REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wvx_1_B DATA FIRST_RESID 20 DATA SEQUENCE KDWTQYVNPL XGSQSTFELS TGNTYPAIAR PWGXNFWTPQ TGKXGDGWQY DATA SEQUENCE TYTANKIRGF KQTHQPSPWI NDYGQFSIXP IVGQPVFDEE KRASWFAHKG DATA SEQUENCE EVATPYYYKV YLAEHDIVTE XTPTERAVLF RFTFPENDHS YVVVDAFDKG DATA SEQUENCE SYIKIIPEEN KIIGYTTRNS GGVPENFKNY FIIEFDKPFT YKATVEQGNL DATA SEQUENCE QENVAEQTTD HAGAIIGFKT RKGEQVNARI ASSFISFEQA AANXNELGKD DATA SEQUENCE NIEQLAQKGK DAWNQVLGKI EVEGGNLDQY RTFYSCLYRS LLFPRKFYEL DATA SEQUENCE DANGQPIHYS PYNGQVLPGY XFTDTGFWDT FRCLFPLLNL XYPSVNKEXQ DATA SEQUENCE EGLINTYLES GFFPEWASPG HRGCXVGNNS ASILVDAYXK GVKVDDIKTL DATA SEQUENCE YEGLIHGTEN VHPEVSSTGR LGYEYYNKLG YVPYDVKINE NAARTLEYAY DATA SEQUENCE DDWCIYRLAK ELKRPKKEIS LFAKRAXNYK NLFDKESKLX RGRNEDGTFQ DATA SEQUENCE SPFSPLKWGD AFTEGNSWHY TWSVFHDPQG LIDLXGGKEX FVTXXDSVFA DATA SEQUENCE VPPIFDDSYY GQVIHEIREX TVXNXGNYAH GNQPIQHXIY LYDYAGQPWK DATA SEQUENCE AQYWLRQVXD RXYTPGPDGY CGDEDNGQTS AWYVFSALGF YPVCPGTDEY DATA SEQUENCE VXGTPLFKKA TLHFENGNSL VIDAPNNSTE NFYIDSXSFN GADHTKNYLR DATA SEQUENCE HEDLFKGGTI KVDXSNRPNL NRGTKEEDXP YSFSKEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.063 176.600 -0.896 0.000 0.988 20 K CA 0.000 55.909 56.287 -0.630 0.000 0.838 20 K CB 0.000 32.052 32.500 -0.747 0.000 1.064 21 D N 0.880 120.751 120.400 -0.882 0.000 2.375 21 D HA 0.653 5.293 4.640 0.000 0.000 0.247 21 D C 0.209 176.009 176.300 -0.834 0.000 1.061 21 D CA -0.361 53.237 54.000 -0.669 0.000 0.834 21 D CB 0.825 41.390 40.800 -0.390 0.000 1.247 21 D HN 0.542 nan 8.370 nan 0.000 0.489 22 W N 2.155 123.327 121.300 -0.214 0.000 2.975 22 W HA 0.019 4.679 4.660 0.000 0.000 0.316 22 W C 1.844 178.212 176.519 -0.252 0.000 1.131 22 W CA 0.510 57.659 57.345 -0.327 0.000 1.624 22 W CB -0.186 28.971 29.460 -0.505 0.000 1.038 22 W HN 0.568 nan 8.180 nan 0.000 0.571 23 T N -0.576 114.000 114.554 0.037 0.000 2.881 23 T HA -0.304 4.046 4.350 0.000 0.000 0.270 23 T C 1.724 176.379 174.700 -0.075 0.000 1.068 23 T CA 1.738 63.859 62.100 0.035 0.000 1.131 23 T CB -0.445 68.528 68.868 0.175 0.000 0.871 23 T HN 0.365 nan 8.240 nan 0.000 0.479 24 Q N 0.018 119.680 119.800 -0.229 0.000 2.234 24 Q HA -0.187 4.154 4.340 0.000 0.000 0.206 24 Q C 1.429 177.255 176.000 -0.291 0.000 0.980 24 Q CA 1.505 57.112 55.803 -0.327 0.000 0.869 24 Q CB -0.768 27.648 28.738 -0.536 0.000 0.912 24 Q HN 0.643 nan 8.270 nan 0.000 0.436 25 Y N 0.532 120.858 120.300 0.043 0.000 2.511 25 Y HA 0.232 4.782 4.550 0.000 0.000 0.279 25 Y C 0.588 176.563 175.900 0.125 0.000 1.157 25 Y CA -0.610 57.578 58.100 0.146 0.000 1.300 25 Y CB 0.574 39.222 38.460 0.312 0.000 1.052 25 Y HN -0.109 nan 8.280 nan 0.000 0.529 26 V N 2.161 122.146 119.914 0.119 0.000 2.455 26 V HA 0.068 4.188 4.120 0.000 0.000 0.273 26 V C -0.045 175.967 176.094 -0.136 0.000 1.045 26 V CA -0.565 61.707 62.300 -0.046 0.000 0.976 26 V CB 0.723 32.354 31.823 -0.319 0.000 0.993 26 V HN 0.216 nan 8.190 nan 0.000 0.475 27 N N 6.972 125.623 118.700 -0.083 0.000 2.546 27 N HA 0.401 5.141 4.740 0.000 0.000 0.238 27 N C -1.865 173.587 175.510 -0.097 0.000 0.984 27 N CA -2.153 50.854 53.050 -0.072 0.000 0.935 27 N CB 1.922 40.413 38.487 0.007 0.000 1.122 27 N HN 0.228 nan 8.380 nan 0.000 0.510 28 P HA 0.019 nan 4.420 nan 0.000 0.230 28 P C 0.076 177.393 177.300 0.028 0.000 1.158 28 P CA 0.761 63.790 63.100 -0.119 0.000 0.769 28 P CB 0.346 31.915 31.700 -0.220 0.000 0.807 32 S N -0.420 115.433 115.700 0.255 0.000 2.496 32 S HA 0.122 4.592 4.470 0.000 0.000 0.224 32 S C 1.048 175.860 174.600 0.354 0.000 0.996 32 S CA 0.588 59.012 58.200 0.374 0.000 0.927 32 S CB 0.147 63.697 63.200 0.584 0.000 0.774 32 S HN 0.372 nan 8.310 nan 0.000 0.524 33 Q N 1.493 121.430 119.800 0.229 0.000 2.503 33 Q HA 0.543 4.883 4.340 0.000 0.000 0.227 33 Q C -1.046 175.047 176.000 0.154 0.000 1.109 33 Q CA -0.313 55.600 55.803 0.184 0.000 0.922 33 Q CB 0.157 28.911 28.738 0.027 0.000 1.249 33 Q HN 0.342 nan 8.270 nan 0.000 0.530 34 S N 1.935 117.752 115.700 0.194 0.000 2.535 34 S HA 0.605 5.075 4.470 0.000 0.000 0.272 34 S C -0.998 173.712 174.600 0.183 0.000 1.149 34 S CA -0.382 57.937 58.200 0.198 0.000 0.888 34 S CB 1.740 65.095 63.200 0.259 0.000 1.110 34 S HN 0.646 nan 8.310 nan 0.000 0.463 35 T N 1.024 115.641 114.554 0.105 0.000 2.907 35 T HA 0.557 4.907 4.350 0.000 0.000 0.290 35 T C 0.774 175.459 174.700 -0.025 0.000 1.066 35 T CA -0.701 61.374 62.100 -0.042 0.000 1.012 35 T CB 0.906 69.749 68.868 -0.041 0.000 1.184 35 T HN 0.521 nan 8.240 nan 0.000 0.522 36 F N 1.452 121.169 119.950 -0.388 0.000 2.120 36 F HA -0.029 4.498 4.527 0.000 0.000 0.300 36 F C 2.040 177.831 175.800 -0.016 0.000 1.095 36 F CA 1.815 59.665 58.000 -0.250 0.000 1.249 36 F CB -0.228 38.528 39.000 -0.406 0.000 0.995 36 F HN 0.700 nan 8.300 nan 0.000 0.480 37 E N -0.161 120.076 120.200 0.061 0.000 2.285 37 E HA 0.088 4.438 4.350 0.000 0.000 0.194 37 E C -0.278 176.331 176.600 0.015 0.000 0.997 37 E CA 0.612 57.025 56.400 0.021 0.000 0.845 37 E CB 0.178 29.922 29.700 0.074 0.000 0.782 37 E HN 0.290 nan 8.360 nan 0.000 0.491 38 L N -0.005 121.234 121.223 0.026 0.000 2.617 38 L HA 0.291 4.631 4.340 0.000 0.000 0.259 38 L C -0.920 175.993 176.870 0.073 0.000 0.995 38 L CA -0.294 54.578 54.840 0.054 0.000 0.899 38 L CB 1.703 43.784 42.059 0.036 0.000 1.181 38 L HN -0.182 nan 8.230 nan 0.000 0.437 39 S N 1.461 117.221 115.700 0.101 0.000 2.549 39 S HA 0.385 4.855 4.470 0.000 0.000 0.279 39 S C 0.930 175.607 174.600 0.129 0.000 1.321 39 S CA 0.397 58.674 58.200 0.128 0.000 1.054 39 S CB 0.526 63.817 63.200 0.151 0.000 0.899 39 S HN 0.737 nan 8.310 nan 0.000 0.497 40 T N 1.329 115.967 114.554 0.141 0.000 3.266 40 T HA 0.564 4.914 4.350 0.000 0.000 0.278 40 T C 1.022 175.853 174.700 0.219 0.000 1.010 40 T CA 0.110 62.298 62.100 0.146 0.000 0.909 40 T CB 0.190 69.123 68.868 0.108 0.000 1.122 40 T HN 1.104 nan 8.240 nan 0.000 0.536 41 G N 1.600 110.500 108.800 0.166 0.000 3.006 41 G HA2 -0.165 3.795 3.960 0.000 0.000 0.195 41 G HA3 -0.165 3.795 3.960 0.000 0.000 0.195 41 G C 0.152 175.064 174.900 0.021 0.000 1.034 41 G CA -0.271 44.869 45.100 0.067 0.000 0.807 41 G HN 0.373 nan 8.290 nan 0.000 0.469 42 N N 1.605 120.365 118.700 0.100 0.000 2.705 42 N HA -0.148 4.592 4.740 0.000 0.000 0.255 42 N C 0.458 175.950 175.510 -0.029 0.000 1.008 42 N CA 1.923 54.993 53.050 0.033 0.000 0.742 42 N CB -1.524 36.917 38.487 -0.076 0.000 0.906 42 N HN 1.355 nan 8.380 nan 0.000 0.541 43 T N -2.458 112.128 114.554 0.053 0.000 2.948 43 T HA 0.758 5.108 4.350 0.000 0.000 0.285 43 T C 0.011 174.786 174.700 0.126 0.000 1.019 43 T CA -0.771 61.330 62.100 0.002 0.000 1.013 43 T CB 1.958 70.830 68.868 0.007 0.000 1.117 43 T HN 0.249 nan 8.240 nan 0.000 0.533 44 Y N -2.150 118.204 120.300 0.089 0.000 2.602 44 Y HA 0.759 5.309 4.550 0.000 0.000 0.342 44 Y C -3.042 172.849 175.900 -0.015 0.000 1.029 44 Y CA -3.630 54.509 58.100 0.065 0.000 1.080 44 Y CB 0.395 38.891 38.460 0.059 0.000 1.284 44 Y HN 0.372 nan 8.280 nan 0.000 0.485 45 P HA 0.243 nan 4.420 nan 0.000 0.277 45 P C -0.744 176.563 177.300 0.011 0.000 1.354 45 P CA 0.095 63.138 63.100 -0.096 0.000 0.891 45 P CB 0.474 32.006 31.700 -0.280 0.000 1.058 46 A N 6.292 129.083 122.820 -0.048 0.000 2.437 46 A HA 0.331 4.651 4.320 0.000 0.000 0.303 46 A C 0.367 177.894 177.584 -0.094 0.000 1.324 46 A CA -0.429 51.541 52.037 -0.112 0.000 0.983 46 A CB -0.508 18.170 19.000 -0.537 0.000 1.142 46 A HN 0.378 nan 8.150 nan 0.000 0.541 47 I N 2.264 122.822 120.570 -0.021 0.000 2.322 47 I HA 0.562 4.732 4.170 0.000 0.000 0.292 47 I C 0.559 176.727 176.117 0.085 0.000 1.060 47 I CA 0.255 61.561 61.300 0.009 0.000 1.309 47 I CB -0.345 37.662 38.000 0.012 0.000 1.415 47 I HN 0.713 nan 8.210 nan 0.000 0.492 48 A N 7.102 129.998 122.820 0.127 0.000 2.567 48 A HA 0.683 5.004 4.320 0.000 0.000 0.291 48 A C -0.553 177.273 177.584 0.403 0.000 1.048 48 A CA -0.893 51.258 52.037 0.190 0.000 0.661 48 A CB 1.553 20.428 19.000 -0.209 0.000 1.288 48 A HN 0.458 nan 8.150 nan 0.000 0.424 49 R N -0.048 120.615 120.500 0.272 0.000 2.560 49 R HA 0.475 4.815 4.340 0.000 0.000 0.270 49 R C -2.643 173.574 176.300 -0.138 0.000 1.074 49 R CA -2.056 54.083 56.100 0.065 0.000 1.140 49 R CB -0.432 29.885 30.300 0.029 0.000 1.073 49 R HN 0.419 nan 8.270 nan 0.000 0.527 50 P HA -0.116 nan 4.420 nan 0.000 0.262 50 P C -0.284 176.853 177.300 -0.272 0.000 1.182 50 P CA 0.463 62.967 63.100 -0.993 0.000 0.761 50 P CB 0.203 31.110 31.700 -1.321 0.000 0.795 51 W N 0.279 121.604 121.300 0.042 0.000 4.973 51 W HA -0.168 4.492 4.660 0.000 0.000 0.350 51 W C 0.839 177.481 176.519 0.205 0.000 1.280 51 W CA 0.890 58.334 57.345 0.166 0.000 0.854 51 W CB -2.440 27.136 29.460 0.193 0.000 2.367 51 W HN 0.468 nan 8.180 nan 0.000 1.511 55 F N 0.553 120.357 119.950 -0.242 0.000 2.399 55 F HA 0.589 5.116 4.527 0.000 0.000 0.328 55 F C 0.160 175.755 175.800 -0.343 0.000 1.084 55 F CA -0.854 57.083 58.000 -0.106 0.000 1.053 55 F CB 0.735 39.715 39.000 -0.034 0.000 1.209 55 F HN 0.312 nan 8.300 nan 0.000 0.502 56 W N 0.221 121.585 121.300 0.107 0.000 2.736 56 W HA 0.582 5.242 4.660 0.000 0.000 0.335 56 W C -0.281 176.212 176.519 -0.044 0.000 1.059 56 W CA -0.578 56.758 57.345 -0.016 0.000 1.226 56 W CB 2.088 31.517 29.460 -0.052 0.000 1.416 56 W HN 0.364 nan 8.180 nan 0.000 0.505 57 T N 4.098 118.707 114.554 0.093 0.000 2.956 57 T HA 0.430 4.780 4.350 0.000 0.000 0.312 57 T C -2.825 171.818 174.700 -0.096 0.000 1.151 57 T CA -2.024 60.042 62.100 -0.058 0.000 1.024 57 T CB 1.339 70.164 68.868 -0.072 0.000 1.140 57 T HN 0.087 nan 8.240 nan 0.000 0.473 58 P HA 0.112 nan 4.420 nan 0.000 0.266 58 P C -1.085 176.145 177.300 -0.117 0.000 1.195 58 P CA -0.080 62.841 63.100 -0.298 0.000 0.768 58 P CB 0.502 31.977 31.700 -0.376 0.000 0.838 59 Q N 1.790 121.457 119.800 -0.221 0.000 2.381 59 Q HA 0.239 4.579 4.340 0.000 0.000 0.263 59 Q C 0.724 176.633 176.000 -0.151 0.000 1.030 59 Q CA -0.357 55.376 55.803 -0.116 0.000 0.772 59 Q CB 0.977 29.651 28.738 -0.107 0.000 1.232 59 Q HN 0.518 nan 8.270 nan 0.000 0.476 60 T N -0.144 114.352 114.554 -0.097 0.000 3.031 60 T HA 0.193 4.543 4.350 0.000 0.000 0.254 60 T C 0.938 175.576 174.700 -0.104 0.000 1.060 60 T CA 0.480 62.495 62.100 -0.141 0.000 1.135 60 T CB 0.082 68.832 68.868 -0.196 0.000 0.896 60 T HN 0.507 nan 8.240 nan 0.000 0.472 61 G N 1.775 110.543 108.800 -0.054 0.000 2.569 61 G HA2 0.422 4.382 3.960 0.000 0.000 0.249 61 G HA3 0.422 4.382 3.960 0.000 0.000 0.249 61 G C -0.079 174.783 174.900 -0.063 0.000 1.216 61 G CA -0.680 44.399 45.100 -0.035 0.000 0.845 61 G HN 0.376 nan 8.290 nan 0.000 0.568 65 D N 1.364 121.776 120.400 0.020 0.000 2.390 65 D HA 0.370 5.010 4.640 0.000 0.000 0.249 65 D C 1.684 178.024 176.300 0.066 0.000 1.144 65 D CA 0.578 54.621 54.000 0.072 0.000 0.880 65 D CB 1.523 42.367 40.800 0.075 0.000 1.182 65 D HN 0.045 nan 8.370 nan 0.000 0.451 66 G N 3.593 112.440 108.800 0.078 0.000 2.471 66 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 66 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 66 G C 0.652 175.361 174.900 -0.317 0.000 1.125 66 G CA -0.174 44.808 45.100 -0.197 0.000 0.775 66 G HN 0.579 nan 8.290 nan 0.000 0.548 67 W N 2.255 123.500 121.300 -0.092 0.000 1.912 67 W HA 0.227 4.887 4.660 0.000 0.000 0.399 67 W C 1.308 177.816 176.519 -0.019 0.000 0.800 67 W CA -0.567 56.751 57.345 -0.046 0.000 1.593 67 W CB 0.003 29.430 29.460 -0.055 0.000 1.769 67 W HN 0.512 nan 8.180 nan 0.000 0.281 68 Q N 0.894 120.732 119.800 0.063 0.000 2.311 68 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 68 Q C -0.041 176.027 176.000 0.114 0.000 0.954 68 Q CA 1.120 56.940 55.803 0.027 0.000 0.885 68 Q CB 0.151 28.823 28.738 -0.110 0.000 0.963 68 Q HN 0.377 nan 8.270 nan 0.000 0.471 69 Y N 1.532 121.870 120.300 0.065 0.000 2.354 69 Y HA 0.357 4.907 4.550 0.000 0.000 0.330 69 Y C -1.248 174.778 175.900 0.209 0.000 1.011 69 Y CA -0.672 57.497 58.100 0.114 0.000 1.099 69 Y CB 2.006 40.543 38.460 0.128 0.000 1.179 69 Y HN 0.088 nan 8.280 nan 0.000 0.442 70 T N 1.926 116.406 114.554 -0.125 0.000 2.863 70 T HA 0.188 4.538 4.350 0.000 0.000 0.285 70 T C 0.203 174.848 174.700 -0.091 0.000 1.009 70 T CA -0.544 61.585 62.100 0.048 0.000 0.989 70 T CB 1.243 70.168 68.868 0.095 0.000 1.004 70 T HN 0.743 nan 8.240 nan 0.000 0.455 71 Y N 2.838 123.177 120.300 0.066 0.000 2.274 71 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 71 Y C 2.611 178.616 175.900 0.175 0.000 1.145 71 Y CA 2.286 60.473 58.100 0.145 0.000 1.203 71 Y CB -0.202 38.317 38.460 0.097 0.000 0.984 71 Y HN 0.873 nan 8.280 nan 0.000 0.533 72 T N -1.588 113.061 114.554 0.158 0.000 3.129 72 T HA 0.381 4.731 4.350 0.000 0.000 0.251 72 T C 0.780 175.432 174.700 -0.080 0.000 1.117 72 T CA 0.135 62.273 62.100 0.063 0.000 1.034 72 T CB -0.609 68.306 68.868 0.078 0.000 0.968 72 T HN 0.340 nan 8.240 nan 0.000 0.526 73 A N 1.759 124.503 122.820 -0.127 0.000 2.445 73 A HA 0.429 4.749 4.320 0.000 0.000 0.242 73 A C 1.133 178.521 177.584 -0.326 0.000 1.075 73 A CA -0.567 51.352 52.037 -0.197 0.000 0.777 73 A CB 0.190 19.089 19.000 -0.168 0.000 1.013 73 A HN 0.322 nan 8.150 nan 0.000 0.493 74 N N 0.131 118.558 118.700 -0.454 0.000 2.356 74 N HA 0.085 4.825 4.740 0.000 0.000 0.178 74 N C -0.323 174.791 175.510 -0.660 0.000 1.075 74 N CA 0.793 53.355 53.050 -0.814 0.000 0.889 74 N CB 0.311 37.927 38.487 -1.452 0.000 0.999 74 N HN 0.632 nan 8.380 nan 0.000 0.464 75 K N 0.273 120.492 120.400 -0.301 0.000 2.469 75 K HA 0.494 4.814 4.320 0.000 0.000 0.254 75 K C -0.876 175.701 176.600 -0.038 0.000 0.939 75 K CA -0.551 55.663 56.287 -0.121 0.000 0.812 75 K CB 2.701 35.016 32.500 -0.308 0.000 1.301 75 K HN -0.169 nan 8.250 nan 0.000 0.433 76 I N 2.907 123.411 120.570 -0.110 0.000 2.359 76 I HA 0.272 4.442 4.170 0.000 0.000 0.294 76 I C 1.280 177.260 176.117 -0.229 0.000 0.987 76 I CA -0.319 60.801 61.300 -0.301 0.000 1.225 76 I CB 1.162 38.833 38.000 -0.547 0.000 1.366 76 I HN 0.651 nan 8.210 nan 0.000 0.466 77 R N 4.283 124.641 120.500 -0.236 0.000 2.476 77 R HA 0.499 4.839 4.340 0.000 0.000 0.276 77 R C 0.149 176.336 176.300 -0.187 0.000 0.941 77 R CA -0.137 55.857 56.100 -0.176 0.000 1.088 77 R CB 0.916 31.126 30.300 -0.151 0.000 1.216 77 R HN 0.716 nan 8.270 nan 0.000 0.533 78 G N 0.558 109.182 108.800 -0.293 0.000 2.466 78 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 78 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 78 G C -1.950 172.690 174.900 -0.434 0.000 1.460 78 G CA -0.872 44.093 45.100 -0.224 0.000 0.791 78 G HN 0.035 nan 8.290 nan 0.000 0.505 79 F N 0.865 120.854 119.950 0.065 0.000 2.449 79 F HA 0.655 5.182 4.527 0.000 0.000 0.342 79 F C 0.429 176.350 175.800 0.203 0.000 1.127 79 F CA -0.703 57.406 58.000 0.181 0.000 0.975 79 F CB 2.554 41.775 39.000 0.368 0.000 1.146 79 F HN 0.340 nan 8.300 nan 0.000 0.444 80 K N 3.390 123.896 120.400 0.177 0.000 2.324 80 K HA 0.317 4.637 4.320 0.000 0.000 0.253 80 K C -0.980 175.153 176.600 -0.778 0.000 0.932 80 K CA -0.708 55.410 56.287 -0.283 0.000 0.799 80 K CB 1.838 34.191 32.500 -0.244 0.000 1.154 80 K HN 0.745 nan 8.250 nan 0.000 0.425 81 Q N 2.560 121.415 119.800 -1.576 0.000 2.288 81 Q HA 0.131 4.471 4.340 0.000 0.000 0.258 81 Q C -1.139 174.231 176.000 -1.049 0.000 0.957 81 Q CA 0.242 54.926 55.803 -1.866 0.000 0.919 81 Q CB 1.290 28.846 28.738 -1.970 0.000 1.185 81 Q HN 0.646 nan 8.270 nan 0.000 0.408 82 T N 2.245 116.261 114.554 -0.895 0.000 2.896 82 T HA 0.409 4.759 4.350 0.000 0.000 0.297 82 T C -0.887 173.311 174.700 -0.837 0.000 1.108 82 T CA -0.474 61.229 62.100 -0.661 0.000 1.004 82 T CB 0.986 69.545 68.868 -0.514 0.000 1.159 82 T HN 0.795 nan 8.240 nan 0.000 0.499 83 H N 0.469 119.332 119.070 -0.344 0.000 2.916 83 H HA 0.346 4.902 4.556 0.000 0.000 0.262 83 H C 0.461 175.769 175.328 -0.034 0.000 1.178 83 H CA -0.385 55.462 56.048 -0.336 0.000 1.090 83 H CB 0.602 29.925 29.762 -0.731 0.000 1.657 83 H HN 0.463 nan 8.280 nan 0.000 0.601 84 Q N 3.632 123.498 119.800 0.110 0.000 2.289 84 Q HA 0.051 4.391 4.340 0.000 0.000 0.273 84 Q C -1.683 174.594 176.000 0.463 0.000 1.029 84 Q CA -1.577 54.359 55.803 0.222 0.000 0.896 84 Q CB 1.171 29.938 28.738 0.048 0.000 1.182 84 Q HN 0.176 nan 8.270 nan 0.000 0.385 85 P HA 0.025 nan 4.420 nan 0.000 0.234 85 P C -0.475 176.818 177.300 -0.011 0.000 1.175 85 P CA 0.477 63.602 63.100 0.042 0.000 0.801 85 P CB 0.536 32.332 31.700 0.160 0.000 0.891 86 S N -2.092 113.632 115.700 0.040 0.000 2.587 86 S HA 0.436 4.906 4.470 0.000 0.000 0.269 86 S C -2.659 171.795 174.600 -0.243 0.000 1.154 86 S CA -1.155 57.007 58.200 -0.064 0.000 0.824 86 S CB 1.544 64.781 63.200 0.063 0.000 1.118 86 S HN -0.258 nan 8.310 nan 0.000 0.462 87 P HA 0.037 nan 4.420 nan 0.000 0.221 87 P C 0.728 177.589 177.300 -0.731 0.000 1.150 87 P CA 0.977 63.495 63.100 -0.970 0.000 0.800 87 P CB -0.227 30.225 31.700 -2.080 0.000 0.787 88 W N -0.035 121.133 121.300 -0.219 0.000 2.409 88 W HA -0.019 4.641 4.660 0.000 0.000 0.299 88 W C 2.317 178.754 176.519 -0.138 0.000 1.203 88 W CA -0.009 57.268 57.345 -0.114 0.000 1.298 88 W CB -1.097 28.316 29.460 -0.079 0.000 1.127 88 W HN -0.206 nan 8.180 nan 0.000 0.528 89 I N 0.032 120.594 120.570 -0.014 0.000 2.439 89 I HA -0.166 4.004 4.170 0.000 0.000 0.251 89 I C 1.367 177.456 176.117 -0.047 0.000 1.139 89 I CA 1.207 62.435 61.300 -0.121 0.000 1.438 89 I CB -1.493 36.346 38.000 -0.269 0.000 1.085 89 I HN 0.220 nan 8.210 nan 0.000 0.427 90 N N 0.881 119.552 118.700 -0.048 0.000 3.057 90 N HA -0.221 4.519 4.740 0.000 0.000 0.194 90 N C -0.285 175.256 175.510 0.051 0.000 0.872 90 N CA 1.274 54.310 53.050 -0.024 0.000 0.916 90 N CB -0.464 38.021 38.487 -0.004 0.000 0.864 90 N HN 0.215 nan 8.380 nan 0.000 0.641 91 D N -0.892 119.552 120.400 0.073 0.000 2.477 91 D HA 0.727 5.367 4.640 0.000 0.000 0.234 91 D C -1.031 175.384 176.300 0.193 0.000 1.048 91 D CA -0.043 54.008 54.000 0.085 0.000 0.959 91 D CB 1.081 41.877 40.800 -0.007 0.000 1.408 91 D HN 0.447 nan 8.370 nan 0.000 0.496 92 Y N -2.211 118.174 120.300 0.143 0.000 2.656 92 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 92 Y C 0.274 176.416 175.900 0.403 0.000 1.179 92 Y CA -1.064 57.143 58.100 0.179 0.000 1.050 92 Y CB 0.923 39.359 38.460 -0.041 0.000 1.308 92 Y HN 0.527 nan 8.280 nan 0.000 0.456 93 G N 2.047 111.242 108.800 0.658 0.000 2.333 93 G HA2 -0.101 3.859 3.960 0.000 0.000 0.296 93 G HA3 -0.101 3.859 3.960 0.000 0.000 0.296 93 G C -0.837 174.220 174.900 0.263 0.000 1.059 93 G CA 0.345 45.780 45.100 0.558 0.000 1.050 93 G HN 1.005 nan 8.290 nan 0.000 0.508 94 Q N -0.820 119.018 119.800 0.064 0.000 2.337 94 Q HA 0.841 5.181 4.340 0.000 0.000 0.270 94 Q C -0.371 175.258 176.000 -0.620 0.000 1.043 94 Q CA -1.259 54.333 55.803 -0.352 0.000 0.794 94 Q CB 2.119 30.616 28.738 -0.400 0.000 1.281 94 Q HN 1.038 nan 8.270 nan 0.000 0.446 95 F N -0.950 118.473 119.950 -0.878 0.000 2.711 95 F HA 0.844 5.371 4.527 0.000 0.000 0.313 95 F C -1.319 174.162 175.800 -0.532 0.000 1.141 95 F CA -0.803 56.705 58.000 -0.821 0.000 0.941 95 F CB 1.403 40.037 39.000 -0.611 0.000 1.349 95 F HN 0.702 nan 8.300 nan 0.000 0.464 96 S N 1.459 117.077 115.700 -0.137 0.000 2.618 96 S HA 0.843 5.313 4.470 0.000 0.000 0.277 96 S C -1.479 173.195 174.600 0.123 0.000 1.138 96 S CA -0.670 57.500 58.200 -0.050 0.000 0.844 96 S CB 2.031 65.294 63.200 0.105 0.000 1.127 96 S HN 1.182 nan 8.310 nan 0.000 0.474 100 I N -1.033 119.396 120.570 -0.236 0.000 3.279 100 I HA 0.918 5.088 4.170 0.000 0.000 0.315 100 I C -1.056 174.991 176.117 -0.116 0.000 1.225 100 I CA -1.255 59.680 61.300 -0.609 0.000 0.947 100 I CB 2.104 39.779 38.000 -0.541 0.000 1.293 100 I HN 0.311 nan 8.210 nan 0.000 0.468 101 V N -0.616 119.275 119.914 -0.038 0.000 3.130 101 V HA 1.041 5.161 4.120 0.000 0.000 0.310 101 V C 0.256 176.463 176.094 0.188 0.000 1.158 101 V CA 0.344 62.719 62.300 0.126 0.000 1.029 101 V CB 0.703 32.628 31.823 0.169 0.000 1.057 101 V HN 1.972 nan 8.190 nan 0.000 0.436 102 G N 1.535 110.439 108.800 0.174 0.000 3.138 102 G HA2 -0.121 3.839 3.960 0.000 0.000 0.247 102 G HA3 -0.121 3.839 3.960 0.000 0.000 0.247 102 G C -0.230 174.764 174.900 0.158 0.000 1.642 102 G CA 0.192 45.384 45.100 0.153 0.000 1.087 102 G HN 1.184 nan 8.290 nan 0.000 0.558 103 Q N 2.196 122.036 119.800 0.066 0.000 2.235 103 Q HA 0.512 4.852 4.340 0.000 0.000 0.256 103 Q C -2.596 173.241 176.000 -0.271 0.000 0.951 103 Q CA -1.758 53.997 55.803 -0.080 0.000 0.890 103 Q CB 2.414 31.098 28.738 -0.090 0.000 1.279 103 Q HN 0.430 nan 8.270 nan 0.000 0.444 104 P HA 0.050 nan 4.420 nan 0.000 0.279 104 P C -0.798 176.270 177.300 -0.387 0.000 1.318 104 P CA -0.056 62.478 63.100 -0.943 0.000 0.819 104 P CB 0.316 31.253 31.700 -1.272 0.000 0.927 105 V N 1.269 121.043 119.914 -0.233 0.000 2.540 105 V HA 0.439 4.559 4.120 0.000 0.000 0.302 105 V C 0.366 176.446 176.094 -0.023 0.000 1.035 105 V CA -0.702 61.543 62.300 -0.092 0.000 0.873 105 V CB 1.679 33.467 31.823 -0.059 0.000 0.992 105 V HN 0.285 nan 8.190 nan 0.000 0.428 106 F N 1.927 121.802 119.950 -0.126 0.000 2.505 106 F HA 0.273 4.800 4.527 0.000 0.000 0.289 106 F C 1.373 177.117 175.800 -0.093 0.000 1.101 106 F CA 0.364 58.297 58.000 -0.112 0.000 1.446 106 F CB 0.285 39.204 39.000 -0.135 0.000 1.123 106 F HN 0.805 nan 8.300 nan 0.000 0.564 107 D N 2.145 122.546 120.400 0.001 0.000 2.586 107 D HA -0.151 4.489 4.640 0.000 0.000 0.234 107 D C 1.131 177.339 176.300 -0.154 0.000 1.132 107 D CA 0.621 54.587 54.000 -0.057 0.000 0.860 107 D CB 0.821 41.612 40.800 -0.015 0.000 1.159 107 D HN 0.680 nan 8.370 nan 0.000 0.490 108 E N 2.552 122.636 120.200 -0.193 0.000 2.333 108 E HA -0.206 4.144 4.350 0.000 0.000 0.198 108 E C 1.059 177.580 176.600 -0.131 0.000 1.007 108 E CA 0.983 57.261 56.400 -0.203 0.000 0.845 108 E CB 0.097 29.673 29.700 -0.206 0.000 0.766 108 E HN 0.537 nan 8.360 nan 0.000 0.507 109 E N 0.738 120.881 120.200 -0.096 0.000 2.060 109 E HA -0.069 4.281 4.350 0.000 0.000 0.189 109 E C 2.376 178.946 176.600 -0.049 0.000 0.974 109 E CA 1.581 57.938 56.400 -0.073 0.000 0.808 109 E CB -0.022 29.642 29.700 -0.059 0.000 0.768 109 E HN 0.339 nan 8.360 nan 0.000 0.453 110 K N 1.665 122.042 120.400 -0.039 0.000 2.103 110 K HA -0.163 4.157 4.320 0.000 0.000 0.207 110 K C 1.875 178.483 176.600 0.014 0.000 1.048 110 K CA 1.854 58.133 56.287 -0.013 0.000 0.930 110 K CB -0.932 31.559 32.500 -0.015 0.000 0.716 110 K HN 0.269 nan 8.250 nan 0.000 0.444 111 R N -0.258 120.237 120.500 -0.008 0.000 2.275 111 R HA 0.326 4.667 4.340 0.000 0.000 0.199 111 R C 1.253 177.630 176.300 0.127 0.000 0.989 111 R CA 0.513 56.641 56.100 0.046 0.000 1.016 111 R CB -0.456 29.808 30.300 -0.059 0.000 0.918 111 R HN 0.303 nan 8.270 nan 0.000 0.473 112 A N 1.342 124.177 122.820 0.025 0.000 2.406 112 A HA 0.313 4.633 4.320 0.000 0.000 0.243 112 A C -0.284 177.300 177.584 0.000 0.000 1.082 112 A CA 0.006 52.039 52.037 -0.008 0.000 0.786 112 A CB 0.787 19.739 19.000 -0.081 0.000 1.029 112 A HN 0.347 nan 8.150 nan 0.000 0.495 113 S N -0.137 115.552 115.700 -0.017 0.000 2.557 113 S HA 0.496 4.966 4.470 0.000 0.000 0.291 113 S C -0.919 173.726 174.600 0.074 0.000 1.116 113 S CA -0.553 57.633 58.200 -0.023 0.000 0.992 113 S CB 0.253 63.433 63.200 -0.033 0.000 1.028 113 S HN 0.564 nan 8.310 nan 0.000 0.484 114 W N 4.320 125.606 121.300 -0.023 0.000 2.253 114 W HA 0.338 4.998 4.660 0.000 0.000 0.348 114 W C 0.230 176.835 176.519 0.144 0.000 1.267 114 W CA 0.633 57.993 57.345 0.025 0.000 1.298 114 W CB 0.322 29.757 29.460 -0.043 0.000 1.181 114 W HN 0.591 nan 8.180 nan 0.000 0.585 115 F N 0.346 120.396 119.950 0.165 0.000 2.779 115 F HA 0.852 5.379 4.527 0.000 0.000 0.316 115 F C -1.238 174.603 175.800 0.068 0.000 1.164 115 F CA -2.086 55.976 58.000 0.103 0.000 0.924 115 F CB 0.554 39.571 39.000 0.028 0.000 1.348 115 F HN 0.418 nan 8.300 nan 0.000 0.467 116 A N 0.282 123.005 122.820 -0.161 0.000 2.435 116 A HA 0.552 4.872 4.320 0.000 0.000 0.304 116 A C -0.016 177.458 177.584 -0.183 0.000 1.064 116 A CA -0.708 51.112 52.037 -0.361 0.000 0.727 116 A CB 0.593 19.550 19.000 -0.072 0.000 1.284 116 A HN 0.975 nan 8.150 nan 0.000 0.415 117 H N 1.028 120.045 119.070 -0.088 0.000 2.456 117 H HA -0.064 4.492 4.556 0.000 0.000 0.296 117 H C 0.967 176.372 175.328 0.128 0.000 1.079 117 H CA 1.729 57.837 56.048 0.100 0.000 1.322 117 H CB 0.223 29.998 29.762 0.022 0.000 1.388 117 H HN 0.672 nan 8.280 nan 0.000 0.538 118 K N 0.181 120.681 120.400 0.167 0.000 2.486 118 K HA 0.011 4.331 4.320 0.000 0.000 0.194 118 K C 1.628 178.297 176.600 0.114 0.000 1.033 118 K CA 0.510 56.875 56.287 0.130 0.000 1.004 118 K CB 0.383 32.937 32.500 0.091 0.000 0.798 118 K HN 0.175 nan 8.250 nan 0.000 0.495 119 G N 0.770 109.660 108.800 0.150 0.000 3.502 119 G HA2 -0.006 3.954 3.960 0.000 0.000 0.267 119 G HA3 -0.006 3.954 3.960 0.000 0.000 0.267 119 G C -0.461 174.549 174.900 0.183 0.000 1.090 119 G CA -0.190 45.015 45.100 0.174 0.000 0.795 119 G HN 0.143 nan 8.290 nan 0.000 0.535 120 E N 0.279 120.574 120.200 0.157 0.000 2.272 120 E HA 0.539 4.889 4.350 0.000 0.000 0.269 120 E C -1.627 174.968 176.600 -0.008 0.000 0.877 120 E CA -0.570 55.876 56.400 0.078 0.000 0.755 120 E CB 2.714 32.577 29.700 0.272 0.000 1.192 120 E HN -0.113 nan 8.360 nan 0.000 0.422 121 V N 2.577 122.367 119.914 -0.206 0.000 2.443 121 V HA 0.642 4.762 4.120 0.000 0.000 0.293 121 V C -0.583 175.355 176.094 -0.261 0.000 1.021 121 V CA -0.616 61.602 62.300 -0.137 0.000 0.848 121 V CB 1.229 33.041 31.823 -0.017 0.000 0.998 121 V HN 0.731 nan 8.190 nan 0.000 0.424 122 A N 3.816 126.587 122.820 -0.082 0.000 2.291 122 A HA 0.882 5.202 4.320 0.000 0.000 0.311 122 A C 0.093 177.603 177.584 -0.124 0.000 1.224 122 A CA -0.284 51.750 52.037 -0.005 0.000 0.821 122 A CB 1.159 20.250 19.000 0.152 0.000 1.172 122 A HN 0.916 nan 8.150 nan 0.000 0.494 123 T N -0.357 114.051 114.554 -0.244 0.000 2.916 123 T HA 0.684 5.034 4.350 0.000 0.000 0.292 123 T C -2.533 171.846 174.700 -0.536 0.000 1.064 123 T CA -1.847 59.967 62.100 -0.478 0.000 1.011 123 T CB 1.753 70.125 68.868 -0.825 0.000 1.152 123 T HN 0.098 nan 8.240 nan 0.000 0.510 124 P HA 0.023 nan 4.420 nan 0.000 0.222 124 P C 0.581 177.760 177.300 -0.200 0.000 1.147 124 P CA 0.830 63.561 63.100 -0.615 0.000 0.790 124 P CB -0.324 30.592 31.700 -1.306 0.000 0.780 125 Y N -4.473 115.812 120.300 -0.025 0.000 2.481 125 Y HA 0.493 5.043 4.550 0.000 0.000 0.247 125 Y C 0.059 176.054 175.900 0.159 0.000 1.151 125 Y CA -1.207 56.977 58.100 0.139 0.000 1.238 125 Y CB -0.116 38.457 38.460 0.188 0.000 1.179 125 Y HN -0.172 nan 8.280 nan 0.000 0.524 126 Y N 0.471 120.545 120.300 -0.377 0.000 2.474 126 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 126 Y C -2.461 173.334 175.900 -0.176 0.000 1.160 126 Y CA -2.258 55.711 58.100 -0.218 0.000 1.056 126 Y CB 1.048 39.397 38.460 -0.184 0.000 1.330 126 Y HN 0.059 nan 8.280 nan 0.000 0.447 127 Y N 6.177 126.032 120.300 -0.743 0.000 2.442 127 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 127 Y C -1.481 173.956 175.900 -0.771 0.000 0.976 127 Y CA -0.858 56.891 58.100 -0.586 0.000 1.040 127 Y CB 1.590 39.884 38.460 -0.276 0.000 1.228 127 Y HN 0.711 nan 8.280 nan 0.000 0.451 128 K N 5.118 124.856 120.400 -1.103 0.000 2.464 128 K HA 0.812 5.132 4.320 0.000 0.000 0.253 128 K C -2.439 173.819 176.600 -0.570 0.000 0.933 128 K CA -0.836 55.055 56.287 -0.660 0.000 0.801 128 K CB 2.348 34.625 32.500 -0.372 0.000 1.271 128 K HN 0.581 nan 8.250 nan 0.000 0.430 129 V N 3.761 123.581 119.914 -0.157 0.000 3.077 129 V HA 0.405 4.525 4.120 0.000 0.000 0.299 129 V C -2.111 174.108 176.094 0.209 0.000 1.276 129 V CA -0.742 61.587 62.300 0.048 0.000 0.993 129 V CB 1.882 33.803 31.823 0.163 0.000 1.076 129 V HN 0.808 nan 8.190 nan 0.000 0.434 130 Y N 5.706 126.084 120.300 0.129 0.000 2.341 130 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 130 Y C -0.431 175.589 175.900 0.200 0.000 0.997 130 Y CA -0.706 57.478 58.100 0.141 0.000 1.149 130 Y CB 1.290 39.816 38.460 0.111 0.000 1.171 130 Y HN 0.586 nan 8.280 nan 0.000 0.494 131 L N 7.849 128.858 121.223 -0.356 0.000 2.270 131 L HA 0.367 4.707 4.340 0.000 0.000 0.286 131 L C 1.267 177.820 176.870 -0.529 0.000 1.059 131 L CA -0.208 54.503 54.840 -0.214 0.000 0.839 131 L CB 0.851 42.926 42.059 0.026 0.000 1.221 131 L HN 0.944 nan 8.230 nan 0.000 0.431 132 A N 2.614 125.245 122.820 -0.316 0.000 1.978 132 A HA -0.163 4.157 4.320 0.000 0.000 0.220 132 A C 1.958 179.459 177.584 -0.138 0.000 1.170 132 A CA 1.485 53.409 52.037 -0.188 0.000 0.636 132 A CB -0.178 18.879 19.000 0.093 0.000 0.810 132 A HN 0.806 nan 8.150 nan 0.000 0.448 133 E N -1.516 118.575 120.200 -0.181 0.000 2.371 133 E HA -0.062 4.288 4.350 0.000 0.000 0.194 133 E C 0.861 177.258 176.600 -0.338 0.000 1.012 133 E CA 0.623 56.867 56.400 -0.260 0.000 0.860 133 E CB -0.026 29.487 29.700 -0.311 0.000 0.811 133 E HN 0.753 nan 8.360 nan 0.000 0.502 134 H N -0.381 118.671 119.070 -0.030 0.000 2.986 134 H HA 0.057 4.613 4.556 0.000 0.000 0.267 134 H C -0.037 175.292 175.328 0.003 0.000 1.072 134 H CA 0.201 56.252 56.048 0.004 0.000 1.202 134 H CB 0.633 30.404 29.762 0.016 0.000 1.535 134 H HN 0.047 nan 8.280 nan 0.000 0.522 135 D N 0.937 121.335 120.400 -0.002 0.000 2.699 135 D HA -0.171 4.469 4.640 0.000 0.000 0.239 135 D C -0.725 175.640 176.300 0.108 0.000 1.136 135 D CA 0.340 54.386 54.000 0.076 0.000 0.668 135 D CB -1.562 39.353 40.800 0.192 0.000 1.060 135 D HN 0.409 nan 8.370 nan 0.000 0.429 136 I N -0.206 120.338 120.570 -0.043 0.000 2.582 136 I HA 0.386 4.557 4.170 0.000 0.000 0.292 136 I C 0.171 176.304 176.117 0.026 0.000 1.066 136 I CA -1.247 60.043 61.300 -0.017 0.000 1.053 136 I CB 2.198 40.128 38.000 -0.116 0.000 1.241 136 I HN -0.225 nan 8.210 nan 0.000 0.421 137 V N 4.207 124.187 119.914 0.109 0.000 2.427 137 V HA 0.427 4.547 4.120 0.000 0.000 0.286 137 V C 0.061 176.200 176.094 0.075 0.000 1.034 137 V CA -0.285 62.105 62.300 0.150 0.000 0.893 137 V CB 1.668 33.590 31.823 0.164 0.000 0.982 137 V HN 0.726 nan 8.190 nan 0.000 0.452 138 T N 5.059 119.654 114.554 0.067 0.000 2.797 138 T HA 0.573 4.923 4.350 0.000 0.000 0.279 138 T C -0.397 174.211 174.700 -0.154 0.000 0.991 138 T CA -0.483 61.601 62.100 -0.027 0.000 0.979 138 T CB 1.473 70.218 68.868 -0.206 0.000 0.943 138 T HN 0.779 nan 8.240 nan 0.000 0.444 142 P HA 0.582 nan 4.420 nan 0.000 0.283 142 P C -0.004 177.326 177.300 0.051 0.000 1.271 142 P CA -0.273 62.795 63.100 -0.053 0.000 0.841 142 P CB 1.731 33.471 31.700 0.066 0.000 1.122 143 T N -3.212 111.383 114.554 0.068 0.000 2.819 143 T HA 0.306 4.656 4.350 0.000 0.000 0.271 143 T C 1.218 175.999 174.700 0.136 0.000 0.986 143 T CA -0.412 61.742 62.100 0.090 0.000 0.989 143 T CB 0.400 69.307 68.868 0.065 0.000 1.396 143 T HN 0.310 nan 8.240 nan 0.000 0.597 144 E N 0.203 120.474 120.200 0.118 0.000 2.077 144 E HA -0.082 4.268 4.350 0.000 0.000 0.193 144 E C 1.963 178.662 176.600 0.165 0.000 0.989 144 E CA 1.077 57.557 56.400 0.133 0.000 0.800 144 E CB 0.008 29.757 29.700 0.082 0.000 0.746 144 E HN 0.464 nan 8.360 nan 0.000 0.452 145 R N -1.415 119.176 120.500 0.151 0.000 2.521 145 R HA 0.340 4.680 4.340 0.000 0.000 0.289 145 R C -0.088 176.346 176.300 0.223 0.000 0.936 145 R CA -0.041 56.163 56.100 0.174 0.000 1.089 145 R CB 1.564 31.930 30.300 0.111 0.000 1.348 145 R HN -0.058 nan 8.270 nan 0.000 0.536 146 A N 0.530 123.463 122.820 0.187 0.000 2.437 146 A HA 0.827 5.147 4.320 0.000 0.000 0.292 146 A C -1.310 176.301 177.584 0.046 0.000 1.173 146 A CA -0.658 51.471 52.037 0.154 0.000 0.785 146 A CB 2.142 21.198 19.000 0.094 0.000 1.351 146 A HN -0.054 nan 8.150 nan 0.000 0.431 147 V N -0.170 119.680 119.914 -0.108 0.000 3.077 147 V HA 0.626 4.746 4.120 0.000 0.000 0.299 147 V C -2.094 173.790 176.094 -0.350 0.000 1.276 147 V CA -0.541 61.525 62.300 -0.391 0.000 0.993 147 V CB 1.965 33.168 31.823 -1.034 0.000 1.076 147 V HN 1.233 nan 8.190 nan 0.000 0.434 148 L N 5.570 126.560 121.223 -0.388 0.000 2.313 148 L HA 0.741 5.081 4.340 0.000 0.000 0.283 148 L C -1.327 175.228 176.870 -0.525 0.000 1.013 148 L CA 0.169 54.825 54.840 -0.307 0.000 0.816 148 L CB 1.370 43.318 42.059 -0.186 0.000 1.236 148 L HN 0.574 nan 8.230 nan 0.000 0.419 149 F N 4.204 123.889 119.950 -0.441 0.000 2.443 149 F HA 0.607 5.134 4.527 0.000 0.000 0.335 149 F C 0.269 175.684 175.800 -0.642 0.000 1.104 149 F CA -0.369 57.238 58.000 -0.655 0.000 1.013 149 F CB 1.489 39.940 39.000 -0.916 0.000 1.136 149 F HN 0.416 nan 8.300 nan 0.000 0.470 150 R N 3.427 123.661 120.500 -0.444 0.000 2.439 150 R HA 0.541 4.881 4.340 0.000 0.000 0.310 150 R C -1.985 174.093 176.300 -0.371 0.000 0.955 150 R CA -0.518 55.393 56.100 -0.316 0.000 0.853 150 R CB 0.694 30.915 30.300 -0.131 0.000 1.171 150 R HN 0.448 nan 8.270 nan 0.000 0.449 151 F N 1.999 121.966 119.950 0.027 0.000 2.427 151 F HA 0.343 4.870 4.527 0.000 0.000 0.346 151 F C 0.238 175.945 175.800 -0.155 0.000 1.120 151 F CA -0.623 57.287 58.000 -0.150 0.000 1.033 151 F CB 2.383 41.231 39.000 -0.253 0.000 1.126 151 F HN 0.302 nan 8.300 nan 0.000 0.462 152 T N 4.791 119.340 114.554 -0.008 0.000 2.781 152 T HA 0.445 4.795 4.350 0.000 0.000 0.305 152 T C -0.463 174.229 174.700 -0.013 0.000 1.001 152 T CA -0.283 61.846 62.100 0.047 0.000 0.950 152 T CB -0.197 68.719 68.868 0.080 0.000 0.955 152 T HN 0.139 nan 8.240 nan 0.000 0.471 153 F N 5.074 125.120 119.950 0.159 0.000 2.378 153 F HA 0.474 5.001 4.527 0.000 0.000 0.325 153 F C -1.625 174.242 175.800 0.110 0.000 1.097 153 F CA -2.247 55.835 58.000 0.136 0.000 1.079 153 F CB 0.999 40.075 39.000 0.127 0.000 1.240 153 F HN 0.319 nan 8.300 nan 0.000 0.519 154 P HA 0.063 nan 4.420 nan 0.000 0.279 154 P C -1.057 176.343 177.300 0.166 0.000 1.276 154 P CA -0.613 62.614 63.100 0.210 0.000 0.801 154 P CB 0.563 32.377 31.700 0.190 0.000 1.127 155 E N 1.207 121.471 120.200 0.107 0.000 2.406 155 E HA 0.022 4.372 4.350 0.000 0.000 0.258 155 E C -0.481 176.147 176.600 0.047 0.000 1.043 155 E CA 0.308 56.745 56.400 0.062 0.000 0.929 155 E CB -0.253 29.474 29.700 0.045 0.000 0.969 155 E HN 0.280 nan 8.360 nan 0.000 0.462 156 N N 3.673 122.376 118.700 0.006 0.000 2.710 156 N HA 0.025 4.765 4.740 0.000 0.000 0.257 156 N C -0.881 174.556 175.510 -0.122 0.000 1.140 156 N CA -0.490 52.545 53.050 -0.026 0.000 0.953 156 N CB 1.602 40.095 38.487 0.010 0.000 1.664 156 N HN 0.364 nan 8.380 nan 0.000 0.497 157 D N -0.033 120.259 120.400 -0.180 0.000 2.312 157 D HA -0.006 4.634 4.640 0.000 0.000 0.211 157 D C -0.278 175.576 176.300 -0.743 0.000 0.964 157 D CA 1.363 55.110 54.000 -0.421 0.000 0.877 157 D CB 0.129 40.652 40.800 -0.463 0.000 0.924 157 D HN 0.373 nan 8.370 nan 0.000 0.515 158 H N -0.228 118.701 119.070 -0.236 0.000 2.607 158 H HA 0.335 4.891 4.556 0.000 0.000 0.248 158 H C -0.558 174.351 175.328 -0.699 0.000 1.355 158 H CA -0.271 55.472 56.048 -0.508 0.000 1.524 158 H CB 0.436 30.015 29.762 -0.306 0.000 1.563 158 H HN -0.196 nan 8.280 nan 0.000 0.509 159 S N 1.907 117.194 115.700 -0.689 0.000 2.525 159 S HA 0.606 5.076 4.470 0.000 0.000 0.290 159 S C -0.556 173.402 174.600 -1.069 0.000 1.152 159 S CA -0.435 57.369 58.200 -0.660 0.000 1.072 159 S CB 1.170 63.947 63.200 -0.706 0.000 1.027 159 S HN 0.363 nan 8.310 nan 0.000 0.500 160 Y N -0.140 119.928 120.300 -0.387 0.000 2.581 160 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 160 Y C -0.525 175.184 175.900 -0.319 0.000 1.036 160 Y CA -1.131 56.681 58.100 -0.479 0.000 1.042 160 Y CB 1.562 39.805 38.460 -0.363 0.000 1.289 160 Y HN 0.305 nan 8.280 nan 0.000 0.471 161 V N 2.662 122.468 119.914 -0.180 0.000 2.588 161 V HA 0.492 4.612 4.120 0.000 0.000 0.304 161 V C -0.890 175.176 176.094 -0.047 0.000 1.042 161 V CA -0.887 61.350 62.300 -0.105 0.000 0.877 161 V CB 1.760 33.581 31.823 -0.002 0.000 0.996 161 V HN 0.520 nan 8.190 nan 0.000 0.425 162 V N 5.303 125.209 119.914 -0.013 0.000 2.435 162 V HA 0.512 4.632 4.120 0.000 0.000 0.290 162 V C -0.194 175.974 176.094 0.124 0.000 1.030 162 V CA -0.577 61.752 62.300 0.047 0.000 0.881 162 V CB 1.878 33.691 31.823 -0.017 0.000 0.983 162 V HN 0.601 nan 8.190 nan 0.000 0.445 163 V N 3.705 123.748 119.914 0.215 0.000 2.384 163 V HA 0.458 4.578 4.120 0.000 0.000 0.287 163 V C -0.589 175.739 176.094 0.390 0.000 1.020 163 V CA -0.438 62.027 62.300 0.275 0.000 0.850 163 V CB 1.793 33.795 31.823 0.299 0.000 0.987 163 V HN 0.905 nan 8.190 nan 0.000 0.436 164 D N 3.813 124.436 120.400 0.372 0.000 2.425 164 D HA 0.572 5.212 4.640 0.000 0.000 0.240 164 D C 0.432 177.081 176.300 0.581 0.000 1.080 164 D CA -0.372 53.943 54.000 0.524 0.000 0.836 164 D CB 2.282 43.251 40.800 0.281 0.000 1.125 164 D HN 0.544 nan 8.370 nan 0.000 0.525 165 A N 3.724 126.917 122.820 0.621 0.000 2.275 165 A HA 0.352 4.672 4.320 0.000 0.000 0.212 165 A C 0.172 178.087 177.584 0.552 0.000 1.201 165 A CA -0.041 52.304 52.037 0.514 0.000 0.843 165 A CB -0.426 18.843 19.000 0.448 0.000 0.873 165 A HN 0.521 nan 8.150 nan 0.000 0.492 166 F N -0.681 119.368 119.950 0.166 0.000 2.183 166 F HA -0.141 4.386 4.527 0.000 0.000 0.318 166 F C 0.227 175.784 175.800 -0.405 0.000 1.269 166 F CA 0.227 58.126 58.000 -0.168 0.000 0.912 166 F CB -0.950 38.047 39.000 -0.005 0.000 4.135 166 F HN 0.557 nan 8.300 nan 0.000 0.137 167 D N 0.360 120.549 120.400 -0.351 0.000 2.564 167 D HA 0.506 5.146 4.640 0.000 0.000 0.273 167 D C -0.158 176.161 176.300 0.031 0.000 1.192 167 D CA 0.129 54.009 54.000 -0.200 0.000 1.080 167 D CB 0.895 41.574 40.800 -0.201 0.000 1.160 167 D HN 0.638 nan 8.370 nan 0.000 0.607 168 K N -1.364 119.066 120.400 0.051 0.000 3.291 168 K HA 0.009 4.329 4.320 0.000 0.000 0.290 168 K C 0.127 176.802 176.600 0.126 0.000 1.235 168 K CA 0.595 56.935 56.287 0.089 0.000 0.848 168 K CB -2.121 30.436 32.500 0.095 0.000 1.295 168 K HN 1.224 nan 8.250 nan 0.000 0.497 169 G N 0.147 109.025 108.800 0.131 0.000 3.445 169 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 169 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 169 G C -0.391 174.626 174.900 0.194 0.000 1.113 169 G CA -0.223 44.972 45.100 0.158 0.000 0.974 169 G HN 0.814 nan 8.290 nan 0.000 0.492 170 S N 1.023 116.817 115.700 0.156 0.000 2.672 170 S HA 0.878 5.348 4.470 0.000 0.000 0.271 170 S C -1.145 173.390 174.600 -0.107 0.000 1.171 170 S CA -0.869 57.373 58.200 0.069 0.000 0.817 170 S CB 2.628 65.915 63.200 0.146 0.000 1.150 170 S HN 2.126 nan 8.310 nan 0.000 0.478 171 Y N -0.055 119.921 120.300 -0.539 0.000 2.513 171 Y HA 0.828 5.378 4.550 0.000 0.000 0.340 171 Y C -1.914 173.781 175.900 -0.342 0.000 1.055 171 Y CA -1.026 56.714 58.100 -0.601 0.000 1.020 171 Y CB 1.473 39.155 38.460 -1.296 0.000 1.301 171 Y HN 1.003 nan 8.280 nan 0.000 0.453 172 I N 4.961 124.884 120.570 -1.078 0.000 2.827 172 I HA 0.556 4.726 4.170 0.000 0.000 0.298 172 I C -1.931 173.664 176.117 -0.870 0.000 1.235 172 I CA -0.523 60.313 61.300 -0.772 0.000 1.021 172 I CB 2.155 39.997 38.000 -0.263 0.000 1.259 172 I HN 0.661 nan 8.210 nan 0.000 0.427 173 K N 7.412 127.488 120.400 -0.540 0.000 2.565 173 K HA 0.585 4.905 4.320 0.000 0.000 0.251 173 K C -2.003 174.518 176.600 -0.132 0.000 0.956 173 K CA -0.488 55.607 56.287 -0.320 0.000 0.809 173 K CB 1.317 33.656 32.500 -0.270 0.000 1.267 173 K HN 0.591 nan 8.250 nan 0.000 0.438 174 I N 5.551 126.080 120.570 -0.068 0.000 2.353 174 I HA 0.321 4.491 4.170 0.000 0.000 0.293 174 I C -0.078 176.075 176.117 0.060 0.000 0.992 174 I CA -0.781 60.539 61.300 0.034 0.000 1.268 174 I CB 1.266 39.275 38.000 0.016 0.000 1.387 174 I HN 0.520 nan 8.210 nan 0.000 0.478 175 I N 8.673 129.318 120.570 0.124 0.000 2.555 175 I HA 0.210 4.380 4.170 0.000 0.000 0.275 175 I C -1.527 174.658 176.117 0.114 0.000 1.082 175 I CA -1.505 59.845 61.300 0.083 0.000 1.167 175 I CB 1.222 39.248 38.000 0.044 0.000 1.312 175 I HN 0.384 nan 8.210 nan 0.000 0.493 176 P HA -0.202 nan 4.420 nan 0.000 0.218 176 P C 1.102 178.358 177.300 -0.074 0.000 1.149 176 P CA 1.360 64.505 63.100 0.074 0.000 0.817 176 P CB 0.119 31.883 31.700 0.107 0.000 0.785 177 E N 0.853 121.034 120.200 -0.032 0.000 2.478 177 E HA -0.145 4.205 4.350 0.000 0.000 0.198 177 E C 0.704 177.269 176.600 -0.057 0.000 1.046 177 E CA 0.903 57.275 56.400 -0.047 0.000 0.870 177 E CB -0.518 29.168 29.700 -0.023 0.000 0.818 177 E HN 0.388 nan 8.360 nan 0.000 0.527 178 E N 0.783 120.953 120.200 -0.051 0.000 2.651 178 E HA 0.122 4.472 4.350 0.000 0.000 0.208 178 E C -0.597 175.968 176.600 -0.058 0.000 0.997 178 E CA -0.422 55.958 56.400 -0.035 0.000 1.020 178 E CB 0.155 29.860 29.700 0.008 0.000 1.052 178 E HN 0.060 nan 8.360 nan 0.000 0.465 179 N N 2.477 121.028 118.700 -0.249 0.000 2.707 179 N HA -0.228 4.512 4.740 0.000 0.000 0.253 179 N C -0.649 174.958 175.510 0.162 0.000 0.998 179 N CA 1.246 53.981 53.050 -0.525 0.000 0.751 179 N CB -0.866 37.449 38.487 -0.286 0.000 0.920 179 N HN 0.329 nan 8.380 nan 0.000 0.539 180 K N 0.356 120.946 120.400 0.317 0.000 2.422 180 K HA 0.630 4.950 4.320 0.000 0.000 0.251 180 K C -0.940 175.911 176.600 0.418 0.000 0.933 180 K CA -0.660 55.859 56.287 0.387 0.000 0.798 180 K CB 1.488 34.096 32.500 0.181 0.000 1.238 180 K HN 0.081 nan 8.250 nan 0.000 0.428 181 I N 6.069 126.875 120.570 0.392 0.000 2.466 181 I HA 0.402 4.572 4.170 0.000 0.000 0.289 181 I C -0.114 176.119 176.117 0.194 0.000 1.026 181 I CA -1.051 60.417 61.300 0.280 0.000 1.078 181 I CB 1.696 39.911 38.000 0.359 0.000 1.249 181 I HN 0.611 nan 8.210 nan 0.000 0.429 182 I N 2.084 122.665 120.570 0.019 0.000 2.957 182 I HA 1.067 5.237 4.170 0.000 0.000 0.310 182 I C -0.092 175.813 176.117 -0.353 0.000 1.063 182 I CA -0.479 60.745 61.300 -0.126 0.000 1.033 182 I CB 2.357 40.191 38.000 -0.278 0.000 1.230 182 I HN 0.645 nan 8.210 nan 0.000 0.447 183 G N 1.992 110.354 108.800 -0.730 0.000 2.428 183 G HA2 0.528 4.488 3.960 0.000 0.000 0.304 183 G HA3 0.528 4.488 3.960 0.000 0.000 0.304 183 G C -2.170 172.279 174.900 -0.753 0.000 1.303 183 G CA -0.526 44.147 45.100 -0.711 0.000 0.825 183 G HN 1.050 nan 8.290 nan 0.000 0.484 184 Y N -1.691 118.448 120.300 -0.268 0.000 2.562 184 Y HA 0.854 5.404 4.550 0.000 0.000 0.345 184 Y C -0.327 175.589 175.900 0.027 0.000 1.045 184 Y CA -1.093 56.836 58.100 -0.285 0.000 1.028 184 Y CB 1.699 39.840 38.460 -0.531 0.000 1.297 184 Y HN 0.764 nan 8.280 nan 0.000 0.463 185 T N 0.162 114.885 114.554 0.282 0.000 2.918 185 T HA 0.533 4.883 4.350 0.000 0.000 0.286 185 T C 0.384 175.220 174.700 0.227 0.000 1.026 185 T CA 0.166 62.438 62.100 0.286 0.000 1.031 185 T CB 1.273 70.309 68.868 0.280 0.000 1.046 185 T HN 1.175 nan 8.240 nan 0.000 0.479 186 T N 0.680 115.411 114.554 0.295 0.000 3.041 186 T HA 0.292 4.642 4.350 0.000 0.000 0.276 186 T C 0.723 175.697 174.700 0.455 0.000 0.948 186 T CA -0.423 61.898 62.100 0.368 0.000 0.885 186 T CB -0.133 68.911 68.868 0.294 0.000 1.175 186 T HN 0.644 nan 8.240 nan 0.000 0.529 187 R N 3.212 123.920 120.500 0.347 0.000 2.486 187 R HA 0.120 4.460 4.340 0.000 0.000 0.303 187 R C -0.189 176.289 176.300 0.298 0.000 0.958 187 R CA 0.667 56.939 56.100 0.287 0.000 1.077 187 R CB 0.068 30.544 30.300 0.293 0.000 0.921 187 R HN 0.736 nan 8.270 nan 0.000 0.406 188 N N 1.325 120.143 118.700 0.198 0.000 2.902 188 N HA 0.119 4.859 4.740 0.000 0.000 0.268 188 N C -1.056 174.493 175.510 0.065 0.000 1.450 188 N CA -0.924 52.199 53.050 0.122 0.000 0.819 188 N CB 1.715 40.148 38.487 -0.090 0.000 1.540 188 N HN 0.318 nan 8.380 nan 0.000 0.545 189 S N -1.088 114.631 115.700 0.032 0.000 2.602 189 S HA 0.477 4.947 4.470 0.000 0.000 0.240 189 S C 0.580 175.158 174.600 -0.036 0.000 0.992 189 S CA 0.164 58.373 58.200 0.015 0.000 0.971 189 S CB -0.469 62.751 63.200 0.033 0.000 0.855 189 S HN 1.082 nan 8.310 nan 0.000 0.481 190 G N 0.494 109.246 108.800 -0.080 0.000 2.566 190 G HA2 0.326 4.286 3.960 0.000 0.000 0.599 190 G HA3 0.326 4.286 3.960 0.000 0.000 0.599 190 G C 0.382 175.169 174.900 -0.189 0.000 1.292 190 G CA -0.421 44.617 45.100 -0.104 0.000 0.922 190 G HN 1.168 nan 8.290 nan 0.000 0.514 191 G N -2.474 106.225 108.800 -0.169 0.000 2.221 191 G HA2 0.281 4.241 3.960 0.000 0.000 0.265 191 G HA3 0.281 4.241 3.960 0.000 0.000 0.265 191 G C 0.865 175.560 174.900 -0.341 0.000 1.041 191 G CA 1.548 46.512 45.100 -0.227 0.000 0.807 191 G HN 2.476 nan 8.290 nan 0.000 0.502 192 V N -3.569 116.176 119.914 -0.281 0.000 2.962 192 V HA 0.935 5.055 4.120 0.000 0.000 0.313 192 V C -2.042 174.008 176.094 -0.073 0.000 1.099 192 V CA -2.684 59.449 62.300 -0.278 0.000 0.971 192 V CB 1.873 33.394 31.823 -0.503 0.000 1.028 192 V HN 0.078 nan 8.190 nan 0.000 0.430 193 P HA 0.407 nan 4.420 nan 0.000 0.272 193 P C 1.076 178.474 177.300 0.163 0.000 1.223 193 P CA 0.549 63.709 63.100 0.100 0.000 0.784 193 P CB 0.622 32.399 31.700 0.127 0.000 0.923 194 E N 1.982 122.255 120.200 0.120 0.000 2.171 194 E HA -0.266 4.084 4.350 0.000 0.000 0.197 194 E C 1.125 177.807 176.600 0.136 0.000 0.997 194 E CA 1.868 58.336 56.400 0.114 0.000 0.810 194 E CB -1.287 28.461 29.700 0.081 0.000 0.738 194 E HN 0.719 nan 8.360 nan 0.000 0.467 195 N N -0.597 118.202 118.700 0.165 0.000 2.313 195 N HA 0.085 4.825 4.740 0.000 0.000 0.207 195 N C -0.009 175.552 175.510 0.086 0.000 1.141 195 N CA -0.568 52.551 53.050 0.115 0.000 0.830 195 N CB -0.845 37.718 38.487 0.126 0.000 1.008 195 N HN 0.364 nan 8.380 nan 0.000 0.481 196 F N 2.375 122.353 119.950 0.047 0.000 2.578 196 F HA 0.218 4.745 4.527 0.000 0.000 0.381 196 F C -0.042 175.646 175.800 -0.188 0.000 1.069 196 F CA 0.119 58.105 58.000 -0.023 0.000 1.231 196 F CB 0.381 39.430 39.000 0.080 0.000 1.086 196 F HN -0.040 nan 8.300 nan 0.000 0.564 197 K N 5.098 124.695 120.400 -1.338 0.000 2.542 197 K HA 0.184 4.504 4.320 0.000 0.000 0.259 197 K C -1.480 174.339 176.600 -1.301 0.000 0.932 197 K CA -1.031 54.464 56.287 -1.319 0.000 0.820 197 K CB 1.870 33.481 32.500 -1.482 0.000 1.345 197 K HN 0.635 nan 8.250 nan 0.000 0.432 198 N N 2.666 120.815 118.700 -0.917 0.000 2.476 198 N HA 0.240 4.980 4.740 0.000 0.000 0.257 198 N C -1.392 173.817 175.510 -0.503 0.000 0.970 198 N CA -0.358 52.309 53.050 -0.640 0.000 0.938 198 N CB 0.662 38.963 38.487 -0.310 0.000 1.144 198 N HN 0.419 nan 8.380 nan 0.000 0.500 199 Y N 3.787 123.833 120.300 -0.423 0.000 2.327 199 Y HA 0.329 4.879 4.550 0.000 0.000 0.336 199 Y C 0.083 175.844 175.900 -0.231 0.000 1.035 199 Y CA -0.750 57.041 58.100 -0.515 0.000 1.165 199 Y CB 0.521 38.442 38.460 -0.897 0.000 1.181 199 Y HN 0.311 nan 8.280 nan 0.000 0.494 200 F N 1.431 121.371 119.950 -0.017 0.000 2.546 200 F HA 0.899 5.426 4.527 0.000 0.000 0.320 200 F C -1.321 174.575 175.800 0.159 0.000 1.076 200 F CA -1.907 56.067 58.000 -0.043 0.000 0.928 200 F CB 1.166 39.810 39.000 -0.592 0.000 1.189 200 F HN 0.201 nan 8.300 nan 0.000 0.465 201 I N 3.512 124.313 120.570 0.386 0.000 2.545 201 I HA 0.487 4.657 4.170 0.000 0.000 0.292 201 I C -1.051 175.248 176.117 0.303 0.000 1.040 201 I CA -0.796 60.683 61.300 0.299 0.000 1.068 201 I CB 2.363 40.494 38.000 0.219 0.000 1.251 201 I HN 0.588 nan 8.210 nan 0.000 0.424 202 I N 5.219 125.949 120.570 0.265 0.000 2.439 202 I HA 0.325 4.495 4.170 0.000 0.000 0.285 202 I C -0.694 175.483 176.117 0.099 0.000 1.021 202 I CA -0.438 60.956 61.300 0.155 0.000 1.091 202 I CB 1.786 39.898 38.000 0.186 0.000 1.242 202 I HN 0.533 nan 8.210 nan 0.000 0.439 203 E N 5.941 126.143 120.200 0.004 0.000 2.145 203 E HA 0.498 4.848 4.350 0.000 0.000 0.270 203 E C -1.274 175.309 176.600 -0.028 0.000 0.906 203 E CA -0.589 55.852 56.400 0.068 0.000 0.761 203 E CB 1.834 31.578 29.700 0.072 0.000 1.116 203 E HN 0.269 nan 8.360 nan 0.000 0.408 204 F N 1.717 121.817 119.950 0.250 0.000 2.399 204 F HA 0.135 4.663 4.527 0.000 0.000 0.328 204 F C 1.343 177.227 175.800 0.139 0.000 1.084 204 F CA -0.743 57.418 58.000 0.269 0.000 1.053 204 F CB 0.880 40.164 39.000 0.473 0.000 1.209 204 F HN 0.445 nan 8.300 nan 0.000 0.502 205 D N 0.398 120.979 120.400 0.303 0.000 2.395 205 D HA 0.064 4.704 4.640 0.000 0.000 0.226 205 D C -0.244 176.110 176.300 0.090 0.000 1.146 205 D CA -0.069 54.019 54.000 0.146 0.000 0.830 205 D CB 0.017 40.872 40.800 0.093 0.000 0.958 205 D HN 0.442 nan 8.370 nan 0.000 0.501 206 K N 0.625 121.095 120.400 0.116 0.000 2.513 206 K HA 0.431 4.751 4.320 0.000 0.000 0.251 206 K C -3.120 173.488 176.600 0.012 0.000 0.939 206 K CA -1.934 54.330 56.287 -0.039 0.000 0.793 206 K CB 2.301 34.615 32.500 -0.311 0.000 1.241 206 K HN -0.255 nan 8.250 nan 0.000 0.431 207 P HA 0.091 nan 4.420 nan 0.000 0.269 207 P C -0.850 176.550 177.300 0.165 0.000 1.209 207 P CA -0.128 62.919 63.100 -0.089 0.000 0.776 207 P CB 0.241 31.910 31.700 -0.052 0.000 0.876 208 F N 0.252 120.284 119.950 0.138 0.000 2.389 208 F HA 0.267 4.794 4.527 0.000 0.000 0.337 208 F C 1.764 177.619 175.800 0.091 0.000 1.112 208 F CA -0.149 57.925 58.000 0.123 0.000 1.192 208 F CB -0.328 38.684 39.000 0.020 0.000 1.185 208 F HN 0.196 nan 8.300 nan 0.000 0.552 209 T N 0.277 115.009 114.554 0.297 0.000 2.975 209 T HA 0.082 4.432 4.350 0.000 0.000 0.261 209 T C -1.034 173.789 174.700 0.206 0.000 0.984 209 T CA 0.184 62.400 62.100 0.193 0.000 0.911 209 T CB -0.209 68.748 68.868 0.149 0.000 1.127 209 T HN 0.461 nan 8.240 nan 0.000 0.514 210 Y N 2.740 123.071 120.300 0.052 0.000 2.477 210 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 210 Y C -1.473 174.391 175.900 -0.061 0.000 0.981 210 Y CA -1.251 56.865 58.100 0.026 0.000 1.033 210 Y CB 1.178 39.701 38.460 0.105 0.000 1.245 210 Y HN -0.036 nan 8.280 nan 0.000 0.455 211 K N 4.188 124.072 120.400 -0.860 0.000 2.561 211 K HA 0.904 5.224 4.320 0.000 0.000 0.254 211 K C -2.301 173.889 176.600 -0.684 0.000 0.942 211 K CA -0.932 54.993 56.287 -0.603 0.000 0.818 211 K CB 1.692 34.037 32.500 -0.257 0.000 1.306 211 K HN 0.820 nan 8.250 nan 0.000 0.435 212 A N 1.530 124.079 122.820 -0.453 0.000 2.517 212 A HA 0.670 4.991 4.320 0.000 0.000 0.297 212 A C -0.641 176.826 177.584 -0.195 0.000 1.050 212 A CA -0.622 51.231 52.037 -0.306 0.000 0.694 212 A CB 1.633 20.491 19.000 -0.237 0.000 1.277 212 A HN 0.841 nan 8.150 nan 0.000 0.400 213 T N -1.111 113.335 114.554 -0.180 0.000 2.936 213 T HA 0.763 5.113 4.350 0.000 0.000 0.282 213 T C -0.337 174.228 174.700 -0.225 0.000 1.003 213 T CA -0.690 61.301 62.100 -0.181 0.000 1.005 213 T CB 1.407 70.174 68.868 -0.169 0.000 1.097 213 T HN 0.943 nan 8.240 nan 0.000 0.532 214 V N 1.656 121.383 119.914 -0.312 0.000 2.588 214 V HA 0.596 4.716 4.120 0.000 0.000 0.304 214 V C -0.381 175.480 176.094 -0.388 0.000 1.042 214 V CA -0.782 61.248 62.300 -0.449 0.000 0.877 214 V CB 1.579 32.846 31.823 -0.927 0.000 0.996 214 V HN 1.053 nan 8.190 nan 0.000 0.425 215 E N 4.635 124.660 120.200 -0.292 0.000 2.216 215 E HA 0.294 4.644 4.350 0.000 0.000 0.260 215 E C -0.684 175.816 176.600 -0.166 0.000 0.880 215 E CA -0.614 55.671 56.400 -0.192 0.000 0.765 215 E CB 1.552 31.181 29.700 -0.118 0.000 1.174 215 E HN 0.595 nan 8.360 nan 0.000 0.417 216 Q N 2.758 122.481 119.800 -0.127 0.000 2.434 216 Q HA -0.252 4.088 4.340 0.000 0.000 0.299 216 Q C 0.801 176.734 176.000 -0.112 0.000 1.286 216 Q CA 1.568 57.330 55.803 -0.068 0.000 0.872 216 Q CB -2.376 26.349 28.738 -0.020 0.000 1.193 216 Q HN 1.151 nan 8.270 nan 0.000 0.466 217 G N -1.323 107.339 108.800 -0.229 0.000 2.176 217 G HA2 -0.346 3.614 3.960 0.000 0.000 0.253 217 G HA3 -0.346 3.614 3.960 0.000 0.000 0.253 217 G C 0.002 174.812 174.900 -0.150 0.000 0.979 217 G CA 0.131 45.132 45.100 -0.165 0.000 0.641 217 G HN 0.518 nan 8.290 nan 0.000 0.530 218 N N 0.224 118.824 118.700 -0.166 0.000 2.422 218 N HA 0.578 5.318 4.740 0.000 0.000 0.266 218 N C -0.072 175.340 175.510 -0.164 0.000 1.007 218 N CA -0.542 52.429 53.050 -0.131 0.000 0.941 218 N CB 1.966 40.396 38.487 -0.095 0.000 1.115 218 N HN 0.343 nan 8.380 nan 0.000 0.492 219 L N 2.047 123.191 121.223 -0.132 0.000 2.367 219 L HA 0.221 4.561 4.340 0.000 0.000 0.275 219 L C -0.433 176.372 176.870 -0.108 0.000 1.129 219 L CA -0.096 54.667 54.840 -0.130 0.000 0.839 219 L CB 0.677 42.685 42.059 -0.086 0.000 1.133 219 L HN 0.547 nan 8.230 nan 0.000 0.453 220 Q N 3.847 123.572 119.800 -0.126 0.000 2.616 220 Q HA 0.214 4.554 4.340 0.000 0.000 0.250 220 Q C -0.945 174.974 176.000 -0.135 0.000 0.991 220 Q CA -0.233 55.502 55.803 -0.114 0.000 0.707 220 Q CB 1.128 29.797 28.738 -0.116 0.000 1.247 220 Q HN 0.605 nan 8.270 nan 0.000 0.491 221 E N 1.914 122.036 120.200 -0.130 0.000 2.414 221 E HA -0.038 4.312 4.350 0.000 0.000 0.263 221 E C -0.266 176.228 176.600 -0.176 0.000 1.000 221 E CA 0.604 56.885 56.400 -0.198 0.000 0.914 221 E CB 0.255 29.862 29.700 -0.156 0.000 0.948 221 E HN 0.767 nan 8.360 nan 0.000 0.444 222 N N 1.080 119.648 118.700 -0.219 0.000 2.863 222 N HA -0.200 4.540 4.740 0.000 0.000 0.245 222 N C -1.050 174.396 175.510 -0.106 0.000 1.001 222 N CA 0.308 53.269 53.050 -0.149 0.000 0.901 222 N CB -0.642 37.779 38.487 -0.111 0.000 1.124 222 N HN 0.118 nan 8.380 nan 0.000 0.582 223 V N 0.848 120.694 119.914 -0.113 0.000 2.385 223 V HA 0.438 4.558 4.120 0.000 0.000 0.269 223 V C 1.373 177.410 176.094 -0.095 0.000 1.043 223 V CA 0.458 62.705 62.300 -0.090 0.000 0.906 223 V CB 1.283 33.054 31.823 -0.086 0.000 0.995 223 V HN 0.346 nan 8.190 nan 0.000 0.467 224 A N 4.751 127.527 122.820 -0.073 0.000 1.969 224 A HA -0.001 4.319 4.320 0.000 0.000 0.218 224 A C 0.863 178.390 177.584 -0.095 0.000 1.169 224 A CA 1.098 53.094 52.037 -0.069 0.000 0.635 224 A CB -0.040 18.936 19.000 -0.040 0.000 0.810 224 A HN 0.899 nan 8.150 nan 0.000 0.445 225 E N -1.236 118.911 120.200 -0.090 0.000 2.393 225 E HA 0.604 4.954 4.350 0.000 0.000 0.273 225 E C -1.645 174.888 176.600 -0.111 0.000 0.918 225 E CA -1.098 55.222 56.400 -0.133 0.000 0.773 225 E CB 1.073 30.727 29.700 -0.077 0.000 1.275 225 E HN 0.105 nan 8.360 nan 0.000 0.451 226 Q N 1.015 120.713 119.800 -0.169 0.000 2.289 226 Q HA 0.375 4.715 4.340 0.000 0.000 0.270 226 Q C -1.239 174.750 176.000 -0.018 0.000 1.038 226 Q CA -0.749 55.001 55.803 -0.090 0.000 0.812 226 Q CB 2.528 31.193 28.738 -0.122 0.000 1.300 226 Q HN 0.653 nan 8.270 nan 0.000 0.427 227 T N 1.682 116.289 114.554 0.090 0.000 2.809 227 T HA 0.623 4.973 4.350 0.000 0.000 0.296 227 T C -0.291 174.458 174.700 0.082 0.000 1.015 227 T CA -0.279 61.914 62.100 0.155 0.000 0.954 227 T CB 1.339 70.323 68.868 0.193 0.000 0.950 227 T HN 0.579 nan 8.240 nan 0.000 0.450 228 T N 0.540 115.136 114.554 0.071 0.000 2.661 228 T HA 0.513 4.863 4.350 0.000 0.000 0.305 228 T C 0.999 175.751 174.700 0.088 0.000 1.441 228 T CA 0.414 62.550 62.100 0.060 0.000 0.999 228 T CB 0.542 69.424 68.868 0.023 0.000 1.650 228 T HN 0.425 nan 8.240 nan 0.000 0.489 229 D N -0.723 119.732 120.400 0.092 0.000 2.149 229 D HA 0.059 4.699 4.640 0.000 0.000 0.201 229 D C 0.839 177.240 176.300 0.169 0.000 0.972 229 D CA 1.442 55.511 54.000 0.115 0.000 0.835 229 D CB -0.277 40.581 40.800 0.098 0.000 0.966 229 D HN 0.699 nan 8.370 nan 0.000 0.476 230 H N -0.977 118.123 119.070 0.051 0.000 3.036 230 H HA 0.582 5.138 4.556 0.000 0.000 0.295 230 H C -0.950 174.389 175.328 0.018 0.000 1.124 230 H CA -0.663 55.432 56.048 0.079 0.000 1.507 230 H CB 1.140 30.957 29.762 0.091 0.000 1.591 230 H HN 0.414 nan 8.280 nan 0.000 0.510 231 A N 3.445 126.444 122.820 0.299 0.000 2.295 231 A HA 0.801 5.121 4.320 0.000 0.000 0.318 231 A C 0.141 177.793 177.584 0.113 0.000 1.134 231 A CA 0.121 52.200 52.037 0.069 0.000 0.827 231 A CB 1.191 20.193 19.000 0.005 0.000 1.136 231 A HN 0.786 nan 8.150 nan 0.000 0.493 232 G N -1.433 107.285 108.800 -0.136 0.000 2.649 232 G HA2 0.773 4.733 3.960 0.000 0.000 0.290 232 G HA3 0.773 4.733 3.960 0.000 0.000 0.290 232 G C -1.077 173.787 174.900 -0.059 0.000 1.426 232 G CA 0.125 45.231 45.100 0.011 0.000 0.794 232 G HN 1.765 nan 8.290 nan 0.000 0.483 233 A N -0.483 122.402 122.820 0.110 0.000 2.498 233 A HA 0.864 5.184 4.320 0.000 0.000 0.298 233 A C -1.170 176.455 177.584 0.068 0.000 1.075 233 A CA -0.606 51.444 52.037 0.023 0.000 0.714 233 A CB 1.355 20.371 19.000 0.027 0.000 1.299 233 A HN 0.783 nan 8.150 nan 0.000 0.407 234 I N 2.257 122.819 120.570 -0.013 0.000 2.478 234 I HA 0.438 4.608 4.170 0.000 0.000 0.287 234 I C -0.932 175.142 176.117 -0.071 0.000 1.042 234 I CA -0.611 60.682 61.300 -0.012 0.000 1.067 234 I CB 1.760 39.764 38.000 0.007 0.000 1.233 234 I HN 0.701 nan 8.210 nan 0.000 0.431 235 I N 2.881 123.312 120.570 -0.233 0.000 2.910 235 I HA 1.074 5.244 4.170 0.000 0.000 0.310 235 I C 0.056 175.935 176.117 -0.397 0.000 1.043 235 I CA -0.388 60.637 61.300 -0.457 0.000 1.053 235 I CB 2.048 39.249 38.000 -1.331 0.000 1.242 235 I HN 0.554 nan 8.210 nan 0.000 0.452 236 G N 1.732 110.267 108.800 -0.442 0.000 2.608 236 G HA2 0.821 4.781 3.960 0.000 0.000 0.291 236 G HA3 0.821 4.781 3.960 0.000 0.000 0.291 236 G C -1.513 172.951 174.900 -0.727 0.000 1.425 236 G CA -0.767 43.830 45.100 -0.838 0.000 0.787 236 G HN 1.023 nan 8.290 nan 0.000 0.484 237 F N -2.325 117.455 119.950 -0.283 0.000 2.900 237 F HA 0.634 5.161 4.527 0.000 0.000 0.321 237 F C -0.714 174.881 175.800 -0.343 0.000 1.160 237 F CA -1.613 56.258 58.000 -0.215 0.000 0.890 237 F CB 1.312 40.229 39.000 -0.139 0.000 1.334 237 F HN 0.313 nan 8.300 nan 0.000 0.459 238 K N 1.318 121.734 120.400 0.026 0.000 2.172 238 K HA 0.608 4.928 4.320 0.000 0.000 0.276 238 K C -0.769 175.778 176.600 -0.089 0.000 1.013 238 K CA -0.505 55.719 56.287 -0.105 0.000 0.913 238 K CB 1.951 34.380 32.500 -0.117 0.000 1.055 238 K HN 0.811 nan 8.250 nan 0.000 0.461 239 T N -0.251 114.240 114.554 -0.106 0.000 2.893 239 T HA 0.487 4.837 4.350 0.000 0.000 0.291 239 T C -0.107 174.580 174.700 -0.022 0.000 1.028 239 T CA -1.204 60.846 62.100 -0.083 0.000 0.995 239 T CB 1.607 70.422 68.868 -0.088 0.000 1.051 239 T HN 0.662 nan 8.240 nan 0.000 0.470 240 R N 1.111 121.611 120.500 -0.001 0.000 2.549 240 R HA 0.528 4.868 4.340 0.000 0.000 0.259 240 R C -0.064 176.273 176.300 0.061 0.000 1.095 240 R CA -1.198 54.915 56.100 0.021 0.000 1.148 240 R CB 0.735 31.042 30.300 0.011 0.000 1.181 240 R HN 0.665 nan 8.270 nan 0.000 0.571 241 K N 0.155 120.590 120.400 0.058 0.000 2.472 241 K HA 0.015 4.335 4.320 0.000 0.000 0.280 241 K C 0.409 177.060 176.600 0.085 0.000 1.028 241 K CA 1.370 57.704 56.287 0.077 0.000 1.045 241 K CB -0.040 32.495 32.500 0.058 0.000 0.902 241 K HN 0.876 nan 8.250 nan 0.000 0.478 242 G N 2.917 111.786 108.800 0.115 0.000 2.162 242 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 242 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 242 G C -0.039 174.930 174.900 0.116 0.000 0.976 242 G CA 0.533 45.698 45.100 0.109 0.000 0.655 242 G HN 0.750 nan 8.290 nan 0.000 0.533 243 E N 0.603 120.886 120.200 0.138 0.000 2.376 243 E HA 0.359 4.710 4.350 0.000 0.000 0.266 243 E C 0.489 177.206 176.600 0.194 0.000 1.009 243 E CA -0.042 56.434 56.400 0.126 0.000 0.902 243 E CB 0.219 29.969 29.700 0.084 0.000 0.972 243 E HN 0.542 nan 8.360 nan 0.000 0.439 244 Q N 2.410 122.295 119.800 0.141 0.000 2.256 244 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 244 Q C -1.114 174.995 176.000 0.181 0.000 0.936 244 Q CA -0.854 55.048 55.803 0.165 0.000 0.903 244 Q CB 2.262 31.056 28.738 0.094 0.000 1.263 244 Q HN 0.321 nan 8.270 nan 0.000 0.440 245 V N 2.967 123.063 119.914 0.304 0.000 2.487 245 V HA 0.352 4.472 4.120 0.000 0.000 0.298 245 V C -0.407 175.870 176.094 0.305 0.000 1.028 245 V CA -0.961 61.539 62.300 0.333 0.000 0.860 245 V CB 1.711 33.863 31.823 0.548 0.000 0.991 245 V HN 0.753 nan 8.190 nan 0.000 0.427 246 N N 2.800 121.624 118.700 0.206 0.000 2.405 246 N HA 0.740 5.480 4.740 0.000 0.000 0.299 246 N C -0.536 175.039 175.510 0.109 0.000 1.075 246 N CA -0.315 52.784 53.050 0.083 0.000 0.884 246 N CB 2.522 41.025 38.487 0.026 0.000 1.194 246 N HN 0.807 nan 8.380 nan 0.000 0.491 247 A N 2.365 125.165 122.820 -0.033 0.000 2.332 247 A HA 0.451 4.771 4.320 0.000 0.000 0.300 247 A C -0.213 177.309 177.584 -0.103 0.000 1.153 247 A CA -0.723 51.204 52.037 -0.184 0.000 0.764 247 A CB 0.799 19.617 19.000 -0.303 0.000 1.174 247 A HN 0.579 nan 8.150 nan 0.000 0.467 248 R N 1.824 122.273 120.500 -0.085 0.000 2.265 248 R HA 0.631 4.971 4.340 0.000 0.000 0.314 248 R C -0.893 175.414 176.300 0.012 0.000 1.053 248 R CA 0.103 56.185 56.100 -0.031 0.000 0.931 248 R CB 0.940 31.237 30.300 -0.005 0.000 1.024 248 R HN 0.670 nan 8.270 nan 0.000 0.457 249 I N 1.617 122.217 120.570 0.050 0.000 2.582 249 I HA 0.622 4.792 4.170 0.000 0.000 0.292 249 I C -0.527 175.720 176.117 0.217 0.000 1.066 249 I CA -0.847 60.555 61.300 0.170 0.000 1.053 249 I CB 2.231 40.369 38.000 0.230 0.000 1.241 249 I HN 0.663 nan 8.210 nan 0.000 0.421 250 A N 3.674 126.671 122.820 0.295 0.000 2.594 250 A HA 0.926 5.246 4.320 0.000 0.000 0.291 250 A C -0.849 176.939 177.584 0.341 0.000 1.105 250 A CA -0.474 51.738 52.037 0.293 0.000 0.694 250 A CB 2.145 21.256 19.000 0.185 0.000 1.291 250 A HN 0.743 nan 8.150 nan 0.000 0.410 251 S N -0.408 115.455 115.700 0.271 0.000 2.651 251 S HA 0.902 5.372 4.470 0.000 0.000 0.279 251 S C -0.572 174.023 174.600 -0.008 0.000 1.148 251 S CA -0.028 58.274 58.200 0.170 0.000 0.837 251 S CB 1.603 64.939 63.200 0.226 0.000 1.138 251 S HN 2.053 nan 8.310 nan 0.000 0.478 252 S N -0.604 115.016 115.700 -0.133 0.000 2.556 252 S HA 0.675 5.145 4.470 0.000 0.000 0.271 252 S C -1.193 173.212 174.600 -0.326 0.000 1.135 252 S CA -0.724 57.367 58.200 -0.181 0.000 0.858 252 S CB 0.877 64.038 63.200 -0.066 0.000 1.114 252 S HN 0.648 nan 8.310 nan 0.000 0.468 253 F N 2.035 121.935 119.950 -0.083 0.000 2.695 253 F HA 0.450 4.977 4.527 0.000 0.000 0.303 253 F C 1.234 176.941 175.800 -0.155 0.000 1.091 253 F CA 0.004 57.884 58.000 -0.202 0.000 1.300 253 F CB 0.223 39.076 39.000 -0.244 0.000 1.071 253 F HN 0.423 nan 8.300 nan 0.000 0.578 254 I N -1.557 119.056 120.570 0.072 0.000 2.899 254 I HA 0.079 4.249 4.170 0.000 0.000 0.257 254 I C 0.638 176.570 176.117 -0.308 0.000 1.115 254 I CA 0.377 61.675 61.300 -0.004 0.000 1.451 254 I CB 0.297 38.310 38.000 0.022 0.000 1.251 254 I HN 0.032 nan 8.210 nan 0.000 0.456 255 S N -1.746 113.587 115.700 -0.612 0.000 2.627 255 S HA 0.284 4.754 4.470 0.000 0.000 0.268 255 S C -0.005 174.068 174.600 -0.878 0.000 1.130 255 S CA -0.707 56.811 58.200 -1.136 0.000 0.819 255 S CB 0.441 63.336 63.200 -0.508 0.000 1.100 255 S HN 0.015 nan 8.310 nan 0.000 0.465 256 F N 1.183 120.741 119.950 -0.653 0.000 2.171 256 F HA 0.082 4.609 4.527 0.000 0.000 0.300 256 F C 2.625 178.337 175.800 -0.147 0.000 1.090 256 F CA 1.878 59.731 58.000 -0.246 0.000 1.293 256 F CB -0.515 38.403 39.000 -0.137 0.000 1.013 256 F HN 0.869 nan 8.300 nan 0.000 0.486 257 E N -0.271 119.939 120.200 0.018 0.000 2.110 257 E HA -0.266 4.085 4.350 0.000 0.000 0.193 257 E C 2.159 178.757 176.600 -0.003 0.000 0.988 257 E CA 1.110 57.517 56.400 0.011 0.000 0.804 257 E CB -0.070 29.621 29.700 -0.016 0.000 0.745 257 E HN 0.232 nan 8.360 nan 0.000 0.458 258 Q N 0.038 119.808 119.800 -0.050 0.000 2.123 258 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 258 Q C 1.858 177.862 176.000 0.006 0.000 0.966 258 Q CA 1.732 57.519 55.803 -0.025 0.000 0.845 258 Q CB -0.434 28.275 28.738 -0.049 0.000 0.907 258 Q HN 0.296 nan 8.270 nan 0.000 0.439 259 A N 0.334 123.157 122.820 0.004 0.000 1.940 259 A HA -0.077 4.243 4.320 0.000 0.000 0.219 259 A C 2.274 179.914 177.584 0.093 0.000 1.176 259 A CA 1.904 53.980 52.037 0.066 0.000 0.631 259 A CB -1.131 17.937 19.000 0.113 0.000 0.814 259 A HN 0.506 nan 8.150 nan 0.000 0.446 260 A N -0.351 122.523 122.820 0.090 0.000 1.969 260 A HA 0.209 4.529 4.320 0.000 0.000 0.218 260 A C 2.437 180.059 177.584 0.063 0.000 1.169 260 A CA 1.892 53.978 52.037 0.082 0.000 0.635 260 A CB -0.811 18.232 19.000 0.072 0.000 0.810 260 A HN 1.004 nan 8.150 nan 0.000 0.445 261 A N 0.165 123.016 122.820 0.052 0.000 1.929 261 A HA -0.037 4.283 4.320 0.000 0.000 0.216 261 A C 1.246 178.864 177.584 0.057 0.000 1.176 261 A CA 0.734 52.800 52.037 0.048 0.000 0.628 261 A CB -0.635 18.389 19.000 0.040 0.000 0.816 261 A HN 0.713 nan 8.150 nan 0.000 0.444 265 E N 1.198 121.428 120.200 0.049 0.000 2.209 265 E HA -0.090 4.260 4.350 0.000 0.000 0.196 265 E C 1.313 177.934 176.600 0.035 0.000 0.993 265 E CA 0.933 57.362 56.400 0.048 0.000 0.819 265 E CB 0.064 29.799 29.700 0.058 0.000 0.745 265 E HN 0.416 nan 8.360 nan 0.000 0.477 266 L N -0.168 121.072 121.223 0.029 0.000 2.313 266 L HA 0.038 4.378 4.340 0.000 0.000 0.214 266 L C 1.601 178.478 176.870 0.012 0.000 1.119 266 L CA 0.312 55.160 54.840 0.013 0.000 0.809 266 L CB -0.888 41.173 42.059 0.004 0.000 0.933 266 L HN 0.234 nan 8.230 nan 0.000 0.449 267 G N 1.135 109.946 108.800 0.019 0.000 2.614 267 G HA2 -0.396 3.564 3.960 0.000 0.000 0.303 267 G HA3 -0.396 3.564 3.960 0.000 0.000 0.303 267 G C 0.506 175.413 174.900 0.012 0.000 1.270 267 G CA 0.580 45.689 45.100 0.016 0.000 0.988 267 G HN 0.374 nan 8.290 nan 0.000 0.551 268 K N 1.032 121.436 120.400 0.008 0.000 2.498 268 K HA 0.230 4.550 4.320 0.000 0.000 0.207 268 K C -0.389 176.211 176.600 0.000 0.000 1.033 268 K CA -0.229 56.061 56.287 0.005 0.000 1.138 268 K CB 0.362 32.865 32.500 0.006 0.000 0.860 268 K HN 0.384 nan 8.250 nan 0.000 0.490 269 D N 2.422 122.821 120.400 -0.003 0.000 2.399 269 D HA -0.024 4.616 4.640 0.000 0.000 0.241 269 D C 0.210 176.502 176.300 -0.013 0.000 1.133 269 D CA 0.222 54.217 54.000 -0.008 0.000 0.890 269 D CB 0.646 41.442 40.800 -0.008 0.000 1.201 269 D HN 0.228 nan 8.370 nan 0.000 0.432 270 N N 1.044 119.735 118.700 -0.014 0.000 2.476 270 N HA 0.115 4.855 4.740 0.000 0.000 0.287 270 N C 1.119 176.618 175.510 -0.019 0.000 1.262 270 N CA -0.554 52.486 53.050 -0.017 0.000 0.980 270 N CB 0.578 39.058 38.487 -0.013 0.000 1.163 270 N HN 0.124 nan 8.380 nan 0.000 0.592 271 I N -0.232 120.328 120.570 -0.017 0.000 2.151 271 I HA -0.246 3.924 4.170 0.000 0.000 0.243 271 I C 1.780 177.902 176.117 0.008 0.000 1.080 271 I CA 1.741 63.044 61.300 0.006 0.000 1.339 271 I CB -1.181 36.843 38.000 0.040 0.000 1.039 271 I HN 0.586 nan 8.210 nan 0.000 0.409 272 E N 0.595 120.782 120.200 -0.020 0.000 2.051 272 E HA -0.225 4.125 4.350 0.000 0.000 0.192 272 E C 2.252 178.825 176.600 -0.046 0.000 0.991 272 E CA 1.202 57.570 56.400 -0.053 0.000 0.799 272 E CB -0.267 29.399 29.700 -0.056 0.000 0.748 272 E HN 0.519 nan 8.360 nan 0.000 0.449 273 Q N -0.194 119.587 119.800 -0.032 0.000 2.084 273 Q HA -0.082 4.259 4.340 0.000 0.000 0.202 273 Q C 2.261 178.249 176.000 -0.020 0.000 0.978 273 Q CA 1.069 56.855 55.803 -0.029 0.000 0.844 273 Q CB -0.121 28.605 28.738 -0.021 0.000 0.898 273 Q HN 0.276 nan 8.270 nan 0.000 0.426 274 L N 0.014 121.233 121.223 -0.006 0.000 2.093 274 L HA -0.136 4.205 4.340 0.000 0.000 0.208 274 L C 2.491 179.389 176.870 0.046 0.000 1.085 274 L CA 0.739 55.587 54.840 0.013 0.000 0.755 274 L CB -0.578 41.484 42.059 0.004 0.000 0.904 274 L HN 0.222 nan 8.230 nan 0.000 0.435 275 A N -0.139 122.720 122.820 0.065 0.000 1.883 275 A HA -0.308 4.012 4.320 0.000 0.000 0.217 275 A C 2.223 179.775 177.584 -0.052 0.000 1.186 275 A CA 2.082 54.203 52.037 0.141 0.000 0.624 275 A CB -0.554 18.500 19.000 0.090 0.000 0.822 275 A HN 0.407 nan 8.150 nan 0.000 0.444 276 Q N -0.021 119.718 119.800 -0.103 0.000 2.079 276 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 276 Q C 1.911 177.829 176.000 -0.137 0.000 0.974 276 Q CA 2.155 57.856 55.803 -0.169 0.000 0.840 276 Q CB -0.277 28.389 28.738 -0.120 0.000 0.898 276 Q HN 0.670 nan 8.270 nan 0.000 0.430 277 K N -1.035 119.328 120.400 -0.063 0.000 2.147 277 K HA -0.068 4.253 4.320 0.000 0.000 0.205 277 K C 1.931 178.525 176.600 -0.011 0.000 1.049 277 K CA 1.097 57.366 56.287 -0.030 0.000 0.936 277 K CB -0.334 32.164 32.500 -0.004 0.000 0.722 277 K HN 0.401 nan 8.250 nan 0.000 0.446 278 G N 1.401 110.216 108.800 0.025 0.000 2.394 278 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 278 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 278 G C 1.393 176.369 174.900 0.127 0.000 1.165 278 G CA 0.450 45.642 45.100 0.152 0.000 0.784 278 G HN 0.196 nan 8.290 nan 0.000 0.535 279 K N 0.341 120.560 120.400 -0.301 0.000 2.057 279 K HA -0.127 4.193 4.320 0.000 0.000 0.207 279 K C 1.938 178.468 176.600 -0.117 0.000 1.049 279 K CA 1.628 57.588 56.287 -0.545 0.000 0.931 279 K CB -0.113 31.759 32.500 -1.048 0.000 0.714 279 K HN 0.090 nan 8.250 nan 0.000 0.440 280 D N 0.373 120.712 120.400 -0.102 0.000 2.117 280 D HA -0.134 4.506 4.640 0.000 0.000 0.197 280 D C 1.787 178.101 176.300 0.023 0.000 0.987 280 D CA 1.390 55.375 54.000 -0.025 0.000 0.829 280 D CB -0.260 40.518 40.800 -0.036 0.000 0.961 280 D HN 0.367 nan 8.370 nan 0.000 0.460 281 A N -0.007 122.814 122.820 0.001 0.000 1.902 281 A HA -0.159 4.161 4.320 0.000 0.000 0.217 281 A C 2.180 179.698 177.584 -0.110 0.000 1.181 281 A CA 1.171 53.168 52.037 -0.067 0.000 0.623 281 A CB -1.164 17.759 19.000 -0.129 0.000 0.818 281 A HN 0.297 nan 8.150 nan 0.000 0.443 282 W N 0.246 121.571 121.300 0.041 0.000 2.381 282 W HA -0.099 4.561 4.660 0.000 0.000 0.301 282 W C 2.180 178.756 176.519 0.095 0.000 1.205 282 W CA 1.037 58.420 57.345 0.063 0.000 1.285 282 W CB -0.212 29.312 29.460 0.107 0.000 1.133 282 W HN 0.298 nan 8.180 nan 0.000 0.521 283 N N 0.109 119.002 118.700 0.322 0.000 2.289 283 N HA -0.204 4.536 4.740 0.000 0.000 0.184 283 N C 1.604 177.269 175.510 0.257 0.000 1.016 283 N CA 1.345 54.615 53.050 0.367 0.000 0.872 283 N CB -0.667 38.019 38.487 0.332 0.000 0.973 283 N HN 0.388 nan 8.380 nan 0.000 0.433 284 Q N 0.784 120.678 119.800 0.157 0.000 2.124 284 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 284 Q C 1.840 177.907 176.000 0.111 0.000 0.977 284 Q CA 1.523 57.390 55.803 0.106 0.000 0.850 284 Q CB 0.286 29.067 28.738 0.072 0.000 0.901 284 Q HN 0.322 nan 8.270 nan 0.000 0.429 285 V N -2.339 117.644 119.914 0.115 0.000 2.500 285 V HA -0.079 4.041 4.120 0.000 0.000 0.243 285 V C 2.199 178.431 176.094 0.231 0.000 1.039 285 V CA 0.774 63.189 62.300 0.192 0.000 1.053 285 V CB -0.761 31.030 31.823 -0.053 0.000 0.695 285 V HN 0.251 nan 8.190 nan 0.000 0.463 286 L N 1.714 123.058 121.223 0.201 0.000 2.083 286 L HA 0.012 4.352 4.340 0.000 0.000 0.209 286 L C 2.684 179.412 176.870 -0.237 0.000 1.083 286 L CA 1.772 56.711 54.840 0.165 0.000 0.752 286 L CB -1.154 41.059 42.059 0.258 0.000 0.899 286 L HN 0.522 nan 8.230 nan 0.000 0.433 287 G N -0.662 107.810 108.800 -0.546 0.000 2.776 287 G HA2 -0.137 3.824 3.960 0.000 0.000 0.209 287 G HA3 -0.137 3.824 3.960 0.000 0.000 0.209 287 G C 1.523 176.126 174.900 -0.495 0.000 1.145 287 G CA 0.033 44.344 45.100 -1.314 0.000 0.791 287 G HN 0.115 nan 8.290 nan 0.000 0.530 288 K N 0.087 120.390 120.400 -0.161 0.000 2.362 288 K HA 0.114 4.434 4.320 0.000 0.000 0.200 288 K C 0.666 177.209 176.600 -0.095 0.000 1.046 288 K CA 0.379 56.642 56.287 -0.040 0.000 0.952 288 K CB 0.153 32.637 32.500 -0.027 0.000 0.753 288 K HN 0.370 nan 8.250 nan 0.000 0.466 289 I N 1.630 122.140 120.570 -0.100 0.000 2.439 289 I HA 0.176 4.346 4.170 0.000 0.000 0.283 289 I C -0.639 175.421 176.117 -0.095 0.000 1.023 289 I CA -0.421 60.831 61.300 -0.079 0.000 1.100 289 I CB 1.734 39.787 38.000 0.089 0.000 1.238 289 I HN -0.163 nan 8.210 nan 0.000 0.445 290 E N 6.270 126.389 120.200 -0.136 0.000 2.114 290 E HA 0.423 4.773 4.350 0.000 0.000 0.266 290 E C -0.773 175.743 176.600 -0.140 0.000 0.896 290 E CA -0.630 55.752 56.400 -0.030 0.000 0.750 290 E CB 2.484 32.247 29.700 0.106 0.000 1.121 290 E HN 0.465 nan 8.360 nan 0.000 0.413 291 V N 0.414 120.181 119.914 -0.245 0.000 2.547 291 V HA 0.614 4.734 4.120 0.000 0.000 0.299 291 V C -0.305 175.559 176.094 -0.384 0.000 1.040 291 V CA -0.636 61.305 62.300 -0.598 0.000 0.913 291 V CB 1.697 32.554 31.823 -1.611 0.000 0.992 291 V HN 0.595 nan 8.190 nan 0.000 0.449 292 E N 1.902 121.975 120.200 -0.212 0.000 2.416 292 E HA 0.683 5.033 4.350 0.000 0.000 0.273 292 E C 0.147 176.878 176.600 0.218 0.000 0.935 292 E CA -0.758 55.660 56.400 0.031 0.000 0.784 292 E CB 1.940 31.654 29.700 0.023 0.000 1.301 292 E HN 1.599 nan 8.360 nan 0.000 0.454 293 G N 0.433 109.412 108.800 0.299 0.000 2.324 293 G HA2 -0.044 3.917 3.960 0.000 0.000 0.292 293 G HA3 -0.044 3.917 3.960 0.000 0.000 0.292 293 G C 0.029 175.090 174.900 0.269 0.000 1.079 293 G CA 0.119 45.358 45.100 0.231 0.000 1.026 293 G HN 0.742 nan 8.290 nan 0.000 0.506 294 G N -0.430 108.509 108.800 0.232 0.000 2.866 294 G HA2 0.825 4.785 3.960 0.000 0.000 0.289 294 G HA3 0.825 4.785 3.960 0.000 0.000 0.289 294 G C -0.333 174.336 174.900 -0.386 0.000 1.396 294 G CA -0.046 45.029 45.100 -0.042 0.000 0.848 294 G HN 1.074 nan 8.290 nan 0.000 0.515 295 N N -1.392 117.067 118.700 -0.403 0.000 2.502 295 N HA 0.390 5.130 4.740 0.000 0.000 0.280 295 N C 1.018 176.251 175.510 -0.461 0.000 1.223 295 N CA -0.837 52.013 53.050 -0.334 0.000 0.966 295 N CB 1.422 39.816 38.487 -0.156 0.000 1.203 295 N HN 0.353 nan 8.380 nan 0.000 0.565 296 L N -0.228 120.892 121.223 -0.172 0.000 2.131 296 L HA -0.071 4.269 4.340 0.000 0.000 0.210 296 L C 0.953 177.843 176.870 0.034 0.000 1.092 296 L CA 1.854 56.700 54.840 0.009 0.000 0.759 296 L CB -0.902 41.242 42.059 0.143 0.000 0.903 296 L HN 0.591 nan 8.230 nan 0.000 0.435 297 D N -0.757 119.641 120.400 -0.004 0.000 2.144 297 D HA -0.208 4.432 4.640 0.000 0.000 0.199 297 D C 2.155 178.487 176.300 0.054 0.000 0.984 297 D CA 1.331 55.348 54.000 0.029 0.000 0.834 297 D CB -0.034 40.768 40.800 0.004 0.000 0.955 297 D HN 0.551 nan 8.370 nan 0.000 0.465 298 Q N -0.648 119.151 119.800 -0.001 0.000 2.083 298 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 298 Q C 2.103 178.317 176.000 0.356 0.000 0.969 298 Q CA 0.827 56.702 55.803 0.120 0.000 0.838 298 Q CB -0.171 28.520 28.738 -0.077 0.000 0.900 298 Q HN 0.361 nan 8.270 nan 0.000 0.436 299 Y N 0.937 121.372 120.300 0.224 0.000 2.128 299 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 299 Y C 2.275 178.300 175.900 0.209 0.000 1.154 299 Y CA 1.092 59.221 58.100 0.049 0.000 1.149 299 Y CB -0.484 37.659 38.460 -0.529 0.000 0.976 299 Y HN 0.036 nan 8.280 nan 0.000 0.505 300 R N -0.831 119.883 120.500 0.358 0.000 2.075 300 R HA -0.108 4.232 4.340 0.000 0.000 0.232 300 R C 2.213 178.651 176.300 0.229 0.000 1.126 300 R CA 1.851 58.155 56.100 0.340 0.000 0.963 300 R CB -0.710 29.739 30.300 0.249 0.000 0.858 300 R HN 0.255 nan 8.270 nan 0.000 0.435 301 T N 0.895 115.536 114.554 0.144 0.000 2.708 301 T HA -0.158 4.192 4.350 0.000 0.000 0.266 301 T C 1.399 176.095 174.700 -0.006 0.000 1.037 301 T CA 1.323 63.387 62.100 -0.060 0.000 1.146 301 T CB -0.325 68.397 68.868 -0.244 0.000 0.865 301 T HN 0.165 nan 8.240 nan 0.000 0.435 302 F N 0.775 120.809 119.950 0.139 0.000 2.075 302 F HA -0.114 4.413 4.527 0.000 0.000 0.297 302 F C 1.968 177.748 175.800 -0.034 0.000 1.113 302 F CA 1.210 59.312 58.000 0.170 0.000 1.218 302 F CB -0.359 38.715 39.000 0.124 0.000 0.984 302 F HN 0.121 nan 8.300 nan 0.000 0.472 303 Y N -0.163 120.351 120.300 0.356 0.000 2.395 303 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 303 Y C 2.709 178.697 175.900 0.147 0.000 1.123 303 Y CA 1.226 59.473 58.100 0.245 0.000 1.227 303 Y CB -0.964 37.738 38.460 0.403 0.000 1.012 303 Y HN 0.010 nan 8.280 nan 0.000 0.552 304 S N -1.240 114.607 115.700 0.244 0.000 2.368 304 S HA -0.182 4.288 4.470 0.000 0.000 0.224 304 S C 2.179 176.911 174.600 0.220 0.000 1.029 304 S CA 1.325 59.645 58.200 0.200 0.000 0.988 304 S CB -0.709 62.564 63.200 0.121 0.000 0.838 304 S HN 0.518 nan 8.310 nan 0.000 0.462 305 C N 1.008 120.365 119.300 0.096 0.000 2.440 305 C HA 0.078 4.538 4.460 0.000 0.000 0.278 305 C C 2.480 177.504 174.990 0.057 0.000 1.295 305 C CA 0.250 59.339 59.018 0.118 0.000 1.738 305 C CB -1.258 26.521 27.740 0.064 0.000 1.987 305 C HN 0.502 nan 8.230 nan 0.000 0.492 306 L N 0.544 121.734 121.223 -0.056 0.000 2.027 306 L HA -0.112 4.228 4.340 0.000 0.000 0.206 306 L C 2.360 179.312 176.870 0.136 0.000 1.074 306 L CA 2.003 56.827 54.840 -0.027 0.000 0.745 306 L CB -1.397 40.613 42.059 -0.083 0.000 0.898 306 L HN 0.544 nan 8.230 nan 0.000 0.433 307 Y N 0.360 120.689 120.300 0.048 0.000 2.114 307 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 307 Y C 2.447 178.342 175.900 -0.008 0.000 1.165 307 Y CA 1.906 59.984 58.100 -0.036 0.000 1.148 307 Y CB -0.357 37.921 38.460 -0.304 0.000 0.972 307 Y HN 0.102 nan 8.280 nan 0.000 0.504 308 R N 0.186 120.558 120.500 -0.214 0.000 2.193 308 R HA -0.072 4.268 4.340 0.000 0.000 0.229 308 R C 2.019 178.292 176.300 -0.044 0.000 1.110 308 R CA 1.155 57.109 56.100 -0.244 0.000 0.988 308 R CB -0.661 29.651 30.300 0.020 0.000 0.871 308 R HN 0.358 nan 8.270 nan 0.000 0.458 309 S N 0.535 116.246 115.700 0.017 0.000 2.593 309 S HA 0.166 4.636 4.470 0.000 0.000 0.217 309 S C 1.165 175.787 174.600 0.036 0.000 0.966 309 S CA 0.257 58.504 58.200 0.077 0.000 0.914 309 S CB 0.226 63.486 63.200 0.100 0.000 0.776 309 S HN 0.201 nan 8.310 nan 0.000 0.523 310 L N 0.786 121.929 121.223 -0.133 0.000 3.218 310 L HA 0.421 4.761 4.340 0.000 0.000 0.279 310 L C 0.534 176.890 176.870 -0.857 0.000 1.287 310 L CA 0.133 54.639 54.840 -0.556 0.000 1.024 310 L CB 0.151 41.791 42.059 -0.698 0.000 1.409 310 L HN 0.217 nan 8.230 nan 0.000 0.580 311 L N -1.272 119.753 121.223 -0.329 0.000 2.624 311 L HA 0.351 4.691 4.340 0.000 0.000 0.222 311 L C -0.199 176.622 176.870 -0.082 0.000 1.046 311 L CA 0.380 55.063 54.840 -0.261 0.000 0.872 311 L CB 0.613 42.442 42.059 -0.383 0.000 1.190 311 L HN 0.055 nan 8.230 nan 0.000 0.487 312 F N 0.615 120.759 119.950 0.323 0.000 2.551 312 F HA 0.487 5.014 4.527 0.000 0.000 0.316 312 F C -2.220 173.758 175.800 0.295 0.000 1.089 312 F CA -2.514 55.698 58.000 0.353 0.000 0.915 312 F CB 1.085 40.236 39.000 0.252 0.000 1.186 312 F HN -0.268 nan 8.300 nan 0.000 0.456 313 P HA 0.181 nan 4.420 nan 0.000 0.272 313 P C -0.990 176.686 177.300 0.627 0.000 1.223 313 P CA -0.529 62.906 63.100 0.558 0.000 0.784 313 P CB 0.978 32.978 31.700 0.499 0.000 0.923 314 R N 1.175 121.981 120.500 0.510 0.000 2.500 314 R HA 0.367 4.707 4.340 0.000 0.000 0.275 314 R C -0.092 176.450 176.300 0.404 0.000 1.051 314 R CA -0.858 55.484 56.100 0.403 0.000 1.088 314 R CB 0.606 30.975 30.300 0.115 0.000 1.063 314 R HN 0.285 nan 8.270 nan 0.000 0.511 315 K N 1.362 121.852 120.400 0.151 0.000 2.489 315 K HA -0.064 4.256 4.320 0.000 0.000 0.278 315 K C -0.472 176.083 176.600 -0.073 0.000 1.000 315 K CA 0.463 56.495 56.287 -0.424 0.000 1.012 315 K CB 0.288 32.485 32.500 -0.504 0.000 0.903 315 K HN 0.534 nan 8.250 nan 0.000 0.485 316 F N 3.414 123.229 119.950 -0.225 0.000 2.775 316 F HA 0.151 4.678 4.527 0.000 0.000 0.313 316 F C -0.781 175.099 175.800 0.133 0.000 1.121 316 F CA -0.715 57.285 58.000 0.000 0.000 1.206 316 F CB 0.482 39.490 39.000 0.013 0.000 1.052 316 F HN 0.486 nan 8.300 nan 0.000 0.524 317 Y N -0.828 119.511 120.300 0.065 0.000 2.528 317 Y HA 0.823 5.373 4.550 0.000 0.000 0.335 317 Y C -0.657 175.302 175.900 0.099 0.000 1.093 317 Y CA -1.355 56.824 58.100 0.132 0.000 1.134 317 Y CB 0.815 39.370 38.460 0.158 0.000 1.253 317 Y HN 0.022 nan 8.280 nan 0.000 0.478 318 E N 1.513 121.877 120.200 0.273 0.000 2.392 318 E HA 0.461 4.811 4.350 0.000 0.000 0.269 318 E C -1.790 174.944 176.600 0.224 0.000 0.924 318 E CA -1.261 55.233 56.400 0.157 0.000 0.784 318 E CB 2.340 32.104 29.700 0.107 0.000 1.292 318 E HN 0.378 nan 8.360 nan 0.000 0.447 319 L N 2.869 124.189 121.223 0.161 0.000 2.272 319 L HA 0.218 4.558 4.340 0.000 0.000 0.289 319 L C 0.042 176.966 176.870 0.091 0.000 1.032 319 L CA -0.434 54.493 54.840 0.144 0.000 0.810 319 L CB 0.382 42.524 42.059 0.138 0.000 1.205 319 L HN 0.590 nan 8.230 nan 0.000 0.422 320 D N 2.390 122.833 120.400 0.072 0.000 2.380 320 D HA 0.139 4.779 4.640 0.000 0.000 0.254 320 D C 1.114 177.439 176.300 0.041 0.000 1.288 320 D CA 0.058 54.086 54.000 0.046 0.000 1.008 320 D CB 0.569 41.387 40.800 0.031 0.000 1.099 320 D HN 0.462 nan 8.370 nan 0.000 0.537 321 A N -0.216 122.622 122.820 0.030 0.000 2.131 321 A HA -0.200 4.120 4.320 0.000 0.000 0.220 321 A C 1.441 179.041 177.584 0.028 0.000 1.158 321 A CA 1.150 53.204 52.037 0.027 0.000 0.665 321 A CB -0.668 18.344 19.000 0.020 0.000 0.795 321 A HN 0.555 nan 8.150 nan 0.000 0.460 322 N N -1.185 117.531 118.700 0.027 0.000 2.230 322 N HA 0.197 4.937 4.740 0.000 0.000 0.202 322 N C 1.029 176.558 175.510 0.033 0.000 1.119 322 N CA 0.882 53.948 53.050 0.026 0.000 0.851 322 N CB 0.632 39.130 38.487 0.018 0.000 0.990 322 N HN 0.589 nan 8.380 nan 0.000 0.497 323 G N 0.826 109.653 108.800 0.044 0.000 2.143 323 G HA2 -0.238 3.722 3.960 0.000 0.000 0.249 323 G HA3 -0.238 3.722 3.960 0.000 0.000 0.249 323 G C -0.083 174.852 174.900 0.058 0.000 0.981 323 G CA -0.086 45.050 45.100 0.059 0.000 0.665 323 G HN 0.259 nan 8.290 nan 0.000 0.528 324 Q N 0.489 120.312 119.800 0.037 0.000 2.222 324 Q HA 0.443 4.784 4.340 0.000 0.000 0.252 324 Q C -2.515 173.492 176.000 0.010 0.000 0.926 324 Q CA -1.953 53.852 55.803 0.003 0.000 0.899 324 Q CB 2.029 30.757 28.738 -0.016 0.000 1.250 324 Q HN 0.286 nan 8.270 nan 0.000 0.441 325 P HA 0.229 nan 4.420 nan 0.000 0.276 325 P C -0.502 176.802 177.300 0.007 0.000 1.235 325 P CA 0.060 63.132 63.100 -0.046 0.000 0.772 325 P CB 0.443 31.809 31.700 -0.556 0.000 0.871 326 I N 0.430 121.089 120.570 0.147 0.000 3.074 326 I HA 0.691 4.861 4.170 0.000 0.000 0.310 326 I C -0.651 175.629 176.117 0.272 0.000 1.153 326 I CA -1.085 60.292 61.300 0.128 0.000 0.993 326 I CB 2.705 40.736 38.000 0.051 0.000 1.237 326 I HN 0.392 nan 8.210 nan 0.000 0.443 327 H N 1.360 120.533 119.070 0.173 0.000 2.996 327 H HA 0.329 4.885 4.556 0.000 0.000 0.368 327 H C -2.121 173.365 175.328 0.263 0.000 1.185 327 H CA -0.809 55.386 56.048 0.244 0.000 1.160 327 H CB 1.279 31.231 29.762 0.317 0.000 1.820 327 H HN 0.811 nan 8.280 nan 0.000 0.547 328 Y N 2.130 122.577 120.300 0.245 0.000 2.442 328 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 328 Y C 0.302 176.439 175.900 0.395 0.000 1.129 328 Y CA 0.058 58.301 58.100 0.237 0.000 1.365 328 Y CB 0.951 39.572 38.460 0.269 0.000 1.233 328 Y HN 0.666 nan 8.280 nan 0.000 0.529 329 S N 8.394 123.933 115.700 -0.269 0.000 2.416 329 S HA 0.270 4.740 4.470 0.000 0.000 0.287 329 S C -1.721 172.496 174.600 -0.638 0.000 1.139 329 S CA -1.528 56.572 58.200 -0.167 0.000 1.058 329 S CB 0.512 63.681 63.200 -0.051 0.000 0.967 329 S HN 0.669 nan 8.310 nan 0.000 0.495 330 P HA 0.031 nan 4.420 nan 0.000 0.242 330 P C -0.001 176.861 177.300 -0.731 0.000 1.197 330 P CA 0.565 63.254 63.100 -0.685 0.000 0.765 330 P CB -0.111 31.009 31.700 -0.967 0.000 0.936 331 Y N 1.205 121.349 120.300 -0.261 0.000 2.464 331 Y HA 0.064 4.614 4.550 0.000 0.000 0.288 331 Y C 1.900 177.740 175.900 -0.100 0.000 1.133 331 Y CA 1.030 59.023 58.100 -0.178 0.000 1.223 331 Y CB -0.561 37.805 38.460 -0.156 0.000 1.187 331 Y HN 0.098 nan 8.280 nan 0.000 0.539 332 N N -1.617 117.089 118.700 0.009 0.000 2.143 332 N HA 0.207 4.947 4.740 0.000 0.000 0.222 332 N C 1.256 176.735 175.510 -0.052 0.000 1.264 332 N CA 0.517 53.568 53.050 0.000 0.000 0.897 332 N CB 0.602 39.103 38.487 0.024 0.000 1.092 332 N HN 0.226 nan 8.380 nan 0.000 0.516 333 G N -0.051 108.633 108.800 -0.194 0.000 2.189 333 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 333 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 333 G C -0.207 174.669 174.900 -0.040 0.000 0.975 333 G CA 0.715 45.707 45.100 -0.180 0.000 0.644 333 G HN 0.537 nan 8.290 nan 0.000 0.537 334 Q N -0.840 118.918 119.800 -0.071 0.000 2.317 334 Q HA 0.592 4.932 4.340 0.000 0.000 0.229 334 Q C 0.083 176.074 176.000 -0.015 0.000 0.984 334 Q CA -0.591 55.208 55.803 -0.007 0.000 0.911 334 Q CB 1.906 30.632 28.738 -0.020 0.000 1.217 334 Q HN 0.163 nan 8.270 nan 0.000 0.501 335 V N 2.889 122.814 119.914 0.018 0.000 2.370 335 V HA 0.403 4.523 4.120 0.000 0.000 0.279 335 V C -0.345 175.682 176.094 -0.112 0.000 1.029 335 V CA -0.319 61.977 62.300 -0.007 0.000 0.870 335 V CB 0.508 32.361 31.823 0.050 0.000 0.984 335 V HN 0.509 nan 8.190 nan 0.000 0.451 336 L N 6.707 127.753 121.223 -0.295 0.000 2.350 336 L HA 0.622 4.962 4.340 0.000 0.000 0.260 336 L C -2.506 174.172 176.870 -0.320 0.000 1.015 336 L CA -2.106 52.556 54.840 -0.298 0.000 0.821 336 L CB 3.120 45.018 42.059 -0.269 0.000 1.370 336 L HN 0.368 nan 8.230 nan 0.000 0.416 337 P HA 0.297 nan 4.420 nan 0.000 0.271 337 P C 0.039 177.387 177.300 0.080 0.000 1.218 337 P CA 0.431 63.513 63.100 -0.030 0.000 0.780 337 P CB 1.053 32.741 31.700 -0.020 0.000 0.901 338 G N 0.890 109.716 108.800 0.044 0.000 2.498 338 G HA2 -0.095 3.865 3.960 0.000 0.000 0.651 338 G HA3 -0.095 3.865 3.960 0.000 0.000 0.651 338 G C -1.198 173.677 174.900 -0.042 0.000 1.284 338 G CA -0.889 44.174 45.100 -0.061 0.000 0.950 338 G HN 0.306 nan 8.290 nan 0.000 0.511 342 T N -1.138 113.633 114.554 0.361 0.000 2.653 342 T HA 0.447 4.797 4.350 0.000 0.000 0.306 342 T C -2.061 172.815 174.700 0.293 0.000 1.426 342 T CA -0.221 61.983 62.100 0.173 0.000 1.008 342 T CB 1.092 69.838 68.868 -0.204 0.000 1.692 342 T HN 0.681 nan 8.240 nan 0.000 0.483 343 D N 0.793 121.349 120.400 0.261 0.000 2.739 343 D HA -0.096 4.544 4.640 0.000 0.000 0.240 343 D C -0.496 175.993 176.300 0.314 0.000 1.114 343 D CA 1.474 55.726 54.000 0.421 0.000 0.695 343 D CB -1.391 39.770 40.800 0.602 0.000 1.078 343 D HN 0.588 nan 8.370 nan 0.000 0.434 344 T N -1.195 113.348 114.554 -0.019 0.000 2.923 344 T HA 0.624 4.974 4.350 0.000 0.000 0.311 344 T C -0.445 173.535 174.700 -1.200 0.000 1.183 344 T CA -0.005 61.865 62.100 -0.384 0.000 1.020 344 T CB 1.805 70.709 68.868 0.061 0.000 1.165 344 T HN 0.166 nan 8.240 nan 0.000 0.482 345 G N 2.486 110.295 108.800 -1.651 0.000 2.502 345 G HA2 0.542 4.502 3.960 0.000 0.000 0.311 345 G HA3 0.542 4.502 3.960 0.000 0.000 0.311 345 G C 0.408 175.048 174.900 -0.434 0.000 1.270 345 G CA -0.577 43.425 45.100 -1.830 0.000 0.948 345 G HN 0.607 nan 8.290 nan 0.000 0.487 346 F N 0.993 120.858 119.950 -0.142 0.000 2.216 346 F HA 0.034 4.561 4.527 0.000 0.000 0.300 346 F C 2.076 178.064 175.800 0.314 0.000 1.085 346 F CA 0.042 58.096 58.000 0.089 0.000 1.326 346 F CB -0.463 38.563 39.000 0.044 0.000 1.027 346 F HN 0.753 nan 8.300 nan 0.000 0.497 347 W N 1.789 123.292 121.300 0.337 0.000 2.325 347 W HA -0.236 4.424 4.660 0.000 0.000 0.299 347 W C 1.911 178.608 176.519 0.297 0.000 1.215 347 W CA 2.065 59.653 57.345 0.405 0.000 1.244 347 W CB -0.231 29.443 29.460 0.355 0.000 1.140 347 W HN -0.071 nan 8.180 nan 0.000 0.523 348 D N -1.102 119.474 120.400 0.293 0.000 2.110 348 D HA -0.137 4.503 4.640 0.000 0.000 0.202 348 D C 2.176 178.447 176.300 -0.048 0.000 0.975 348 D CA 2.618 56.638 54.000 0.034 0.000 0.839 348 D CB -0.818 40.103 40.800 0.201 0.000 0.996 348 D HN 0.276 nan 8.370 nan 0.000 0.464 349 T N -0.982 113.668 114.554 0.160 0.000 3.081 349 T HA -0.003 4.347 4.350 0.000 0.000 0.250 349 T C 1.949 176.844 174.700 0.324 0.000 1.100 349 T CA -0.214 62.049 62.100 0.272 0.000 1.038 349 T CB -0.686 68.466 68.868 0.473 0.000 0.962 349 T HN 0.223 nan 8.240 nan 0.000 0.516 350 F N 2.330 122.366 119.950 0.143 0.000 2.216 350 F HA 0.151 4.678 4.527 0.000 0.000 0.300 350 F C 2.272 178.053 175.800 -0.031 0.000 1.085 350 F CA 0.209 58.206 58.000 -0.004 0.000 1.326 350 F CB -0.408 38.537 39.000 -0.091 0.000 1.027 350 F HN -0.044 nan 8.300 nan 0.000 0.497 351 R N 0.350 120.322 120.500 -0.880 0.000 2.070 351 R HA -0.125 4.215 4.340 0.000 0.000 0.233 351 R C 2.086 178.198 176.300 -0.314 0.000 1.137 351 R CA 2.113 57.741 56.100 -0.786 0.000 0.945 351 R CB -0.800 29.075 30.300 -0.709 0.000 0.845 351 R HN 0.679 nan 8.270 nan 0.000 0.430 352 C N -2.963 116.266 119.300 -0.119 0.000 4.272 352 C HA 0.338 4.798 4.460 0.000 0.000 0.504 352 C C 1.978 177.111 174.990 0.238 0.000 1.555 352 C CA -0.822 58.154 59.018 -0.069 0.000 2.276 352 C CB -0.603 26.977 27.740 -0.266 0.000 3.414 352 C HN 0.342 nan 8.230 nan 0.000 0.636 353 L N 1.177 122.532 121.223 0.220 0.000 1.994 353 L HA 0.086 4.426 4.340 0.000 0.000 0.208 353 L C 2.265 179.242 176.870 0.178 0.000 1.071 353 L CA 2.338 57.305 54.840 0.212 0.000 0.745 353 L CB -1.192 40.961 42.059 0.156 0.000 0.892 353 L HN 0.377 nan 8.230 nan 0.000 0.431 354 F N 0.551 120.595 119.950 0.158 0.000 2.134 354 F HA -0.100 4.427 4.527 0.000 0.000 0.299 354 F C -0.229 175.662 175.800 0.152 0.000 1.097 354 F CA 1.453 59.527 58.000 0.124 0.000 1.264 354 F CB -1.808 37.214 39.000 0.036 0.000 1.001 354 F HN 0.208 nan 8.300 nan 0.000 0.479 355 P HA -0.175 nan 4.420 nan 0.000 0.218 355 P C 1.852 179.462 177.300 0.516 0.000 1.149 355 P CA 1.037 64.324 63.100 0.311 0.000 0.817 355 P CB -0.020 31.764 31.700 0.141 0.000 0.785 356 L N -0.733 120.828 121.223 0.563 0.000 2.042 356 L HA -0.161 4.179 4.340 0.000 0.000 0.210 356 L C 2.113 179.171 176.870 0.314 0.000 1.076 356 L CA 1.826 56.869 54.840 0.339 0.000 0.749 356 L CB -1.355 40.794 42.059 0.150 0.000 0.893 356 L HN -0.114 nan 8.230 nan 0.000 0.432 357 L N -0.660 120.755 121.223 0.320 0.000 2.042 357 L HA -0.253 4.087 4.340 0.000 0.000 0.210 357 L C 2.164 179.205 176.870 0.285 0.000 1.076 357 L CA 1.996 57.033 54.840 0.329 0.000 0.749 357 L CB -0.884 41.272 42.059 0.162 0.000 0.893 357 L HN 0.425 nan 8.230 nan 0.000 0.432 358 N N -0.424 118.441 118.700 0.275 0.000 2.309 358 N HA -0.101 4.639 4.740 0.000 0.000 0.182 358 N C 0.687 176.439 175.510 0.403 0.000 1.018 358 N CA 0.136 53.341 53.050 0.259 0.000 0.876 358 N CB 0.080 38.658 38.487 0.152 0.000 0.972 358 N HN 0.083 nan 8.380 nan 0.000 0.434 362 P HA -0.163 nan 4.420 nan 0.000 0.220 362 P C 1.622 178.952 177.300 0.051 0.000 1.148 362 P CA 2.054 65.235 63.100 0.135 0.000 0.803 362 P CB 0.245 32.057 31.700 0.187 0.000 0.782 363 S N -0.718 115.010 115.700 0.046 0.000 2.399 363 S HA -0.095 4.375 4.470 0.000 0.000 0.231 363 S C 2.029 176.577 174.600 -0.086 0.000 1.022 363 S CA 1.238 59.436 58.200 -0.003 0.000 0.983 363 S CB -1.695 61.519 63.200 0.024 0.000 0.803 363 S HN -0.014 nan 8.310 nan 0.000 0.480 364 V N 2.709 122.540 119.914 -0.138 0.000 2.323 364 V HA -0.078 4.042 4.120 0.000 0.000 0.244 364 V C 2.750 178.609 176.094 -0.392 0.000 1.041 364 V CA 1.919 63.998 62.300 -0.369 0.000 1.025 364 V CB -1.162 30.204 31.823 -0.762 0.000 0.656 364 V HN 0.497 nan 8.190 nan 0.000 0.451 365 N N 0.589 119.143 118.700 -0.243 0.000 2.289 365 N HA -0.194 4.547 4.740 0.000 0.000 0.184 365 N C 1.706 177.120 175.510 -0.160 0.000 1.016 365 N CA 1.259 54.202 53.050 -0.178 0.000 0.872 365 N CB -0.248 38.236 38.487 -0.006 0.000 0.973 365 N HN 0.368 nan 8.380 nan 0.000 0.433 366 K N 1.262 121.583 120.400 -0.131 0.000 2.044 366 K HA -0.086 4.234 4.320 0.000 0.000 0.210 366 K C 0.331 176.822 176.600 -0.181 0.000 1.049 366 K CA 1.144 57.364 56.287 -0.111 0.000 0.927 366 K CB -0.374 32.084 32.500 -0.071 0.000 0.713 366 K HN 0.359 nan 8.250 nan 0.000 0.443 370 E N 1.201 121.453 120.200 0.088 0.000 2.153 370 E HA -0.062 4.288 4.350 0.000 0.000 0.194 370 E C 1.800 178.532 176.600 0.221 0.000 0.988 370 E CA 1.487 57.992 56.400 0.176 0.000 0.811 370 E CB -0.095 29.762 29.700 0.262 0.000 0.746 370 E HN 0.464 nan 8.360 nan 0.000 0.466 371 G N 1.228 110.182 108.800 0.256 0.000 2.408 371 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 371 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 371 G C 1.748 176.790 174.900 0.237 0.000 1.150 371 G CA 0.351 45.618 45.100 0.279 0.000 0.776 371 G HN 0.159 nan 8.290 nan 0.000 0.542 372 L N 0.463 121.828 121.223 0.237 0.000 2.046 372 L HA -0.071 4.269 4.340 0.000 0.000 0.208 372 L C 2.796 179.916 176.870 0.418 0.000 1.077 372 L CA 0.423 55.445 54.840 0.302 0.000 0.747 372 L CB -0.440 41.721 42.059 0.170 0.000 0.896 372 L HN 0.105 nan 8.230 nan 0.000 0.432 373 I N 0.397 121.170 120.570 0.340 0.000 2.163 373 I HA -0.305 3.865 4.170 0.000 0.000 0.243 373 I C 2.112 178.354 176.117 0.210 0.000 1.085 373 I CA 1.781 63.275 61.300 0.323 0.000 1.347 373 I CB -1.433 36.699 38.000 0.220 0.000 1.044 373 I HN 0.385 nan 8.210 nan 0.000 0.408 374 N N -0.018 118.784 118.700 0.170 0.000 2.120 374 N HA -0.161 4.579 4.740 0.000 0.000 0.188 374 N C 1.696 177.238 175.510 0.053 0.000 1.024 374 N CA 1.855 54.980 53.050 0.124 0.000 0.852 374 N CB -0.104 38.462 38.487 0.132 0.000 1.003 374 N HN 0.343 nan 8.380 nan 0.000 0.424 375 T N 0.144 114.715 114.554 0.028 0.000 2.652 375 T HA -0.231 4.119 4.350 0.000 0.000 0.267 375 T C 1.617 176.172 174.700 -0.241 0.000 1.039 375 T CA 1.284 63.234 62.100 -0.249 0.000 1.153 375 T CB -0.570 68.184 68.868 -0.190 0.000 0.863 375 T HN 0.338 nan 8.240 nan 0.000 0.428 376 Y N 1.802 121.952 120.300 -0.249 0.000 2.128 376 Y HA -0.106 4.444 4.550 0.000 0.000 0.284 376 Y C 2.026 177.739 175.900 -0.311 0.000 1.154 376 Y CA 1.139 58.971 58.100 -0.447 0.000 1.149 376 Y CB -0.603 37.261 38.460 -0.994 0.000 0.976 376 Y HN 0.142 nan 8.280 nan 0.000 0.505 377 L N -0.113 120.931 121.223 -0.297 0.000 2.083 377 L HA -0.203 4.137 4.340 0.000 0.000 0.209 377 L C 2.188 178.908 176.870 -0.251 0.000 1.083 377 L CA 1.893 56.547 54.840 -0.310 0.000 0.752 377 L CB -0.485 41.518 42.059 -0.093 0.000 0.899 377 L HN 0.260 nan 8.230 nan 0.000 0.433 378 E N -0.881 119.228 120.200 -0.152 0.000 2.299 378 E HA -0.088 4.262 4.350 0.000 0.000 0.193 378 E C 1.854 178.419 176.600 -0.058 0.000 0.998 378 E CA 1.072 57.434 56.400 -0.063 0.000 0.851 378 E CB 0.232 29.969 29.700 0.062 0.000 0.795 378 E HN 0.453 nan 8.360 nan 0.000 0.492 379 S N -2.053 113.571 115.700 -0.127 0.000 2.687 379 S HA 0.305 4.775 4.470 0.000 0.000 0.247 379 S C 1.517 176.161 174.600 0.074 0.000 1.050 379 S CA 0.328 58.555 58.200 0.045 0.000 1.063 379 S CB 1.040 64.302 63.200 0.104 0.000 1.039 379 S HN 0.281 nan 8.310 nan 0.000 0.580 380 G N 0.547 109.198 108.800 -0.247 0.000 2.225 380 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 380 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 380 G C -0.148 174.429 174.900 -0.539 0.000 0.988 380 G CA 0.447 45.247 45.100 -0.499 0.000 0.625 380 G HN 0.542 nan 8.290 nan 0.000 0.527 381 F N -0.500 119.405 119.950 -0.075 0.000 2.588 381 F HA 0.772 5.299 4.527 0.000 0.000 0.314 381 F C 0.143 176.005 175.800 0.103 0.000 1.069 381 F CA -1.598 56.463 58.000 0.102 0.000 0.931 381 F CB 1.109 40.134 39.000 0.042 0.000 1.260 381 F HN -0.066 nan 8.300 nan 0.000 0.465 382 F N 3.462 123.638 119.950 0.378 0.000 2.459 382 F HA 0.332 4.859 4.527 0.000 0.000 0.346 382 F C -1.778 174.204 175.800 0.303 0.000 1.128 382 F CA -2.079 56.076 58.000 0.258 0.000 1.268 382 F CB -0.045 39.032 39.000 0.129 0.000 1.161 382 F HN 0.131 nan 8.300 nan 0.000 0.583 383 P HA 0.138 nan 4.420 nan 0.000 0.274 383 P C -0.390 177.062 177.300 0.253 0.000 1.246 383 P CA -0.088 63.263 63.100 0.417 0.000 0.795 383 P CB 1.576 33.444 31.700 0.279 0.000 1.006 384 E N -0.052 120.233 120.200 0.141 0.000 2.476 384 E HA 0.093 4.443 4.350 0.000 0.000 0.193 384 E C -0.231 176.290 176.600 -0.132 0.000 0.966 384 E CA 0.738 57.190 56.400 0.088 0.000 1.114 384 E CB -0.089 29.743 29.700 0.221 0.000 1.151 384 E HN 0.478 nan 8.360 nan 0.000 0.487 385 W N 0.959 122.251 121.300 -0.013 0.000 2.417 385 W HA 0.583 5.243 4.660 0.000 0.000 0.315 385 W C -0.824 175.690 176.519 -0.009 0.000 1.045 385 W CA -0.345 56.986 57.345 -0.024 0.000 1.221 385 W CB 1.590 31.066 29.460 0.027 0.000 1.309 385 W HN 0.000 nan 8.180 nan 0.000 0.453 386 A N 3.121 126.129 122.820 0.314 0.000 2.343 386 A HA 0.703 5.023 4.320 0.000 0.000 0.308 386 A C -0.768 176.947 177.584 0.219 0.000 1.092 386 A CA -0.543 51.610 52.037 0.194 0.000 0.751 386 A CB 1.826 20.870 19.000 0.074 0.000 1.203 386 A HN 0.345 nan 8.150 nan 0.000 0.452 387 S N 3.734 119.454 115.700 0.034 0.000 2.612 387 S HA 0.439 4.909 4.470 0.000 0.000 0.167 387 S C -2.556 171.810 174.600 -0.391 0.000 0.961 387 S CA -0.417 57.771 58.200 -0.020 0.000 1.085 387 S CB 1.041 64.386 63.200 0.242 0.000 1.477 387 S HN 0.489 nan 8.310 nan 0.000 0.413 388 P HA 0.266 nan 4.420 nan 0.000 0.238 388 P C 1.011 177.832 177.300 -0.800 0.000 1.183 388 P CA 0.367 62.955 63.100 -0.854 0.000 0.813 388 P CB 0.072 30.966 31.700 -1.344 0.000 0.944 389 G N -0.230 108.117 108.800 -0.755 0.000 2.525 389 G HA2 0.175 4.135 3.960 0.000 0.000 0.287 389 G HA3 0.175 4.135 3.960 0.000 0.000 0.287 389 G C -0.473 174.233 174.900 -0.323 0.000 1.350 389 G CA -0.382 44.231 45.100 -0.812 0.000 1.039 389 G HN 0.105 nan 8.290 nan 0.000 0.513 390 H N 0.742 119.800 119.070 -0.020 0.000 2.964 390 H HA 0.180 4.736 4.556 0.000 0.000 0.328 390 H C 0.340 175.612 175.328 -0.093 0.000 1.030 390 H CA 0.540 56.579 56.048 -0.015 0.000 1.445 390 H CB 0.471 30.145 29.762 -0.147 0.000 1.449 390 H HN 0.147 nan 8.280 nan 0.000 0.581 391 R N 1.506 122.065 120.500 0.099 0.000 2.686 391 R HA 0.311 4.651 4.340 0.000 0.000 0.286 391 R C 0.281 176.591 176.300 0.017 0.000 0.969 391 R CA -0.961 55.149 56.100 0.016 0.000 0.898 391 R CB 2.121 32.411 30.300 -0.017 0.000 1.183 391 R HN 0.768 nan 8.270 nan 0.000 0.456 392 G N 0.853 109.631 108.800 -0.036 0.000 2.448 392 G HA2 0.397 4.357 3.960 0.000 0.000 0.309 392 G HA3 0.397 4.357 3.960 0.000 0.000 0.309 392 G C -0.255 174.606 174.900 -0.064 0.000 1.027 392 G CA -0.066 45.016 45.100 -0.029 0.000 1.104 392 G HN 0.545 nan 8.290 nan 0.000 0.428 396 G N 0.760 109.742 108.800 0.302 0.000 2.712 396 G HA2 -0.115 3.845 3.960 0.000 0.000 0.683 396 G HA3 -0.115 3.845 3.960 0.000 0.000 0.683 396 G C -0.288 174.862 174.900 0.416 0.000 1.320 396 G CA 0.193 45.528 45.100 0.392 0.000 0.847 396 G HN 2.039 nan 8.290 nan 0.000 0.553 397 N N 0.248 119.166 118.700 0.363 0.000 2.538 397 N HA 0.090 4.830 4.740 0.000 0.000 0.291 397 N C 1.060 176.591 175.510 0.034 0.000 1.323 397 N CA -0.324 52.825 53.050 0.165 0.000 0.934 397 N CB -0.242 38.252 38.487 0.012 0.000 1.255 397 N HN 0.445 nan 8.380 nan 0.000 0.509 398 N N 0.256 118.995 118.700 0.064 0.000 2.550 398 N HA -0.109 4.631 4.740 0.000 0.000 0.186 398 N C 1.781 177.143 175.510 -0.247 0.000 1.110 398 N CA 0.518 53.464 53.050 -0.173 0.000 0.912 398 N CB 0.143 38.506 38.487 -0.208 0.000 0.968 398 N HN 0.423 nan 8.380 nan 0.000 0.448 399 S N 0.771 116.418 115.700 -0.088 0.000 2.402 399 S HA -0.159 4.311 4.470 0.000 0.000 0.233 399 S C 2.128 176.438 174.600 -0.485 0.000 1.030 399 S CA 1.056 59.051 58.200 -0.343 0.000 1.003 399 S CB -0.337 62.862 63.200 -0.002 0.000 0.813 399 S HN 0.345 nan 8.310 nan 0.000 0.477 400 A N 1.530 124.125 122.820 -0.375 0.000 1.902 400 A HA -0.038 4.282 4.320 0.000 0.000 0.217 400 A C 2.468 179.768 177.584 -0.473 0.000 1.181 400 A CA 1.916 53.697 52.037 -0.427 0.000 0.623 400 A CB -1.356 17.416 19.000 -0.380 0.000 0.818 400 A HN 0.612 nan 8.150 nan 0.000 0.443 401 S N -0.472 114.929 115.700 -0.498 0.000 2.368 401 S HA -0.116 4.354 4.470 0.000 0.000 0.224 401 S C 1.949 176.334 174.600 -0.358 0.000 1.029 401 S CA 1.328 59.271 58.200 -0.429 0.000 0.988 401 S CB -0.453 62.503 63.200 -0.405 0.000 0.838 401 S HN 0.382 nan 8.310 nan 0.000 0.462 402 I N 1.757 122.020 120.570 -0.511 0.000 2.127 402 I HA -0.175 3.995 4.170 0.000 0.000 0.241 402 I C 2.391 178.213 176.117 -0.492 0.000 1.075 402 I CA 1.421 62.335 61.300 -0.642 0.000 1.334 402 I CB -1.578 35.682 38.000 -1.233 0.000 1.040 402 I HN 0.357 nan 8.210 nan 0.000 0.405 403 L N -0.108 120.797 121.223 -0.530 0.000 2.056 403 L HA -0.166 4.174 4.340 0.000 0.000 0.207 403 L C 2.607 179.303 176.870 -0.290 0.000 1.078 403 L CA 0.842 55.421 54.840 -0.435 0.000 0.749 403 L CB -0.593 41.122 42.059 -0.573 0.000 0.901 403 L HN 0.027 nan 8.230 nan 0.000 0.433 404 V N -0.525 119.203 119.914 -0.311 0.000 2.488 404 V HA -0.239 3.881 4.120 0.000 0.000 0.246 404 V C 2.105 178.100 176.094 -0.165 0.000 1.046 404 V CA 1.787 63.939 62.300 -0.247 0.000 1.053 404 V CB -0.354 31.267 31.823 -0.335 0.000 0.679 404 V HN 0.433 nan 8.190 nan 0.000 0.458 405 D N 0.629 120.925 120.400 -0.173 0.000 2.123 405 D HA -0.170 4.470 4.640 0.000 0.000 0.196 405 D C 2.127 178.357 176.300 -0.117 0.000 0.992 405 D CA 1.656 55.580 54.000 -0.127 0.000 0.833 405 D CB -0.103 40.643 40.800 -0.089 0.000 0.954 405 D HN 0.356 nan 8.370 nan 0.000 0.455 406 A N -0.723 122.034 122.820 -0.104 0.000 1.858 406 A HA -0.101 4.219 4.320 0.000 0.000 0.216 406 A C 1.332 178.874 177.584 -0.070 0.000 1.190 406 A CA 1.003 52.996 52.037 -0.074 0.000 0.617 406 A CB -1.144 17.813 19.000 -0.072 0.000 0.827 406 A HN 0.460 nan 8.150 nan 0.000 0.443 410 G N 0.724 109.411 108.800 -0.188 0.000 2.159 410 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 410 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 410 G C -0.005 174.821 174.900 -0.124 0.000 0.977 410 G CA 0.283 45.290 45.100 -0.155 0.000 0.652 410 G HN 0.108 nan 8.290 nan 0.000 0.531 411 V N 1.484 121.325 119.914 -0.121 0.000 2.258 411 V HA 0.347 4.467 4.120 0.000 0.000 0.258 411 V C 0.542 176.568 176.094 -0.113 0.000 1.121 411 V CA -0.084 62.170 62.300 -0.075 0.000 0.942 411 V CB 0.700 32.508 31.823 -0.026 0.000 1.170 411 V HN 0.307 nan 8.190 nan 0.000 0.487 412 K N 3.332 123.646 120.400 -0.142 0.000 2.293 412 K HA 0.518 4.838 4.320 0.000 0.000 0.267 412 K C -0.048 176.554 176.600 0.002 0.000 1.010 412 K CA -0.592 55.604 56.287 -0.152 0.000 0.875 412 K CB 2.179 34.480 32.500 -0.331 0.000 1.106 412 K HN 0.545 nan 8.250 nan 0.000 0.450 413 V N -0.068 119.898 119.914 0.086 0.000 3.139 413 V HA -0.016 4.104 4.120 0.000 0.000 0.307 413 V C 0.717 176.866 176.094 0.092 0.000 1.095 413 V CA -0.025 62.325 62.300 0.084 0.000 1.160 413 V CB 0.697 32.575 31.823 0.091 0.000 1.003 413 V HN 0.675 nan 8.190 nan 0.000 0.489 414 D N 0.671 121.119 120.400 0.080 0.000 2.144 414 D HA -0.056 4.584 4.640 0.000 0.000 0.200 414 D C 0.754 177.097 176.300 0.072 0.000 0.978 414 D CA 1.684 55.725 54.000 0.070 0.000 0.833 414 D CB -0.101 40.738 40.800 0.064 0.000 0.961 414 D HN 0.851 nan 8.370 nan 0.000 0.470 415 D N 0.075 120.522 120.400 0.077 0.000 2.524 415 D HA 0.163 4.803 4.640 0.000 0.000 0.222 415 D C 1.183 177.518 176.300 0.058 0.000 1.142 415 D CA -0.226 53.813 54.000 0.065 0.000 0.973 415 D CB -0.065 40.776 40.800 0.069 0.000 1.025 415 D HN 0.027 nan 8.370 nan 0.000 0.519 416 I N 1.844 122.442 120.570 0.048 0.000 2.394 416 I HA -0.183 3.987 4.170 0.000 0.000 0.251 416 I C 2.415 178.526 176.117 -0.010 0.000 1.136 416 I CA 0.651 61.955 61.300 0.007 0.000 1.425 416 I CB 0.041 38.041 38.000 -0.000 0.000 1.079 416 I HN 0.265 nan 8.210 nan 0.000 0.425 417 K N 0.746 121.148 120.400 0.004 0.000 2.009 417 K HA -0.208 4.112 4.320 0.000 0.000 0.210 417 K C 2.056 178.674 176.600 0.031 0.000 1.049 417 K CA 2.148 58.442 56.287 0.011 0.000 0.929 417 K CB -0.140 32.366 32.500 0.010 0.000 0.714 417 K HN 0.197 nan 8.250 nan 0.000 0.440 418 T N 2.645 117.220 114.554 0.034 0.000 2.821 418 T HA -0.111 4.239 4.350 0.000 0.000 0.267 418 T C 1.567 176.252 174.700 -0.025 0.000 1.046 418 T CA 0.921 63.042 62.100 0.035 0.000 1.139 418 T CB -0.172 68.748 68.868 0.086 0.000 0.871 418 T HN 0.184 nan 8.240 nan 0.000 0.454 419 L N 0.535 121.773 121.223 0.026 0.000 1.990 419 L HA -0.152 4.188 4.340 0.000 0.000 0.213 419 L C 2.125 178.970 176.870 -0.042 0.000 1.072 419 L CA 2.156 57.020 54.840 0.039 0.000 0.755 419 L CB -1.272 40.776 42.059 -0.018 0.000 0.889 419 L HN 0.304 nan 8.230 nan 0.000 0.432 420 Y N 1.116 121.314 120.300 -0.171 0.000 2.242 420 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 420 Y C 2.607 178.397 175.900 -0.183 0.000 1.137 420 Y CA 2.001 59.978 58.100 -0.205 0.000 1.181 420 Y CB -0.055 38.281 38.460 -0.207 0.000 0.989 420 Y HN 0.383 nan 8.280 nan 0.000 0.527 421 E N -0.782 119.355 120.200 -0.104 0.000 2.085 421 E HA -0.203 4.147 4.350 0.000 0.000 0.194 421 E C 2.396 178.776 176.600 -0.366 0.000 0.994 421 E CA 1.098 57.398 56.400 -0.167 0.000 0.801 421 E CB -0.553 29.117 29.700 -0.050 0.000 0.743 421 E HN 0.616 nan 8.360 nan 0.000 0.453 422 G N 0.983 109.362 108.800 -0.701 0.000 2.408 422 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 422 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 422 G C 1.567 176.221 174.900 -0.409 0.000 1.150 422 G CA 0.330 44.660 45.100 -1.284 0.000 0.776 422 G HN 0.066 nan 8.290 nan 0.000 0.542 423 L N 0.425 121.509 121.223 -0.231 0.000 1.994 423 L HA -0.074 4.266 4.340 0.000 0.000 0.208 423 L C 2.797 179.464 176.870 -0.339 0.000 1.071 423 L CA 0.605 55.282 54.840 -0.270 0.000 0.745 423 L CB -0.325 41.453 42.059 -0.469 0.000 0.892 423 L HN 0.105 nan 8.230 nan 0.000 0.431 424 I N -0.677 119.623 120.570 -0.451 0.000 2.286 424 I HA -0.338 3.832 4.170 0.000 0.000 0.248 424 I C 2.556 178.561 176.117 -0.186 0.000 1.115 424 I CA 1.599 62.713 61.300 -0.310 0.000 1.392 424 I CB -1.583 36.238 38.000 -0.298 0.000 1.065 424 I HN 0.456 nan 8.210 nan 0.000 0.418 425 H N 1.381 120.287 119.070 -0.274 0.000 2.352 425 H HA -0.139 4.417 4.556 0.000 0.000 0.299 425 H C 2.145 177.316 175.328 -0.261 0.000 1.097 425 H CA 1.906 57.800 56.048 -0.257 0.000 1.311 425 H CB -0.044 29.571 29.762 -0.246 0.000 1.377 425 H HN 0.311 nan 8.280 nan 0.000 0.504 426 G N -0.224 108.469 108.800 -0.179 0.000 2.448 426 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 426 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 426 G C 1.876 176.640 174.900 -0.227 0.000 1.127 426 G CA 1.396 46.419 45.100 -0.128 0.000 0.766 426 G HN 0.618 nan 8.290 nan 0.000 0.552 427 T N -0.686 113.726 114.554 -0.236 0.000 3.035 427 T HA 0.021 4.371 4.350 0.000 0.000 0.268 427 T C 1.470 175.977 174.700 -0.323 0.000 1.109 427 T CA 1.490 63.465 62.100 -0.208 0.000 1.119 427 T CB -0.134 68.722 68.868 -0.021 0.000 0.900 427 T HN 0.607 nan 8.240 nan 0.000 0.503 428 E N 0.027 119.908 120.200 -0.531 0.000 2.876 428 E HA 0.322 4.672 4.350 0.000 0.000 0.208 428 E C -0.498 175.290 176.600 -1.352 0.000 0.981 428 E CA -0.770 55.073 56.400 -0.927 0.000 1.174 428 E CB 0.302 29.729 29.700 -0.455 0.000 1.047 428 E HN 0.279 nan 8.360 nan 0.000 0.477 429 N N 0.819 118.931 118.700 -0.980 0.000 2.329 429 N HA 0.348 5.088 4.740 0.000 0.000 0.282 429 N C -1.900 173.588 175.510 -0.036 0.000 1.198 429 N CA -0.587 52.151 53.050 -0.519 0.000 0.790 429 N CB 3.054 41.217 38.487 -0.540 0.000 1.579 429 N HN 0.014 nan 8.380 nan 0.000 0.475 430 V N 1.082 121.104 119.914 0.181 0.000 2.656 430 V HA 0.288 4.408 4.120 0.000 0.000 0.307 430 V C -0.546 175.558 176.094 0.017 0.000 1.051 430 V CA -0.538 61.854 62.300 0.153 0.000 0.893 430 V CB 1.424 33.353 31.823 0.177 0.000 0.999 430 V HN 0.827 nan 8.190 nan 0.000 0.426 431 H N 8.737 127.501 119.070 -0.510 0.000 3.034 431 H HA 0.216 4.772 4.556 0.000 0.000 0.324 431 H C -1.623 173.592 175.328 -0.189 0.000 1.015 431 H CA -0.186 55.487 56.048 -0.625 0.000 1.429 431 H CB 1.499 30.772 29.762 -0.816 0.000 1.429 431 H HN 0.533 nan 8.280 nan 0.000 0.585 432 P HA -0.072 nan 4.420 nan 0.000 0.229 432 P C 0.075 177.408 177.300 0.055 0.000 1.160 432 P CA 1.039 64.095 63.100 -0.073 0.000 0.777 432 P CB 0.470 32.107 31.700 -0.104 0.000 0.814 433 E N -1.453 118.909 120.200 0.270 0.000 2.514 433 E HA 0.137 4.487 4.350 0.000 0.000 0.215 433 E C -0.178 176.516 176.600 0.157 0.000 0.946 433 E CA 0.118 56.653 56.400 0.225 0.000 1.038 433 E CB 0.778 30.610 29.700 0.220 0.000 1.069 433 E HN -0.065 nan 8.360 nan 0.000 0.503 434 V N 2.135 122.148 119.914 0.164 0.000 2.385 434 V HA 0.076 4.196 4.120 0.000 0.000 0.277 434 V C 0.862 176.934 176.094 -0.037 0.000 1.012 434 V CA -0.167 62.094 62.300 -0.065 0.000 0.832 434 V CB 1.368 33.002 31.823 -0.314 0.000 1.028 434 V HN 0.246 nan 8.190 nan 0.000 0.436 435 S N 2.105 117.809 115.700 0.006 0.000 2.474 435 S HA -0.106 4.364 4.470 0.000 0.000 0.235 435 S C 1.677 176.300 174.600 0.039 0.000 0.997 435 S CA 1.084 59.302 58.200 0.030 0.000 0.949 435 S CB -0.133 63.091 63.200 0.040 0.000 0.766 435 S HN 0.902 nan 8.310 nan 0.000 0.517 436 S N 0.023 115.739 115.700 0.026 0.000 2.575 436 S HA 0.191 4.661 4.470 0.000 0.000 0.215 436 S C 0.359 174.996 174.600 0.061 0.000 0.966 436 S CA -0.413 57.829 58.200 0.071 0.000 0.911 436 S CB -0.342 62.915 63.200 0.095 0.000 0.780 436 S HN 0.376 nan 8.310 nan 0.000 0.514 437 T N 2.468 116.990 114.554 -0.053 0.000 2.794 437 T HA 0.664 5.014 4.350 0.000 0.000 0.280 437 T C 0.671 175.285 174.700 -0.143 0.000 0.987 437 T CA 0.265 62.271 62.100 -0.155 0.000 0.993 437 T CB 0.955 69.520 68.868 -0.505 0.000 0.939 437 T HN 0.778 nan 8.240 nan 0.000 0.449 438 G N 3.077 111.923 108.800 0.077 0.000 2.642 438 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 438 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 438 G C -0.713 174.253 174.900 0.110 0.000 1.338 438 G CA -0.778 44.448 45.100 0.211 0.000 0.883 438 G HN 0.777 nan 8.290 nan 0.000 0.570 439 R N -0.294 120.242 120.500 0.059 0.000 2.287 439 R HA 0.404 4.744 4.340 0.000 0.000 0.316 439 R C 0.034 176.476 176.300 0.236 0.000 1.050 439 R CA -0.822 55.298 56.100 0.034 0.000 0.983 439 R CB 1.027 31.125 30.300 -0.336 0.000 1.140 439 R HN 0.514 nan 8.270 nan 0.000 0.528 440 L N 1.911 123.299 121.223 0.276 0.000 2.540 440 L HA 0.115 4.455 4.340 0.000 0.000 0.276 440 L C 1.207 178.258 176.870 0.302 0.000 1.212 440 L CA 1.710 56.700 54.840 0.250 0.000 0.893 440 L CB 0.576 42.740 42.059 0.175 0.000 1.138 440 L HN 0.920 nan 8.230 nan 0.000 0.491 441 G N 3.352 112.286 108.800 0.223 0.000 2.143 441 G HA2 -0.402 3.558 3.960 0.000 0.000 0.249 441 G HA3 -0.402 3.558 3.960 0.000 0.000 0.249 441 G C 0.602 175.636 174.900 0.224 0.000 0.981 441 G CA 0.823 46.073 45.100 0.249 0.000 0.665 441 G HN 1.109 nan 8.290 nan 0.000 0.528 442 Y N 0.292 120.676 120.300 0.141 0.000 2.207 442 Y HA 0.077 4.627 4.550 0.000 0.000 0.287 442 Y C 2.183 178.141 175.900 0.097 0.000 1.156 442 Y CA 1.880 60.028 58.100 0.078 0.000 1.182 442 Y CB -0.492 37.941 38.460 -0.045 0.000 0.979 442 Y HN 0.354 nan 8.280 nan 0.000 0.521 443 E N 0.305 120.047 120.200 -0.762 0.000 2.077 443 E HA -0.173 4.177 4.350 0.000 0.000 0.193 443 E C 1.781 178.205 176.600 -0.294 0.000 0.989 443 E CA 1.933 57.998 56.400 -0.558 0.000 0.800 443 E CB -0.699 28.539 29.700 -0.770 0.000 0.746 443 E HN 0.655 nan 8.360 nan 0.000 0.452 444 Y N -0.812 119.402 120.300 -0.144 0.000 2.163 444 Y HA -0.208 4.343 4.550 0.000 0.000 0.288 444 Y C 2.286 178.139 175.900 -0.079 0.000 1.136 444 Y CA 1.448 59.470 58.100 -0.129 0.000 1.147 444 Y CB -0.703 37.676 38.460 -0.135 0.000 0.987 444 Y HN 0.135 nan 8.280 nan 0.000 0.509 445 Y N 1.017 121.373 120.300 0.093 0.000 2.181 445 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 445 Y C 1.907 177.844 175.900 0.062 0.000 1.146 445 Y CA 1.928 60.093 58.100 0.108 0.000 1.164 445 Y CB -0.729 37.882 38.460 0.252 0.000 0.982 445 Y HN 0.158 nan 8.280 nan 0.000 0.515 446 N N -0.190 118.617 118.700 0.178 0.000 2.223 446 N HA -0.179 4.561 4.740 0.000 0.000 0.185 446 N C 1.837 177.310 175.510 -0.063 0.000 1.016 446 N CA 1.107 54.185 53.050 0.046 0.000 0.863 446 N CB -0.125 38.435 38.487 0.122 0.000 0.983 446 N HN 0.347 nan 8.380 nan 0.000 0.429 447 K N 1.060 121.418 120.400 -0.070 0.000 2.128 447 K HA 0.062 4.382 4.320 0.000 0.000 0.202 447 K C 1.633 178.167 176.600 -0.111 0.000 1.050 447 K CA 0.487 56.719 56.287 -0.091 0.000 0.966 447 K CB 0.267 32.705 32.500 -0.103 0.000 0.759 447 K HN 0.099 nan 8.250 nan 0.000 0.454 448 L N -0.839 120.290 121.223 -0.157 0.000 2.463 448 L HA 0.240 4.580 4.340 0.000 0.000 0.219 448 L C 1.156 177.942 176.870 -0.139 0.000 1.088 448 L CA 0.567 55.280 54.840 -0.213 0.000 0.849 448 L CB 0.472 42.230 42.059 -0.501 0.000 1.012 448 L HN 0.560 nan 8.230 nan 0.000 0.468 449 G N 0.196 108.871 108.800 -0.210 0.000 2.157 449 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 449 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 449 G C -0.051 174.855 174.900 0.009 0.000 0.979 449 G CA 0.268 45.246 45.100 -0.203 0.000 0.650 449 G HN 0.449 nan 8.290 nan 0.000 0.529 450 Y N -2.961 117.312 120.300 -0.045 0.000 2.641 450 Y HA 0.620 5.170 4.550 0.000 0.000 0.333 450 Y C -0.447 175.584 175.900 0.219 0.000 1.174 450 Y CA -1.739 56.453 58.100 0.153 0.000 1.057 450 Y CB 0.706 39.205 38.460 0.064 0.000 1.322 450 Y HN 0.422 nan 8.280 nan 0.000 0.457 451 V N 3.402 123.498 119.914 0.304 0.000 2.455 451 V HA 0.371 4.491 4.120 0.000 0.000 0.273 451 V C -2.179 173.958 176.094 0.071 0.000 1.045 451 V CA -1.629 60.739 62.300 0.113 0.000 0.976 451 V CB 0.689 32.578 31.823 0.111 0.000 0.993 451 V HN 0.609 nan 8.190 nan 0.000 0.475 452 P HA 0.079 nan 4.420 nan 0.000 0.272 452 P C 0.059 177.347 177.300 -0.019 0.000 1.230 452 P CA -0.096 62.993 63.100 -0.018 0.000 0.788 452 P CB 0.498 32.045 31.700 -0.255 0.000 0.949 453 Y N 1.643 121.907 120.300 -0.061 0.000 2.544 453 Y HA -0.029 4.521 4.550 0.000 0.000 0.286 453 Y C 0.616 176.458 175.900 -0.097 0.000 1.141 453 Y CA 0.959 59.004 58.100 -0.092 0.000 1.299 453 Y CB 0.115 38.532 38.460 -0.072 0.000 1.030 453 Y HN 0.252 nan 8.280 nan 0.000 0.543 454 D N -0.127 120.233 120.400 -0.066 0.000 2.804 454 D HA 0.069 4.709 4.640 0.000 0.000 0.308 454 D C 0.068 176.281 176.300 -0.146 0.000 1.371 454 D CA 0.235 54.175 54.000 -0.100 0.000 0.823 454 D CB -0.389 40.428 40.800 0.028 0.000 1.126 454 D HN 0.184 nan 8.370 nan 0.000 0.467 455 V N -2.823 116.954 119.914 -0.229 0.000 2.988 455 V HA 0.449 4.569 4.120 0.000 0.000 0.356 455 V C 0.274 176.274 176.094 -0.157 0.000 1.380 455 V CA -0.859 61.299 62.300 -0.237 0.000 1.184 455 V CB -0.252 31.234 31.823 -0.562 0.000 1.204 455 V HN 0.043 nan 8.190 nan 0.000 0.530 456 K N 0.358 120.671 120.400 -0.145 0.000 3.160 456 K HA -0.149 4.171 4.320 0.000 0.000 0.280 456 K C -0.320 176.227 176.600 -0.089 0.000 1.154 456 K CA 1.210 57.437 56.287 -0.100 0.000 0.822 456 K CB -2.052 30.418 32.500 -0.050 0.000 1.239 456 K HN 0.794 nan 8.250 nan 0.000 0.489 457 I N 1.454 121.946 120.570 -0.130 0.000 2.428 457 I HA 0.175 4.345 4.170 0.000 0.000 0.279 457 I C 0.274 176.311 176.117 -0.132 0.000 1.040 457 I CA -0.922 60.321 61.300 -0.094 0.000 1.171 457 I CB 1.002 38.960 38.000 -0.069 0.000 1.312 457 I HN 0.059 nan 8.210 nan 0.000 0.470 458 N N 4.366 123.003 118.700 -0.105 0.000 2.371 458 N HA 0.052 4.792 4.740 0.000 0.000 0.243 458 N C 0.446 175.872 175.510 -0.141 0.000 1.287 458 N CA 0.123 53.096 53.050 -0.130 0.000 0.911 458 N CB 0.350 38.816 38.487 -0.035 0.000 1.142 458 N HN 0.422 nan 8.380 nan 0.000 0.451 459 E N -1.039 119.042 120.200 -0.198 0.000 2.586 459 E HA -0.236 4.114 4.350 0.000 0.000 0.259 459 E C 0.633 177.096 176.600 -0.227 0.000 1.107 459 E CA 0.701 56.976 56.400 -0.208 0.000 0.754 459 E CB -1.813 27.808 29.700 -0.131 0.000 1.335 459 E HN 0.660 nan 8.360 nan 0.000 0.411 460 N N -0.328 118.236 118.700 -0.226 0.000 2.188 460 N HA -0.174 4.566 4.740 0.000 0.000 0.184 460 N C 1.772 177.188 175.510 -0.158 0.000 1.018 460 N CA 1.422 54.376 53.050 -0.161 0.000 0.858 460 N CB -0.178 38.239 38.487 -0.117 0.000 0.989 460 N HN 0.311 nan 8.380 nan 0.000 0.426 461 A N 1.444 124.098 122.820 -0.276 0.000 1.897 461 A HA 0.265 4.585 4.320 0.000 0.000 0.215 461 A C 2.559 180.026 177.584 -0.195 0.000 1.181 461 A CA 1.408 53.294 52.037 -0.252 0.000 0.620 461 A CB -0.787 17.883 19.000 -0.550 0.000 0.821 461 A HN 0.420 nan 8.150 nan 0.000 0.443 462 A N 0.178 122.785 122.820 -0.354 0.000 1.908 462 A HA -0.206 4.114 4.320 0.000 0.000 0.218 462 A C 2.242 179.732 177.584 -0.157 0.000 1.181 462 A CA 1.711 53.473 52.037 -0.460 0.000 0.627 462 A CB -0.481 18.172 19.000 -0.577 0.000 0.818 462 A HN 0.554 nan 8.150 nan 0.000 0.445 463 R N -1.100 119.252 120.500 -0.246 0.000 2.081 463 R HA -0.075 4.265 4.340 0.000 0.000 0.235 463 R C 2.313 178.209 176.300 -0.673 0.000 1.131 463 R CA 1.776 57.555 56.100 -0.536 0.000 0.960 463 R CB -0.752 29.186 30.300 -0.603 0.000 0.856 463 R HN 0.529 nan 8.270 nan 0.000 0.436 464 T N 1.585 116.006 114.554 -0.221 0.000 2.708 464 T HA -0.108 4.242 4.350 0.000 0.000 0.266 464 T C 1.875 176.740 174.700 0.275 0.000 1.037 464 T CA 1.177 63.359 62.100 0.136 0.000 1.146 464 T CB -0.170 68.864 68.868 0.277 0.000 0.865 464 T HN 0.106 nan 8.240 nan 0.000 0.435 465 L N 0.557 121.927 121.223 0.245 0.000 2.017 465 L HA -0.084 4.256 4.340 0.000 0.000 0.208 465 L C 2.764 179.889 176.870 0.424 0.000 1.073 465 L CA 1.455 56.518 54.840 0.372 0.000 0.745 465 L CB -0.527 41.763 42.059 0.385 0.000 0.894 465 L HN 0.305 nan 8.230 nan 0.000 0.432 466 E N -0.881 119.538 120.200 0.366 0.000 2.072 466 E HA -0.203 4.147 4.350 0.000 0.000 0.191 466 E C 2.220 179.050 176.600 0.383 0.000 0.985 466 E CA 0.961 57.612 56.400 0.419 0.000 0.801 466 E CB -0.112 29.836 29.700 0.413 0.000 0.750 466 E HN 0.387 nan 8.360 nan 0.000 0.452 467 Y N 0.813 121.199 120.300 0.144 0.000 2.151 467 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 467 Y C 2.424 178.418 175.900 0.157 0.000 1.166 467 Y CA 0.839 58.927 58.100 -0.020 0.000 1.163 467 Y CB -1.157 37.017 38.460 -0.478 0.000 0.974 467 Y HN 0.051 nan 8.280 nan 0.000 0.511 468 A N -0.736 122.395 122.820 0.518 0.000 1.898 468 A HA -0.236 4.084 4.320 0.000 0.000 0.216 468 A C 2.171 179.929 177.584 0.291 0.000 1.181 468 A CA 1.514 53.869 52.037 0.530 0.000 0.620 468 A CB -1.397 17.989 19.000 0.642 0.000 0.819 468 A HN 0.500 nan 8.150 nan 0.000 0.442 469 Y N 1.585 121.973 120.300 0.146 0.000 2.181 469 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 469 Y C 1.743 177.615 175.900 -0.047 0.000 1.146 469 Y CA 1.892 59.900 58.100 -0.154 0.000 1.164 469 Y CB -0.388 38.185 38.460 0.189 0.000 0.982 469 Y HN 0.362 nan 8.280 nan 0.000 0.515 470 D N 0.269 120.539 120.400 -0.216 0.000 2.149 470 D HA -0.190 4.450 4.640 0.000 0.000 0.198 470 D C 1.694 177.846 176.300 -0.247 0.000 0.990 470 D CA 1.691 55.479 54.000 -0.353 0.000 0.839 470 D CB -0.356 40.358 40.800 -0.144 0.000 0.948 470 D HN 0.477 nan 8.370 nan 0.000 0.460 471 D N -0.452 119.933 120.400 -0.024 0.000 2.144 471 D HA -0.121 4.519 4.640 0.000 0.000 0.200 471 D C 1.861 178.183 176.300 0.037 0.000 0.978 471 D CA 0.361 54.426 54.000 0.107 0.000 0.833 471 D CB -0.418 40.602 40.800 0.367 0.000 0.961 471 D HN 0.350 nan 8.370 nan 0.000 0.470 472 W N 1.343 122.492 121.300 -0.251 0.000 2.363 472 W HA -0.250 4.410 4.660 0.000 0.000 0.296 472 W C 2.158 178.524 176.519 -0.256 0.000 1.212 472 W CA 1.019 58.165 57.345 -0.331 0.000 1.260 472 W CB -0.347 28.775 29.460 -0.564 0.000 1.131 472 W HN -0.047 nan 8.180 nan 0.000 0.530 473 C N 0.290 119.365 119.300 -0.375 0.000 2.432 473 C HA -0.182 4.278 4.460 0.000 0.000 0.277 473 C C 2.689 177.338 174.990 -0.568 0.000 1.249 473 C CA 1.266 59.933 59.018 -0.584 0.000 1.725 473 C CB -1.463 25.958 27.740 -0.531 0.000 2.028 473 C HN 0.356 nan 8.230 nan 0.000 0.477 474 I N 0.033 120.306 120.570 -0.496 0.000 2.208 474 I HA -0.273 3.897 4.170 0.000 0.000 0.245 474 I C 2.477 178.313 176.117 -0.468 0.000 1.097 474 I CA 1.977 62.931 61.300 -0.576 0.000 1.363 474 I CB -0.655 36.796 38.000 -0.916 0.000 1.051 474 I HN 0.434 nan 8.210 nan 0.000 0.413 475 Y N 2.012 122.040 120.300 -0.455 0.000 2.114 475 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 475 Y C 2.749 178.413 175.900 -0.393 0.000 1.165 475 Y CA 1.578 59.505 58.100 -0.290 0.000 1.148 475 Y CB -0.197 38.105 38.460 -0.262 0.000 0.972 475 Y HN -0.040 nan 8.280 nan 0.000 0.504 476 R N 0.048 120.099 120.500 -0.748 0.000 2.083 476 R HA -0.183 4.157 4.340 0.000 0.000 0.237 476 R C 2.243 178.200 176.300 -0.573 0.000 1.137 476 R CA 1.646 57.268 56.100 -0.797 0.000 0.951 476 R CB -1.135 28.617 30.300 -0.914 0.000 0.851 476 R HN 0.445 nan 8.270 nan 0.000 0.434 477 L N 0.701 121.633 121.223 -0.486 0.000 2.072 477 L HA -0.001 4.339 4.340 0.000 0.000 0.205 477 L C 2.296 178.945 176.870 -0.368 0.000 1.079 477 L CA 1.800 56.400 54.840 -0.399 0.000 0.752 477 L CB -0.703 41.137 42.059 -0.366 0.000 0.906 477 L HN 0.125 nan 8.230 nan 0.000 0.436 478 A N -0.533 122.105 122.820 -0.303 0.000 1.908 478 A HA -0.304 4.016 4.320 0.000 0.000 0.218 478 A C 2.458 179.849 177.584 -0.321 0.000 1.181 478 A CA 2.187 54.056 52.037 -0.279 0.000 0.627 478 A CB -0.637 18.322 19.000 -0.067 0.000 0.818 478 A HN 0.481 nan 8.150 nan 0.000 0.445 479 K N -0.545 119.615 120.400 -0.400 0.000 2.057 479 K HA -0.218 4.102 4.320 0.000 0.000 0.207 479 K C 2.097 178.537 176.600 -0.267 0.000 1.049 479 K CA 1.741 57.815 56.287 -0.356 0.000 0.931 479 K CB -0.114 32.063 32.500 -0.538 0.000 0.714 479 K HN 0.504 nan 8.250 nan 0.000 0.440 480 E N 0.387 120.417 120.200 -0.284 0.000 2.110 480 E HA -0.162 4.188 4.350 0.000 0.000 0.193 480 E C 1.431 177.919 176.600 -0.187 0.000 0.988 480 E CA 1.075 57.356 56.400 -0.197 0.000 0.804 480 E CB -0.090 29.506 29.700 -0.174 0.000 0.745 480 E HN 0.161 nan 8.360 nan 0.000 0.458 481 L N 0.590 121.649 121.223 -0.274 0.000 2.599 481 L HA 0.190 4.530 4.340 0.000 0.000 0.230 481 L C 0.627 177.353 176.870 -0.240 0.000 1.141 481 L CA 0.732 55.400 54.840 -0.287 0.000 0.877 481 L CB -0.797 40.989 42.059 -0.455 0.000 1.009 481 L HN 0.179 nan 8.230 nan 0.000 0.447 482 K N -0.268 120.008 120.400 -0.206 0.000 3.117 482 K HA -0.191 4.129 4.320 0.000 0.000 0.269 482 K C 0.118 176.625 176.600 -0.155 0.000 1.098 482 K CA 0.256 56.453 56.287 -0.151 0.000 0.785 482 K CB -0.588 31.846 32.500 -0.110 0.000 1.242 482 K HN 0.090 nan 8.250 nan 0.000 0.491 483 R N -0.188 120.188 120.500 -0.206 0.000 2.863 483 R HA 0.136 4.476 4.340 0.000 0.000 0.273 483 R C -2.017 174.235 176.300 -0.081 0.000 1.057 483 R CA -1.420 54.572 56.100 -0.179 0.000 1.191 483 R CB -0.574 29.591 30.300 -0.225 0.000 1.104 483 R HN 0.029 nan 8.270 nan 0.000 0.519 484 P HA 0.002 nan 4.420 nan 0.000 0.267 484 P C 0.508 177.817 177.300 0.014 0.000 1.200 484 P CA -0.005 63.089 63.100 -0.010 0.000 0.772 484 P CB 0.471 32.175 31.700 0.005 0.000 0.855 485 K N 1.891 122.301 120.400 0.017 0.000 2.160 485 K HA -0.215 4.105 4.320 0.000 0.000 0.206 485 K C 1.864 178.497 176.600 0.056 0.000 1.047 485 K CA 1.845 58.155 56.287 0.037 0.000 0.930 485 K CB -0.639 31.879 32.500 0.030 0.000 0.720 485 K HN 0.562 nan 8.250 nan 0.000 0.450 486 K N 0.730 121.155 120.400 0.042 0.000 2.097 486 K HA -0.130 4.190 4.320 0.000 0.000 0.205 486 K C 2.108 178.739 176.600 0.053 0.000 1.050 486 K CA 1.728 58.038 56.287 0.037 0.000 0.938 486 K CB -0.018 32.494 32.500 0.020 0.000 0.718 486 K HN 0.401 nan 8.250 nan 0.000 0.442 487 E N 0.341 120.595 120.200 0.089 0.000 2.107 487 E HA -0.138 4.213 4.350 0.000 0.000 0.191 487 E C 2.014 178.776 176.600 0.269 0.000 0.982 487 E CA 1.072 57.576 56.400 0.173 0.000 0.809 487 E CB -0.011 29.834 29.700 0.242 0.000 0.756 487 E HN 0.323 nan 8.360 nan 0.000 0.459 488 I N 0.902 121.595 120.570 0.206 0.000 2.226 488 I HA -0.262 3.908 4.170 0.000 0.000 0.245 488 I C 2.358 178.675 176.117 0.334 0.000 1.100 488 I CA 0.837 62.293 61.300 0.259 0.000 1.374 488 I CB -0.140 37.940 38.000 0.134 0.000 1.057 488 I HN 0.000 nan 8.210 nan 0.000 0.413 489 S N 0.760 116.582 115.700 0.203 0.000 2.368 489 S HA -0.172 4.298 4.470 0.000 0.000 0.225 489 S C 1.903 176.563 174.600 0.100 0.000 1.030 489 S CA 1.173 59.467 58.200 0.157 0.000 0.999 489 S CB -0.397 62.855 63.200 0.087 0.000 0.844 489 S HN 0.293 nan 8.310 nan 0.000 0.459 490 L N 0.943 122.173 121.223 0.011 0.000 2.012 490 L HA -0.038 4.303 4.340 0.000 0.000 0.210 490 L C 1.766 178.512 176.870 -0.207 0.000 1.073 490 L CA 1.879 56.616 54.840 -0.170 0.000 0.748 490 L CB -0.785 41.054 42.059 -0.367 0.000 0.891 490 L HN 0.226 nan 8.230 nan 0.000 0.431 491 F N -0.471 119.558 119.950 0.132 0.000 2.259 491 F HA 0.021 4.548 4.527 0.000 0.000 0.298 491 F C 2.457 178.337 175.800 0.133 0.000 1.088 491 F CA 0.900 58.981 58.000 0.134 0.000 1.358 491 F CB -1.164 37.910 39.000 0.124 0.000 1.040 491 F HN 0.167 nan 8.300 nan 0.000 0.505 492 A N 0.017 123.015 122.820 0.296 0.000 1.933 492 A HA -0.241 4.079 4.320 0.000 0.000 0.218 492 A C 2.171 179.905 177.584 0.250 0.000 1.175 492 A CA 1.962 54.103 52.037 0.174 0.000 0.628 492 A CB -0.622 18.500 19.000 0.203 0.000 0.814 492 A HN 0.274 nan 8.150 nan 0.000 0.444 493 K N -0.074 120.415 120.400 0.148 0.000 2.025 493 K HA -0.074 4.246 4.320 0.000 0.000 0.207 493 K C 2.163 178.826 176.600 0.106 0.000 1.049 493 K CA 1.602 57.945 56.287 0.093 0.000 0.933 493 K CB -0.262 32.248 32.500 0.018 0.000 0.714 493 K HN 0.423 nan 8.250 nan 0.000 0.438 494 R N 0.512 121.071 120.500 0.098 0.000 2.096 494 R HA 0.019 4.359 4.340 0.000 0.000 0.235 494 R C 1.076 177.542 176.300 0.276 0.000 1.127 494 R CA 0.655 56.835 56.100 0.133 0.000 0.968 494 R CB -0.546 29.851 30.300 0.161 0.000 0.861 494 R HN 0.259 nan 8.270 nan 0.000 0.440 498 Y N 1.679 122.122 120.300 0.240 0.000 2.315 498 Y HA 0.073 4.623 4.550 0.000 0.000 0.288 498 Y C 1.729 177.711 175.900 0.136 0.000 1.154 498 Y CA 1.273 59.494 58.100 0.201 0.000 1.229 498 Y CB -0.461 38.108 38.460 0.183 0.000 0.980 498 Y HN -0.134 nan 8.280 nan 0.000 0.540 499 K N 0.557 120.655 120.400 -0.505 0.000 2.211 499 K HA -0.150 4.170 4.320 0.000 0.000 0.204 499 K C 1.360 177.942 176.600 -0.030 0.000 1.047 499 K CA 1.308 57.425 56.287 -0.283 0.000 0.935 499 K CB -0.287 31.970 32.500 -0.404 0.000 0.728 499 K HN 0.432 nan 8.250 nan 0.000 0.452 500 N N 0.762 119.443 118.700 -0.031 0.000 2.453 500 N HA -0.075 4.665 4.740 0.000 0.000 0.183 500 N C 1.201 176.651 175.510 -0.101 0.000 1.041 500 N CA 0.858 53.864 53.050 -0.074 0.000 0.900 500 N CB 0.168 38.636 38.487 -0.032 0.000 0.961 500 N HN 0.223 nan 8.380 nan 0.000 0.443 501 L N -0.582 120.693 121.223 0.086 0.000 2.728 501 L HA 0.259 4.599 4.340 0.000 0.000 0.238 501 L C -0.088 176.921 176.870 0.233 0.000 1.143 501 L CA -0.355 54.589 54.840 0.173 0.000 0.937 501 L CB 0.056 42.195 42.059 0.133 0.000 1.225 501 L HN -0.059 nan 8.230 nan 0.000 0.507 502 F N 2.005 122.008 119.950 0.087 0.000 2.444 502 F HA 0.182 4.709 4.527 0.000 0.000 0.360 502 F C 0.451 176.133 175.800 -0.196 0.000 1.106 502 F CA -0.921 57.041 58.000 -0.063 0.000 1.170 502 F CB 0.529 39.515 39.000 -0.024 0.000 1.113 502 F HN -0.080 nan 8.300 nan 0.000 0.521 503 D N 5.762 125.447 120.400 -1.193 0.000 2.380 503 D HA 0.209 4.849 4.640 0.000 0.000 0.230 503 D C 1.035 176.707 176.300 -1.046 0.000 1.154 503 D CA 0.146 53.405 54.000 -1.235 0.000 0.859 503 D CB 1.361 41.283 40.800 -1.463 0.000 1.045 503 D HN 0.703 nan 8.370 nan 0.000 0.495 504 K N 2.800 122.871 120.400 -0.548 0.000 2.152 504 K HA -0.177 4.143 4.320 0.000 0.000 0.206 504 K C 1.963 178.424 176.600 -0.231 0.000 1.048 504 K CA 2.234 58.374 56.287 -0.245 0.000 0.933 504 K CB -1.377 31.113 32.500 -0.016 0.000 0.721 504 K HN 0.642 nan 8.250 nan 0.000 0.447 505 E N 0.708 120.751 120.200 -0.261 0.000 2.072 505 E HA -0.109 4.241 4.350 0.000 0.000 0.190 505 E C 2.183 178.673 176.600 -0.184 0.000 0.982 505 E CA 1.942 58.237 56.400 -0.175 0.000 0.803 505 E CB -0.665 28.948 29.700 -0.145 0.000 0.755 505 E HN 0.943 nan 8.360 nan 0.000 0.453 506 S N -1.010 114.515 115.700 -0.293 0.000 2.503 506 S HA 0.127 4.597 4.470 0.000 0.000 0.217 506 S C 1.079 175.487 174.600 -0.321 0.000 0.999 506 S CA 0.703 58.763 58.200 -0.233 0.000 0.914 506 S CB 0.088 63.198 63.200 -0.149 0.000 0.782 506 S HN 0.509 nan 8.310 nan 0.000 0.520 507 K N 0.475 120.584 120.400 -0.485 0.000 3.160 507 K HA -0.127 4.194 4.320 0.000 0.000 0.280 507 K C -0.533 175.727 176.600 -0.567 0.000 1.154 507 K CA 0.710 56.715 56.287 -0.471 0.000 0.822 507 K CB -2.140 30.323 32.500 -0.062 0.000 1.239 507 K HN 0.480 nan 8.250 nan 0.000 0.489 511 G N 2.750 111.416 108.800 -0.223 0.000 2.391 511 G HA2 0.137 4.097 3.960 0.000 0.000 0.234 511 G HA3 0.137 4.097 3.960 0.000 0.000 0.234 511 G C -0.655 174.205 174.900 -0.068 0.000 1.284 511 G CA -0.121 44.895 45.100 -0.140 0.000 0.873 511 G HN 0.568 nan 8.290 nan 0.000 0.549 512 R N 1.562 122.054 120.500 -0.013 0.000 2.513 512 R HA 0.200 4.540 4.340 0.000 0.000 0.301 512 R C -0.253 176.087 176.300 0.067 0.000 0.968 512 R CA -0.849 55.154 56.100 -0.162 0.000 0.872 512 R CB 0.782 30.673 30.300 -0.681 0.000 1.177 512 R HN 0.577 nan 8.270 nan 0.000 0.444 513 N N 1.986 120.694 118.700 0.013 0.000 2.415 513 N HA -0.079 4.661 4.740 0.000 0.000 0.248 513 N C 0.678 176.260 175.510 0.119 0.000 1.271 513 N CA 0.096 53.194 53.050 0.080 0.000 0.913 513 N CB 0.881 39.386 38.487 0.029 0.000 1.129 513 N HN 0.720 nan 8.380 nan 0.000 0.444 514 E N 0.516 120.745 120.200 0.048 0.000 2.130 514 E HA -0.255 4.095 4.350 0.000 0.000 0.196 514 E C 0.381 177.008 176.600 0.044 0.000 0.998 514 E CA 1.542 57.947 56.400 0.009 0.000 0.806 514 E CB 0.054 29.734 29.700 -0.033 0.000 0.738 514 E HN 0.610 nan 8.360 nan 0.000 0.459 515 D N -1.566 118.851 120.400 0.028 0.000 2.371 515 D HA -0.028 4.612 4.640 0.000 0.000 0.221 515 D C 1.296 177.598 176.300 0.002 0.000 0.986 515 D CA 1.058 55.066 54.000 0.012 0.000 0.899 515 D CB 0.135 40.934 40.800 -0.002 0.000 0.902 515 D HN 0.358 nan 8.370 nan 0.000 0.530 516 G N -0.485 108.323 108.800 0.014 0.000 2.213 516 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 516 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 516 G C 0.486 175.239 174.900 -0.246 0.000 0.992 516 G CA 0.276 45.334 45.100 -0.071 0.000 0.632 516 G HN 0.778 nan 8.290 nan 0.000 0.511 517 T N -0.435 114.014 114.554 -0.176 0.000 2.899 517 T HA 0.639 4.989 4.350 0.000 0.000 0.295 517 T C 0.314 174.849 174.700 -0.275 0.000 1.033 517 T CA -0.558 61.424 62.100 -0.197 0.000 1.084 517 T CB 1.500 70.318 68.868 -0.084 0.000 0.979 517 T HN 0.243 nan 8.240 nan 0.000 0.532 518 F N 2.259 122.098 119.950 -0.185 0.000 2.459 518 F HA 0.293 4.820 4.527 0.000 0.000 0.346 518 F C 1.094 176.742 175.800 -0.252 0.000 1.128 518 F CA -0.547 57.294 58.000 -0.264 0.000 1.268 518 F CB 0.626 39.431 39.000 -0.325 0.000 1.161 518 F HN 0.673 nan 8.300 nan 0.000 0.583 519 Q N 1.098 120.834 119.800 -0.107 0.000 2.352 519 Q HA 0.461 4.801 4.340 0.000 0.000 0.260 519 Q C -0.873 175.031 176.000 -0.161 0.000 0.976 519 Q CA -0.153 55.498 55.803 -0.255 0.000 0.881 519 Q CB 1.098 29.358 28.738 -0.796 0.000 1.235 519 Q HN 0.456 nan 8.270 nan 0.000 0.419 520 S N 2.296 117.946 115.700 -0.083 0.000 2.548 520 S HA 0.678 5.148 4.470 0.000 0.000 0.286 520 S C -2.403 172.199 174.600 0.004 0.000 1.098 520 S CA -1.212 56.977 58.200 -0.018 0.000 0.930 520 S CB 1.186 64.385 63.200 -0.001 0.000 1.070 520 S HN 0.799 nan 8.310 nan 0.000 0.480 521 P HA 0.348 nan 4.420 nan 0.000 0.275 521 P C -1.248 176.098 177.300 0.076 0.000 1.227 521 P CA -0.369 62.754 63.100 0.040 0.000 0.781 521 P CB 0.290 32.007 31.700 0.027 0.000 0.906 522 F N 1.906 121.798 119.950 -0.096 0.000 2.411 522 F HA 0.369 4.896 4.527 0.000 0.000 0.355 522 F C 0.125 175.884 175.800 -0.068 0.000 1.117 522 F CA -0.909 57.019 58.000 -0.120 0.000 1.139 522 F CB 1.039 39.935 39.000 -0.173 0.000 1.120 522 F HN 0.232 nan 8.300 nan 0.000 0.493 523 S N 8.712 124.140 115.700 -0.453 0.000 2.577 523 S HA 0.409 4.879 4.470 0.000 0.000 0.294 523 S C -1.765 172.452 174.600 -0.638 0.000 1.161 523 S CA -1.524 56.399 58.200 -0.461 0.000 1.143 523 S CB 0.687 63.805 63.200 -0.136 0.000 0.991 523 S HN 0.517 nan 8.310 nan 0.000 0.475 524 P HA -0.049 nan 4.420 nan 0.000 0.221 524 P C 0.947 178.165 177.300 -0.136 0.000 1.145 524 P CA 0.860 63.567 63.100 -0.654 0.000 0.795 524 P CB 0.066 31.446 31.700 -0.533 0.000 0.775 525 L N -1.250 119.959 121.223 -0.022 0.000 2.591 525 L HA 0.122 4.462 4.340 0.000 0.000 0.228 525 L C 1.388 178.404 176.870 0.244 0.000 1.133 525 L CA -0.046 54.872 54.840 0.130 0.000 0.880 525 L CB -0.426 41.710 42.059 0.129 0.000 1.033 525 L HN -0.099 nan 8.230 nan 0.000 0.450 526 K N 0.711 121.208 120.400 0.162 0.000 2.349 526 K HA 0.024 4.344 4.320 0.000 0.000 0.288 526 K C -0.945 175.875 176.600 0.367 0.000 1.058 526 K CA -0.540 55.912 56.287 0.273 0.000 0.953 526 K CB 0.442 33.040 32.500 0.164 0.000 0.997 526 K HN -0.097 nan 8.250 nan 0.000 0.477 527 W N 3.457 124.896 121.300 0.231 0.000 2.251 527 W HA 0.330 4.990 4.660 0.000 0.000 0.329 527 W C 1.043 177.696 176.519 0.222 0.000 1.234 527 W CA 1.245 58.767 57.345 0.296 0.000 1.228 527 W CB 0.547 30.244 29.460 0.395 0.000 1.135 527 W HN 0.994 nan 8.180 nan 0.000 0.576 528 G N 1.915 110.932 108.800 0.362 0.000 2.562 528 G HA2 -0.212 3.748 3.960 0.000 0.000 0.250 528 G HA3 -0.212 3.748 3.960 0.000 0.000 0.250 528 G C 0.333 174.981 174.900 -0.420 0.000 1.269 528 G CA 0.755 45.831 45.100 -0.040 0.000 0.919 528 G HN 0.782 nan 8.290 nan 0.000 0.574 529 D N -2.745 116.919 120.400 -1.226 0.000 4.454 529 D HA -0.148 4.492 4.640 0.000 0.000 0.140 529 D C 2.208 178.247 176.300 -0.436 0.000 0.720 529 D CA 4.022 57.505 54.000 -0.862 0.000 1.158 529 D CB -1.540 39.026 40.800 -0.391 0.000 0.598 529 D HN 1.884 nan 8.370 nan 0.000 0.553 530 A N -0.371 122.274 122.820 -0.291 0.000 1.972 530 A HA 0.162 4.482 4.320 0.000 0.000 0.219 530 A C 1.270 178.405 177.584 -0.748 0.000 1.169 530 A CA 1.773 53.506 52.037 -0.507 0.000 0.635 530 A CB -0.431 18.142 19.000 -0.712 0.000 0.810 530 A HN 0.272 nan 8.150 nan 0.000 0.446 531 F N -2.235 117.617 119.950 -0.163 0.000 2.585 531 F HA 0.633 5.160 4.527 0.000 0.000 0.350 531 F C 0.558 176.286 175.800 -0.120 0.000 1.074 531 F CA -0.594 57.279 58.000 -0.212 0.000 1.032 531 F CB 1.121 40.052 39.000 -0.116 0.000 1.330 531 F HN -0.188 nan 8.300 nan 0.000 0.495 532 T N -0.491 114.192 114.554 0.215 0.000 2.893 532 T HA 0.314 4.664 4.350 0.000 0.000 0.293 532 T C -0.730 174.190 174.700 0.367 0.000 1.027 532 T CA -0.477 61.753 62.100 0.218 0.000 0.988 532 T CB 0.862 69.766 68.868 0.060 0.000 1.043 532 T HN 0.713 nan 8.240 nan 0.000 0.461 533 E N 1.458 121.820 120.200 0.270 0.000 2.210 533 E HA -0.112 4.238 4.350 0.000 0.000 0.201 533 E C 0.090 176.748 176.600 0.096 0.000 1.339 533 E CA 0.924 57.472 56.400 0.247 0.000 0.699 533 E CB -1.376 28.493 29.700 0.283 0.000 1.126 533 E HN 1.273 nan 8.360 nan 0.000 0.355 534 G N 0.092 108.849 108.800 -0.072 0.000 2.369 534 G HA2 0.173 4.133 3.960 0.000 0.000 0.295 534 G HA3 0.173 4.133 3.960 0.000 0.000 0.295 534 G C -1.120 173.557 174.900 -0.371 0.000 1.298 534 G CA -0.331 44.428 45.100 -0.568 0.000 0.940 534 G HN 0.475 nan 8.290 nan 0.000 0.536 535 N N -1.786 116.582 118.700 -0.554 0.000 3.002 535 N HA 0.684 5.424 4.740 0.000 0.000 0.331 535 N C 1.310 176.341 175.510 -0.798 0.000 1.384 535 N CA 0.381 53.133 53.050 -0.496 0.000 0.780 535 N CB 1.076 39.312 38.487 -0.418 0.000 1.492 535 N HN 0.836 nan 8.380 nan 0.000 0.608 536 S N -1.387 113.831 115.700 -0.802 0.000 2.402 536 S HA -0.074 4.396 4.470 0.000 0.000 0.229 536 S C 0.948 175.146 174.600 -0.670 0.000 1.021 536 S CA 0.785 58.413 58.200 -0.953 0.000 0.974 536 S CB -0.626 62.358 63.200 -0.361 0.000 0.800 536 S HN 0.549 nan 8.310 nan 0.000 0.484 537 W N 1.010 121.996 121.300 -0.523 0.000 2.421 537 W HA -0.040 4.620 4.660 0.000 0.000 0.270 537 W C 2.173 178.554 176.519 -0.230 0.000 1.233 537 W CA 1.271 58.386 57.345 -0.384 0.000 1.226 537 W CB -0.237 28.999 29.460 -0.374 0.000 1.121 537 W HN 0.599 nan 8.180 nan 0.000 0.579 538 H N -4.197 114.838 119.070 -0.059 0.000 2.451 538 H HA 0.000 4.556 4.556 0.000 0.000 0.294 538 H C 1.243 176.518 175.328 -0.089 0.000 1.028 538 H CA 1.000 57.007 56.048 -0.069 0.000 1.349 538 H CB -0.197 29.407 29.762 -0.262 0.000 1.444 538 H HN 0.086 nan 8.280 nan 0.000 0.538 539 Y N 0.508 120.677 120.300 -0.218 0.000 2.510 539 Y HA -0.039 4.511 4.550 0.000 0.000 0.273 539 Y C 2.108 177.870 175.900 -0.230 0.000 1.119 539 Y CA 0.388 58.391 58.100 -0.162 0.000 1.286 539 Y CB 0.559 38.881 38.460 -0.229 0.000 1.061 539 Y HN 0.093 nan 8.280 nan 0.000 0.542 540 T N -0.756 113.558 114.554 -0.402 0.000 2.881 540 T HA -0.226 4.124 4.350 0.000 0.000 0.270 540 T C 0.898 175.251 174.700 -0.578 0.000 1.068 540 T CA 1.637 63.386 62.100 -0.585 0.000 1.131 540 T CB -0.407 67.875 68.868 -0.977 0.000 0.871 540 T HN 0.493 nan 8.240 nan 0.000 0.479 541 W N 1.445 122.688 121.300 -0.094 0.000 3.077 541 W HA 0.228 4.888 4.660 0.000 0.000 0.245 541 W C 1.148 177.587 176.519 -0.134 0.000 1.316 541 W CA -0.478 56.794 57.345 -0.121 0.000 1.537 541 W CB -0.307 29.014 29.460 -0.231 0.000 1.131 541 W HN -0.042 nan 8.180 nan 0.000 0.695 542 S N 1.232 116.897 115.700 -0.058 0.000 4.183 542 S HA 0.210 4.680 4.470 0.000 0.000 0.195 542 S C 0.180 174.507 174.600 -0.455 0.000 1.421 542 S CA 0.014 57.983 58.200 -0.385 0.000 0.920 542 S CB -0.386 62.832 63.200 0.030 0.000 1.525 542 S HN -0.057 nan 8.310 nan 0.000 0.447 543 V N 2.867 122.413 119.914 -0.615 0.000 2.468 543 V HA 0.217 4.337 4.120 0.000 0.000 0.256 543 V C 0.381 176.121 176.094 -0.589 0.000 0.998 543 V CA -0.454 61.494 62.300 -0.585 0.000 1.114 543 V CB -0.673 30.666 31.823 -0.807 0.000 1.378 543 V HN 0.618 nan 8.190 nan 0.000 0.573 544 F N 0.633 120.408 119.950 -0.291 0.000 2.126 544 F HA -0.187 4.340 4.527 0.000 0.000 0.299 544 F C 2.587 178.203 175.800 -0.308 0.000 1.096 544 F CA 2.048 59.816 58.000 -0.386 0.000 1.255 544 F CB -0.540 38.056 39.000 -0.673 0.000 0.997 544 F HN 0.621 nan 8.300 nan 0.000 0.479 545 H N -1.684 117.240 119.070 -0.244 0.000 2.547 545 H HA 0.073 4.629 4.556 0.000 0.000 0.272 545 H C -0.143 175.002 175.328 -0.306 0.000 0.989 545 H CA 1.233 56.953 56.048 -0.547 0.000 1.214 545 H CB -0.322 28.794 29.762 -1.077 0.000 1.389 545 H HN 0.241 nan 8.280 nan 0.000 0.577 546 D N 0.119 120.120 120.400 -0.666 0.000 2.968 546 D HA 0.225 4.865 4.640 0.000 0.000 0.301 546 D C -2.108 173.906 176.300 -0.476 0.000 1.226 546 D CA -1.848 51.859 54.000 -0.489 0.000 0.746 546 D CB 0.889 41.430 40.800 -0.431 0.000 1.278 546 D HN -0.010 nan 8.370 nan 0.000 0.544 547 P HA -0.152 nan 4.420 nan 0.000 0.217 547 P C 1.390 178.459 177.300 -0.385 0.000 1.150 547 P CA 0.975 63.779 63.100 -0.493 0.000 0.832 547 P CB 0.440 31.617 31.700 -0.870 0.000 0.787 548 Q N 0.019 119.668 119.800 -0.251 0.000 2.135 548 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 548 Q C 2.160 178.049 176.000 -0.186 0.000 0.981 548 Q CA 2.278 57.961 55.803 -0.200 0.000 0.856 548 Q CB -1.552 27.110 28.738 -0.126 0.000 0.902 548 Q HN 0.172 nan 8.270 nan 0.000 0.425 549 G N 0.434 109.138 108.800 -0.160 0.000 2.440 549 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 549 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 549 G C 1.297 176.142 174.900 -0.092 0.000 1.154 549 G CA 0.948 46.011 45.100 -0.061 0.000 0.767 549 G HN 0.408 nan 8.290 nan 0.000 0.552 550 L N 0.820 121.924 121.223 -0.198 0.000 2.056 550 L HA 0.126 4.466 4.340 0.000 0.000 0.207 550 L C 2.726 179.517 176.870 -0.133 0.000 1.078 550 L CA 1.159 55.888 54.840 -0.184 0.000 0.749 550 L CB -0.578 41.391 42.059 -0.149 0.000 0.901 550 L HN 0.272 nan 8.230 nan 0.000 0.433 551 I N -0.154 120.262 120.570 -0.256 0.000 2.113 551 I HA -0.374 3.796 4.170 0.000 0.000 0.242 551 I C 2.075 178.134 176.117 -0.096 0.000 1.064 551 I CA 1.731 62.885 61.300 -0.244 0.000 1.320 551 I CB -0.573 37.163 38.000 -0.438 0.000 1.028 551 I HN 0.301 nan 8.210 nan 0.000 0.406 552 D N 0.790 121.115 120.400 -0.124 0.000 2.117 552 D HA -0.033 4.607 4.640 0.000 0.000 0.197 552 D C 1.339 177.570 176.300 -0.116 0.000 0.987 552 D CA 0.703 54.648 54.000 -0.092 0.000 0.829 552 D CB -0.339 40.408 40.800 -0.089 0.000 0.961 552 D HN 0.179 nan 8.370 nan 0.000 0.460 556 G N 0.502 109.345 108.800 0.073 0.000 2.381 556 G HA2 0.234 4.194 3.960 0.000 0.000 0.672 556 G HA3 0.234 4.194 3.960 0.000 0.000 0.672 556 G C 0.648 175.615 174.900 0.111 0.000 1.324 556 G CA 0.372 45.511 45.100 0.065 0.000 0.975 556 G HN 0.857 nan 8.290 nan 0.000 0.593 557 K N -0.084 120.368 120.400 0.086 0.000 2.148 557 K HA 0.058 4.378 4.320 0.000 0.000 0.204 557 K C 0.860 177.591 176.600 0.219 0.000 1.050 557 K CA 1.570 57.932 56.287 0.126 0.000 0.942 557 K CB -0.025 32.520 32.500 0.075 0.000 0.724 557 K HN 0.488 nan 8.250 nan 0.000 0.446 561 V N 1.331 121.433 119.914 0.314 0.000 2.343 561 V HA -0.139 3.981 4.120 0.000 0.000 0.247 561 V C 1.386 177.597 176.094 0.196 0.000 1.051 561 V CA 2.151 64.598 62.300 0.246 0.000 1.036 561 V CB -1.054 30.971 31.823 0.336 0.000 0.654 561 V HN 0.441 nan 8.190 nan 0.000 0.451 566 S N 0.618 116.359 115.700 0.068 0.000 2.481 566 S HA -0.027 4.443 4.470 0.000 0.000 0.231 566 S C 1.979 176.413 174.600 -0.277 0.000 0.996 566 S CA 0.803 58.966 58.200 -0.061 0.000 0.942 566 S CB -0.222 62.947 63.200 -0.051 0.000 0.768 566 S HN 0.072 nan 8.310 nan 0.000 0.520 567 V N 0.827 120.555 119.914 -0.309 0.000 2.343 567 V HA -0.110 4.010 4.120 0.000 0.000 0.247 567 V C 2.083 177.872 176.094 -0.507 0.000 1.051 567 V CA 1.878 63.874 62.300 -0.506 0.000 1.036 567 V CB -0.963 30.531 31.823 -0.549 0.000 0.654 567 V HN 0.535 nan 8.190 nan 0.000 0.451 568 F N 0.292 120.090 119.950 -0.252 0.000 2.335 568 F HA 0.156 4.684 4.527 0.000 0.000 0.296 568 F C 2.326 178.077 175.800 -0.081 0.000 1.091 568 F CA 0.965 58.815 58.000 -0.251 0.000 1.399 568 F CB -0.780 37.929 39.000 -0.485 0.000 1.067 568 F HN 0.072 nan 8.300 nan 0.000 0.520 569 A N 0.258 123.143 122.820 0.109 0.000 1.970 569 A HA 0.103 4.423 4.320 0.000 0.000 0.216 569 A C 1.127 178.720 177.584 0.015 0.000 1.170 569 A CA 0.820 52.912 52.037 0.092 0.000 0.645 569 A CB -1.110 17.940 19.000 0.084 0.000 0.816 569 A HN 0.086 nan 8.150 nan 0.000 0.447 570 V N -2.743 117.126 119.914 -0.075 0.000 2.953 570 V HA 0.469 4.589 4.120 0.000 0.000 0.304 570 V C -2.613 173.450 176.094 -0.052 0.000 1.073 570 V CA -2.418 59.825 62.300 -0.095 0.000 1.064 570 V CB 0.397 32.095 31.823 -0.208 0.000 1.047 570 V HN 0.186 nan 8.190 nan 0.000 0.478 571 P HA 0.355 nan 4.420 nan 0.000 0.274 571 P C -2.727 174.584 177.300 0.018 0.000 1.256 571 P CA -2.085 61.021 63.100 0.010 0.000 0.795 571 P CB -0.548 31.159 31.700 0.013 0.000 1.038 572 P HA 0.135 nan 4.420 nan 0.000 0.228 572 P C -0.087 177.339 177.300 0.211 0.000 1.748 572 P CA 0.026 63.205 63.100 0.132 0.000 0.909 572 P CB -0.933 30.850 31.700 0.138 0.000 1.882 573 I N -1.367 119.272 120.570 0.115 0.000 2.779 573 I HA 0.499 4.669 4.170 0.000 0.000 0.285 573 I C -0.004 176.238 176.117 0.209 0.000 1.134 573 I CA -0.555 60.782 61.300 0.062 0.000 1.398 573 I CB 0.009 37.983 38.000 -0.042 0.000 1.404 573 I HN -0.035 nan 8.210 nan 0.000 0.587 574 F N 1.512 121.502 119.950 0.067 0.000 2.668 574 F HA 0.588 5.115 4.527 0.000 0.000 0.309 574 F C -1.485 174.371 175.800 0.095 0.000 1.117 574 F CA -1.242 56.838 58.000 0.133 0.000 0.951 574 F CB 1.314 40.342 39.000 0.046 0.000 1.323 574 F HN 0.437 nan 8.300 nan 0.000 0.451 575 D N 1.731 122.351 120.400 0.366 0.000 2.440 575 D HA 0.219 4.859 4.640 0.000 0.000 0.239 575 D C -0.453 176.083 176.300 0.393 0.000 1.084 575 D CA -0.418 53.729 54.000 0.244 0.000 0.843 575 D CB 1.273 42.173 40.800 0.167 0.000 1.097 575 D HN 0.702 nan 8.370 nan 0.000 0.531 576 D N 1.300 121.930 120.400 0.383 0.000 2.368 576 D HA -0.066 4.574 4.640 0.000 0.000 0.218 576 D C 1.255 177.734 176.300 0.299 0.000 1.112 576 D CA -0.018 54.212 54.000 0.383 0.000 0.834 576 D CB -0.064 40.940 40.800 0.340 0.000 0.953 576 D HN 0.205 nan 8.370 nan 0.000 0.505 577 S N -0.505 115.324 115.700 0.215 0.000 2.419 577 S HA -0.294 4.176 4.470 0.000 0.000 0.235 577 S C 1.905 176.567 174.600 0.103 0.000 1.019 577 S CA 0.470 58.753 58.200 0.139 0.000 0.982 577 S CB -0.989 62.279 63.200 0.112 0.000 0.789 577 S HN 0.346 nan 8.310 nan 0.000 0.490 578 Y N 1.715 121.971 120.300 -0.072 0.000 2.224 578 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 578 Y C 1.646 177.310 175.900 -0.395 0.000 1.146 578 Y CA 1.210 59.131 58.100 -0.298 0.000 1.182 578 Y CB -0.399 37.756 38.460 -0.508 0.000 0.983 578 Y HN 0.340 nan 8.280 nan 0.000 0.524 579 Y N -1.822 118.531 120.300 0.089 0.000 2.509 579 Y HA 0.298 4.848 4.550 0.000 0.000 0.270 579 Y C 2.188 178.081 175.900 -0.011 0.000 1.103 579 Y CA 0.415 58.510 58.100 -0.007 0.000 1.278 579 Y CB -0.119 38.356 38.460 0.025 0.000 1.087 579 Y HN 0.069 nan 8.280 nan 0.000 0.542 580 G N 0.301 109.187 108.800 0.143 0.000 2.176 580 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 580 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 580 G C 0.091 175.055 174.900 0.107 0.000 0.979 580 G CA 0.479 45.635 45.100 0.094 0.000 0.641 580 G HN 0.510 nan 8.290 nan 0.000 0.530 581 Q N -2.235 117.647 119.800 0.137 0.000 2.841 581 Q HA 0.545 4.885 4.340 0.000 0.000 0.309 581 Q C -1.210 174.811 176.000 0.037 0.000 0.868 581 Q CA -0.767 55.092 55.803 0.093 0.000 0.760 581 Q CB 1.003 29.782 28.738 0.068 0.000 1.454 581 Q HN 0.532 nan 8.270 nan 0.000 0.449 582 V N 3.153 123.046 119.914 -0.035 0.000 2.338 582 V HA 0.242 4.362 4.120 0.000 0.000 0.255 582 V C 0.743 176.667 176.094 -0.284 0.000 1.082 582 V CA -0.469 61.699 62.300 -0.219 0.000 0.951 582 V CB -0.768 30.937 31.823 -0.195 0.000 1.102 582 V HN 0.612 nan 8.190 nan 0.000 0.489 583 I N 1.429 121.742 120.570 -0.428 0.000 3.004 583 I HA 0.257 4.427 4.170 0.000 0.000 0.287 583 I C 1.796 177.620 176.117 -0.488 0.000 1.144 583 I CA -0.221 60.798 61.300 -0.469 0.000 1.353 583 I CB 0.431 38.010 38.000 -0.702 0.000 1.417 583 I HN 0.753 nan 8.210 nan 0.000 0.602 584 H N 1.637 120.473 119.070 -0.390 0.000 2.387 584 H HA -0.146 4.410 4.556 0.000 0.000 0.299 584 H C 1.480 176.650 175.328 -0.265 0.000 1.099 584 H CA 1.830 57.706 56.048 -0.287 0.000 1.315 584 H CB -0.462 29.171 29.762 -0.216 0.000 1.380 584 H HN 0.740 nan 8.280 nan 0.000 0.513 585 E N 0.724 120.438 120.200 -0.809 0.000 2.118 585 E HA -0.090 4.260 4.350 0.000 0.000 0.195 585 E C 2.129 178.476 176.600 -0.420 0.000 0.992 585 E CA 1.547 57.677 56.400 -0.450 0.000 0.804 585 E CB -0.125 29.389 29.700 -0.310 0.000 0.741 585 E HN 0.628 nan 8.360 nan 0.000 0.458 586 I N 0.028 120.094 120.570 -0.840 0.000 2.233 586 I HA -0.197 3.973 4.170 0.000 0.000 0.243 586 I C 2.407 178.144 176.117 -0.632 0.000 1.093 586 I CA 0.681 61.315 61.300 -1.109 0.000 1.380 586 I CB -0.095 36.968 38.000 -1.562 0.000 1.067 586 I HN -0.007 nan 8.210 nan 0.000 0.413 587 R N 1.590 121.799 120.500 -0.485 0.000 2.103 587 R HA -0.133 4.207 4.340 0.000 0.000 0.242 587 R C 0.875 177.085 176.300 -0.150 0.000 1.142 587 R CA 1.206 57.146 56.100 -0.267 0.000 0.960 587 R CB -0.423 29.777 30.300 -0.168 0.000 0.858 587 R HN 0.389 nan 8.270 nan 0.000 0.439 596 N N -0.020 118.632 118.700 -0.080 0.000 2.314 596 N HA 0.067 4.807 4.740 0.000 0.000 0.200 596 N C -0.481 175.031 175.510 0.003 0.000 1.135 596 N CA -0.065 52.993 53.050 0.013 0.000 0.835 596 N CB 0.325 38.760 38.487 -0.088 0.000 0.989 596 N HN 0.326 nan 8.380 nan 0.000 0.478 597 Y N 2.031 122.175 120.300 -0.260 0.000 2.620 597 Y HA 0.253 4.803 4.550 0.000 0.000 0.352 597 Y C 0.025 175.832 175.900 -0.156 0.000 1.140 597 Y CA -0.933 56.970 58.100 -0.328 0.000 1.529 597 Y CB -0.211 37.939 38.460 -0.516 0.000 1.321 597 Y HN -0.053 nan 8.280 nan 0.000 0.501 598 A N 5.804 128.253 122.820 -0.618 0.000 2.798 598 A HA 0.107 4.427 4.320 0.000 0.000 0.316 598 A C 1.338 178.516 177.584 -0.676 0.000 1.506 598 A CA -0.343 51.399 52.037 -0.491 0.000 1.162 598 A CB -0.758 17.970 19.000 -0.453 0.000 1.138 598 A HN 1.005 nan 8.150 nan 0.000 0.532 599 H N 2.602 121.243 119.070 -0.715 0.000 2.422 599 H HA -0.161 4.395 4.556 0.000 0.000 0.298 599 H C 1.923 176.981 175.328 -0.449 0.000 1.098 599 H CA 1.916 57.543 56.048 -0.702 0.000 1.315 599 H CB 0.211 29.796 29.762 -0.295 0.000 1.382 599 H HN 0.688 nan 8.280 nan 0.000 0.523 600 G N 0.306 108.895 108.800 -0.352 0.000 2.470 600 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 600 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 600 G C 0.640 175.386 174.900 -0.258 0.000 1.121 600 G CA -0.080 44.859 45.100 -0.269 0.000 0.766 600 G HN 0.443 nan 8.290 nan 0.000 0.553 601 N N 0.829 119.334 118.700 -0.324 0.000 2.416 601 N HA 0.133 4.873 4.740 0.000 0.000 0.265 601 N C 1.022 176.368 175.510 -0.272 0.000 1.195 601 N CA -0.452 52.447 53.050 -0.252 0.000 0.943 601 N CB 0.785 39.020 38.487 -0.421 0.000 1.115 601 N HN 0.004 nan 8.380 nan 0.000 0.481 602 Q N 2.855 122.548 119.800 -0.179 0.000 2.096 602 Q HA -0.165 4.175 4.340 0.000 0.000 0.208 602 Q C -0.760 175.055 176.000 -0.309 0.000 0.993 602 Q CA 1.986 57.591 55.803 -0.329 0.000 0.862 602 Q CB -0.964 27.368 28.738 -0.677 0.000 0.915 602 Q HN 0.584 nan 8.270 nan 0.000 0.416 603 P HA -0.100 nan 4.420 nan 0.000 0.222 603 P C 0.872 178.115 177.300 -0.096 0.000 1.147 603 P CA 0.999 63.924 63.100 -0.291 0.000 0.790 603 P CB 0.050 31.302 31.700 -0.745 0.000 0.780 604 I N -1.025 119.435 120.570 -0.184 0.000 3.793 604 I HA -0.049 4.121 4.170 0.000 0.000 0.315 604 I C 1.742 177.777 176.117 -0.136 0.000 1.275 604 I CA 0.443 61.634 61.300 -0.182 0.000 1.214 604 I CB -0.074 37.737 38.000 -0.315 0.000 1.018 604 I HN -0.081 nan 8.210 nan 0.000 0.439 605 Q N 0.270 120.037 119.800 -0.055 0.000 2.226 605 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 605 Q C 0.670 176.872 176.000 0.336 0.000 0.975 605 Q CA 0.845 56.664 55.803 0.027 0.000 0.866 605 Q CB -0.143 28.554 28.738 -0.067 0.000 0.915 605 Q HN 0.653 nan 8.270 nan 0.000 0.440 609 Y N 2.176 122.560 120.300 0.141 0.000 2.384 609 Y HA -0.089 4.462 4.550 0.000 0.000 0.289 609 Y C 2.328 178.411 175.900 0.305 0.000 1.152 609 Y CA 1.429 59.669 58.100 0.233 0.000 1.258 609 Y CB -0.236 38.379 38.460 0.258 0.000 0.979 609 Y HN 0.181 nan 8.280 nan 0.000 0.549 610 L N -1.731 119.659 121.223 0.279 0.000 2.265 610 L HA -0.250 4.090 4.340 0.000 0.000 0.215 610 L C 1.775 178.840 176.870 0.326 0.000 1.117 610 L CA 0.959 55.958 54.840 0.266 0.000 0.782 610 L CB -0.746 41.388 42.059 0.124 0.000 0.914 610 L HN 0.254 nan 8.230 nan 0.000 0.441 611 Y N 0.751 121.181 120.300 0.216 0.000 2.241 611 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 611 Y C 2.310 178.267 175.900 0.096 0.000 1.166 611 Y CA 1.529 59.706 58.100 0.129 0.000 1.203 611 Y CB -0.564 37.897 38.460 0.001 0.000 0.977 611 Y HN 0.264 nan 8.280 nan 0.000 0.529 612 D N -1.589 119.003 120.400 0.320 0.000 2.144 612 D HA -0.191 4.449 4.640 0.000 0.000 0.199 612 D C 1.729 178.110 176.300 0.135 0.000 0.984 612 D CA 1.414 55.525 54.000 0.186 0.000 0.834 612 D CB -0.495 40.419 40.800 0.190 0.000 0.955 612 D HN 0.377 nan 8.370 nan 0.000 0.465 613 Y N 0.237 120.580 120.300 0.071 0.000 2.516 613 Y HA 0.192 4.742 4.550 0.000 0.000 0.291 613 Y C 2.098 177.948 175.900 -0.083 0.000 1.131 613 Y CA 0.496 58.584 58.100 -0.020 0.000 1.281 613 Y CB -0.148 38.259 38.460 -0.087 0.000 1.013 613 Y HN -0.081 nan 8.280 nan 0.000 0.554 614 A N -0.505 122.385 122.820 0.116 0.000 2.307 614 A HA 0.452 4.772 4.320 0.000 0.000 0.218 614 A C 1.886 179.506 177.584 0.061 0.000 1.228 614 A CA 0.627 52.706 52.037 0.070 0.000 0.857 614 A CB -0.989 18.138 19.000 0.211 0.000 0.897 614 A HN 0.516 nan 8.150 nan 0.000 0.495 615 G N -0.774 108.045 108.800 0.031 0.000 2.160 615 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 615 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 615 G C -0.024 174.768 174.900 -0.180 0.000 1.022 615 G CA 0.361 45.462 45.100 0.001 0.000 0.741 615 G HN 0.618 nan 8.290 nan 0.000 0.508 616 Q N -0.675 118.900 119.800 -0.375 0.000 2.928 616 Q HA 0.188 4.528 4.340 0.000 0.000 0.353 616 Q C -1.763 173.687 176.000 -0.918 0.000 0.870 616 Q CA -1.433 53.642 55.803 -1.213 0.000 0.963 616 Q CB 1.843 30.029 28.738 -0.921 0.000 1.419 616 Q HN 0.357 nan 8.270 nan 0.000 0.396 617 P HA -0.172 nan 4.420 nan 0.000 0.222 617 P C 0.823 178.107 177.300 -0.027 0.000 1.147 617 P CA 0.967 64.011 63.100 -0.094 0.000 0.790 617 P CB -0.116 31.636 31.700 0.087 0.000 0.780 618 W N 1.146 122.510 121.300 0.108 0.000 2.374 618 W HA 0.014 4.674 4.660 0.000 0.000 0.288 618 W C 1.616 178.222 176.519 0.145 0.000 1.218 618 W CA 0.738 58.179 57.345 0.161 0.000 1.245 618 W CB -1.494 27.965 29.460 -0.002 0.000 1.126 618 W HN -0.248 nan 8.180 nan 0.000 0.545 619 K N 1.238 121.377 120.400 -0.434 0.000 2.097 619 K HA -0.036 4.284 4.320 0.000 0.000 0.205 619 K C 2.308 178.739 176.600 -0.282 0.000 1.050 619 K CA 1.712 57.696 56.287 -0.505 0.000 0.938 619 K CB -1.134 30.543 32.500 -1.371 0.000 0.718 619 K HN 0.366 nan 8.250 nan 0.000 0.442 620 A N 1.373 124.115 122.820 -0.130 0.000 1.929 620 A HA -0.175 4.145 4.320 0.000 0.000 0.216 620 A C 2.195 179.781 177.584 0.003 0.000 1.176 620 A CA 1.203 53.268 52.037 0.046 0.000 0.628 620 A CB -0.373 18.669 19.000 0.071 0.000 0.816 620 A HN 0.350 nan 8.150 nan 0.000 0.444 621 Q N -1.811 118.037 119.800 0.080 0.000 2.084 621 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 621 Q C 1.987 177.953 176.000 -0.058 0.000 0.978 621 Q CA 1.893 57.747 55.803 0.085 0.000 0.844 621 Q CB -0.439 28.458 28.738 0.265 0.000 0.898 621 Q HN 0.825 nan 8.270 nan 0.000 0.426 622 Y N -0.407 119.816 120.300 -0.127 0.000 2.070 622 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 622 Y C 1.602 177.128 175.900 -0.624 0.000 1.148 622 Y CA 1.788 59.608 58.100 -0.467 0.000 1.125 622 Y CB -0.462 37.775 38.460 -0.373 0.000 0.975 622 Y HN 0.133 nan 8.280 nan 0.000 0.492 623 W N 0.075 121.141 121.300 -0.391 0.000 2.418 623 W HA -0.103 4.557 4.660 0.000 0.000 0.292 623 W C 2.319 178.571 176.519 -0.444 0.000 1.213 623 W CA 0.909 57.936 57.345 -0.530 0.000 1.283 623 W CB -0.333 28.852 29.460 -0.458 0.000 1.119 623 W HN 0.075 nan 8.180 nan 0.000 0.542 624 L N 0.043 121.203 121.223 -0.105 0.000 2.042 624 L HA -0.246 4.094 4.340 0.000 0.000 0.210 624 L C 2.635 179.418 176.870 -0.146 0.000 1.076 624 L CA 1.279 56.075 54.840 -0.074 0.000 0.749 624 L CB -0.733 41.232 42.059 -0.157 0.000 0.893 624 L HN -0.081 nan 8.230 nan 0.000 0.432 625 R N -0.037 120.251 120.500 -0.353 0.000 2.081 625 R HA -0.149 4.191 4.340 0.000 0.000 0.235 625 R C 2.312 178.352 176.300 -0.433 0.000 1.131 625 R CA 1.366 57.204 56.100 -0.437 0.000 0.960 625 R CB -0.399 29.482 30.300 -0.699 0.000 0.856 625 R HN 0.301 nan 8.270 nan 0.000 0.436 626 Q N 0.128 119.582 119.800 -0.578 0.000 2.077 626 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 626 Q C 0.913 176.824 176.000 -0.149 0.000 0.989 626 Q CA 1.320 56.873 55.803 -0.417 0.000 0.853 626 Q CB -0.669 27.791 28.738 -0.463 0.000 0.907 626 Q HN 0.223 nan 8.270 nan 0.000 0.418 633 T N -0.753 113.776 114.554 -0.041 0.000 2.896 633 T HA 0.501 4.851 4.350 0.000 0.000 0.297 633 T C -2.604 172.032 174.700 -0.107 0.000 1.108 633 T CA -2.293 59.777 62.100 -0.051 0.000 1.004 633 T CB 2.839 71.683 68.868 -0.040 0.000 1.159 633 T HN 0.291 nan 8.240 nan 0.000 0.499 634 P HA 0.161 nan 4.420 nan 0.000 0.241 634 P C 0.949 178.214 177.300 -0.058 0.000 1.191 634 P CA 0.237 63.303 63.100 -0.056 0.000 0.771 634 P CB -0.288 31.416 31.700 0.006 0.000 0.929 635 G N 1.354 110.110 108.800 -0.074 0.000 2.535 635 G HA2 0.219 4.179 3.960 0.000 0.000 0.282 635 G HA3 0.219 4.179 3.960 0.000 0.000 0.282 635 G C -1.613 173.209 174.900 -0.130 0.000 1.350 635 G CA -1.065 43.976 45.100 -0.098 0.000 1.039 635 G HN -0.076 nan 8.290 nan 0.000 0.509 636 P HA -0.017 nan 4.420 nan 0.000 0.218 636 P C 0.662 177.900 177.300 -0.102 0.000 1.149 636 P CA 1.266 64.209 63.100 -0.261 0.000 0.817 636 P CB 0.167 31.393 31.700 -0.790 0.000 0.785 637 D N -1.422 118.919 120.400 -0.099 0.000 2.722 637 D HA 0.108 4.748 4.640 0.000 0.000 0.239 637 D C 1.551 177.840 176.300 -0.019 0.000 1.249 637 D CA -0.353 53.636 54.000 -0.019 0.000 0.830 637 D CB -1.013 39.773 40.800 -0.022 0.000 1.025 637 D HN 0.030 nan 8.370 nan 0.000 0.486 638 G N -0.312 108.458 108.800 -0.049 0.000 2.422 638 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 638 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 638 G C 0.259 175.021 174.900 -0.230 0.000 1.146 638 G CA 0.513 45.516 45.100 -0.161 0.000 0.769 638 G HN 0.289 nan 8.290 nan 0.000 0.547 639 Y N -1.121 119.153 120.300 -0.045 0.000 2.392 639 Y HA 0.334 4.885 4.550 0.000 0.000 0.323 639 Y C 1.778 177.604 175.900 -0.123 0.000 1.291 639 Y CA -0.792 57.230 58.100 -0.129 0.000 1.345 639 Y CB 0.953 39.367 38.460 -0.077 0.000 1.320 639 Y HN 0.095 nan 8.280 nan 0.000 0.518 640 C N -2.071 117.224 119.300 -0.010 0.000 2.799 640 C HA 0.779 5.239 4.460 0.000 0.000 0.267 640 C C 0.799 175.805 174.990 0.027 0.000 1.257 640 C CA 0.246 59.255 59.018 -0.016 0.000 1.702 640 C CB -1.249 26.454 27.740 -0.062 0.000 1.934 640 C HN 0.947 nan 8.230 nan 0.000 0.594 641 G N -0.356 108.477 108.800 0.054 0.000 2.570 641 G HA2 0.432 4.392 3.960 0.000 0.000 0.310 641 G HA3 0.432 4.392 3.960 0.000 0.000 0.310 641 G C -2.100 172.846 174.900 0.077 0.000 1.266 641 G CA -0.454 44.698 45.100 0.086 0.000 0.825 641 G HN 0.066 nan 8.290 nan 0.000 0.483 642 D N 0.459 120.931 120.400 0.121 0.000 2.506 642 D HA 0.107 4.747 4.640 0.000 0.000 0.234 642 D C 1.224 177.482 176.300 -0.071 0.000 1.143 642 D CA -0.034 54.017 54.000 0.086 0.000 0.871 642 D CB 1.538 42.474 40.800 0.226 0.000 1.190 642 D HN 0.441 nan 8.370 nan 0.000 0.459 643 E N 1.107 121.173 120.200 -0.223 0.000 2.208 643 E HA -0.165 4.185 4.350 0.000 0.000 0.193 643 E C -0.418 176.099 176.600 -0.139 0.000 0.988 643 E CA 0.486 56.631 56.400 -0.425 0.000 0.828 643 E CB 0.166 29.520 29.700 -0.576 0.000 0.763 643 E HN 0.384 nan 8.360 nan 0.000 0.478 644 D N 0.537 120.921 120.400 -0.027 0.000 2.718 644 D HA -0.212 4.428 4.640 0.000 0.000 0.242 644 D C -0.583 175.748 176.300 0.051 0.000 1.123 644 D CA 1.025 55.074 54.000 0.081 0.000 0.690 644 D CB -1.928 38.951 40.800 0.131 0.000 1.059 644 D HN 0.369 nan 8.370 nan 0.000 0.429 645 N N -1.221 117.446 118.700 -0.055 0.000 2.754 645 N HA -0.211 4.529 4.740 0.000 0.000 0.248 645 N C 1.086 176.625 175.510 0.049 0.000 1.093 645 N CA 2.066 55.032 53.050 -0.141 0.000 0.699 645 N CB -0.948 37.484 38.487 -0.091 0.000 1.016 645 N HN 0.758 nan 8.380 nan 0.000 0.552 646 G N -1.595 107.254 108.800 0.081 0.000 2.232 646 G HA2 -0.402 3.558 3.960 0.000 0.000 0.226 646 G HA3 -0.402 3.558 3.960 0.000 0.000 0.226 646 G C 0.677 175.680 174.900 0.172 0.000 0.996 646 G CA 0.882 46.070 45.100 0.146 0.000 0.626 646 G HN 0.519 nan 8.290 nan 0.000 0.509 647 Q N 1.025 120.916 119.800 0.152 0.000 2.016 647 Q HA 0.057 4.397 4.340 0.000 0.000 0.200 647 Q C 2.446 178.617 176.000 0.284 0.000 0.978 647 Q CA 3.004 58.921 55.803 0.189 0.000 0.833 647 Q CB -0.888 27.914 28.738 0.107 0.000 0.895 647 Q HN 0.453 nan 8.270 nan 0.000 0.427 648 T N 0.028 114.714 114.554 0.219 0.000 2.915 648 T HA -0.048 4.302 4.350 0.000 0.000 0.269 648 T C 1.837 176.895 174.700 0.597 0.000 1.071 648 T CA 1.192 63.487 62.100 0.324 0.000 1.132 648 T CB -0.212 68.728 68.868 0.120 0.000 0.878 648 T HN 0.247 nan 8.240 nan 0.000 0.479 649 S N 1.254 117.227 115.700 0.454 0.000 2.362 649 S HA 0.107 4.577 4.470 0.000 0.000 0.221 649 S C 2.586 177.444 174.600 0.431 0.000 1.032 649 S CA 0.753 59.255 58.200 0.504 0.000 0.973 649 S CB -0.416 62.990 63.200 0.343 0.000 0.849 649 S HN 0.567 nan 8.310 nan 0.000 0.465 650 A N 0.210 123.250 122.820 0.366 0.000 2.019 650 A HA -0.134 4.186 4.320 0.000 0.000 0.219 650 A C 1.762 179.645 177.584 0.499 0.000 1.164 650 A CA 1.172 53.409 52.037 0.333 0.000 0.644 650 A CB -0.958 18.229 19.000 0.313 0.000 0.805 650 A HN 0.731 nan 8.150 nan 0.000 0.449 651 W N -0.891 120.678 121.300 0.448 0.000 2.358 651 W HA -0.253 4.407 4.660 0.000 0.000 0.303 651 W C 1.978 178.775 176.519 0.462 0.000 1.208 651 W CA 1.996 59.684 57.345 0.571 0.000 1.274 651 W CB -0.330 29.466 29.460 0.559 0.000 1.138 651 W HN 0.464 nan 8.180 nan 0.000 0.515 652 Y N 0.081 120.719 120.300 0.564 0.000 2.220 652 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 652 Y C 2.290 178.218 175.900 0.046 0.000 1.129 652 Y CA 2.385 60.580 58.100 0.158 0.000 1.161 652 Y CB -0.753 37.577 38.460 -0.216 0.000 0.997 652 Y HN -0.184 nan 8.280 nan 0.000 0.522 653 V N -0.217 119.794 119.914 0.161 0.000 2.233 653 V HA -0.346 3.774 4.120 0.000 0.000 0.247 653 V C 2.123 178.202 176.094 -0.025 0.000 1.050 653 V CA 2.253 64.499 62.300 -0.090 0.000 1.010 653 V CB -0.992 30.672 31.823 -0.265 0.000 0.637 653 V HN 0.327 nan 8.190 nan 0.000 0.444 654 F N 0.984 120.890 119.950 -0.073 0.000 2.069 654 F HA -0.178 4.349 4.527 0.000 0.000 0.298 654 F C 2.756 178.359 175.800 -0.330 0.000 1.113 654 F CA 2.047 59.921 58.000 -0.210 0.000 1.214 654 F CB -0.792 38.139 39.000 -0.114 0.000 0.978 654 F HN 0.042 nan 8.300 nan 0.000 0.474 655 S N -0.258 115.349 115.700 -0.154 0.000 2.399 655 S HA -0.159 4.311 4.470 0.000 0.000 0.231 655 S C 2.264 176.686 174.600 -0.296 0.000 1.022 655 S CA 0.916 58.919 58.200 -0.328 0.000 0.983 655 S CB -0.693 61.971 63.200 -0.894 0.000 0.803 655 S HN 0.378 nan 8.310 nan 0.000 0.480 656 A N 1.339 123.967 122.820 -0.320 0.000 1.969 656 A HA 0.087 4.407 4.320 0.000 0.000 0.218 656 A C 2.007 179.513 177.584 -0.130 0.000 1.169 656 A CA 0.863 52.741 52.037 -0.266 0.000 0.635 656 A CB -0.574 18.337 19.000 -0.149 0.000 0.810 656 A HN 0.466 nan 8.150 nan 0.000 0.445 657 L N -1.744 119.379 121.223 -0.166 0.000 2.217 657 L HA 0.058 4.398 4.340 0.000 0.000 0.211 657 L C 1.835 178.514 176.870 -0.318 0.000 1.107 657 L CA 0.933 55.598 54.840 -0.292 0.000 0.783 657 L CB -0.312 41.410 42.059 -0.562 0.000 0.919 657 L HN 0.607 nan 8.230 nan 0.000 0.442 658 G N -0.365 108.260 108.800 -0.291 0.000 2.175 658 G HA2 -0.208 3.752 3.960 0.000 0.000 0.182 658 G HA3 -0.208 3.752 3.960 0.000 0.000 0.182 658 G C -0.036 174.979 174.900 0.192 0.000 1.003 658 G CA -0.106 44.980 45.100 -0.024 0.000 0.666 658 G HN 0.296 nan 8.290 nan 0.000 0.506 659 F N -2.129 117.944 119.950 0.206 0.000 2.741 659 F HA 0.850 5.377 4.527 0.000 0.000 0.313 659 F C -1.044 174.834 175.800 0.130 0.000 1.153 659 F CA -2.550 55.580 58.000 0.216 0.000 0.931 659 F CB 1.168 40.285 39.000 0.195 0.000 1.335 659 F HN 0.234 nan 8.300 nan 0.000 0.460 660 Y N 1.304 121.565 120.300 -0.065 0.000 2.482 660 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 660 Y C -2.943 172.699 175.900 -0.429 0.000 1.091 660 Y CA -2.269 55.472 58.100 -0.598 0.000 1.027 660 Y CB 3.224 40.885 38.460 -1.331 0.000 1.306 660 Y HN 0.455 nan 8.280 nan 0.000 0.446 661 P HA 0.097 nan 4.420 nan 0.000 0.238 661 P C 0.454 177.514 177.300 -0.399 0.000 1.794 661 P CA 0.227 62.955 63.100 -0.620 0.000 1.088 661 P CB 0.816 32.104 31.700 -0.687 0.000 1.923 662 V N 1.445 121.345 119.914 -0.023 0.000 2.324 662 V HA -0.205 3.915 4.120 0.000 0.000 0.250 662 V C 1.456 177.590 176.094 0.066 0.000 1.060 662 V CA 1.808 64.240 62.300 0.220 0.000 1.042 662 V CB -0.346 31.691 31.823 0.357 0.000 0.650 662 V HN 0.539 nan 8.190 nan 0.000 0.450 663 C N 2.009 121.311 119.300 0.003 0.000 2.621 663 C HA 0.510 4.971 4.460 0.000 0.000 0.272 663 C C -2.534 172.462 174.990 0.011 0.000 1.119 663 C CA -2.270 56.742 59.018 -0.010 0.000 1.593 663 C CB -0.368 27.380 27.740 0.013 0.000 1.749 663 C HN 0.295 nan 8.230 nan 0.000 0.420 664 P HA 0.307 nan 4.420 nan 0.000 0.267 664 P C 0.905 178.322 177.300 0.195 0.000 1.200 664 P CA 1.916 65.044 63.100 0.046 0.000 0.772 664 P CB 0.552 32.303 31.700 0.086 0.000 0.855 665 G N 0.782 109.624 108.800 0.070 0.000 2.279 665 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 665 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 665 G C 0.406 175.368 174.900 0.103 0.000 1.015 665 G CA 0.319 45.479 45.100 0.100 0.000 0.621 665 G HN 0.840 nan 8.290 nan 0.000 0.506 666 T N -0.795 113.826 114.554 0.112 0.000 2.897 666 T HA 0.531 4.882 4.350 0.000 0.000 0.278 666 T C 0.708 175.317 174.700 -0.151 0.000 0.981 666 T CA 0.596 62.670 62.100 -0.044 0.000 0.973 666 T CB 1.709 70.512 68.868 -0.109 0.000 1.092 666 T HN 0.360 nan 8.240 nan 0.000 0.543 667 D N -1.211 119.104 120.400 -0.141 0.000 2.358 667 D HA 0.119 4.759 4.640 0.000 0.000 0.224 667 D C -0.023 176.186 176.300 -0.150 0.000 1.123 667 D CA -0.311 53.602 54.000 -0.146 0.000 0.833 667 D CB -0.157 40.620 40.800 -0.039 0.000 0.946 667 D HN 0.702 nan 8.370 nan 0.000 0.505 668 E N -0.109 119.947 120.200 -0.240 0.000 2.191 668 E HA 0.353 4.704 4.350 0.000 0.000 0.274 668 E C -1.062 175.300 176.600 -0.396 0.000 0.948 668 E CA -0.829 55.489 56.400 -0.137 0.000 0.802 668 E CB 1.435 31.097 29.700 -0.062 0.000 1.137 668 E HN 0.128 nan 8.360 nan 0.000 0.397 669 Y N 0.802 121.162 120.300 0.101 0.000 2.328 669 Y HA 0.256 4.806 4.550 0.000 0.000 0.336 669 Y C 0.252 176.254 175.900 0.170 0.000 0.960 669 Y CA -0.823 57.323 58.100 0.078 0.000 1.134 669 Y CB 1.053 39.541 38.460 0.047 0.000 1.166 669 Y HN 0.238 nan 8.280 nan 0.000 0.464 673 T N 2.676 117.276 114.554 0.077 0.000 3.172 673 T HA 0.643 4.993 4.350 0.000 0.000 0.320 673 T C -3.050 171.639 174.700 -0.020 0.000 1.085 673 T CA -0.792 61.335 62.100 0.046 0.000 1.052 673 T CB 2.198 71.088 68.868 0.036 0.000 1.107 673 T HN 0.370 nan 8.240 nan 0.000 0.458 674 P HA 0.254 nan 4.420 nan 0.000 0.274 674 P C 0.350 177.571 177.300 -0.132 0.000 1.231 674 P CA -0.541 62.525 63.100 -0.057 0.000 0.790 674 P CB 1.204 32.902 31.700 -0.004 0.000 0.951 675 L N 1.186 122.264 121.223 -0.242 0.000 2.408 675 L HA 0.337 4.677 4.340 0.000 0.000 0.215 675 L C 0.329 176.846 176.870 -0.587 0.000 1.081 675 L CA 0.895 55.449 54.840 -0.477 0.000 0.840 675 L CB -0.231 41.381 42.059 -0.745 0.000 1.002 675 L HN 0.149 nan 8.230 nan 0.000 0.468 676 F N -0.530 119.336 119.950 -0.141 0.000 2.483 676 F HA 0.362 4.889 4.527 0.000 0.000 0.329 676 F C 1.553 177.309 175.800 -0.072 0.000 1.064 676 F CA -0.693 57.240 58.000 -0.112 0.000 0.986 676 F CB 0.921 39.832 39.000 -0.148 0.000 1.218 676 F HN -0.316 nan 8.300 nan 0.000 0.484 677 K N 0.308 120.806 120.400 0.162 0.000 2.209 677 K HA -0.080 4.240 4.320 0.000 0.000 0.204 677 K C 0.213 176.856 176.600 0.072 0.000 1.048 677 K CA 1.202 57.541 56.287 0.087 0.000 0.940 677 K CB 0.173 32.718 32.500 0.075 0.000 0.729 677 K HN 0.406 nan 8.250 nan 0.000 0.451 678 K N -0.356 120.095 120.400 0.084 0.000 2.557 678 K HA 0.439 4.759 4.320 0.000 0.000 0.257 678 K C -2.139 174.435 176.600 -0.044 0.000 0.933 678 K CA -0.483 55.815 56.287 0.018 0.000 0.820 678 K CB 2.093 34.600 32.500 0.011 0.000 1.330 678 K HN -0.018 nan 8.250 nan 0.000 0.432 679 A N 2.094 124.869 122.820 -0.075 0.000 2.449 679 A HA 0.700 5.020 4.320 0.000 0.000 0.302 679 A C -1.237 176.254 177.584 -0.155 0.000 1.048 679 A CA -0.601 51.342 52.037 -0.156 0.000 0.708 679 A CB 1.987 20.891 19.000 -0.160 0.000 1.274 679 A HN 0.526 nan 8.150 nan 0.000 0.410 680 T N 2.755 117.181 114.554 -0.214 0.000 2.841 680 T HA 0.558 4.908 4.350 0.000 0.000 0.285 680 T C -0.636 173.764 174.700 -0.499 0.000 0.991 680 T CA -0.206 61.702 62.100 -0.320 0.000 0.966 680 T CB 0.657 69.351 68.868 -0.290 0.000 0.962 680 T HN 0.474 nan 8.240 nan 0.000 0.438 681 L N 4.095 124.964 121.223 -0.590 0.000 2.307 681 L HA 0.493 4.833 4.340 0.000 0.000 0.284 681 L C -0.099 176.158 176.870 -1.021 0.000 1.023 681 L CA -0.980 53.424 54.840 -0.727 0.000 0.810 681 L CB 0.939 42.568 42.059 -0.716 0.000 1.231 681 L HN 0.575 nan 8.230 nan 0.000 0.423 682 H N 3.926 122.660 119.070 -0.560 0.000 2.638 682 H HA 0.336 4.892 4.556 0.000 0.000 0.303 682 H C -0.590 174.477 175.328 -0.434 0.000 1.034 682 H CA -0.520 55.263 56.048 -0.440 0.000 1.225 682 H CB 0.886 30.510 29.762 -0.229 0.000 1.394 682 H HN 0.276 nan 8.280 nan 0.000 0.477 683 F N 0.774 120.679 119.950 -0.075 0.000 2.380 683 F HA 0.096 4.623 4.527 0.000 0.000 0.325 683 F C 1.984 177.658 175.800 -0.211 0.000 1.136 683 F CA -0.508 57.360 58.000 -0.220 0.000 1.171 683 F CB 0.824 39.560 39.000 -0.440 0.000 1.230 683 F HN 0.470 nan 8.300 nan 0.000 0.554 684 E N 0.377 120.554 120.200 -0.040 0.000 2.333 684 E HA -0.205 4.145 4.350 0.000 0.000 0.198 684 E C 1.287 177.838 176.600 -0.083 0.000 1.007 684 E CA 1.135 57.505 56.400 -0.050 0.000 0.845 684 E CB -0.328 29.355 29.700 -0.028 0.000 0.766 684 E HN 0.682 nan 8.360 nan 0.000 0.507 685 N N -0.722 117.874 118.700 -0.174 0.000 2.461 685 N HA -0.021 4.719 4.740 0.000 0.000 0.188 685 N C 1.227 176.701 175.510 -0.060 0.000 1.134 685 N CA 0.456 53.420 53.050 -0.144 0.000 0.878 685 N CB 0.518 38.858 38.487 -0.244 0.000 0.972 685 N HN 0.109 nan 8.380 nan 0.000 0.456 686 G N 0.139 108.926 108.800 -0.022 0.000 2.175 686 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 686 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 686 G C -0.333 174.591 174.900 0.039 0.000 0.982 686 G CA -0.259 44.846 45.100 0.007 0.000 0.641 686 G HN 0.402 nan 8.290 nan 0.000 0.527 687 N N 0.525 119.266 118.700 0.069 0.000 2.463 687 N HA 0.693 5.433 4.740 0.000 0.000 0.270 687 N C -0.202 175.392 175.510 0.140 0.000 1.205 687 N CA 0.247 53.371 53.050 0.124 0.000 0.974 687 N CB 1.464 40.045 38.487 0.157 0.000 1.197 687 N HN 0.215 nan 8.380 nan 0.000 0.504 688 S N 0.265 116.018 115.700 0.089 0.000 2.570 688 S HA 0.601 5.072 4.470 0.000 0.000 0.286 688 S C -1.158 173.418 174.600 -0.040 0.000 1.099 688 S CA -0.612 57.535 58.200 -0.087 0.000 0.913 688 S CB 1.843 65.023 63.200 -0.033 0.000 1.085 688 S HN 0.419 nan 8.310 nan 0.000 0.480 689 L N 2.820 123.930 121.223 -0.187 0.000 2.376 689 L HA 0.675 5.015 4.340 0.000 0.000 0.275 689 L C -1.414 175.380 176.870 -0.128 0.000 0.987 689 L CA -0.439 54.380 54.840 -0.035 0.000 0.828 689 L CB 1.467 43.602 42.059 0.125 0.000 1.249 689 L HN 0.460 nan 8.230 nan 0.000 0.409 690 V N 6.696 126.568 119.914 -0.070 0.000 2.407 690 V HA 0.400 4.520 4.120 0.000 0.000 0.278 690 V C 0.227 176.286 176.094 -0.059 0.000 1.037 690 V CA -0.218 62.037 62.300 -0.076 0.000 0.900 690 V CB 1.348 33.146 31.823 -0.042 0.000 0.983 690 V HN 0.590 nan 8.190 nan 0.000 0.459 691 I N 4.232 124.767 120.570 -0.058 0.000 2.306 691 I HA 0.312 4.482 4.170 0.000 0.000 0.288 691 I C -0.396 175.709 176.117 -0.020 0.000 1.036 691 I CA -0.115 61.162 61.300 -0.038 0.000 1.221 691 I CB 1.086 39.086 38.000 -0.000 0.000 1.385 691 I HN 0.556 nan 8.210 nan 0.000 0.472 692 D N 5.989 126.380 120.400 -0.015 0.000 2.427 692 D HA 0.545 5.186 4.640 0.000 0.000 0.226 692 D C -0.229 176.077 176.300 0.009 0.000 1.076 692 D CA -0.171 53.829 54.000 0.000 0.000 0.849 692 D CB 1.262 42.063 40.800 0.002 0.000 1.052 692 D HN 0.588 nan 8.370 nan 0.000 0.515 693 A N 5.091 127.922 122.820 0.017 0.000 3.204 693 A HA 0.349 4.669 4.320 0.000 0.000 0.327 693 A C -1.769 175.826 177.584 0.019 0.000 0.998 693 A CA -0.920 51.128 52.037 0.019 0.000 0.891 693 A CB 0.601 19.613 19.000 0.020 0.000 1.061 693 A HN 0.438 nan 8.150 nan 0.000 0.478 694 P HA -0.145 nan 4.420 nan 0.000 0.220 694 P C 0.718 178.025 177.300 0.012 0.000 1.148 694 P CA 1.194 64.305 63.100 0.018 0.000 0.803 694 P CB 0.241 31.950 31.700 0.016 0.000 0.782 695 N N -0.572 118.131 118.700 0.005 0.000 2.322 695 N HA -0.007 4.733 4.740 0.000 0.000 0.194 695 N C 0.431 175.934 175.510 -0.012 0.000 1.126 695 N CA -0.218 52.830 53.050 -0.004 0.000 0.845 695 N CB -0.820 37.662 38.487 -0.007 0.000 0.976 695 N HN -0.085 nan 8.380 nan 0.000 0.475 696 N N 0.457 119.152 118.700 -0.008 0.000 2.407 696 N HA -0.014 4.726 4.740 0.000 0.000 0.250 696 N C -0.535 174.958 175.510 -0.029 0.000 1.236 696 N CA 0.550 53.587 53.050 -0.021 0.000 0.879 696 N CB 0.510 38.984 38.487 -0.021 0.000 1.088 696 N HN 0.371 nan 8.380 nan 0.000 0.450 697 S N -0.065 115.612 115.700 -0.039 0.000 2.661 697 S HA 0.254 4.724 4.470 0.000 0.000 0.268 697 S C 0.817 175.400 174.600 -0.028 0.000 1.162 697 S CA -0.477 57.700 58.200 -0.038 0.000 0.817 697 S CB 0.399 63.580 63.200 -0.031 0.000 1.141 697 S HN 0.376 nan 8.310 nan 0.000 0.477 698 T N 1.394 115.932 114.554 -0.025 0.000 2.759 698 T HA -0.053 4.297 4.350 0.000 0.000 0.269 698 T C 1.140 175.886 174.700 0.078 0.000 1.042 698 T CA 2.329 64.427 62.100 -0.003 0.000 1.140 698 T CB -0.489 68.368 68.868 -0.017 0.000 0.864 698 T HN 0.695 nan 8.240 nan 0.000 0.455 699 E N 0.973 121.191 120.200 0.030 0.000 2.276 699 E HA 0.118 4.468 4.350 0.000 0.000 0.193 699 E C 0.601 177.077 176.600 -0.207 0.000 0.983 699 E CA 0.317 56.717 56.400 -0.001 0.000 0.861 699 E CB -0.024 29.656 29.700 -0.034 0.000 0.817 699 E HN 0.512 nan 8.360 nan 0.000 0.485 700 N N 1.041 119.650 118.700 -0.152 0.000 3.229 700 N HA 0.109 4.849 4.740 0.000 0.000 0.275 700 N C -0.573 174.808 175.510 -0.214 0.000 1.225 700 N CA -0.253 52.661 53.050 -0.226 0.000 1.119 700 N CB 0.135 38.559 38.487 -0.106 0.000 1.392 700 N HN 0.152 nan 8.380 nan 0.000 0.520 701 F N -1.782 118.046 119.950 -0.203 0.000 2.695 701 F HA 0.399 4.926 4.527 0.000 0.000 0.303 701 F C -0.339 175.296 175.800 -0.276 0.000 1.091 701 F CA -0.945 56.892 58.000 -0.271 0.000 1.300 701 F CB -0.428 38.350 39.000 -0.370 0.000 1.071 701 F HN 0.004 nan 8.300 nan 0.000 0.578 702 Y N 1.653 121.848 120.300 -0.175 0.000 2.320 702 Y HA 0.500 5.050 4.550 0.000 0.000 0.324 702 Y C 0.422 176.326 175.900 0.007 0.000 1.190 702 Y CA -1.765 56.324 58.100 -0.017 0.000 1.215 702 Y CB 0.891 39.294 38.460 -0.094 0.000 1.221 702 Y HN -0.124 nan 8.280 nan 0.000 0.486 703 I N 2.384 123.098 120.570 0.240 0.000 2.301 703 I HA 0.053 4.223 4.170 0.000 0.000 0.292 703 I C 0.468 176.662 176.117 0.129 0.000 1.046 703 I CA 0.184 61.577 61.300 0.155 0.000 1.282 703 I CB 1.016 39.110 38.000 0.157 0.000 1.409 703 I HN 0.748 nan 8.210 nan 0.000 0.484 704 D N 3.736 124.184 120.400 0.078 0.000 2.162 704 D HA -0.055 4.585 4.640 0.000 0.000 0.205 704 D C 0.635 176.964 176.300 0.048 0.000 0.964 704 D CA 0.819 54.844 54.000 0.043 0.000 0.847 704 D CB 0.524 41.331 40.800 0.011 0.000 0.988 704 D HN 0.616 nan 8.370 nan 0.000 0.480 708 F N 2.466 122.408 119.950 -0.013 0.000 2.577 708 F HA 0.530 5.057 4.527 0.000 0.000 0.344 708 F C 0.198 175.983 175.800 -0.024 0.000 1.145 708 F CA -1.271 56.684 58.000 -0.074 0.000 0.996 708 F CB 0.208 39.099 39.000 -0.183 0.000 1.248 708 F HN 0.964 nan 8.300 nan 0.000 0.447 709 N N 3.867 122.775 118.700 0.348 0.000 2.705 709 N HA -0.186 4.554 4.740 0.000 0.000 0.255 709 N C 1.028 176.589 175.510 0.084 0.000 1.008 709 N CA 0.961 54.100 53.050 0.148 0.000 0.742 709 N CB -0.910 37.610 38.487 0.054 0.000 0.906 709 N HN 1.193 nan 8.380 nan 0.000 0.541 710 G N -2.050 106.806 108.800 0.093 0.000 2.212 710 G HA2 -0.230 3.730 3.960 0.000 0.000 0.266 710 G HA3 -0.230 3.730 3.960 0.000 0.000 0.266 710 G C 0.210 175.149 174.900 0.065 0.000 0.978 710 G CA 0.428 45.568 45.100 0.066 0.000 0.632 710 G HN 1.031 nan 8.290 nan 0.000 0.537 711 A N 0.109 122.979 122.820 0.084 0.000 2.290 711 A HA 0.606 4.926 4.320 0.000 0.000 0.310 711 A C 0.107 177.766 177.584 0.126 0.000 1.202 711 A CA 0.315 52.402 52.037 0.083 0.000 0.837 711 A CB 0.716 19.754 19.000 0.064 0.000 1.139 711 A HN 0.434 nan 8.150 nan 0.000 0.509 712 D N 0.971 121.429 120.400 0.098 0.000 2.488 712 D HA -0.003 4.637 4.640 0.000 0.000 0.238 712 D C -0.214 176.179 176.300 0.155 0.000 1.138 712 D CA 1.195 55.260 54.000 0.108 0.000 0.873 712 D CB 0.154 40.993 40.800 0.064 0.000 1.183 712 D HN 0.519 nan 8.370 nan 0.000 0.458 713 H N 2.780 121.885 119.070 0.057 0.000 2.953 713 H HA 0.180 4.736 4.556 0.000 0.000 0.290 713 H C 0.162 175.509 175.328 0.032 0.000 1.113 713 H CA -0.216 55.863 56.048 0.052 0.000 1.454 713 H CB 0.694 30.512 29.762 0.093 0.000 1.525 713 H HN 0.456 nan 8.280 nan 0.000 0.505 714 T N 0.898 115.342 114.554 -0.184 0.000 3.107 714 T HA 0.183 4.533 4.350 0.000 0.000 0.249 714 T C 0.617 175.213 174.700 -0.173 0.000 1.096 714 T CA -0.314 61.725 62.100 -0.101 0.000 1.012 714 T CB 0.395 69.240 68.868 -0.039 0.000 0.977 714 T HN 0.348 nan 8.240 nan 0.000 0.527 715 K N 1.832 121.947 120.400 -0.476 0.000 2.295 715 K HA 0.237 4.557 4.320 0.000 0.000 0.270 715 K C 0.172 176.695 176.600 -0.128 0.000 1.011 715 K CA -0.118 55.938 56.287 -0.384 0.000 0.953 715 K CB 0.389 32.435 32.500 -0.755 0.000 0.956 715 K HN 0.238 nan 8.250 nan 0.000 0.477 716 N N 1.199 119.926 118.700 0.045 0.000 2.362 716 N HA 0.023 4.763 4.740 0.000 0.000 0.211 716 N C -1.219 174.458 175.510 0.279 0.000 1.170 716 N CA -0.147 52.997 53.050 0.158 0.000 0.828 716 N CB -0.004 38.557 38.487 0.123 0.000 1.034 716 N HN 0.426 nan 8.380 nan 0.000 0.475 717 Y N -2.151 118.233 120.300 0.140 0.000 2.609 717 Y HA 0.581 5.131 4.550 0.000 0.000 0.336 717 Y C -1.774 174.274 175.900 0.245 0.000 1.129 717 Y CA -1.485 56.714 58.100 0.164 0.000 1.040 717 Y CB 0.892 39.404 38.460 0.087 0.000 1.310 717 Y HN -0.298 nan 8.280 nan 0.000 0.460 718 L N 3.178 124.554 121.223 0.254 0.000 2.342 718 L HA 0.695 5.035 4.340 0.000 0.000 0.271 718 L C -0.353 176.715 176.870 0.330 0.000 1.008 718 L CA -1.146 53.783 54.840 0.149 0.000 0.818 718 L CB 2.131 44.106 42.059 -0.139 0.000 1.296 718 L HN 0.686 nan 8.230 nan 0.000 0.427 719 R N -0.095 120.576 120.500 0.285 0.000 2.407 719 R HA 0.220 4.560 4.340 0.000 0.000 0.303 719 R C 0.442 176.867 176.300 0.209 0.000 0.981 719 R CA -0.779 55.487 56.100 0.276 0.000 0.905 719 R CB 1.553 31.988 30.300 0.225 0.000 1.099 719 R HN 0.550 nan 8.270 nan 0.000 0.459 720 H N 2.337 121.477 119.070 0.117 0.000 2.289 720 H HA -0.215 4.341 4.556 0.000 0.000 0.294 720 H C 0.903 176.077 175.328 -0.256 0.000 1.095 720 H CA 2.528 58.550 56.048 -0.044 0.000 1.256 720 H CB 0.463 30.151 29.762 -0.124 0.000 1.359 720 H HN 0.652 nan 8.280 nan 0.000 0.487 721 E N -0.144 120.019 120.200 -0.061 0.000 2.150 721 E HA -0.115 4.235 4.350 0.000 0.000 0.193 721 E C 1.832 178.399 176.600 -0.056 0.000 0.985 721 E CA 1.180 57.532 56.400 -0.080 0.000 0.814 721 E CB 0.038 29.742 29.700 0.008 0.000 0.752 721 E HN 0.588 nan 8.360 nan 0.000 0.466 722 D N 0.296 120.684 120.400 -0.020 0.000 2.117 722 D HA -0.089 4.551 4.640 0.000 0.000 0.198 722 D C 1.967 178.330 176.300 0.104 0.000 0.982 722 D CA 0.727 54.718 54.000 -0.016 0.000 0.828 722 D CB -0.142 40.646 40.800 -0.019 0.000 0.967 722 D HN 0.180 nan 8.370 nan 0.000 0.464 723 L N -0.099 121.162 121.223 0.063 0.000 2.046 723 L HA -0.162 4.178 4.340 0.000 0.000 0.208 723 L C 2.380 179.212 176.870 -0.064 0.000 1.077 723 L CA 0.764 55.627 54.840 0.039 0.000 0.747 723 L CB -0.415 41.526 42.059 -0.197 0.000 0.896 723 L HN -0.038 nan 8.230 nan 0.000 0.432 724 F N 0.848 120.462 119.950 -0.561 0.000 2.333 724 F HA -0.156 4.371 4.527 0.000 0.000 0.300 724 F C 2.364 178.034 175.800 -0.217 0.000 1.083 724 F CA 1.032 58.629 58.000 -0.671 0.000 1.395 724 F CB -0.605 38.065 39.000 -0.550 0.000 1.056 724 F HN 0.032 nan 8.300 nan 0.000 0.529 725 K N -0.307 120.139 120.400 0.077 0.000 2.288 725 K HA 0.190 4.510 4.320 0.000 0.000 0.201 725 K C 1.239 177.911 176.600 0.120 0.000 1.048 725 K CA 0.568 56.895 56.287 0.067 0.000 0.956 725 K CB -0.354 32.153 32.500 0.012 0.000 0.746 725 K HN 0.336 nan 8.250 nan 0.000 0.461 726 G N -0.135 108.795 108.800 0.217 0.000 2.725 726 G HA2 0.039 3.999 3.960 0.000 0.000 0.220 726 G HA3 0.039 3.999 3.960 0.000 0.000 0.220 726 G C 0.252 175.281 174.900 0.215 0.000 1.357 726 G CA -0.428 44.830 45.100 0.264 0.000 0.866 726 G HN 0.640 nan 8.290 nan 0.000 0.548 727 G N -2.934 105.963 108.800 0.162 0.000 2.460 727 G HA2 0.518 4.478 3.960 0.000 0.000 0.207 727 G HA3 0.518 4.478 3.960 0.000 0.000 0.207 727 G C -0.155 174.820 174.900 0.125 0.000 1.170 727 G CA 0.627 45.809 45.100 0.138 0.000 1.151 727 G HN 2.368 nan 8.290 nan 0.000 0.575 728 T N 0.437 115.079 114.554 0.146 0.000 2.933 728 T HA 0.659 5.009 4.350 0.000 0.000 0.305 728 T C -0.480 174.258 174.700 0.062 0.000 1.092 728 T CA -0.295 61.850 62.100 0.075 0.000 1.008 728 T CB 1.718 70.618 68.868 0.054 0.000 1.102 728 T HN 0.656 nan 8.240 nan 0.000 0.469 729 I N 2.634 123.164 120.570 -0.067 0.000 2.406 729 I HA 0.427 4.597 4.170 0.000 0.000 0.290 729 I C -0.096 175.981 176.117 -0.066 0.000 0.999 729 I CA -0.831 60.374 61.300 -0.159 0.000 1.124 729 I CB 1.730 39.499 38.000 -0.385 0.000 1.289 729 I HN 0.281 nan 8.210 nan 0.000 0.441 730 K N 5.523 125.908 120.400 -0.024 0.000 2.206 730 K HA 0.665 4.985 4.320 0.000 0.000 0.264 730 K C -1.257 175.348 176.600 0.008 0.000 0.967 730 K CA -0.696 55.593 56.287 0.002 0.000 0.844 730 K CB 2.598 35.112 32.500 0.023 0.000 1.099 730 K HN 0.273 nan 8.250 nan 0.000 0.441 731 V N 2.883 122.805 119.914 0.014 0.000 2.409 731 V HA 0.146 4.266 4.120 0.000 0.000 0.290 731 V C -0.437 175.675 176.094 0.030 0.000 1.017 731 V CA -0.965 61.352 62.300 0.029 0.000 0.841 731 V CB 1.463 33.305 31.823 0.032 0.000 1.003 731 V HN 0.724 nan 8.190 nan 0.000 0.426 735 N N 1.871 120.512 118.700 -0.098 0.000 2.398 735 N HA 0.130 4.870 4.740 0.000 0.000 0.188 735 N C -0.025 175.475 175.510 -0.017 0.000 1.122 735 N CA 0.114 53.072 53.050 -0.153 0.000 0.866 735 N CB -0.100 38.306 38.487 -0.135 0.000 0.970 735 N HN 0.355 nan 8.380 nan 0.000 0.462 736 R N 0.822 121.299 120.500 -0.038 0.000 2.686 736 R HA 0.505 4.845 4.340 0.000 0.000 0.286 736 R C -2.737 173.253 176.300 -0.516 0.000 0.969 736 R CA -2.006 53.948 56.100 -0.243 0.000 0.898 736 R CB 1.602 31.779 30.300 -0.205 0.000 1.183 736 R HN 0.111 nan 8.270 nan 0.000 0.456 737 P HA 0.059 nan 4.420 nan 0.000 0.275 737 P C -0.525 176.462 177.300 -0.521 0.000 1.228 737 P CA -0.360 62.148 63.100 -0.987 0.000 0.786 737 P CB 0.620 31.643 31.700 -1.127 0.000 0.927 738 N N 2.600 121.118 118.700 -0.303 0.000 2.485 738 N HA 0.102 4.842 4.740 0.000 0.000 0.243 738 N C 0.341 175.664 175.510 -0.312 0.000 0.987 738 N CA -0.314 52.599 53.050 -0.229 0.000 0.940 738 N CB -0.120 38.324 38.487 -0.072 0.000 1.122 738 N HN 0.095 nan 8.380 nan 0.000 0.509 739 L N 3.362 124.276 121.223 -0.516 0.000 2.599 739 L HA 0.195 4.535 4.340 0.000 0.000 0.230 739 L C 1.029 177.756 176.870 -0.238 0.000 1.141 739 L CA 0.673 55.053 54.840 -0.766 0.000 0.877 739 L CB -0.576 41.002 42.059 -0.801 0.000 1.009 739 L HN 0.592 nan 8.230 nan 0.000 0.447 740 N N -1.265 117.378 118.700 -0.096 0.000 2.322 740 N HA 0.076 4.816 4.740 0.000 0.000 0.181 740 N C 0.753 176.312 175.510 0.081 0.000 1.088 740 N CA -0.139 52.916 53.050 0.008 0.000 0.885 740 N CB 0.442 38.916 38.487 -0.021 0.000 1.013 740 N HN 0.116 nan 8.380 nan 0.000 0.472 741 R N 0.659 121.226 120.500 0.111 0.000 2.308 741 R HA 0.329 4.669 4.340 0.000 0.000 0.305 741 R C 0.137 176.547 176.300 0.184 0.000 1.053 741 R CA 0.348 56.523 56.100 0.126 0.000 0.957 741 R CB 0.517 30.883 30.300 0.110 0.000 1.022 741 R HN 0.175 nan 8.270 nan 0.000 0.461 742 G N 2.748 111.622 108.800 0.123 0.000 2.212 742 G HA2 -0.270 3.690 3.960 0.000 0.000 0.255 742 G HA3 -0.270 3.690 3.960 0.000 0.000 0.255 742 G C 0.358 175.328 174.900 0.117 0.000 1.062 742 G CA 0.586 45.751 45.100 0.108 0.000 0.815 742 G HN 0.762 nan 8.290 nan 0.000 0.497 743 T N -3.774 110.854 114.554 0.122 0.000 3.043 743 T HA 0.486 4.836 4.350 0.000 0.000 0.272 743 T C 0.790 175.540 174.700 0.084 0.000 0.990 743 T CA 0.686 62.862 62.100 0.126 0.000 0.897 743 T CB 0.826 69.804 68.868 0.183 0.000 1.111 743 T HN 0.409 nan 8.240 nan 0.000 0.529 744 K N 1.634 122.072 120.400 0.063 0.000 2.098 744 K HA 0.364 4.684 4.320 0.000 0.000 0.257 744 K C 1.259 177.883 176.600 0.041 0.000 0.999 744 K CA -0.671 55.644 56.287 0.047 0.000 0.924 744 K CB 1.393 33.914 32.500 0.036 0.000 1.028 744 K HN 0.252 nan 8.250 nan 0.000 0.466 745 E N 1.786 122.007 120.200 0.034 0.000 2.097 745 E HA -0.262 4.088 4.350 0.000 0.000 0.196 745 E C 1.704 178.328 176.600 0.040 0.000 1.000 745 E CA 2.269 58.687 56.400 0.029 0.000 0.804 745 E CB 0.057 29.770 29.700 0.022 0.000 0.740 745 E HN 0.778 nan 8.360 nan 0.000 0.454 746 E N 0.302 120.529 120.200 0.045 0.000 2.472 746 E HA -0.086 4.264 4.350 0.000 0.000 0.200 746 E C 0.123 176.776 176.600 0.089 0.000 1.046 746 E CA 0.348 56.788 56.400 0.065 0.000 0.871 746 E CB 0.043 29.770 29.700 0.045 0.000 0.806 746 E HN 0.087 nan 8.360 nan 0.000 0.533 750 Y N 1.106 121.259 120.300 -0.245 0.000 2.610 750 Y HA 0.485 5.035 4.550 0.000 0.000 0.332 750 Y C -0.323 175.639 175.900 0.105 0.000 1.201 750 Y CA 1.097 59.171 58.100 -0.043 0.000 1.465 750 Y CB 0.434 38.892 38.460 -0.003 0.000 1.283 750 Y HN 0.234 nan 8.280 nan 0.000 0.563 751 S N 7.257 122.573 115.700 -0.640 0.000 2.571 751 S HA 0.170 4.640 4.470 0.000 0.000 0.284 751 S C 0.096 174.261 174.600 -0.724 0.000 1.128 751 S CA -0.799 57.086 58.200 -0.524 0.000 0.970 751 S CB 1.015 64.089 63.200 -0.211 0.000 1.039 751 S HN 0.760 nan 8.310 nan 0.000 0.485 752 F N 3.163 122.793 119.950 -0.533 0.000 2.154 752 F HA -0.131 4.396 4.527 0.000 0.000 0.301 752 F C 2.261 178.011 175.800 -0.083 0.000 1.087 752 F CA 1.687 59.618 58.000 -0.115 0.000 1.274 752 F CB -0.618 38.482 39.000 0.166 0.000 1.009 752 F HN 0.558 nan 8.300 nan 0.000 0.485 753 S N -0.293 115.306 115.700 -0.169 0.000 2.419 753 S HA -0.159 4.311 4.470 0.000 0.000 0.233 753 S C 1.898 176.377 174.600 -0.203 0.000 1.016 753 S CA 1.179 59.245 58.200 -0.223 0.000 0.974 753 S CB -0.165 62.958 63.200 -0.128 0.000 0.786 753 S HN 0.416 nan 8.310 nan 0.000 0.492 754 K N 0.832 121.118 120.400 -0.191 0.000 2.186 754 K HA 0.028 4.348 4.320 0.000 0.000 0.202 754 K C 2.163 178.702 176.600 -0.101 0.000 1.052 754 K CA 0.651 56.854 56.287 -0.140 0.000 0.965 754 K CB -0.010 32.407 32.500 -0.140 0.000 0.746 754 K HN 0.379 nan 8.250 nan 0.000 0.457 755 E N 1.209 121.350 120.200 -0.097 0.000 2.007 755 E HA -0.131 4.219 4.350 0.000 0.000 0.194 755 E C 0.587 177.185 176.600 -0.003 0.000 0.999 755 E CA 0.657 57.091 56.400 0.057 0.000 0.811 755 E CB 0.057 29.945 29.700 0.314 0.000 0.762 755 E HN 0.087 nan 8.360 nan 0.000 0.450 756 L N 0.000 121.129 121.223 -0.156 0.000 2.949 756 L HA 0.000 4.340 4.340 0.000 0.000 0.249 756 L CA 0.000 54.725 54.840 -0.191 0.000 0.813 756 L CB 0.000 41.797 42.059 -0.437 0.000 0.961 756 L HN 0.000 nan 8.230 nan 0.000 0.502