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 3dhu_1_B DATA FIRST_RESID 6 DATA SEQUENCE QTQLRNEMIY SVFVRNYSEA GNFAGVTADL QRIKDLGTDI LWLLPINPIG DATA SEQUENCE EVNRKGTLGS PYAIKDYRGI NPEYGTLADF KALTDRAHEL GMKVMLDIVY DATA SEQUENCE NHTSPDSVLA TEHPEWFYHD XXXXLTNKVG DWSDVKDLDY GHHELWQYQI DATA SEQUENCE DTLLYWSQFV DGYRCDVAPL VPLDFWLEAR KQVNAKYPET LWLAESAGSG DATA SEQUENCE FIEELRSQGY TGLSDSELYQ AFDMTYDYDV FGDFKDYWQG RSTVERYVDL DATA SEQUENCE LQRQDATFPG NYVKMRFLEN HDNARMMSLM HSKAEAVNNL TWIFMQRGIP DATA SEQUENCE LIYNGQEFLA EHQPSLFDRD TMVADRHGDV TPLIQKLVTI KQLPLLRAAD DATA SEQUENCE YQLAVVEEGI VKITYRAAGE ALTAWIPLKG QVTAVATKLA AGSYQNLLTD DATA SEQUENCE GPTEVVDGKL TVDGQPVLIK YV 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.963 176.000 -0.061 0.000 1.003 6 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 6 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 7 T N -0.938 113.573 114.554 -0.072 0.000 3.118 7 T HA 0.005 4.357 4.350 0.002 0.000 0.260 7 T C 1.661 176.299 174.700 -0.104 0.000 1.139 7 T CA 1.211 63.249 62.100 -0.105 0.000 1.085 7 T CB -0.085 68.723 68.868 -0.100 0.000 0.934 7 T HN 0.614 nan 8.240 nan 0.000 0.518 8 Q N 0.537 120.289 119.800 -0.080 0.000 2.226 8 Q HA 0.080 4.422 4.340 0.002 0.000 0.204 8 Q C 2.086 178.033 176.000 -0.090 0.000 0.975 8 Q CA 1.141 56.898 55.803 -0.077 0.000 0.866 8 Q CB -0.537 28.166 28.738 -0.058 0.000 0.915 8 Q HN 0.540 nan 8.270 nan 0.000 0.440 9 L N 0.219 121.386 121.223 -0.094 0.000 2.265 9 L HA -0.168 4.174 4.340 0.002 0.000 0.215 9 L C 2.077 178.861 176.870 -0.143 0.000 1.117 9 L CA 0.961 55.737 54.840 -0.107 0.000 0.782 9 L CB -0.258 41.741 42.059 -0.100 0.000 0.914 9 L HN 0.137 nan 8.230 nan 0.000 0.441 10 R N -0.015 120.388 120.500 -0.162 0.000 2.316 10 R HA -0.069 4.273 4.340 0.002 0.000 0.202 10 R C 0.947 177.142 176.300 -0.175 0.000 1.029 10 R CA 0.753 56.734 56.100 -0.197 0.000 1.018 10 R CB -0.368 29.800 30.300 -0.220 0.000 0.888 10 R HN 0.503 nan 8.270 nan 0.000 0.471 11 N N 0.164 118.783 118.700 -0.136 0.000 2.230 11 N HA 0.032 4.774 4.740 0.002 0.000 0.202 11 N C -0.480 174.985 175.510 -0.075 0.000 1.119 11 N CA 0.022 53.009 53.050 -0.104 0.000 0.851 11 N CB 0.589 39.023 38.487 -0.088 0.000 0.990 11 N HN 0.190 nan 8.380 nan 0.000 0.497 12 E N 0.134 120.275 120.200 -0.098 0.000 2.370 12 E HA 0.442 4.793 4.350 0.002 0.000 0.259 12 E C -0.860 175.671 176.600 -0.115 0.000 0.947 12 E CA -0.830 55.522 56.400 -0.080 0.000 0.809 12 E CB 1.994 31.646 29.700 -0.080 0.000 1.300 12 E HN -0.074 nan 8.360 nan 0.000 0.419 13 M N 1.714 121.266 119.600 -0.081 0.000 2.433 13 M HA 0.437 4.918 4.480 0.002 0.000 0.290 13 M C -2.064 174.212 176.300 -0.040 0.000 1.173 13 M CA -0.531 54.702 55.300 -0.111 0.000 0.905 13 M CB 1.629 34.201 32.600 -0.046 0.000 1.692 13 M HN 0.566 nan 8.290 nan 0.000 0.462 14 I N 3.774 124.319 120.570 -0.041 0.000 2.359 14 I HA 0.312 4.483 4.170 0.002 0.000 0.294 14 I C -1.451 174.750 176.117 0.139 0.000 0.987 14 I CA -0.731 60.597 61.300 0.046 0.000 1.225 14 I CB 1.560 39.573 38.000 0.022 0.000 1.366 14 I HN 0.592 nan 8.210 nan 0.000 0.466 15 Y N 5.192 125.511 120.300 0.031 0.000 2.352 15 Y HA 0.441 4.992 4.550 0.002 0.000 0.339 15 Y C -0.028 175.881 175.900 0.016 0.000 0.992 15 Y CA -0.373 57.740 58.100 0.022 0.000 1.100 15 Y CB 1.801 40.256 38.460 -0.007 0.000 1.192 15 Y HN 0.502 nan 8.280 nan 0.000 0.458 16 S N 5.061 120.526 115.700 -0.392 0.000 2.449 16 S HA 0.720 5.191 4.470 0.002 0.000 0.310 16 S C -1.644 172.630 174.600 -0.544 0.000 1.096 16 S CA -0.532 57.380 58.200 -0.479 0.000 1.095 16 S CB 0.465 63.369 63.200 -0.493 0.000 1.007 16 S HN 0.480 nan 8.310 nan 0.000 0.474 17 V N 6.166 125.804 119.914 -0.459 0.000 2.409 17 V HA 0.463 4.585 4.120 0.002 0.000 0.291 17 V C -0.772 175.227 176.094 -0.159 0.000 1.020 17 V CA -0.777 61.359 62.300 -0.273 0.000 0.848 17 V CB 1.301 32.970 31.823 -0.257 0.000 0.990 17 V HN 0.877 nan 8.190 nan 0.000 0.430 18 F N 5.769 125.616 119.950 -0.173 0.000 2.377 18 F HA 0.383 4.911 4.527 0.002 0.000 0.360 18 F C 1.074 176.810 175.800 -0.107 0.000 1.147 18 F CA -0.538 57.398 58.000 -0.106 0.000 1.170 18 F CB 0.852 39.863 39.000 0.018 0.000 1.339 18 F HN 0.304 nan 8.300 nan 0.000 0.552 19 V N 6.041 126.017 119.914 0.103 0.000 2.392 19 V HA -0.295 3.826 4.120 0.002 0.000 0.249 19 V C 2.688 178.622 176.094 -0.267 0.000 1.059 19 V CA 2.240 64.345 62.300 -0.324 0.000 1.051 19 V CB -0.707 30.494 31.823 -1.038 0.000 0.658 19 V HN 0.731 nan 8.190 nan 0.000 0.455 20 R N 0.371 120.835 120.500 -0.060 0.000 2.103 20 R HA -0.197 4.144 4.340 0.002 0.000 0.242 20 R C 1.755 177.914 176.300 -0.235 0.000 1.142 20 R CA 2.089 58.172 56.100 -0.028 0.000 0.960 20 R CB -0.117 30.155 30.300 -0.046 0.000 0.858 20 R HN 0.525 nan 8.270 nan 0.000 0.439 21 N N -0.968 117.477 118.700 -0.425 0.000 2.220 21 N HA -0.062 4.679 4.740 0.002 0.000 0.195 21 N C 0.904 176.322 175.510 -0.152 0.000 1.123 21 N CA 0.149 52.990 53.050 -0.348 0.000 0.874 21 N CB 0.073 38.219 38.487 -0.569 0.000 0.995 21 N HN 0.253 nan 8.380 nan 0.000 0.498 22 Y N 2.044 122.231 120.300 -0.188 0.000 2.224 22 Y HA -0.109 4.443 4.550 0.002 0.000 0.289 22 Y C 0.951 176.805 175.900 -0.077 0.000 1.146 22 Y CA 0.934 58.968 58.100 -0.110 0.000 1.182 22 Y CB 0.231 38.641 38.460 -0.084 0.000 0.983 22 Y HN -0.024 nan 8.280 nan 0.000 0.524 23 S N -1.433 114.289 115.700 0.035 0.000 2.632 23 S HA 0.282 4.754 4.470 0.002 0.000 0.289 23 S C 0.485 175.062 174.600 -0.040 0.000 1.115 23 S CA -0.775 57.419 58.200 -0.011 0.000 0.889 23 S CB 1.710 64.967 63.200 0.095 0.000 1.116 23 S HN 0.253 nan 8.310 nan 0.000 0.486 24 E N 1.110 121.282 120.200 -0.046 0.000 2.085 24 E HA -0.152 4.200 4.350 0.002 0.000 0.194 24 E C 2.221 178.804 176.600 -0.027 0.000 0.994 24 E CA 1.626 58.000 56.400 -0.044 0.000 0.801 24 E CB -0.692 28.983 29.700 -0.041 0.000 0.743 24 E HN 0.790 nan 8.360 nan 0.000 0.453 25 A N 0.454 123.267 122.820 -0.013 0.000 1.930 25 A HA 0.054 4.375 4.320 0.002 0.000 0.217 25 A C 1.886 179.467 177.584 -0.005 0.000 1.175 25 A CA 1.670 53.705 52.037 -0.004 0.000 0.627 25 A CB -0.631 18.373 19.000 0.006 0.000 0.815 25 A HN 0.359 nan 8.150 nan 0.000 0.443 26 G N -0.175 108.617 108.800 -0.013 0.000 2.225 26 G HA2 -0.236 3.725 3.960 0.002 0.000 0.264 26 G HA3 -0.236 3.725 3.960 0.002 0.000 0.264 26 G C -0.260 174.614 174.900 -0.044 0.000 1.060 26 G CA 0.585 45.667 45.100 -0.030 0.000 0.833 26 G HN 1.197 nan 8.290 nan 0.000 0.498 27 N N -1.600 117.051 118.700 -0.082 0.000 2.577 27 N HA 0.708 5.450 4.740 0.002 0.000 0.285 27 N C 0.737 176.141 175.510 -0.177 0.000 1.309 27 N CA -1.654 51.311 53.050 -0.142 0.000 0.798 27 N CB 0.212 38.681 38.487 -0.028 0.000 1.463 27 N HN -0.150 nan 8.380 nan 0.000 0.518 28 F N 0.104 120.015 119.950 -0.065 0.000 2.120 28 F HA -0.059 4.469 4.527 0.002 0.000 0.300 28 F C 2.485 178.245 175.800 -0.066 0.000 1.095 28 F CA 1.867 59.819 58.000 -0.078 0.000 1.249 28 F CB -1.230 37.783 39.000 0.022 0.000 0.995 28 F HN 0.733 nan 8.300 nan 0.000 0.480 29 A N 0.229 123.144 122.820 0.158 0.000 1.933 29 A HA -0.040 4.281 4.320 0.002 0.000 0.218 29 A C 2.618 180.235 177.584 0.055 0.000 1.175 29 A CA 1.639 53.728 52.037 0.087 0.000 0.628 29 A CB -1.579 17.465 19.000 0.074 0.000 0.814 29 A HN 0.406 nan 8.150 nan 0.000 0.444 30 G N -0.721 108.111 108.800 0.053 0.000 2.450 30 G HA2 -0.091 3.871 3.960 0.002 0.000 0.220 30 G HA3 -0.091 3.871 3.960 0.002 0.000 0.220 30 G C 1.422 176.389 174.900 0.112 0.000 1.130 30 G CA 1.360 46.510 45.100 0.084 0.000 0.760 30 G HN 0.344 nan 8.290 nan 0.000 0.557 31 V N 0.487 120.396 119.914 -0.009 0.000 2.331 31 V HA -0.095 4.027 4.120 0.002 0.000 0.242 31 V C 3.054 179.088 176.094 -0.101 0.000 1.034 31 V CA 2.100 64.286 62.300 -0.189 0.000 1.027 31 V CB -0.906 30.727 31.823 -0.316 0.000 0.667 31 V HN 0.342 nan 8.190 nan 0.000 0.457 32 T N 1.207 115.727 114.554 -0.057 0.000 2.653 32 T HA -0.282 4.070 4.350 0.002 0.000 0.268 32 T C 2.015 176.697 174.700 -0.031 0.000 1.035 32 T CA 1.937 64.001 62.100 -0.059 0.000 1.154 32 T CB -0.552 68.291 68.868 -0.043 0.000 0.862 32 T HN 0.557 nan 8.240 nan 0.000 0.441 33 A N 0.836 123.658 122.820 0.003 0.000 2.076 33 A HA -0.119 4.202 4.320 0.002 0.000 0.220 33 A C 1.925 179.524 177.584 0.026 0.000 1.160 33 A CA 1.789 53.836 52.037 0.017 0.000 0.653 33 A CB -0.329 18.691 19.000 0.034 0.000 0.801 33 A HN 0.435 nan 8.150 nan 0.000 0.455 34 D N -1.619 118.805 120.400 0.041 0.000 2.479 34 D HA 0.259 4.901 4.640 0.002 0.000 0.218 34 D C 1.327 177.637 176.300 0.017 0.000 1.177 34 D CA -0.154 53.889 54.000 0.073 0.000 0.830 34 D CB -0.070 40.863 40.800 0.221 0.000 1.014 34 D HN 0.331 nan 8.370 nan 0.000 0.503 35 L N 0.101 121.303 121.223 -0.035 0.000 2.191 35 L HA -0.161 4.180 4.340 0.002 0.000 0.212 35 L C 2.250 179.080 176.870 -0.066 0.000 1.103 35 L CA 0.916 55.712 54.840 -0.074 0.000 0.769 35 L CB -0.145 41.858 42.059 -0.093 0.000 0.908 35 L HN 0.115 nan 8.230 nan 0.000 0.438 36 Q N 0.546 120.321 119.800 -0.042 0.000 2.096 36 Q HA -0.247 4.095 4.340 0.002 0.000 0.204 36 Q C 2.265 178.239 176.000 -0.044 0.000 0.982 36 Q CA 1.722 57.502 55.803 -0.038 0.000 0.850 36 Q CB -0.174 28.550 28.738 -0.023 0.000 0.901 36 Q HN 0.252 nan 8.270 nan 0.000 0.422 37 R N -0.390 120.093 120.500 -0.029 0.000 2.081 37 R HA -0.106 4.235 4.340 0.002 0.000 0.235 37 R C 2.221 178.454 176.300 -0.112 0.000 1.131 37 R CA 1.612 57.694 56.100 -0.031 0.000 0.960 37 R CB -0.355 29.965 30.300 0.033 0.000 0.856 37 R HN 0.402 nan 8.270 nan 0.000 0.436 38 I N 1.177 121.650 120.570 -0.163 0.000 2.226 38 I HA -0.292 3.879 4.170 0.002 0.000 0.245 38 I C 2.439 178.411 176.117 -0.241 0.000 1.100 38 I CA 1.323 62.421 61.300 -0.337 0.000 1.374 38 I CB -0.304 37.497 38.000 -0.331 0.000 1.057 38 I HN 0.136 nan 8.210 nan 0.000 0.413 39 K N 1.335 121.650 120.400 -0.142 0.000 2.026 39 K HA -0.201 4.121 4.320 0.002 0.000 0.208 39 K C 1.556 178.106 176.600 -0.083 0.000 1.048 39 K CA 1.891 58.120 56.287 -0.097 0.000 0.929 39 K CB -0.513 31.945 32.500 -0.069 0.000 0.713 39 K HN 0.168 nan 8.250 nan 0.000 0.439 40 D N 0.266 120.620 120.400 -0.077 0.000 2.218 40 D HA -0.126 4.516 4.640 0.002 0.000 0.204 40 D C 1.725 177.986 176.300 -0.065 0.000 0.976 40 D CA 0.779 54.745 54.000 -0.058 0.000 0.853 40 D CB -0.160 40.614 40.800 -0.043 0.000 0.939 40 D HN 0.202 nan 8.370 nan 0.000 0.481 41 L N -0.167 120.994 121.223 -0.104 0.000 2.265 41 L HA 0.026 4.367 4.340 0.002 0.000 0.215 41 L C 1.446 178.284 176.870 -0.053 0.000 1.117 41 L CA 1.809 56.587 54.840 -0.105 0.000 0.782 41 L CB -0.099 41.840 42.059 -0.200 0.000 0.914 41 L HN 0.226 nan 8.230 nan 0.000 0.441 42 G N -2.116 106.654 108.800 -0.049 0.000 2.164 42 G HA2 -0.209 3.753 3.960 0.002 0.000 0.154 42 G HA3 -0.209 3.753 3.960 0.002 0.000 0.154 42 G C 0.369 175.271 174.900 0.004 0.000 1.014 42 G CA 0.078 45.175 45.100 -0.005 0.000 0.683 42 G HN 0.309 nan 8.290 nan 0.000 0.500 43 T N 1.528 116.062 114.554 -0.034 0.000 2.853 43 T HA 0.329 4.680 4.350 0.002 0.000 0.298 43 T C 0.905 175.599 174.700 -0.011 0.000 0.978 43 T CA 0.567 62.659 62.100 -0.014 0.000 1.152 43 T CB 1.210 70.041 68.868 -0.062 0.000 0.914 43 T HN 0.212 nan 8.240 nan 0.000 0.539 44 D N 2.062 122.462 120.400 0.001 0.000 2.338 44 D HA 0.150 4.792 4.640 0.002 0.000 0.224 44 D C 0.546 176.842 176.300 -0.007 0.000 0.967 44 D CA 0.735 54.728 54.000 -0.011 0.000 0.896 44 D CB 0.641 41.427 40.800 -0.023 0.000 1.028 44 D HN 0.448 nan 8.370 nan 0.000 0.493 45 I N 1.838 122.413 120.570 0.009 0.000 2.447 45 I HA 0.189 4.361 4.170 0.002 0.000 0.287 45 I C -1.000 175.160 176.117 0.073 0.000 1.023 45 I CA -0.880 60.431 61.300 0.018 0.000 1.083 45 I CB 2.617 40.615 38.000 -0.004 0.000 1.245 45 I HN -0.178 nan 8.210 nan 0.000 0.434 46 L N 7.679 128.938 121.223 0.061 0.000 2.255 46 L HA 0.439 4.780 4.340 0.002 0.000 0.289 46 L C -1.106 175.838 176.870 0.123 0.000 1.046 46 L CA -0.029 54.865 54.840 0.090 0.000 0.816 46 L CB 0.601 42.669 42.059 0.015 0.000 1.197 46 L HN 0.626 nan 8.230 nan 0.000 0.427 47 W N 7.867 129.144 121.300 -0.038 0.000 2.329 47 W HA 0.569 5.231 4.660 0.002 0.000 0.312 47 W C -1.770 174.713 176.519 -0.059 0.000 1.054 47 W CA -1.574 55.731 57.345 -0.067 0.000 1.245 47 W CB 0.614 30.027 29.460 -0.079 0.000 1.255 47 W HN 0.407 nan 8.180 nan 0.000 0.436 48 L N 7.690 128.908 121.223 -0.009 0.000 2.292 48 L HA 0.296 4.638 4.340 0.002 0.000 0.284 48 L C 0.956 177.657 176.870 -0.280 0.000 1.065 48 L CA -1.018 53.705 54.840 -0.196 0.000 0.806 48 L CB 0.630 42.685 42.059 -0.007 0.000 1.175 48 L HN 0.295 nan 8.230 nan 0.000 0.431 49 L N 3.080 124.020 121.223 -0.471 0.000 2.472 49 L HA 0.085 4.427 4.340 0.002 0.000 0.273 49 L C -1.929 174.806 176.870 -0.225 0.000 1.254 49 L CA -1.456 53.146 54.840 -0.396 0.000 0.823 49 L CB -0.338 41.310 42.059 -0.685 0.000 1.096 49 L HN 0.315 nan 8.230 nan 0.000 0.521 50 P HA -0.046 nan 4.420 nan 0.000 0.265 50 P C 0.296 177.543 177.300 -0.089 0.000 1.187 50 P CA 0.526 63.463 63.100 -0.272 0.000 0.766 50 P CB 0.293 31.707 31.700 -0.477 0.000 0.820 51 I N -1.319 119.210 120.570 -0.067 0.000 3.936 51 I HA 0.328 4.500 4.170 0.002 0.000 0.330 51 I C -0.309 175.771 176.117 -0.061 0.000 1.509 51 I CA -0.451 60.897 61.300 0.080 0.000 1.126 51 I CB -0.159 37.910 38.000 0.115 0.000 1.115 51 I HN 0.080 nan 8.210 nan 0.000 0.424 52 N N 1.950 120.588 118.700 -0.104 0.000 2.477 52 N HA 0.494 5.235 4.740 0.002 0.000 0.284 52 N C -2.748 172.713 175.510 -0.081 0.000 1.182 52 N CA -1.599 51.433 53.050 -0.030 0.000 0.949 52 N CB 0.625 39.143 38.487 0.051 0.000 1.204 52 N HN -0.073 nan 8.380 nan 0.000 0.526 53 P HA 0.050 nan 4.420 nan 0.000 0.266 53 P C -0.755 176.508 177.300 -0.061 0.000 1.195 53 P CA 0.442 63.506 63.100 -0.059 0.000 0.768 53 P CB 0.513 32.206 31.700 -0.013 0.000 0.838 54 I N 1.722 122.250 120.570 -0.069 0.000 2.392 54 I HA 0.336 4.507 4.170 0.002 0.000 0.295 54 I C 1.272 177.377 176.117 -0.020 0.000 0.985 54 I CA -0.615 60.659 61.300 -0.043 0.000 1.221 54 I CB 1.315 39.290 38.000 -0.042 0.000 1.366 54 I HN 0.350 nan 8.210 nan 0.000 0.467 55 G N 3.778 112.575 108.800 -0.005 0.000 2.464 55 G HA2 -0.015 3.946 3.960 0.002 0.000 0.231 55 G HA3 -0.015 3.946 3.960 0.002 0.000 0.231 55 G C 0.322 175.224 174.900 0.003 0.000 1.267 55 G CA -0.027 45.072 45.100 -0.000 0.000 0.863 55 G HN 0.862 nan 8.290 nan 0.000 0.559 56 E N 0.165 120.362 120.200 -0.004 0.000 2.256 56 E HA 0.028 4.380 4.350 0.002 0.000 0.198 56 E C 0.778 177.375 176.600 -0.005 0.000 0.908 56 E CA -0.253 56.145 56.400 -0.004 0.000 0.915 56 E CB 0.375 30.070 29.700 -0.009 0.000 0.890 56 E HN 0.301 nan 8.360 nan 0.000 0.484 57 V N 3.817 123.725 119.914 -0.010 0.000 2.529 57 V HA -0.071 4.051 4.120 0.002 0.000 0.292 57 V C 0.417 176.508 176.094 -0.006 0.000 1.028 57 V CA 0.116 62.408 62.300 -0.012 0.000 1.074 57 V CB 0.159 31.969 31.823 -0.022 0.000 0.958 57 V HN 0.422 nan 8.190 nan 0.000 0.481 58 N N 1.711 120.407 118.700 -0.007 0.000 2.708 58 N HA -0.212 4.530 4.740 0.002 0.000 0.251 58 N C 0.649 176.155 175.510 -0.006 0.000 1.123 58 N CA 1.228 54.274 53.050 -0.007 0.000 0.739 58 N CB -0.707 37.779 38.487 -0.002 0.000 1.113 58 N HN 0.878 nan 8.380 nan 0.000 0.561 59 R N 1.633 122.133 120.500 0.000 0.000 2.638 59 R HA 0.028 4.369 4.340 0.002 0.000 0.268 59 R C -0.086 176.205 176.300 -0.015 0.000 1.006 59 R CA 0.471 56.578 56.100 0.012 0.000 1.088 59 R CB 0.531 30.844 30.300 0.021 0.000 0.950 59 R HN 0.045 nan 8.270 nan 0.000 0.419 60 K N 2.818 123.202 120.400 -0.026 0.000 2.172 60 K HA 0.294 4.615 4.320 0.002 0.000 0.276 60 K C 0.331 176.904 176.600 -0.046 0.000 1.013 60 K CA 0.212 56.400 56.287 -0.165 0.000 0.913 60 K CB 1.622 33.819 32.500 -0.505 0.000 1.055 60 K HN 0.943 nan 8.250 nan 0.000 0.461 61 G N 1.314 110.075 108.800 -0.064 0.000 2.578 61 G HA2 -0.392 3.570 3.960 0.002 0.000 0.275 61 G HA3 -0.392 3.570 3.960 0.002 0.000 0.275 61 G C 0.909 175.853 174.900 0.073 0.000 1.271 61 G CA 0.488 45.623 45.100 0.058 0.000 0.941 61 G HN 0.667 nan 8.290 nan 0.000 0.564 62 T N -1.749 112.863 114.554 0.096 0.000 2.901 62 T HA 0.264 4.616 4.350 0.002 0.000 0.252 62 T C 2.458 177.197 174.700 0.065 0.000 1.035 62 T CA 1.672 63.811 62.100 0.066 0.000 1.142 62 T CB -0.074 68.828 68.868 0.057 0.000 0.869 62 T HN 0.557 nan 8.240 nan 0.000 0.442 63 L N 0.743 122.021 121.223 0.091 0.000 2.513 63 L HA 0.450 4.792 4.340 0.002 0.000 0.222 63 L C 1.357 178.283 176.870 0.093 0.000 1.096 63 L CA 0.155 55.038 54.840 0.071 0.000 0.857 63 L CB -0.584 41.512 42.059 0.061 0.000 1.026 63 L HN 0.699 nan 8.230 nan 0.000 0.469 64 G N 0.523 109.421 108.800 0.162 0.000 2.716 64 G HA2 -0.219 3.742 3.960 0.002 0.000 0.686 64 G HA3 -0.219 3.742 3.960 0.002 0.000 0.686 64 G C -0.284 174.764 174.900 0.246 0.000 1.337 64 G CA -0.223 44.995 45.100 0.196 0.000 0.829 64 G HN 0.126 nan 8.290 nan 0.000 0.599 65 S N 1.831 117.729 115.700 0.331 0.000 2.549 65 S HA 0.559 5.031 4.470 0.002 0.000 0.279 65 S C -0.292 174.366 174.600 0.096 0.000 1.321 65 S CA -0.462 57.877 58.200 0.232 0.000 1.054 65 S CB 1.096 64.494 63.200 0.331 0.000 0.899 65 S HN 0.430 nan 8.310 nan 0.000 0.497 66 P HA -0.046 nan 4.420 nan 0.000 0.221 66 P C 0.012 177.104 177.300 -0.347 0.000 1.145 66 P CA 1.143 64.100 63.100 -0.239 0.000 0.795 66 P CB -0.073 31.356 31.700 -0.452 0.000 0.775 67 Y N -1.083 119.206 120.300 -0.017 0.000 2.490 67 Y HA 0.289 4.840 4.550 0.002 0.000 0.281 67 Y C 1.196 177.160 175.900 0.106 0.000 1.174 67 Y CA -0.197 57.926 58.100 0.038 0.000 1.295 67 Y CB -0.385 38.070 38.460 -0.009 0.000 1.062 67 Y HN -0.156 nan 8.280 nan 0.000 0.522 68 A N 1.104 124.012 122.820 0.146 0.000 2.838 68 A HA 0.491 4.812 4.320 0.002 0.000 0.337 68 A C -0.389 177.231 177.584 0.060 0.000 1.383 68 A CA -0.429 51.681 52.037 0.122 0.000 0.985 68 A CB -0.932 18.125 19.000 0.096 0.000 1.157 68 A HN 0.296 nan 8.150 nan 0.000 0.497 69 I N 1.807 122.408 120.570 0.053 0.000 2.325 69 I HA 0.167 4.338 4.170 0.002 0.000 0.291 69 I C 1.324 177.376 176.117 -0.108 0.000 1.019 69 I CA -0.272 60.999 61.300 -0.048 0.000 1.302 69 I CB 1.731 39.686 38.000 -0.075 0.000 1.401 69 I HN 0.724 nan 8.210 nan 0.000 0.485 70 K N 3.153 123.509 120.400 -0.073 0.000 2.228 70 K HA -0.043 4.278 4.320 0.002 0.000 0.202 70 K C -0.095 176.463 176.600 -0.070 0.000 1.051 70 K CA 1.007 57.258 56.287 -0.060 0.000 0.960 70 K CB 0.349 32.831 32.500 -0.030 0.000 0.743 70 K HN 0.590 nan 8.250 nan 0.000 0.458 71 D N -1.181 119.181 120.400 -0.063 0.000 2.452 71 D HA 0.049 4.690 4.640 0.002 0.000 0.226 71 D C -0.395 175.994 176.300 0.148 0.000 1.366 71 D CA -0.481 53.538 54.000 0.033 0.000 0.986 71 D CB 0.279 41.129 40.800 0.083 0.000 1.420 71 D HN -0.081 nan 8.370 nan 0.000 0.583 72 Y N 1.932 122.419 120.300 0.311 0.000 2.569 72 Y HA 0.032 4.584 4.550 0.002 0.000 0.293 72 Y C 2.039 178.268 175.900 0.548 0.000 1.144 72 Y CA 0.932 59.278 58.100 0.409 0.000 1.321 72 Y CB 0.137 38.896 38.460 0.498 0.000 0.982 72 Y HN 0.283 nan 8.280 nan 0.000 0.558 73 R N -0.895 119.918 120.500 0.521 0.000 2.437 73 R HA 0.272 4.614 4.340 0.002 0.000 0.257 73 R C 0.855 177.320 176.300 0.275 0.000 0.927 73 R CA 0.200 56.492 56.100 0.321 0.000 1.078 73 R CB 0.533 30.827 30.300 -0.010 0.000 1.161 73 R HN 0.171 nan 8.270 nan 0.000 0.529 74 G N 0.105 109.124 108.800 0.365 0.000 2.597 74 G HA2 0.476 4.437 3.960 0.002 0.000 0.317 74 G HA3 0.476 4.437 3.960 0.002 0.000 0.317 74 G C -0.723 174.379 174.900 0.336 0.000 1.230 74 G CA -0.553 44.718 45.100 0.284 0.000 0.996 74 G HN -0.079 nan 8.290 nan 0.000 0.490 75 I N 1.578 122.296 120.570 0.247 0.000 2.336 75 I HA 0.152 4.323 4.170 0.002 0.000 0.292 75 I C -0.082 176.081 176.117 0.076 0.000 0.991 75 I CA -0.979 60.448 61.300 0.211 0.000 1.227 75 I CB 1.346 39.518 38.000 0.287 0.000 1.366 75 I HN 0.391 nan 8.210 nan 0.000 0.466 76 N N 9.432 128.106 118.700 -0.044 0.000 2.386 76 N HA -0.004 4.737 4.740 0.002 0.000 0.273 76 N C -1.764 173.634 175.510 -0.188 0.000 1.331 76 N CA -1.012 51.908 53.050 -0.216 0.000 0.891 76 N CB 0.942 39.095 38.487 -0.557 0.000 1.139 76 N HN 0.286 nan 8.380 nan 0.000 0.487 77 P HA -0.115 nan 4.420 nan 0.000 0.221 77 P C 0.811 178.059 177.300 -0.086 0.000 1.145 77 P CA 0.985 64.053 63.100 -0.054 0.000 0.795 77 P CB 0.283 31.965 31.700 -0.030 0.000 0.775 78 E N -1.533 118.562 120.200 -0.175 0.000 2.130 78 E HA -0.220 4.131 4.350 0.002 0.000 0.196 78 E C 1.239 177.829 176.600 -0.017 0.000 0.998 78 E CA 1.155 57.467 56.400 -0.148 0.000 0.806 78 E CB -0.287 29.224 29.700 -0.316 0.000 0.738 78 E HN 0.367 nan 8.360 nan 0.000 0.459 79 Y N -1.135 118.971 120.300 -0.323 0.000 2.510 79 Y HA 0.222 4.773 4.550 0.002 0.000 0.273 79 Y C 1.407 177.008 175.900 -0.498 0.000 1.119 79 Y CA 0.651 58.349 58.100 -0.669 0.000 1.286 79 Y CB 0.652 38.266 38.460 -1.410 0.000 1.061 79 Y HN 0.110 nan 8.280 nan 0.000 0.542 80 G N -0.147 108.632 108.800 -0.034 0.000 2.348 80 G HA2 -0.035 3.926 3.960 0.002 0.000 0.199 80 G HA3 -0.035 3.926 3.960 0.002 0.000 0.199 80 G C -0.219 174.791 174.900 0.183 0.000 1.235 80 G CA -0.320 44.844 45.100 0.107 0.000 1.264 80 G HN 0.323 nan 8.290 nan 0.000 0.543 81 T N -1.424 113.294 114.554 0.274 0.000 2.927 81 T HA 0.704 5.056 4.350 0.002 0.000 0.286 81 T C 1.487 176.376 174.700 0.315 0.000 1.040 81 T CA 0.093 62.339 62.100 0.245 0.000 1.010 81 T CB 1.721 70.689 68.868 0.166 0.000 1.177 81 T HN 0.910 nan 8.240 nan 0.000 0.546 82 L N 0.450 121.813 121.223 0.233 0.000 2.083 82 L HA -0.037 4.305 4.340 0.002 0.000 0.209 82 L C 2.965 179.915 176.870 0.134 0.000 1.083 82 L CA 2.055 57.011 54.840 0.194 0.000 0.752 82 L CB -1.043 41.117 42.059 0.168 0.000 0.899 82 L HN 0.993 nan 8.230 nan 0.000 0.433 83 A N -0.209 122.687 122.820 0.126 0.000 1.908 83 A HA -0.258 4.063 4.320 0.002 0.000 0.218 83 A C 1.812 179.433 177.584 0.062 0.000 1.181 83 A CA 2.019 54.107 52.037 0.086 0.000 0.627 83 A CB -0.540 18.512 19.000 0.086 0.000 0.818 83 A HN 0.459 nan 8.150 nan 0.000 0.445 84 D N -1.112 119.367 120.400 0.132 0.000 2.117 84 D HA -0.132 4.509 4.640 0.002 0.000 0.197 84 D C 1.614 177.904 176.300 -0.018 0.000 0.987 84 D CA 1.237 55.328 54.000 0.152 0.000 0.829 84 D CB -0.489 40.523 40.800 0.352 0.000 0.961 84 D HN 0.466 nan 8.370 nan 0.000 0.460 85 F N 2.067 121.804 119.950 -0.355 0.000 2.102 85 F HA -0.175 4.353 4.527 0.002 0.000 0.298 85 F C 2.248 177.743 175.800 -0.508 0.000 1.105 85 F CA 1.529 59.007 58.000 -0.870 0.000 1.239 85 F CB -0.167 38.328 39.000 -0.843 0.000 0.991 85 F HN -0.202 nan 8.300 nan 0.000 0.474 86 K N 0.325 120.476 120.400 -0.416 0.000 2.152 86 K HA -0.146 4.175 4.320 0.002 0.000 0.206 86 K C 2.108 178.536 176.600 -0.288 0.000 1.048 86 K CA 1.314 57.387 56.287 -0.357 0.000 0.933 86 K CB -0.425 32.037 32.500 -0.063 0.000 0.721 86 K HN 0.311 nan 8.250 nan 0.000 0.447 87 A N 1.174 123.866 122.820 -0.213 0.000 1.930 87 A HA -0.090 4.232 4.320 0.002 0.000 0.217 87 A C 2.096 179.544 177.584 -0.227 0.000 1.175 87 A CA 1.177 53.121 52.037 -0.155 0.000 0.627 87 A CB -0.543 18.413 19.000 -0.073 0.000 0.815 87 A HN 0.447 nan 8.150 nan 0.000 0.443 88 L N 0.115 121.136 121.223 -0.337 0.000 2.027 88 L HA -0.165 4.176 4.340 0.002 0.000 0.206 88 L C 2.941 179.529 176.870 -0.469 0.000 1.074 88 L CA 2.363 56.981 54.840 -0.370 0.000 0.745 88 L CB -0.517 41.297 42.059 -0.408 0.000 0.898 88 L HN 0.614 nan 8.230 nan 0.000 0.433 89 T N -3.724 110.421 114.554 -0.681 0.000 2.777 89 T HA -0.184 4.168 4.350 0.002 0.000 0.266 89 T C 1.541 175.873 174.700 -0.614 0.000 1.040 89 T CA 1.227 62.884 62.100 -0.738 0.000 1.141 89 T CB -0.611 67.776 68.868 -0.802 0.000 0.868 89 T HN 0.292 nan 8.240 nan 0.000 0.444 90 D N 1.324 121.530 120.400 -0.323 0.000 2.116 90 D HA -0.111 4.530 4.640 0.002 0.000 0.193 90 D C 2.312 178.531 176.300 -0.134 0.000 0.998 90 D CA 1.356 55.272 54.000 -0.139 0.000 0.836 90 D CB -0.388 40.365 40.800 -0.078 0.000 0.951 90 D HN 0.333 nan 8.370 nan 0.000 0.449 91 R N 0.939 121.336 120.500 -0.170 0.000 2.075 91 R HA 0.032 4.374 4.340 0.002 0.000 0.232 91 R C 1.966 178.184 176.300 -0.137 0.000 1.126 91 R CA 1.676 57.700 56.100 -0.126 0.000 0.963 91 R CB -0.774 29.455 30.300 -0.118 0.000 0.858 91 R HN 0.095 nan 8.270 nan 0.000 0.435 92 A N -0.227 122.457 122.820 -0.227 0.000 1.883 92 A HA -0.208 4.114 4.320 0.002 0.000 0.217 92 A C 2.008 179.524 177.584 -0.113 0.000 1.186 92 A CA 1.919 53.829 52.037 -0.212 0.000 0.624 92 A CB -0.984 17.826 19.000 -0.316 0.000 0.822 92 A HN 0.683 nan 8.150 nan 0.000 0.444 93 H N -1.200 117.812 119.070 -0.097 0.000 2.387 93 H HA 0.006 4.564 4.556 0.002 0.000 0.299 93 H C 2.554 177.845 175.328 -0.062 0.000 1.090 93 H CA 1.339 57.340 56.048 -0.077 0.000 1.332 93 H CB 0.077 29.793 29.762 -0.076 0.000 1.386 93 H HN 0.685 nan 8.280 nan 0.000 0.516 94 E N 1.520 121.751 120.200 0.050 0.000 2.106 94 E HA -0.080 4.271 4.350 0.002 0.000 0.192 94 E C 1.960 178.559 176.600 -0.002 0.000 0.984 94 E CA 0.950 57.358 56.400 0.013 0.000 0.806 94 E CB -0.724 28.971 29.700 -0.008 0.000 0.750 94 E HN 0.444 nan 8.360 nan 0.000 0.458 95 L N -1.057 120.157 121.223 -0.015 0.000 2.465 95 L HA 0.232 4.574 4.340 0.002 0.000 0.224 95 L C 1.977 178.838 176.870 -0.014 0.000 1.145 95 L CA 0.642 55.468 54.840 -0.023 0.000 0.834 95 L CB 0.223 42.257 42.059 -0.042 0.000 0.944 95 L HN 0.589 nan 8.230 nan 0.000 0.451 96 G N -0.304 108.500 108.800 0.005 0.000 2.130 96 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 96 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 96 G C 0.104 175.009 174.900 0.007 0.000 0.999 96 G CA -0.165 44.938 45.100 0.005 0.000 0.686 96 G HN 0.198 nan 8.290 nan 0.000 0.515 97 M N -0.317 119.294 119.600 0.018 0.000 2.528 97 M HA 0.518 4.999 4.480 0.002 0.000 0.318 97 M C 0.519 176.857 176.300 0.063 0.000 1.195 97 M CA -0.528 54.778 55.300 0.009 0.000 1.000 97 M CB 1.569 34.153 32.600 -0.027 0.000 1.615 97 M HN 0.046 nan 8.290 nan 0.000 0.469 98 K N 0.822 121.241 120.400 0.032 0.000 2.098 98 K HA 0.608 4.930 4.320 0.002 0.000 0.258 98 K C -1.245 175.355 176.600 -0.000 0.000 0.973 98 K CA -0.650 55.663 56.287 0.045 0.000 0.898 98 K CB 1.698 34.189 32.500 -0.014 0.000 1.057 98 K HN 0.362 nan 8.250 nan 0.000 0.447 99 V N 3.440 123.349 119.914 -0.009 0.000 2.459 99 V HA 0.389 4.511 4.120 0.002 0.000 0.295 99 V C -0.417 175.627 176.094 -0.083 0.000 1.029 99 V CA -0.770 61.491 62.300 -0.065 0.000 0.874 99 V CB 1.425 33.155 31.823 -0.154 0.000 0.985 99 V HN 0.767 nan 8.190 nan 0.000 0.438 100 M N 6.014 125.592 119.600 -0.036 0.000 2.253 100 M HA 0.603 5.085 4.480 0.002 0.000 0.314 100 M C -1.737 174.597 176.300 0.057 0.000 1.019 100 M CA -0.447 54.804 55.300 -0.081 0.000 0.932 100 M CB 1.378 33.938 32.600 -0.067 0.000 1.606 100 M HN 0.520 nan 8.290 nan 0.000 0.430 101 L N 3.057 124.256 121.223 -0.040 0.000 2.343 101 L HA 0.449 4.790 4.340 0.002 0.000 0.275 101 L C -0.100 176.832 176.870 0.104 0.000 1.056 101 L CA -0.830 54.044 54.840 0.056 0.000 0.804 101 L CB 1.324 43.354 42.059 -0.048 0.000 1.203 101 L HN 0.642 nan 8.230 nan 0.000 0.440 102 D N 2.725 123.208 120.400 0.139 0.000 2.317 102 D HA 0.250 4.892 4.640 0.002 0.000 0.252 102 D C -0.608 175.695 176.300 0.005 0.000 1.174 102 D CA -0.184 53.897 54.000 0.134 0.000 0.866 102 D CB 1.103 42.033 40.800 0.217 0.000 1.127 102 D HN 0.092 nan 8.370 nan 0.000 0.467 103 I N 4.228 124.780 120.570 -0.030 0.000 2.339 103 I HA 0.144 4.316 4.170 0.002 0.000 0.290 103 I C 0.162 176.242 176.117 -0.062 0.000 0.994 103 I CA -0.782 60.400 61.300 -0.196 0.000 1.191 103 I CB 1.554 39.313 38.000 -0.402 0.000 1.343 103 I HN 0.071 nan 8.210 nan 0.000 0.458 104 V N 7.851 127.797 119.914 0.053 0.000 2.225 104 V HA 0.181 4.303 4.120 0.002 0.000 0.264 104 V C 0.139 176.460 176.094 0.377 0.000 1.067 104 V CA -0.338 62.096 62.300 0.222 0.000 0.903 104 V CB 0.170 32.172 31.823 0.298 0.000 1.136 104 V HN 0.550 nan 8.190 nan 0.000 0.456 105 Y N 1.314 121.650 120.300 0.061 0.000 2.457 105 Y HA 0.139 4.690 4.550 0.002 0.000 0.263 105 Y C 2.064 177.969 175.900 0.008 0.000 1.164 105 Y CA -0.313 57.776 58.100 -0.019 0.000 1.274 105 Y CB -0.358 38.033 38.460 -0.116 0.000 1.097 105 Y HN 0.571 nan 8.280 nan 0.000 0.523 106 N N 0.426 119.168 118.700 0.070 0.000 2.354 106 N HA -0.088 4.653 4.740 0.002 0.000 0.179 106 N C 0.072 175.690 175.510 0.180 0.000 1.021 106 N CA 0.843 53.946 53.050 0.088 0.000 0.887 106 N CB 0.213 38.759 38.487 0.099 0.000 0.974 106 N HN 0.413 nan 8.380 nan 0.000 0.437 107 H N -4.515 114.745 119.070 0.316 0.000 3.003 107 H HA 0.361 4.918 4.556 0.002 0.000 0.327 107 H C -1.246 174.277 175.328 0.326 0.000 1.353 107 H CA -0.737 55.490 56.048 0.297 0.000 1.142 107 H CB 0.723 30.666 29.762 0.301 0.000 1.864 107 H HN 0.045 nan 8.280 nan 0.000 0.529 108 T N -1.275 113.583 114.554 0.507 0.000 2.888 108 T HA 0.474 4.825 4.350 0.002 0.000 0.288 108 T C 0.251 175.102 174.700 0.251 0.000 1.063 108 T CA -0.310 61.977 62.100 0.313 0.000 1.010 108 T CB 1.487 70.514 68.868 0.265 0.000 1.214 108 T HN 0.852 nan 8.240 nan 0.000 0.533 109 S N 0.611 116.381 115.700 0.117 0.000 2.589 109 S HA 0.287 4.759 4.470 0.002 0.000 0.265 109 S C -1.806 172.812 174.600 0.029 0.000 1.342 109 S CA -0.846 57.393 58.200 0.065 0.000 1.005 109 S CB 0.054 63.268 63.200 0.023 0.000 0.909 109 S HN 0.612 nan 8.310 nan 0.000 0.555 110 P HA -0.027 nan 4.420 nan 0.000 0.222 110 P C 0.400 177.635 177.300 -0.109 0.000 1.147 110 P CA 1.149 64.205 63.100 -0.073 0.000 0.790 110 P CB -0.179 31.492 31.700 -0.048 0.000 0.780 111 D N -1.684 118.676 120.400 -0.067 0.000 2.424 111 D HA 0.021 4.662 4.640 0.002 0.000 0.220 111 D C 0.213 176.479 176.300 -0.058 0.000 1.150 111 D CA -0.219 53.741 54.000 -0.067 0.000 0.831 111 D CB -0.733 40.040 40.800 -0.045 0.000 0.981 111 D HN 0.072 nan 8.370 nan 0.000 0.500 112 S N -0.776 114.893 115.700 -0.052 0.000 2.589 112 S HA 0.114 4.585 4.470 0.002 0.000 0.265 112 S C 1.626 176.211 174.600 -0.025 0.000 1.342 112 S CA -0.525 57.656 58.200 -0.033 0.000 1.005 112 S CB 1.421 64.615 63.200 -0.009 0.000 0.909 112 S HN -0.070 nan 8.310 nan 0.000 0.555 113 V N 1.767 121.680 119.914 -0.001 0.000 2.282 113 V HA -0.211 3.910 4.120 0.002 0.000 0.249 113 V C 2.453 178.553 176.094 0.011 0.000 1.057 113 V CA 2.140 64.450 62.300 0.016 0.000 1.032 113 V CB -1.204 30.663 31.823 0.073 0.000 0.645 113 V HN 0.816 nan 8.190 nan 0.000 0.447 114 L N -0.012 121.247 121.223 0.059 0.000 2.042 114 L HA -0.187 4.155 4.340 0.002 0.000 0.210 114 L C 2.701 179.675 176.870 0.173 0.000 1.076 114 L CA 1.640 56.565 54.840 0.143 0.000 0.749 114 L CB -0.817 41.396 42.059 0.257 0.000 0.893 114 L HN 0.396 nan 8.230 nan 0.000 0.432 115 A N -0.134 122.677 122.820 -0.014 0.000 2.015 115 A HA -0.184 4.137 4.320 0.002 0.000 0.219 115 A C 2.384 179.804 177.584 -0.273 0.000 1.163 115 A CA 2.109 53.874 52.037 -0.454 0.000 0.646 115 A CB -0.664 18.029 19.000 -0.510 0.000 0.806 115 A HN 0.549 nan 8.150 nan 0.000 0.448 116 T N -3.372 111.083 114.554 -0.166 0.000 3.010 116 T HA 0.099 4.450 4.350 0.002 0.000 0.252 116 T C 1.466 176.052 174.700 -0.191 0.000 1.047 116 T CA 1.073 63.080 62.100 -0.156 0.000 1.140 116 T CB -0.106 68.694 68.868 -0.114 0.000 0.885 116 T HN 0.538 nan 8.240 nan 0.000 0.464 117 E N 0.062 120.127 120.200 -0.226 0.000 2.415 117 E HA 0.112 4.463 4.350 0.002 0.000 0.197 117 E C -0.094 176.050 176.600 -0.759 0.000 1.007 117 E CA 0.332 56.485 56.400 -0.413 0.000 0.890 117 E CB 0.331 29.812 29.700 -0.364 0.000 0.891 117 E HN 0.685 nan 8.360 nan 0.000 0.496 118 H N -0.413 118.428 119.070 -0.381 0.000 2.823 118 H HA 0.099 4.656 4.556 0.002 0.000 0.222 118 H C -2.080 173.054 175.328 -0.324 0.000 1.414 118 H CA -1.078 54.583 56.048 -0.645 0.000 1.289 118 H CB 0.781 29.721 29.762 -1.369 0.000 1.970 118 H HN 0.047 nan 8.280 nan 0.000 0.517 119 P HA -0.153 nan 4.420 nan 0.000 0.234 119 P C 1.213 178.636 177.300 0.206 0.000 1.167 119 P CA 0.847 63.970 63.100 0.038 0.000 0.763 119 P CB 0.561 32.233 31.700 -0.048 0.000 0.835 120 E N -0.822 119.377 120.200 -0.001 0.000 2.208 120 E HA -0.165 4.186 4.350 0.002 0.000 0.193 120 E C 1.043 177.558 176.600 -0.143 0.000 0.988 120 E CA 0.880 57.268 56.400 -0.021 0.000 0.828 120 E CB -1.078 28.573 29.700 -0.081 0.000 0.763 120 E HN 0.251 nan 8.360 nan 0.000 0.478 121 W N 0.738 121.883 121.300 -0.258 0.000 3.077 121 W HA 0.254 4.916 4.660 0.002 0.000 0.245 121 W C 0.119 176.319 176.519 -0.532 0.000 1.316 121 W CA -0.471 56.554 57.345 -0.534 0.000 1.537 121 W CB -1.046 28.143 29.460 -0.451 0.000 1.131 121 W HN -0.109 nan 8.180 nan 0.000 0.695 122 F N -1.170 118.716 119.950 -0.106 0.000 2.470 122 F HA 0.349 4.878 4.527 0.002 0.000 0.329 122 F C 0.365 175.994 175.800 -0.284 0.000 1.072 122 F CA -1.626 56.262 58.000 -0.187 0.000 0.989 122 F CB 0.568 39.433 39.000 -0.225 0.000 1.193 122 F HN -0.385 nan 8.300 nan 0.000 0.481 123 Y N 0.386 120.694 120.300 0.014 0.000 2.457 123 Y HA 0.269 4.820 4.550 0.002 0.000 0.341 123 Y C -0.126 175.618 175.900 -0.259 0.000 1.240 123 Y CA 0.341 58.447 58.100 0.010 0.000 1.437 123 Y CB 0.203 38.704 38.460 0.068 0.000 1.328 123 Y HN 0.445 nan 8.280 nan 0.000 0.588 124 H N -0.673 118.580 119.070 0.304 0.000 2.851 124 H HA 0.306 4.863 4.556 0.002 0.000 0.372 124 H C -0.977 174.450 175.328 0.164 0.000 1.158 124 H CA -1.290 54.873 56.048 0.193 0.000 1.159 124 H CB 1.201 31.042 29.762 0.132 0.000 1.757 124 H HN 0.571 nan 8.280 nan 0.000 0.546 131 T N 0.693 115.292 114.554 0.074 0.000 2.894 131 T HA 0.513 4.864 4.350 0.002 0.000 0.309 131 T C -2.098 172.653 174.700 0.084 0.000 1.208 131 T CA -0.713 61.433 62.100 0.077 0.000 1.016 131 T CB 1.527 70.442 68.868 0.078 0.000 1.192 131 T HN 0.731 nan 8.240 nan 0.000 0.491 132 N N 2.234 120.961 118.700 0.046 0.000 2.443 132 N HA 0.328 5.069 4.740 0.002 0.000 0.269 132 N C 0.871 176.335 175.510 -0.077 0.000 0.985 132 N CA -0.511 52.557 53.050 0.030 0.000 0.921 132 N CB 1.760 40.294 38.487 0.078 0.000 1.195 132 N HN 0.745 nan 8.380 nan 0.000 0.492 133 K N 1.637 121.916 120.400 -0.202 0.000 2.113 133 K HA -0.050 4.271 4.320 0.002 0.000 0.208 133 K C 0.901 177.334 176.600 -0.279 0.000 1.047 133 K CA 1.495 57.556 56.287 -0.377 0.000 0.928 133 K CB -0.646 31.323 32.500 -0.885 0.000 0.716 133 K HN 0.517 nan 8.250 nan 0.000 0.446 134 V N 0.635 120.320 119.914 -0.383 0.000 2.383 134 V HA 0.425 4.547 4.120 0.002 0.000 0.275 134 V C 1.953 177.828 176.094 -0.365 0.000 1.036 134 V CA -0.324 61.640 62.300 -0.560 0.000 0.889 134 V CB 0.733 31.665 31.823 -1.485 0.000 0.985 134 V HN 0.493 nan 8.190 nan 0.000 0.459 135 G N 2.552 111.218 108.800 -0.223 0.000 2.446 135 G HA2 -0.205 3.757 3.960 0.002 0.000 0.217 135 G HA3 -0.205 3.757 3.960 0.002 0.000 0.217 135 G C 1.101 175.962 174.900 -0.066 0.000 1.168 135 G CA 0.773 45.810 45.100 -0.104 0.000 0.771 135 G HN 0.726 nan 8.290 nan 0.000 0.551 136 D N -0.045 120.300 120.400 -0.091 0.000 2.149 136 D HA -0.079 4.563 4.640 0.002 0.000 0.198 136 D C 0.852 177.289 176.300 0.228 0.000 0.990 136 D CA 0.634 54.665 54.000 0.053 0.000 0.839 136 D CB -0.144 40.711 40.800 0.092 0.000 0.948 136 D HN 0.405 nan 8.370 nan 0.000 0.460 137 W N 2.182 123.466 121.300 -0.026 0.000 1.435 137 W HA 0.103 4.764 4.660 0.002 0.000 0.471 137 W C 1.562 178.047 176.519 -0.057 0.000 0.590 137 W CA -0.551 56.764 57.345 -0.050 0.000 2.419 137 W CB -1.683 27.718 29.460 -0.098 0.000 1.251 137 W HN -0.058 nan 8.180 nan 0.000 0.338 138 S N -0.420 115.364 115.700 0.140 0.000 2.469 138 S HA -0.223 4.249 4.470 0.002 0.000 0.238 138 S C 1.240 175.868 174.600 0.046 0.000 0.998 138 S CA 1.500 59.739 58.200 0.065 0.000 0.957 138 S CB -0.175 63.039 63.200 0.024 0.000 0.764 138 S HN 0.371 nan 8.310 nan 0.000 0.514 139 D N 1.676 122.104 120.400 0.047 0.000 2.340 139 D HA 0.080 4.721 4.640 0.002 0.000 0.220 139 D C 0.813 177.132 176.300 0.032 0.000 1.039 139 D CA 0.304 54.323 54.000 0.031 0.000 0.866 139 D CB -0.232 40.590 40.800 0.036 0.000 0.913 139 D HN 0.537 nan 8.370 nan 0.000 0.523 140 V N -4.036 115.896 119.914 0.029 0.000 3.130 140 V HA 0.757 4.879 4.120 0.002 0.000 0.310 140 V C -1.143 175.012 176.094 0.103 0.000 1.158 140 V CA -1.094 61.220 62.300 0.023 0.000 1.029 140 V CB 2.775 34.453 31.823 -0.242 0.000 1.057 140 V HN -0.226 nan 8.190 nan 0.000 0.436 141 K N 1.047 121.575 120.400 0.213 0.000 2.464 141 K HA 0.535 4.857 4.320 0.002 0.000 0.253 141 K C -1.684 175.186 176.600 0.450 0.000 0.933 141 K CA -0.479 55.973 56.287 0.275 0.000 0.801 141 K CB 2.099 34.715 32.500 0.193 0.000 1.271 141 K HN 0.876 nan 8.250 nan 0.000 0.430 142 D N 2.281 122.917 120.400 0.393 0.000 2.308 142 D HA 0.232 4.873 4.640 0.002 0.000 0.251 142 D C 0.366 176.857 176.300 0.318 0.000 1.127 142 D CA -0.245 53.987 54.000 0.386 0.000 0.876 142 D CB 0.903 41.866 40.800 0.272 0.000 1.176 142 D HN 0.228 nan 8.370 nan 0.000 0.446 143 L N 1.642 122.890 121.223 0.042 0.000 2.417 143 L HA 0.140 4.482 4.340 0.002 0.000 0.268 143 L C 0.674 177.435 176.870 -0.182 0.000 1.158 143 L CA -0.246 54.356 54.840 -0.396 0.000 0.819 143 L CB 0.551 42.264 42.059 -0.576 0.000 1.112 143 L HN 0.236 nan 8.230 nan 0.000 0.458 144 D N 0.965 121.054 120.400 -0.518 0.000 2.443 144 D HA 0.140 4.781 4.640 0.002 0.000 0.221 144 D C 0.169 176.281 176.300 -0.313 0.000 1.097 144 D CA -0.204 53.430 54.000 -0.611 0.000 0.865 144 D CB 0.620 40.933 40.800 -0.812 0.000 1.034 144 D HN 0.278 nan 8.370 nan 0.000 0.511 145 Y N 1.479 121.721 120.300 -0.097 0.000 2.578 145 Y HA 0.138 4.689 4.550 0.002 0.000 0.297 145 Y C 2.361 178.398 175.900 0.229 0.000 1.176 145 Y CA 0.275 58.406 58.100 0.051 0.000 1.315 145 Y CB 0.496 38.890 38.460 -0.109 0.000 1.031 145 Y HN 0.553 nan 8.280 nan 0.000 0.524 146 G N -1.002 107.881 108.800 0.139 0.000 2.479 146 G HA2 -0.222 3.740 3.960 0.002 0.000 0.220 146 G HA3 -0.222 3.740 3.960 0.002 0.000 0.220 146 G C -0.042 174.736 174.900 -0.204 0.000 1.115 146 G CA 0.336 45.428 45.100 -0.013 0.000 0.757 146 G HN 0.398 nan 8.290 nan 0.000 0.560 147 H N -0.480 118.516 119.070 -0.124 0.000 2.911 147 H HA 0.200 4.758 4.556 0.002 0.000 0.273 147 H C 1.200 176.311 175.328 -0.362 0.000 1.157 147 H CA -0.342 55.575 56.048 -0.219 0.000 1.402 147 H CB 0.510 30.116 29.762 -0.260 0.000 1.463 147 H HN 0.170 nan 8.280 nan 0.000 0.475 148 H N 3.758 122.545 119.070 -0.471 0.000 2.491 148 H HA -0.148 4.410 4.556 0.002 0.000 0.290 148 H C 1.958 176.961 175.328 -0.542 0.000 1.050 148 H CA 1.428 56.943 56.048 -0.889 0.000 1.309 148 H CB 0.476 29.733 29.762 -0.841 0.000 1.392 148 H HN 0.905 nan 8.280 nan 0.000 0.554 149 E N 1.523 121.529 120.200 -0.324 0.000 2.077 149 E HA -0.138 4.214 4.350 0.002 0.000 0.193 149 E C 2.266 178.317 176.600 -0.915 0.000 0.989 149 E CA 1.033 57.231 56.400 -0.337 0.000 0.800 149 E CB -0.868 28.843 29.700 0.019 0.000 0.746 149 E HN 0.389 nan 8.360 nan 0.000 0.452 150 L N -0.441 119.787 121.223 -1.659 0.000 2.051 150 L HA -0.173 4.168 4.340 0.002 0.000 0.214 150 L C 2.312 178.818 176.870 -0.607 0.000 1.076 150 L CA 2.365 56.192 54.840 -1.688 0.000 0.758 150 L CB -0.830 40.409 42.059 -1.368 0.000 0.890 150 L HN 0.570 nan 8.230 nan 0.000 0.433 151 W N -0.072 120.865 121.300 -0.605 0.000 2.302 151 W HA -0.259 4.402 4.660 0.002 0.000 0.320 151 W C 2.955 179.428 176.519 -0.076 0.000 1.241 151 W CA 1.753 58.982 57.345 -0.194 0.000 1.264 151 W CB -1.349 27.928 29.460 -0.304 0.000 1.154 151 W HN 0.289 nan 8.180 nan 0.000 0.483 152 Q N -1.293 118.553 119.800 0.076 0.000 2.172 152 Q HA -0.193 4.148 4.340 0.002 0.000 0.200 152 Q C 2.160 178.198 176.000 0.063 0.000 0.964 152 Q CA 1.619 57.467 55.803 0.075 0.000 0.855 152 Q CB -1.001 27.772 28.738 0.059 0.000 0.918 152 Q HN 0.406 nan 8.270 nan 0.000 0.444 153 Y N 0.457 120.716 120.300 -0.069 0.000 2.081 153 Y HA -0.349 4.203 4.550 0.002 0.000 0.280 153 Y C 2.046 177.937 175.900 -0.015 0.000 1.163 153 Y CA 2.272 60.364 58.100 -0.014 0.000 1.135 153 Y CB -0.009 38.456 38.460 0.008 0.000 0.970 153 Y HN 0.179 nan 8.280 nan 0.000 0.498 154 Q N 0.189 120.039 119.800 0.082 0.000 2.096 154 Q HA -0.192 4.149 4.340 0.002 0.000 0.204 154 Q C 2.445 178.551 176.000 0.176 0.000 0.982 154 Q CA 2.138 57.897 55.803 -0.074 0.000 0.850 154 Q CB -0.529 27.990 28.738 -0.365 0.000 0.901 154 Q HN 0.646 nan 8.270 nan 0.000 0.422 155 I N 0.821 121.502 120.570 0.186 0.000 2.353 155 I HA -0.211 3.960 4.170 0.002 0.000 0.248 155 I C 1.592 177.779 176.117 0.118 0.000 1.119 155 I CA 0.770 62.166 61.300 0.160 0.000 1.417 155 I CB -0.253 37.793 38.000 0.077 0.000 1.078 155 I HN 0.036 nan 8.210 nan 0.000 0.421 156 D N 0.772 121.196 120.400 0.040 0.000 2.133 156 D HA -0.166 4.475 4.640 0.002 0.000 0.195 156 D C 2.203 178.515 176.300 0.020 0.000 0.997 156 D CA 1.619 55.618 54.000 -0.001 0.000 0.840 156 D CB -0.345 40.392 40.800 -0.105 0.000 0.947 156 D HN 0.244 nan 8.370 nan 0.000 0.452 157 T N 0.803 115.357 114.554 0.001 0.000 2.746 157 T HA -0.118 4.233 4.350 0.002 0.000 0.267 157 T C 1.835 176.730 174.700 0.325 0.000 1.039 157 T CA 0.461 62.644 62.100 0.138 0.000 1.142 157 T CB -0.161 68.856 68.868 0.249 0.000 0.866 157 T HN 0.019 nan 8.240 nan 0.000 0.444 158 L N 0.647 122.030 121.223 0.266 0.000 2.083 158 L HA 0.081 4.423 4.340 0.002 0.000 0.209 158 L C 2.275 179.314 176.870 0.282 0.000 1.083 158 L CA 1.312 56.266 54.840 0.190 0.000 0.752 158 L CB -1.063 41.001 42.059 0.007 0.000 0.899 158 L HN 0.282 nan 8.230 nan 0.000 0.433 159 L N -2.552 118.818 121.223 0.245 0.000 2.141 159 L HA -0.243 4.098 4.340 0.002 0.000 0.209 159 L C 2.477 179.470 176.870 0.205 0.000 1.094 159 L CA 0.858 55.854 54.840 0.260 0.000 0.763 159 L CB -0.591 41.610 42.059 0.235 0.000 0.908 159 L HN 0.252 nan 8.230 nan 0.000 0.437 160 Y N -0.097 120.223 120.300 0.035 0.000 2.070 160 Y HA -0.287 4.264 4.550 0.002 0.000 0.280 160 Y C 2.154 178.039 175.900 -0.026 0.000 1.148 160 Y CA 1.524 59.569 58.100 -0.092 0.000 1.125 160 Y CB -0.704 37.596 38.460 -0.267 0.000 0.975 160 Y HN 0.050 nan 8.280 nan 0.000 0.492 161 W N -0.089 121.287 121.300 0.126 0.000 2.402 161 W HA -0.119 4.543 4.660 0.002 0.000 0.286 161 W C 2.605 179.165 176.519 0.068 0.000 1.221 161 W CA 1.096 58.538 57.345 0.160 0.000 1.257 161 W CB -0.466 29.194 29.460 0.333 0.000 1.120 161 W HN -0.063 nan 8.180 nan 0.000 0.551 162 S N 0.197 115.982 115.700 0.141 0.000 2.500 162 S HA -0.209 4.262 4.470 0.002 0.000 0.239 162 S C 1.534 175.706 174.600 -0.713 0.000 0.989 162 S CA 1.024 59.008 58.200 -0.359 0.000 0.951 162 S CB -0.337 62.481 63.200 -0.636 0.000 0.759 162 S HN 0.426 nan 8.310 nan 0.000 0.523 163 Q N -0.644 118.843 119.800 -0.521 0.000 2.226 163 Q HA -0.086 4.256 4.340 0.002 0.000 0.204 163 Q C 0.993 176.662 176.000 -0.552 0.000 0.975 163 Q CA 1.273 56.739 55.803 -0.561 0.000 0.866 163 Q CB -0.123 28.131 28.738 -0.807 0.000 0.915 163 Q HN 0.593 nan 8.270 nan 0.000 0.440 164 F N -1.268 118.643 119.950 -0.065 0.000 2.592 164 F HA 0.103 4.631 4.527 0.002 0.000 0.280 164 F C 0.924 176.739 175.800 0.025 0.000 1.083 164 F CA -0.344 57.662 58.000 0.011 0.000 1.365 164 F CB 0.279 39.383 39.000 0.174 0.000 1.100 164 F HN -0.155 nan 8.300 nan 0.000 0.633 165 V N -2.827 117.190 119.914 0.172 0.000 3.166 165 V HA 0.522 4.643 4.120 0.002 0.000 0.317 165 V C -0.158 175.840 176.094 -0.160 0.000 1.136 165 V CA -0.680 61.636 62.300 0.028 0.000 1.035 165 V CB 1.962 33.790 31.823 0.008 0.000 1.110 165 V HN 0.082 nan 8.190 nan 0.000 0.450 166 D N 0.346 120.621 120.400 -0.207 0.000 2.469 166 D HA 0.436 5.078 4.640 0.002 0.000 0.213 166 D C 0.564 176.635 176.300 -0.382 0.000 1.135 166 D CA 1.117 54.977 54.000 -0.233 0.000 0.834 166 D CB 1.622 42.358 40.800 -0.106 0.000 1.009 166 D HN 1.062 nan 8.370 nan 0.000 0.507 167 G N 0.050 108.462 108.800 -0.646 0.000 2.356 167 G HA2 0.408 4.369 3.960 0.002 0.000 0.294 167 G HA3 0.408 4.369 3.960 0.002 0.000 0.294 167 G C -2.277 171.956 174.900 -1.111 0.000 1.423 167 G CA -0.795 43.813 45.100 -0.819 0.000 0.806 167 G HN -0.051 nan 8.290 nan 0.000 0.527 168 Y N -0.207 119.733 120.300 -0.601 0.000 2.406 168 Y HA 0.676 5.228 4.550 0.002 0.000 0.340 168 Y C 0.381 176.070 175.900 -0.351 0.000 0.975 168 Y CA -0.961 56.852 58.100 -0.479 0.000 1.056 168 Y CB 2.310 40.405 38.460 -0.608 0.000 1.210 168 Y HN 0.492 nan 8.280 nan 0.000 0.448 169 R N 2.522 122.898 120.500 -0.208 0.000 2.229 169 R HA 0.569 4.911 4.340 0.002 0.000 0.328 169 R C -1.603 174.592 176.300 -0.175 0.000 1.009 169 R CA -0.295 55.592 56.100 -0.355 0.000 0.864 169 R CB 0.451 30.197 30.300 -0.923 0.000 1.085 169 R HN 0.831 nan 8.270 nan 0.000 0.453 170 C N 4.178 123.379 119.300 -0.166 0.000 2.239 170 C HA 0.166 4.627 4.460 0.002 0.000 0.323 170 C C 0.009 174.906 174.990 -0.155 0.000 1.205 170 C CA -0.932 58.018 59.018 -0.114 0.000 1.584 170 C CB 0.153 27.772 27.740 -0.200 0.000 2.201 170 C HN 0.745 nan 8.230 nan 0.000 0.475 171 D N 1.823 122.214 120.400 -0.015 0.000 2.493 171 D HA 0.183 4.825 4.640 0.002 0.000 0.240 171 D C 1.021 177.314 176.300 -0.013 0.000 1.142 171 D CA 0.499 54.493 54.000 -0.011 0.000 0.872 171 D CB 0.813 41.691 40.800 0.130 0.000 1.173 171 D HN 0.849 nan 8.370 nan 0.000 0.467 172 V N 1.394 121.273 119.914 -0.058 0.000 5.500 172 V HA -0.323 3.798 4.120 0.002 0.000 0.218 172 V C 1.310 177.454 176.094 0.083 0.000 0.706 172 V CA 0.991 63.324 62.300 0.055 0.000 0.574 172 V CB -2.708 29.273 31.823 0.265 0.000 0.227 172 V HN 0.687 nan 8.190 nan 0.000 0.528 173 A N 2.056 124.837 122.820 -0.066 0.000 1.978 173 A HA -0.024 4.297 4.320 0.002 0.000 0.220 173 A C 0.555 178.224 177.584 0.142 0.000 1.170 173 A CA 2.053 54.071 52.037 -0.033 0.000 0.636 173 A CB -1.428 17.106 19.000 -0.777 0.000 0.810 173 A HN 0.762 nan 8.150 nan 0.000 0.448 174 P HA -0.059 nan 4.420 nan 0.000 0.228 174 P C 0.906 178.256 177.300 0.082 0.000 1.151 174 P CA 0.547 63.675 63.100 0.046 0.000 0.770 174 P CB -0.077 31.616 31.700 -0.012 0.000 0.786 175 L N -1.764 119.525 121.223 0.111 0.000 2.395 175 L HA -0.002 4.339 4.340 0.002 0.000 0.218 175 L C 0.918 177.832 176.870 0.072 0.000 1.130 175 L CA 0.819 55.710 54.840 0.085 0.000 0.826 175 L CB -0.632 41.512 42.059 0.142 0.000 0.941 175 L HN -0.220 nan 8.230 nan 0.000 0.451 176 V N 0.367 120.338 119.914 0.095 0.000 2.435 176 V HA 0.341 4.463 4.120 0.002 0.000 0.290 176 V C -2.101 173.894 176.094 -0.165 0.000 1.030 176 V CA -1.936 60.233 62.300 -0.219 0.000 0.881 176 V CB 1.343 32.866 31.823 -0.501 0.000 0.983 176 V HN -0.039 nan 8.190 nan 0.000 0.445 177 P HA 0.003 nan 4.420 nan 0.000 0.265 177 P C 0.656 177.924 177.300 -0.053 0.000 1.187 177 P CA -0.085 62.964 63.100 -0.084 0.000 0.766 177 P CB 0.601 32.276 31.700 -0.042 0.000 0.820 178 L N 4.056 125.344 121.223 0.108 0.000 2.083 178 L HA -0.195 4.146 4.340 0.002 0.000 0.209 178 L C 1.596 178.497 176.870 0.051 0.000 1.083 178 L CA 2.137 57.082 54.840 0.176 0.000 0.752 178 L CB -1.206 40.946 42.059 0.154 0.000 0.899 178 L HN 0.357 nan 8.230 nan 0.000 0.433 179 D N -1.097 119.323 120.400 0.034 0.000 2.144 179 D HA -0.312 4.330 4.640 0.002 0.000 0.199 179 D C 2.098 178.252 176.300 -0.244 0.000 0.984 179 D CA 1.664 55.694 54.000 0.051 0.000 0.834 179 D CB -1.118 39.858 40.800 0.294 0.000 0.955 179 D HN 0.438 nan 8.370 nan 0.000 0.465 180 F N 0.587 120.045 119.950 -0.820 0.000 2.046 180 F HA -0.105 4.424 4.527 0.002 0.000 0.297 180 F C 2.116 177.471 175.800 -0.742 0.000 1.123 180 F CA 1.591 58.773 58.000 -1.364 0.000 1.199 180 F CB -0.740 37.207 39.000 -1.754 0.000 0.972 180 F HN -0.087 nan 8.300 nan 0.000 0.474 181 W N 0.619 121.628 121.300 -0.484 0.000 2.325 181 W HA -0.240 4.421 4.660 0.003 0.000 0.299 181 W C 2.347 178.472 176.519 -0.657 0.000 1.215 181 W CA 1.031 58.058 57.345 -0.529 0.000 1.244 181 W CB -0.696 28.647 29.460 -0.194 0.000 1.140 181 W HN 0.103 nan 8.180 nan 0.000 0.523 182 L N -0.339 120.735 121.223 -0.247 0.000 2.056 182 L HA -0.199 4.143 4.340 0.002 0.000 0.207 182 L C 2.490 179.188 176.870 -0.288 0.000 1.078 182 L CA 1.416 56.109 54.840 -0.246 0.000 0.749 182 L CB -0.739 41.254 42.059 -0.110 0.000 0.901 182 L HN -0.085 nan 8.230 nan 0.000 0.433 183 E N 0.471 120.484 120.200 -0.312 0.000 2.072 183 E HA -0.153 4.198 4.350 0.002 0.000 0.190 183 E C 2.113 178.512 176.600 -0.336 0.000 0.982 183 E CA 1.363 57.624 56.400 -0.232 0.000 0.803 183 E CB -0.098 29.557 29.700 -0.076 0.000 0.755 183 E HN 0.333 nan 8.360 nan 0.000 0.453 184 A N 1.089 123.539 122.820 -0.617 0.000 1.865 184 A HA -0.244 4.077 4.320 0.002 0.000 0.217 184 A C 2.347 179.746 177.584 -0.309 0.000 1.191 184 A CA 2.069 53.803 52.037 -0.504 0.000 0.623 184 A CB -0.715 17.854 19.000 -0.718 0.000 0.826 184 A HN 0.290 nan 8.150 nan 0.000 0.444 185 R N -0.208 119.932 120.500 -0.599 0.000 2.081 185 R HA -0.165 4.176 4.340 0.002 0.000 0.235 185 R C 2.274 178.429 176.300 -0.242 0.000 1.131 185 R CA 1.905 57.621 56.100 -0.640 0.000 0.960 185 R CB -0.277 29.390 30.300 -1.054 0.000 0.856 185 R HN 0.569 nan 8.270 nan 0.000 0.436 186 K N 0.329 120.598 120.400 -0.218 0.000 2.020 186 K HA -0.245 4.077 4.320 0.002 0.000 0.212 186 K C 2.137 178.717 176.600 -0.033 0.000 1.050 186 K CA 2.202 58.426 56.287 -0.104 0.000 0.929 186 K CB -0.036 32.412 32.500 -0.087 0.000 0.714 186 K HN 0.324 nan 8.250 nan 0.000 0.443 187 Q N -0.156 119.632 119.800 -0.020 0.000 2.046 187 Q HA -0.118 4.224 4.340 0.002 0.000 0.200 187 Q C 2.234 178.298 176.000 0.107 0.000 0.975 187 Q CA 1.560 57.384 55.803 0.036 0.000 0.836 187 Q CB -0.033 28.728 28.738 0.038 0.000 0.896 187 Q HN 0.156 nan 8.270 nan 0.000 0.428 188 V N 1.898 121.919 119.914 0.178 0.000 2.255 188 V HA -0.290 3.832 4.120 0.002 0.000 0.247 188 V C 1.501 177.793 176.094 0.330 0.000 1.051 188 V CA 2.196 64.701 62.300 0.342 0.000 1.018 188 V CB -0.628 31.518 31.823 0.538 0.000 0.641 188 V HN 0.374 nan 8.190 nan 0.000 0.445 189 N N 0.036 118.889 118.700 0.255 0.000 2.459 189 N HA 0.007 4.748 4.740 0.002 0.000 0.181 189 N C 1.678 177.243 175.510 0.092 0.000 1.046 189 N CA 1.062 54.230 53.050 0.197 0.000 0.904 189 N CB -0.386 38.195 38.487 0.157 0.000 0.964 189 N HN 0.489 nan 8.380 nan 0.000 0.444 190 A N 0.970 123.824 122.820 0.056 0.000 1.902 190 A HA -0.157 4.165 4.320 0.002 0.000 0.217 190 A C 2.360 179.917 177.584 -0.044 0.000 1.181 190 A CA 2.355 54.395 52.037 0.005 0.000 0.623 190 A CB -0.833 18.167 19.000 0.001 0.000 0.818 190 A HN 0.386 nan 8.150 nan 0.000 0.443 191 K N -1.689 118.669 120.400 -0.069 0.000 2.098 191 K HA 0.143 4.464 4.320 0.002 0.000 0.203 191 K C 0.350 176.634 176.600 -0.526 0.000 1.051 191 K CA 1.068 57.163 56.287 -0.320 0.000 0.957 191 K CB -0.431 31.846 32.500 -0.373 0.000 0.738 191 K HN 0.601 nan 8.250 nan 0.000 0.447 192 Y N 0.268 120.597 120.300 0.048 0.000 2.748 192 Y HA 0.258 4.809 4.550 0.002 0.000 0.359 192 Y C -1.993 173.937 175.900 0.050 0.000 1.030 192 Y CA -2.674 55.447 58.100 0.035 0.000 1.169 192 Y CB 1.911 40.396 38.460 0.042 0.000 1.127 192 Y HN 0.083 nan 8.280 nan 0.000 0.644 193 P HA -0.117 nan 4.420 nan 0.000 0.228 193 P C 1.104 178.458 177.300 0.090 0.000 1.151 193 P CA 1.619 64.771 63.100 0.087 0.000 0.770 193 P CB 0.283 32.002 31.700 0.032 0.000 0.786 194 E N -0.354 119.897 120.200 0.085 0.000 2.479 194 E HA 0.063 4.414 4.350 0.002 0.000 0.193 194 E C 0.808 177.435 176.600 0.044 0.000 1.049 194 E CA 0.164 56.593 56.400 0.047 0.000 0.870 194 E CB -1.328 28.378 29.700 0.011 0.000 0.944 194 E HN 0.202 nan 8.360 nan 0.000 0.492 195 T N 1.633 116.238 114.554 0.085 0.000 2.905 195 T HA 0.312 4.664 4.350 0.002 0.000 0.299 195 T C 0.370 175.065 174.700 -0.009 0.000 1.024 195 T CA 0.150 62.249 62.100 -0.003 0.000 1.151 195 T CB 0.085 69.009 68.868 0.093 0.000 0.987 195 T HN 0.316 nan 8.240 nan 0.000 0.535 196 L N 2.962 124.049 121.223 -0.226 0.000 2.334 196 L HA 0.593 4.934 4.340 0.002 0.000 0.275 196 L C -0.690 175.937 176.870 -0.405 0.000 1.036 196 L CA -0.835 53.911 54.840 -0.157 0.000 0.807 196 L CB 1.284 43.267 42.059 -0.126 0.000 1.231 196 L HN 0.699 nan 8.230 nan 0.000 0.438 197 W N 4.038 125.318 121.300 -0.034 0.000 2.647 197 W HA 0.534 5.195 4.660 0.002 0.000 0.328 197 W C -1.077 175.532 176.519 0.151 0.000 1.018 197 W CA -0.361 56.996 57.345 0.021 0.000 1.245 197 W CB 1.635 30.971 29.460 -0.208 0.000 1.356 197 W HN 0.107 nan 8.180 nan 0.000 0.443 198 L N 3.780 125.155 121.223 0.252 0.000 2.333 198 L HA 0.911 5.253 4.340 0.002 0.000 0.280 198 L C -0.340 176.418 176.870 -0.186 0.000 1.004 198 L CA -0.660 54.189 54.840 0.015 0.000 0.820 198 L CB 1.216 43.151 42.059 -0.207 0.000 1.247 198 L HN 0.437 nan 8.230 nan 0.000 0.416 199 A N 3.974 126.432 122.820 -0.602 0.000 2.274 199 A HA 0.367 4.689 4.320 0.002 0.000 0.309 199 A C -0.003 177.253 177.584 -0.546 0.000 1.226 199 A CA -0.525 50.877 52.037 -1.059 0.000 0.853 199 A CB 0.276 18.261 19.000 -1.692 0.000 1.146 199 A HN 0.763 nan 8.150 nan 0.000 0.518 200 E N 2.900 122.765 120.200 -0.559 0.000 1.881 200 E HA 0.148 4.500 4.350 0.002 0.000 0.264 200 E C 0.344 176.668 176.600 -0.460 0.000 1.243 200 E CA -0.132 55.807 56.400 -0.768 0.000 0.965 200 E CB 0.090 29.351 29.700 -0.731 0.000 1.055 200 E HN 0.745 nan 8.360 nan 0.000 0.412 201 S N 2.217 117.726 115.700 -0.318 0.000 2.617 201 S HA 0.578 5.049 4.470 0.002 0.000 0.259 201 S C 0.215 174.851 174.600 0.060 0.000 1.301 201 S CA -0.688 57.433 58.200 -0.132 0.000 0.984 201 S CB 1.677 64.811 63.200 -0.111 0.000 0.954 201 S HN 0.465 nan 8.310 nan 0.000 0.572 202 A N 0.070 122.955 122.820 0.109 0.000 2.313 202 A HA 0.844 5.166 4.320 0.002 0.000 0.323 202 A C 0.462 178.174 177.584 0.214 0.000 1.133 202 A CA -0.542 51.599 52.037 0.174 0.000 0.847 202 A CB 0.483 19.634 19.000 0.250 0.000 1.308 202 A HN 1.229 nan 8.150 nan 0.000 0.475 203 G N -0.682 108.236 108.800 0.196 0.000 2.537 203 G HA2 0.416 4.378 3.960 0.002 0.000 0.273 203 G HA3 0.416 4.378 3.960 0.002 0.000 0.273 203 G C 1.024 176.036 174.900 0.187 0.000 1.189 203 G CA 0.440 45.664 45.100 0.206 0.000 0.881 203 G HN 1.275 nan 8.290 nan 0.000 0.535 204 S N 0.450 116.246 115.700 0.160 0.000 2.383 204 S HA -0.121 4.350 4.470 0.002 0.000 0.229 204 S C 2.487 177.157 174.600 0.116 0.000 1.030 204 S CA 1.393 59.667 58.200 0.123 0.000 1.002 204 S CB -0.762 62.502 63.200 0.106 0.000 0.829 204 S HN 0.916 nan 8.310 nan 0.000 0.467 205 G N 1.118 109.996 108.800 0.130 0.000 2.476 205 G HA2 -0.235 3.727 3.960 0.002 0.000 0.218 205 G HA3 -0.235 3.727 3.960 0.002 0.000 0.218 205 G C 1.203 176.211 174.900 0.180 0.000 1.164 205 G CA 1.096 46.273 45.100 0.128 0.000 0.768 205 G HN 0.497 nan 8.290 nan 0.000 0.560 206 F N 1.192 121.150 119.950 0.013 0.000 2.187 206 F HA 0.209 4.738 4.527 0.002 0.000 0.295 206 F C 2.513 178.324 175.800 0.020 0.000 1.091 206 F CA 0.071 58.072 58.000 0.002 0.000 1.308 206 F CB -0.351 38.638 39.000 -0.018 0.000 1.030 206 F HN 0.091 nan 8.300 nan 0.000 0.487 207 I N 0.266 120.833 120.570 -0.006 0.000 2.151 207 I HA -0.310 3.861 4.170 0.002 0.000 0.243 207 I C 2.347 178.425 176.117 -0.065 0.000 1.080 207 I CA 1.524 62.773 61.300 -0.084 0.000 1.339 207 I CB -0.413 37.591 38.000 0.007 0.000 1.039 207 I HN 0.106 nan 8.210 nan 0.000 0.409 208 E N 0.611 120.808 120.200 -0.004 0.000 2.072 208 E HA -0.214 4.137 4.350 0.002 0.000 0.191 208 E C 2.374 178.963 176.600 -0.018 0.000 0.985 208 E CA 1.600 57.999 56.400 -0.002 0.000 0.801 208 E CB -0.413 29.300 29.700 0.022 0.000 0.750 208 E HN 0.656 nan 8.360 nan 0.000 0.452 209 E N 1.689 121.890 120.200 0.001 0.000 2.085 209 E HA -0.157 4.194 4.350 0.002 0.000 0.194 209 E C 2.231 178.812 176.600 -0.032 0.000 0.994 209 E CA 1.341 57.745 56.400 0.007 0.000 0.801 209 E CB -0.959 28.794 29.700 0.089 0.000 0.743 209 E HN 0.182 nan 8.360 nan 0.000 0.453 210 L N -0.505 120.656 121.223 -0.103 0.000 1.976 210 L HA -0.170 4.171 4.340 0.002 0.000 0.209 210 L C 3.048 179.894 176.870 -0.040 0.000 1.071 210 L CA 1.956 56.776 54.840 -0.033 0.000 0.746 210 L CB -0.335 41.598 42.059 -0.209 0.000 0.890 210 L HN 0.243 nan 8.230 nan 0.000 0.432 211 R N -0.129 120.333 120.500 -0.063 0.000 2.105 211 R HA -0.152 4.189 4.340 0.002 0.000 0.239 211 R C 2.501 178.744 176.300 -0.095 0.000 1.135 211 R CA 1.681 57.745 56.100 -0.059 0.000 0.967 211 R CB -0.560 29.720 30.300 -0.034 0.000 0.861 211 R HN 0.510 nan 8.270 nan 0.000 0.442 212 S N 0.549 116.192 115.700 -0.095 0.000 2.447 212 S HA -0.080 4.391 4.470 0.002 0.000 0.233 212 S C 1.468 175.968 174.600 -0.167 0.000 1.006 212 S CA 0.682 58.823 58.200 -0.098 0.000 0.957 212 S CB 0.136 63.298 63.200 -0.063 0.000 0.773 212 S HN 0.211 nan 8.310 nan 0.000 0.507 213 Q N 0.542 120.167 119.800 -0.291 0.000 2.220 213 Q HA 0.341 4.682 4.340 0.002 0.000 0.205 213 Q C 1.309 176.921 176.000 -0.647 0.000 0.865 213 Q CA 0.542 56.044 55.803 -0.501 0.000 0.960 213 Q CB 0.157 28.460 28.738 -0.724 0.000 1.097 213 Q HN 0.749 nan 8.270 nan 0.000 0.493 214 G N 0.515 109.086 108.800 -0.382 0.000 2.159 214 G HA2 -0.284 3.678 3.960 0.002 0.000 0.256 214 G HA3 -0.284 3.678 3.960 0.002 0.000 0.256 214 G C -0.249 174.569 174.900 -0.136 0.000 0.977 214 G CA -0.070 44.894 45.100 -0.228 0.000 0.652 214 G HN 0.236 nan 8.290 nan 0.000 0.531 215 Y N 1.235 121.501 120.300 -0.058 0.000 2.314 215 Y HA 0.546 5.098 4.550 0.002 0.000 0.334 215 Y C 1.564 177.437 175.900 -0.045 0.000 1.266 215 Y CA -0.359 57.700 58.100 -0.068 0.000 1.391 215 Y CB 0.182 38.571 38.460 -0.120 0.000 1.306 215 Y HN 0.036 nan 8.280 nan 0.000 0.558 216 T N 1.458 116.109 114.554 0.161 0.000 2.930 216 T HA 0.455 4.807 4.350 0.002 0.000 0.306 216 T C 0.450 175.170 174.700 0.034 0.000 1.045 216 T CA 0.342 62.496 62.100 0.090 0.000 1.134 216 T CB 0.151 69.075 68.868 0.093 0.000 0.961 216 T HN 0.876 nan 8.240 nan 0.000 0.545 217 G N 3.224 112.031 108.800 0.012 0.000 3.298 217 G HA2 0.425 4.386 3.960 0.002 0.000 0.303 217 G HA3 0.425 4.386 3.960 0.002 0.000 0.303 217 G C -0.459 174.440 174.900 -0.001 0.000 1.668 217 G CA -0.687 44.388 45.100 -0.042 0.000 0.733 217 G HN 0.672 nan 8.290 nan 0.000 0.453 218 L N 2.000 123.238 121.223 0.025 0.000 2.426 218 L HA 0.345 4.686 4.340 0.002 0.000 0.271 218 L C 1.435 178.327 176.870 0.037 0.000 1.169 218 L CA -0.451 54.418 54.840 0.048 0.000 0.836 218 L CB 1.127 43.231 42.059 0.075 0.000 1.112 218 L HN 0.589 nan 8.230 nan 0.000 0.465 219 S N 0.469 116.205 115.700 0.061 0.000 2.600 219 S HA 0.064 4.535 4.470 0.002 0.000 0.265 219 S C 0.557 175.213 174.600 0.093 0.000 1.325 219 S CA -0.709 57.544 58.200 0.088 0.000 1.002 219 S CB 1.137 64.401 63.200 0.107 0.000 0.921 219 S HN 0.591 nan 8.310 nan 0.000 0.554 220 D N 1.340 121.833 120.400 0.156 0.000 2.117 220 D HA -0.045 4.596 4.640 0.002 0.000 0.197 220 D C 2.068 178.488 176.300 0.200 0.000 0.987 220 D CA 1.568 55.630 54.000 0.104 0.000 0.829 220 D CB -0.672 40.269 40.800 0.235 0.000 0.961 220 D HN 0.533 nan 8.370 nan 0.000 0.460 221 S N 0.341 116.314 115.700 0.455 0.000 2.382 221 S HA -0.136 4.336 4.470 0.002 0.000 0.228 221 S C 1.780 176.547 174.600 0.277 0.000 1.027 221 S CA 0.825 59.314 58.200 0.483 0.000 0.991 221 S CB -0.114 63.295 63.200 0.347 0.000 0.823 221 S HN 0.353 nan 8.310 nan 0.000 0.469 222 E N 0.952 121.257 120.200 0.174 0.000 2.077 222 E HA -0.101 4.251 4.350 0.002 0.000 0.193 222 E C 2.019 178.691 176.600 0.120 0.000 0.989 222 E CA 0.909 57.389 56.400 0.132 0.000 0.800 222 E CB -0.309 29.455 29.700 0.107 0.000 0.746 222 E HN 0.415 nan 8.360 nan 0.000 0.452 223 L N 0.034 121.285 121.223 0.047 0.000 2.081 223 L HA -0.230 4.111 4.340 0.002 0.000 0.212 223 L C 2.268 179.171 176.870 0.056 0.000 1.080 223 L CA 1.158 55.984 54.840 -0.023 0.000 0.754 223 L CB -0.487 41.374 42.059 -0.329 0.000 0.893 223 L HN 0.193 nan 8.230 nan 0.000 0.433 224 Y N 0.317 120.674 120.300 0.095 0.000 2.483 224 Y HA -0.226 4.326 4.550 0.003 0.000 0.291 224 Y C 2.666 178.608 175.900 0.070 0.000 1.143 224 Y CA 0.864 59.017 58.100 0.088 0.000 1.289 224 Y CB -0.524 37.982 38.460 0.078 0.000 0.983 224 Y HN 0.286 nan 8.280 nan 0.000 0.556 225 Q N -1.124 118.793 119.800 0.195 0.000 2.170 225 Q HA -0.138 4.203 4.340 0.002 0.000 0.203 225 Q C 2.028 178.032 176.000 0.006 0.000 0.976 225 Q CA 1.454 57.315 55.803 0.097 0.000 0.858 225 Q CB -0.140 28.646 28.738 0.080 0.000 0.907 225 Q HN 0.485 nan 8.270 nan 0.000 0.433 226 A N -1.149 121.656 122.820 -0.025 0.000 2.419 226 A HA 0.296 4.617 4.320 0.002 0.000 0.233 226 A C -0.005 177.239 177.584 -0.567 0.000 1.217 226 A CA -0.328 51.521 52.037 -0.314 0.000 0.944 226 A CB 0.658 19.439 19.000 -0.364 0.000 1.025 226 A HN 0.133 nan 8.150 nan 0.000 0.524 227 F N -0.234 119.621 119.950 -0.158 0.000 2.546 227 F HA 0.375 4.904 4.527 0.002 0.000 0.320 227 F C 0.601 176.428 175.800 0.046 0.000 1.076 227 F CA -0.850 57.094 58.000 -0.093 0.000 0.928 227 F CB 1.609 40.471 39.000 -0.230 0.000 1.189 227 F HN 0.001 nan 8.300 nan 0.000 0.465 228 D N 1.297 121.860 120.400 0.272 0.000 2.194 228 D HA 0.043 4.684 4.640 0.002 0.000 0.204 228 D C 0.284 176.737 176.300 0.255 0.000 0.964 228 D CA 1.491 55.627 54.000 0.226 0.000 0.846 228 D CB 0.361 41.255 40.800 0.156 0.000 0.962 228 D HN 0.350 nan 8.370 nan 0.000 0.490 229 M N -0.465 119.234 119.600 0.165 0.000 2.550 229 M HA 0.271 4.753 4.480 0.002 0.000 0.292 229 M C -0.466 175.726 176.300 -0.181 0.000 1.221 229 M CA -0.479 54.852 55.300 0.052 0.000 0.873 229 M CB 3.083 35.657 32.600 -0.043 0.000 1.727 229 M HN -0.210 nan 8.290 nan 0.000 0.459 230 T N -2.098 112.312 114.554 -0.240 0.000 2.865 230 T HA 0.643 4.995 4.350 0.002 0.000 0.294 230 T C -1.139 173.510 174.700 -0.085 0.000 1.119 230 T CA -0.743 61.174 62.100 -0.306 0.000 1.007 230 T CB 1.033 69.556 68.868 -0.575 0.000 1.225 230 T HN 0.379 nan 8.240 nan 0.000 0.515 231 Y N 0.616 120.759 120.300 -0.262 0.000 2.326 231 Y HA 0.289 4.841 4.550 0.002 0.000 0.333 231 Y C 1.339 177.209 175.900 -0.050 0.000 1.240 231 Y CA -0.437 57.535 58.100 -0.213 0.000 1.365 231 Y CB 0.503 38.737 38.460 -0.376 0.000 1.289 231 Y HN 0.724 nan 8.280 nan 0.000 0.548 232 D N 1.399 121.915 120.400 0.194 0.000 2.488 232 D HA -0.093 4.548 4.640 0.002 0.000 0.260 232 D C 0.734 177.208 176.300 0.290 0.000 1.273 232 D CA 0.643 54.750 54.000 0.178 0.000 0.912 232 D CB -0.498 40.286 40.800 -0.026 0.000 0.982 232 D HN 0.463 nan 8.370 nan 0.000 0.492 233 Y N 0.415 120.957 120.300 0.403 0.000 2.571 233 Y HA -0.092 4.459 4.550 0.002 0.000 0.294 233 Y C 1.856 177.935 175.900 0.297 0.000 1.141 233 Y CA 0.482 58.806 58.100 0.372 0.000 1.308 233 Y CB -0.128 38.481 38.460 0.249 0.000 1.002 233 Y HN 0.187 nan 8.280 nan 0.000 0.551 234 D N -0.844 119.800 120.400 0.406 0.000 2.269 234 D HA -0.103 4.538 4.640 0.002 0.000 0.208 234 D C 1.480 177.971 176.300 0.319 0.000 0.963 234 D CA 1.507 55.706 54.000 0.331 0.000 0.864 234 D CB -0.721 40.272 40.800 0.321 0.000 0.936 234 D HN 0.330 nan 8.370 nan 0.000 0.505 235 V N -4.272 115.854 119.914 0.354 0.000 3.451 235 V HA 0.279 4.400 4.120 0.002 0.000 0.288 235 V C 1.761 178.097 176.094 0.402 0.000 1.502 235 V CA -0.517 62.001 62.300 0.363 0.000 1.026 235 V CB -0.641 31.407 31.823 0.374 0.000 0.840 235 V HN -0.069 nan 8.190 nan 0.000 0.437 236 F N 3.915 123.995 119.950 0.217 0.000 2.095 236 F HA 0.118 4.646 4.527 0.002 0.000 0.298 236 F C 2.199 178.139 175.800 0.234 0.000 1.104 236 F CA 2.114 60.203 58.000 0.148 0.000 1.232 236 F CB -0.883 38.202 39.000 0.141 0.000 0.987 236 F HN 0.247 nan 8.300 nan 0.000 0.475 237 G N -0.146 108.726 108.800 0.121 0.000 2.442 237 G HA2 -0.280 3.682 3.960 0.002 0.000 0.219 237 G HA3 -0.280 3.682 3.960 0.002 0.000 0.219 237 G C 1.432 176.320 174.900 -0.020 0.000 1.141 237 G CA 1.120 46.213 45.100 -0.012 0.000 0.763 237 G HN 0.390 nan 8.290 nan 0.000 0.554 238 D N -0.001 120.445 120.400 0.076 0.000 2.123 238 D HA -0.086 4.556 4.640 0.002 0.000 0.200 238 D C 2.006 178.192 176.300 -0.190 0.000 0.976 238 D CA 0.513 54.545 54.000 0.054 0.000 0.831 238 D CB -0.313 40.628 40.800 0.234 0.000 0.974 238 D HN 0.340 nan 8.370 nan 0.000 0.469 239 F N 2.560 122.288 119.950 -0.370 0.000 2.069 239 F HA -0.198 4.330 4.527 0.002 0.000 0.298 239 F C 2.118 177.778 175.800 -0.233 0.000 1.113 239 F CA 1.547 59.200 58.000 -0.577 0.000 1.214 239 F CB -0.056 38.859 39.000 -0.142 0.000 0.978 239 F HN -0.240 nan 8.300 nan 0.000 0.474 240 K N -0.051 120.144 120.400 -0.343 0.000 2.063 240 K HA -0.202 4.119 4.320 0.002 0.000 0.208 240 K C 1.773 178.223 176.600 -0.249 0.000 1.048 240 K CA 1.767 57.851 56.287 -0.338 0.000 0.928 240 K CB -0.466 31.849 32.500 -0.309 0.000 0.713 240 K HN 0.298 nan 8.250 nan 0.000 0.442 241 D N 0.016 120.303 120.400 -0.188 0.000 2.117 241 D HA -0.179 4.463 4.640 0.002 0.000 0.197 241 D C 1.713 177.930 176.300 -0.139 0.000 0.987 241 D CA 0.989 54.916 54.000 -0.122 0.000 0.829 241 D CB -0.328 40.438 40.800 -0.055 0.000 0.961 241 D HN 0.198 nan 8.370 nan 0.000 0.460 242 Y N 0.280 120.394 120.300 -0.310 0.000 2.145 242 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 242 Y C 2.262 177.970 175.900 -0.320 0.000 1.145 242 Y CA 1.640 59.562 58.100 -0.298 0.000 1.148 242 Y CB -0.634 37.590 38.460 -0.393 0.000 0.981 242 Y HN 0.160 nan 8.280 nan 0.000 0.507 243 W N 1.480 122.296 121.300 -0.806 0.000 2.374 243 W HA -0.199 4.462 4.660 0.002 0.000 0.288 243 W C 1.025 177.229 176.519 -0.526 0.000 1.218 243 W CA 2.043 58.885 57.345 -0.839 0.000 1.245 243 W CB -0.092 28.824 29.460 -0.908 0.000 1.126 243 W HN 0.312 nan 8.180 nan 0.000 0.545 244 Q N -0.596 118.953 119.800 -0.417 0.000 2.280 244 Q HA 0.158 4.500 4.340 0.002 0.000 0.202 244 Q C 1.331 177.146 176.000 -0.309 0.000 0.903 244 Q CA 0.551 56.154 55.803 -0.332 0.000 0.948 244 Q CB 0.106 28.756 28.738 -0.146 0.000 1.058 244 Q HN 0.365 nan 8.270 nan 0.000 0.493 245 G N 1.694 110.274 108.800 -0.366 0.000 2.143 245 G HA2 -0.314 3.648 3.960 0.002 0.000 0.249 245 G HA3 -0.314 3.648 3.960 0.002 0.000 0.249 245 G C 0.733 175.541 174.900 -0.153 0.000 0.981 245 G CA 0.120 45.057 45.100 -0.271 0.000 0.665 245 G HN 0.336 nan 8.290 nan 0.000 0.528 246 R N -0.337 120.089 120.500 -0.124 0.000 2.362 246 R HA 0.429 4.771 4.340 0.002 0.000 0.227 246 R C 0.697 176.979 176.300 -0.030 0.000 0.905 246 R CA 0.784 56.844 56.100 -0.067 0.000 1.067 246 R CB 0.656 30.922 30.300 -0.058 0.000 1.078 246 R HN 0.280 nan 8.270 nan 0.000 0.516 247 S N -0.213 115.479 115.700 -0.014 0.000 2.607 247 S HA 0.352 4.823 4.470 0.002 0.000 0.273 247 S C -0.575 174.101 174.600 0.127 0.000 1.148 247 S CA -0.645 57.588 58.200 0.055 0.000 0.833 247 S CB 1.815 65.059 63.200 0.073 0.000 1.130 247 S HN 0.205 nan 8.310 nan 0.000 0.470 248 T N -0.660 113.983 114.554 0.148 0.000 2.944 248 T HA 0.517 4.868 4.350 0.002 0.000 0.284 248 T C 1.168 175.991 174.700 0.205 0.000 1.010 248 T CA -0.322 61.889 62.100 0.186 0.000 1.025 248 T CB 1.095 70.021 68.868 0.097 0.000 1.079 248 T HN 0.491 nan 8.240 nan 0.000 0.516 249 V N 0.894 120.902 119.914 0.157 0.000 2.427 249 V HA -0.088 4.033 4.120 0.002 0.000 0.248 249 V C 2.367 178.426 176.094 -0.058 0.000 1.051 249 V CA 2.143 64.356 62.300 -0.144 0.000 1.048 249 V CB -0.946 30.835 31.823 -0.070 0.000 0.666 249 V HN 0.965 nan 8.190 nan 0.000 0.456 250 E N 0.206 120.412 120.200 0.011 0.000 2.051 250 E HA -0.244 4.107 4.350 0.002 0.000 0.192 250 E C 2.305 178.921 176.600 0.027 0.000 0.991 250 E CA 1.905 58.310 56.400 0.009 0.000 0.799 250 E CB -0.411 29.301 29.700 0.019 0.000 0.748 250 E HN 0.640 nan 8.360 nan 0.000 0.449 251 R N -0.554 119.984 120.500 0.063 0.000 2.081 251 R HA -0.206 4.136 4.340 0.002 0.000 0.235 251 R C 2.289 178.672 176.300 0.139 0.000 1.131 251 R CA 1.244 57.395 56.100 0.086 0.000 0.960 251 R CB -0.491 29.866 30.300 0.094 0.000 0.856 251 R HN 0.231 nan 8.270 nan 0.000 0.436 252 Y N 0.986 121.277 120.300 -0.014 0.000 2.097 252 Y HA -0.195 4.357 4.550 0.003 0.000 0.282 252 Y C 2.018 177.933 175.900 0.025 0.000 1.152 252 Y CA 1.677 59.775 58.100 -0.004 0.000 1.136 252 Y CB -0.674 37.708 38.460 -0.131 0.000 0.975 252 Y HN -0.084 nan 8.280 nan 0.000 0.498 253 V N 0.730 120.545 119.914 -0.165 0.000 2.407 253 V HA -0.280 3.841 4.120 0.002 0.000 0.248 253 V C 2.126 178.160 176.094 -0.099 0.000 1.055 253 V CA 2.186 64.361 62.300 -0.208 0.000 1.049 253 V CB -0.891 30.842 31.823 -0.149 0.000 0.662 253 V HN 0.436 nan 8.190 nan 0.000 0.455 254 D N -0.009 120.369 120.400 -0.038 0.000 2.149 254 D HA -0.179 4.462 4.640 0.002 0.000 0.198 254 D C 2.003 178.305 176.300 0.004 0.000 0.990 254 D CA 1.303 55.295 54.000 -0.014 0.000 0.839 254 D CB -0.113 40.691 40.800 0.007 0.000 0.948 254 D HN 0.410 nan 8.370 nan 0.000 0.460 255 L N -0.218 121.029 121.223 0.041 0.000 2.156 255 L HA -0.064 4.277 4.340 0.002 0.000 0.208 255 L C 2.341 179.246 176.870 0.058 0.000 1.095 255 L CA 0.453 55.339 54.840 0.077 0.000 0.770 255 L CB -0.247 41.911 42.059 0.165 0.000 0.914 255 L HN 0.205 nan 8.230 nan 0.000 0.439 256 L N -1.014 120.210 121.223 0.001 0.000 2.156 256 L HA -0.156 4.185 4.340 0.002 0.000 0.208 256 L C 2.573 179.452 176.870 0.016 0.000 1.095 256 L CA 0.902 55.747 54.840 0.008 0.000 0.770 256 L CB -0.398 41.614 42.059 -0.078 0.000 0.914 256 L HN 0.298 nan 8.230 nan 0.000 0.439 257 Q N -0.061 119.723 119.800 -0.028 0.000 2.079 257 Q HA -0.174 4.168 4.340 0.002 0.000 0.200 257 Q C 2.365 178.348 176.000 -0.028 0.000 0.974 257 Q CA 1.355 57.135 55.803 -0.038 0.000 0.840 257 Q CB -0.060 28.642 28.738 -0.060 0.000 0.898 257 Q HN 0.424 nan 8.270 nan 0.000 0.430 258 R N 0.509 120.993 120.500 -0.026 0.000 2.081 258 R HA -0.187 4.155 4.340 0.002 0.000 0.235 258 R C 2.355 178.608 176.300 -0.078 0.000 1.131 258 R CA 1.475 57.548 56.100 -0.046 0.000 0.960 258 R CB -0.245 30.039 30.300 -0.028 0.000 0.856 258 R HN 0.339 nan 8.270 nan 0.000 0.436 259 Q N 0.928 120.713 119.800 -0.025 0.000 2.084 259 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 259 Q C 1.328 177.274 176.000 -0.090 0.000 0.978 259 Q CA 1.970 57.759 55.803 -0.024 0.000 0.844 259 Q CB -0.077 28.752 28.738 0.152 0.000 0.898 259 Q HN 0.178 nan 8.270 nan 0.000 0.426 260 D N -0.419 119.991 120.400 0.018 0.000 2.182 260 D HA -0.108 4.533 4.640 0.002 0.000 0.201 260 D C 1.058 177.306 176.300 -0.088 0.000 0.986 260 D CA 1.317 55.357 54.000 0.067 0.000 0.847 260 D CB -0.001 40.925 40.800 0.211 0.000 0.942 260 D HN 0.382 nan 8.370 nan 0.000 0.467 261 A N -1.257 121.486 122.820 -0.128 0.000 2.345 261 A HA 0.151 4.472 4.320 0.002 0.000 0.225 261 A C 1.881 179.307 177.584 -0.265 0.000 1.243 261 A CA 0.340 52.289 52.037 -0.147 0.000 0.875 261 A CB -0.018 18.927 19.000 -0.091 0.000 0.929 261 A HN 0.137 nan 8.150 nan 0.000 0.502 262 T N -0.249 114.012 114.554 -0.488 0.000 3.035 262 T HA 0.247 4.598 4.350 0.002 0.000 0.259 262 T C 0.031 174.218 174.700 -0.855 0.000 1.078 262 T CA 0.745 62.392 62.100 -0.756 0.000 1.132 262 T CB -0.216 67.991 68.868 -1.102 0.000 0.900 262 T HN 0.331 nan 8.240 nan 0.000 0.480 263 F N 0.613 120.365 119.950 -0.330 0.000 2.613 263 F HA 0.555 5.084 4.527 0.002 0.000 0.342 263 F C -2.338 173.302 175.800 -0.267 0.000 1.066 263 F CA -3.063 54.723 58.000 -0.356 0.000 1.002 263 F CB -0.228 38.358 39.000 -0.690 0.000 1.319 263 F HN -0.281 nan 8.300 nan 0.000 0.495 264 P HA 0.159 nan 4.420 nan 0.000 0.270 264 P C 0.757 178.107 177.300 0.083 0.000 1.223 264 P CA 0.044 63.155 63.100 0.018 0.000 0.785 264 P CB 0.569 32.273 31.700 0.005 0.000 0.923 265 G N 1.771 110.614 108.800 0.072 0.000 2.462 265 G HA2 -0.246 3.715 3.960 0.002 0.000 0.220 265 G HA3 -0.246 3.715 3.960 0.002 0.000 0.220 265 G C 0.943 175.903 174.900 0.101 0.000 1.121 265 G CA 0.605 45.766 45.100 0.103 0.000 0.758 265 G HN 0.684 nan 8.290 nan 0.000 0.559 266 N N -0.220 118.508 118.700 0.047 0.000 2.314 266 N HA 0.044 4.786 4.740 0.002 0.000 0.200 266 N C 0.490 175.951 175.510 -0.081 0.000 1.135 266 N CA -0.832 52.205 53.050 -0.020 0.000 0.835 266 N CB -0.722 37.752 38.487 -0.021 0.000 0.989 266 N HN 0.558 nan 8.380 nan 0.000 0.478 267 Y N -0.499 119.665 120.300 -0.226 0.000 2.457 267 Y HA 0.441 4.992 4.550 0.002 0.000 0.341 267 Y C -0.467 175.289 175.900 -0.240 0.000 1.240 267 Y CA -1.173 56.663 58.100 -0.440 0.000 1.437 267 Y CB 0.681 38.737 38.460 -0.672 0.000 1.328 267 Y HN -0.182 nan 8.280 nan 0.000 0.588 268 V N 4.683 124.448 119.914 -0.248 0.000 2.443 268 V HA 0.303 4.424 4.120 0.002 0.000 0.293 268 V C -0.459 175.629 176.094 -0.009 0.000 1.021 268 V CA -1.235 60.914 62.300 -0.252 0.000 0.848 268 V CB 1.262 33.006 31.823 -0.132 0.000 0.998 268 V HN 0.683 nan 8.190 nan 0.000 0.424 269 K N 4.206 124.545 120.400 -0.102 0.000 2.156 269 K HA 0.522 4.843 4.320 0.002 0.000 0.271 269 K C -0.393 176.133 176.600 -0.124 0.000 0.995 269 K CA -0.553 55.734 56.287 -0.000 0.000 0.890 269 K CB 1.985 34.543 32.500 0.096 0.000 1.073 269 K HN 0.664 nan 8.250 nan 0.000 0.454 270 M N 4.435 123.942 119.600 -0.155 0.000 2.146 270 M HA 0.118 4.599 4.480 0.002 0.000 0.352 270 M C -0.244 175.969 176.300 -0.145 0.000 1.343 270 M CA -0.031 55.126 55.300 -0.238 0.000 1.115 270 M CB 0.314 32.654 32.600 -0.433 0.000 1.657 270 M HN 0.142 nan 8.290 nan 0.000 0.471 271 R N 5.862 126.255 120.500 -0.177 0.000 2.407 271 R HA 0.674 5.015 4.340 0.002 0.000 0.303 271 R C -1.131 175.080 176.300 -0.148 0.000 0.981 271 R CA -0.257 55.715 56.100 -0.214 0.000 0.905 271 R CB 1.015 31.131 30.300 -0.308 0.000 1.099 271 R HN 0.733 nan 8.270 nan 0.000 0.459 272 F N -1.517 118.223 119.950 -0.349 0.000 2.693 272 F HA 0.392 4.920 4.527 0.002 0.000 0.309 272 F C -0.360 175.279 175.800 -0.269 0.000 1.129 272 F CA -1.086 56.713 58.000 -0.334 0.000 0.948 272 F CB 1.017 39.750 39.000 -0.444 0.000 1.315 272 F HN 0.254 nan 8.300 nan 0.000 0.447 273 L N 0.352 121.554 121.223 -0.035 0.000 2.701 273 L HA 0.402 4.743 4.340 0.002 0.000 0.238 273 L C -0.310 176.711 176.870 0.252 0.000 1.106 273 L CA 0.231 55.097 54.840 0.044 0.000 0.898 273 L CB 0.319 42.387 42.059 0.014 0.000 1.188 273 L HN 0.837 nan 8.230 nan 0.000 0.508 274 E N -0.214 120.138 120.200 0.254 0.000 2.429 274 E HA 0.510 4.861 4.350 0.002 0.000 0.280 274 E C -1.512 175.110 176.600 0.037 0.000 1.068 274 E CA -0.981 55.545 56.400 0.211 0.000 0.837 274 E CB 1.476 31.298 29.700 0.202 0.000 1.357 274 E HN 0.078 nan 8.360 nan 0.000 0.455 275 N N -1.404 117.188 118.700 -0.179 0.000 3.378 275 N HA 0.104 4.845 4.740 0.002 0.000 0.294 275 N C 0.428 175.431 175.510 -0.845 0.000 1.544 275 N CA -0.313 52.405 53.050 -0.555 0.000 0.872 275 N CB -0.216 37.957 38.487 -0.522 0.000 1.670 275 N HN 0.708 nan 8.380 nan 0.000 0.551 276 H N -1.747 116.649 119.070 -1.123 0.000 2.518 276 H HA 0.050 4.607 4.556 0.002 0.000 0.289 276 H C -0.549 174.586 175.328 -0.322 0.000 1.051 276 H CA 1.277 56.832 56.048 -0.821 0.000 1.280 276 H CB -0.059 29.336 29.762 -0.611 0.000 1.380 276 H HN 0.524 nan 8.280 nan 0.000 0.566 277 D N 0.364 120.352 120.400 -0.686 0.000 2.349 277 D HA 0.123 4.765 4.640 0.002 0.000 0.214 277 D C -0.128 176.085 176.300 -0.145 0.000 1.063 277 D CA 0.074 53.815 54.000 -0.431 0.000 0.847 277 D CB 0.414 40.914 40.800 -0.500 0.000 0.933 277 D HN 0.360 nan 8.370 nan 0.000 0.513 278 N N -0.214 118.434 118.700 -0.086 0.000 2.357 278 N HA 0.418 5.159 4.740 0.002 0.000 0.284 278 N C -0.657 174.915 175.510 0.103 0.000 1.236 278 N CA -0.555 52.549 53.050 0.090 0.000 0.774 278 N CB 2.203 40.850 38.487 0.266 0.000 1.534 278 N HN -0.158 nan 8.380 nan 0.000 0.478 279 A N 1.153 124.061 122.820 0.148 0.000 2.555 279 A HA 0.097 4.419 4.320 0.002 0.000 0.233 279 A C 0.647 178.326 177.584 0.159 0.000 1.060 279 A CA 0.109 52.225 52.037 0.131 0.000 0.759 279 A CB 0.132 19.214 19.000 0.136 0.000 0.995 279 A HN 0.447 nan 8.150 nan 0.000 0.506 280 R N 1.599 122.181 120.500 0.138 0.000 2.734 280 R HA 0.004 4.345 4.340 0.002 0.000 0.266 280 R C 1.506 177.879 176.300 0.122 0.000 1.044 280 R CA 0.199 56.389 56.100 0.149 0.000 1.128 280 R CB -0.043 30.340 30.300 0.137 0.000 1.010 280 R HN 1.002 nan 8.270 nan 0.000 0.461 281 M N 1.743 121.412 119.600 0.115 0.000 2.108 281 M HA -0.181 4.300 4.480 0.002 0.000 0.257 281 M C 0.750 177.045 176.300 -0.009 0.000 1.071 281 M CA 1.909 57.243 55.300 0.057 0.000 1.093 281 M CB 0.140 32.774 32.600 0.057 0.000 1.345 281 M HN 0.311 nan 8.290 nan 0.000 0.403 282 M N 0.180 119.789 119.600 0.014 0.000 2.581 282 M HA 0.073 4.554 4.480 0.002 0.000 0.224 282 M C 1.754 178.016 176.300 -0.063 0.000 1.171 282 M CA 0.565 55.842 55.300 -0.038 0.000 0.993 282 M CB -1.086 31.532 32.600 0.031 0.000 1.685 282 M HN 0.487 nan 8.290 nan 0.000 0.479 283 S N -1.103 114.586 115.700 -0.018 0.000 2.499 283 S HA 0.136 4.607 4.470 0.002 0.000 0.225 283 S C 1.742 176.322 174.600 -0.032 0.000 1.050 283 S CA -0.070 58.154 58.200 0.040 0.000 0.928 283 S CB -0.174 63.095 63.200 0.114 0.000 0.803 283 S HN 0.450 nan 8.310 nan 0.000 0.506 284 L N 1.309 122.512 121.223 -0.034 0.000 2.093 284 L HA 0.168 4.509 4.340 0.002 0.000 0.208 284 L C 1.296 178.193 176.870 0.044 0.000 1.085 284 L CA 0.961 55.821 54.840 0.033 0.000 0.755 284 L CB -0.459 41.573 42.059 -0.046 0.000 0.904 284 L HN 0.545 nan 8.230 nan 0.000 0.435 285 M N -3.339 116.105 119.600 -0.260 0.000 2.667 285 M HA 0.395 4.877 4.480 0.002 0.000 0.286 285 M C -0.547 175.413 176.300 -0.566 0.000 1.270 285 M CA -0.668 54.530 55.300 -0.170 0.000 0.826 285 M CB 2.294 34.941 32.600 0.078 0.000 1.743 285 M HN -0.118 nan 8.290 nan 0.000 0.460 286 H N -0.258 118.906 119.070 0.157 0.000 2.985 286 H HA 0.367 4.925 4.556 0.002 0.000 0.246 286 H C -0.777 174.605 175.328 0.090 0.000 1.181 286 H CA -0.022 56.087 56.048 0.101 0.000 0.972 286 H CB 0.665 30.476 29.762 0.082 0.000 2.016 286 H HN 0.841 nan 8.280 nan 0.000 0.672 287 S N -0.779 115.018 115.700 0.161 0.000 2.556 287 S HA 0.303 4.774 4.470 0.002 0.000 0.271 287 S C 0.686 175.351 174.600 0.109 0.000 1.135 287 S CA -0.955 57.324 58.200 0.133 0.000 0.858 287 S CB 3.538 66.818 63.200 0.132 0.000 1.114 287 S HN 0.092 nan 8.310 nan 0.000 0.468 288 K N 0.742 121.200 120.400 0.098 0.000 2.097 288 K HA -0.038 4.284 4.320 0.002 0.000 0.206 288 K C 2.173 178.826 176.600 0.087 0.000 1.049 288 K CA 1.453 57.792 56.287 0.087 0.000 0.933 288 K CB -0.697 31.851 32.500 0.079 0.000 0.717 288 K HN 0.763 nan 8.250 nan 0.000 0.442 289 A N 1.132 124.008 122.820 0.094 0.000 1.940 289 A HA -0.223 4.098 4.320 0.002 0.000 0.219 289 A C 1.832 179.489 177.584 0.121 0.000 1.176 289 A CA 1.771 53.868 52.037 0.099 0.000 0.631 289 A CB -0.417 18.641 19.000 0.096 0.000 0.814 289 A HN 0.427 nan 8.150 nan 0.000 0.446 290 E N -0.513 119.771 120.200 0.140 0.000 2.072 290 E HA -0.029 4.322 4.350 0.002 0.000 0.190 290 E C 2.352 179.011 176.600 0.098 0.000 0.982 290 E CA 0.792 57.295 56.400 0.172 0.000 0.803 290 E CB -0.269 29.570 29.700 0.230 0.000 0.755 290 E HN 0.609 nan 8.360 nan 0.000 0.453 291 A N 0.864 123.729 122.820 0.074 0.000 1.908 291 A HA -0.180 4.142 4.320 0.002 0.000 0.218 291 A C 2.463 180.092 177.584 0.075 0.000 1.181 291 A CA 1.311 53.383 52.037 0.057 0.000 0.627 291 A CB -0.721 18.314 19.000 0.059 0.000 0.818 291 A HN 0.127 nan 8.150 nan 0.000 0.445 292 V N 0.967 120.930 119.914 0.082 0.000 2.295 292 V HA -0.278 3.844 4.120 0.002 0.000 0.246 292 V C 2.328 178.491 176.094 0.115 0.000 1.049 292 V CA 2.156 64.505 62.300 0.082 0.000 1.024 292 V CB -0.950 30.918 31.823 0.075 0.000 0.648 292 V HN 0.569 nan 8.190 nan 0.000 0.447 293 N N 0.553 119.336 118.700 0.139 0.000 2.120 293 N HA -0.131 4.611 4.740 0.002 0.000 0.188 293 N C 1.670 177.315 175.510 0.225 0.000 1.024 293 N CA 1.414 54.572 53.050 0.180 0.000 0.852 293 N CB -0.442 38.159 38.487 0.191 0.000 1.003 293 N HN 0.539 nan 8.380 nan 0.000 0.424 294 N N 0.590 119.397 118.700 0.179 0.000 2.395 294 N HA 0.078 4.820 4.740 0.002 0.000 0.175 294 N C 1.834 177.490 175.510 0.243 0.000 1.029 294 N CA 0.122 53.301 53.050 0.215 0.000 0.897 294 N CB 0.255 38.759 38.487 0.028 0.000 0.991 294 N HN 0.208 nan 8.380 nan 0.000 0.441 295 L N 0.828 122.163 121.223 0.186 0.000 2.056 295 L HA -0.093 4.248 4.340 0.002 0.000 0.207 295 L C 2.186 179.235 176.870 0.298 0.000 1.078 295 L CA 1.025 56.000 54.840 0.225 0.000 0.749 295 L CB -0.589 41.551 42.059 0.135 0.000 0.901 295 L HN 0.095 nan 8.230 nan 0.000 0.433 296 T N -1.081 113.606 114.554 0.222 0.000 2.788 296 T HA -0.269 4.083 4.350 0.002 0.000 0.268 296 T C 1.453 176.365 174.700 0.355 0.000 1.044 296 T CA 1.389 63.627 62.100 0.231 0.000 1.139 296 T CB -0.352 68.635 68.868 0.199 0.000 0.867 296 T HN 0.530 nan 8.240 nan 0.000 0.454 297 W N 2.469 123.864 121.300 0.157 0.000 2.355 297 W HA -0.144 4.517 4.660 0.002 0.000 0.309 297 W C 1.902 178.489 176.519 0.113 0.000 1.206 297 W CA 1.192 58.624 57.345 0.145 0.000 1.284 297 W CB -0.178 29.372 29.460 0.150 0.000 1.145 297 W HN 0.364 nan 8.180 nan 0.000 0.502 298 I N -3.097 117.487 120.570 0.023 0.000 2.928 298 I HA -0.072 4.099 4.170 0.002 0.000 0.266 298 I C 1.829 177.841 176.117 -0.174 0.000 1.234 298 I CA 1.000 62.169 61.300 -0.218 0.000 1.483 298 I CB -1.020 36.868 38.000 -0.187 0.000 1.097 298 I HN -0.183 nan 8.210 nan 0.000 0.455 299 F N 0.521 120.417 119.950 -0.090 0.000 2.387 299 F HA 0.151 4.680 4.527 0.002 0.000 0.294 299 F C 2.321 178.084 175.800 -0.061 0.000 1.093 299 F CA 0.802 58.761 58.000 -0.067 0.000 1.420 299 F CB 0.054 39.042 39.000 -0.020 0.000 1.086 299 F HN -0.006 nan 8.300 nan 0.000 0.531 300 M N -0.518 119.183 119.600 0.169 0.000 2.510 300 M HA 0.064 4.545 4.480 0.002 0.000 0.256 300 M C 0.490 176.877 176.300 0.146 0.000 1.132 300 M CA 0.603 56.013 55.300 0.183 0.000 1.105 300 M CB -0.837 31.914 32.600 0.252 0.000 1.375 300 M HN 0.046 nan 8.290 nan 0.000 0.477 301 Q N 1.003 120.732 119.800 -0.117 0.000 2.474 301 Q HA 0.086 4.427 4.340 0.002 0.000 0.256 301 Q C 0.408 176.241 176.000 -0.278 0.000 1.048 301 Q CA 0.025 55.692 55.803 -0.226 0.000 0.922 301 Q CB 0.827 29.265 28.738 -0.499 0.000 1.288 301 Q HN 0.156 nan 8.270 nan 0.000 0.484 302 R N 0.930 121.046 120.500 -0.641 0.000 2.399 302 R HA 0.261 4.602 4.340 0.002 0.000 0.324 302 R C -0.203 175.824 176.300 -0.455 0.000 1.030 302 R CA 0.801 56.497 56.100 -0.673 0.000 0.984 302 R CB -0.537 29.087 30.300 -1.126 0.000 0.961 302 R HN 0.819 nan 8.270 nan 0.000 0.433 303 G N 3.408 111.986 108.800 -0.371 0.000 2.350 303 G HA2 0.070 4.031 3.960 0.002 0.000 0.276 303 G HA3 0.070 4.031 3.960 0.002 0.000 0.276 303 G C -1.731 172.995 174.900 -0.289 0.000 1.313 303 G CA -0.776 44.123 45.100 -0.335 0.000 0.903 303 G HN 0.546 nan 8.290 nan 0.000 0.490 304 I N 2.270 122.675 120.570 -0.275 0.000 2.447 304 I HA 0.545 4.716 4.170 0.002 0.000 0.287 304 I C -2.271 173.645 176.117 -0.334 0.000 1.023 304 I CA -2.899 58.231 61.300 -0.283 0.000 1.083 304 I CB 2.778 40.644 38.000 -0.223 0.000 1.245 304 I HN 0.329 nan 8.210 nan 0.000 0.434 305 P HA 0.132 nan 4.420 nan 0.000 0.275 305 P C -1.151 175.942 177.300 -0.345 0.000 1.227 305 P CA -0.404 62.377 63.100 -0.531 0.000 0.781 305 P CB 1.495 32.501 31.700 -1.157 0.000 0.906 306 L N 4.353 125.444 121.223 -0.220 0.000 2.309 306 L HA 0.462 4.803 4.340 0.002 0.000 0.282 306 L C -0.695 176.158 176.870 -0.028 0.000 1.036 306 L CA -0.486 54.289 54.840 -0.109 0.000 0.806 306 L CB 0.521 42.505 42.059 -0.125 0.000 1.220 306 L HN 0.186 nan 8.230 nan 0.000 0.429 307 I N 5.467 126.061 120.570 0.040 0.000 2.389 307 I HA 0.219 4.390 4.170 0.002 0.000 0.288 307 I C -0.858 175.249 176.117 -0.016 0.000 0.999 307 I CA -0.572 60.783 61.300 0.091 0.000 1.129 307 I CB 1.211 39.344 38.000 0.221 0.000 1.288 307 I HN 0.590 nan 8.210 nan 0.000 0.444 308 Y N 7.146 127.350 120.300 -0.159 0.000 2.310 308 Y HA 0.280 4.831 4.550 0.002 0.000 0.326 308 Y C 0.724 176.441 175.900 -0.304 0.000 1.151 308 Y CA -1.295 56.643 58.100 -0.271 0.000 1.195 308 Y CB 0.824 39.200 38.460 -0.140 0.000 1.210 308 Y HN 0.700 nan 8.280 nan 0.000 0.483 309 N N 3.053 121.176 118.700 -0.961 0.000 2.357 309 N HA 0.234 4.975 4.740 0.002 0.000 0.257 309 N C 0.814 176.070 175.510 -0.423 0.000 1.250 309 N CA 0.617 53.277 53.050 -0.649 0.000 0.862 309 N CB 0.375 38.658 38.487 -0.339 0.000 1.066 309 N HN 1.054 nan 8.380 nan 0.000 0.468 310 G N 1.399 110.124 108.800 -0.124 0.000 2.254 310 G HA2 -0.381 3.580 3.960 0.002 0.000 0.225 310 G HA3 -0.381 3.580 3.960 0.002 0.000 0.225 310 G C 0.704 175.610 174.900 0.010 0.000 1.003 310 G CA 0.412 45.511 45.100 -0.003 0.000 0.622 310 G HN 0.678 nan 8.290 nan 0.000 0.507 311 Q N 0.777 120.553 119.800 -0.040 0.000 2.124 311 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 311 Q C 2.437 178.427 176.000 -0.017 0.000 0.977 311 Q CA 1.952 57.769 55.803 0.023 0.000 0.850 311 Q CB -0.229 28.544 28.738 0.058 0.000 0.901 311 Q HN 0.724 nan 8.270 nan 0.000 0.429 312 E N -0.323 119.789 120.200 -0.147 0.000 2.333 312 E HA -0.171 4.180 4.350 0.002 0.000 0.198 312 E C 0.373 176.735 176.600 -0.397 0.000 1.007 312 E CA 0.841 57.055 56.400 -0.311 0.000 0.845 312 E CB -0.124 29.290 29.700 -0.476 0.000 0.766 312 E HN 0.438 nan 8.360 nan 0.000 0.507 313 F N 0.847 120.832 119.950 0.058 0.000 2.708 313 F HA 0.387 4.915 4.527 0.002 0.000 0.300 313 F C 0.590 176.440 175.800 0.084 0.000 1.118 313 F CA -0.754 57.271 58.000 0.042 0.000 1.307 313 F CB -0.030 38.967 39.000 -0.006 0.000 0.986 313 F HN -0.154 nan 8.300 nan 0.000 0.522 314 L N -0.189 121.157 121.223 0.205 0.000 3.634 314 L HA -0.256 4.085 4.340 0.002 0.000 0.423 314 L C 0.747 177.792 176.870 0.292 0.000 1.253 314 L CA 0.072 55.036 54.840 0.206 0.000 0.885 314 L CB -2.175 40.008 42.059 0.207 0.000 1.789 314 L HN 0.279 nan 8.230 nan 0.000 0.904 315 A N 0.274 123.253 122.820 0.265 0.000 2.561 315 A HA 0.174 4.495 4.320 0.002 0.000 0.234 315 A C 1.245 178.965 177.584 0.226 0.000 1.055 315 A CA 0.907 53.116 52.037 0.288 0.000 0.756 315 A CB 0.235 19.345 19.000 0.183 0.000 0.986 315 A HN 0.560 nan 8.150 nan 0.000 0.505 316 E N -0.419 119.919 120.200 0.230 0.000 2.413 316 E HA 0.044 4.396 4.350 0.002 0.000 0.203 316 E C -0.203 176.514 176.600 0.195 0.000 0.957 316 E CA 0.119 56.599 56.400 0.133 0.000 0.950 316 E CB 0.294 29.983 29.700 -0.018 0.000 0.957 316 E HN 0.854 nan 8.360 nan 0.000 0.497 317 H N 1.197 120.347 119.070 0.135 0.000 2.467 317 H HA 0.174 4.732 4.556 0.002 0.000 0.326 317 H C -0.633 174.784 175.328 0.148 0.000 1.094 317 H CA -0.505 55.620 56.048 0.127 0.000 1.253 317 H CB 0.917 30.747 29.762 0.114 0.000 1.439 317 H HN -0.157 nan 8.280 nan 0.000 0.479 318 Q N 6.754 126.311 119.800 -0.406 0.000 2.344 318 Q HA 0.245 4.586 4.340 0.002 0.000 0.253 318 Q C -2.359 173.436 176.000 -0.341 0.000 1.050 318 Q CA -2.001 53.674 55.803 -0.212 0.000 0.912 318 Q CB 0.531 29.205 28.738 -0.106 0.000 1.258 318 Q HN 0.509 nan 8.270 nan 0.000 0.443 319 P HA -0.081 nan 4.420 nan 0.000 0.265 319 P C -0.553 176.828 177.300 0.135 0.000 1.193 319 P CA 0.151 63.333 63.100 0.136 0.000 0.765 319 P CB 0.911 32.753 31.700 0.236 0.000 0.823 320 S N 2.404 118.197 115.700 0.154 0.000 2.558 320 S HA 0.016 4.487 4.470 0.002 0.000 0.287 320 S C 1.255 175.921 174.600 0.110 0.000 1.321 320 S CA -0.164 58.106 58.200 0.117 0.000 1.048 320 S CB -0.187 63.118 63.200 0.175 0.000 0.844 320 S HN 0.333 nan 8.310 nan 0.000 0.512 321 L N 3.267 124.364 121.223 -0.211 0.000 2.529 321 L HA 0.144 4.485 4.340 0.002 0.000 0.223 321 L C 0.788 177.522 176.870 -0.227 0.000 1.113 321 L CA 0.480 55.156 54.840 -0.272 0.000 0.861 321 L CB -0.229 41.378 42.059 -0.753 0.000 1.012 321 L HN 0.666 nan 8.230 nan 0.000 0.461 322 F N -1.628 118.444 119.950 0.203 0.000 2.637 322 F HA 0.213 4.741 4.527 0.002 0.000 0.284 322 F C 0.650 176.513 175.800 0.105 0.000 1.105 322 F CA -0.530 57.552 58.000 0.137 0.000 1.356 322 F CB 0.292 39.355 39.000 0.104 0.000 1.096 322 F HN -0.118 nan 8.300 nan 0.000 0.616 323 D N 0.412 120.964 120.400 0.252 0.000 2.433 323 D HA 0.219 4.861 4.640 0.002 0.000 0.236 323 D C -0.347 176.002 176.300 0.082 0.000 1.026 323 D CA -0.752 53.339 54.000 0.152 0.000 0.884 323 D CB 1.953 42.841 40.800 0.146 0.000 1.384 323 D HN -0.108 nan 8.370 nan 0.000 0.477 324 R N 0.850 121.373 120.500 0.037 0.000 2.523 324 R HA -0.087 4.254 4.340 0.002 0.000 0.281 324 R C -0.531 175.762 176.300 -0.012 0.000 0.969 324 R CA 0.858 56.948 56.100 -0.016 0.000 1.093 324 R CB 0.209 30.500 30.300 -0.016 0.000 0.917 324 R HN 0.278 nan 8.270 nan 0.000 0.408 325 D N 2.843 123.208 120.400 -0.059 0.000 3.100 325 D HA 0.075 4.716 4.640 0.002 0.000 0.350 325 D C -1.022 175.248 176.300 -0.051 0.000 1.310 325 D CA -0.213 53.781 54.000 -0.010 0.000 0.741 325 D CB 0.563 41.415 40.800 0.086 0.000 1.248 325 D HN 0.495 nan 8.370 nan 0.000 0.527 326 T N 1.534 116.041 114.554 -0.078 0.000 2.891 326 T HA -0.045 4.307 4.350 0.002 0.000 0.296 326 T C 1.814 176.473 174.700 -0.067 0.000 1.025 326 T CA 0.429 62.473 62.100 -0.093 0.000 1.149 326 T CB 0.433 69.253 68.868 -0.081 0.000 1.007 326 T HN 0.359 nan 8.240 nan 0.000 0.528 327 M N 2.312 121.861 119.600 -0.085 0.000 2.428 327 M HA 0.183 4.665 4.480 0.002 0.000 0.239 327 M C 1.361 177.606 176.300 -0.092 0.000 1.121 327 M CA 0.427 55.694 55.300 -0.054 0.000 1.019 327 M CB -0.165 32.401 32.600 -0.056 0.000 1.485 327 M HN 0.345 nan 8.290 nan 0.000 0.484 328 V N 2.021 121.858 119.914 -0.129 0.000 2.324 328 V HA -0.257 3.864 4.120 0.002 0.000 0.250 328 V C 2.786 178.785 176.094 -0.158 0.000 1.060 328 V CA 2.371 64.573 62.300 -0.162 0.000 1.042 328 V CB -1.031 30.701 31.823 -0.153 0.000 0.650 328 V HN 0.736 nan 8.190 nan 0.000 0.450 329 A N -0.868 121.878 122.820 -0.125 0.000 2.218 329 A HA -0.010 4.312 4.320 0.002 0.000 0.209 329 A C 1.339 178.829 177.584 -0.157 0.000 1.168 329 A CA 0.530 52.485 52.037 -0.136 0.000 0.804 329 A CB -0.282 18.659 19.000 -0.098 0.000 0.834 329 A HN 0.472 nan 8.150 nan 0.000 0.482 330 D N 1.246 121.590 120.400 -0.094 0.000 2.767 330 D HA 0.131 4.773 4.640 0.002 0.000 0.231 330 D C -0.047 176.173 176.300 -0.134 0.000 1.105 330 D CA 0.200 54.187 54.000 -0.022 0.000 1.024 330 D CB -0.576 40.303 40.800 0.132 0.000 1.123 330 D HN 0.310 nan 8.370 nan 0.000 0.470 331 R N 0.786 121.003 120.500 -0.471 0.000 2.575 331 R HA 0.373 4.714 4.340 0.002 0.000 0.293 331 R C -0.006 175.928 176.300 -0.609 0.000 0.983 331 R CA -0.708 55.186 56.100 -0.344 0.000 0.887 331 R CB 1.786 31.914 30.300 -0.287 0.000 1.184 331 R HN 0.319 nan 8.270 nan 0.000 0.445 332 H N 0.728 119.849 119.070 0.084 0.000 3.007 332 H HA 0.302 4.859 4.556 0.002 0.000 0.251 332 H C 0.431 175.811 175.328 0.086 0.000 1.188 332 H CA 0.080 56.172 56.048 0.073 0.000 1.017 332 H CB 1.955 31.767 29.762 0.084 0.000 1.805 332 H HN 0.914 nan 8.280 nan 0.000 0.659 333 G N 0.386 109.288 108.800 0.170 0.000 2.327 333 G HA2 0.137 4.098 3.960 0.002 0.000 0.291 333 G HA3 0.137 4.098 3.960 0.002 0.000 0.291 333 G C -2.169 172.868 174.900 0.229 0.000 1.290 333 G CA -0.671 44.525 45.100 0.160 0.000 0.857 333 G HN 0.050 nan 8.290 nan 0.000 0.520 334 D N -0.453 120.068 120.400 0.200 0.000 2.890 334 D HA 0.458 5.099 4.640 0.002 0.000 0.233 334 D C 0.554 176.927 176.300 0.121 0.000 1.306 334 D CA 0.080 54.230 54.000 0.251 0.000 0.929 334 D CB 1.742 42.710 40.800 0.280 0.000 1.512 334 D HN 1.072 nan 8.370 nan 0.000 0.568 335 V N 1.460 121.409 119.914 0.059 0.000 3.043 335 V HA 0.251 4.373 4.120 0.002 0.000 0.357 335 V C 1.502 177.580 176.094 -0.027 0.000 1.372 335 V CA -0.069 62.242 62.300 0.018 0.000 1.214 335 V CB 0.037 31.872 31.823 0.021 0.000 1.224 335 V HN 0.436 nan 8.190 nan 0.000 0.507 336 T N 2.395 116.928 114.554 -0.036 0.000 2.665 336 T HA -0.087 4.264 4.350 0.002 0.000 0.268 336 T C -0.156 174.521 174.700 -0.038 0.000 1.035 336 T CA 2.823 64.889 62.100 -0.057 0.000 1.151 336 T CB -0.982 67.870 68.868 -0.026 0.000 0.862 336 T HN 0.539 nan 8.240 nan 0.000 0.438 337 P HA -0.021 nan 4.420 nan 0.000 0.217 337 P C 1.657 178.930 177.300 -0.045 0.000 1.150 337 P CA 0.561 63.649 63.100 -0.021 0.000 0.832 337 P CB -0.197 31.502 31.700 -0.001 0.000 0.787 338 L N -0.534 120.661 121.223 -0.046 0.000 1.989 338 L HA -0.162 4.179 4.340 0.002 0.000 0.211 338 L C 2.221 178.995 176.870 -0.160 0.000 1.071 338 L CA 1.940 56.734 54.840 -0.077 0.000 0.749 338 L CB -1.255 40.775 42.059 -0.049 0.000 0.890 338 L HN -0.151 nan 8.230 nan 0.000 0.431 339 I N -0.747 119.730 120.570 -0.154 0.000 2.226 339 I HA -0.317 3.855 4.170 0.002 0.000 0.245 339 I C 2.584 178.579 176.117 -0.204 0.000 1.100 339 I CA 1.414 62.579 61.300 -0.224 0.000 1.374 339 I CB -0.416 37.549 38.000 -0.059 0.000 1.057 339 I HN 0.429 nan 8.210 nan 0.000 0.413 340 Q N 0.506 120.239 119.800 -0.112 0.000 2.096 340 Q HA -0.282 4.060 4.340 0.002 0.000 0.204 340 Q C 2.179 178.122 176.000 -0.095 0.000 0.982 340 Q CA 1.636 57.391 55.803 -0.080 0.000 0.850 340 Q CB -0.182 28.525 28.738 -0.052 0.000 0.901 340 Q HN 0.220 nan 8.270 nan 0.000 0.422 341 K N 1.192 121.526 120.400 -0.110 0.000 2.057 341 K HA -0.087 4.234 4.320 0.002 0.000 0.206 341 K C 1.773 178.285 176.600 -0.147 0.000 1.050 341 K CA 1.081 57.310 56.287 -0.098 0.000 0.935 341 K CB -0.347 32.110 32.500 -0.072 0.000 0.715 341 K HN 0.136 nan 8.250 nan 0.000 0.439 342 L N -0.082 120.970 121.223 -0.284 0.000 2.042 342 L HA -0.194 4.147 4.340 0.002 0.000 0.210 342 L C 2.242 178.941 176.870 -0.285 0.000 1.076 342 L CA 1.039 55.613 54.840 -0.444 0.000 0.749 342 L CB -0.481 40.930 42.059 -1.081 0.000 0.893 342 L HN -0.007 nan 8.230 nan 0.000 0.432 343 V N -0.074 119.718 119.914 -0.204 0.000 2.392 343 V HA -0.310 3.812 4.120 0.002 0.000 0.249 343 V C 2.764 178.866 176.094 0.013 0.000 1.059 343 V CA 2.353 64.677 62.300 0.040 0.000 1.051 343 V CB -0.935 30.930 31.823 0.071 0.000 0.658 343 V HN 0.731 nan 8.190 nan 0.000 0.455 344 T N -1.443 113.094 114.554 -0.029 0.000 2.821 344 T HA -0.127 4.225 4.350 0.002 0.000 0.267 344 T C 1.783 176.472 174.700 -0.019 0.000 1.046 344 T CA 1.690 63.778 62.100 -0.021 0.000 1.139 344 T CB -0.455 68.399 68.868 -0.024 0.000 0.871 344 T HN 0.419 nan 8.240 nan 0.000 0.454 345 I N 0.981 121.537 120.570 -0.023 0.000 2.202 345 I HA -0.041 4.130 4.170 0.002 0.000 0.242 345 I C 2.791 178.897 176.117 -0.018 0.000 1.091 345 I CA 1.257 62.547 61.300 -0.017 0.000 1.368 345 I CB -0.388 37.606 38.000 -0.010 0.000 1.058 345 I HN 0.187 nan 8.210 nan 0.000 0.410 346 K N 1.367 121.781 120.400 0.025 0.000 2.160 346 K HA -0.225 4.097 4.320 0.002 0.000 0.206 346 K C 2.022 178.601 176.600 -0.036 0.000 1.047 346 K CA 1.631 57.939 56.287 0.036 0.000 0.930 346 K CB -0.261 32.356 32.500 0.196 0.000 0.720 346 K HN 0.358 nan 8.250 nan 0.000 0.450 347 Q N -0.213 119.573 119.800 -0.024 0.000 2.364 347 Q HA -0.004 4.337 4.340 0.002 0.000 0.207 347 Q C -0.062 175.899 176.000 -0.065 0.000 0.970 347 Q CA 0.165 55.943 55.803 -0.042 0.000 0.888 347 Q CB -0.083 28.639 28.738 -0.027 0.000 0.951 347 Q HN 0.269 nan 8.270 nan 0.000 0.469 348 L N 2.127 123.305 121.223 -0.075 0.000 2.490 348 L HA -0.041 4.300 4.340 0.002 0.000 0.274 348 L C -1.407 175.392 176.870 -0.118 0.000 1.201 348 L CA -1.138 53.650 54.840 -0.086 0.000 0.869 348 L CB 0.139 42.147 42.059 -0.085 0.000 1.123 348 L HN -0.018 nan 8.230 nan 0.000 0.484 349 P HA -0.183 nan 4.420 nan 0.000 0.217 349 P C 1.689 178.909 177.300 -0.134 0.000 1.148 349 P CA 1.209 64.249 63.100 -0.100 0.000 0.828 349 P CB 0.170 31.829 31.700 -0.068 0.000 0.783 350 L N -1.292 119.841 121.223 -0.149 0.000 2.263 350 L HA -0.159 4.182 4.340 0.002 0.000 0.216 350 L C 2.214 178.849 176.870 -0.393 0.000 1.111 350 L CA 0.866 55.597 54.840 -0.181 0.000 0.773 350 L CB -0.700 41.275 42.059 -0.141 0.000 0.906 350 L HN -0.003 nan 8.230 nan 0.000 0.439 351 L N -0.470 120.463 121.223 -0.483 0.000 2.376 351 L HA -0.122 4.219 4.340 0.002 0.000 0.219 351 L C 2.276 178.878 176.870 -0.446 0.000 1.133 351 L CA 1.437 55.832 54.840 -0.742 0.000 0.816 351 L CB -0.828 40.948 42.059 -0.472 0.000 0.933 351 L HN 0.347 nan 8.230 nan 0.000 0.449 352 R N -0.268 120.085 120.500 -0.244 0.000 2.310 352 R HA 0.204 4.545 4.340 0.002 0.000 0.202 352 R C 0.902 177.171 176.300 -0.051 0.000 0.933 352 R CA 0.041 56.060 56.100 -0.135 0.000 1.054 352 R CB 0.137 30.373 30.300 -0.107 0.000 0.985 352 R HN 0.162 nan 8.270 nan 0.000 0.489 353 A N 1.016 123.835 122.820 -0.000 0.000 2.531 353 A HA 0.262 4.583 4.320 0.002 0.000 0.236 353 A C 1.396 179.054 177.584 0.123 0.000 1.062 353 A CA 0.557 52.645 52.037 0.085 0.000 0.760 353 A CB 0.367 19.458 19.000 0.151 0.000 0.995 353 A HN 0.364 nan 8.150 nan 0.000 0.501 354 A N 1.598 124.464 122.820 0.077 0.000 1.930 354 A HA -0.013 4.309 4.320 0.002 0.000 0.217 354 A C 1.139 178.784 177.584 0.101 0.000 1.175 354 A CA 1.471 53.552 52.037 0.074 0.000 0.627 354 A CB -0.277 18.751 19.000 0.046 0.000 0.815 354 A HN 0.800 nan 8.150 nan 0.000 0.443 355 D N -0.515 119.942 120.400 0.094 0.000 2.402 355 D HA 0.234 4.875 4.640 0.002 0.000 0.235 355 D C -1.343 175.010 176.300 0.088 0.000 1.226 355 D CA -0.073 53.971 54.000 0.073 0.000 0.918 355 D CB -0.285 40.541 40.800 0.043 0.000 1.043 355 D HN 0.275 nan 8.370 nan 0.000 0.506 356 Y N 3.757 123.987 120.300 -0.117 0.000 2.331 356 Y HA 0.381 4.932 4.550 0.002 0.000 0.334 356 Y C -1.215 174.547 175.900 -0.231 0.000 0.960 356 Y CA -0.687 57.225 58.100 -0.313 0.000 1.130 356 Y CB 1.024 39.299 38.460 -0.308 0.000 1.164 356 Y HN 0.176 nan 8.280 nan 0.000 0.458 357 Q N 6.636 126.067 119.800 -0.615 0.000 2.375 357 Q HA 0.536 4.877 4.340 0.002 0.000 0.271 357 Q C -1.484 174.126 176.000 -0.650 0.000 1.074 357 Q CA -0.877 54.610 55.803 -0.527 0.000 0.808 357 Q CB 3.342 31.919 28.738 -0.269 0.000 1.327 357 Q HN 0.824 nan 8.270 nan 0.000 0.441 358 L N 1.023 121.941 121.223 -0.508 0.000 2.346 358 L HA 0.889 5.230 4.340 0.002 0.000 0.276 358 L C -0.679 176.070 176.870 -0.202 0.000 1.006 358 L CA -0.855 53.776 54.840 -0.349 0.000 0.817 358 L CB 1.973 43.851 42.059 -0.301 0.000 1.272 358 L HN 0.708 nan 8.230 nan 0.000 0.421 359 A N 2.949 125.683 122.820 -0.142 0.000 2.515 359 A HA 0.749 5.070 4.320 0.002 0.000 0.298 359 A C -1.131 176.420 177.584 -0.054 0.000 1.059 359 A CA -0.487 51.496 52.037 -0.091 0.000 0.698 359 A CB 1.953 20.906 19.000 -0.079 0.000 1.289 359 A HN 0.326 nan 8.150 nan 0.000 0.404 360 V N 2.789 122.681 119.914 -0.036 0.000 2.406 360 V HA 0.483 4.604 4.120 0.002 0.000 0.272 360 V C 0.732 176.838 176.094 0.020 0.000 1.043 360 V CA 0.121 62.414 62.300 -0.012 0.000 0.915 360 V CB 0.508 32.321 31.823 -0.016 0.000 0.988 360 V HN 1.081 nan 8.190 nan 0.000 0.466 361 V N 2.328 122.276 119.914 0.056 0.000 4.198 361 V HA 0.670 4.792 4.120 0.002 0.000 0.288 361 V C 0.061 176.202 176.094 0.079 0.000 1.363 361 V CA -1.097 61.256 62.300 0.088 0.000 0.908 361 V CB 0.752 32.677 31.823 0.169 0.000 1.293 361 V HN 0.627 nan 8.190 nan 0.000 0.463 362 E N 0.672 120.923 120.200 0.085 0.000 2.608 362 E HA 0.126 4.478 4.350 0.002 0.000 0.259 362 E C 0.258 176.889 176.600 0.051 0.000 0.951 362 E CA 1.297 57.728 56.400 0.052 0.000 0.945 362 E CB -0.364 29.355 29.700 0.031 0.000 0.916 362 E HN 0.740 nan 8.360 nan 0.000 0.477 363 E N 1.426 121.647 120.200 0.036 0.000 2.883 363 E HA -0.337 4.014 4.350 0.002 0.000 0.271 363 E C 0.730 177.358 176.600 0.048 0.000 1.049 363 E CA 0.349 56.769 56.400 0.034 0.000 0.817 363 E CB -1.596 28.119 29.700 0.026 0.000 1.407 363 E HN 0.981 nan 8.360 nan 0.000 0.434 364 G N -0.028 108.804 108.800 0.054 0.000 2.148 364 G HA2 -0.338 3.623 3.960 0.002 0.000 0.254 364 G HA3 -0.338 3.623 3.960 0.002 0.000 0.254 364 G C 0.375 175.317 174.900 0.071 0.000 0.981 364 G CA 0.288 45.426 45.100 0.063 0.000 0.670 364 G HN 0.388 nan 8.290 nan 0.000 0.528 365 I N 0.586 121.206 120.570 0.084 0.000 2.815 365 I HA 0.168 4.340 4.170 0.002 0.000 0.291 365 I C 1.058 177.221 176.117 0.077 0.000 1.209 365 I CA 0.025 61.389 61.300 0.107 0.000 1.431 365 I CB 0.881 38.983 38.000 0.170 0.000 1.351 365 I HN -0.067 nan 8.210 nan 0.000 0.585 366 V N 7.047 126.984 119.914 0.037 0.000 2.407 366 V HA 0.235 4.356 4.120 0.002 0.000 0.278 366 V C 0.182 176.298 176.094 0.037 0.000 1.037 366 V CA -0.624 61.674 62.300 -0.005 0.000 0.900 366 V CB 1.282 33.031 31.823 -0.123 0.000 0.983 366 V HN 0.595 nan 8.190 nan 0.000 0.459 367 K N 5.450 125.826 120.400 -0.041 0.000 2.265 367 K HA 0.601 4.922 4.320 0.002 0.000 0.267 367 K C -1.082 175.407 176.600 -0.185 0.000 0.994 367 K CA -0.535 55.620 56.287 -0.219 0.000 0.860 367 K CB 1.012 33.311 32.500 -0.335 0.000 1.099 367 K HN 0.622 nan 8.250 nan 0.000 0.448 368 I N 3.440 123.912 120.570 -0.164 0.000 2.359 368 I HA 0.244 4.415 4.170 0.002 0.000 0.294 368 I C -0.416 175.580 176.117 -0.201 0.000 0.987 368 I CA -0.595 60.617 61.300 -0.146 0.000 1.225 368 I CB 2.070 40.106 38.000 0.060 0.000 1.366 368 I HN 0.571 nan 8.210 nan 0.000 0.466 369 T N 4.981 119.376 114.554 -0.265 0.000 2.881 369 T HA 0.491 4.842 4.350 0.002 0.000 0.290 369 T C -1.035 173.548 174.700 -0.195 0.000 1.000 369 T CA -0.572 61.431 62.100 -0.163 0.000 0.978 369 T CB 0.978 69.769 68.868 -0.128 0.000 0.997 369 T HN 0.159 nan 8.240 nan 0.000 0.443 370 Y N 1.770 122.077 120.300 0.012 0.000 2.352 370 Y HA 0.620 5.171 4.550 0.002 0.000 0.339 370 Y C 0.756 176.632 175.900 -0.040 0.000 0.992 370 Y CA -0.973 57.144 58.100 0.028 0.000 1.100 370 Y CB 1.494 39.965 38.460 0.019 0.000 1.192 370 Y HN 0.308 nan 8.280 nan 0.000 0.458 371 R N 2.279 122.849 120.500 0.117 0.000 2.513 371 R HA 0.897 5.238 4.340 0.002 0.000 0.301 371 R C -1.430 174.891 176.300 0.036 0.000 0.968 371 R CA -1.019 55.101 56.100 0.033 0.000 0.872 371 R CB 1.945 32.255 30.300 0.016 0.000 1.177 371 R HN 0.723 nan 8.270 nan 0.000 0.444 372 A N 1.466 124.289 122.820 0.004 0.000 2.532 372 A HA 0.596 4.918 4.320 0.002 0.000 0.296 372 A C -0.337 177.240 177.584 -0.011 0.000 1.058 372 A CA -0.043 51.996 52.037 0.003 0.000 0.729 372 A CB 1.557 20.560 19.000 0.005 0.000 1.285 372 A HN 1.112 nan 8.150 nan 0.000 0.396 373 A N 1.092 123.910 122.820 -0.003 0.000 2.739 373 A HA 0.330 4.652 4.320 0.002 0.000 0.296 373 A C 2.057 179.638 177.584 -0.005 0.000 1.488 373 A CA 1.940 53.974 52.037 -0.004 0.000 0.746 373 A CB -1.770 17.224 19.000 -0.009 0.000 1.047 373 A HN 3.190 nan 8.150 nan 0.000 0.477 374 G N -1.937 106.863 108.800 -0.001 0.000 2.155 374 G HA2 -0.218 3.744 3.960 0.002 0.000 0.257 374 G HA3 -0.218 3.744 3.960 0.002 0.000 0.257 374 G C -0.113 174.782 174.900 -0.009 0.000 0.983 374 G CA 1.209 46.312 45.100 0.006 0.000 0.676 374 G HN 1.314 nan 8.290 nan 0.000 0.528 375 E N -0.841 119.333 120.200 -0.043 0.000 2.359 375 E HA 0.793 5.144 4.350 0.002 0.000 0.266 375 E C -0.153 176.331 176.600 -0.193 0.000 0.920 375 E CA -0.398 55.938 56.400 -0.107 0.000 0.788 375 E CB 2.135 31.782 29.700 -0.088 0.000 1.279 375 E HN 0.899 nan 8.360 nan 0.000 0.438 376 A N 1.385 123.945 122.820 -0.433 0.000 2.549 376 A HA 0.621 4.942 4.320 0.002 0.000 0.297 376 A C -1.976 175.246 177.584 -0.604 0.000 1.061 376 A CA -0.593 51.131 52.037 -0.522 0.000 0.690 376 A CB 1.242 19.856 19.000 -0.645 0.000 1.287 376 A HN 0.367 nan 8.150 nan 0.000 0.402 377 L N 1.274 122.363 121.223 -0.223 0.000 2.333 377 L HA 0.815 5.157 4.340 0.002 0.000 0.280 377 L C -0.485 176.413 176.870 0.048 0.000 1.004 377 L CA 0.360 55.165 54.840 -0.058 0.000 0.820 377 L CB 1.978 44.050 42.059 0.023 0.000 1.247 377 L HN 0.651 nan 8.230 nan 0.000 0.416 378 T N 4.293 118.901 114.554 0.090 0.000 2.856 378 T HA 0.866 5.217 4.350 0.002 0.000 0.283 378 T C -0.808 173.809 174.700 -0.138 0.000 1.008 378 T CA -0.350 61.685 62.100 -0.108 0.000 0.997 378 T CB 1.604 70.310 68.868 -0.269 0.000 0.992 378 T HN 0.815 nan 8.240 nan 0.000 0.454 379 A N 2.740 125.431 122.820 -0.215 0.000 2.357 379 A HA 0.609 4.930 4.320 0.002 0.000 0.295 379 A C -1.004 176.518 177.584 -0.104 0.000 1.121 379 A CA -0.801 51.231 52.037 -0.008 0.000 0.742 379 A CB 1.006 20.086 19.000 0.133 0.000 1.181 379 A HN 0.813 nan 8.150 nan 0.000 0.454 380 W N 3.092 124.461 121.300 0.115 0.000 2.331 380 W HA 0.484 5.145 4.660 0.002 0.000 0.306 380 W C -0.772 175.813 176.519 0.111 0.000 1.162 380 W CA -0.364 57.038 57.345 0.094 0.000 1.232 380 W CB 1.233 30.729 29.460 0.059 0.000 1.235 380 W HN 0.422 nan 8.180 nan 0.000 0.479 381 I N 6.145 126.884 120.570 0.282 0.000 2.420 381 I HA 0.164 4.335 4.170 0.002 0.000 0.282 381 I C -2.033 174.184 176.117 0.167 0.000 1.019 381 I CA -2.073 59.365 61.300 0.229 0.000 1.130 381 I CB 2.116 40.274 38.000 0.263 0.000 1.262 381 I HN -0.032 nan 8.210 nan 0.000 0.454 382 P HA 0.235 nan 4.420 nan 0.000 0.251 382 P C 0.713 178.106 177.300 0.155 0.000 1.718 382 P CA -0.258 62.927 63.100 0.142 0.000 1.119 382 P CB 0.688 32.462 31.700 0.124 0.000 1.762 383 L N 1.628 122.948 121.223 0.162 0.000 2.191 383 L HA -0.115 4.226 4.340 0.002 0.000 0.212 383 L C 1.914 178.987 176.870 0.339 0.000 1.103 383 L CA 1.367 56.364 54.840 0.263 0.000 0.769 383 L CB -0.399 41.840 42.059 0.299 0.000 0.908 383 L HN 0.216 nan 8.230 nan 0.000 0.438 384 K N -0.189 120.316 120.400 0.176 0.000 2.372 384 K HA 0.229 4.550 4.320 0.002 0.000 0.200 384 K C 1.018 177.650 176.600 0.052 0.000 1.022 384 K CA 0.722 57.034 56.287 0.041 0.000 1.125 384 K CB 0.924 33.386 32.500 -0.063 0.000 0.855 384 K HN 0.285 nan 8.250 nan 0.000 0.524 385 G N 2.178 111.037 108.800 0.099 0.000 2.137 385 G HA2 -0.268 3.693 3.960 0.002 0.000 0.237 385 G HA3 -0.268 3.693 3.960 0.002 0.000 0.237 385 G C -0.317 174.616 174.900 0.054 0.000 1.002 385 G CA -0.167 44.982 45.100 0.082 0.000 0.702 385 G HN 0.312 nan 8.290 nan 0.000 0.515 386 Q N -0.618 119.215 119.800 0.055 0.000 2.330 386 Q HA 0.481 4.823 4.340 0.002 0.000 0.279 386 Q C 0.328 176.348 176.000 0.033 0.000 1.024 386 Q CA 0.250 56.076 55.803 0.038 0.000 0.900 386 Q CB 1.603 30.368 28.738 0.045 0.000 1.221 386 Q HN 0.288 nan 8.270 nan 0.000 0.396 387 V N 3.010 122.934 119.914 0.017 0.000 2.350 387 V HA 0.651 4.773 4.120 0.002 0.000 0.285 387 V C -0.183 175.908 176.094 -0.006 0.000 1.014 387 V CA -0.336 61.968 62.300 0.006 0.000 0.831 387 V CB 1.466 33.293 31.823 0.006 0.000 1.000 387 V HN 0.858 nan 8.190 nan 0.000 0.433 388 T N 3.442 117.985 114.554 -0.019 0.000 2.786 388 T HA 0.682 5.033 4.350 0.002 0.000 0.316 388 T C -0.970 173.692 174.700 -0.064 0.000 1.503 388 T CA 0.238 62.320 62.100 -0.031 0.000 1.019 388 T CB 1.685 70.542 68.868 -0.018 0.000 1.415 388 T HN 0.935 nan 8.240 nan 0.000 0.496 389 A N 1.646 124.424 122.820 -0.070 0.000 2.354 389 A HA 0.732 5.053 4.320 0.002 0.000 0.269 389 A C 0.227 177.739 177.584 -0.121 0.000 1.109 389 A CA -0.206 51.767 52.037 -0.107 0.000 0.800 389 A CB 0.098 19.048 19.000 -0.084 0.000 1.045 389 A HN 1.504 nan 8.150 nan 0.000 0.489 390 V N -0.599 119.191 119.914 -0.207 0.000 2.769 390 V HA 0.891 5.013 4.120 0.002 0.000 0.312 390 V C 0.273 176.263 176.094 -0.173 0.000 1.061 390 V CA -0.516 61.666 62.300 -0.197 0.000 0.931 390 V CB 1.117 32.722 31.823 -0.362 0.000 1.010 390 V HN 1.562 nan 8.190 nan 0.000 0.433 391 A N 2.333 125.127 122.820 -0.044 0.000 2.340 391 A HA 0.803 5.124 4.320 0.002 0.000 0.268 391 A C 0.258 177.870 177.584 0.045 0.000 1.100 391 A CA 0.256 52.285 52.037 -0.013 0.000 0.803 391 A CB 0.927 19.939 19.000 0.020 0.000 1.043 391 A HN 1.621 nan 8.150 nan 0.000 0.488 392 T N 0.069 114.627 114.554 0.007 0.000 2.889 392 T HA 0.407 4.758 4.350 0.002 0.000 0.315 392 T C 0.046 174.735 174.700 -0.019 0.000 1.291 392 T CA -0.590 61.534 62.100 0.040 0.000 1.028 392 T CB 1.162 70.016 68.868 -0.023 0.000 1.235 392 T HN 0.576 nan 8.240 nan 0.000 0.491 393 K N 2.000 122.381 120.400 -0.032 0.000 2.404 393 K HA 0.353 4.674 4.320 0.002 0.000 0.194 393 K C 0.453 177.003 176.600 -0.083 0.000 1.023 393 K CA -0.078 56.183 56.287 -0.043 0.000 1.094 393 K CB 0.050 32.539 32.500 -0.019 0.000 0.841 393 K HN 0.455 nan 8.250 nan 0.000 0.523 394 L N 1.611 122.738 121.223 -0.161 0.000 2.456 394 L HA 0.078 4.420 4.340 0.002 0.000 0.272 394 L C 0.581 177.431 176.870 -0.032 0.000 1.189 394 L CA -0.549 54.179 54.840 -0.188 0.000 0.846 394 L CB 0.430 42.202 42.059 -0.478 0.000 1.111 394 L HN 0.103 nan 8.230 nan 0.000 0.475 395 A N 2.738 125.609 122.820 0.083 0.000 2.386 395 A HA 0.562 4.884 4.320 0.002 0.000 0.248 395 A C 0.425 178.112 177.584 0.171 0.000 1.082 395 A CA -0.139 51.962 52.037 0.106 0.000 0.789 395 A CB 0.392 19.456 19.000 0.107 0.000 1.025 395 A HN 0.836 nan 8.150 nan 0.000 0.490 396 A N 0.521 123.404 122.820 0.106 0.000 2.507 396 A HA 0.565 4.886 4.320 0.002 0.000 0.235 396 A C 1.002 178.667 177.584 0.134 0.000 1.070 396 A CA 0.898 53.001 52.037 0.110 0.000 0.768 396 A CB -0.382 18.649 19.000 0.053 0.000 1.011 396 A HN 2.789 nan 8.150 nan 0.000 0.502 397 G N -0.834 108.052 108.800 0.144 0.000 2.346 397 G HA2 0.398 4.359 3.960 0.002 0.000 0.294 397 G HA3 0.398 4.359 3.960 0.002 0.000 0.294 397 G C -0.468 174.477 174.900 0.076 0.000 1.294 397 G CA 0.021 45.147 45.100 0.044 0.000 0.962 397 G HN 1.509 nan 8.290 nan 0.000 0.508 398 S N -0.515 115.128 115.700 -0.095 0.000 2.442 398 S HA 0.796 5.267 4.470 0.002 0.000 0.297 398 S C -1.004 173.482 174.600 -0.189 0.000 1.131 398 S CA -0.471 57.711 58.200 -0.029 0.000 1.092 398 S CB 0.326 63.506 63.200 -0.032 0.000 0.998 398 S HN 0.518 nan 8.310 nan 0.000 0.478 399 Y N 1.899 122.216 120.300 0.029 0.000 2.524 399 Y HA 0.415 4.966 4.550 0.002 0.000 0.344 399 Y C 0.354 176.289 175.900 0.058 0.000 1.012 399 Y CA -0.854 57.279 58.100 0.054 0.000 1.068 399 Y CB 1.455 39.957 38.460 0.070 0.000 1.249 399 Y HN 0.510 nan 8.280 nan 0.000 0.468 400 Q N 2.644 122.568 119.800 0.207 0.000 2.314 400 Q HA 0.110 4.451 4.340 0.002 0.000 0.257 400 Q C -0.687 175.415 176.000 0.170 0.000 0.975 400 Q CA -0.540 55.350 55.803 0.144 0.000 0.933 400 Q CB 0.567 29.366 28.738 0.102 0.000 1.195 400 Q HN 0.568 nan 8.270 nan 0.000 0.426 401 N N 4.356 123.141 118.700 0.141 0.000 2.416 401 N HA -0.027 4.715 4.740 0.002 0.000 0.265 401 N C 0.442 176.017 175.510 0.108 0.000 1.195 401 N CA 0.012 53.144 53.050 0.136 0.000 0.943 401 N CB 0.704 39.260 38.487 0.114 0.000 1.115 401 N HN 0.633 nan 8.380 nan 0.000 0.481 402 L N 3.828 125.119 121.223 0.114 0.000 2.191 402 L HA -0.066 4.275 4.340 0.002 0.000 0.212 402 L C 1.872 178.777 176.870 0.058 0.000 1.103 402 L CA 0.824 55.712 54.840 0.081 0.000 0.769 402 L CB -0.873 41.235 42.059 0.082 0.000 0.908 402 L HN 0.595 nan 8.230 nan 0.000 0.438 403 L N -0.922 120.342 121.223 0.069 0.000 2.156 403 L HA -0.101 4.240 4.340 0.002 0.000 0.208 403 L C 2.190 179.081 176.870 0.035 0.000 1.095 403 L CA 2.140 57.007 54.840 0.045 0.000 0.770 403 L CB -0.527 41.569 42.059 0.061 0.000 0.914 403 L HN 0.500 nan 8.230 nan 0.000 0.439 404 T N -6.662 107.920 114.554 0.047 0.000 2.975 404 T HA 0.118 4.469 4.350 0.002 0.000 0.257 404 T C 0.486 175.208 174.700 0.037 0.000 1.003 404 T CA 0.252 62.375 62.100 0.039 0.000 0.932 404 T CB -0.152 68.743 68.868 0.045 0.000 1.087 404 T HN 0.339 nan 8.240 nan 0.000 0.512 405 D N 1.686 122.113 120.400 0.044 0.000 2.792 405 D HA -0.118 4.523 4.640 0.002 0.000 0.231 405 D C 0.553 176.878 176.300 0.042 0.000 1.160 405 D CA 1.071 55.097 54.000 0.043 0.000 0.697 405 D CB -1.440 39.378 40.800 0.030 0.000 1.070 405 D HN 0.731 nan 8.370 nan 0.000 0.426 406 G N 0.625 109.454 108.800 0.048 0.000 2.389 406 G HA2 0.546 4.508 3.960 0.002 0.000 0.317 406 G HA3 0.546 4.508 3.960 0.002 0.000 0.317 406 G C -2.439 172.494 174.900 0.056 0.000 1.137 406 G CA -1.024 44.102 45.100 0.044 0.000 0.870 406 G HN -0.116 nan 8.290 nan 0.000 0.496 407 P HA 0.217 nan 4.420 nan 0.000 0.271 407 P C -0.446 176.894 177.300 0.067 0.000 1.216 407 P CA 0.032 63.168 63.100 0.059 0.000 0.771 407 P CB 1.217 32.940 31.700 0.038 0.000 0.864 408 T N 3.021 117.636 114.554 0.101 0.000 2.786 408 T HA 0.233 4.585 4.350 0.002 0.000 0.283 408 T C -0.236 174.533 174.700 0.114 0.000 0.992 408 T CA -0.545 61.605 62.100 0.084 0.000 0.954 408 T CB 0.845 69.761 68.868 0.080 0.000 0.934 408 T HN 0.275 nan 8.240 nan 0.000 0.440 409 E N 2.551 122.787 120.200 0.059 0.000 2.194 409 E HA 0.295 4.646 4.350 0.002 0.000 0.284 409 E C -0.400 176.222 176.600 0.037 0.000 1.035 409 E CA -0.425 56.017 56.400 0.070 0.000 0.836 409 E CB 1.585 31.305 29.700 0.032 0.000 1.070 409 E HN 0.298 nan 8.360 nan 0.000 0.401 410 V N 3.962 123.934 119.914 0.097 0.000 2.385 410 V HA 0.200 4.322 4.120 0.002 0.000 0.269 410 V C 0.096 176.205 176.094 0.026 0.000 1.043 410 V CA -0.566 61.742 62.300 0.013 0.000 0.906 410 V CB 1.353 33.165 31.823 -0.019 0.000 0.995 410 V HN 0.345 nan 8.190 nan 0.000 0.467 411 V N 4.123 124.028 119.914 -0.015 0.000 2.531 411 V HA 0.435 4.556 4.120 0.002 0.000 0.301 411 V C -0.017 176.065 176.094 -0.021 0.000 1.034 411 V CA -0.652 61.643 62.300 -0.009 0.000 0.865 411 V CB 1.596 33.411 31.823 -0.013 0.000 0.995 411 V HN 0.931 nan 8.190 nan 0.000 0.424 412 D N 4.125 124.518 120.400 -0.011 0.000 2.701 412 D HA -0.191 4.451 4.640 0.002 0.000 0.235 412 D C 1.296 177.582 176.300 -0.024 0.000 1.155 412 D CA 1.800 55.792 54.000 -0.014 0.000 0.649 412 D CB -0.978 39.813 40.800 -0.014 0.000 1.050 412 D HN 1.486 nan 8.370 nan 0.000 0.425 413 G N -0.532 108.249 108.800 -0.031 0.000 2.160 413 G HA2 -0.357 3.604 3.960 0.002 0.000 0.251 413 G HA3 -0.357 3.604 3.960 0.002 0.000 0.251 413 G C 0.190 175.049 174.900 -0.067 0.000 1.008 413 G CA 0.857 45.931 45.100 -0.043 0.000 0.724 413 G HN 0.516 nan 8.290 nan 0.000 0.514 414 K N -0.918 119.431 120.400 -0.085 0.000 2.469 414 K HA 0.780 5.101 4.320 0.002 0.000 0.254 414 K C -0.682 175.821 176.600 -0.162 0.000 0.939 414 K CA -0.901 55.312 56.287 -0.122 0.000 0.812 414 K CB 2.720 35.166 32.500 -0.090 0.000 1.301 414 K HN 0.234 nan 8.250 nan 0.000 0.433 415 L N 0.576 121.649 121.223 -0.250 0.000 2.401 415 L HA 0.497 4.839 4.340 0.002 0.000 0.266 415 L C -1.004 175.697 176.870 -0.281 0.000 0.991 415 L CA -0.360 54.304 54.840 -0.293 0.000 0.818 415 L CB 2.444 44.208 42.059 -0.491 0.000 1.321 415 L HN 0.516 nan 8.230 nan 0.000 0.413 416 T N 3.476 117.915 114.554 -0.192 0.000 2.761 416 T HA 0.337 4.689 4.350 0.002 0.000 0.296 416 T C -0.307 174.300 174.700 -0.154 0.000 0.934 416 T CA -0.134 61.879 62.100 -0.145 0.000 1.091 416 T CB 0.944 69.764 68.868 -0.080 0.000 0.896 416 T HN 0.335 nan 8.240 nan 0.000 0.515 417 V N 4.224 124.053 119.914 -0.142 0.000 2.328 417 V HA 0.207 4.328 4.120 0.002 0.000 0.278 417 V C 0.460 176.540 176.094 -0.023 0.000 1.021 417 V CA -0.581 61.671 62.300 -0.080 0.000 0.838 417 V CB 1.315 33.097 31.823 -0.069 0.000 0.999 417 V HN 0.815 nan 8.190 nan 0.000 0.447 418 D N 4.124 124.524 120.400 -0.000 0.000 3.072 418 D HA 0.322 4.963 4.640 0.002 0.000 0.250 418 D C 1.395 177.715 176.300 0.033 0.000 1.304 418 D CA 0.643 54.650 54.000 0.012 0.000 0.861 418 D CB -0.294 40.512 40.800 0.010 0.000 1.062 418 D HN 0.828 nan 8.370 nan 0.000 0.481 419 G N 0.916 109.742 108.800 0.044 0.000 2.155 419 G HA2 -0.259 3.703 3.960 0.002 0.000 0.257 419 G HA3 -0.259 3.703 3.960 0.002 0.000 0.257 419 G C 0.210 175.160 174.900 0.084 0.000 0.983 419 G CA 0.155 45.293 45.100 0.064 0.000 0.676 419 G HN 0.427 nan 8.290 nan 0.000 0.528 420 Q N -0.863 118.989 119.800 0.086 0.000 2.416 420 Q HA 0.439 4.780 4.340 0.002 0.000 0.281 420 Q C -2.848 173.225 176.000 0.122 0.000 1.067 420 Q CA -1.799 54.064 55.803 0.101 0.000 0.809 420 Q CB 2.337 31.124 28.738 0.081 0.000 1.418 420 Q HN 0.109 nan 8.270 nan 0.000 0.411 421 P HA 0.100 nan 4.420 nan 0.000 0.269 421 P C -0.823 176.591 177.300 0.190 0.000 1.209 421 P CA -0.100 63.112 63.100 0.188 0.000 0.776 421 P CB 0.555 32.364 31.700 0.183 0.000 0.876 422 V N 4.604 124.681 119.914 0.273 0.000 2.409 422 V HA 0.330 4.451 4.120 0.002 0.000 0.291 422 V C -0.277 176.055 176.094 0.396 0.000 1.020 422 V CA -0.402 62.073 62.300 0.292 0.000 0.848 422 V CB 1.327 33.291 31.823 0.235 0.000 0.990 422 V HN 0.306 nan 8.190 nan 0.000 0.430 423 L N 6.660 128.054 121.223 0.284 0.000 2.342 423 L HA 0.621 4.962 4.340 0.002 0.000 0.276 423 L C -0.548 176.474 176.870 0.253 0.000 0.997 423 L CA 0.222 55.210 54.840 0.248 0.000 0.838 423 L CB 1.519 43.679 42.059 0.170 0.000 1.224 423 L HN 0.494 nan 8.230 nan 0.000 0.416 424 I N 3.205 123.958 120.570 0.306 0.000 2.466 424 I HA 0.397 4.568 4.170 0.002 0.000 0.289 424 I C -0.263 176.064 176.117 0.350 0.000 1.026 424 I CA -0.724 60.779 61.300 0.338 0.000 1.078 424 I CB 1.993 40.211 38.000 0.364 0.000 1.249 424 I HN 0.463 nan 8.210 nan 0.000 0.429 425 K N 7.169 127.728 120.400 0.265 0.000 2.211 425 K HA 0.539 4.860 4.320 0.002 0.000 0.275 425 K C -1.575 175.168 176.600 0.238 0.000 1.024 425 K CA -0.324 56.041 56.287 0.129 0.000 0.887 425 K CB 0.982 33.517 32.500 0.060 0.000 1.084 425 K HN 0.554 nan 8.250 nan 0.000 0.463 426 Y N -0.176 120.197 120.300 0.121 0.000 2.728 426 Y HA 0.482 5.033 4.550 0.002 0.000 0.330 426 Y C -0.684 175.274 175.900 0.098 0.000 1.234 426 Y CA -1.438 56.746 58.100 0.142 0.000 1.070 426 Y CB 0.224 38.794 38.460 0.183 0.000 1.300 426 Y HN 0.119 nan 8.280 nan 0.000 0.467 427 V N 0.000 120.077 119.914 0.271 0.000 2.409 427 V HA 0.000 4.121 4.120 0.002 0.000 0.244 427 V CA 0.000 62.386 62.300 0.144 0.000 1.235 427 V CB 0.000 31.905 31.823 0.136 0.000 1.184 427 V HN 0.000 nan 8.190 nan 0.000 0.556