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 1le5_1_F DATA FIRST_RESID 38 DATA SEQUENCE MGPYLQILEQ PKQRGFRFRY VCEGPSHGGL PGASSEKNKK SYPQVKICNY DATA SEQUENCE VGPAKVIVQL VTNGKNIHLH AHSLVGKHcE DGVcTVTAGP KDMVVGFANL DATA SEQUENCE GILHVTKKKV FETLEARMTE ACIRGYNPGL LVHSDLAYLQ AEGGGDRQLT DATA SEQUENCE DREKEIIRQA AVQQTKEMDL SVVRLMFTAF LPDSTGSFTR RLEPVVSDAI DATA SEQUENCE YDSKAPNASN LKIVRMDRTA GCVTGGEEIY LLCDKVQKDD IQIRFYEEEE DATA SEQUENCE NGGVWEGFGD FSPTDVHRQF AIVFKTPKYK DVNITKPASV FVQLRRKSDL DATA SEQUENCE ETSEPKPFLY YPE 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 38 M HA 0.000 nan 4.480 nan 0.000 0.227 38 M C 0.000 176.354 176.300 0.090 0.000 1.140 38 M CA 0.000 55.353 55.300 0.089 0.000 0.988 38 M CB 0.000 32.650 32.600 0.084 0.000 1.302 39 G N 1.083 109.922 108.800 0.064 0.000 2.704 39 G HA2 -0.290 3.670 3.960 0.000 0.000 0.344 39 G HA3 -0.290 3.670 3.960 0.000 0.000 0.344 39 G C -2.276 172.574 174.900 -0.083 0.000 1.200 39 G CA 0.076 45.174 45.100 -0.003 0.000 0.962 39 G HN 0.340 nan 8.290 nan 0.000 0.552 40 P HA 0.546 nan 4.420 nan 0.000 0.274 40 P C -0.815 176.446 177.300 -0.065 0.000 1.231 40 P CA 0.371 63.364 63.100 -0.177 0.000 0.790 40 P CB 0.531 32.197 31.700 -0.057 0.000 0.951 41 Y N -0.690 119.623 120.300 0.021 0.000 2.604 41 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 41 Y C -1.653 174.253 175.900 0.011 0.000 1.158 41 Y CA -1.816 56.288 58.100 0.006 0.000 1.056 41 Y CB 0.457 38.917 38.460 -0.001 0.000 1.330 41 Y HN 0.139 nan 8.280 nan 0.000 0.457 42 L N 2.760 124.147 121.223 0.272 0.000 2.399 42 L HA 0.640 4.980 4.340 0.000 0.000 0.266 42 L C -0.618 176.357 176.870 0.176 0.000 1.114 42 L CA 0.022 54.965 54.840 0.172 0.000 0.804 42 L CB 1.533 43.645 42.059 0.089 0.000 1.146 42 L HN 0.852 nan 8.230 nan 0.000 0.451 43 Q N 2.451 122.312 119.800 0.103 0.000 2.353 43 Q HA 0.531 4.871 4.340 0.000 0.000 0.275 43 Q C -1.735 174.247 176.000 -0.031 0.000 1.029 43 Q CA -0.326 55.505 55.803 0.046 0.000 0.848 43 Q CB 1.473 30.285 28.738 0.122 0.000 1.390 43 Q HN 0.581 nan 8.270 nan 0.000 0.401 44 I N 4.862 125.402 120.570 -0.049 0.000 2.352 44 I HA 0.155 4.325 4.170 0.000 0.000 0.290 44 I C 0.600 176.685 176.117 -0.053 0.000 1.036 44 I CA -0.533 60.710 61.300 -0.094 0.000 1.336 44 I CB 0.771 38.744 38.000 -0.046 0.000 1.407 44 I HN 0.719 nan 8.210 nan 0.000 0.497 45 L N 6.081 127.265 121.223 -0.066 0.000 1.960 45 L HA 0.100 4.440 4.340 0.000 0.000 0.209 45 L C 1.300 178.158 176.870 -0.021 0.000 1.090 45 L CA 1.747 56.567 54.840 -0.034 0.000 0.759 45 L CB -0.219 41.815 42.059 -0.041 0.000 0.892 45 L HN 0.710 nan 8.230 nan 0.000 0.436 46 E N -1.712 118.478 120.200 -0.017 0.000 3.552 46 E HA 0.318 4.668 4.350 0.000 0.000 0.264 46 E C -0.777 175.831 176.600 0.014 0.000 1.170 46 E CA -0.638 55.763 56.400 0.001 0.000 1.313 46 E CB 0.597 30.303 29.700 0.009 0.000 1.522 46 E HN 0.324 nan 8.360 nan 0.000 0.653 47 Q N -0.723 119.091 119.800 0.023 0.000 2.633 47 Q HA 0.327 4.667 4.340 0.000 0.000 0.289 47 Q C -2.683 173.328 176.000 0.018 0.000 0.940 47 Q CA -1.764 54.062 55.803 0.039 0.000 0.785 47 Q CB 2.037 30.793 28.738 0.030 0.000 1.467 47 Q HN 0.349 nan 8.270 nan 0.000 0.401 48 P HA 0.120 nan 4.420 nan 0.000 0.279 48 P C 0.047 177.337 177.300 -0.018 0.000 1.239 48 P CA -0.178 62.908 63.100 -0.024 0.000 0.789 48 P CB 0.699 32.384 31.700 -0.024 0.000 0.933 49 K N 2.566 122.947 120.400 -0.033 0.000 2.589 49 K HA -0.205 4.115 4.320 0.000 0.000 0.195 49 K C 0.960 177.584 176.600 0.041 0.000 1.042 49 K CA 1.254 57.540 56.287 -0.002 0.000 0.940 49 K CB -0.751 31.743 32.500 -0.010 0.000 0.776 49 K HN 0.358 nan 8.250 nan 0.000 0.487 50 Q N -1.888 117.938 119.800 0.044 0.000 2.223 50 Q HA -0.311 4.029 4.340 0.000 0.000 0.152 50 Q C -0.559 175.545 176.000 0.173 0.000 1.694 50 Q CA 2.092 57.943 55.803 0.079 0.000 1.200 50 Q CB -0.587 28.212 28.738 0.103 0.000 1.182 50 Q HN 0.398 nan 8.270 nan 0.000 0.882 51 R N -1.460 119.127 120.500 0.145 0.000 2.651 51 R HA 0.469 4.809 4.340 0.000 0.000 0.278 51 R C 0.429 176.794 176.300 0.108 0.000 1.010 51 R CA 0.308 56.497 56.100 0.147 0.000 0.896 51 R CB 1.920 32.291 30.300 0.118 0.000 1.211 51 R HN 0.291 nan 8.270 nan 0.000 0.456 52 G N 1.154 110.014 108.800 0.100 0.000 2.192 52 G HA2 -0.224 3.736 3.960 0.000 0.000 0.193 52 G HA3 -0.224 3.736 3.960 0.000 0.000 0.193 52 G C -0.689 174.307 174.900 0.161 0.000 0.999 52 G CA -0.436 44.721 45.100 0.094 0.000 0.659 52 G HN 0.426 nan 8.290 nan 0.000 0.503 53 F N 2.947 122.898 119.950 0.003 0.000 2.404 53 F HA 0.716 5.244 4.527 0.000 0.000 0.354 53 F C 0.588 176.370 175.800 -0.030 0.000 1.122 53 F CA -1.766 56.255 58.000 0.035 0.000 1.080 53 F CB 1.029 40.096 39.000 0.111 0.000 1.131 53 F HN 0.142 nan 8.300 nan 0.000 0.471 54 R N 6.792 126.963 120.500 -0.547 0.000 2.196 54 R HA 0.280 4.620 4.340 0.000 0.000 0.340 54 R C -0.902 175.060 176.300 -0.564 0.000 1.043 54 R CA -0.489 55.323 56.100 -0.481 0.000 0.883 54 R CB -0.003 30.130 30.300 -0.277 0.000 1.078 54 R HN 0.397 nan 8.270 nan 0.000 0.462 55 F N 2.512 122.205 119.950 -0.430 0.000 2.586 55 F HA 0.194 4.721 4.527 0.000 0.000 0.335 55 F C 1.035 176.691 175.800 -0.241 0.000 1.210 55 F CA -0.089 57.706 58.000 -0.341 0.000 1.359 55 F CB 0.280 39.156 39.000 -0.207 0.000 1.142 55 F HN 0.374 nan 8.300 nan 0.000 0.606 56 R N 0.896 121.423 120.500 0.046 0.000 2.575 56 R HA 0.262 4.603 4.340 0.000 0.000 0.293 56 R C -1.497 174.863 176.300 0.100 0.000 0.983 56 R CA -0.901 55.244 56.100 0.074 0.000 0.887 56 R CB 1.622 31.981 30.300 0.097 0.000 1.184 56 R HN 0.522 nan 8.270 nan 0.000 0.445 57 Y N 1.149 121.490 120.300 0.068 0.000 2.346 57 Y HA -0.071 4.479 4.550 0.000 0.000 0.330 57 Y C 2.211 178.159 175.900 0.080 0.000 1.178 57 Y CA -0.291 57.863 58.100 0.091 0.000 1.331 57 Y CB 0.809 39.295 38.460 0.043 0.000 1.253 57 Y HN 0.376 nan 8.280 nan 0.000 0.529 58 V N 0.196 120.250 119.914 0.233 0.000 2.242 58 V HA -0.476 3.644 4.120 0.000 0.000 0.257 58 V C 2.189 178.373 176.094 0.150 0.000 1.073 58 V CA 2.092 64.489 62.300 0.160 0.000 1.058 58 V CB -1.963 29.939 31.823 0.132 0.000 0.664 58 V HN 1.094 nan 8.190 nan 0.000 0.451 59 C N 0.786 120.172 119.300 0.145 0.000 2.403 59 C HA -0.168 4.293 4.460 0.000 0.000 0.279 59 C C 2.454 177.508 174.990 0.106 0.000 1.269 59 C CA 1.119 60.196 59.018 0.097 0.000 1.774 59 C CB -1.760 26.013 27.740 0.055 0.000 1.993 59 C HN 0.680 nan 8.230 nan 0.000 0.496 60 E N 1.510 121.791 120.200 0.134 0.000 2.267 60 E HA 0.243 4.593 4.350 0.000 0.000 0.197 60 E C 1.423 178.203 176.600 0.300 0.000 0.998 60 E CA 0.952 57.431 56.400 0.132 0.000 0.830 60 E CB -0.494 29.239 29.700 0.056 0.000 0.751 60 E HN 0.966 nan 8.360 nan 0.000 0.491 61 G N 1.623 110.569 108.800 0.244 0.000 2.655 61 G HA2 -0.150 3.811 3.960 0.000 0.000 0.680 61 G HA3 -0.150 3.811 3.960 0.000 0.000 0.680 61 G C -2.883 172.105 174.900 0.145 0.000 1.302 61 G CA -0.512 44.703 45.100 0.192 0.000 0.872 61 G HN 0.003 nan 8.290 nan 0.000 0.540 62 P HA 0.529 nan 4.420 nan 0.000 0.285 62 P C 0.232 177.391 177.300 -0.234 0.000 1.285 62 P CA 0.837 63.904 63.100 -0.054 0.000 0.854 62 P CB 1.354 33.045 31.700 -0.014 0.000 1.180 63 S N -0.401 115.245 115.700 -0.089 0.000 3.275 63 S HA -0.194 4.277 4.470 0.000 0.000 0.385 63 S C 0.389 174.897 174.600 -0.153 0.000 0.887 63 S CA 0.507 58.669 58.200 -0.063 0.000 1.346 63 S CB -2.745 60.425 63.200 -0.049 0.000 0.955 63 S HN 0.646 nan 8.310 nan 0.000 0.587 64 H N 0.931 120.066 119.070 0.109 0.000 2.755 64 H HA 0.459 5.015 4.556 0.000 0.000 0.273 64 H C 1.402 176.817 175.328 0.145 0.000 1.055 64 H CA 0.698 56.803 56.048 0.097 0.000 1.191 64 H CB 1.035 30.835 29.762 0.063 0.000 1.536 64 H HN 1.038 nan 8.280 nan 0.000 0.529 65 G N -0.868 108.102 108.800 0.284 0.000 2.367 65 G HA2 0.358 4.319 3.960 0.000 0.000 0.272 65 G HA3 0.358 4.319 3.960 0.000 0.000 0.272 65 G C -1.160 173.947 174.900 0.346 0.000 1.271 65 G CA -0.183 45.117 45.100 0.333 0.000 0.893 65 G HN 0.349 nan 8.290 nan 0.000 0.485 66 G N -1.240 107.784 108.800 0.374 0.000 2.746 66 G HA2 0.640 4.600 3.960 0.000 0.000 0.297 66 G HA3 0.640 4.600 3.960 0.000 0.000 0.297 66 G C -1.341 173.556 174.900 -0.004 0.000 1.426 66 G CA -0.601 44.676 45.100 0.295 0.000 0.989 66 G HN 1.281 nan 8.290 nan 0.000 0.520 67 L N 4.165 125.215 121.223 -0.288 0.000 2.678 67 L HA 0.288 4.629 4.340 0.000 0.000 0.276 67 L C -1.498 175.168 176.870 -0.340 0.000 1.142 67 L CA -1.499 52.919 54.840 -0.702 0.000 0.961 67 L CB -0.094 41.697 42.059 -0.447 0.000 1.291 67 L HN 0.267 nan 8.230 nan 0.000 0.476 68 P HA 0.224 nan 4.420 nan 0.000 0.272 68 P C -0.330 176.743 177.300 -0.378 0.000 1.240 68 P CA -0.358 62.364 63.100 -0.629 0.000 0.791 68 P CB 0.897 32.369 31.700 -0.381 0.000 0.978 69 G N -0.470 108.113 108.800 -0.362 0.000 2.432 69 G HA2 0.493 4.453 3.960 0.000 0.000 0.331 69 G HA3 0.493 4.453 3.960 0.000 0.000 0.331 69 G C -0.331 174.505 174.900 -0.105 0.000 1.170 69 G CA -0.761 44.246 45.100 -0.155 0.000 0.943 69 G HN 0.535 nan 8.290 nan 0.000 0.483 70 A N 0.788 123.578 122.820 -0.050 0.000 2.899 70 A HA 0.469 4.789 4.320 0.000 0.000 0.290 70 A C 0.762 178.329 177.584 -0.027 0.000 1.768 70 A CA 1.118 53.139 52.037 -0.028 0.000 1.304 70 A CB -0.915 18.081 19.000 -0.007 0.000 0.990 70 A HN 1.723 nan 8.150 nan 0.000 0.596 71 S N 0.388 116.065 115.700 -0.038 0.000 2.674 71 S HA 0.295 4.765 4.470 0.000 0.000 0.321 71 S C 0.609 175.187 174.600 -0.037 0.000 0.934 71 S CA 0.110 58.293 58.200 -0.028 0.000 0.827 71 S CB -0.030 63.156 63.200 -0.024 0.000 1.041 71 S HN 1.533 nan 8.310 nan 0.000 0.470 72 S N 3.393 119.083 115.700 -0.018 0.000 2.444 72 S HA 0.312 4.782 4.470 0.000 0.000 0.223 72 S C 0.895 175.492 174.600 -0.005 0.000 1.054 72 S CA 0.948 59.140 58.200 -0.014 0.000 0.947 72 S CB -0.746 62.453 63.200 -0.002 0.000 0.850 72 S HN 0.950 nan 8.310 nan 0.000 0.527 73 E N 0.889 121.090 120.200 0.002 0.000 3.760 73 E HA -0.370 3.981 4.350 0.000 0.000 0.317 73 E C 0.644 177.251 176.600 0.011 0.000 0.730 73 E CA 1.099 57.503 56.400 0.008 0.000 1.106 73 E CB -1.274 28.431 29.700 0.008 0.000 1.574 73 E HN 0.685 nan 8.360 nan 0.000 0.451 74 K N -2.425 117.982 120.400 0.010 0.000 9.127 74 K HA -0.399 3.921 4.320 0.000 0.000 0.501 74 K C 1.162 177.772 176.600 0.016 0.000 0.371 74 K CA 2.351 58.646 56.287 0.014 0.000 1.951 74 K CB -1.380 31.128 32.500 0.015 0.000 0.721 74 K HN 0.146 nan 8.250 nan 0.000 1.023 75 N N 0.533 119.243 118.700 0.017 0.000 2.051 75 N HA -0.044 4.696 4.740 0.000 0.000 0.192 75 N C 0.857 176.381 175.510 0.024 0.000 1.049 75 N CA 1.448 54.510 53.050 0.019 0.000 0.845 75 N CB 0.212 38.710 38.487 0.018 0.000 1.031 75 N HN 0.126 nan 8.380 nan 0.000 0.425 76 K N -0.084 120.331 120.400 0.024 0.000 2.220 76 K HA 0.443 4.763 4.320 0.000 0.000 0.265 76 K C 0.049 176.664 176.600 0.024 0.000 0.988 76 K CA -0.284 56.022 56.287 0.032 0.000 1.369 76 K CB 0.456 32.976 32.500 0.034 0.000 2.234 76 K HN -0.013 nan 8.250 nan 0.000 0.900 77 K N -1.301 119.115 120.400 0.026 0.000 3.250 77 K HA 0.133 4.453 4.320 0.000 0.000 0.454 77 K C -1.416 175.184 176.600 0.000 0.000 0.646 77 K CA 0.034 56.315 56.287 -0.009 0.000 0.656 77 K CB 0.525 32.998 32.500 -0.045 0.000 1.484 77 K HN 0.813 nan 8.250 nan 0.000 0.600 78 S N -1.451 114.206 115.700 -0.072 0.000 2.660 78 S HA 0.577 5.048 4.470 0.000 0.000 0.264 78 S C -1.950 172.505 174.600 -0.241 0.000 1.131 78 S CA -0.935 57.268 58.200 0.005 0.000 0.846 78 S CB 0.785 63.989 63.200 0.007 0.000 1.151 78 S HN 0.401 nan 8.310 nan 0.000 0.486 79 Y N -0.664 119.631 120.300 -0.010 0.000 2.644 79 Y HA 0.654 5.205 4.550 0.000 0.000 0.338 79 Y C -2.900 173.012 175.900 0.019 0.000 1.119 79 Y CA -2.310 55.788 58.100 -0.003 0.000 1.060 79 Y CB 1.283 39.742 38.460 -0.001 0.000 1.294 79 Y HN 0.416 nan 8.280 nan 0.000 0.472 80 P HA 0.074 nan 4.420 nan 0.000 0.259 80 P C -1.323 176.089 177.300 0.187 0.000 1.211 80 P CA 0.349 63.556 63.100 0.179 0.000 0.810 80 P CB 0.081 31.931 31.700 0.250 0.000 0.815 81 Q N 1.678 121.518 119.800 0.067 0.000 2.307 81 Q HA 0.563 4.903 4.340 0.000 0.000 0.262 81 Q C -0.585 175.363 176.000 -0.086 0.000 0.961 81 Q CA -0.829 54.967 55.803 -0.012 0.000 0.882 81 Q CB 2.465 31.187 28.738 -0.027 0.000 1.264 81 Q HN 0.201 nan 8.270 nan 0.000 0.446 82 V N 2.645 122.471 119.914 -0.148 0.000 3.019 82 V HA 0.688 4.808 4.120 0.000 0.000 0.317 82 V C -1.284 174.724 176.094 -0.144 0.000 1.094 82 V CA -0.442 61.724 62.300 -0.223 0.000 1.000 82 V CB 2.128 33.678 31.823 -0.456 0.000 1.060 82 V HN 0.857 nan 8.190 nan 0.000 0.443 83 K N 3.650 123.992 120.400 -0.097 0.000 2.499 83 K HA 0.661 4.981 4.320 0.000 0.000 0.277 83 K C -1.772 174.831 176.600 0.005 0.000 1.025 83 K CA -0.947 55.309 56.287 -0.052 0.000 0.900 83 K CB 2.250 34.737 32.500 -0.021 0.000 1.494 83 K HN 0.479 nan 8.250 nan 0.000 0.442 84 I N 1.466 122.048 120.570 0.020 0.000 2.410 84 I HA 0.322 4.492 4.170 0.000 0.000 0.286 84 I C -0.757 175.447 176.117 0.146 0.000 1.009 84 I CA -0.930 60.414 61.300 0.072 0.000 1.111 84 I CB 1.614 39.636 38.000 0.035 0.000 1.262 84 I HN 0.588 nan 8.210 nan 0.000 0.443 85 C N 4.244 123.564 119.300 0.034 0.000 2.397 85 C HA 0.377 4.838 4.460 0.000 0.000 0.343 85 C C 1.292 176.028 174.990 -0.423 0.000 1.188 85 C CA -0.346 58.609 59.018 -0.106 0.000 1.992 85 C CB 0.794 28.529 27.740 -0.009 0.000 2.358 85 C HN 0.988 nan 8.230 nan 0.000 0.518 86 N N 0.408 118.882 118.700 -0.376 0.000 2.725 86 N HA -0.212 4.529 4.740 0.000 0.000 0.249 86 N C -0.123 175.198 175.510 -0.315 0.000 1.103 86 N CA 1.159 53.965 53.050 -0.407 0.000 0.707 86 N CB -1.478 36.726 38.487 -0.472 0.000 1.043 86 N HN 0.826 nan 8.380 nan 0.000 0.553 87 Y N -2.638 117.557 120.300 -0.175 0.000 2.142 87 Y HA 0.371 4.921 4.550 0.000 0.000 0.367 87 Y C 1.448 177.310 175.900 -0.062 0.000 1.278 87 Y CA -0.252 57.783 58.100 -0.108 0.000 1.724 87 Y CB -0.180 38.236 38.460 -0.073 0.000 1.476 87 Y HN -0.077 nan 8.280 nan 0.000 0.685 88 V N -0.694 119.441 119.914 0.369 0.000 6.154 88 V HA 0.735 4.855 4.120 0.000 0.000 0.274 88 V C 0.840 177.119 176.094 0.309 0.000 1.592 88 V CA -0.006 62.439 62.300 0.241 0.000 0.638 88 V CB 0.860 32.775 31.823 0.152 0.000 1.458 88 V HN 1.120 nan 8.190 nan 0.000 0.391 89 G N 0.426 109.332 108.800 0.178 0.000 3.365 89 G HA2 0.442 4.403 3.960 0.000 0.000 0.185 89 G HA3 0.442 4.403 3.960 0.000 0.000 0.185 89 G C -2.423 172.533 174.900 0.094 0.000 1.565 89 G CA -0.242 44.937 45.100 0.132 0.000 0.984 89 G HN 0.656 nan 8.290 nan 0.000 0.604 90 P HA 0.476 nan 4.420 nan 0.000 0.272 90 P C -0.837 176.602 177.300 0.233 0.000 1.240 90 P CA 0.238 63.423 63.100 0.140 0.000 0.791 90 P CB 1.617 33.442 31.700 0.209 0.000 0.978 91 A N 0.952 123.810 122.820 0.062 0.000 2.590 91 A HA 0.565 4.886 4.320 0.000 0.000 0.294 91 A C -1.460 175.914 177.584 -0.349 0.000 1.046 91 A CA -0.799 51.188 52.037 -0.084 0.000 0.684 91 A CB 1.079 20.107 19.000 0.047 0.000 1.279 91 A HN 0.576 nan 8.150 nan 0.000 0.415 92 K N 0.475 120.540 120.400 -0.558 0.000 2.450 92 K HA 0.716 5.036 4.320 0.000 0.000 0.257 92 K C -1.041 175.513 176.600 -0.077 0.000 0.953 92 K CA -0.633 55.434 56.287 -0.366 0.000 0.844 92 K CB 1.950 34.105 32.500 -0.575 0.000 1.103 92 K HN 0.993 nan 8.250 nan 0.000 0.429 93 V N 5.785 125.717 119.914 0.031 0.000 2.532 93 V HA 0.623 4.743 4.120 0.000 0.000 0.295 93 V C -0.331 175.869 176.094 0.175 0.000 1.041 93 V CA -0.876 61.513 62.300 0.150 0.000 0.926 93 V CB 0.798 32.737 31.823 0.192 0.000 0.992 93 V HN 0.898 nan 8.190 nan 0.000 0.457 94 I N 4.537 125.175 120.570 0.113 0.000 2.863 94 I HA 0.870 5.040 4.170 0.000 0.000 0.311 94 I C -1.118 174.975 176.117 -0.040 0.000 1.026 94 I CA -0.853 60.439 61.300 -0.015 0.000 1.077 94 I CB 2.126 39.939 38.000 -0.312 0.000 1.262 94 I HN 0.489 nan 8.210 nan 0.000 0.461 95 V N 3.210 123.038 119.914 -0.143 0.000 2.612 95 V HA 0.447 4.568 4.120 0.000 0.000 0.301 95 V C -1.143 174.805 176.094 -0.243 0.000 1.059 95 V CA -0.065 62.046 62.300 -0.315 0.000 0.886 95 V CB 2.047 33.525 31.823 -0.575 0.000 1.007 95 V HN 0.950 nan 8.190 nan 0.000 0.426 96 Q N 6.126 125.780 119.800 -0.243 0.000 2.337 96 Q HA 0.582 4.922 4.340 0.000 0.000 0.266 96 Q C -1.025 174.858 176.000 -0.195 0.000 1.023 96 Q CA -0.835 54.882 55.803 -0.143 0.000 0.829 96 Q CB 2.979 31.687 28.738 -0.050 0.000 1.306 96 Q HN 0.686 nan 8.270 nan 0.000 0.449 97 L N 2.557 123.688 121.223 -0.154 0.000 2.500 97 L HA 0.180 4.521 4.340 0.000 0.000 0.272 97 L C -0.190 176.618 176.870 -0.104 0.000 1.149 97 L CA -0.185 54.547 54.840 -0.181 0.000 0.897 97 L CB 0.175 42.124 42.059 -0.184 0.000 1.178 97 L HN 0.353 nan 8.230 nan 0.000 0.473 98 V N 2.585 122.420 119.914 -0.130 0.000 2.850 98 V HA 0.374 4.495 4.120 0.000 0.000 0.315 98 V C 0.512 176.612 176.094 0.011 0.000 1.064 98 V CA -0.524 61.747 62.300 -0.049 0.000 0.979 98 V CB 2.503 34.272 31.823 -0.091 0.000 1.039 98 V HN 0.880 nan 8.190 nan 0.000 0.452 99 T N 0.977 115.589 114.554 0.096 0.000 2.889 99 T HA 0.288 4.638 4.350 0.000 0.000 0.291 99 T C 0.315 175.055 174.700 0.067 0.000 0.995 99 T CA -0.458 61.745 62.100 0.171 0.000 1.092 99 T CB 0.985 69.947 68.868 0.158 0.000 0.954 99 T HN 0.621 nan 8.240 nan 0.000 0.506 100 N N 1.730 120.473 118.700 0.072 0.000 2.271 100 N HA 0.362 5.102 4.740 0.000 0.000 0.276 100 N C 0.798 176.330 175.510 0.037 0.000 1.292 100 N CA 1.268 54.336 53.050 0.029 0.000 0.934 100 N CB -0.696 37.816 38.487 0.041 0.000 1.037 100 N HN 1.406 nan 8.380 nan 0.000 0.483 101 G N 0.672 109.495 108.800 0.038 0.000 2.915 101 G HA2 -0.258 3.702 3.960 0.000 0.000 0.686 101 G HA3 -0.258 3.702 3.960 0.000 0.000 0.686 101 G C 0.610 175.516 174.900 0.010 0.000 1.414 101 G CA 0.654 45.776 45.100 0.036 0.000 1.053 101 G HN 0.886 nan 8.290 nan 0.000 0.598 102 K N 1.486 121.890 120.400 0.007 0.000 2.220 102 K HA -0.297 4.024 4.320 0.000 0.000 0.229 102 K C 1.317 177.890 176.600 -0.045 0.000 0.800 102 K CA 2.214 58.494 56.287 -0.011 0.000 0.965 102 K CB -0.417 32.084 32.500 0.000 0.000 0.560 102 K HN 0.767 nan 8.250 nan 0.000 0.785 103 N N 1.209 119.883 118.700 -0.044 0.000 2.411 103 N HA -0.028 4.712 4.740 0.000 0.000 0.261 103 N C -0.515 174.800 175.510 -0.324 0.000 1.248 103 N CA -0.472 52.483 53.050 -0.157 0.000 0.885 103 N CB 0.352 38.822 38.487 -0.028 0.000 1.062 103 N HN 0.177 nan 8.380 nan 0.000 0.471 104 I N 2.802 123.110 120.570 -0.437 0.000 2.428 104 I HA 0.247 4.417 4.170 0.000 0.000 0.289 104 I C 0.259 175.987 176.117 -0.647 0.000 1.019 104 I CA -0.002 61.076 61.300 -0.370 0.000 1.351 104 I CB 0.465 38.340 38.000 -0.208 0.000 1.412 104 I HN 0.585 nan 8.210 nan 0.000 0.513 105 H N 3.481 122.543 119.070 -0.012 0.000 2.990 105 H HA 0.466 5.023 4.556 0.000 0.000 0.336 105 H C -0.658 174.666 175.328 -0.007 0.000 1.306 105 H CA -0.977 55.064 56.048 -0.012 0.000 1.118 105 H CB 1.675 31.425 29.762 -0.020 0.000 1.856 105 H HN 0.381 nan 8.280 nan 0.000 0.538 106 L N 1.553 122.859 121.223 0.138 0.000 2.490 106 L HA 0.046 4.387 4.340 0.000 0.000 0.274 106 L C 0.007 176.913 176.870 0.059 0.000 1.201 106 L CA 0.527 55.411 54.840 0.074 0.000 0.869 106 L CB 0.134 42.224 42.059 0.051 0.000 1.123 106 L HN 0.584 nan 8.230 nan 0.000 0.484 107 H N 1.835 120.877 119.070 -0.048 0.000 2.472 107 H HA 0.324 4.880 4.556 0.000 0.000 0.338 107 H C 0.680 175.929 175.328 -0.132 0.000 1.133 107 H CA 0.044 56.030 56.048 -0.103 0.000 1.216 107 H CB 1.828 31.519 29.762 -0.120 0.000 1.497 107 H HN 0.722 nan 8.280 nan 0.000 0.500 108 A N 3.843 126.488 122.820 -0.291 0.000 1.908 108 A HA -0.136 4.184 4.320 0.000 0.000 0.218 108 A C 0.663 178.255 177.584 0.014 0.000 1.181 108 A CA 0.921 52.865 52.037 -0.155 0.000 0.627 108 A CB -0.670 18.164 19.000 -0.275 0.000 0.818 108 A HN 0.767 nan 8.150 nan 0.000 0.445 109 H N 0.136 119.350 119.070 0.240 0.000 2.913 109 H HA 0.334 4.891 4.556 0.000 0.000 0.365 109 H C -0.126 175.162 175.328 -0.066 0.000 1.155 109 H CA 0.354 56.390 56.048 -0.019 0.000 1.417 109 H CB 0.316 29.926 29.762 -0.254 0.000 1.386 109 H HN 0.254 nan 8.280 nan 0.000 0.614 110 S N 1.419 117.141 115.700 0.038 0.000 2.526 110 S HA 0.399 4.870 4.470 0.000 0.000 0.293 110 S C 0.228 174.804 174.600 -0.041 0.000 1.092 110 S CA -0.861 57.338 58.200 -0.003 0.000 0.980 110 S CB 1.667 64.879 63.200 0.020 0.000 1.048 110 S HN 0.306 nan 8.310 nan 0.000 0.483 111 L N 2.711 123.909 121.223 -0.041 0.000 2.417 111 L HA 0.606 4.946 4.340 0.000 0.000 0.268 111 L C -0.173 176.703 176.870 0.010 0.000 1.158 111 L CA -0.502 54.317 54.840 -0.035 0.000 0.819 111 L CB 0.852 42.878 42.059 -0.056 0.000 1.112 111 L HN 0.511 nan 8.230 nan 0.000 0.458 112 V N -0.716 119.218 119.914 0.033 0.000 3.007 112 V HA 1.029 5.149 4.120 0.000 0.000 0.311 112 V C 0.073 176.204 176.094 0.062 0.000 1.120 112 V CA 0.103 62.434 62.300 0.052 0.000 0.980 112 V CB 1.088 32.947 31.823 0.060 0.000 1.033 112 V HN 1.043 nan 8.190 nan 0.000 0.429 113 G N 1.609 110.445 108.800 0.061 0.000 2.508 113 G HA2 -0.097 3.864 3.960 0.000 0.000 0.220 113 G HA3 -0.097 3.864 3.960 0.000 0.000 0.220 113 G C 0.051 174.998 174.900 0.078 0.000 1.287 113 G CA 0.315 45.451 45.100 0.061 0.000 0.916 113 G HN 1.465 nan 8.290 nan 0.000 0.574 114 K N -1.525 118.915 120.400 0.067 0.000 2.308 114 K HA -0.319 4.001 4.320 0.000 0.000 0.107 114 K C 1.021 177.762 176.600 0.236 0.000 1.310 114 K CA 2.051 58.388 56.287 0.084 0.000 0.644 114 K CB -0.880 31.632 32.500 0.021 0.000 0.481 114 K HN 0.796 nan 8.250 nan 0.000 1.032 115 H N -0.483 118.625 119.070 0.064 0.000 2.660 115 H HA 0.229 4.786 4.556 0.000 0.000 0.310 115 H C -0.278 175.094 175.328 0.072 0.000 1.080 115 H CA -1.013 55.072 56.048 0.061 0.000 1.145 115 H CB -0.106 29.695 29.762 0.065 0.000 1.432 115 H HN 0.182 nan 8.280 nan 0.000 0.542 116 c N 2.033 120.737 118.600 0.174 0.000 2.463 116 c HA 0.264 4.834 4.570 0.000 0.000 0.380 116 c C 0.298 174.441 174.090 0.089 0.000 1.264 116 c CA -0.498 55.899 56.329 0.114 0.000 2.161 116 c CB 0.152 42.710 42.510 0.079 0.000 2.515 116 c HN 0.710 nan 8.230 nan 0.000 0.565 117 E N -0.089 120.157 120.200 0.078 0.000 2.343 117 E HA 0.459 4.810 4.350 0.000 0.000 0.288 117 E C -0.925 175.703 176.600 0.048 0.000 0.907 117 E CA -0.517 55.916 56.400 0.055 0.000 0.792 117 E CB 0.314 30.043 29.700 0.049 0.000 1.275 117 E HN 0.532 nan 8.360 nan 0.000 0.402 118 D N 2.607 123.027 120.400 0.033 0.000 2.835 118 D HA -0.109 4.532 4.640 0.000 0.000 0.230 118 D C 0.999 177.319 176.300 0.034 0.000 1.130 118 D CA 2.194 56.209 54.000 0.025 0.000 0.738 118 D CB -1.217 39.588 40.800 0.008 0.000 1.090 118 D HN 1.306 nan 8.370 nan 0.000 0.433 119 G N -1.578 107.242 108.800 0.034 0.000 2.189 119 G HA2 -0.257 3.704 3.960 0.000 0.000 0.267 119 G HA3 -0.257 3.704 3.960 0.000 0.000 0.267 119 G C 0.340 175.252 174.900 0.021 0.000 0.975 119 G CA 0.385 45.498 45.100 0.022 0.000 0.644 119 G HN 1.154 nan 8.290 nan 0.000 0.537 120 V N 0.980 120.929 119.914 0.059 0.000 2.407 120 V HA 0.627 4.748 4.120 0.000 0.000 0.291 120 V C 0.572 176.724 176.094 0.095 0.000 1.018 120 V CA -0.723 61.623 62.300 0.078 0.000 0.842 120 V CB 0.988 32.927 31.823 0.194 0.000 0.996 120 V HN 0.460 nan 8.190 nan 0.000 0.426 121 c N 5.346 123.975 118.600 0.048 0.000 2.593 121 c HA 0.603 5.174 4.570 0.000 0.000 0.409 121 c C 0.763 174.940 174.090 0.145 0.000 1.304 121 c CA 0.126 56.520 56.329 0.108 0.000 2.007 121 c CB 0.354 42.918 42.510 0.089 0.000 2.614 121 c HN 0.963 nan 8.230 nan 0.000 0.585 122 T N 3.885 118.565 114.554 0.211 0.000 2.892 122 T HA 0.425 4.775 4.350 0.000 0.000 0.311 122 T C -0.589 174.272 174.700 0.268 0.000 1.033 122 T CA -0.273 61.938 62.100 0.185 0.000 0.991 122 T CB 1.169 70.124 68.868 0.143 0.000 0.981 122 T HN 0.511 nan 8.240 nan 0.000 0.457 123 V N 3.044 123.108 119.914 0.251 0.000 2.715 123 V HA 0.522 4.643 4.120 0.000 0.000 0.310 123 V C 0.661 176.791 176.094 0.060 0.000 1.054 123 V CA -0.109 62.317 62.300 0.210 0.000 0.928 123 V CB 2.330 34.181 31.823 0.046 0.000 1.007 123 V HN 0.968 nan 8.190 nan 0.000 0.437 124 T N 3.381 117.952 114.554 0.028 0.000 3.246 124 T HA 0.266 4.616 4.350 0.000 0.000 0.231 124 T C 1.022 175.660 174.700 -0.102 0.000 0.986 124 T CA 0.724 62.779 62.100 -0.075 0.000 1.340 124 T CB -0.325 68.514 68.868 -0.048 0.000 1.063 124 T HN 1.719 nan 8.240 nan 0.000 0.427 125 A N 0.965 123.732 122.820 -0.088 0.000 2.560 125 A HA -0.053 4.268 4.320 0.000 0.000 0.299 125 A C 1.037 178.547 177.584 -0.123 0.000 1.484 125 A CA 0.889 52.855 52.037 -0.118 0.000 0.749 125 A CB -1.801 17.095 19.000 -0.174 0.000 1.072 125 A HN 0.758 nan 8.150 nan 0.000 0.426 126 G N -0.966 107.782 108.800 -0.088 0.000 3.690 126 G HA2 0.495 4.455 3.960 0.000 0.000 0.283 126 G HA3 0.495 4.455 3.960 0.000 0.000 0.283 126 G C -0.974 173.891 174.900 -0.057 0.000 1.057 126 G CA 0.173 45.229 45.100 -0.073 0.000 0.821 126 G HN 0.552 nan 8.290 nan 0.000 0.526 127 P HA 0.070 nan 4.420 nan 0.000 0.215 127 P C 1.610 178.869 177.300 -0.068 0.000 1.173 127 P CA 0.712 63.782 63.100 -0.051 0.000 0.663 127 P CB 0.571 32.240 31.700 -0.052 0.000 0.720 128 K N -0.262 120.093 120.400 -0.074 0.000 2.063 128 K HA -0.012 4.308 4.320 0.000 0.000 0.204 128 K C 0.308 176.802 176.600 -0.177 0.000 1.039 128 K CA 0.891 57.141 56.287 -0.063 0.000 0.957 128 K CB -0.700 31.785 32.500 -0.024 0.000 0.764 128 K HN 0.320 nan 8.250 nan 0.000 0.447 129 D N -0.055 120.227 120.400 -0.197 0.000 2.264 129 D HA 0.051 4.692 4.640 0.000 0.000 0.249 129 D C -0.148 175.913 176.300 -0.399 0.000 1.070 129 D CA -0.194 53.628 54.000 -0.297 0.000 0.912 129 D CB 1.421 42.132 40.800 -0.147 0.000 1.193 129 D HN -0.038 nan 8.370 nan 0.000 0.427 130 M N 1.730 121.007 119.600 -0.539 0.000 2.756 130 M HA 0.132 4.612 4.480 0.000 0.000 0.320 130 M C -0.346 175.826 176.300 -0.214 0.000 1.245 130 M CA -0.497 54.566 55.300 -0.395 0.000 0.972 130 M CB 0.424 32.741 32.600 -0.472 0.000 1.327 130 M HN 0.366 nan 8.290 nan 0.000 0.505 131 V N 0.586 120.389 119.914 -0.185 0.000 2.350 131 V HA 0.624 4.745 4.120 0.000 0.000 0.276 131 V C -1.127 174.851 176.094 -0.192 0.000 1.028 131 V CA -0.549 61.662 62.300 -0.148 0.000 0.860 131 V CB 1.435 33.194 31.823 -0.106 0.000 0.990 131 V HN 0.031 nan 8.190 nan 0.000 0.453 132 V N 7.111 126.877 119.914 -0.247 0.000 2.487 132 V HA 0.902 5.022 4.120 0.000 0.000 0.298 132 V C 0.430 176.200 176.094 -0.540 0.000 1.028 132 V CA 0.343 62.406 62.300 -0.396 0.000 0.860 132 V CB 1.576 33.113 31.823 -0.476 0.000 0.991 132 V HN 1.051 nan 8.190 nan 0.000 0.427 133 G N 5.522 114.032 108.800 -0.483 0.000 2.332 133 G HA2 0.573 4.533 3.960 0.000 0.000 0.310 133 G HA3 0.573 4.533 3.960 0.000 0.000 0.310 133 G C -1.012 173.584 174.900 -0.506 0.000 1.123 133 G CA -0.416 44.457 45.100 -0.378 0.000 0.873 133 G HN 0.615 nan 8.290 nan 0.000 0.460 134 F N 2.264 122.187 119.950 -0.046 0.000 2.351 134 F HA 0.545 5.072 4.527 0.000 0.000 0.362 134 F C 0.841 176.621 175.800 -0.033 0.000 1.131 134 F CA -0.506 57.473 58.000 -0.035 0.000 1.187 134 F CB 1.243 40.279 39.000 0.061 0.000 1.434 134 F HN 0.565 nan 8.300 nan 0.000 0.553 135 A N 2.446 125.212 122.820 -0.089 0.000 2.311 135 A HA 0.532 4.852 4.320 0.000 0.000 0.334 135 A C 0.402 177.746 177.584 -0.399 0.000 1.139 135 A CA -0.891 50.870 52.037 -0.460 0.000 0.830 135 A CB 0.339 18.908 19.000 -0.718 0.000 1.234 135 A HN 0.839 nan 8.150 nan 0.000 0.483 136 N N -1.058 117.288 118.700 -0.590 0.000 2.696 136 N HA -0.129 4.611 4.740 0.000 0.000 0.256 136 N C -1.034 174.471 175.510 -0.008 0.000 1.031 136 N CA 0.278 53.221 53.050 -0.178 0.000 0.730 136 N CB -1.081 37.299 38.487 -0.178 0.000 0.894 136 N HN 0.569 nan 8.380 nan 0.000 0.544 137 L N 0.768 122.028 121.223 0.061 0.000 2.307 137 L HA 0.620 4.960 4.340 0.000 0.000 0.284 137 L C 1.043 177.968 176.870 0.091 0.000 1.023 137 L CA -0.532 54.346 54.840 0.063 0.000 0.810 137 L CB 1.452 43.541 42.059 0.051 0.000 1.231 137 L HN 0.219 nan 8.230 nan 0.000 0.423 138 G N 4.266 113.147 108.800 0.134 0.000 2.441 138 G HA2 0.716 4.676 3.960 0.000 0.000 0.334 138 G HA3 0.716 4.676 3.960 0.000 0.000 0.334 138 G C -0.943 174.060 174.900 0.170 0.000 1.161 138 G CA -0.510 44.744 45.100 0.256 0.000 0.935 138 G HN 0.476 nan 8.290 nan 0.000 0.488 139 I N 0.676 121.377 120.570 0.218 0.000 2.466 139 I HA 0.245 4.416 4.170 0.000 0.000 0.289 139 I C -1.089 174.946 176.117 -0.137 0.000 1.026 139 I CA -0.721 60.538 61.300 -0.067 0.000 1.078 139 I CB 2.160 39.980 38.000 -0.300 0.000 1.249 139 I HN 0.115 nan 8.210 nan 0.000 0.429 140 L N 6.261 127.392 121.223 -0.154 0.000 2.264 140 L HA 0.331 4.671 4.340 0.000 0.000 0.289 140 L C -0.152 176.575 176.870 -0.239 0.000 1.044 140 L CA -0.226 54.552 54.840 -0.104 0.000 0.807 140 L CB 0.590 42.646 42.059 -0.004 0.000 1.192 140 L HN 0.429 nan 8.230 nan 0.000 0.425 141 H N 2.717 121.545 119.070 -0.403 0.000 2.819 141 H HA 0.345 4.901 4.556 0.000 0.000 0.303 141 H C -0.436 174.752 175.328 -0.233 0.000 1.058 141 H CA 0.092 55.766 56.048 -0.624 0.000 1.471 141 H CB 1.084 30.171 29.762 -1.127 0.000 1.480 141 H HN 0.455 nan 8.280 nan 0.000 0.517 142 V N 5.606 125.664 119.914 0.239 0.000 2.607 142 V HA 0.207 4.327 4.120 0.000 0.000 0.289 142 V C 0.286 176.578 176.094 0.330 0.000 1.053 142 V CA -0.063 62.375 62.300 0.229 0.000 0.996 142 V CB 1.376 33.278 31.823 0.132 0.000 0.995 142 V HN 1.052 nan 8.190 nan 0.000 0.476 143 T N 3.080 117.829 114.554 0.326 0.000 2.899 143 T HA 0.233 4.583 4.350 0.000 0.000 0.295 143 T C 1.002 175.842 174.700 0.234 0.000 1.033 143 T CA -0.213 62.111 62.100 0.373 0.000 1.084 143 T CB 1.053 70.093 68.868 0.286 0.000 0.979 143 T HN 0.688 nan 8.240 nan 0.000 0.532 144 K N 1.344 121.877 120.400 0.223 0.000 2.127 144 K HA -0.134 4.186 4.320 0.000 0.000 0.208 144 K C 1.874 178.535 176.600 0.103 0.000 1.047 144 K CA 1.675 58.047 56.287 0.143 0.000 0.927 144 K CB -0.390 32.187 32.500 0.128 0.000 0.716 144 K HN 0.597 nan 8.250 nan 0.000 0.450 145 K N 0.478 120.938 120.400 0.099 0.000 2.031 145 K HA 0.032 4.352 4.320 0.000 0.000 0.205 145 K C 1.487 178.122 176.600 0.058 0.000 1.049 145 K CA 1.429 57.758 56.287 0.069 0.000 0.939 145 K CB 0.030 32.563 32.500 0.054 0.000 0.717 145 K HN 0.110 nan 8.250 nan 0.000 0.438 146 K N 0.712 121.153 120.400 0.068 0.000 2.551 146 K HA 0.036 4.356 4.320 0.000 0.000 0.192 146 K C 1.421 178.051 176.600 0.049 0.000 1.027 146 K CA 0.051 56.366 56.287 0.046 0.000 1.059 146 K CB 0.074 32.611 32.500 0.062 0.000 0.831 146 K HN -0.088 nan 8.250 nan 0.000 0.508 147 V N 1.506 121.458 119.914 0.063 0.000 2.216 147 V HA -0.289 3.831 4.120 0.000 0.000 0.243 147 V C 1.913 178.068 176.094 0.102 0.000 1.044 147 V CA 1.886 64.209 62.300 0.039 0.000 0.995 147 V CB -0.587 31.244 31.823 0.012 0.000 0.633 147 V HN 0.397 nan 8.190 nan 0.000 0.446 148 F N 0.730 120.651 119.950 -0.049 0.000 2.065 148 F HA -0.322 4.205 4.527 0.000 0.000 0.298 148 F C 2.662 178.439 175.800 -0.038 0.000 1.112 148 F CA 2.298 60.269 58.000 -0.049 0.000 1.212 148 F CB -0.063 38.913 39.000 -0.039 0.000 0.975 148 F HN 0.267 nan 8.300 nan 0.000 0.476 149 E N -0.275 119.886 120.200 -0.065 0.000 2.058 149 E HA -0.219 4.131 4.350 0.000 0.000 0.194 149 E C 1.999 178.588 176.600 -0.019 0.000 0.997 149 E CA 1.970 58.258 56.400 -0.187 0.000 0.801 149 E CB -0.148 29.433 29.700 -0.198 0.000 0.746 149 E HN 0.366 nan 8.360 nan 0.000 0.450 150 T N 1.105 115.670 114.554 0.018 0.000 2.857 150 T HA -0.113 4.237 4.350 0.000 0.000 0.266 150 T C 1.623 176.344 174.700 0.035 0.000 1.048 150 T CA 0.767 62.881 62.100 0.023 0.000 1.139 150 T CB -0.178 68.704 68.868 0.025 0.000 0.874 150 T HN 0.082 nan 8.240 nan 0.000 0.455 151 L N 1.735 122.992 121.223 0.057 0.000 1.970 151 L HA -0.026 4.315 4.340 0.000 0.000 0.212 151 L C 2.317 179.225 176.870 0.063 0.000 1.071 151 L CA 1.922 56.786 54.840 0.040 0.000 0.751 151 L CB -1.092 40.980 42.059 0.022 0.000 0.889 151 L HN 0.233 nan 8.230 nan 0.000 0.432 152 E N -0.706 119.578 120.200 0.139 0.000 2.108 152 E HA -0.334 4.016 4.350 0.000 0.000 0.203 152 E C 2.017 178.652 176.600 0.057 0.000 1.022 152 E CA 1.751 58.225 56.400 0.123 0.000 0.823 152 E CB -0.237 29.598 29.700 0.226 0.000 0.744 152 E HN 0.662 nan 8.360 nan 0.000 0.456 153 A N 1.009 123.853 122.820 0.040 0.000 1.902 153 A HA -0.167 4.153 4.320 0.000 0.000 0.217 153 A C 2.057 179.646 177.584 0.008 0.000 1.181 153 A CA 1.095 53.141 52.037 0.015 0.000 0.623 153 A CB -0.339 18.665 19.000 0.006 0.000 0.818 153 A HN 0.090 nan 8.150 nan 0.000 0.443 154 R N -0.612 119.897 120.500 0.014 0.000 2.115 154 R HA 0.022 4.362 4.340 0.000 0.000 0.230 154 R C 1.272 177.579 176.300 0.011 0.000 1.111 154 R CA 1.103 57.210 56.100 0.012 0.000 0.976 154 R CB -0.521 29.789 30.300 0.018 0.000 0.870 154 R HN 0.621 nan 8.270 nan 0.000 0.445 155 M N 0.192 119.799 119.600 0.013 0.000 2.686 155 M HA 0.036 4.517 4.480 0.000 0.000 0.216 155 M C 0.445 176.745 176.300 0.001 0.000 1.221 155 M CA 0.561 55.867 55.300 0.011 0.000 0.992 155 M CB 0.388 32.993 32.600 0.008 0.000 1.739 155 M HN -0.070 nan 8.290 nan 0.000 0.461 156 T N -1.978 112.572 114.554 -0.007 0.000 3.177 156 T HA 0.071 4.421 4.350 0.000 0.000 0.262 156 T C 1.519 176.194 174.700 -0.042 0.000 0.959 156 T CA -0.122 61.967 62.100 -0.018 0.000 0.996 156 T CB 0.434 69.295 68.868 -0.011 0.000 1.185 156 T HN 0.181 nan 8.240 nan 0.000 0.486 157 E N 1.810 121.981 120.200 -0.048 0.000 2.409 157 E HA 0.133 4.483 4.350 0.000 0.000 0.198 157 E C 1.942 178.451 176.600 -0.153 0.000 1.024 157 E CA 0.680 57.024 56.400 -0.093 0.000 0.861 157 E CB 0.012 29.668 29.700 -0.074 0.000 0.788 157 E HN 0.519 nan 8.360 nan 0.000 0.521 158 A N -0.157 122.614 122.820 -0.083 0.000 1.942 158 A HA -0.021 4.299 4.320 0.000 0.000 0.209 158 A C 2.466 180.027 177.584 -0.039 0.000 1.214 158 A CA 0.268 52.272 52.037 -0.055 0.000 0.686 158 A CB -0.517 18.514 19.000 0.052 0.000 0.871 158 A HN 0.278 nan 8.150 nan 0.000 0.460 159 C N 0.003 119.284 119.300 -0.031 0.000 2.436 159 C HA -0.100 4.360 4.460 0.000 0.000 0.277 159 C C 2.668 177.635 174.990 -0.038 0.000 1.241 159 C CA 1.211 60.210 59.018 -0.030 0.000 1.721 159 C CB -1.263 26.458 27.740 -0.033 0.000 2.043 159 C HN 0.788 nan 8.230 nan 0.000 0.472 160 I N 0.880 121.418 120.570 -0.053 0.000 2.208 160 I HA -0.092 4.078 4.170 0.000 0.000 0.245 160 I C 1.363 177.432 176.117 -0.080 0.000 1.097 160 I CA 1.587 62.856 61.300 -0.052 0.000 1.363 160 I CB -0.554 37.411 38.000 -0.058 0.000 1.051 160 I HN 0.191 nan 8.210 nan 0.000 0.413 161 R N 0.723 121.127 120.500 -0.160 0.000 2.580 161 R HA 0.465 4.806 4.340 0.000 0.000 0.267 161 R C 0.642 176.878 176.300 -0.108 0.000 1.125 161 R CA 0.228 56.175 56.100 -0.254 0.000 1.188 161 R CB 0.487 30.394 30.300 -0.656 0.000 1.155 161 R HN 0.344 nan 8.270 nan 0.000 0.586 162 G N 1.428 110.215 108.800 -0.022 0.000 3.636 162 G HA2 0.196 4.156 3.960 0.000 0.000 0.260 162 G HA3 0.196 4.156 3.960 0.000 0.000 0.260 162 G C -1.291 173.888 174.900 0.465 0.000 1.014 162 G CA 0.041 45.234 45.100 0.155 0.000 1.797 162 G HN 0.260 nan 8.290 nan 0.000 0.637 163 Y N 0.232 120.568 120.300 0.059 0.000 2.326 163 Y HA 0.276 4.827 4.550 0.001 0.000 0.329 163 Y C 0.516 176.496 175.900 0.134 0.000 0.973 163 Y CA -2.553 55.634 58.100 0.145 0.000 1.162 163 Y CB 0.747 39.245 38.460 0.064 0.000 1.147 163 Y HN 0.305 nan 8.280 nan 0.000 0.456 164 N N 4.653 123.534 118.700 0.302 0.000 3.054 164 N HA -0.203 4.538 4.740 0.000 0.000 0.305 164 N C -2.281 173.298 175.510 0.115 0.000 1.084 164 N CA 0.341 53.484 53.050 0.156 0.000 0.842 164 N CB -0.135 38.407 38.487 0.091 0.000 0.953 164 N HN 0.419 nan 8.380 nan 0.000 0.625 165 P HA -0.050 nan 4.420 nan 0.000 0.201 165 P C 1.282 178.589 177.300 0.011 0.000 1.038 165 P CA 0.632 63.754 63.100 0.036 0.000 0.756 165 P CB -0.044 31.651 31.700 -0.007 0.000 0.626 166 G N -0.820 107.959 108.800 -0.035 0.000 3.286 166 G HA2 0.008 3.968 3.960 0.000 0.000 0.213 166 G HA3 0.008 3.968 3.960 0.000 0.000 0.213 166 G C 0.315 175.208 174.900 -0.013 0.000 1.274 166 G CA 0.288 45.372 45.100 -0.028 0.000 1.218 166 G HN 0.100 nan 8.290 nan 0.000 0.504 167 L N -1.635 119.592 121.223 0.005 0.000 2.642 167 L HA 0.422 4.762 4.340 0.000 0.000 0.233 167 L C 2.019 178.885 176.870 -0.007 0.000 1.077 167 L CA 0.602 55.439 54.840 -0.006 0.000 0.879 167 L CB 0.084 42.144 42.059 0.003 0.000 1.151 167 L HN 0.198 nan 8.230 nan 0.000 0.495 168 L N -2.500 118.742 121.223 0.032 0.000 2.902 168 L HA 0.210 4.550 4.340 0.000 0.000 0.254 168 L C 1.641 178.597 176.870 0.143 0.000 1.115 168 L CA 0.023 54.899 54.840 0.060 0.000 0.947 168 L CB 0.764 42.852 42.059 0.047 0.000 1.369 168 L HN -0.067 nan 8.230 nan 0.000 0.538 169 V N -1.337 118.640 119.914 0.105 0.000 2.339 169 V HA 0.023 4.143 4.120 0.000 0.000 0.234 169 V C 0.071 176.280 176.094 0.191 0.000 1.053 169 V CA 0.769 63.136 62.300 0.112 0.000 1.042 169 V CB -0.155 31.704 31.823 0.060 0.000 0.678 169 V HN 0.283 nan 8.190 nan 0.000 0.475 170 H N -1.466 117.609 119.070 0.009 0.000 3.149 170 H HA 0.383 4.939 4.556 0.000 0.000 0.334 170 H C 0.815 176.140 175.328 -0.004 0.000 1.000 170 H CA -0.224 55.828 56.048 0.007 0.000 1.415 170 H CB 1.705 31.456 29.762 -0.018 0.000 1.819 170 H HN 0.066 nan 8.280 nan 0.000 0.486 171 S N 2.431 117.983 115.700 -0.246 0.000 2.434 171 S HA -0.319 4.151 4.470 0.000 0.000 0.250 171 S C 1.240 175.794 174.600 -0.076 0.000 1.102 171 S CA 2.307 60.414 58.200 -0.156 0.000 1.104 171 S CB -0.133 62.950 63.200 -0.195 0.000 0.957 171 S HN 0.778 nan 8.310 nan 0.000 0.456 172 D N 1.259 121.630 120.400 -0.049 0.000 2.116 172 D HA -0.089 4.551 4.640 0.000 0.000 0.193 172 D C 1.192 177.502 176.300 0.017 0.000 0.998 172 D CA 0.889 54.928 54.000 0.064 0.000 0.836 172 D CB -0.374 40.539 40.800 0.189 0.000 0.951 172 D HN 0.374 nan 8.370 nan 0.000 0.449 173 L N 0.743 121.924 121.223 -0.070 0.000 2.869 173 L HA 0.137 4.477 4.340 0.000 0.000 0.259 173 L C 1.979 178.620 176.870 -0.383 0.000 1.162 173 L CA -0.349 54.279 54.840 -0.353 0.000 0.975 173 L CB -0.814 41.105 42.059 -0.233 0.000 1.217 173 L HN -0.002 nan 8.230 nan 0.000 0.418 174 A N 0.862 123.586 122.820 -0.161 0.000 1.896 174 A HA -0.240 4.080 4.320 0.000 0.000 0.220 174 A C 1.355 178.923 177.584 -0.028 0.000 1.206 174 A CA 1.847 53.863 52.037 -0.035 0.000 0.647 174 A CB -0.842 18.203 19.000 0.075 0.000 0.828 174 A HN 0.579 nan 8.150 nan 0.000 0.455 175 Y N -3.777 116.551 120.300 0.047 0.000 2.546 175 Y HA 0.419 4.970 4.550 0.000 0.000 0.455 175 Y C 0.846 176.782 175.900 0.059 0.000 1.363 175 Y CA -0.434 57.697 58.100 0.051 0.000 2.050 175 Y CB -0.303 38.182 38.460 0.042 0.000 1.778 175 Y HN 0.225 nan 8.280 nan 0.000 0.675 176 L N -1.456 119.877 121.223 0.183 0.000 4.140 176 L HA -0.292 4.048 4.340 0.000 0.000 0.406 176 L C -0.062 176.851 176.870 0.070 0.000 1.175 176 L CA 0.262 55.144 54.840 0.070 0.000 0.939 176 L CB -2.151 39.824 42.059 -0.140 0.000 2.105 176 L HN 0.764 nan 8.230 nan 0.000 0.803 177 Q N 0.374 120.248 119.800 0.123 0.000 3.014 177 Q HA 0.575 4.915 4.340 0.000 0.000 0.208 177 Q C 1.473 177.562 176.000 0.150 0.000 1.154 177 Q CA 0.483 56.379 55.803 0.154 0.000 0.459 177 Q CB -0.000 28.846 28.738 0.180 0.000 5.395 177 Q HN 0.291 nan 8.270 nan 0.000 0.328 178 A N 0.448 123.378 122.820 0.184 0.000 2.302 178 A HA -0.021 4.299 4.320 0.000 0.000 0.219 178 A C 1.394 179.047 177.584 0.115 0.000 1.243 178 A CA 0.474 52.594 52.037 0.138 0.000 0.856 178 A CB -1.000 18.105 19.000 0.175 0.000 0.893 178 A HN 0.660 nan 8.150 nan 0.000 0.491 179 E N -0.291 119.980 120.200 0.119 0.000 2.236 179 E HA -0.085 4.265 4.350 0.000 0.000 0.205 179 E C 1.006 177.649 176.600 0.073 0.000 1.028 179 E CA 0.768 57.228 56.400 0.099 0.000 0.827 179 E CB -0.583 29.183 29.700 0.111 0.000 0.735 179 E HN 1.123 nan 8.360 nan 0.000 0.470 180 G N 0.224 109.063 108.800 0.065 0.000 2.953 180 G HA2 0.059 4.019 3.960 0.000 0.000 0.203 180 G HA3 0.059 4.019 3.960 0.000 0.000 0.203 180 G C -0.148 174.775 174.900 0.038 0.000 1.094 180 G CA -0.406 44.721 45.100 0.045 0.000 1.016 180 G HN 0.669 nan 8.290 nan 0.000 0.535 181 G N -0.324 108.500 108.800 0.039 0.000 2.728 181 G HA2 0.651 4.611 3.960 0.000 0.000 0.296 181 G HA3 0.651 4.611 3.960 0.000 0.000 0.296 181 G C 1.215 176.128 174.900 0.020 0.000 1.401 181 G CA 0.472 45.593 45.100 0.034 0.000 1.007 181 G HN 1.320 nan 8.290 nan 0.000 0.527 182 G N 1.513 110.321 108.800 0.013 0.000 2.656 182 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 182 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 182 G C 0.726 175.625 174.900 -0.000 0.000 1.130 182 G CA 1.491 46.594 45.100 0.005 0.000 0.758 182 G HN 0.755 nan 8.290 nan 0.000 0.608 183 D N -1.185 119.219 120.400 0.006 0.000 3.204 183 D HA -0.047 4.593 4.640 0.000 0.000 0.220 183 D C -0.028 176.281 176.300 0.015 0.000 1.451 183 D CA -0.548 53.454 54.000 0.003 0.000 1.183 183 D CB -0.483 40.314 40.800 -0.004 0.000 1.348 183 D HN 0.257 nan 8.370 nan 0.000 0.664 184 R N 1.998 122.516 120.500 0.030 0.000 3.236 184 R HA -0.107 4.233 4.340 0.000 0.000 0.350 184 R C 0.223 176.548 176.300 0.041 0.000 0.770 184 R CA 0.051 56.180 56.100 0.049 0.000 1.049 184 R CB -0.837 29.515 30.300 0.087 0.000 0.909 184 R HN 0.468 nan 8.270 nan 0.000 0.381 185 Q N 3.789 123.608 119.800 0.032 0.000 2.292 185 Q HA -0.026 4.314 4.340 0.000 0.000 0.290 185 Q C -0.383 175.639 176.000 0.036 0.000 1.161 185 Q CA 0.086 55.904 55.803 0.026 0.000 0.974 185 Q CB 0.330 29.080 28.738 0.020 0.000 1.136 185 Q HN 0.602 nan 8.270 nan 0.000 0.398 186 L N 5.990 127.233 121.223 0.032 0.000 2.505 186 L HA 0.067 4.407 4.340 0.000 0.000 0.279 186 L C 0.774 177.663 176.870 0.032 0.000 1.211 186 L CA -0.428 54.436 54.840 0.039 0.000 1.059 186 L CB -0.614 41.460 42.059 0.026 0.000 1.340 186 L HN 0.767 nan 8.230 nan 0.000 0.447 187 T N -2.052 112.525 114.554 0.038 0.000 2.856 187 T HA -0.176 4.174 4.350 0.000 0.000 0.327 187 T C 0.867 175.581 174.700 0.022 0.000 1.061 187 T CA -0.290 61.828 62.100 0.029 0.000 1.131 187 T CB 0.487 69.375 68.868 0.033 0.000 1.083 187 T HN 0.474 nan 8.240 nan 0.000 0.518 188 D N 0.817 121.227 120.400 0.016 0.000 2.393 188 D HA -0.080 4.560 4.640 0.000 0.000 0.220 188 D C 2.078 178.385 176.300 0.011 0.000 0.974 188 D CA 1.114 55.121 54.000 0.012 0.000 0.931 188 D CB -0.007 40.798 40.800 0.009 0.000 0.889 188 D HN 0.720 nan 8.370 nan 0.000 0.512 189 R N 0.011 120.521 120.500 0.017 0.000 2.103 189 R HA 0.176 4.516 4.340 0.000 0.000 0.212 189 R C 1.551 177.863 176.300 0.020 0.000 1.107 189 R CA 0.834 56.945 56.100 0.017 0.000 1.025 189 R CB -0.551 29.762 30.300 0.023 0.000 0.929 189 R HN -0.108 nan 8.270 nan 0.000 0.456 190 E N 0.257 120.478 120.200 0.034 0.000 2.474 190 E HA 0.120 4.470 4.350 0.000 0.000 0.195 190 E C 1.131 177.739 176.600 0.014 0.000 1.039 190 E CA 0.232 56.653 56.400 0.036 0.000 0.881 190 E CB 0.313 30.062 29.700 0.083 0.000 0.970 190 E HN 0.416 nan 8.360 nan 0.000 0.486 191 K N 0.183 120.590 120.400 0.011 0.000 2.314 191 K HA -0.009 4.312 4.320 0.000 0.000 0.198 191 K C 1.621 178.217 176.600 -0.007 0.000 1.045 191 K CA 0.662 56.951 56.287 0.004 0.000 0.988 191 K CB 0.243 32.749 32.500 0.010 0.000 0.783 191 K HN 0.005 nan 8.250 nan 0.000 0.484 192 E N 0.203 120.396 120.200 -0.011 0.000 2.435 192 E HA -0.039 4.311 4.350 0.000 0.000 0.195 192 E C 1.363 177.928 176.600 -0.059 0.000 1.029 192 E CA 0.117 56.503 56.400 -0.023 0.000 0.865 192 E CB 0.319 30.010 29.700 -0.015 0.000 0.833 192 E HN 0.226 nan 8.360 nan 0.000 0.510 193 I N 0.821 121.351 120.570 -0.066 0.000 2.400 193 I HA -0.140 4.030 4.170 0.000 0.000 0.248 193 I C 2.147 178.168 176.117 -0.160 0.000 1.109 193 I CA 0.777 61.996 61.300 -0.135 0.000 1.425 193 I CB -0.587 37.357 38.000 -0.093 0.000 1.094 193 I HN 0.249 nan 8.210 nan 0.000 0.425 194 I N 0.351 120.870 120.570 -0.084 0.000 2.208 194 I HA -0.334 3.836 4.170 0.000 0.000 0.245 194 I C 2.830 178.902 176.117 -0.075 0.000 1.097 194 I CA 1.180 62.442 61.300 -0.063 0.000 1.363 194 I CB -0.295 37.691 38.000 -0.023 0.000 1.051 194 I HN 0.224 nan 8.210 nan 0.000 0.413 195 R N 0.880 121.346 120.500 -0.058 0.000 2.082 195 R HA -0.233 4.108 4.340 0.000 0.000 0.234 195 R C 2.261 178.475 176.300 -0.144 0.000 1.136 195 R CA 2.005 58.076 56.100 -0.048 0.000 0.935 195 R CB -0.380 29.915 30.300 -0.009 0.000 0.842 195 R HN 0.449 nan 8.270 nan 0.000 0.430 196 Q N -0.557 119.148 119.800 -0.158 0.000 2.197 196 Q HA -0.168 4.173 4.340 0.000 0.000 0.207 196 Q C 1.992 177.847 176.000 -0.242 0.000 0.984 196 Q CA 1.809 57.493 55.803 -0.199 0.000 0.869 196 Q CB -0.125 28.494 28.738 -0.199 0.000 0.906 196 Q HN 0.437 nan 8.270 nan 0.000 0.426 197 A N 0.976 123.646 122.820 -0.250 0.000 1.898 197 A HA 0.128 4.449 4.320 0.000 0.000 0.214 197 A C 2.076 179.532 177.584 -0.215 0.000 1.183 197 A CA 0.999 52.905 52.037 -0.218 0.000 0.622 197 A CB -0.370 18.536 19.000 -0.156 0.000 0.824 197 A HN 0.328 nan 8.150 nan 0.000 0.444 198 A N -0.739 121.959 122.820 -0.203 0.000 2.265 198 A HA 0.428 4.749 4.320 0.000 0.000 0.213 198 A C 1.331 178.607 177.584 -0.514 0.000 1.255 198 A CA 0.940 52.844 52.037 -0.222 0.000 0.862 198 A CB -0.336 18.625 19.000 -0.065 0.000 0.852 198 A HN 0.305 nan 8.150 nan 0.000 0.484 199 V N -1.803 117.820 119.914 -0.486 0.000 3.029 199 V HA -0.049 4.072 4.120 0.000 0.000 0.230 199 V C 2.295 178.168 176.094 -0.368 0.000 1.254 199 V CA 1.070 63.006 62.300 -0.606 0.000 1.276 199 V CB -0.186 31.358 31.823 -0.465 0.000 1.080 199 V HN 0.662 nan 8.190 nan 0.000 0.495 200 Q N 0.044 119.685 119.800 -0.265 0.000 2.079 200 Q HA -0.226 4.115 4.340 0.000 0.000 0.200 200 Q C 2.085 177.968 176.000 -0.195 0.000 0.974 200 Q CA 1.767 57.454 55.803 -0.193 0.000 0.840 200 Q CB 0.020 28.666 28.738 -0.153 0.000 0.898 200 Q HN 0.645 nan 8.270 nan 0.000 0.430 201 Q N -0.665 118.995 119.800 -0.233 0.000 2.364 201 Q HA -0.092 4.248 4.340 0.000 0.000 0.209 201 Q C 1.542 177.428 176.000 -0.190 0.000 0.977 201 Q CA 1.438 57.101 55.803 -0.233 0.000 0.885 201 Q CB 0.225 28.799 28.738 -0.273 0.000 0.941 201 Q HN 0.314 nan 8.270 nan 0.000 0.464 202 T N 0.072 114.507 114.554 -0.197 0.000 3.055 202 T HA -0.025 4.325 4.350 0.000 0.000 0.265 202 T C 1.161 175.800 174.700 -0.101 0.000 1.111 202 T CA 0.825 62.838 62.100 -0.144 0.000 1.118 202 T CB 0.143 68.928 68.868 -0.138 0.000 0.909 202 T HN 0.017 nan 8.240 nan 0.000 0.501 203 K N 0.790 121.127 120.400 -0.106 0.000 2.367 203 K HA 0.235 4.555 4.320 0.000 0.000 0.194 203 K C 1.833 178.400 176.600 -0.055 0.000 1.027 203 K CA 0.351 56.598 56.287 -0.067 0.000 1.075 203 K CB 0.352 32.813 32.500 -0.064 0.000 0.845 203 K HN 0.338 nan 8.250 nan 0.000 0.529 204 E N -0.466 119.691 120.200 -0.071 0.000 2.340 204 E HA 0.147 4.497 4.350 0.000 0.000 0.198 204 E C 0.191 176.765 176.600 -0.043 0.000 0.961 204 E CA -0.213 56.159 56.400 -0.046 0.000 0.905 204 E CB 0.281 29.953 29.700 -0.047 0.000 0.884 204 E HN 0.143 nan 8.360 nan 0.000 0.491 205 M N 1.935 121.483 119.600 -0.087 0.000 2.234 205 M HA -0.087 4.393 4.480 0.000 0.000 0.326 205 M C -0.298 175.964 176.300 -0.064 0.000 1.077 205 M CA 0.814 56.038 55.300 -0.126 0.000 1.052 205 M CB 0.456 32.900 32.600 -0.260 0.000 1.607 205 M HN -0.154 nan 8.290 nan 0.000 0.445 206 D N 4.540 124.927 120.400 -0.022 0.000 2.454 206 D HA 0.218 4.858 4.640 0.000 0.000 0.247 206 D C 0.335 176.745 176.300 0.182 0.000 1.129 206 D CA -0.251 53.801 54.000 0.087 0.000 0.877 206 D CB 0.748 41.626 40.800 0.129 0.000 1.082 206 D HN 0.629 nan 8.370 nan 0.000 0.537 207 L N 2.453 123.775 121.223 0.164 0.000 2.633 207 L HA -0.087 4.253 4.340 0.000 0.000 0.235 207 L C 2.124 179.308 176.870 0.523 0.000 1.163 207 L CA 0.608 55.626 54.840 0.297 0.000 0.859 207 L CB -0.327 41.884 42.059 0.252 0.000 0.973 207 L HN 0.305 nan 8.230 nan 0.000 0.451 208 S N -2.110 113.828 115.700 0.397 0.000 2.486 208 S HA 0.140 4.610 4.470 0.000 0.000 0.220 208 S C 0.649 175.467 174.600 0.363 0.000 1.011 208 S CA -0.320 58.086 58.200 0.344 0.000 0.921 208 S CB 0.187 63.521 63.200 0.223 0.000 0.785 208 S HN 0.056 nan 8.310 nan 0.000 0.517 209 V N 2.204 122.340 119.914 0.371 0.000 2.735 209 V HA 0.826 4.946 4.120 0.000 0.000 0.310 209 V C -0.492 175.693 176.094 0.152 0.000 1.061 209 V CA -0.554 61.910 62.300 0.272 0.000 0.913 209 V CB 1.722 33.682 31.823 0.229 0.000 1.005 209 V HN 0.488 nan 8.190 nan 0.000 0.428 210 V N 1.992 121.913 119.914 0.011 0.000 3.120 210 V HA 0.759 4.879 4.120 0.000 0.000 0.303 210 V C -1.116 174.871 176.094 -0.178 0.000 1.238 210 V CA -0.957 61.223 62.300 -0.199 0.000 1.008 210 V CB 2.496 34.063 31.823 -0.425 0.000 1.064 210 V HN 0.849 nan 8.190 nan 0.000 0.434 211 R N 2.198 122.582 120.500 -0.194 0.000 2.686 211 R HA 0.704 5.044 4.340 0.000 0.000 0.286 211 R C -1.236 174.916 176.300 -0.247 0.000 0.969 211 R CA -0.879 55.108 56.100 -0.188 0.000 0.898 211 R CB 2.416 32.628 30.300 -0.146 0.000 1.183 211 R HN 0.763 nan 8.270 nan 0.000 0.456 212 L N 3.251 124.292 121.223 -0.303 0.000 2.349 212 L HA 0.410 4.751 4.340 0.000 0.000 0.275 212 L C 0.110 176.596 176.870 -0.639 0.000 1.115 212 L CA -0.069 54.452 54.840 -0.530 0.000 0.820 212 L CB 0.963 42.620 42.059 -0.671 0.000 1.135 212 L HN 0.470 nan 8.230 nan 0.000 0.445 213 M N 3.332 122.521 119.600 -0.684 0.000 2.383 213 M HA 0.516 4.996 4.480 0.000 0.000 0.325 213 M C -1.652 174.252 176.300 -0.660 0.000 1.092 213 M CA -0.260 54.736 55.300 -0.505 0.000 0.961 213 M CB 1.495 33.943 32.600 -0.253 0.000 1.672 213 M HN 0.246 nan 8.290 nan 0.000 0.438 214 F N 2.177 122.057 119.950 -0.116 0.000 2.467 214 F HA 0.557 5.084 4.527 0.000 0.000 0.336 214 F C -0.322 175.427 175.800 -0.085 0.000 1.123 214 F CA -0.562 57.370 58.000 -0.112 0.000 0.964 214 F CB 2.274 41.227 39.000 -0.079 0.000 1.136 214 F HN 0.401 nan 8.300 nan 0.000 0.447 215 T N 2.742 117.348 114.554 0.086 0.000 2.881 215 T HA 0.735 5.085 4.350 0.000 0.000 0.291 215 T C -0.733 173.956 174.700 -0.018 0.000 0.990 215 T CA -0.677 61.399 62.100 -0.041 0.000 0.976 215 T CB 1.392 70.205 68.868 -0.092 0.000 0.970 215 T HN 0.689 nan 8.240 nan 0.000 0.438 216 A N 3.234 125.992 122.820 -0.104 0.000 2.330 216 A HA 0.884 5.205 4.320 0.000 0.000 0.327 216 A C -1.138 176.365 177.584 -0.134 0.000 1.155 216 A CA -0.616 51.423 52.037 0.004 0.000 0.803 216 A CB 0.526 19.549 19.000 0.037 0.000 1.208 216 A HN 0.667 nan 8.150 nan 0.000 0.477 217 F N 1.700 121.657 119.950 0.013 0.000 2.469 217 F HA 0.589 5.116 4.527 0.001 0.000 0.332 217 F C 0.264 176.184 175.800 0.199 0.000 1.103 217 F CA -0.657 57.403 58.000 0.100 0.000 0.979 217 F CB 1.414 40.494 39.000 0.134 0.000 1.137 217 F HN 0.389 nan 8.300 nan 0.000 0.463 218 L N 2.959 124.421 121.223 0.398 0.000 2.400 218 L HA 0.560 4.901 4.340 0.000 0.000 0.264 218 L C -2.283 174.860 176.870 0.454 0.000 1.061 218 L CA -2.156 52.932 54.840 0.414 0.000 0.799 218 L CB 0.939 43.127 42.059 0.214 0.000 1.240 218 L HN 0.306 nan 8.230 nan 0.000 0.461 219 P HA 0.053 nan 4.420 nan 0.000 0.271 219 P C -1.289 175.971 177.300 -0.067 0.000 1.244 219 P CA 0.043 63.030 63.100 -0.188 0.000 0.793 219 P CB 0.423 32.020 31.700 -0.172 0.000 0.984 220 D N -0.038 120.284 120.400 -0.129 0.000 2.219 220 D HA 0.059 4.700 4.640 0.000 0.000 0.191 220 D C -1.487 174.774 176.300 -0.065 0.000 1.272 220 D CA -0.196 53.775 54.000 -0.049 0.000 0.873 220 D CB 0.236 41.042 40.800 0.010 0.000 1.730 220 D HN 0.345 nan 8.370 nan 0.000 0.519 221 S N 2.501 118.172 115.700 -0.049 0.000 3.388 221 S HA -0.145 4.325 4.470 0.000 0.000 0.569 221 S C 0.958 175.518 174.600 -0.065 0.000 0.676 221 S CA 1.369 59.544 58.200 -0.043 0.000 1.373 221 S CB -1.039 62.147 63.200 -0.024 0.000 1.106 221 S HN 0.940 nan 8.310 nan 0.000 0.833 222 T N 1.211 115.727 114.554 -0.063 0.000 13.744 222 T HA -0.264 4.087 4.350 0.000 0.000 0.419 222 T C 1.284 175.917 174.700 -0.110 0.000 1.443 222 T CA 1.735 63.793 62.100 -0.070 0.000 2.349 222 T CB -1.528 67.305 68.868 -0.059 0.000 2.778 222 T HN 1.988 nan 8.240 nan 0.000 0.457 223 G N -0.099 108.598 108.800 -0.171 0.000 4.260 223 G HA2 0.364 4.324 3.960 0.000 0.000 0.164 223 G HA3 0.364 4.324 3.960 0.000 0.000 0.164 223 G C -0.009 174.574 174.900 -0.527 0.000 0.955 223 G CA 0.770 45.693 45.100 -0.296 0.000 0.797 223 G HN 0.796 nan 8.290 nan 0.000 0.516 224 S N 0.718 116.226 115.700 -0.320 0.000 2.560 224 S HA 0.373 4.843 4.470 0.000 0.000 0.284 224 S C -0.486 173.890 174.600 -0.373 0.000 1.327 224 S CA 0.186 58.231 58.200 -0.258 0.000 1.055 224 S CB 0.262 63.414 63.200 -0.080 0.000 0.868 224 S HN 0.192 nan 8.310 nan 0.000 0.506 225 F N 2.230 122.206 119.950 0.042 0.000 2.425 225 F HA 0.209 4.736 4.527 0.000 0.000 0.354 225 F C 1.832 177.700 175.800 0.113 0.000 1.162 225 F CA -0.639 57.413 58.000 0.087 0.000 1.250 225 F CB -0.292 38.761 39.000 0.089 0.000 1.579 225 F HN 0.735 nan 8.300 nan 0.000 0.589 226 T N -1.276 113.411 114.554 0.221 0.000 2.755 226 T HA 0.058 4.408 4.350 0.000 0.000 0.251 226 T C 1.288 176.216 174.700 0.380 0.000 1.044 226 T CA 0.193 62.433 62.100 0.233 0.000 1.154 226 T CB -0.001 68.947 68.868 0.134 0.000 0.866 226 T HN 0.067 nan 8.240 nan 0.000 0.416 227 R N 3.017 123.685 120.500 0.281 0.000 2.590 227 R HA 0.435 4.775 4.340 0.000 0.000 0.274 227 R C 0.308 176.719 176.300 0.186 0.000 1.061 227 R CA -0.356 55.877 56.100 0.221 0.000 1.081 227 R CB 0.198 30.572 30.300 0.123 0.000 0.984 227 R HN 0.775 nan 8.270 nan 0.000 0.448 228 R N 1.429 121.892 120.500 -0.061 0.000 2.711 228 R HA 0.539 4.879 4.340 0.000 0.000 0.284 228 R C -0.988 175.153 176.300 -0.265 0.000 0.968 228 R CA -0.992 54.812 56.100 -0.494 0.000 0.924 228 R CB 0.843 30.440 30.300 -1.172 0.000 1.162 228 R HN 0.170 nan 8.270 nan 0.000 0.465 229 L N 1.869 122.940 121.223 -0.253 0.000 2.350 229 L HA 0.212 4.552 4.340 0.000 0.000 0.275 229 L C 0.513 177.318 176.870 -0.108 0.000 1.099 229 L CA -0.207 54.571 54.840 -0.104 0.000 0.808 229 L CB 1.062 43.103 42.059 -0.031 0.000 1.149 229 L HN 0.672 nan 8.230 nan 0.000 0.442 230 E N 5.237 125.412 120.200 -0.041 0.000 3.025 230 E HA -0.090 4.260 4.350 0.000 0.000 0.248 230 E C -2.116 174.462 176.600 -0.037 0.000 0.938 230 E CA -0.577 55.801 56.400 -0.037 0.000 0.958 230 E CB 0.062 29.758 29.700 -0.007 0.000 0.898 230 E HN 0.271 nan 8.360 nan 0.000 0.537 231 P HA 0.018 nan 4.420 nan 0.000 0.271 231 P C -0.408 176.888 177.300 -0.007 0.000 1.216 231 P CA -0.128 62.951 63.100 -0.036 0.000 0.776 231 P CB 0.851 32.516 31.700 -0.059 0.000 0.881 232 V N 2.054 121.993 119.914 0.042 0.000 2.531 232 V HA 0.535 4.656 4.120 0.000 0.000 0.301 232 V C -0.018 176.118 176.094 0.069 0.000 1.034 232 V CA -1.116 61.213 62.300 0.048 0.000 0.865 232 V CB 1.447 33.306 31.823 0.059 0.000 0.995 232 V HN 0.410 nan 8.190 nan 0.000 0.424 233 V N 2.880 122.796 119.914 0.002 0.000 2.686 233 V HA 0.844 4.964 4.120 0.000 0.000 0.295 233 V C 0.781 176.881 176.094 0.010 0.000 1.057 233 V CA 0.484 62.761 62.300 -0.040 0.000 1.012 233 V CB 0.872 32.650 31.823 -0.075 0.000 1.006 233 V HN 1.349 nan 8.190 nan 0.000 0.477 234 S N 2.163 117.859 115.700 -0.005 0.000 2.521 234 S HA 0.447 4.917 4.470 0.000 0.000 0.278 234 S C -0.106 174.481 174.600 -0.022 0.000 1.140 234 S CA -0.645 57.578 58.200 0.038 0.000 1.028 234 S CB 0.561 63.815 63.200 0.089 0.000 1.203 234 S HN 0.820 nan 8.310 nan 0.000 0.491 235 D N 0.813 121.200 120.400 -0.022 0.000 2.433 235 D HA 0.584 5.224 4.640 0.000 0.000 0.255 235 D C 0.045 176.269 176.300 -0.126 0.000 1.226 235 D CA -0.126 53.841 54.000 -0.056 0.000 1.015 235 D CB 0.523 41.304 40.800 -0.031 0.000 1.091 235 D HN 0.787 nan 8.370 nan 0.000 0.527 236 A N 0.152 122.839 122.820 -0.223 0.000 2.316 236 A HA 0.344 4.664 4.320 0.000 0.000 0.284 236 A C 0.655 177.981 177.584 -0.430 0.000 1.115 236 A CA -0.287 51.492 52.037 -0.430 0.000 0.812 236 A CB 0.277 18.790 19.000 -0.813 0.000 1.064 236 A HN 0.385 nan 8.150 nan 0.000 0.489 237 I N 0.311 120.713 120.570 -0.281 0.000 3.645 237 I HA 0.080 4.250 4.170 0.000 0.000 0.300 237 I C -0.297 175.863 176.117 0.071 0.000 1.260 237 I CA -0.124 61.157 61.300 -0.031 0.000 1.365 237 I CB -1.217 36.874 38.000 0.153 0.000 1.077 237 I HN 0.597 nan 8.210 nan 0.000 0.439 238 Y N 1.780 122.157 120.300 0.128 0.000 2.627 238 Y HA -0.291 4.259 4.550 0.000 0.000 0.083 238 Y C 0.634 176.404 175.900 -0.216 0.000 1.774 238 Y CA -0.295 57.807 58.100 0.004 0.000 1.320 238 Y CB -0.787 37.670 38.460 -0.006 0.000 1.963 238 Y HN 0.173 nan 8.280 nan 0.000 0.275 239 D N 2.888 123.042 120.400 -0.410 0.000 2.487 239 D HA 0.049 4.689 4.640 0.000 0.000 0.243 239 D C 1.043 177.106 176.300 -0.394 0.000 1.154 239 D CA 0.677 54.067 54.000 -1.016 0.000 0.876 239 D CB 1.066 41.196 40.800 -1.117 0.000 1.161 239 D HN 0.422 nan 8.370 nan 0.000 0.478 240 S N 3.650 119.153 115.700 -0.330 0.000 2.515 240 S HA -0.065 4.406 4.470 0.000 0.000 0.231 240 S C 1.484 176.000 174.600 -0.141 0.000 0.987 240 S CA 0.246 58.353 58.200 -0.155 0.000 0.936 240 S CB 0.037 63.181 63.200 -0.093 0.000 0.766 240 S HN 0.350 nan 8.310 nan 0.000 0.528 241 K N 1.614 121.904 120.400 -0.184 0.000 2.418 241 K HA 0.357 4.678 4.320 0.000 0.000 0.195 241 K C 0.569 177.120 176.600 -0.081 0.000 1.035 241 K CA 0.348 56.568 56.287 -0.112 0.000 1.003 241 K CB -0.168 32.271 32.500 -0.101 0.000 0.793 241 K HN 0.518 nan 8.250 nan 0.000 0.494 242 A N 2.148 124.914 122.820 -0.090 0.000 2.354 242 A HA 0.280 4.601 4.320 0.000 0.000 0.281 242 A C -1.780 175.765 177.584 -0.065 0.000 1.174 242 A CA -1.214 50.793 52.037 -0.051 0.000 0.828 242 A CB 0.484 19.468 19.000 -0.027 0.000 1.099 242 A HN -0.063 nan 8.150 nan 0.000 0.516 243 P HA -0.241 nan 4.420 nan 0.000 0.218 243 P C 0.909 178.156 177.300 -0.089 0.000 1.154 243 P CA 2.014 65.063 63.100 -0.085 0.000 0.872 243 P CB 0.004 31.651 31.700 -0.088 0.000 0.790 244 N N -1.324 117.326 118.700 -0.083 0.000 2.383 244 N HA 0.111 4.852 4.740 0.000 0.000 0.192 244 N C 0.858 176.285 175.510 -0.137 0.000 1.141 244 N CA 0.742 53.731 53.050 -0.101 0.000 0.851 244 N CB -0.611 37.821 38.487 -0.092 0.000 0.976 244 N HN 0.079 nan 8.380 nan 0.000 0.465 245 A N -0.793 121.952 122.820 -0.124 0.000 2.551 245 A HA 0.282 4.602 4.320 0.000 0.000 0.252 245 A C 0.806 178.335 177.584 -0.092 0.000 1.199 245 A CA -0.097 51.850 52.037 -0.150 0.000 0.972 245 A CB -0.377 18.541 19.000 -0.137 0.000 1.153 245 A HN 0.331 nan 8.150 nan 0.000 0.559 246 S N 0.274 115.927 115.700 -0.078 0.000 2.592 246 S HA 0.033 4.503 4.470 0.000 0.000 0.256 246 S C 0.039 174.616 174.600 -0.039 0.000 1.369 246 S CA 0.120 58.289 58.200 -0.052 0.000 0.984 246 S CB 0.059 63.231 63.200 -0.047 0.000 0.919 246 S HN 0.465 nan 8.310 nan 0.000 0.576 247 N N 1.542 120.231 118.700 -0.018 0.000 2.678 247 N HA 0.275 5.016 4.740 0.000 0.000 0.231 247 N C -0.654 174.851 175.510 -0.008 0.000 1.038 247 N CA -0.438 52.607 53.050 -0.008 0.000 0.932 247 N CB 0.177 38.668 38.487 0.008 0.000 1.176 247 N HN 0.526 nan 8.380 nan 0.000 0.511 248 L N 2.172 123.382 121.223 -0.020 0.000 2.628 248 L HA -0.066 4.274 4.340 0.000 0.000 0.292 248 L C 0.500 177.365 176.870 -0.009 0.000 1.250 248 L CA 0.922 55.750 54.840 -0.021 0.000 0.892 248 L CB -0.136 41.902 42.059 -0.035 0.000 1.138 248 L HN 0.480 nan 8.230 nan 0.000 0.502 249 K N 3.685 124.083 120.400 -0.003 0.000 2.557 249 K HA 0.517 4.837 4.320 0.000 0.000 0.261 249 K C -1.515 175.088 176.600 0.005 0.000 0.932 249 K CA -0.717 55.571 56.287 0.002 0.000 0.829 249 K CB 1.781 34.288 32.500 0.011 0.000 1.358 249 K HN 0.507 nan 8.250 nan 0.000 0.430 250 I N 5.018 125.587 120.570 -0.002 0.000 2.337 250 I HA 0.110 4.280 4.170 0.000 0.000 0.285 250 I C 1.220 177.342 176.117 0.008 0.000 1.041 250 I CA -0.601 60.700 61.300 0.003 0.000 1.199 250 I CB 1.565 39.559 38.000 -0.011 0.000 1.370 250 I HN 0.486 nan 8.210 nan 0.000 0.470 251 V N 6.093 126.018 119.914 0.018 0.000 2.261 251 V HA -0.131 3.989 4.120 0.000 0.000 0.246 251 V C 0.994 177.096 176.094 0.012 0.000 1.047 251 V CA 1.663 63.971 62.300 0.012 0.000 1.015 251 V CB -0.609 31.221 31.823 0.012 0.000 0.642 251 V HN 0.885 nan 8.190 nan 0.000 0.446 252 R N -1.252 119.262 120.500 0.024 0.000 2.712 252 R HA 0.613 4.954 4.340 0.000 0.000 0.272 252 R C -1.773 174.557 176.300 0.050 0.000 1.032 252 R CA -0.760 55.357 56.100 0.028 0.000 0.874 252 R CB 1.486 31.799 30.300 0.021 0.000 1.256 252 R HN 0.160 nan 8.270 nan 0.000 0.468 253 M N 1.264 120.899 119.600 0.058 0.000 2.457 253 M HA 0.203 4.684 4.480 0.000 0.000 0.300 253 M C -0.036 176.307 176.300 0.071 0.000 1.141 253 M CA -0.821 54.530 55.300 0.085 0.000 0.901 253 M CB 2.091 34.761 32.600 0.115 0.000 1.687 253 M HN 0.844 nan 8.290 nan 0.000 0.449 254 D N 1.870 122.316 120.400 0.077 0.000 2.205 254 D HA -0.125 4.516 4.640 0.000 0.000 0.190 254 D C 0.013 176.322 176.300 0.014 0.000 1.002 254 D CA 1.930 55.946 54.000 0.027 0.000 0.848 254 D CB 0.547 41.342 40.800 -0.007 0.000 0.975 254 D HN 0.367 nan 8.370 nan 0.000 0.449 255 R N -1.758 118.771 120.500 0.049 0.000 2.771 255 R HA 0.353 4.693 4.340 0.000 0.000 0.274 255 R C 0.040 176.427 176.300 0.146 0.000 0.987 255 R CA -0.121 56.014 56.100 0.059 0.000 0.908 255 R CB 1.601 31.931 30.300 0.050 0.000 1.213 255 R HN 0.143 nan 8.270 nan 0.000 0.468 256 T N -2.326 112.265 114.554 0.062 0.000 3.228 256 T HA 0.611 4.961 4.350 0.000 0.000 0.278 256 T C 0.153 174.527 174.700 -0.544 0.000 1.014 256 T CA -0.328 61.806 62.100 0.057 0.000 0.904 256 T CB 0.351 69.234 68.868 0.025 0.000 1.110 256 T HN 0.629 nan 8.240 nan 0.000 0.541 257 A N -0.378 122.085 122.820 -0.595 0.000 2.610 257 A HA 0.982 5.302 4.320 0.000 0.000 0.291 257 A C -0.298 177.142 177.584 -0.240 0.000 1.086 257 A CA -0.437 51.065 52.037 -0.891 0.000 0.677 257 A CB 1.318 20.146 19.000 -0.286 0.000 1.278 257 A HN 0.923 nan 8.150 nan 0.000 0.414 258 G N -1.404 107.287 108.800 -0.182 0.000 2.495 258 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 258 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 258 G C -0.833 173.583 174.900 -0.807 0.000 1.397 258 G CA 0.157 45.190 45.100 -0.112 0.000 0.790 258 G HN 1.841 nan 8.290 nan 0.000 0.486 259 C N 0.909 119.854 119.300 -0.592 0.000 2.601 259 C HA 0.429 4.890 4.460 0.000 0.000 0.409 259 C C 2.497 177.463 174.990 -0.040 0.000 1.293 259 C CA 0.182 58.889 59.018 -0.518 0.000 2.101 259 C CB 0.024 27.652 27.740 -0.187 0.000 2.639 259 C HN 1.320 nan 8.230 nan 0.000 0.592 260 V N 3.808 123.693 119.914 -0.048 0.000 2.546 260 V HA -0.141 3.979 4.120 0.000 0.000 0.254 260 V C 1.947 178.039 176.094 -0.003 0.000 1.076 260 V CA 2.658 64.934 62.300 -0.039 0.000 1.087 260 V CB -1.853 29.923 31.823 -0.077 0.000 0.674 260 V HN 0.978 nan 8.190 nan 0.000 0.470 261 T N 0.572 115.132 114.554 0.011 0.000 2.822 261 T HA 0.203 4.553 4.350 0.000 0.000 0.270 261 T C 1.287 176.024 174.700 0.062 0.000 1.064 261 T CA 1.512 63.627 62.100 0.024 0.000 1.131 261 T CB -1.043 67.840 68.868 0.025 0.000 0.858 261 T HN 1.578 nan 8.240 nan 0.000 0.483 262 G N 0.099 108.969 108.800 0.118 0.000 2.750 262 G HA2 0.217 4.178 3.960 0.000 0.000 0.228 262 G HA3 0.217 4.178 3.960 0.000 0.000 0.228 262 G C 0.742 175.706 174.900 0.107 0.000 1.367 262 G CA -0.263 44.929 45.100 0.154 0.000 0.871 262 G HN 1.403 nan 8.290 nan 0.000 0.560 263 G N -1.259 107.607 108.800 0.110 0.000 2.143 263 G HA2 -0.106 3.854 3.960 0.000 0.000 0.248 263 G HA3 -0.106 3.854 3.960 0.000 0.000 0.248 263 G C 0.135 175.089 174.900 0.090 0.000 0.991 263 G CA 1.510 46.669 45.100 0.099 0.000 0.689 263 G HN 1.154 nan 8.290 nan 0.000 0.522 264 E N 0.224 120.481 120.200 0.095 0.000 2.216 264 E HA 0.437 4.787 4.350 0.000 0.000 0.279 264 E C 0.204 176.830 176.600 0.044 0.000 0.997 264 E CA -0.575 55.869 56.400 0.074 0.000 0.817 264 E CB 1.172 30.927 29.700 0.092 0.000 1.096 264 E HN 0.382 nan 8.360 nan 0.000 0.393 265 E N 3.292 123.499 120.200 0.012 0.000 2.344 265 E HA 0.182 4.532 4.350 0.000 0.000 0.270 265 E C -0.782 175.746 176.600 -0.120 0.000 1.021 265 E CA 0.016 56.395 56.400 -0.036 0.000 0.887 265 E CB 0.596 30.300 29.700 0.006 0.000 0.997 265 E HN 0.394 nan 8.360 nan 0.000 0.429 266 I N 4.168 124.554 120.570 -0.307 0.000 2.582 266 I HA 0.200 4.371 4.170 0.000 0.000 0.292 266 I C -1.246 174.752 176.117 -0.199 0.000 1.066 266 I CA -0.974 60.123 61.300 -0.340 0.000 1.053 266 I CB 1.424 39.121 38.000 -0.504 0.000 1.241 266 I HN 0.518 nan 8.210 nan 0.000 0.421 267 Y N 5.831 125.984 120.300 -0.244 0.000 2.320 267 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 267 Y C -0.224 175.638 175.900 -0.064 0.000 1.055 267 Y CA -0.849 57.164 58.100 -0.144 0.000 1.143 267 Y CB 1.419 39.829 38.460 -0.085 0.000 1.193 267 Y HN 0.282 nan 8.280 nan 0.000 0.477 268 L N 5.510 126.784 121.223 0.086 0.000 2.349 268 L HA 0.495 4.835 4.340 0.000 0.000 0.278 268 L C -1.346 175.557 176.870 0.056 0.000 0.996 268 L CA -0.668 54.236 54.840 0.106 0.000 0.825 268 L CB 1.114 43.286 42.059 0.189 0.000 1.243 268 L HN 0.496 nan 8.230 nan 0.000 0.412 269 L N 4.885 126.147 121.223 0.065 0.000 2.272 269 L HA 0.501 4.841 4.340 0.000 0.000 0.289 269 L C -0.135 176.775 176.870 0.067 0.000 1.032 269 L CA -0.592 54.286 54.840 0.064 0.000 0.810 269 L CB 1.214 43.304 42.059 0.052 0.000 1.205 269 L HN 0.700 nan 8.230 nan 0.000 0.422 270 C N -0.574 118.787 119.300 0.102 0.000 3.108 270 C HA 0.650 5.110 4.460 0.000 0.000 0.321 270 C C -0.214 174.903 174.990 0.212 0.000 1.357 270 C CA -1.059 58.021 59.018 0.103 0.000 1.562 270 C CB 1.783 29.553 27.740 0.050 0.000 2.003 270 C HN 0.613 nan 8.230 nan 0.000 0.460 271 D N 0.792 121.289 120.400 0.162 0.000 2.329 271 D HA 0.251 4.892 4.640 0.000 0.000 0.246 271 D C -0.122 176.290 176.300 0.186 0.000 1.111 271 D CA -0.005 54.138 54.000 0.237 0.000 0.941 271 D CB 0.712 41.580 40.800 0.113 0.000 1.169 271 D HN 0.672 nan 8.370 nan 0.000 0.441 272 K N 0.622 121.126 120.400 0.173 0.000 2.548 272 K HA 0.045 4.365 4.320 0.000 0.000 0.277 272 K C -0.460 176.019 176.600 -0.201 0.000 1.001 272 K CA 0.284 56.375 56.287 -0.326 0.000 1.102 272 K CB -0.001 32.330 32.500 -0.283 0.000 0.848 272 K HN 0.296 nan 8.250 nan 0.000 0.487 273 V N 0.735 120.495 119.914 -0.257 0.000 3.181 273 V HA 0.403 4.524 4.120 0.000 0.000 0.308 273 V C -1.496 174.500 176.094 -0.163 0.000 1.214 273 V CA -1.060 61.146 62.300 -0.156 0.000 1.053 273 V CB 2.007 33.767 31.823 -0.105 0.000 1.069 273 V HN 0.807 nan 8.190 nan 0.000 0.441 274 Q N 0.880 120.615 119.800 -0.109 0.000 2.347 274 Q HA 0.452 4.792 4.340 0.000 0.000 0.262 274 Q C 0.458 176.429 176.000 -0.049 0.000 0.980 274 Q CA -0.656 55.093 55.803 -0.089 0.000 0.867 274 Q CB 2.246 30.937 28.738 -0.077 0.000 1.242 274 Q HN 0.768 nan 8.270 nan 0.000 0.453 275 K N 1.526 121.903 120.400 -0.039 0.000 2.097 275 K HA -0.285 4.036 4.320 0.000 0.000 0.214 275 K C 1.162 177.777 176.600 0.025 0.000 1.052 275 K CA 2.162 58.457 56.287 0.013 0.000 0.932 275 K CB -0.015 32.489 32.500 0.007 0.000 0.716 275 K HN 0.711 nan 8.250 nan 0.000 0.455 276 D N 0.151 120.546 120.400 -0.009 0.000 2.269 276 D HA -0.138 4.502 4.640 0.000 0.000 0.208 276 D C 0.513 176.793 176.300 -0.033 0.000 0.963 276 D CA 0.953 54.942 54.000 -0.020 0.000 0.864 276 D CB -0.145 40.639 40.800 -0.027 0.000 0.936 276 D HN 0.129 nan 8.370 nan 0.000 0.505 277 D N -0.473 119.906 120.400 -0.036 0.000 3.068 277 D HA 0.338 4.978 4.640 0.000 0.000 0.327 277 D C -1.217 175.054 176.300 -0.049 0.000 1.361 277 D CA -0.508 53.461 54.000 -0.051 0.000 0.877 277 D CB -0.176 40.588 40.800 -0.059 0.000 1.088 277 D HN 0.005 nan 8.370 nan 0.000 0.489 278 I N 1.002 121.559 120.570 -0.021 0.000 2.827 278 I HA 0.403 4.573 4.170 0.000 0.000 0.298 278 I C -1.824 174.329 176.117 0.060 0.000 1.235 278 I CA -0.440 60.861 61.300 0.002 0.000 1.021 278 I CB 1.859 39.874 38.000 0.026 0.000 1.259 278 I HN 0.143 nan 8.210 nan 0.000 0.427 279 Q N 6.639 126.444 119.800 0.009 0.000 2.391 279 Q HA 0.628 4.968 4.340 0.000 0.000 0.279 279 Q C -1.772 174.186 176.000 -0.070 0.000 1.028 279 Q CA -0.917 54.898 55.803 0.020 0.000 0.836 279 Q CB 2.294 30.871 28.738 -0.269 0.000 1.414 279 Q HN 0.423 nan 8.270 nan 0.000 0.397 280 I N 1.610 122.173 120.570 -0.011 0.000 2.365 280 I HA 0.485 4.655 4.170 0.000 0.000 0.291 280 I C -0.117 175.924 176.117 -0.126 0.000 1.004 280 I CA -0.342 60.824 61.300 -0.224 0.000 1.311 280 I CB 0.957 38.599 38.000 -0.597 0.000 1.401 280 I HN 0.744 nan 8.210 nan 0.000 0.491 281 R N 5.814 126.242 120.500 -0.119 0.000 2.532 281 R HA 0.548 4.889 4.340 0.000 0.000 0.297 281 R C -1.878 174.552 176.300 0.217 0.000 0.984 281 R CA -0.454 55.756 56.100 0.182 0.000 0.884 281 R CB 1.432 31.755 30.300 0.038 0.000 1.182 281 R HN 0.279 nan 8.270 nan 0.000 0.442 282 F N 4.309 124.405 119.950 0.243 0.000 2.432 282 F HA 0.522 5.049 4.527 0.000 0.000 0.329 282 F C -0.180 175.782 175.800 0.271 0.000 1.076 282 F CA -0.390 57.750 58.000 0.234 0.000 1.018 282 F CB 1.264 40.434 39.000 0.283 0.000 1.201 282 F HN 0.498 nan 8.300 nan 0.000 0.489 283 Y N -1.135 119.435 120.300 0.449 0.000 2.656 283 Y HA 0.708 5.258 4.550 0.000 0.000 0.334 283 Y C -1.530 174.663 175.900 0.488 0.000 1.179 283 Y CA -1.403 56.912 58.100 0.358 0.000 1.050 283 Y CB 1.445 40.021 38.460 0.193 0.000 1.308 283 Y HN 0.659 nan 8.280 nan 0.000 0.456 284 E N 1.109 121.683 120.200 0.623 0.000 2.408 284 E HA 0.367 4.717 4.350 0.000 0.000 0.275 284 E C -1.785 175.018 176.600 0.338 0.000 0.935 284 E CA -0.956 55.683 56.400 0.398 0.000 0.775 284 E CB 2.064 32.036 29.700 0.453 0.000 1.277 284 E HN 0.747 nan 8.360 nan 0.000 0.455 285 E N 2.994 123.309 120.200 0.190 0.000 2.155 285 E HA 0.337 4.687 4.350 0.000 0.000 0.264 285 E C -0.669 175.990 176.600 0.099 0.000 0.886 285 E CA -0.535 55.953 56.400 0.147 0.000 0.752 285 E CB 1.992 31.758 29.700 0.110 0.000 1.133 285 E HN 0.362 nan 8.360 nan 0.000 0.414 286 E N 1.839 122.096 120.200 0.096 0.000 4.495 286 E HA 0.011 4.361 4.350 0.000 0.000 0.377 286 E C 0.512 177.139 176.600 0.045 0.000 1.395 286 E CA -0.368 56.069 56.400 0.062 0.000 2.229 286 E CB 0.217 29.949 29.700 0.055 0.000 1.608 286 E HN 0.668 nan 8.360 nan 0.000 0.797 287 E N 0.926 121.146 120.200 0.032 0.000 2.569 287 E HA -0.121 4.229 4.350 0.000 0.000 0.258 287 E C 0.639 177.256 176.600 0.027 0.000 1.390 287 E CA 0.145 56.560 56.400 0.025 0.000 1.049 287 E CB -0.100 29.610 29.700 0.018 0.000 1.009 287 E HN 0.526 nan 8.360 nan 0.000 0.580 288 N N -0.163 118.551 118.700 0.022 0.000 1.234 288 N HA -0.266 4.474 4.740 0.000 0.000 0.107 288 N C 0.042 175.568 175.510 0.026 0.000 0.305 288 N CA 3.300 56.363 53.050 0.022 0.000 0.848 288 N CB -0.854 37.643 38.487 0.017 0.000 0.648 288 N HN 0.770 nan 8.380 nan 0.000 1.384 289 G N -2.201 106.615 108.800 0.026 0.000 2.687 289 G HA2 0.622 4.583 3.960 0.000 0.000 0.301 289 G HA3 0.622 4.583 3.960 0.000 0.000 0.301 289 G C -0.869 174.052 174.900 0.035 0.000 1.416 289 G CA 0.062 45.180 45.100 0.030 0.000 1.005 289 G HN 0.898 nan 8.290 nan 0.000 0.509 290 G N -0.574 108.254 108.800 0.047 0.000 2.196 290 G HA2 0.485 4.446 3.960 0.000 0.000 0.215 290 G HA3 0.485 4.446 3.960 0.000 0.000 0.215 290 G C -1.441 173.514 174.900 0.093 0.000 1.640 290 G CA -0.426 44.709 45.100 0.059 0.000 0.946 290 G HN 1.182 nan 8.290 nan 0.000 0.710 291 V N 2.513 122.488 119.914 0.103 0.000 2.604 291 V HA 0.764 4.884 4.120 0.000 0.000 0.305 291 V C -0.174 176.036 176.094 0.193 0.000 1.043 291 V CA -0.799 61.598 62.300 0.162 0.000 0.888 291 V CB 2.025 33.922 31.823 0.124 0.000 0.995 291 V HN 0.884 nan 8.190 nan 0.000 0.429 292 W N 3.784 125.144 121.300 0.099 0.000 2.381 292 W HA 0.592 5.252 4.660 -0.000 0.000 0.329 292 W C -0.109 176.487 176.519 0.129 0.000 1.157 292 W CA -0.371 57.011 57.345 0.061 0.000 1.240 292 W CB 0.888 30.365 29.460 0.030 0.000 1.199 292 W HN 0.555 nan 8.180 nan 0.000 0.579 293 E N 2.939 122.468 120.200 -1.118 0.000 2.265 293 E HA 0.437 4.787 4.350 0.000 0.000 0.262 293 E C -0.626 175.097 176.600 -1.462 0.000 0.889 293 E CA -0.664 55.136 56.400 -0.999 0.000 0.789 293 E CB 1.509 30.883 29.700 -0.543 0.000 1.221 293 E HN 0.622 nan 8.360 nan 0.000 0.414 294 G N 3.204 111.302 108.800 -1.171 0.000 2.513 294 G HA2 0.646 4.607 3.960 0.000 0.000 0.317 294 G HA3 0.646 4.607 3.960 0.000 0.000 0.317 294 G C -0.972 173.981 174.900 0.089 0.000 1.277 294 G CA -0.422 44.272 45.100 -0.677 0.000 0.955 294 G HN 0.378 nan 8.290 nan 0.000 0.484 295 F N 0.762 120.704 119.950 -0.014 0.000 2.508 295 F HA 0.547 5.074 4.527 0.000 0.000 0.325 295 F C 1.076 176.946 175.800 0.116 0.000 1.090 295 F CA -1.235 56.814 58.000 0.082 0.000 0.945 295 F CB 2.470 41.457 39.000 -0.022 0.000 1.156 295 F HN 0.635 nan 8.300 nan 0.000 0.463 296 G N 0.932 109.964 108.800 0.387 0.000 2.483 296 G HA2 0.174 4.134 3.960 0.000 0.000 0.248 296 G HA3 0.174 4.134 3.960 0.000 0.000 0.248 296 G C -1.390 173.730 174.900 0.366 0.000 1.248 296 G CA -0.222 45.080 45.100 0.336 0.000 0.838 296 G HN 0.644 nan 8.290 nan 0.000 0.566 297 D N 0.620 121.282 120.400 0.437 0.000 2.274 297 D HA 0.590 5.231 4.640 0.000 0.000 0.239 297 D C -0.312 176.270 176.300 0.469 0.000 1.104 297 D CA -0.206 53.964 54.000 0.283 0.000 0.840 297 D CB 0.307 41.232 40.800 0.208 0.000 1.100 297 D HN 0.326 nan 8.370 nan 0.000 0.477 298 F N 0.109 120.142 119.950 0.139 0.000 2.799 298 F HA 0.520 5.047 4.527 0.000 0.000 0.316 298 F C -1.447 174.396 175.800 0.072 0.000 1.155 298 F CA -1.099 56.977 58.000 0.128 0.000 0.916 298 F CB 0.572 39.682 39.000 0.184 0.000 1.294 298 F HN 0.093 nan 8.300 nan 0.000 0.447 299 S N 1.966 117.799 115.700 0.222 0.000 2.621 299 S HA 0.517 4.987 4.470 0.000 0.000 0.302 299 S C -1.992 172.726 174.600 0.196 0.000 1.093 299 S CA -1.393 56.864 58.200 0.095 0.000 1.017 299 S CB 2.278 65.522 63.200 0.073 0.000 1.077 299 S HN 0.642 nan 8.310 nan 0.000 0.517 300 P HA -0.151 nan 4.420 nan 0.000 0.217 300 P C 1.009 178.376 177.300 0.112 0.000 1.148 300 P CA 1.524 64.697 63.100 0.121 0.000 0.834 300 P CB -0.418 31.311 31.700 0.048 0.000 0.783 301 T N -0.117 114.493 114.554 0.094 0.000 2.977 301 T HA -0.089 4.262 4.350 0.000 0.000 0.271 301 T C 1.079 175.835 174.700 0.094 0.000 1.105 301 T CA 1.228 63.375 62.100 0.078 0.000 1.116 301 T CB -0.582 68.324 68.868 0.064 0.000 0.878 301 T HN 0.250 nan 8.240 nan 0.000 0.509 302 D N 1.234 121.717 120.400 0.139 0.000 2.328 302 D HA 0.085 4.726 4.640 0.000 0.000 0.226 302 D C 0.099 176.429 176.300 0.049 0.000 1.066 302 D CA 0.203 54.270 54.000 0.111 0.000 0.861 302 D CB 0.259 41.174 40.800 0.191 0.000 0.912 302 D HN 0.261 nan 8.370 nan 0.000 0.521 303 V N 1.183 121.138 119.914 0.068 0.000 2.383 303 V HA 0.132 4.253 4.120 0.000 0.000 0.275 303 V C -0.132 175.994 176.094 0.053 0.000 1.036 303 V CA -0.794 61.520 62.300 0.023 0.000 0.889 303 V CB 1.223 33.059 31.823 0.022 0.000 0.985 303 V HN 0.039 nan 8.190 nan 0.000 0.459 304 H N 6.216 125.249 119.070 -0.062 0.000 2.594 304 H HA 0.406 4.962 4.556 0.000 0.000 0.304 304 H C 0.710 176.034 175.328 -0.006 0.000 1.068 304 H CA -0.444 55.583 56.048 -0.036 0.000 1.308 304 H CB 0.259 29.989 29.762 -0.052 0.000 1.409 304 H HN 0.550 nan 8.280 nan 0.000 0.460 305 R N 4.459 124.765 120.500 -0.323 0.000 3.301 305 R HA -0.303 4.037 4.340 0.000 0.000 0.249 305 R C -0.037 176.109 176.300 -0.257 0.000 0.964 305 R CA 1.109 57.062 56.100 -0.244 0.000 0.653 305 R CB -2.338 27.829 30.300 -0.223 0.000 1.043 305 R HN 1.053 nan 8.270 nan 0.000 0.454 306 Q N -2.820 116.811 119.800 -0.280 0.000 2.422 306 Q HA -0.257 4.083 4.340 0.000 0.000 0.245 306 Q C -0.021 175.630 176.000 -0.582 0.000 0.922 306 Q CA 1.791 57.333 55.803 -0.436 0.000 1.192 306 Q CB -1.319 27.064 28.738 -0.592 0.000 1.641 306 Q HN 0.513 nan 8.270 nan 0.000 0.552 307 F N -1.510 118.418 119.950 -0.037 0.000 2.856 307 F HA 0.561 5.089 4.527 0.000 0.000 0.338 307 F C 0.671 176.467 175.800 -0.007 0.000 1.100 307 F CA 0.241 58.229 58.000 -0.020 0.000 1.150 307 F CB 1.271 40.263 39.000 -0.014 0.000 1.101 307 F HN 0.144 nan 8.300 nan 0.000 0.548 308 A N 0.495 123.396 122.820 0.135 0.000 2.572 308 A HA 0.842 5.162 4.320 0.000 0.000 0.295 308 A C -1.365 176.196 177.584 -0.039 0.000 1.072 308 A CA -0.445 51.624 52.037 0.053 0.000 0.691 308 A CB 1.473 20.509 19.000 0.060 0.000 1.291 308 A HN 0.074 nan 8.150 nan 0.000 0.404 309 I N 1.309 121.816 120.570 -0.106 0.000 2.571 309 I HA 0.370 4.540 4.170 0.000 0.000 0.289 309 I C -1.101 174.908 176.117 -0.179 0.000 1.115 309 I CA -0.861 60.333 61.300 -0.176 0.000 1.045 309 I CB 2.269 40.102 38.000 -0.278 0.000 1.238 309 I HN 0.316 nan 8.210 nan 0.000 0.424 310 V N 7.124 126.914 119.914 -0.206 0.000 2.328 310 V HA 0.466 4.586 4.120 0.000 0.000 0.278 310 V C -0.419 175.694 176.094 0.032 0.000 1.021 310 V CA -0.378 61.808 62.300 -0.190 0.000 0.838 310 V CB 0.674 32.355 31.823 -0.237 0.000 0.999 310 V HN 0.575 nan 8.190 nan 0.000 0.447 311 F N 3.074 123.031 119.950 0.012 0.000 2.706 311 F HA 0.853 5.380 4.527 0.000 0.000 0.328 311 F C -0.668 175.245 175.800 0.189 0.000 1.123 311 F CA -1.651 56.433 58.000 0.140 0.000 0.978 311 F CB 1.745 40.805 39.000 0.099 0.000 1.404 311 F HN 0.129 nan 8.300 nan 0.000 0.497 312 K N 1.054 121.766 120.400 0.520 0.000 2.292 312 K HA 0.437 4.758 4.320 0.000 0.000 0.257 312 K C -0.727 176.142 176.600 0.448 0.000 0.940 312 K CA -0.913 55.562 56.287 0.313 0.000 0.811 312 K CB 2.013 34.644 32.500 0.219 0.000 1.120 312 K HN 0.877 nan 8.250 nan 0.000 0.428 313 T N 0.592 115.312 114.554 0.277 0.000 2.903 313 T HA 0.165 4.516 4.350 0.000 0.000 0.314 313 T C -1.967 172.767 174.700 0.057 0.000 1.078 313 T CA -1.028 61.140 62.100 0.113 0.000 1.114 313 T CB 0.391 69.270 68.868 0.018 0.000 0.987 313 T HN 0.316 nan 8.240 nan 0.000 0.548 314 P HA 0.324 nan 4.420 nan 0.000 0.283 314 P C -0.694 176.689 177.300 0.139 0.000 1.278 314 P CA -0.994 62.127 63.100 0.034 0.000 0.834 314 P CB 0.980 32.666 31.700 -0.023 0.000 1.150 315 K N 0.936 121.408 120.400 0.119 0.000 2.382 315 K HA 0.044 4.364 4.320 0.000 0.000 0.275 315 K C -0.467 176.161 176.600 0.046 0.000 1.009 315 K CA -0.253 56.076 56.287 0.070 0.000 0.970 315 K CB -0.029 32.492 32.500 0.034 0.000 0.934 315 K HN 0.360 nan 8.250 nan 0.000 0.479 316 Y N 3.607 123.643 120.300 -0.439 0.000 2.314 316 Y HA 0.005 4.555 4.550 0.000 0.000 0.334 316 Y C 1.489 176.950 175.900 -0.731 0.000 1.266 316 Y CA -0.201 57.348 58.100 -0.919 0.000 1.391 316 Y CB 1.063 38.749 38.460 -1.290 0.000 1.306 316 Y HN 0.818 nan 8.280 nan 0.000 0.558 317 K N 1.166 120.106 120.400 -2.435 0.000 2.049 317 K HA -0.245 4.076 4.320 0.000 0.000 0.219 317 K C -0.456 175.569 176.600 -0.958 0.000 1.056 317 K CA 2.389 57.584 56.287 -1.822 0.000 0.946 317 K CB -0.509 30.680 32.500 -2.184 0.000 0.723 317 K HN 0.855 nan 8.250 nan 0.000 0.453 318 D N 0.072 119.916 120.400 -0.927 0.000 2.421 318 D HA 0.042 4.682 4.640 0.000 0.000 0.254 318 D C 0.542 176.740 176.300 -0.169 0.000 1.238 318 D CA -0.483 53.288 54.000 -0.381 0.000 0.919 318 D CB 1.423 42.061 40.800 -0.271 0.000 1.152 318 D HN 0.047 nan 8.370 nan 0.000 0.552 319 V N 0.411 120.244 119.914 -0.136 0.000 3.546 319 V HA 0.013 4.133 4.120 0.000 0.000 0.272 319 V C 0.584 176.657 176.094 -0.036 0.000 1.228 319 V CA 0.733 62.996 62.300 -0.063 0.000 1.184 319 V CB -1.431 30.357 31.823 -0.058 0.000 0.886 319 V HN 0.466 nan 8.190 nan 0.000 0.508 320 N N -0.328 118.347 118.700 -0.041 0.000 2.236 320 N HA 0.291 5.031 4.740 0.000 0.000 0.196 320 N C 0.485 175.989 175.510 -0.008 0.000 1.114 320 N CA -0.410 52.625 53.050 -0.025 0.000 0.859 320 N CB 0.470 38.936 38.487 -0.035 0.000 0.982 320 N HN 0.462 nan 8.380 nan 0.000 0.493 321 I N 1.525 122.097 120.570 0.004 0.000 2.872 321 I HA -0.123 4.047 4.170 0.000 0.000 0.291 321 I C 1.575 177.705 176.117 0.021 0.000 1.216 321 I CA 0.897 62.209 61.300 0.020 0.000 1.424 321 I CB 1.006 39.036 38.000 0.049 0.000 1.351 321 I HN 0.099 nan 8.210 nan 0.000 0.592 322 T N 3.179 117.745 114.554 0.020 0.000 3.001 322 T HA 0.322 4.672 4.350 0.000 0.000 0.251 322 T C 0.624 175.341 174.700 0.028 0.000 1.040 322 T CA -0.072 62.042 62.100 0.023 0.000 0.985 322 T CB -0.058 68.819 68.868 0.015 0.000 1.011 322 T HN 0.507 nan 8.240 nan 0.000 0.509 323 K N 2.381 122.796 120.400 0.026 0.000 2.318 323 K HA 0.492 4.812 4.320 0.000 0.000 0.249 323 K C -2.906 173.712 176.600 0.029 0.000 0.942 323 K CA -2.649 53.654 56.287 0.027 0.000 0.808 323 K CB 1.889 34.399 32.500 0.017 0.000 1.189 323 K HN 0.042 nan 8.250 nan 0.000 0.428 324 P HA -0.025 nan 4.420 nan 0.000 0.265 324 P C -1.308 175.992 177.300 0.000 0.000 1.193 324 P CA -0.051 63.077 63.100 0.046 0.000 0.765 324 P CB 0.718 32.452 31.700 0.057 0.000 0.823 325 A N 3.001 125.788 122.820 -0.055 0.000 2.319 325 A HA 0.533 4.853 4.320 0.000 0.000 0.310 325 A C 0.181 177.727 177.584 -0.064 0.000 1.152 325 A CA -0.557 51.416 52.037 -0.107 0.000 0.783 325 A CB 0.744 19.576 19.000 -0.281 0.000 1.184 325 A HN 0.519 nan 8.150 nan 0.000 0.474 326 S N 1.685 117.395 115.700 0.016 0.000 2.489 326 S HA 0.643 5.113 4.470 0.000 0.000 0.277 326 S C 0.318 175.011 174.600 0.154 0.000 1.230 326 S CA -0.169 58.094 58.200 0.105 0.000 1.053 326 S CB 0.790 64.070 63.200 0.132 0.000 0.955 326 S HN 1.654 nan 8.310 nan 0.000 0.488 327 V N -0.531 119.573 119.914 0.316 0.000 3.181 327 V HA 0.797 4.917 4.120 0.000 0.000 0.314 327 V C -1.119 175.331 176.094 0.594 0.000 1.173 327 V CA -1.190 61.330 62.300 0.368 0.000 1.052 327 V CB 0.934 33.130 31.823 0.622 0.000 1.123 327 V HN 0.704 nan 8.190 nan 0.000 0.454 328 F N -0.055 119.860 119.950 -0.060 0.000 2.520 328 F HA 0.814 5.341 4.527 0.001 0.000 0.322 328 F C -0.046 175.601 175.800 -0.254 0.000 1.103 328 F CA -1.524 56.349 58.000 -0.211 0.000 0.926 328 F CB 1.950 40.681 39.000 -0.447 0.000 1.154 328 F HN 0.358 nan 8.300 nan 0.000 0.453 329 V N 3.268 123.143 119.914 -0.065 0.000 2.547 329 V HA 0.665 4.785 4.120 0.000 0.000 0.299 329 V C -0.642 175.365 176.094 -0.145 0.000 1.040 329 V CA -0.690 61.413 62.300 -0.329 0.000 0.913 329 V CB 1.701 33.158 31.823 -0.609 0.000 0.992 329 V HN 0.803 nan 8.190 nan 0.000 0.449 330 Q N 3.047 122.778 119.800 -0.115 0.000 2.418 330 Q HA 0.743 5.083 4.340 0.000 0.000 0.282 330 Q C -1.939 174.002 176.000 -0.099 0.000 1.044 330 Q CA -0.993 54.796 55.803 -0.024 0.000 0.813 330 Q CB 2.341 31.170 28.738 0.153 0.000 1.428 330 Q HN 0.474 nan 8.270 nan 0.000 0.402 331 L N 1.720 122.892 121.223 -0.084 0.000 2.307 331 L HA 0.644 4.984 4.340 0.000 0.000 0.282 331 L C -0.802 176.013 176.870 -0.091 0.000 1.051 331 L CA 0.092 54.870 54.840 -0.104 0.000 0.804 331 L CB 1.422 43.432 42.059 -0.081 0.000 1.197 331 L HN 0.828 nan 8.230 nan 0.000 0.431 332 R N 3.218 123.646 120.500 -0.120 0.000 2.698 332 R HA 0.530 4.870 4.340 0.000 0.000 0.275 332 R C -1.151 175.073 176.300 -0.127 0.000 1.001 332 R CA -0.834 55.190 56.100 -0.125 0.000 0.896 332 R CB 1.309 31.511 30.300 -0.163 0.000 1.218 332 R HN 0.665 nan 8.270 nan 0.000 0.462 333 R N 3.138 123.571 120.500 -0.112 0.000 2.202 333 R HA 0.188 4.528 4.340 0.000 0.000 0.334 333 R C 0.292 176.523 176.300 -0.114 0.000 1.036 333 R CA -0.234 55.803 56.100 -0.105 0.000 0.878 333 R CB 0.873 31.114 30.300 -0.098 0.000 1.067 333 R HN 0.706 nan 8.270 nan 0.000 0.457 334 K N 1.166 121.497 120.400 -0.116 0.000 2.160 334 K HA -0.201 4.120 4.320 0.000 0.000 0.206 334 K C 1.741 178.287 176.600 -0.090 0.000 1.047 334 K CA 2.150 58.369 56.287 -0.114 0.000 0.930 334 K CB 0.087 32.524 32.500 -0.105 0.000 0.720 334 K HN 0.689 nan 8.250 nan 0.000 0.450 335 S N 1.978 117.628 115.700 -0.084 0.000 2.331 335 S HA -0.136 4.334 4.470 0.000 0.000 0.208 335 S C 1.483 176.037 174.600 -0.077 0.000 1.032 335 S CA 1.301 59.456 58.200 -0.076 0.000 0.991 335 S CB -0.600 62.552 63.200 -0.079 0.000 0.980 335 S HN 0.340 nan 8.310 nan 0.000 0.433 336 D N 2.015 122.360 120.400 -0.092 0.000 2.323 336 D HA 0.129 4.769 4.640 0.000 0.000 0.239 336 D C 0.778 177.031 176.300 -0.078 0.000 1.129 336 D CA -0.103 53.843 54.000 -0.090 0.000 0.865 336 D CB -1.075 39.648 40.800 -0.128 0.000 0.913 336 D HN 0.540 nan 8.370 nan 0.000 0.517 337 L N -1.014 120.160 121.223 -0.081 0.000 3.991 337 L HA -0.231 4.110 4.340 0.000 0.000 0.437 337 L C 0.104 176.927 176.870 -0.079 0.000 1.138 337 L CA 0.724 55.514 54.840 -0.083 0.000 0.964 337 L CB -1.319 40.699 42.059 -0.068 0.000 1.867 337 L HN 0.199 nan 8.230 nan 0.000 1.028 338 E N 0.954 121.106 120.200 -0.080 0.000 2.383 338 E HA 0.319 4.669 4.350 0.000 0.000 0.264 338 E C 0.801 177.360 176.600 -0.068 0.000 1.050 338 E CA 0.686 57.046 56.400 -0.067 0.000 0.896 338 E CB 1.179 30.835 29.700 -0.072 0.000 0.982 338 E HN 0.361 nan 8.360 nan 0.000 0.424 339 T N -1.496 113.028 114.554 -0.051 0.000 2.804 339 T HA 0.690 5.040 4.350 0.000 0.000 0.272 339 T C 0.263 174.948 174.700 -0.025 0.000 0.986 339 T CA -0.675 61.398 62.100 -0.044 0.000 0.999 339 T CB 1.313 70.160 68.868 -0.034 0.000 1.307 339 T HN 0.383 nan 8.240 nan 0.000 0.586 340 S N -0.975 114.717 115.700 -0.013 0.000 2.810 340 S HA 0.602 5.073 4.470 0.000 0.000 0.315 340 S C -0.694 173.914 174.600 0.014 0.000 1.138 340 S CA -0.963 57.234 58.200 -0.006 0.000 0.889 340 S CB 1.042 64.230 63.200 -0.019 0.000 1.236 340 S HN 0.722 nan 8.310 nan 0.000 0.548 341 E N 3.104 123.308 120.200 0.007 0.000 2.417 341 E HA 0.230 4.581 4.350 0.000 0.000 0.261 341 E C -2.113 174.486 176.600 -0.002 0.000 1.000 341 E CA -1.428 54.977 56.400 0.008 0.000 0.919 341 E CB 0.282 29.978 29.700 -0.007 0.000 0.955 341 E HN 0.420 nan 8.360 nan 0.000 0.455 342 P HA 0.118 nan 4.420 nan 0.000 0.271 342 P C -0.500 176.675 177.300 -0.208 0.000 1.216 342 P CA -0.027 63.067 63.100 -0.010 0.000 0.771 342 P CB 0.879 32.676 31.700 0.161 0.000 0.864 343 K N 4.084 124.348 120.400 -0.225 0.000 2.274 343 K HA 0.391 4.711 4.320 0.000 0.000 0.262 343 K C -2.437 173.965 176.600 -0.330 0.000 0.961 343 K CA -2.512 53.622 56.287 -0.254 0.000 0.833 343 K CB 1.294 33.730 32.500 -0.106 0.000 1.102 343 K HN 0.190 nan 8.250 nan 0.000 0.436 344 P HA -0.053 nan 4.420 nan 0.000 0.262 344 P C -1.153 176.195 177.300 0.080 0.000 1.455 344 P CA 0.197 63.140 63.100 -0.261 0.000 1.217 344 P CB -0.277 31.294 31.700 -0.216 0.000 1.625 345 F N 3.692 123.678 119.950 0.061 0.000 2.385 345 F HA 0.441 4.969 4.527 0.000 0.000 0.336 345 F C -0.217 175.635 175.800 0.087 0.000 1.100 345 F CA -0.752 57.289 58.000 0.068 0.000 1.116 345 F CB 0.761 39.824 39.000 0.104 0.000 1.166 345 F HN 0.022 nan 8.300 nan 0.000 0.511 346 L N 7.337 128.244 121.223 -0.526 0.000 2.325 346 L HA 0.461 4.802 4.340 0.000 0.000 0.281 346 L C -1.677 174.986 176.870 -0.345 0.000 1.004 346 L CA -0.542 54.139 54.840 -0.266 0.000 0.823 346 L CB 0.795 42.771 42.059 -0.138 0.000 1.236 346 L HN 0.637 nan 8.230 nan 0.000 0.415 347 Y N 4.122 124.337 120.300 -0.142 0.000 2.352 347 Y HA 0.503 5.054 4.550 0.000 0.000 0.326 347 Y C -0.511 175.310 175.900 -0.131 0.000 1.166 347 Y CA -0.132 57.846 58.100 -0.204 0.000 1.182 347 Y CB 1.479 39.736 38.460 -0.339 0.000 1.216 347 Y HN 0.543 nan 8.280 nan 0.000 0.474 348 Y N 0.780 121.129 120.300 0.082 0.000 2.562 348 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 348 Y C -3.144 172.778 175.900 0.037 0.000 1.045 348 Y CA -3.613 54.497 58.100 0.017 0.000 1.028 348 Y CB 0.585 39.037 38.460 -0.014 0.000 1.297 348 Y HN 0.272 nan 8.280 nan 0.000 0.463 349 P HA 0.043 nan 4.420 nan 0.000 0.272 349 P C -0.543 176.836 177.300 0.131 0.000 1.254 349 P CA -0.019 63.137 63.100 0.094 0.000 0.795 349 P CB 1.234 32.981 31.700 0.078 0.000 1.022 350 E N 0.000 120.244 120.200 0.074 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 56.446 56.400 0.076 0.000 0.976 350 E CB 0.000 29.725 29.700 0.041 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440