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 3lx5_1_A DATA FIRST_RESID 2 DATA SEQUENCE TEIALIGNPN SGKTSLFNLI TGHNQRVGNW PGVTVERKSG LVKKNKDLEI DATA SEQUENCE QDLPGIYSMS PYSPEEKVAR DYLLSQRADS ILNVVDATNL ERNLYLTTQL DATA SEQUENCE IETGIPVTIA LNMIDVLDGQ GKKINVDKLS YHLGVPVVAT SALKQTGVDQ DATA SEQUENCE VVKKAAHTTT XXXXXLAFPI YDDRLEAAIS QILEVLGNSV PQRSARFYAI DATA SEQUENCE KLFEQDSLVE AELDLSQFQR KEIEDIIRIT EEIFTEDAES IVINERYAFI DATA SEQUENCE ERVCQMAESH TEDF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.033 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.880 68.868 0.021 0.000 0.612 3 E N 3.621 123.848 120.200 0.045 0.000 2.109 3 E HA 0.594 4.944 4.350 -0.000 0.000 0.278 3 E C -0.853 175.795 176.600 0.079 0.000 0.954 3 E CA -0.613 55.830 56.400 0.070 0.000 0.779 3 E CB 0.600 30.356 29.700 0.094 0.000 1.093 3 E HN 0.517 nan 8.360 nan 0.000 0.401 4 I N 3.730 124.344 120.570 0.074 0.000 2.378 4 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 4 I C -0.340 175.819 176.117 0.069 0.000 0.992 4 I CA -0.807 60.532 61.300 0.065 0.000 1.154 4 I CB 1.826 39.850 38.000 0.040 0.000 1.315 4 I HN 0.533 nan 8.210 nan 0.000 0.448 5 A N 7.623 130.491 122.820 0.079 0.000 2.271 5 A HA 0.677 4.997 4.320 -0.000 0.000 0.317 5 A C -0.527 177.055 177.584 -0.004 0.000 1.245 5 A CA -0.526 51.527 52.037 0.027 0.000 0.857 5 A CB 0.552 19.657 19.000 0.175 0.000 1.175 5 A HN 0.726 nan 8.150 nan 0.000 0.512 6 L N 4.245 125.439 121.223 -0.048 0.000 2.407 6 L HA 0.257 4.597 4.340 -0.000 0.000 0.282 6 L C -0.576 176.253 176.870 -0.069 0.000 1.110 6 L CA 0.075 54.891 54.840 -0.040 0.000 0.863 6 L CB -0.040 42.002 42.059 -0.029 0.000 1.207 6 L HN 0.478 nan 8.230 nan 0.000 0.454 7 I N 2.851 123.400 120.570 -0.035 0.000 2.498 7 I HA 0.812 4.982 4.170 -0.000 0.000 0.290 7 I C 0.407 176.509 176.117 -0.026 0.000 1.032 7 I CA -0.348 60.932 61.300 -0.033 0.000 1.073 7 I CB 1.526 39.524 38.000 -0.003 0.000 1.251 7 I HN 0.632 nan 8.210 nan 0.000 0.426 8 G N 4.718 113.492 108.800 -0.044 0.000 2.325 8 G HA2 0.140 4.100 3.960 -0.000 0.000 0.297 8 G HA3 0.140 4.100 3.960 -0.000 0.000 0.297 8 G C -1.339 173.504 174.900 -0.096 0.000 1.448 8 G CA -1.020 44.057 45.100 -0.039 0.000 0.838 8 G HN 0.584 nan 8.290 nan 0.000 0.579 9 N N 1.340 119.983 118.700 -0.096 0.000 2.374 9 N HA 0.305 5.045 4.740 -0.000 0.000 0.241 9 N C -2.400 172.942 175.510 -0.279 0.000 1.262 9 N CA -0.731 52.168 53.050 -0.251 0.000 0.880 9 N CB 0.749 39.169 38.487 -0.112 0.000 1.105 9 N HN 0.207 nan 8.380 nan 0.000 0.438 10 P HA -0.039 nan 4.420 nan 0.000 0.268 10 P C -0.045 177.172 177.300 -0.138 0.000 1.208 10 P CA 0.359 63.300 63.100 -0.266 0.000 0.777 10 P CB 0.329 31.872 31.700 -0.262 0.000 0.875 11 N N 0.200 118.829 118.700 -0.118 0.000 2.780 11 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 11 N C 0.218 175.703 175.510 -0.041 0.000 1.102 11 N CA 1.184 54.189 53.050 -0.075 0.000 0.697 11 N CB -1.729 36.752 38.487 -0.011 0.000 1.028 11 N HN 0.376 nan 8.380 nan 0.000 0.554 12 S N -2.142 113.525 115.700 -0.055 0.000 2.523 12 S HA 0.490 4.960 4.470 -0.000 0.000 0.217 12 S C 1.365 175.950 174.600 -0.025 0.000 0.996 12 S CA 0.781 58.965 58.200 -0.026 0.000 0.921 12 S CB 0.830 64.016 63.200 -0.024 0.000 0.829 12 S HN 1.330 nan 8.310 nan 0.000 0.495 13 G N 1.822 110.597 108.800 -0.042 0.000 2.135 13 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.183 13 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.183 13 G C 0.623 175.506 174.900 -0.028 0.000 1.004 13 G CA 0.218 45.298 45.100 -0.033 0.000 0.677 13 G HN 0.458 nan 8.290 nan 0.000 0.512 14 K N -0.301 120.071 120.400 -0.046 0.000 1.991 14 K HA -0.100 4.220 4.320 -0.000 0.000 0.212 14 K C 2.552 179.148 176.600 -0.006 0.000 1.049 14 K CA 2.034 58.299 56.287 -0.037 0.000 0.932 14 K CB -0.399 32.055 32.500 -0.076 0.000 0.717 14 K HN 0.330 nan 8.250 nan 0.000 0.441 15 T N 1.013 115.539 114.554 -0.046 0.000 2.788 15 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 15 T C 2.119 176.860 174.700 0.070 0.000 1.044 15 T CA 1.434 63.530 62.100 -0.006 0.000 1.139 15 T CB -0.187 68.631 68.868 -0.084 0.000 0.867 15 T HN 0.154 nan 8.240 nan 0.000 0.454 16 S N 1.735 117.446 115.700 0.019 0.000 2.359 16 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 16 S C 2.039 176.663 174.600 0.040 0.000 1.035 16 S CA 1.058 59.272 58.200 0.024 0.000 1.018 16 S CB -0.530 62.669 63.200 -0.001 0.000 0.876 16 S HN 0.381 nan 8.310 nan 0.000 0.448 17 L N -0.015 121.231 121.223 0.040 0.000 2.056 17 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 17 L C 2.231 179.127 176.870 0.045 0.000 1.078 17 L CA 1.246 56.105 54.840 0.031 0.000 0.749 17 L CB -0.644 41.430 42.059 0.024 0.000 0.901 17 L HN 0.215 nan 8.230 nan 0.000 0.433 18 F N 1.556 121.465 119.950 -0.069 0.000 2.087 18 F HA -0.311 4.215 4.527 -0.001 0.000 0.299 18 F C 2.393 178.142 175.800 -0.086 0.000 1.100 18 F CA 1.878 59.821 58.000 -0.095 0.000 1.226 18 F CB -0.265 38.666 39.000 -0.114 0.000 0.983 18 F HN 0.134 nan 8.300 nan 0.000 0.479 19 N N 0.571 119.329 118.700 0.097 0.000 2.142 19 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 19 N C 2.036 177.513 175.510 -0.055 0.000 1.023 19 N CA 1.509 54.583 53.050 0.041 0.000 0.852 19 N CB -0.612 37.939 38.487 0.107 0.000 0.998 19 N HN 0.359 nan 8.380 nan 0.000 0.424 20 L N 0.429 121.625 121.223 -0.044 0.000 2.083 20 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 20 L C 2.001 178.812 176.870 -0.098 0.000 1.083 20 L CA 0.851 55.659 54.840 -0.052 0.000 0.752 20 L CB -0.269 41.772 42.059 -0.030 0.000 0.899 20 L HN 0.107 nan 8.230 nan 0.000 0.433 21 I N -0.709 119.766 120.570 -0.159 0.000 2.353 21 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 21 I C 2.355 178.319 176.117 -0.255 0.000 1.119 21 I CA 1.712 62.897 61.300 -0.191 0.000 1.417 21 I CB -0.206 37.675 38.000 -0.198 0.000 1.078 21 I HN 0.374 nan 8.210 nan 0.000 0.421 22 T N -3.510 110.809 114.554 -0.392 0.000 2.990 22 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 22 T C 1.586 176.216 174.700 -0.118 0.000 1.041 22 T CA 0.450 62.304 62.100 -0.410 0.000 1.010 22 T CB 0.809 69.064 68.868 -1.022 0.000 1.003 22 T HN 0.414 nan 8.240 nan 0.000 0.499 23 G N 1.312 110.068 108.800 -0.074 0.000 2.184 23 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 23 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 23 G C 0.072 175.038 174.900 0.110 0.000 0.975 23 G CA 0.339 45.452 45.100 0.022 0.000 0.642 23 G HN 0.770 nan 8.290 nan 0.000 0.536 24 H N -0.541 118.482 119.070 -0.078 0.000 2.639 24 H HA 0.355 4.911 4.556 -0.001 0.000 0.373 24 H C 0.436 175.794 175.328 0.050 0.000 1.372 24 H CA 0.432 56.493 56.048 0.022 0.000 1.448 24 H CB 0.712 30.560 29.762 0.144 0.000 1.544 24 H HN 0.144 nan 8.280 nan 0.000 0.615 25 N N 1.065 119.873 118.700 0.179 0.000 2.679 25 N HA -0.006 4.734 4.740 -0.000 0.000 0.302 25 N C -0.901 174.679 175.510 0.115 0.000 1.941 25 N CA -0.317 52.801 53.050 0.114 0.000 0.875 25 N CB 0.303 38.822 38.487 0.054 0.000 1.278 25 N HN 0.385 nan 8.380 nan 0.000 0.490 26 Q N 0.371 120.277 119.800 0.177 0.000 2.492 26 Q HA 0.147 4.487 4.340 -0.000 0.000 0.238 26 Q C 0.118 176.138 176.000 0.033 0.000 1.045 26 Q CA 0.164 56.029 55.803 0.103 0.000 0.934 26 Q CB 0.777 29.566 28.738 0.086 0.000 1.276 26 Q HN 0.337 nan 8.270 nan 0.000 0.521 27 R N 0.332 120.825 120.500 -0.012 0.000 2.458 27 R HA 0.188 4.528 4.340 -0.000 0.000 0.303 27 R C -0.588 175.655 176.300 -0.095 0.000 1.013 27 R CA -0.000 56.075 56.100 -0.041 0.000 1.026 27 R CB 0.188 30.461 30.300 -0.046 0.000 0.948 27 R HN 0.206 nan 8.270 nan 0.000 0.417 28 V N 2.247 122.106 119.914 -0.093 0.000 2.540 28 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 28 V C 0.414 176.393 176.094 -0.192 0.000 1.035 28 V CA -0.635 61.583 62.300 -0.136 0.000 0.873 28 V CB 2.078 33.864 31.823 -0.063 0.000 0.992 28 V HN 0.983 nan 8.190 nan 0.000 0.428 29 G N 2.182 110.772 108.800 -0.349 0.000 2.692 29 G HA2 0.408 4.368 3.960 -0.000 0.000 0.291 29 G HA3 0.408 4.368 3.960 -0.000 0.000 0.291 29 G C -0.343 174.370 174.900 -0.312 0.000 1.423 29 G CA -0.655 44.194 45.100 -0.418 0.000 0.843 29 G HN 0.651 nan 8.290 nan 0.000 0.486 30 N N -0.713 118.009 118.700 0.036 0.000 2.410 30 N HA 0.169 4.909 4.740 -0.000 0.000 0.231 30 N C -0.390 175.278 175.510 0.264 0.000 1.172 30 N CA -0.519 52.608 53.050 0.129 0.000 0.849 30 N CB -0.373 38.216 38.487 0.171 0.000 1.116 30 N HN 0.657 nan 8.380 nan 0.000 0.485 31 W N -0.901 120.410 121.300 0.019 0.000 3.107 31 W HA 0.687 5.347 4.660 0.000 0.000 0.331 31 W C -3.052 173.484 176.519 0.027 0.000 1.204 31 W CA -2.179 55.182 57.345 0.026 0.000 1.184 31 W CB 0.329 29.803 29.460 0.024 0.000 1.421 31 W HN -0.246 nan 8.180 nan 0.000 0.544 32 P HA 0.369 nan 4.420 nan 0.000 0.281 32 P C 0.470 177.824 177.300 0.090 0.000 1.252 32 P CA 0.782 63.918 63.100 0.061 0.000 0.778 32 P CB 1.233 33.044 31.700 0.185 0.000 0.895 33 G N 1.545 110.307 108.800 -0.064 0.000 2.181 33 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.152 33 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.152 33 G C 0.456 175.318 174.900 -0.064 0.000 1.026 33 G CA -0.137 44.966 45.100 0.005 0.000 0.699 33 G HN 0.340 nan 8.290 nan 0.000 0.497 34 V N 0.301 120.036 119.914 -0.298 0.000 2.273 34 V HA 0.065 4.185 4.120 -0.000 0.000 0.242 34 V C 1.965 177.961 176.094 -0.163 0.000 1.035 34 V CA 2.327 64.418 62.300 -0.348 0.000 1.013 34 V CB -0.409 31.029 31.823 -0.641 0.000 0.652 34 V HN 0.487 nan 8.190 nan 0.000 0.452 35 T N 1.078 115.529 114.554 -0.171 0.000 2.851 35 T HA 0.317 4.667 4.350 -0.000 0.000 0.298 35 T C 0.640 175.281 174.700 -0.098 0.000 0.977 35 T CA 0.463 62.479 62.100 -0.140 0.000 1.126 35 T CB 1.544 70.303 68.868 -0.180 0.000 0.916 35 T HN 0.308 nan 8.240 nan 0.000 0.529 36 V N -0.234 119.636 119.914 -0.073 0.000 3.502 36 V HA 0.420 4.540 4.120 -0.000 0.000 0.288 36 V C 0.233 176.298 176.094 -0.048 0.000 1.461 36 V CA -0.198 62.077 62.300 -0.042 0.000 1.029 36 V CB -0.409 31.409 31.823 -0.008 0.000 0.843 36 V HN 0.930 nan 8.190 nan 0.000 0.438 37 E N 0.433 120.589 120.200 -0.074 0.000 2.449 37 E HA 0.464 4.814 4.350 -0.000 0.000 0.278 37 E C -0.871 175.654 176.600 -0.126 0.000 0.992 37 E CA -1.160 55.195 56.400 -0.075 0.000 0.807 37 E CB 1.741 31.412 29.700 -0.048 0.000 1.350 37 E HN 0.161 nan 8.360 nan 0.000 0.462 38 R N 0.829 121.255 120.500 -0.124 0.000 2.537 38 R HA 0.161 4.501 4.340 -0.000 0.000 0.280 38 R C -0.945 175.249 176.300 -0.177 0.000 1.058 38 R CA -0.150 55.839 56.100 -0.185 0.000 1.057 38 R CB 0.604 30.811 30.300 -0.154 0.000 0.973 38 R HN 0.435 nan 8.270 nan 0.000 0.438 39 K N 2.185 122.418 120.400 -0.278 0.000 2.426 39 K HA 0.225 4.545 4.320 -0.000 0.000 0.254 39 K C -1.294 175.187 176.600 -0.197 0.000 0.936 39 K CA -0.582 55.561 56.287 -0.240 0.000 0.801 39 K CB 1.752 34.018 32.500 -0.391 0.000 1.139 39 K HN 0.636 nan 8.250 nan 0.000 0.424 40 S N 1.633 117.351 115.700 0.029 0.000 2.646 40 S HA 0.900 5.370 4.470 -0.000 0.000 0.276 40 S C 0.081 174.858 174.600 0.294 0.000 1.222 40 S CA -0.339 57.948 58.200 0.145 0.000 1.014 40 S CB 1.504 64.763 63.200 0.098 0.000 0.991 40 S HN 0.777 nan 8.310 nan 0.000 0.533 41 G N 0.829 109.744 108.800 0.192 0.000 2.732 41 G HA2 0.490 4.450 3.960 -0.000 0.000 0.296 41 G HA3 0.490 4.450 3.960 -0.000 0.000 0.296 41 G C -1.272 173.563 174.900 -0.107 0.000 1.448 41 G CA -1.042 44.014 45.100 -0.073 0.000 0.911 41 G HN 0.791 nan 8.290 nan 0.000 0.528 42 L N 1.168 122.355 121.223 -0.061 0.000 2.397 42 L HA 0.279 4.619 4.340 -0.000 0.000 0.271 42 L C 0.609 177.401 176.870 -0.129 0.000 1.148 42 L CA -0.833 53.970 54.840 -0.061 0.000 0.825 42 L CB 1.344 43.394 42.059 -0.014 0.000 1.117 42 L HN 0.199 nan 8.230 nan 0.000 0.456 43 V N 4.208 124.057 119.914 -0.107 0.000 2.485 43 V HA -0.036 4.084 4.120 -0.000 0.000 0.287 43 V C 1.266 177.311 176.094 -0.082 0.000 1.022 43 V CA 0.077 62.307 62.300 -0.116 0.000 1.067 43 V CB 0.676 32.451 31.823 -0.081 0.000 0.967 43 V HN 0.750 nan 8.190 nan 0.000 0.479 44 K N 3.504 123.851 120.400 -0.089 0.000 2.063 44 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 44 K C 1.684 178.258 176.600 -0.043 0.000 1.048 44 K CA 1.534 57.787 56.287 -0.057 0.000 0.928 44 K CB -0.053 32.415 32.500 -0.054 0.000 0.713 44 K HN 0.537 nan 8.250 nan 0.000 0.442 45 K N 0.109 120.482 120.400 -0.046 0.000 2.459 45 K HA 0.003 4.323 4.320 -0.000 0.000 0.193 45 K C 0.279 176.859 176.600 -0.032 0.000 1.030 45 K CA 0.233 56.498 56.287 -0.035 0.000 1.026 45 K CB 0.131 32.610 32.500 -0.035 0.000 0.809 45 K HN 0.021 nan 8.250 nan 0.000 0.504 46 N N 0.830 119.509 118.700 -0.035 0.000 2.701 46 N HA 0.057 4.797 4.740 -0.000 0.000 0.258 46 N C -0.046 175.448 175.510 -0.027 0.000 1.262 46 N CA -0.110 52.922 53.050 -0.029 0.000 0.780 46 N CB 0.805 39.276 38.487 -0.028 0.000 1.380 46 N HN -0.271 nan 8.380 nan 0.000 0.548 47 K N 0.563 120.950 120.400 -0.021 0.000 2.360 47 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 47 K C 0.210 176.804 176.600 -0.010 0.000 1.046 47 K CA 0.658 56.935 56.287 -0.016 0.000 0.945 47 K CB 0.262 32.755 32.500 -0.011 0.000 0.750 47 K HN 0.499 nan 8.250 nan 0.000 0.464 48 D N 0.620 121.014 120.400 -0.010 0.000 2.371 48 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 48 D C 0.328 176.627 176.300 -0.001 0.000 0.986 48 D CA 0.477 54.475 54.000 -0.004 0.000 0.899 48 D CB 0.111 40.908 40.800 -0.005 0.000 0.902 48 D HN 0.166 nan 8.370 nan 0.000 0.530 49 L N 0.743 121.962 121.223 -0.007 0.000 2.307 49 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 49 L C 0.269 177.136 176.870 -0.006 0.000 1.023 49 L CA -0.609 54.229 54.840 -0.004 0.000 0.810 49 L CB 2.140 44.192 42.059 -0.011 0.000 1.231 49 L HN -0.268 nan 8.230 nan 0.000 0.423 50 E N 3.768 123.975 120.200 0.012 0.000 2.129 50 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 50 E C -1.271 175.351 176.600 0.036 0.000 0.900 50 E CA -0.588 55.824 56.400 0.021 0.000 0.755 50 E CB 2.000 31.724 29.700 0.041 0.000 1.117 50 E HN 0.540 nan 8.360 nan 0.000 0.410 51 I N 3.135 123.723 120.570 0.030 0.000 2.488 51 I HA 0.197 4.367 4.170 -0.000 0.000 0.299 51 I C -0.875 175.348 176.117 0.176 0.000 0.984 51 I CA -0.530 60.814 61.300 0.073 0.000 1.250 51 I CB 1.030 39.044 38.000 0.024 0.000 1.389 51 I HN 0.471 nan 8.210 nan 0.000 0.488 52 Q N 5.476 125.329 119.800 0.089 0.000 2.325 52 Q HA 0.308 4.648 4.340 -0.000 0.000 0.270 52 Q C -1.427 174.462 176.000 -0.186 0.000 1.020 52 Q CA -0.705 55.058 55.803 -0.067 0.000 0.785 52 Q CB 1.806 30.390 28.738 -0.256 0.000 1.259 52 Q HN 0.531 nan 8.270 nan 0.000 0.452 53 D N 2.601 122.734 120.400 -0.445 0.000 2.264 53 D HA 0.496 5.136 4.640 -0.000 0.000 0.250 53 D C -0.943 175.104 176.300 -0.423 0.000 1.113 53 D CA -0.091 53.581 54.000 -0.547 0.000 0.871 53 D CB 0.702 40.839 40.800 -1.106 0.000 1.167 53 D HN 0.370 nan 8.370 nan 0.000 0.447 54 L N 4.100 125.131 121.223 -0.320 0.000 2.371 54 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 54 L C -2.196 174.554 176.870 -0.201 0.000 1.006 54 L CA -2.277 52.401 54.840 -0.270 0.000 0.818 54 L CB 2.463 44.352 42.059 -0.284 0.000 1.354 54 L HN 0.305 nan 8.230 nan 0.000 0.415 55 P HA 0.037 nan 4.420 nan 0.000 0.267 55 P C -0.175 177.045 177.300 -0.133 0.000 1.200 55 P CA -0.136 62.886 63.100 -0.131 0.000 0.772 55 P CB 0.420 32.067 31.700 -0.087 0.000 0.855 56 G N 2.413 111.120 108.800 -0.155 0.000 2.554 56 G HA2 0.438 4.398 3.960 -0.000 0.000 0.238 56 G HA3 0.438 4.398 3.960 -0.000 0.000 0.238 56 G C -0.235 174.542 174.900 -0.205 0.000 1.259 56 G CA -0.367 44.615 45.100 -0.197 0.000 0.843 56 G HN 0.608 nan 8.290 nan 0.000 0.582 57 I N -1.596 118.842 120.570 -0.219 0.000 2.686 57 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 57 I C -0.546 175.476 176.117 -0.159 0.000 1.114 57 I CA -1.289 59.926 61.300 -0.143 0.000 1.038 57 I CB 2.046 40.032 38.000 -0.022 0.000 1.238 57 I HN 0.445 nan 8.210 nan 0.000 0.420 58 Y N 2.826 123.184 120.300 0.096 0.000 2.503 58 Y HA 0.215 4.765 4.550 0.000 0.000 0.278 58 Y C 1.345 177.344 175.900 0.166 0.000 1.111 58 Y CA 0.777 58.945 58.100 0.114 0.000 1.270 58 Y CB 0.333 38.852 38.460 0.098 0.000 1.063 58 Y HN 0.865 nan 8.280 nan 0.000 0.548 59 S N -2.227 113.657 115.700 0.307 0.000 2.661 59 S HA 0.251 4.721 4.470 -0.000 0.000 0.268 59 S C -0.127 174.598 174.600 0.208 0.000 1.162 59 S CA -0.880 57.507 58.200 0.311 0.000 0.817 59 S CB 0.576 64.009 63.200 0.389 0.000 1.141 59 S HN -0.080 nan 8.310 nan 0.000 0.477 60 M N 1.298 121.027 119.600 0.214 0.000 2.563 60 M HA 0.286 4.766 4.480 -0.000 0.000 0.231 60 M C 0.211 176.602 176.300 0.152 0.000 1.136 60 M CA 0.321 55.730 55.300 0.182 0.000 1.026 60 M CB -0.807 31.974 32.600 0.301 0.000 1.597 60 M HN 0.610 nan 8.290 nan 0.000 0.495 61 S N 1.372 117.133 115.700 0.103 0.000 2.062 61 S HA 0.368 4.838 4.470 -0.000 0.000 0.163 61 S C -2.347 172.125 174.600 -0.214 0.000 1.612 61 S CA -0.905 57.278 58.200 -0.029 0.000 1.251 61 S CB 0.901 64.097 63.200 -0.005 0.000 1.174 61 S HN 0.175 nan 8.310 nan 0.000 0.428 62 P HA 0.424 nan 4.420 nan 0.000 0.280 62 P C -0.626 176.464 177.300 -0.350 0.000 1.272 62 P CA -0.595 62.432 63.100 -0.121 0.000 0.819 62 P CB 0.697 32.417 31.700 0.034 0.000 1.122 63 Y N -1.164 119.191 120.300 0.093 0.000 2.682 63 Y HA 0.289 4.840 4.550 0.001 0.000 0.251 63 Y C 0.773 176.714 175.900 0.068 0.000 1.172 63 Y CA -0.045 58.096 58.100 0.069 0.000 1.186 63 Y CB 0.460 38.954 38.460 0.056 0.000 1.216 63 Y HN 0.321 nan 8.280 nan 0.000 0.540 64 S N -2.466 113.326 115.700 0.153 0.000 2.588 64 S HA 0.458 4.928 4.470 -0.000 0.000 0.275 64 S C -2.602 172.039 174.600 0.068 0.000 1.130 64 S CA -1.513 56.756 58.200 0.115 0.000 0.855 64 S CB 2.345 65.622 63.200 0.129 0.000 1.116 64 S HN -0.239 nan 8.310 nan 0.000 0.472 65 P HA -0.038 nan 4.420 nan 0.000 0.218 65 P C 0.853 178.171 177.300 0.031 0.000 1.148 65 P CA 1.265 64.388 63.100 0.038 0.000 0.822 65 P CB 0.080 31.801 31.700 0.036 0.000 0.784 66 E N -0.210 120.011 120.200 0.035 0.000 2.047 66 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 66 E C 1.958 178.562 176.600 0.007 0.000 0.987 66 E CA 1.086 57.495 56.400 0.016 0.000 0.799 66 E CB -0.794 28.917 29.700 0.017 0.000 0.752 66 E HN 0.382 nan 8.360 nan 0.000 0.449 67 E N 0.216 120.431 120.200 0.026 0.000 2.118 67 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 67 E C 2.282 178.893 176.600 0.018 0.000 0.992 67 E CA 1.673 58.086 56.400 0.022 0.000 0.804 67 E CB -0.184 29.555 29.700 0.064 0.000 0.741 67 E HN 0.283 nan 8.360 nan 0.000 0.458 68 K N 0.920 121.333 120.400 0.022 0.000 2.147 68 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 68 K C 2.120 178.735 176.600 0.026 0.000 1.049 68 K CA 1.404 57.703 56.287 0.020 0.000 0.936 68 K CB -1.184 31.327 32.500 0.019 0.000 0.722 68 K HN 0.002 nan 8.250 nan 0.000 0.446 69 V N 0.939 120.865 119.914 0.020 0.000 2.287 69 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 69 V C 2.922 179.043 176.094 0.044 0.000 1.053 69 V CA 2.138 64.453 62.300 0.024 0.000 1.027 69 V CB -0.877 30.944 31.823 -0.003 0.000 0.646 69 V HN 0.694 nan 8.190 nan 0.000 0.447 70 A N -0.296 122.534 122.820 0.017 0.000 1.898 70 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 70 A C 2.421 180.051 177.584 0.076 0.000 1.181 70 A CA 1.853 53.907 52.037 0.028 0.000 0.620 70 A CB -0.538 18.448 19.000 -0.024 0.000 0.819 70 A HN 0.478 nan 8.150 nan 0.000 0.442 71 R N -0.250 120.272 120.500 0.038 0.000 2.070 71 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 71 R C 1.452 177.762 176.300 0.017 0.000 1.137 71 R CA 1.925 58.033 56.100 0.014 0.000 0.945 71 R CB -0.386 29.924 30.300 0.016 0.000 0.845 71 R HN 0.431 nan 8.270 nan 0.000 0.430 72 D N -0.423 120.003 120.400 0.042 0.000 2.123 72 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 72 D C 1.600 177.918 176.300 0.031 0.000 0.992 72 D CA 1.209 55.232 54.000 0.037 0.000 0.833 72 D CB -0.485 40.342 40.800 0.045 0.000 0.954 72 D HN 0.339 nan 8.370 nan 0.000 0.455 73 Y N 1.374 121.656 120.300 -0.030 0.000 2.128 73 Y HA -0.185 4.367 4.550 0.003 0.000 0.284 73 Y C 2.195 178.069 175.900 -0.043 0.000 1.154 73 Y CA 1.383 59.464 58.100 -0.032 0.000 1.149 73 Y CB -0.460 37.977 38.460 -0.038 0.000 0.976 73 Y HN -0.093 nan 8.280 nan 0.000 0.505 74 L N -0.214 120.984 121.223 -0.042 0.000 2.017 74 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 74 L C 2.176 178.906 176.870 -0.233 0.000 1.073 74 L CA 1.375 56.120 54.840 -0.158 0.000 0.745 74 L CB -0.502 41.508 42.059 -0.081 0.000 0.894 74 L HN 0.292 nan 8.230 nan 0.000 0.432 75 L N -0.662 120.461 121.223 -0.167 0.000 2.599 75 L HA -0.011 4.329 4.340 -0.000 0.000 0.230 75 L C 2.355 179.186 176.870 -0.065 0.000 1.141 75 L CA 0.386 55.165 54.840 -0.101 0.000 0.877 75 L CB -0.379 41.670 42.059 -0.016 0.000 1.009 75 L HN 0.309 nan 8.230 nan 0.000 0.447 76 S N -1.283 114.330 115.700 -0.145 0.000 2.561 76 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 76 S C 1.035 175.549 174.600 -0.144 0.000 0.977 76 S CA -0.076 58.045 58.200 -0.132 0.000 0.926 76 S CB 0.026 63.131 63.200 -0.159 0.000 0.769 76 S HN 0.497 nan 8.310 nan 0.000 0.533 77 Q N -0.449 119.248 119.800 -0.172 0.000 2.460 77 Q HA -0.215 4.125 4.340 -0.000 0.000 0.248 77 Q C 0.875 176.785 176.000 -0.149 0.000 0.847 77 Q CA 1.216 56.941 55.803 -0.131 0.000 1.214 77 Q CB -1.995 26.709 28.738 -0.058 0.000 1.523 77 Q HN 0.723 nan 8.270 nan 0.000 0.602 78 R N 0.119 120.470 120.500 -0.248 0.000 2.119 78 R HA 0.200 4.540 4.340 -0.000 0.000 0.222 78 R C 1.076 177.304 176.300 -0.120 0.000 1.088 78 R CA 0.944 56.932 56.100 -0.187 0.000 0.984 78 R CB 0.151 30.300 30.300 -0.251 0.000 0.884 78 R HN 0.293 nan 8.270 nan 0.000 0.447 79 A N 1.377 124.094 122.820 -0.172 0.000 2.440 79 A HA 0.034 4.354 4.320 -0.000 0.000 0.251 79 A C 0.050 177.634 177.584 0.000 0.000 1.089 79 A CA -0.231 51.807 52.037 0.001 0.000 0.779 79 A CB 0.370 19.409 19.000 0.065 0.000 1.022 79 A HN 0.135 nan 8.150 nan 0.000 0.492 80 D N 0.140 120.557 120.400 0.030 0.000 2.338 80 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 80 D C 0.338 176.649 176.300 0.019 0.000 0.997 80 D CA 1.201 55.212 54.000 0.017 0.000 0.880 80 D CB 0.497 41.310 40.800 0.021 0.000 0.980 80 D HN 0.457 nan 8.370 nan 0.000 0.509 81 S N 0.127 115.848 115.700 0.034 0.000 2.548 81 S HA 0.497 4.967 4.470 -0.000 0.000 0.276 81 S C -1.107 173.520 174.600 0.044 0.000 1.129 81 S CA -0.717 57.501 58.200 0.030 0.000 0.931 81 S CB 1.074 64.291 63.200 0.029 0.000 1.068 81 S HN -0.049 nan 8.310 nan 0.000 0.480 82 I N 4.329 124.918 120.570 0.031 0.000 2.304 82 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 82 I C -0.677 175.456 176.117 0.025 0.000 1.018 82 I CA -0.744 60.577 61.300 0.036 0.000 1.260 82 I CB 1.391 39.405 38.000 0.024 0.000 1.390 82 I HN 0.464 nan 8.210 nan 0.000 0.475 83 L N 8.363 129.602 121.223 0.026 0.000 2.288 83 L HA 0.277 4.617 4.340 -0.000 0.000 0.283 83 L C 0.146 177.026 176.870 0.016 0.000 1.072 83 L CA 0.118 54.971 54.840 0.020 0.000 0.862 83 L CB 0.092 42.163 42.059 0.021 0.000 1.245 83 L HN 0.525 nan 8.230 nan 0.000 0.432 84 N N 4.030 122.742 118.700 0.019 0.000 2.415 84 N HA 0.185 4.925 4.740 -0.000 0.000 0.246 84 N C -1.020 174.502 175.510 0.020 0.000 1.078 84 N CA -0.511 52.552 53.050 0.020 0.000 0.942 84 N CB 0.836 39.342 38.487 0.031 0.000 1.140 84 N HN 0.376 nan 8.380 nan 0.000 0.501 85 V N 4.350 124.270 119.914 0.011 0.000 2.432 85 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 85 V C 0.182 176.286 176.094 0.017 0.000 1.046 85 V CA -0.463 61.843 62.300 0.010 0.000 0.945 85 V CB 1.170 32.991 31.823 -0.004 0.000 0.992 85 V HN 0.360 nan 8.190 nan 0.000 0.471 86 V N 3.983 123.914 119.914 0.028 0.000 2.487 86 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 86 V C -0.219 175.898 176.094 0.038 0.000 1.028 86 V CA -0.742 61.583 62.300 0.041 0.000 0.860 86 V CB 2.093 33.948 31.823 0.054 0.000 0.991 86 V HN 0.916 nan 8.190 nan 0.000 0.427 87 D N 4.079 124.505 120.400 0.043 0.000 2.344 87 D HA 0.279 4.919 4.640 -0.000 0.000 0.253 87 D C 1.075 177.402 176.300 0.045 0.000 1.255 87 D CA 0.318 54.343 54.000 0.040 0.000 0.894 87 D CB 1.734 42.562 40.800 0.046 0.000 1.067 87 D HN 0.620 nan 8.370 nan 0.000 0.492 88 A N 3.114 125.957 122.820 0.039 0.000 2.076 88 A HA -0.160 4.159 4.320 -0.000 0.000 0.220 88 A C 1.961 179.568 177.584 0.039 0.000 1.160 88 A CA 1.944 54.004 52.037 0.040 0.000 0.653 88 A CB -0.635 18.386 19.000 0.034 0.000 0.801 88 A HN 0.660 nan 8.150 nan 0.000 0.455 89 T N -3.853 110.723 114.554 0.037 0.000 3.100 89 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 89 T C 0.559 175.282 174.700 0.039 0.000 1.118 89 T CA 0.580 62.701 62.100 0.035 0.000 1.058 89 T CB -0.170 68.716 68.868 0.031 0.000 0.953 89 T HN 0.333 nan 8.240 nan 0.000 0.515 90 N N 0.707 119.435 118.700 0.047 0.000 2.610 90 N HA 0.240 4.980 4.740 -0.000 0.000 0.307 90 N C 0.528 176.077 175.510 0.065 0.000 1.813 90 N CA -0.160 52.922 53.050 0.054 0.000 0.901 90 N CB 1.297 39.822 38.487 0.064 0.000 1.354 90 N HN 0.161 nan 8.380 nan 0.000 0.491 91 L N 1.320 122.578 121.223 0.057 0.000 1.989 91 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 91 L C 2.287 179.208 176.870 0.084 0.000 1.071 91 L CA 2.071 56.951 54.840 0.066 0.000 0.749 91 L CB -0.247 41.843 42.059 0.051 0.000 0.890 91 L HN 0.315 nan 8.230 nan 0.000 0.431 92 E N -0.623 119.619 120.200 0.071 0.000 2.058 92 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 92 E C 2.453 179.137 176.600 0.141 0.000 0.997 92 E CA 1.517 57.971 56.400 0.090 0.000 0.801 92 E CB -0.209 29.519 29.700 0.047 0.000 0.746 92 E HN 0.479 nan 8.360 nan 0.000 0.450 93 R N 0.240 120.811 120.500 0.118 0.000 2.075 93 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 93 R C 2.076 178.499 176.300 0.205 0.000 1.126 93 R CA 1.660 57.846 56.100 0.144 0.000 0.963 93 R CB -0.136 30.223 30.300 0.098 0.000 0.858 93 R HN 0.265 nan 8.270 nan 0.000 0.435 94 N N 0.292 119.096 118.700 0.172 0.000 2.244 94 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 94 N C 1.683 177.310 175.510 0.195 0.000 1.016 94 N CA 0.954 54.108 53.050 0.172 0.000 0.866 94 N CB 0.040 38.599 38.487 0.120 0.000 0.980 94 N HN 0.277 nan 8.380 nan 0.000 0.430 95 L N -0.068 121.276 121.223 0.201 0.000 2.376 95 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 95 L C 2.151 179.174 176.870 0.254 0.000 1.133 95 L CA 0.409 55.373 54.840 0.207 0.000 0.816 95 L CB -0.443 41.729 42.059 0.188 0.000 0.933 95 L HN 0.176 nan 8.230 nan 0.000 0.449 96 Y N 0.961 121.377 120.300 0.194 0.000 2.053 96 Y HA -0.379 4.170 4.550 -0.000 0.000 0.277 96 Y C 2.481 178.478 175.900 0.161 0.000 1.159 96 Y CA 2.212 60.430 58.100 0.196 0.000 1.125 96 Y CB -0.220 38.367 38.460 0.213 0.000 0.969 96 Y HN 0.078 nan 8.280 nan 0.000 0.492 97 L N -0.265 121.168 121.223 0.350 0.000 2.012 97 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 97 L C 2.249 179.192 176.870 0.122 0.000 1.073 97 L CA 2.704 57.678 54.840 0.222 0.000 0.748 97 L CB -1.278 40.900 42.059 0.198 0.000 0.891 97 L HN 0.319 nan 8.230 nan 0.000 0.431 98 T N -0.819 113.811 114.554 0.127 0.000 2.653 98 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 98 T C 1.785 176.538 174.700 0.088 0.000 1.035 98 T CA 2.371 64.533 62.100 0.103 0.000 1.154 98 T CB -0.927 68.015 68.868 0.123 0.000 0.862 98 T HN 0.755 nan 8.240 nan 0.000 0.441 99 T N 0.791 115.395 114.554 0.084 0.000 2.821 99 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 99 T C 1.940 176.660 174.700 0.032 0.000 1.046 99 T CA 1.028 63.158 62.100 0.050 0.000 1.139 99 T CB -0.406 68.482 68.868 0.033 0.000 0.871 99 T HN 0.452 nan 8.240 nan 0.000 0.454 100 Q N 0.723 120.537 119.800 0.022 0.000 2.119 100 Q HA 0.125 4.465 4.340 -0.000 0.000 0.201 100 Q C 2.492 178.538 176.000 0.077 0.000 0.972 100 Q CA 1.136 56.994 55.803 0.091 0.000 0.847 100 Q CB -0.448 28.366 28.738 0.128 0.000 0.903 100 Q HN 0.506 nan 8.270 nan 0.000 0.433 101 L N 0.408 121.652 121.223 0.035 0.000 2.012 101 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 101 L C 2.345 179.230 176.870 0.025 0.000 1.073 101 L CA 1.107 55.943 54.840 -0.006 0.000 0.748 101 L CB -0.537 41.529 42.059 0.012 0.000 0.891 101 L HN 0.255 nan 8.230 nan 0.000 0.431 102 I N -0.029 120.580 120.570 0.066 0.000 2.208 102 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 102 I C 2.329 178.604 176.117 0.262 0.000 1.097 102 I CA 1.436 62.799 61.300 0.105 0.000 1.363 102 I CB -0.360 37.690 38.000 0.082 0.000 1.051 102 I HN 0.285 nan 8.210 nan 0.000 0.413 103 E N 0.186 120.527 120.200 0.234 0.000 2.265 103 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 103 E C 2.017 178.718 176.600 0.168 0.000 0.996 103 E CA 1.694 58.203 56.400 0.182 0.000 0.832 103 E CB -0.167 29.584 29.700 0.085 0.000 0.756 103 E HN 0.626 nan 8.360 nan 0.000 0.491 104 T N -3.105 111.490 114.554 0.068 0.000 3.072 104 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 104 T C 1.723 176.467 174.700 0.073 0.000 1.127 104 T CA 0.611 62.680 62.100 -0.051 0.000 1.107 104 T CB 0.035 68.764 68.868 -0.232 0.000 0.910 104 T HN 0.289 nan 8.240 nan 0.000 0.513 105 G N 1.401 110.315 108.800 0.191 0.000 2.184 105 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 105 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 105 G C 0.088 175.014 174.900 0.045 0.000 0.975 105 G CA 0.189 45.391 45.100 0.171 0.000 0.642 105 G HN 0.685 nan 8.290 nan 0.000 0.536 106 I N 2.653 123.232 120.570 0.014 0.000 2.436 106 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 106 I C -1.759 174.350 176.117 -0.014 0.000 1.083 106 I CA -2.008 59.286 61.300 -0.010 0.000 1.372 106 I CB 0.884 38.870 38.000 -0.023 0.000 1.408 106 I HN -0.126 nan 8.210 nan 0.000 0.516 107 P HA -0.002 nan 4.420 nan 0.000 0.262 107 P C -0.574 176.712 177.300 -0.022 0.000 1.182 107 P CA 0.065 63.140 63.100 -0.041 0.000 0.761 107 P CB 0.453 32.126 31.700 -0.044 0.000 0.795 108 V N 4.519 124.418 119.914 -0.025 0.000 2.472 108 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 108 V C 0.392 176.483 176.094 -0.006 0.000 1.037 108 V CA 0.056 62.353 62.300 -0.006 0.000 0.908 108 V CB 1.746 33.572 31.823 0.004 0.000 0.985 108 V HN 0.492 nan 8.190 nan 0.000 0.454 109 T N 5.833 120.391 114.554 0.006 0.000 2.841 109 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 109 T C -0.345 174.366 174.700 0.019 0.000 0.991 109 T CA -0.210 61.896 62.100 0.010 0.000 0.966 109 T CB 1.114 69.989 68.868 0.012 0.000 0.962 109 T HN 0.366 nan 8.240 nan 0.000 0.438 110 I N 2.724 123.309 120.570 0.024 0.000 2.342 110 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 110 I C 0.637 176.771 176.117 0.027 0.000 1.010 110 I CA -0.775 60.543 61.300 0.030 0.000 1.308 110 I CB 1.102 39.126 38.000 0.040 0.000 1.400 110 I HN 0.653 nan 8.210 nan 0.000 0.488 111 A N 7.486 130.320 122.820 0.024 0.000 2.343 111 A HA 0.368 4.688 4.320 -0.000 0.000 0.305 111 A C -0.369 177.230 177.584 0.025 0.000 1.308 111 A CA -0.397 51.653 52.037 0.021 0.000 0.949 111 A CB 0.122 19.131 19.000 0.016 0.000 1.148 111 A HN 0.638 nan 8.150 nan 0.000 0.545 112 L N 3.538 124.777 121.223 0.027 0.000 2.387 112 L HA 0.284 4.624 4.340 -0.000 0.000 0.267 112 L C 0.115 177.000 176.870 0.025 0.000 1.197 112 L CA -0.029 54.830 54.840 0.031 0.000 1.070 112 L CB -0.693 41.388 42.059 0.035 0.000 1.349 112 L HN 0.751 nan 8.230 nan 0.000 0.422 113 N N 2.927 121.641 118.700 0.023 0.000 2.413 113 N HA 0.382 5.122 4.740 -0.000 0.000 0.266 113 N C 0.485 176.006 175.510 0.018 0.000 1.238 113 N CA -0.085 52.975 53.050 0.017 0.000 0.972 113 N CB 0.720 39.214 38.487 0.012 0.000 1.210 113 N HN 0.551 nan 8.380 nan 0.000 0.547 114 M N -0.034 119.575 119.600 0.014 0.000 2.576 114 M HA -0.249 4.231 4.480 -0.000 0.000 0.200 114 M C 0.409 176.719 176.300 0.017 0.000 0.487 114 M CA 0.015 55.324 55.300 0.015 0.000 0.553 114 M CB -1.286 31.324 32.600 0.018 0.000 2.042 114 M HN 0.499 nan 8.290 nan 0.000 0.758 115 I N 1.807 122.386 120.570 0.015 0.000 2.454 115 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 115 I C 2.212 178.335 176.117 0.011 0.000 1.156 115 I CA 2.479 63.788 61.300 0.015 0.000 1.433 115 I CB -0.201 37.808 38.000 0.014 0.000 1.082 115 I HN 0.521 nan 8.210 nan 0.000 0.432 116 D N -0.520 119.886 120.400 0.009 0.000 2.219 116 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 116 D C 1.999 178.304 176.300 0.009 0.000 0.970 116 D CA 1.192 55.197 54.000 0.007 0.000 0.851 116 D CB -0.659 40.145 40.800 0.007 0.000 0.943 116 D HN 0.305 nan 8.370 nan 0.000 0.488 117 V N 0.881 120.802 119.914 0.012 0.000 2.379 117 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 117 V C 2.668 178.771 176.094 0.014 0.000 1.044 117 V CA 0.872 63.180 62.300 0.014 0.000 1.036 117 V CB -0.635 31.199 31.823 0.018 0.000 0.664 117 V HN 0.101 nan 8.190 nan 0.000 0.453 118 L N 0.514 121.746 121.223 0.015 0.000 2.012 118 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 118 L C 2.172 179.047 176.870 0.008 0.000 1.073 118 L CA 2.080 56.929 54.840 0.015 0.000 0.748 118 L CB -0.819 41.252 42.059 0.020 0.000 0.891 118 L HN 0.297 nan 8.230 nan 0.000 0.431 119 D N -0.437 119.966 120.400 0.004 0.000 2.116 119 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 119 D C 2.060 178.359 176.300 -0.001 0.000 0.998 119 D CA 1.615 55.614 54.000 -0.002 0.000 0.836 119 D CB -0.598 40.200 40.800 -0.003 0.000 0.951 119 D HN 0.523 nan 8.370 nan 0.000 0.449 120 G N 0.172 108.974 108.800 0.003 0.000 2.448 120 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 120 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 120 G C 1.411 176.313 174.900 0.005 0.000 1.135 120 G CA 0.172 45.274 45.100 0.004 0.000 0.784 120 G HN 0.300 nan 8.290 nan 0.000 0.543 121 Q N -0.279 119.525 119.800 0.007 0.000 2.515 121 Q HA 0.192 4.532 4.340 -0.000 0.000 0.212 121 Q C 1.724 177.727 176.000 0.005 0.000 0.970 121 Q CA 0.219 56.027 55.803 0.008 0.000 0.941 121 Q CB 0.018 28.763 28.738 0.012 0.000 0.998 121 Q HN 0.461 nan 8.270 nan 0.000 0.518 122 G N 1.532 110.332 108.800 -0.000 0.000 2.249 122 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 122 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 122 G C -0.244 174.651 174.900 -0.008 0.000 1.036 122 G CA 0.549 45.645 45.100 -0.006 0.000 0.824 122 G HN 0.231 nan 8.290 nan 0.000 0.504 123 K N -0.781 119.617 120.400 -0.003 0.000 2.238 123 K HA 0.765 5.085 4.320 -0.000 0.000 0.239 123 K C 0.035 176.629 176.600 -0.010 0.000 0.987 123 K CA -0.806 55.484 56.287 0.005 0.000 0.857 123 K CB 1.639 34.153 32.500 0.024 0.000 1.154 123 K HN 0.126 nan 8.250 nan 0.000 0.439 124 K N 1.070 121.470 120.400 -0.000 0.000 2.502 124 K HA 0.499 4.819 4.320 -0.000 0.000 0.257 124 K C -1.225 175.458 176.600 0.139 0.000 0.938 124 K CA -0.548 55.723 56.287 -0.028 0.000 0.819 124 K CB 1.956 34.300 32.500 -0.261 0.000 1.333 124 K HN 0.386 nan 8.250 nan 0.000 0.434 125 I N 1.885 122.534 120.570 0.132 0.000 2.436 125 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 125 I C -0.402 175.821 176.117 0.176 0.000 1.010 125 I CA -0.902 60.500 61.300 0.170 0.000 1.098 125 I CB 1.671 39.723 38.000 0.087 0.000 1.266 125 I HN 0.490 nan 8.210 nan 0.000 0.434 126 N N 5.846 124.671 118.700 0.209 0.000 2.406 126 N HA 0.042 4.782 4.740 -0.000 0.000 0.269 126 N C 0.864 176.425 175.510 0.086 0.000 1.210 126 N CA 0.202 53.342 53.050 0.151 0.000 0.966 126 N CB 1.066 39.620 38.487 0.111 0.000 1.293 126 N HN 0.433 nan 8.380 nan 0.000 0.491 127 V N 3.029 122.987 119.914 0.073 0.000 2.287 127 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 127 V C 1.560 177.693 176.094 0.064 0.000 1.053 127 V CA 1.717 64.052 62.300 0.060 0.000 1.027 127 V CB -0.273 31.577 31.823 0.045 0.000 0.646 127 V HN 0.555 nan 8.190 nan 0.000 0.447 128 D N -0.188 120.246 120.400 0.057 0.000 2.117 128 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 128 D C 2.276 178.634 176.300 0.096 0.000 0.982 128 D CA 1.103 55.139 54.000 0.059 0.000 0.828 128 D CB -0.214 40.601 40.800 0.025 0.000 0.967 128 D HN 0.429 nan 8.370 nan 0.000 0.464 129 K N 0.144 120.603 120.400 0.098 0.000 2.057 129 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 129 K C 2.101 178.869 176.600 0.279 0.000 1.049 129 K CA 0.414 56.814 56.287 0.189 0.000 0.931 129 K CB -0.240 32.332 32.500 0.121 0.000 0.714 129 K HN 0.053 nan 8.250 nan 0.000 0.440 130 L N 1.155 122.469 121.223 0.152 0.000 2.012 130 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 130 L C 2.438 179.389 176.870 0.135 0.000 1.073 130 L CA 1.860 56.774 54.840 0.123 0.000 0.748 130 L CB -0.850 41.254 42.059 0.074 0.000 0.891 130 L HN 0.065 nan 8.230 nan 0.000 0.431 131 S N -1.777 113.992 115.700 0.115 0.000 2.370 131 S HA -0.305 4.164 4.470 -0.000 0.000 0.226 131 S C 2.146 176.798 174.600 0.088 0.000 1.033 131 S CA 1.516 59.769 58.200 0.087 0.000 1.011 131 S CB -0.740 62.502 63.200 0.070 0.000 0.852 131 S HN 0.645 nan 8.310 nan 0.000 0.457 132 Y N 1.119 121.413 120.300 -0.011 0.000 2.181 132 Y HA -0.143 4.407 4.550 0.001 0.000 0.288 132 Y C 2.137 177.942 175.900 -0.159 0.000 1.146 132 Y CA 2.421 60.454 58.100 -0.110 0.000 1.164 132 Y CB -0.599 37.747 38.460 -0.190 0.000 0.982 132 Y HN 0.496 nan 8.280 nan 0.000 0.515 133 H N -1.676 117.437 119.070 0.072 0.000 2.482 133 H HA -0.012 4.544 4.556 -0.000 0.000 0.286 133 H C 1.682 177.011 175.328 0.003 0.000 1.017 133 H CA 1.064 57.105 56.048 -0.012 0.000 1.322 133 H CB 0.079 29.849 29.762 0.014 0.000 1.426 133 H HN 0.257 nan 8.280 nan 0.000 0.546 134 L N -0.594 120.709 121.223 0.134 0.000 2.341 134 L HA 0.189 4.529 4.340 -0.000 0.000 0.214 134 L C 1.479 178.397 176.870 0.080 0.000 1.115 134 L CA 1.375 56.324 54.840 0.182 0.000 0.820 134 L CB -0.582 41.560 42.059 0.139 0.000 0.944 134 L HN 0.476 nan 8.230 nan 0.000 0.452 135 G N -0.042 108.735 108.800 -0.039 0.000 2.198 135 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 135 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 135 G C 0.197 175.049 174.900 -0.080 0.000 1.025 135 G CA 0.522 45.553 45.100 -0.115 0.000 0.769 135 G HN 0.636 nan 8.290 nan 0.000 0.507 136 V N -3.907 115.987 119.914 -0.034 0.000 3.007 136 V HA 0.929 5.049 4.120 -0.000 0.000 0.311 136 V C -2.475 173.615 176.094 -0.008 0.000 1.120 136 V CA -2.871 59.413 62.300 -0.026 0.000 0.980 136 V CB 2.313 34.133 31.823 -0.005 0.000 1.033 136 V HN 0.040 nan 8.190 nan 0.000 0.429 137 P HA 0.373 nan 4.420 nan 0.000 0.268 137 P C -0.831 176.480 177.300 0.018 0.000 1.205 137 P CA 0.021 63.123 63.100 0.003 0.000 0.771 137 P CB 0.917 32.615 31.700 -0.003 0.000 0.858 138 V N 3.477 123.407 119.914 0.027 0.000 2.686 138 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 138 V C -0.277 175.835 176.094 0.030 0.000 1.065 138 V CA -0.636 61.684 62.300 0.033 0.000 0.894 138 V CB 2.436 34.285 31.823 0.043 0.000 1.004 138 V HN 0.207 nan 8.190 nan 0.000 0.424 139 V N 3.222 123.152 119.914 0.027 0.000 2.531 139 V HA 0.718 4.838 4.120 -0.000 0.000 0.301 139 V C 0.454 176.562 176.094 0.022 0.000 1.034 139 V CA -0.777 61.537 62.300 0.023 0.000 0.865 139 V CB 1.880 33.715 31.823 0.019 0.000 0.995 139 V HN 1.026 nan 8.190 nan 0.000 0.424 140 A N 3.893 126.726 122.820 0.021 0.000 2.492 140 A HA 0.616 4.936 4.320 -0.000 0.000 0.254 140 A C 0.588 178.180 177.584 0.014 0.000 1.091 140 A CA 0.378 52.427 52.037 0.019 0.000 0.768 140 A CB -0.048 18.963 19.000 0.018 0.000 1.028 140 A HN 1.099 nan 8.150 nan 0.000 0.498 141 T N -0.525 114.037 114.554 0.014 0.000 2.906 141 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 141 T C -0.449 174.256 174.700 0.009 0.000 1.061 141 T CA -0.429 61.677 62.100 0.010 0.000 1.000 141 T CB 1.764 70.637 68.868 0.009 0.000 1.103 141 T HN 1.015 nan 8.240 nan 0.000 0.486 142 S N 0.190 115.894 115.700 0.006 0.000 2.733 142 S HA 0.598 5.068 4.470 -0.000 0.000 0.294 142 S C 1.082 175.684 174.600 0.004 0.000 1.149 142 S CA -0.196 58.007 58.200 0.006 0.000 1.034 142 S CB 0.736 63.939 63.200 0.006 0.000 1.015 142 S HN 1.138 nan 8.310 nan 0.000 0.486 143 A N 4.523 127.345 122.820 0.004 0.000 2.067 143 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 143 A C 1.738 179.324 177.584 0.003 0.000 1.158 143 A CA 1.063 53.102 52.037 0.003 0.000 0.661 143 A CB -0.436 18.566 19.000 0.003 0.000 0.801 143 A HN 0.801 nan 8.150 nan 0.000 0.452 144 L N -0.487 120.739 121.223 0.004 0.000 2.034 144 L HA 0.004 4.344 4.340 -0.000 0.000 0.203 144 L C 1.820 178.693 176.870 0.004 0.000 1.074 144 L CA 1.840 56.683 54.840 0.005 0.000 0.748 144 L CB -0.309 41.754 42.059 0.007 0.000 0.905 144 L HN 0.093 nan 8.230 nan 0.000 0.439 145 K N 0.273 120.675 120.400 0.004 0.000 2.486 145 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 145 K C 0.005 176.605 176.600 0.001 0.000 1.033 145 K CA 0.270 56.559 56.287 0.002 0.000 1.004 145 K CB -0.294 32.208 32.500 0.002 0.000 0.798 145 K HN 0.563 nan 8.250 nan 0.000 0.495 146 Q N 0.914 120.715 119.800 0.000 0.000 2.459 146 Q HA -0.136 4.204 4.340 -0.000 0.000 0.322 146 Q C -0.645 175.353 176.000 -0.003 0.000 1.427 146 Q CA 0.790 56.591 55.803 -0.002 0.000 0.861 146 Q CB -2.248 26.487 28.738 -0.004 0.000 1.137 146 Q HN 0.478 nan 8.270 nan 0.000 0.394 147 T N -4.169 110.384 114.554 -0.001 0.000 2.893 147 T HA 0.664 5.014 4.350 -0.000 0.000 0.291 147 T C 1.060 175.760 174.700 0.000 0.000 1.028 147 T CA -0.028 62.071 62.100 -0.001 0.000 0.995 147 T CB 2.145 71.013 68.868 0.001 0.000 1.051 147 T HN 0.798 nan 8.240 nan 0.000 0.470 148 G N 0.913 109.713 108.800 0.000 0.000 2.189 148 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 148 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 148 G C 0.848 175.748 174.900 0.000 0.000 0.975 148 G CA 0.491 45.592 45.100 0.002 0.000 0.644 148 G HN 0.981 nan 8.290 nan 0.000 0.537 149 V N 0.854 120.765 119.914 -0.004 0.000 2.270 149 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 149 V C 2.562 178.649 176.094 -0.013 0.000 1.043 149 V CA 2.544 64.839 62.300 -0.008 0.000 1.014 149 V CB -0.437 31.378 31.823 -0.013 0.000 0.645 149 V HN 0.380 nan 8.190 nan 0.000 0.447 150 D N -0.372 120.019 120.400 -0.015 0.000 2.144 150 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 150 D C 2.175 178.469 176.300 -0.010 0.000 0.984 150 D CA 1.333 55.322 54.000 -0.017 0.000 0.834 150 D CB -0.236 40.553 40.800 -0.019 0.000 0.955 150 D HN 0.424 nan 8.370 nan 0.000 0.465 151 Q N 0.857 120.654 119.800 -0.004 0.000 2.084 151 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 151 Q C 2.047 178.052 176.000 0.010 0.000 0.978 151 Q CA 0.942 56.747 55.803 0.003 0.000 0.844 151 Q CB -0.604 28.138 28.738 0.006 0.000 0.898 151 Q HN 0.173 nan 8.270 nan 0.000 0.426 152 V N -0.704 119.215 119.914 0.008 0.000 2.427 152 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 152 V C 2.025 178.126 176.094 0.012 0.000 1.051 152 V CA 1.508 63.816 62.300 0.012 0.000 1.048 152 V CB -0.139 31.691 31.823 0.012 0.000 0.666 152 V HN 0.313 nan 8.190 nan 0.000 0.456 153 V N -0.045 119.871 119.914 0.003 0.000 2.358 153 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 153 V C 2.470 178.568 176.094 0.007 0.000 1.047 153 V CA 2.355 64.654 62.300 -0.001 0.000 1.035 153 V CB -0.748 31.064 31.823 -0.019 0.000 0.658 153 V HN 0.527 nan 8.190 nan 0.000 0.452 154 K N 0.155 120.557 120.400 0.005 0.000 2.063 154 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 154 K C 2.254 178.879 176.600 0.042 0.000 1.048 154 K CA 1.784 58.075 56.287 0.007 0.000 0.928 154 K CB -0.219 32.279 32.500 -0.004 0.000 0.713 154 K HN 0.236 nan 8.250 nan 0.000 0.442 155 K N 1.189 121.620 120.400 0.051 0.000 2.026 155 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 155 K C 1.889 178.532 176.600 0.071 0.000 1.048 155 K CA 1.592 57.925 56.287 0.077 0.000 0.929 155 K CB -0.457 32.072 32.500 0.049 0.000 0.713 155 K HN 0.123 nan 8.250 nan 0.000 0.439 156 A N 0.771 123.617 122.820 0.043 0.000 1.883 156 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 156 A C 2.420 180.032 177.584 0.046 0.000 1.186 156 A CA 2.417 54.474 52.037 0.034 0.000 0.624 156 A CB -1.328 17.686 19.000 0.025 0.000 0.822 156 A HN 0.462 nan 8.150 nan 0.000 0.444 157 A N -1.425 121.424 122.820 0.049 0.000 1.917 157 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 157 A C 2.065 179.710 177.584 0.101 0.000 1.182 157 A CA 1.959 54.027 52.037 0.052 0.000 0.633 157 A CB -1.006 18.009 19.000 0.026 0.000 0.819 157 A HN 0.821 nan 8.150 nan 0.000 0.448 158 H N -0.682 118.383 119.070 -0.007 0.000 2.529 158 H HA -0.053 4.502 4.556 -0.001 0.000 0.277 158 H C 2.138 177.459 175.328 -0.012 0.000 0.999 158 H CA 1.222 57.264 56.048 -0.009 0.000 1.256 158 H CB 0.248 30.005 29.762 -0.009 0.000 1.402 158 H HN 0.659 nan 8.280 nan 0.000 0.566 159 T N -2.076 112.505 114.554 0.044 0.000 3.088 159 T HA -0.098 4.252 4.350 -0.000 0.000 0.259 159 T C 1.940 176.632 174.700 -0.013 0.000 1.122 159 T CA 0.957 63.038 62.100 -0.032 0.000 1.095 159 T CB -0.355 68.493 68.868 -0.032 0.000 0.930 159 T HN 0.374 nan 8.240 nan 0.000 0.508 160 T N 0.337 114.904 114.554 0.021 0.000 3.088 160 T HA 0.089 4.439 4.350 -0.000 0.000 0.259 160 T C 1.212 175.924 174.700 0.020 0.000 1.122 160 T CA 0.512 62.623 62.100 0.017 0.000 1.095 160 T CB -0.779 68.104 68.868 0.026 0.000 0.930 160 T HN 0.659 nan 8.240 nan 0.000 0.508 168 A N 3.119 125.636 122.820 -0.506 0.000 2.362 168 A HA 0.816 5.136 4.320 -0.000 0.000 0.276 168 A C -0.911 176.357 177.584 -0.527 0.000 1.153 168 A CA 0.131 51.921 52.037 -0.412 0.000 0.813 168 A CB 0.017 18.866 19.000 -0.251 0.000 1.081 168 A HN 0.402 nan 8.150 nan 0.000 0.507 169 F N 1.785 121.644 119.950 -0.152 0.000 2.541 169 F HA 0.527 5.053 4.527 -0.001 0.000 0.331 169 F C -2.026 173.566 175.800 -0.345 0.000 1.057 169 F CA -2.438 55.433 58.000 -0.215 0.000 0.975 169 F CB 0.796 39.670 39.000 -0.210 0.000 1.246 169 F HN 0.317 nan 8.300 nan 0.000 0.484 170 P HA 0.089 nan 4.420 nan 0.000 0.266 170 P C -0.659 176.010 177.300 -1.053 0.000 1.215 170 P CA 0.257 62.768 63.100 -0.981 0.000 0.763 170 P CB 0.109 30.898 31.700 -1.518 0.000 0.806 171 I N 4.917 125.083 120.570 -0.673 0.000 2.325 171 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 171 I C 0.414 176.272 176.117 -0.432 0.000 1.019 171 I CA -0.367 60.654 61.300 -0.465 0.000 1.302 171 I CB -0.007 37.901 38.000 -0.154 0.000 1.401 171 I HN 0.336 nan 8.210 nan 0.000 0.485 172 Y N 2.873 123.136 120.300 -0.062 0.000 2.612 172 Y HA 0.230 4.779 4.550 -0.001 0.000 0.334 172 Y C 1.007 176.927 175.900 0.033 0.000 1.227 172 Y CA -1.063 57.028 58.100 -0.015 0.000 1.356 172 Y CB 0.064 38.477 38.460 -0.079 0.000 1.534 172 Y HN 0.474 nan 8.280 nan 0.000 0.576 173 D N 0.989 121.557 120.400 0.279 0.000 2.583 173 D HA -0.154 4.486 4.640 -0.000 0.000 0.232 173 D C 0.508 176.903 176.300 0.159 0.000 1.128 173 D CA 0.501 54.628 54.000 0.212 0.000 0.859 173 D CB 0.663 41.654 40.800 0.318 0.000 1.169 173 D HN 0.730 nan 8.370 nan 0.000 0.481 174 D N 2.834 123.283 120.400 0.081 0.000 2.309 174 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 174 D C 1.819 178.143 176.300 0.040 0.000 0.968 174 D CA 0.959 54.986 54.000 0.045 0.000 0.882 174 D CB 0.311 41.121 40.800 0.018 0.000 0.918 174 D HN 0.380 nan 8.370 nan 0.000 0.503 175 R N -0.666 119.858 120.500 0.041 0.000 2.119 175 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 175 R C 1.981 178.424 176.300 0.237 0.000 1.088 175 R CA 0.476 56.603 56.100 0.045 0.000 0.984 175 R CB -0.160 29.987 30.300 -0.255 0.000 0.884 175 R HN 0.212 nan 8.270 nan 0.000 0.447 176 L N 1.336 122.750 121.223 0.319 0.000 2.044 176 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 176 L C 1.869 178.684 176.870 -0.093 0.000 1.075 176 L CA 1.823 56.667 54.840 0.006 0.000 0.747 176 L CB -0.281 41.702 42.059 -0.127 0.000 0.903 176 L HN -0.005 nan 8.230 nan 0.000 0.435 177 E N 0.356 120.557 120.200 0.001 0.000 2.097 177 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 177 E C 2.194 178.771 176.600 -0.038 0.000 1.000 177 E CA 1.416 57.800 56.400 -0.027 0.000 0.804 177 E CB -0.592 29.105 29.700 -0.004 0.000 0.740 177 E HN 0.635 nan 8.360 nan 0.000 0.454 178 A N 1.493 124.306 122.820 -0.012 0.000 1.883 178 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 178 A C 2.451 180.026 177.584 -0.015 0.000 1.186 178 A CA 2.324 54.358 52.037 -0.005 0.000 0.624 178 A CB -0.640 18.368 19.000 0.013 0.000 0.822 178 A HN 0.289 nan 8.150 nan 0.000 0.444 179 A N -0.163 122.636 122.820 -0.034 0.000 1.898 179 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 179 A C 2.123 179.663 177.584 -0.072 0.000 1.181 179 A CA 1.483 53.498 52.037 -0.036 0.000 0.620 179 A CB -0.623 18.323 19.000 -0.090 0.000 0.819 179 A HN 0.499 nan 8.150 nan 0.000 0.442 180 I N -0.674 119.803 120.570 -0.154 0.000 2.163 180 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 180 I C 2.839 178.915 176.117 -0.069 0.000 1.085 180 I CA 1.541 62.765 61.300 -0.127 0.000 1.347 180 I CB -0.334 37.574 38.000 -0.154 0.000 1.044 180 I HN 0.407 nan 8.210 nan 0.000 0.408 181 S N 0.296 115.963 115.700 -0.055 0.000 2.365 181 S HA -0.295 4.175 4.470 -0.000 0.000 0.225 181 S C 2.034 176.624 174.600 -0.016 0.000 1.039 181 S CA 1.877 60.058 58.200 -0.031 0.000 1.033 181 S CB -0.205 62.983 63.200 -0.021 0.000 0.887 181 S HN 0.457 nan 8.310 nan 0.000 0.447 182 Q N 0.029 119.824 119.800 -0.009 0.000 2.084 182 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 182 Q C 2.216 178.215 176.000 -0.003 0.000 0.978 182 Q CA 1.721 57.524 55.803 0.000 0.000 0.844 182 Q CB -0.241 28.504 28.738 0.013 0.000 0.898 182 Q HN 0.596 nan 8.270 nan 0.000 0.426 183 I N 0.331 120.902 120.570 0.002 0.000 2.252 183 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 183 I C 2.049 178.161 176.117 -0.009 0.000 1.102 183 I CA 0.887 62.188 61.300 0.001 0.000 1.385 183 I CB -0.201 37.816 38.000 0.028 0.000 1.064 183 I HN 0.210 nan 8.210 nan 0.000 0.414 184 L N 0.301 121.517 121.223 -0.013 0.000 2.043 184 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 184 L C 2.707 179.575 176.870 -0.002 0.000 1.075 184 L CA 1.325 56.160 54.840 -0.009 0.000 0.752 184 L CB -0.654 41.394 42.059 -0.018 0.000 0.891 184 L HN 0.271 nan 8.230 nan 0.000 0.432 185 E N -0.166 120.033 120.200 -0.002 0.000 2.058 185 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 185 E C 2.350 178.953 176.600 0.006 0.000 0.997 185 E CA 1.262 57.665 56.400 0.005 0.000 0.801 185 E CB -0.409 29.295 29.700 0.007 0.000 0.746 185 E HN 0.318 nan 8.360 nan 0.000 0.450 186 V N 1.658 121.565 119.914 -0.011 0.000 2.343 186 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 186 V C 2.578 178.665 176.094 -0.012 0.000 1.051 186 V CA 1.374 63.656 62.300 -0.029 0.000 1.036 186 V CB -0.543 31.234 31.823 -0.077 0.000 0.654 186 V HN 0.196 nan 8.190 nan 0.000 0.451 187 L N -0.417 120.798 121.223 -0.012 0.000 2.046 187 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 187 L C 1.949 178.818 176.870 -0.002 0.000 1.077 187 L CA 1.277 56.110 54.840 -0.012 0.000 0.747 187 L CB -1.219 40.833 42.059 -0.012 0.000 0.896 187 L HN 0.574 nan 8.230 nan 0.000 0.432 188 G N 1.279 110.083 108.800 0.007 0.000 2.634 188 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.309 188 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.309 188 G C 0.467 175.369 174.900 0.004 0.000 1.265 188 G CA 0.710 45.817 45.100 0.012 0.000 0.998 188 G HN 0.578 nan 8.290 nan 0.000 0.551 189 N N 0.637 119.338 118.700 0.002 0.000 2.370 189 N HA 0.210 4.950 4.740 -0.000 0.000 0.198 189 N C 1.597 177.093 175.510 -0.023 0.000 1.156 189 N CA 1.358 54.404 53.050 -0.006 0.000 0.839 189 N CB 0.184 38.670 38.487 -0.002 0.000 0.989 189 N HN 0.381 nan 8.380 nan 0.000 0.468 190 S N -0.470 115.211 115.700 -0.031 0.000 2.515 190 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 190 S C 0.891 175.423 174.600 -0.113 0.000 0.987 190 S CA 0.403 58.569 58.200 -0.056 0.000 0.936 190 S CB -0.285 62.888 63.200 -0.045 0.000 0.766 190 S HN 0.491 nan 8.310 nan 0.000 0.528 191 V N -1.669 118.177 119.914 -0.113 0.000 2.960 191 V HA 0.646 4.766 4.120 -0.000 0.000 0.315 191 V C -3.221 172.832 176.094 -0.069 0.000 1.087 191 V CA -3.196 58.989 62.300 -0.191 0.000 0.982 191 V CB 0.900 32.578 31.823 -0.242 0.000 1.039 191 V HN -0.228 nan 8.190 nan 0.000 0.437 192 P HA 0.113 nan 4.420 nan 0.000 0.264 192 P C 0.547 177.893 177.300 0.075 0.000 1.193 192 P CA 0.251 63.372 63.100 0.035 0.000 0.763 192 P CB 0.584 32.329 31.700 0.076 0.000 0.810 193 Q N 4.018 123.850 119.800 0.053 0.000 2.096 193 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 193 Q C 2.049 178.102 176.000 0.090 0.000 0.982 193 Q CA 1.482 57.322 55.803 0.061 0.000 0.850 193 Q CB -0.096 28.668 28.738 0.043 0.000 0.901 193 Q HN 0.305 nan 8.270 nan 0.000 0.422 194 R N 0.152 120.704 120.500 0.086 0.000 2.105 194 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 194 R C 1.592 177.976 176.300 0.140 0.000 1.135 194 R CA 1.759 57.920 56.100 0.102 0.000 0.967 194 R CB -0.099 30.241 30.300 0.065 0.000 0.861 194 R HN 0.338 nan 8.270 nan 0.000 0.442 195 S N -1.325 114.469 115.700 0.157 0.000 2.575 195 S HA 0.314 4.784 4.470 -0.000 0.000 0.237 195 S C 1.407 176.180 174.600 0.289 0.000 0.975 195 S CA -0.007 58.307 58.200 0.191 0.000 0.960 195 S CB 1.169 64.474 63.200 0.176 0.000 0.822 195 S HN 0.382 nan 8.310 nan 0.000 0.472 196 A N 3.062 126.006 122.820 0.207 0.000 1.892 196 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 196 A C 2.277 179.913 177.584 0.086 0.000 1.188 196 A CA 1.680 53.821 52.037 0.173 0.000 0.631 196 A CB -0.702 18.348 19.000 0.082 0.000 0.822 196 A HN 0.566 nan 8.150 nan 0.000 0.447 197 R N -1.694 118.767 120.500 -0.064 0.000 2.081 197 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 197 R C 2.008 178.219 176.300 -0.147 0.000 1.131 197 R CA 1.786 57.753 56.100 -0.222 0.000 0.960 197 R CB -0.470 29.447 30.300 -0.639 0.000 0.856 197 R HN 0.538 nan 8.270 nan 0.000 0.436 198 F N 0.484 120.302 119.950 -0.219 0.000 2.091 198 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 198 F C 1.454 177.116 175.800 -0.230 0.000 1.103 198 F CA 1.641 59.492 58.000 -0.249 0.000 1.228 198 F CB -0.524 38.279 39.000 -0.328 0.000 0.984 198 F HN 0.019 nan 8.300 nan 0.000 0.477 199 Y N 0.336 120.569 120.300 -0.111 0.000 2.200 199 Y HA -0.044 4.506 4.550 0.000 0.000 0.290 199 Y C 2.654 178.433 175.900 -0.202 0.000 1.137 199 Y CA 1.231 59.216 58.100 -0.192 0.000 1.163 199 Y CB -1.337 37.127 38.460 0.005 0.000 0.988 199 Y HN 0.182 nan 8.280 nan 0.000 0.518 200 A N 0.287 123.108 122.820 0.003 0.000 1.877 200 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 200 A C 2.235 179.780 177.584 -0.065 0.000 1.186 200 A CA 1.885 53.906 52.037 -0.027 0.000 0.620 200 A CB -1.088 17.888 19.000 -0.041 0.000 0.822 200 A HN 0.470 nan 8.150 nan 0.000 0.443 201 I N -0.647 119.830 120.570 -0.155 0.000 2.226 201 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 201 I C 2.377 178.395 176.117 -0.165 0.000 1.100 201 I CA 1.258 62.458 61.300 -0.165 0.000 1.374 201 I CB -0.276 37.594 38.000 -0.216 0.000 1.057 201 I HN 0.161 nan 8.210 nan 0.000 0.413 202 K N 0.812 121.011 120.400 -0.336 0.000 2.097 202 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 202 K C 2.120 178.637 176.600 -0.138 0.000 1.049 202 K CA 1.369 57.468 56.287 -0.313 0.000 0.933 202 K CB -0.479 31.693 32.500 -0.547 0.000 0.717 202 K HN 0.352 nan 8.250 nan 0.000 0.442 203 L N -0.452 120.722 121.223 -0.083 0.000 2.093 203 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 203 L C 2.361 179.214 176.870 -0.029 0.000 1.085 203 L CA 0.764 55.580 54.840 -0.039 0.000 0.755 203 L CB -0.402 41.649 42.059 -0.013 0.000 0.904 203 L HN 0.008 nan 8.230 nan 0.000 0.435 204 F N 1.211 121.084 119.950 -0.129 0.000 2.126 204 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 204 F C 2.322 178.042 175.800 -0.133 0.000 1.096 204 F CA 1.689 59.613 58.000 -0.128 0.000 1.255 204 F CB -0.055 38.859 39.000 -0.143 0.000 0.997 204 F HN 0.073 nan 8.300 nan 0.000 0.479 205 E N -0.156 120.033 120.200 -0.019 0.000 2.516 205 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 205 E C 0.239 176.760 176.600 -0.131 0.000 1.069 205 E CA 0.515 56.863 56.400 -0.086 0.000 0.876 205 E CB -0.137 29.529 29.700 -0.058 0.000 0.843 205 E HN 0.472 nan 8.360 nan 0.000 0.530 206 Q N 1.034 120.749 119.800 -0.141 0.000 2.451 206 Q HA -0.214 4.126 4.340 -0.000 0.000 0.305 206 Q C -0.719 175.235 176.000 -0.077 0.000 1.345 206 Q CA 0.770 56.505 55.803 -0.114 0.000 0.854 206 Q CB -1.451 27.207 28.738 -0.133 0.000 1.162 206 Q HN 0.272 nan 8.270 nan 0.000 0.440 207 D N -1.188 119.169 120.400 -0.072 0.000 2.401 207 D HA 0.141 4.781 4.640 -0.000 0.000 0.254 207 D C 0.714 176.993 176.300 -0.036 0.000 1.192 207 D CA 0.713 54.680 54.000 -0.055 0.000 0.885 207 D CB 0.772 41.526 40.800 -0.075 0.000 1.147 207 D HN 0.207 nan 8.370 nan 0.000 0.478 208 S N 3.237 118.920 115.700 -0.028 0.000 2.356 208 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 208 S C 1.939 176.535 174.600 -0.007 0.000 1.032 208 S CA 0.535 58.724 58.200 -0.018 0.000 1.005 208 S CB -0.258 62.934 63.200 -0.014 0.000 0.867 208 S HN 0.548 nan 8.310 nan 0.000 0.449 209 L N 1.094 122.313 121.223 -0.006 0.000 1.989 209 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 209 L C 2.456 179.355 176.870 0.048 0.000 1.071 209 L CA 1.231 56.081 54.840 0.017 0.000 0.749 209 L CB -0.607 41.462 42.059 0.018 0.000 0.890 209 L HN 0.207 nan 8.230 nan 0.000 0.431 210 V N -0.418 119.530 119.914 0.058 0.000 2.343 210 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 210 V C 2.336 178.466 176.094 0.060 0.000 1.051 210 V CA 1.795 64.161 62.300 0.110 0.000 1.036 210 V CB -0.460 31.428 31.823 0.107 0.000 0.654 210 V HN 0.460 nan 8.190 nan 0.000 0.451 211 E N 0.125 120.336 120.200 0.018 0.000 2.085 211 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 211 E C 2.290 178.891 176.600 0.001 0.000 0.994 211 E CA 1.422 57.821 56.400 -0.002 0.000 0.801 211 E CB -0.305 29.384 29.700 -0.018 0.000 0.743 211 E HN 0.616 nan 8.360 nan 0.000 0.453 212 A N 1.051 123.876 122.820 0.008 0.000 1.929 212 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 212 A C 1.865 179.457 177.584 0.012 0.000 1.176 212 A CA 1.184 53.225 52.037 0.008 0.000 0.628 212 A CB -0.252 18.753 19.000 0.009 0.000 0.816 212 A HN 0.139 nan 8.150 nan 0.000 0.444 213 E N -0.855 119.362 120.200 0.029 0.000 2.072 213 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 213 E C -0.400 176.196 176.600 -0.006 0.000 0.985 213 E CA 0.257 56.675 56.400 0.032 0.000 0.801 213 E CB -0.106 29.646 29.700 0.087 0.000 0.750 213 E HN 0.330 nan 8.360 nan 0.000 0.452 214 L N 1.366 122.574 121.223 -0.024 0.000 2.326 214 L HA 0.117 4.457 4.340 -0.000 0.000 0.278 214 L C -0.083 176.759 176.870 -0.046 0.000 1.092 214 L CA 0.181 54.978 54.840 -0.072 0.000 0.810 214 L CB 1.133 43.131 42.059 -0.102 0.000 1.153 214 L HN -0.139 nan 8.230 nan 0.000 0.439 215 D N 3.153 123.524 120.400 -0.048 0.000 2.781 215 D HA 0.248 4.888 4.640 -0.000 0.000 0.254 215 D C -0.280 176.006 176.300 -0.023 0.000 1.213 215 D CA -0.176 53.807 54.000 -0.028 0.000 0.994 215 D CB -0.191 40.596 40.800 -0.023 0.000 1.019 215 D HN 0.290 nan 8.370 nan 0.000 0.514 216 L N 0.913 122.122 121.223 -0.023 0.000 2.436 216 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 216 L C 1.258 178.131 176.870 0.006 0.000 1.168 216 L CA -0.666 54.166 54.840 -0.015 0.000 0.815 216 L CB 0.968 43.011 42.059 -0.027 0.000 1.109 216 L HN 0.230 nan 8.230 nan 0.000 0.462 217 S N 0.774 116.493 115.700 0.031 0.000 2.600 217 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 217 S C 0.682 175.318 174.600 0.059 0.000 1.325 217 S CA -0.635 57.602 58.200 0.061 0.000 1.002 217 S CB 1.106 64.377 63.200 0.117 0.000 0.921 217 S HN 0.674 nan 8.310 nan 0.000 0.554 218 Q N -0.259 119.582 119.800 0.069 0.000 2.152 218 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 218 Q C 1.602 177.655 176.000 0.089 0.000 0.985 218 Q CA 1.801 57.641 55.803 0.062 0.000 0.863 218 Q CB -0.401 28.376 28.738 0.065 0.000 0.904 218 Q HN 0.862 nan 8.270 nan 0.000 0.422 219 F N 1.438 121.381 119.950 -0.011 0.000 2.128 219 F HA -0.158 4.368 4.527 -0.001 0.000 0.295 219 F C 2.158 177.953 175.800 -0.009 0.000 1.100 219 F CA 1.489 59.484 58.000 -0.009 0.000 1.260 219 F CB -0.156 38.839 39.000 -0.008 0.000 1.009 219 F HN -0.038 nan 8.300 nan 0.000 0.476 220 Q N 0.156 119.866 119.800 -0.149 0.000 2.061 220 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 220 Q C 2.334 178.219 176.000 -0.191 0.000 0.984 220 Q CA 2.148 57.815 55.803 -0.225 0.000 0.846 220 Q CB -0.264 28.438 28.738 -0.059 0.000 0.902 220 Q HN 0.423 nan 8.270 nan 0.000 0.421 221 R N 0.012 120.448 120.500 -0.107 0.000 2.096 221 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 221 R C 2.485 178.723 176.300 -0.104 0.000 1.127 221 R CA 1.444 57.493 56.100 -0.086 0.000 0.968 221 R CB -0.222 30.050 30.300 -0.047 0.000 0.861 221 R HN -0.061 nan 8.270 nan 0.000 0.440 222 K N 0.781 121.110 120.400 -0.119 0.000 2.057 222 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 222 K C 1.834 178.342 176.600 -0.154 0.000 1.050 222 K CA 1.386 57.607 56.287 -0.110 0.000 0.935 222 K CB -0.136 32.321 32.500 -0.072 0.000 0.715 222 K HN 0.237 nan 8.250 nan 0.000 0.439 223 E N 0.422 120.463 120.200 -0.265 0.000 2.051 223 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 223 E C 2.167 178.681 176.600 -0.143 0.000 0.991 223 E CA 1.739 57.992 56.400 -0.245 0.000 0.799 223 E CB -0.402 29.062 29.700 -0.393 0.000 0.748 223 E HN 0.536 nan 8.360 nan 0.000 0.449 224 I N 1.216 121.707 120.570 -0.133 0.000 2.163 224 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 224 I C 2.692 178.761 176.117 -0.080 0.000 1.085 224 I CA 1.332 62.584 61.300 -0.080 0.000 1.347 224 I CB -0.258 37.697 38.000 -0.074 0.000 1.044 224 I HN 0.144 nan 8.210 nan 0.000 0.408 225 E N 1.051 121.195 120.200 -0.093 0.000 2.085 225 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 225 E C 1.644 178.198 176.600 -0.077 0.000 0.994 225 E CA 1.880 58.225 56.400 -0.092 0.000 0.801 225 E CB 0.047 29.700 29.700 -0.079 0.000 0.743 225 E HN 0.424 nan 8.360 nan 0.000 0.453 226 D N 0.282 120.644 120.400 -0.064 0.000 2.117 226 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 226 D C 2.063 178.352 176.300 -0.018 0.000 0.982 226 D CA 0.936 54.911 54.000 -0.041 0.000 0.828 226 D CB -0.207 40.569 40.800 -0.040 0.000 0.967 226 D HN 0.328 nan 8.370 nan 0.000 0.464 227 I N 0.713 121.276 120.570 -0.011 0.000 2.179 227 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 227 I C 2.379 178.546 176.117 0.084 0.000 1.088 227 I CA 0.768 62.096 61.300 0.046 0.000 1.357 227 I CB -0.164 37.875 38.000 0.064 0.000 1.051 227 I HN -0.045 nan 8.210 nan 0.000 0.409 228 I N 0.281 120.843 120.570 -0.013 0.000 2.163 228 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 228 I C 2.821 178.878 176.117 -0.100 0.000 1.085 228 I CA 1.421 62.610 61.300 -0.184 0.000 1.347 228 I CB -0.459 37.294 38.000 -0.411 0.000 1.044 228 I HN 0.198 nan 8.210 nan 0.000 0.408 229 R N 1.337 121.796 120.500 -0.068 0.000 2.083 229 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 229 R C 2.357 178.668 176.300 0.018 0.000 1.137 229 R CA 1.720 57.799 56.100 -0.035 0.000 0.951 229 R CB -0.303 29.977 30.300 -0.033 0.000 0.851 229 R HN 0.289 nan 8.270 nan 0.000 0.434 230 I N 0.276 120.869 120.570 0.039 0.000 2.208 230 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 230 I C 2.046 178.234 176.117 0.118 0.000 1.097 230 I CA 1.738 63.076 61.300 0.064 0.000 1.363 230 I CB -0.196 37.837 38.000 0.056 0.000 1.051 230 I HN 0.263 nan 8.210 nan 0.000 0.413 231 T N -0.394 114.271 114.554 0.185 0.000 2.857 231 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 231 T C 1.720 176.635 174.700 0.358 0.000 1.048 231 T CA 1.021 63.315 62.100 0.323 0.000 1.139 231 T CB -0.196 68.971 68.868 0.498 0.000 0.874 231 T HN 0.390 nan 8.240 nan 0.000 0.455 232 E N 0.985 121.311 120.200 0.210 0.000 2.077 232 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 232 E C 2.812 179.504 176.600 0.153 0.000 0.989 232 E CA 1.381 57.873 56.400 0.153 0.000 0.800 232 E CB -0.155 29.560 29.700 0.025 0.000 0.746 232 E HN 0.721 nan 8.360 nan 0.000 0.452 233 E N 1.182 121.447 120.200 0.109 0.000 2.110 233 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 233 E C 1.805 178.457 176.600 0.086 0.000 0.988 233 E CA 1.234 57.681 56.400 0.079 0.000 0.804 233 E CB -0.799 28.932 29.700 0.050 0.000 0.745 233 E HN 0.251 nan 8.360 nan 0.000 0.458 234 I N -1.201 119.433 120.570 0.108 0.000 2.179 234 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 234 I C 2.310 178.425 176.117 -0.002 0.000 1.088 234 I CA 1.357 62.681 61.300 0.041 0.000 1.357 234 I CB -0.115 37.902 38.000 0.028 0.000 1.051 234 I HN 0.242 nan 8.210 nan 0.000 0.409 235 F N 1.126 121.104 119.950 0.046 0.000 2.661 235 F HA -0.085 4.442 4.527 0.000 0.000 0.298 235 F C 1.545 177.366 175.800 0.035 0.000 1.137 235 F CA 1.036 59.062 58.000 0.044 0.000 1.454 235 F CB -0.435 38.604 39.000 0.065 0.000 1.103 235 F HN 0.187 nan 8.300 nan 0.000 0.577 236 T N -0.946 113.717 114.554 0.181 0.000 3.795 236 T HA -0.326 4.024 4.350 -0.000 0.000 0.370 236 T C -0.257 174.520 174.700 0.128 0.000 0.761 236 T CA 0.914 63.084 62.100 0.117 0.000 1.923 236 T CB -2.068 66.844 68.868 0.072 0.000 1.795 236 T HN 0.636 nan 8.240 nan 0.000 0.762 237 E N 0.365 120.653 120.200 0.148 0.000 2.390 237 E HA 0.366 4.716 4.350 -0.000 0.000 0.280 237 E C -1.136 175.493 176.600 0.049 0.000 0.992 237 E CA -0.788 55.672 56.400 0.099 0.000 0.790 237 E CB 1.337 31.114 29.700 0.128 0.000 1.248 237 E HN 0.492 nan 8.360 nan 0.000 0.447 238 D N 2.244 122.645 120.400 0.003 0.000 2.372 238 D HA 0.121 4.761 4.640 -0.000 0.000 0.243 238 D C 0.873 177.124 176.300 -0.082 0.000 1.121 238 D CA 0.290 54.264 54.000 -0.045 0.000 0.898 238 D CB 1.645 42.418 40.800 -0.046 0.000 1.202 238 D HN 0.534 nan 8.370 nan 0.000 0.428 239 A N 2.778 125.494 122.820 -0.173 0.000 1.917 239 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 239 A C 1.975 179.493 177.584 -0.109 0.000 1.182 239 A CA 1.931 53.804 52.037 -0.273 0.000 0.633 239 A CB -0.693 17.868 19.000 -0.731 0.000 0.819 239 A HN 0.693 nan 8.150 nan 0.000 0.448 240 E N 0.093 120.223 120.200 -0.118 0.000 2.058 240 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 240 E C 2.347 178.908 176.600 -0.065 0.000 0.997 240 E CA 1.620 57.975 56.400 -0.075 0.000 0.801 240 E CB -0.332 29.331 29.700 -0.062 0.000 0.746 240 E HN 0.571 nan 8.360 nan 0.000 0.450 241 S N 0.151 115.816 115.700 -0.058 0.000 2.383 241 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 241 S C 1.992 176.540 174.600 -0.088 0.000 1.026 241 S CA 0.727 58.897 58.200 -0.050 0.000 0.981 241 S CB -0.249 62.941 63.200 -0.018 0.000 0.818 241 S HN 0.173 nan 8.310 nan 0.000 0.472 242 I N 1.178 121.674 120.570 -0.123 0.000 2.118 242 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 242 I C 2.193 178.139 176.117 -0.286 0.000 1.070 242 I CA 1.133 62.271 61.300 -0.271 0.000 1.327 242 I CB -0.509 37.216 38.000 -0.459 0.000 1.034 242 I HN 0.159 nan 8.210 nan 0.000 0.405 243 V N 0.851 120.629 119.914 -0.226 0.000 2.323 243 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 243 V C 2.299 178.186 176.094 -0.345 0.000 1.041 243 V CA 1.727 63.831 62.300 -0.328 0.000 1.025 243 V CB -0.422 31.262 31.823 -0.231 0.000 0.656 243 V HN 0.308 nan 8.190 nan 0.000 0.451 244 I N 0.844 121.264 120.570 -0.251 0.000 2.151 244 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 244 I C 2.402 178.278 176.117 -0.403 0.000 1.080 244 I CA 1.737 62.837 61.300 -0.334 0.000 1.339 244 I CB -0.545 37.301 38.000 -0.258 0.000 1.039 244 I HN 0.371 nan 8.210 nan 0.000 0.409 245 N N 0.371 118.962 118.700 -0.181 0.000 2.188 245 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 245 N C 1.782 177.296 175.510 0.007 0.000 1.018 245 N CA 1.034 54.081 53.050 -0.004 0.000 0.858 245 N CB -0.297 38.220 38.487 0.050 0.000 0.989 245 N HN 0.333 nan 8.380 nan 0.000 0.426 246 E N 1.012 121.132 120.200 -0.133 0.000 2.077 246 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 246 E C 2.047 178.586 176.600 -0.101 0.000 0.989 246 E CA 0.633 56.947 56.400 -0.142 0.000 0.800 246 E CB -0.138 29.309 29.700 -0.421 0.000 0.746 246 E HN 0.351 nan 8.360 nan 0.000 0.452 247 R N -0.343 119.985 120.500 -0.287 0.000 2.073 247 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 247 R C 2.420 178.845 176.300 0.208 0.000 1.134 247 R CA 1.302 57.334 56.100 -0.114 0.000 0.952 247 R CB -0.308 29.768 30.300 -0.373 0.000 0.850 247 R HN 0.213 nan 8.270 nan 0.000 0.433 248 Y N 0.110 120.494 120.300 0.141 0.000 2.165 248 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 248 Y C 2.410 178.401 175.900 0.151 0.000 1.155 248 Y CA 0.809 59.010 58.100 0.168 0.000 1.164 248 Y CB -0.944 37.597 38.460 0.136 0.000 0.978 248 Y HN 0.141 nan 8.280 nan 0.000 0.513 249 A N -0.507 122.503 122.820 0.316 0.000 1.898 249 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 249 A C 2.199 179.924 177.584 0.235 0.000 1.181 249 A CA 1.311 53.486 52.037 0.230 0.000 0.620 249 A CB -1.354 17.767 19.000 0.202 0.000 0.819 249 A HN 0.421 nan 8.150 nan 0.000 0.442 250 F N 0.781 120.841 119.950 0.183 0.000 2.069 250 F HA -0.202 4.325 4.527 0.001 0.000 0.298 250 F C 1.952 177.832 175.800 0.135 0.000 1.113 250 F CA 1.981 60.086 58.000 0.176 0.000 1.214 250 F CB -0.303 38.855 39.000 0.264 0.000 0.978 250 F HN 0.183 nan 8.300 nan 0.000 0.474 251 I N 0.260 120.948 120.570 0.197 0.000 2.226 251 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 251 I C 2.523 178.630 176.117 -0.017 0.000 1.100 251 I CA 1.833 63.185 61.300 0.087 0.000 1.374 251 I CB -0.631 37.530 38.000 0.269 0.000 1.057 251 I HN 0.299 nan 8.210 nan 0.000 0.413 252 E N 1.169 121.390 120.200 0.035 0.000 2.058 252 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 252 E C 2.397 178.952 176.600 -0.076 0.000 0.997 252 E CA 1.252 57.648 56.400 -0.007 0.000 0.801 252 E CB 0.077 29.793 29.700 0.026 0.000 0.746 252 E HN 0.406 nan 8.360 nan 0.000 0.450 253 R N 0.010 120.444 120.500 -0.111 0.000 2.073 253 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 253 R C 2.518 178.656 176.300 -0.270 0.000 1.134 253 R CA 1.466 57.464 56.100 -0.169 0.000 0.952 253 R CB -0.526 29.680 30.300 -0.156 0.000 0.850 253 R HN 0.117 nan 8.270 nan 0.000 0.433 254 V N 0.875 120.571 119.914 -0.363 0.000 2.287 254 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 254 V C 2.540 178.516 176.094 -0.197 0.000 1.053 254 V CA 1.801 63.900 62.300 -0.336 0.000 1.027 254 V CB -0.472 31.108 31.823 -0.405 0.000 0.646 254 V HN 0.495 nan 8.190 nan 0.000 0.447 255 C N -0.694 118.526 119.300 -0.133 0.000 2.425 255 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 255 C C 2.807 177.735 174.990 -0.103 0.000 1.280 255 C CA 0.916 59.885 59.018 -0.080 0.000 1.744 255 C CB -1.120 26.596 27.740 -0.040 0.000 1.989 255 C HN 0.614 nan 8.230 nan 0.000 0.491 256 Q N -0.357 119.367 119.800 -0.127 0.000 2.119 256 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 256 Q C 2.390 178.285 176.000 -0.176 0.000 0.972 256 Q CA 1.181 56.906 55.803 -0.130 0.000 0.847 256 Q CB -0.145 28.524 28.738 -0.115 0.000 0.903 256 Q HN 0.585 nan 8.270 nan 0.000 0.433 257 M N -0.038 119.421 119.600 -0.234 0.000 2.117 257 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 257 M C 2.309 178.500 176.300 -0.181 0.000 1.065 257 M CA 1.416 56.551 55.300 -0.274 0.000 1.114 257 M CB -1.115 31.156 32.600 -0.548 0.000 1.361 257 M HN 0.239 nan 8.290 nan 0.000 0.408 258 A N 0.008 122.747 122.820 -0.135 0.000 1.972 258 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 258 A C 1.955 179.468 177.584 -0.119 0.000 1.169 258 A CA 1.611 53.605 52.037 -0.073 0.000 0.635 258 A CB -0.649 18.333 19.000 -0.030 0.000 0.810 258 A HN 0.600 nan 8.150 nan 0.000 0.446 259 E N -0.292 119.801 120.200 -0.179 0.000 2.489 259 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 259 E C 0.262 176.492 176.600 -0.618 0.000 1.057 259 E CA 0.007 56.249 56.400 -0.263 0.000 0.866 259 E CB 0.214 29.848 29.700 -0.111 0.000 0.916 259 E HN 0.357 nan 8.360 nan 0.000 0.500 260 S N 0.407 115.800 115.700 -0.512 0.000 2.452 260 S HA 0.090 4.560 4.470 -0.000 0.000 0.284 260 S C 0.195 174.483 174.600 -0.520 0.000 1.171 260 S CA -0.629 57.302 58.200 -0.449 0.000 1.064 260 S CB 0.273 63.340 63.200 -0.222 0.000 0.967 260 S HN 0.243 nan 8.310 nan 0.000 0.484 261 H N 2.679 121.734 119.070 -0.025 0.000 2.672 261 H HA 0.161 4.717 4.556 -0.000 0.000 0.277 261 H C 0.745 176.050 175.328 -0.038 0.000 1.074 261 H CA 0.059 56.090 56.048 -0.028 0.000 1.173 261 H CB -0.416 29.335 29.762 -0.018 0.000 1.558 261 H HN 0.663 nan 8.280 nan 0.000 0.539 262 T N -0.531 114.024 114.554 0.003 0.000 2.919 262 T HA 0.095 4.445 4.350 -0.000 0.000 0.302 262 T C 0.406 175.049 174.700 -0.095 0.000 1.031 262 T CA -0.663 61.425 62.100 -0.020 0.000 1.127 262 T CB 1.960 70.818 68.868 -0.016 0.000 0.952 262 T HN 0.275 nan 8.240 nan 0.000 0.540 263 E N 1.572 121.669 120.200 -0.171 0.000 2.376 263 E HA 0.041 4.391 4.350 -0.000 0.000 0.266 263 E C -0.713 175.561 176.600 -0.543 0.000 1.009 263 E CA -0.545 55.604 56.400 -0.419 0.000 0.902 263 E CB 0.310 29.623 29.700 -0.645 0.000 0.972 263 E HN 0.531 nan 8.360 nan 0.000 0.439 264 D N 4.576 124.708 120.400 -0.447 0.000 2.347 264 D HA 0.168 4.808 4.640 -0.000 0.000 0.235 264 D C -0.634 175.439 176.300 -0.380 0.000 1.149 264 D CA 0.034 53.843 54.000 -0.319 0.000 0.850 264 D CB 0.275 40.950 40.800 -0.208 0.000 1.061 264 D HN 0.241 nan 8.370 nan 0.000 0.487 265 F N 0.000 119.932 119.950 -0.031 0.000 2.286 265 F HA 0.000 4.527 4.527 0.000 0.000 0.279 265 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 265 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 265 F HN 0.000 nan 8.300 nan 0.000 0.574