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 3gos_1_B DATA FIRST_RESID -1 DATA SEQUENCE QSMQQLQNVI ETAFERRADI TPANVDTVTR EAITHVIDLL DTGALRVAEK DATA SEQUENCE IDGQWVTHQW LKKAVLLSFR INDNQVMEGA ETRYYDKVPM KFAGYDEARF DATA SEQUENCE QREGFRVVPP ATVRKGAFIA RNTVLMPSYV NIGAFVDEGT MVDTWATVGS DATA SEQUENCE CAQIGKNVHL SGGVGIGGVL EPLQANPTII EDNCFVGARS EVVEGVIVEE DATA SEQUENCE GSVISMGVFI GQSTRIYDRE TGEVHYGRVP AGSVVVSGNL PSKDGSYSLY DATA SEQUENCE CAVIVKKVDA KTRSKVGINE LLRTID 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 -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 -1 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 -1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 0 S N 0.391 116.069 115.700 -0.037 0.000 2.372 0 S HA -0.261 4.209 4.470 -0.001 0.000 0.227 0 S C 1.863 176.435 174.600 -0.047 0.000 1.044 0 S CA 2.097 60.284 58.200 -0.021 0.000 1.050 0 S CB -0.365 62.839 63.200 0.006 0.000 0.901 0 S HN 0.512 nan 8.310 nan 0.000 0.447 1 M N 0.429 119.991 119.600 -0.064 0.000 2.175 1 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 1 M C 2.318 178.486 176.300 -0.221 0.000 1.063 1 M CA 1.553 56.791 55.300 -0.102 0.000 1.119 1 M CB -0.231 32.330 32.600 -0.065 0.000 1.377 1 M HN 0.471 nan 8.290 nan 0.000 0.415 2 Q N -0.191 119.491 119.800 -0.196 0.000 2.084 2 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 2 Q C 1.962 177.824 176.000 -0.230 0.000 0.978 2 Q CA 1.809 57.464 55.803 -0.247 0.000 0.844 2 Q CB -0.184 28.453 28.738 -0.168 0.000 0.898 2 Q HN 0.663 nan 8.270 nan 0.000 0.426 3 Q N 0.240 119.953 119.800 -0.146 0.000 2.172 3 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 3 Q C 2.135 178.071 176.000 -0.105 0.000 0.964 3 Q CA 0.654 56.394 55.803 -0.105 0.000 0.855 3 Q CB 0.003 28.708 28.738 -0.055 0.000 0.918 3 Q HN 0.373 nan 8.270 nan 0.000 0.444 4 L N 0.717 121.871 121.223 -0.116 0.000 2.017 4 L HA -0.268 4.071 4.340 -0.001 0.000 0.208 4 L C 2.631 179.429 176.870 -0.120 0.000 1.073 4 L CA 1.639 56.442 54.840 -0.062 0.000 0.745 4 L CB -0.293 41.745 42.059 -0.034 0.000 0.894 4 L HN 0.384 nan 8.230 nan 0.000 0.432 5 Q N -0.319 119.207 119.800 -0.455 0.000 2.124 5 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 5 Q C 1.949 177.762 176.000 -0.312 0.000 0.977 5 Q CA 1.575 56.922 55.803 -0.761 0.000 0.850 5 Q CB 0.008 27.853 28.738 -1.488 0.000 0.901 5 Q HN 0.457 nan 8.270 nan 0.000 0.429 6 N N -0.132 118.425 118.700 -0.238 0.000 2.036 6 N HA -0.170 4.570 4.740 -0.001 0.000 0.195 6 N C 1.823 177.307 175.510 -0.043 0.000 1.037 6 N CA 1.718 54.694 53.050 -0.122 0.000 0.855 6 N CB -0.310 38.118 38.487 -0.098 0.000 1.033 6 N HN 0.137 nan 8.380 nan 0.000 0.423 7 V N 2.124 122.026 119.914 -0.019 0.000 2.282 7 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 7 V C 2.386 178.521 176.094 0.069 0.000 1.057 7 V CA 1.183 63.501 62.300 0.029 0.000 1.032 7 V CB -0.406 31.442 31.823 0.042 0.000 0.645 7 V HN 0.248 nan 8.190 nan 0.000 0.447 8 I N 0.004 120.635 120.570 0.101 0.000 2.179 8 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 8 I C 2.532 178.744 176.117 0.159 0.000 1.088 8 I CA 1.758 63.158 61.300 0.167 0.000 1.357 8 I CB -1.212 36.968 38.000 0.301 0.000 1.051 8 I HN 0.379 nan 8.210 nan 0.000 0.409 9 E N 0.365 120.624 120.200 0.099 0.000 2.150 9 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 9 E C 2.158 178.834 176.600 0.126 0.000 0.985 9 E CA 1.485 57.945 56.400 0.101 0.000 0.814 9 E CB 0.011 29.726 29.700 0.025 0.000 0.752 9 E HN 0.374 nan 8.360 nan 0.000 0.466 10 T N -0.107 114.496 114.554 0.083 0.000 2.770 10 T HA -0.099 4.251 4.350 -0.001 0.000 0.263 10 T C 1.879 176.630 174.700 0.085 0.000 1.039 10 T CA 1.136 63.277 62.100 0.068 0.000 1.142 10 T CB -0.297 68.593 68.868 0.037 0.000 0.868 10 T HN 0.268 nan 8.240 nan 0.000 0.435 11 A N 0.909 123.788 122.820 0.099 0.000 1.902 11 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 11 A C 2.020 179.670 177.584 0.109 0.000 1.181 11 A CA 1.383 53.475 52.037 0.092 0.000 0.623 11 A CB -1.021 18.037 19.000 0.097 0.000 0.818 11 A HN 0.488 nan 8.150 nan 0.000 0.443 12 F N 1.060 121.028 119.950 0.030 0.000 2.171 12 F HA -0.065 4.461 4.527 -0.001 0.000 0.300 12 F C 2.702 178.517 175.800 0.025 0.000 1.090 12 F CA 2.163 60.180 58.000 0.029 0.000 1.293 12 F CB -0.425 38.599 39.000 0.039 0.000 1.013 12 F HN 0.370 nan 8.300 nan 0.000 0.486 13 E N 1.412 121.698 120.200 0.143 0.000 2.204 13 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 13 E C 1.794 178.378 176.600 -0.027 0.000 0.990 13 E CA 1.439 57.877 56.400 0.063 0.000 0.821 13 E CB -1.016 28.732 29.700 0.080 0.000 0.750 13 E HN 0.666 nan 8.360 nan 0.000 0.477 14 R N 0.117 120.598 120.500 -0.031 0.000 2.609 14 R HA 0.237 4.577 4.340 -0.001 0.000 0.326 14 R C 1.819 178.069 176.300 -0.083 0.000 1.090 14 R CA 0.098 56.171 56.100 -0.045 0.000 1.072 14 R CB -0.070 30.223 30.300 -0.012 0.000 1.330 14 R HN 0.401 nan 8.270 nan 0.000 0.572 15 R N 0.125 120.519 120.500 -0.178 0.000 2.152 15 R HA -0.028 4.311 4.340 -0.001 0.000 0.232 15 R C 1.623 177.838 176.300 -0.141 0.000 1.117 15 R CA 1.440 57.411 56.100 -0.215 0.000 0.981 15 R CB -0.358 29.646 30.300 -0.493 0.000 0.870 15 R HN 0.230 nan 8.270 nan 0.000 0.451 16 A N 1.757 124.501 122.820 -0.127 0.000 1.978 16 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 16 A C 0.973 178.529 177.584 -0.048 0.000 1.170 16 A CA 1.769 53.758 52.037 -0.080 0.000 0.636 16 A CB -0.193 18.769 19.000 -0.064 0.000 0.810 16 A HN 0.379 nan 8.150 nan 0.000 0.448 17 D N -0.956 119.419 120.400 -0.041 0.000 2.368 17 D HA 0.268 4.908 4.640 -0.001 0.000 0.218 17 D C -0.136 176.156 176.300 -0.014 0.000 1.112 17 D CA 0.031 54.018 54.000 -0.021 0.000 0.834 17 D CB 0.162 40.952 40.800 -0.016 0.000 0.953 17 D HN 0.413 nan 8.370 nan 0.000 0.505 18 I N 1.254 121.812 120.570 -0.020 0.000 2.331 18 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 18 I C 0.641 176.760 176.117 0.005 0.000 0.998 18 I CA -0.151 61.147 61.300 -0.005 0.000 1.267 18 I CB 1.408 39.406 38.000 -0.004 0.000 1.386 18 I HN -0.142 nan 8.210 nan 0.000 0.476 19 T N 2.385 116.947 114.554 0.013 0.000 2.812 19 T HA 0.453 4.802 4.350 -0.001 0.000 0.294 19 T C -2.479 172.236 174.700 0.024 0.000 1.159 19 T CA -1.761 60.350 62.100 0.020 0.000 1.008 19 T CB 1.983 70.861 68.868 0.017 0.000 1.289 19 T HN 0.117 nan 8.240 nan 0.000 0.514 20 P HA 0.149 nan 4.420 nan 0.000 0.218 20 P C 1.213 178.528 177.300 0.025 0.000 1.149 20 P CA 1.167 64.284 63.100 0.029 0.000 0.817 20 P CB -0.141 31.577 31.700 0.029 0.000 0.785 21 A N -0.567 122.267 122.820 0.023 0.000 2.238 21 A HA -0.006 4.313 4.320 -0.001 0.000 0.210 21 A C 1.346 178.941 177.584 0.018 0.000 1.179 21 A CA 0.698 52.748 52.037 0.021 0.000 0.827 21 A CB -0.954 18.058 19.000 0.021 0.000 0.856 21 A HN 0.268 nan 8.150 nan 0.000 0.488 22 N N -1.284 117.426 118.700 0.017 0.000 2.273 22 N HA 0.129 4.869 4.740 -0.001 0.000 0.192 22 N C 0.198 175.718 175.510 0.016 0.000 1.132 22 N CA 0.137 53.196 53.050 0.015 0.000 0.887 22 N CB -0.153 38.341 38.487 0.012 0.000 1.048 22 N HN 0.078 nan 8.380 nan 0.000 0.490 23 V N 2.876 122.802 119.914 0.020 0.000 2.599 23 V HA 0.014 4.134 4.120 -0.001 0.000 0.300 23 V C -0.434 175.673 176.094 0.022 0.000 1.034 23 V CA -0.505 61.808 62.300 0.022 0.000 1.115 23 V CB -0.286 31.554 31.823 0.027 0.000 0.934 23 V HN 0.444 nan 8.190 nan 0.000 0.485 24 D N 3.744 124.158 120.400 0.022 0.000 2.368 24 D HA 0.093 4.732 4.640 -0.001 0.000 0.240 24 D C 1.276 177.591 176.300 0.025 0.000 1.169 24 D CA 0.328 54.341 54.000 0.021 0.000 0.906 24 D CB 0.696 41.507 40.800 0.020 0.000 1.187 24 D HN 0.642 nan 8.370 nan 0.000 0.435 25 T N -1.024 113.543 114.554 0.022 0.000 2.803 25 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 25 T C 1.856 176.572 174.700 0.028 0.000 1.052 25 T CA 0.954 63.067 62.100 0.023 0.000 1.136 25 T CB -0.586 68.293 68.868 0.018 0.000 0.864 25 T HN 0.275 nan 8.240 nan 0.000 0.467 26 V N 1.797 121.728 119.914 0.028 0.000 2.358 26 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 26 V C 3.001 179.122 176.094 0.045 0.000 1.047 26 V CA 2.251 64.572 62.300 0.034 0.000 1.035 26 V CB -1.102 30.738 31.823 0.028 0.000 0.658 26 V HN 0.561 nan 8.190 nan 0.000 0.452 27 T N -0.386 114.193 114.554 0.043 0.000 2.737 27 T HA -0.200 4.149 4.350 -0.001 0.000 0.265 27 T C 2.009 176.742 174.700 0.056 0.000 1.038 27 T CA 1.771 63.902 62.100 0.051 0.000 1.144 27 T CB -0.233 68.663 68.868 0.045 0.000 0.866 27 T HN 0.431 nan 8.240 nan 0.000 0.434 28 R N 1.295 121.823 120.500 0.047 0.000 2.080 28 R HA -0.135 4.205 4.340 -0.001 0.000 0.236 28 R C 2.242 178.574 176.300 0.054 0.000 1.137 28 R CA 1.899 58.027 56.100 0.046 0.000 0.943 28 R CB -0.202 30.120 30.300 0.037 0.000 0.846 28 R HN 0.469 nan 8.270 nan 0.000 0.431 29 E N 0.067 120.298 120.200 0.051 0.000 2.118 29 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 29 E C 2.015 178.676 176.600 0.103 0.000 0.992 29 E CA 1.163 57.598 56.400 0.058 0.000 0.804 29 E CB -0.167 29.556 29.700 0.038 0.000 0.741 29 E HN 0.540 nan 8.360 nan 0.000 0.458 30 A N 1.384 124.269 122.820 0.108 0.000 1.902 30 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 30 A C 2.202 179.867 177.584 0.135 0.000 1.181 30 A CA 1.132 53.255 52.037 0.142 0.000 0.623 30 A CB -0.593 18.472 19.000 0.108 0.000 0.818 30 A HN 0.133 nan 8.150 nan 0.000 0.443 31 I N -0.595 120.033 120.570 0.097 0.000 2.286 31 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 31 I C 2.513 178.669 176.117 0.066 0.000 1.115 31 I CA 1.721 63.063 61.300 0.071 0.000 1.392 31 I CB -0.459 37.572 38.000 0.050 0.000 1.065 31 I HN 0.237 nan 8.210 nan 0.000 0.418 32 T N -1.199 113.404 114.554 0.083 0.000 2.857 32 T HA -0.195 4.154 4.350 -0.001 0.000 0.266 32 T C 1.919 176.693 174.700 0.122 0.000 1.048 32 T CA 1.192 63.337 62.100 0.076 0.000 1.139 32 T CB -0.302 68.601 68.868 0.058 0.000 0.874 32 T HN 0.336 nan 8.240 nan 0.000 0.455 33 H N 1.432 120.516 119.070 0.025 0.000 2.293 33 H HA -0.014 4.541 4.556 -0.001 0.000 0.300 33 H C 2.183 177.526 175.328 0.025 0.000 1.082 33 H CA 1.195 57.261 56.048 0.028 0.000 1.308 33 H CB -0.752 29.035 29.762 0.041 0.000 1.375 33 H HN 0.137 nan 8.280 nan 0.000 0.495 34 V N 1.265 121.214 119.914 0.058 0.000 2.282 34 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 34 V C 2.735 178.802 176.094 -0.045 0.000 1.057 34 V CA 1.810 64.076 62.300 -0.058 0.000 1.032 34 V CB -0.603 31.167 31.823 -0.090 0.000 0.645 34 V HN 0.357 nan 8.190 nan 0.000 0.447 35 I N 0.120 120.684 120.570 -0.010 0.000 2.286 35 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 35 I C 2.280 178.410 176.117 0.022 0.000 1.115 35 I CA 1.444 62.735 61.300 -0.014 0.000 1.392 35 I CB -1.426 36.570 38.000 -0.008 0.000 1.065 35 I HN 0.354 nan 8.210 nan 0.000 0.418 36 D N 0.818 121.256 120.400 0.065 0.000 2.144 36 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 36 D C 2.428 178.779 176.300 0.085 0.000 0.984 36 D CA 1.055 55.106 54.000 0.085 0.000 0.834 36 D CB -0.026 40.844 40.800 0.116 0.000 0.955 36 D HN 0.315 nan 8.370 nan 0.000 0.465 37 L N 0.100 121.367 121.223 0.073 0.000 2.179 37 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 37 L C 2.527 179.403 176.870 0.010 0.000 1.096 37 L CA 0.321 55.182 54.840 0.034 0.000 0.779 37 L CB -0.181 41.867 42.059 -0.018 0.000 0.922 37 L HN 0.001 nan 8.230 nan 0.000 0.443 38 L N -0.279 120.941 121.223 -0.004 0.000 2.083 38 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 38 L C 2.120 179.041 176.870 0.085 0.000 1.083 38 L CA 1.425 56.277 54.840 0.021 0.000 0.752 38 L CB -0.452 41.594 42.059 -0.021 0.000 0.899 38 L HN 0.287 nan 8.230 nan 0.000 0.433 39 D N -0.471 119.972 120.400 0.073 0.000 2.178 39 D HA -0.178 4.461 4.640 -0.001 0.000 0.202 39 D C 1.926 178.349 176.300 0.205 0.000 0.974 39 D CA 1.562 55.622 54.000 0.099 0.000 0.841 39 D CB 0.241 41.079 40.800 0.064 0.000 0.953 39 D HN 0.288 nan 8.370 nan 0.000 0.478 40 T N -3.950 110.702 114.554 0.163 0.000 3.107 40 T HA 0.317 4.666 4.350 -0.001 0.000 0.249 40 T C 1.625 176.286 174.700 -0.064 0.000 1.096 40 T CA 0.446 62.657 62.100 0.185 0.000 1.012 40 T CB 0.311 69.240 68.868 0.102 0.000 0.977 40 T HN 0.202 nan 8.240 nan 0.000 0.527 41 G N 0.788 109.482 108.800 -0.177 0.000 2.168 41 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.263 41 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.263 41 G C 1.118 175.870 174.900 -0.247 0.000 0.977 41 G CA 0.162 44.908 45.100 -0.589 0.000 0.659 41 G HN 1.065 nan 8.290 nan 0.000 0.533 42 A N -0.936 121.807 122.820 -0.128 0.000 1.969 42 A HA 0.547 4.867 4.320 -0.001 0.000 0.218 42 A C 1.318 178.873 177.584 -0.049 0.000 1.169 42 A CA 1.401 53.396 52.037 -0.069 0.000 0.635 42 A CB 0.045 19.027 19.000 -0.028 0.000 0.810 42 A HN 0.750 nan 8.150 nan 0.000 0.445 43 L N -0.927 120.270 121.223 -0.043 0.000 2.303 43 L HA 0.605 4.945 4.340 -0.001 0.000 0.266 43 L C -0.142 176.717 176.870 -0.018 0.000 1.011 43 L CA -1.118 53.683 54.840 -0.065 0.000 0.818 43 L CB 1.875 43.859 42.059 -0.126 0.000 1.326 43 L HN 0.492 nan 8.230 nan 0.000 0.435 44 R N 0.024 120.498 120.500 -0.045 0.000 2.643 44 R HA 0.435 4.774 4.340 -0.001 0.000 0.269 44 R C -0.435 175.874 176.300 0.015 0.000 1.037 44 R CA -0.865 55.227 56.100 -0.013 0.000 0.894 44 R CB 1.435 31.599 30.300 -0.227 0.000 1.238 44 R HN 0.218 nan 8.270 nan 0.000 0.459 45 V N 0.516 120.431 119.914 0.001 0.000 2.358 45 V HA -0.017 4.102 4.120 -0.001 0.000 0.246 45 V C 1.009 177.102 176.094 -0.000 0.000 1.047 45 V CA 2.118 64.406 62.300 -0.020 0.000 1.035 45 V CB -0.484 31.308 31.823 -0.051 0.000 0.658 45 V HN 0.834 nan 8.190 nan 0.000 0.452 46 A N 0.219 123.043 122.820 0.007 0.000 2.380 46 A HA 0.762 5.082 4.320 -0.001 0.000 0.315 46 A C -0.403 177.296 177.584 0.193 0.000 1.101 46 A CA -0.538 51.517 52.037 0.031 0.000 0.771 46 A CB 1.487 20.538 19.000 0.085 0.000 1.287 46 A HN 0.459 nan 8.150 nan 0.000 0.436 47 E N 0.852 121.119 120.200 0.112 0.000 2.433 47 E HA 0.487 4.837 4.350 -0.001 0.000 0.278 47 E C -1.390 174.903 176.600 -0.511 0.000 0.976 47 E CA -0.932 55.404 56.400 -0.106 0.000 0.793 47 E CB 1.511 31.164 29.700 -0.079 0.000 1.311 47 E HN 0.433 nan 8.360 nan 0.000 0.460 48 K N 2.435 122.248 120.400 -0.979 0.000 2.264 48 K HA 0.329 4.648 4.320 -0.001 0.000 0.277 48 K C -0.927 175.363 176.600 -0.517 0.000 1.067 48 K CA -0.602 55.014 56.287 -1.120 0.000 0.900 48 K CB 0.598 32.228 32.500 -1.450 0.000 1.124 48 K HN 0.394 nan 8.250 nan 0.000 0.469 49 I N 4.175 124.536 120.570 -0.348 0.000 2.418 49 I HA 0.132 4.302 4.170 -0.001 0.000 0.287 49 I C -0.300 175.726 176.117 -0.151 0.000 1.008 49 I CA -0.313 60.875 61.300 -0.187 0.000 1.104 49 I CB 1.552 39.490 38.000 -0.103 0.000 1.264 49 I HN 0.810 nan 8.210 nan 0.000 0.438 50 D N 5.344 125.671 120.400 -0.123 0.000 2.751 50 D HA -0.195 4.444 4.640 -0.001 0.000 0.233 50 D C 1.241 177.483 176.300 -0.096 0.000 1.149 50 D CA 1.505 55.452 54.000 -0.088 0.000 0.682 50 D CB -0.865 39.900 40.800 -0.059 0.000 1.068 50 D HN 1.143 nan 8.370 nan 0.000 0.429 51 G N -1.088 107.628 108.800 -0.139 0.000 2.179 51 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 51 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 51 G C 0.081 174.900 174.900 -0.134 0.000 0.977 51 G CA 0.526 45.548 45.100 -0.130 0.000 0.641 51 G HN 0.425 nan 8.290 nan 0.000 0.533 52 Q N -1.125 118.581 119.800 -0.156 0.000 2.377 52 Q HA 0.521 4.861 4.340 -0.001 0.000 0.271 52 Q C -0.768 175.123 176.000 -0.183 0.000 1.077 52 Q CA -0.962 54.785 55.803 -0.094 0.000 0.820 52 Q CB 1.241 29.963 28.738 -0.026 0.000 1.347 52 Q HN 0.323 nan 8.270 nan 0.000 0.444 53 W N 1.402 122.673 121.300 -0.048 0.000 2.368 53 W HA 0.324 4.983 4.660 -0.001 0.000 0.316 53 W C -0.116 176.342 176.519 -0.102 0.000 1.375 53 W CA -0.114 57.186 57.345 -0.075 0.000 1.261 53 W CB 0.700 30.121 29.460 -0.065 0.000 1.298 53 W HN 0.175 nan 8.180 nan 0.000 0.539 54 V N 4.258 124.189 119.914 0.027 0.000 2.435 54 V HA 0.381 4.500 4.120 -0.001 0.000 0.290 54 V C 0.130 176.079 176.094 -0.243 0.000 1.030 54 V CA -0.789 61.448 62.300 -0.105 0.000 0.881 54 V CB 1.651 33.375 31.823 -0.164 0.000 0.983 54 V HN 0.383 nan 8.190 nan 0.000 0.445 55 T N 4.421 118.856 114.554 -0.200 0.000 2.749 55 T HA 0.384 4.733 4.350 -0.001 0.000 0.287 55 T C -0.278 174.278 174.700 -0.240 0.000 0.970 55 T CA -0.349 61.623 62.100 -0.212 0.000 0.980 55 T CB 0.067 68.888 68.868 -0.079 0.000 0.924 55 T HN 0.604 nan 8.240 nan 0.000 0.456 56 H N 3.848 122.912 119.070 -0.010 0.000 2.872 56 H HA 0.179 4.735 4.556 -0.001 0.000 0.273 56 H C 1.195 176.479 175.328 -0.073 0.000 1.205 56 H CA -0.244 55.801 56.048 -0.004 0.000 1.342 56 H CB 0.679 30.413 29.762 -0.046 0.000 1.469 56 H HN 0.738 nan 8.280 nan 0.000 0.487 57 Q N 2.463 122.316 119.800 0.089 0.000 2.173 57 Q HA -0.169 4.170 4.340 -0.001 0.000 0.208 57 Q C 1.806 177.794 176.000 -0.019 0.000 0.989 57 Q CA 1.675 57.482 55.803 0.005 0.000 0.872 57 Q CB 0.004 28.750 28.738 0.015 0.000 0.909 57 Q HN 0.801 nan 8.270 nan 0.000 0.420 58 W N -0.012 121.238 121.300 -0.082 0.000 2.678 58 W HA -0.023 4.636 4.660 -0.001 0.000 0.256 58 W C 0.952 177.399 176.519 -0.120 0.000 1.280 58 W CA 0.296 57.562 57.345 -0.131 0.000 1.345 58 W CB -0.577 28.826 29.460 -0.096 0.000 1.118 58 W HN 0.089 nan 8.180 nan 0.000 0.629 59 L N 1.472 122.233 121.223 -0.769 0.000 2.109 59 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 59 L C 2.782 179.428 176.870 -0.374 0.000 1.086 59 L CA 1.305 55.693 54.840 -0.753 0.000 0.760 59 L CB -0.716 40.930 42.059 -0.689 0.000 0.910 59 L HN -0.187 nan 8.230 nan 0.000 0.437 60 K N 0.581 120.820 120.400 -0.268 0.000 2.097 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 60 K C 2.080 178.541 176.600 -0.231 0.000 1.049 60 K CA 1.211 57.377 56.287 -0.203 0.000 0.933 60 K CB -0.135 32.275 32.500 -0.150 0.000 0.717 60 K HN 0.302 nan 8.250 nan 0.000 0.442 61 K N 0.772 120.978 120.400 -0.322 0.000 2.032 61 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 61 K C 2.266 178.800 176.600 -0.110 0.000 1.048 61 K CA 1.447 57.484 56.287 -0.417 0.000 0.927 61 K CB -0.230 31.893 32.500 -0.628 0.000 0.712 61 K HN 0.136 nan 8.250 nan 0.000 0.441 62 A N 0.935 123.675 122.820 -0.134 0.000 1.902 62 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 62 A C 2.380 179.864 177.584 -0.166 0.000 1.181 62 A CA 1.523 53.500 52.037 -0.099 0.000 0.623 62 A CB -0.635 18.267 19.000 -0.163 0.000 0.818 62 A HN 0.082 nan 8.150 nan 0.000 0.443 63 V N 0.022 119.789 119.914 -0.245 0.000 2.270 63 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 63 V C 2.562 178.246 176.094 -0.684 0.000 1.043 63 V CA 1.890 63.961 62.300 -0.382 0.000 1.014 63 V CB -0.844 30.802 31.823 -0.295 0.000 0.645 63 V HN 0.572 nan 8.190 nan 0.000 0.447 64 L N -0.634 120.339 121.223 -0.417 0.000 2.013 64 L HA -0.254 4.086 4.340 -0.001 0.000 0.212 64 L C 2.437 179.189 176.870 -0.198 0.000 1.073 64 L CA 1.703 56.363 54.840 -0.299 0.000 0.753 64 L CB -0.570 41.559 42.059 0.116 0.000 0.890 64 L HN 0.305 nan 8.230 nan 0.000 0.432 65 L N -0.536 120.658 121.223 -0.049 0.000 2.131 65 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 65 L C 2.825 179.674 176.870 -0.035 0.000 1.092 65 L CA 1.389 56.241 54.840 0.021 0.000 0.759 65 L CB -0.510 41.604 42.059 0.092 0.000 0.903 65 L HN 0.423 nan 8.230 nan 0.000 0.435 66 S N -0.494 115.115 115.700 -0.152 0.000 2.423 66 S HA -0.144 4.325 4.470 -0.001 0.000 0.231 66 S C 1.896 176.552 174.600 0.092 0.000 1.014 66 S CA 0.783 58.941 58.200 -0.070 0.000 0.965 66 S CB -0.784 62.353 63.200 -0.106 0.000 0.785 66 S HN 0.409 nan 8.310 nan 0.000 0.495 67 F N 1.415 121.382 119.950 0.028 0.000 2.113 67 F HA 0.078 4.605 4.527 -0.001 0.000 0.297 67 F C 3.151 178.958 175.800 0.012 0.000 1.103 67 F CA 0.848 58.858 58.000 0.016 0.000 1.248 67 F CB -0.212 38.802 39.000 0.022 0.000 0.999 67 F HN 0.153 nan 8.300 nan 0.000 0.475 68 R N 1.082 121.703 120.500 0.201 0.000 2.115 68 R HA -0.110 4.229 4.340 -0.001 0.000 0.230 68 R C 1.994 178.341 176.300 0.079 0.000 1.111 68 R CA 1.360 57.529 56.100 0.115 0.000 0.976 68 R CB -0.281 30.061 30.300 0.070 0.000 0.870 68 R HN 0.469 nan 8.270 nan 0.000 0.445 69 I N -2.062 118.553 120.570 0.074 0.000 3.793 69 I HA 0.174 4.343 4.170 -0.001 0.000 0.315 69 I C -0.507 175.642 176.117 0.053 0.000 1.275 69 I CA -0.045 61.288 61.300 0.054 0.000 1.214 69 I CB 0.157 38.185 38.000 0.047 0.000 1.018 69 I HN -0.124 nan 8.210 nan 0.000 0.439 70 N N 2.080 120.820 118.700 0.066 0.000 2.321 70 N HA 0.298 5.038 4.740 -0.001 0.000 0.299 70 N C -1.089 174.436 175.510 0.025 0.000 1.048 70 N CA -0.444 52.635 53.050 0.047 0.000 0.836 70 N CB 1.755 40.276 38.487 0.057 0.000 1.269 70 N HN 0.105 nan 8.380 nan 0.000 0.486 71 D N 0.679 121.081 120.400 0.004 0.000 2.304 71 D HA 0.132 4.772 4.640 -0.001 0.000 0.247 71 D C 0.149 176.389 176.300 -0.100 0.000 1.089 71 D CA -0.011 53.974 54.000 -0.024 0.000 0.910 71 D CB 0.957 41.756 40.800 -0.001 0.000 1.199 71 D HN 0.267 nan 8.370 nan 0.000 0.426 72 N N 1.810 120.386 118.700 -0.207 0.000 2.407 72 N HA -0.048 4.691 4.740 -0.001 0.000 0.250 72 N C 0.041 175.265 175.510 -0.476 0.000 1.236 72 N CA 0.527 53.268 53.050 -0.515 0.000 0.879 72 N CB 0.862 38.746 38.487 -1.005 0.000 1.088 72 N HN 0.459 nan 8.380 nan 0.000 0.450 73 Q N 0.618 120.172 119.800 -0.411 0.000 2.394 73 Q HA 0.392 4.732 4.340 -0.001 0.000 0.273 73 Q C -1.268 174.771 176.000 0.066 0.000 1.089 73 Q CA -0.868 54.885 55.803 -0.083 0.000 0.812 73 Q CB 1.541 30.268 28.738 -0.018 0.000 1.353 73 Q HN 0.284 nan 8.270 nan 0.000 0.438 74 V N 3.911 123.993 119.914 0.280 0.000 2.655 74 V HA 0.159 4.279 4.120 -0.001 0.000 0.300 74 V C 0.056 176.263 176.094 0.187 0.000 1.044 74 V CA 0.487 62.965 62.300 0.297 0.000 1.095 74 V CB 0.493 32.438 31.823 0.203 0.000 0.952 74 V HN 0.795 nan 8.190 nan 0.000 0.485 75 M N 4.192 123.923 119.600 0.219 0.000 2.125 75 M HA 0.423 4.903 4.480 -0.001 0.000 0.321 75 M C -0.405 176.028 176.300 0.222 0.000 0.983 75 M CA -0.587 54.849 55.300 0.228 0.000 0.934 75 M CB 1.645 34.413 32.600 0.279 0.000 1.542 75 M HN 0.510 nan 8.290 nan 0.000 0.424 76 E N 2.101 122.389 120.200 0.147 0.000 2.366 76 E HA 0.135 4.484 4.350 -0.001 0.000 0.266 76 E C 0.750 177.436 176.600 0.143 0.000 1.015 76 E CA 0.193 56.649 56.400 0.093 0.000 0.906 76 E CB 0.975 30.717 29.700 0.070 0.000 0.979 76 E HN 0.984 nan 8.360 nan 0.000 0.443 77 G N 1.241 110.063 108.800 0.037 0.000 3.735 77 G HA2 0.376 4.336 3.960 -0.001 0.000 0.283 77 G HA3 0.376 4.336 3.960 -0.001 0.000 0.283 77 G C 0.782 175.710 174.900 0.048 0.000 1.007 77 G CA 0.608 45.772 45.100 0.108 0.000 0.821 77 G HN 0.675 nan 8.290 nan 0.000 0.505 78 A N 1.342 124.178 122.820 0.026 0.000 2.574 78 A HA -0.288 4.032 4.320 -0.001 0.000 0.314 78 A C 1.924 179.501 177.584 -0.012 0.000 1.995 78 A CA 1.808 53.857 52.037 0.020 0.000 1.012 78 A CB -1.458 17.570 19.000 0.046 0.000 1.432 78 A HN 0.842 nan 8.150 nan 0.000 0.667 79 E N 0.861 121.053 120.200 -0.013 0.000 2.435 79 E HA 0.224 4.573 4.350 -0.001 0.000 0.195 79 E C 0.791 177.348 176.600 -0.071 0.000 1.029 79 E CA 1.802 58.185 56.400 -0.028 0.000 0.865 79 E CB 0.005 29.702 29.700 -0.006 0.000 0.833 79 E HN 1.005 nan 8.360 nan 0.000 0.510 80 T N -0.542 113.930 114.554 -0.136 0.000 2.787 80 T HA 0.574 4.923 4.350 -0.001 0.000 0.297 80 T C -1.372 173.092 174.700 -0.393 0.000 1.221 80 T CA -0.782 61.170 62.100 -0.246 0.000 1.006 80 T CB 1.600 70.299 68.868 -0.282 0.000 1.328 80 T HN -0.022 nan 8.240 nan 0.000 0.509 81 R N 0.683 120.918 120.500 -0.443 0.000 2.807 81 R HA 0.604 4.943 4.340 -0.001 0.000 0.276 81 R C -1.358 174.635 176.300 -0.513 0.000 0.979 81 R CA -0.688 55.158 56.100 -0.423 0.000 0.928 81 R CB 1.720 31.928 30.300 -0.154 0.000 1.191 81 R HN 0.562 nan 8.270 nan 0.000 0.471 82 Y N -0.112 120.235 120.300 0.079 0.000 2.650 82 Y HA 0.457 5.007 4.550 -0.001 0.000 0.331 82 Y C -0.649 175.367 175.900 0.195 0.000 1.082 82 Y CA -0.988 57.173 58.100 0.102 0.000 1.171 82 Y CB 1.141 39.642 38.460 0.070 0.000 1.326 82 Y HN 0.459 nan 8.280 nan 0.000 0.513 83 Y N 1.332 121.737 120.300 0.175 0.000 2.379 83 Y HA 0.424 4.974 4.550 -0.001 0.000 0.342 83 Y C -1.719 174.217 175.900 0.060 0.000 1.126 83 Y CA -1.091 57.063 58.100 0.090 0.000 1.310 83 Y CB 0.742 39.232 38.460 0.050 0.000 1.115 83 Y HN 0.775 nan 8.280 nan 0.000 0.505 84 D N 1.741 121.997 120.400 -0.241 0.000 2.615 84 D HA 0.378 5.017 4.640 -0.001 0.000 0.267 84 D C -0.312 175.855 176.300 -0.221 0.000 1.236 84 D CA -0.489 53.377 54.000 -0.224 0.000 0.839 84 D CB 1.554 42.304 40.800 -0.083 0.000 1.380 84 D HN 0.430 nan 8.370 nan 0.000 0.433 85 K N -0.308 119.992 120.400 -0.165 0.000 2.358 85 K HA 0.353 4.673 4.320 -0.001 0.000 0.200 85 K C -0.376 176.216 176.600 -0.014 0.000 1.030 85 K CA -0.199 56.028 56.287 -0.099 0.000 1.097 85 K CB 0.761 33.211 32.500 -0.084 0.000 0.862 85 K HN 0.043 nan 8.250 nan 0.000 0.534 86 V N 4.524 124.430 119.914 -0.013 0.000 2.350 86 V HA 0.292 4.411 4.120 -0.001 0.000 0.276 86 V C -2.165 173.938 176.094 0.014 0.000 1.028 86 V CA -2.039 60.287 62.300 0.042 0.000 0.860 86 V CB 0.964 32.824 31.823 0.062 0.000 0.990 86 V HN 0.171 nan 8.190 nan 0.000 0.453 87 P HA 0.315 nan 4.420 nan 0.000 0.274 87 P C -0.801 176.487 177.300 -0.021 0.000 1.256 87 P CA -0.598 62.505 63.100 0.005 0.000 0.795 87 P CB 0.658 32.367 31.700 0.015 0.000 1.038 88 M N 1.015 120.602 119.600 -0.023 0.000 2.188 88 M HA 0.190 4.669 4.480 -0.001 0.000 0.357 88 M C 1.638 177.867 176.300 -0.118 0.000 1.204 88 M CA -0.333 54.929 55.300 -0.062 0.000 1.095 88 M CB 0.576 33.173 32.600 -0.006 0.000 1.604 88 M HN 0.506 nan 8.290 nan 0.000 0.464 89 K N 2.369 122.586 120.400 -0.306 0.000 2.044 89 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 89 K C 0.774 177.129 176.600 -0.408 0.000 1.049 89 K CA 2.005 58.001 56.287 -0.485 0.000 0.927 89 K CB 0.098 32.019 32.500 -0.965 0.000 0.713 89 K HN 0.476 nan 8.250 nan 0.000 0.443 90 F N 0.189 120.090 119.950 -0.082 0.000 2.776 90 F HA 0.280 4.807 4.527 -0.000 0.000 0.300 90 F C 2.012 177.860 175.800 0.081 0.000 1.116 90 F CA 0.039 57.977 58.000 -0.104 0.000 1.375 90 F CB -0.465 38.510 39.000 -0.041 0.000 1.109 90 F HN 0.064 nan 8.300 nan 0.000 0.585 91 A N 0.565 123.503 122.820 0.198 0.000 1.971 91 A HA -0.193 4.127 4.320 -0.001 0.000 0.222 91 A C 2.535 180.225 177.584 0.177 0.000 1.182 91 A CA 2.278 54.415 52.037 0.167 0.000 0.649 91 A CB -1.283 17.779 19.000 0.105 0.000 0.818 91 A HN 0.423 nan 8.150 nan 0.000 0.458 92 G N -3.309 105.605 108.800 0.191 0.000 2.762 92 G HA2 0.287 4.247 3.960 -0.001 0.000 0.209 92 G HA3 0.287 4.247 3.960 -0.001 0.000 0.209 92 G C 0.262 175.258 174.900 0.160 0.000 1.134 92 G CA -0.206 44.984 45.100 0.150 0.000 0.781 92 G HN 0.317 nan 8.290 nan 0.000 0.528 93 Y N 2.981 123.273 120.300 -0.014 0.000 3.059 93 Y HA 0.055 4.605 4.550 -0.001 0.000 0.343 93 Y C 0.947 176.796 175.900 -0.085 0.000 1.273 93 Y CA -0.097 57.893 58.100 -0.183 0.000 1.572 93 Y CB 0.315 38.419 38.460 -0.594 0.000 1.228 93 Y HN 0.365 nan 8.280 nan 0.000 0.610 94 D N 0.383 120.779 120.400 -0.006 0.000 2.494 94 D HA 0.162 4.801 4.640 -0.001 0.000 0.259 94 D C 0.931 177.320 176.300 0.150 0.000 1.109 94 D CA -0.655 53.393 54.000 0.081 0.000 1.040 94 D CB 0.321 41.139 40.800 0.030 0.000 1.175 94 D HN 0.582 nan 8.370 nan 0.000 0.584 95 E N -0.423 119.877 120.200 0.167 0.000 2.085 95 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 95 E C 1.894 178.563 176.600 0.114 0.000 0.994 95 E CA 1.308 57.817 56.400 0.181 0.000 0.801 95 E CB -0.255 29.500 29.700 0.091 0.000 0.743 95 E HN 0.525 nan 8.360 nan 0.000 0.453 96 A N 1.423 124.268 122.820 0.041 0.000 1.908 96 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 96 A C 2.205 179.769 177.584 -0.034 0.000 1.181 96 A CA 1.702 53.739 52.037 0.000 0.000 0.627 96 A CB -0.574 18.415 19.000 -0.019 0.000 0.818 96 A HN 0.238 nan 8.150 nan 0.000 0.445 97 R N -1.844 118.595 120.500 -0.101 0.000 2.075 97 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 97 R C 1.804 178.006 176.300 -0.164 0.000 1.126 97 R CA 1.541 57.501 56.100 -0.233 0.000 0.963 97 R CB -0.386 29.600 30.300 -0.522 0.000 0.858 97 R HN 0.423 nan 8.270 nan 0.000 0.435 98 F N 1.448 121.376 119.950 -0.037 0.000 2.126 98 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 98 F C 2.497 178.178 175.800 -0.199 0.000 1.096 98 F CA 1.577 59.496 58.000 -0.134 0.000 1.255 98 F CB -0.479 38.435 39.000 -0.144 0.000 0.997 98 F HN 0.139 nan 8.300 nan 0.000 0.479 99 Q N -0.495 119.350 119.800 0.075 0.000 2.084 99 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 99 Q C 2.380 178.373 176.000 -0.013 0.000 0.978 99 Q CA 1.400 57.208 55.803 0.008 0.000 0.844 99 Q CB -0.204 28.540 28.738 0.010 0.000 0.898 99 Q HN 0.360 nan 8.270 nan 0.000 0.426 100 R N 0.409 120.900 120.500 -0.015 0.000 2.115 100 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 100 R C 1.794 178.099 176.300 0.008 0.000 1.111 100 R CA 1.104 57.199 56.100 -0.009 0.000 0.976 100 R CB 0.048 30.335 30.300 -0.022 0.000 0.870 100 R HN 0.359 nan 8.270 nan 0.000 0.445 101 E N -0.759 119.435 120.200 -0.010 0.000 2.318 101 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 101 E C 0.745 177.375 176.600 0.050 0.000 0.998 101 E CA 0.431 56.867 56.400 0.060 0.000 0.859 101 E CB 0.402 30.191 29.700 0.148 0.000 0.812 101 E HN 0.473 nan 8.360 nan 0.000 0.492 102 G N 1.898 110.649 108.800 -0.082 0.000 2.198 102 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 102 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 102 G C -0.040 174.883 174.900 0.038 0.000 1.042 102 G CA 0.752 45.837 45.100 -0.025 0.000 0.791 102 G HN 0.299 nan 8.290 nan 0.000 0.502 103 F N -1.907 118.069 119.950 0.044 0.000 2.671 103 F HA 0.946 5.472 4.527 -0.001 0.000 0.373 103 F C 0.208 175.975 175.800 -0.054 0.000 1.122 103 F CA -2.305 55.688 58.000 -0.012 0.000 1.082 103 F CB 1.149 40.131 39.000 -0.031 0.000 1.399 103 F HN 0.043 nan 8.300 nan 0.000 0.509 104 R N 0.606 121.222 120.500 0.193 0.000 2.628 104 R HA 0.682 5.022 4.340 -0.001 0.000 0.288 104 R C -2.039 174.266 176.300 0.009 0.000 0.980 104 R CA -0.997 55.088 56.100 -0.026 0.000 0.891 104 R CB 2.577 32.841 30.300 -0.060 0.000 1.188 104 R HN 0.637 nan 8.270 nan 0.000 0.450 105 V N 3.809 123.621 119.914 -0.170 0.000 2.376 105 V HA 0.290 4.410 4.120 -0.001 0.000 0.287 105 V C -0.162 175.814 176.094 -0.198 0.000 1.015 105 V CA -0.831 61.361 62.300 -0.180 0.000 0.834 105 V CB 1.785 33.396 31.823 -0.354 0.000 1.001 105 V HN 0.422 nan 8.190 nan 0.000 0.428 106 V N 7.641 127.475 119.914 -0.133 0.000 2.383 106 V HA 0.345 4.465 4.120 -0.001 0.000 0.275 106 V C -2.137 173.895 176.094 -0.102 0.000 1.036 106 V CA -2.095 60.129 62.300 -0.127 0.000 0.889 106 V CB 1.623 33.372 31.823 -0.123 0.000 0.985 106 V HN 0.682 nan 8.190 nan 0.000 0.459 107 P HA 0.101 nan 4.420 nan 0.000 0.264 107 P C -2.244 175.033 177.300 -0.039 0.000 1.183 107 P CA -0.733 62.343 63.100 -0.040 0.000 0.763 107 P CB 0.029 31.711 31.700 -0.029 0.000 0.807 108 P HA 0.214 nan 4.420 nan 0.000 0.250 108 P C -0.296 177.056 177.300 0.086 0.000 1.808 108 P CA -0.388 62.753 63.100 0.069 0.000 1.117 108 P CB -0.024 31.762 31.700 0.144 0.000 1.602 109 A N 0.802 123.642 122.820 0.034 0.000 2.565 109 A HA 0.398 4.718 4.320 -0.001 0.000 0.237 109 A C 0.385 178.047 177.584 0.130 0.000 1.053 109 A CA 0.917 52.992 52.037 0.064 0.000 0.755 109 A CB -0.314 18.686 19.000 0.001 0.000 0.980 109 A HN 0.324 nan 8.150 nan 0.000 0.506 110 T N 0.287 114.945 114.554 0.173 0.000 2.864 110 T HA 0.659 5.009 4.350 -0.001 0.000 0.299 110 T C -0.891 173.823 174.700 0.023 0.000 1.166 110 T CA -0.585 61.621 62.100 0.176 0.000 1.007 110 T CB 1.738 70.713 68.868 0.178 0.000 1.219 110 T HN 0.830 nan 8.240 nan 0.000 0.506 111 V N 0.961 120.803 119.914 -0.120 0.000 2.851 111 V HA 0.476 4.595 4.120 -0.001 0.000 0.307 111 V C -0.452 175.418 176.094 -0.373 0.000 1.129 111 V CA -1.070 61.008 62.300 -0.369 0.000 0.932 111 V CB 2.257 33.825 31.823 -0.424 0.000 1.024 111 V HN 0.727 nan 8.190 nan 0.000 0.426 112 R N 1.920 122.202 120.500 -0.364 0.000 2.490 112 R HA 0.317 4.656 4.340 -0.001 0.000 0.280 112 R C 0.175 176.350 176.300 -0.207 0.000 1.077 112 R CA -0.521 55.453 56.100 -0.210 0.000 1.065 112 R CB 0.795 31.018 30.300 -0.128 0.000 1.003 112 R HN 0.613 nan 8.270 nan 0.000 0.470 113 K N 0.972 121.283 120.400 -0.148 0.000 2.511 113 K HA -0.055 4.265 4.320 -0.001 0.000 0.280 113 K C 0.535 177.095 176.600 -0.066 0.000 1.008 113 K CA 1.389 57.609 56.287 -0.111 0.000 1.050 113 K CB 0.260 32.732 32.500 -0.047 0.000 0.889 113 K HN 0.846 nan 8.250 nan 0.000 0.484 114 G N 1.559 110.324 108.800 -0.057 0.000 2.175 114 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.182 114 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.182 114 G C -0.366 174.519 174.900 -0.025 0.000 1.003 114 G CA -0.166 44.919 45.100 -0.026 0.000 0.666 114 G HN 0.850 nan 8.290 nan 0.000 0.506 115 A N -0.078 122.702 122.820 -0.067 0.000 2.342 115 A HA 0.796 5.115 4.320 -0.001 0.000 0.323 115 A C -0.783 176.768 177.584 -0.054 0.000 1.125 115 A CA -0.732 51.266 52.037 -0.066 0.000 0.785 115 A CB 1.344 20.249 19.000 -0.159 0.000 1.221 115 A HN 1.287 nan 8.150 nan 0.000 0.463 116 F N 4.169 124.006 119.950 -0.188 0.000 2.411 116 F HA 0.618 5.145 4.527 -0.001 0.000 0.350 116 F C -0.705 174.839 175.800 -0.426 0.000 1.114 116 F CA -1.313 56.498 58.000 -0.315 0.000 1.135 116 F CB 0.694 39.390 39.000 -0.506 0.000 1.120 116 F HN 0.323 nan 8.300 nan 0.000 0.495 117 I N 6.391 126.222 120.570 -1.231 0.000 2.418 117 I HA 0.479 4.648 4.170 -0.001 0.000 0.287 117 I C 0.144 175.317 176.117 -1.574 0.000 1.008 117 I CA -0.761 59.751 61.300 -1.312 0.000 1.104 117 I CB 0.646 37.922 38.000 -1.207 0.000 1.264 117 I HN 0.721 nan 8.210 nan 0.000 0.438 118 A N 6.851 128.956 122.820 -1.192 0.000 2.256 118 A HA 0.645 4.965 4.320 -0.001 0.000 0.318 118 A C 0.415 177.935 177.584 -0.107 0.000 1.103 118 A CA -0.687 50.984 52.037 -0.610 0.000 0.860 118 A CB 0.787 19.649 19.000 -0.230 0.000 1.182 118 A HN 0.779 nan 8.150 nan 0.000 0.501 119 R N 0.288 120.856 120.500 0.112 0.000 2.679 119 R HA 0.047 4.386 4.340 -0.001 0.000 0.268 119 R C -0.288 176.086 176.300 0.123 0.000 1.044 119 R CA 0.706 56.920 56.100 0.190 0.000 1.105 119 R CB -0.032 30.363 30.300 0.158 0.000 0.989 119 R HN 0.808 nan 8.270 nan 0.000 0.447 120 N N -0.020 118.761 118.700 0.135 0.000 2.909 120 N HA -0.168 4.571 4.740 -0.001 0.000 0.242 120 N C -0.674 174.874 175.510 0.064 0.000 0.975 120 N CA 1.659 54.760 53.050 0.085 0.000 0.921 120 N CB -1.693 36.834 38.487 0.066 0.000 1.112 120 N HN 0.871 nan 8.380 nan 0.000 0.581 121 T N -2.001 112.592 114.554 0.064 0.000 2.898 121 T HA 0.523 4.872 4.350 -0.001 0.000 0.301 121 T C 0.469 175.182 174.700 0.022 0.000 1.049 121 T CA -0.513 61.581 62.100 -0.010 0.000 1.095 121 T CB 2.264 71.043 68.868 -0.148 0.000 0.976 121 T HN -0.031 nan 8.240 nan 0.000 0.539 122 V N 3.536 123.431 119.914 -0.032 0.000 2.409 122 V HA 0.294 4.414 4.120 -0.001 0.000 0.290 122 V C 0.029 176.075 176.094 -0.079 0.000 1.017 122 V CA -0.866 61.412 62.300 -0.036 0.000 0.841 122 V CB 1.293 33.090 31.823 -0.044 0.000 1.003 122 V HN 0.830 nan 8.190 nan 0.000 0.426 123 L N 5.903 127.087 121.223 -0.066 0.000 2.356 123 L HA 0.342 4.681 4.340 -0.001 0.000 0.282 123 L C 0.405 177.215 176.870 -0.100 0.000 1.132 123 L CA -0.117 54.672 54.840 -0.083 0.000 0.923 123 L CB 0.377 42.406 42.059 -0.050 0.000 1.278 123 L HN 0.524 nan 8.230 nan 0.000 0.436 124 M N 3.410 122.931 119.600 -0.133 0.000 2.184 124 M HA 0.197 4.677 4.480 -0.001 0.000 0.296 124 M C -2.036 174.142 176.300 -0.204 0.000 1.165 124 M CA -2.222 52.973 55.300 -0.175 0.000 1.175 124 M CB -0.580 31.899 32.600 -0.202 0.000 1.392 124 M HN 0.090 nan 8.290 nan 0.000 0.457 125 P HA 0.047 nan 4.420 nan 0.000 0.260 125 P C -0.702 176.427 177.300 -0.285 0.000 1.185 125 P CA 0.415 63.311 63.100 -0.339 0.000 0.763 125 P CB 0.308 31.591 31.700 -0.695 0.000 0.776 126 S N 2.710 118.398 115.700 -0.020 0.000 2.663 126 S HA 0.543 5.012 4.470 -0.001 0.000 0.264 126 S C -2.090 172.635 174.600 0.208 0.000 1.112 126 S CA -0.804 57.453 58.200 0.094 0.000 0.823 126 S CB 0.811 64.009 63.200 -0.004 0.000 1.111 126 S HN 0.248 nan 8.310 nan 0.000 0.476 127 Y N 0.242 120.564 120.300 0.038 0.000 2.442 127 Y HA 0.721 5.270 4.550 -0.001 0.000 0.344 127 Y C -1.430 174.464 175.900 -0.011 0.000 0.976 127 Y CA -0.856 57.257 58.100 0.021 0.000 1.040 127 Y CB 2.043 40.523 38.460 0.033 0.000 1.228 127 Y HN 0.781 nan 8.280 nan 0.000 0.451 128 V N 6.285 125.855 119.914 -0.572 0.000 2.443 128 V HA 0.332 4.451 4.120 -0.001 0.000 0.293 128 V C -0.401 175.280 176.094 -0.687 0.000 1.021 128 V CA -1.007 61.019 62.300 -0.457 0.000 0.848 128 V CB 1.374 33.020 31.823 -0.295 0.000 0.998 128 V HN 0.780 nan 8.190 nan 0.000 0.424 129 N N 2.561 121.003 118.700 -0.430 0.000 2.434 129 N HA 0.429 5.169 4.740 -0.001 0.000 0.266 129 N C -0.225 175.205 175.510 -0.134 0.000 1.223 129 N CA -0.530 52.361 53.050 -0.265 0.000 0.972 129 N CB 1.576 40.066 38.487 0.004 0.000 1.207 129 N HN 0.747 nan 8.380 nan 0.000 0.525 130 I N 0.109 120.655 120.570 -0.040 0.000 2.754 130 I HA 0.141 4.311 4.170 -0.001 0.000 0.285 130 I C 1.326 177.446 176.117 0.004 0.000 1.166 130 I CA 1.229 62.525 61.300 -0.006 0.000 1.417 130 I CB 0.180 38.234 38.000 0.091 0.000 1.382 130 I HN 0.846 nan 8.210 nan 0.000 0.588 131 G N 4.555 113.350 108.800 -0.008 0.000 2.199 131 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.254 131 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.254 131 G C 0.363 175.285 174.900 0.036 0.000 0.982 131 G CA 0.105 45.203 45.100 -0.002 0.000 0.632 131 G HN 1.187 nan 8.290 nan 0.000 0.529 132 A N -0.413 122.422 122.820 0.024 0.000 2.366 132 A HA 0.724 5.043 4.320 -0.001 0.000 0.249 132 A C -0.444 177.236 177.584 0.160 0.000 1.084 132 A CA 0.413 52.483 52.037 0.055 0.000 0.794 132 A CB 0.595 19.581 19.000 -0.024 0.000 1.034 132 A HN 1.380 nan 8.150 nan 0.000 0.491 133 F N 1.491 121.458 119.950 0.027 0.000 2.617 133 F HA 0.498 5.024 4.527 -0.001 0.000 0.325 133 F C -0.968 174.873 175.800 0.068 0.000 1.179 133 F CA -0.517 57.559 58.000 0.127 0.000 0.965 133 F CB 1.877 40.977 39.000 0.166 0.000 1.232 133 F HN 0.296 nan 8.300 nan 0.000 0.461 134 V N 5.499 125.357 119.914 -0.093 0.000 2.304 134 V HA 0.250 4.370 4.120 -0.001 0.000 0.278 134 V C -0.228 175.743 176.094 -0.204 0.000 1.018 134 V CA -0.618 61.604 62.300 -0.129 0.000 0.814 134 V CB 0.989 32.672 31.823 -0.234 0.000 1.021 134 V HN 0.647 nan 8.190 nan 0.000 0.440 135 D N 2.761 123.203 120.400 0.070 0.000 2.411 135 D HA 0.233 4.872 4.640 -0.001 0.000 0.251 135 D C 0.419 176.749 176.300 0.049 0.000 1.201 135 D CA -0.406 53.691 54.000 0.163 0.000 0.996 135 D CB 1.037 42.068 40.800 0.384 0.000 1.101 135 D HN 0.582 nan 8.370 nan 0.000 0.504 136 E N -0.793 119.466 120.200 0.097 0.000 2.413 136 E HA 0.333 4.682 4.350 -0.001 0.000 0.263 136 E C 0.736 177.371 176.600 0.057 0.000 1.015 136 E CA 0.591 57.030 56.400 0.066 0.000 0.916 136 E CB 0.375 30.139 29.700 0.107 0.000 0.947 136 E HN 0.660 nan 8.360 nan 0.000 0.440 137 G N 2.783 111.608 108.800 0.041 0.000 2.159 137 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.256 137 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.256 137 G C 0.343 175.264 174.900 0.036 0.000 0.977 137 G CA 0.310 45.438 45.100 0.047 0.000 0.652 137 G HN 0.503 nan 8.290 nan 0.000 0.531 138 T N 0.719 115.276 114.554 0.004 0.000 2.856 138 T HA 0.584 4.934 4.350 -0.001 0.000 0.292 138 T C 0.267 174.928 174.700 -0.064 0.000 0.980 138 T CA 0.193 62.283 62.100 -0.017 0.000 1.091 138 T CB 1.365 70.213 68.868 -0.033 0.000 0.936 138 T HN 0.344 nan 8.240 nan 0.000 0.503 139 M N 4.393 123.928 119.600 -0.108 0.000 2.149 139 M HA 0.453 4.933 4.480 -0.001 0.000 0.342 139 M C -1.286 174.827 176.300 -0.312 0.000 1.068 139 M CA -0.470 54.698 55.300 -0.221 0.000 0.991 139 M CB 0.797 33.222 32.600 -0.292 0.000 1.596 139 M HN 0.288 nan 8.290 nan 0.000 0.439 140 V N 5.540 125.318 119.914 -0.227 0.000 2.311 140 V HA 0.344 4.463 4.120 -0.001 0.000 0.275 140 V C -0.260 175.714 176.094 -0.200 0.000 1.022 140 V CA -0.770 61.408 62.300 -0.202 0.000 0.830 140 V CB 0.875 32.612 31.823 -0.142 0.000 1.012 140 V HN 0.773 nan 8.190 nan 0.000 0.452 141 D N 2.240 122.509 120.400 -0.218 0.000 2.478 141 D HA 0.287 4.926 4.640 -0.001 0.000 0.269 141 D C 0.504 176.693 176.300 -0.186 0.000 1.232 141 D CA -0.223 53.661 54.000 -0.193 0.000 1.059 141 D CB 0.793 41.495 40.800 -0.163 0.000 1.104 141 D HN 0.421 nan 8.370 nan 0.000 0.566 142 T N 0.430 114.839 114.554 -0.242 0.000 2.853 142 T HA 0.012 4.362 4.350 -0.001 0.000 0.298 142 T C 0.157 174.652 174.700 -0.342 0.000 0.978 142 T CA 0.255 62.072 62.100 -0.472 0.000 1.152 142 T CB -0.328 68.180 68.868 -0.601 0.000 0.914 142 T HN 0.480 nan 8.240 nan 0.000 0.539 143 W N -0.145 121.156 121.300 0.003 0.000 4.141 143 W HA -0.212 4.448 4.660 -0.000 0.000 0.336 143 W C 0.648 177.172 176.519 0.009 0.000 1.258 143 W CA -0.230 57.120 57.345 0.009 0.000 0.747 143 W CB -2.390 27.074 29.460 0.007 0.000 2.338 143 W HN 0.864 nan 8.180 nan 0.000 1.410 144 A N 0.463 123.355 122.820 0.120 0.000 2.304 144 A HA 0.832 5.151 4.320 -0.001 0.000 0.271 144 A C 0.519 178.167 177.584 0.106 0.000 1.091 144 A CA 0.528 52.610 52.037 0.075 0.000 0.812 144 A CB 0.570 19.561 19.000 -0.015 0.000 1.056 144 A HN 0.146 nan 8.150 nan 0.000 0.489 145 T N 0.614 115.219 114.554 0.086 0.000 2.921 145 T HA 0.468 4.817 4.350 -0.001 0.000 0.297 145 T C -1.005 173.726 174.700 0.052 0.000 1.013 145 T CA -0.363 61.804 62.100 0.112 0.000 0.990 145 T CB 1.406 70.359 68.868 0.141 0.000 1.023 145 T HN 0.455 nan 8.240 nan 0.000 0.447 146 V N 3.162 123.092 119.914 0.027 0.000 2.294 146 V HA 0.589 4.708 4.120 -0.001 0.000 0.272 146 V C 1.074 177.168 176.094 -0.001 0.000 1.027 146 V CA -0.591 61.702 62.300 -0.012 0.000 0.823 146 V CB 0.872 32.661 31.823 -0.056 0.000 1.030 146 V HN 1.063 nan 8.190 nan 0.000 0.457 147 G N 3.543 112.357 108.800 0.023 0.000 2.651 147 G HA2 0.350 4.309 3.960 -0.001 0.000 0.260 147 G HA3 0.350 4.309 3.960 -0.001 0.000 0.260 147 G C 0.384 175.296 174.900 0.020 0.000 1.216 147 G CA -0.203 44.922 45.100 0.042 0.000 0.913 147 G HN 0.835 nan 8.290 nan 0.000 0.535 148 S N -2.013 113.711 115.700 0.040 0.000 2.546 148 S HA 0.158 4.627 4.470 -0.001 0.000 0.290 148 S C 0.910 175.519 174.600 0.014 0.000 1.290 148 S CA 0.108 58.330 58.200 0.037 0.000 1.069 148 S CB 0.163 63.411 63.200 0.080 0.000 0.846 148 S HN 1.396 nan 8.310 nan 0.000 0.495 149 C N 0.427 119.731 119.300 0.006 0.000 4.933 149 C HA -0.136 4.323 4.460 -0.001 0.000 0.249 149 C C 1.327 176.306 174.990 -0.018 0.000 1.406 149 C CA 0.172 59.187 59.018 -0.007 0.000 1.505 149 C CB -2.567 25.160 27.740 -0.023 0.000 1.870 149 C HN 1.384 nan 8.230 nan 0.000 0.651 150 A N 0.763 123.572 122.820 -0.019 0.000 2.483 150 A HA 0.441 4.760 4.320 -0.001 0.000 0.238 150 A C 0.321 177.895 177.584 -0.017 0.000 1.070 150 A CA 0.832 52.841 52.037 -0.047 0.000 0.770 150 A CB 0.222 19.200 19.000 -0.037 0.000 1.008 150 A HN 0.521 nan 8.150 nan 0.000 0.497 151 Q N 1.597 121.344 119.800 -0.089 0.000 2.357 151 Q HA 0.402 4.741 4.340 -0.001 0.000 0.266 151 Q C -1.055 174.925 176.000 -0.034 0.000 1.021 151 Q CA -0.298 55.480 55.803 -0.042 0.000 0.784 151 Q CB 1.525 30.108 28.738 -0.258 0.000 1.243 151 Q HN 0.574 nan 8.270 nan 0.000 0.465 152 I N 1.963 122.595 120.570 0.104 0.000 2.355 152 I HA 0.368 4.538 4.170 -0.001 0.000 0.288 152 I C 1.046 177.268 176.117 0.176 0.000 0.999 152 I CA -0.427 60.921 61.300 0.080 0.000 1.163 152 I CB 0.863 38.885 38.000 0.037 0.000 1.316 152 I HN 0.489 nan 8.210 nan 0.000 0.454 153 G N 6.138 115.031 108.800 0.154 0.000 2.525 153 G HA2 0.233 4.192 3.960 -0.001 0.000 0.276 153 G HA3 0.233 4.192 3.960 -0.001 0.000 0.276 153 G C -0.003 174.995 174.900 0.165 0.000 1.388 153 G CA -0.591 44.631 45.100 0.203 0.000 1.050 153 G HN 0.556 nan 8.290 nan 0.000 0.520 154 K N 0.684 121.181 120.400 0.161 0.000 2.270 154 K HA 0.137 4.456 4.320 -0.001 0.000 0.276 154 K C -0.014 176.648 176.600 0.103 0.000 1.023 154 K CA -0.215 56.149 56.287 0.129 0.000 0.955 154 K CB 0.440 33.017 32.500 0.128 0.000 0.975 154 K HN 0.487 nan 8.250 nan 0.000 0.471 155 N N -0.356 118.397 118.700 0.088 0.000 2.740 155 N HA -0.167 4.572 4.740 -0.001 0.000 0.248 155 N C -0.936 174.638 175.510 0.107 0.000 1.062 155 N CA 0.485 53.590 53.050 0.092 0.000 0.704 155 N CB -1.420 37.120 38.487 0.089 0.000 0.968 155 N HN 0.167 nan 8.380 nan 0.000 0.547 156 V N 0.581 120.548 119.914 0.088 0.000 2.617 156 V HA 0.226 4.345 4.120 -0.001 0.000 0.298 156 V C 0.673 176.817 176.094 0.085 0.000 1.048 156 V CA -0.457 61.894 62.300 0.085 0.000 0.964 156 V CB 2.099 33.950 31.823 0.046 0.000 1.004 156 V HN 0.277 nan 8.190 nan 0.000 0.466 157 H N 5.172 124.227 119.070 -0.026 0.000 2.762 157 H HA 0.420 4.975 4.556 -0.001 0.000 0.310 157 H C -1.113 174.051 175.328 -0.274 0.000 1.004 157 H CA -0.511 55.477 56.048 -0.101 0.000 1.267 157 H CB 1.209 30.982 29.762 0.018 0.000 1.437 157 H HN 0.469 nan 8.280 nan 0.000 0.498 158 L N 4.701 125.762 121.223 -0.269 0.000 2.288 158 L HA 0.211 4.550 4.340 -0.001 0.000 0.283 158 L C 0.831 177.541 176.870 -0.266 0.000 1.072 158 L CA -0.361 54.335 54.840 -0.240 0.000 0.862 158 L CB 0.713 42.675 42.059 -0.161 0.000 1.245 158 L HN 0.435 nan 8.230 nan 0.000 0.432 159 S N 1.374 116.945 115.700 -0.215 0.000 2.617 159 S HA 0.254 4.723 4.470 -0.001 0.000 0.255 159 S C 0.809 175.375 174.600 -0.057 0.000 1.318 159 S CA -0.370 57.779 58.200 -0.085 0.000 0.978 159 S CB 0.722 63.894 63.200 -0.046 0.000 0.961 159 S HN 0.729 nan 8.310 nan 0.000 0.582 160 G N -0.622 108.178 108.800 -0.001 0.000 2.305 160 G HA2 0.394 4.353 3.960 -0.001 0.000 0.243 160 G HA3 0.394 4.353 3.960 -0.001 0.000 0.243 160 G C 1.072 176.008 174.900 0.061 0.000 1.288 160 G CA -0.045 45.064 45.100 0.015 0.000 0.901 160 G HN 1.502 nan 8.290 nan 0.000 0.516 161 G N 0.384 109.246 108.800 0.102 0.000 2.168 161 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.257 161 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.257 161 G C 0.439 175.398 174.900 0.098 0.000 0.997 161 G CA 0.325 45.513 45.100 0.147 0.000 0.708 161 G HN 1.129 nan 8.290 nan 0.000 0.520 162 V N 0.353 120.296 119.914 0.048 0.000 2.614 162 V HA 0.614 4.733 4.120 -0.001 0.000 0.291 162 V C 1.130 177.248 176.094 0.040 0.000 1.049 162 V CA 0.579 62.893 62.300 0.023 0.000 1.038 162 V CB 1.599 33.394 31.823 -0.047 0.000 0.980 162 V HN 0.766 nan 8.190 nan 0.000 0.481 163 G N 4.985 113.816 108.800 0.053 0.000 2.470 163 G HA2 0.651 4.611 3.960 -0.001 0.000 0.320 163 G HA3 0.651 4.611 3.960 -0.001 0.000 0.320 163 G C -1.021 173.899 174.900 0.034 0.000 1.245 163 G CA -0.488 44.645 45.100 0.053 0.000 0.935 163 G HN 0.427 nan 8.290 nan 0.000 0.476 164 I N 2.442 123.025 120.570 0.022 0.000 2.354 164 I HA 0.313 4.482 4.170 -0.001 0.000 0.286 164 I C 1.064 177.188 176.117 0.012 0.000 1.007 164 I CA -0.958 60.345 61.300 0.005 0.000 1.167 164 I CB 0.770 38.759 38.000 -0.019 0.000 1.320 164 I HN 0.518 nan 8.210 nan 0.000 0.458 165 G N 4.514 113.322 108.800 0.013 0.000 2.398 165 G HA2 0.380 4.340 3.960 -0.001 0.000 0.246 165 G HA3 0.380 4.340 3.960 -0.001 0.000 0.246 165 G C 0.517 175.424 174.900 0.012 0.000 1.289 165 G CA -0.310 44.801 45.100 0.019 0.000 0.869 165 G HN 0.774 nan 8.290 nan 0.000 0.543 166 G N -0.724 108.091 108.800 0.025 0.000 2.491 166 G HA2 0.427 4.387 3.960 -0.001 0.000 0.242 166 G HA3 0.427 4.387 3.960 -0.001 0.000 0.242 166 G C -0.522 174.389 174.900 0.018 0.000 1.266 166 G CA -0.185 44.930 45.100 0.026 0.000 0.844 166 G HN 0.814 nan 8.290 nan 0.000 0.571 167 V N 3.344 123.264 119.914 0.011 0.000 2.462 167 V HA 0.200 4.319 4.120 -0.001 0.000 0.288 167 V C 0.293 176.396 176.094 0.015 0.000 1.020 167 V CA -0.512 61.794 62.300 0.010 0.000 0.857 167 V CB 1.167 32.985 31.823 -0.009 0.000 1.013 167 V HN 0.674 nan 8.190 nan 0.000 0.431 168 L N 4.005 125.251 121.223 0.037 0.000 2.453 168 L HA 0.540 4.880 4.340 -0.001 0.000 0.190 168 L C 0.909 177.801 176.870 0.037 0.000 1.093 168 L CA 1.460 56.325 54.840 0.042 0.000 0.834 168 L CB 0.276 42.393 42.059 0.096 0.000 1.090 168 L HN 0.627 nan 8.230 nan 0.000 0.489 169 E N 1.364 121.598 120.200 0.058 0.000 2.214 169 E HA 0.359 4.708 4.350 -0.001 0.000 0.274 169 E C -2.248 174.376 176.600 0.040 0.000 0.977 169 E CA -2.053 54.380 56.400 0.056 0.000 0.827 169 E CB 0.672 30.420 29.700 0.080 0.000 1.130 169 E HN 0.203 nan 8.360 nan 0.000 0.394 170 P HA 0.070 nan 4.420 nan 0.000 0.274 170 P C 0.585 177.898 177.300 0.021 0.000 1.231 170 P CA -0.138 62.985 63.100 0.038 0.000 0.790 170 P CB 1.003 32.722 31.700 0.033 0.000 0.951 171 L N 0.774 122.007 121.223 0.018 0.000 2.081 171 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 171 L C 2.474 179.329 176.870 -0.024 0.000 1.080 171 L CA 1.636 56.460 54.840 -0.027 0.000 0.754 171 L CB -0.667 41.356 42.059 -0.061 0.000 0.893 171 L HN 0.454 nan 8.230 nan 0.000 0.433 172 Q N -0.268 119.530 119.800 -0.003 0.000 2.378 172 Q HA 0.102 4.441 4.340 -0.001 0.000 0.205 172 Q C 0.811 176.809 176.000 -0.003 0.000 0.954 172 Q CA 0.469 56.272 55.803 -0.000 0.000 0.901 172 Q CB 0.054 28.799 28.738 0.011 0.000 0.981 172 Q HN 0.469 nan 8.270 nan 0.000 0.483 173 A N 2.735 125.552 122.820 -0.004 0.000 2.366 173 A HA 0.279 4.599 4.320 -0.001 0.000 0.272 173 A C -0.047 177.526 177.584 -0.019 0.000 1.135 173 A CA -0.675 51.359 52.037 -0.005 0.000 0.804 173 A CB -0.051 18.950 19.000 0.000 0.000 1.064 173 A HN 0.424 nan 8.150 nan 0.000 0.499 174 N N 2.893 121.579 118.700 -0.023 0.000 2.482 174 N HA 0.439 5.178 4.740 -0.001 0.000 0.260 174 N C -2.523 172.950 175.510 -0.062 0.000 1.236 174 N CA -0.957 52.067 53.050 -0.042 0.000 0.938 174 N CB 0.423 38.887 38.487 -0.038 0.000 1.128 174 N HN 0.366 nan 8.380 nan 0.000 0.448 175 P HA 0.101 nan 4.420 nan 0.000 0.275 175 P C -0.508 176.707 177.300 -0.142 0.000 1.266 175 P CA -0.366 62.677 63.100 -0.096 0.000 0.793 175 P CB 0.260 31.901 31.700 -0.099 0.000 1.074 176 T N 0.895 115.379 114.554 -0.117 0.000 2.916 176 T HA 0.337 4.686 4.350 -0.001 0.000 0.303 176 T C 0.419 174.984 174.700 -0.225 0.000 1.025 176 T CA 0.442 62.461 62.100 -0.135 0.000 1.142 176 T CB -0.384 68.439 68.868 -0.076 0.000 0.947 176 T HN 0.202 nan 8.240 nan 0.000 0.544 177 I N 3.669 124.064 120.570 -0.292 0.000 2.499 177 I HA 0.370 4.539 4.170 -0.001 0.000 0.288 177 I C -0.817 175.126 176.117 -0.291 0.000 1.048 177 I CA -0.746 60.278 61.300 -0.461 0.000 1.062 177 I CB 1.813 39.264 38.000 -0.915 0.000 1.238 177 I HN 0.379 nan 8.210 nan 0.000 0.426 178 I N 5.945 126.397 120.570 -0.196 0.000 2.382 178 I HA 0.349 4.518 4.170 -0.001 0.000 0.285 178 I C 0.368 176.475 176.117 -0.018 0.000 1.007 178 I CA -0.467 60.786 61.300 -0.080 0.000 1.142 178 I CB 1.187 39.159 38.000 -0.046 0.000 1.289 178 I HN 0.621 nan 8.210 nan 0.000 0.453 179 E N 3.528 123.747 120.200 0.033 0.000 2.391 179 E HA 0.086 4.436 4.350 -0.001 0.000 0.255 179 E C -0.573 176.101 176.600 0.123 0.000 1.187 179 E CA -0.682 55.803 56.400 0.141 0.000 0.941 179 E CB 0.848 30.662 29.700 0.190 0.000 1.010 179 E HN 0.372 nan 8.360 nan 0.000 0.458 180 D N 1.679 122.167 120.400 0.147 0.000 2.548 180 D HA -0.072 4.567 4.640 -0.001 0.000 0.231 180 D C 0.212 176.572 176.300 0.100 0.000 1.142 180 D CA 0.750 54.823 54.000 0.122 0.000 0.866 180 D CB 0.120 40.988 40.800 0.115 0.000 1.190 180 D HN 0.389 nan 8.370 nan 0.000 0.469 181 N N -0.769 117.990 118.700 0.098 0.000 2.878 181 N HA -0.189 4.551 4.740 -0.001 0.000 0.247 181 N C -0.645 174.932 175.510 0.111 0.000 1.021 181 N CA 0.420 53.528 53.050 0.096 0.000 0.873 181 N CB -1.779 36.754 38.487 0.077 0.000 1.128 181 N HN 0.329 nan 8.380 nan 0.000 0.571 182 C N 0.829 120.194 119.300 0.108 0.000 2.539 182 C HA 0.596 5.056 4.460 -0.001 0.000 0.392 182 C C 0.827 175.916 174.990 0.165 0.000 1.269 182 C CA -0.628 58.459 59.018 0.115 0.000 2.250 182 C CB -0.232 27.549 27.740 0.068 0.000 2.584 182 C HN 0.331 nan 8.230 nan 0.000 0.589 183 F N 2.252 122.225 119.950 0.039 0.000 2.495 183 F HA 0.714 5.240 4.527 -0.001 0.000 0.327 183 F C -0.720 175.105 175.800 0.042 0.000 1.103 183 F CA -0.499 57.533 58.000 0.053 0.000 0.949 183 F CB 1.109 40.111 39.000 0.002 0.000 1.142 183 F HN 0.317 nan 8.300 nan 0.000 0.457 184 V N 5.616 125.117 119.914 -0.689 0.000 2.482 184 V HA 0.591 4.711 4.120 -0.001 0.000 0.295 184 V C 0.322 176.019 176.094 -0.662 0.000 1.026 184 V CA -0.663 61.393 62.300 -0.407 0.000 0.856 184 V CB 1.121 32.824 31.823 -0.200 0.000 1.001 184 V HN 1.032 nan 8.190 nan 0.000 0.424 185 G N 2.681 111.303 108.800 -0.296 0.000 2.562 185 G HA2 0.586 4.546 3.960 -0.001 0.000 0.275 185 G HA3 0.586 4.546 3.960 -0.001 0.000 0.275 185 G C 0.330 175.204 174.900 -0.042 0.000 1.196 185 G CA -0.075 44.985 45.100 -0.068 0.000 0.908 185 G HN 1.203 nan 8.290 nan 0.000 0.524 186 A N 0.528 123.369 122.820 0.035 0.000 2.584 186 A HA 0.375 4.694 4.320 -0.001 0.000 0.239 186 A C 1.334 178.939 177.584 0.035 0.000 1.043 186 A CA 0.569 52.631 52.037 0.041 0.000 0.756 186 A CB -0.021 19.026 19.000 0.078 0.000 0.963 186 A HN 1.165 nan 8.150 nan 0.000 0.511 187 R N -0.024 120.510 120.500 0.057 0.000 3.840 187 R HA -0.127 4.212 4.340 -0.001 0.000 0.464 187 R C 0.261 176.625 176.300 0.106 0.000 0.986 187 R CA 1.119 57.287 56.100 0.114 0.000 1.305 187 R CB -3.177 27.213 30.300 0.151 0.000 1.950 187 R HN 0.704 nan 8.270 nan 0.000 0.526 188 S N 0.891 116.576 115.700 -0.025 0.000 2.592 188 S HA 0.377 4.846 4.470 -0.001 0.000 0.271 188 S C 0.253 174.882 174.600 0.048 0.000 1.326 188 S CA -0.389 57.747 58.200 -0.107 0.000 1.024 188 S CB 1.968 65.088 63.200 -0.133 0.000 0.921 188 S HN 0.240 nan 8.310 nan 0.000 0.527 189 E N 0.890 121.157 120.200 0.112 0.000 2.256 189 E HA 0.548 4.897 4.350 -0.001 0.000 0.268 189 E C -1.868 174.794 176.600 0.102 0.000 0.877 189 E CA -0.556 55.932 56.400 0.148 0.000 0.757 189 E CB 1.364 31.210 29.700 0.244 0.000 1.183 189 E HN 0.283 nan 8.360 nan 0.000 0.418 190 V N 5.288 125.236 119.914 0.058 0.000 2.407 190 V HA 0.585 4.704 4.120 -0.001 0.000 0.291 190 V C -0.312 175.801 176.094 0.031 0.000 1.018 190 V CA -0.668 61.656 62.300 0.040 0.000 0.842 190 V CB 1.162 32.989 31.823 0.006 0.000 0.996 190 V HN 0.606 nan 8.190 nan 0.000 0.426 191 V N 0.949 120.887 119.914 0.040 0.000 3.126 191 V HA 0.756 4.875 4.120 -0.001 0.000 0.314 191 V C 0.021 176.127 176.094 0.020 0.000 1.138 191 V CA -0.910 61.407 62.300 0.029 0.000 1.034 191 V CB 1.746 33.592 31.823 0.038 0.000 1.075 191 V HN 0.882 nan 8.190 nan 0.000 0.442 192 E N 0.845 121.052 120.200 0.012 0.000 2.553 192 E HA -0.163 4.187 4.350 -0.001 0.000 0.264 192 E C 1.008 177.609 176.600 0.001 0.000 1.068 192 E CA 0.617 57.024 56.400 0.012 0.000 0.774 192 E CB -1.693 28.023 29.700 0.027 0.000 1.349 192 E HN 2.206 nan 8.360 nan 0.000 0.404 193 G N -0.759 108.027 108.800 -0.022 0.000 2.168 193 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.257 193 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.257 193 G C 0.510 175.384 174.900 -0.043 0.000 0.997 193 G CA 0.223 45.295 45.100 -0.046 0.000 0.708 193 G HN 0.428 nan 8.290 nan 0.000 0.520 194 V N 0.600 120.500 119.914 -0.022 0.000 2.814 194 V HA 0.211 4.330 4.120 -0.001 0.000 0.307 194 V C 1.138 177.189 176.094 -0.071 0.000 1.089 194 V CA 0.746 63.036 62.300 -0.016 0.000 1.212 194 V CB 0.990 32.821 31.823 0.013 0.000 0.912 194 V HN 0.334 nan 8.190 nan 0.000 0.497 195 I N 4.816 125.347 120.570 -0.065 0.000 2.362 195 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 195 I C -0.431 175.652 176.117 -0.057 0.000 0.994 195 I CA -0.566 60.665 61.300 -0.114 0.000 1.158 195 I CB 1.810 39.746 38.000 -0.106 0.000 1.315 195 I HN 0.250 nan 8.210 nan 0.000 0.451 196 V N 6.598 126.474 119.914 -0.065 0.000 2.318 196 V HA 0.212 4.331 4.120 -0.001 0.000 0.271 196 V C 0.431 176.524 176.094 -0.003 0.000 1.030 196 V CA -0.654 61.629 62.300 -0.028 0.000 0.844 196 V CB 0.577 32.386 31.823 -0.023 0.000 1.015 196 V HN 0.711 nan 8.190 nan 0.000 0.460 197 E N 3.052 123.261 120.200 0.015 0.000 2.410 197 E HA 0.126 4.475 4.350 -0.001 0.000 0.255 197 E C 0.403 177.036 176.600 0.055 0.000 1.194 197 E CA -0.322 56.110 56.400 0.054 0.000 0.955 197 E CB 0.725 30.453 29.700 0.047 0.000 0.988 197 E HN 0.872 nan 8.360 nan 0.000 0.461 198 E N 0.026 120.272 120.200 0.078 0.000 2.442 198 E HA 0.031 4.380 4.350 -0.001 0.000 0.262 198 E C 0.527 177.160 176.600 0.055 0.000 1.004 198 E CA 0.251 56.697 56.400 0.077 0.000 0.928 198 E CB 0.163 29.912 29.700 0.082 0.000 0.937 198 E HN 0.710 nan 8.360 nan 0.000 0.446 199 G N 3.014 111.851 108.800 0.061 0.000 2.258 199 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.274 199 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.274 199 G C 0.073 175.001 174.900 0.045 0.000 1.021 199 G CA 0.460 45.593 45.100 0.054 0.000 0.798 199 G HN 0.553 nan 8.290 nan 0.000 0.507 200 S N -1.619 114.110 115.700 0.048 0.000 2.600 200 S HA 0.530 4.999 4.470 -0.001 0.000 0.265 200 S C 0.397 175.047 174.600 0.083 0.000 1.325 200 S CA 0.008 58.232 58.200 0.041 0.000 1.002 200 S CB 2.067 65.282 63.200 0.025 0.000 0.921 200 S HN 0.762 nan 8.310 nan 0.000 0.554 201 V N 2.962 122.923 119.914 0.080 0.000 2.439 201 V HA 0.360 4.479 4.120 -0.001 0.000 0.277 201 V C -0.673 175.502 176.094 0.137 0.000 1.008 201 V CA -0.284 62.098 62.300 0.136 0.000 0.846 201 V CB 0.668 32.506 31.823 0.025 0.000 1.031 201 V HN 0.703 nan 8.190 nan 0.000 0.441 202 I N 2.999 123.693 120.570 0.207 0.000 2.336 202 I HA 0.407 4.576 4.170 -0.001 0.000 0.292 202 I C 0.859 177.099 176.117 0.205 0.000 0.991 202 I CA 0.290 61.666 61.300 0.125 0.000 1.227 202 I CB 1.885 39.914 38.000 0.048 0.000 1.366 202 I HN 0.622 nan 8.210 nan 0.000 0.466 203 S N 6.053 121.828 115.700 0.124 0.000 2.477 203 S HA 0.480 4.949 4.470 -0.001 0.000 0.261 203 S C 0.291 174.936 174.600 0.074 0.000 1.197 203 S CA -0.593 57.692 58.200 0.142 0.000 1.015 203 S CB 0.586 63.825 63.200 0.064 0.000 1.077 203 S HN 0.467 nan 8.310 nan 0.000 0.505 204 M N 1.101 120.733 119.600 0.053 0.000 2.238 204 M HA 0.291 4.770 4.480 -0.001 0.000 0.347 204 M C 1.291 177.542 176.300 -0.082 0.000 1.173 204 M CA 0.845 56.151 55.300 0.009 0.000 1.147 204 M CB 0.278 32.904 32.600 0.044 0.000 1.547 204 M HN 0.992 nan 8.290 nan 0.000 0.455 205 G N 2.389 111.077 108.800 -0.186 0.000 2.249 205 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.273 205 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.273 205 G C -0.360 173.971 174.900 -0.948 0.000 1.036 205 G CA -0.270 44.538 45.100 -0.487 0.000 0.824 205 G HN 0.583 nan 8.290 nan 0.000 0.504 206 V N 0.529 120.044 119.914 -0.665 0.000 2.383 206 V HA 0.672 4.791 4.120 -0.001 0.000 0.275 206 V C -0.090 175.713 176.094 -0.485 0.000 1.036 206 V CA -0.471 61.606 62.300 -0.370 0.000 0.889 206 V CB 0.833 32.584 31.823 -0.120 0.000 0.985 206 V HN 0.261 nan 8.190 nan 0.000 0.459 207 F N 5.748 125.841 119.950 0.239 0.000 2.427 207 F HA 0.653 5.180 4.527 -0.001 0.000 0.348 207 F C 0.004 175.887 175.800 0.138 0.000 1.125 207 F CA -0.757 57.283 58.000 0.067 0.000 0.989 207 F CB 1.154 40.067 39.000 -0.145 0.000 1.165 207 F HN 0.209 nan 8.300 nan 0.000 0.442 208 I N 3.014 123.720 120.570 0.227 0.000 2.468 208 I HA 0.565 4.735 4.170 -0.001 0.000 0.284 208 I C 0.309 176.505 176.117 0.131 0.000 1.038 208 I CA -0.404 61.000 61.300 0.173 0.000 1.083 208 I CB 1.565 39.634 38.000 0.115 0.000 1.223 208 I HN 0.745 nan 8.210 nan 0.000 0.443 209 G N 3.372 112.253 108.800 0.135 0.000 2.938 209 G HA2 0.262 4.222 3.960 -0.001 0.000 0.258 209 G HA3 0.262 4.222 3.960 -0.001 0.000 0.258 209 G C 0.274 175.248 174.900 0.124 0.000 1.356 209 G CA -0.117 45.045 45.100 0.104 0.000 1.052 209 G HN 0.453 nan 8.290 nan 0.000 0.550 210 Q N -0.390 119.473 119.800 0.105 0.000 2.224 210 Q HA -0.035 4.305 4.340 -0.001 0.000 0.203 210 Q C 2.529 178.637 176.000 0.181 0.000 0.970 210 Q CA 1.164 57.040 55.803 0.122 0.000 0.865 210 Q CB 0.010 28.790 28.738 0.069 0.000 0.922 210 Q HN 0.396 nan 8.270 nan 0.000 0.445 211 S N 0.112 115.910 115.700 0.164 0.000 2.558 211 S HA 0.032 4.501 4.470 -0.001 0.000 0.217 211 S C 0.575 175.386 174.600 0.351 0.000 0.975 211 S CA 0.032 58.350 58.200 0.197 0.000 0.912 211 S CB 0.262 63.530 63.200 0.113 0.000 0.776 211 S HN 0.264 nan 8.310 nan 0.000 0.526 212 T N 3.646 118.378 114.554 0.297 0.000 2.870 212 T HA 0.174 4.523 4.350 -0.001 0.000 0.300 212 T C 0.298 175.106 174.700 0.179 0.000 0.989 212 T CA -0.001 62.255 62.100 0.259 0.000 1.139 212 T CB 0.367 69.376 68.868 0.235 0.000 0.920 212 T HN 0.239 nan 8.240 nan 0.000 0.537 213 R N 2.752 123.311 120.500 0.100 0.000 2.401 213 R HA 0.299 4.638 4.340 -0.001 0.000 0.299 213 R C -0.172 176.081 176.300 -0.078 0.000 1.064 213 R CA -0.077 55.934 56.100 -0.150 0.000 1.000 213 R CB 0.255 30.525 30.300 -0.050 0.000 0.973 213 R HN 0.593 nan 8.270 nan 0.000 0.438 214 I N 4.244 124.735 120.570 -0.132 0.000 2.347 214 I HA 0.104 4.274 4.170 -0.001 0.000 0.283 214 I C -0.683 175.464 176.117 0.050 0.000 1.058 214 I CA -0.780 60.511 61.300 -0.015 0.000 1.202 214 I CB 0.416 38.411 38.000 -0.009 0.000 1.386 214 I HN 0.498 nan 8.210 nan 0.000 0.475 215 Y N 6.028 126.288 120.300 -0.066 0.000 2.365 215 Y HA 0.214 4.764 4.550 -0.001 0.000 0.340 215 Y C 0.139 176.034 175.900 -0.007 0.000 1.016 215 Y CA -0.590 57.483 58.100 -0.046 0.000 1.196 215 Y CB 0.648 39.070 38.460 -0.063 0.000 1.167 215 Y HN 0.448 nan 8.280 nan 0.000 0.509 216 D N 6.197 126.309 120.400 -0.481 0.000 2.380 216 D HA 0.110 4.750 4.640 -0.001 0.000 0.230 216 D C 0.941 176.794 176.300 -0.745 0.000 1.154 216 D CA -0.403 53.361 54.000 -0.393 0.000 0.859 216 D CB 0.674 41.392 40.800 -0.137 0.000 1.045 216 D HN 0.843 nan 8.370 nan 0.000 0.495 217 R N 2.747 122.942 120.500 -0.509 0.000 2.193 217 R HA 0.018 4.357 4.340 -0.001 0.000 0.213 217 R C 1.073 177.254 176.300 -0.199 0.000 1.055 217 R CA 0.773 56.651 56.100 -0.372 0.000 0.995 217 R CB 0.012 30.308 30.300 -0.006 0.000 0.893 217 R HN 0.327 nan 8.270 nan 0.000 0.459 218 E N 0.891 120.991 120.200 -0.167 0.000 2.072 218 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 218 E C 1.622 178.164 176.600 -0.098 0.000 0.982 218 E CA 1.903 58.246 56.400 -0.096 0.000 0.803 218 E CB 0.111 29.768 29.700 -0.072 0.000 0.755 218 E HN 0.607 nan 8.360 nan 0.000 0.453 219 T N -3.672 110.798 114.554 -0.140 0.000 3.037 219 T HA 0.257 4.606 4.350 -0.001 0.000 0.251 219 T C 1.588 176.213 174.700 -0.125 0.000 1.079 219 T CA 0.470 62.505 62.100 -0.108 0.000 1.067 219 T CB 0.749 69.565 68.868 -0.087 0.000 0.948 219 T HN 0.282 nan 8.240 nan 0.000 0.496 220 G N 1.386 110.042 108.800 -0.239 0.000 2.162 220 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 220 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 220 G C -0.201 174.620 174.900 -0.132 0.000 0.976 220 G CA 0.209 45.208 45.100 -0.168 0.000 0.655 220 G HN 0.661 nan 8.290 nan 0.000 0.533 221 E N -0.277 119.793 120.200 -0.217 0.000 2.331 221 E HA 0.449 4.799 4.350 -0.001 0.000 0.272 221 E C -0.096 176.414 176.600 -0.149 0.000 1.036 221 E CA -0.566 55.737 56.400 -0.162 0.000 0.864 221 E CB 2.037 31.599 29.700 -0.230 0.000 1.035 221 E HN 0.079 nan 8.360 nan 0.000 0.408 222 V N 4.736 124.593 119.914 -0.095 0.000 2.333 222 V HA 0.097 4.216 4.120 -0.001 0.000 0.274 222 V C 0.089 176.012 176.094 -0.285 0.000 1.028 222 V CA -0.487 61.740 62.300 -0.120 0.000 0.851 222 V CB 0.456 32.224 31.823 -0.092 0.000 1.000 222 V HN 0.572 nan 8.190 nan 0.000 0.456 223 H N 4.068 122.999 119.070 -0.232 0.000 2.505 223 H HA 0.453 5.009 4.556 -0.001 0.000 0.351 223 H C -1.333 173.783 175.328 -0.354 0.000 1.151 223 H CA 0.008 55.953 56.048 -0.171 0.000 1.339 223 H CB 1.555 31.264 29.762 -0.089 0.000 1.483 223 H HN 0.529 nan 8.280 nan 0.000 0.558 224 Y N -1.074 119.316 120.300 0.150 0.000 2.373 224 Y HA 0.331 4.881 4.550 -0.001 0.000 0.336 224 Y C 1.002 176.958 175.900 0.094 0.000 0.979 224 Y CA 0.024 58.188 58.100 0.106 0.000 1.080 224 Y CB 2.122 40.625 38.460 0.073 0.000 1.190 224 Y HN 0.965 nan 8.280 nan 0.000 0.446 225 G N 2.337 111.266 108.800 0.215 0.000 2.195 225 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.246 225 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.246 225 G C -0.008 174.945 174.900 0.088 0.000 0.984 225 G CA 0.114 45.299 45.100 0.143 0.000 0.633 225 G HN 0.650 nan 8.290 nan 0.000 0.525 226 R N -0.394 120.155 120.500 0.082 0.000 2.515 226 R HA 0.535 4.875 4.340 -0.001 0.000 0.278 226 R C -1.377 174.909 176.300 -0.023 0.000 1.107 226 R CA -0.580 55.542 56.100 0.037 0.000 0.945 226 R CB 1.760 32.099 30.300 0.065 0.000 1.219 226 R HN 0.173 nan 8.270 nan 0.000 0.434 227 V N 6.303 126.191 119.914 -0.043 0.000 2.333 227 V HA 0.337 4.457 4.120 -0.001 0.000 0.274 227 V C -2.085 173.950 176.094 -0.099 0.000 1.028 227 V CA -2.084 60.161 62.300 -0.091 0.000 0.851 227 V CB 1.355 33.147 31.823 -0.052 0.000 1.000 227 V HN 0.741 nan 8.190 nan 0.000 0.456 228 P HA 0.052 nan 4.420 nan 0.000 0.264 228 P C 0.027 177.286 177.300 -0.067 0.000 1.183 228 P CA 0.243 63.264 63.100 -0.133 0.000 0.763 228 P CB 0.459 32.022 31.700 -0.227 0.000 0.807 229 A N 3.901 126.707 122.820 -0.024 0.000 2.587 229 A HA 0.354 4.673 4.320 -0.001 0.000 0.235 229 A C 1.592 179.169 177.584 -0.012 0.000 1.044 229 A CA 0.806 52.843 52.037 -0.001 0.000 0.754 229 A CB -1.338 17.673 19.000 0.018 0.000 0.968 229 A HN 0.911 nan 8.150 nan 0.000 0.509 230 G N 1.932 110.730 108.800 -0.003 0.000 2.153 230 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.252 230 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.252 230 G C 0.402 175.290 174.900 -0.020 0.000 0.994 230 G CA 0.437 45.533 45.100 -0.007 0.000 0.698 230 G HN 1.231 nan 8.290 nan 0.000 0.521 231 S N -0.461 115.220 115.700 -0.031 0.000 2.528 231 S HA 0.466 4.935 4.470 -0.001 0.000 0.277 231 S C 0.565 175.150 174.600 -0.026 0.000 1.297 231 S CA -0.291 57.881 58.200 -0.047 0.000 1.052 231 S CB 1.936 65.090 63.200 -0.076 0.000 0.917 231 S HN 0.588 nan 8.310 nan 0.000 0.492 232 V N 5.110 125.007 119.914 -0.029 0.000 2.350 232 V HA 0.375 4.494 4.120 -0.001 0.000 0.276 232 V C -0.157 175.926 176.094 -0.019 0.000 1.028 232 V CA -0.492 61.797 62.300 -0.018 0.000 0.860 232 V CB 1.064 32.871 31.823 -0.026 0.000 0.990 232 V HN 0.655 nan 8.190 nan 0.000 0.453 233 V N 6.018 125.929 119.914 -0.006 0.000 2.540 233 V HA 0.764 4.883 4.120 -0.001 0.000 0.302 233 V C -0.141 175.948 176.094 -0.007 0.000 1.035 233 V CA -0.604 61.689 62.300 -0.012 0.000 0.873 233 V CB 1.875 33.691 31.823 -0.011 0.000 0.992 233 V HN 0.753 nan 8.190 nan 0.000 0.428 234 V N 1.085 120.987 119.914 -0.021 0.000 3.160 234 V HA 0.765 4.884 4.120 -0.001 0.000 0.310 234 V C -0.120 175.937 176.094 -0.063 0.000 1.181 234 V CA -0.666 61.617 62.300 -0.028 0.000 1.047 234 V CB 2.173 33.985 31.823 -0.019 0.000 1.068 234 V HN 0.700 nan 8.190 nan 0.000 0.441 235 S N 0.724 116.383 115.700 -0.068 0.000 2.565 235 S HA 0.808 5.278 4.470 -0.001 0.000 0.276 235 S C 0.316 174.821 174.600 -0.157 0.000 1.326 235 S CA 0.421 58.539 58.200 -0.136 0.000 1.045 235 S CB 0.861 64.059 63.200 -0.003 0.000 0.918 235 S HN 1.585 nan 8.310 nan 0.000 0.505 236 G N 1.876 110.490 108.800 -0.310 0.000 2.682 236 G HA2 0.539 4.499 3.960 -0.001 0.000 0.303 236 G HA3 0.539 4.499 3.960 -0.001 0.000 0.303 236 G C -1.648 173.085 174.900 -0.278 0.000 1.341 236 G CA -0.768 44.205 45.100 -0.212 0.000 0.784 236 G HN 0.620 nan 8.290 nan 0.000 0.497 237 N N -1.280 117.320 118.700 -0.167 0.000 2.455 237 N HA 0.594 5.334 4.740 -0.001 0.000 0.278 237 N C -1.459 173.956 175.510 -0.159 0.000 1.291 237 N CA -0.669 52.302 53.050 -0.131 0.000 0.780 237 N CB 2.724 41.182 38.487 -0.049 0.000 1.520 237 N HN 0.238 nan 8.380 nan 0.000 0.486 238 L N 1.991 123.121 121.223 -0.155 0.000 2.346 238 L HA 0.575 4.914 4.340 -0.001 0.000 0.276 238 L C -2.212 174.552 176.870 -0.176 0.000 1.006 238 L CA -1.690 53.023 54.840 -0.212 0.000 0.817 238 L CB 2.123 44.036 42.059 -0.243 0.000 1.272 238 L HN 0.325 nan 8.230 nan 0.000 0.421 239 P HA 0.151 nan 4.420 nan 0.000 0.281 239 P C -0.586 176.545 177.300 -0.283 0.000 1.249 239 P CA -0.473 62.496 63.100 -0.217 0.000 0.810 239 P CB 1.533 33.132 31.700 -0.169 0.000 1.008 240 S N 0.566 115.976 115.700 -0.484 0.000 2.589 240 S HA 0.245 4.714 4.470 -0.001 0.000 0.265 240 S C 1.762 176.191 174.600 -0.285 0.000 1.342 240 S CA 0.377 58.249 58.200 -0.546 0.000 1.005 240 S CB 0.011 62.458 63.200 -1.254 0.000 0.909 240 S HN 0.581 nan 8.310 nan 0.000 0.555 241 K N 0.935 121.231 120.400 -0.173 0.000 2.074 241 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 241 K C 1.649 178.201 176.600 -0.080 0.000 1.048 241 K CA 2.225 58.456 56.287 -0.093 0.000 0.926 241 K CB -1.818 30.655 32.500 -0.045 0.000 0.713 241 K HN 0.823 nan 8.250 nan 0.000 0.444 242 D N -0.870 119.484 120.400 -0.077 0.000 2.133 242 D HA -0.155 4.484 4.640 -0.001 0.000 0.192 242 D C 1.674 177.944 176.300 -0.050 0.000 1.001 242 D CA 2.621 56.599 54.000 -0.037 0.000 0.844 242 D CB -0.287 40.516 40.800 0.006 0.000 0.944 242 D HN 0.745 nan 8.370 nan 0.000 0.447 243 G N -0.236 108.503 108.800 -0.102 0.000 2.205 243 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.261 243 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.261 243 G C 1.174 176.048 174.900 -0.043 0.000 0.980 243 G CA 1.297 46.348 45.100 -0.080 0.000 0.632 243 G HN 0.504 nan 8.290 nan 0.000 0.533 244 S N -0.802 114.896 115.700 -0.003 0.000 2.496 244 S HA 0.481 4.950 4.470 -0.001 0.000 0.224 244 S C 0.738 175.457 174.600 0.197 0.000 0.996 244 S CA 1.288 59.544 58.200 0.094 0.000 0.927 244 S CB -0.169 63.115 63.200 0.139 0.000 0.774 244 S HN 1.896 nan 8.310 nan 0.000 0.524 245 Y N -0.168 120.133 120.300 0.001 0.000 2.744 245 Y HA 0.796 5.345 4.550 -0.001 0.000 0.330 245 Y C -0.863 175.038 175.900 0.001 0.000 1.263 245 Y CA -1.106 56.997 58.100 0.004 0.000 1.065 245 Y CB 0.803 39.269 38.460 0.009 0.000 1.306 245 Y HN 0.174 nan 8.280 nan 0.000 0.459 246 S N 0.806 116.559 115.700 0.088 0.000 2.550 246 S HA 0.845 5.315 4.470 -0.001 0.000 0.270 246 S C -1.940 172.738 174.600 0.131 0.000 1.145 246 S CA -0.858 57.327 58.200 -0.025 0.000 0.852 246 S CB 1.647 64.826 63.200 -0.034 0.000 1.119 246 S HN 0.894 nan 8.310 nan 0.000 0.465 247 L N 1.607 122.881 121.223 0.085 0.000 2.309 247 L HA 0.583 4.922 4.340 -0.001 0.000 0.261 247 L C -0.628 176.323 176.870 0.135 0.000 1.021 247 L CA -1.237 53.697 54.840 0.157 0.000 0.823 247 L CB 1.375 43.542 42.059 0.180 0.000 1.366 247 L HN 0.875 nan 8.230 nan 0.000 0.423 248 Y N 1.455 121.802 120.300 0.078 0.000 2.578 248 Y HA 0.302 4.852 4.550 -0.001 0.000 0.339 248 Y C 0.194 176.137 175.900 0.073 0.000 1.231 248 Y CA -0.125 58.026 58.100 0.085 0.000 1.461 248 Y CB 0.762 39.293 38.460 0.118 0.000 1.323 248 Y HN 0.770 nan 8.280 nan 0.000 0.590 249 C N 2.760 121.735 119.300 -0.541 0.000 3.320 249 C HA 0.922 5.382 4.460 -0.001 0.000 0.335 249 C C -0.644 174.035 174.990 -0.518 0.000 1.430 249 C CA -0.836 58.002 59.018 -0.301 0.000 1.271 249 C CB 0.730 28.393 27.740 -0.128 0.000 1.609 249 C HN 1.174 nan 8.230 nan 0.000 0.457 250 A N 0.492 123.211 122.820 -0.168 0.000 2.303 250 A HA 0.803 5.123 4.320 -0.001 0.000 0.317 250 A C -0.684 176.875 177.584 -0.042 0.000 1.149 250 A CA -0.456 51.515 52.037 -0.110 0.000 0.822 250 A CB 0.715 19.711 19.000 -0.007 0.000 1.131 250 A HN 1.561 nan 8.150 nan 0.000 0.493 251 V N 3.347 123.243 119.914 -0.029 0.000 2.487 251 V HA 0.297 4.416 4.120 -0.001 0.000 0.298 251 V C -0.251 175.843 176.094 0.001 0.000 1.028 251 V CA -0.227 62.094 62.300 0.035 0.000 0.860 251 V CB 1.444 33.300 31.823 0.055 0.000 0.991 251 V HN 0.740 nan 8.190 nan 0.000 0.427 252 I N 5.482 126.042 120.570 -0.017 0.000 2.363 252 I HA 0.149 4.319 4.170 -0.001 0.000 0.292 252 I C 0.980 177.071 176.117 -0.043 0.000 1.075 252 I CA 0.017 61.288 61.300 -0.047 0.000 1.333 252 I CB 1.285 39.237 38.000 -0.080 0.000 1.415 252 I HN 0.627 nan 8.210 nan 0.000 0.502 253 V N 2.211 122.106 119.914 -0.031 0.000 3.605 253 V HA 0.381 4.501 4.120 -0.001 0.000 0.284 253 V C 0.371 176.448 176.094 -0.028 0.000 1.386 253 V CA 0.122 62.408 62.300 -0.024 0.000 1.053 253 V CB -0.244 31.571 31.823 -0.014 0.000 0.857 253 V HN 0.776 nan 8.190 nan 0.000 0.436 254 K N 0.329 120.709 120.400 -0.034 0.000 2.610 254 K HA 0.459 4.778 4.320 -0.001 0.000 0.278 254 K C -1.753 174.826 176.600 -0.036 0.000 0.964 254 K CA -0.696 55.572 56.287 -0.033 0.000 0.859 254 K CB 2.209 34.690 32.500 -0.031 0.000 1.434 254 K HN -0.002 nan 8.250 nan 0.000 0.410 255 K N 2.330 122.710 120.400 -0.033 0.000 2.345 255 K HA 0.474 4.793 4.320 -0.001 0.000 0.255 255 K C -0.789 175.796 176.600 -0.025 0.000 0.934 255 K CA -0.585 55.683 56.287 -0.032 0.000 0.801 255 K CB 1.801 34.282 32.500 -0.032 0.000 1.137 255 K HN 0.516 nan 8.250 nan 0.000 0.424 256 V N -1.138 118.763 119.914 -0.021 0.000 3.155 256 V HA 0.504 4.623 4.120 -0.001 0.000 0.313 256 V C -0.189 175.898 176.094 -0.011 0.000 1.162 256 V CA -1.109 61.180 62.300 -0.018 0.000 1.048 256 V CB 1.842 33.652 31.823 -0.022 0.000 1.092 256 V HN 0.801 nan 8.190 nan 0.000 0.447 257 D N 1.423 121.817 120.400 -0.009 0.000 2.372 257 D HA 0.346 4.985 4.640 -0.001 0.000 0.243 257 D C 0.081 176.383 176.300 0.002 0.000 1.121 257 D CA 0.229 54.227 54.000 -0.003 0.000 0.898 257 D CB 1.934 42.733 40.800 -0.002 0.000 1.202 257 D HN 1.133 nan 8.370 nan 0.000 0.428 258 A N 3.342 126.168 122.820 0.009 0.000 2.310 258 A HA 0.465 4.784 4.320 -0.001 0.000 0.300 258 A C 0.206 177.803 177.584 0.023 0.000 1.269 258 A CA -0.362 51.687 52.037 0.019 0.000 0.909 258 A CB 0.029 19.044 19.000 0.025 0.000 1.144 258 A HN 0.697 nan 8.150 nan 0.000 0.540 259 K N 0.972 121.387 120.400 0.025 0.000 2.597 259 K HA 0.459 4.778 4.320 -0.001 0.000 0.282 259 K C -1.044 175.575 176.600 0.033 0.000 0.975 259 K CA -0.717 55.586 56.287 0.026 0.000 0.867 259 K CB 0.592 33.101 32.500 0.015 0.000 1.465 259 K HN 0.263 nan 8.250 nan 0.000 0.417 260 T N 2.110 116.686 114.554 0.037 0.000 2.902 260 T HA 0.181 4.531 4.350 -0.001 0.000 0.301 260 T C -0.345 174.372 174.700 0.029 0.000 1.012 260 T CA -0.032 62.094 62.100 0.044 0.000 1.151 260 T CB 0.056 68.951 68.868 0.046 0.000 0.946 260 T HN 0.367 nan 8.240 nan 0.000 0.542 261 R N 1.347 121.865 120.500 0.030 0.000 2.673 261 R HA 0.479 4.818 4.340 -0.001 0.000 0.281 261 R C 0.018 176.318 176.300 -0.001 0.000 0.991 261 R CA -0.730 55.370 56.100 -0.000 0.000 0.896 261 R CB 1.808 32.092 30.300 -0.026 0.000 1.201 261 R HN 0.797 nan 8.270 nan 0.000 0.457 262 S N 1.136 116.822 115.700 -0.024 0.000 2.624 262 S HA 0.165 4.635 4.470 -0.001 0.000 0.263 262 S C 0.962 175.503 174.600 -0.098 0.000 1.287 262 S CA -0.697 57.484 58.200 -0.032 0.000 0.990 262 S CB 1.177 64.361 63.200 -0.027 0.000 0.950 262 S HN 0.484 nan 8.310 nan 0.000 0.561 263 K N 0.451 120.782 120.400 -0.115 0.000 2.057 263 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 263 K C 2.123 178.620 176.600 -0.172 0.000 1.049 263 K CA 1.164 57.331 56.287 -0.200 0.000 0.931 263 K CB -1.011 31.392 32.500 -0.162 0.000 0.714 263 K HN 0.523 nan 8.250 nan 0.000 0.440 264 V N 0.709 120.562 119.914 -0.102 0.000 2.287 264 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 264 V C 2.492 178.522 176.094 -0.107 0.000 1.053 264 V CA 2.228 64.476 62.300 -0.087 0.000 1.027 264 V CB -1.197 30.595 31.823 -0.052 0.000 0.646 264 V HN 0.433 nan 8.190 nan 0.000 0.447 265 G N 0.224 108.963 108.800 -0.102 0.000 2.469 265 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 265 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 265 G C 1.496 176.302 174.900 -0.157 0.000 1.150 265 G CA 1.138 46.175 45.100 -0.106 0.000 0.763 265 G HN 0.375 nan 8.290 nan 0.000 0.561 266 I N 1.579 122.004 120.570 -0.242 0.000 2.179 266 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 266 I C 2.446 178.356 176.117 -0.345 0.000 1.088 266 I CA 1.118 62.186 61.300 -0.386 0.000 1.357 266 I CB -1.093 36.445 38.000 -0.770 0.000 1.051 266 I HN 0.136 nan 8.210 nan 0.000 0.409 267 N N 1.058 119.581 118.700 -0.295 0.000 2.104 267 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 267 N C 1.740 177.169 175.510 -0.135 0.000 1.024 267 N CA 1.337 54.270 53.050 -0.195 0.000 0.853 267 N CB -0.322 38.085 38.487 -0.133 0.000 1.008 267 N HN 0.498 nan 8.380 nan 0.000 0.424 268 E N 0.238 120.367 120.200 -0.118 0.000 2.110 268 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 268 E C 1.911 178.461 176.600 -0.084 0.000 0.988 268 E CA 0.439 56.789 56.400 -0.084 0.000 0.804 268 E CB -0.099 29.559 29.700 -0.070 0.000 0.745 268 E HN 0.147 nan 8.360 nan 0.000 0.458 269 L N 0.745 121.904 121.223 -0.106 0.000 2.093 269 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 269 L C 2.041 178.858 176.870 -0.089 0.000 1.085 269 L CA 1.301 56.086 54.840 -0.093 0.000 0.755 269 L CB -0.075 41.920 42.059 -0.106 0.000 0.904 269 L HN 0.103 nan 8.230 nan 0.000 0.435 270 L N -1.015 120.140 121.223 -0.113 0.000 2.275 270 L HA -0.153 4.186 4.340 -0.001 0.000 0.215 270 L C 2.356 179.189 176.870 -0.061 0.000 1.119 270 L CA 0.818 55.605 54.840 -0.089 0.000 0.790 270 L CB -0.380 41.615 42.059 -0.107 0.000 0.919 270 L HN 0.186 nan 8.230 nan 0.000 0.443 271 R N -1.097 119.367 120.500 -0.060 0.000 2.316 271 R HA -0.024 4.315 4.340 -0.001 0.000 0.202 271 R C 1.362 177.640 176.300 -0.036 0.000 1.029 271 R CA 0.728 56.803 56.100 -0.043 0.000 1.018 271 R CB -0.127 30.148 30.300 -0.041 0.000 0.888 271 R HN 0.146 nan 8.270 nan 0.000 0.471 272 T N 0.245 114.775 114.554 -0.040 0.000 3.105 272 T HA 0.276 4.625 4.350 -0.001 0.000 0.253 272 T C 0.422 175.105 174.700 -0.029 0.000 1.047 272 T CA 0.002 62.082 62.100 -0.033 0.000 0.944 272 T CB 0.172 69.018 68.868 -0.037 0.000 1.016 272 T HN 0.016 nan 8.240 nan 0.000 0.544 273 I N 1.794 122.347 120.570 -0.028 0.000 2.440 273 I HA 0.259 4.429 4.170 -0.001 0.000 0.294 273 I C 0.306 176.413 176.117 -0.017 0.000 0.995 273 I CA -0.888 60.398 61.300 -0.023 0.000 1.306 273 I CB 0.956 38.942 38.000 -0.023 0.000 1.407 273 I HN 0.001 nan 8.210 nan 0.000 0.501 274 D N 0.000 120.392 120.400 -0.014 0.000 6.856 274 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 274 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 274 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683