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 2vxu_1_I DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGPE LVKPGASVKV ScKASGYSFT DYFIYWVKQS HGKSLEWIGD DATA SEQUENCE IPYNGDTSYN QKFRDKATLT VDQSSTTAFM HLTSEDSAVY FcARGLXXXX DATA SEQUENCE RFWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDCG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.544 176.600 -0.094 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 1 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 2 I N 2.109 122.557 120.570 -0.203 0.000 2.471 2 I HA 0.055 4.225 4.170 0.000 0.000 0.286 2 I C 0.405 176.448 176.117 -0.123 0.000 1.079 2 I CA 0.583 61.737 61.300 -0.244 0.000 1.398 2 I CB 0.373 37.928 38.000 -0.742 0.000 1.403 2 I HN 0.138 nan 8.210 nan 0.000 0.530 3 Q N 6.871 126.659 119.800 -0.021 0.000 2.347 3 Q HA 0.614 4.954 4.340 0.000 0.000 0.271 3 Q C -1.398 174.637 176.000 0.058 0.000 1.064 3 Q CA -0.828 54.988 55.803 0.021 0.000 0.800 3 Q CB 3.055 31.802 28.738 0.014 0.000 1.304 3 Q HN 0.527 nan 8.270 nan 0.000 0.438 4 L N 2.554 123.819 121.223 0.070 0.000 2.342 4 L HA 0.396 4.736 4.340 0.000 0.000 0.276 4 L C -0.698 176.203 176.870 0.052 0.000 0.997 4 L CA -0.679 54.197 54.840 0.060 0.000 0.838 4 L CB 1.726 43.815 42.059 0.050 0.000 1.224 4 L HN 0.459 nan 8.230 nan 0.000 0.416 5 Q N 3.346 123.163 119.800 0.028 0.000 2.372 5 Q HA 0.345 4.685 4.340 0.000 0.000 0.259 5 Q C -0.978 175.036 176.000 0.024 0.000 0.993 5 Q CA -0.239 55.582 55.803 0.029 0.000 0.854 5 Q CB 1.323 30.070 28.738 0.015 0.000 1.231 5 Q HN 0.484 nan 8.270 nan 0.000 0.462 6 Q N 1.405 121.231 119.800 0.043 0.000 2.260 6 Q HA 0.438 4.778 4.340 0.000 0.000 0.238 6 Q C -0.183 175.849 176.000 0.055 0.000 0.948 6 Q CA -0.545 55.294 55.803 0.060 0.000 0.895 6 Q CB 1.324 30.110 28.738 0.081 0.000 1.218 6 Q HN 0.870 nan 8.270 nan 0.000 0.470 7 S N 0.030 115.772 115.700 0.069 0.000 2.600 7 S HA 0.398 4.868 4.470 0.000 0.000 0.265 7 S C 0.526 175.158 174.600 0.052 0.000 1.325 7 S CA -0.525 57.711 58.200 0.059 0.000 1.002 7 S CB 0.716 63.961 63.200 0.074 0.000 0.921 7 S HN 0.700 nan 8.310 nan 0.000 0.554 8 G N 0.554 109.378 108.800 0.040 0.000 2.653 8 G HA2 0.481 4.441 3.960 0.000 0.000 0.265 8 G HA3 0.481 4.441 3.960 0.000 0.000 0.265 8 G C -2.476 172.442 174.900 0.031 0.000 1.237 8 G CA -1.517 43.600 45.100 0.029 0.000 0.946 8 G HN 0.702 nan 8.290 nan 0.000 0.522 9 P HA 0.170 nan 4.420 nan 0.000 0.268 9 P C -0.724 176.592 177.300 0.027 0.000 1.205 9 P CA 0.173 63.287 63.100 0.024 0.000 0.771 9 P CB 1.168 32.873 31.700 0.009 0.000 0.858 10 E N 1.791 122.014 120.200 0.038 0.000 2.183 10 E HA 0.458 4.808 4.350 0.000 0.000 0.271 10 E C -0.803 175.826 176.600 0.049 0.000 0.919 10 E CA -0.875 55.547 56.400 0.037 0.000 0.781 10 E CB 2.037 31.754 29.700 0.029 0.000 1.140 10 E HN 0.292 nan 8.360 nan 0.000 0.402 11 L N 3.622 124.876 121.223 0.052 0.000 2.471 11 L HA 0.329 4.669 4.340 0.000 0.000 0.263 11 L C -1.142 175.784 176.870 0.093 0.000 0.985 11 L CA -0.737 54.153 54.840 0.082 0.000 0.868 11 L CB 1.322 43.421 42.059 0.066 0.000 1.203 11 L HN 0.343 nan 8.230 nan 0.000 0.429 12 V N 1.160 121.132 119.914 0.097 0.000 3.130 12 V HA 0.693 4.813 4.120 0.000 0.000 0.310 12 V C -0.498 175.640 176.094 0.073 0.000 1.158 12 V CA -1.059 61.284 62.300 0.072 0.000 1.029 12 V CB 1.987 33.829 31.823 0.033 0.000 1.057 12 V HN 0.510 nan 8.190 nan 0.000 0.436 13 K N 1.204 121.632 120.400 0.047 0.000 2.154 13 K HA 0.473 4.793 4.320 0.000 0.000 0.264 13 K C -2.672 173.936 176.600 0.014 0.000 1.008 13 K CA -1.712 54.590 56.287 0.026 0.000 0.937 13 K CB 0.639 33.146 32.500 0.012 0.000 1.002 13 K HN 0.501 nan 8.250 nan 0.000 0.469 14 P HA -0.092 nan 4.420 nan 0.000 0.263 14 P C 0.747 178.045 177.300 -0.003 0.000 1.175 14 P CA 0.979 64.080 63.100 0.001 0.000 0.761 14 P CB 0.242 31.937 31.700 -0.008 0.000 0.794 15 G N 0.913 109.711 108.800 -0.005 0.000 2.199 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 15 G C 0.509 175.403 174.900 -0.010 0.000 0.982 15 G CA 0.176 45.271 45.100 -0.008 0.000 0.632 15 G HN 0.864 nan 8.290 nan 0.000 0.529 16 A N -0.348 122.465 122.820 -0.012 0.000 2.249 16 A HA 0.865 5.185 4.320 0.000 0.000 0.281 16 A C 0.667 178.223 177.584 -0.048 0.000 1.127 16 A CA 0.923 52.949 52.037 -0.018 0.000 0.833 16 A CB 0.733 19.728 19.000 -0.009 0.000 1.140 16 A HN 1.112 nan 8.150 nan 0.000 0.502 17 S N -1.868 113.794 115.700 -0.065 0.000 2.599 17 S HA 0.704 5.174 4.470 0.000 0.000 0.294 17 S C -0.669 173.831 174.600 -0.167 0.000 1.094 17 S CA -0.136 57.964 58.200 -0.166 0.000 0.931 17 S CB 1.693 64.808 63.200 -0.141 0.000 1.093 17 S HN 1.517 nan 8.310 nan 0.000 0.488 18 V N -0.508 119.233 119.914 -0.289 0.000 3.049 18 V HA 0.761 4.881 4.120 0.000 0.000 0.309 18 V C -1.182 174.772 176.094 -0.234 0.000 1.148 18 V CA -0.962 61.225 62.300 -0.188 0.000 0.990 18 V CB 1.908 33.648 31.823 -0.139 0.000 1.039 18 V HN 0.807 nan 8.190 nan 0.000 0.430 19 K N 1.847 122.208 120.400 -0.065 0.000 2.535 19 K HA 0.731 5.051 4.320 0.000 0.000 0.253 19 K C -1.532 175.108 176.600 0.066 0.000 0.953 19 K CA -0.508 55.792 56.287 0.021 0.000 0.863 19 K CB 2.028 34.611 32.500 0.137 0.000 1.111 19 K HN 0.738 nan 8.250 nan 0.000 0.431 20 V N 3.310 123.222 119.914 -0.003 0.000 2.509 20 V HA 0.329 4.449 4.120 0.000 0.000 0.284 20 V C 0.075 176.260 176.094 0.151 0.000 1.047 20 V CA -0.482 61.847 62.300 0.050 0.000 0.952 20 V CB 1.386 33.197 31.823 -0.019 0.000 0.988 20 V HN 0.916 nan 8.190 nan 0.000 0.469 21 S N 3.097 118.893 115.700 0.160 0.000 2.664 21 S HA 0.673 5.144 4.470 0.000 0.000 0.304 21 S C -0.550 174.096 174.600 0.077 0.000 1.099 21 S CA -0.761 57.422 58.200 -0.028 0.000 1.003 21 S CB 1.833 64.934 63.200 -0.164 0.000 1.092 21 S HN 0.998 nan 8.310 nan 0.000 0.525 22 c N 2.486 121.060 118.600 -0.044 0.000 2.919 22 c HA 0.642 5.212 4.570 0.000 0.000 0.337 22 c C -0.753 173.292 174.090 -0.076 0.000 1.039 22 c CA -0.611 55.707 56.329 -0.018 0.000 1.373 22 c CB -0.425 42.039 42.510 -0.076 0.000 1.843 22 c HN 1.065 nan 8.230 nan 0.000 0.493 23 K N 4.216 124.573 120.400 -0.073 0.000 2.316 23 K HA 0.667 4.987 4.320 0.000 0.000 0.289 23 K C 0.119 176.692 176.600 -0.045 0.000 1.070 23 K CA 0.282 56.513 56.287 -0.094 0.000 0.928 23 K CB 0.796 33.246 32.500 -0.084 0.000 1.039 23 K HN 0.853 nan 8.250 nan 0.000 0.480 24 A N 3.726 126.519 122.820 -0.045 0.000 2.310 24 A HA 0.647 4.967 4.320 0.000 0.000 0.299 24 A C -0.678 176.850 177.584 -0.094 0.000 1.147 24 A CA -0.229 51.832 52.037 0.039 0.000 0.818 24 A CB 0.435 19.588 19.000 0.255 0.000 1.096 24 A HN 0.934 nan 8.150 nan 0.000 0.495 25 S N 0.060 115.736 115.700 -0.040 0.000 2.625 25 S HA 0.747 5.217 4.470 0.000 0.000 0.271 25 S C 0.411 175.001 174.600 -0.017 0.000 1.161 25 S CA 0.069 58.211 58.200 -0.097 0.000 0.820 25 S CB 1.091 64.248 63.200 -0.071 0.000 1.137 25 S HN 2.567 nan 8.310 nan 0.000 0.470 26 G N -0.188 108.586 108.800 -0.043 0.000 2.176 26 G HA2 -0.122 3.838 3.960 0.000 0.000 0.253 26 G HA3 -0.122 3.838 3.960 0.000 0.000 0.253 26 G C -0.279 174.672 174.900 0.084 0.000 0.979 26 G CA 0.969 46.074 45.100 0.008 0.000 0.641 26 G HN 2.110 nan 8.290 nan 0.000 0.530 27 Y N -1.902 118.360 120.300 -0.062 0.000 2.670 27 Y HA 0.780 5.330 4.550 -0.000 0.000 0.334 27 Y C -0.037 175.911 175.900 0.081 0.000 1.185 27 Y CA -1.000 57.078 58.100 -0.037 0.000 1.053 27 Y CB 0.704 39.052 38.460 -0.187 0.000 1.298 27 Y HN 0.312 nan 8.280 nan 0.000 0.459 28 S N 2.322 118.158 115.700 0.226 0.000 2.465 28 S HA 0.066 4.536 4.470 0.000 0.000 0.307 28 S C 0.642 175.390 174.600 0.247 0.000 1.187 28 S CA -0.291 58.034 58.200 0.208 0.000 1.141 28 S CB -0.900 62.472 63.200 0.287 0.000 1.108 28 S HN 0.637 nan 8.310 nan 0.000 0.525 29 F N 4.792 124.629 119.950 -0.189 0.000 2.126 29 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 29 F C 2.532 178.423 175.800 0.151 0.000 1.096 29 F CA 2.239 60.136 58.000 -0.171 0.000 1.255 29 F CB -0.649 38.229 39.000 -0.203 0.000 0.997 29 F HN 0.662 nan 8.300 nan 0.000 0.479 30 T N -3.516 111.113 114.554 0.125 0.000 3.085 30 T HA -0.045 4.305 4.350 0.000 0.000 0.263 30 T C 1.256 176.036 174.700 0.134 0.000 1.127 30 T CA 0.994 63.146 62.100 0.086 0.000 1.103 30 T CB -0.430 68.602 68.868 0.275 0.000 0.921 30 T HN 0.147 nan 8.240 nan 0.000 0.510 31 D N 0.246 120.768 120.400 0.202 0.000 2.349 31 D HA 0.169 4.809 4.640 0.000 0.000 0.224 31 D C -0.711 175.522 176.300 -0.111 0.000 1.029 31 D CA 0.460 54.489 54.000 0.049 0.000 0.879 31 D CB 0.016 40.833 40.800 0.028 0.000 0.906 31 D HN 0.527 nan 8.370 nan 0.000 0.528 32 Y N -0.970 119.443 120.300 0.189 0.000 2.470 32 Y HA 0.330 4.880 4.550 0.000 0.000 0.341 32 Y C -0.282 175.757 175.900 0.231 0.000 1.021 32 Y CA -1.352 56.885 58.100 0.227 0.000 1.025 32 Y CB 0.877 39.422 38.460 0.142 0.000 1.266 32 Y HN -0.324 nan 8.280 nan 0.000 0.448 33 F N 3.586 123.634 119.950 0.164 0.000 2.529 33 F HA 0.182 4.709 4.527 -0.000 0.000 0.365 33 F C 0.304 176.174 175.800 0.117 0.000 1.102 33 F CA -0.490 57.560 58.000 0.083 0.000 1.271 33 F CB 0.293 39.341 39.000 0.079 0.000 1.120 33 F HN 0.161 nan 8.300 nan 0.000 0.579 34 I N 4.467 125.101 120.570 0.106 0.000 2.336 34 I HA 0.182 4.352 4.170 0.000 0.000 0.292 34 I C -0.486 175.633 176.117 0.005 0.000 0.991 34 I CA -0.773 60.556 61.300 0.049 0.000 1.227 34 I CB 0.707 38.686 38.000 -0.035 0.000 1.366 34 I HN 0.417 nan 8.210 nan 0.000 0.466 35 Y N 4.298 124.525 120.300 -0.121 0.000 2.457 35 Y HA 0.441 4.991 4.550 0.000 0.000 0.333 35 Y C -0.502 175.273 175.900 -0.207 0.000 1.119 35 Y CA -0.431 57.667 58.100 -0.004 0.000 1.143 35 Y CB 1.741 40.214 38.460 0.022 0.000 1.230 35 Y HN 0.459 nan 8.280 nan 0.000 0.469 36 W N 1.219 122.613 121.300 0.156 0.000 2.785 36 W HA 0.755 5.415 4.660 0.000 0.000 0.333 36 W C -1.535 175.045 176.519 0.103 0.000 1.062 36 W CA -0.719 56.678 57.345 0.087 0.000 1.233 36 W CB 1.848 31.307 29.460 -0.001 0.000 1.413 36 W HN 0.105 nan 8.180 nan 0.000 0.489 37 V N 2.726 122.900 119.914 0.434 0.000 2.841 37 V HA 0.411 4.531 4.120 0.000 0.000 0.310 37 V C -0.635 175.693 176.094 0.389 0.000 1.090 37 V CA -1.576 60.955 62.300 0.385 0.000 0.930 37 V CB 1.982 34.085 31.823 0.465 0.000 1.014 37 V HN 0.415 nan 8.190 nan 0.000 0.425 38 K N 3.199 123.721 120.400 0.203 0.000 2.185 38 K HA 0.554 4.874 4.320 0.000 0.000 0.269 38 K C -0.685 175.981 176.600 0.110 0.000 0.987 38 K CA -0.501 55.795 56.287 0.016 0.000 0.865 38 K CB 1.456 33.906 32.500 -0.083 0.000 1.090 38 K HN 0.770 nan 8.250 nan 0.000 0.450 39 Q N 2.650 122.502 119.800 0.087 0.000 2.368 39 Q HA 0.253 4.593 4.340 0.000 0.000 0.263 39 Q C -1.276 174.754 176.000 0.050 0.000 1.009 39 Q CA -0.523 55.369 55.803 0.148 0.000 0.818 39 Q CB 1.568 30.503 28.738 0.329 0.000 1.239 39 Q HN 0.606 nan 8.270 nan 0.000 0.464 40 S N 2.171 117.913 115.700 0.071 0.000 2.616 40 S HA 0.141 4.611 4.470 0.000 0.000 0.277 40 S C -0.697 173.972 174.600 0.116 0.000 1.234 40 S CA -0.535 57.717 58.200 0.086 0.000 1.028 40 S CB 0.588 63.850 63.200 0.103 0.000 0.988 40 S HN 0.696 nan 8.310 nan 0.000 0.522 41 H N 0.645 119.744 119.070 0.050 0.000 3.216 41 H HA 0.291 4.847 4.556 0.000 0.000 0.283 41 H C 1.259 176.619 175.328 0.054 0.000 0.921 41 H CA 1.831 57.913 56.048 0.056 0.000 1.419 41 H CB -0.306 29.494 29.762 0.063 0.000 1.460 41 H HN 0.870 nan 8.280 nan 0.000 0.553 42 G N 3.472 112.121 108.800 -0.253 0.000 2.205 42 G HA2 -0.235 3.725 3.960 0.000 0.000 0.180 42 G HA3 -0.235 3.725 3.960 0.000 0.000 0.180 42 G C 0.656 175.517 174.900 -0.066 0.000 1.004 42 G CA 0.023 45.041 45.100 -0.137 0.000 0.670 42 G HN 0.785 nan 8.290 nan 0.000 0.496 43 K N -1.114 119.260 120.400 -0.042 0.000 3.512 43 K HA -0.190 4.130 4.320 0.000 0.000 0.309 43 K C 0.682 177.289 176.600 0.012 0.000 1.350 43 K CA 1.010 57.288 56.287 -0.014 0.000 0.960 43 K CB -1.919 30.558 32.500 -0.038 0.000 1.290 43 K HN 1.577 nan 8.250 nan 0.000 0.454 44 S N 1.260 116.981 115.700 0.036 0.000 2.489 44 S HA 0.541 5.011 4.470 0.000 0.000 0.277 44 S C 0.055 174.711 174.600 0.094 0.000 1.230 44 S CA -0.826 57.410 58.200 0.059 0.000 1.053 44 S CB 0.753 63.993 63.200 0.068 0.000 0.955 44 S HN 0.259 nan 8.310 nan 0.000 0.488 45 L N 3.674 124.958 121.223 0.103 0.000 2.307 45 L HA 0.594 4.934 4.340 0.000 0.000 0.284 45 L C 0.056 177.048 176.870 0.203 0.000 1.023 45 L CA -0.372 54.557 54.840 0.147 0.000 0.810 45 L CB 1.611 43.739 42.059 0.116 0.000 1.231 45 L HN 0.743 nan 8.230 nan 0.000 0.423 46 E N 1.913 122.264 120.200 0.252 0.000 2.256 46 E HA 0.144 4.494 4.350 0.000 0.000 0.268 46 E C -1.617 175.189 176.600 0.343 0.000 0.877 46 E CA -0.786 55.809 56.400 0.325 0.000 0.757 46 E CB 2.207 32.153 29.700 0.409 0.000 1.183 46 E HN 0.424 nan 8.360 nan 0.000 0.418 47 W N 5.225 126.659 121.300 0.224 0.000 2.308 47 W HA 0.167 4.827 4.660 -0.000 0.000 0.324 47 W C -0.240 176.390 176.519 0.184 0.000 1.387 47 W CA 0.087 57.560 57.345 0.214 0.000 1.250 47 W CB 0.310 29.906 29.460 0.226 0.000 1.257 47 W HN 0.663 nan 8.180 nan 0.000 0.554 48 I N 4.862 125.124 120.570 -0.513 0.000 2.429 48 I HA 0.309 4.479 4.170 0.000 0.000 0.247 48 I C 1.508 177.038 176.117 -0.978 0.000 1.099 48 I CA 1.097 61.947 61.300 -0.750 0.000 1.422 48 I CB -0.510 37.155 38.000 -0.559 0.000 1.112 48 I HN 0.607 nan 8.210 nan 0.000 0.430 49 G N 0.254 108.335 108.800 -1.198 0.000 2.322 49 G HA2 0.383 4.343 3.960 0.000 0.000 0.295 49 G HA3 0.383 4.343 3.960 0.000 0.000 0.295 49 G C -2.345 172.461 174.900 -0.157 0.000 1.369 49 G CA -0.540 44.039 45.100 -0.867 0.000 0.821 49 G HN 0.269 nan 8.290 nan 0.000 0.536 50 D N -1.580 118.775 120.400 -0.075 0.000 2.579 50 D HA 0.799 5.439 4.640 0.000 0.000 0.257 50 D C -0.033 176.161 176.300 -0.177 0.000 1.176 50 D CA -0.769 53.137 54.000 -0.155 0.000 0.914 50 D CB 2.349 42.761 40.800 -0.646 0.000 1.431 50 D HN 0.682 nan 8.370 nan 0.000 0.454 51 I N -1.492 118.963 120.570 -0.191 0.000 3.939 51 I HA 0.513 4.683 4.170 0.000 0.000 0.268 51 I C -2.382 173.375 176.117 -0.599 0.000 1.087 51 I CA -2.192 58.945 61.300 -0.271 0.000 1.350 51 I CB 2.718 40.661 38.000 -0.095 0.000 1.285 51 I HN 0.380 nan 8.210 nan 0.000 0.417 52 P HA 0.138 nan 4.420 nan 0.000 0.463 52 P C 0.060 177.296 177.300 -0.107 0.000 1.245 52 P CA -0.029 62.913 63.100 -0.264 0.000 1.854 52 P CB 0.476 31.772 31.700 -0.673 0.000 1.501 53 Y N 2.661 122.860 120.300 -0.169 0.000 2.439 53 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 53 Y C 1.068 176.942 175.900 -0.044 0.000 1.130 53 Y CA 2.000 60.057 58.100 -0.071 0.000 1.254 53 Y CB 0.068 38.497 38.460 -0.052 0.000 1.000 53 Y HN -0.034 nan 8.280 nan 0.000 0.554 54 N N -2.992 115.682 118.700 -0.044 0.000 1.941 54 N HA 0.168 4.908 4.740 0.000 0.000 0.229 54 N C 1.099 176.584 175.510 -0.040 0.000 1.397 54 N CA 0.754 53.778 53.050 -0.044 0.000 0.824 54 N CB 0.293 38.837 38.487 0.096 0.000 1.083 54 N HN 0.179 nan 8.380 nan 0.000 0.488 55 G N 0.042 108.807 108.800 -0.057 0.000 2.176 55 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 55 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 55 G C -0.714 174.157 174.900 -0.049 0.000 0.986 55 G CA 0.106 45.180 45.100 -0.042 0.000 0.643 55 G HN 0.492 nan 8.290 nan 0.000 0.522 56 D N 2.033 122.391 120.400 -0.069 0.000 2.450 56 D HA 0.413 5.053 4.640 0.000 0.000 0.247 56 D C 0.886 177.128 176.300 -0.097 0.000 1.162 56 D CA 1.552 55.521 54.000 -0.051 0.000 0.879 56 D CB 0.713 41.497 40.800 -0.026 0.000 1.163 56 D HN 0.490 nan 8.370 nan 0.000 0.472 57 T N -0.129 114.396 114.554 -0.048 0.000 2.887 57 T HA 0.551 4.901 4.350 0.000 0.000 0.288 57 T C -0.311 174.325 174.700 -0.106 0.000 1.021 57 T CA -0.896 61.116 62.100 -0.147 0.000 1.000 57 T CB 1.896 70.646 68.868 -0.196 0.000 1.034 57 T HN 0.116 nan 8.240 nan 0.000 0.467 58 S N 0.779 116.361 115.700 -0.198 0.000 2.526 58 S HA 0.736 5.206 4.470 0.000 0.000 0.293 58 S C -1.896 172.564 174.600 -0.233 0.000 1.092 58 S CA -0.669 57.530 58.200 -0.002 0.000 0.980 58 S CB 0.633 63.984 63.200 0.251 0.000 1.048 58 S HN 0.644 nan 8.310 nan 0.000 0.483 59 Y N 1.973 122.350 120.300 0.127 0.000 2.477 59 Y HA 0.420 4.971 4.550 0.000 0.000 0.347 59 Y C 0.367 176.198 175.900 -0.115 0.000 0.981 59 Y CA -1.062 56.962 58.100 -0.127 0.000 1.033 59 Y CB 1.103 39.541 38.460 -0.037 0.000 1.245 59 Y HN 0.591 nan 8.280 nan 0.000 0.455 60 N N 2.644 121.145 118.700 -0.332 0.000 2.440 60 N HA -0.059 4.681 4.740 0.000 0.000 0.265 60 N C 0.932 176.566 175.510 0.207 0.000 1.239 60 N CA 0.595 53.712 53.050 0.112 0.000 0.909 60 N CB 0.861 39.467 38.487 0.197 0.000 1.066 60 N HN 0.772 nan 8.380 nan 0.000 0.474 61 Q N 3.031 122.951 119.800 0.199 0.000 2.173 61 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 61 Q C 1.297 177.307 176.000 0.016 0.000 0.989 61 Q CA 1.424 57.292 55.803 0.108 0.000 0.872 61 Q CB -0.051 28.745 28.738 0.098 0.000 0.909 61 Q HN 0.658 nan 8.270 nan 0.000 0.420 62 K N -0.252 120.126 120.400 -0.036 0.000 2.211 62 K HA -0.148 4.172 4.320 0.000 0.000 0.204 62 K C 0.982 177.296 176.600 -0.476 0.000 1.047 62 K CA 1.121 57.233 56.287 -0.291 0.000 0.935 62 K CB 0.079 32.321 32.500 -0.430 0.000 0.728 62 K HN 0.097 nan 8.250 nan 0.000 0.452 63 F N -0.693 119.254 119.950 -0.004 0.000 2.706 63 F HA 0.242 4.769 4.527 0.000 0.000 0.313 63 F C 1.859 177.583 175.800 -0.128 0.000 1.096 63 F CA -0.514 57.465 58.000 -0.035 0.000 1.219 63 F CB 0.205 39.198 39.000 -0.012 0.000 1.051 63 F HN -0.148 nan 8.300 nan 0.000 0.568 64 R N 1.270 121.753 120.500 -0.030 0.000 2.119 64 R HA -0.175 4.165 4.340 0.000 0.000 0.246 64 R C 0.837 176.959 176.300 -0.297 0.000 1.146 64 R CA 2.092 58.023 56.100 -0.282 0.000 0.962 64 R CB -0.559 29.651 30.300 -0.150 0.000 0.863 64 R HN 0.215 nan 8.270 nan 0.000 0.442 65 D N -0.560 119.753 120.400 -0.145 0.000 2.348 65 D HA -0.057 4.583 4.640 0.000 0.000 0.211 65 D C 1.587 177.845 176.300 -0.071 0.000 0.998 65 D CA 0.479 54.413 54.000 -0.110 0.000 0.873 65 D CB 0.214 40.970 40.800 -0.073 0.000 0.925 65 D HN 0.110 nan 8.370 nan 0.000 0.524 66 K N 1.132 121.510 120.400 -0.036 0.000 2.099 66 K HA 0.161 4.481 4.320 0.000 0.000 0.203 66 K C 0.283 176.875 176.600 -0.013 0.000 1.047 66 K CA 0.457 56.753 56.287 0.016 0.000 0.963 66 K CB 0.238 32.816 32.500 0.131 0.000 0.759 66 K HN -0.046 nan 8.250 nan 0.000 0.451 67 A N 0.082 122.887 122.820 -0.024 0.000 2.324 67 A HA 0.630 4.950 4.320 0.000 0.000 0.330 67 A C -1.076 176.474 177.584 -0.056 0.000 1.165 67 A CA -0.585 51.425 52.037 -0.046 0.000 0.813 67 A CB 1.282 20.269 19.000 -0.022 0.000 1.197 67 A HN 0.221 nan 8.150 nan 0.000 0.484 68 T N 3.041 117.610 114.554 0.024 0.000 2.890 68 T HA 0.488 4.838 4.350 0.000 0.000 0.295 68 T C -0.521 174.232 174.700 0.089 0.000 0.993 68 T CA -0.206 61.951 62.100 0.095 0.000 0.979 68 T CB 0.481 69.369 68.868 0.032 0.000 0.967 68 T HN 0.469 nan 8.240 nan 0.000 0.441 69 L N 4.116 125.442 121.223 0.171 0.000 2.289 69 L HA 0.670 5.010 4.340 0.000 0.000 0.285 69 L C 0.842 177.769 176.870 0.095 0.000 1.049 69 L CA -0.649 54.214 54.840 0.039 0.000 0.804 69 L CB 1.028 43.070 42.059 -0.029 0.000 1.195 69 L HN 0.755 nan 8.230 nan 0.000 0.428 70 T N -0.124 114.522 114.554 0.153 0.000 2.831 70 T HA 0.790 5.140 4.350 0.000 0.000 0.287 70 T C -0.631 174.266 174.700 0.327 0.000 1.070 70 T CA -0.839 61.372 62.100 0.185 0.000 1.010 70 T CB 2.401 71.340 68.868 0.118 0.000 1.264 70 T HN 0.241 nan 8.240 nan 0.000 0.532 71 V N 0.355 120.462 119.914 0.322 0.000 2.969 71 V HA 0.592 4.712 4.120 0.000 0.000 0.304 71 V C -1.850 174.461 176.094 0.362 0.000 1.192 71 V CA -0.791 61.748 62.300 0.399 0.000 0.962 71 V CB 2.296 34.292 31.823 0.289 0.000 1.045 71 V HN 1.189 nan 8.190 nan 0.000 0.428 72 D N 2.531 123.172 120.400 0.401 0.000 2.471 72 D HA 0.395 5.035 4.640 0.000 0.000 0.245 72 D C 0.732 177.106 176.300 0.123 0.000 1.116 72 D CA -0.270 53.873 54.000 0.238 0.000 0.853 72 D CB 1.910 42.868 40.800 0.264 0.000 1.123 72 D HN 0.502 nan 8.370 nan 0.000 0.540 73 Q N 1.500 121.379 119.800 0.131 0.000 2.050 73 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 73 Q C 1.676 177.633 176.000 -0.073 0.000 0.980 73 Q CA 1.487 57.356 55.803 0.111 0.000 0.840 73 Q CB 0.085 28.896 28.738 0.123 0.000 0.898 73 Q HN 0.534 nan 8.270 nan 0.000 0.424 74 S N 1.018 116.691 115.700 -0.045 0.000 2.359 74 S HA -0.177 4.293 4.470 0.000 0.000 0.223 74 S C 1.998 176.523 174.600 -0.125 0.000 1.039 74 S CA 1.719 59.880 58.200 -0.066 0.000 1.042 74 S CB -0.345 62.835 63.200 -0.032 0.000 0.915 74 S HN 0.531 nan 8.310 nan 0.000 0.439 75 S N 0.676 116.295 115.700 -0.135 0.000 2.605 75 S HA 0.116 4.586 4.470 0.000 0.000 0.217 75 S C 0.783 175.175 174.600 -0.346 0.000 0.958 75 S CA 0.665 58.766 58.200 -0.165 0.000 0.919 75 S CB -0.723 62.439 63.200 -0.063 0.000 0.780 75 S HN 0.755 nan 8.310 nan 0.000 0.507 76 T N -1.033 113.140 114.554 -0.634 0.000 3.795 76 T HA -0.184 4.166 4.350 0.000 0.000 0.370 76 T C -0.062 173.977 174.700 -1.102 0.000 0.761 76 T CA 1.116 62.308 62.100 -1.513 0.000 1.923 76 T CB -2.926 65.251 68.868 -1.151 0.000 1.795 76 T HN 0.493 nan 8.240 nan 0.000 0.762 77 T N 1.381 115.596 114.554 -0.565 0.000 2.841 77 T HA 0.767 5.117 4.350 0.000 0.000 0.283 77 T C 0.227 174.889 174.700 -0.063 0.000 1.000 77 T CA -0.130 61.803 62.100 -0.278 0.000 0.977 77 T CB 1.830 70.488 68.868 -0.350 0.000 0.979 77 T HN 0.962 nan 8.240 nan 0.000 0.446 78 A N 2.632 125.443 122.820 -0.014 0.000 2.312 78 A HA 0.892 5.212 4.320 0.000 0.000 0.328 78 A C -1.178 176.405 177.584 -0.001 0.000 1.158 78 A CA -0.573 51.573 52.037 0.182 0.000 0.821 78 A CB 0.461 19.680 19.000 0.366 0.000 1.170 78 A HN 0.713 nan 8.150 nan 0.000 0.490 79 F N 0.570 120.719 119.950 0.332 0.000 2.551 79 F HA 0.611 5.138 4.527 0.000 0.000 0.316 79 F C 0.119 175.792 175.800 -0.211 0.000 1.089 79 F CA -0.412 57.658 58.000 0.116 0.000 0.915 79 F CB 2.384 41.417 39.000 0.055 0.000 1.186 79 F HN 0.498 nan 8.300 nan 0.000 0.456 80 M N 4.780 124.148 119.600 -0.385 0.000 2.053 80 M HA 0.290 4.770 4.480 0.000 0.000 0.297 80 M C -1.504 174.600 176.300 -0.327 0.000 0.921 80 M CA -0.323 54.541 55.300 -0.726 0.000 0.918 80 M CB 0.802 32.428 32.600 -1.623 0.000 1.499 80 M HN 0.734 nan 8.290 nan 0.000 0.422 81 H N 5.581 124.497 119.070 -0.258 0.000 2.496 81 H HA 0.776 5.332 4.556 0.000 0.000 0.342 81 H C -1.882 173.324 175.328 -0.203 0.000 1.170 81 H CA -0.213 55.726 56.048 -0.182 0.000 1.274 81 H CB 1.434 31.124 29.762 -0.120 0.000 1.538 81 H HN 0.796 nan 8.280 nan 0.000 0.542 82 L N 2.063 123.273 121.223 -0.023 0.000 2.643 82 L HA 0.189 4.530 4.340 0.000 0.000 0.256 82 L C -0.619 176.259 176.870 0.013 0.000 0.931 82 L CA -0.534 54.303 54.840 -0.005 0.000 0.895 82 L CB 2.446 44.497 42.059 -0.013 0.000 1.430 82 L HN 0.806 nan 8.230 nan 0.000 0.419 83 T N -3.325 111.248 114.554 0.032 0.000 2.887 83 T HA 0.334 4.684 4.350 0.000 0.000 0.292 83 T C 0.950 175.682 174.700 0.053 0.000 1.087 83 T CA 0.003 62.122 62.100 0.033 0.000 1.009 83 T CB 1.663 70.547 68.868 0.026 0.000 1.203 83 T HN 0.627 nan 8.240 nan 0.000 0.518 84 S N 0.126 115.852 115.700 0.044 0.000 2.419 84 S HA -0.179 4.292 4.470 0.000 0.000 0.235 84 S C 1.406 176.050 174.600 0.073 0.000 1.019 84 S CA 1.413 59.646 58.200 0.054 0.000 0.982 84 S CB -0.849 62.369 63.200 0.030 0.000 0.789 84 S HN 0.778 nan 8.310 nan 0.000 0.490 85 E N 1.635 121.877 120.200 0.069 0.000 2.333 85 E HA -0.037 4.313 4.350 0.000 0.000 0.198 85 E C 1.279 177.959 176.600 0.134 0.000 1.007 85 E CA 1.050 57.502 56.400 0.086 0.000 0.845 85 E CB -0.282 29.456 29.700 0.064 0.000 0.766 85 E HN 0.615 nan 8.360 nan 0.000 0.507 86 D N -0.149 120.340 120.400 0.149 0.000 2.348 86 D HA 0.033 4.673 4.640 0.000 0.000 0.211 86 D C -0.053 176.407 176.300 0.267 0.000 0.998 86 D CA 0.257 54.398 54.000 0.234 0.000 0.873 86 D CB 0.087 40.998 40.800 0.185 0.000 0.925 86 D HN -0.041 nan 8.370 nan 0.000 0.524 87 S N 0.737 116.543 115.700 0.178 0.000 2.544 87 S HA 0.401 4.871 4.470 0.000 0.000 0.290 87 S C 0.356 175.022 174.600 0.110 0.000 1.276 87 S CA -0.149 58.146 58.200 0.159 0.000 1.075 87 S CB 0.926 64.200 63.200 0.123 0.000 0.849 87 S HN 0.372 nan 8.310 nan 0.000 0.494 88 A N 3.035 125.899 122.820 0.072 0.000 2.456 88 A HA 0.570 4.890 4.320 0.000 0.000 0.294 88 A C -1.503 175.992 177.584 -0.148 0.000 1.057 88 A CA -0.764 51.205 52.037 -0.113 0.000 0.623 88 A CB 0.589 19.334 19.000 -0.424 0.000 1.338 88 A HN 0.542 nan 8.150 nan 0.000 0.464 89 V N 1.151 120.939 119.914 -0.211 0.000 2.370 89 V HA 0.492 4.612 4.120 0.000 0.000 0.279 89 V C -1.232 174.655 176.094 -0.345 0.000 1.029 89 V CA -0.137 62.037 62.300 -0.209 0.000 0.870 89 V CB 0.570 32.295 31.823 -0.163 0.000 0.984 89 V HN 0.647 nan 8.190 nan 0.000 0.451 90 Y N 4.503 124.743 120.300 -0.100 0.000 2.330 90 Y HA 0.639 5.189 4.550 0.000 0.000 0.336 90 Y C -0.208 175.675 175.900 -0.028 0.000 1.036 90 Y CA -0.548 57.588 58.100 0.060 0.000 1.125 90 Y CB 1.366 39.906 38.460 0.133 0.000 1.194 90 Y HN 0.496 nan 8.280 nan 0.000 0.469 91 F N 2.246 122.445 119.950 0.415 0.000 2.480 91 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 91 F C 0.119 175.944 175.800 0.041 0.000 1.091 91 F CA -1.102 57.069 58.000 0.285 0.000 0.972 91 F CB 1.150 40.401 39.000 0.419 0.000 1.150 91 F HN 0.543 nan 8.300 nan 0.000 0.467 92 c N 1.266 119.745 118.600 -0.202 0.000 2.365 92 c HA 1.001 5.571 4.570 0.000 0.000 0.349 92 c C -0.258 173.546 174.090 -0.477 0.000 1.191 92 c CA -0.686 55.123 56.329 -0.867 0.000 2.114 92 c CB 0.457 42.094 42.510 -1.454 0.000 2.367 92 c HN 1.081 nan 8.230 nan 0.000 0.530 93 A N 2.262 124.745 122.820 -0.562 0.000 2.549 93 A HA 0.762 5.082 4.320 0.000 0.000 0.297 93 A C -0.651 176.749 177.584 -0.307 0.000 1.061 93 A CA -0.626 51.059 52.037 -0.587 0.000 0.690 93 A CB 1.056 19.252 19.000 -1.341 0.000 1.287 93 A HN 0.990 nan 8.150 nan 0.000 0.402 94 R N 1.138 121.517 120.500 -0.203 0.000 2.242 94 R HA 0.406 4.746 4.340 0.000 0.000 0.334 94 R C 1.212 177.439 176.300 -0.121 0.000 1.071 94 R CA 1.295 57.339 56.100 -0.092 0.000 0.922 94 R CB -0.038 30.134 30.300 -0.214 0.000 1.023 94 R HN 1.957 nan 8.270 nan 0.000 0.458 95 G N 4.086 112.884 108.800 -0.003 0.000 2.200 95 G HA2 -0.328 3.632 3.960 0.000 0.000 0.268 95 G HA3 -0.328 3.632 3.960 0.000 0.000 0.268 95 G C 0.315 174.877 174.900 -0.565 0.000 0.986 95 G CA 0.572 45.535 45.100 -0.229 0.000 0.677 95 G HN 0.745 nan 8.290 nan 0.000 0.532 102 F N 0.709 120.615 119.950 -0.074 0.000 2.444 102 F HA 0.498 5.025 4.527 0.000 0.000 0.342 102 F C -0.786 174.981 175.800 -0.056 0.000 1.121 102 F CA -0.638 57.372 58.000 0.017 0.000 0.997 102 F CB 1.108 40.048 39.000 -0.100 0.000 1.130 102 F HN -0.018 nan 8.300 nan 0.000 0.454 103 W N 1.589 122.949 121.300 0.101 0.000 2.606 103 W HA 0.668 5.328 4.660 -0.000 0.000 0.332 103 W C 0.491 177.075 176.519 0.108 0.000 1.052 103 W CA -1.144 56.238 57.345 0.062 0.000 1.223 103 W CB 1.374 30.826 29.460 -0.014 0.000 1.383 103 W HN 0.702 nan 8.180 nan 0.000 0.524 104 G N 1.721 110.699 108.800 0.295 0.000 2.667 104 G HA2 0.112 4.072 3.960 0.000 0.000 0.250 104 G HA3 0.112 4.072 3.960 0.000 0.000 0.250 104 G C 0.737 175.874 174.900 0.394 0.000 1.212 104 G CA -0.373 44.877 45.100 0.252 0.000 0.874 104 G HN 0.575 nan 8.290 nan 0.000 0.561 105 Q N 0.023 119.974 119.800 0.251 0.000 2.451 105 Q HA 0.244 4.584 4.340 0.000 0.000 0.206 105 Q C 0.816 176.918 176.000 0.169 0.000 0.947 105 Q CA 0.939 56.887 55.803 0.242 0.000 0.937 105 Q CB -0.212 28.605 28.738 0.133 0.000 1.025 105 Q HN 1.820 nan 8.270 nan 0.000 0.511 106 G N 0.177 108.968 108.800 -0.015 0.000 2.675 106 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 106 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 106 G C -0.956 173.809 174.900 -0.225 0.000 1.215 106 G CA -0.296 44.458 45.100 -0.578 0.000 0.777 106 G HN 0.198 nan 8.290 nan 0.000 0.638 107 T N 1.429 115.874 114.554 -0.181 0.000 2.881 107 T HA 0.519 4.869 4.350 0.000 0.000 0.291 107 T C -0.117 174.597 174.700 0.023 0.000 0.990 107 T CA -0.465 61.630 62.100 -0.010 0.000 0.976 107 T CB 1.655 70.579 68.868 0.093 0.000 0.970 107 T HN 1.103 nan 8.240 nan 0.000 0.438 108 L N 5.164 126.399 121.223 0.020 0.000 2.319 108 L HA 0.594 4.934 4.340 0.000 0.000 0.280 108 L C -0.805 176.126 176.870 0.102 0.000 1.099 108 L CA 0.047 54.917 54.840 0.050 0.000 0.828 108 L CB 0.504 42.577 42.059 0.025 0.000 1.150 108 L HN 0.435 nan 8.230 nan 0.000 0.442 109 V N 4.515 124.530 119.914 0.169 0.000 2.409 109 V HA 0.519 4.639 4.120 0.000 0.000 0.291 109 V C -0.117 176.070 176.094 0.156 0.000 1.020 109 V CA -0.459 61.946 62.300 0.174 0.000 0.848 109 V CB 1.711 33.696 31.823 0.270 0.000 0.990 109 V HN 0.865 nan 8.190 nan 0.000 0.430 110 T N 4.400 119.029 114.554 0.125 0.000 2.809 110 T HA 0.550 4.900 4.350 0.000 0.000 0.284 110 T C -0.426 174.364 174.700 0.150 0.000 0.992 110 T CA -0.441 61.744 62.100 0.142 0.000 0.957 110 T CB 1.589 70.542 68.868 0.140 0.000 0.942 110 T HN 0.318 nan 8.240 nan 0.000 0.439 111 V N 2.923 122.923 119.914 0.143 0.000 2.370 111 V HA 0.804 4.924 4.120 0.000 0.000 0.283 111 V C 0.095 176.256 176.094 0.113 0.000 1.023 111 V CA -0.494 61.873 62.300 0.113 0.000 0.857 111 V CB 1.247 33.119 31.823 0.082 0.000 0.985 111 V HN 0.927 nan 8.190 nan 0.000 0.443 112 S N 2.989 118.751 115.700 0.102 0.000 2.537 112 S HA 0.672 5.142 4.470 0.000 0.000 0.271 112 S C 0.474 175.038 174.600 -0.060 0.000 1.148 112 S CA 0.263 58.473 58.200 0.017 0.000 0.868 112 S CB 2.048 65.281 63.200 0.056 0.000 1.115 112 S HN 0.984 nan 8.310 nan 0.000 0.461 113 A N 2.312 125.053 122.820 -0.133 0.000 2.218 113 A HA 0.672 4.992 4.320 0.000 0.000 0.209 113 A C 1.121 178.576 177.584 -0.216 0.000 1.168 113 A CA 0.697 52.658 52.037 -0.128 0.000 0.804 113 A CB -0.694 18.245 19.000 -0.100 0.000 0.834 113 A HN 1.319 nan 8.150 nan 0.000 0.482 114 A N 0.982 123.536 122.820 -0.444 0.000 2.425 114 A HA 0.441 4.761 4.320 0.000 0.000 0.242 114 A C 0.517 177.824 177.584 -0.461 0.000 1.077 114 A CA 0.040 51.690 52.037 -0.646 0.000 0.781 114 A CB 0.048 18.280 19.000 -1.281 0.000 1.020 114 A HN 0.614 nan 8.150 nan 0.000 0.494 115 K N 0.738 121.013 120.400 -0.207 0.000 2.123 115 K HA 0.520 4.840 4.320 0.000 0.000 0.248 115 K C -0.546 176.204 176.600 0.250 0.000 0.969 115 K CA -0.495 55.815 56.287 0.038 0.000 0.882 115 K CB 0.616 33.136 32.500 0.033 0.000 1.080 115 K HN 0.429 nan 8.250 nan 0.000 0.441 116 T N 2.097 116.856 114.554 0.341 0.000 2.849 116 T HA 0.033 4.383 4.350 0.000 0.000 0.289 116 T C -0.544 174.332 174.700 0.294 0.000 1.010 116 T CA 0.350 62.673 62.100 0.372 0.000 1.161 116 T CB -0.027 68.970 68.868 0.216 0.000 0.989 116 T HN 0.590 nan 8.240 nan 0.000 0.523 117 T N 6.298 121.068 114.554 0.360 0.000 3.011 117 T HA 0.427 4.777 4.350 0.000 0.000 0.303 117 T C -2.682 172.158 174.700 0.233 0.000 0.997 117 T CA -1.155 61.093 62.100 0.246 0.000 1.007 117 T CB 2.085 71.069 68.868 0.193 0.000 1.017 117 T HN 0.297 nan 8.240 nan 0.000 0.443 118 P HA 0.338 nan 4.420 nan 0.000 0.274 118 P C -2.730 174.576 177.300 0.010 0.000 1.231 118 P CA -1.667 61.493 63.100 0.099 0.000 0.790 118 P CB -0.103 31.652 31.700 0.091 0.000 0.951 119 P HA 0.146 nan 4.420 nan 0.000 0.276 119 P C -0.489 176.756 177.300 -0.092 0.000 1.244 119 P CA -0.172 62.903 63.100 -0.041 0.000 0.801 119 P CB 0.594 32.202 31.700 -0.152 0.000 1.006 120 S N 0.291 115.912 115.700 -0.132 0.000 2.525 120 S HA 0.393 4.863 4.470 0.000 0.000 0.278 120 S C -0.041 174.253 174.600 -0.510 0.000 1.234 120 S CA -0.571 57.419 58.200 -0.351 0.000 1.058 120 S CB 0.676 63.623 63.200 -0.421 0.000 0.983 120 S HN 0.214 nan 8.310 nan 0.000 0.495 121 V N 4.078 123.663 119.914 -0.549 0.000 2.409 121 V HA 0.441 4.561 4.120 0.000 0.000 0.291 121 V C -1.431 174.425 176.094 -0.397 0.000 1.020 121 V CA -0.678 61.387 62.300 -0.390 0.000 0.848 121 V CB 0.595 32.293 31.823 -0.209 0.000 0.990 121 V HN 0.785 nan 8.190 nan 0.000 0.430 122 Y N 5.850 126.166 120.300 0.028 0.000 2.429 122 Y HA 0.628 5.178 4.550 0.000 0.000 0.342 122 Y C -2.289 173.642 175.900 0.052 0.000 1.004 122 Y CA -3.169 54.954 58.100 0.039 0.000 1.075 122 Y CB 2.048 40.533 38.460 0.042 0.000 1.214 122 Y HN 0.410 nan 8.280 nan 0.000 0.455 123 P HA 0.325 nan 4.420 nan 0.000 0.282 123 P C -1.065 176.328 177.300 0.154 0.000 1.249 123 P CA -0.341 62.862 63.100 0.172 0.000 0.806 123 P CB 1.512 33.307 31.700 0.158 0.000 0.984 124 L N 1.997 123.301 121.223 0.136 0.000 2.318 124 L HA 0.666 5.007 4.340 0.000 0.000 0.277 124 L C 0.246 177.134 176.870 0.031 0.000 1.008 124 L CA -0.655 54.238 54.840 0.087 0.000 0.846 124 L CB 1.315 43.428 42.059 0.091 0.000 1.220 124 L HN 0.370 nan 8.230 nan 0.000 0.423 125 A N 5.094 127.941 122.820 0.045 0.000 2.350 125 A HA 0.912 5.232 4.320 0.000 0.000 0.324 125 A C -2.521 175.098 177.584 0.058 0.000 1.118 125 A CA -1.574 50.486 52.037 0.039 0.000 0.783 125 A CB 1.038 20.143 19.000 0.176 0.000 1.236 125 A HN 0.390 nan 8.150 nan 0.000 0.457 126 P HA 0.099 nan 4.420 nan 0.000 0.266 126 P C 0.893 178.251 177.300 0.096 0.000 1.195 126 P CA 0.409 63.550 63.100 0.069 0.000 0.768 126 P CB 0.755 32.508 31.700 0.087 0.000 0.838 127 G N 1.025 109.863 108.800 0.065 0.000 2.712 127 G HA2 0.050 4.010 3.960 0.000 0.000 0.212 127 G HA3 0.050 4.010 3.960 0.000 0.000 0.212 127 G C 0.494 175.429 174.900 0.058 0.000 1.142 127 G CA 0.440 45.575 45.100 0.058 0.000 0.789 127 G HN 0.718 nan 8.290 nan 0.000 0.535 128 S N -2.194 113.544 115.700 0.063 0.000 2.697 128 S HA 0.673 5.143 4.470 0.000 0.000 0.289 128 S C 0.801 175.444 174.600 0.072 0.000 1.149 128 S CA 0.171 58.404 58.200 0.056 0.000 0.850 128 S CB 1.591 64.814 63.200 0.039 0.000 1.151 128 S HN 0.418 nan 8.310 nan 0.000 0.491 129 A N 0.260 123.114 122.820 0.057 0.000 2.208 129 A HA 0.634 4.954 4.320 0.000 0.000 0.209 129 A C 1.304 178.922 177.584 0.058 0.000 1.161 129 A CA 0.445 52.518 52.037 0.060 0.000 0.782 129 A CB -1.341 17.681 19.000 0.036 0.000 0.816 129 A HN 1.606 nan 8.150 nan 0.000 0.477 130 A N 0.518 123.367 122.820 0.048 0.000 2.580 130 A HA 0.284 4.604 4.320 0.000 0.000 0.244 130 A C 0.367 177.980 177.584 0.049 0.000 1.045 130 A CA 0.615 52.676 52.037 0.040 0.000 0.761 130 A CB -0.228 18.791 19.000 0.032 0.000 0.962 130 A HN 0.632 nan 8.150 nan 0.000 0.512 131 Q N 2.469 122.294 119.800 0.042 0.000 2.304 131 Q HA 0.477 4.817 4.340 0.000 0.000 0.270 131 Q C -1.375 174.644 176.000 0.031 0.000 1.035 131 Q CA -0.442 55.389 55.803 0.045 0.000 0.781 131 Q CB 1.653 30.423 28.738 0.052 0.000 1.261 131 Q HN 0.593 nan 8.270 nan 0.000 0.444 132 T N 4.138 118.707 114.554 0.026 0.000 2.770 132 T HA 0.211 4.561 4.350 0.000 0.000 0.283 132 T C 0.043 174.753 174.700 0.016 0.000 0.988 132 T CA -0.298 61.813 62.100 0.018 0.000 0.957 132 T CB 0.552 69.429 68.868 0.014 0.000 0.930 132 T HN 0.871 nan 8.240 nan 0.000 0.443 133 N N 2.211 120.920 118.700 0.014 0.000 2.735 133 N HA -0.255 4.485 4.740 0.000 0.000 0.248 133 N C 0.400 175.919 175.510 0.014 0.000 1.083 133 N CA 1.173 54.230 53.050 0.012 0.000 0.703 133 N CB -1.568 36.925 38.487 0.009 0.000 1.005 133 N HN 0.766 nan 8.380 nan 0.000 0.550 134 S N -3.190 112.521 115.700 0.019 0.000 3.382 134 S HA -0.224 4.246 4.470 0.000 0.000 0.293 134 S C -0.011 174.604 174.600 0.026 0.000 1.262 134 S CA 1.400 59.614 58.200 0.023 0.000 0.969 134 S CB -0.747 62.464 63.200 0.018 0.000 1.136 134 S HN 0.533 nan 8.310 nan 0.000 0.635 135 M N 0.490 120.103 119.600 0.023 0.000 2.602 135 M HA 0.739 5.219 4.480 0.000 0.000 0.312 135 M C -0.122 176.190 176.300 0.020 0.000 1.181 135 M CA -0.690 54.618 55.300 0.015 0.000 0.910 135 M CB 1.736 34.335 32.600 -0.002 0.000 1.723 135 M HN 0.065 nan 8.290 nan 0.000 0.459 136 V N 1.371 121.289 119.914 0.007 0.000 2.709 136 V HA 0.677 4.797 4.120 0.000 0.000 0.308 136 V C -0.852 175.175 176.094 -0.110 0.000 1.062 136 V CA -0.138 62.154 62.300 -0.013 0.000 0.901 136 V CB 2.390 34.258 31.823 0.076 0.000 1.003 136 V HN 0.961 nan 8.190 nan 0.000 0.425 137 T N 7.903 122.382 114.554 -0.126 0.000 2.794 137 T HA 0.690 5.040 4.350 0.000 0.000 0.280 137 T C -0.416 174.130 174.700 -0.255 0.000 0.987 137 T CA -0.159 61.837 62.100 -0.173 0.000 0.993 137 T CB 1.026 69.842 68.868 -0.086 0.000 0.939 137 T HN 0.537 nan 8.240 nan 0.000 0.449 138 L N 1.456 122.463 121.223 -0.360 0.000 2.256 138 L HA 0.986 5.326 4.340 0.000 0.000 0.261 138 L C 0.596 177.327 176.870 -0.232 0.000 1.022 138 L CA -0.988 53.628 54.840 -0.374 0.000 0.828 138 L CB 2.146 43.848 42.059 -0.595 0.000 1.374 138 L HN 0.822 nan 8.230 nan 0.000 0.436 139 G N -1.018 107.785 108.800 0.005 0.000 2.550 139 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 139 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 139 G C -2.304 172.862 174.900 0.444 0.000 1.402 139 G CA -0.347 44.925 45.100 0.286 0.000 0.784 139 G HN 0.583 nan 8.290 nan 0.000 0.482 140 c N -0.356 118.491 118.600 0.412 0.000 2.535 140 c HA 0.689 5.259 4.570 0.000 0.000 0.319 140 c C -0.616 173.581 174.090 0.178 0.000 1.171 140 c CA -0.588 55.868 56.329 0.210 0.000 1.394 140 c CB 0.839 43.355 42.510 0.011 0.000 1.990 140 c HN 0.789 nan 8.230 nan 0.000 0.466 141 L N 4.808 126.130 121.223 0.165 0.000 2.272 141 L HA 0.731 5.072 4.340 0.000 0.000 0.289 141 L C -0.662 176.276 176.870 0.114 0.000 1.032 141 L CA 0.181 55.126 54.840 0.176 0.000 0.810 141 L CB 1.175 43.378 42.059 0.239 0.000 1.205 141 L HN 0.503 nan 8.230 nan 0.000 0.422 142 V N 5.721 125.702 119.914 0.112 0.000 2.313 142 V HA 0.490 4.610 4.120 0.000 0.000 0.278 142 V C -0.117 176.098 176.094 0.201 0.000 1.017 142 V CA -0.668 61.677 62.300 0.075 0.000 0.823 142 V CB 0.989 32.833 31.823 0.033 0.000 1.010 142 V HN 0.762 nan 8.190 nan 0.000 0.443 143 K N 3.077 123.562 120.400 0.142 0.000 2.378 143 K HA 0.653 4.973 4.320 0.000 0.000 0.252 143 K C 0.592 177.275 176.600 0.139 0.000 0.931 143 K CA 0.077 56.460 56.287 0.160 0.000 0.794 143 K CB 1.809 34.429 32.500 0.200 0.000 1.181 143 K HN 0.922 nan 8.250 nan 0.000 0.425 144 G N 3.274 112.120 108.800 0.077 0.000 2.298 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.287 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.287 144 G C -0.846 174.098 174.900 0.073 0.000 1.075 144 G CA 0.904 46.026 45.100 0.036 0.000 0.960 144 G HN 0.627 nan 8.290 nan 0.000 0.502 145 Y N -1.968 118.356 120.300 0.038 0.000 2.549 145 Y HA 0.886 5.436 4.550 0.000 0.000 0.339 145 Y C -0.545 175.504 175.900 0.247 0.000 1.053 145 Y CA -3.176 54.911 58.100 -0.020 0.000 1.105 145 Y CB 1.613 39.850 38.460 -0.372 0.000 1.258 145 Y HN 0.523 nan 8.280 nan 0.000 0.478 146 F N 3.722 123.835 119.950 0.272 0.000 2.654 146 F HA 0.638 5.165 4.527 0.000 0.000 0.314 146 F C -3.106 172.975 175.800 0.470 0.000 1.116 146 F CA -2.028 56.195 58.000 0.371 0.000 1.017 146 F CB 2.353 41.472 39.000 0.198 0.000 1.285 146 F HN 0.467 nan 8.300 nan 0.000 0.448 147 P HA 0.258 nan 4.420 nan 0.000 0.301 147 P C -1.077 176.194 177.300 -0.049 0.000 1.309 147 P CA -0.322 62.292 63.100 -0.809 0.000 0.782 147 P CB 1.258 32.368 31.700 -0.983 0.000 1.282 148 E N 0.278 120.306 120.200 -0.288 0.000 2.418 148 E HA 0.147 4.497 4.350 0.000 0.000 0.261 148 E C -1.714 174.818 176.600 -0.114 0.000 1.070 148 E CA -0.851 55.436 56.400 -0.190 0.000 0.931 148 E CB -0.367 29.087 29.700 -0.410 0.000 0.954 148 E HN 0.441 nan 8.360 nan 0.000 0.439 149 P HA 0.257 nan 4.420 nan 0.000 0.288 149 P C -0.954 176.328 177.300 -0.029 0.000 1.297 149 P CA -0.599 62.477 63.100 -0.039 0.000 0.864 149 P CB 1.036 32.700 31.700 -0.060 0.000 1.237 150 V N -3.247 116.587 119.914 -0.133 0.000 2.919 150 V HA 0.874 4.994 4.120 0.000 0.000 0.316 150 V C -0.164 175.850 176.094 -0.134 0.000 1.077 150 V CA -0.669 61.501 62.300 -0.217 0.000 0.977 150 V CB 1.106 32.619 31.823 -0.517 0.000 1.039 150 V HN 0.791 nan 8.190 nan 0.000 0.441 151 T N 0.163 114.641 114.554 -0.126 0.000 2.856 151 T HA 0.824 5.174 4.350 0.000 0.000 0.283 151 T C -0.643 173.981 174.700 -0.127 0.000 1.008 151 T CA -0.696 61.344 62.100 -0.100 0.000 0.997 151 T CB 1.539 70.358 68.868 -0.082 0.000 0.992 151 T HN 0.952 nan 8.240 nan 0.000 0.454 152 V N 2.907 122.753 119.914 -0.113 0.000 2.588 152 V HA 0.786 4.906 4.120 0.000 0.000 0.304 152 V C 0.451 176.451 176.094 -0.157 0.000 1.042 152 V CA -0.710 61.485 62.300 -0.175 0.000 0.877 152 V CB 1.561 33.295 31.823 -0.148 0.000 0.996 152 V HN 1.328 nan 8.190 nan 0.000 0.425 153 T N -0.095 114.310 114.554 -0.248 0.000 2.888 153 T HA 0.775 5.125 4.350 0.000 0.000 0.288 153 T C -1.549 172.922 174.700 -0.382 0.000 1.063 153 T CA -0.745 61.259 62.100 -0.159 0.000 1.010 153 T CB 2.043 70.870 68.868 -0.069 0.000 1.214 153 T HN 0.462 nan 8.240 nan 0.000 0.533 154 W N 0.542 121.825 121.300 -0.029 0.000 2.739 154 W HA 0.551 5.211 4.660 -0.000 0.000 0.331 154 W C -0.166 176.344 176.519 -0.015 0.000 1.049 154 W CA -0.484 56.847 57.345 -0.024 0.000 1.234 154 W CB 1.006 30.446 29.460 -0.034 0.000 1.404 154 W HN 0.816 nan 8.180 nan 0.000 0.477 155 N N 1.761 120.577 118.700 0.193 0.000 2.716 155 N HA -0.243 4.497 4.740 0.000 0.000 0.250 155 N C 0.123 175.673 175.510 0.067 0.000 1.033 155 N CA 1.710 54.832 53.050 0.120 0.000 0.727 155 N CB -1.665 36.902 38.487 0.134 0.000 0.950 155 N HN 0.531 nan 8.380 nan 0.000 0.541 156 S N -3.095 112.622 115.700 0.028 0.000 3.635 156 S HA -0.115 4.355 4.470 0.000 0.000 0.328 156 S C 1.373 175.983 174.600 0.016 0.000 1.135 156 S CA 1.626 59.830 58.200 0.006 0.000 0.942 156 S CB -1.579 61.624 63.200 0.005 0.000 0.930 156 S HN 1.661 nan 8.310 nan 0.000 0.512 157 G N -0.148 108.673 108.800 0.035 0.000 2.217 157 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 157 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 157 G C 0.927 175.853 174.900 0.044 0.000 0.990 157 G CA 0.922 46.043 45.100 0.036 0.000 0.627 157 G HN 1.756 nan 8.290 nan 0.000 0.522 158 S N -1.024 114.706 115.700 0.050 0.000 2.522 158 S HA 0.435 4.905 4.470 0.000 0.000 0.227 158 S C 0.838 175.467 174.600 0.049 0.000 0.986 158 S CA 1.159 59.385 58.200 0.043 0.000 0.929 158 S CB 0.323 63.547 63.200 0.040 0.000 0.769 158 S HN 1.130 nan 8.310 nan 0.000 0.529 159 L N 2.493 123.762 121.223 0.077 0.000 2.337 159 L HA 0.571 4.911 4.340 0.000 0.000 0.269 159 L C 0.527 177.435 176.870 0.063 0.000 1.018 159 L CA 0.011 54.889 54.840 0.065 0.000 0.876 159 L CB 1.295 43.414 42.059 0.100 0.000 1.236 159 L HN 0.255 nan 8.230 nan 0.000 0.436 160 S N -0.038 115.670 115.700 0.012 0.000 2.619 160 S HA 0.277 4.747 4.470 0.000 0.000 0.238 160 S C 0.722 175.290 174.600 -0.053 0.000 1.068 160 S CA -0.204 57.995 58.200 -0.001 0.000 0.926 160 S CB 0.105 63.306 63.200 0.002 0.000 0.864 160 S HN 0.456 nan 8.310 nan 0.000 0.493 161 S N 1.325 116.986 115.700 -0.066 0.000 2.565 161 S HA 0.559 5.029 4.470 0.000 0.000 0.274 161 S C 1.091 175.600 174.600 -0.151 0.000 1.309 161 S CA 0.284 58.427 58.200 -0.095 0.000 1.043 161 S CB 0.792 63.953 63.200 -0.066 0.000 0.939 161 S HN 1.156 nan 8.310 nan 0.000 0.504 162 G N 1.505 110.185 108.800 -0.200 0.000 2.143 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 162 G C -0.036 174.626 174.900 -0.395 0.000 0.991 162 G CA 0.017 44.959 45.100 -0.264 0.000 0.689 162 G HN 0.666 nan 8.290 nan 0.000 0.522 163 V N 2.074 121.741 119.914 -0.412 0.000 2.481 163 V HA 0.593 4.713 4.120 0.000 0.000 0.286 163 V C 0.102 175.853 176.094 -0.573 0.000 1.042 163 V CA -0.740 61.336 62.300 -0.373 0.000 0.928 163 V CB 1.538 33.289 31.823 -0.120 0.000 0.986 163 V HN 0.377 nan 8.190 nan 0.000 0.462 164 H N 2.077 121.067 119.070 -0.132 0.000 2.823 164 H HA 0.367 4.924 4.556 0.000 0.000 0.332 164 H C -0.668 174.449 175.328 -0.351 0.000 0.980 164 H CA -0.462 55.381 56.048 -0.341 0.000 1.286 164 H CB 1.906 31.337 29.762 -0.553 0.000 1.541 164 H HN 0.513 nan 8.280 nan 0.000 0.521 165 T N 4.971 119.413 114.554 -0.188 0.000 2.770 165 T HA 0.281 4.631 4.350 0.000 0.000 0.297 165 T C 0.272 174.881 174.700 -0.152 0.000 0.997 165 T CA -0.489 61.582 62.100 -0.049 0.000 0.949 165 T CB -0.092 68.801 68.868 0.042 0.000 0.941 165 T HN 0.187 nan 8.240 nan 0.000 0.457 166 F N 3.816 123.843 119.950 0.129 0.000 2.389 166 F HA 0.383 4.910 4.527 0.000 0.000 0.337 166 F C -1.618 174.242 175.800 0.101 0.000 1.112 166 F CA -2.394 55.669 58.000 0.106 0.000 1.192 166 F CB 0.028 39.085 39.000 0.095 0.000 1.185 166 F HN 0.336 nan 8.300 nan 0.000 0.552 167 P HA 0.111 nan 4.420 nan 0.000 0.267 167 P C -0.870 176.556 177.300 0.211 0.000 1.200 167 P CA -0.263 62.954 63.100 0.195 0.000 0.772 167 P CB 0.415 32.226 31.700 0.186 0.000 0.855 168 A N 2.436 125.365 122.820 0.181 0.000 2.445 168 A HA 0.425 4.745 4.320 0.000 0.000 0.242 168 A C 0.228 177.933 177.584 0.202 0.000 1.075 168 A CA -0.180 51.979 52.037 0.204 0.000 0.777 168 A CB -0.217 18.895 19.000 0.187 0.000 1.013 168 A HN 0.474 nan 8.150 nan 0.000 0.493 169 V N 0.764 120.784 119.914 0.176 0.000 2.667 169 V HA 0.709 4.829 4.120 0.000 0.000 0.308 169 V C -0.353 175.779 176.094 0.063 0.000 1.048 169 V CA -1.100 61.271 62.300 0.117 0.000 0.928 169 V CB 1.435 33.298 31.823 0.067 0.000 1.004 169 V HN 0.801 nan 8.190 nan 0.000 0.444 170 L N 4.245 125.446 121.223 -0.035 0.000 2.283 170 L HA 0.435 4.775 4.340 0.000 0.000 0.287 170 L C 0.486 177.260 176.870 -0.161 0.000 1.073 170 L CA 0.475 55.171 54.840 -0.240 0.000 0.822 170 L CB 0.709 42.600 42.059 -0.281 0.000 1.186 170 L HN 0.844 nan 8.230 nan 0.000 0.436 171 Q N 3.870 123.565 119.800 -0.175 0.000 2.771 171 Q HA 0.208 4.548 4.340 0.000 0.000 0.239 171 Q C 0.135 176.054 176.000 -0.135 0.000 1.231 171 Q CA -0.264 55.471 55.803 -0.113 0.000 1.056 171 Q CB 0.397 29.091 28.738 -0.073 0.000 1.284 171 Q HN 0.756 nan 8.270 nan 0.000 0.558 172 S N 2.262 117.880 115.700 -0.136 0.000 3.578 172 S HA -0.170 4.300 4.470 0.000 0.000 0.449 172 S C 0.034 174.535 174.600 -0.165 0.000 0.853 172 S CA 0.736 58.861 58.200 -0.126 0.000 1.348 172 S CB -0.960 62.188 63.200 -0.087 0.000 0.907 172 S HN 0.914 nan 8.310 nan 0.000 0.627 173 D N -1.188 119.080 120.400 -0.220 0.000 2.653 173 D HA -0.198 4.442 4.640 0.000 0.000 0.184 173 D C 0.072 176.176 176.300 -0.328 0.000 0.993 173 D CA 2.122 55.956 54.000 -0.278 0.000 1.027 173 D CB -0.921 39.732 40.800 -0.245 0.000 1.089 173 D HN 0.718 nan 8.370 nan 0.000 0.447 174 L N -0.429 120.615 121.223 -0.298 0.000 2.323 174 L HA 0.549 4.889 4.340 0.000 0.000 0.265 174 L C -0.220 176.399 176.870 -0.419 0.000 1.012 174 L CA -1.059 53.620 54.840 -0.268 0.000 0.820 174 L CB 1.328 43.313 42.059 -0.124 0.000 1.334 174 L HN -0.200 nan 8.230 nan 0.000 0.427 175 Y N -0.410 119.668 120.300 -0.371 0.000 2.387 175 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 175 Y C 0.165 175.734 175.900 -0.551 0.000 1.133 175 Y CA -0.479 57.289 58.100 -0.554 0.000 1.152 175 Y CB 2.133 40.038 38.460 -0.925 0.000 1.215 175 Y HN 0.373 nan 8.280 nan 0.000 0.466 176 T N 4.590 119.109 114.554 -0.059 0.000 2.921 176 T HA 0.654 5.004 4.350 0.000 0.000 0.297 176 T C -1.286 173.528 174.700 0.189 0.000 1.013 176 T CA -0.713 61.440 62.100 0.088 0.000 0.990 176 T CB 1.017 69.929 68.868 0.074 0.000 1.023 176 T HN 0.477 nan 8.240 nan 0.000 0.447 177 L N 0.200 121.590 121.223 0.280 0.000 2.303 177 L HA 1.046 5.387 4.340 0.000 0.000 0.256 177 L C -0.336 176.667 176.870 0.222 0.000 1.034 177 L CA -0.986 54.003 54.840 0.248 0.000 0.832 177 L CB 1.651 43.875 42.059 0.275 0.000 1.403 177 L HN 0.636 nan 8.230 nan 0.000 0.419 178 S N -0.736 115.116 115.700 0.255 0.000 2.570 178 S HA 0.863 5.333 4.470 0.000 0.000 0.286 178 S C -0.656 174.198 174.600 0.423 0.000 1.099 178 S CA -0.520 57.843 58.200 0.273 0.000 0.913 178 S CB 1.525 64.836 63.200 0.184 0.000 1.085 178 S HN 0.990 nan 8.310 nan 0.000 0.480 179 S N 1.076 117.015 115.700 0.398 0.000 2.532 179 S HA 0.759 5.229 4.470 0.000 0.000 0.299 179 S C -0.523 174.385 174.600 0.513 0.000 1.105 179 S CA -0.489 57.998 58.200 0.478 0.000 1.018 179 S CB 1.087 64.565 63.200 0.464 0.000 1.021 179 S HN 1.237 nan 8.310 nan 0.000 0.483 180 S N 3.045 118.979 115.700 0.391 0.000 2.578 180 S HA 0.860 5.330 4.470 0.000 0.000 0.301 180 S C -0.815 173.651 174.600 -0.223 0.000 1.091 180 S CA -0.680 57.599 58.200 0.132 0.000 1.032 180 S CB 1.621 64.953 63.200 0.220 0.000 1.064 180 S HN 0.852 nan 8.310 nan 0.000 0.508 181 V N 1.580 121.150 119.914 -0.573 0.000 2.841 181 V HA 0.740 4.860 4.120 0.000 0.000 0.310 181 V C -1.137 174.684 176.094 -0.454 0.000 1.090 181 V CA -0.190 61.680 62.300 -0.718 0.000 0.930 181 V CB 2.388 33.361 31.823 -1.416 0.000 1.014 181 V HN 1.155 nan 8.190 nan 0.000 0.425 182 T N 5.791 120.158 114.554 -0.311 0.000 2.809 182 T HA 0.699 5.049 4.350 0.000 0.000 0.284 182 T C -0.622 173.977 174.700 -0.168 0.000 0.992 182 T CA -0.373 61.608 62.100 -0.198 0.000 0.957 182 T CB 1.306 70.113 68.868 -0.102 0.000 0.942 182 T HN 1.074 nan 8.240 nan 0.000 0.439 183 V N 1.191 121.024 119.914 -0.136 0.000 3.040 183 V HA 0.789 4.910 4.120 0.000 0.000 0.312 183 V C -3.121 172.963 176.094 -0.016 0.000 1.115 183 V CA -3.492 58.762 62.300 -0.075 0.000 0.998 183 V CB 1.681 33.464 31.823 -0.068 0.000 1.042 183 V HN 0.449 nan 8.190 nan 0.000 0.433 184 P HA 0.147 nan 4.420 nan 0.000 0.265 184 P C 1.043 178.384 177.300 0.069 0.000 1.193 184 P CA 0.571 63.690 63.100 0.031 0.000 0.765 184 P CB 0.770 32.486 31.700 0.027 0.000 0.823 185 S N 1.465 117.209 115.700 0.073 0.000 2.400 185 S HA -0.203 4.267 4.470 0.000 0.000 0.232 185 S C 1.762 176.419 174.600 0.095 0.000 1.025 185 S CA 1.630 59.896 58.200 0.109 0.000 0.993 185 S CB -1.359 61.892 63.200 0.085 0.000 0.808 185 S HN 0.571 nan 8.310 nan 0.000 0.478 186 S N 2.101 117.838 115.700 0.061 0.000 2.447 186 S HA -0.123 4.348 4.470 0.000 0.000 0.233 186 S C 1.953 176.585 174.600 0.054 0.000 1.006 186 S CA 1.226 59.452 58.200 0.043 0.000 0.957 186 S CB -1.276 61.941 63.200 0.028 0.000 0.773 186 S HN 0.835 nan 8.310 nan 0.000 0.507 187 T N -3.336 111.269 114.554 0.085 0.000 2.937 187 T HA 0.084 4.434 4.350 0.000 0.000 0.260 187 T C 0.136 174.942 174.700 0.177 0.000 1.051 187 T CA 0.019 62.182 62.100 0.106 0.000 1.141 187 T CB -0.423 68.504 68.868 0.098 0.000 0.879 187 T HN 0.604 nan 8.240 nan 0.000 0.459 188 W N 2.874 124.174 121.300 -0.001 0.000 2.702 188 W HA 0.548 5.208 4.660 -0.000 0.000 0.331 188 W C -2.496 174.027 176.519 0.007 0.000 1.049 188 W CA -2.472 54.876 57.345 0.005 0.000 1.230 188 W CB 2.186 31.647 29.460 0.002 0.000 1.408 188 W HN -0.153 nan 8.180 nan 0.000 0.492 189 P HA -0.008 nan 4.420 nan 0.000 0.262 189 P C 1.114 178.166 177.300 -0.414 0.000 1.304 189 P CA 0.735 63.147 63.100 -1.146 0.000 0.859 189 P CB 0.277 31.171 31.700 -1.343 0.000 1.310 190 S N -0.587 114.992 115.700 -0.201 0.000 2.383 190 S HA -0.122 4.348 4.470 0.000 0.000 0.229 190 S C 0.787 175.366 174.600 -0.035 0.000 1.030 190 S CA 0.740 58.883 58.200 -0.095 0.000 1.002 190 S CB -0.784 62.386 63.200 -0.050 0.000 0.829 190 S HN 0.271 nan 8.310 nan 0.000 0.467 191 E N 1.843 122.056 120.200 0.020 0.000 2.191 191 E HA 0.413 4.763 4.350 0.000 0.000 0.274 191 E C -0.343 176.348 176.600 0.153 0.000 0.948 191 E CA -0.539 55.907 56.400 0.076 0.000 0.802 191 E CB 1.475 31.233 29.700 0.096 0.000 1.137 191 E HN 0.441 nan 8.360 nan 0.000 0.397 192 T N -1.287 113.356 114.554 0.148 0.000 2.913 192 T HA 0.348 4.698 4.350 0.000 0.000 0.297 192 T C -0.002 174.859 174.700 0.268 0.000 1.029 192 T CA -0.692 61.537 62.100 0.215 0.000 1.104 192 T CB 0.674 69.629 68.868 0.145 0.000 0.964 192 T HN 0.128 nan 8.240 nan 0.000 0.532 193 V N 2.884 123.002 119.914 0.340 0.000 2.525 193 V HA 0.558 4.678 4.120 0.000 0.000 0.299 193 V C -0.166 176.116 176.094 0.313 0.000 1.034 193 V CA -0.718 61.757 62.300 0.291 0.000 0.863 193 V CB 2.090 34.003 31.823 0.150 0.000 0.999 193 V HN 1.193 nan 8.190 nan 0.000 0.423 194 T N 3.458 118.193 114.554 0.301 0.000 2.879 194 T HA 0.375 4.725 4.350 0.000 0.000 0.290 194 T C -0.266 174.408 174.700 -0.043 0.000 0.993 194 T CA -0.453 61.732 62.100 0.141 0.000 0.975 194 T CB 1.248 70.159 68.868 0.071 0.000 0.981 194 T HN 0.954 nan 8.240 nan 0.000 0.439 195 c N 3.007 121.358 118.600 -0.414 0.000 2.388 195 c HA 0.712 5.282 4.570 0.000 0.000 0.362 195 c C 0.013 173.804 174.090 -0.499 0.000 1.266 195 c CA -1.126 54.606 56.329 -0.995 0.000 2.028 195 c CB -1.064 40.556 42.510 -1.484 0.000 2.440 195 c HN 0.889 nan 8.230 nan 0.000 0.547 196 N N 2.004 120.429 118.700 -0.458 0.000 2.469 196 N HA 0.569 5.309 4.740 0.000 0.000 0.253 196 N C -1.071 174.281 175.510 -0.262 0.000 0.970 196 N CA -0.448 52.442 53.050 -0.266 0.000 0.940 196 N CB 1.706 40.084 38.487 -0.181 0.000 1.128 196 N HN 0.639 nan 8.380 nan 0.000 0.503 197 V N 1.226 121.011 119.914 -0.215 0.000 2.448 197 V HA 0.829 4.949 4.120 0.000 0.000 0.295 197 V C -0.278 175.729 176.094 -0.146 0.000 1.025 197 V CA -0.760 61.423 62.300 -0.196 0.000 0.859 197 V CB 1.292 32.992 31.823 -0.205 0.000 0.988 197 V HN 0.768 nan 8.190 nan 0.000 0.431 198 A N 3.077 125.817 122.820 -0.133 0.000 2.371 198 A HA 0.690 5.010 4.320 0.000 0.000 0.311 198 A C -0.751 176.790 177.584 -0.071 0.000 1.068 198 A CA -0.503 51.478 52.037 -0.093 0.000 0.744 198 A CB 1.022 19.969 19.000 -0.087 0.000 1.239 198 A HN 0.981 nan 8.150 nan 0.000 0.435 199 H N 4.509 123.476 119.070 -0.171 0.000 2.645 199 H HA 0.275 4.831 4.556 0.000 0.000 0.257 199 H C -2.172 173.087 175.328 -0.115 0.000 1.269 199 H CA -1.967 53.970 56.048 -0.186 0.000 1.409 199 H CB 1.332 30.974 29.762 -0.200 0.000 1.434 199 H HN 0.382 nan 8.280 nan 0.000 0.505 200 P HA -0.191 nan 4.420 nan 0.000 0.216 200 P C 1.460 178.589 177.300 -0.284 0.000 1.154 200 P CA 1.836 64.811 63.100 -0.208 0.000 0.865 200 P CB 0.179 31.782 31.700 -0.161 0.000 0.789 201 A N -0.069 122.455 122.820 -0.493 0.000 1.940 201 A HA -0.184 4.136 4.320 0.000 0.000 0.219 201 A C 2.146 179.563 177.584 -0.277 0.000 1.176 201 A CA 2.395 54.187 52.037 -0.409 0.000 0.631 201 A CB -1.337 17.385 19.000 -0.463 0.000 0.814 201 A HN 0.387 nan 8.150 nan 0.000 0.446 202 S N -2.497 113.022 115.700 -0.301 0.000 2.554 202 S HA 0.311 4.781 4.470 0.000 0.000 0.226 202 S C 0.499 175.093 174.600 -0.010 0.000 0.980 202 S CA 0.707 58.894 58.200 -0.022 0.000 0.939 202 S CB -0.201 63.115 63.200 0.194 0.000 0.832 202 S HN 0.772 nan 8.310 nan 0.000 0.486 203 S N 1.011 116.674 115.700 -0.061 0.000 3.682 203 S HA -0.125 4.345 4.470 0.000 0.000 0.354 203 S C -0.001 174.591 174.600 -0.014 0.000 1.034 203 S CA 0.903 59.079 58.200 -0.039 0.000 1.084 203 S CB -2.271 60.913 63.200 -0.028 0.000 0.903 203 S HN 0.770 nan 8.310 nan 0.000 0.470 204 T N 2.122 116.677 114.554 0.002 0.000 2.794 204 T HA 0.552 4.902 4.350 0.000 0.000 0.280 204 T C -0.017 174.670 174.700 -0.022 0.000 0.987 204 T CA -0.475 61.629 62.100 0.008 0.000 0.993 204 T CB 1.380 70.275 68.868 0.046 0.000 0.939 204 T HN 0.222 nan 8.240 nan 0.000 0.449 205 K N 2.211 122.590 120.400 -0.036 0.000 2.541 205 K HA 0.628 4.948 4.320 0.000 0.000 0.250 205 K C -1.530 175.034 176.600 -0.059 0.000 0.950 205 K CA -0.658 55.597 56.287 -0.054 0.000 0.805 205 K CB 2.219 34.691 32.500 -0.048 0.000 1.166 205 K HN 0.299 nan 8.250 nan 0.000 0.430 206 V N 2.685 122.549 119.914 -0.082 0.000 2.531 206 V HA 0.289 4.409 4.120 0.000 0.000 0.301 206 V C -1.047 174.984 176.094 -0.104 0.000 1.034 206 V CA -0.925 61.323 62.300 -0.085 0.000 0.865 206 V CB 1.966 33.730 31.823 -0.099 0.000 0.995 206 V HN 0.707 nan 8.190 nan 0.000 0.424 207 D N 4.034 124.386 120.400 -0.080 0.000 2.460 207 D HA 0.289 4.929 4.640 0.000 0.000 0.232 207 D C -0.329 175.936 176.300 -0.058 0.000 1.079 207 D CA -0.609 53.341 54.000 -0.083 0.000 0.864 207 D CB 2.117 42.883 40.800 -0.056 0.000 1.048 207 D HN 0.289 nan 8.370 nan 0.000 0.523 208 K N 2.268 122.621 120.400 -0.080 0.000 2.253 208 K HA 0.147 4.467 4.320 0.000 0.000 0.277 208 K C -0.295 176.317 176.600 0.020 0.000 1.053 208 K CA -0.624 55.646 56.287 -0.029 0.000 0.892 208 K CB 0.750 33.225 32.500 -0.042 0.000 1.102 208 K HN 0.087 nan 8.250 nan 0.000 0.469 209 K N 5.429 125.869 120.400 0.067 0.000 2.298 209 K HA 0.170 4.490 4.320 0.000 0.000 0.280 209 K C -0.313 176.394 176.600 0.178 0.000 1.032 209 K CA -0.537 55.826 56.287 0.127 0.000 0.958 209 K CB 0.483 33.052 32.500 0.116 0.000 0.978 209 K HN 0.544 nan 8.250 nan 0.000 0.472 210 I N 5.592 126.315 120.570 0.254 0.000 2.322 210 I HA 0.113 4.283 4.170 0.000 0.000 0.292 210 I C -0.054 176.346 176.117 0.472 0.000 1.060 210 I CA -0.518 60.959 61.300 0.295 0.000 1.309 210 I CB 0.623 38.726 38.000 0.172 0.000 1.415 210 I HN 0.256 nan 8.210 nan 0.000 0.492 211 V N 8.850 128.979 119.914 0.358 0.000 2.472 211 V HA 0.356 4.476 4.120 0.000 0.000 0.290 211 V C -1.947 174.365 176.094 0.363 0.000 1.037 211 V CA -1.660 60.822 62.300 0.304 0.000 0.908 211 V CB 1.471 33.391 31.823 0.163 0.000 0.985 211 V HN 0.584 nan 8.190 nan 0.000 0.454 212 P HA 0.213 nan 4.420 nan 0.000 0.267 212 P C 0.067 177.454 177.300 0.144 0.000 1.200 212 P CA -0.217 63.002 63.100 0.198 0.000 0.772 212 P CB 0.324 31.932 31.700 -0.153 0.000 0.855 213 R N 0.243 120.838 120.500 0.158 0.000 2.549 213 R HA 0.176 4.517 4.340 0.000 0.000 0.344 213 R C 0.026 176.370 176.300 0.073 0.000 0.979 213 R CA -0.388 55.771 56.100 0.098 0.000 1.140 213 R CB 0.068 30.428 30.300 0.100 0.000 1.377 213 R HN 0.412 nan 8.270 nan 0.000 0.541 214 D N 1.098 121.544 120.400 0.077 0.000 2.383 214 D HA 0.042 4.682 4.640 0.000 0.000 0.248 214 D C 0.231 176.547 176.300 0.027 0.000 1.170 214 D CA -0.468 53.565 54.000 0.054 0.000 0.977 214 D CB 1.633 42.472 40.800 0.066 0.000 1.120 214 D HN 0.332 nan 8.370 nan 0.000 0.481 215 C N -1.031 118.281 119.300 0.021 0.000 2.751 215 C HA 0.706 5.166 4.460 0.000 0.000 0.248 215 C C 0.909 175.902 174.990 0.006 0.000 1.710 215 C CA 0.032 59.056 59.018 0.009 0.000 1.676 215 C CB -0.973 26.773 27.740 0.010 0.000 3.106 215 C HN 1.008 nan 8.230 nan 0.000 0.502 216 G N 0.000 108.803 108.800 0.005 0.000 5.446 216 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 216 G CA 0.000 45.102 45.100 0.002 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925