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 1soz_1_B DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRGLNTNSH NQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KSNDGETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGYIGI GGRXXXXXXX XXXXXXXXXX IVVNEXXXXG DATA SEQUENCE PAANAGIQVN DLIISVDNKP AISALETMDQ VAEIRPGSVI PVXXXXXXXX DATA SEQUENCE XXLQVTIQEY PA 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.290 176.300 -0.017 0.000 1.140 42 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 42 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 43 T N 0.634 115.174 114.554 -0.022 0.000 2.893 43 T HA 0.774 5.124 4.350 0.000 0.000 0.291 43 T C -2.669 172.008 174.700 -0.037 0.000 1.028 43 T CA -1.248 60.836 62.100 -0.027 0.000 0.995 43 T CB 1.242 70.094 68.868 -0.028 0.000 1.051 43 T HN 0.434 nan 8.240 nan 0.000 0.470 44 P HA 0.424 nan 4.420 nan 0.000 0.271 44 P C -0.886 176.365 177.300 -0.081 0.000 1.233 44 P CA -0.381 62.689 63.100 -0.050 0.000 0.764 44 P CB 0.306 31.982 31.700 -0.041 0.000 0.825 45 A N 2.742 125.503 122.820 -0.098 0.000 2.546 45 A HA 0.425 4.745 4.320 0.000 0.000 0.243 45 A C 0.494 177.941 177.584 -0.229 0.000 1.063 45 A CA 0.478 52.415 52.037 -0.167 0.000 0.757 45 A CB -0.263 18.645 19.000 -0.154 0.000 0.991 45 A HN 0.522 nan 8.150 nan 0.000 0.503 46 S N 1.457 116.955 115.700 -0.336 0.000 2.542 46 S HA 0.523 4.993 4.470 0.000 0.000 0.276 46 S C -0.830 173.516 174.600 -0.424 0.000 1.148 46 S CA -0.549 57.455 58.200 -0.328 0.000 0.886 46 S CB 0.542 63.659 63.200 -0.138 0.000 1.109 46 S HN 0.547 nan 8.310 nan 0.000 0.458 47 Y N 3.378 123.678 120.300 -0.001 0.000 2.625 47 Y HA 0.344 4.894 4.550 -0.000 0.000 0.285 47 Y C 2.136 178.035 175.900 -0.003 0.000 1.168 47 Y CA -0.324 57.774 58.100 -0.003 0.000 1.250 47 Y CB 0.017 38.475 38.460 -0.003 0.000 1.130 47 Y HN 0.777 nan 8.280 nan 0.000 0.526 48 N N 1.030 119.764 118.700 0.057 0.000 2.205 48 N HA -0.209 4.531 4.740 0.000 0.000 0.186 48 N C 1.892 177.428 175.510 0.043 0.000 1.015 48 N CA 1.019 54.096 53.050 0.046 0.000 0.862 48 N CB 0.017 38.513 38.487 0.016 0.000 0.986 48 N HN 0.480 nan 8.380 nan 0.000 0.429 49 L N 1.749 122.996 121.223 0.039 0.000 1.956 49 L HA -0.149 4.191 4.340 0.000 0.000 0.216 49 L C 2.517 179.411 176.870 0.039 0.000 1.073 49 L CA 2.377 57.236 54.840 0.032 0.000 0.762 49 L CB -1.170 40.907 42.059 0.029 0.000 0.889 49 L HN 0.211 nan 8.230 nan 0.000 0.433 50 A N -1.232 121.625 122.820 0.063 0.000 1.986 50 A HA -0.194 4.126 4.320 0.000 0.000 0.220 50 A C 2.239 179.842 177.584 0.031 0.000 1.171 50 A CA 2.202 54.265 52.037 0.044 0.000 0.640 50 A CB -1.217 17.817 19.000 0.056 0.000 0.811 50 A HN 0.410 nan 8.150 nan 0.000 0.451 51 V N -0.059 119.882 119.914 0.045 0.000 2.270 51 V HA -0.259 3.861 4.120 0.000 0.000 0.245 51 V C 2.605 178.711 176.094 0.021 0.000 1.043 51 V CA 2.150 64.469 62.300 0.032 0.000 1.014 51 V CB -0.821 31.026 31.823 0.041 0.000 0.645 51 V HN 0.562 nan 8.190 nan 0.000 0.447 52 R N -0.024 120.489 120.500 0.021 0.000 2.091 52 R HA -0.158 4.182 4.340 0.000 0.000 0.238 52 R C 2.507 178.813 176.300 0.009 0.000 1.136 52 R CA 1.573 57.681 56.100 0.014 0.000 0.959 52 R CB -0.438 29.870 30.300 0.013 0.000 0.856 52 R HN 0.476 nan 8.270 nan 0.000 0.437 53 R N 0.073 120.577 120.500 0.007 0.000 2.075 53 R HA -0.058 4.282 4.340 0.000 0.000 0.232 53 R C 2.153 178.450 176.300 -0.006 0.000 1.126 53 R CA 1.585 57.685 56.100 -0.000 0.000 0.963 53 R CB -0.120 30.178 30.300 -0.003 0.000 0.858 53 R HN 0.230 nan 8.270 nan 0.000 0.435 54 A N 0.079 122.896 122.820 -0.006 0.000 2.035 54 A HA 0.267 4.587 4.320 0.000 0.000 0.208 54 A C 2.095 179.676 177.584 -0.006 0.000 1.206 54 A CA 0.583 52.613 52.037 -0.012 0.000 0.773 54 A CB -0.020 18.967 19.000 -0.022 0.000 0.878 54 A HN 0.295 nan 8.150 nan 0.000 0.469 55 A N 0.819 123.640 122.820 0.001 0.000 1.972 55 A HA 0.027 4.347 4.320 0.000 0.000 0.219 55 A C -0.025 177.564 177.584 0.008 0.000 1.169 55 A CA 1.709 53.749 52.037 0.005 0.000 0.635 55 A CB -1.509 17.497 19.000 0.010 0.000 0.810 55 A HN 0.404 nan 8.150 nan 0.000 0.446 56 P HA -0.114 nan 4.420 nan 0.000 0.219 56 P C 1.284 178.592 177.300 0.014 0.000 1.146 56 P CA 1.693 64.802 63.100 0.015 0.000 0.808 56 P CB -0.008 31.700 31.700 0.014 0.000 0.779 57 A N -1.381 121.442 122.820 0.005 0.000 2.238 57 A HA 0.125 4.446 4.320 0.000 0.000 0.208 57 A C 0.664 178.247 177.584 -0.001 0.000 1.177 57 A CA 0.345 52.383 52.037 0.001 0.000 0.804 57 A CB -0.455 18.541 19.000 -0.006 0.000 0.823 57 A HN 0.014 nan 8.150 nan 0.000 0.482 58 V N 1.185 121.099 119.914 0.001 0.000 2.398 58 V HA 0.483 4.603 4.120 0.000 0.000 0.286 58 V C 0.123 176.217 176.094 0.001 0.000 1.026 58 V CA -0.418 61.879 62.300 -0.005 0.000 0.868 58 V CB 1.217 33.034 31.823 -0.010 0.000 0.982 58 V HN 0.351 nan 8.190 nan 0.000 0.443 59 V N 2.230 122.140 119.914 -0.005 0.000 3.113 59 V HA 0.722 4.842 4.120 0.000 0.000 0.316 59 V C -0.482 175.593 176.094 -0.032 0.000 1.125 59 V CA -1.143 61.162 62.300 0.008 0.000 1.026 59 V CB 2.290 34.131 31.823 0.031 0.000 1.080 59 V HN 0.719 nan 8.190 nan 0.000 0.444 60 N N 0.653 119.343 118.700 -0.018 0.000 2.434 60 N HA 0.636 5.376 4.740 0.000 0.000 0.272 60 N C -0.815 174.556 175.510 -0.232 0.000 1.040 60 N CA -0.217 52.727 53.050 -0.177 0.000 0.956 60 N CB 1.609 40.020 38.487 -0.126 0.000 1.108 60 N HN 0.693 nan 8.380 nan 0.000 0.481 61 V N 3.446 123.127 119.914 -0.388 0.000 2.384 61 V HA 0.373 4.493 4.120 0.000 0.000 0.287 61 V C -1.028 174.827 176.094 -0.398 0.000 1.020 61 V CA -0.699 61.459 62.300 -0.235 0.000 0.850 61 V CB 0.218 31.956 31.823 -0.142 0.000 0.987 61 V HN 0.511 nan 8.190 nan 0.000 0.436 62 Y N 2.420 122.723 120.300 0.004 0.000 2.328 62 Y HA 0.367 4.918 4.550 0.000 0.000 0.337 62 Y C 0.523 176.429 175.900 0.010 0.000 0.966 62 Y CA -1.000 57.105 58.100 0.009 0.000 1.136 62 Y CB 1.100 39.571 38.460 0.017 0.000 1.170 62 Y HN 0.673 nan 8.280 nan 0.000 0.470 63 N N 4.316 123.089 118.700 0.122 0.000 2.602 63 N HA 0.192 4.932 4.740 0.000 0.000 0.238 63 N C -0.673 174.892 175.510 0.092 0.000 1.084 63 N CA -0.474 52.624 53.050 0.081 0.000 0.952 63 N CB 0.263 38.778 38.487 0.045 0.000 1.244 63 N HN 0.597 nan 8.380 nan 0.000 0.512 64 R N 1.807 122.359 120.500 0.087 0.000 2.404 64 R HA 0.422 4.762 4.340 0.000 0.000 0.291 64 R C 0.142 176.471 176.300 0.048 0.000 1.025 64 R CA -0.594 55.547 56.100 0.067 0.000 0.991 64 R CB 1.687 32.020 30.300 0.055 0.000 1.053 64 R HN 0.464 nan 8.270 nan 0.000 0.479 65 G N 1.728 110.553 108.800 0.041 0.000 2.605 65 G HA2 0.481 4.441 3.960 0.000 0.000 0.296 65 G HA3 0.481 4.441 3.960 0.000 0.000 0.296 65 G C -0.532 174.383 174.900 0.026 0.000 1.304 65 G CA -0.858 44.262 45.100 0.033 0.000 0.941 65 G HN 0.319 nan 8.290 nan 0.000 0.475 66 L N 0.412 121.648 121.223 0.021 0.000 2.472 66 L HA 0.290 4.630 4.340 0.000 0.000 0.260 66 L C 1.661 178.541 176.870 0.016 0.000 1.209 66 L CA 0.156 55.006 54.840 0.017 0.000 0.817 66 L CB -0.069 41.999 42.059 0.014 0.000 1.106 66 L HN 0.933 nan 8.230 nan 0.000 0.479 67 N N 0.282 118.990 118.700 0.013 0.000 2.984 67 N HA -0.166 4.574 4.740 0.000 0.000 0.307 67 N C 0.666 176.185 175.510 0.014 0.000 1.085 67 N CA 0.984 54.041 53.050 0.012 0.000 0.820 67 N CB -1.366 37.127 38.487 0.010 0.000 0.977 67 N HN 0.942 nan 8.380 nan 0.000 0.615 68 T N -2.684 111.879 114.554 0.016 0.000 3.107 68 T HA 0.403 4.753 4.350 0.000 0.000 0.249 68 T C 1.838 176.548 174.700 0.015 0.000 1.096 68 T CA 2.030 64.140 62.100 0.018 0.000 1.012 68 T CB -0.325 68.556 68.868 0.023 0.000 0.977 68 T HN 1.177 nan 8.240 nan 0.000 0.527 69 N N -0.576 118.132 118.700 0.013 0.000 2.742 69 N HA 0.599 5.339 4.740 0.000 0.000 0.233 69 N C 1.832 177.347 175.510 0.009 0.000 1.033 69 N CA 1.428 54.484 53.050 0.011 0.000 0.993 69 N CB -0.263 38.230 38.487 0.010 0.000 1.544 69 N HN 0.675 nan 8.380 nan 0.000 0.459 70 S N -2.204 113.501 115.700 0.008 0.000 2.571 70 S HA 0.399 4.869 4.470 0.000 0.000 0.205 70 S C 0.712 175.316 174.600 0.006 0.000 0.865 70 S CA 0.984 59.188 58.200 0.007 0.000 1.315 70 S CB -0.584 62.619 63.200 0.006 0.000 0.952 70 S HN 1.401 nan 8.310 nan 0.000 0.363 71 H N 0.856 119.930 119.070 0.006 0.000 2.467 71 H HA 0.766 5.322 4.556 0.000 0.000 0.331 71 H C 0.188 175.520 175.328 0.006 0.000 1.120 71 H CA 0.113 56.164 56.048 0.005 0.000 1.270 71 H CB -0.279 29.486 29.762 0.004 0.000 1.466 71 H HN 1.149 nan 8.280 nan 0.000 0.504 72 N N 1.693 120.396 118.700 0.006 0.000 2.417 72 N HA 0.396 5.136 4.740 0.000 0.000 0.272 72 N C 0.243 175.756 175.510 0.006 0.000 1.304 72 N CA 0.945 53.999 53.050 0.006 0.000 0.906 72 N CB 0.046 38.537 38.487 0.006 0.000 1.135 72 N HN 1.003 nan 8.380 nan 0.000 0.483 73 Q N 1.555 121.360 119.800 0.007 0.000 2.518 73 Q HA 0.191 4.531 4.340 0.000 0.000 0.254 73 Q C -1.616 174.389 176.000 0.009 0.000 0.962 73 Q CA -0.617 55.190 55.803 0.006 0.000 0.982 73 Q CB 0.674 29.414 28.738 0.004 0.000 1.516 73 Q HN 0.650 nan 8.270 nan 0.000 0.426 74 L N 3.281 124.509 121.223 0.008 0.000 2.654 74 L HA 0.083 4.423 4.340 0.000 0.000 0.271 74 L C 0.236 177.115 176.870 0.015 0.000 1.169 74 L CA 0.572 55.420 54.840 0.013 0.000 0.947 74 L CB 0.062 42.127 42.059 0.011 0.000 1.232 74 L HN 0.577 nan 8.230 nan 0.000 0.486 75 E N 3.866 124.080 120.200 0.023 0.000 2.222 75 E HA 0.399 4.750 4.350 0.000 0.000 0.272 75 E C -0.538 176.090 176.600 0.046 0.000 0.982 75 E CA -0.578 55.839 56.400 0.029 0.000 0.842 75 E CB 1.267 30.985 29.700 0.029 0.000 1.144 75 E HN 0.376 nan 8.360 nan 0.000 0.397 76 I N 5.536 126.141 120.570 0.058 0.000 2.329 76 I HA 0.139 4.309 4.170 0.000 0.000 0.295 76 I C 1.334 177.508 176.117 0.094 0.000 1.109 76 I CA 0.049 61.406 61.300 0.095 0.000 1.297 76 I CB 0.406 38.481 38.000 0.125 0.000 1.433 76 I HN 0.540 nan 8.210 nan 0.000 0.509 77 R N 2.931 123.483 120.500 0.086 0.000 2.075 77 R HA 0.059 4.399 4.340 0.000 0.000 0.226 77 R C 0.060 176.417 176.300 0.096 0.000 1.114 77 R CA 0.980 57.127 56.100 0.078 0.000 0.972 77 R CB 0.111 30.449 30.300 0.064 0.000 0.869 77 R HN 0.555 nan 8.270 nan 0.000 0.437 78 T N -0.142 114.472 114.554 0.099 0.000 2.853 78 T HA 0.390 4.740 4.350 0.000 0.000 0.311 78 T C -1.092 173.638 174.700 0.050 0.000 1.307 78 T CA -0.812 61.351 62.100 0.105 0.000 1.019 78 T CB 2.209 71.136 68.868 0.099 0.000 1.264 78 T HN -0.185 nan 8.240 nan 0.000 0.497 79 L N 0.553 121.771 121.223 -0.009 0.000 2.335 79 L HA 0.998 5.338 4.340 0.000 0.000 0.268 79 L C 0.867 177.588 176.870 -0.249 0.000 1.016 79 L CA -0.138 54.598 54.840 -0.173 0.000 0.805 79 L CB 1.246 43.199 42.059 -0.178 0.000 1.311 79 L HN 1.089 nan 8.230 nan 0.000 0.456 80 G N -0.423 108.186 108.800 -0.318 0.000 2.321 80 G HA2 0.500 4.460 3.960 0.000 0.000 0.296 80 G HA3 0.500 4.460 3.960 0.000 0.000 0.296 80 G C -1.687 173.061 174.900 -0.253 0.000 1.287 80 G CA -0.236 44.703 45.100 -0.269 0.000 0.846 80 G HN 0.552 nan 8.290 nan 0.000 0.508 81 S N -1.973 113.619 115.700 -0.181 0.000 2.740 81 S HA 0.988 5.458 4.470 0.000 0.000 0.300 81 S C -0.060 174.482 174.600 -0.096 0.000 1.147 81 S CA -0.172 57.947 58.200 -0.134 0.000 0.871 81 S CB 1.863 65.002 63.200 -0.101 0.000 1.173 81 S HN 1.981 nan 8.310 nan 0.000 0.510 82 G N -0.427 108.336 108.800 -0.063 0.000 2.623 82 G HA2 0.580 4.540 3.960 0.000 0.000 0.290 82 G HA3 0.580 4.540 3.960 0.000 0.000 0.290 82 G C -2.139 172.747 174.900 -0.023 0.000 1.437 82 G CA -0.489 44.587 45.100 -0.040 0.000 0.798 82 G HN 0.649 nan 8.290 nan 0.000 0.488 83 V N 0.762 120.669 119.914 -0.011 0.000 2.588 83 V HA 0.449 4.569 4.120 0.000 0.000 0.304 83 V C -0.128 175.966 176.094 -0.001 0.000 1.042 83 V CA -0.624 61.672 62.300 -0.005 0.000 0.877 83 V CB 1.737 33.562 31.823 0.002 0.000 0.996 83 V HN 0.660 nan 8.190 nan 0.000 0.425 84 I N 5.573 126.139 120.570 -0.007 0.000 2.379 84 I HA 0.130 4.300 4.170 0.000 0.000 0.290 84 I C 1.173 177.295 176.117 0.008 0.000 1.063 84 I CA -0.162 61.133 61.300 -0.008 0.000 1.351 84 I CB 1.195 39.178 38.000 -0.028 0.000 1.410 84 I HN 0.612 nan 8.210 nan 0.000 0.505 85 M N 3.969 123.589 119.600 0.032 0.000 2.160 85 M HA 0.043 4.523 4.480 0.000 0.000 0.264 85 M C 0.362 176.686 176.300 0.042 0.000 1.073 85 M CA 1.266 56.590 55.300 0.041 0.000 1.142 85 M CB -1.239 31.399 32.600 0.062 0.000 1.358 85 M HN 0.666 nan 8.290 nan 0.000 0.422 86 D N -2.509 117.928 120.400 0.062 0.000 2.583 86 D HA 0.184 4.824 4.640 0.000 0.000 0.248 86 D C 0.341 176.662 176.300 0.034 0.000 1.209 86 D CA -0.615 53.417 54.000 0.054 0.000 0.848 86 D CB 0.857 41.706 40.800 0.082 0.000 1.431 86 D HN -0.203 nan 8.370 nan 0.000 0.436 87 Q N -0.026 119.785 119.800 0.018 0.000 2.325 87 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 87 Q C 1.554 177.533 176.000 -0.035 0.000 0.988 87 Q CA 1.346 57.145 55.803 -0.008 0.000 0.887 87 Q CB -0.174 28.564 28.738 0.000 0.000 0.915 87 Q HN 0.534 nan 8.270 nan 0.000 0.440 88 R N -1.267 119.226 120.500 -0.013 0.000 2.193 88 R HA -0.085 4.255 4.340 0.000 0.000 0.229 88 R C 1.375 177.514 176.300 -0.268 0.000 1.110 88 R CA 0.840 56.889 56.100 -0.085 0.000 0.988 88 R CB 0.019 30.343 30.300 0.040 0.000 0.871 88 R HN 0.383 nan 8.270 nan 0.000 0.458 89 G N -0.985 107.669 108.800 -0.243 0.000 2.143 89 G HA2 -0.246 3.714 3.960 0.000 0.000 0.175 89 G HA3 -0.246 3.714 3.960 0.000 0.000 0.175 89 G C -0.373 174.304 174.900 -0.373 0.000 1.004 89 G CA -0.672 44.234 45.100 -0.322 0.000 0.671 89 G HN 0.243 nan 8.290 nan 0.000 0.512 90 Y N 0.025 120.285 120.300 -0.066 0.000 2.319 90 Y HA 0.648 5.198 4.550 0.000 0.000 0.328 90 Y C 1.157 177.025 175.900 -0.052 0.000 1.133 90 Y CA -0.249 57.820 58.100 -0.052 0.000 1.265 90 Y CB 0.858 39.298 38.460 -0.034 0.000 1.218 90 Y HN 0.112 nan 8.280 nan 0.000 0.508 91 I N 4.837 125.470 120.570 0.105 0.000 2.499 91 I HA 0.322 4.493 4.170 0.000 0.000 0.288 91 I C -0.775 175.369 176.117 0.044 0.000 1.048 91 I CA -0.666 60.658 61.300 0.040 0.000 1.062 91 I CB 1.895 39.887 38.000 -0.014 0.000 1.238 91 I HN 0.468 nan 8.210 nan 0.000 0.426 92 I N 4.620 125.208 120.570 0.031 0.000 2.440 92 I HA 0.440 4.610 4.170 0.000 0.000 0.294 92 I C 0.343 176.460 176.117 -0.000 0.000 0.995 92 I CA 0.284 61.596 61.300 0.019 0.000 1.306 92 I CB 1.931 39.944 38.000 0.022 0.000 1.407 92 I HN 0.596 nan 8.210 nan 0.000 0.501 93 T N 3.873 118.420 114.554 -0.012 0.000 2.645 93 T HA 0.337 4.687 4.350 0.000 0.000 0.300 93 T C -1.181 173.492 174.700 -0.046 0.000 1.210 93 T CA -0.747 61.329 62.100 -0.040 0.000 1.034 93 T CB 1.127 69.957 68.868 -0.063 0.000 1.537 93 T HN 0.619 nan 8.240 nan 0.000 0.492 94 N N 1.137 119.771 118.700 -0.109 0.000 2.498 94 N HA 0.318 5.058 4.740 0.000 0.000 0.287 94 N C 0.998 176.406 175.510 -0.169 0.000 1.097 94 N CA -0.605 52.366 53.050 -0.132 0.000 0.973 94 N CB 1.498 39.815 38.487 -0.285 0.000 1.153 94 N HN 0.548 nan 8.380 nan 0.000 0.472 95 K N 1.718 122.093 120.400 -0.042 0.000 2.002 95 K HA -0.221 4.099 4.320 0.000 0.000 0.209 95 K C 1.874 178.461 176.600 -0.022 0.000 1.048 95 K CA 1.348 57.629 56.287 -0.009 0.000 0.930 95 K CB -0.143 32.387 32.500 0.049 0.000 0.714 95 K HN 0.712 nan 8.250 nan 0.000 0.438 96 H N -0.372 118.715 119.070 0.028 0.000 2.518 96 H HA -0.078 4.478 4.556 0.000 0.000 0.294 96 H C 1.600 176.944 175.328 0.026 0.000 1.083 96 H CA 1.330 57.395 56.048 0.029 0.000 1.264 96 H CB -0.392 29.391 29.762 0.035 0.000 1.370 96 H HN 0.094 nan 8.280 nan 0.000 0.560 97 V N 1.661 121.312 119.914 -0.438 0.000 2.649 97 V HA -0.127 3.993 4.120 0.000 0.000 0.248 97 V C 2.074 178.104 176.094 -0.107 0.000 1.054 97 V CA 1.380 63.511 62.300 -0.283 0.000 1.073 97 V CB -0.329 31.288 31.823 -0.344 0.000 0.699 97 V HN 0.499 nan 8.190 nan 0.000 0.463 98 I N -3.074 117.450 120.570 -0.077 0.000 3.974 98 I HA 0.354 4.524 4.170 0.000 0.000 0.334 98 I C 0.424 176.543 176.117 0.002 0.000 1.437 98 I CA -0.623 60.661 61.300 -0.025 0.000 1.113 98 I CB -0.793 37.194 38.000 -0.022 0.000 1.063 98 I HN -0.025 nan 8.210 nan 0.000 0.400 99 N N 2.809 121.517 118.700 0.013 0.000 2.492 99 N HA -0.021 4.719 4.740 0.000 0.000 0.260 99 N C -0.082 175.446 175.510 0.030 0.000 1.215 99 N CA 0.662 53.729 53.050 0.028 0.000 0.923 99 N CB 0.399 38.913 38.487 0.045 0.000 1.092 99 N HN 0.262 nan 8.380 nan 0.000 0.448 100 D N -1.018 119.398 120.400 0.028 0.000 2.882 100 D HA -0.195 4.445 4.640 0.000 0.000 0.229 100 D C -0.345 175.972 176.300 0.029 0.000 1.167 100 D CA 0.615 54.631 54.000 0.027 0.000 0.759 100 D CB -1.288 39.530 40.800 0.029 0.000 1.088 100 D HN 0.562 nan 8.370 nan 0.000 0.425 101 A N 0.358 123.195 122.820 0.028 0.000 2.366 101 A HA 0.278 4.598 4.320 0.000 0.000 0.272 101 A C 1.129 178.731 177.584 0.030 0.000 1.135 101 A CA -0.262 51.794 52.037 0.032 0.000 0.804 101 A CB 0.713 19.733 19.000 0.033 0.000 1.064 101 A HN -0.042 nan 8.150 nan 0.000 0.499 102 D N 0.360 120.778 120.400 0.031 0.000 2.271 102 D HA 0.019 4.660 4.640 0.000 0.000 0.206 102 D C 0.377 176.694 176.300 0.028 0.000 0.967 102 D CA 1.149 55.165 54.000 0.026 0.000 0.867 102 D CB 0.476 41.290 40.800 0.024 0.000 0.960 102 D HN 0.694 nan 8.370 nan 0.000 0.509 103 Q N 0.567 120.388 119.800 0.035 0.000 2.263 103 Q HA 0.372 4.712 4.340 0.000 0.000 0.262 103 Q C -1.609 174.423 176.000 0.054 0.000 0.984 103 Q CA -0.367 55.459 55.803 0.039 0.000 0.813 103 Q CB 1.906 30.664 28.738 0.033 0.000 1.299 103 Q HN -0.022 nan 8.270 nan 0.000 0.428 104 I N 4.974 125.578 120.570 0.057 0.000 2.336 104 I HA 0.428 4.598 4.170 0.000 0.000 0.292 104 I C -0.317 175.858 176.117 0.096 0.000 0.991 104 I CA -0.484 60.860 61.300 0.074 0.000 1.227 104 I CB 1.265 39.296 38.000 0.051 0.000 1.366 104 I HN 0.486 nan 8.210 nan 0.000 0.466 105 I N 6.513 127.170 120.570 0.146 0.000 2.474 105 I HA 0.464 4.634 4.170 0.000 0.000 0.294 105 I C -0.627 175.643 176.117 0.254 0.000 1.005 105 I CA -0.911 60.492 61.300 0.172 0.000 1.113 105 I CB 2.239 40.310 38.000 0.117 0.000 1.289 105 I HN 0.171 nan 8.210 nan 0.000 0.436 106 V N 4.691 124.747 119.914 0.237 0.000 2.555 106 V HA 0.741 4.861 4.120 0.000 0.000 0.302 106 V C -0.127 176.149 176.094 0.303 0.000 1.038 106 V CA -0.510 61.932 62.300 0.236 0.000 0.887 106 V CB 1.755 33.662 31.823 0.140 0.000 0.991 106 V HN 0.824 nan 8.190 nan 0.000 0.434 107 A N 5.600 128.591 122.820 0.285 0.000 2.319 107 A HA 0.764 5.084 4.320 0.000 0.000 0.310 107 A C -0.762 176.936 177.584 0.190 0.000 1.152 107 A CA -0.535 51.650 52.037 0.247 0.000 0.783 107 A CB 0.783 19.947 19.000 0.274 0.000 1.184 107 A HN 0.711 nan 8.150 nan 0.000 0.474 108 L N 1.589 122.929 121.223 0.195 0.000 2.453 108 L HA 0.177 4.517 4.340 0.000 0.000 0.261 108 L C 1.478 178.408 176.870 0.099 0.000 1.179 108 L CA -0.160 54.769 54.840 0.148 0.000 0.813 108 L CB 0.966 43.138 42.059 0.190 0.000 1.110 108 L HN 0.960 nan 8.230 nan 0.000 0.466 109 Q N 0.947 120.791 119.800 0.073 0.000 2.369 109 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 109 Q C 0.993 177.022 176.000 0.048 0.000 0.963 109 Q CA 1.074 56.910 55.803 0.055 0.000 0.894 109 Q CB -0.076 28.686 28.738 0.040 0.000 0.965 109 Q HN 0.697 nan 8.270 nan 0.000 0.475 110 D N -2.866 117.566 120.400 0.054 0.000 2.340 110 D HA 0.155 4.796 4.640 0.000 0.000 0.220 110 D C 1.095 177.415 176.300 0.032 0.000 1.039 110 D CA 0.708 54.733 54.000 0.042 0.000 0.866 110 D CB 0.127 40.953 40.800 0.044 0.000 0.913 110 D HN 0.210 nan 8.370 nan 0.000 0.523 111 G N -0.075 108.746 108.800 0.034 0.000 2.307 111 G HA2 -0.261 3.699 3.960 0.000 0.000 0.210 111 G HA3 -0.261 3.699 3.960 0.000 0.000 0.210 111 G C 0.411 175.299 174.900 -0.021 0.000 1.005 111 G CA -0.338 44.767 45.100 0.008 0.000 0.634 111 G HN 0.392 nan 8.290 nan 0.000 0.496 112 R N 0.185 120.676 120.500 -0.016 0.000 2.694 112 R HA 0.540 4.880 4.340 0.000 0.000 0.268 112 R C -0.160 176.053 176.300 -0.144 0.000 1.061 112 R CA 0.387 56.401 56.100 -0.143 0.000 1.133 112 R CB 1.131 31.368 30.300 -0.106 0.000 1.020 112 R HN 0.173 nan 8.270 nan 0.000 0.475 113 V N 2.140 121.800 119.914 -0.422 0.000 3.078 113 V HA 0.625 4.745 4.120 0.000 0.000 0.311 113 V C -1.058 174.744 176.094 -0.485 0.000 1.138 113 V CA -0.732 61.444 62.300 -0.206 0.000 1.007 113 V CB 1.906 33.650 31.823 -0.132 0.000 1.045 113 V HN 0.566 nan 8.190 nan 0.000 0.432 114 F N 0.107 120.063 119.950 0.010 0.000 2.678 114 F HA 0.475 5.002 4.527 0.000 0.000 0.308 114 F C -0.350 175.455 175.800 0.008 0.000 1.118 114 F CA -0.754 57.248 58.000 0.003 0.000 0.959 114 F CB 1.749 40.748 39.000 -0.002 0.000 1.305 114 F HN 0.538 nan 8.300 nan 0.000 0.443 115 E N 1.554 121.881 120.200 0.212 0.000 2.200 115 E HA 0.732 5.082 4.350 0.000 0.000 0.283 115 E C -1.160 175.508 176.600 0.112 0.000 1.015 115 E CA -0.480 55.992 56.400 0.121 0.000 0.819 115 E CB 1.290 31.035 29.700 0.074 0.000 1.081 115 E HN 0.772 nan 8.360 nan 0.000 0.397 116 A N 4.192 127.059 122.820 0.078 0.000 2.320 116 A HA 0.560 4.880 4.320 0.000 0.000 0.334 116 A C -1.204 176.394 177.584 0.024 0.000 1.147 116 A CA -0.840 51.216 52.037 0.032 0.000 0.820 116 A CB 0.991 20.002 19.000 0.018 0.000 1.218 116 A HN 0.663 nan 8.150 nan 0.000 0.482 117 L N 2.156 123.382 121.223 0.006 0.000 2.307 117 L HA 0.474 4.815 4.340 0.000 0.000 0.282 117 L C -0.429 176.454 176.870 0.021 0.000 1.051 117 L CA -0.421 54.428 54.840 0.014 0.000 0.804 117 L CB 1.148 43.212 42.059 0.008 0.000 1.197 117 L HN 0.656 nan 8.230 nan 0.000 0.431 118 L N 6.989 128.228 121.223 0.026 0.000 2.385 118 L HA 0.125 4.465 4.340 0.000 0.000 0.285 118 L C 1.086 177.979 176.870 0.038 0.000 1.125 118 L CA 0.004 54.862 54.840 0.030 0.000 0.890 118 L CB 1.275 43.348 42.059 0.024 0.000 1.251 118 L HN 0.887 nan 8.230 nan 0.000 0.445 119 V N 4.184 124.133 119.914 0.057 0.000 2.667 119 V HA 0.321 4.441 4.120 0.000 0.000 0.252 119 V C 0.782 176.900 176.094 0.041 0.000 1.065 119 V CA 1.411 63.751 62.300 0.067 0.000 1.083 119 V CB -0.219 31.682 31.823 0.129 0.000 0.692 119 V HN 0.873 nan 8.190 nan 0.000 0.468 120 G N -0.803 108.016 108.800 0.032 0.000 2.316 120 G HA2 0.521 4.481 3.960 0.000 0.000 0.296 120 G HA3 0.521 4.481 3.960 0.000 0.000 0.296 120 G C -0.931 173.978 174.900 0.015 0.000 1.399 120 G CA -0.021 45.090 45.100 0.019 0.000 0.833 120 G HN 1.391 nan 8.290 nan 0.000 0.565 121 S N -1.068 114.639 115.700 0.012 0.000 2.588 121 S HA 0.766 5.237 4.470 0.000 0.000 0.269 121 S C -2.104 172.504 174.600 0.013 0.000 1.157 121 S CA -0.667 57.540 58.200 0.012 0.000 0.824 121 S CB 2.566 65.775 63.200 0.016 0.000 1.126 121 S HN 0.989 nan 8.310 nan 0.000 0.464 122 D N -0.308 120.101 120.400 0.015 0.000 2.686 122 D HA 0.595 5.236 4.640 0.000 0.000 0.249 122 D C 0.524 176.841 176.300 0.027 0.000 1.260 122 D CA -0.373 53.637 54.000 0.016 0.000 0.910 122 D CB 2.254 43.053 40.800 -0.001 0.000 1.323 122 D HN 0.322 nan 8.370 nan 0.000 0.561 123 S N 2.478 118.200 115.700 0.036 0.000 2.355 123 S HA -0.079 4.391 4.470 0.000 0.000 0.222 123 S C 1.808 176.433 174.600 0.042 0.000 1.031 123 S CA 0.368 58.595 58.200 0.046 0.000 0.993 123 S CB -0.257 62.972 63.200 0.048 0.000 0.859 123 S HN 0.647 nan 8.310 nan 0.000 0.453 124 L N 1.491 122.733 121.223 0.031 0.000 2.447 124 L HA -0.101 4.239 4.340 0.000 0.000 0.225 124 L C 1.614 178.475 176.870 -0.015 0.000 1.148 124 L CA 1.644 56.490 54.840 0.010 0.000 0.808 124 L CB -0.207 41.845 42.059 -0.013 0.000 0.928 124 L HN 0.534 nan 8.230 nan 0.000 0.448 125 T N -6.682 107.866 114.554 -0.010 0.000 3.016 125 T HA 0.118 4.468 4.350 0.000 0.000 0.271 125 T C 0.609 175.322 174.700 0.022 0.000 0.968 125 T CA 0.275 62.352 62.100 -0.038 0.000 0.891 125 T CB 0.100 68.926 68.868 -0.070 0.000 1.149 125 T HN 0.228 nan 8.240 nan 0.000 0.524 126 D N 0.615 121.051 120.400 0.060 0.000 2.699 126 D HA -0.137 4.504 4.640 0.000 0.000 0.239 126 D C -0.727 175.626 176.300 0.088 0.000 1.136 126 D CA 0.435 54.503 54.000 0.113 0.000 0.668 126 D CB -1.788 39.129 40.800 0.194 0.000 1.060 126 D HN 0.638 nan 8.370 nan 0.000 0.429 127 L N -0.317 120.929 121.223 0.040 0.000 2.346 127 L HA 0.874 5.214 4.340 0.000 0.000 0.274 127 L C 0.388 177.263 176.870 0.009 0.000 1.007 127 L CA -0.517 54.334 54.840 0.019 0.000 0.818 127 L CB 1.898 43.958 42.059 0.001 0.000 1.284 127 L HN 0.180 nan 8.230 nan 0.000 0.424 128 A N 2.606 125.426 122.820 0.001 0.000 2.527 128 A HA 0.914 5.234 4.320 0.000 0.000 0.293 128 A C -1.454 176.135 177.584 0.007 0.000 1.117 128 A CA -0.544 51.493 52.037 0.001 0.000 0.723 128 A CB 2.157 21.151 19.000 -0.010 0.000 1.313 128 A HN 0.343 nan 8.150 nan 0.000 0.411 129 V N 1.558 121.485 119.914 0.021 0.000 2.638 129 V HA 0.493 4.613 4.120 0.000 0.000 0.306 129 V C -0.496 175.637 176.094 0.064 0.000 1.052 129 V CA -0.295 62.034 62.300 0.048 0.000 0.885 129 V CB 1.387 33.244 31.823 0.057 0.000 0.999 129 V HN 0.787 nan 8.190 nan 0.000 0.424 130 L N 3.096 124.357 121.223 0.063 0.000 2.313 130 L HA 0.802 5.142 4.340 0.000 0.000 0.268 130 L C -0.533 176.354 176.870 0.028 0.000 1.010 130 L CA -1.011 53.851 54.840 0.037 0.000 0.814 130 L CB 2.040 44.101 42.059 0.003 0.000 1.304 130 L HN 0.506 nan 8.230 nan 0.000 0.441 131 K N 1.921 122.295 120.400 -0.043 0.000 2.468 131 K HA 0.718 5.038 4.320 0.000 0.000 0.252 131 K C -1.421 175.065 176.600 -0.189 0.000 0.932 131 K CA -0.380 55.796 56.287 -0.185 0.000 0.794 131 K CB 1.687 34.083 32.500 -0.173 0.000 1.241 131 K HN 0.553 nan 8.250 nan 0.000 0.428 132 I N -0.215 120.182 120.570 -0.288 0.000 2.647 132 I HA 0.592 4.762 4.170 0.000 0.000 0.295 132 I C -1.080 174.852 176.117 -0.308 0.000 1.078 132 I CA -0.993 60.122 61.300 -0.309 0.000 1.048 132 I CB 2.508 40.156 38.000 -0.586 0.000 1.239 132 I HN 0.365 nan 8.210 nan 0.000 0.421 133 N N 4.143 122.739 118.700 -0.174 0.000 2.558 133 N HA 0.643 5.384 4.740 0.000 0.000 0.233 133 N C -0.429 175.065 175.510 -0.026 0.000 1.038 133 N CA -0.178 52.812 53.050 -0.099 0.000 0.934 133 N CB 1.618 40.089 38.487 -0.026 0.000 1.175 133 N HN 0.844 nan 8.380 nan 0.000 0.512 134 A N 0.801 123.567 122.820 -0.089 0.000 2.256 134 A HA 0.669 4.989 4.320 0.000 0.000 0.318 134 A C 1.063 178.668 177.584 0.036 0.000 1.103 134 A CA -0.296 51.758 52.037 0.028 0.000 0.860 134 A CB 0.617 19.579 19.000 -0.064 0.000 1.182 134 A HN 0.601 nan 8.150 nan 0.000 0.501 135 T N -4.087 110.509 114.554 0.070 0.000 3.051 135 T HA 0.168 4.518 4.350 0.000 0.000 0.254 135 T C 1.456 176.178 174.700 0.037 0.000 0.916 135 T CA 1.073 63.197 62.100 0.040 0.000 0.894 135 T CB -0.426 68.467 68.868 0.041 0.000 1.251 135 T HN 1.024 nan 8.240 nan 0.000 0.517 136 G N 1.152 109.984 108.800 0.054 0.000 2.744 136 G HA2 0.484 4.444 3.960 0.000 0.000 0.211 136 G HA3 0.484 4.444 3.960 0.000 0.000 0.211 136 G C 0.929 175.850 174.900 0.034 0.000 1.143 136 G CA 0.184 45.309 45.100 0.043 0.000 0.788 136 G HN 1.299 nan 8.290 nan 0.000 0.534 137 G N -1.280 107.538 108.800 0.029 0.000 2.570 137 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 137 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 137 G C -1.051 173.859 174.900 0.016 0.000 1.257 137 G CA -0.742 44.367 45.100 0.015 0.000 0.846 137 G HN 0.556 nan 8.290 nan 0.000 0.627 138 L N 1.073 122.296 121.223 0.000 0.000 2.393 138 L HA 0.668 5.008 4.340 0.000 0.000 0.260 138 L C -2.026 174.843 176.870 -0.002 0.000 1.002 138 L CA -2.036 52.801 54.840 -0.005 0.000 0.818 138 L CB 3.002 45.034 42.059 -0.045 0.000 1.369 138 L HN 0.559 nan 8.230 nan 0.000 0.412 139 P HA 0.206 nan 4.420 nan 0.000 0.287 139 P C -1.031 176.266 177.300 -0.005 0.000 1.281 139 P CA -0.195 62.908 63.100 0.004 0.000 0.781 139 P CB 1.157 32.865 31.700 0.013 0.000 0.903 140 T N 0.784 115.335 114.554 -0.005 0.000 2.912 140 T HA 0.451 4.801 4.350 0.000 0.000 0.288 140 T C 0.157 174.850 174.700 -0.011 0.000 1.030 140 T CA -1.028 61.068 62.100 -0.007 0.000 1.020 140 T CB 1.196 70.062 68.868 -0.003 0.000 1.056 140 T HN 0.213 nan 8.240 nan 0.000 0.480 141 I N 2.972 123.534 120.570 -0.014 0.000 2.533 141 I HA 0.309 4.479 4.170 0.000 0.000 0.284 141 I C -2.365 173.728 176.117 -0.041 0.000 1.109 141 I CA -2.129 59.155 61.300 -0.026 0.000 1.412 141 I CB 0.280 38.264 38.000 -0.027 0.000 1.396 141 I HN 0.473 nan 8.210 nan 0.000 0.543 142 P HA 0.233 nan 4.420 nan 0.000 0.267 142 P C -0.991 176.242 177.300 -0.113 0.000 1.209 142 P CA 0.417 63.477 63.100 -0.066 0.000 0.763 142 P CB 0.222 31.884 31.700 -0.063 0.000 0.816 143 I N 3.344 123.848 120.570 -0.110 0.000 2.466 143 I HA 0.311 4.481 4.170 0.000 0.000 0.289 143 I C 0.066 176.094 176.117 -0.148 0.000 1.026 143 I CA -0.602 60.593 61.300 -0.175 0.000 1.078 143 I CB 1.993 39.937 38.000 -0.093 0.000 1.249 143 I HN 0.212 nan 8.210 nan 0.000 0.429 144 N N 5.219 123.778 118.700 -0.235 0.000 2.696 144 N HA 0.343 5.084 4.740 0.000 0.000 0.246 144 N C 0.444 175.927 175.510 -0.046 0.000 1.057 144 N CA -0.317 52.661 53.050 -0.120 0.000 0.867 144 N CB 1.781 40.197 38.487 -0.119 0.000 1.141 144 N HN 0.739 nan 8.380 nan 0.000 0.517 145 A N 2.991 125.867 122.820 0.093 0.000 2.225 145 A HA -0.069 4.251 4.320 0.000 0.000 0.215 145 A C 1.981 179.691 177.584 0.210 0.000 1.164 145 A CA 1.020 53.222 52.037 0.275 0.000 0.710 145 A CB -0.106 19.002 19.000 0.179 0.000 0.780 145 A HN 0.668 nan 8.150 nan 0.000 0.473 146 R N -1.339 119.232 120.500 0.119 0.000 2.290 146 R HA 0.142 4.482 4.340 0.000 0.000 0.197 146 R C 0.851 177.200 176.300 0.081 0.000 0.913 146 R CA -0.153 55.996 56.100 0.082 0.000 1.040 146 R CB 0.086 30.413 30.300 0.045 0.000 0.992 146 R HN 0.417 nan 8.270 nan 0.000 0.500 147 R N 0.731 121.287 120.500 0.092 0.000 2.442 147 R HA 0.102 4.442 4.340 0.000 0.000 0.291 147 R C -0.962 175.388 176.300 0.083 0.000 1.069 147 R CA 0.028 56.155 56.100 0.045 0.000 1.022 147 R CB 1.222 31.505 30.300 -0.028 0.000 0.976 147 R HN -0.073 nan 8.270 nan 0.000 0.443 148 V N 7.075 126.953 119.914 -0.060 0.000 2.357 148 V HA 0.516 4.636 4.120 0.000 0.000 0.284 148 V C -2.433 173.409 176.094 -0.420 0.000 1.018 148 V CA -2.716 59.504 62.300 -0.133 0.000 0.841 148 V CB 1.519 33.290 31.823 -0.087 0.000 0.991 148 V HN 0.802 nan 8.190 nan 0.000 0.437 149 P HA 0.232 nan 4.420 nan 0.000 0.266 149 P C -1.044 176.126 177.300 -0.218 0.000 1.195 149 P CA 0.475 63.477 63.100 -0.164 0.000 0.768 149 P CB 0.143 31.855 31.700 0.019 0.000 0.838 150 H N 1.632 120.724 119.070 0.037 0.000 2.622 150 H HA 0.362 4.918 4.556 0.000 0.000 0.363 150 H C 0.374 175.713 175.328 0.017 0.000 1.151 150 H CA -0.880 55.183 56.048 0.025 0.000 1.184 150 H CB 0.970 30.744 29.762 0.020 0.000 1.643 150 H HN 0.296 nan 8.280 nan 0.000 0.531 151 I N 1.562 122.221 120.570 0.149 0.000 2.662 151 I HA 0.045 4.215 4.170 0.000 0.000 0.285 151 I C 1.311 177.464 176.117 0.060 0.000 1.161 151 I CA 1.472 62.817 61.300 0.075 0.000 1.415 151 I CB 0.240 38.269 38.000 0.049 0.000 1.385 151 I HN 1.014 nan 8.210 nan 0.000 0.552 152 G N 3.835 112.657 108.800 0.038 0.000 2.201 152 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 152 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 152 G C -0.082 174.835 174.900 0.027 0.000 0.994 152 G CA -0.580 44.535 45.100 0.025 0.000 0.644 152 G HN 0.563 nan 8.290 nan 0.000 0.508 153 D N 0.895 121.320 120.400 0.043 0.000 2.424 153 D HA 0.417 5.057 4.640 0.000 0.000 0.244 153 D C 0.908 177.193 176.300 -0.025 0.000 1.134 153 D CA -0.035 53.981 54.000 0.026 0.000 0.881 153 D CB 1.653 42.472 40.800 0.032 0.000 1.191 153 D HN 0.170 nan 8.370 nan 0.000 0.445 154 V N 2.826 122.706 119.914 -0.057 0.000 2.572 154 V HA 0.228 4.348 4.120 0.000 0.000 0.291 154 V C 0.611 176.601 176.094 -0.172 0.000 1.039 154 V CA -0.146 62.067 62.300 -0.145 0.000 1.055 154 V CB 0.976 32.656 31.823 -0.238 0.000 0.969 154 V HN 0.381 nan 8.190 nan 0.000 0.482 155 V N 3.731 123.539 119.914 -0.176 0.000 3.102 155 V HA 0.722 4.842 4.120 0.000 0.000 0.312 155 V C -0.817 175.179 176.094 -0.163 0.000 1.135 155 V CA -1.027 61.185 62.300 -0.145 0.000 1.022 155 V CB 2.299 34.074 31.823 -0.081 0.000 1.056 155 V HN 0.582 nan 8.190 nan 0.000 0.436 156 L N 1.936 123.088 121.223 -0.117 0.000 2.381 156 L HA 0.841 5.181 4.340 0.000 0.000 0.274 156 L C 0.082 176.922 176.870 -0.051 0.000 0.988 156 L CA -0.806 53.981 54.840 -0.088 0.000 0.824 156 L CB 1.904 43.918 42.059 -0.074 0.000 1.263 156 L HN 0.980 nan 8.230 nan 0.000 0.410 157 A N 5.280 128.077 122.820 -0.038 0.000 2.274 157 A HA 0.783 5.103 4.320 0.000 0.000 0.309 157 A C -0.491 177.082 177.584 -0.019 0.000 1.226 157 A CA -0.320 51.702 52.037 -0.025 0.000 0.853 157 A CB 0.355 19.342 19.000 -0.023 0.000 1.146 157 A HN 0.664 nan 8.150 nan 0.000 0.518 158 I N 2.554 123.114 120.570 -0.017 0.000 2.418 158 I HA 0.668 4.838 4.170 0.000 0.000 0.287 158 I C 0.600 176.704 176.117 -0.022 0.000 1.008 158 I CA -0.157 61.135 61.300 -0.014 0.000 1.104 158 I CB 1.976 39.969 38.000 -0.012 0.000 1.264 158 I HN 0.833 nan 8.210 nan 0.000 0.438 159 G N 4.468 113.253 108.800 -0.026 0.000 2.489 159 G HA2 0.140 4.100 3.960 0.000 0.000 0.305 159 G HA3 0.140 4.100 3.960 0.000 0.000 0.305 159 G C -1.715 173.155 174.900 -0.049 0.000 1.311 159 G CA -0.647 44.425 45.100 -0.047 0.000 0.813 159 G HN 0.573 nan 8.290 nan 0.000 0.480 160 N N 1.230 119.880 118.700 -0.083 0.000 3.012 160 N HA 0.372 5.113 4.740 0.000 0.000 0.270 160 N C -2.681 172.768 175.510 -0.102 0.000 1.469 160 N CA -1.396 51.608 53.050 -0.076 0.000 0.928 160 N CB 1.376 39.805 38.487 -0.097 0.000 1.219 160 N HN 0.023 nan 8.380 nan 0.000 0.492 161 P HA -0.032 nan 4.420 nan 0.000 0.262 161 P C -0.592 176.713 177.300 0.008 0.000 1.199 161 P CA 0.552 63.575 63.100 -0.128 0.000 0.763 161 P CB -0.196 31.498 31.700 -0.010 0.000 0.790 162 Y N 1.767 122.089 120.300 0.037 0.000 4.144 162 Y HA -0.373 4.177 4.550 0.000 0.000 0.216 162 Y C 1.145 177.080 175.900 0.058 0.000 1.115 162 Y CA 0.974 59.121 58.100 0.079 0.000 1.729 162 Y CB -2.600 35.905 38.460 0.076 0.000 1.553 162 Y HN 0.570 nan 8.280 nan 0.000 0.633 163 N N -0.480 118.290 118.700 0.117 0.000 2.735 163 N HA -0.251 4.490 4.740 0.000 0.000 0.248 163 N C 0.391 175.972 175.510 0.117 0.000 1.083 163 N CA 0.455 53.568 53.050 0.104 0.000 0.703 163 N CB -0.880 37.691 38.487 0.139 0.000 1.005 163 N HN 0.569 nan 8.380 nan 0.000 0.550 164 L N -0.062 121.230 121.223 0.115 0.000 2.591 164 L HA 0.269 4.609 4.340 0.000 0.000 0.228 164 L C 1.321 178.235 176.870 0.073 0.000 1.133 164 L CA 0.674 55.572 54.840 0.097 0.000 0.880 164 L CB -0.035 42.087 42.059 0.105 0.000 1.033 164 L HN 0.463 nan 8.230 nan 0.000 0.450 165 G N 0.231 109.071 108.800 0.066 0.000 2.619 165 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 165 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 165 G C -0.641 174.281 174.900 0.037 0.000 1.256 165 G CA -0.807 44.325 45.100 0.055 0.000 0.826 165 G HN 0.106 nan 8.290 nan 0.000 0.619 166 Q N -0.141 119.676 119.800 0.029 0.000 2.269 166 Q HA 0.415 4.755 4.340 0.000 0.000 0.300 166 Q C 0.652 176.664 176.000 0.020 0.000 1.070 166 Q CA 1.148 56.961 55.803 0.017 0.000 0.957 166 Q CB 0.231 28.979 28.738 0.018 0.000 1.131 166 Q HN 1.310 nan 8.270 nan 0.000 0.377 167 T N 2.693 117.255 114.554 0.014 0.000 2.906 167 T HA 0.675 5.025 4.350 0.000 0.000 0.295 167 T C -0.624 174.083 174.700 0.012 0.000 1.061 167 T CA -0.837 61.275 62.100 0.020 0.000 1.000 167 T CB 0.936 69.822 68.868 0.030 0.000 1.103 167 T HN 0.532 nan 8.240 nan 0.000 0.486 168 I N 3.009 123.590 120.570 0.017 0.000 2.474 168 I HA 0.582 4.752 4.170 0.000 0.000 0.294 168 I C 0.040 176.166 176.117 0.014 0.000 1.005 168 I CA -0.882 60.425 61.300 0.013 0.000 1.113 168 I CB 2.465 40.478 38.000 0.022 0.000 1.289 168 I HN 0.956 nan 8.210 nan 0.000 0.436 169 T N 1.800 116.355 114.554 0.001 0.000 2.909 169 T HA 0.687 5.037 4.350 0.000 0.000 0.299 169 T C -0.924 173.763 174.700 -0.022 0.000 1.073 169 T CA -0.944 61.156 62.100 0.000 0.000 0.999 169 T CB 2.047 70.915 68.868 0.000 0.000 1.098 169 T HN 0.540 nan 8.240 nan 0.000 0.477 170 Q N 0.752 120.537 119.800 -0.024 0.000 2.377 170 Q HA 0.868 5.209 4.340 0.000 0.000 0.271 170 Q C -0.228 175.733 176.000 -0.064 0.000 1.077 170 Q CA -0.590 55.171 55.803 -0.070 0.000 0.820 170 Q CB 1.883 30.558 28.738 -0.105 0.000 1.347 170 Q HN 1.095 nan 8.270 nan 0.000 0.444 171 G N 1.570 110.315 108.800 -0.091 0.000 2.933 171 G HA2 0.720 4.680 3.960 0.000 0.000 0.203 171 G HA3 0.720 4.680 3.960 0.000 0.000 0.203 171 G C -1.058 173.790 174.900 -0.088 0.000 1.170 171 G CA -0.414 44.643 45.100 -0.073 0.000 0.880 171 G HN 1.106 nan 8.290 nan 0.000 0.573 172 I N -2.371 118.159 120.570 -0.067 0.000 3.279 172 I HA 0.622 4.792 4.170 0.000 0.000 0.315 172 I C -0.961 175.130 176.117 -0.043 0.000 1.187 172 I CA -1.456 59.811 61.300 -0.054 0.000 0.953 172 I CB 2.306 40.286 38.000 -0.034 0.000 1.279 172 I HN 0.333 nan 8.210 nan 0.000 0.465 173 I N 2.245 122.802 120.570 -0.022 0.000 2.322 173 I HA 0.155 4.325 4.170 0.000 0.000 0.292 173 I C 0.832 176.944 176.117 -0.010 0.000 1.060 173 I CA 0.065 61.361 61.300 -0.007 0.000 1.309 173 I CB 1.297 39.309 38.000 0.021 0.000 1.415 173 I HN 0.657 nan 8.210 nan 0.000 0.492 174 S N 4.721 120.402 115.700 -0.032 0.000 2.436 174 S HA 0.209 4.679 4.470 0.000 0.000 0.228 174 S C 0.664 175.255 174.600 -0.015 0.000 1.014 174 S CA 0.553 58.730 58.200 -0.038 0.000 0.950 174 S CB 0.168 63.318 63.200 -0.083 0.000 0.784 174 S HN 0.838 nan 8.310 nan 0.000 0.504 175 A N 0.315 123.139 122.820 0.007 0.000 2.567 175 A HA 0.603 4.923 4.320 0.000 0.000 0.291 175 A C -0.508 177.117 177.584 0.068 0.000 1.048 175 A CA -0.601 51.458 52.037 0.036 0.000 0.661 175 A CB 0.560 19.582 19.000 0.037 0.000 1.288 175 A HN 0.219 nan 8.150 nan 0.000 0.424 176 T N -2.223 112.376 114.554 0.075 0.000 2.864 176 T HA 0.719 5.069 4.350 0.000 0.000 0.289 176 T C 0.728 175.478 174.700 0.083 0.000 1.082 176 T CA 0.142 62.292 62.100 0.085 0.000 1.009 176 T CB 1.130 70.037 68.868 0.065 0.000 1.234 176 T HN 2.637 nan 8.240 nan 0.000 0.526 177 G N 0.859 109.703 108.800 0.074 0.000 2.370 177 G HA2 -0.126 3.834 3.960 0.000 0.000 0.293 177 G HA3 -0.126 3.834 3.960 0.000 0.000 0.293 177 G C -0.214 174.740 174.900 0.090 0.000 0.992 177 G CA 0.387 45.522 45.100 0.059 0.000 1.247 177 G HN 0.816 nan 8.290 nan 0.000 0.505 178 R N -0.580 120.012 120.500 0.154 0.000 2.892 178 R HA 0.815 5.155 4.340 0.000 0.000 0.265 178 R C 0.938 177.356 176.300 0.196 0.000 1.025 178 R CA -0.838 55.369 56.100 0.179 0.000 0.982 178 R CB 0.798 31.245 30.300 0.246 0.000 1.185 178 R HN 0.766 nan 8.270 nan 0.000 0.484 179 I N 2.055 122.676 120.570 0.085 0.000 6.164 179 I HA -0.181 3.989 4.170 0.000 0.000 0.126 179 I C 0.098 176.242 176.117 0.045 0.000 1.822 179 I CA 0.920 62.228 61.300 0.014 0.000 2.037 179 I CB -0.877 37.103 38.000 -0.032 0.000 3.447 179 I HN 0.952 nan 8.210 nan 0.000 0.169 180 G N 2.498 111.316 108.800 0.030 0.000 3.441 180 G HA2 0.449 4.409 3.960 0.000 0.000 0.263 180 G HA3 0.449 4.409 3.960 0.000 0.000 0.263 180 G C 0.780 175.690 174.900 0.016 0.000 1.014 180 G CA 0.138 45.252 45.100 0.023 0.000 0.833 180 G HN 0.540 nan 8.290 nan 0.000 0.514 181 L N -2.525 118.705 121.223 0.013 0.000 2.791 181 L HA 0.581 4.921 4.340 0.000 0.000 0.239 181 L C 0.310 177.189 176.870 0.015 0.000 1.203 181 L CA -0.299 54.549 54.840 0.014 0.000 1.002 181 L CB 0.248 42.316 42.059 0.016 0.000 1.295 181 L HN 0.010 nan 8.230 nan 0.000 0.504 182 N N 1.276 119.983 118.700 0.011 0.000 2.776 182 N HA 0.112 4.852 4.740 0.000 0.000 0.215 182 N C -2.868 172.647 175.510 0.008 0.000 1.347 182 N CA -0.405 52.650 53.050 0.009 0.000 1.323 182 N CB 0.984 39.475 38.487 0.005 0.000 1.547 182 N HN 0.120 nan 8.380 nan 0.000 0.582 183 P HA 0.248 nan 4.420 nan 0.000 0.275 183 P C 0.043 177.352 177.300 0.014 0.000 1.276 183 P CA 0.227 63.334 63.100 0.013 0.000 0.782 183 P CB 1.549 33.255 31.700 0.010 0.000 0.851 184 T N 1.731 116.295 114.554 0.016 0.000 3.447 184 T HA 0.244 4.594 4.350 0.000 0.000 0.218 184 T C 1.042 175.756 174.700 0.024 0.000 0.972 184 T CA 0.505 62.617 62.100 0.021 0.000 1.264 184 T CB -0.401 68.479 68.868 0.019 0.000 1.284 184 T HN 0.395 nan 8.240 nan 0.000 0.361 185 G N 2.462 111.276 108.800 0.023 0.000 3.963 185 G HA2 0.488 4.448 3.960 0.000 0.000 0.315 185 G HA3 0.488 4.448 3.960 0.000 0.000 0.315 185 G C -0.088 174.811 174.900 -0.002 0.000 1.254 185 G CA -0.437 44.671 45.100 0.013 0.000 1.395 185 G HN 0.133 nan 8.290 nan 0.000 0.538 186 R N 0.382 120.875 120.500 -0.011 0.000 2.705 186 R HA 0.253 4.593 4.340 0.000 0.000 0.264 186 R C 0.114 176.388 176.300 -0.043 0.000 0.988 186 R CA 0.718 56.810 56.100 -0.013 0.000 1.103 186 R CB 0.319 30.607 30.300 -0.020 0.000 0.950 186 R HN 0.482 nan 8.270 nan 0.000 0.427 187 Q N 0.933 120.708 119.800 -0.042 0.000 2.702 187 Q HA 0.323 4.663 4.340 0.000 0.000 0.289 187 Q C -1.868 174.038 176.000 -0.157 0.000 0.923 187 Q CA -0.753 54.962 55.803 -0.147 0.000 0.787 187 Q CB 1.199 29.784 28.738 -0.255 0.000 1.476 187 Q HN 0.617 nan 8.270 nan 0.000 0.402 188 N N 0.658 119.199 118.700 -0.266 0.000 2.430 188 N HA 0.694 5.434 4.740 0.000 0.000 0.292 188 N C -1.621 173.687 175.510 -0.338 0.000 1.051 188 N CA 0.108 53.052 53.050 -0.177 0.000 0.917 188 N CB 0.520 38.931 38.487 -0.128 0.000 1.164 188 N HN 0.393 nan 8.380 nan 0.000 0.484 189 F N 1.101 121.066 119.950 0.024 0.000 2.620 189 F HA 0.522 5.049 4.527 0.000 0.000 0.320 189 F C -0.399 175.472 175.800 0.119 0.000 1.069 189 F CA -0.889 57.162 58.000 0.085 0.000 0.953 189 F CB 1.529 40.601 39.000 0.120 0.000 1.322 189 F HN 0.240 nan 8.300 nan 0.000 0.479 190 L N 1.909 123.382 121.223 0.415 0.000 2.322 190 L HA 0.531 4.871 4.340 0.000 0.000 0.281 190 L C -0.945 176.069 176.870 0.239 0.000 1.014 190 L CA -0.378 54.608 54.840 0.245 0.000 0.815 190 L CB 1.603 43.765 42.059 0.171 0.000 1.247 190 L HN 0.632 nan 8.230 nan 0.000 0.421 191 Q N 2.562 122.433 119.800 0.118 0.000 2.245 191 Q HA 0.499 4.839 4.340 0.000 0.000 0.256 191 Q C -1.196 174.733 176.000 -0.119 0.000 0.942 191 Q CA -0.365 55.392 55.803 -0.076 0.000 0.896 191 Q CB 2.000 30.688 28.738 -0.082 0.000 1.272 191 Q HN 0.688 nan 8.270 nan 0.000 0.442 192 T N 0.654 115.077 114.554 -0.218 0.000 2.894 192 T HA 0.201 4.551 4.350 0.000 0.000 0.309 192 T C -1.040 173.560 174.700 -0.166 0.000 1.208 192 T CA -0.649 61.364 62.100 -0.145 0.000 1.016 192 T CB 0.987 69.802 68.868 -0.088 0.000 1.192 192 T HN 0.752 nan 8.240 nan 0.000 0.491 193 D N 1.646 121.978 120.400 -0.113 0.000 2.388 193 D HA 0.316 4.956 4.640 0.000 0.000 0.221 193 D C 0.615 176.874 176.300 -0.069 0.000 1.133 193 D CA -0.329 53.613 54.000 -0.096 0.000 0.831 193 D CB -0.085 40.670 40.800 -0.075 0.000 0.962 193 D HN 0.598 nan 8.370 nan 0.000 0.502 194 A N 0.451 123.229 122.820 -0.069 0.000 2.451 194 A HA 0.372 4.692 4.320 0.000 0.000 0.266 194 A C 0.602 178.161 177.584 -0.042 0.000 1.119 194 A CA -0.432 51.574 52.037 -0.052 0.000 0.786 194 A CB 0.139 19.107 19.000 -0.054 0.000 1.061 194 A HN 0.148 nan 8.150 nan 0.000 0.503 195 S N 2.318 118.004 115.700 -0.023 0.000 2.811 195 S HA 0.088 4.558 4.470 0.000 0.000 0.325 195 S C 0.134 174.729 174.600 -0.009 0.000 1.224 195 S CA 0.321 58.517 58.200 -0.008 0.000 1.125 195 S CB -0.505 62.702 63.200 0.013 0.000 0.867 195 S HN 0.445 nan 8.310 nan 0.000 0.512 196 I N 4.853 125.417 120.570 -0.011 0.000 2.339 196 I HA 0.422 4.592 4.170 0.000 0.000 0.290 196 I C 0.459 176.572 176.117 -0.007 0.000 0.994 196 I CA -0.623 60.668 61.300 -0.014 0.000 1.191 196 I CB 1.044 39.036 38.000 -0.013 0.000 1.343 196 I HN 0.503 nan 8.210 nan 0.000 0.458 197 N N 2.732 121.406 118.700 -0.044 0.000 2.469 197 N HA 0.216 4.956 4.740 0.000 0.000 0.286 197 N C -0.691 174.695 175.510 -0.205 0.000 1.275 197 N CA -0.763 52.233 53.050 -0.091 0.000 0.790 197 N CB 1.390 39.824 38.487 -0.089 0.000 1.446 197 N HN 0.511 nan 8.380 nan 0.000 0.501 198 H N -0.400 118.412 119.070 -0.429 0.000 3.070 198 H HA 0.230 4.786 4.556 0.000 0.000 0.313 198 H C 1.224 176.289 175.328 -0.438 0.000 0.997 198 H CA 2.156 57.971 56.048 -0.389 0.000 1.438 198 H CB -0.138 29.389 29.762 -0.392 0.000 1.455 198 H HN 0.847 nan 8.280 nan 0.000 0.575 199 G N 4.323 112.674 108.800 -0.748 0.000 2.253 199 G HA2 -0.285 3.676 3.960 0.000 0.000 0.209 199 G HA3 -0.285 3.676 3.960 0.000 0.000 0.209 199 G C 1.258 175.983 174.900 -0.292 0.000 0.997 199 G CA 0.203 44.989 45.100 -0.524 0.000 0.640 199 G HN 0.624 nan 8.290 nan 0.000 0.496 200 N N 0.872 119.442 118.700 -0.217 0.000 2.446 200 N HA 0.080 4.820 4.740 0.000 0.000 0.179 200 N C 0.871 176.340 175.510 -0.070 0.000 1.054 200 N CA 0.755 53.735 53.050 -0.116 0.000 0.905 200 N CB 0.073 38.514 38.487 -0.075 0.000 0.973 200 N HN 0.412 nan 8.380 nan 0.000 0.448 201 S N -0.576 115.091 115.700 -0.056 0.000 2.552 201 S HA 0.266 4.736 4.470 0.000 0.000 0.289 201 S C 1.426 175.995 174.600 -0.053 0.000 1.304 201 S CA 0.669 58.880 58.200 0.017 0.000 1.063 201 S CB 0.825 64.106 63.200 0.135 0.000 0.848 201 S HN 0.576 nan 8.310 nan 0.000 0.499 202 G N 2.043 110.834 108.800 -0.015 0.000 2.225 202 G HA2 -0.192 3.769 3.960 0.000 0.000 0.254 202 G HA3 -0.192 3.769 3.960 0.000 0.000 0.254 202 G C 0.445 175.331 174.900 -0.025 0.000 0.988 202 G CA -0.014 45.063 45.100 -0.040 0.000 0.625 202 G HN 1.107 nan 8.290 nan 0.000 0.527 203 G N 0.020 108.806 108.800 -0.023 0.000 2.563 203 G HA2 0.730 4.690 3.960 0.000 0.000 0.283 203 G HA3 0.730 4.690 3.960 0.000 0.000 0.283 203 G C 0.337 175.239 174.900 0.003 0.000 1.309 203 G CA 0.452 45.541 45.100 -0.019 0.000 1.022 203 G HN 1.527 nan 8.290 nan 0.000 0.501 204 A N -0.780 122.038 122.820 -0.003 0.000 2.303 204 A HA 0.671 4.991 4.320 0.000 0.000 0.317 204 A C -0.536 177.047 177.584 -0.002 0.000 1.149 204 A CA -0.559 51.478 52.037 0.001 0.000 0.822 204 A CB 1.042 20.035 19.000 -0.011 0.000 1.131 204 A HN 0.599 nan 8.150 nan 0.000 0.493 205 L N 3.876 125.101 121.223 0.003 0.000 2.342 205 L HA 0.594 4.934 4.340 0.000 0.000 0.276 205 L C -0.768 176.086 176.870 -0.027 0.000 0.997 205 L CA -0.598 54.239 54.840 -0.005 0.000 0.838 205 L CB 1.296 43.368 42.059 0.021 0.000 1.224 205 L HN 0.713 nan 8.230 nan 0.000 0.416 206 V N 1.748 121.634 119.914 -0.047 0.000 2.960 206 V HA 0.641 4.761 4.120 0.000 0.000 0.315 206 V C -0.366 175.681 176.094 -0.078 0.000 1.087 206 V CA -0.958 61.302 62.300 -0.068 0.000 0.982 206 V CB 1.861 33.647 31.823 -0.061 0.000 1.039 206 V HN 0.846 nan 8.190 nan 0.000 0.437 207 N N 1.279 119.929 118.700 -0.083 0.000 2.405 207 N HA 0.253 4.993 4.740 0.000 0.000 0.269 207 N C 1.290 176.761 175.510 -0.065 0.000 1.249 207 N CA -0.031 52.971 53.050 -0.080 0.000 0.974 207 N CB 0.455 38.904 38.487 -0.064 0.000 1.204 207 N HN 0.955 nan 8.380 nan 0.000 0.565 208 S N -0.824 114.846 115.700 -0.049 0.000 2.420 208 S HA -0.142 4.328 4.470 0.000 0.000 0.237 208 S C 1.525 176.160 174.600 0.058 0.000 1.023 208 S CA 0.807 59.032 58.200 0.041 0.000 0.991 208 S CB -0.795 62.485 63.200 0.133 0.000 0.792 208 S HN 0.537 nan 8.310 nan 0.000 0.488 209 L N 0.504 121.736 121.223 0.014 0.000 2.492 209 L HA 0.289 4.629 4.340 0.000 0.000 0.223 209 L C 2.117 178.979 176.870 -0.014 0.000 1.132 209 L CA 0.501 55.343 54.840 0.004 0.000 0.850 209 L CB -0.717 41.334 42.059 -0.013 0.000 0.966 209 L HN 0.631 nan 8.230 nan 0.000 0.454 210 G N 0.001 108.785 108.800 -0.027 0.000 2.176 210 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 210 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 210 G C 0.081 174.938 174.900 -0.072 0.000 0.986 210 G CA -0.335 44.742 45.100 -0.037 0.000 0.643 210 G HN 0.414 nan 8.290 nan 0.000 0.522 211 E N -0.120 120.019 120.200 -0.101 0.000 2.398 211 E HA 0.439 4.789 4.350 0.000 0.000 0.263 211 E C 0.220 176.694 176.600 -0.210 0.000 1.046 211 E CA -0.647 55.650 56.400 -0.171 0.000 0.908 211 E CB 1.286 30.864 29.700 -0.204 0.000 0.963 211 E HN 0.236 nan 8.360 nan 0.000 0.431 212 L N 3.189 124.241 121.223 -0.285 0.000 2.361 212 L HA 0.020 4.360 4.340 0.000 0.000 0.278 212 L C 0.398 177.054 176.870 -0.356 0.000 1.113 212 L CA 0.565 55.256 54.840 -0.247 0.000 0.849 212 L CB 0.544 42.491 42.059 -0.186 0.000 1.155 212 L HN 0.691 nan 8.230 nan 0.000 0.452 213 M N 3.259 122.793 119.600 -0.110 0.000 2.653 213 M HA 0.429 4.909 4.480 0.000 0.000 0.259 213 M C 0.730 177.157 176.300 0.211 0.000 1.244 213 M CA 0.586 55.915 55.300 0.049 0.000 1.163 213 M CB 0.059 32.671 32.600 0.019 0.000 1.309 213 M HN 0.707 nan 8.290 nan 0.000 0.509 214 G N 0.135 109.013 108.800 0.130 0.000 2.495 214 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 214 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 214 G C -1.725 173.235 174.900 0.101 0.000 1.397 214 G CA -0.589 44.598 45.100 0.146 0.000 0.790 214 G HN -0.031 nan 8.290 nan 0.000 0.486 215 I N 1.333 121.968 120.570 0.107 0.000 2.382 215 I HA 0.267 4.437 4.170 0.000 0.000 0.286 215 I C 0.010 176.200 176.117 0.121 0.000 1.002 215 I CA -1.144 60.210 61.300 0.089 0.000 1.135 215 I CB 0.668 38.713 38.000 0.076 0.000 1.288 215 I HN 0.466 nan 8.210 nan 0.000 0.448 216 N N 3.817 122.574 118.700 0.094 0.000 2.447 216 N HA 0.117 4.857 4.740 0.000 0.000 0.263 216 N C 0.647 176.243 175.510 0.144 0.000 1.226 216 N CA 0.314 53.429 53.050 0.108 0.000 0.906 216 N CB 1.342 39.861 38.487 0.053 0.000 1.060 216 N HN 0.649 nan 8.380 nan 0.000 0.468 217 T N 1.770 116.449 114.554 0.208 0.000 2.747 217 T HA 0.334 4.684 4.350 0.000 0.000 0.236 217 T C -0.040 174.769 174.700 0.182 0.000 1.046 217 T CA -0.564 61.688 62.100 0.254 0.000 1.054 217 T CB 0.119 69.202 68.868 0.357 0.000 2.287 217 T HN 0.224 nan 8.240 nan 0.000 0.523 218 L N 1.558 122.848 121.223 0.112 0.000 2.476 218 L HA 0.549 4.889 4.340 0.000 0.000 0.255 218 L C 0.068 177.017 176.870 0.131 0.000 1.218 218 L CA 0.385 55.249 54.840 0.039 0.000 0.819 218 L CB 1.201 43.213 42.059 -0.078 0.000 1.119 218 L HN 0.525 nan 8.230 nan 0.000 0.485 219 S N 1.218 116.984 115.700 0.109 0.000 2.482 219 S HA 0.405 4.875 4.470 0.000 0.000 0.303 219 S C -0.720 174.002 174.600 0.203 0.000 1.091 219 S CA -0.668 57.623 58.200 0.152 0.000 1.057 219 S CB 0.432 63.677 63.200 0.075 0.000 1.031 219 S HN 0.385 nan 8.310 nan 0.000 0.485 220 F N 4.631 124.676 119.950 0.158 0.000 2.502 220 F HA 0.262 4.789 4.527 0.001 0.000 0.361 220 F C 0.079 175.914 175.800 0.058 0.000 1.157 220 F CA 0.387 58.479 58.000 0.153 0.000 1.096 220 F CB 0.016 39.152 39.000 0.226 0.000 1.141 220 F HN 0.499 nan 8.300 nan 0.000 0.579 221 D N 5.091 125.415 120.400 -0.126 0.000 2.433 221 D HA 0.165 4.805 4.640 0.000 0.000 0.236 221 D C -0.527 175.666 176.300 -0.178 0.000 1.026 221 D CA -0.674 53.279 54.000 -0.078 0.000 0.884 221 D CB 1.596 42.379 40.800 -0.028 0.000 1.384 221 D HN 0.124 nan 8.370 nan 0.000 0.477 222 K N 1.298 121.648 120.400 -0.083 0.000 4.789 222 K HA -0.186 4.134 4.320 0.000 0.000 0.290 222 K C 1.109 177.615 176.600 -0.157 0.000 0.798 222 K CA 0.476 56.714 56.287 -0.082 0.000 0.860 222 K CB -0.969 31.492 32.500 -0.066 0.000 1.852 222 K HN 0.687 nan 8.250 nan 0.000 0.413 223 S N 1.773 117.391 115.700 -0.137 0.000 2.460 223 S HA -0.272 4.198 4.470 0.000 0.000 0.241 223 S C 1.342 175.866 174.600 -0.127 0.000 1.051 223 S CA 1.623 59.725 58.200 -0.163 0.000 1.223 223 S CB -0.047 63.194 63.200 0.069 0.000 1.160 223 S HN 0.674 nan 8.310 nan 0.000 0.424 224 N N 0.071 118.742 118.700 -0.049 0.000 3.327 224 N HA 0.251 4.991 4.740 0.000 0.000 0.196 224 N C 0.597 176.090 175.510 -0.028 0.000 1.296 224 N CA 0.566 53.592 53.050 -0.039 0.000 1.122 224 N CB -0.336 38.143 38.487 -0.013 0.000 1.279 224 N HN 0.426 nan 8.380 nan 0.000 0.559 225 D N -0.536 119.857 120.400 -0.011 0.000 2.510 225 D HA 0.294 4.934 4.640 0.000 0.000 0.234 225 D C 1.313 177.615 176.300 0.002 0.000 1.178 225 D CA 0.088 54.083 54.000 -0.007 0.000 0.816 225 D CB 0.610 41.407 40.800 -0.005 0.000 1.143 225 D HN 0.308 nan 8.370 nan 0.000 0.526 226 G N 0.578 109.384 108.800 0.010 0.000 2.844 226 G HA2 -0.057 3.904 3.960 0.000 0.000 0.211 226 G HA3 -0.057 3.904 3.960 0.000 0.000 0.211 226 G C 0.720 175.632 174.900 0.021 0.000 1.368 226 G CA 1.553 46.665 45.100 0.021 0.000 0.815 226 G HN 0.345 nan 8.290 nan 0.000 0.649 227 E N -1.506 118.712 120.200 0.030 0.000 2.269 227 E HA 0.282 4.632 4.350 0.000 0.000 0.243 227 E C -1.127 175.495 176.600 0.037 0.000 1.114 227 E CA -0.213 56.205 56.400 0.030 0.000 0.896 227 E CB 0.065 29.785 29.700 0.033 0.000 1.811 227 E HN 0.389 nan 8.360 nan 0.000 0.472 228 T N 0.250 114.829 114.554 0.041 0.000 2.753 228 T HA 0.522 4.872 4.350 0.000 0.000 0.297 228 T C -2.171 172.574 174.700 0.076 0.000 0.981 228 T CA -1.413 60.717 62.100 0.050 0.000 0.956 228 T CB 0.589 69.480 68.868 0.039 0.000 0.936 228 T HN 0.276 nan 8.240 nan 0.000 0.463 229 P HA 0.261 nan 4.420 nan 0.000 0.271 229 P C -0.489 176.868 177.300 0.096 0.000 1.216 229 P CA -0.226 62.966 63.100 0.152 0.000 0.771 229 P CB 0.864 32.772 31.700 0.347 0.000 0.864 230 E N 1.050 121.281 120.200 0.051 0.000 2.166 230 E HA 0.408 4.758 4.350 0.000 0.000 0.275 230 E C 0.530 177.127 176.600 -0.006 0.000 0.941 230 E CA -0.653 55.762 56.400 0.025 0.000 0.784 230 E CB 0.559 30.269 29.700 0.017 0.000 1.115 230 E HN 0.739 nan 8.360 nan 0.000 0.399 231 G N 4.843 113.633 108.800 -0.016 0.000 2.273 231 G HA2 -0.195 3.766 3.960 0.000 0.000 0.280 231 G HA3 -0.195 3.766 3.960 0.000 0.000 0.280 231 G C -0.063 174.769 174.900 -0.113 0.000 1.047 231 G CA 0.157 45.224 45.100 -0.054 0.000 0.869 231 G HN 0.406 nan 8.290 nan 0.000 0.502 232 I N 0.829 121.324 120.570 -0.124 0.000 2.390 232 I HA 0.601 4.772 4.170 0.000 0.000 0.283 232 I C 0.715 176.614 176.117 -0.364 0.000 1.016 232 I CA -0.296 60.839 61.300 -0.274 0.000 1.151 232 I CB 0.792 38.656 38.000 -0.227 0.000 1.293 232 I HN 0.235 nan 8.210 nan 0.000 0.458 233 G N 5.514 113.973 108.800 -0.568 0.000 2.612 233 G HA2 0.771 4.731 3.960 0.000 0.000 0.298 233 G HA3 0.771 4.731 3.960 0.000 0.000 0.298 233 G C -1.562 172.887 174.900 -0.752 0.000 1.336 233 G CA -0.331 44.474 45.100 -0.492 0.000 0.953 233 G HN 0.214 nan 8.290 nan 0.000 0.482 234 F N 0.217 120.140 119.950 -0.044 0.000 2.561 234 F HA 0.832 5.359 4.527 0.000 0.000 0.321 234 F C 0.508 176.367 175.800 0.098 0.000 1.065 234 F CA -0.743 57.231 58.000 -0.043 0.000 0.934 234 F CB 2.763 41.545 39.000 -0.365 0.000 1.215 234 F HN 0.706 nan 8.300 nan 0.000 0.471 235 A N 1.712 124.801 122.820 0.448 0.000 2.539 235 A HA 0.778 5.098 4.320 0.000 0.000 0.296 235 A C -1.482 176.355 177.584 0.421 0.000 1.073 235 A CA -0.696 51.562 52.037 0.367 0.000 0.700 235 A CB 1.186 20.304 19.000 0.197 0.000 1.296 235 A HN 0.520 nan 8.150 nan 0.000 0.405 236 I N 1.695 122.406 120.570 0.234 0.000 2.441 236 I HA 0.289 4.459 4.170 0.000 0.000 0.287 236 I C -2.293 173.849 176.117 0.042 0.000 1.049 236 I CA -2.386 58.920 61.300 0.010 0.000 1.381 236 I CB 0.390 38.365 38.000 -0.042 0.000 1.409 236 I HN 0.269 nan 8.210 nan 0.000 0.523 237 P HA 0.022 nan 4.420 nan 0.000 0.268 237 P C 0.868 178.157 177.300 -0.018 0.000 1.204 237 P CA -0.143 62.957 63.100 -0.001 0.000 0.768 237 P CB 0.256 31.899 31.700 -0.094 0.000 0.842 238 F N 2.333 122.269 119.950 -0.023 0.000 2.120 238 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 238 F C 1.718 177.497 175.800 -0.034 0.000 1.095 238 F CA 1.440 59.425 58.000 -0.026 0.000 1.249 238 F CB -1.285 37.701 39.000 -0.023 0.000 0.995 238 F HN 0.186 nan 8.300 nan 0.000 0.480 239 Q N 1.198 120.430 119.800 -0.947 0.000 2.061 239 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 239 Q C 2.588 178.414 176.000 -0.289 0.000 0.984 239 Q CA 1.693 57.092 55.803 -0.674 0.000 0.846 239 Q CB -0.936 27.349 28.738 -0.755 0.000 0.902 239 Q HN 0.606 nan 8.270 nan 0.000 0.421 240 L N 0.236 121.310 121.223 -0.248 0.000 2.141 240 L HA -0.104 4.237 4.340 0.000 0.000 0.209 240 L C 2.064 178.868 176.870 -0.110 0.000 1.094 240 L CA 1.357 56.098 54.840 -0.165 0.000 0.763 240 L CB -0.454 41.502 42.059 -0.172 0.000 0.908 240 L HN 0.129 nan 8.230 nan 0.000 0.437 241 A N -1.090 121.685 122.820 -0.074 0.000 1.968 241 A HA -0.157 4.163 4.320 0.000 0.000 0.217 241 A C 2.181 179.756 177.584 -0.015 0.000 1.169 241 A CA 1.926 53.948 52.037 -0.025 0.000 0.638 241 A CB -0.695 18.321 19.000 0.027 0.000 0.812 241 A HN 0.433 nan 8.150 nan 0.000 0.446 242 T N -0.148 114.402 114.554 -0.007 0.000 2.812 242 T HA -0.079 4.271 4.350 0.000 0.000 0.264 242 T C 1.914 176.591 174.700 -0.039 0.000 1.042 242 T CA 1.610 63.711 62.100 0.001 0.000 1.140 242 T CB -0.155 68.739 68.868 0.044 0.000 0.870 242 T HN 0.534 nan 8.240 nan 0.000 0.445 243 K N 0.602 120.964 120.400 -0.063 0.000 2.148 243 K HA 0.025 4.345 4.320 0.000 0.000 0.204 243 K C 2.018 178.580 176.600 -0.064 0.000 1.050 243 K CA 0.854 57.101 56.287 -0.067 0.000 0.942 243 K CB -0.081 32.370 32.500 -0.081 0.000 0.724 243 K HN 0.263 nan 8.250 nan 0.000 0.446 244 I N 1.162 121.695 120.570 -0.062 0.000 2.353 244 I HA -0.178 3.992 4.170 0.000 0.000 0.248 244 I C 2.372 178.456 176.117 -0.054 0.000 1.119 244 I CA 1.128 62.395 61.300 -0.056 0.000 1.417 244 I CB -0.702 37.267 38.000 -0.053 0.000 1.078 244 I HN 0.280 nan 8.210 nan 0.000 0.421 245 M N 0.885 120.452 119.600 -0.055 0.000 2.086 245 M HA -0.244 4.237 4.480 0.000 0.000 0.261 245 M C 1.718 177.948 176.300 -0.117 0.000 1.067 245 M CA 1.984 57.241 55.300 -0.073 0.000 1.116 245 M CB -0.215 32.349 32.600 -0.060 0.000 1.348 245 M HN 0.056 nan 8.290 nan 0.000 0.407 246 D N 0.770 121.105 120.400 -0.107 0.000 2.133 246 D HA -0.177 4.463 4.640 0.000 0.000 0.195 246 D C 1.897 178.136 176.300 -0.103 0.000 0.997 246 D CA 1.497 55.425 54.000 -0.120 0.000 0.840 246 D CB -0.290 40.459 40.800 -0.085 0.000 0.947 246 D HN 0.440 nan 8.370 nan 0.000 0.452 247 K N -0.013 120.341 120.400 -0.076 0.000 2.057 247 K HA -0.021 4.299 4.320 0.000 0.000 0.207 247 K C 2.254 178.820 176.600 -0.057 0.000 1.049 247 K CA 0.532 56.784 56.287 -0.057 0.000 0.931 247 K CB -0.080 32.393 32.500 -0.045 0.000 0.714 247 K HN 0.145 nan 8.250 nan 0.000 0.440 248 L N 0.586 121.770 121.223 -0.064 0.000 2.141 248 L HA -0.140 4.200 4.340 0.000 0.000 0.209 248 L C 2.244 179.072 176.870 -0.070 0.000 1.094 248 L CA 0.975 55.784 54.840 -0.052 0.000 0.763 248 L CB -0.286 41.750 42.059 -0.039 0.000 0.908 248 L HN 0.200 nan 8.230 nan 0.000 0.437 249 I N -0.688 119.797 120.570 -0.142 0.000 2.286 249 I HA -0.255 3.915 4.170 0.000 0.000 0.245 249 I C 2.778 178.830 176.117 -0.108 0.000 1.104 249 I CA 1.086 62.264 61.300 -0.204 0.000 1.397 249 I CB -0.215 37.498 38.000 -0.479 0.000 1.072 249 I HN 0.166 nan 8.210 nan 0.000 0.417 250 R N 0.597 121.040 120.500 -0.094 0.000 2.066 250 R HA -0.133 4.207 4.340 0.000 0.000 0.232 250 R C 0.997 177.281 176.300 -0.028 0.000 1.131 250 R CA 1.614 57.682 56.100 -0.054 0.000 0.955 250 R CB -0.030 30.240 30.300 -0.050 0.000 0.851 250 R HN 0.394 nan 8.270 nan 0.000 0.432 251 D N -2.258 118.127 120.400 -0.025 0.000 2.469 251 D HA 0.142 4.783 4.640 0.000 0.000 0.213 251 D C 0.858 177.156 176.300 -0.003 0.000 1.135 251 D CA 0.689 54.683 54.000 -0.010 0.000 0.834 251 D CB 1.419 42.215 40.800 -0.007 0.000 1.009 251 D HN 0.416 nan 8.370 nan 0.000 0.507 252 G N 2.663 111.460 108.800 -0.005 0.000 2.184 252 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 252 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 252 G C 0.487 175.390 174.900 0.005 0.000 0.975 252 G CA 0.869 45.972 45.100 0.005 0.000 0.642 252 G HN 0.569 nan 8.290 nan 0.000 0.536 253 R N -2.286 118.215 120.500 0.001 0.000 2.741 253 R HA 0.579 4.919 4.340 0.000 0.000 0.276 253 R C -1.464 174.836 176.300 0.001 0.000 1.028 253 R CA -0.729 55.374 56.100 0.005 0.000 0.865 253 R CB 0.719 31.026 30.300 0.012 0.000 1.268 253 R HN 0.372 nan 8.270 nan 0.000 0.475 254 V N 2.344 122.261 119.914 0.005 0.000 2.406 254 V HA 0.354 4.474 4.120 0.000 0.000 0.272 254 V C 0.286 176.391 176.094 0.018 0.000 1.043 254 V CA -0.462 61.839 62.300 0.001 0.000 0.915 254 V CB 1.093 32.911 31.823 -0.008 0.000 0.988 254 V HN 0.484 nan 8.190 nan 0.000 0.466 255 I N 6.416 126.995 120.570 0.015 0.000 2.287 255 I HA 0.385 4.555 4.170 0.000 0.000 0.290 255 I C 0.587 176.726 176.117 0.037 0.000 1.069 255 I CA -0.234 61.086 61.300 0.033 0.000 1.237 255 I CB 0.351 38.366 38.000 0.025 0.000 1.418 255 I HN 0.518 nan 8.210 nan 0.000 0.481 256 R N 3.925 124.463 120.500 0.064 0.000 2.457 256 R HA 0.437 4.778 4.340 0.000 0.000 0.284 256 R C 0.438 176.801 176.300 0.105 0.000 1.024 256 R CA -0.637 55.495 56.100 0.052 0.000 1.025 256 R CB 1.301 31.601 30.300 -0.000 0.000 1.063 256 R HN 0.706 nan 8.270 nan 0.000 0.493 257 G N 2.466 111.307 108.800 0.069 0.000 2.391 257 G HA2 0.149 4.109 3.960 0.000 0.000 0.305 257 G HA3 0.149 4.109 3.960 0.000 0.000 0.305 257 G C -1.123 173.864 174.900 0.145 0.000 1.072 257 G CA -0.065 45.087 45.100 0.087 0.000 1.016 257 G HN 0.532 nan 8.290 nan 0.000 0.418 258 Y N 3.462 123.809 120.300 0.078 0.000 2.409 258 Y HA 0.654 5.204 4.550 0.000 0.000 0.339 258 Y C 0.202 176.145 175.900 0.071 0.000 1.033 258 Y CA -1.329 56.842 58.100 0.118 0.000 1.094 258 Y CB 1.400 40.007 38.460 0.244 0.000 1.210 258 Y HN 0.322 nan 8.280 nan 0.000 0.456 259 I N 2.537 122.692 120.570 -0.692 0.000 3.632 259 I HA 0.414 4.584 4.170 0.000 0.000 0.246 259 I C 0.397 175.979 176.117 -0.890 0.000 1.125 259 I CA 0.082 60.998 61.300 -0.641 0.000 1.519 259 I CB 0.932 38.774 38.000 -0.264 0.000 1.555 259 I HN 0.852 nan 8.210 nan 0.000 0.452 260 G N 2.956 111.435 108.800 -0.535 0.000 2.423 260 G HA2 0.135 4.095 3.960 0.000 0.000 0.234 260 G HA3 0.135 4.095 3.960 0.000 0.000 0.234 260 G C -0.489 174.387 174.900 -0.041 0.000 2.480 260 G CA -0.465 44.509 45.100 -0.210 0.000 0.953 260 G HN 0.418 nan 8.290 nan 0.000 0.575 261 I N -1.520 119.063 120.570 0.022 0.000 2.662 261 I HA 0.546 4.716 4.170 0.000 0.000 0.258 261 I C 0.021 176.167 176.117 0.049 0.000 1.489 261 I CA -0.562 60.753 61.300 0.025 0.000 0.931 261 I CB 1.096 39.092 38.000 -0.007 0.000 1.436 261 I HN 0.440 nan 8.210 nan 0.000 0.512 262 G N 2.289 111.132 108.800 0.071 0.000 2.533 262 G HA2 0.681 4.641 3.960 0.000 0.000 0.310 262 G HA3 0.681 4.641 3.960 0.000 0.000 0.310 262 G C -0.340 174.589 174.900 0.047 0.000 1.266 262 G CA -0.848 44.293 45.100 0.068 0.000 0.967 262 G HN 0.788 nan 8.290 nan 0.000 0.493 263 G N 0.344 109.164 108.800 0.032 0.000 2.883 263 G HA2 0.709 4.669 3.960 0.000 0.000 0.285 263 G HA3 0.709 4.669 3.960 0.000 0.000 0.285 263 G C -0.071 174.841 174.900 0.019 0.000 1.526 263 G CA -0.124 44.990 45.100 0.024 0.000 1.062 263 G HN 0.905 nan 8.290 nan 0.000 0.550 283 V N 3.004 122.915 119.914 -0.005 0.000 2.686 283 V HA 0.907 5.027 4.120 0.000 0.000 0.295 283 V C 0.867 176.959 176.094 -0.003 0.000 1.057 283 V CA -0.062 62.235 62.300 -0.004 0.000 1.012 283 V CB 1.743 33.565 31.823 -0.002 0.000 1.006 283 V HN 2.386 nan 8.190 nan 0.000 0.477 284 V N 3.870 123.782 119.914 -0.004 0.000 2.299 284 V HA 0.519 4.639 4.120 0.000 0.000 0.255 284 V C 0.128 176.223 176.094 0.001 0.000 1.100 284 V CA -0.423 61.876 62.300 -0.002 0.000 0.938 284 V CB -0.280 31.539 31.823 -0.006 0.000 1.139 284 V HN 1.059 nan 8.190 nan 0.000 0.490 285 N N 3.961 122.664 118.700 0.005 0.000 2.621 285 N HA 0.379 5.119 4.740 0.000 0.000 0.237 285 N C 0.158 175.675 175.510 0.011 0.000 0.997 285 N CA -0.665 52.389 53.050 0.006 0.000 0.918 285 N CB 1.269 39.760 38.487 0.006 0.000 1.122 285 N HN 0.779 nan 8.380 nan 0.000 0.510 292 P HA 0.177 nan 4.420 nan 0.000 0.225 292 P C 1.512 178.797 177.300 -0.025 0.000 1.156 292 P CA 1.788 64.900 63.100 0.020 0.000 0.787 292 P CB 0.378 32.123 31.700 0.076 0.000 0.802 293 A N -0.262 122.507 122.820 -0.085 0.000 2.095 293 A HA 0.344 4.664 4.320 0.000 0.000 0.212 293 A C 2.029 179.570 177.584 -0.071 0.000 1.162 293 A CA 0.880 52.858 52.037 -0.098 0.000 0.753 293 A CB -0.908 17.984 19.000 -0.180 0.000 0.840 293 A HN 0.145 nan 8.150 nan 0.000 0.468 294 A N 0.036 122.818 122.820 -0.062 0.000 2.238 294 A HA 0.056 4.376 4.320 0.000 0.000 0.208 294 A C 1.177 178.746 177.584 -0.025 0.000 1.177 294 A CA 0.327 52.339 52.037 -0.041 0.000 0.804 294 A CB -0.445 18.534 19.000 -0.035 0.000 0.823 294 A HN 0.433 nan 8.150 nan 0.000 0.482 295 N N 0.706 119.393 118.700 -0.021 0.000 2.515 295 N HA 0.127 4.867 4.740 0.000 0.000 0.191 295 N C 0.221 175.723 175.510 -0.012 0.000 1.182 295 N CA 0.982 54.024 53.050 -0.012 0.000 0.879 295 N CB 0.226 38.709 38.487 -0.007 0.000 0.984 295 N HN 0.461 nan 8.380 nan 0.000 0.453 296 A N -1.096 121.714 122.820 -0.016 0.000 3.200 296 A HA 0.576 4.896 4.320 0.000 0.000 0.274 296 A C 0.812 178.386 177.584 -0.016 0.000 1.220 296 A CA 0.082 52.111 52.037 -0.014 0.000 0.904 296 A CB 0.028 19.020 19.000 -0.012 0.000 1.415 296 A HN 0.174 nan 8.150 nan 0.000 0.630 297 G N -0.833 107.958 108.800 -0.016 0.000 3.134 297 G HA2 0.365 4.326 3.960 0.000 0.000 0.195 297 G HA3 0.365 4.326 3.960 0.000 0.000 0.195 297 G C 0.686 175.575 174.900 -0.017 0.000 1.054 297 G CA 0.265 45.355 45.100 -0.016 0.000 0.828 297 G HN 1.959 nan 8.290 nan 0.000 0.462 298 I N 1.334 121.892 120.570 -0.021 0.000 2.519 298 I HA 0.934 5.104 4.170 0.000 0.000 0.287 298 I C 0.778 176.886 176.117 -0.015 0.000 1.047 298 I CA 0.780 62.068 61.300 -0.020 0.000 1.381 298 I CB -0.050 37.933 38.000 -0.028 0.000 1.417 298 I HN 1.231 nan 8.210 nan 0.000 0.540 299 Q N 2.609 122.402 119.800 -0.012 0.000 2.963 299 Q HA 0.737 5.077 4.340 0.000 0.000 0.196 299 Q C 1.423 177.418 176.000 -0.007 0.000 1.137 299 Q CA 1.318 57.116 55.803 -0.009 0.000 0.567 299 Q CB 0.060 28.793 28.738 -0.007 0.000 4.889 299 Q HN 2.031 nan 8.270 nan 0.000 0.337 300 V N -0.544 119.367 119.914 -0.005 0.000 3.149 300 V HA 0.177 4.297 4.120 0.000 0.000 0.217 300 V C 0.208 176.301 176.094 -0.002 0.000 1.152 300 V CA 0.830 63.129 62.300 -0.003 0.000 1.286 300 V CB 0.372 32.194 31.823 -0.001 0.000 1.179 300 V HN 0.902 nan 8.190 nan 0.000 0.509 301 N N 2.106 120.805 118.700 -0.002 0.000 2.920 301 N HA 0.198 4.939 4.740 0.000 0.000 0.310 301 N C -1.299 174.209 175.510 -0.002 0.000 1.384 301 N CA -0.144 52.905 53.050 -0.001 0.000 1.083 301 N CB -0.009 38.478 38.487 -0.000 0.000 1.389 301 N HN 0.694 nan 8.380 nan 0.000 0.521 302 D N -0.741 119.657 120.400 -0.004 0.000 2.467 302 D HA 0.456 5.096 4.640 0.000 0.000 0.245 302 D C 0.225 176.521 176.300 -0.006 0.000 1.038 302 D CA -0.625 53.372 54.000 -0.005 0.000 1.038 302 D CB 0.939 41.735 40.800 -0.006 0.000 1.278 302 D HN -0.097 nan 8.370 nan 0.000 0.564 303 L N -0.599 120.620 121.223 -0.006 0.000 2.635 303 L HA 0.832 5.172 4.340 0.000 0.000 0.250 303 L C 0.241 177.106 176.870 -0.009 0.000 1.117 303 L CA -1.115 53.721 54.840 -0.007 0.000 0.834 303 L CB 0.289 42.344 42.059 -0.006 0.000 1.544 303 L HN 0.728 nan 8.230 nan 0.000 0.511 304 I N 0.120 120.684 120.570 -0.010 0.000 2.606 304 I HA 0.286 4.456 4.170 0.000 0.000 0.275 304 I C 0.347 176.457 176.117 -0.012 0.000 1.220 304 I CA -0.493 60.800 61.300 -0.012 0.000 1.098 304 I CB 0.930 38.921 38.000 -0.015 0.000 1.321 304 I HN 0.688 nan 8.210 nan 0.000 0.468 305 I N 3.553 124.117 120.570 -0.010 0.000 2.163 305 I HA -0.114 4.056 4.170 0.000 0.000 0.243 305 I C 1.206 177.317 176.117 -0.011 0.000 1.085 305 I CA 1.656 62.950 61.300 -0.010 0.000 1.347 305 I CB -0.840 37.155 38.000 -0.009 0.000 1.044 305 I HN 0.699 nan 8.210 nan 0.000 0.408 306 S N 0.679 116.372 115.700 -0.012 0.000 2.659 306 S HA 0.590 5.060 4.470 0.000 0.000 0.312 306 S C -0.680 173.911 174.600 -0.015 0.000 1.114 306 S CA -0.764 57.428 58.200 -0.013 0.000 1.063 306 S CB 1.937 65.130 63.200 -0.012 0.000 0.996 306 S HN -0.092 nan 8.310 nan 0.000 0.478 307 V N 3.105 123.008 119.914 -0.017 0.000 2.407 307 V HA 0.435 4.555 4.120 0.000 0.000 0.278 307 V C 0.695 176.778 176.094 -0.018 0.000 1.037 307 V CA 0.074 62.362 62.300 -0.020 0.000 0.900 307 V CB 0.651 32.460 31.823 -0.023 0.000 0.983 307 V HN 1.187 nan 8.190 nan 0.000 0.459 308 D N 4.245 124.634 120.400 -0.018 0.000 3.068 308 D HA -0.246 4.394 4.640 0.000 0.000 0.218 308 D C 0.935 177.227 176.300 -0.014 0.000 1.145 308 D CA 1.124 55.115 54.000 -0.016 0.000 0.896 308 D CB -0.918 39.872 40.800 -0.016 0.000 1.105 308 D HN 1.113 nan 8.370 nan 0.000 0.423 309 N N -0.654 118.038 118.700 -0.013 0.000 2.735 309 N HA -0.278 4.462 4.740 0.000 0.000 0.248 309 N C -1.356 174.148 175.510 -0.011 0.000 1.083 309 N CA 1.319 54.362 53.050 -0.012 0.000 0.703 309 N CB -0.871 37.609 38.487 -0.010 0.000 1.005 309 N HN 0.441 nan 8.380 nan 0.000 0.550 310 K N 0.722 121.115 120.400 -0.012 0.000 2.637 310 K HA 0.393 4.713 4.320 0.000 0.000 0.248 310 K C -2.612 173.981 176.600 -0.012 0.000 0.971 310 K CA -1.288 54.992 56.287 -0.012 0.000 0.858 310 K CB 2.300 34.793 32.500 -0.012 0.000 1.170 310 K HN 0.130 nan 8.250 nan 0.000 0.443 311 P HA 0.102 nan 4.420 nan 0.000 0.270 311 P C -0.436 176.857 177.300 -0.012 0.000 1.242 311 P CA -0.219 62.874 63.100 -0.011 0.000 0.768 311 P CB 0.662 32.356 31.700 -0.009 0.000 0.820 312 A N 5.013 127.825 122.820 -0.013 0.000 3.264 312 A HA 0.240 4.560 4.320 0.000 0.000 0.299 312 A C 1.390 178.966 177.584 -0.013 0.000 1.272 312 A CA -0.596 51.432 52.037 -0.014 0.000 1.030 312 A CB -1.224 17.766 19.000 -0.016 0.000 1.102 312 A HN 0.715 nan 8.150 nan 0.000 0.615 313 I N -0.196 120.368 120.570 -0.011 0.000 4.746 313 I HA -0.504 3.666 4.170 0.000 0.000 0.052 313 I C 1.732 177.843 176.117 -0.010 0.000 0.630 313 I CA 2.423 63.717 61.300 -0.010 0.000 0.570 313 I CB -0.875 37.120 38.000 -0.009 0.000 0.551 313 I HN 0.627 nan 8.210 nan 0.000 0.161 314 S N 0.074 115.768 115.700 -0.010 0.000 2.298 314 S HA 0.660 5.130 4.470 0.000 0.000 0.245 314 S C 0.819 175.412 174.600 -0.011 0.000 1.230 314 S CA 0.102 58.296 58.200 -0.010 0.000 1.009 314 S CB 0.858 64.052 63.200 -0.010 0.000 1.019 314 S HN 0.837 nan 8.310 nan 0.000 0.459 315 A N -0.605 122.208 122.820 -0.012 0.000 1.988 315 A HA 0.438 4.758 4.320 0.000 0.000 0.198 315 A C 2.089 179.663 177.584 -0.016 0.000 1.507 315 A CA 0.020 52.049 52.037 -0.013 0.000 0.901 315 A CB -1.091 17.903 19.000 -0.009 0.000 1.007 315 A HN 0.652 nan 8.150 nan 0.000 0.502 316 L N 0.528 121.741 121.223 -0.017 0.000 2.137 316 L HA -0.271 4.069 4.340 0.000 0.000 0.213 316 L C 2.386 179.239 176.870 -0.027 0.000 1.085 316 L CA 2.033 56.859 54.840 -0.023 0.000 0.760 316 L CB -0.304 41.742 42.059 -0.022 0.000 0.893 316 L HN 0.564 nan 8.230 nan 0.000 0.434 317 E N -1.440 118.745 120.200 -0.024 0.000 2.107 317 E HA -0.150 4.200 4.350 0.000 0.000 0.191 317 E C 1.884 178.468 176.600 -0.026 0.000 0.982 317 E CA 1.548 57.932 56.400 -0.026 0.000 0.809 317 E CB -0.082 29.605 29.700 -0.022 0.000 0.756 317 E HN 0.445 nan 8.360 nan 0.000 0.459 318 T N 1.343 115.883 114.554 -0.023 0.000 2.951 318 T HA -0.073 4.277 4.350 0.000 0.000 0.268 318 T C 1.768 176.453 174.700 -0.025 0.000 1.073 318 T CA 0.692 62.779 62.100 -0.023 0.000 1.134 318 T CB -0.039 68.817 68.868 -0.020 0.000 0.884 318 T HN 0.149 nan 8.240 nan 0.000 0.479 319 M N 1.389 120.973 119.600 -0.027 0.000 2.067 319 M HA -0.138 4.342 4.480 0.000 0.000 0.260 319 M C 1.588 177.863 176.300 -0.041 0.000 1.069 319 M CA 1.812 57.094 55.300 -0.031 0.000 1.117 319 M CB -0.106 32.474 32.600 -0.035 0.000 1.334 319 M HN 0.034 nan 8.290 nan 0.000 0.407 320 D N -0.336 120.038 120.400 -0.045 0.000 2.117 320 D HA -0.171 4.469 4.640 0.000 0.000 0.198 320 D C 2.034 178.310 176.300 -0.040 0.000 0.982 320 D CA 1.249 55.219 54.000 -0.050 0.000 0.828 320 D CB -0.490 40.279 40.800 -0.053 0.000 0.967 320 D HN 0.403 nan 8.370 nan 0.000 0.464 321 Q N 0.717 120.497 119.800 -0.034 0.000 2.061 321 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 321 Q C 2.401 178.386 176.000 -0.025 0.000 0.984 321 Q CA 0.703 56.489 55.803 -0.028 0.000 0.846 321 Q CB -0.572 28.151 28.738 -0.025 0.000 0.902 321 Q HN 0.114 nan 8.270 nan 0.000 0.421 322 V N 0.242 120.141 119.914 -0.024 0.000 2.295 322 V HA -0.300 3.820 4.120 0.000 0.000 0.246 322 V C 2.101 178.189 176.094 -0.011 0.000 1.049 322 V CA 1.826 64.114 62.300 -0.019 0.000 1.024 322 V CB -1.079 30.731 31.823 -0.022 0.000 0.648 322 V HN 0.470 nan 8.190 nan 0.000 0.447 323 A N -0.410 122.399 122.820 -0.018 0.000 1.972 323 A HA -0.245 4.075 4.320 0.000 0.000 0.219 323 A C 2.098 179.674 177.584 -0.015 0.000 1.169 323 A CA 1.946 53.973 52.037 -0.017 0.000 0.635 323 A CB -0.482 18.485 19.000 -0.055 0.000 0.810 323 A HN 0.525 nan 8.150 nan 0.000 0.446 324 E N -0.465 119.722 120.200 -0.023 0.000 2.516 324 E HA 0.066 4.416 4.350 0.000 0.000 0.199 324 E C 0.017 176.609 176.600 -0.013 0.000 1.069 324 E CA 0.040 56.426 56.400 -0.022 0.000 0.876 324 E CB -0.353 29.330 29.700 -0.028 0.000 0.843 324 E HN 0.626 nan 8.360 nan 0.000 0.530 325 I N 1.846 122.411 120.570 -0.007 0.000 2.312 325 I HA 0.153 4.323 4.170 0.000 0.000 0.291 325 I C 0.496 176.617 176.117 0.007 0.000 1.031 325 I CA -0.676 60.622 61.300 -0.003 0.000 1.293 325 I CB 0.836 38.832 38.000 -0.006 0.000 1.403 325 I HN -0.094 nan 8.210 nan 0.000 0.484 326 R N 8.354 128.857 120.500 0.005 0.000 2.537 326 R HA 0.199 4.539 4.340 0.000 0.000 0.280 326 R C -2.369 173.941 176.300 0.017 0.000 1.058 326 R CA -0.838 55.269 56.100 0.012 0.000 1.057 326 R CB 0.428 30.731 30.300 0.006 0.000 0.973 326 R HN 0.241 nan 8.270 nan 0.000 0.438 327 P HA -0.008 nan 4.420 nan 0.000 0.267 327 P C 0.299 177.611 177.300 0.020 0.000 1.201 327 P CA 1.284 64.403 63.100 0.032 0.000 0.775 327 P CB 0.678 32.404 31.700 0.044 0.000 0.854 328 G N 1.129 109.939 108.800 0.017 0.000 2.417 328 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 328 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 328 G C 0.365 175.268 174.900 0.004 0.000 1.103 328 G CA 0.164 45.271 45.100 0.010 0.000 0.647 328 G HN 0.600 nan 8.290 nan 0.000 0.512 329 S N 1.647 117.349 115.700 0.003 0.000 2.506 329 S HA 0.393 4.863 4.470 0.000 0.000 0.291 329 S C 0.860 175.457 174.600 -0.005 0.000 1.230 329 S CA 0.122 58.322 58.200 -0.001 0.000 1.107 329 S CB 1.136 64.335 63.200 -0.002 0.000 0.942 329 S HN 0.896 nan 8.310 nan 0.000 0.502 330 V N 5.999 125.910 119.914 -0.006 0.000 2.599 330 V HA 0.145 4.265 4.120 0.000 0.000 0.300 330 V C 0.370 176.458 176.094 -0.011 0.000 1.034 330 V CA 0.258 62.553 62.300 -0.009 0.000 1.115 330 V CB -0.103 31.716 31.823 -0.007 0.000 0.934 330 V HN 0.766 nan 8.190 nan 0.000 0.485 331 I N 6.858 127.419 120.570 -0.015 0.000 2.582 331 I HA 0.512 4.682 4.170 0.000 0.000 0.292 331 I C -2.521 173.585 176.117 -0.018 0.000 1.066 331 I CA -2.539 58.751 61.300 -0.017 0.000 1.053 331 I CB 3.324 41.312 38.000 -0.020 0.000 1.241 331 I HN 0.480 nan 8.210 nan 0.000 0.421 332 P HA 0.140 nan 4.420 nan 0.000 0.286 332 P C -0.159 177.131 177.300 -0.018 0.000 1.321 332 P CA -0.092 62.999 63.100 -0.016 0.000 0.790 332 P CB 1.157 32.849 31.700 -0.013 0.000 0.897 345 Q N 0.618 120.409 119.800 -0.014 0.000 2.269 345 Q HA 0.787 5.127 4.340 0.000 0.000 0.263 345 Q C -1.254 174.735 176.000 -0.017 0.000 0.983 345 Q CA -0.079 55.715 55.803 -0.015 0.000 0.777 345 Q CB 1.659 30.390 28.738 -0.012 0.000 1.273 345 Q HN 2.292 nan 8.270 nan 0.000 0.440 346 V N 1.652 121.553 119.914 -0.022 0.000 2.769 346 V HA 0.866 4.986 4.120 0.000 0.000 0.312 346 V C 0.550 176.630 176.094 -0.025 0.000 1.061 346 V CA -0.262 62.022 62.300 -0.027 0.000 0.931 346 V CB 2.133 33.932 31.823 -0.040 0.000 1.010 346 V HN 1.046 nan 8.190 nan 0.000 0.433 347 T N 1.358 115.899 114.554 -0.022 0.000 2.867 347 T HA 0.748 5.098 4.350 0.000 0.000 0.282 347 T C -0.418 174.271 174.700 -0.019 0.000 1.000 347 T CA -0.535 61.556 62.100 -0.015 0.000 1.042 347 T CB 1.245 70.109 68.868 -0.007 0.000 0.973 347 T HN 0.214 nan 8.240 nan 0.000 0.465 348 I N 2.383 122.946 120.570 -0.012 0.000 2.696 348 I HA 0.261 4.431 4.170 0.000 0.000 0.284 348 I C 0.771 176.902 176.117 0.024 0.000 1.129 348 I CA 0.340 61.636 61.300 -0.005 0.000 1.410 348 I CB 0.746 38.749 38.000 0.004 0.000 1.399 348 I HN 0.722 nan 8.210 nan 0.000 0.579 349 Q N 2.687 122.520 119.800 0.055 0.000 2.495 349 Q HA 0.498 4.838 4.340 0.000 0.000 0.283 349 Q C -0.893 175.213 176.000 0.176 0.000 1.097 349 Q CA -0.977 54.893 55.803 0.112 0.000 0.836 349 Q CB 1.617 30.447 28.738 0.153 0.000 1.426 349 Q HN 0.514 nan 8.270 nan 0.000 0.459 350 E N 0.565 120.863 120.200 0.163 0.000 2.249 350 E HA 0.093 4.443 4.350 0.000 0.000 0.280 350 E C -1.345 175.367 176.600 0.186 0.000 1.016 350 E CA -0.507 55.988 56.400 0.159 0.000 0.830 350 E CB 0.714 30.465 29.700 0.085 0.000 1.081 350 E HN 0.486 nan 8.360 nan 0.000 0.395 351 Y N 6.481 126.820 120.300 0.065 0.000 2.805 351 Y HA 0.003 4.553 4.550 0.000 0.000 0.331 351 Y C -1.885 173.897 175.900 -0.196 0.000 1.241 351 Y CA -1.611 56.428 58.100 -0.103 0.000 1.546 351 Y CB 0.265 38.700 38.460 -0.041 0.000 1.248 351 Y HN 0.382 nan 8.280 nan 0.000 0.559 352 P HA 0.132 nan 4.420 nan 0.000 0.268 352 P C -0.589 176.335 177.300 -0.625 0.000 1.205 352 P CA -0.044 62.651 63.100 -0.675 0.000 0.771 352 P CB 0.772 32.056 31.700 -0.693 0.000 0.858 353 A N 0.000 122.632 122.820 -0.314 0.000 2.254 353 A HA 0.000 4.320 4.320 0.000 0.000 0.244 353 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 353 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486