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 3m44_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXXXTLR FADAIIAGRS DATA SEQUENCE IYLADNPAAA AAGIIESI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.316 176.300 0.026 0.000 0.893 5 R CA 0.000 56.130 56.100 0.051 0.000 0.921 5 R CB 0.000 30.343 30.300 0.071 0.000 0.687 6 V N 1.544 121.465 119.914 0.011 0.000 2.490 6 V HA -0.198 3.931 4.120 0.016 0.000 0.250 6 V C 1.394 177.474 176.094 -0.023 0.000 1.061 6 V CA 2.799 65.096 62.300 -0.005 0.000 1.064 6 V CB -0.033 31.787 31.823 -0.004 0.000 0.670 6 V HN 0.801 nan 8.190 nan 0.000 0.461 7 D N 0.363 120.751 120.400 -0.021 0.000 2.349 7 D HA 0.012 4.662 4.640 0.016 0.000 0.224 7 D C 0.659 176.917 176.300 -0.071 0.000 1.029 7 D CA 0.933 54.910 54.000 -0.039 0.000 0.879 7 D CB -0.429 40.356 40.800 -0.026 0.000 0.906 7 D HN 0.507 nan 8.370 nan 0.000 0.528 8 V N -1.795 118.070 119.914 -0.082 0.000 2.994 8 V HA 0.551 4.680 4.120 0.016 0.000 0.318 8 V C 0.658 176.580 176.094 -0.287 0.000 1.085 8 V CA -1.491 60.695 62.300 -0.190 0.000 0.998 8 V CB 1.568 33.314 31.823 -0.128 0.000 1.063 8 V HN 0.121 nan 8.190 nan 0.000 0.447 9 M N 0.919 120.220 119.600 -0.499 0.000 2.252 9 M HA 0.336 4.825 4.480 0.016 0.000 0.329 9 M C -0.128 175.965 176.300 -0.345 0.000 1.101 9 M CA 0.432 55.486 55.300 -0.410 0.000 1.117 9 M CB 0.070 32.428 32.600 -0.403 0.000 1.563 9 M HN 0.809 nan 8.290 nan 0.000 0.445 10 D N 2.984 123.304 120.400 -0.132 0.000 2.317 10 D HA 0.340 4.990 4.640 0.016 0.000 0.234 10 D C -1.386 174.931 176.300 0.028 0.000 1.112 10 D CA -0.307 53.683 54.000 -0.016 0.000 0.840 10 D CB 1.492 42.294 40.800 0.003 0.000 1.078 10 D HN 0.522 nan 8.370 nan 0.000 0.486 11 V N 6.005 125.992 119.914 0.122 0.000 2.370 11 V HA 0.174 4.304 4.120 0.016 0.000 0.279 11 V C 0.815 176.979 176.094 0.118 0.000 1.029 11 V CA -0.681 61.707 62.300 0.146 0.000 0.870 11 V CB 1.379 33.357 31.823 0.257 0.000 0.984 11 V HN 0.616 nan 8.190 nan 0.000 0.451 12 M N 5.865 125.519 119.600 0.090 0.000 2.284 12 M HA 0.101 4.590 4.480 0.016 0.000 0.351 12 M C 0.945 177.299 176.300 0.089 0.000 1.443 12 M CA 0.617 55.965 55.300 0.080 0.000 1.031 12 M CB -0.248 32.394 32.600 0.070 0.000 1.893 12 M HN 0.832 nan 8.290 nan 0.000 0.456 13 N N 3.557 122.306 118.700 0.081 0.000 2.713 13 N HA -0.242 4.507 4.740 0.016 0.000 0.251 13 N C -0.476 175.074 175.510 0.068 0.000 1.117 13 N CA 1.496 54.590 53.050 0.074 0.000 0.770 13 N CB -1.071 37.467 38.487 0.085 0.000 1.137 13 N HN 0.909 nan 8.380 nan 0.000 0.566 14 R N -2.513 118.038 120.500 0.086 0.000 3.758 14 R HA -0.214 4.135 4.340 0.016 0.000 0.299 14 R C -0.435 175.907 176.300 0.069 0.000 1.182 14 R CA 1.034 57.186 56.100 0.087 0.000 0.809 14 R CB -1.612 28.724 30.300 0.059 0.000 1.249 14 R HN 0.288 nan 8.270 nan 0.000 0.497 15 L N 0.952 122.219 121.223 0.074 0.000 2.406 15 L HA 0.513 4.863 4.340 0.016 0.000 0.270 15 L C -0.433 176.477 176.870 0.067 0.000 0.982 15 L CA -0.600 54.274 54.840 0.057 0.000 0.843 15 L CB 1.503 43.588 42.059 0.044 0.000 1.225 15 L HN 0.085 nan 8.230 nan 0.000 0.412 16 I N 5.062 125.667 120.570 0.057 0.000 2.353 16 I HA 0.283 4.462 4.170 0.016 0.000 0.293 16 I C -0.510 175.634 176.117 0.045 0.000 0.992 16 I CA -0.854 60.477 61.300 0.051 0.000 1.268 16 I CB 1.707 39.727 38.000 0.033 0.000 1.387 16 I HN 0.480 nan 8.210 nan 0.000 0.478 17 L N 7.128 128.384 121.223 0.055 0.000 2.281 17 L HA 0.480 4.830 4.340 0.016 0.000 0.285 17 L C 0.282 177.191 176.870 0.065 0.000 1.074 17 L CA 0.043 54.927 54.840 0.074 0.000 0.817 17 L CB 0.864 42.978 42.059 0.092 0.000 1.168 17 L HN 0.681 nan 8.230 nan 0.000 0.434 18 A N 6.265 129.140 122.820 0.092 0.000 2.415 18 A HA 0.419 4.749 4.320 0.016 0.000 0.309 18 A C 0.058 177.718 177.584 0.126 0.000 1.356 18 A CA -0.479 51.608 52.037 0.084 0.000 0.998 18 A CB -0.403 18.657 19.000 0.100 0.000 1.145 18 A HN 0.758 nan 8.150 nan 0.000 0.545 19 M N 3.097 122.704 119.600 0.012 0.000 2.664 19 M HA 0.248 4.737 4.480 0.016 0.000 0.332 19 M C -0.585 175.601 176.300 -0.190 0.000 1.354 19 M CA -0.750 54.506 55.300 -0.074 0.000 1.399 19 M CB -0.430 32.166 32.600 -0.006 0.000 1.224 19 M HN 0.515 nan 8.290 nan 0.000 0.479 20 D N 3.014 123.197 120.400 -0.362 0.000 2.349 20 D HA 0.160 4.810 4.640 0.016 0.000 0.214 20 D C 0.197 176.297 176.300 -0.334 0.000 1.063 20 D CA 0.248 54.093 54.000 -0.259 0.000 0.847 20 D CB 0.151 40.916 40.800 -0.057 0.000 0.933 20 D HN 0.481 nan 8.370 nan 0.000 0.513 21 L N 0.449 121.374 121.223 -0.497 0.000 2.467 21 L HA 0.162 4.512 4.340 0.016 0.000 0.270 21 L C 1.685 178.489 176.870 -0.111 0.000 1.205 21 L CA 0.087 54.758 54.840 -0.281 0.000 0.828 21 L CB 0.736 42.644 42.059 -0.253 0.000 1.101 21 L HN -0.222 nan 8.230 nan 0.000 0.479 22 M N 1.223 120.792 119.600 -0.052 0.000 2.382 22 M HA 0.090 4.579 4.480 0.016 0.000 0.247 22 M C -0.051 176.255 176.300 0.011 0.000 1.104 22 M CA 0.035 55.327 55.300 -0.013 0.000 1.030 22 M CB 0.016 32.613 32.600 -0.005 0.000 1.424 22 M HN 0.699 nan 8.290 nan 0.000 0.486 23 N N -0.014 118.695 118.700 0.015 0.000 2.399 23 N HA 0.257 5.007 4.740 0.016 0.000 0.295 23 N C 0.463 176.006 175.510 0.054 0.000 1.048 23 N CA -0.766 52.303 53.050 0.031 0.000 0.886 23 N CB 1.265 39.767 38.487 0.025 0.000 1.185 23 N HN 0.002 nan 8.380 nan 0.000 0.487 24 R N 1.716 122.255 120.500 0.066 0.000 2.091 24 R HA -0.191 4.158 4.340 0.016 0.000 0.238 24 R C 0.234 176.580 176.300 0.077 0.000 1.136 24 R CA 1.834 57.992 56.100 0.096 0.000 0.959 24 R CB -0.296 30.054 30.300 0.083 0.000 0.856 24 R HN 0.702 nan 8.270 nan 0.000 0.437 25 D N 0.807 121.237 120.400 0.049 0.000 2.092 25 D HA -0.166 4.484 4.640 0.016 0.000 0.193 25 D C 1.507 177.833 176.300 0.042 0.000 0.994 25 D CA 1.491 55.514 54.000 0.037 0.000 0.828 25 D CB -0.447 40.370 40.800 0.028 0.000 0.963 25 D HN 0.314 nan 8.370 nan 0.000 0.450 26 D N 0.590 121.016 120.400 0.043 0.000 2.117 26 D HA -0.081 4.568 4.640 0.016 0.000 0.197 26 D C 2.048 178.381 176.300 0.055 0.000 0.987 26 D CA 1.287 55.313 54.000 0.043 0.000 0.829 26 D CB -0.413 40.408 40.800 0.035 0.000 0.961 26 D HN 0.146 nan 8.370 nan 0.000 0.460 27 A N 0.821 123.690 122.820 0.082 0.000 1.877 27 A HA -0.133 4.196 4.320 0.016 0.000 0.216 27 A C 2.400 180.073 177.584 0.149 0.000 1.186 27 A CA 1.001 53.136 52.037 0.163 0.000 0.620 27 A CB -0.845 18.327 19.000 0.288 0.000 0.822 27 A HN 0.202 nan 8.150 nan 0.000 0.443 28 L N -1.245 120.018 121.223 0.067 0.000 2.046 28 L HA -0.177 4.172 4.340 0.016 0.000 0.208 28 L C 2.809 179.701 176.870 0.036 0.000 1.077 28 L CA 1.727 56.562 54.840 -0.009 0.000 0.747 28 L CB -0.473 41.576 42.059 -0.017 0.000 0.896 28 L HN 0.480 nan 8.230 nan 0.000 0.432 29 R N -0.006 120.509 120.500 0.025 0.000 2.083 29 R HA -0.154 4.195 4.340 0.016 0.000 0.237 29 R C 2.187 178.465 176.300 -0.038 0.000 1.137 29 R CA 1.676 57.781 56.100 0.008 0.000 0.951 29 R CB -0.178 30.135 30.300 0.021 0.000 0.851 29 R HN 0.137 nan 8.270 nan 0.000 0.434 30 V N 0.226 120.129 119.914 -0.018 0.000 2.307 30 V HA -0.206 3.923 4.120 0.016 0.000 0.245 30 V C 2.205 178.228 176.094 -0.118 0.000 1.045 30 V CA 2.294 64.585 62.300 -0.016 0.000 1.024 30 V CB -0.565 31.298 31.823 0.067 0.000 0.651 30 V HN 0.477 nan 8.190 nan 0.000 0.449 31 T N 0.477 114.905 114.554 -0.210 0.000 2.746 31 T HA -0.114 4.245 4.350 0.016 0.000 0.267 31 T C 1.941 176.063 174.700 -0.965 0.000 1.039 31 T CA 1.555 63.392 62.100 -0.439 0.000 1.142 31 T CB -0.693 67.987 68.868 -0.312 0.000 0.866 31 T HN 0.611 nan 8.240 nan 0.000 0.444 32 G N 1.365 109.394 108.800 -1.284 0.000 2.418 32 G HA2 -0.198 3.771 3.960 0.016 0.000 0.217 32 G HA3 -0.198 3.771 3.960 0.016 0.000 0.217 32 G C 1.412 176.093 174.900 -0.366 0.000 1.158 32 G CA 0.579 45.114 45.100 -0.941 0.000 0.771 32 G HN 0.526 nan 8.290 nan 0.000 0.545 33 E N -0.115 119.946 120.200 -0.231 0.000 2.265 33 E HA -0.055 4.305 4.350 0.016 0.000 0.196 33 E C 2.302 178.859 176.600 -0.072 0.000 0.996 33 E CA 1.107 57.445 56.400 -0.104 0.000 0.832 33 E CB 0.033 29.709 29.700 -0.041 0.000 0.756 33 E HN 0.537 nan 8.360 nan 0.000 0.491 34 V N -1.700 118.155 119.914 -0.099 0.000 3.427 34 V HA 0.263 4.392 4.120 0.016 0.000 0.305 34 V C 1.650 177.711 176.094 -0.055 0.000 1.412 34 V CA -0.177 62.138 62.300 0.024 0.000 1.086 34 V CB 0.453 32.326 31.823 0.083 0.000 0.964 34 V HN -0.053 nan 8.190 nan 0.000 0.439 35 R N 2.054 122.454 120.500 -0.168 0.000 2.193 35 R HA -0.080 4.269 4.340 0.016 0.000 0.229 35 R C 1.922 178.144 176.300 -0.129 0.000 1.110 35 R CA 1.957 57.977 56.100 -0.132 0.000 0.988 35 R CB -0.635 29.589 30.300 -0.127 0.000 0.871 35 R HN 0.746 nan 8.270 nan 0.000 0.458 36 E N -1.430 118.607 120.200 -0.272 0.000 2.274 36 E HA -0.174 4.185 4.350 0.016 0.000 0.194 36 E C 0.537 176.909 176.600 -0.380 0.000 0.996 36 E CA 0.923 57.084 56.400 -0.398 0.000 0.840 36 E CB 0.083 29.391 29.700 -0.653 0.000 0.772 36 E HN 0.453 nan 8.360 nan 0.000 0.491 37 Y N -0.666 119.629 120.300 -0.008 0.000 2.558 37 Y HA 0.346 4.905 4.550 0.016 0.000 0.273 37 Y C 0.718 176.623 175.900 0.008 0.000 1.100 37 Y CA -0.056 58.044 58.100 -0.000 0.000 1.276 37 Y CB 0.818 39.276 38.460 -0.005 0.000 1.196 37 Y HN -0.129 nan 8.280 nan 0.000 0.527 38 I N 1.279 121.935 120.570 0.142 0.000 2.509 38 I HA 0.184 4.364 4.170 0.016 0.000 0.293 38 I C -0.271 175.886 176.117 0.068 0.000 1.020 38 I CA -0.479 60.882 61.300 0.102 0.000 1.088 38 I CB 2.008 40.066 38.000 0.095 0.000 1.267 38 I HN 0.040 nan 8.210 nan 0.000 0.430 39 D N 2.046 122.489 120.400 0.073 0.000 2.469 39 D HA 0.067 4.716 4.640 0.016 0.000 0.213 39 D C -0.069 176.279 176.300 0.080 0.000 1.135 39 D CA 0.073 54.116 54.000 0.072 0.000 0.834 39 D CB 0.655 41.491 40.800 0.060 0.000 1.009 39 D HN 0.283 nan 8.370 nan 0.000 0.507 40 T N 0.471 115.072 114.554 0.078 0.000 2.840 40 T HA 0.510 4.870 4.350 0.016 0.000 0.287 40 T C -0.761 173.973 174.700 0.057 0.000 0.991 40 T CA -0.547 61.593 62.100 0.066 0.000 0.964 40 T CB 2.264 71.172 68.868 0.068 0.000 0.954 40 T HN -0.136 nan 8.240 nan 0.000 0.438 41 V N 3.613 123.555 119.914 0.046 0.000 2.540 41 V HA 0.523 4.652 4.120 0.016 0.000 0.302 41 V C -0.008 176.046 176.094 -0.067 0.000 1.035 41 V CA -1.000 61.316 62.300 0.026 0.000 0.873 41 V CB 1.987 33.874 31.823 0.107 0.000 0.992 41 V HN 0.717 nan 8.190 nan 0.000 0.428 42 K N 4.828 125.178 120.400 -0.084 0.000 2.240 42 K HA 0.680 5.009 4.320 0.016 0.000 0.271 42 K C -0.939 175.564 176.600 -0.162 0.000 1.018 42 K CA -0.538 55.661 56.287 -0.145 0.000 0.874 42 K CB 1.080 33.501 32.500 -0.131 0.000 1.098 42 K HN 0.701 nan 8.250 nan 0.000 0.458 43 I N 0.592 121.029 120.570 -0.221 0.000 2.603 43 I HA 0.724 4.903 4.170 0.016 0.000 0.300 43 I C -0.059 175.982 176.117 -0.126 0.000 1.017 43 I CA -0.471 60.706 61.300 -0.205 0.000 1.098 43 I CB 2.113 39.931 38.000 -0.304 0.000 1.279 43 I HN 0.556 nan 8.210 nan 0.000 0.437 44 G N 2.502 111.282 108.800 -0.034 0.000 3.108 44 G HA2 0.376 4.346 3.960 0.016 0.000 0.268 44 G HA3 0.376 4.346 3.960 0.016 0.000 0.268 44 G C -0.252 174.702 174.900 0.091 0.000 1.361 44 G CA -0.629 44.497 45.100 0.043 0.000 1.047 44 G HN 0.717 nan 8.290 nan 0.000 0.540 45 Y N 0.388 120.722 120.300 0.057 0.000 2.224 45 Y HA -0.074 4.485 4.550 0.016 0.000 0.289 45 Y C 0.076 175.932 175.900 -0.073 0.000 1.146 45 Y CA 1.349 59.375 58.100 -0.122 0.000 1.182 45 Y CB -0.535 37.799 38.460 -0.210 0.000 0.983 45 Y HN 0.324 nan 8.280 nan 0.000 0.524 46 P HA -0.226 nan 4.420 nan 0.000 0.215 46 P C 1.603 178.923 177.300 0.033 0.000 1.157 46 P CA 1.297 64.427 63.100 0.049 0.000 0.874 46 P CB -0.019 31.697 31.700 0.026 0.000 0.790 47 L N -0.015 121.223 121.223 0.026 0.000 2.044 47 L HA -0.091 4.259 4.340 0.016 0.000 0.205 47 L C 2.214 179.110 176.870 0.043 0.000 1.075 47 L CA 1.649 56.502 54.840 0.020 0.000 0.747 47 L CB -1.338 40.714 42.059 -0.012 0.000 0.903 47 L HN -0.112 nan 8.230 nan 0.000 0.435 48 V N -2.732 117.223 119.914 0.069 0.000 2.548 48 V HA -0.172 3.957 4.120 0.016 0.000 0.249 48 V C 2.307 178.435 176.094 0.056 0.000 1.055 48 V CA 1.650 64.000 62.300 0.084 0.000 1.065 48 V CB -0.936 30.976 31.823 0.149 0.000 0.681 48 V HN 0.429 nan 8.190 nan 0.000 0.462 49 L N 0.595 121.845 121.223 0.044 0.000 2.156 49 L HA -0.046 4.303 4.340 0.016 0.000 0.208 49 L C 2.786 179.654 176.870 -0.004 0.000 1.095 49 L CA 1.596 56.430 54.840 -0.009 0.000 0.770 49 L CB -0.630 41.395 42.059 -0.057 0.000 0.914 49 L HN 0.329 nan 8.230 nan 0.000 0.439 50 S N -0.724 114.982 115.700 0.011 0.000 2.395 50 S HA -0.064 4.415 4.470 0.016 0.000 0.225 50 S C 1.628 176.239 174.600 0.019 0.000 1.027 50 S CA 0.959 59.165 58.200 0.010 0.000 0.965 50 S CB 0.069 63.277 63.200 0.014 0.000 0.812 50 S HN 0.401 nan 8.310 nan 0.000 0.482 51 E N -0.143 120.076 120.200 0.032 0.000 2.514 51 E HA 0.337 4.696 4.350 0.016 0.000 0.215 51 E C 0.765 177.391 176.600 0.043 0.000 0.946 51 E CA 0.305 56.730 56.400 0.041 0.000 1.038 51 E CB 0.999 30.736 29.700 0.061 0.000 1.069 51 E HN 0.399 nan 8.360 nan 0.000 0.503 52 G N 1.730 110.554 108.800 0.041 0.000 2.650 52 G HA2 -0.186 3.783 3.960 0.016 0.000 0.686 52 G HA3 -0.186 3.783 3.960 0.016 0.000 0.686 52 G C 0.502 175.439 174.900 0.061 0.000 1.205 52 G CA -0.249 44.877 45.100 0.042 0.000 0.781 52 G HN -0.086 nan 8.290 nan 0.000 0.648 53 M N 0.478 120.117 119.600 0.065 0.000 2.460 53 M HA -0.026 4.464 4.480 0.016 0.000 0.263 53 M C 1.820 178.166 176.300 0.076 0.000 1.071 53 M CA 1.417 56.770 55.300 0.088 0.000 1.096 53 M CB -0.842 31.816 32.600 0.096 0.000 1.408 53 M HN 0.617 nan 8.290 nan 0.000 0.463 54 D N 0.584 121.022 120.400 0.063 0.000 2.265 54 D HA -0.115 4.534 4.640 0.016 0.000 0.208 54 D C 1.852 178.199 176.300 0.079 0.000 0.977 54 D CA 0.677 54.712 54.000 0.059 0.000 0.871 54 D CB -0.265 40.561 40.800 0.044 0.000 0.925 54 D HN 0.396 nan 8.370 nan 0.000 0.485 55 I N 0.260 120.890 120.570 0.099 0.000 2.567 55 I HA -0.212 3.967 4.170 0.016 0.000 0.257 55 I C 1.889 178.125 176.117 0.198 0.000 1.184 55 I CA 0.611 62.011 61.300 0.167 0.000 1.451 55 I CB 0.149 38.255 38.000 0.176 0.000 1.089 55 I HN -0.053 nan 8.210 nan 0.000 0.441 56 I N 0.662 121.285 120.570 0.089 0.000 2.142 56 I HA -0.284 3.895 4.170 0.016 0.000 0.240 56 I C 2.700 178.879 176.117 0.104 0.000 1.078 56 I CA 1.406 62.736 61.300 0.050 0.000 1.343 56 I CB -0.546 37.463 38.000 0.016 0.000 1.046 56 I HN 0.236 nan 8.210 nan 0.000 0.405 57 A N 0.068 122.937 122.820 0.081 0.000 1.972 57 A HA -0.263 4.066 4.320 0.016 0.000 0.219 57 A C 2.283 179.895 177.584 0.047 0.000 1.169 57 A CA 1.886 53.957 52.037 0.057 0.000 0.635 57 A CB -0.627 18.396 19.000 0.038 0.000 0.810 57 A HN 0.521 nan 8.150 nan 0.000 0.446 58 E N -1.219 119.023 120.200 0.071 0.000 2.077 58 E HA -0.182 4.178 4.350 0.016 0.000 0.193 58 E C 1.601 178.142 176.600 -0.098 0.000 0.989 58 E CA 1.194 57.589 56.400 -0.009 0.000 0.800 58 E CB -0.234 29.475 29.700 0.015 0.000 0.746 58 E HN 0.567 nan 8.360 nan 0.000 0.452 59 F N 1.055 120.929 119.950 -0.127 0.000 2.134 59 F HA -0.096 4.440 4.527 0.016 0.000 0.299 59 F C 2.538 178.271 175.800 -0.113 0.000 1.097 59 F CA 1.380 59.315 58.000 -0.108 0.000 1.264 59 F CB -0.204 38.861 39.000 0.109 0.000 1.001 59 F HN -0.045 nan 8.300 nan 0.000 0.479 60 R N 0.097 120.681 120.500 0.139 0.000 2.075 60 R HA -0.132 4.218 4.340 0.016 0.000 0.232 60 R C 2.099 178.392 176.300 -0.012 0.000 1.126 60 R CA 1.422 57.569 56.100 0.078 0.000 0.963 60 R CB -0.357 29.984 30.300 0.067 0.000 0.858 60 R HN 0.252 nan 8.270 nan 0.000 0.435 61 K N 0.147 120.507 120.400 -0.068 0.000 2.103 61 K HA -0.051 4.278 4.320 0.016 0.000 0.204 61 K C 2.174 178.665 176.600 -0.181 0.000 1.052 61 K CA 1.018 57.246 56.287 -0.098 0.000 0.945 61 K CB 0.057 32.506 32.500 -0.085 0.000 0.722 61 K HN 0.110 nan 8.250 nan 0.000 0.443 62 R N -0.591 119.676 120.500 -0.388 0.000 2.127 62 R HA 0.035 4.385 4.340 0.016 0.000 0.217 62 R C 1.426 177.459 176.300 -0.445 0.000 1.074 62 R CA 1.053 56.803 56.100 -0.584 0.000 0.991 62 R CB 0.160 29.811 30.300 -1.082 0.000 0.895 62 R HN 0.216 nan 8.270 nan 0.000 0.450 63 F N -1.482 118.446 119.950 -0.037 0.000 2.746 63 F HA 0.323 4.859 4.527 0.015 0.000 0.313 63 F C 1.285 177.087 175.800 0.005 0.000 1.095 63 F CA -0.053 57.933 58.000 -0.023 0.000 1.224 63 F CB 0.901 39.888 39.000 -0.022 0.000 1.060 63 F HN 0.070 nan 8.300 nan 0.000 0.584 64 G N 1.880 110.756 108.800 0.125 0.000 2.225 64 G HA2 -0.342 3.628 3.960 0.016 0.000 0.267 64 G HA3 -0.342 3.628 3.960 0.016 0.000 0.267 64 G C 0.254 175.224 174.900 0.116 0.000 1.024 64 G CA 0.171 45.325 45.100 0.091 0.000 0.784 64 G HN 0.556 nan 8.290 nan 0.000 0.507 65 C N -1.315 118.091 119.300 0.177 0.000 2.382 65 C HA 0.865 5.334 4.460 0.016 0.000 0.363 65 C C 1.092 176.152 174.990 0.116 0.000 1.213 65 C CA -1.650 57.464 59.018 0.161 0.000 2.363 65 C CB 1.182 29.061 27.740 0.233 0.000 2.397 65 C HN 0.743 nan 8.230 nan 0.000 0.573 66 R N 1.544 122.092 120.500 0.081 0.000 2.490 66 R HA 0.491 4.841 4.340 0.016 0.000 0.280 66 R C -0.789 175.535 176.300 0.039 0.000 1.077 66 R CA -0.278 55.851 56.100 0.049 0.000 1.065 66 R CB 0.309 30.628 30.300 0.033 0.000 1.003 66 R HN 0.777 nan 8.270 nan 0.000 0.470 67 I N 6.325 126.899 120.570 0.007 0.000 2.406 67 I HA 0.301 4.481 4.170 0.016 0.000 0.290 67 I C -0.047 176.013 176.117 -0.095 0.000 0.999 67 I CA -0.772 60.498 61.300 -0.051 0.000 1.124 67 I CB 1.723 39.684 38.000 -0.065 0.000 1.289 67 I HN 0.628 nan 8.210 nan 0.000 0.441 68 I N 5.273 125.747 120.570 -0.160 0.000 2.339 68 I HA 0.387 4.566 4.170 0.016 0.000 0.290 68 I C 0.528 176.442 176.117 -0.339 0.000 0.994 68 I CA -0.617 60.541 61.300 -0.237 0.000 1.191 68 I CB 1.766 39.572 38.000 -0.324 0.000 1.343 68 I HN 0.604 nan 8.210 nan 0.000 0.458 69 A N 4.621 127.163 122.820 -0.464 0.000 2.343 69 A HA 0.179 4.508 4.320 0.016 0.000 0.305 69 A C -0.050 177.078 177.584 -0.760 0.000 1.308 69 A CA -0.316 51.193 52.037 -0.880 0.000 0.949 69 A CB -0.056 18.065 19.000 -1.466 0.000 1.148 69 A HN 0.676 nan 8.150 nan 0.000 0.545 70 D N 3.055 123.172 120.400 -0.472 0.000 2.558 70 D HA 0.197 4.846 4.640 0.016 0.000 0.221 70 D C 0.083 176.352 176.300 -0.053 0.000 1.143 70 D CA 0.004 53.866 54.000 -0.231 0.000 1.010 70 D CB -0.587 40.123 40.800 -0.150 0.000 1.068 70 D HN 0.568 nan 8.370 nan 0.000 0.511 71 F N 1.107 120.839 119.950 -0.362 0.000 2.695 71 F HA 0.133 4.670 4.527 0.016 0.000 0.303 71 F C 1.165 176.910 175.800 -0.092 0.000 1.091 71 F CA -0.711 56.987 58.000 -0.503 0.000 1.300 71 F CB 0.335 39.016 39.000 -0.531 0.000 1.071 71 F HN 0.001 nan 8.300 nan 0.000 0.578 72 K N 1.712 122.160 120.400 0.080 0.000 3.311 72 K HA -0.180 4.149 4.320 0.016 0.000 0.270 72 K C -0.426 176.305 176.600 0.219 0.000 0.927 72 K CA -0.209 56.101 56.287 0.037 0.000 0.706 72 K CB -1.572 30.945 32.500 0.029 0.000 1.418 72 K HN 0.016 nan 8.250 nan 0.000 0.459 73 V N 0.447 120.469 119.914 0.180 0.000 2.540 73 V HA 0.120 4.250 4.120 0.016 0.000 0.297 73 V C 1.095 177.320 176.094 0.218 0.000 1.024 73 V CA 1.152 63.571 62.300 0.197 0.000 1.105 73 V CB 1.140 33.045 31.823 0.137 0.000 0.938 73 V HN 0.561 nan 8.190 nan 0.000 0.482 74 A N 3.659 126.591 122.820 0.188 0.000 3.165 74 A HA 0.405 4.735 4.320 0.016 0.000 0.212 74 A C -0.221 177.417 177.584 0.090 0.000 0.935 74 A CA -0.415 51.719 52.037 0.162 0.000 1.100 74 A CB 0.022 19.118 19.000 0.159 0.000 1.260 74 A HN 0.726 nan 8.150 nan 0.000 0.532 75 D N 0.038 120.485 120.400 0.079 0.000 2.650 75 D HA 0.531 5.180 4.640 0.016 0.000 0.255 75 D C 0.493 176.819 176.300 0.044 0.000 1.135 75 D CA -0.356 53.673 54.000 0.048 0.000 1.099 75 D CB 1.554 42.377 40.800 0.038 0.000 1.273 75 D HN 0.470 nan 8.370 nan 0.000 0.628 76 I N -1.849 118.738 120.570 0.029 0.000 3.004 76 I HA 0.211 4.391 4.170 0.016 0.000 0.287 76 I C -1.807 174.327 176.117 0.028 0.000 1.144 76 I CA -1.343 59.972 61.300 0.025 0.000 1.353 76 I CB 0.346 38.356 38.000 0.016 0.000 1.417 76 I HN 0.109 nan 8.210 nan 0.000 0.602 77 P HA -0.222 nan 4.420 nan 0.000 0.215 77 P C 1.409 178.725 177.300 0.027 0.000 1.157 77 P CA 1.727 64.844 63.100 0.029 0.000 0.874 77 P CB 0.064 31.779 31.700 0.024 0.000 0.790 78 E N -1.247 118.966 120.200 0.021 0.000 2.110 78 E HA -0.142 4.217 4.350 0.016 0.000 0.193 78 E C 1.526 178.137 176.600 0.020 0.000 0.988 78 E CA 1.539 57.951 56.400 0.019 0.000 0.804 78 E CB -0.390 29.319 29.700 0.014 0.000 0.745 78 E HN 0.120 nan 8.360 nan 0.000 0.458 79 T N 0.689 115.254 114.554 0.019 0.000 2.857 79 T HA -0.060 4.300 4.350 0.016 0.000 0.266 79 T C 1.513 176.228 174.700 0.025 0.000 1.048 79 T CA 0.979 63.090 62.100 0.018 0.000 1.139 79 T CB -0.246 68.630 68.868 0.013 0.000 0.874 79 T HN 0.164 nan 8.240 nan 0.000 0.455 80 N N 1.313 120.033 118.700 0.033 0.000 2.104 80 N HA -0.109 4.640 4.740 0.016 0.000 0.190 80 N C 1.798 177.325 175.510 0.028 0.000 1.024 80 N CA 1.053 54.127 53.050 0.040 0.000 0.853 80 N CB -0.336 38.181 38.487 0.049 0.000 1.008 80 N HN 0.570 nan 8.380 nan 0.000 0.424 81 E N 0.991 121.210 120.200 0.030 0.000 2.058 81 E HA -0.203 4.156 4.350 0.016 0.000 0.194 81 E C 1.416 178.030 176.600 0.023 0.000 0.997 81 E CA 1.264 57.684 56.400 0.033 0.000 0.801 81 E CB 0.071 29.792 29.700 0.036 0.000 0.746 81 E HN 0.317 nan 8.360 nan 0.000 0.450 82 K N 0.155 120.567 120.400 0.020 0.000 2.057 82 K HA -0.101 4.229 4.320 0.016 0.000 0.206 82 K C 2.269 178.874 176.600 0.008 0.000 1.050 82 K CA 1.374 57.671 56.287 0.016 0.000 0.935 82 K CB -0.131 32.378 32.500 0.015 0.000 0.715 82 K HN 0.223 nan 8.250 nan 0.000 0.439 83 I N 0.856 121.432 120.570 0.011 0.000 2.163 83 I HA -0.378 3.801 4.170 0.016 0.000 0.243 83 I C 2.415 178.504 176.117 -0.047 0.000 1.085 83 I CA 1.070 62.383 61.300 0.023 0.000 1.347 83 I CB -0.422 37.617 38.000 0.065 0.000 1.044 83 I HN 0.264 nan 8.210 nan 0.000 0.408 84 C N 0.179 119.406 119.300 -0.122 0.000 2.413 84 C HA -0.173 4.297 4.460 0.016 0.000 0.276 84 C C 2.967 177.730 174.990 -0.379 0.000 1.248 84 C CA 0.883 59.664 59.018 -0.395 0.000 1.742 84 C CB -1.226 26.352 27.740 -0.269 0.000 2.017 84 C HN 0.447 nan 8.230 nan 0.000 0.481 85 R N 0.941 121.396 120.500 -0.075 0.000 2.081 85 R HA -0.128 4.221 4.340 0.016 0.000 0.235 85 R C 2.270 178.589 176.300 0.032 0.000 1.131 85 R CA 1.733 57.861 56.100 0.047 0.000 0.960 85 R CB -0.407 29.933 30.300 0.066 0.000 0.856 85 R HN 0.501 nan 8.270 nan 0.000 0.436 86 A N -0.267 122.557 122.820 0.006 0.000 1.902 86 A HA -0.133 4.197 4.320 0.016 0.000 0.217 86 A C 2.138 179.744 177.584 0.036 0.000 1.181 86 A CA 2.012 54.068 52.037 0.032 0.000 0.623 86 A CB -0.759 18.264 19.000 0.038 0.000 0.818 86 A HN 0.437 nan 8.150 nan 0.000 0.443 87 T N -0.484 114.051 114.554 -0.032 0.000 2.777 87 T HA -0.051 4.308 4.350 0.016 0.000 0.266 87 T C 1.494 176.182 174.700 -0.021 0.000 1.040 87 T CA 1.427 63.497 62.100 -0.049 0.000 1.141 87 T CB -0.374 68.381 68.868 -0.187 0.000 0.868 87 T HN 0.385 nan 8.240 nan 0.000 0.444 88 F N 1.688 121.650 119.950 0.019 0.000 2.186 88 F HA 0.142 4.679 4.527 0.016 0.000 0.299 88 F C 2.254 178.060 175.800 0.010 0.000 1.090 88 F CA 0.253 58.253 58.000 0.000 0.000 1.307 88 F CB -0.635 38.366 39.000 0.001 0.000 1.019 88 F HN 0.080 nan 8.300 nan 0.000 0.489 89 K N 0.048 120.563 120.400 0.192 0.000 2.103 89 K HA -0.098 4.231 4.320 0.016 0.000 0.207 89 K C 2.115 178.770 176.600 0.091 0.000 1.048 89 K CA 1.186 57.544 56.287 0.117 0.000 0.930 89 K CB -0.420 32.131 32.500 0.086 0.000 0.716 89 K HN 0.197 nan 8.250 nan 0.000 0.444 90 A N 0.142 123.016 122.820 0.091 0.000 2.209 90 A HA 0.075 4.404 4.320 0.016 0.000 0.212 90 A C 1.452 179.079 177.584 0.071 0.000 1.158 90 A CA 1.252 53.334 52.037 0.075 0.000 0.742 90 A CB -0.285 18.763 19.000 0.080 0.000 0.790 90 A HN 0.467 nan 8.150 nan 0.000 0.472 91 G N -2.565 106.289 108.800 0.089 0.000 2.184 91 G HA2 0.169 4.139 3.960 0.016 0.000 0.206 91 G HA3 0.169 4.139 3.960 0.016 0.000 0.206 91 G C 0.401 175.347 174.900 0.077 0.000 0.995 91 G CA 0.070 45.214 45.100 0.074 0.000 0.651 91 G HN 1.536 nan 8.290 nan 0.000 0.511 92 A N 0.544 123.424 122.820 0.101 0.000 2.540 92 A HA 0.477 4.806 4.320 0.016 0.000 0.239 92 A C 1.214 178.887 177.584 0.148 0.000 1.061 92 A CA 0.997 53.083 52.037 0.080 0.000 0.758 92 A CB 0.232 19.232 19.000 -0.001 0.000 0.991 92 A HN 0.274 nan 8.150 nan 0.000 0.502 93 D N 0.847 121.283 120.400 0.059 0.000 2.234 93 D HA 0.230 4.880 4.640 0.016 0.000 0.205 93 D C 0.717 177.051 176.300 0.056 0.000 0.962 93 D CA 1.743 55.755 54.000 0.020 0.000 0.855 93 D CB 0.245 41.048 40.800 0.005 0.000 0.951 93 D HN 0.715 nan 8.370 nan 0.000 0.500 94 A N 0.162 123.071 122.820 0.149 0.000 2.606 94 A HA 0.665 4.994 4.320 0.016 0.000 0.293 94 A C -1.581 176.104 177.584 0.169 0.000 1.082 94 A CA -0.592 51.594 52.037 0.248 0.000 0.685 94 A CB 1.911 21.084 19.000 0.288 0.000 1.284 94 A HN 0.076 nan 8.150 nan 0.000 0.408 95 I N 0.745 121.437 120.570 0.204 0.000 2.686 95 I HA 0.591 4.770 4.170 0.016 0.000 0.295 95 I C -1.464 174.672 176.117 0.031 0.000 1.114 95 I CA -1.061 60.210 61.300 -0.048 0.000 1.038 95 I CB 1.623 39.516 38.000 -0.179 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.575 128.097 120.570 -0.080 0.000 2.353 96 I HA 0.398 4.578 4.170 0.016 0.000 0.293 96 I C -0.501 175.611 176.117 -0.008 0.000 0.992 96 I CA -0.658 60.632 61.300 -0.017 0.000 1.268 96 I CB 1.552 39.491 38.000 -0.103 0.000 1.387 96 I HN 0.329 nan 8.210 nan 0.000 0.478 97 V N 3.208 123.138 119.914 0.027 0.000 2.735 97 V HA 0.500 4.630 4.120 0.016 0.000 0.310 97 V C -0.197 175.925 176.094 0.047 0.000 1.061 97 V CA -0.774 61.554 62.300 0.048 0.000 0.913 97 V CB 1.677 33.547 31.823 0.078 0.000 1.005 97 V HN 0.559 nan 8.190 nan 0.000 0.428 98 H N 2.760 121.896 119.070 0.109 0.000 2.707 98 H HA 0.341 4.908 4.556 0.018 0.000 0.359 98 H C 1.184 176.592 175.328 0.133 0.000 1.113 98 H CA 1.111 57.237 56.048 0.130 0.000 1.422 98 H CB 2.039 31.884 29.762 0.138 0.000 1.443 98 H HN 1.039 nan 8.280 nan 0.000 0.591 99 G N 2.327 111.321 108.800 0.324 0.000 2.719 99 G HA2 -0.155 3.814 3.960 0.016 0.000 0.211 99 G HA3 -0.155 3.814 3.960 0.016 0.000 0.211 99 G C 1.419 176.448 174.900 0.215 0.000 1.140 99 G CA -0.232 45.003 45.100 0.225 0.000 0.790 99 G HN 0.533 nan 8.290 nan 0.000 0.529 100 F N 2.387 122.409 119.950 0.120 0.000 2.161 100 F HA 0.011 4.546 4.527 0.014 0.000 0.300 100 F C -0.069 175.740 175.800 0.016 0.000 1.089 100 F CA 1.054 59.080 58.000 0.045 0.000 1.282 100 F CB -0.384 38.605 39.000 -0.018 0.000 1.010 100 F HN 0.124 nan 8.300 nan 0.000 0.485 101 P HA 0.193 nan 4.420 nan 0.000 0.242 101 P C 0.075 177.388 177.300 0.021 0.000 1.197 101 P CA 1.102 64.251 63.100 0.081 0.000 0.765 101 P CB -0.165 31.594 31.700 0.098 0.000 0.936 102 G N -0.822 107.983 108.800 0.009 0.000 2.592 102 G HA2 0.024 3.993 3.960 0.016 0.000 0.684 102 G HA3 0.024 3.993 3.960 0.016 0.000 0.684 102 G C 0.768 175.679 174.900 0.017 0.000 1.291 102 G CA -0.442 44.651 45.100 -0.011 0.000 0.891 102 G HN 0.124 nan 8.290 nan 0.000 0.544 103 A N -0.982 121.843 122.820 0.009 0.000 1.897 103 A HA 0.132 4.462 4.320 0.016 0.000 0.215 103 A C 1.991 179.589 177.584 0.023 0.000 1.181 103 A CA 2.569 54.618 52.037 0.020 0.000 0.620 103 A CB -0.498 18.510 19.000 0.013 0.000 0.821 103 A HN 0.733 nan 8.150 nan 0.000 0.443 104 D N -0.114 120.297 120.400 0.018 0.000 2.117 104 D HA -0.082 4.567 4.640 0.016 0.000 0.197 104 D C 2.243 178.561 176.300 0.029 0.000 0.987 104 D CA 1.589 55.601 54.000 0.020 0.000 0.829 104 D CB -0.290 40.519 40.800 0.015 0.000 0.961 104 D HN 0.349 nan 8.370 nan 0.000 0.460 105 S N -0.493 115.227 115.700 0.034 0.000 2.382 105 S HA -0.092 4.388 4.470 0.016 0.000 0.228 105 S C 2.204 176.837 174.600 0.055 0.000 1.027 105 S CA 0.475 58.703 58.200 0.047 0.000 0.991 105 S CB -0.072 63.162 63.200 0.057 0.000 0.823 105 S HN 0.090 nan 8.310 nan 0.000 0.469 106 V N 1.584 121.531 119.914 0.054 0.000 2.379 106 V HA -0.085 4.044 4.120 0.016 0.000 0.245 106 V C 2.434 178.554 176.094 0.044 0.000 1.044 106 V CA 1.571 63.903 62.300 0.054 0.000 1.036 106 V CB -0.559 31.294 31.823 0.050 0.000 0.664 106 V HN 0.372 nan 8.190 nan 0.000 0.453 107 R N 0.345 120.867 120.500 0.037 0.000 2.096 107 R HA -0.154 4.196 4.340 0.016 0.000 0.235 107 R C 2.297 178.620 176.300 0.039 0.000 1.127 107 R CA 1.503 57.622 56.100 0.032 0.000 0.968 107 R CB -0.406 29.910 30.300 0.026 0.000 0.861 107 R HN 0.489 nan 8.270 nan 0.000 0.440 108 A N 0.399 123.244 122.820 0.041 0.000 1.908 108 A HA -0.215 4.114 4.320 0.016 0.000 0.218 108 A C 2.432 180.053 177.584 0.061 0.000 1.181 108 A CA 1.739 53.804 52.037 0.046 0.000 0.627 108 A CB -0.882 18.143 19.000 0.041 0.000 0.818 108 A HN 0.598 nan 8.150 nan 0.000 0.445 109 C N -0.825 118.515 119.300 0.066 0.000 2.453 109 C HA -0.003 4.467 4.460 0.016 0.000 0.277 109 C C 2.592 177.654 174.990 0.119 0.000 1.262 109 C CA 0.825 59.898 59.018 0.092 0.000 1.718 109 C CB -1.565 26.224 27.740 0.082 0.000 2.031 109 C HN 0.627 nan 8.230 nan 0.000 0.480 110 L N 1.467 122.735 121.223 0.076 0.000 2.079 110 L HA -0.189 4.160 4.340 0.016 0.000 0.210 110 L C 2.377 179.279 176.870 0.054 0.000 1.081 110 L CA 1.404 56.276 54.840 0.054 0.000 0.752 110 L CB -0.807 41.266 42.059 0.023 0.000 0.896 110 L HN 0.432 nan 8.230 nan 0.000 0.433 111 N N -0.182 118.552 118.700 0.056 0.000 2.084 111 N HA -0.142 4.608 4.740 0.016 0.000 0.190 111 N C 1.878 177.428 175.510 0.067 0.000 1.030 111 N CA 1.351 54.430 53.050 0.048 0.000 0.849 111 N CB -0.515 37.998 38.487 0.044 0.000 1.012 111 N HN 0.125 nan 8.380 nan 0.000 0.423 112 V N 1.479 121.462 119.914 0.114 0.000 2.358 112 V HA -0.122 4.008 4.120 0.016 0.000 0.246 112 V C 2.419 178.617 176.094 0.173 0.000 1.047 112 V CA 1.585 63.986 62.300 0.168 0.000 1.035 112 V CB -1.022 30.938 31.823 0.230 0.000 0.658 112 V HN 0.273 nan 8.190 nan 0.000 0.452 113 A N 0.028 122.962 122.820 0.191 0.000 1.908 113 A HA -0.309 4.020 4.320 0.016 0.000 0.218 113 A C 2.273 179.789 177.584 -0.114 0.000 1.181 113 A CA 2.245 54.254 52.037 -0.048 0.000 0.627 113 A CB -0.507 18.507 19.000 0.022 0.000 0.818 113 A HN 0.644 nan 8.150 nan 0.000 0.445 114 E N -0.218 119.959 120.200 -0.038 0.000 2.072 114 E HA -0.198 4.162 4.350 0.016 0.000 0.191 114 E C 1.917 178.490 176.600 -0.044 0.000 0.985 114 E CA 1.257 57.630 56.400 -0.046 0.000 0.801 114 E CB -0.170 29.517 29.700 -0.021 0.000 0.750 114 E HN 0.721 nan 8.360 nan 0.000 0.452 115 E N -0.233 119.957 120.200 -0.017 0.000 2.085 115 E HA -0.196 4.163 4.350 0.016 0.000 0.194 115 E C 1.840 178.420 176.600 -0.032 0.000 0.994 115 E CA 1.500 57.895 56.400 -0.009 0.000 0.801 115 E CB -0.046 29.667 29.700 0.023 0.000 0.743 115 E HN 0.419 nan 8.360 nan 0.000 0.453 116 M N -1.065 118.496 119.600 -0.066 0.000 2.428 116 M HA 0.171 4.661 4.480 0.016 0.000 0.239 116 M C 0.805 177.002 176.300 -0.172 0.000 1.121 116 M CA 0.383 55.622 55.300 -0.101 0.000 1.019 116 M CB 1.146 33.696 32.600 -0.084 0.000 1.485 116 M HN 0.196 nan 8.290 nan 0.000 0.484 117 G N 2.362 111.056 108.800 -0.177 0.000 2.225 117 G HA2 -0.204 3.766 3.960 0.016 0.000 0.264 117 G HA3 -0.204 3.766 3.960 0.016 0.000 0.264 117 G C -0.127 174.619 174.900 -0.258 0.000 1.060 117 G CA -0.033 44.962 45.100 -0.175 0.000 0.833 117 G HN 0.348 nan 8.290 nan 0.000 0.498 118 R N -0.742 119.510 120.500 -0.413 0.000 3.029 118 R HA 0.765 5.114 4.340 0.016 0.000 0.239 118 R C -0.253 175.838 176.300 -0.348 0.000 1.351 118 R CA -0.832 54.946 56.100 -0.537 0.000 1.052 118 R CB 0.707 30.227 30.300 -1.300 0.000 1.354 118 R HN 0.280 nan 8.270 nan 0.000 0.499 119 E N 0.680 120.754 120.200 -0.210 0.000 2.256 119 E HA 0.414 4.773 4.350 0.016 0.000 0.267 119 E C -0.864 175.812 176.600 0.126 0.000 0.892 119 E CA -0.909 55.461 56.400 -0.049 0.000 0.775 119 E CB 2.767 32.454 29.700 -0.022 0.000 1.207 119 E HN 0.113 nan 8.360 nan 0.000 0.420 120 V N 3.084 123.031 119.914 0.056 0.000 2.459 120 V HA 0.368 4.498 4.120 0.016 0.000 0.295 120 V C -0.714 175.374 176.094 -0.011 0.000 1.029 120 V CA -0.615 61.752 62.300 0.111 0.000 0.874 120 V CB 0.664 32.526 31.823 0.065 0.000 0.985 120 V HN 0.471 nan 8.190 nan 0.000 0.438 121 F N 4.658 124.584 119.950 -0.040 0.000 2.427 121 F HA 0.549 5.085 4.527 0.015 0.000 0.346 121 F C -0.069 175.673 175.800 -0.095 0.000 1.120 121 F CA -0.689 57.267 58.000 -0.075 0.000 1.033 121 F CB 1.674 40.665 39.000 -0.016 0.000 1.126 121 F HN 0.296 nan 8.300 nan 0.000 0.462 122 L N 5.414 126.602 121.223 -0.059 0.000 2.265 122 L HA 0.447 4.796 4.340 0.016 0.000 0.288 122 L C -0.873 176.066 176.870 0.115 0.000 1.058 122 L CA -0.581 54.257 54.840 -0.004 0.000 0.809 122 L CB 0.722 42.722 42.059 -0.098 0.000 1.179 122 L HN 0.523 nan 8.230 nan 0.000 0.429 123 L N 4.995 126.276 121.223 0.097 0.000 2.325 123 L HA 0.291 4.640 4.340 0.016 0.000 0.284 123 L C 1.260 178.227 176.870 0.161 0.000 1.089 123 L CA 0.776 55.671 54.840 0.092 0.000 0.836 123 L CB 0.746 42.764 42.059 -0.068 0.000 1.184 123 L HN 0.911 nan 8.230 nan 0.000 0.444 124 T N 0.827 115.494 114.554 0.189 0.000 3.051 124 T HA 0.212 4.571 4.350 0.016 0.000 0.255 124 T C 0.589 175.392 174.700 0.172 0.000 1.085 124 T CA 0.371 62.587 62.100 0.194 0.000 1.109 124 T CB 0.110 69.088 68.868 0.183 0.000 0.921 124 T HN 0.622 nan 8.240 nan 0.000 0.488 125 E N -0.728 119.564 120.200 0.153 0.000 2.416 125 E HA 0.584 4.943 4.350 0.016 0.000 0.280 125 E C -1.896 174.786 176.600 0.136 0.000 1.055 125 E CA -0.868 55.614 56.400 0.136 0.000 0.825 125 E CB 1.820 31.574 29.700 0.090 0.000 1.312 125 E HN 0.232 nan 8.360 nan 0.000 0.452 126 M N 0.858 120.540 119.600 0.137 0.000 2.658 126 M HA 0.319 4.808 4.480 0.016 0.000 0.295 126 M C 0.069 176.430 176.300 0.102 0.000 1.248 126 M CA -0.692 54.714 55.300 0.177 0.000 0.843 126 M CB 2.221 35.026 32.600 0.342 0.000 1.749 126 M HN 0.563 nan 8.290 nan 0.000 0.464 127 S N -1.806 113.979 115.700 0.142 0.000 2.603 127 S HA 0.147 4.626 4.470 0.016 0.000 0.232 127 S C 0.267 174.893 174.600 0.045 0.000 1.016 127 S CA -0.596 57.636 58.200 0.054 0.000 0.976 127 S CB -0.342 62.891 63.200 0.055 0.000 0.921 127 S HN 0.793 nan 8.310 nan 0.000 0.516 128 H N 0.963 120.046 119.070 0.022 0.000 2.607 128 H HA 0.401 4.965 4.556 0.014 0.000 0.367 128 H C -2.223 173.110 175.328 0.008 0.000 1.181 128 H CA -1.363 54.695 56.048 0.016 0.000 1.402 128 H CB -0.401 29.375 29.762 0.023 0.000 1.474 128 H HN -0.085 nan 8.280 nan 0.000 0.596 129 P HA -0.119 nan 4.420 nan 0.000 0.215 129 P C 1.720 178.913 177.300 -0.179 0.000 1.157 129 P CA 2.342 65.388 63.100 -0.090 0.000 0.874 129 P CB -0.445 31.249 31.700 -0.010 0.000 0.790 130 G N -0.446 108.257 108.800 -0.161 0.000 2.586 130 G HA2 -0.141 3.829 3.960 0.016 0.000 0.215 130 G HA3 -0.141 3.829 3.960 0.016 0.000 0.215 130 G C 1.523 176.258 174.900 -0.274 0.000 1.128 130 G CA 0.624 45.638 45.100 -0.143 0.000 0.774 130 G HN 0.346 nan 8.290 nan 0.000 0.543 131 A N 0.613 123.082 122.820 -0.585 0.000 2.070 131 A HA -0.043 4.286 4.320 0.016 0.000 0.220 131 A C 2.126 179.595 177.584 -0.192 0.000 1.159 131 A CA 1.779 53.578 52.037 -0.398 0.000 0.656 131 A CB -0.219 18.515 19.000 -0.442 0.000 0.800 131 A HN 0.370 nan 8.150 nan 0.000 0.453 132 E N 0.160 120.244 120.200 -0.192 0.000 2.204 132 E HA -0.171 4.189 4.350 0.016 0.000 0.195 132 E C 1.832 178.314 176.600 -0.198 0.000 0.990 132 E CA 1.214 57.524 56.400 -0.149 0.000 0.821 132 E CB -0.282 29.338 29.700 -0.133 0.000 0.750 132 E HN 0.729 nan 8.360 nan 0.000 0.477 133 M N -1.246 118.176 119.600 -0.297 0.000 2.099 133 M HA -0.114 4.375 4.480 0.016 0.000 0.262 133 M C 1.376 177.197 176.300 -0.799 0.000 1.067 133 M CA 1.762 56.691 55.300 -0.618 0.000 1.124 133 M CB -0.119 32.014 32.600 -0.778 0.000 1.353 133 M HN 0.082 nan 8.290 nan 0.000 0.410 134 F N -2.223 117.709 119.950 -0.031 0.000 2.671 134 F HA 0.247 4.775 4.527 0.001 0.000 0.303 134 F C 1.806 177.667 175.800 0.101 0.000 0.935 134 F CA -0.334 57.686 58.000 0.033 0.000 1.136 134 F CB 0.028 38.985 39.000 -0.072 0.000 0.929 134 F HN -0.138 nan 8.300 nan 0.000 0.659 135 I N 0.738 121.403 120.570 0.158 0.000 2.252 135 I HA -0.268 3.912 4.170 0.016 0.000 0.245 135 I C 2.607 178.821 176.117 0.162 0.000 1.102 135 I CA 1.550 62.953 61.300 0.171 0.000 1.385 135 I CB -0.349 37.708 38.000 0.094 0.000 1.064 135 I HN 0.254 nan 8.210 nan 0.000 0.414 136 Q N 1.117 120.962 119.800 0.074 0.000 2.096 136 Q HA -0.198 4.151 4.340 0.016 0.000 0.204 136 Q C 2.159 178.201 176.000 0.070 0.000 0.982 136 Q CA 2.036 57.867 55.803 0.047 0.000 0.850 136 Q CB -0.335 28.399 28.738 -0.006 0.000 0.901 136 Q HN 0.542 nan 8.270 nan 0.000 0.422 137 G N -0.408 108.444 108.800 0.086 0.000 2.509 137 G HA2 -0.075 3.895 3.960 0.016 0.000 0.218 137 G HA3 -0.075 3.895 3.960 0.016 0.000 0.218 137 G C 1.188 176.154 174.900 0.110 0.000 1.124 137 G CA 0.625 45.776 45.100 0.086 0.000 0.776 137 G HN 0.467 nan 8.290 nan 0.000 0.547 138 A N 0.226 123.149 122.820 0.172 0.000 2.267 138 A HA 0.677 5.007 4.320 0.016 0.000 0.213 138 A C 2.496 180.158 177.584 0.130 0.000 1.192 138 A CA 1.214 53.345 52.037 0.157 0.000 0.851 138 A CB -0.145 19.008 19.000 0.255 0.000 0.881 138 A HN 0.462 nan 8.150 nan 0.000 0.494 139 A N 0.880 123.775 122.820 0.125 0.000 1.883 139 A HA -0.204 4.125 4.320 0.016 0.000 0.217 139 A C 1.713 179.340 177.584 0.073 0.000 1.186 139 A CA 2.011 54.113 52.037 0.109 0.000 0.624 139 A CB -0.530 18.521 19.000 0.084 0.000 0.822 139 A HN 0.402 nan 8.150 nan 0.000 0.444 140 D N -0.856 119.571 120.400 0.045 0.000 2.117 140 D HA -0.139 4.510 4.640 0.016 0.000 0.197 140 D C 1.908 178.224 176.300 0.027 0.000 0.987 140 D CA 1.498 55.511 54.000 0.021 0.000 0.829 140 D CB -0.356 40.448 40.800 0.006 0.000 0.961 140 D HN 0.730 nan 8.370 nan 0.000 0.460 141 E N 0.123 120.343 120.200 0.033 0.000 2.106 141 E HA -0.109 4.250 4.350 0.016 0.000 0.192 141 E C 2.221 178.846 176.600 0.041 0.000 0.984 141 E CA 0.449 56.865 56.400 0.026 0.000 0.806 141 E CB -0.024 29.682 29.700 0.010 0.000 0.750 141 E HN 0.231 nan 8.360 nan 0.000 0.458 142 I N 0.851 121.461 120.570 0.066 0.000 2.226 142 I HA -0.266 3.914 4.170 0.016 0.000 0.245 142 I C 2.549 178.742 176.117 0.127 0.000 1.100 142 I CA 1.011 62.370 61.300 0.099 0.000 1.374 142 I CB -0.338 37.750 38.000 0.146 0.000 1.057 142 I HN 0.187 nan 8.210 nan 0.000 0.413 143 A N 0.845 123.732 122.820 0.111 0.000 1.902 143 A HA -0.201 4.128 4.320 0.016 0.000 0.217 143 A C 2.391 180.027 177.584 0.087 0.000 1.181 143 A CA 1.437 53.539 52.037 0.108 0.000 0.623 143 A CB -0.553 18.446 19.000 -0.003 0.000 0.818 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 R N -1.265 119.263 120.500 0.048 0.000 2.096 144 R HA -0.102 4.247 4.340 0.016 0.000 0.235 144 R C 2.341 178.678 176.300 0.061 0.000 1.127 144 R CA 1.550 57.673 56.100 0.038 0.000 0.968 144 R CB -0.433 29.879 30.300 0.020 0.000 0.861 144 R HN 0.709 nan 8.270 nan 0.000 0.440 145 M N 0.290 119.930 119.600 0.067 0.000 2.108 145 M HA -0.124 4.365 4.480 0.016 0.000 0.261 145 M C 2.056 178.411 176.300 0.091 0.000 1.066 145 M CA 2.186 57.524 55.300 0.064 0.000 1.107 145 M CB -0.391 32.241 32.600 0.053 0.000 1.356 145 M HN 0.240 nan 8.290 nan 0.000 0.406 146 G N -0.209 108.681 108.800 0.150 0.000 2.446 146 G HA2 -0.199 3.770 3.960 0.016 0.000 0.217 146 G HA3 -0.199 3.770 3.960 0.016 0.000 0.217 146 G C 1.327 176.346 174.900 0.199 0.000 1.168 146 G CA 1.148 46.364 45.100 0.193 0.000 0.771 146 G HN 0.409 nan 8.290 nan 0.000 0.551 147 V N 1.454 121.495 119.914 0.212 0.000 2.332 147 V HA -0.165 3.965 4.120 0.016 0.000 0.248 147 V C 2.490 178.637 176.094 0.089 0.000 1.055 147 V CA 2.208 64.599 62.300 0.151 0.000 1.038 147 V CB -0.417 31.451 31.823 0.075 0.000 0.651 147 V HN 0.283 nan 8.190 nan 0.000 0.450 148 D N -0.187 120.254 120.400 0.069 0.000 2.264 148 D HA -0.053 4.597 4.640 0.016 0.000 0.208 148 D C 1.801 178.125 176.300 0.040 0.000 0.966 148 D CA 0.956 54.983 54.000 0.044 0.000 0.864 148 D CB -0.051 40.770 40.800 0.034 0.000 0.933 148 D HN 0.370 nan 8.370 nan 0.000 0.499 149 L N -0.729 120.522 121.223 0.046 0.000 2.592 149 L HA 0.201 4.551 4.340 0.016 0.000 0.227 149 L C 1.375 178.260 176.870 0.024 0.000 1.127 149 L CA 0.216 55.075 54.840 0.031 0.000 0.884 149 L CB 0.116 42.192 42.059 0.028 0.000 1.065 149 L HN 0.074 nan 8.230 nan 0.000 0.457 150 G N 0.265 109.088 108.800 0.037 0.000 2.143 150 G HA2 -0.256 3.714 3.960 0.016 0.000 0.248 150 G HA3 -0.256 3.714 3.960 0.016 0.000 0.248 150 G C 0.306 175.211 174.900 0.009 0.000 0.991 150 G CA 0.110 45.227 45.100 0.029 0.000 0.689 150 G HN 0.102 nan 8.290 nan 0.000 0.522 151 V N 0.570 120.484 119.914 0.000 0.000 2.617 151 V HA 0.174 4.303 4.120 0.016 0.000 0.304 151 V C 1.442 177.482 176.094 -0.090 0.000 1.040 151 V CA 0.810 63.037 62.300 -0.122 0.000 1.149 151 V CB 1.334 33.003 31.823 -0.257 0.000 0.914 151 V HN 0.268 nan 8.190 nan 0.000 0.487 152 K N 2.435 122.731 120.400 -0.172 0.000 2.360 152 K HA 0.258 4.587 4.320 0.016 0.000 0.196 152 K C 0.113 176.655 176.600 -0.096 0.000 1.049 152 K CA 0.231 56.489 56.287 -0.049 0.000 1.049 152 K CB 0.344 32.807 32.500 -0.062 0.000 0.881 152 K HN 0.622 nan 8.250 nan 0.000 0.542 153 N N 0.399 118.820 118.700 -0.466 0.000 2.296 153 N HA 0.276 5.026 4.740 0.016 0.000 0.294 153 N C -1.210 173.910 175.510 -0.651 0.000 1.033 153 N CA -0.387 52.309 53.050 -0.590 0.000 0.839 153 N CB 1.595 39.209 38.487 -1.456 0.000 1.395 153 N HN -0.145 nan 8.380 nan 0.000 0.479 154 Y N -0.363 119.932 120.300 -0.008 0.000 2.512 154 Y HA 0.426 4.985 4.550 0.015 0.000 0.348 154 Y C -0.124 175.931 175.900 0.258 0.000 0.990 154 Y CA -0.933 57.244 58.100 0.129 0.000 1.033 154 Y CB 1.869 40.367 38.460 0.063 0.000 1.259 154 Y HN 0.102 nan 8.280 nan 0.000 0.461 155 V N 2.686 122.817 119.914 0.361 0.000 2.384 155 V HA 0.750 4.879 4.120 0.016 0.000 0.287 155 V C 0.337 176.534 176.094 0.172 0.000 1.020 155 V CA -0.527 61.913 62.300 0.233 0.000 0.850 155 V CB 1.055 32.965 31.823 0.145 0.000 0.987 155 V HN 0.960 nan 8.190 nan 0.000 0.436 156 G N 5.107 113.980 108.800 0.121 0.000 2.613 156 G HA2 0.700 4.669 3.960 0.016 0.000 0.303 156 G HA3 0.700 4.669 3.960 0.016 0.000 0.303 156 G C -2.931 172.006 174.900 0.061 0.000 1.312 156 G CA -1.741 43.409 45.100 0.083 0.000 1.036 156 G HN 0.548 nan 8.290 nan 0.000 0.513 157 P HA 0.125 nan 4.420 nan 0.000 0.269 157 P C 0.740 178.059 177.300 0.031 0.000 1.209 157 P CA -0.057 63.065 63.100 0.036 0.000 0.776 157 P CB 1.473 33.180 31.700 0.012 0.000 0.876 158 S N 1.133 116.855 115.700 0.037 0.000 2.395 158 S HA -0.009 4.470 4.470 0.016 0.000 0.225 158 S C 0.804 175.417 174.600 0.022 0.000 1.027 158 S CA 1.342 59.561 58.200 0.032 0.000 0.965 158 S CB -0.541 62.683 63.200 0.039 0.000 0.812 158 S HN 0.708 nan 8.310 nan 0.000 0.482 159 T N -0.836 113.728 114.554 0.016 0.000 2.949 159 T HA 0.659 5.018 4.350 0.016 0.000 0.287 159 T C -0.759 173.938 174.700 -0.005 0.000 1.034 159 T CA -0.859 61.245 62.100 0.007 0.000 1.018 159 T CB 1.092 69.963 68.868 0.005 0.000 1.135 159 T HN 0.362 nan 8.240 nan 0.000 0.532 160 R N 0.198 120.692 120.500 -0.010 0.000 2.388 160 R HA -0.094 4.256 4.340 0.016 0.000 0.344 160 R C -2.551 173.721 176.300 -0.046 0.000 1.043 160 R CA -0.048 56.036 56.100 -0.026 0.000 0.776 160 R CB -1.720 28.560 30.300 -0.032 0.000 2.324 160 R HN 0.543 nan 8.270 nan 0.000 0.479 161 P HA -0.279 nan 4.420 nan 0.000 0.216 161 P C 1.426 178.608 177.300 -0.197 0.000 1.157 161 P CA 1.705 64.773 63.100 -0.052 0.000 0.880 161 P CB 0.050 31.767 31.700 0.028 0.000 0.791 162 E N -0.423 119.689 120.200 -0.147 0.000 2.333 162 E HA -0.198 4.161 4.350 0.016 0.000 0.198 162 E C 1.714 178.194 176.600 -0.201 0.000 1.007 162 E CA 1.058 57.348 56.400 -0.183 0.000 0.845 162 E CB -0.601 29.040 29.700 -0.098 0.000 0.766 162 E HN 0.157 nan 8.360 nan 0.000 0.507 163 R N 0.110 120.513 120.500 -0.162 0.000 2.093 163 R HA 0.077 4.427 4.340 0.016 0.000 0.224 163 R C 2.294 178.480 176.300 -0.190 0.000 1.101 163 R CA 0.359 56.377 56.100 -0.136 0.000 0.979 163 R CB -0.680 29.573 30.300 -0.078 0.000 0.877 163 R HN 0.219 nan 8.270 nan 0.000 0.441 164 L N 1.048 122.113 121.223 -0.263 0.000 2.093 164 L HA -0.118 4.231 4.340 0.016 0.000 0.208 164 L C 2.383 178.933 176.870 -0.534 0.000 1.085 164 L CA 1.910 56.563 54.840 -0.312 0.000 0.755 164 L CB -0.927 40.991 42.059 -0.236 0.000 0.904 164 L HN 0.205 nan 8.230 nan 0.000 0.435 165 S N -1.006 114.162 115.700 -0.887 0.000 2.383 165 S HA -0.235 4.244 4.470 0.016 0.000 0.227 165 S C 2.195 176.614 174.600 -0.301 0.000 1.026 165 S CA 0.976 58.701 58.200 -0.792 0.000 0.981 165 S CB -0.374 62.394 63.200 -0.719 0.000 0.818 165 S HN 0.322 nan 8.310 nan 0.000 0.472 166 R N 1.381 121.736 120.500 -0.242 0.000 2.075 166 R HA 0.222 4.571 4.340 0.016 0.000 0.232 166 R C 2.271 178.499 176.300 -0.120 0.000 1.126 166 R CA 1.372 57.388 56.100 -0.139 0.000 0.963 166 R CB -1.136 29.098 30.300 -0.110 0.000 0.858 166 R HN 0.520 nan 8.270 nan 0.000 0.435 167 L N 0.120 121.262 121.223 -0.136 0.000 2.046 167 L HA -0.149 4.201 4.340 0.016 0.000 0.208 167 L C 2.389 179.173 176.870 -0.142 0.000 1.077 167 L CA 1.649 56.412 54.840 -0.129 0.000 0.747 167 L CB -0.307 41.685 42.059 -0.112 0.000 0.896 167 L HN 0.201 nan 8.230 nan 0.000 0.432 168 R N 0.528 120.964 120.500 -0.107 0.000 2.096 168 R HA -0.232 4.117 4.340 0.016 0.000 0.235 168 R C 2.062 178.335 176.300 -0.044 0.000 1.127 168 R CA 1.843 57.916 56.100 -0.046 0.000 0.968 168 R CB -0.458 29.891 30.300 0.081 0.000 0.861 168 R HN 0.457 nan 8.270 nan 0.000 0.440 169 E N -0.272 119.898 120.200 -0.050 0.000 2.085 169 E HA -0.185 4.174 4.350 0.016 0.000 0.194 169 E C 1.808 178.377 176.600 -0.052 0.000 0.994 169 E CA 1.685 58.063 56.400 -0.037 0.000 0.801 169 E CB -0.128 29.548 29.700 -0.039 0.000 0.743 169 E HN 0.451 nan 8.360 nan 0.000 0.453 170 I N 1.297 121.819 120.570 -0.080 0.000 2.286 170 I HA -0.192 3.988 4.170 0.016 0.000 0.245 170 I C 2.532 178.580 176.117 -0.114 0.000 1.104 170 I CA 0.884 62.133 61.300 -0.085 0.000 1.397 170 I CB -0.216 37.728 38.000 -0.092 0.000 1.072 170 I HN 0.292 nan 8.210 nan 0.000 0.417 171 I N -1.301 119.155 120.570 -0.191 0.000 3.419 171 I HA 0.384 4.564 4.170 0.016 0.000 0.286 171 I C 1.035 177.087 176.117 -0.109 0.000 1.268 171 I CA 0.275 61.422 61.300 -0.254 0.000 1.414 171 I CB -0.613 37.009 38.000 -0.629 0.000 1.074 171 I HN 0.224 nan 8.210 nan 0.000 0.457 172 G N 1.793 110.553 108.800 -0.067 0.000 2.795 172 G HA2 -0.205 3.765 3.960 0.016 0.000 0.664 172 G HA3 -0.205 3.765 3.960 0.016 0.000 0.664 172 G C 0.005 174.904 174.900 -0.001 0.000 1.381 172 G CA -0.028 45.060 45.100 -0.019 0.000 0.853 172 G HN 0.292 nan 8.290 nan 0.000 0.545 173 Q N -0.371 119.439 119.800 0.017 0.000 2.424 173 Q HA 0.046 4.395 4.340 0.016 0.000 0.204 173 Q C 1.682 177.708 176.000 0.042 0.000 0.933 173 Q CA 1.447 57.267 55.803 0.029 0.000 0.929 173 Q CB 0.151 28.904 28.738 0.026 0.000 1.037 173 Q HN 0.652 nan 8.270 nan 0.000 0.511 174 D N 0.407 120.835 120.400 0.046 0.000 2.216 174 D HA 0.012 4.662 4.640 0.016 0.000 0.208 174 D C 0.481 176.842 176.300 0.100 0.000 0.960 174 D CA 0.332 54.370 54.000 0.063 0.000 0.861 174 D CB 0.110 40.940 40.800 0.050 0.000 0.985 174 D HN -0.058 nan 8.370 nan 0.000 0.493 175 S N 0.278 116.043 115.700 0.108 0.000 2.569 175 S HA 0.060 4.540 4.470 0.016 0.000 0.274 175 S C -0.072 174.666 174.600 0.231 0.000 1.353 175 S CA -0.372 57.938 58.200 0.183 0.000 1.023 175 S CB 0.420 63.755 63.200 0.224 0.000 0.876 175 S HN 0.076 nan 8.310 nan 0.000 0.540 176 F N 2.208 122.213 119.950 0.092 0.000 2.410 176 F HA 0.594 5.130 4.527 0.016 0.000 0.349 176 F C -0.560 175.337 175.800 0.163 0.000 1.117 176 F CA -0.970 57.078 58.000 0.080 0.000 1.104 176 F CB 0.756 39.753 39.000 -0.004 0.000 1.122 176 F HN 0.311 nan 8.300 nan 0.000 0.483 177 L N 8.591 129.624 121.223 -0.317 0.000 2.381 177 L HA 0.623 4.972 4.340 0.016 0.000 0.274 177 L C -1.157 175.556 176.870 -0.262 0.000 0.988 177 L CA -0.724 54.045 54.840 -0.118 0.000 0.824 177 L CB 1.482 43.518 42.059 -0.038 0.000 1.263 177 L HN 0.562 nan 8.230 nan 0.000 0.410 178 I N 1.102 121.651 120.570 -0.035 0.000 2.603 178 I HA 0.845 5.025 4.170 0.016 0.000 0.300 178 I C -0.730 175.400 176.117 0.022 0.000 1.017 178 I CA -0.476 60.803 61.300 -0.035 0.000 1.098 178 I CB 2.167 40.194 38.000 0.045 0.000 1.279 178 I HN 0.637 nan 8.210 nan 0.000 0.437 179 S N 5.169 120.873 115.700 0.007 0.000 2.547 179 S HA 0.729 5.208 4.470 0.016 0.000 0.281 179 S C -2.739 171.872 174.600 0.017 0.000 1.118 179 S CA -1.183 57.030 58.200 0.022 0.000 0.947 179 S CB 1.953 65.169 63.200 0.026 0.000 1.053 179 S HN 0.558 nan 8.310 nan 0.000 0.482 193 L N 1.572 122.796 121.223 0.001 0.000 2.610 193 L HA 0.190 4.539 4.340 0.016 0.000 0.232 193 L C 2.268 179.062 176.870 -0.127 0.000 1.149 193 L CA 0.714 55.530 54.840 -0.040 0.000 0.872 193 L CB -0.316 41.724 42.059 -0.033 0.000 0.992 193 L HN 0.148 nan 8.230 nan 0.000 0.447 194 R N -0.764 119.588 120.500 -0.247 0.000 2.189 194 R HA -0.067 4.283 4.340 0.016 0.000 0.223 194 R C 1.358 177.218 176.300 -0.733 0.000 1.092 194 R CA 1.331 57.097 56.100 -0.556 0.000 0.989 194 R CB 0.008 29.808 30.300 -0.833 0.000 0.876 194 R HN 0.313 nan 8.270 nan 0.000 0.457 195 F N -0.892 119.040 119.950 -0.029 0.000 2.581 195 F HA 0.356 4.893 4.527 0.017 0.000 0.278 195 F C 0.960 176.727 175.800 -0.056 0.000 1.000 195 F CA -0.562 57.416 58.000 -0.037 0.000 1.230 195 F CB 0.082 39.061 39.000 -0.035 0.000 1.008 195 F HN -0.153 nan 8.300 nan 0.000 0.695 196 A N 0.586 123.472 122.820 0.111 0.000 2.316 196 A HA 0.259 4.589 4.320 0.016 0.000 0.284 196 A C 0.590 178.125 177.584 -0.081 0.000 1.115 196 A CA -0.348 51.684 52.037 -0.007 0.000 0.812 196 A CB 0.207 19.206 19.000 -0.002 0.000 1.064 196 A HN 0.253 nan 8.150 nan 0.000 0.489 197 D N 0.383 120.654 120.400 -0.216 0.000 2.249 197 D HA 0.235 4.884 4.640 0.016 0.000 0.205 197 D C 0.651 176.872 176.300 -0.131 0.000 0.962 197 D CA 1.716 55.588 54.000 -0.213 0.000 0.860 197 D CB 0.317 40.849 40.800 -0.446 0.000 0.955 197 D HN 0.673 nan 8.370 nan 0.000 0.505 198 A N 0.536 123.255 122.820 -0.170 0.000 2.572 198 A HA 0.611 4.940 4.320 0.016 0.000 0.295 198 A C -0.807 176.762 177.584 -0.025 0.000 1.072 198 A CA -0.815 51.203 52.037 -0.031 0.000 0.691 198 A CB 1.352 20.396 19.000 0.074 0.000 1.291 198 A HN 0.108 nan 8.150 nan 0.000 0.404 199 I N -1.149 119.425 120.570 0.007 0.000 2.750 199 I HA 0.801 4.981 4.170 0.016 0.000 0.308 199 I C -0.993 175.133 176.117 0.016 0.000 1.016 199 I CA -1.067 60.237 61.300 0.008 0.000 1.098 199 I CB 1.746 39.750 38.000 0.008 0.000 1.279 199 I HN 0.480 nan 8.210 nan 0.000 0.454 200 I N 3.873 124.450 120.570 0.012 0.000 2.378 200 I HA 0.659 4.838 4.170 0.016 0.000 0.291 200 I C -0.028 176.098 176.117 0.014 0.000 0.992 200 I CA -0.546 60.763 61.300 0.014 0.000 1.154 200 I CB 1.786 39.789 38.000 0.006 0.000 1.315 200 I HN 0.779 nan 8.210 nan 0.000 0.448 201 A N 4.176 127.008 122.820 0.020 0.000 2.343 201 A HA 0.842 5.171 4.320 0.016 0.000 0.316 201 A C 0.192 177.794 177.584 0.031 0.000 1.104 201 A CA -0.233 51.808 52.037 0.007 0.000 0.768 201 A CB 1.393 20.389 19.000 -0.006 0.000 1.213 201 A HN 0.863 nan 8.150 nan 0.000 0.456 202 G N 0.663 109.462 108.800 -0.003 0.000 2.487 202 G HA2 0.175 4.145 3.960 0.016 0.000 0.212 202 G HA3 0.175 4.145 3.960 0.016 0.000 0.212 202 G C 1.079 175.700 174.900 -0.465 0.000 1.988 202 G CA -0.005 45.118 45.100 0.038 0.000 0.724 202 G HN 0.644 nan 8.290 nan 0.000 0.755 203 R N 0.765 120.867 120.500 -0.664 0.000 2.103 203 R HA -0.074 4.275 4.340 0.016 0.000 0.242 203 R C 2.837 178.842 176.300 -0.492 0.000 1.142 203 R CA 1.691 57.260 56.100 -0.885 0.000 0.960 203 R CB -0.485 29.564 30.300 -0.417 0.000 0.858 203 R HN 0.309 nan 8.270 nan 0.000 0.439 204 S N 0.451 115.989 115.700 -0.271 0.000 2.423 204 S HA -0.160 4.319 4.470 0.016 0.000 0.238 204 S C 1.816 176.331 174.600 -0.142 0.000 1.028 204 S CA 1.257 59.361 58.200 -0.160 0.000 1.000 204 S CB -0.158 62.981 63.200 -0.103 0.000 0.797 204 S HN 0.275 nan 8.310 nan 0.000 0.487 205 I N -0.379 120.095 120.570 -0.161 0.000 2.900 205 I HA -0.002 4.178 4.170 0.016 0.000 0.251 205 I C 2.100 178.200 176.117 -0.029 0.000 1.102 205 I CA 0.522 61.783 61.300 -0.065 0.000 1.457 205 I CB -0.398 37.606 38.000 0.006 0.000 1.285 205 I HN 0.357 nan 8.210 nan 0.000 0.459 206 Y N 0.891 121.198 120.300 0.012 0.000 2.571 206 Y HA 0.172 4.731 4.550 0.015 0.000 0.294 206 Y C 1.649 177.558 175.900 0.016 0.000 1.141 206 Y CA 0.648 58.759 58.100 0.018 0.000 1.308 206 Y CB -0.837 37.641 38.460 0.030 0.000 1.002 206 Y HN 0.057 nan 8.280 nan 0.000 0.551 207 L N 0.516 121.676 121.223 -0.104 0.000 2.640 207 L HA 0.477 4.827 4.340 0.016 0.000 0.230 207 L C 1.138 177.994 176.870 -0.023 0.000 1.123 207 L CA -0.234 54.590 54.840 -0.027 0.000 0.900 207 L CB -0.180 41.815 42.059 -0.106 0.000 1.146 207 L HN 0.260 nan 8.230 nan 0.000 0.484 208 A N -0.027 122.774 122.820 -0.031 0.000 2.407 208 A HA 0.019 4.348 4.320 0.016 0.000 0.248 208 A C 0.743 178.330 177.584 0.006 0.000 1.082 208 A CA -0.162 51.864 52.037 -0.019 0.000 0.785 208 A CB 0.416 19.400 19.000 -0.027 0.000 1.020 208 A HN 0.175 nan 8.150 nan 0.000 0.489 209 D N 0.242 120.644 120.400 0.003 0.000 2.144 209 D HA -0.095 4.554 4.640 0.016 0.000 0.199 209 D C 0.340 176.648 176.300 0.015 0.000 0.984 209 D CA 1.440 55.447 54.000 0.011 0.000 0.834 209 D CB 0.193 40.997 40.800 0.006 0.000 0.955 209 D HN 0.494 nan 8.370 nan 0.000 0.465 210 N N -0.923 117.783 118.700 0.010 0.000 2.851 210 N HA 0.155 4.905 4.740 0.016 0.000 0.248 210 N C -2.257 173.264 175.510 0.017 0.000 1.221 210 N CA -1.738 51.322 53.050 0.016 0.000 0.847 210 N CB 1.397 39.891 38.487 0.013 0.000 1.150 210 N HN -0.137 nan 8.380 nan 0.000 0.507 211 P HA -0.125 nan 4.420 nan 0.000 0.216 211 P C 1.095 178.423 177.300 0.045 0.000 1.153 211 P CA 1.349 64.469 63.100 0.033 0.000 0.858 211 P CB 0.338 32.068 31.700 0.050 0.000 0.789 212 A N -0.043 122.825 122.820 0.081 0.000 1.908 212 A HA -0.174 4.155 4.320 0.016 0.000 0.218 212 A C 2.358 179.996 177.584 0.089 0.000 1.181 212 A CA 2.405 54.553 52.037 0.184 0.000 0.627 212 A CB -1.637 17.480 19.000 0.195 0.000 0.818 212 A HN 0.218 nan 8.150 nan 0.000 0.445 213 A N -0.348 122.489 122.820 0.029 0.000 1.898 213 A HA 0.208 4.538 4.320 0.016 0.000 0.216 213 A C 2.508 180.034 177.584 -0.097 0.000 1.181 213 A CA 1.989 54.005 52.037 -0.035 0.000 0.620 213 A CB -0.999 17.994 19.000 -0.011 0.000 0.819 213 A HN 1.053 nan 8.150 nan 0.000 0.442 214 A N 0.073 122.853 122.820 -0.068 0.000 1.877 214 A HA 0.117 4.447 4.320 0.016 0.000 0.216 214 A C 2.541 180.050 177.584 -0.125 0.000 1.186 214 A CA 2.290 54.279 52.037 -0.079 0.000 0.620 214 A CB -1.156 17.813 19.000 -0.052 0.000 0.822 214 A HN 1.085 nan 8.150 nan 0.000 0.443 215 A N -0.124 122.611 122.820 -0.141 0.000 1.883 215 A HA 0.094 4.424 4.320 0.016 0.000 0.217 215 A C 2.544 179.875 177.584 -0.423 0.000 1.186 215 A CA 2.424 54.340 52.037 -0.202 0.000 0.624 215 A CB -1.175 17.768 19.000 -0.095 0.000 0.822 215 A HN 1.178 nan 8.150 nan 0.000 0.444 216 A N -0.548 121.857 122.820 -0.692 0.000 1.917 216 A HA 0.035 4.364 4.320 0.016 0.000 0.219 216 A C 2.444 179.835 177.584 -0.322 0.000 1.182 216 A CA 2.195 53.794 52.037 -0.730 0.000 0.633 216 A CB -1.474 17.184 19.000 -0.571 0.000 0.819 216 A HN 0.796 nan 8.150 nan 0.000 0.448 217 G N -0.186 108.485 108.800 -0.215 0.000 2.421 217 G HA2 -0.173 3.797 3.960 0.016 0.000 0.216 217 G HA3 -0.173 3.797 3.960 0.016 0.000 0.216 217 G C 1.538 176.374 174.900 -0.105 0.000 1.171 217 G CA 1.078 46.102 45.100 -0.127 0.000 0.775 217 G HN 0.486 nan 8.290 nan 0.000 0.543 218 I N 0.569 121.073 120.570 -0.110 0.000 2.226 218 I HA -0.147 4.032 4.170 0.016 0.000 0.245 218 I C 2.656 178.730 176.117 -0.071 0.000 1.100 218 I CA 0.812 62.066 61.300 -0.077 0.000 1.374 218 I CB -0.195 37.766 38.000 -0.066 0.000 1.057 218 I HN 0.148 nan 8.210 nan 0.000 0.413 219 I N 0.458 120.968 120.570 -0.100 0.000 2.264 219 I HA -0.264 3.916 4.170 0.016 0.000 0.248 219 I C 2.550 178.636 176.117 -0.053 0.000 1.111 219 I CA 1.142 62.400 61.300 -0.071 0.000 1.382 219 I CB -0.403 37.541 38.000 -0.093 0.000 1.060 219 I HN 0.255 nan 8.210 nan 0.000 0.418 220 E N 0.817 120.976 120.200 -0.068 0.000 2.038 220 E HA -0.200 4.159 4.350 0.016 0.000 0.195 220 E C 2.331 178.911 176.600 -0.033 0.000 1.000 220 E CA 1.896 58.269 56.400 -0.045 0.000 0.803 220 E CB -0.625 29.045 29.700 -0.051 0.000 0.750 220 E HN 0.545 nan 8.360 nan 0.000 0.448 221 S N 0.483 116.162 115.700 -0.036 0.000 2.474 221 S HA -0.050 4.429 4.470 0.016 0.000 0.235 221 S C 1.485 176.072 174.600 -0.022 0.000 0.997 221 S CA 0.207 58.391 58.200 -0.027 0.000 0.949 221 S CB -0.370 62.813 63.200 -0.028 0.000 0.766 221 S HN 0.072 nan 8.310 nan 0.000 0.517 222 I N 0.000 120.557 120.570 -0.022 0.000 2.984 222 I HA 0.000 4.179 4.170 0.016 0.000 0.288 222 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 222 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494