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 1b12_1_B DATA FIRST_RESID 79 DATA SEQUENCE FIYEPFQIPS GSMMPTLLIG DFILVEKFXX XXXXXXXXXX XXXXGHPKRG DATA SEQUENCE DIVVFKYPED PKLDYIKRAV GLPGDKVTYD PVSKELTIQP GcXXXXXcEN DATA SEQUENCE ALPVTYSNVE PSDFVQTFSR XXXXEATSGF FEVPKNETKE NGIRLSERKE DATA SEQUENCE TLGDVTHRIL TVPIAQDQVG MYYQQPGQQL ATWIVPPGQY FMMGDNRDNS DATA SEQUENCE ADSRYWGFVP EANLVGRATA IWMSFDXXXX XXXXXLRLSR IGGIH 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 79 F HA 0.000 nan 4.527 nan 0.000 0.279 79 F C 0.000 175.763 175.800 -0.062 0.000 0.967 79 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 79 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 80 I N 3.206 123.800 120.570 0.041 0.000 2.548 80 I HA 0.249 4.419 4.170 0.000 0.000 0.287 80 I C -1.341 174.747 176.117 -0.048 0.000 1.103 80 I CA -0.804 60.519 61.300 0.038 0.000 1.049 80 I CB 2.065 40.079 38.000 0.023 0.000 1.232 80 I HN 0.460 nan 8.210 nan 0.000 0.429 81 Y N 4.940 125.091 120.300 -0.249 0.000 2.613 81 Y HA 0.139 4.689 4.550 0.000 0.000 0.354 81 Y C 0.767 176.622 175.900 -0.075 0.000 1.063 81 Y CA -0.467 57.335 58.100 -0.498 0.000 1.384 81 Y CB -0.066 37.632 38.460 -1.271 0.000 1.199 81 Y HN 0.377 nan 8.280 nan 0.000 0.517 82 E N 5.937 126.266 120.200 0.215 0.000 2.558 82 E HA -0.060 4.290 4.350 0.000 0.000 0.255 82 E C -1.650 174.997 176.600 0.079 0.000 0.968 82 E CA -1.255 55.074 56.400 -0.119 0.000 0.939 82 E CB 0.587 30.030 29.700 -0.428 0.000 0.921 82 E HN 0.425 nan 8.360 nan 0.000 0.477 83 P HA 0.004 nan 4.420 nan 0.000 0.249 83 P C -0.333 177.112 177.300 0.243 0.000 1.229 83 P CA 0.330 63.553 63.100 0.204 0.000 0.788 83 P CB 0.005 31.824 31.700 0.199 0.000 1.072 84 F N -1.518 118.604 119.950 0.287 0.000 2.522 84 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 84 F C 0.313 175.921 175.800 -0.320 0.000 1.077 84 F CA -1.888 56.138 58.000 0.043 0.000 0.944 84 F CB 0.466 39.471 39.000 0.007 0.000 1.175 84 F HN -0.345 nan 8.300 nan 0.000 0.468 85 Q N 1.910 121.446 119.800 -0.440 0.000 2.394 85 Q HA 0.316 4.656 4.340 0.000 0.000 0.248 85 Q C -0.285 175.553 176.000 -0.269 0.000 0.992 85 Q CA -0.768 54.584 55.803 -0.752 0.000 0.888 85 Q CB 1.218 29.571 28.738 -0.641 0.000 1.257 85 Q HN 0.487 nan 8.270 nan 0.000 0.462 86 I N 4.537 124.939 120.570 -0.281 0.000 2.587 86 I HA -0.047 4.123 4.170 0.000 0.000 0.284 86 I C -1.272 174.747 176.117 -0.164 0.000 1.134 86 I CA -1.416 59.787 61.300 -0.162 0.000 1.410 86 I CB 0.459 38.356 38.000 -0.172 0.000 1.392 86 I HN 0.568 nan 8.210 nan 0.000 0.545 87 P HA 0.024 nan 4.420 nan 0.000 0.230 87 P C 0.145 177.362 177.300 -0.137 0.000 1.168 87 P CA 0.444 63.465 63.100 -0.132 0.000 0.793 87 P CB 0.769 32.394 31.700 -0.125 0.000 0.851 88 S N -0.999 114.603 115.700 -0.164 0.000 2.632 88 S HA 0.580 5.050 4.470 0.000 0.000 0.289 88 S C 0.831 175.323 174.600 -0.180 0.000 1.115 88 S CA -0.360 57.749 58.200 -0.151 0.000 0.889 88 S CB 1.664 64.757 63.200 -0.179 0.000 1.116 88 S HN 0.034 nan 8.310 nan 0.000 0.486 89 G N 0.653 109.359 108.800 -0.157 0.000 3.448 89 G HA2 0.129 4.089 3.960 0.000 0.000 0.261 89 G HA3 0.129 4.089 3.960 0.000 0.000 0.261 89 G C 0.976 175.657 174.900 -0.366 0.000 1.173 89 G CA 0.222 45.114 45.100 -0.347 0.000 0.835 89 G HN 0.695 nan 8.290 nan 0.000 0.534 90 S N -0.415 115.145 115.700 -0.232 0.000 2.555 90 S HA 0.075 4.545 4.470 0.000 0.000 0.230 90 S C 1.696 176.191 174.600 -0.175 0.000 0.978 90 S CA 0.399 58.490 58.200 -0.181 0.000 0.934 90 S CB -0.087 63.026 63.200 -0.145 0.000 0.766 90 S HN 0.139 nan 8.310 nan 0.000 0.533 91 M N 0.905 120.381 119.600 -0.207 0.000 2.484 91 M HA 0.453 4.933 4.480 0.000 0.000 0.307 91 M C -0.089 176.088 176.300 -0.204 0.000 1.149 91 M CA -0.018 55.183 55.300 -0.164 0.000 0.972 91 M CB -0.528 31.991 32.600 -0.134 0.000 1.400 91 M HN 0.386 nan 8.290 nan 0.000 0.508 92 M N 2.171 121.578 119.600 -0.322 0.000 2.245 92 M HA 0.050 4.530 4.480 0.000 0.000 0.330 92 M C -1.120 175.032 176.300 -0.248 0.000 1.098 92 M CA -0.537 54.513 55.300 -0.416 0.000 1.172 92 M CB 0.352 32.492 32.600 -0.767 0.000 1.467 92 M HN -0.145 nan 8.290 nan 0.000 0.454 93 P HA 0.055 nan 4.420 nan 0.000 0.255 93 P C 0.614 177.857 177.300 -0.096 0.000 1.248 93 P CA 0.655 63.647 63.100 -0.180 0.000 0.807 93 P CB -0.027 31.712 31.700 0.064 0.000 1.150 94 T N 0.350 114.853 114.554 -0.084 0.000 2.708 94 T HA -0.029 4.322 4.350 0.000 0.000 0.266 94 T C 0.941 175.583 174.700 -0.096 0.000 1.037 94 T CA 1.066 63.122 62.100 -0.074 0.000 1.146 94 T CB -0.247 68.584 68.868 -0.062 0.000 0.865 94 T HN 0.100 nan 8.240 nan 0.000 0.435 95 L N 1.162 122.305 121.223 -0.132 0.000 2.385 95 L HA 0.540 4.880 4.340 0.000 0.000 0.273 95 L C -0.900 175.850 176.870 -0.200 0.000 0.990 95 L CA -0.745 54.013 54.840 -0.138 0.000 0.821 95 L CB 2.215 44.197 42.059 -0.128 0.000 1.279 95 L HN 0.081 nan 8.230 nan 0.000 0.412 96 L N 3.095 124.210 121.223 -0.180 0.000 2.322 96 L HA 0.547 4.887 4.340 0.000 0.000 0.269 96 L C -0.069 176.686 176.870 -0.192 0.000 1.012 96 L CA -1.001 53.705 54.840 -0.223 0.000 0.815 96 L CB 2.401 44.369 42.059 -0.152 0.000 1.295 96 L HN 0.445 nan 8.230 nan 0.000 0.438 97 I N 1.678 122.129 120.570 -0.199 0.000 2.741 97 I HA 0.050 4.220 4.170 0.000 0.000 0.288 97 I C 1.200 177.222 176.117 -0.159 0.000 1.192 97 I CA 1.321 62.519 61.300 -0.170 0.000 1.426 97 I CB 0.329 38.245 38.000 -0.140 0.000 1.367 97 I HN 0.985 nan 8.210 nan 0.000 0.563 98 G N 3.871 112.556 108.800 -0.191 0.000 2.218 98 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 98 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 98 G C 0.010 174.776 174.900 -0.224 0.000 0.994 98 G CA -0.522 44.470 45.100 -0.180 0.000 0.637 98 G HN 0.555 nan 8.290 nan 0.000 0.505 99 D N 0.180 120.453 120.400 -0.213 0.000 2.372 99 D HA 0.564 5.204 4.640 0.000 0.000 0.243 99 D C -0.136 175.963 176.300 -0.334 0.000 1.121 99 D CA 0.386 54.290 54.000 -0.161 0.000 0.898 99 D CB 0.493 41.225 40.800 -0.113 0.000 1.202 99 D HN 0.076 nan 8.370 nan 0.000 0.428 100 F N 1.281 121.043 119.950 -0.313 0.000 2.467 100 F HA 0.393 4.920 4.527 -0.000 0.000 0.336 100 F C 0.587 176.208 175.800 -0.298 0.000 1.123 100 F CA -0.994 56.731 58.000 -0.458 0.000 0.964 100 F CB 0.954 39.293 39.000 -1.101 0.000 1.136 100 F HN 0.130 nan 8.300 nan 0.000 0.447 101 I N 1.293 121.931 120.570 0.113 0.000 2.750 101 I HA 0.696 4.866 4.170 0.000 0.000 0.308 101 I C -1.474 174.832 176.117 0.315 0.000 1.016 101 I CA -1.275 60.145 61.300 0.200 0.000 1.098 101 I CB 1.992 40.029 38.000 0.062 0.000 1.279 101 I HN 0.408 nan 8.210 nan 0.000 0.454 102 L N 4.850 126.165 121.223 0.152 0.000 2.272 102 L HA 0.578 4.918 4.340 0.000 0.000 0.289 102 L C -0.778 176.054 176.870 -0.064 0.000 1.032 102 L CA -0.238 54.547 54.840 -0.091 0.000 0.810 102 L CB 1.406 43.321 42.059 -0.240 0.000 1.205 102 L HN 0.511 nan 8.230 nan 0.000 0.422 103 V N 4.840 124.702 119.914 -0.086 0.000 2.495 103 V HA 0.416 4.536 4.120 0.000 0.000 0.298 103 V C -0.278 175.695 176.094 -0.202 0.000 1.031 103 V CA -0.722 61.510 62.300 -0.114 0.000 0.871 103 V CB 1.660 33.442 31.823 -0.069 0.000 0.988 103 V HN 0.782 nan 8.190 nan 0.000 0.432 104 E N 4.748 124.761 120.200 -0.312 0.000 2.073 104 E HA 0.342 4.692 4.350 0.000 0.000 0.269 104 E C -0.370 175.914 176.600 -0.526 0.000 0.917 104 E CA -0.645 55.450 56.400 -0.509 0.000 0.757 104 E CB 0.757 30.133 29.700 -0.541 0.000 1.111 104 E HN 0.565 nan 8.360 nan 0.000 0.410 105 K N 3.035 123.185 120.400 -0.417 0.000 2.380 105 K HA 0.093 4.413 4.320 0.000 0.000 0.267 105 K C -0.170 176.219 176.600 -0.352 0.000 0.990 105 K CA -0.041 56.042 56.287 -0.341 0.000 0.946 105 K CB 0.469 32.870 32.500 -0.165 0.000 0.937 105 K HN 0.327 nan 8.250 nan 0.000 0.491 124 H N 0.252 119.278 119.070 -0.074 0.000 2.768 124 H HA 0.541 5.097 4.556 0.000 0.000 0.371 124 H C -2.140 173.061 175.328 -0.212 0.000 1.151 124 H CA -1.026 54.858 56.048 -0.272 0.000 1.165 124 H CB 2.365 32.080 29.762 -0.080 0.000 1.722 124 H HN 0.443 nan 8.280 nan 0.000 0.543 125 P HA 0.157 nan 4.420 nan 0.000 0.272 125 P C -0.496 176.831 177.300 0.046 0.000 1.223 125 P CA -0.377 62.702 63.100 -0.035 0.000 0.784 125 P CB 1.723 33.285 31.700 -0.230 0.000 0.923 126 K N 1.372 121.830 120.400 0.096 0.000 2.095 126 K HA 0.382 4.702 4.320 0.000 0.000 0.252 126 K C 0.600 177.249 176.600 0.081 0.000 0.977 126 K CA -0.875 55.465 56.287 0.089 0.000 0.900 126 K CB 1.205 33.756 32.500 0.086 0.000 1.060 126 K HN 0.315 nan 8.250 nan 0.000 0.449 127 R N 0.272 120.822 120.500 0.084 0.000 2.570 127 R HA -0.020 4.320 4.340 0.000 0.000 0.277 127 R C 0.828 177.171 176.300 0.073 0.000 1.039 127 R CA 1.524 57.675 56.100 0.085 0.000 1.065 127 R CB 0.176 30.526 30.300 0.083 0.000 0.964 127 R HN 1.038 nan 8.270 nan 0.000 0.428 128 G N 2.490 111.326 108.800 0.061 0.000 2.195 128 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 128 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 128 G C -0.139 174.772 174.900 0.018 0.000 0.984 128 G CA 0.039 45.160 45.100 0.035 0.000 0.633 128 G HN 0.604 nan 8.290 nan 0.000 0.525 129 D N 0.405 120.831 120.400 0.044 0.000 2.443 129 D HA 0.385 5.026 4.640 0.000 0.000 0.239 129 D C 1.040 177.362 176.300 0.037 0.000 1.136 129 D CA 0.140 54.174 54.000 0.057 0.000 0.879 129 D CB 0.587 41.447 40.800 0.100 0.000 1.195 129 D HN 0.339 nan 8.370 nan 0.000 0.443 130 I N 2.334 122.924 120.570 0.034 0.000 2.301 130 I HA 0.117 4.287 4.170 0.000 0.000 0.292 130 I C -0.237 175.925 176.117 0.076 0.000 1.046 130 I CA -0.530 60.787 61.300 0.028 0.000 1.282 130 I CB 0.805 38.804 38.000 -0.001 0.000 1.409 130 I HN -0.115 nan 8.210 nan 0.000 0.484 131 V N 7.399 127.398 119.914 0.141 0.000 2.513 131 V HA 0.367 4.487 4.120 0.000 0.000 0.299 131 V C 0.104 176.392 176.094 0.325 0.000 1.035 131 V CA -0.765 61.676 62.300 0.235 0.000 0.889 131 V CB 2.169 34.138 31.823 0.242 0.000 0.988 131 V HN 0.342 nan 8.190 nan 0.000 0.440 132 V N 5.973 126.039 119.914 0.253 0.000 2.439 132 V HA 0.648 4.768 4.120 0.000 0.000 0.282 132 V C -0.372 175.918 176.094 0.328 0.000 1.039 132 V CA -0.243 62.170 62.300 0.188 0.000 0.913 132 V CB 0.807 32.680 31.823 0.083 0.000 0.983 132 V HN 0.819 nan 8.190 nan 0.000 0.460 133 F N 2.259 122.285 119.950 0.126 0.000 2.686 133 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 133 F C -0.738 175.112 175.800 0.083 0.000 1.128 133 F CA -1.553 56.513 58.000 0.110 0.000 0.946 133 F CB 1.410 40.477 39.000 0.112 0.000 1.336 133 F HN 0.161 nan 8.300 nan 0.000 0.457 134 K N 1.787 122.288 120.400 0.168 0.000 2.339 134 K HA 0.094 4.414 4.320 0.000 0.000 0.286 134 K C -1.071 175.545 176.600 0.026 0.000 1.050 134 K CA -0.485 55.816 56.287 0.024 0.000 0.956 134 K CB 0.869 33.390 32.500 0.035 0.000 0.990 134 K HN 0.782 nan 8.250 nan 0.000 0.475 135 Y N 6.493 126.558 120.300 -0.391 0.000 2.770 135 Y HA -0.021 4.530 4.550 0.001 0.000 0.342 135 Y C -1.324 174.290 175.900 -0.477 0.000 1.221 135 Y CA -2.010 55.676 58.100 -0.689 0.000 1.560 135 Y CB 0.276 38.127 38.460 -1.015 0.000 1.213 135 Y HN 0.505 nan 8.280 nan 0.000 0.525 136 P HA -0.226 nan 4.420 nan 0.000 0.217 136 P C 0.684 177.566 177.300 -0.696 0.000 1.148 136 P CA 1.676 64.463 63.100 -0.523 0.000 0.828 136 P CB 0.542 32.014 31.700 -0.381 0.000 0.783 137 E N -0.691 118.734 120.200 -1.293 0.000 2.216 137 E HA -0.041 4.309 4.350 0.000 0.000 0.192 137 E C 0.776 176.961 176.600 -0.692 0.000 0.988 137 E CA 0.855 56.656 56.400 -0.999 0.000 0.834 137 E CB -0.333 28.646 29.700 -1.203 0.000 0.772 137 E HN 0.211 nan 8.360 nan 0.000 0.479 138 D N -1.335 118.626 120.400 -0.731 0.000 2.586 138 D HA 0.130 4.770 4.640 0.000 0.000 0.254 138 D C -2.288 173.906 176.300 -0.176 0.000 1.248 138 D CA -1.808 52.034 54.000 -0.263 0.000 0.843 138 D CB 0.829 41.612 40.800 -0.029 0.000 1.332 138 D HN -0.193 nan 8.370 nan 0.000 0.523 139 P HA -0.156 nan 4.420 nan 0.000 0.223 139 P C 1.359 178.620 177.300 -0.066 0.000 1.140 139 P CA 0.714 63.747 63.100 -0.112 0.000 0.783 139 P CB 0.433 32.076 31.700 -0.095 0.000 0.759 140 K N -0.801 119.563 120.400 -0.059 0.000 2.116 140 K HA 0.062 4.382 4.320 0.000 0.000 0.203 140 K C 0.832 177.405 176.600 -0.046 0.000 1.052 140 K CA 0.532 56.791 56.287 -0.046 0.000 0.952 140 K CB -0.398 32.078 32.500 -0.041 0.000 0.729 140 K HN 0.262 nan 8.250 nan 0.000 0.446 141 L N 2.291 123.499 121.223 -0.024 0.000 2.305 141 L HA 0.159 4.499 4.340 0.000 0.000 0.281 141 L C 0.075 176.930 176.870 -0.026 0.000 1.085 141 L CA -0.458 54.374 54.840 -0.013 0.000 0.813 141 L CB 0.801 42.894 42.059 0.056 0.000 1.157 141 L HN -0.080 nan 8.230 nan 0.000 0.436 142 D N 1.593 121.957 120.400 -0.060 0.000 2.210 142 D HA 0.322 4.962 4.640 0.000 0.000 0.249 142 D C -0.860 175.403 176.300 -0.061 0.000 1.062 142 D CA 0.086 54.028 54.000 -0.097 0.000 0.891 142 D CB 1.688 42.425 40.800 -0.104 0.000 1.186 142 D HN 0.176 nan 8.370 nan 0.000 0.432 143 Y N 0.689 120.612 120.300 -0.630 0.000 2.562 143 Y HA 0.530 5.080 4.550 0.001 0.000 0.343 143 Y C 0.105 175.603 175.900 -0.670 0.000 1.025 143 Y CA -0.946 56.708 58.100 -0.742 0.000 1.082 143 Y CB 1.506 39.324 38.460 -1.070 0.000 1.264 143 Y HN 0.164 nan 8.280 nan 0.000 0.478 144 I N 3.577 124.013 120.570 -0.224 0.000 2.478 144 I HA 0.409 4.579 4.170 0.000 0.000 0.287 144 I C -0.758 175.429 176.117 0.118 0.000 1.042 144 I CA -0.741 60.553 61.300 -0.009 0.000 1.067 144 I CB 1.510 39.482 38.000 -0.045 0.000 1.233 144 I HN 0.372 nan 8.210 nan 0.000 0.431 145 K N 4.475 125.063 120.400 0.313 0.000 2.499 145 K HA 0.522 4.842 4.320 0.000 0.000 0.277 145 K C -1.086 175.594 176.600 0.133 0.000 1.025 145 K CA -1.000 55.427 56.287 0.232 0.000 0.900 145 K CB 2.427 35.152 32.500 0.375 0.000 1.494 145 K HN 0.494 nan 8.250 nan 0.000 0.442 146 R N 0.462 120.981 120.500 0.031 0.000 2.294 146 R HA 0.477 4.818 4.340 0.000 0.000 0.319 146 R C -0.663 175.635 176.300 -0.004 0.000 0.984 146 R CA -0.296 55.791 56.100 -0.022 0.000 0.861 146 R CB 1.124 31.346 30.300 -0.131 0.000 1.104 146 R HN 0.690 nan 8.270 nan 0.000 0.451 147 A N 4.995 127.822 122.820 0.011 0.000 2.666 147 A HA 0.153 4.473 4.320 0.000 0.000 0.301 147 A C 1.112 178.747 177.584 0.086 0.000 1.470 147 A CA -0.424 51.635 52.037 0.036 0.000 1.159 147 A CB -0.134 18.869 19.000 0.004 0.000 1.116 147 A HN 0.767 nan 8.150 nan 0.000 0.548 148 V N 1.214 121.200 119.914 0.120 0.000 3.052 148 V HA 0.364 4.484 4.120 0.000 0.000 0.254 148 V C 0.908 177.110 176.094 0.179 0.000 1.100 148 V CA 0.845 63.236 62.300 0.152 0.000 1.112 148 V CB -0.527 31.402 31.823 0.176 0.000 0.738 148 V HN 0.774 nan 8.190 nan 0.000 0.469 149 G N 0.851 109.796 108.800 0.242 0.000 2.544 149 G HA2 0.677 4.637 3.960 0.000 0.000 0.313 149 G HA3 0.677 4.637 3.960 0.000 0.000 0.313 149 G C -1.055 173.967 174.900 0.203 0.000 1.316 149 G CA -0.645 44.581 45.100 0.211 0.000 0.944 149 G HN 0.272 nan 8.290 nan 0.000 0.489 150 L N 2.312 123.602 121.223 0.111 0.000 2.358 150 L HA 0.442 4.782 4.340 0.000 0.000 0.268 150 L C -2.085 174.703 176.870 -0.136 0.000 1.032 150 L CA -2.339 52.522 54.840 0.036 0.000 0.805 150 L CB 2.276 44.376 42.059 0.069 0.000 1.253 150 L HN 0.255 nan 8.230 nan 0.000 0.452 151 P HA -0.018 nan 4.420 nan 0.000 0.261 151 P C 0.646 177.839 177.300 -0.179 0.000 1.173 151 P CA 1.144 64.058 63.100 -0.311 0.000 0.760 151 P CB 0.469 31.951 31.700 -0.364 0.000 0.783 152 G N 2.028 110.732 108.800 -0.160 0.000 2.241 152 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 152 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 152 G C 0.018 174.880 174.900 -0.063 0.000 0.998 152 G CA -0.217 44.822 45.100 -0.102 0.000 0.621 152 G HN 0.505 nan 8.290 nan 0.000 0.519 153 D N 0.880 121.250 120.400 -0.050 0.000 2.414 153 D HA 0.423 5.063 4.640 0.000 0.000 0.242 153 D C 0.491 176.791 176.300 0.000 0.000 1.129 153 D CA 0.330 54.323 54.000 -0.012 0.000 0.885 153 D CB 1.114 41.922 40.800 0.014 0.000 1.198 153 D HN 0.435 nan 8.370 nan 0.000 0.437 154 K N 1.916 122.319 120.400 0.006 0.000 2.281 154 K HA 0.377 4.697 4.320 0.000 0.000 0.272 154 K C -1.349 175.260 176.600 0.015 0.000 1.048 154 K CA -0.608 55.687 56.287 0.012 0.000 0.898 154 K CB 0.641 33.141 32.500 -0.000 0.000 1.128 154 K HN 0.101 nan 8.250 nan 0.000 0.460 155 V N 3.946 123.868 119.914 0.014 0.000 2.398 155 V HA 0.316 4.436 4.120 0.000 0.000 0.286 155 V C -0.361 175.770 176.094 0.061 0.000 1.026 155 V CA -0.560 61.736 62.300 -0.006 0.000 0.868 155 V CB 1.730 33.419 31.823 -0.223 0.000 0.982 155 V HN 0.813 nan 8.190 nan 0.000 0.443 156 T N 4.850 119.457 114.554 0.087 0.000 2.824 156 T HA 0.479 4.829 4.350 0.000 0.000 0.282 156 T C -1.305 173.537 174.700 0.236 0.000 0.993 156 T CA -0.318 61.838 62.100 0.095 0.000 0.967 156 T CB 1.081 69.963 68.868 0.023 0.000 0.960 156 T HN 0.502 nan 8.240 nan 0.000 0.441 157 Y N 2.917 123.311 120.300 0.157 0.000 2.335 157 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 157 Y C -0.491 175.495 175.900 0.143 0.000 0.977 157 Y CA -1.622 56.596 58.100 0.198 0.000 1.114 157 Y CB 1.106 39.759 38.460 0.322 0.000 1.182 157 Y HN 0.523 nan 8.280 nan 0.000 0.463 158 D N 8.710 128.906 120.400 -0.341 0.000 2.396 158 D HA 0.245 4.885 4.640 0.000 0.000 0.225 158 D C -1.901 174.063 176.300 -0.559 0.000 1.121 158 D CA -2.613 51.200 54.000 -0.311 0.000 0.853 158 D CB 1.636 42.300 40.800 -0.226 0.000 1.043 158 D HN 0.355 nan 8.370 nan 0.000 0.500 159 P HA -0.135 nan 4.420 nan 0.000 0.220 159 P C 1.360 178.586 177.300 -0.124 0.000 1.148 159 P CA 0.384 63.395 63.100 -0.148 0.000 0.803 159 P CB 0.584 32.321 31.700 0.062 0.000 0.782 160 V N 1.487 121.323 119.914 -0.131 0.000 2.255 160 V HA -0.152 3.969 4.120 0.000 0.000 0.243 160 V C 2.827 178.852 176.094 -0.115 0.000 1.038 160 V CA 2.632 64.877 62.300 -0.092 0.000 1.008 160 V CB -1.565 30.212 31.823 -0.076 0.000 0.645 160 V HN 0.297 nan 8.190 nan 0.000 0.449 161 S N -1.211 114.388 115.700 -0.168 0.000 2.528 161 S HA 0.006 4.476 4.470 0.000 0.000 0.219 161 S C 0.861 175.314 174.600 -0.245 0.000 0.985 161 S CA 0.190 58.281 58.200 -0.182 0.000 0.914 161 S CB -0.365 62.721 63.200 -0.190 0.000 0.776 161 S HN 0.602 nan 8.310 nan 0.000 0.526 162 K N 0.972 121.176 120.400 -0.327 0.000 3.150 162 K HA -0.150 4.170 4.320 0.000 0.000 0.267 162 K C -0.938 175.478 176.600 -0.306 0.000 1.028 162 K CA 0.863 56.949 56.287 -0.335 0.000 0.753 162 K CB -1.769 30.723 32.500 -0.013 0.000 1.288 162 K HN 0.681 nan 8.250 nan 0.000 0.473 163 E N 0.264 120.205 120.200 -0.433 0.000 2.256 163 E HA 0.482 4.832 4.350 0.000 0.000 0.267 163 E C -0.400 176.227 176.600 0.045 0.000 0.892 163 E CA -0.962 55.235 56.400 -0.340 0.000 0.775 163 E CB 1.781 31.154 29.700 -0.545 0.000 1.207 163 E HN 0.071 nan 8.360 nan 0.000 0.420 164 L N 1.195 122.644 121.223 0.377 0.000 2.343 164 L HA 0.478 4.818 4.340 0.000 0.000 0.275 164 L C -0.110 176.915 176.870 0.257 0.000 1.056 164 L CA -0.286 54.771 54.840 0.361 0.000 0.804 164 L CB 1.730 44.022 42.059 0.389 0.000 1.203 164 L HN 0.468 nan 8.230 nan 0.000 0.440 165 T N 3.428 118.088 114.554 0.177 0.000 2.848 165 T HA 0.643 4.993 4.350 0.000 0.000 0.285 165 T C -0.575 174.184 174.700 0.097 0.000 0.995 165 T CA -0.304 61.868 62.100 0.118 0.000 0.970 165 T CB 1.196 70.109 68.868 0.075 0.000 0.976 165 T HN 0.258 nan 8.240 nan 0.000 0.441 166 I N 3.032 123.649 120.570 0.078 0.000 2.499 166 I HA 0.368 4.538 4.170 0.000 0.000 0.288 166 I C -0.727 175.414 176.117 0.040 0.000 1.048 166 I CA -0.860 60.476 61.300 0.059 0.000 1.062 166 I CB 2.399 40.440 38.000 0.069 0.000 1.238 166 I HN 0.426 nan 8.210 nan 0.000 0.426 167 Q N 7.265 127.080 119.800 0.026 0.000 2.381 167 Q HA 0.406 4.746 4.340 0.000 0.000 0.263 167 Q C -2.531 173.474 176.000 0.009 0.000 1.030 167 Q CA -1.567 54.245 55.803 0.015 0.000 0.772 167 Q CB 2.020 30.763 28.738 0.008 0.000 1.232 167 Q HN 0.267 nan 8.270 nan 0.000 0.476 168 P HA 0.070 nan 4.420 nan 0.000 0.272 168 P C 0.184 177.479 177.300 -0.008 0.000 1.240 168 P CA 0.055 63.156 63.100 0.002 0.000 0.791 168 P CB 0.625 32.329 31.700 0.007 0.000 0.978 169 G N -0.088 108.701 108.800 -0.018 0.000 2.393 169 G HA2 -0.241 3.719 3.960 0.000 0.000 0.299 169 G HA3 -0.241 3.719 3.960 0.000 0.000 0.299 169 G C 0.107 174.993 174.900 -0.025 0.000 0.990 169 G CA -0.189 44.896 45.100 -0.025 0.000 1.118 169 G HN 0.612 nan 8.290 nan 0.000 0.513 177 E N 1.380 121.577 120.200 -0.005 0.000 2.562 177 E HA 0.187 4.537 4.350 0.000 0.000 0.214 177 E C -0.007 176.593 176.600 -0.000 0.000 0.979 177 E CA -0.385 56.013 56.400 -0.003 0.000 1.002 177 E CB 0.393 30.091 29.700 -0.004 0.000 1.048 177 E HN 0.690 nan 8.360 nan 0.000 0.488 178 N N 1.607 120.307 118.700 0.001 0.000 2.472 178 N HA 0.522 5.262 4.740 0.000 0.000 0.289 178 N C -0.908 174.607 175.510 0.008 0.000 1.156 178 N CA -0.414 52.639 53.050 0.004 0.000 0.940 178 N CB 1.757 40.246 38.487 0.004 0.000 1.200 178 N HN 0.188 nan 8.380 nan 0.000 0.511 179 A N 0.732 123.559 122.820 0.012 0.000 2.356 179 A HA 0.527 4.847 4.320 0.000 0.000 0.323 179 A C -0.857 176.739 177.584 0.020 0.000 1.119 179 A CA -0.654 51.394 52.037 0.018 0.000 0.790 179 A CB 1.007 20.019 19.000 0.020 0.000 1.273 179 A HN 0.563 nan 8.150 nan 0.000 0.452 180 L N 2.414 123.653 121.223 0.027 0.000 2.292 180 L HA 0.474 4.815 4.340 0.000 0.000 0.284 180 L C -2.388 174.498 176.870 0.028 0.000 1.065 180 L CA -1.811 53.046 54.840 0.028 0.000 0.806 180 L CB 1.075 43.156 42.059 0.036 0.000 1.175 180 L HN 0.381 nan 8.230 nan 0.000 0.431 181 P HA 0.144 nan 4.420 nan 0.000 0.271 181 P C -1.041 176.261 177.300 0.004 0.000 1.233 181 P CA -0.078 63.030 63.100 0.013 0.000 0.764 181 P CB 0.755 32.459 31.700 0.007 0.000 0.825 182 V N 4.100 124.018 119.914 0.006 0.000 2.443 182 V HA 0.498 4.618 4.120 0.000 0.000 0.293 182 V C 0.159 176.207 176.094 -0.076 0.000 1.021 182 V CA -0.336 61.941 62.300 -0.038 0.000 0.848 182 V CB 1.938 33.784 31.823 0.038 0.000 0.998 182 V HN 0.666 nan 8.190 nan 0.000 0.424 183 T N 1.547 115.971 114.554 -0.216 0.000 2.907 183 T HA 0.810 5.160 4.350 0.000 0.000 0.292 183 T C -1.251 173.195 174.700 -0.423 0.000 1.043 183 T CA -0.754 61.245 62.100 -0.170 0.000 1.003 183 T CB 1.984 70.817 68.868 -0.059 0.000 1.084 183 T HN 0.278 nan 8.240 nan 0.000 0.483 184 Y N 0.675 120.982 120.300 0.011 0.000 2.462 184 Y HA 0.593 5.143 4.550 0.000 0.000 0.346 184 Y C 0.935 176.837 175.900 0.005 0.000 0.976 184 Y CA -0.857 57.245 58.100 0.004 0.000 1.044 184 Y CB 2.340 40.806 38.460 0.011 0.000 1.230 184 Y HN 1.029 nan 8.280 nan 0.000 0.455 185 S N 1.451 117.230 115.700 0.132 0.000 2.681 185 S HA 0.357 4.827 4.470 0.000 0.000 0.270 185 S C -0.158 174.502 174.600 0.100 0.000 1.209 185 S CA -1.043 57.208 58.200 0.085 0.000 0.988 185 S CB 0.558 63.789 63.200 0.052 0.000 1.006 185 S HN 0.628 nan 8.310 nan 0.000 0.558 186 N N 0.277 119.018 118.700 0.067 0.000 2.441 186 N HA 0.161 4.901 4.740 0.000 0.000 0.251 186 N C -0.441 175.103 175.510 0.058 0.000 1.242 186 N CA -0.102 52.982 53.050 0.057 0.000 0.898 186 N CB 0.490 39.002 38.487 0.041 0.000 1.100 186 N HN 0.481 nan 8.380 nan 0.000 0.443 187 V N 1.515 121.458 119.914 0.050 0.000 2.686 187 V HA 0.134 4.254 4.120 0.000 0.000 0.295 187 V C 0.585 176.707 176.094 0.046 0.000 1.055 187 V CA 0.158 62.488 62.300 0.050 0.000 1.050 187 V CB 0.601 32.448 31.823 0.039 0.000 0.984 187 V HN 0.786 nan 8.190 nan 0.000 0.482 188 E N 4.670 124.901 120.200 0.051 0.000 2.433 188 E HA 0.561 4.911 4.350 0.000 0.000 0.278 188 E C -3.170 173.462 176.600 0.053 0.000 0.976 188 E CA -2.496 53.931 56.400 0.046 0.000 0.793 188 E CB 2.059 31.784 29.700 0.041 0.000 1.311 188 E HN 0.308 nan 8.360 nan 0.000 0.460 189 P HA 0.003 nan 4.420 nan 0.000 0.268 189 P C -0.491 176.841 177.300 0.055 0.000 1.205 189 P CA 0.143 63.275 63.100 0.052 0.000 0.771 189 P CB 0.858 32.580 31.700 0.037 0.000 0.858 190 S N 1.221 116.968 115.700 0.079 0.000 2.719 190 S HA 0.307 4.777 4.470 0.000 0.000 0.285 190 S C 0.466 175.070 174.600 0.007 0.000 1.137 190 S CA -0.454 57.800 58.200 0.090 0.000 1.012 190 S CB 0.630 63.953 63.200 0.204 0.000 1.134 190 S HN 0.308 nan 8.310 nan 0.000 0.544 191 D N -0.205 120.117 120.400 -0.130 0.000 2.325 191 D HA 0.298 4.939 4.640 0.000 0.000 0.225 191 D C -0.944 174.970 176.300 -0.643 0.000 1.096 191 D CA 0.380 54.139 54.000 -0.401 0.000 0.844 191 D CB -0.206 40.238 40.800 -0.594 0.000 0.925 191 D HN 0.351 nan 8.370 nan 0.000 0.513 192 F N 0.078 120.064 119.950 0.060 0.000 2.532 192 F HA 0.400 4.927 4.527 0.001 0.000 0.321 192 F C 0.190 176.075 175.800 0.142 0.000 1.089 192 F CA -1.072 56.986 58.000 0.097 0.000 0.926 192 F CB 1.913 40.951 39.000 0.063 0.000 1.168 192 F HN -0.415 nan 8.300 nan 0.000 0.459 193 V N 2.277 122.421 119.914 0.384 0.000 2.540 193 V HA 0.415 4.535 4.120 0.000 0.000 0.302 193 V C -0.710 175.589 176.094 0.343 0.000 1.035 193 V CA -0.822 61.661 62.300 0.305 0.000 0.873 193 V CB 1.768 33.727 31.823 0.228 0.000 0.992 193 V HN 0.762 nan 8.190 nan 0.000 0.428 194 Q N 2.272 122.204 119.800 0.221 0.000 2.293 194 Q HA 0.576 4.916 4.340 0.000 0.000 0.261 194 Q C -0.964 174.964 176.000 -0.120 0.000 0.960 194 Q CA -0.332 55.435 55.803 -0.059 0.000 0.882 194 Q CB 1.680 30.349 28.738 -0.114 0.000 1.275 194 Q HN 0.803 nan 8.270 nan 0.000 0.445 195 T N 4.311 118.736 114.554 -0.216 0.000 2.812 195 T HA 0.491 4.841 4.350 0.000 0.000 0.282 195 T C -0.987 173.547 174.700 -0.276 0.000 0.990 195 T CA -0.331 61.732 62.100 -0.062 0.000 0.960 195 T CB 0.333 69.286 68.868 0.143 0.000 0.948 195 T HN 0.358 nan 8.240 nan 0.000 0.438 196 F N 1.736 121.680 119.950 -0.011 0.000 2.450 196 F HA 0.782 5.308 4.527 -0.002 0.000 0.328 196 F C 1.061 176.851 175.800 -0.016 0.000 1.068 196 F CA -0.449 57.532 58.000 -0.031 0.000 1.007 196 F CB 1.593 40.578 39.000 -0.026 0.000 1.251 196 F HN 0.680 nan 8.300 nan 0.000 0.492 197 S N -0.368 115.444 115.700 0.187 0.000 2.643 197 S HA 0.699 5.170 4.470 0.000 0.000 0.266 197 S C -0.968 173.678 174.600 0.077 0.000 1.130 197 S CA -1.448 56.812 58.200 0.100 0.000 0.817 197 S CB 1.135 64.368 63.200 0.054 0.000 1.107 197 S HN 0.639 nan 8.310 nan 0.000 0.471 204 A N 2.388 125.228 122.820 0.035 0.000 2.425 204 A HA 0.664 4.984 4.320 0.000 0.000 0.249 204 A C 0.133 177.756 177.584 0.065 0.000 1.084 204 A CA 0.400 52.474 52.037 0.061 0.000 0.781 204 A CB 1.247 20.288 19.000 0.068 0.000 1.019 204 A HN 0.432 nan 8.150 nan 0.000 0.490 205 T N -0.304 114.297 114.554 0.079 0.000 2.731 205 T HA 0.741 5.091 4.350 0.000 0.000 0.300 205 T C -0.744 173.930 174.700 -0.043 0.000 1.283 205 T CA 0.235 62.343 62.100 0.013 0.000 1.005 205 T CB 1.219 70.072 68.868 -0.024 0.000 1.420 205 T HN 2.011 nan 8.240 nan 0.000 0.503 206 S N -0.517 115.045 115.700 -0.230 0.000 2.611 206 S HA 0.831 5.301 4.470 0.000 0.000 0.268 206 S C -0.536 173.726 174.600 -0.563 0.000 1.156 206 S CA -0.379 57.525 58.200 -0.492 0.000 0.817 206 S CB 1.189 63.770 63.200 -1.032 0.000 1.122 206 S HN 1.305 nan 8.310 nan 0.000 0.466 207 G N -0.219 108.189 108.800 -0.653 0.000 2.619 207 G HA2 0.726 4.686 3.960 0.000 0.000 0.296 207 G HA3 0.726 4.686 3.960 0.000 0.000 0.296 207 G C -1.869 172.424 174.900 -1.012 0.000 1.334 207 G CA -0.788 43.875 45.100 -0.728 0.000 0.934 207 G HN 0.454 nan 8.290 nan 0.000 0.476 208 F N -0.197 119.375 119.950 -0.631 0.000 2.480 208 F HA 0.724 5.250 4.527 -0.001 0.000 0.329 208 F C -0.528 174.835 175.800 -0.728 0.000 1.091 208 F CA -0.747 56.977 58.000 -0.460 0.000 0.972 208 F CB 2.181 40.999 39.000 -0.303 0.000 1.150 208 F HN 0.199 nan 8.300 nan 0.000 0.467 209 F N 0.480 120.587 119.950 0.261 0.000 2.547 209 F HA 0.326 4.854 4.527 0.002 0.000 0.316 209 F C -0.114 175.809 175.800 0.206 0.000 1.121 209 F CA -1.095 57.010 58.000 0.175 0.000 0.911 209 F CB 1.851 40.891 39.000 0.066 0.000 1.179 209 F HN 0.397 nan 8.300 nan 0.000 0.443 210 E N 2.727 123.077 120.200 0.251 0.000 2.223 210 E HA 0.539 4.889 4.350 0.000 0.000 0.282 210 E C -1.536 175.045 176.600 -0.032 0.000 1.046 210 E CA -0.263 56.100 56.400 -0.061 0.000 0.857 210 E CB 0.823 30.453 29.700 -0.118 0.000 1.055 210 E HN 0.463 nan 8.360 nan 0.000 0.409 211 V N 6.661 126.519 119.914 -0.093 0.000 2.577 211 V HA 0.324 4.444 4.120 0.000 0.000 0.303 211 V C -2.250 173.794 176.094 -0.084 0.000 1.042 211 V CA -2.122 60.152 62.300 -0.045 0.000 0.872 211 V CB 1.613 33.443 31.823 0.011 0.000 0.998 211 V HN 0.796 nan 8.190 nan 0.000 0.423 212 P HA 0.082 nan 4.420 nan 0.000 0.265 212 P C 0.633 177.906 177.300 -0.045 0.000 1.187 212 P CA 0.166 63.229 63.100 -0.062 0.000 0.766 212 P CB 0.587 32.263 31.700 -0.041 0.000 0.820 213 K N 2.269 122.643 120.400 -0.044 0.000 2.209 213 K HA -0.141 4.179 4.320 0.000 0.000 0.204 213 K C 1.360 177.953 176.600 -0.012 0.000 1.048 213 K CA 1.356 57.629 56.287 -0.024 0.000 0.940 213 K CB -0.319 32.170 32.500 -0.019 0.000 0.729 213 K HN 0.599 nan 8.250 nan 0.000 0.451 214 N N 1.145 119.836 118.700 -0.015 0.000 2.398 214 N HA -0.072 4.668 4.740 0.000 0.000 0.188 214 N C -0.198 175.307 175.510 -0.009 0.000 1.122 214 N CA 0.223 53.268 53.050 -0.009 0.000 0.866 214 N CB 0.187 38.669 38.487 -0.009 0.000 0.970 214 N HN 0.366 nan 8.380 nan 0.000 0.462 215 E N 0.258 120.451 120.200 -0.011 0.000 2.445 215 E HA 0.426 4.776 4.350 0.000 0.000 0.273 215 E C -1.027 175.568 176.600 -0.008 0.000 0.961 215 E CA -0.984 55.409 56.400 -0.011 0.000 0.807 215 E CB 1.542 31.233 29.700 -0.015 0.000 1.362 215 E HN 0.060 nan 8.360 nan 0.000 0.453 216 T N -1.905 112.644 114.554 -0.009 0.000 2.916 216 T HA 0.535 4.886 4.350 0.000 0.000 0.292 216 T C -0.719 173.969 174.700 -0.019 0.000 1.064 216 T CA -1.042 61.054 62.100 -0.007 0.000 1.011 216 T CB 1.947 70.814 68.868 -0.002 0.000 1.152 216 T HN 0.523 nan 8.240 nan 0.000 0.510 217 K N 0.489 120.876 120.400 -0.021 0.000 2.221 217 K HA 0.336 4.656 4.320 0.000 0.000 0.258 217 K C 0.950 177.521 176.600 -0.048 0.000 0.944 217 K CA -0.558 55.696 56.287 -0.057 0.000 0.823 217 K CB 1.801 34.255 32.500 -0.076 0.000 1.113 217 K HN 0.751 nan 8.250 nan 0.000 0.431 218 E N 2.790 122.953 120.200 -0.062 0.000 2.049 218 E HA -0.173 4.177 4.350 0.000 0.000 0.198 218 E C -0.418 176.163 176.600 -0.032 0.000 1.007 218 E CA 1.764 58.138 56.400 -0.044 0.000 0.809 218 E CB 0.164 29.834 29.700 -0.051 0.000 0.749 218 E HN 0.542 nan 8.360 nan 0.000 0.450 219 N N -0.272 118.398 118.700 -0.050 0.000 2.342 219 N HA 0.553 5.293 4.740 0.000 0.000 0.293 219 N C -0.280 175.232 175.510 0.003 0.000 1.026 219 N CA 0.429 53.469 53.050 -0.016 0.000 0.857 219 N CB 1.771 40.246 38.487 -0.020 0.000 1.256 219 N HN 0.305 nan 8.380 nan 0.000 0.484 220 G N 0.350 109.189 108.800 0.065 0.000 2.359 220 G HA2 0.108 4.068 3.960 0.000 0.000 0.303 220 G HA3 0.108 4.068 3.960 0.000 0.000 0.303 220 G C -1.819 173.166 174.900 0.142 0.000 1.293 220 G CA -0.930 44.243 45.100 0.123 0.000 0.964 220 G HN 0.530 nan 8.290 nan 0.000 0.531 221 I N 0.035 120.718 120.570 0.189 0.000 2.498 221 I HA 0.688 4.858 4.170 0.000 0.000 0.290 221 I C 0.379 176.601 176.117 0.176 0.000 1.032 221 I CA -1.131 60.274 61.300 0.175 0.000 1.073 221 I CB 1.503 39.630 38.000 0.211 0.000 1.251 221 I HN 0.702 nan 8.210 nan 0.000 0.426 222 R N 6.577 127.161 120.500 0.140 0.000 2.370 222 R HA 0.310 4.650 4.340 0.000 0.000 0.309 222 R C -1.048 175.346 176.300 0.156 0.000 1.059 222 R CA -0.563 55.623 56.100 0.143 0.000 0.981 222 R CB 0.512 30.871 30.300 0.100 0.000 0.972 222 R HN 0.511 nan 8.270 nan 0.000 0.437 223 L N 2.685 124.025 121.223 0.195 0.000 2.452 223 L HA 0.176 4.516 4.340 0.000 0.000 0.267 223 L C 0.414 177.373 176.870 0.149 0.000 1.188 223 L CA 0.603 55.554 54.840 0.186 0.000 0.821 223 L CB 1.413 43.601 42.059 0.215 0.000 1.102 223 L HN 0.668 nan 8.230 nan 0.000 0.470 224 S N 0.832 116.608 115.700 0.126 0.000 2.687 224 S HA 0.682 5.152 4.470 0.000 0.000 0.283 224 S C -0.376 174.288 174.600 0.107 0.000 1.170 224 S CA -0.733 57.529 58.200 0.103 0.000 1.008 224 S CB 1.602 64.852 63.200 0.084 0.000 1.026 224 S HN 0.630 nan 8.310 nan 0.000 0.541 225 E N 0.306 120.563 120.200 0.094 0.000 2.408 225 E HA 0.749 5.099 4.350 0.000 0.000 0.275 225 E C -1.033 175.617 176.600 0.083 0.000 0.935 225 E CA -1.238 55.218 56.400 0.095 0.000 0.775 225 E CB 1.773 31.535 29.700 0.104 0.000 1.277 225 E HN 0.720 nan 8.360 nan 0.000 0.455 226 R N 0.448 120.999 120.500 0.085 0.000 2.728 226 R HA 0.461 4.801 4.340 0.000 0.000 0.274 226 R C -1.405 174.931 176.300 0.061 0.000 1.030 226 R CA -1.231 54.921 56.100 0.087 0.000 0.876 226 R CB 1.235 31.609 30.300 0.123 0.000 1.259 226 R HN 0.441 nan 8.270 nan 0.000 0.468 227 K N 0.786 121.209 120.400 0.039 0.000 2.130 227 K HA 0.203 4.524 4.320 0.000 0.000 0.268 227 K C -0.926 175.604 176.600 -0.116 0.000 0.983 227 K CA -0.533 55.724 56.287 -0.049 0.000 0.893 227 K CB 1.690 34.171 32.500 -0.032 0.000 1.066 227 K HN 0.530 nan 8.250 nan 0.000 0.450 228 E N 1.912 121.913 120.200 -0.333 0.000 2.199 228 E HA 0.196 4.546 4.350 0.000 0.000 0.265 228 E C -1.325 175.036 176.600 -0.398 0.000 0.882 228 E CA -0.578 55.512 56.400 -0.516 0.000 0.759 228 E CB 1.475 30.922 29.700 -0.422 0.000 1.148 228 E HN 0.372 nan 8.360 nan 0.000 0.412 229 T N 5.559 119.899 114.554 -0.356 0.000 2.788 229 T HA 0.335 4.685 4.350 0.000 0.000 0.296 229 T C -0.203 174.426 174.700 -0.118 0.000 1.009 229 T CA -0.491 61.516 62.100 -0.155 0.000 0.949 229 T CB 0.243 69.040 68.868 -0.118 0.000 0.946 229 T HN 0.394 nan 8.240 nan 0.000 0.453 230 L N 4.005 125.228 121.223 -0.001 0.000 2.287 230 L HA 0.497 4.837 4.340 0.000 0.000 0.280 230 L C 1.427 178.318 176.870 0.035 0.000 1.055 230 L CA -0.335 54.526 54.840 0.034 0.000 0.863 230 L CB 0.133 42.254 42.059 0.102 0.000 1.245 230 L HN 0.975 nan 8.230 nan 0.000 0.432 231 G N 3.278 112.088 108.800 0.016 0.000 2.675 231 G HA2 -0.394 3.566 3.960 0.000 0.000 0.312 231 G HA3 -0.394 3.566 3.960 0.000 0.000 0.312 231 G C 0.538 175.446 174.900 0.013 0.000 1.186 231 G CA 0.541 45.652 45.100 0.019 0.000 0.965 231 G HN 0.793 nan 8.290 nan 0.000 0.548 232 D N 0.385 120.798 120.400 0.021 0.000 2.431 232 D HA 0.311 4.951 4.640 0.000 0.000 0.213 232 D C 0.612 176.923 176.300 0.018 0.000 1.130 232 D CA 0.465 54.473 54.000 0.013 0.000 0.834 232 D CB 0.258 41.064 40.800 0.011 0.000 0.985 232 D HN 0.592 nan 8.370 nan 0.000 0.504 233 V N 1.244 121.186 119.914 0.045 0.000 2.347 233 V HA 0.352 4.472 4.120 0.000 0.000 0.280 233 V C 0.154 176.323 176.094 0.125 0.000 1.021 233 V CA -0.367 61.982 62.300 0.082 0.000 0.847 233 V CB 1.381 33.271 31.823 0.111 0.000 0.990 233 V HN 0.009 nan 8.190 nan 0.000 0.444 234 T N 5.180 119.805 114.554 0.118 0.000 2.794 234 T HA 0.710 5.060 4.350 0.000 0.000 0.280 234 T C -0.499 174.354 174.700 0.256 0.000 0.987 234 T CA -0.335 61.829 62.100 0.107 0.000 0.993 234 T CB 0.859 69.752 68.868 0.042 0.000 0.939 234 T HN 1.067 nan 8.240 nan 0.000 0.449 235 H N 0.148 119.278 119.070 0.100 0.000 2.960 235 H HA 0.721 5.277 4.556 0.000 0.000 0.323 235 H C -0.937 174.429 175.328 0.064 0.000 1.326 235 H CA -1.313 54.791 56.048 0.093 0.000 1.124 235 H CB 1.136 30.942 29.762 0.073 0.000 1.853 235 H HN 0.352 nan 8.280 nan 0.000 0.536 236 R N 0.316 120.842 120.500 0.042 0.000 2.674 236 R HA 0.635 4.975 4.340 0.000 0.000 0.266 236 R C -0.435 175.927 176.300 0.104 0.000 1.016 236 R CA -0.832 55.269 56.100 0.001 0.000 1.062 236 R CB 1.574 31.909 30.300 0.058 0.000 1.142 236 R HN 0.714 nan 8.270 nan 0.000 0.517 237 I N -1.677 118.937 120.570 0.073 0.000 2.865 237 I HA 0.514 4.684 4.170 0.000 0.000 0.302 237 I C -1.152 175.021 176.117 0.095 0.000 1.140 237 I CA -1.168 60.208 61.300 0.125 0.000 1.021 237 I CB 1.937 40.044 38.000 0.178 0.000 1.233 237 I HN 0.300 nan 8.210 nan 0.000 0.427 238 L N 2.842 124.109 121.223 0.073 0.000 2.330 238 L HA 0.777 5.118 4.340 0.000 0.000 0.271 238 L C -0.289 176.638 176.870 0.096 0.000 1.013 238 L CA -0.562 54.321 54.840 0.072 0.000 0.816 238 L CB 2.282 44.349 42.059 0.012 0.000 1.287 238 L HN 0.870 nan 8.230 nan 0.000 0.435 239 T N -1.427 113.194 114.554 0.113 0.000 2.909 239 T HA 0.584 4.934 4.350 0.000 0.000 0.299 239 T C -0.703 174.081 174.700 0.140 0.000 1.073 239 T CA -0.711 61.466 62.100 0.128 0.000 0.999 239 T CB 1.958 70.894 68.868 0.114 0.000 1.098 239 T HN 0.138 nan 8.240 nan 0.000 0.477 240 V N 4.270 124.278 119.914 0.158 0.000 2.348 240 V HA 0.282 4.402 4.120 0.000 0.000 0.270 240 V C -1.433 174.740 176.094 0.131 0.000 1.037 240 V CA -1.752 60.652 62.300 0.174 0.000 0.872 240 V CB 1.007 32.962 31.823 0.219 0.000 1.002 240 V HN 0.776 nan 8.190 nan 0.000 0.464 241 P HA -0.174 nan 4.420 nan 0.000 0.217 241 P C 1.351 178.689 177.300 0.063 0.000 1.151 241 P CA 1.447 64.595 63.100 0.079 0.000 0.849 241 P CB 0.106 31.850 31.700 0.074 0.000 0.787 242 I N -5.683 114.926 120.570 0.065 0.000 3.793 242 I HA 0.369 4.539 4.170 0.000 0.000 0.315 242 I C 0.676 176.814 176.117 0.035 0.000 1.275 242 I CA -0.363 60.960 61.300 0.037 0.000 1.214 242 I CB -0.213 37.796 38.000 0.016 0.000 1.018 242 I HN -0.245 nan 8.210 nan 0.000 0.439 243 A N 1.411 124.270 122.820 0.065 0.000 2.306 243 A HA 0.718 5.038 4.320 0.000 0.000 0.330 243 A C -0.515 177.122 177.584 0.088 0.000 1.146 243 A CA -0.407 51.675 52.037 0.076 0.000 0.827 243 A CB 1.258 20.325 19.000 0.113 0.000 1.178 243 A HN 0.489 nan 8.150 nan 0.000 0.490 244 Q N 1.160 121.014 119.800 0.090 0.000 2.284 244 Q HA 0.312 4.653 4.340 0.000 0.000 0.269 244 Q C -1.615 174.462 176.000 0.128 0.000 1.026 244 Q CA -0.749 55.113 55.803 0.099 0.000 0.831 244 Q CB 1.538 30.305 28.738 0.050 0.000 1.322 244 Q HN 0.769 nan 8.270 nan 0.000 0.419 245 D N 2.756 123.277 120.400 0.202 0.000 2.506 245 D HA -0.032 4.608 4.640 0.000 0.000 0.234 245 D C -0.559 175.780 176.300 0.065 0.000 1.143 245 D CA 0.869 55.017 54.000 0.247 0.000 0.871 245 D CB 0.668 41.718 40.800 0.417 0.000 1.190 245 D HN 0.374 nan 8.370 nan 0.000 0.459 246 Q N 1.069 120.894 119.800 0.042 0.000 2.430 246 Q HA 0.195 4.535 4.340 0.000 0.000 0.245 246 Q C 1.259 177.102 176.000 -0.262 0.000 1.021 246 Q CA -0.531 55.237 55.803 -0.057 0.000 0.867 246 Q CB 1.560 30.309 28.738 0.019 0.000 1.210 246 Q HN 0.419 nan 8.270 nan 0.000 0.487 247 V N 0.579 120.226 119.914 -0.446 0.000 2.688 247 V HA -0.142 3.978 4.120 0.000 0.000 0.256 247 V C 1.547 177.413 176.094 -0.379 0.000 1.084 247 V CA 2.160 63.983 62.300 -0.795 0.000 1.103 247 V CB -0.752 30.780 31.823 -0.486 0.000 0.688 247 V HN 0.816 nan 8.190 nan 0.000 0.480 248 G N -0.356 108.344 108.800 -0.167 0.000 2.559 248 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 248 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 248 G C 1.306 176.231 174.900 0.043 0.000 1.126 248 G CA 0.905 45.979 45.100 -0.044 0.000 0.778 248 G HN 0.466 nan 8.290 nan 0.000 0.543 249 M N -0.256 119.391 119.600 0.078 0.000 2.502 249 M HA 0.314 4.794 4.480 0.000 0.000 0.243 249 M C 0.057 176.632 176.300 0.458 0.000 1.130 249 M CA -0.600 54.860 55.300 0.266 0.000 1.055 249 M CB -0.432 32.375 32.600 0.345 0.000 1.457 249 M HN 0.036 nan 8.290 nan 0.000 0.488 250 Y N 0.287 120.694 120.300 0.178 0.000 2.330 250 Y HA 0.042 4.592 4.550 -0.000 0.000 0.341 250 Y C 0.358 176.387 175.900 0.215 0.000 1.278 250 Y CA -1.433 56.736 58.100 0.117 0.000 1.453 250 Y CB -0.347 38.195 38.460 0.136 0.000 1.342 250 Y HN 0.118 nan 8.280 nan 0.000 0.590 251 Y N 2.480 122.969 120.300 0.316 0.000 2.436 251 Y HA 0.240 4.790 4.550 -0.000 0.000 0.336 251 Y C -0.107 176.011 175.900 0.364 0.000 1.049 251 Y CA -0.874 57.382 58.100 0.260 0.000 1.294 251 Y CB 0.304 38.838 38.460 0.124 0.000 1.179 251 Y HN 0.558 nan 8.280 nan 0.000 0.520 252 Q N 6.470 126.074 119.800 -0.328 0.000 2.368 252 Q HA 0.216 4.557 4.340 0.000 0.000 0.256 252 Q C -0.852 174.761 176.000 -0.645 0.000 0.980 252 Q CA -0.711 54.868 55.803 -0.373 0.000 0.887 252 Q CB 0.868 29.515 28.738 -0.152 0.000 1.221 252 Q HN 0.857 nan 8.270 nan 0.000 0.458 253 Q N 5.132 124.571 119.800 -0.601 0.000 2.289 253 Q HA 0.200 4.540 4.340 0.000 0.000 0.273 253 Q C -2.126 173.808 176.000 -0.110 0.000 1.029 253 Q CA -1.721 53.915 55.803 -0.279 0.000 0.896 253 Q CB 0.618 29.418 28.738 0.104 0.000 1.182 253 Q HN 0.441 nan 8.270 nan 0.000 0.385 254 P HA -0.083 nan 4.420 nan 0.000 0.260 254 P C 0.257 177.553 177.300 -0.006 0.000 1.172 254 P CA 1.504 64.606 63.100 0.004 0.000 0.760 254 P CB 0.376 32.108 31.700 0.054 0.000 0.773 255 G N 1.349 110.133 108.800 -0.026 0.000 2.205 255 G HA2 -0.209 3.751 3.960 0.000 0.000 0.261 255 G HA3 -0.209 3.751 3.960 0.000 0.000 0.261 255 G C 0.095 174.963 174.900 -0.054 0.000 0.980 255 G CA -0.225 44.857 45.100 -0.030 0.000 0.632 255 G HN 0.532 nan 8.290 nan 0.000 0.533 256 Q N -0.163 119.586 119.800 -0.084 0.000 2.257 256 Q HA 0.660 5.000 4.340 0.000 0.000 0.262 256 Q C 0.170 176.071 176.000 -0.166 0.000 0.997 256 Q CA -0.720 55.006 55.803 -0.129 0.000 0.873 256 Q CB 1.534 30.172 28.738 -0.167 0.000 1.312 256 Q HN 0.344 nan 8.270 nan 0.000 0.450 257 Q N 0.397 120.093 119.800 -0.174 0.000 2.396 257 Q HA 0.316 4.656 4.340 0.000 0.000 0.221 257 Q C -0.470 175.380 176.000 -0.250 0.000 1.025 257 Q CA -0.107 55.595 55.803 -0.169 0.000 0.946 257 Q CB 0.538 29.193 28.738 -0.138 0.000 1.224 257 Q HN 0.513 nan 8.270 nan 0.000 0.539 258 L N 1.448 122.551 121.223 -0.199 0.000 2.485 258 L HA 0.117 4.458 4.340 0.000 0.000 0.275 258 L C 0.838 177.546 176.870 -0.270 0.000 1.207 258 L CA 0.809 55.528 54.840 -0.202 0.000 0.855 258 L CB 0.030 42.019 42.059 -0.116 0.000 1.114 258 L HN 0.945 nan 8.230 nan 0.000 0.485 259 A N 1.848 124.432 122.820 -0.393 0.000 3.021 259 A HA -0.165 4.155 4.320 0.000 0.000 0.257 259 A C 0.478 177.510 177.584 -0.920 0.000 1.277 259 A CA 1.218 52.934 52.037 -0.535 0.000 1.012 259 A CB -2.186 16.855 19.000 0.068 0.000 1.147 259 A HN 0.672 nan 8.150 nan 0.000 0.861 260 T N 0.507 114.404 114.554 -1.095 0.000 2.848 260 T HA 0.599 4.949 4.350 0.000 0.000 0.285 260 T C -0.739 173.501 174.700 -0.765 0.000 0.995 260 T CA -0.287 61.414 62.100 -0.665 0.000 0.970 260 T CB 1.160 69.833 68.868 -0.325 0.000 0.976 260 T HN 0.553 nan 8.240 nan 0.000 0.441 261 W N 3.129 124.357 121.300 -0.121 0.000 2.998 261 W HA 0.486 5.146 4.660 -0.000 0.000 0.335 261 W C -1.131 175.403 176.519 0.026 0.000 1.110 261 W CA -0.974 56.372 57.345 0.001 0.000 1.230 261 W CB 1.412 30.852 29.460 -0.034 0.000 1.405 261 W HN 0.317 nan 8.180 nan 0.000 0.493 262 I N 3.428 124.177 120.570 0.299 0.000 2.312 262 I HA 0.155 4.325 4.170 0.000 0.000 0.290 262 I C 0.264 176.390 176.117 0.014 0.000 1.008 262 I CA -0.975 60.390 61.300 0.109 0.000 1.226 262 I CB 0.927 38.950 38.000 0.038 0.000 1.371 262 I HN -0.057 nan 8.210 nan 0.000 0.468 263 V N 9.536 129.408 119.914 -0.070 0.000 2.446 263 V HA 0.123 4.243 4.120 0.000 0.000 0.276 263 V C -1.685 174.134 176.094 -0.459 0.000 1.030 263 V CA -1.119 60.967 62.300 -0.356 0.000 1.033 263 V CB 0.395 32.138 31.823 -0.133 0.000 0.993 263 V HN 0.599 nan 8.190 nan 0.000 0.477 264 P HA 0.190 nan 4.420 nan 0.000 0.270 264 P C -2.570 174.518 177.300 -0.353 0.000 1.223 264 P CA -1.555 61.286 63.100 -0.431 0.000 0.785 264 P CB -0.036 31.407 31.700 -0.430 0.000 0.923 265 P HA -0.045 nan 4.420 nan 0.000 0.267 265 P C 0.911 178.063 177.300 -0.247 0.000 1.200 265 P CA 0.988 63.949 63.100 -0.231 0.000 0.772 265 P CB -0.109 31.497 31.700 -0.156 0.000 0.855 266 G N 1.152 109.779 108.800 -0.288 0.000 2.168 266 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 266 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 266 G C 0.020 174.747 174.900 -0.289 0.000 0.977 266 G CA 0.185 45.141 45.100 -0.241 0.000 0.659 266 G HN 0.670 nan 8.290 nan 0.000 0.533 267 Q N -1.759 117.753 119.800 -0.481 0.000 2.528 267 Q HA 0.757 5.097 4.340 0.000 0.000 0.289 267 Q C -1.265 174.311 176.000 -0.706 0.000 1.091 267 Q CA -0.979 54.588 55.803 -0.393 0.000 0.797 267 Q CB 1.768 30.380 28.738 -0.209 0.000 1.466 267 Q HN 0.290 nan 8.270 nan 0.000 0.436 268 Y N -0.334 119.978 120.300 0.019 0.000 2.553 268 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 268 Y C -1.211 174.787 175.900 0.163 0.000 1.019 268 Y CA -0.849 57.280 58.100 0.047 0.000 1.032 268 Y CB 1.572 39.995 38.460 -0.060 0.000 1.284 268 Y HN 0.534 nan 8.280 nan 0.000 0.466 269 F N 4.501 124.552 119.950 0.168 0.000 2.385 269 F HA 0.554 5.081 4.527 -0.000 0.000 0.360 269 F C -0.906 174.835 175.800 -0.098 0.000 1.122 269 F CA -0.843 57.157 58.000 0.001 0.000 1.090 269 F CB 0.528 39.521 39.000 -0.012 0.000 1.150 269 F HN 0.281 nan 8.300 nan 0.000 0.472 270 M N 7.404 126.667 119.600 -0.561 0.000 2.363 270 M HA 0.485 4.965 4.480 0.000 0.000 0.343 270 M C -0.823 175.177 176.300 -0.500 0.000 1.165 270 M CA -0.266 54.806 55.300 -0.379 0.000 1.046 270 M CB 1.779 34.213 32.600 -0.276 0.000 1.648 270 M HN 0.620 nan 8.290 nan 0.000 0.452 271 M N 0.743 120.211 119.600 -0.220 0.000 2.433 271 M HA 0.546 5.026 4.480 0.000 0.000 0.290 271 M C 0.096 176.351 176.300 -0.075 0.000 1.173 271 M CA -0.667 54.514 55.300 -0.198 0.000 0.905 271 M CB 2.810 35.323 32.600 -0.145 0.000 1.692 271 M HN 0.817 nan 8.290 nan 0.000 0.462 272 G N 0.371 109.135 108.800 -0.061 0.000 2.420 272 G HA2 0.271 4.231 3.960 0.000 0.000 0.284 272 G HA3 0.271 4.231 3.960 0.000 0.000 0.284 272 G C -0.056 174.839 174.900 -0.007 0.000 1.177 272 G CA -0.418 44.663 45.100 -0.031 0.000 0.841 272 G HN 0.779 nan 8.290 nan 0.000 0.527 273 D N 0.069 120.463 120.400 -0.010 0.000 2.264 273 D HA -0.097 4.544 4.640 0.000 0.000 0.208 273 D C 0.961 177.277 176.300 0.027 0.000 0.966 273 D CA 0.722 54.756 54.000 0.057 0.000 0.864 273 D CB 0.228 41.064 40.800 0.060 0.000 0.933 273 D HN 0.323 nan 8.370 nan 0.000 0.499 274 N N 1.447 120.118 118.700 -0.049 0.000 3.034 274 N HA 0.010 4.750 4.740 0.000 0.000 0.265 274 N C 0.896 176.413 175.510 0.013 0.000 1.166 274 N CA -0.139 52.866 53.050 -0.075 0.000 1.081 274 N CB 0.066 38.426 38.487 -0.212 0.000 1.378 274 N HN -0.108 nan 8.380 nan 0.000 0.520 275 R N 0.509 121.052 120.500 0.072 0.000 2.139 275 R HA -0.109 4.232 4.340 0.000 0.000 0.243 275 R C 0.001 176.393 176.300 0.154 0.000 1.145 275 R CA 1.132 57.302 56.100 0.116 0.000 0.976 275 R CB 0.086 30.498 30.300 0.187 0.000 0.866 275 R HN 0.525 nan 8.270 nan 0.000 0.449 276 D N -0.237 120.261 120.400 0.163 0.000 2.369 276 D HA 0.051 4.691 4.640 0.000 0.000 0.211 276 D C 0.010 176.417 176.300 0.179 0.000 1.077 276 D CA 0.152 54.270 54.000 0.196 0.000 0.842 276 D CB 0.259 41.180 40.800 0.201 0.000 0.947 276 D HN 0.102 nan 8.370 nan 0.000 0.509 277 N N 0.482 119.266 118.700 0.139 0.000 2.610 277 N HA 0.045 4.785 4.740 0.000 0.000 0.307 277 N C -1.077 174.469 175.510 0.061 0.000 1.813 277 N CA 0.038 53.167 53.050 0.132 0.000 0.901 277 N CB 1.439 40.051 38.487 0.208 0.000 1.354 277 N HN -0.168 nan 8.380 nan 0.000 0.491 278 S N 0.191 115.929 115.700 0.063 0.000 2.668 278 S HA 0.621 5.091 4.470 0.000 0.000 0.277 278 S C -1.130 173.517 174.600 0.078 0.000 1.170 278 S CA -0.462 57.761 58.200 0.039 0.000 0.994 278 S CB 1.018 64.227 63.200 0.016 0.000 1.051 278 S HN 0.266 nan 8.310 nan 0.000 0.484 279 A N 4.517 127.397 122.820 0.099 0.000 2.478 279 A HA 0.610 4.930 4.320 0.000 0.000 0.327 279 A C -0.053 177.723 177.584 0.320 0.000 1.431 279 A CA -0.422 51.725 52.037 0.185 0.000 1.014 279 A CB -0.386 18.755 19.000 0.235 0.000 1.143 279 A HN 0.883 nan 8.150 nan 0.000 0.532 280 D N 0.485 120.851 120.400 -0.057 0.000 2.726 280 D HA 0.330 4.970 4.640 0.000 0.000 0.241 280 D C 1.025 176.283 176.300 -1.737 0.000 1.150 280 D CA 0.051 53.698 54.000 -0.589 0.000 1.089 280 D CB -0.263 40.305 40.800 -0.386 0.000 1.260 280 D HN 0.061 nan 8.370 nan 0.000 0.637 281 S N -1.096 113.441 115.700 -1.938 0.000 2.420 281 S HA -0.159 4.311 4.470 0.000 0.000 0.237 281 S C 1.718 175.333 174.600 -1.640 0.000 1.023 281 S CA 0.996 57.933 58.200 -2.106 0.000 0.991 281 S CB -0.442 61.282 63.200 -2.458 0.000 0.792 281 S HN 0.327 nan 8.310 nan 0.000 0.488 282 R N -0.475 119.177 120.500 -1.412 0.000 2.127 282 R HA -0.120 4.220 4.340 0.000 0.000 0.238 282 R C 1.470 177.243 176.300 -0.878 0.000 1.134 282 R CA 1.549 56.907 56.100 -1.237 0.000 0.975 282 R CB -0.248 29.240 30.300 -1.353 0.000 0.865 282 R HN 0.510 nan 8.270 nan 0.000 0.447 283 Y N -1.770 118.252 120.300 -0.463 0.000 2.522 283 Y HA 0.025 4.575 4.550 -0.000 0.000 0.277 283 Y C 1.619 177.529 175.900 0.017 0.000 1.104 283 Y CA 0.056 58.102 58.100 -0.089 0.000 1.260 283 Y CB 0.286 38.743 38.460 -0.005 0.000 1.151 283 Y HN 0.203 nan 8.280 nan 0.000 0.539 284 W N -0.371 120.952 121.300 0.039 0.000 2.653 284 W HA 0.670 5.330 4.660 0.000 0.000 0.391 284 W C 0.348 176.614 176.519 -0.423 0.000 0.962 284 W CA -0.035 57.253 57.345 -0.095 0.000 1.900 284 W CB -0.277 29.178 29.460 -0.008 0.000 1.176 284 W HN 0.184 nan 8.180 nan 0.000 0.582 285 G N 2.323 110.774 108.800 -0.581 0.000 2.615 285 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 285 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 285 G C -0.819 173.638 174.900 -0.737 0.000 1.339 285 G CA -0.448 44.040 45.100 -1.020 0.000 0.884 285 G HN 0.123 nan 8.290 nan 0.000 0.559 286 F N -0.748 119.113 119.950 -0.148 0.000 2.368 286 F HA 0.606 5.134 4.527 0.000 0.000 0.315 286 F C 1.040 176.863 175.800 0.037 0.000 1.145 286 F CA -0.128 57.839 58.000 -0.054 0.000 1.095 286 F CB 1.445 40.437 39.000 -0.013 0.000 1.286 286 F HN 0.485 nan 8.300 nan 0.000 0.530 287 V N 3.239 123.284 119.914 0.218 0.000 2.357 287 V HA 0.494 4.614 4.120 0.000 0.000 0.284 287 V C -2.541 173.635 176.094 0.136 0.000 1.018 287 V CA -2.614 59.744 62.300 0.097 0.000 0.841 287 V CB 1.342 33.049 31.823 -0.193 0.000 0.991 287 V HN 0.454 nan 8.190 nan 0.000 0.437 288 P HA 0.156 nan 4.420 nan 0.000 0.269 288 P C 0.491 177.875 177.300 0.139 0.000 1.209 288 P CA 0.108 63.258 63.100 0.084 0.000 0.776 288 P CB 0.760 32.488 31.700 0.047 0.000 0.876 289 E N 3.269 123.559 120.200 0.151 0.000 2.171 289 E HA -0.246 4.104 4.350 0.000 0.000 0.197 289 E C 1.678 178.346 176.600 0.112 0.000 0.997 289 E CA 2.111 58.633 56.400 0.204 0.000 0.810 289 E CB -0.943 28.868 29.700 0.184 0.000 0.738 289 E HN 0.428 nan 8.360 nan 0.000 0.467 290 A N 0.018 122.888 122.820 0.083 0.000 2.067 290 A HA -0.091 4.229 4.320 0.000 0.000 0.219 290 A C 1.667 179.297 177.584 0.076 0.000 1.158 290 A CA 1.389 53.465 52.037 0.065 0.000 0.661 290 A CB -0.441 18.584 19.000 0.043 0.000 0.801 290 A HN 0.304 nan 8.150 nan 0.000 0.452 291 N N -0.460 118.298 118.700 0.096 0.000 2.412 291 N HA 0.179 4.919 4.740 0.000 0.000 0.184 291 N C -0.014 175.615 175.510 0.198 0.000 1.101 291 N CA 0.064 53.193 53.050 0.131 0.000 0.881 291 N CB -0.162 38.416 38.487 0.152 0.000 0.969 291 N HN 0.443 nan 8.380 nan 0.000 0.459 292 L N 0.294 121.617 121.223 0.166 0.000 2.416 292 L HA 0.080 4.420 4.340 0.000 0.000 0.272 292 L C 1.026 178.069 176.870 0.287 0.000 1.161 292 L CA -0.251 54.722 54.840 0.222 0.000 0.845 292 L CB 0.979 43.051 42.059 0.021 0.000 1.119 292 L HN -0.056 nan 8.230 nan 0.000 0.464 293 V N 1.410 121.531 119.914 0.346 0.000 2.854 293 V HA 0.471 4.591 4.120 0.000 0.000 0.236 293 V C 0.768 176.935 176.094 0.122 0.000 1.157 293 V CA 0.849 63.279 62.300 0.216 0.000 1.187 293 V CB 0.727 32.631 31.823 0.134 0.000 0.949 293 V HN 0.967 nan 8.190 nan 0.000 0.488 294 G N 0.506 109.294 108.800 -0.020 0.000 2.428 294 G HA2 0.513 4.473 3.960 0.000 0.000 0.304 294 G HA3 0.513 4.473 3.960 0.000 0.000 0.304 294 G C -1.548 172.975 174.900 -0.629 0.000 1.303 294 G CA -0.739 43.934 45.100 -0.713 0.000 0.825 294 G HN 0.413 nan 8.290 nan 0.000 0.484 295 R N -0.936 119.158 120.500 -0.676 0.000 2.494 295 R HA 0.793 5.133 4.340 0.000 0.000 0.305 295 R C -0.239 175.961 176.300 -0.167 0.000 0.959 295 R CA -0.396 55.532 56.100 -0.287 0.000 0.864 295 R CB 2.076 32.232 30.300 -0.239 0.000 1.159 295 R HN 0.931 nan 8.270 nan 0.000 0.446 296 A N 2.199 124.981 122.820 -0.064 0.000 2.396 296 A HA 0.227 4.547 4.320 0.000 0.000 0.279 296 A C 0.978 178.548 177.584 -0.023 0.000 1.165 296 A CA -0.213 51.802 52.037 -0.037 0.000 0.824 296 A CB 0.358 19.352 19.000 -0.010 0.000 1.100 296 A HN 0.963 nan 8.150 nan 0.000 0.516 297 T N -0.643 113.898 114.554 -0.021 0.000 3.014 297 T HA 0.573 4.923 4.350 0.000 0.000 0.250 297 T C 0.530 175.247 174.700 0.029 0.000 1.060 297 T CA 0.764 62.871 62.100 0.011 0.000 1.040 297 T CB 0.002 68.884 68.868 0.024 0.000 0.971 297 T HN 1.784 nan 8.240 nan 0.000 0.497 298 A N 0.275 123.109 122.820 0.024 0.000 2.566 298 A HA 0.692 5.012 4.320 0.000 0.000 0.290 298 A C -1.855 175.776 177.584 0.078 0.000 1.071 298 A CA -1.010 51.054 52.037 0.044 0.000 0.658 298 A CB 0.641 19.665 19.000 0.040 0.000 1.285 298 A HN 0.338 nan 8.150 nan 0.000 0.427 299 I N 2.063 122.688 120.570 0.091 0.000 2.339 299 I HA 0.251 4.421 4.170 0.000 0.000 0.290 299 I C 0.755 176.988 176.117 0.193 0.000 0.994 299 I CA -0.377 60.985 61.300 0.103 0.000 1.191 299 I CB 1.207 39.233 38.000 0.042 0.000 1.343 299 I HN 0.944 nan 8.210 nan 0.000 0.458 300 W N 5.996 127.332 121.300 0.059 0.000 3.107 300 W HA 0.391 5.051 4.660 0.001 0.000 0.293 300 W C -0.453 176.115 176.519 0.080 0.000 1.239 300 W CA -0.139 57.256 57.345 0.083 0.000 1.653 300 W CB 0.322 29.873 29.460 0.152 0.000 1.068 300 W HN 0.465 nan 8.180 nan 0.000 0.615 301 M N 1.515 120.959 119.600 -0.259 0.000 2.643 301 M HA 0.480 4.960 4.480 0.000 0.000 0.276 301 M C -1.843 174.435 176.300 -0.036 0.000 1.200 301 M CA -0.914 54.195 55.300 -0.317 0.000 0.863 301 M CB 2.098 34.097 32.600 -1.002 0.000 1.711 301 M HN -0.166 nan 8.290 nan 0.000 0.492 302 S N 2.418 118.162 115.700 0.074 0.000 2.649 302 S HA 0.762 5.232 4.470 0.000 0.000 0.274 302 S C -2.267 172.474 174.600 0.235 0.000 1.176 302 S CA -0.447 57.849 58.200 0.161 0.000 0.988 302 S CB 0.571 63.808 63.200 0.063 0.000 1.071 302 S HN 0.632 nan 8.310 nan 0.000 0.478 303 F N 4.363 124.377 119.950 0.107 0.000 2.507 303 F HA 0.686 5.214 4.527 0.001 0.000 0.325 303 F C -0.268 175.545 175.800 0.022 0.000 1.116 303 F CA -0.844 57.202 58.000 0.077 0.000 0.930 303 F CB 1.572 40.660 39.000 0.147 0.000 1.146 303 F HN 0.662 nan 8.300 nan 0.000 0.447 315 R N 3.395 123.931 120.500 0.060 0.000 3.050 315 R HA 0.393 4.733 4.340 0.000 0.000 0.275 315 R C 0.844 177.169 176.300 0.043 0.000 1.373 315 R CA -0.377 55.746 56.100 0.038 0.000 1.612 315 R CB 0.548 30.866 30.300 0.029 0.000 1.218 315 R HN 0.568 nan 8.270 nan 0.000 0.621 316 L N 0.166 121.415 121.223 0.042 0.000 2.275 316 L HA -0.153 4.187 4.340 0.000 0.000 0.215 316 L C 2.099 178.992 176.870 0.039 0.000 1.119 316 L CA 1.325 56.190 54.840 0.041 0.000 0.790 316 L CB -0.319 41.763 42.059 0.038 0.000 0.919 316 L HN 0.524 nan 8.230 nan 0.000 0.443 317 S N -0.214 115.506 115.700 0.033 0.000 2.474 317 S HA -0.133 4.338 4.470 0.000 0.000 0.235 317 S C 1.917 176.538 174.600 0.035 0.000 0.997 317 S CA 0.496 58.715 58.200 0.032 0.000 0.949 317 S CB -0.272 62.943 63.200 0.025 0.000 0.766 317 S HN 0.449 nan 8.310 nan 0.000 0.517 318 R N 0.323 120.845 120.500 0.037 0.000 2.275 318 R HA 0.334 4.674 4.340 0.000 0.000 0.199 318 R C 0.151 176.476 176.300 0.042 0.000 0.989 318 R CA 0.143 56.264 56.100 0.035 0.000 1.016 318 R CB -0.260 30.058 30.300 0.030 0.000 0.918 318 R HN 0.454 nan 8.270 nan 0.000 0.473 319 I N 1.396 121.998 120.570 0.053 0.000 2.598 319 I HA 0.099 4.270 4.170 0.000 0.000 0.284 319 I C 0.821 176.982 176.117 0.074 0.000 1.140 319 I CA 0.487 61.832 61.300 0.076 0.000 1.420 319 I CB 0.774 38.828 38.000 0.090 0.000 1.387 319 I HN 0.259 nan 8.210 nan 0.000 0.553 320 G N 3.868 112.718 108.800 0.082 0.000 2.369 320 G HA2 0.291 4.251 3.960 0.000 0.000 0.293 320 G HA3 0.291 4.251 3.960 0.000 0.000 0.293 320 G C -0.553 174.386 174.900 0.065 0.000 1.301 320 G CA -0.485 44.658 45.100 0.071 0.000 0.913 320 G HN 0.836 nan 8.290 nan 0.000 0.540 321 G N -0.729 108.113 108.800 0.070 0.000 2.594 321 G HA2 0.659 4.619 3.960 0.000 0.000 0.243 321 G HA3 0.659 4.619 3.960 0.000 0.000 0.243 321 G C 0.391 175.330 174.900 0.066 0.000 1.229 321 G CA 0.363 45.510 45.100 0.078 0.000 0.843 321 G HN 1.549 nan 8.290 nan 0.000 0.578 322 I N -1.694 118.905 120.570 0.048 0.000 3.145 322 I HA 0.908 5.078 4.170 0.000 0.000 0.313 322 I C -0.529 175.589 176.117 0.003 0.000 1.122 322 I CA -1.462 59.799 61.300 -0.065 0.000 0.987 322 I CB 2.723 40.681 38.000 -0.069 0.000 1.236 322 I HN 0.797 nan 8.210 nan 0.000 0.453 323 H N 0.000 119.090 119.070 0.034 0.000 2.539 323 H HA 0.000 4.556 4.556 0.000 0.000 0.296 323 H CA 0.000 56.068 56.048 0.032 0.000 1.023 323 H CB 0.000 29.789 29.762 0.045 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496