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 3fyi_1_D DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.828 176.870 -0.070 0.000 1.165 30 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 30 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 31 E N 2.921 123.072 120.200 -0.081 0.000 2.344 31 E HA 0.320 4.670 4.350 0.000 0.000 0.270 31 E C -0.729 175.760 176.600 -0.185 0.000 1.021 31 E CA -0.487 55.857 56.400 -0.094 0.000 0.887 31 E CB 0.957 30.615 29.700 -0.070 0.000 0.997 31 E HN 0.395 nan 8.360 nan 0.000 0.429 32 I N 6.633 127.124 120.570 -0.133 0.000 2.421 32 I HA 0.003 4.173 4.170 0.000 0.000 0.291 32 I C 0.776 176.765 176.117 -0.213 0.000 1.089 32 I CA 0.294 61.482 61.300 -0.186 0.000 1.354 32 I CB 0.383 38.393 38.000 0.016 0.000 1.413 32 I HN 0.649 nan 8.210 nan 0.000 0.513 33 I N 4.375 124.692 120.570 -0.422 0.000 3.673 33 I HA 0.163 4.333 4.170 0.000 0.000 0.281 33 I C 1.679 177.705 176.117 -0.151 0.000 1.182 33 I CA 0.109 61.247 61.300 -0.270 0.000 1.391 33 I CB 0.043 37.883 38.000 -0.266 0.000 1.383 33 I HN 0.605 nan 8.210 nan 0.000 0.456 34 G N 4.488 113.128 108.800 -0.267 0.000 2.865 34 G HA2 0.375 4.335 3.960 0.000 0.000 0.292 34 G HA3 0.375 4.335 3.960 0.000 0.000 0.292 34 G C -0.157 174.744 174.900 0.001 0.000 0.800 34 G CA -0.057 45.032 45.100 -0.018 0.000 1.838 34 G HN 0.128 nan 8.290 nan 0.000 0.535 35 R N 1.692 122.228 120.500 0.060 0.000 2.680 35 R HA 0.524 4.864 4.340 0.000 0.000 0.269 35 R C -3.466 172.868 176.300 0.057 0.000 1.026 35 R CA -2.302 53.873 56.100 0.125 0.000 0.889 35 R CB 0.496 30.922 30.300 0.209 0.000 1.241 35 R HN 0.072 nan 8.270 nan 0.000 0.463 36 P HA 0.188 nan 4.420 nan 0.000 0.272 36 P C -0.929 176.377 177.300 0.010 0.000 1.223 36 P CA -0.175 62.929 63.100 0.008 0.000 0.784 36 P CB 0.800 32.490 31.700 -0.018 0.000 0.923 37 Q N 1.478 121.282 119.800 0.006 0.000 2.348 37 Q HA 0.465 4.805 4.340 0.000 0.000 0.271 37 Q C -2.234 173.764 176.000 -0.004 0.000 1.067 37 Q CA -1.995 53.812 55.803 0.006 0.000 0.839 37 Q CB 0.720 29.465 28.738 0.012 0.000 1.354 37 Q HN 0.347 nan 8.270 nan 0.000 0.447 38 P HA 0.026 nan 4.420 nan 0.000 0.263 38 P C 0.365 177.658 177.300 -0.011 0.000 1.195 38 P CA 0.777 63.873 63.100 -0.007 0.000 0.762 38 P CB 0.317 32.016 31.700 -0.002 0.000 0.799 39 G N 2.374 111.164 108.800 -0.017 0.000 2.166 39 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 39 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 39 G C 0.670 175.553 174.900 -0.028 0.000 0.986 39 G CA -0.139 44.948 45.100 -0.021 0.000 0.683 39 G HN 0.926 nan 8.290 nan 0.000 0.527 40 G N -0.407 108.376 108.800 -0.030 0.000 2.353 40 G HA2 0.491 4.451 3.960 0.000 0.000 0.239 40 G HA3 0.491 4.451 3.960 0.000 0.000 0.239 40 G C 1.060 175.924 174.900 -0.061 0.000 1.295 40 G CA 1.097 46.174 45.100 -0.038 0.000 0.884 40 G HN 1.307 nan 8.290 nan 0.000 0.537 41 T N -0.426 114.083 114.554 -0.075 0.000 2.975 41 T HA 0.398 4.748 4.350 0.000 0.000 0.257 41 T C 1.093 175.693 174.700 -0.166 0.000 1.003 41 T CA 0.530 62.567 62.100 -0.106 0.000 0.932 41 T CB 0.621 69.437 68.868 -0.087 0.000 1.087 41 T HN 0.757 nan 8.240 nan 0.000 0.512 42 G N 0.486 109.194 108.800 -0.153 0.000 2.705 42 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 42 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 42 G C -0.902 173.853 174.900 -0.242 0.000 1.315 42 G CA -1.094 43.872 45.100 -0.223 0.000 1.045 42 G HN 0.186 nan 8.290 nan 0.000 0.517 43 F N 0.229 120.075 119.950 -0.174 0.000 2.545 43 F HA 0.177 4.704 4.527 0.000 0.000 0.348 43 F C 1.548 177.300 175.800 -0.080 0.000 1.163 43 F CA 0.166 58.043 58.000 -0.206 0.000 1.331 43 F CB 0.522 39.173 39.000 -0.582 0.000 1.138 43 F HN 0.266 nan 8.300 nan 0.000 0.602 44 Q N 2.570 122.494 119.800 0.207 0.000 2.432 44 Q HA 0.114 4.454 4.340 0.000 0.000 0.264 44 Q C -2.100 174.048 176.000 0.247 0.000 1.035 44 Q CA -1.622 54.278 55.803 0.162 0.000 0.908 44 Q CB -0.063 28.741 28.738 0.109 0.000 1.280 44 Q HN 0.243 nan 8.270 nan 0.000 0.455 45 P HA -0.082 nan 4.420 nan 0.000 0.268 45 P C -0.737 176.666 177.300 0.172 0.000 1.208 45 P CA 0.147 63.376 63.100 0.215 0.000 0.777 45 P CB 0.592 32.380 31.700 0.147 0.000 0.875 46 S N 1.289 117.022 115.700 0.055 0.000 2.545 46 S HA 0.490 4.961 4.470 0.000 0.000 0.275 46 S C 0.555 175.138 174.600 -0.029 0.000 1.299 46 S CA 0.051 58.157 58.200 -0.156 0.000 1.048 46 S CB -0.307 62.637 63.200 -0.427 0.000 0.938 46 S HN 0.461 nan 8.310 nan 0.000 0.496 47 A N 3.298 126.097 122.820 -0.034 0.000 2.635 47 A HA 0.525 4.845 4.320 0.000 0.000 0.279 47 A C 0.259 177.802 177.584 -0.068 0.000 1.122 47 A CA 0.098 52.125 52.037 -0.017 0.000 0.965 47 A CB -0.151 18.786 19.000 -0.104 0.000 1.221 47 A HN 1.129 nan 8.150 nan 0.000 0.566 48 S N -1.259 114.391 115.700 -0.083 0.000 2.588 48 S HA 0.653 5.123 4.470 0.000 0.000 0.275 48 S C -2.574 171.956 174.600 -0.116 0.000 1.130 48 S CA -0.964 57.166 58.200 -0.116 0.000 0.855 48 S CB 1.998 65.108 63.200 -0.150 0.000 1.116 48 S HN -0.094 nan 8.310 nan 0.000 0.472 49 P HA -0.011 nan 4.420 nan 0.000 0.219 49 P C 1.500 178.750 177.300 -0.084 0.000 1.150 49 P CA 0.622 63.690 63.100 -0.054 0.000 0.814 49 P CB -0.131 31.586 31.700 0.028 0.000 0.787 50 V N 0.926 120.750 119.914 -0.150 0.000 2.358 50 V HA -0.205 3.915 4.120 0.000 0.000 0.246 50 V C 2.836 178.839 176.094 -0.151 0.000 1.047 50 V CA 2.127 64.329 62.300 -0.165 0.000 1.035 50 V CB -1.630 30.000 31.823 -0.321 0.000 0.658 50 V HN 0.096 nan 8.190 nan 0.000 0.452 51 A N -0.207 122.499 122.820 -0.190 0.000 1.883 51 A HA -0.268 4.053 4.320 0.000 0.000 0.217 51 A C 2.398 179.744 177.584 -0.397 0.000 1.186 51 A CA 2.676 54.558 52.037 -0.258 0.000 0.624 51 A CB -1.147 17.692 19.000 -0.268 0.000 0.822 51 A HN 0.492 nan 8.150 nan 0.000 0.444 52 T N 0.064 114.419 114.554 -0.333 0.000 2.737 52 T HA -0.216 4.134 4.350 0.000 0.000 0.269 52 T C 2.023 176.693 174.700 -0.051 0.000 1.040 52 T CA 1.862 63.817 62.100 -0.243 0.000 1.142 52 T CB -0.289 68.499 68.868 -0.133 0.000 0.861 52 T HN 0.635 nan 8.240 nan 0.000 0.456 53 Q N -0.117 119.664 119.800 -0.032 0.000 2.167 53 Q HA 0.048 4.388 4.340 0.000 0.000 0.202 53 Q C 2.347 178.426 176.000 0.132 0.000 0.970 53 Q CA 0.955 56.794 55.803 0.061 0.000 0.855 53 Q CB -0.256 28.499 28.738 0.028 0.000 0.911 53 Q HN 0.536 nan 8.270 nan 0.000 0.438 54 I N -0.102 120.489 120.570 0.035 0.000 2.202 54 I HA -0.293 3.877 4.170 0.000 0.000 0.242 54 I C 2.124 178.242 176.117 0.001 0.000 1.091 54 I CA 1.256 62.560 61.300 0.007 0.000 1.368 54 I CB -0.414 37.526 38.000 -0.100 0.000 1.058 54 I HN 0.313 nan 8.210 nan 0.000 0.410 55 H N -1.141 117.774 119.070 -0.259 0.000 2.319 55 H HA -0.285 4.271 4.556 0.000 0.000 0.299 55 H C 2.086 177.454 175.328 0.067 0.000 1.092 55 H CA 1.928 57.864 56.048 -0.187 0.000 1.302 55 H CB -0.280 29.425 29.762 -0.095 0.000 1.373 55 H HN 0.474 nan 8.280 nan 0.000 0.497 56 W N 1.540 122.896 121.300 0.094 0.000 2.333 56 W HA -0.225 4.435 4.660 0.000 0.000 0.316 56 W C 2.402 178.965 176.519 0.074 0.000 1.215 56 W CA 1.158 58.535 57.345 0.054 0.000 1.278 56 W CB -0.566 28.885 29.460 -0.015 0.000 1.154 56 W HN 0.069 nan 8.180 nan 0.000 0.486 57 L N 1.127 122.554 121.223 0.339 0.000 2.017 57 L HA -0.233 4.107 4.340 0.000 0.000 0.208 57 L C 2.309 179.238 176.870 0.098 0.000 1.073 57 L CA 2.672 57.655 54.840 0.238 0.000 0.745 57 L CB -1.376 40.886 42.059 0.340 0.000 0.894 57 L HN 0.153 nan 8.230 nan 0.000 0.432 58 D N -1.090 119.387 120.400 0.127 0.000 2.123 58 D HA -0.192 4.448 4.640 0.000 0.000 0.196 58 D C 1.954 178.281 176.300 0.046 0.000 0.992 58 D CA 1.405 55.493 54.000 0.146 0.000 0.833 58 D CB -0.024 40.992 40.800 0.360 0.000 0.954 58 D HN 0.480 nan 8.370 nan 0.000 0.455 59 G N -0.158 108.640 108.800 -0.003 0.000 2.422 59 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 59 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 59 G C 1.514 176.293 174.900 -0.202 0.000 1.140 59 G CA 0.461 45.503 45.100 -0.096 0.000 0.775 59 G HN 0.398 nan 8.290 nan 0.000 0.545 60 F N 1.055 120.691 119.950 -0.523 0.000 2.128 60 F HA 0.092 4.619 4.527 0.000 0.000 0.295 60 F C 2.399 178.028 175.800 -0.285 0.000 1.100 60 F CA 1.027 58.681 58.000 -0.575 0.000 1.260 60 F CB 0.020 38.397 39.000 -1.040 0.000 1.009 60 F HN 0.078 nan 8.300 nan 0.000 0.476 61 I N 0.030 120.418 120.570 -0.302 0.000 2.315 61 I HA -0.238 3.932 4.170 0.000 0.000 0.248 61 I C 2.228 178.209 176.117 -0.226 0.000 1.117 61 I CA 0.678 61.808 61.300 -0.283 0.000 1.404 61 I CB -0.516 37.441 38.000 -0.071 0.000 1.071 61 I HN 0.250 nan 8.210 nan 0.000 0.419 62 L N 0.533 121.658 121.223 -0.163 0.000 2.083 62 L HA -0.146 4.194 4.340 0.000 0.000 0.209 62 L C 2.391 179.174 176.870 -0.146 0.000 1.083 62 L CA 1.726 56.490 54.840 -0.126 0.000 0.752 62 L CB -0.406 41.597 42.059 -0.094 0.000 0.899 62 L HN -0.020 nan 8.230 nan 0.000 0.433 63 V N -0.166 119.634 119.914 -0.190 0.000 2.295 63 V HA -0.319 3.802 4.120 0.000 0.000 0.246 63 V C 2.488 178.472 176.094 -0.183 0.000 1.049 63 V CA 2.215 64.412 62.300 -0.172 0.000 1.024 63 V CB -0.499 31.215 31.823 -0.181 0.000 0.648 63 V HN 0.415 nan 8.190 nan 0.000 0.447 64 I N 0.536 120.946 120.570 -0.268 0.000 2.163 64 I HA -0.266 3.904 4.170 0.000 0.000 0.243 64 I C 2.367 178.398 176.117 -0.143 0.000 1.085 64 I CA 2.386 63.545 61.300 -0.236 0.000 1.347 64 I CB -0.447 37.352 38.000 -0.335 0.000 1.044 64 I HN 0.398 nan 8.210 nan 0.000 0.408 65 I N -0.896 119.597 120.570 -0.128 0.000 2.546 65 I HA -0.033 4.137 4.170 0.000 0.000 0.255 65 I C 2.598 178.683 176.117 -0.053 0.000 1.163 65 I CA 1.266 62.521 61.300 -0.075 0.000 1.457 65 I CB -0.491 37.470 38.000 -0.065 0.000 1.092 65 I HN 0.024 nan 8.210 nan 0.000 0.434 66 A N 1.691 124.472 122.820 -0.065 0.000 1.898 66 A HA 0.054 4.374 4.320 0.000 0.000 0.216 66 A C 2.600 180.170 177.584 -0.023 0.000 1.181 66 A CA 1.719 53.729 52.037 -0.045 0.000 0.620 66 A CB -0.983 17.984 19.000 -0.055 0.000 0.819 66 A HN 0.574 nan 8.150 nan 0.000 0.442 67 A N 0.260 123.057 122.820 -0.039 0.000 1.858 67 A HA -0.125 4.195 4.320 0.000 0.000 0.216 67 A C 2.119 179.727 177.584 0.040 0.000 1.190 67 A CA 1.600 53.625 52.037 -0.021 0.000 0.617 67 A CB -0.726 18.231 19.000 -0.072 0.000 0.827 67 A HN 0.495 nan 8.150 nan 0.000 0.443 68 I N -0.411 120.175 120.570 0.026 0.000 2.118 68 I HA -0.285 3.885 4.170 0.000 0.000 0.241 68 I C 2.615 178.808 176.117 0.127 0.000 1.070 68 I CA 1.975 63.335 61.300 0.100 0.000 1.327 68 I CB -0.799 37.226 38.000 0.043 0.000 1.034 68 I HN 0.277 nan 8.210 nan 0.000 0.405 69 T N 0.963 115.550 114.554 0.055 0.000 2.821 69 T HA -0.084 4.266 4.350 0.000 0.000 0.267 69 T C 1.906 176.632 174.700 0.043 0.000 1.046 69 T CA 1.287 63.407 62.100 0.033 0.000 1.139 69 T CB -0.232 68.638 68.868 0.003 0.000 0.871 69 T HN 0.236 nan 8.240 nan 0.000 0.454 70 I N 0.216 120.820 120.570 0.058 0.000 2.202 70 I HA -0.087 4.083 4.170 0.000 0.000 0.242 70 I C 2.061 178.244 176.117 0.110 0.000 1.091 70 I CA 1.217 62.553 61.300 0.061 0.000 1.368 70 I CB -0.362 37.667 38.000 0.048 0.000 1.058 70 I HN 0.186 nan 8.210 nan 0.000 0.410 71 F N 1.144 121.085 119.950 -0.015 0.000 2.065 71 F HA -0.292 4.236 4.527 0.000 0.000 0.298 71 F C 2.465 178.270 175.800 0.009 0.000 1.112 71 F CA 1.795 59.792 58.000 -0.005 0.000 1.212 71 F CB -0.151 38.845 39.000 -0.006 0.000 0.975 71 F HN -0.242 nan 8.300 nan 0.000 0.476 72 V N 0.025 119.885 119.914 -0.089 0.000 2.343 72 V HA -0.331 3.790 4.120 0.000 0.000 0.247 72 V C 2.261 178.283 176.094 -0.120 0.000 1.051 72 V CA 2.430 64.624 62.300 -0.177 0.000 1.036 72 V CB -0.985 30.802 31.823 -0.059 0.000 0.654 72 V HN 0.481 nan 8.190 nan 0.000 0.451 73 T N 0.270 114.794 114.554 -0.051 0.000 2.777 73 T HA -0.097 4.254 4.350 0.000 0.000 0.266 73 T C 1.876 176.566 174.700 -0.018 0.000 1.040 73 T CA 1.419 63.504 62.100 -0.025 0.000 1.141 73 T CB -0.254 68.611 68.868 -0.007 0.000 0.868 73 T HN 0.295 nan 8.240 nan 0.000 0.444 74 L N 0.346 121.553 121.223 -0.026 0.000 2.056 74 L HA -0.020 4.320 4.340 0.000 0.000 0.207 74 L C 2.508 179.384 176.870 0.010 0.000 1.078 74 L CA 1.007 55.844 54.840 -0.006 0.000 0.749 74 L CB -0.610 41.447 42.059 -0.003 0.000 0.901 74 L HN 0.250 nan 8.230 nan 0.000 0.433 75 L N -0.316 120.846 121.223 -0.101 0.000 2.012 75 L HA -0.262 4.078 4.340 0.000 0.000 0.210 75 L C 2.511 179.427 176.870 0.077 0.000 1.073 75 L CA 1.518 56.324 54.840 -0.057 0.000 0.748 75 L CB -0.349 41.542 42.059 -0.280 0.000 0.891 75 L HN 0.211 nan 8.230 nan 0.000 0.431 76 I N -0.474 120.108 120.570 0.020 0.000 2.179 76 I HA -0.327 3.843 4.170 0.000 0.000 0.242 76 I C 2.396 178.573 176.117 0.100 0.000 1.088 76 I CA 1.371 62.701 61.300 0.051 0.000 1.357 76 I CB -0.210 37.797 38.000 0.012 0.000 1.051 76 I HN 0.203 nan 8.210 nan 0.000 0.409 77 L N -0.761 120.520 121.223 0.096 0.000 2.093 77 L HA -0.244 4.097 4.340 0.000 0.000 0.208 77 L C 2.636 179.621 176.870 0.193 0.000 1.085 77 L CA 1.445 56.355 54.840 0.116 0.000 0.755 77 L CB -0.719 41.384 42.059 0.073 0.000 0.904 77 L HN 0.275 nan 8.230 nan 0.000 0.435 78 Y N 0.715 121.075 120.300 0.101 0.000 2.133 78 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 78 Y C 2.568 178.628 175.900 0.266 0.000 1.134 78 Y CA 1.509 59.712 58.100 0.171 0.000 1.133 78 Y CB -0.167 38.361 38.460 0.113 0.000 0.987 78 Y HN 0.085 nan 8.280 nan 0.000 0.502 79 A N -0.485 122.471 122.820 0.227 0.000 1.940 79 A HA -0.193 4.127 4.320 0.000 0.000 0.219 79 A C 2.271 179.991 177.584 0.226 0.000 1.176 79 A CA 2.076 54.297 52.037 0.305 0.000 0.631 79 A CB -1.340 17.844 19.000 0.307 0.000 0.814 79 A HN 0.389 nan 8.150 nan 0.000 0.446 80 V N -2.284 117.728 119.914 0.163 0.000 2.453 80 V HA -0.216 3.905 4.120 0.000 0.000 0.247 80 V C 2.103 178.284 176.094 0.145 0.000 1.048 80 V CA 1.782 64.173 62.300 0.152 0.000 1.049 80 V CB -0.746 31.159 31.823 0.136 0.000 0.672 80 V HN 0.885 nan 8.190 nan 0.000 0.457 81 W N 1.416 122.664 121.300 -0.086 0.000 2.408 81 W HA -0.166 4.494 4.660 0.000 0.000 0.311 81 W C 2.701 179.075 176.519 -0.242 0.000 1.190 81 W CA 1.908 59.164 57.345 -0.147 0.000 1.321 81 W CB -0.260 29.112 29.460 -0.147 0.000 1.143 81 W HN 0.062 nan 8.180 nan 0.000 0.501 82 R N -0.050 120.137 120.500 -0.523 0.000 2.073 82 R HA -0.122 4.218 4.340 0.000 0.000 0.234 82 R C 1.440 177.204 176.300 -0.894 0.000 1.134 82 R CA 1.959 57.428 56.100 -1.052 0.000 0.952 82 R CB -1.213 28.247 30.300 -1.401 0.000 0.850 82 R HN 0.228 nan 8.270 nan 0.000 0.433 83 F N 0.423 120.243 119.950 -0.215 0.000 2.668 83 F HA 0.258 4.785 4.527 0.000 0.000 0.297 83 F C 0.607 176.351 175.800 -0.094 0.000 1.124 83 F CA -0.545 57.377 58.000 -0.129 0.000 1.353 83 F CB -0.497 38.458 39.000 -0.076 0.000 0.992 83 F HN 0.084 nan 8.300 nan 0.000 0.524 84 H N 2.344 121.355 119.070 -0.098 0.000 2.852 84 H HA -0.034 4.522 4.556 0.000 0.000 0.362 84 H C 1.416 176.697 175.328 -0.077 0.000 1.122 84 H CA 0.996 56.993 56.048 -0.084 0.000 1.419 84 H CB 0.976 30.654 29.762 -0.139 0.000 1.401 84 H HN 0.542 nan 8.280 nan 0.000 0.609 85 E N 3.559 123.447 120.200 -0.520 0.000 2.118 85 E HA -0.204 4.146 4.350 0.000 0.000 0.195 85 E C 1.482 178.039 176.600 -0.072 0.000 0.992 85 E CA 1.181 57.427 56.400 -0.257 0.000 0.804 85 E CB -0.024 29.500 29.700 -0.294 0.000 0.741 85 E HN 0.582 nan 8.360 nan 0.000 0.458 86 K N 0.484 120.947 120.400 0.104 0.000 2.057 86 K HA -0.150 4.170 4.320 0.000 0.000 0.207 86 K C 2.452 179.059 176.600 0.012 0.000 1.049 86 K CA 1.651 58.002 56.287 0.106 0.000 0.931 86 K CB -0.174 32.423 32.500 0.161 0.000 0.714 86 K HN 0.102 nan 8.250 nan 0.000 0.440 87 R N 0.701 121.189 120.500 -0.020 0.000 2.100 87 R HA -0.015 4.325 4.340 0.000 0.000 0.220 87 R C 0.005 176.232 176.300 -0.122 0.000 1.091 87 R CA 0.868 56.880 56.100 -0.146 0.000 0.986 87 R CB 0.203 30.302 30.300 -0.335 0.000 0.888 87 R HN -0.014 nan 8.270 nan 0.000 0.444 88 N N 0.512 119.164 118.700 -0.079 0.000 2.483 88 N HA 0.143 4.883 4.740 0.000 0.000 0.267 88 N C -0.676 174.827 175.510 -0.013 0.000 0.998 88 N CA -0.376 52.659 53.050 -0.025 0.000 0.918 88 N CB 1.573 40.091 38.487 0.052 0.000 1.215 88 N HN 0.020 nan 8.380 nan 0.000 0.500 89 K N 1.029 121.421 120.400 -0.013 0.000 2.334 89 K HA 0.222 4.542 4.320 0.000 0.000 0.195 89 K C -0.295 176.297 176.600 -0.015 0.000 1.045 89 K CA 0.363 56.638 56.287 -0.021 0.000 1.004 89 K CB 0.900 33.388 32.500 -0.020 0.000 0.837 89 K HN 0.194 nan 8.250 nan 0.000 0.510 90 V N 4.916 124.831 119.914 0.001 0.000 2.350 90 V HA 0.199 4.320 4.120 0.000 0.000 0.285 90 V C -2.227 173.872 176.094 0.008 0.000 1.014 90 V CA -1.835 60.466 62.300 0.001 0.000 0.831 90 V CB 1.061 32.889 31.823 0.008 0.000 1.000 90 V HN 0.137 nan 8.190 nan 0.000 0.433 91 P HA 0.400 nan 4.420 nan 0.000 0.275 91 P C -0.129 177.141 177.300 -0.049 0.000 1.227 91 P CA -0.069 63.003 63.100 -0.047 0.000 0.781 91 P CB 1.264 32.916 31.700 -0.081 0.000 0.906 92 A N 3.393 126.172 122.820 -0.070 0.000 2.310 92 A HA 0.271 4.591 4.320 0.000 0.000 0.260 92 A C 1.019 178.507 177.584 -0.159 0.000 1.112 92 A CA -0.261 51.751 52.037 -0.043 0.000 0.804 92 A CB 0.227 19.284 19.000 0.095 0.000 1.081 92 A HN 0.600 nan 8.150 nan 0.000 0.499 93 R N -0.869 119.576 120.500 -0.092 0.000 2.531 93 R HA 0.144 4.484 4.340 0.000 0.000 0.316 93 R C -0.693 175.554 176.300 -0.089 0.000 0.955 93 R CA -0.108 55.925 56.100 -0.111 0.000 1.120 93 R CB 0.066 30.351 30.300 -0.025 0.000 1.361 93 R HN 0.699 nan 8.270 nan 0.000 0.534 94 F N 0.943 120.884 119.950 -0.014 0.000 2.563 94 F HA 0.150 4.678 4.527 0.000 0.000 0.363 94 F C 1.038 176.824 175.800 -0.023 0.000 1.123 94 F CA 0.147 58.147 58.000 -0.001 0.000 1.307 94 F CB 0.586 39.586 39.000 -0.000 0.000 1.115 94 F HN -0.149 nan 8.300 nan 0.000 0.592 95 T N -1.597 113.042 114.554 0.141 0.000 3.192 95 T HA 0.305 4.655 4.350 0.000 0.000 0.295 95 T C -0.151 174.408 174.700 -0.235 0.000 0.947 95 T CA -0.214 61.847 62.100 -0.065 0.000 0.916 95 T CB -0.695 68.078 68.868 -0.160 0.000 1.169 95 T HN 0.808 nan 8.240 nan 0.000 0.540 96 H N 1.019 120.195 119.070 0.177 0.000 2.946 96 H HA 0.667 5.223 4.556 0.000 0.000 0.365 96 H C -1.136 174.212 175.328 0.033 0.000 1.197 96 H CA -0.769 55.330 56.048 0.085 0.000 1.131 96 H CB 2.056 31.842 29.762 0.040 0.000 1.849 96 H HN 0.093 nan 8.280 nan 0.000 0.555 97 N N 0.447 119.187 118.700 0.067 0.000 3.560 97 N HA -0.022 4.718 4.740 0.000 0.000 0.183 97 N C 0.050 175.470 175.510 -0.149 0.000 1.495 97 N CA 0.014 53.017 53.050 -0.079 0.000 0.793 97 N CB 0.681 39.069 38.487 -0.166 0.000 1.681 97 N HN 0.454 nan 8.380 nan 0.000 0.667 98 S N 1.652 117.297 115.700 -0.091 0.000 2.369 98 S HA -0.104 4.366 4.470 0.000 0.000 0.225 98 S C -0.979 173.531 174.600 -0.151 0.000 1.043 98 S CA 1.815 59.952 58.200 -0.106 0.000 1.074 98 S CB -0.394 62.765 63.200 -0.068 0.000 0.962 98 S HN 0.527 nan 8.310 nan 0.000 0.433 99 P HA -0.081 nan 4.420 nan 0.000 0.216 99 P C 1.511 178.703 177.300 -0.180 0.000 1.150 99 P CA 0.761 63.788 63.100 -0.123 0.000 0.843 99 P CB -0.012 31.632 31.700 -0.092 0.000 0.787 100 L N -0.096 120.967 121.223 -0.267 0.000 2.072 100 L HA -0.085 4.255 4.340 0.000 0.000 0.205 100 L C 2.092 178.482 176.870 -0.800 0.000 1.079 100 L CA 1.842 56.445 54.840 -0.394 0.000 0.752 100 L CB -1.081 40.742 42.059 -0.394 0.000 0.906 100 L HN -0.109 nan 8.230 nan 0.000 0.436 101 E N -0.495 119.145 120.200 -0.933 0.000 2.110 101 E HA -0.212 4.138 4.350 0.000 0.000 0.193 101 E C 2.084 178.377 176.600 -0.512 0.000 0.988 101 E CA 1.139 56.871 56.400 -1.114 0.000 0.804 101 E CB -0.055 29.350 29.700 -0.492 0.000 0.745 101 E HN 0.392 nan 8.360 nan 0.000 0.458 102 I N 0.993 121.398 120.570 -0.275 0.000 2.286 102 I HA -0.150 4.020 4.170 0.000 0.000 0.245 102 I C 2.459 178.549 176.117 -0.045 0.000 1.104 102 I CA 0.975 62.215 61.300 -0.100 0.000 1.397 102 I CB -1.463 36.495 38.000 -0.070 0.000 1.072 102 I HN 0.007 nan 8.210 nan 0.000 0.417 103 A N 0.982 123.757 122.820 -0.076 0.000 1.877 103 A HA -0.211 4.109 4.320 0.000 0.000 0.216 103 A C 1.928 179.595 177.584 0.138 0.000 1.186 103 A CA 1.741 53.787 52.037 0.014 0.000 0.620 103 A CB -1.293 17.707 19.000 0.001 0.000 0.822 103 A HN 0.652 nan 8.150 nan 0.000 0.443 104 W N 0.245 121.573 121.300 0.047 0.000 3.077 104 W HA 0.230 4.890 4.660 0.000 0.000 0.245 104 W C 0.734 177.282 176.519 0.048 0.000 1.316 104 W CA 0.903 58.282 57.345 0.057 0.000 1.537 104 W CB -1.507 28.000 29.460 0.078 0.000 1.131 104 W HN 0.112 nan 8.180 nan 0.000 0.695 105 T N 0.740 115.533 114.554 0.399 0.000 3.042 105 T HA 0.125 4.475 4.350 0.000 0.000 0.245 105 T C 1.895 176.687 174.700 0.153 0.000 1.029 105 T CA 0.934 63.196 62.100 0.271 0.000 1.120 105 T CB 0.145 69.145 68.868 0.220 0.000 0.917 105 T HN 0.110 nan 8.240 nan 0.000 0.467 106 I N 0.941 121.583 120.570 0.120 0.000 2.233 106 I HA -0.098 4.072 4.170 0.000 0.000 0.243 106 I C 2.419 178.582 176.117 0.076 0.000 1.093 106 I CA 0.731 62.078 61.300 0.079 0.000 1.380 106 I CB -0.334 37.699 38.000 0.054 0.000 1.067 106 I HN 0.035 nan 8.210 nan 0.000 0.413 107 V N 1.755 121.720 119.914 0.086 0.000 2.252 107 V HA -0.210 3.911 4.120 0.000 0.000 0.249 107 V C -0.255 175.875 176.094 0.058 0.000 1.056 107 V CA 2.370 64.709 62.300 0.065 0.000 1.022 107 V CB -1.947 29.913 31.823 0.062 0.000 0.641 107 V HN 0.311 nan 8.190 nan 0.000 0.445 108 P HA -0.140 nan 4.420 nan 0.000 0.215 108 P C 1.829 179.163 177.300 0.055 0.000 1.153 108 P CA 1.579 64.713 63.100 0.057 0.000 0.853 108 P CB -0.055 31.683 31.700 0.063 0.000 0.788 109 I N -1.228 119.380 120.570 0.063 0.000 2.163 109 I HA -0.220 3.951 4.170 0.000 0.000 0.243 109 I C 2.216 178.366 176.117 0.055 0.000 1.085 109 I CA 1.388 62.722 61.300 0.058 0.000 1.347 109 I CB -0.760 37.274 38.000 0.057 0.000 1.044 109 I HN -0.176 nan 8.210 nan 0.000 0.408 110 V N 1.059 121.005 119.914 0.054 0.000 2.343 110 V HA -0.287 3.833 4.120 0.000 0.000 0.247 110 V C 2.321 178.455 176.094 0.066 0.000 1.051 110 V CA 1.870 64.203 62.300 0.054 0.000 1.036 110 V CB -0.390 31.462 31.823 0.048 0.000 0.654 110 V HN 0.322 nan 8.190 nan 0.000 0.451 111 I N -0.455 120.149 120.570 0.057 0.000 2.151 111 I HA -0.303 3.867 4.170 0.000 0.000 0.243 111 I C 2.289 178.455 176.117 0.081 0.000 1.080 111 I CA 1.773 63.106 61.300 0.055 0.000 1.339 111 I CB -0.290 37.721 38.000 0.017 0.000 1.039 111 I HN 0.260 nan 8.210 nan 0.000 0.409 112 L N -0.386 120.880 121.223 0.071 0.000 2.201 112 L HA -0.165 4.175 4.340 0.000 0.000 0.212 112 L C 2.435 179.365 176.870 0.101 0.000 1.105 112 L CA 0.700 55.589 54.840 0.083 0.000 0.775 112 L CB -0.440 41.658 42.059 0.065 0.000 0.913 112 L HN 0.109 nan 8.230 nan 0.000 0.440 113 V N -0.149 119.817 119.914 0.087 0.000 2.379 113 V HA -0.203 3.918 4.120 0.000 0.000 0.245 113 V C 2.725 178.877 176.094 0.096 0.000 1.044 113 V CA 1.604 63.949 62.300 0.076 0.000 1.036 113 V CB -0.686 31.168 31.823 0.051 0.000 0.664 113 V HN 0.451 nan 8.190 nan 0.000 0.453 114 A N 0.145 123.050 122.820 0.141 0.000 1.902 114 A HA -0.176 4.144 4.320 0.000 0.000 0.217 114 A C 2.176 180.001 177.584 0.401 0.000 1.181 114 A CA 1.925 54.100 52.037 0.229 0.000 0.623 114 A CB -0.521 18.665 19.000 0.309 0.000 0.818 114 A HN 0.504 nan 8.150 nan 0.000 0.443 115 I N -0.417 120.394 120.570 0.401 0.000 2.202 115 I HA -0.179 3.991 4.170 0.000 0.000 0.242 115 I C 2.713 179.040 176.117 0.350 0.000 1.091 115 I CA 1.149 62.740 61.300 0.485 0.000 1.368 115 I CB -0.682 37.492 38.000 0.291 0.000 1.058 115 I HN 0.390 nan 8.210 nan 0.000 0.410 116 G N 0.467 109.395 108.800 0.213 0.000 2.432 116 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 116 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 116 G C 1.831 176.797 174.900 0.110 0.000 1.135 116 G CA 0.809 46.001 45.100 0.153 0.000 0.767 116 G HN 0.495 nan 8.290 nan 0.000 0.550 117 A N 0.013 122.861 122.820 0.046 0.000 1.969 117 A HA 0.226 4.547 4.320 0.000 0.000 0.218 117 A C 2.095 179.578 177.584 -0.170 0.000 1.169 117 A CA 0.968 52.936 52.037 -0.115 0.000 0.635 117 A CB -0.373 18.477 19.000 -0.251 0.000 0.810 117 A HN 0.364 nan 8.150 nan 0.000 0.445 118 F N -0.894 119.113 119.950 0.095 0.000 2.473 118 F HA -0.004 4.523 4.527 0.000 0.000 0.294 118 F C 2.823 178.704 175.800 0.136 0.000 1.103 118 F CA 0.953 59.007 58.000 0.090 0.000 1.442 118 F CB 0.187 39.261 39.000 0.125 0.000 1.097 118 F HN 0.316 nan 8.300 nan 0.000 0.547 119 S N 0.243 116.144 115.700 0.335 0.000 2.388 119 S HA -0.056 4.415 4.470 0.000 0.000 0.223 119 S C 2.025 176.758 174.600 0.221 0.000 1.034 119 S CA 0.539 58.903 58.200 0.274 0.000 0.963 119 S CB -0.362 62.990 63.200 0.254 0.000 0.827 119 S HN 0.337 nan 8.310 nan 0.000 0.481 120 L N 1.562 122.901 121.223 0.193 0.000 2.046 120 L HA -0.007 4.333 4.340 0.000 0.000 0.208 120 L C -0.793 176.238 176.870 0.268 0.000 1.077 120 L CA 1.438 56.418 54.840 0.233 0.000 0.747 120 L CB -1.258 40.898 42.059 0.162 0.000 0.896 120 L HN 0.319 nan 8.230 nan 0.000 0.432 121 P HA -0.148 nan 4.420 nan 0.000 0.215 121 P C 1.894 179.303 177.300 0.182 0.000 1.157 121 P CA 1.199 64.358 63.100 0.098 0.000 0.868 121 P CB 0.044 31.759 31.700 0.025 0.000 0.788 122 V N -0.480 119.539 119.914 0.174 0.000 2.343 122 V HA -0.215 3.905 4.120 0.000 0.000 0.247 122 V C 2.401 178.605 176.094 0.184 0.000 1.051 122 V CA 1.550 63.949 62.300 0.165 0.000 1.036 122 V CB -1.250 30.670 31.823 0.163 0.000 0.654 122 V HN 0.058 nan 8.190 nan 0.000 0.451 123 L N -0.667 120.683 121.223 0.211 0.000 2.046 123 L HA -0.099 4.241 4.340 0.000 0.000 0.208 123 L C 2.149 179.106 176.870 0.146 0.000 1.077 123 L CA 1.983 56.921 54.840 0.164 0.000 0.747 123 L CB -0.687 41.462 42.059 0.150 0.000 0.896 123 L HN 0.217 nan 8.230 nan 0.000 0.432 124 F N 0.074 120.072 119.950 0.079 0.000 2.102 124 F HA -0.201 4.326 4.527 0.000 0.000 0.298 124 F C 2.533 178.395 175.800 0.104 0.000 1.105 124 F CA 1.855 59.899 58.000 0.074 0.000 1.239 124 F CB -0.947 38.081 39.000 0.046 0.000 0.991 124 F HN 0.285 nan 8.300 nan 0.000 0.474 125 N N 0.245 119.125 118.700 0.302 0.000 2.094 125 N HA -0.237 4.503 4.740 0.000 0.000 0.191 125 N C 1.826 177.581 175.510 0.407 0.000 1.023 125 N CA 1.614 54.833 53.050 0.283 0.000 0.857 125 N CB -0.311 38.317 38.487 0.236 0.000 1.013 125 N HN 0.384 nan 8.380 nan 0.000 0.426 126 Q N -1.083 118.887 119.800 0.284 0.000 2.079 126 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 126 Q C 1.211 177.384 176.000 0.288 0.000 0.974 126 Q CA 1.078 57.012 55.803 0.218 0.000 0.840 126 Q CB 0.126 28.914 28.738 0.083 0.000 0.898 126 Q HN 0.452 nan 8.270 nan 0.000 0.430 127 Q N -0.034 119.876 119.800 0.182 0.000 2.384 127 Q HA 0.089 4.429 4.340 0.000 0.000 0.207 127 Q C -0.279 175.782 176.000 0.103 0.000 0.904 127 Q CA 0.380 56.245 55.803 0.105 0.000 0.933 127 Q CB 0.680 29.396 28.738 -0.037 0.000 1.077 127 Q HN 0.351 nan 8.270 nan 0.000 0.522 128 E N 1.409 121.679 120.200 0.117 0.000 2.105 128 E HA 0.145 4.495 4.350 0.000 0.000 0.285 128 E C -0.420 176.145 176.600 -0.057 0.000 1.055 128 E CA -0.290 56.127 56.400 0.029 0.000 0.843 128 E CB 0.892 30.608 29.700 0.027 0.000 1.067 128 E HN 0.022 nan 8.360 nan 0.000 0.398 129 I N 6.100 126.631 120.570 -0.064 0.000 2.436 129 I HA 0.123 4.293 4.170 0.000 0.000 0.289 129 I C -1.672 174.271 176.117 -0.291 0.000 1.083 129 I CA -2.191 59.022 61.300 -0.145 0.000 1.372 129 I CB -0.581 37.402 38.000 -0.028 0.000 1.408 129 I HN 0.333 nan 8.210 nan 0.000 0.516 130 P HA 0.271 nan 4.420 nan 0.000 0.282 130 P C -0.425 176.703 177.300 -0.287 0.000 1.287 130 P CA -0.712 62.116 63.100 -0.452 0.000 0.792 130 P CB 0.646 31.921 31.700 -0.709 0.000 1.163 131 E N -0.232 119.833 120.200 -0.226 0.000 2.417 131 E HA 0.334 4.685 4.350 0.000 0.000 0.261 131 E C -0.434 176.072 176.600 -0.157 0.000 1.000 131 E CA -0.123 56.183 56.400 -0.156 0.000 0.919 131 E CB -0.099 29.526 29.700 -0.126 0.000 0.955 131 E HN 0.476 nan 8.360 nan 0.000 0.455 132 A N 4.575 127.322 122.820 -0.122 0.000 2.401 132 A HA 0.137 4.457 4.320 0.000 0.000 0.259 132 A C 0.282 177.812 177.584 -0.091 0.000 1.103 132 A CA -0.422 51.547 52.037 -0.114 0.000 0.789 132 A CB 0.472 19.415 19.000 -0.095 0.000 1.035 132 A HN 0.794 nan 8.150 nan 0.000 0.491 133 D N 0.812 121.152 120.400 -0.100 0.000 2.201 133 D HA 0.093 4.733 4.640 0.000 0.000 0.209 133 D C 0.148 176.423 176.300 -0.042 0.000 0.961 133 D CA 1.382 55.341 54.000 -0.068 0.000 0.861 133 D CB 0.252 41.003 40.800 -0.082 0.000 0.997 133 D HN 0.266 nan 8.370 nan 0.000 0.486 134 V N 0.590 120.453 119.914 -0.086 0.000 2.709 134 V HA 0.383 4.503 4.120 0.000 0.000 0.308 134 V C -0.289 175.744 176.094 -0.102 0.000 1.062 134 V CA -0.604 61.665 62.300 -0.052 0.000 0.901 134 V CB 2.319 34.076 31.823 -0.109 0.000 1.003 134 V HN -0.135 nan 8.190 nan 0.000 0.425 135 T N 3.709 118.227 114.554 -0.059 0.000 2.812 135 T HA 0.689 5.039 4.350 0.000 0.000 0.282 135 T C -0.676 173.914 174.700 -0.183 0.000 0.990 135 T CA -0.435 61.600 62.100 -0.108 0.000 0.960 135 T CB 1.657 70.491 68.868 -0.056 0.000 0.948 135 T HN 0.391 nan 8.240 nan 0.000 0.438 136 V N 3.371 123.126 119.914 -0.265 0.000 2.588 136 V HA 0.537 4.657 4.120 0.000 0.000 0.304 136 V C -0.156 175.788 176.094 -0.249 0.000 1.042 136 V CA -1.063 61.015 62.300 -0.370 0.000 0.877 136 V CB 2.050 33.583 31.823 -0.484 0.000 0.996 136 V HN 0.768 nan 8.190 nan 0.000 0.425 137 K N 3.623 123.910 120.400 -0.188 0.000 2.240 137 K HA 0.712 5.032 4.320 0.000 0.000 0.271 137 K C -1.422 175.056 176.600 -0.203 0.000 1.018 137 K CA -0.392 55.797 56.287 -0.165 0.000 0.874 137 K CB 1.636 34.082 32.500 -0.091 0.000 1.098 137 K HN 0.507 nan 8.250 nan 0.000 0.458 138 V N 3.782 123.518 119.914 -0.295 0.000 2.417 138 V HA 0.323 4.444 4.120 0.000 0.000 0.291 138 V C -0.468 175.491 176.094 -0.226 0.000 1.024 138 V CA -0.705 61.353 62.300 -0.403 0.000 0.861 138 V CB 1.751 33.119 31.823 -0.759 0.000 0.985 138 V HN 0.854 nan 8.190 nan 0.000 0.436 139 T N 3.458 117.911 114.554 -0.168 0.000 2.792 139 T HA 0.558 4.908 4.350 0.000 0.000 0.280 139 T C 0.389 174.923 174.700 -0.278 0.000 0.990 139 T CA -0.389 61.571 62.100 -0.233 0.000 0.960 139 T CB 1.575 70.233 68.868 -0.350 0.000 0.939 139 T HN 0.913 nan 8.240 nan 0.000 0.439 140 G N 2.247 110.794 108.800 -0.423 0.000 2.339 140 G HA2 0.553 4.513 3.960 0.000 0.000 0.287 140 G HA3 0.553 4.513 3.960 0.000 0.000 0.287 140 G C -1.331 172.807 174.900 -1.270 0.000 1.163 140 G CA -0.211 44.249 45.100 -1.067 0.000 0.872 140 G HN 0.586 nan 8.290 nan 0.000 0.464 141 Y N -0.237 119.237 120.300 -1.377 0.000 2.570 141 Y HA 0.371 4.921 4.550 0.000 0.000 0.345 141 Y C 0.529 175.751 175.900 -1.130 0.000 1.014 141 Y CA -0.951 56.489 58.100 -1.100 0.000 1.063 141 Y CB 1.854 39.474 38.460 -1.399 0.000 1.272 141 Y HN 0.416 nan 8.280 nan 0.000 0.477 142 Q N 2.054 121.446 119.800 -0.680 0.000 2.344 142 Q HA 0.112 4.453 4.340 0.000 0.000 0.253 142 Q C -1.363 174.314 176.000 -0.539 0.000 1.050 142 Q CA 0.140 55.154 55.803 -1.315 0.000 0.912 142 Q CB 0.542 28.148 28.738 -1.887 0.000 1.258 142 Q HN 0.518 nan 8.270 nan 0.000 0.443 143 W N 5.446 126.860 121.300 0.191 0.000 2.492 143 W HA 0.248 4.908 4.660 0.000 0.000 0.287 143 W C -0.972 175.606 176.519 0.098 0.000 1.008 143 W CA -0.617 56.763 57.345 0.059 0.000 1.557 143 W CB 0.486 30.044 29.460 0.164 0.000 1.419 143 W HN 0.599 nan 8.180 nan 0.000 0.408 144 Y N -0.903 119.283 120.300 -0.189 0.000 2.814 144 Y HA 0.599 5.149 4.550 0.000 0.000 0.348 144 Y C -1.843 173.800 175.900 -0.429 0.000 1.245 144 Y CA -2.494 55.437 58.100 -0.282 0.000 1.086 144 Y CB 0.523 38.647 38.460 -0.559 0.000 1.373 144 Y HN 0.034 nan 8.280 nan 0.000 0.451 145 W N 0.817 122.157 121.300 0.067 0.000 2.606 145 W HA 0.742 5.402 4.660 0.001 0.000 0.332 145 W C 0.073 176.587 176.519 -0.009 0.000 1.052 145 W CA -0.988 56.329 57.345 -0.046 0.000 1.223 145 W CB 2.450 31.892 29.460 -0.031 0.000 1.383 145 W HN 0.901 nan 8.180 nan 0.000 0.524 146 G N 1.686 110.590 108.800 0.173 0.000 2.379 146 G HA2 0.629 4.590 3.960 0.000 0.000 0.327 146 G HA3 0.629 4.590 3.960 0.000 0.000 0.327 146 G C -2.115 172.599 174.900 -0.310 0.000 1.145 146 G CA -0.492 44.670 45.100 0.103 0.000 0.905 146 G HN 0.414 nan 8.290 nan 0.000 0.466 147 Y N 0.208 120.419 120.300 -0.149 0.000 2.376 147 Y HA 0.515 5.066 4.550 0.000 0.000 0.340 147 Y C 0.299 176.080 175.900 -0.197 0.000 0.965 147 Y CA -0.785 57.141 58.100 -0.290 0.000 1.078 147 Y CB 2.584 40.689 38.460 -0.592 0.000 1.193 147 Y HN 0.510 nan 8.280 nan 0.000 0.452 148 E N 2.420 122.661 120.200 0.068 0.000 2.256 148 E HA 0.345 4.695 4.350 0.000 0.000 0.268 148 E C -1.957 174.757 176.600 0.190 0.000 0.877 148 E CA -0.908 55.591 56.400 0.165 0.000 0.757 148 E CB 1.215 30.972 29.700 0.095 0.000 1.183 148 E HN 0.614 nan 8.360 nan 0.000 0.418 149 Y N 5.125 125.505 120.300 0.134 0.000 2.593 149 Y HA 0.237 4.787 4.550 0.000 0.000 0.331 149 Y C -1.593 174.369 175.900 0.102 0.000 0.986 149 Y CA -2.309 55.878 58.100 0.146 0.000 1.262 149 Y CB 1.068 39.660 38.460 0.220 0.000 1.098 149 Y HN 0.472 nan 8.280 nan 0.000 0.506 150 P HA -0.167 nan 4.420 nan 0.000 0.216 150 P C 0.616 177.987 177.300 0.118 0.000 1.150 150 P CA 1.518 64.688 63.100 0.116 0.000 0.837 150 P CB 0.611 32.348 31.700 0.061 0.000 0.786 151 D N -0.242 120.237 120.400 0.132 0.000 2.264 151 D HA -0.100 4.540 4.640 0.000 0.000 0.208 151 D C 1.495 177.864 176.300 0.115 0.000 0.966 151 D CA 0.982 55.050 54.000 0.114 0.000 0.864 151 D CB -0.080 40.791 40.800 0.119 0.000 0.933 151 D HN 0.329 nan 8.370 nan 0.000 0.499 152 E N -0.098 120.194 120.200 0.153 0.000 2.539 152 E HA 0.049 4.400 4.350 0.000 0.000 0.215 152 E C 0.042 176.697 176.600 0.092 0.000 0.965 152 E CA -0.084 56.373 56.400 0.095 0.000 1.019 152 E CB 0.569 30.308 29.700 0.064 0.000 1.059 152 E HN 0.269 nan 8.360 nan 0.000 0.496 153 E N 0.757 121.035 120.200 0.131 0.000 2.440 153 E HA -0.207 4.143 4.350 0.000 0.000 0.246 153 E C -0.468 176.216 176.600 0.141 0.000 1.165 153 E CA 0.296 56.777 56.400 0.135 0.000 0.726 153 E CB -1.431 28.346 29.700 0.129 0.000 1.271 153 E HN 0.320 nan 8.360 nan 0.000 0.397 154 I N 0.918 121.572 120.570 0.141 0.000 2.392 154 I HA 0.288 4.459 4.170 0.000 0.000 0.295 154 I C 0.418 176.708 176.117 0.288 0.000 0.985 154 I CA -0.371 61.009 61.300 0.133 0.000 1.221 154 I CB 1.642 39.537 38.000 -0.175 0.000 1.366 154 I HN 0.070 nan 8.210 nan 0.000 0.467 155 S N 6.128 122.026 115.700 0.330 0.000 2.536 155 S HA 0.841 5.311 4.470 0.000 0.000 0.271 155 S C -0.881 173.982 174.600 0.439 0.000 1.134 155 S CA -0.706 57.678 58.200 0.307 0.000 0.897 155 S CB 1.778 65.102 63.200 0.207 0.000 1.094 155 S HN 0.571 nan 8.310 nan 0.000 0.473 156 F N -0.997 119.161 119.950 0.348 0.000 2.713 156 F HA 0.920 5.447 4.527 0.000 0.000 0.311 156 F C -1.060 174.975 175.800 0.392 0.000 1.141 156 F CA -1.062 57.145 58.000 0.345 0.000 0.939 156 F CB 0.601 39.827 39.000 0.377 0.000 1.325 156 F HN 0.487 nan 8.300 nan 0.000 0.453 157 E N 0.210 120.715 120.200 0.508 0.000 2.235 157 E HA 0.651 5.001 4.350 0.000 0.000 0.265 157 E C -1.347 175.547 176.600 0.490 0.000 0.940 157 E CA -1.060 55.550 56.400 0.349 0.000 0.819 157 E CB 1.945 31.692 29.700 0.079 0.000 1.206 157 E HN 0.679 nan 8.360 nan 0.000 0.409 158 S N 1.503 117.411 115.700 0.345 0.000 2.779 158 S HA 0.509 4.979 4.470 0.000 0.000 0.293 158 S C -1.780 172.959 174.600 0.231 0.000 1.150 158 S CA -0.573 57.916 58.200 0.482 0.000 1.057 158 S CB -0.039 63.636 63.200 0.791 0.000 1.021 158 S HN 0.392 nan 8.310 nan 0.000 0.485 159 Y N 2.842 123.366 120.300 0.374 0.000 2.409 159 Y HA 0.464 5.014 4.550 0.000 0.000 0.339 159 Y C 0.646 176.707 175.900 0.269 0.000 1.033 159 Y CA -1.049 57.232 58.100 0.302 0.000 1.094 159 Y CB 1.342 39.912 38.460 0.183 0.000 1.210 159 Y HN 0.606 nan 8.280 nan 0.000 0.456 160 M N 3.583 123.416 119.600 0.387 0.000 2.248 160 M HA 0.102 4.582 4.480 0.000 0.000 0.343 160 M C -0.673 175.774 176.300 0.245 0.000 1.243 160 M CA 0.458 55.912 55.300 0.256 0.000 1.025 160 M CB 0.177 32.895 32.600 0.197 0.000 1.759 160 M HN 0.606 nan 8.290 nan 0.000 0.452 161 I N 5.282 125.975 120.570 0.205 0.000 2.505 161 I HA 0.109 4.279 4.170 0.000 0.000 0.287 161 I C 1.182 177.463 176.117 0.274 0.000 1.104 161 I CA 0.929 62.358 61.300 0.216 0.000 1.387 161 I CB 0.076 38.202 38.000 0.210 0.000 1.404 161 I HN 1.073 nan 8.210 nan 0.000 0.528 162 G N 3.750 112.678 108.800 0.214 0.000 2.231 162 G HA2 -0.235 3.725 3.960 0.000 0.000 0.206 162 G HA3 -0.235 3.725 3.960 0.000 0.000 0.206 162 G C 0.301 175.275 174.900 0.124 0.000 0.996 162 G CA -0.002 45.229 45.100 0.219 0.000 0.645 162 G HN 0.708 nan 8.290 nan 0.000 0.498 163 S N 0.846 116.623 115.700 0.129 0.000 2.584 163 S HA 0.524 4.995 4.470 0.000 0.000 0.270 163 S C -0.686 173.943 174.600 0.048 0.000 1.346 163 S CA -0.187 58.074 58.200 0.100 0.000 1.018 163 S CB 1.846 65.179 63.200 0.221 0.000 0.899 163 S HN 0.004 nan 8.310 nan 0.000 0.542 164 P HA -0.153 nan 4.420 nan 0.000 0.216 164 P C 1.551 178.828 177.300 -0.039 0.000 1.154 164 P CA 2.158 65.261 63.100 0.006 0.000 0.865 164 P CB -0.286 31.435 31.700 0.035 0.000 0.789 165 A N -0.728 122.039 122.820 -0.089 0.000 2.019 165 A HA -0.155 4.165 4.320 0.000 0.000 0.219 165 A C 2.013 179.457 177.584 -0.233 0.000 1.164 165 A CA 2.222 54.081 52.037 -0.296 0.000 0.644 165 A CB -1.777 16.725 19.000 -0.830 0.000 0.805 165 A HN 0.368 nan 8.150 nan 0.000 0.449 166 T N -4.867 109.625 114.554 -0.103 0.000 3.144 166 T HA 0.426 4.776 4.350 0.000 0.000 0.249 166 T C 1.276 175.966 174.700 -0.018 0.000 1.089 166 T CA 1.005 63.085 62.100 -0.033 0.000 0.989 166 T CB 0.139 69.037 68.868 0.049 0.000 0.992 166 T HN 1.633 nan 8.240 nan 0.000 0.540 167 G N -0.031 108.750 108.800 -0.031 0.000 2.176 167 G HA2 -0.069 3.892 3.960 0.000 0.000 0.232 167 G HA3 -0.069 3.892 3.960 0.000 0.000 0.232 167 G C 0.483 175.372 174.900 -0.017 0.000 0.986 167 G CA -0.194 44.892 45.100 -0.023 0.000 0.643 167 G HN 1.011 nan 8.290 nan 0.000 0.522 168 G N -0.061 108.734 108.800 -0.008 0.000 2.531 168 G HA2 0.572 4.532 3.960 0.000 0.000 0.281 168 G HA3 0.572 4.532 3.960 0.000 0.000 0.281 168 G C 0.074 174.956 174.900 -0.030 0.000 1.382 168 G CA 0.568 45.659 45.100 -0.015 0.000 1.045 168 G HN 0.748 nan 8.290 nan 0.000 0.533 169 D N -2.204 118.166 120.400 -0.051 0.000 2.940 169 D HA 0.128 4.768 4.640 0.000 0.000 0.366 169 D C 0.276 176.479 176.300 -0.162 0.000 1.446 169 D CA -0.805 53.144 54.000 -0.084 0.000 0.780 169 D CB -0.505 40.257 40.800 -0.064 0.000 1.206 169 D HN 0.233 nan 8.370 nan 0.000 0.454 170 N N 0.733 119.322 118.700 -0.184 0.000 2.882 170 N HA -0.166 4.574 4.740 0.000 0.000 0.249 170 N C -0.624 174.810 175.510 -0.127 0.000 1.079 170 N CA 1.006 53.799 53.050 -0.427 0.000 0.800 170 N CB -1.058 36.716 38.487 -1.189 0.000 1.124 170 N HN 0.751 nan 8.380 nan 0.000 0.557 171 R N -1.567 118.975 120.500 0.070 0.000 2.808 171 R HA 0.662 5.002 4.340 0.000 0.000 0.272 171 R C 0.007 176.108 176.300 -0.332 0.000 0.995 171 R CA -1.048 55.097 56.100 0.076 0.000 0.917 171 R CB 0.854 31.146 30.300 -0.014 0.000 1.217 171 R HN -0.064 nan 8.270 nan 0.000 0.471 172 M N 2.273 121.479 119.600 -0.655 0.000 2.249 172 M HA 0.198 4.678 4.480 0.000 0.000 0.340 172 M C -0.805 175.279 176.300 -0.360 0.000 1.166 172 M CA 0.925 55.755 55.300 -0.783 0.000 1.115 172 M CB 0.536 32.802 32.600 -0.556 0.000 1.606 172 M HN 0.888 nan 8.290 nan 0.000 0.448 173 S N 3.822 119.341 115.700 -0.301 0.000 2.587 173 S HA 0.647 5.117 4.470 0.000 0.000 0.269 173 S C -2.673 171.846 174.600 -0.134 0.000 1.154 173 S CA -0.982 57.117 58.200 -0.168 0.000 0.824 173 S CB 1.012 64.133 63.200 -0.132 0.000 1.118 173 S HN 0.501 nan 8.310 nan 0.000 0.462 174 P HA -0.082 nan 4.420 nan 0.000 0.215 174 P C 0.985 178.253 177.300 -0.054 0.000 1.157 174 P CA 1.629 64.691 63.100 -0.062 0.000 0.874 174 P CB -0.032 31.641 31.700 -0.045 0.000 0.790 175 E N -0.766 119.403 120.200 -0.052 0.000 2.051 175 E HA -0.123 4.227 4.350 0.000 0.000 0.192 175 E C 2.055 178.634 176.600 -0.035 0.000 0.991 175 E CA 0.959 57.337 56.400 -0.036 0.000 0.799 175 E CB -1.326 28.355 29.700 -0.032 0.000 0.748 175 E HN 0.014 nan 8.360 nan 0.000 0.449 176 V N 0.938 120.810 119.914 -0.070 0.000 2.295 176 V HA -0.279 3.841 4.120 0.000 0.000 0.246 176 V C 2.384 178.446 176.094 -0.053 0.000 1.049 176 V CA 2.110 64.366 62.300 -0.073 0.000 1.024 176 V CB -0.465 31.240 31.823 -0.197 0.000 0.648 176 V HN 0.321 nan 8.190 nan 0.000 0.447 177 E N -0.170 119.978 120.200 -0.085 0.000 2.058 177 E HA -0.347 4.003 4.350 0.000 0.000 0.194 177 E C 2.228 178.830 176.600 0.003 0.000 0.997 177 E CA 1.866 58.240 56.400 -0.043 0.000 0.801 177 E CB -0.136 29.531 29.700 -0.056 0.000 0.746 177 E HN 0.550 nan 8.360 nan 0.000 0.450 178 Q N 0.620 120.418 119.800 -0.003 0.000 2.050 178 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 178 Q C 2.053 178.073 176.000 0.034 0.000 0.980 178 Q CA 2.021 57.832 55.803 0.012 0.000 0.840 178 Q CB -0.128 28.611 28.738 0.002 0.000 0.898 178 Q HN 0.404 nan 8.270 nan 0.000 0.424 179 Q N -0.504 119.320 119.800 0.041 0.000 2.096 179 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 179 Q C 2.150 178.222 176.000 0.120 0.000 0.982 179 Q CA 1.544 57.391 55.803 0.073 0.000 0.850 179 Q CB -0.179 28.605 28.738 0.076 0.000 0.901 179 Q HN 0.391 nan 8.270 nan 0.000 0.422 180 L N -0.009 121.294 121.223 0.133 0.000 2.056 180 L HA -0.195 4.145 4.340 0.000 0.000 0.207 180 L C 2.249 179.231 176.870 0.188 0.000 1.078 180 L CA 0.927 55.897 54.840 0.217 0.000 0.749 180 L CB -0.265 41.906 42.059 0.186 0.000 0.901 180 L HN 0.238 nan 8.230 nan 0.000 0.433 181 I N -0.490 120.142 120.570 0.102 0.000 2.252 181 I HA -0.253 3.917 4.170 0.000 0.000 0.245 181 I C 2.351 178.486 176.117 0.029 0.000 1.102 181 I CA 1.238 62.573 61.300 0.059 0.000 1.385 181 I CB -0.241 37.781 38.000 0.037 0.000 1.064 181 I HN 0.227 nan 8.210 nan 0.000 0.414 182 E N 0.825 121.047 120.200 0.037 0.000 2.153 182 E HA -0.170 4.180 4.350 0.000 0.000 0.194 182 E C 2.060 178.664 176.600 0.007 0.000 0.988 182 E CA 1.156 57.569 56.400 0.021 0.000 0.811 182 E CB -0.129 29.589 29.700 0.030 0.000 0.746 182 E HN 0.507 nan 8.360 nan 0.000 0.466 183 A N -0.072 122.767 122.820 0.032 0.000 2.238 183 A HA 0.277 4.597 4.320 0.000 0.000 0.208 183 A C 1.569 178.965 177.584 -0.314 0.000 1.177 183 A CA 0.752 52.779 52.037 -0.016 0.000 0.804 183 A CB -0.127 18.991 19.000 0.195 0.000 0.823 183 A HN 0.316 nan 8.150 nan 0.000 0.482 184 G N -2.495 106.148 108.800 -0.262 0.000 2.131 184 G HA2 -0.239 3.721 3.960 0.000 0.000 0.223 184 G HA3 -0.239 3.721 3.960 0.000 0.000 0.223 184 G C -0.114 174.531 174.900 -0.426 0.000 0.990 184 G CA 0.371 45.258 45.100 -0.354 0.000 0.671 184 G HN 0.445 nan 8.290 nan 0.000 0.521 185 Y N 0.428 120.772 120.300 0.074 0.000 2.772 185 Y HA 0.817 5.368 4.550 0.000 0.000 0.324 185 Y C 0.886 176.822 175.900 0.061 0.000 1.169 185 Y CA -0.548 57.603 58.100 0.085 0.000 1.198 185 Y CB 1.133 39.662 38.460 0.115 0.000 1.402 185 Y HN 0.505 nan 8.280 nan 0.000 0.577 186 S N -0.290 115.562 115.700 0.254 0.000 2.806 186 S HA 0.425 4.896 4.470 0.000 0.000 0.315 186 S C 0.629 175.303 174.600 0.123 0.000 1.127 186 S CA -0.906 57.378 58.200 0.141 0.000 0.918 186 S CB 1.592 64.852 63.200 0.100 0.000 1.240 186 S HN 0.737 nan 8.310 nan 0.000 0.552 187 R N 0.069 120.615 120.500 0.077 0.000 2.237 187 R HA -0.007 4.333 4.340 0.000 0.000 0.219 187 R C 0.133 176.482 176.300 0.081 0.000 1.080 187 R CA 1.323 57.461 56.100 0.063 0.000 0.995 187 R CB -0.868 29.441 30.300 0.014 0.000 0.875 187 R HN 0.533 nan 8.270 nan 0.000 0.462 188 D N 1.688 122.126 120.400 0.063 0.000 2.263 188 D HA -0.119 4.521 4.640 0.000 0.000 0.208 188 D C 0.738 177.039 176.300 0.001 0.000 0.971 188 D CA 1.143 55.169 54.000 0.042 0.000 0.867 188 D CB 0.029 40.853 40.800 0.040 0.000 0.929 188 D HN 0.398 nan 8.370 nan 0.000 0.492 189 E N -0.541 119.650 120.200 -0.015 0.000 2.465 189 E HA 0.086 4.437 4.350 0.000 0.000 0.191 189 E C 0.055 176.519 176.600 -0.227 0.000 1.053 189 E CA -0.446 55.828 56.400 -0.211 0.000 0.869 189 E CB -0.163 29.391 29.700 -0.244 0.000 0.977 189 E HN 0.123 nan 8.360 nan 0.000 0.483 190 F N 0.921 120.768 119.950 -0.171 0.000 2.607 190 F HA -0.000 4.527 4.527 0.000 0.000 0.374 190 F C 1.026 176.741 175.800 -0.141 0.000 1.104 190 F CA 0.348 58.271 58.000 -0.129 0.000 1.296 190 F CB 0.252 39.216 39.000 -0.059 0.000 1.085 190 F HN 0.067 nan 8.300 nan 0.000 0.584 191 L N 2.939 123.558 121.223 -1.008 0.000 4.342 191 L HA -0.366 3.974 4.340 0.000 0.000 0.395 191 L C 1.119 177.726 176.870 -0.439 0.000 0.764 191 L CA 0.979 55.380 54.840 -0.732 0.000 2.417 191 L CB -1.567 40.136 42.059 -0.593 0.000 1.210 191 L HN 0.684 nan 8.230 nan 0.000 0.626 192 L N -0.676 120.229 121.223 -0.530 0.000 2.349 192 L HA 0.403 4.744 4.340 0.000 0.000 0.200 192 L C 1.511 177.969 176.870 -0.687 0.000 1.064 192 L CA 0.708 55.119 54.840 -0.715 0.000 0.821 192 L CB -0.005 41.302 42.059 -1.254 0.000 1.027 192 L HN 0.262 nan 8.230 nan 0.000 0.476 193 A N 0.923 123.303 122.820 -0.733 0.000 2.477 193 A HA 0.402 4.722 4.320 0.000 0.000 0.246 193 A C 0.303 177.832 177.584 -0.092 0.000 1.078 193 A CA 0.200 51.934 52.037 -0.505 0.000 0.770 193 A CB -0.176 18.314 19.000 -0.850 0.000 1.011 193 A HN 0.384 nan 8.150 nan 0.000 0.494 194 T N -0.783 113.831 114.554 0.100 0.000 2.942 194 T HA 0.498 4.848 4.350 0.000 0.000 0.289 194 T C 0.651 175.541 174.700 0.318 0.000 1.044 194 T CA -0.027 62.223 62.100 0.250 0.000 1.023 194 T CB 1.470 70.538 68.868 0.333 0.000 1.123 194 T HN 0.630 nan 8.240 nan 0.000 0.512 195 D N 0.772 121.375 120.400 0.340 0.000 2.144 195 D HA -0.053 4.587 4.640 0.000 0.000 0.200 195 D C 0.968 177.454 176.300 0.310 0.000 0.978 195 D CA 1.338 55.527 54.000 0.316 0.000 0.833 195 D CB -0.893 40.084 40.800 0.295 0.000 0.961 195 D HN 0.770 nan 8.370 nan 0.000 0.470 196 T N -2.391 112.376 114.554 0.355 0.000 2.885 196 T HA 0.768 5.119 4.350 0.000 0.000 0.285 196 T C -0.395 174.509 174.700 0.339 0.000 1.019 196 T CA -0.761 61.521 62.100 0.303 0.000 1.010 196 T CB 2.278 71.349 68.868 0.337 0.000 1.022 196 T HN 0.310 nan 8.240 nan 0.000 0.466 197 A N 3.221 126.174 122.820 0.221 0.000 2.330 197 A HA 0.761 5.081 4.320 0.000 0.000 0.329 197 A C -0.039 177.630 177.584 0.141 0.000 1.135 197 A CA -1.159 50.986 52.037 0.179 0.000 0.817 197 A CB 1.268 20.340 19.000 0.120 0.000 1.269 197 A HN 1.072 nan 8.150 nan 0.000 0.469 198 M N 2.851 122.474 119.600 0.037 0.000 2.108 198 M HA 0.440 4.921 4.480 0.000 0.000 0.347 198 M C -1.508 174.796 176.300 0.006 0.000 1.326 198 M CA -0.154 55.175 55.300 0.048 0.000 1.126 198 M CB -0.035 32.465 32.600 -0.167 0.000 1.606 198 M HN 0.367 nan 8.290 nan 0.000 0.462 199 V N 6.689 126.468 119.914 -0.225 0.000 2.427 199 V HA 0.639 4.759 4.120 0.000 0.000 0.286 199 V C -0.208 175.822 176.094 -0.108 0.000 1.034 199 V CA -0.595 61.439 62.300 -0.443 0.000 0.893 199 V CB 1.326 32.316 31.823 -1.387 0.000 0.982 199 V HN 0.745 nan 8.190 nan 0.000 0.452 200 V N 3.168 123.026 119.914 -0.092 0.000 3.049 200 V HA 0.782 4.902 4.120 0.000 0.000 0.309 200 V C -2.878 173.009 176.094 -0.345 0.000 1.148 200 V CA -2.493 59.636 62.300 -0.286 0.000 0.990 200 V CB 2.498 34.263 31.823 -0.098 0.000 1.039 200 V HN 0.659 nan 8.190 nan 0.000 0.430 201 P HA 0.251 nan 4.420 nan 0.000 0.278 201 P C -0.043 177.169 177.300 -0.146 0.000 1.238 201 P CA -0.037 62.903 63.100 -0.266 0.000 0.794 201 P CB 1.788 33.325 31.700 -0.271 0.000 0.955 202 V N 3.877 123.760 119.914 -0.052 0.000 2.872 202 V HA -0.015 4.106 4.120 0.000 0.000 0.307 202 V C 1.048 177.114 176.094 -0.047 0.000 1.072 202 V CA 0.544 62.826 62.300 -0.031 0.000 1.148 202 V CB -0.860 30.973 31.823 0.016 0.000 0.954 202 V HN 0.756 nan 8.190 nan 0.000 0.490 203 N N 2.505 121.175 118.700 -0.050 0.000 2.741 203 N HA -0.139 4.601 4.740 0.000 0.000 0.251 203 N C -0.454 175.019 175.510 -0.062 0.000 1.112 203 N CA 1.040 54.063 53.050 -0.044 0.000 0.750 203 N CB -0.609 37.865 38.487 -0.022 0.000 1.119 203 N HN 0.655 nan 8.380 nan 0.000 0.561 204 K N 0.536 120.875 120.400 -0.102 0.000 2.318 204 K HA 0.369 4.689 4.320 0.000 0.000 0.249 204 K C -0.021 176.478 176.600 -0.168 0.000 0.942 204 K CA -0.396 55.817 56.287 -0.123 0.000 0.808 204 K CB 1.441 33.856 32.500 -0.142 0.000 1.189 204 K HN -0.142 nan 8.250 nan 0.000 0.428 205 T N 1.783 116.249 114.554 -0.146 0.000 2.769 205 T HA 0.161 4.511 4.350 0.000 0.000 0.293 205 T C 0.171 174.719 174.700 -0.253 0.000 0.931 205 T CA -0.311 61.698 62.100 -0.151 0.000 1.139 205 T CB 0.144 68.925 68.868 -0.145 0.000 0.881 205 T HN 0.124 nan 8.240 nan 0.000 0.532 206 V N 5.094 124.735 119.914 -0.456 0.000 2.394 206 V HA 0.362 4.482 4.120 0.000 0.000 0.282 206 V C 0.162 176.006 176.094 -0.417 0.000 1.031 206 V CA -0.747 61.191 62.300 -0.603 0.000 0.881 206 V CB 1.615 32.713 31.823 -1.209 0.000 0.982 206 V HN 0.620 nan 8.190 nan 0.000 0.451 207 V N 5.906 125.674 119.914 -0.243 0.000 2.384 207 V HA 0.431 4.552 4.120 0.000 0.000 0.287 207 V C -0.127 175.875 176.094 -0.154 0.000 1.020 207 V CA -0.508 61.718 62.300 -0.123 0.000 0.850 207 V CB 1.891 33.668 31.823 -0.077 0.000 0.987 207 V HN 0.629 nan 8.190 nan 0.000 0.436 208 V N 5.542 125.381 119.914 -0.126 0.000 2.398 208 V HA 0.416 4.536 4.120 0.000 0.000 0.286 208 V C -0.148 175.843 176.094 -0.172 0.000 1.026 208 V CA -0.645 61.529 62.300 -0.209 0.000 0.868 208 V CB 1.615 33.244 31.823 -0.322 0.000 0.982 208 V HN 0.912 nan 8.190 nan 0.000 0.443 209 Q N 3.380 123.067 119.800 -0.189 0.000 2.314 209 Q HA 0.618 4.958 4.340 0.000 0.000 0.259 209 Q C -1.105 174.790 176.000 -0.174 0.000 0.951 209 Q CA -0.495 55.225 55.803 -0.139 0.000 0.909 209 Q CB 2.291 30.967 28.738 -0.103 0.000 1.236 209 Q HN 0.605 nan 8.270 nan 0.000 0.444 210 V N 2.063 121.900 119.914 -0.129 0.000 2.459 210 V HA 0.651 4.771 4.120 0.000 0.000 0.295 210 V C -0.052 176.011 176.094 -0.051 0.000 1.029 210 V CA -0.478 61.754 62.300 -0.114 0.000 0.874 210 V CB 1.775 33.562 31.823 -0.061 0.000 0.985 210 V HN 0.789 nan 8.190 nan 0.000 0.438 211 T N 2.611 117.133 114.554 -0.053 0.000 2.843 211 T HA 0.720 5.071 4.350 0.000 0.000 0.302 211 T C -0.308 174.344 174.700 -0.080 0.000 1.232 211 T CA 0.028 62.094 62.100 -0.056 0.000 1.009 211 T CB 1.918 70.735 68.868 -0.083 0.000 1.254 211 T HN 1.022 nan 8.240 nan 0.000 0.504 212 G N 0.278 109.023 108.800 -0.091 0.000 2.388 212 G HA2 0.606 4.566 3.960 0.000 0.000 0.330 212 G HA3 0.606 4.566 3.960 0.000 0.000 0.330 212 G C 0.697 175.454 174.900 -0.239 0.000 1.142 212 G CA -0.047 44.970 45.100 -0.138 0.000 0.908 212 G HN 0.917 nan 8.290 nan 0.000 0.473 213 A N 0.878 123.455 122.820 -0.405 0.000 2.095 213 A HA 0.261 4.581 4.320 0.000 0.000 0.212 213 A C 1.472 178.936 177.584 -0.201 0.000 1.162 213 A CA 1.810 53.619 52.037 -0.380 0.000 0.753 213 A CB 0.115 18.688 19.000 -0.712 0.000 0.840 213 A HN 0.616 nan 8.150 nan 0.000 0.468 214 D N -1.772 118.520 120.400 -0.179 0.000 3.018 214 D HA 0.240 4.880 4.640 0.000 0.000 0.198 214 D C 0.557 176.768 176.300 -0.149 0.000 1.474 214 D CA 0.870 54.787 54.000 -0.138 0.000 1.429 214 D CB -0.375 40.337 40.800 -0.148 0.000 1.289 214 D HN 0.475 nan 8.370 nan 0.000 0.310 215 V N -1.045 118.745 119.914 -0.207 0.000 3.204 215 V HA 0.584 4.704 4.120 0.000 0.000 0.316 215 V C 0.062 175.964 176.094 -0.320 0.000 1.160 215 V CA -1.395 60.748 62.300 -0.261 0.000 1.044 215 V CB 1.630 33.268 31.823 -0.309 0.000 1.136 215 V HN 0.155 nan 8.190 nan 0.000 0.455 216 I N 2.624 123.025 120.570 -0.281 0.000 2.533 216 I HA 0.306 4.476 4.170 0.000 0.000 0.284 216 I C 0.458 176.346 176.117 -0.382 0.000 1.109 216 I CA 0.183 61.355 61.300 -0.213 0.000 1.412 216 I CB -0.191 37.742 38.000 -0.113 0.000 1.396 216 I HN 0.684 nan 8.210 nan 0.000 0.543 217 H N 3.634 122.682 119.070 -0.036 0.000 2.858 217 H HA 0.548 5.104 4.556 0.000 0.000 0.318 217 H C -0.771 174.695 175.328 0.230 0.000 1.419 217 H CA -0.859 55.216 56.048 0.046 0.000 1.373 217 H CB 2.167 31.824 29.762 -0.174 0.000 1.915 217 H HN 0.437 nan 8.280 nan 0.000 0.704 218 S N 0.078 116.116 115.700 0.564 0.000 2.614 218 S HA 0.199 4.670 4.470 0.000 0.000 0.275 218 S C -1.858 173.056 174.600 0.523 0.000 1.161 218 S CA -0.672 57.810 58.200 0.470 0.000 0.969 218 S CB 0.635 63.996 63.200 0.269 0.000 1.059 218 S HN 0.489 nan 8.310 nan 0.000 0.482 219 W N 4.128 125.515 121.300 0.145 0.000 2.361 219 W HA 0.647 5.307 4.660 0.000 0.000 0.309 219 W C -0.074 176.368 176.519 -0.129 0.000 1.122 219 W CA 0.084 57.282 57.345 -0.245 0.000 1.208 219 W CB 1.522 30.698 29.460 -0.472 0.000 1.246 219 W HN 0.593 nan 8.180 nan 0.000 0.490 220 T N 4.269 118.441 114.554 -0.636 0.000 2.889 220 T HA 0.597 4.947 4.350 0.000 0.000 0.315 220 T C -2.038 172.206 174.700 -0.759 0.000 1.291 220 T CA -0.610 61.204 62.100 -0.476 0.000 1.028 220 T CB 1.046 69.798 68.868 -0.194 0.000 1.235 220 T HN 0.128 nan 8.240 nan 0.000 0.491 221 V N 6.482 126.053 119.914 -0.572 0.000 2.445 221 V HA 0.329 4.450 4.120 0.000 0.000 0.283 221 V C -1.916 173.922 176.094 -0.428 0.000 1.014 221 V CA -1.524 60.409 62.300 -0.611 0.000 0.852 221 V CB 1.530 32.801 31.823 -0.920 0.000 1.021 221 V HN 0.663 nan 8.190 nan 0.000 0.435 222 P HA -0.215 nan 4.420 nan 0.000 0.216 222 P C 1.648 178.852 177.300 -0.160 0.000 1.154 222 P CA 2.074 65.084 63.100 -0.149 0.000 0.865 222 P CB 0.335 31.994 31.700 -0.068 0.000 0.789 223 A N -1.664 120.988 122.820 -0.280 0.000 2.019 223 A HA -0.162 4.158 4.320 0.000 0.000 0.219 223 A C 1.524 178.957 177.584 -0.252 0.000 1.164 223 A CA 1.419 53.303 52.037 -0.255 0.000 0.644 223 A CB -1.451 17.418 19.000 -0.218 0.000 0.805 223 A HN 0.114 nan 8.150 nan 0.000 0.449 224 F N -1.013 118.719 119.950 -0.364 0.000 2.776 224 F HA 0.350 4.878 4.527 0.000 0.000 0.300 224 F C 1.844 177.464 175.800 -0.299 0.000 1.116 224 F CA -0.353 57.397 58.000 -0.416 0.000 1.375 224 F CB -0.863 37.745 39.000 -0.653 0.000 1.109 224 F HN 0.321 nan 8.300 nan 0.000 0.585 225 G N 1.405 110.153 108.800 -0.087 0.000 2.221 225 G HA2 -0.119 3.841 3.960 0.000 0.000 0.265 225 G HA3 -0.119 3.841 3.960 0.000 0.000 0.265 225 G C -0.085 174.768 174.900 -0.079 0.000 1.041 225 G CA 0.284 45.328 45.100 -0.093 0.000 0.807 225 G HN 0.594 nan 8.290 nan 0.000 0.502 226 V N -3.478 116.403 119.914 -0.056 0.000 2.769 226 V HA 0.992 5.112 4.120 0.000 0.000 0.312 226 V C -0.305 175.798 176.094 0.015 0.000 1.061 226 V CA -0.906 61.395 62.300 0.003 0.000 0.931 226 V CB 2.232 34.121 31.823 0.110 0.000 1.010 226 V HN 0.717 nan 8.190 nan 0.000 0.433 227 K N 2.675 123.114 120.400 0.065 0.000 2.570 227 K HA 0.610 4.931 4.320 0.000 0.000 0.256 227 K C -1.854 174.818 176.600 0.121 0.000 0.939 227 K CA -0.474 55.864 56.287 0.084 0.000 0.833 227 K CB 2.230 34.757 32.500 0.045 0.000 1.318 227 K HN 0.921 nan 8.250 nan 0.000 0.433 228 Q N 2.934 122.838 119.800 0.174 0.000 2.263 228 Q HA 0.294 4.635 4.340 0.000 0.000 0.262 228 Q C -1.701 174.405 176.000 0.177 0.000 0.984 228 Q CA -0.470 55.423 55.803 0.150 0.000 0.813 228 Q CB 1.653 30.472 28.738 0.135 0.000 1.299 228 Q HN 0.623 nan 8.270 nan 0.000 0.428 229 D N 2.049 122.530 120.400 0.136 0.000 2.423 229 D HA 0.368 5.008 4.640 0.000 0.000 0.238 229 D C -0.521 175.867 176.300 0.146 0.000 1.142 229 D CA 0.424 54.511 54.000 0.146 0.000 0.884 229 D CB 0.945 41.798 40.800 0.088 0.000 1.199 229 D HN 0.562 nan 8.370 nan 0.000 0.438 230 A N 2.205 125.137 122.820 0.188 0.000 2.690 230 A HA 0.427 4.747 4.320 0.000 0.000 0.342 230 A C -0.439 177.185 177.584 0.067 0.000 1.410 230 A CA -0.668 51.466 52.037 0.161 0.000 0.958 230 A CB 0.151 19.340 19.000 0.314 0.000 1.153 230 A HN 0.296 nan 8.150 nan 0.000 0.497 231 V N 3.922 123.849 119.914 0.022 0.000 2.407 231 V HA 0.259 4.379 4.120 0.000 0.000 0.278 231 V C -2.237 173.834 176.094 -0.038 0.000 1.037 231 V CA -1.811 60.480 62.300 -0.014 0.000 0.900 231 V CB 1.291 33.109 31.823 -0.009 0.000 0.983 231 V HN 0.621 nan 8.190 nan 0.000 0.459 232 P HA 0.136 nan 4.420 nan 0.000 0.262 232 P C 1.016 178.286 177.300 -0.052 0.000 1.182 232 P CA 1.515 64.573 63.100 -0.070 0.000 0.761 232 P CB 0.464 32.117 31.700 -0.078 0.000 0.795 233 G N 2.289 111.059 108.800 -0.050 0.000 2.199 233 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 233 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 233 G C 0.185 175.066 174.900 -0.031 0.000 0.982 233 G CA -0.264 44.813 45.100 -0.037 0.000 0.632 233 G HN 0.576 nan 8.290 nan 0.000 0.529 234 R N -0.843 119.637 120.500 -0.032 0.000 2.670 234 R HA 0.694 5.035 4.340 0.000 0.000 0.289 234 R C -1.120 175.163 176.300 -0.028 0.000 0.965 234 R CA -0.914 55.171 56.100 -0.025 0.000 0.899 234 R CB 1.817 32.107 30.300 -0.017 0.000 1.173 234 R HN 0.141 nan 8.270 nan 0.000 0.456 235 L N 2.669 123.876 121.223 -0.027 0.000 2.301 235 L HA 0.582 4.923 4.340 0.000 0.000 0.278 235 L C -0.854 176.002 176.870 -0.024 0.000 1.022 235 L CA -0.088 54.733 54.840 -0.032 0.000 0.854 235 L CB 1.274 43.312 42.059 -0.036 0.000 1.226 235 L HN 0.790 nan 8.230 nan 0.000 0.429 236 A N 4.577 127.385 122.820 -0.019 0.000 2.306 236 A HA 0.796 5.116 4.320 0.000 0.000 0.330 236 A C -0.608 176.968 177.584 -0.012 0.000 1.146 236 A CA -0.533 51.500 52.037 -0.006 0.000 0.827 236 A CB 0.896 19.903 19.000 0.011 0.000 1.178 236 A HN 0.703 nan 8.150 nan 0.000 0.490 237 Q N -0.504 119.298 119.800 0.004 0.000 2.348 237 Q HA 0.653 4.993 4.340 0.000 0.000 0.271 237 Q C -1.335 174.698 176.000 0.055 0.000 1.067 237 Q CA -0.798 55.012 55.803 0.011 0.000 0.839 237 Q CB 2.340 31.084 28.738 0.011 0.000 1.354 237 Q HN 0.722 nan 8.270 nan 0.000 0.447 238 L N -1.914 119.354 121.223 0.073 0.000 2.479 238 L HA 0.760 5.100 4.340 0.000 0.000 0.255 238 L C -1.665 175.325 176.870 0.199 0.000 1.026 238 L CA -0.798 54.123 54.840 0.134 0.000 0.842 238 L CB 1.505 43.639 42.059 0.124 0.000 1.444 238 L HN 0.763 nan 8.230 nan 0.000 0.409 239 W N 1.457 122.776 121.300 0.031 0.000 3.033 239 W HA 0.819 5.479 4.660 0.000 0.000 0.336 239 W C -2.308 174.253 176.519 0.070 0.000 1.173 239 W CA -1.283 56.035 57.345 -0.046 0.000 1.185 239 W CB 1.187 30.587 29.460 -0.100 0.000 1.425 239 W HN 0.781 nan 8.180 nan 0.000 0.536 240 F N 0.495 120.381 119.950 -0.106 0.000 2.645 240 F HA 0.765 5.292 4.527 0.000 0.000 0.310 240 F C -1.296 174.425 175.800 -0.133 0.000 1.102 240 F CA -1.795 55.963 58.000 -0.404 0.000 0.952 240 F CB 1.858 40.564 39.000 -0.490 0.000 1.326 240 F HN 0.495 nan 8.300 nan 0.000 0.456 241 R N 2.307 122.807 120.500 -0.001 0.000 2.422 241 R HA 0.772 5.112 4.340 0.000 0.000 0.307 241 R C -1.185 175.061 176.300 -0.089 0.000 1.004 241 R CA -0.698 55.387 56.100 -0.024 0.000 0.882 241 R CB 1.350 31.723 30.300 0.122 0.000 1.164 241 R HN 1.102 nan 8.270 nan 0.000 0.489 242 A N 3.467 126.194 122.820 -0.154 0.000 2.454 242 A HA 0.138 4.458 4.320 0.000 0.000 0.260 242 A C 0.250 177.768 177.584 -0.109 0.000 1.106 242 A CA -0.170 51.712 52.037 -0.257 0.000 0.780 242 A CB 0.387 19.182 19.000 -0.341 0.000 1.044 242 A HN 0.993 nan 8.150 nan 0.000 0.498 243 E N 0.748 120.904 120.200 -0.074 0.000 2.474 243 E HA 0.057 4.407 4.350 0.000 0.000 0.195 243 E C 0.221 176.835 176.600 0.023 0.000 1.039 243 E CA 0.247 56.636 56.400 -0.019 0.000 0.881 243 E CB 0.229 29.918 29.700 -0.017 0.000 0.970 243 E HN 0.790 nan 8.360 nan 0.000 0.486 244 R N -0.196 120.340 120.500 0.060 0.000 2.692 244 R HA 0.407 4.747 4.340 0.000 0.000 0.269 244 R C -1.033 175.396 176.300 0.216 0.000 1.030 244 R CA -0.871 55.303 56.100 0.123 0.000 0.882 244 R CB 1.066 31.450 30.300 0.139 0.000 1.250 244 R HN -0.186 nan 8.270 nan 0.000 0.465 245 E N 0.080 120.387 120.200 0.178 0.000 2.349 245 E HA 0.563 4.913 4.350 0.000 0.000 0.265 245 E C 0.106 176.821 176.600 0.193 0.000 1.064 245 E CA 0.093 56.607 56.400 0.189 0.000 0.886 245 E CB 1.410 31.168 29.700 0.096 0.000 1.036 245 E HN 0.801 nan 8.360 nan 0.000 0.413 246 G N 0.761 109.634 108.800 0.123 0.000 2.352 246 G HA2 0.130 4.091 3.960 0.000 0.000 0.283 246 G HA3 0.130 4.091 3.960 0.000 0.000 0.283 246 G C -1.481 173.148 174.900 -0.451 0.000 1.308 246 G CA -1.060 43.902 45.100 -0.230 0.000 0.892 246 G HN 0.383 nan 8.290 nan 0.000 0.504 247 I N 0.248 120.343 120.570 -0.791 0.000 2.404 247 I HA 0.641 4.812 4.170 0.000 0.000 0.293 247 I C -1.000 174.320 176.117 -1.330 0.000 0.992 247 I CA -0.603 60.236 61.300 -0.769 0.000 1.149 247 I CB 1.528 39.242 38.000 -0.478 0.000 1.315 247 I HN 0.303 nan 8.210 nan 0.000 0.446 248 F N 5.390 124.958 119.950 -0.638 0.000 2.557 248 F HA 0.538 5.066 4.527 0.000 0.000 0.316 248 F C -0.621 174.743 175.800 -0.727 0.000 1.141 248 F CA -0.599 56.991 58.000 -0.684 0.000 0.922 248 F CB 1.380 39.938 39.000 -0.738 0.000 1.194 248 F HN 0.116 nan 8.300 nan 0.000 0.443 249 F N 1.028 120.877 119.950 -0.167 0.000 2.492 249 F HA 0.848 5.375 4.527 0.000 0.000 0.327 249 F C 0.589 176.218 175.800 -0.285 0.000 1.079 249 F CA -1.205 56.671 58.000 -0.207 0.000 0.967 249 F CB 1.965 40.861 39.000 -0.175 0.000 1.169 249 F HN 0.549 nan 8.300 nan 0.000 0.472 250 G N 0.606 109.338 108.800 -0.113 0.000 2.680 250 G HA2 0.684 4.644 3.960 0.000 0.000 0.290 250 G HA3 0.684 4.644 3.960 0.000 0.000 0.290 250 G C -1.911 172.893 174.900 -0.159 0.000 1.355 250 G CA -0.763 44.191 45.100 -0.244 0.000 0.903 250 G HN 0.490 nan 8.290 nan 0.000 0.474 251 Q N -0.807 118.912 119.800 -0.135 0.000 2.372 251 Q HA 0.362 4.702 4.340 0.000 0.000 0.273 251 Q C -0.710 175.312 176.000 0.037 0.000 1.078 251 Q CA -0.743 55.031 55.803 -0.048 0.000 0.806 251 Q CB 2.883 31.562 28.738 -0.098 0.000 1.332 251 Q HN 0.682 nan 8.270 nan 0.000 0.435 252 C N 1.489 120.912 119.300 0.205 0.000 2.523 252 C HA 0.045 4.505 4.460 0.000 0.000 0.406 252 C C 0.808 175.966 174.990 0.279 0.000 1.449 252 C CA 0.550 59.806 59.018 0.397 0.000 1.588 252 C CB -0.691 27.345 27.740 0.494 0.000 2.514 252 C HN 0.815 nan 8.230 nan 0.000 0.606 253 S N 2.985 118.889 115.700 0.341 0.000 2.741 253 S HA 0.243 4.713 4.470 0.000 0.000 0.247 253 S C -0.479 174.278 174.600 0.262 0.000 1.050 253 S CA -0.099 58.260 58.200 0.264 0.000 1.025 253 S CB -0.100 63.184 63.200 0.139 0.000 0.897 253 S HN 0.868 nan 8.310 nan 0.000 0.508 254 E N 1.582 121.961 120.200 0.297 0.000 2.274 254 E HA 0.409 4.759 4.350 0.000 0.000 0.269 254 E C -1.027 175.419 176.600 -0.257 0.000 0.891 254 E CA -0.730 55.702 56.400 0.053 0.000 0.784 254 E CB 0.921 30.641 29.700 0.033 0.000 1.225 254 E HN 0.097 nan 8.360 nan 0.000 0.412 255 L N 5.416 126.296 121.223 -0.572 0.000 2.628 255 L HA 0.073 4.413 4.340 0.000 0.000 0.274 255 L C 0.349 176.958 176.870 -0.435 0.000 1.209 255 L CA 0.720 55.010 54.840 -0.917 0.000 0.930 255 L CB -0.095 41.686 42.059 -0.463 0.000 1.183 255 L HN 0.836 nan 8.230 nan 0.000 0.492 256 C N 2.849 121.973 119.300 -0.294 0.000 3.386 256 C HA 0.870 5.330 4.460 0.000 0.000 0.279 256 C C 0.806 175.956 174.990 0.268 0.000 1.508 256 C CA -0.114 58.843 59.018 -0.103 0.000 1.801 256 C CB -1.121 26.492 27.740 -0.211 0.000 2.798 256 C HN 1.391 nan 8.230 nan 0.000 0.605 257 G N 1.383 110.326 108.800 0.238 0.000 2.384 257 G HA2 -0.101 3.859 3.960 0.000 0.000 0.204 257 G HA3 -0.101 3.859 3.960 0.000 0.000 0.204 257 G C 0.231 175.203 174.900 0.120 0.000 1.237 257 G CA -0.076 45.224 45.100 0.332 0.000 1.060 257 G HN 0.573 nan 8.290 nan 0.000 0.514 258 I N 0.424 120.921 120.570 -0.122 0.000 2.361 258 I HA 0.010 4.180 4.170 0.000 0.000 0.251 258 I C 1.735 177.558 176.117 -0.490 0.000 1.133 258 I CA 2.206 63.296 61.300 -0.350 0.000 1.413 258 I CB 0.015 37.796 38.000 -0.364 0.000 1.073 258 I HN 0.317 nan 8.210 nan 0.000 0.424 259 S N -0.911 114.153 115.700 -1.059 0.000 2.624 259 S HA 0.070 4.541 4.470 0.000 0.000 0.246 259 S C 0.960 175.431 174.600 -0.215 0.000 1.072 259 S CA -0.399 57.469 58.200 -0.554 0.000 1.045 259 S CB -0.203 62.678 63.200 -0.531 0.000 0.851 259 S HN 0.510 nan 8.310 nan 0.000 0.480 260 H N 3.041 122.008 119.070 -0.172 0.000 2.321 260 H HA -0.119 4.437 4.556 0.000 0.000 0.295 260 H C 1.915 177.194 175.328 -0.083 0.000 1.102 260 H CA 2.083 58.150 56.048 0.031 0.000 1.266 260 H CB -0.279 29.491 29.762 0.012 0.000 1.363 260 H HN 0.438 nan 8.280 nan 0.000 0.492 261 A N -0.850 121.688 122.820 -0.470 0.000 2.209 261 A HA -0.040 4.280 4.320 0.000 0.000 0.212 261 A C 0.315 177.518 177.584 -0.635 0.000 1.158 261 A CA 0.737 52.339 52.037 -0.726 0.000 0.742 261 A CB -0.405 18.011 19.000 -0.974 0.000 0.790 261 A HN 0.520 nan 8.150 nan 0.000 0.472 262 Y N -0.719 119.538 120.300 -0.072 0.000 2.672 262 Y HA 0.412 4.962 4.550 0.000 0.000 0.272 262 Y C 0.206 176.157 175.900 0.086 0.000 1.055 262 Y CA -0.836 57.243 58.100 -0.036 0.000 1.151 262 Y CB -0.205 38.230 38.460 -0.042 0.000 1.190 262 Y HN 0.381 nan 8.280 nan 0.000 0.574 263 M N -0.371 119.365 119.600 0.227 0.000 2.850 263 M HA 0.533 5.013 4.480 0.000 0.000 0.288 263 M C -3.413 173.142 176.300 0.424 0.000 1.450 263 M CA -1.530 53.954 55.300 0.306 0.000 0.555 263 M CB 1.482 34.222 32.600 0.234 0.000 1.507 263 M HN -0.238 nan 8.290 nan 0.000 0.415 264 P HA 0.556 nan 4.420 nan 0.000 0.289 264 P C -0.749 176.718 177.300 0.277 0.000 1.299 264 P CA -0.217 63.015 63.100 0.219 0.000 0.766 264 P CB 1.375 33.099 31.700 0.039 0.000 1.226 265 I N -0.622 119.997 120.570 0.082 0.000 2.466 265 I HA 0.319 4.489 4.170 0.000 0.000 0.289 265 I C -0.273 175.914 176.117 0.118 0.000 1.026 265 I CA -0.137 61.163 61.300 0.001 0.000 1.078 265 I CB 2.056 39.760 38.000 -0.493 0.000 1.249 265 I HN 0.101 nan 8.210 nan 0.000 0.429 266 T N 5.360 120.029 114.554 0.193 0.000 2.809 266 T HA 0.547 4.897 4.350 0.000 0.000 0.284 266 T C -0.475 174.275 174.700 0.083 0.000 0.992 266 T CA -0.515 61.683 62.100 0.164 0.000 0.957 266 T CB 1.588 70.624 68.868 0.280 0.000 0.942 266 T HN 0.145 nan 8.240 nan 0.000 0.439 267 V N 4.213 124.139 119.914 0.020 0.000 2.459 267 V HA 0.466 4.587 4.120 0.000 0.000 0.295 267 V C -0.090 176.085 176.094 0.134 0.000 1.029 267 V CA -0.926 61.450 62.300 0.126 0.000 0.874 267 V CB 1.748 33.722 31.823 0.251 0.000 0.985 267 V HN 0.717 nan 8.190 nan 0.000 0.438 268 K N 3.526 123.985 120.400 0.099 0.000 2.265 268 K HA 0.646 4.966 4.320 0.000 0.000 0.267 268 K C -1.139 175.535 176.600 0.123 0.000 0.994 268 K CA -0.571 55.760 56.287 0.074 0.000 0.860 268 K CB 2.139 34.622 32.500 -0.027 0.000 1.099 268 K HN 0.461 nan 8.250 nan 0.000 0.448 269 V N 4.528 124.586 119.914 0.240 0.000 2.370 269 V HA 0.321 4.441 4.120 0.000 0.000 0.279 269 V C 0.176 176.344 176.094 0.122 0.000 1.029 269 V CA -0.689 61.731 62.300 0.200 0.000 0.870 269 V CB 1.035 33.044 31.823 0.310 0.000 0.984 269 V HN 0.598 nan 8.190 nan 0.000 0.451 270 V N 1.945 121.899 119.914 0.066 0.000 3.156 270 V HA 0.829 4.949 4.120 0.000 0.000 0.311 270 V C 0.194 176.330 176.094 0.069 0.000 1.208 270 V CA -0.703 61.637 62.300 0.066 0.000 1.063 270 V CB 1.895 33.758 31.823 0.067 0.000 1.098 270 V HN 0.831 nan 8.190 nan 0.000 0.452 271 S N -0.764 114.982 115.700 0.077 0.000 2.584 271 S HA 0.218 4.688 4.470 0.000 0.000 0.270 271 S C 0.796 175.464 174.600 0.114 0.000 1.346 271 S CA 0.497 58.743 58.200 0.076 0.000 1.018 271 S CB 0.447 63.688 63.200 0.067 0.000 0.899 271 S HN 0.849 nan 8.310 nan 0.000 0.542 272 E N 0.783 121.043 120.200 0.101 0.000 2.130 272 E HA -0.207 4.143 4.350 0.000 0.000 0.196 272 E C 1.952 178.656 176.600 0.174 0.000 0.998 272 E CA 1.652 58.141 56.400 0.147 0.000 0.806 272 E CB -0.083 29.676 29.700 0.099 0.000 0.738 272 E HN 0.761 nan 8.360 nan 0.000 0.459 273 E N 0.044 120.315 120.200 0.120 0.000 2.028 273 E HA -0.141 4.209 4.350 0.000 0.000 0.190 273 E C 2.126 178.795 176.600 0.115 0.000 0.984 273 E CA 0.761 57.221 56.400 0.099 0.000 0.800 273 E CB -0.078 29.663 29.700 0.069 0.000 0.758 273 E HN 0.203 nan 8.360 nan 0.000 0.448 274 A N 0.829 123.724 122.820 0.125 0.000 1.933 274 A HA -0.224 4.096 4.320 0.000 0.000 0.218 274 A C 2.027 179.735 177.584 0.207 0.000 1.175 274 A CA 1.424 53.542 52.037 0.136 0.000 0.628 274 A CB -0.753 18.311 19.000 0.108 0.000 0.814 274 A HN 0.402 nan 8.150 nan 0.000 0.444 275 Y N 0.716 121.076 120.300 0.100 0.000 2.114 275 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 275 Y C 2.668 178.701 175.900 0.222 0.000 1.143 275 Y CA 1.302 59.491 58.100 0.148 0.000 1.135 275 Y CB -0.814 37.708 38.460 0.103 0.000 0.980 275 Y HN 0.296 nan 8.280 nan 0.000 0.499 276 A N 0.709 123.535 122.820 0.010 0.000 1.908 276 A HA -0.151 4.170 4.320 0.000 0.000 0.218 276 A C 2.476 180.033 177.584 -0.045 0.000 1.181 276 A CA 2.199 54.179 52.037 -0.094 0.000 0.627 276 A CB -1.598 17.404 19.000 0.004 0.000 0.818 276 A HN 0.655 nan 8.150 nan 0.000 0.445 277 A N -1.438 121.407 122.820 0.041 0.000 1.908 277 A HA -0.219 4.101 4.320 0.000 0.000 0.218 277 A C 2.012 179.641 177.584 0.076 0.000 1.181 277 A CA 1.736 53.806 52.037 0.054 0.000 0.627 277 A CB -0.988 18.059 19.000 0.079 0.000 0.818 277 A HN 0.913 nan 8.150 nan 0.000 0.445 278 W N 0.676 121.932 121.300 -0.073 0.000 2.358 278 W HA -0.136 4.524 4.660 0.000 0.000 0.303 278 W C 1.768 178.246 176.519 -0.068 0.000 1.208 278 W CA 1.835 59.151 57.345 -0.049 0.000 1.274 278 W CB -0.311 29.128 29.460 -0.035 0.000 1.138 278 W HN 0.258 nan 8.180 nan 0.000 0.515 279 L N 0.431 121.534 121.223 -0.201 0.000 2.012 279 L HA -0.242 4.098 4.340 0.000 0.000 0.210 279 L C 2.493 179.209 176.870 -0.256 0.000 1.073 279 L CA 2.033 56.629 54.840 -0.407 0.000 0.748 279 L CB -1.168 40.657 42.059 -0.389 0.000 0.891 279 L HN -0.001 nan 8.230 nan 0.000 0.431 280 E N 0.382 120.490 120.200 -0.153 0.000 2.106 280 E HA -0.229 4.121 4.350 0.000 0.000 0.192 280 E C 2.159 178.683 176.600 -0.126 0.000 0.984 280 E CA 1.283 57.633 56.400 -0.084 0.000 0.806 280 E CB -0.084 29.597 29.700 -0.031 0.000 0.750 280 E HN 0.395 nan 8.360 nan 0.000 0.458 281 Q N -1.068 118.634 119.800 -0.165 0.000 2.181 281 Q HA -0.193 4.148 4.340 0.000 0.000 0.205 281 Q C 1.533 177.277 176.000 -0.426 0.000 0.980 281 Q CA 1.637 57.286 55.803 -0.255 0.000 0.862 281 Q CB -0.196 28.401 28.738 -0.235 0.000 0.905 281 Q HN 0.513 nan 8.270 nan 0.000 0.429 282 H N -1.649 117.127 119.070 -0.489 0.000 2.544 282 H HA 0.066 4.622 4.556 0.000 0.000 0.269 282 H C 0.207 175.209 175.328 -0.544 0.000 0.970 282 H CA 0.248 55.977 56.048 -0.530 0.000 1.219 282 H CB 0.151 29.552 29.762 -0.601 0.000 1.421 282 H HN 0.199 nan 8.280 nan 0.000 0.555 283 H N 0.892 119.719 119.070 -0.404 0.000 2.767 283 H HA 0.032 4.588 4.556 0.000 0.000 0.316 283 H C -0.520 174.480 175.328 -0.546 0.000 1.059 283 H CA -0.310 55.532 56.048 -0.343 0.000 1.461 283 H CB 0.215 29.891 29.762 -0.143 0.000 1.475 283 H HN 0.404 nan 8.280 nan 0.000 0.531 284 H N 3.960 122.715 119.070 -0.526 0.000 2.489 284 H HA 0.227 4.783 4.556 0.000 0.000 0.322 284 H C -0.190 174.875 175.328 -0.437 0.000 1.091 284 H CA -0.398 55.377 56.048 -0.454 0.000 1.291 284 H CB 0.844 30.471 29.762 -0.225 0.000 1.436 284 H HN 0.683 nan 8.280 nan 0.000 0.480 285 H N 0.000 118.981 119.070 -0.149 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.973 56.048 -0.125 0.000 1.023 285 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496