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 1t7d_1_A DATA FIRST_RESID 80 DATA SEQUENCE IYEPFQIPSG SMMPTLLIGD FILVEKFXXX XXXXXXXXXX XXXXHPKRGD DATA SEQUENCE IVVFKYPEDP KLDYIKRAVG LPGDKVTYDP VSKELTIQPG CXXXXXXXNA DATA SEQUENCE LPVTYSNVEP SDFVQTFSRR XXXEATSGFF EVPKNETKEN GIRLSERKET DATA SEQUENCE LGDVTHRILT VPIAQDQVGM YYQQPGQQLA TWIVPPGQYF MMGDNRDNSA DATA SEQUENCE DSRYWGFVPE ANLVGRATAI WMSFDXXXXX XXXXLRLSRI GGIH 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 80 I HA 0.000 nan 4.170 nan 0.000 0.288 80 I C 0.000 175.975 176.117 -0.236 0.000 1.063 80 I CA 0.000 61.215 61.300 -0.142 0.000 1.566 80 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 81 Y N 3.076 123.352 120.300 -0.040 0.000 2.432 81 Y HA 0.762 5.314 4.550 0.003 0.000 0.322 81 Y C 0.435 176.311 175.900 -0.040 0.000 1.246 81 Y CA -0.594 57.481 58.100 -0.042 0.000 1.268 81 Y CB 1.427 39.845 38.460 -0.070 0.000 1.276 81 Y HN 0.495 nan 8.280 nan 0.000 0.499 82 E N 3.367 123.670 120.200 0.171 0.000 2.294 82 E HA 0.307 4.659 4.350 0.003 0.000 0.272 82 E C -3.024 173.679 176.600 0.173 0.000 0.896 82 E CA -2.363 54.100 56.400 0.105 0.000 0.802 82 E CB 2.030 31.823 29.700 0.154 0.000 1.267 82 E HN 0.257 nan 8.360 nan 0.000 0.406 83 P HA 0.334 nan 4.420 nan 0.000 0.277 83 P C -1.026 176.275 177.300 0.002 0.000 1.240 83 P CA -0.254 62.941 63.100 0.157 0.000 0.798 83 P CB 0.754 32.532 31.700 0.129 0.000 0.979 84 F N -0.810 119.212 119.950 0.120 0.000 2.619 84 F HA 0.375 4.904 4.527 0.003 0.000 0.308 84 F C 0.398 176.100 175.800 -0.164 0.000 1.097 84 F CA -0.690 57.300 58.000 -0.018 0.000 0.953 84 F CB 2.327 41.285 39.000 -0.070 0.000 1.287 84 F HN 0.241 nan 8.300 nan 0.000 0.446 85 Q N 2.418 122.124 119.800 -0.156 0.000 2.241 85 Q HA 0.527 4.869 4.340 0.003 0.000 0.254 85 Q C -1.213 174.558 176.000 -0.381 0.000 0.917 85 Q CA -0.650 54.792 55.803 -0.602 0.000 0.919 85 Q CB 1.156 29.495 28.738 -0.665 0.000 1.237 85 Q HN 0.465 nan 8.270 nan 0.000 0.434 86 I N 7.605 127.912 120.570 -0.438 0.000 2.310 86 I HA 0.164 4.336 4.170 0.003 0.000 0.287 86 I C -1.711 174.236 176.117 -0.283 0.000 1.073 86 I CA -2.239 58.881 61.300 -0.300 0.000 1.216 86 I CB 0.677 38.522 38.000 -0.257 0.000 1.415 86 I HN 0.632 nan 8.210 nan 0.000 0.480 87 P HA -0.016 nan 4.420 nan 0.000 0.226 87 P C 0.565 177.761 177.300 -0.173 0.000 1.161 87 P CA 0.619 63.601 63.100 -0.197 0.000 0.804 87 P CB 0.627 32.222 31.700 -0.175 0.000 0.829 88 S N -1.126 114.457 115.700 -0.196 0.000 2.747 88 S HA 0.607 5.079 4.470 0.003 0.000 0.300 88 S C 1.118 175.589 174.600 -0.214 0.000 1.121 88 S CA -0.183 57.914 58.200 -0.171 0.000 0.995 88 S CB 1.000 64.092 63.200 -0.179 0.000 1.113 88 S HN 0.033 nan 8.310 nan 0.000 0.547 89 G N 0.205 108.875 108.800 -0.217 0.000 3.448 89 G HA2 0.180 4.141 3.960 0.003 0.000 0.261 89 G HA3 0.180 4.141 3.960 0.003 0.000 0.261 89 G C 1.064 175.738 174.900 -0.378 0.000 1.173 89 G CA 0.232 45.068 45.100 -0.440 0.000 0.835 89 G HN 0.924 nan 8.290 nan 0.000 0.534 90 S N -0.066 115.494 115.700 -0.233 0.000 2.442 90 S HA 0.001 4.473 4.470 0.003 0.000 0.236 90 S C 1.789 176.294 174.600 -0.159 0.000 1.007 90 S CA 0.675 58.775 58.200 -0.166 0.000 0.965 90 S CB -0.124 62.995 63.200 -0.136 0.000 0.773 90 S HN 0.145 nan 8.310 nan 0.000 0.504 91 M N 0.776 120.258 119.600 -0.197 0.000 2.405 91 M HA 0.443 4.925 4.480 0.003 0.000 0.292 91 M C -0.054 176.136 176.300 -0.183 0.000 1.111 91 M CA -0.027 55.178 55.300 -0.157 0.000 0.979 91 M CB -0.492 32.024 32.600 -0.141 0.000 1.426 91 M HN 0.379 nan 8.290 nan 0.000 0.509 92 M N 2.508 121.937 119.600 -0.285 0.000 2.252 92 M HA 0.018 4.500 4.480 0.003 0.000 0.333 92 M C -1.130 175.059 176.300 -0.184 0.000 1.111 92 M CA -0.352 54.737 55.300 -0.352 0.000 1.140 92 M CB 0.268 32.470 32.600 -0.663 0.000 1.538 92 M HN -0.137 nan 8.290 nan 0.000 0.448 93 P HA 0.060 nan 4.420 nan 0.000 0.255 93 P C 0.649 177.920 177.300 -0.048 0.000 1.248 93 P CA 0.590 63.643 63.100 -0.078 0.000 0.807 93 P CB -0.001 31.795 31.700 0.160 0.000 1.150 94 T N 0.504 115.023 114.554 -0.059 0.000 2.652 94 T HA -0.071 4.281 4.350 0.003 0.000 0.267 94 T C 0.755 175.400 174.700 -0.092 0.000 1.039 94 T CA 1.095 63.154 62.100 -0.068 0.000 1.153 94 T CB -0.324 68.502 68.868 -0.069 0.000 0.863 94 T HN 0.009 nan 8.240 nan 0.000 0.428 95 L N 0.881 122.028 121.223 -0.126 0.000 2.346 95 L HA 0.551 4.893 4.340 0.003 0.000 0.276 95 L C -0.558 176.197 176.870 -0.192 0.000 1.006 95 L CA -0.497 54.260 54.840 -0.139 0.000 0.817 95 L CB 1.595 43.568 42.059 -0.144 0.000 1.272 95 L HN 0.166 nan 8.230 nan 0.000 0.421 96 L N 3.220 124.338 121.223 -0.174 0.000 2.333 96 L HA 0.566 4.908 4.340 0.003 0.000 0.269 96 L C -0.056 176.695 176.870 -0.199 0.000 1.010 96 L CA -1.004 53.705 54.840 -0.218 0.000 0.818 96 L CB 1.934 43.909 42.059 -0.141 0.000 1.306 96 L HN 0.372 nan 8.230 nan 0.000 0.430 97 I N 1.886 122.326 120.570 -0.216 0.000 2.741 97 I HA 0.018 4.190 4.170 0.003 0.000 0.288 97 I C 1.209 177.246 176.117 -0.134 0.000 1.192 97 I CA 1.374 62.567 61.300 -0.179 0.000 1.426 97 I CB 0.226 38.138 38.000 -0.147 0.000 1.367 97 I HN 1.009 nan 8.210 nan 0.000 0.563 98 G N 4.002 112.702 108.800 -0.168 0.000 2.253 98 G HA2 -0.200 3.762 3.960 0.003 0.000 0.209 98 G HA3 -0.200 3.762 3.960 0.003 0.000 0.209 98 G C 0.088 174.882 174.900 -0.177 0.000 0.997 98 G CA -0.507 44.521 45.100 -0.120 0.000 0.640 98 G HN 0.546 nan 8.290 nan 0.000 0.496 99 D N -0.103 120.183 120.400 -0.191 0.000 2.378 99 D HA 0.522 5.164 4.640 0.003 0.000 0.238 99 D C -0.323 175.806 176.300 -0.285 0.000 1.180 99 D CA 0.541 54.447 54.000 -0.156 0.000 0.895 99 D CB 0.315 41.040 40.800 -0.126 0.000 1.192 99 D HN 0.053 nan 8.370 nan 0.000 0.438 100 F N 1.168 120.950 119.950 -0.280 0.000 2.500 100 F HA 0.317 4.846 4.527 0.004 0.000 0.349 100 F C 0.425 176.231 175.800 0.010 0.000 1.127 100 F CA -0.885 56.973 58.000 -0.237 0.000 0.998 100 F CB 0.700 39.312 39.000 -0.646 0.000 1.237 100 F HN 0.149 nan 8.300 nan 0.000 0.439 101 I N 0.700 121.383 120.570 0.188 0.000 3.062 101 I HA 0.727 4.899 4.170 0.003 0.000 0.318 101 I C -1.417 174.892 176.117 0.320 0.000 1.026 101 I CA -1.075 60.352 61.300 0.213 0.000 1.096 101 I CB 1.494 39.548 38.000 0.089 0.000 1.348 101 I HN 0.281 nan 8.210 nan 0.000 0.543 102 L N 3.074 124.439 121.223 0.236 0.000 2.385 102 L HA 0.592 4.934 4.340 0.003 0.000 0.273 102 L C -0.536 176.452 176.870 0.195 0.000 0.990 102 L CA -0.483 54.494 54.840 0.228 0.000 0.821 102 L CB 1.864 44.021 42.059 0.162 0.000 1.279 102 L HN 0.460 nan 8.230 nan 0.000 0.412 103 V N 2.628 122.665 119.914 0.205 0.000 2.667 103 V HA 0.449 4.571 4.120 0.003 0.000 0.308 103 V C -0.308 175.795 176.094 0.016 0.000 1.048 103 V CA -0.757 61.580 62.300 0.062 0.000 0.928 103 V CB 2.078 33.893 31.823 -0.013 0.000 1.004 103 V HN 0.673 nan 8.190 nan 0.000 0.444 104 E N 3.084 123.206 120.200 -0.130 0.000 2.073 104 E HA 0.321 4.673 4.350 0.003 0.000 0.269 104 E C -0.700 175.720 176.600 -0.300 0.000 0.917 104 E CA -0.529 55.715 56.400 -0.259 0.000 0.757 104 E CB 0.874 30.446 29.700 -0.214 0.000 1.111 104 E HN 0.508 nan 8.360 nan 0.000 0.410 105 K N 2.896 123.156 120.400 -0.235 0.000 2.436 105 K HA 0.088 4.410 4.320 0.003 0.000 0.275 105 K C -0.055 176.486 176.600 -0.099 0.000 0.999 105 K CA 0.277 56.446 56.287 -0.197 0.000 0.980 105 K CB 0.600 33.048 32.500 -0.087 0.000 0.919 105 K HN 0.352 nan 8.250 nan 0.000 0.484 125 P HA 0.167 nan 4.420 nan 0.000 0.266 125 P C -0.730 176.581 177.300 0.018 0.000 1.195 125 P CA -0.130 62.856 63.100 -0.190 0.000 0.768 125 P CB 0.716 32.210 31.700 -0.342 0.000 0.838 126 K N 2.109 122.544 120.400 0.059 0.000 2.244 126 K HA 0.278 4.600 4.320 0.003 0.000 0.260 126 K C 0.023 176.673 176.600 0.084 0.000 0.951 126 K CA -0.920 55.412 56.287 0.075 0.000 0.826 126 K CB 1.057 33.596 32.500 0.066 0.000 1.108 126 K HN 0.292 nan 8.250 nan 0.000 0.433 127 R N 1.899 122.452 120.500 0.089 0.000 2.485 127 R HA -0.107 4.235 4.340 0.003 0.000 0.304 127 R C 0.511 176.853 176.300 0.070 0.000 0.934 127 R CA 2.018 58.171 56.100 0.088 0.000 1.102 127 R CB -0.180 30.167 30.300 0.079 0.000 0.906 127 R HN 1.008 nan 8.270 nan 0.000 0.407 128 G N 3.096 111.929 108.800 0.054 0.000 2.201 128 G HA2 -0.206 3.756 3.960 0.003 0.000 0.212 128 G HA3 -0.206 3.756 3.960 0.003 0.000 0.212 128 G C -0.359 174.541 174.900 -0.001 0.000 0.994 128 G CA -0.024 45.090 45.100 0.023 0.000 0.644 128 G HN 0.639 nan 8.290 nan 0.000 0.508 129 D N 0.732 121.150 120.400 0.029 0.000 2.382 129 D HA 0.436 5.078 4.640 0.003 0.000 0.245 129 D C 0.604 176.903 176.300 -0.002 0.000 1.120 129 D CA 0.009 54.031 54.000 0.037 0.000 0.890 129 D CB 0.979 41.830 40.800 0.085 0.000 1.201 129 D HN 0.111 nan 8.370 nan 0.000 0.433 130 I N 2.186 122.749 120.570 -0.012 0.000 2.396 130 I HA 0.076 4.248 4.170 0.003 0.000 0.289 130 I C 0.155 176.255 176.117 -0.028 0.000 1.056 130 I CA -0.144 61.134 61.300 -0.035 0.000 1.365 130 I CB 0.907 38.876 38.000 -0.053 0.000 1.407 130 I HN -0.013 nan 8.210 nan 0.000 0.509 131 V N 7.104 127.018 119.914 0.000 0.000 2.735 131 V HA 0.480 4.602 4.120 0.003 0.000 0.310 131 V C -0.305 175.839 176.094 0.084 0.000 1.061 131 V CA -0.873 61.429 62.300 0.004 0.000 0.913 131 V CB 2.331 34.166 31.823 0.019 0.000 1.005 131 V HN 0.325 nan 8.190 nan 0.000 0.428 132 V N 5.696 125.561 119.914 -0.082 0.000 2.394 132 V HA 0.637 4.759 4.120 0.003 0.000 0.282 132 V C -0.481 175.597 176.094 -0.025 0.000 1.031 132 V CA -0.262 61.908 62.300 -0.217 0.000 0.881 132 V CB 0.994 32.434 31.823 -0.639 0.000 0.982 132 V HN 0.780 nan 8.190 nan 0.000 0.451 133 F N 2.501 122.364 119.950 -0.146 0.000 2.643 133 F HA 0.810 5.339 4.527 0.003 0.000 0.314 133 F C -0.682 175.090 175.800 -0.047 0.000 1.096 133 F CA -2.080 55.869 58.000 -0.084 0.000 0.953 133 F CB 1.206 40.175 39.000 -0.051 0.000 1.345 133 F HN 0.082 nan 8.300 nan 0.000 0.468 134 K N 1.485 121.916 120.400 0.052 0.000 2.349 134 K HA 0.166 4.488 4.320 0.003 0.000 0.288 134 K C -1.196 175.374 176.600 -0.049 0.000 1.058 134 K CA -0.250 56.020 56.287 -0.030 0.000 0.953 134 K CB -0.178 32.326 32.500 0.007 0.000 0.997 134 K HN 0.635 nan 8.250 nan 0.000 0.477 135 Y N 6.083 126.130 120.300 -0.421 0.000 2.713 135 Y HA 0.059 4.610 4.550 0.003 0.000 0.341 135 Y C -1.720 173.892 175.900 -0.479 0.000 1.167 135 Y CA -2.187 55.480 58.100 -0.723 0.000 1.503 135 Y CB 0.410 38.214 38.460 -1.093 0.000 1.199 135 Y HN 0.649 nan 8.280 nan 0.000 0.525 136 P HA -0.254 nan 4.420 nan 0.000 0.216 136 P C 1.333 178.237 177.300 -0.659 0.000 1.157 136 P CA 2.149 64.933 63.100 -0.527 0.000 0.880 136 P CB 0.383 31.845 31.700 -0.397 0.000 0.791 137 E N -0.933 118.558 120.200 -1.183 0.000 2.058 137 E HA -0.165 4.187 4.350 0.003 0.000 0.194 137 E C 0.443 176.735 176.600 -0.514 0.000 0.997 137 E CA 1.331 57.210 56.400 -0.870 0.000 0.801 137 E CB -0.365 28.638 29.700 -1.162 0.000 0.746 137 E HN 0.067 nan 8.360 nan 0.000 0.450 138 D N -1.753 118.343 120.400 -0.506 0.000 2.364 138 D HA 0.107 4.749 4.640 0.003 0.000 0.251 138 D C -2.319 173.924 176.300 -0.096 0.000 1.282 138 D CA -1.876 52.038 54.000 -0.144 0.000 0.927 138 D CB 1.243 42.063 40.800 0.034 0.000 1.267 138 D HN -0.075 nan 8.370 nan 0.000 0.531 139 P HA -0.076 nan 4.420 nan 0.000 0.236 139 P C 0.666 177.948 177.300 -0.029 0.000 1.172 139 P CA 0.362 63.414 63.100 -0.080 0.000 0.759 139 P CB 0.321 31.973 31.700 -0.080 0.000 0.843 140 K N -0.958 119.434 120.400 -0.014 0.000 2.432 140 K HA 0.053 4.375 4.320 0.003 0.000 0.196 140 K C 0.434 177.044 176.600 0.017 0.000 1.038 140 K CA 0.295 56.583 56.287 0.001 0.000 0.986 140 K CB -0.045 32.456 32.500 0.001 0.000 0.782 140 K HN 0.174 nan 8.250 nan 0.000 0.485 141 L N 1.270 122.512 121.223 0.032 0.000 2.325 141 L HA 0.207 4.549 4.340 0.003 0.000 0.278 141 L C -0.280 176.613 176.870 0.037 0.000 1.023 141 L CA -0.294 54.578 54.840 0.053 0.000 0.811 141 L CB 1.461 43.583 42.059 0.105 0.000 1.249 141 L HN -0.077 nan 8.230 nan 0.000 0.431 142 D N 1.675 122.094 120.400 0.031 0.000 2.198 142 D HA 0.301 4.943 4.640 0.003 0.000 0.245 142 D C -1.054 175.178 176.300 -0.115 0.000 1.079 142 D CA -0.071 53.898 54.000 -0.052 0.000 0.854 142 D CB 1.631 42.468 40.800 0.062 0.000 1.148 142 D HN 0.220 nan 8.370 nan 0.000 0.456 143 Y N 0.929 120.798 120.300 -0.719 0.000 2.468 143 Y HA 0.455 5.007 4.550 0.003 0.000 0.342 143 Y C -0.131 175.294 175.900 -0.791 0.000 1.021 143 Y CA -1.169 56.429 58.100 -0.836 0.000 1.079 143 Y CB 1.667 39.425 38.460 -1.170 0.000 1.226 143 Y HN 0.233 nan 8.280 nan 0.000 0.460 144 I N 4.200 124.574 120.570 -0.327 0.000 2.410 144 I HA 0.498 4.670 4.170 0.003 0.000 0.286 144 I C -1.321 174.813 176.117 0.029 0.000 1.009 144 I CA -0.440 60.767 61.300 -0.156 0.000 1.111 144 I CB 0.264 38.129 38.000 -0.225 0.000 1.262 144 I HN 0.434 nan 8.210 nan 0.000 0.443 145 K N 5.465 126.001 120.400 0.227 0.000 2.499 145 K HA 0.469 4.791 4.320 0.003 0.000 0.277 145 K C -1.156 175.492 176.600 0.080 0.000 1.025 145 K CA -1.011 55.389 56.287 0.187 0.000 0.900 145 K CB 2.074 34.787 32.500 0.355 0.000 1.494 145 K HN 0.536 nan 8.250 nan 0.000 0.442 146 R N 0.398 120.896 120.500 -0.004 0.000 2.368 146 R HA 0.480 4.822 4.340 0.003 0.000 0.302 146 R C -0.660 175.616 176.300 -0.040 0.000 1.002 146 R CA -0.293 55.772 56.100 -0.059 0.000 0.929 146 R CB 1.166 31.373 30.300 -0.156 0.000 1.073 146 R HN 0.697 nan 8.270 nan 0.000 0.464 147 A N 4.417 127.223 122.820 -0.024 0.000 2.437 147 A HA 0.208 4.530 4.320 0.003 0.000 0.303 147 A C 0.641 178.266 177.584 0.069 0.000 1.324 147 A CA -0.521 51.528 52.037 0.019 0.000 0.983 147 A CB 0.593 19.607 19.000 0.023 0.000 1.142 147 A HN 0.671 nan 8.150 nan 0.000 0.541 148 V N 2.720 122.693 119.914 0.098 0.000 2.685 148 V HA 0.132 4.254 4.120 0.003 0.000 0.244 148 V C 1.483 177.666 176.094 0.148 0.000 1.054 148 V CA 1.538 63.913 62.300 0.125 0.000 1.076 148 V CB -0.045 31.866 31.823 0.146 0.000 0.725 148 V HN 0.866 nan 8.190 nan 0.000 0.467 149 G N 0.306 109.230 108.800 0.207 0.000 2.487 149 G HA2 0.647 4.609 3.960 0.003 0.000 0.314 149 G HA3 0.647 4.609 3.960 0.003 0.000 0.314 149 G C -0.889 174.088 174.900 0.129 0.000 1.267 149 G CA -0.383 44.816 45.100 0.166 0.000 0.937 149 G HN 0.139 nan 8.290 nan 0.000 0.481 150 L N 2.303 123.549 121.223 0.038 0.000 2.431 150 L HA 0.408 4.750 4.340 0.003 0.000 0.260 150 L C -2.024 174.710 176.870 -0.227 0.000 1.098 150 L CA -2.162 52.617 54.840 -0.103 0.000 0.800 150 L CB 1.837 43.895 42.059 -0.002 0.000 1.210 150 L HN 0.245 nan 8.230 nan 0.000 0.465 151 P HA 0.030 nan 4.420 nan 0.000 0.265 151 P C 0.589 177.792 177.300 -0.161 0.000 1.193 151 P CA 0.961 63.881 63.100 -0.299 0.000 0.765 151 P CB 0.594 32.115 31.700 -0.297 0.000 0.823 152 G N 1.935 110.652 108.800 -0.139 0.000 2.241 152 G HA2 -0.206 3.756 3.960 0.003 0.000 0.244 152 G HA3 -0.206 3.756 3.960 0.003 0.000 0.244 152 G C 0.027 174.895 174.900 -0.054 0.000 0.998 152 G CA -0.228 44.821 45.100 -0.085 0.000 0.621 152 G HN 0.501 nan 8.290 nan 0.000 0.519 153 D N 0.892 121.263 120.400 -0.048 0.000 2.414 153 D HA 0.421 5.063 4.640 0.003 0.000 0.242 153 D C 0.409 176.712 176.300 0.006 0.000 1.129 153 D CA 0.294 54.286 54.000 -0.012 0.000 0.885 153 D CB 1.033 41.835 40.800 0.004 0.000 1.198 153 D HN 0.208 nan 8.370 nan 0.000 0.437 154 K N 2.857 123.265 120.400 0.014 0.000 2.316 154 K HA 0.326 4.648 4.320 0.003 0.000 0.267 154 K C -1.521 175.097 176.600 0.030 0.000 1.025 154 K CA -0.596 55.707 56.287 0.027 0.000 0.896 154 K CB 0.583 33.090 32.500 0.013 0.000 1.124 154 K HN 0.134 nan 8.250 nan 0.000 0.451 155 V N 3.301 123.238 119.914 0.040 0.000 2.581 155 V HA 0.503 4.625 4.120 0.003 0.000 0.303 155 V C -0.214 175.950 176.094 0.118 0.000 1.041 155 V CA -0.618 61.699 62.300 0.027 0.000 0.907 155 V CB 2.063 33.784 31.823 -0.171 0.000 0.994 155 V HN 0.808 nan 8.190 nan 0.000 0.442 156 T N 3.504 118.138 114.554 0.133 0.000 2.912 156 T HA 0.556 4.908 4.350 0.003 0.000 0.299 156 T C -1.678 173.192 174.700 0.284 0.000 1.052 156 T CA -0.437 61.740 62.100 0.128 0.000 0.996 156 T CB 1.596 70.482 68.868 0.031 0.000 1.070 156 T HN 0.527 nan 8.240 nan 0.000 0.465 157 Y N 2.081 122.490 120.300 0.181 0.000 2.361 157 Y HA 0.438 4.990 4.550 0.003 0.000 0.337 157 Y C -0.912 175.079 175.900 0.151 0.000 0.965 157 Y CA -1.367 56.862 58.100 0.215 0.000 1.091 157 Y CB 1.388 40.060 38.460 0.354 0.000 1.182 157 Y HN 0.571 nan 8.280 nan 0.000 0.450 158 D N 7.957 128.107 120.400 -0.417 0.000 2.359 158 D HA 0.256 4.898 4.640 0.003 0.000 0.230 158 D C -2.125 173.837 176.300 -0.564 0.000 1.118 158 D CA -2.014 51.774 54.000 -0.353 0.000 0.844 158 D CB 2.268 42.921 40.800 -0.246 0.000 1.059 158 D HN 0.372 nan 8.370 nan 0.000 0.493 159 P HA -0.114 nan 4.420 nan 0.000 0.220 159 P C 1.383 178.614 177.300 -0.116 0.000 1.148 159 P CA 0.496 63.515 63.100 -0.136 0.000 0.803 159 P CB 0.559 32.251 31.700 -0.014 0.000 0.782 160 V N -0.083 119.751 119.914 -0.134 0.000 2.300 160 V HA -0.140 3.982 4.120 0.003 0.000 0.241 160 V C 2.429 178.458 176.094 -0.108 0.000 1.034 160 V CA 2.305 64.551 62.300 -0.091 0.000 1.021 160 V CB -1.582 30.195 31.823 -0.076 0.000 0.662 160 V HN 0.207 nan 8.190 nan 0.000 0.458 161 S N -0.718 114.890 115.700 -0.154 0.000 2.461 161 S HA -0.079 4.393 4.470 0.003 0.000 0.228 161 S C 0.921 175.391 174.600 -0.218 0.000 1.005 161 S CA 0.495 58.595 58.200 -0.166 0.000 0.942 161 S CB -0.442 62.652 63.200 -0.176 0.000 0.776 161 S HN 0.590 nan 8.310 nan 0.000 0.514 162 K N 1.196 121.418 120.400 -0.296 0.000 3.372 162 K HA -0.138 4.184 4.320 0.003 0.000 0.272 162 K C -0.948 175.511 176.600 -0.235 0.000 1.037 162 K CA 0.784 56.884 56.287 -0.313 0.000 0.777 162 K CB -1.656 30.844 32.500 -0.001 0.000 1.347 162 K HN 0.693 nan 8.250 nan 0.000 0.460 163 E N 0.273 120.268 120.200 -0.341 0.000 2.343 163 E HA 0.497 4.849 4.350 0.003 0.000 0.270 163 E C -0.380 176.318 176.600 0.163 0.000 0.895 163 E CA -1.024 55.248 56.400 -0.214 0.000 0.767 163 E CB 1.854 31.267 29.700 -0.479 0.000 1.248 163 E HN 0.071 nan 8.360 nan 0.000 0.440 164 L N 0.952 122.443 121.223 0.447 0.000 2.360 164 L HA 0.509 4.851 4.340 0.003 0.000 0.271 164 L C -0.187 176.844 176.870 0.268 0.000 1.057 164 L CA -0.354 54.722 54.840 0.394 0.000 0.803 164 L CB 1.759 44.045 42.059 0.378 0.000 1.207 164 L HN 0.468 nan 8.230 nan 0.000 0.445 165 T N 3.339 118.006 114.554 0.189 0.000 2.881 165 T HA 0.604 4.956 4.350 0.003 0.000 0.291 165 T C -0.555 174.201 174.700 0.095 0.000 0.990 165 T CA -0.272 61.902 62.100 0.123 0.000 0.976 165 T CB 1.019 69.938 68.868 0.085 0.000 0.970 165 T HN 0.254 nan 8.240 nan 0.000 0.438 166 I N 3.339 123.955 120.570 0.076 0.000 2.447 166 I HA 0.362 4.534 4.170 0.003 0.000 0.287 166 I C -0.222 175.918 176.117 0.038 0.000 1.023 166 I CA -0.759 60.573 61.300 0.054 0.000 1.083 166 I CB 2.042 40.077 38.000 0.058 0.000 1.245 166 I HN 0.406 nan 8.210 nan 0.000 0.434 167 Q N 7.249 127.065 119.800 0.027 0.000 2.425 167 Q HA 0.383 4.725 4.340 0.003 0.000 0.254 167 Q C -2.467 173.539 176.000 0.010 0.000 1.032 167 Q CA -1.836 53.978 55.803 0.017 0.000 0.798 167 Q CB 1.685 30.430 28.738 0.012 0.000 1.210 167 Q HN 0.284 nan 8.270 nan 0.000 0.491 168 P HA -0.090 nan 4.420 nan 0.000 0.273 168 P C 0.542 177.838 177.300 -0.006 0.000 1.258 168 P CA 0.136 63.237 63.100 0.001 0.000 0.802 168 P CB 0.345 32.048 31.700 0.005 0.000 1.040 169 G N -1.185 107.607 108.800 -0.014 0.000 2.379 169 G HA2 -0.256 3.706 3.960 0.003 0.000 0.281 169 G HA3 -0.256 3.706 3.960 0.003 0.000 0.281 169 G C 0.246 175.136 174.900 -0.017 0.000 0.855 169 G CA 0.244 45.333 45.100 -0.018 0.000 1.105 169 G HN 0.690 nan 8.290 nan 0.000 0.482 179 A N 1.386 124.213 122.820 0.011 0.000 2.427 179 A HA 0.541 4.863 4.320 0.003 0.000 0.298 179 A C -1.440 176.156 177.584 0.020 0.000 1.036 179 A CA -0.545 51.502 52.037 0.017 0.000 0.701 179 A CB 1.469 20.480 19.000 0.017 0.000 1.250 179 A HN 0.449 nan 8.150 nan 0.000 0.412 180 L N 3.466 124.705 121.223 0.027 0.000 2.264 180 L HA 0.485 4.827 4.340 0.003 0.000 0.289 180 L C -2.309 174.580 176.870 0.031 0.000 1.044 180 L CA -1.931 52.926 54.840 0.028 0.000 0.807 180 L CB 1.234 43.313 42.059 0.034 0.000 1.192 180 L HN 0.395 nan 8.230 nan 0.000 0.425 181 P HA 0.055 nan 4.420 nan 0.000 0.258 181 P C -0.729 176.578 177.300 0.011 0.000 1.563 181 P CA 0.053 63.165 63.100 0.020 0.000 1.241 181 P CB 0.085 31.793 31.700 0.013 0.000 1.811 182 V N 3.616 123.545 119.914 0.026 0.000 2.364 182 V HA 0.400 4.522 4.120 0.003 0.000 0.272 182 V C 0.747 176.832 176.094 -0.015 0.000 1.036 182 V CA -0.136 62.161 62.300 -0.006 0.000 0.880 182 V CB 1.168 33.029 31.823 0.064 0.000 0.991 182 V HN 0.464 nan 8.190 nan 0.000 0.460 183 T N 2.090 116.553 114.554 -0.151 0.000 2.916 183 T HA 0.780 5.132 4.350 0.003 0.000 0.292 183 T C -1.229 173.270 174.700 -0.334 0.000 1.055 183 T CA -0.688 61.360 62.100 -0.086 0.000 1.009 183 T CB 1.871 70.728 68.868 -0.018 0.000 1.118 183 T HN 0.279 nan 8.240 nan 0.000 0.497 184 Y N 0.675 120.983 120.300 0.014 0.000 2.462 184 Y HA 0.613 5.165 4.550 0.003 0.000 0.346 184 Y C 0.970 176.875 175.900 0.008 0.000 0.976 184 Y CA -0.927 57.178 58.100 0.008 0.000 1.044 184 Y CB 2.207 40.678 38.460 0.019 0.000 1.230 184 Y HN 1.042 nan 8.280 nan 0.000 0.455 185 S N 0.928 116.706 115.700 0.130 0.000 2.641 185 S HA 0.323 4.795 4.470 0.003 0.000 0.261 185 S C -0.248 174.413 174.600 0.102 0.000 1.257 185 S CA -0.786 57.466 58.200 0.086 0.000 0.983 185 S CB 0.452 63.683 63.200 0.052 0.000 0.990 185 S HN 0.627 nan 8.310 nan 0.000 0.572 186 N N 0.127 118.869 118.700 0.070 0.000 2.530 186 N HA 0.282 5.024 4.740 0.003 0.000 0.273 186 N C -0.779 174.768 175.510 0.061 0.000 1.173 186 N CA -0.331 52.755 53.050 0.060 0.000 0.967 186 N CB 0.663 39.176 38.487 0.044 0.000 1.109 186 N HN 0.508 nan 8.380 nan 0.000 0.453 187 V N 2.274 122.222 119.914 0.056 0.000 2.599 187 V HA 0.010 4.132 4.120 0.003 0.000 0.300 187 V C 0.638 176.762 176.094 0.051 0.000 1.034 187 V CA 0.538 62.872 62.300 0.057 0.000 1.115 187 V CB -0.356 31.495 31.823 0.047 0.000 0.934 187 V HN 0.776 nan 8.190 nan 0.000 0.485 188 E N 5.951 126.185 120.200 0.057 0.000 2.433 188 E HA 0.645 4.997 4.350 0.003 0.000 0.273 188 E C -3.094 173.541 176.600 0.057 0.000 0.950 188 E CA -2.613 53.817 56.400 0.050 0.000 0.796 188 E CB 2.075 31.802 29.700 0.045 0.000 1.330 188 E HN 0.313 nan 8.360 nan 0.000 0.455 189 P HA 0.044 nan 4.420 nan 0.000 0.271 189 P C -0.669 176.667 177.300 0.060 0.000 1.218 189 P CA -0.080 63.053 63.100 0.056 0.000 0.780 189 P CB 0.985 32.709 31.700 0.040 0.000 0.901 190 S N 0.424 116.174 115.700 0.083 0.000 2.758 190 S HA 0.309 4.781 4.470 0.003 0.000 0.292 190 S C 0.563 175.173 174.600 0.017 0.000 1.131 190 S CA -0.499 57.758 58.200 0.095 0.000 0.997 190 S CB 0.768 64.086 63.200 0.196 0.000 1.111 190 S HN 0.314 nan 8.310 nan 0.000 0.552 191 D N -0.201 120.131 120.400 -0.113 0.000 2.349 191 D HA 0.214 4.856 4.640 0.003 0.000 0.224 191 D C -0.675 175.257 176.300 -0.612 0.000 1.029 191 D CA 0.678 54.419 54.000 -0.432 0.000 0.879 191 D CB -0.127 40.246 40.800 -0.711 0.000 0.906 191 D HN 0.408 nan 8.370 nan 0.000 0.528 192 F N -0.181 119.821 119.950 0.088 0.000 2.546 192 F HA 0.405 4.934 4.527 0.003 0.000 0.320 192 F C 0.126 176.028 175.800 0.169 0.000 1.076 192 F CA -1.120 56.962 58.000 0.137 0.000 0.928 192 F CB 1.862 40.947 39.000 0.141 0.000 1.189 192 F HN -0.444 nan 8.300 nan 0.000 0.465 193 V N 1.941 122.101 119.914 0.409 0.000 2.487 193 V HA 0.358 4.480 4.120 0.003 0.000 0.298 193 V C -0.684 175.593 176.094 0.304 0.000 1.028 193 V CA -0.788 61.684 62.300 0.287 0.000 0.860 193 V CB 1.633 33.564 31.823 0.180 0.000 0.991 193 V HN 0.782 nan 8.190 nan 0.000 0.427 194 Q N 3.107 123.010 119.800 0.171 0.000 2.278 194 Q HA 0.614 4.955 4.340 0.003 0.000 0.257 194 Q C -0.353 175.539 176.000 -0.179 0.000 0.928 194 Q CA -0.378 55.343 55.803 -0.136 0.000 0.932 194 Q CB 1.652 30.219 28.738 -0.284 0.000 1.221 194 Q HN 0.897 nan 8.270 nan 0.000 0.434 195 T N 1.410 115.817 114.554 -0.244 0.000 2.848 195 T HA 0.580 4.932 4.350 0.003 0.000 0.285 195 T C -0.736 173.803 174.700 -0.269 0.000 0.995 195 T CA -0.602 61.418 62.100 -0.134 0.000 0.970 195 T CB 0.483 69.291 68.868 -0.101 0.000 0.976 195 T HN 0.345 nan 8.240 nan 0.000 0.441 196 F N 1.902 121.825 119.950 -0.045 0.000 2.380 196 F HA 0.800 5.330 4.527 0.004 0.000 0.321 196 F C 1.157 176.942 175.800 -0.025 0.000 1.103 196 F CA -0.648 57.327 58.000 -0.042 0.000 1.067 196 F CB 1.721 40.698 39.000 -0.038 0.000 1.265 196 F HN 0.773 nan 8.300 nan 0.000 0.517 197 S N -0.259 115.543 115.700 0.169 0.000 2.656 197 S HA 0.921 5.393 4.470 0.003 0.000 0.273 197 S C -1.206 173.443 174.600 0.082 0.000 1.168 197 S CA -0.561 57.695 58.200 0.094 0.000 0.817 197 S CB 1.611 64.842 63.200 0.052 0.000 1.146 197 S HN 0.971 nan 8.310 nan 0.000 0.475 198 R N -0.091 120.440 120.500 0.052 0.000 2.518 198 R HA 0.899 5.241 4.340 0.003 0.000 0.287 198 R C -0.483 175.834 176.300 0.027 0.000 1.135 198 R CA 0.225 56.350 56.100 0.041 0.000 0.967 198 R CB 0.310 30.634 30.300 0.039 0.000 1.212 198 R HN 1.642 nan 8.270 nan 0.000 0.422 204 A N 1.236 124.084 122.820 0.047 0.000 2.584 204 A HA 0.269 4.591 4.320 0.003 0.000 0.239 204 A C 0.299 177.939 177.584 0.093 0.000 1.043 204 A CA 1.356 53.442 52.037 0.081 0.000 0.756 204 A CB 0.465 19.522 19.000 0.094 0.000 0.963 204 A HN 0.301 nan 8.150 nan 0.000 0.511 205 T N 1.796 116.402 114.554 0.088 0.000 2.887 205 T HA 0.637 4.989 4.350 0.003 0.000 0.288 205 T C -0.086 174.603 174.700 -0.018 0.000 1.021 205 T CA -0.321 61.797 62.100 0.031 0.000 1.000 205 T CB 0.829 69.700 68.868 0.005 0.000 1.034 205 T HN 0.721 nan 8.240 nan 0.000 0.467 206 S N 1.306 116.906 115.700 -0.168 0.000 2.621 206 S HA 0.897 5.369 4.470 0.003 0.000 0.302 206 S C -0.045 174.284 174.600 -0.452 0.000 1.093 206 S CA -0.818 57.089 58.200 -0.488 0.000 1.017 206 S CB 1.758 64.497 63.200 -0.769 0.000 1.077 206 S HN 1.062 nan 8.310 nan 0.000 0.517 207 G N 0.350 108.816 108.800 -0.557 0.000 2.659 207 G HA2 0.708 4.670 3.960 0.003 0.000 0.296 207 G HA3 0.708 4.670 3.960 0.003 0.000 0.296 207 G C -1.751 172.793 174.900 -0.593 0.000 1.369 207 G CA -0.605 44.248 45.100 -0.411 0.000 0.937 207 G HN 0.442 nan 8.290 nan 0.000 0.485 208 F N 0.034 119.795 119.950 -0.316 0.000 2.480 208 F HA 0.739 5.268 4.527 0.004 0.000 0.329 208 F C -0.638 174.894 175.800 -0.446 0.000 1.091 208 F CA -0.643 57.239 58.000 -0.196 0.000 0.972 208 F CB 2.385 41.254 39.000 -0.219 0.000 1.150 208 F HN 0.218 nan 8.300 nan 0.000 0.467 209 F N 0.638 120.769 119.950 0.301 0.000 2.561 209 F HA 0.289 4.818 4.527 0.003 0.000 0.313 209 F C -0.116 175.872 175.800 0.313 0.000 1.126 209 F CA -1.171 56.973 58.000 0.241 0.000 0.918 209 F CB 1.757 40.825 39.000 0.113 0.000 1.199 209 F HN 0.400 nan 8.300 nan 0.000 0.444 210 E N 2.625 123.045 120.200 0.367 0.000 2.290 210 E HA 0.551 4.903 4.350 0.003 0.000 0.277 210 E C -1.489 175.130 176.600 0.031 0.000 1.035 210 E CA -0.191 56.229 56.400 0.034 0.000 0.873 210 E CB 0.983 30.654 29.700 -0.048 0.000 1.029 210 E HN 0.491 nan 8.360 nan 0.000 0.419 211 V N 6.407 126.287 119.914 -0.058 0.000 2.686 211 V HA 0.290 4.412 4.120 0.003 0.000 0.306 211 V C -2.341 173.718 176.094 -0.059 0.000 1.065 211 V CA -1.971 60.322 62.300 -0.012 0.000 0.894 211 V CB 1.864 33.710 31.823 0.039 0.000 1.004 211 V HN 0.789 nan 8.190 nan 0.000 0.424 212 P HA 0.081 nan 4.420 nan 0.000 0.264 212 P C 0.455 177.737 177.300 -0.031 0.000 1.183 212 P CA 0.109 63.184 63.100 -0.042 0.000 0.763 212 P CB 0.378 32.064 31.700 -0.022 0.000 0.807 213 K N 1.503 121.883 120.400 -0.034 0.000 2.585 213 K HA -0.118 4.204 4.320 0.003 0.000 0.194 213 K C 0.961 177.558 176.600 -0.005 0.000 1.037 213 K CA 0.758 57.035 56.287 -0.016 0.000 0.964 213 K CB -0.301 32.190 32.500 -0.014 0.000 0.787 213 K HN 0.492 nan 8.250 nan 0.000 0.488 214 N N 0.848 119.544 118.700 -0.008 0.000 2.284 214 N HA -0.056 4.686 4.740 0.003 0.000 0.210 214 N C 0.055 175.565 175.510 -0.000 0.000 1.029 214 N CA 0.015 53.063 53.050 -0.003 0.000 1.039 214 N CB 0.257 38.742 38.487 -0.005 0.000 1.268 214 N HN 0.003 nan 8.380 nan 0.000 0.546 215 E N 0.469 120.668 120.200 -0.001 0.000 2.478 215 E HA 0.032 4.384 4.350 0.003 0.000 0.262 215 E C -0.625 175.977 176.600 0.003 0.000 1.243 215 E CA 0.675 57.075 56.400 -0.000 0.000 1.039 215 E CB 0.347 30.046 29.700 -0.002 0.000 0.983 215 E HN 0.180 nan 8.360 nan 0.000 0.479 216 T N 1.214 115.769 114.554 0.002 0.000 2.855 216 T HA 0.257 4.609 4.350 0.003 0.000 0.281 216 T C -0.326 174.372 174.700 -0.004 0.000 1.007 216 T CA -0.865 61.237 62.100 0.004 0.000 1.009 216 T CB 1.100 69.970 68.868 0.004 0.000 0.983 216 T HN 0.094 nan 8.240 nan 0.000 0.455 217 K N 3.993 124.391 120.400 -0.003 0.000 2.284 217 K HA 0.081 4.403 4.320 0.003 0.000 0.287 217 K C 0.226 176.802 176.600 -0.039 0.000 1.081 217 K CA -0.517 55.753 56.287 -0.028 0.000 0.910 217 K CB 0.586 33.070 32.500 -0.027 0.000 1.088 217 K HN 0.648 nan 8.250 nan 0.000 0.478 218 E N 4.791 124.961 120.200 -0.050 0.000 2.383 218 E HA -0.017 4.335 4.350 0.003 0.000 0.257 218 E C -0.673 175.887 176.600 -0.067 0.000 1.079 218 E CA -0.114 56.259 56.400 -0.045 0.000 0.934 218 E CB -0.327 29.348 29.700 -0.043 0.000 0.978 218 E HN 0.476 nan 8.360 nan 0.000 0.462 219 N N 1.774 120.448 118.700 -0.042 0.000 2.709 219 N HA -0.048 4.694 4.740 0.003 0.000 0.271 219 N C -0.156 175.327 175.510 -0.046 0.000 1.552 219 N CA 1.257 54.283 53.050 -0.039 0.000 1.241 219 N CB -1.194 37.256 38.487 -0.062 0.000 0.840 219 N HN 1.074 nan 8.380 nan 0.000 0.480 220 G N 0.066 108.877 108.800 0.018 0.000 2.361 220 G HA2 0.308 4.270 3.960 0.003 0.000 0.331 220 G HA3 0.308 4.270 3.960 0.003 0.000 0.331 220 G C -1.850 173.107 174.900 0.096 0.000 1.324 220 G CA -0.681 44.453 45.100 0.056 0.000 0.984 220 G HN 0.532 nan 8.290 nan 0.000 0.586 221 I N 0.379 121.033 120.570 0.140 0.000 2.466 221 I HA 0.647 4.819 4.170 0.003 0.000 0.289 221 I C 0.162 176.369 176.117 0.149 0.000 1.026 221 I CA -1.056 60.331 61.300 0.145 0.000 1.078 221 I CB 1.704 39.819 38.000 0.191 0.000 1.249 221 I HN 0.786 nan 8.210 nan 0.000 0.429 222 R N 7.096 127.671 120.500 0.124 0.000 2.401 222 R HA 0.359 4.701 4.340 0.003 0.000 0.299 222 R C -1.255 175.136 176.300 0.152 0.000 1.064 222 R CA 0.065 56.245 56.100 0.133 0.000 1.000 222 R CB 0.270 30.627 30.300 0.095 0.000 0.973 222 R HN 0.617 nan 8.270 nan 0.000 0.438 223 L N 3.169 124.508 121.223 0.192 0.000 2.395 223 L HA 0.300 4.642 4.340 0.003 0.000 0.269 223 L C 0.235 177.199 176.870 0.156 0.000 1.133 223 L CA -0.463 54.492 54.840 0.192 0.000 0.812 223 L CB 1.587 43.791 42.059 0.240 0.000 1.125 223 L HN 0.724 nan 8.230 nan 0.000 0.452 224 S N 1.232 117.014 115.700 0.136 0.000 2.586 224 S HA 0.322 4.794 4.470 0.003 0.000 0.274 224 S C -0.384 174.288 174.600 0.119 0.000 1.281 224 S CA -0.605 57.663 58.200 0.112 0.000 1.035 224 S CB 1.532 64.789 63.200 0.095 0.000 0.962 224 S HN 0.576 nan 8.310 nan 0.000 0.512 225 E N 1.493 121.756 120.200 0.106 0.000 2.317 225 E HA 0.629 4.981 4.350 0.003 0.000 0.270 225 E C -1.000 175.657 176.600 0.094 0.000 0.885 225 E CA -0.946 55.517 56.400 0.106 0.000 0.760 225 E CB 1.199 30.964 29.700 0.108 0.000 1.227 225 E HN 0.751 nan 8.360 nan 0.000 0.434 226 R N 2.097 122.656 120.500 0.098 0.000 2.664 226 R HA 0.397 4.739 4.340 0.003 0.000 0.266 226 R C -1.435 174.907 176.300 0.070 0.000 1.046 226 R CA -1.079 55.081 56.100 0.099 0.000 0.885 226 R CB 1.042 31.425 30.300 0.138 0.000 1.254 226 R HN 0.270 nan 8.270 nan 0.000 0.465 227 K N 1.452 121.873 120.400 0.035 0.000 2.234 227 K HA 0.149 4.471 4.320 0.003 0.000 0.282 227 K C -0.734 175.779 176.600 -0.144 0.000 1.039 227 K CA -0.373 55.880 56.287 -0.057 0.000 0.928 227 K CB 1.526 34.005 32.500 -0.035 0.000 1.039 227 K HN 0.507 nan 8.250 nan 0.000 0.470 228 E N 1.943 121.926 120.200 -0.361 0.000 2.183 228 E HA 0.211 4.563 4.350 0.003 0.000 0.271 228 E C -1.190 175.147 176.600 -0.438 0.000 0.919 228 E CA -0.588 55.476 56.400 -0.560 0.000 0.781 228 E CB 1.468 30.849 29.700 -0.533 0.000 1.140 228 E HN 0.367 nan 8.360 nan 0.000 0.402 229 T N 5.016 119.343 114.554 -0.378 0.000 2.815 229 T HA 0.344 4.696 4.350 0.003 0.000 0.289 229 T C -0.331 174.298 174.700 -0.119 0.000 1.000 229 T CA -0.509 61.487 62.100 -0.174 0.000 0.958 229 T CB 0.302 69.094 68.868 -0.125 0.000 0.944 229 T HN 0.373 nan 8.240 nan 0.000 0.442 230 L N 3.977 125.191 121.223 -0.014 0.000 2.360 230 L HA 0.510 4.852 4.340 0.003 0.000 0.265 230 L C 1.395 178.281 176.870 0.027 0.000 1.066 230 L CA -0.228 54.626 54.840 0.023 0.000 0.929 230 L CB 0.002 42.110 42.059 0.082 0.000 1.306 230 L HN 0.998 nan 8.230 nan 0.000 0.434 231 G N 3.182 111.989 108.800 0.011 0.000 3.377 231 G HA2 -0.420 3.542 3.960 0.003 0.000 0.304 231 G HA3 -0.420 3.542 3.960 0.003 0.000 0.304 231 G C 0.419 175.325 174.900 0.009 0.000 1.366 231 G CA 0.685 45.794 45.100 0.014 0.000 1.020 231 G HN 0.792 nan 8.290 nan 0.000 0.621 232 D N -0.454 119.956 120.400 0.016 0.000 2.503 232 D HA 0.532 5.174 4.640 0.003 0.000 0.218 232 D C 0.362 176.670 176.300 0.013 0.000 1.183 232 D CA 0.500 54.505 54.000 0.010 0.000 0.827 232 D CB 1.097 41.902 40.800 0.009 0.000 1.034 232 D HN 0.897 nan 8.370 nan 0.000 0.510 233 V N 0.199 120.132 119.914 0.032 0.000 2.513 233 V HA 0.602 4.724 4.120 0.003 0.000 0.299 233 V C -0.918 175.225 176.094 0.081 0.000 1.035 233 V CA 0.001 62.336 62.300 0.058 0.000 0.889 233 V CB 1.846 33.722 31.823 0.089 0.000 0.988 233 V HN 0.196 nan 8.190 nan 0.000 0.440 234 T N 6.170 120.777 114.554 0.089 0.000 2.861 234 T HA 0.749 5.101 4.350 0.003 0.000 0.287 234 T C -1.202 173.604 174.700 0.177 0.000 1.003 234 T CA -0.245 61.893 62.100 0.063 0.000 0.977 234 T CB 0.988 69.861 68.868 0.007 0.000 0.996 234 T HN 1.122 nan 8.240 nan 0.000 0.448 235 H N -0.050 119.064 119.070 0.074 0.000 3.014 235 H HA 0.713 5.271 4.556 0.003 0.000 0.337 235 H C -0.843 174.520 175.328 0.059 0.000 1.320 235 H CA -1.242 54.862 56.048 0.093 0.000 1.128 235 H CB 0.989 30.801 29.762 0.083 0.000 1.862 235 H HN 0.347 nan 8.280 nan 0.000 0.536 236 R N 0.667 121.189 120.500 0.037 0.000 2.543 236 R HA 0.589 4.931 4.340 0.003 0.000 0.268 236 R C -0.160 176.210 176.300 0.115 0.000 1.067 236 R CA -0.539 55.576 56.100 0.025 0.000 1.142 236 R CB 0.923 31.267 30.300 0.072 0.000 1.110 236 R HN 0.724 nan 8.270 nan 0.000 0.549 237 I N -1.629 119.000 120.570 0.097 0.000 2.913 237 I HA 0.436 4.608 4.170 0.003 0.000 0.302 237 I C -1.465 174.725 176.117 0.120 0.000 1.246 237 I CA -1.088 60.296 61.300 0.140 0.000 1.010 237 I CB 1.968 40.084 38.000 0.193 0.000 1.259 237 I HN 0.415 nan 8.210 nan 0.000 0.434 238 L N 3.270 124.557 121.223 0.106 0.000 2.346 238 L HA 0.760 5.102 4.340 0.003 0.000 0.274 238 L C -0.125 176.823 176.870 0.130 0.000 1.007 238 L CA -0.534 54.372 54.840 0.110 0.000 0.818 238 L CB 2.250 44.353 42.059 0.074 0.000 1.284 238 L HN 0.845 nan 8.230 nan 0.000 0.424 239 T N -1.180 113.458 114.554 0.141 0.000 2.903 239 T HA 0.654 5.006 4.350 0.003 0.000 0.299 239 T C -0.697 174.096 174.700 0.155 0.000 1.093 239 T CA -0.745 61.445 62.100 0.150 0.000 1.002 239 T CB 1.993 70.941 68.868 0.134 0.000 1.127 239 T HN 0.157 nan 8.240 nan 0.000 0.488 240 V N 4.163 124.177 119.914 0.165 0.000 2.333 240 V HA 0.326 4.448 4.120 0.003 0.000 0.274 240 V C -1.144 175.029 176.094 0.132 0.000 1.028 240 V CA -1.922 60.480 62.300 0.170 0.000 0.851 240 V CB 1.010 32.959 31.823 0.210 0.000 1.000 240 V HN 0.794 nan 8.190 nan 0.000 0.456 241 P HA -0.201 nan 4.420 nan 0.000 0.216 241 P C 1.472 178.812 177.300 0.066 0.000 1.150 241 P CA 1.633 64.780 63.100 0.079 0.000 0.843 241 P CB 0.263 32.005 31.700 0.069 0.000 0.787 242 I N -3.840 116.771 120.570 0.069 0.000 3.059 242 I HA 0.249 4.421 4.170 0.003 0.000 0.270 242 I C 1.035 177.181 176.117 0.049 0.000 1.238 242 I CA -0.079 61.248 61.300 0.045 0.000 1.478 242 I CB -0.527 37.488 38.000 0.025 0.000 1.097 242 I HN -0.239 nan 8.210 nan 0.000 0.455 243 A N 1.524 124.393 122.820 0.082 0.000 2.302 243 A HA 0.591 4.913 4.320 0.003 0.000 0.285 243 A C -0.256 177.389 177.584 0.101 0.000 1.105 243 A CA -0.218 51.876 52.037 0.096 0.000 0.816 243 A CB 0.884 19.969 19.000 0.142 0.000 1.067 243 A HN 0.585 nan 8.150 nan 0.000 0.489 244 Q N 0.884 120.747 119.800 0.105 0.000 2.320 244 Q HA 0.351 4.693 4.340 0.003 0.000 0.272 244 Q C -1.803 174.284 176.000 0.146 0.000 1.023 244 Q CA -0.739 55.130 55.803 0.110 0.000 0.855 244 Q CB 1.605 30.378 28.738 0.058 0.000 1.367 244 Q HN 0.700 nan 8.270 nan 0.000 0.406 245 D N 2.820 123.343 120.400 0.205 0.000 2.424 245 D HA 0.047 4.689 4.640 0.003 0.000 0.244 245 D C -0.620 175.731 176.300 0.086 0.000 1.134 245 D CA 0.551 54.713 54.000 0.270 0.000 0.881 245 D CB 0.889 41.958 40.800 0.449 0.000 1.191 245 D HN 0.360 nan 8.370 nan 0.000 0.445 246 Q N 1.723 121.589 119.800 0.110 0.000 2.490 246 Q HA 0.144 4.486 4.340 0.003 0.000 0.226 246 Q C 0.940 176.829 176.000 -0.185 0.000 1.132 246 Q CA -0.389 55.415 55.803 0.001 0.000 0.928 246 Q CB 0.971 29.759 28.738 0.082 0.000 1.299 246 Q HN 0.294 nan 8.270 nan 0.000 0.528 247 V N 1.735 121.377 119.914 -0.453 0.000 2.794 247 V HA -0.258 3.864 4.120 0.003 0.000 0.260 247 V C 1.880 177.761 176.094 -0.356 0.000 1.103 247 V CA 2.156 63.953 62.300 -0.838 0.000 1.125 247 V CB -0.565 30.919 31.823 -0.564 0.000 0.702 247 V HN 0.932 nan 8.190 nan 0.000 0.494 248 G N -1.281 107.435 108.800 -0.140 0.000 2.534 248 G HA2 -0.130 3.832 3.960 0.003 0.000 0.217 248 G HA3 -0.130 3.832 3.960 0.003 0.000 0.217 248 G C 1.323 176.271 174.900 0.080 0.000 1.128 248 G CA 0.181 45.269 45.100 -0.020 0.000 0.784 248 G HN 0.511 nan 8.290 nan 0.000 0.542 249 M N -0.001 119.690 119.600 0.153 0.000 2.419 249 M HA 0.361 4.843 4.480 0.003 0.000 0.252 249 M C -0.405 176.185 176.300 0.483 0.000 1.143 249 M CA -0.414 55.076 55.300 0.315 0.000 0.985 249 M CB 0.562 33.381 32.600 0.366 0.000 1.489 249 M HN -0.034 nan 8.290 nan 0.000 0.484 250 Y N -0.348 120.037 120.300 0.141 0.000 2.314 250 Y HA 0.028 4.580 4.550 0.004 0.000 0.334 250 Y C -0.117 175.880 175.900 0.162 0.000 1.266 250 Y CA -1.196 56.936 58.100 0.052 0.000 1.391 250 Y CB 0.115 38.613 38.460 0.065 0.000 1.306 250 Y HN 0.067 nan 8.280 nan 0.000 0.558 251 Y N 3.230 123.667 120.300 0.229 0.000 2.585 251 Y HA 0.186 4.738 4.550 0.003 0.000 0.354 251 Y C 0.133 176.210 175.900 0.296 0.000 1.024 251 Y CA -0.779 57.443 58.100 0.202 0.000 1.321 251 Y CB -0.046 38.455 38.460 0.068 0.000 1.151 251 Y HN 0.534 nan 8.280 nan 0.000 0.525 252 Q N 6.446 126.074 119.800 -0.286 0.000 2.323 252 Q HA 0.096 4.438 4.340 0.003 0.000 0.257 252 Q C -0.373 175.242 176.000 -0.642 0.000 1.022 252 Q CA -0.386 55.199 55.803 -0.364 0.000 0.919 252 Q CB 0.561 29.212 28.738 -0.145 0.000 1.220 252 Q HN 0.847 nan 8.270 nan 0.000 0.427 253 Q N 5.150 124.573 119.800 -0.628 0.000 2.300 253 Q HA 0.140 4.482 4.340 0.003 0.000 0.280 253 Q C -2.141 173.810 176.000 -0.082 0.000 1.033 253 Q CA -1.577 54.049 55.803 -0.295 0.000 0.903 253 Q CB 0.615 29.426 28.738 0.121 0.000 1.195 253 Q HN 0.409 nan 8.270 nan 0.000 0.386 254 P HA -0.050 nan 4.420 nan 0.000 0.256 254 P C -0.159 177.157 177.300 0.026 0.000 1.173 254 P CA 1.409 64.537 63.100 0.047 0.000 0.768 254 P CB 0.183 31.943 31.700 0.101 0.000 0.758 255 G N 1.696 110.494 108.800 -0.004 0.000 2.160 255 G HA2 -0.191 3.771 3.960 0.003 0.000 0.244 255 G HA3 -0.191 3.771 3.960 0.003 0.000 0.244 255 G C -0.198 174.683 174.900 -0.033 0.000 1.022 255 G CA -0.454 44.638 45.100 -0.012 0.000 0.741 255 G HN 0.507 nan 8.290 nan 0.000 0.508 256 Q N -0.663 119.098 119.800 -0.066 0.000 2.359 256 Q HA 0.419 4.761 4.340 0.003 0.000 0.274 256 Q C -0.021 175.885 176.000 -0.157 0.000 1.074 256 Q CA -0.713 55.026 55.803 -0.108 0.000 0.810 256 Q CB 1.686 30.351 28.738 -0.123 0.000 1.342 256 Q HN 0.558 nan 8.270 nan 0.000 0.427 257 Q N 1.479 121.182 119.800 -0.163 0.000 2.392 257 Q HA 0.226 4.568 4.340 0.003 0.000 0.262 257 Q C -0.337 175.507 176.000 -0.260 0.000 1.003 257 Q CA -0.136 55.565 55.803 -0.170 0.000 0.888 257 Q CB 0.629 29.282 28.738 -0.142 0.000 1.260 257 Q HN 0.547 nan 8.270 nan 0.000 0.435 258 L N 2.636 123.728 121.223 -0.218 0.000 2.506 258 L HA -0.013 4.329 4.340 0.003 0.000 0.281 258 L C 1.047 177.727 176.870 -0.316 0.000 1.228 258 L CA 0.797 55.494 54.840 -0.240 0.000 0.850 258 L CB 0.076 42.048 42.059 -0.145 0.000 1.110 258 L HN 1.075 nan 8.230 nan 0.000 0.496 259 A N 1.590 124.172 122.820 -0.397 0.000 2.979 259 A HA -0.172 4.150 4.320 0.003 0.000 0.260 259 A C 0.463 177.480 177.584 -0.944 0.000 1.282 259 A CA 1.366 53.128 52.037 -0.458 0.000 0.971 259 A CB -2.264 16.744 19.000 0.012 0.000 1.124 259 A HN 0.710 nan 8.150 nan 0.000 0.826 260 T N 0.171 113.993 114.554 -1.220 0.000 2.886 260 T HA 0.620 4.972 4.350 0.003 0.000 0.292 260 T C -0.654 173.532 174.700 -0.857 0.000 1.012 260 T CA -0.332 61.314 62.100 -0.756 0.000 0.982 260 T CB 1.381 70.036 68.868 -0.354 0.000 1.018 260 T HN 0.597 nan 8.240 nan 0.000 0.451 261 W N 2.278 123.523 121.300 -0.092 0.000 3.127 261 W HA 0.525 5.186 4.660 0.003 0.000 0.330 261 W C -1.280 175.274 176.519 0.058 0.000 1.187 261 W CA -1.010 56.349 57.345 0.025 0.000 1.198 261 W CB 1.535 30.992 29.460 -0.004 0.000 1.408 261 W HN 0.314 nan 8.180 nan 0.000 0.529 262 I N 3.123 123.917 120.570 0.374 0.000 2.405 262 I HA 0.119 4.291 4.170 0.003 0.000 0.280 262 I C 0.237 176.354 176.117 0.001 0.000 1.027 262 I CA -0.973 60.415 61.300 0.147 0.000 1.161 262 I CB 0.724 38.760 38.000 0.060 0.000 1.300 262 I HN -0.037 nan 8.210 nan 0.000 0.463 263 V N 9.406 129.290 119.914 -0.050 0.000 2.475 263 V HA 0.015 4.137 4.120 0.003 0.000 0.292 263 V C -1.765 174.073 176.094 -0.426 0.000 1.003 263 V CA -0.564 61.517 62.300 -0.366 0.000 1.120 263 V CB -0.197 31.546 31.823 -0.135 0.000 0.937 263 V HN 0.543 nan 8.190 nan 0.000 0.476 264 P HA 0.219 nan 4.420 nan 0.000 0.273 264 P C -2.574 174.561 177.300 -0.276 0.000 1.250 264 P CA -1.275 61.607 63.100 -0.365 0.000 0.793 264 P CB -0.118 31.363 31.700 -0.365 0.000 1.011 265 P HA 0.072 nan 4.420 nan 0.000 0.268 265 P C 0.694 177.905 177.300 -0.149 0.000 1.205 265 P CA 0.957 63.969 63.100 -0.146 0.000 0.771 265 P CB -0.005 31.641 31.700 -0.090 0.000 0.858 266 G N 0.633 109.341 108.800 -0.154 0.000 2.233 266 G HA2 -0.292 3.670 3.960 0.003 0.000 0.270 266 G HA3 -0.292 3.670 3.960 0.003 0.000 0.270 266 G C 0.080 174.905 174.900 -0.125 0.000 1.011 266 G CA 0.302 45.337 45.100 -0.110 0.000 0.762 266 G HN 0.598 nan 8.290 nan 0.000 0.511 267 Q N -1.779 117.844 119.800 -0.296 0.000 2.458 267 Q HA 0.800 5.142 4.340 0.003 0.000 0.282 267 Q C -0.988 174.740 176.000 -0.454 0.000 1.106 267 Q CA -0.889 54.797 55.803 -0.194 0.000 0.814 267 Q CB 1.563 30.192 28.738 -0.182 0.000 1.425 267 Q HN 0.290 nan 8.270 nan 0.000 0.437 268 Y N -0.176 120.141 120.300 0.028 0.000 2.553 268 Y HA 0.523 5.074 4.550 0.003 0.000 0.347 268 Y C -1.323 174.664 175.900 0.145 0.000 1.019 268 Y CA -0.847 57.283 58.100 0.050 0.000 1.032 268 Y CB 1.473 39.895 38.460 -0.064 0.000 1.284 268 Y HN 0.550 nan 8.280 nan 0.000 0.466 269 F N 4.235 124.268 119.950 0.139 0.000 2.411 269 F HA 0.594 5.123 4.527 0.003 0.000 0.352 269 F C -0.932 174.785 175.800 -0.139 0.000 1.123 269 F CA -0.845 57.132 58.000 -0.039 0.000 1.044 269 F CB 0.646 39.608 39.000 -0.063 0.000 1.135 269 F HN 0.261 nan 8.300 nan 0.000 0.461 270 M N 7.393 126.628 119.600 -0.607 0.000 2.364 270 M HA 0.513 4.995 4.480 0.003 0.000 0.334 270 M C -0.873 175.163 176.300 -0.440 0.000 1.107 270 M CA -0.299 54.770 55.300 -0.385 0.000 0.988 270 M CB 1.940 34.369 32.600 -0.286 0.000 1.673 270 M HN 0.604 nan 8.290 nan 0.000 0.441 271 M N 0.798 120.284 119.600 -0.189 0.000 2.484 271 M HA 0.554 5.036 4.480 0.003 0.000 0.289 271 M C 0.068 176.332 176.300 -0.059 0.000 1.206 271 M CA -0.725 54.479 55.300 -0.159 0.000 0.892 271 M CB 2.829 35.351 32.600 -0.130 0.000 1.712 271 M HN 0.812 nan 8.290 nan 0.000 0.462 272 G N 0.290 109.066 108.800 -0.040 0.000 2.400 272 G HA2 0.311 4.273 3.960 0.003 0.000 0.301 272 G HA3 0.311 4.273 3.960 0.003 0.000 0.301 272 G C -0.073 174.830 174.900 0.004 0.000 1.154 272 G CA -0.411 44.679 45.100 -0.018 0.000 0.852 272 G HN 0.768 nan 8.290 nan 0.000 0.511 273 D N 0.056 120.456 120.400 -0.000 0.000 2.219 273 D HA -0.101 4.541 4.640 0.003 0.000 0.205 273 D C 0.946 177.275 176.300 0.047 0.000 0.970 273 D CA 0.788 54.825 54.000 0.062 0.000 0.851 273 D CB 0.204 41.036 40.800 0.052 0.000 0.943 273 D HN 0.318 nan 8.370 nan 0.000 0.488 274 N N 1.462 120.152 118.700 -0.017 0.000 2.807 274 N HA 0.011 4.753 4.740 0.003 0.000 0.259 274 N C 0.892 176.430 175.510 0.046 0.000 1.149 274 N CA -0.123 52.913 53.050 -0.024 0.000 1.042 274 N CB 0.182 38.586 38.487 -0.137 0.000 1.367 274 N HN -0.106 nan 8.380 nan 0.000 0.516 275 R N 0.893 121.452 120.500 0.098 0.000 2.127 275 R HA -0.087 4.255 4.340 0.003 0.000 0.238 275 R C -0.015 176.387 176.300 0.169 0.000 1.134 275 R CA 1.127 57.306 56.100 0.133 0.000 0.975 275 R CB 0.059 30.478 30.300 0.198 0.000 0.865 275 R HN 0.527 nan 8.270 nan 0.000 0.447 276 D N -0.049 120.459 120.400 0.180 0.000 2.342 276 D HA 0.062 4.704 4.640 0.003 0.000 0.221 276 D C 0.023 176.433 176.300 0.184 0.000 1.101 276 D CA 0.153 54.275 54.000 0.204 0.000 0.837 276 D CB 0.217 41.143 40.800 0.209 0.000 0.938 276 D HN 0.095 nan 8.370 nan 0.000 0.508 277 N N 0.199 118.988 118.700 0.148 0.000 2.598 277 N HA 0.004 4.746 4.740 0.003 0.000 0.295 277 N C -1.015 174.536 175.510 0.068 0.000 1.729 277 N CA 0.017 53.147 53.050 0.133 0.000 0.877 277 N CB 1.335 39.950 38.487 0.213 0.000 1.405 277 N HN -0.159 nan 8.380 nan 0.000 0.491 278 S N 0.340 116.083 115.700 0.071 0.000 2.779 278 S HA 0.624 5.096 4.470 0.003 0.000 0.293 278 S C -0.771 173.882 174.600 0.088 0.000 1.150 278 S CA -0.440 57.790 58.200 0.050 0.000 1.057 278 S CB 0.814 64.033 63.200 0.031 0.000 1.021 278 S HN 0.249 nan 8.310 nan 0.000 0.485 279 A N 4.709 127.589 122.820 0.100 0.000 2.527 279 A HA 0.586 4.908 4.320 0.003 0.000 0.313 279 A C 0.051 177.871 177.584 0.393 0.000 1.410 279 A CA -0.300 51.852 52.037 0.192 0.000 1.060 279 A CB -0.480 18.639 19.000 0.200 0.000 1.137 279 A HN 0.925 nan 8.150 nan 0.000 0.542 280 D N 0.360 120.785 120.400 0.042 0.000 2.898 280 D HA 0.324 4.966 4.640 0.003 0.000 0.266 280 D C 1.003 176.284 176.300 -1.697 0.000 1.173 280 D CA 0.101 53.815 54.000 -0.476 0.000 1.078 280 D CB -0.221 40.409 40.800 -0.284 0.000 1.326 280 D HN 0.050 nan 8.370 nan 0.000 0.622 281 S N -1.147 113.417 115.700 -1.892 0.000 2.423 281 S HA -0.197 4.275 4.470 0.003 0.000 0.238 281 S C 1.719 175.322 174.600 -1.661 0.000 1.028 281 S CA 1.248 58.157 58.200 -2.152 0.000 1.000 281 S CB -0.459 61.135 63.200 -2.677 0.000 0.797 281 S HN 0.317 nan 8.310 nan 0.000 0.487 282 R N -0.674 119.056 120.500 -1.283 0.000 2.105 282 R HA -0.108 4.234 4.340 0.003 0.000 0.239 282 R C 1.677 177.412 176.300 -0.943 0.000 1.135 282 R CA 1.666 57.082 56.100 -1.140 0.000 0.967 282 R CB -0.243 29.333 30.300 -1.207 0.000 0.861 282 R HN 0.526 nan 8.270 nan 0.000 0.442 283 Y N -1.639 118.382 120.300 -0.465 0.000 2.441 283 Y HA -0.002 4.549 4.550 0.003 0.000 0.288 283 Y C 1.752 177.650 175.900 -0.004 0.000 1.118 283 Y CA 0.171 58.210 58.100 -0.102 0.000 1.215 283 Y CB 0.153 38.630 38.460 0.030 0.000 1.118 283 Y HN 0.216 nan 8.280 nan 0.000 0.547 284 W N -0.054 121.275 121.300 0.049 0.000 2.991 284 W HA 0.667 5.328 4.660 0.002 0.000 0.391 284 W C 0.349 176.634 176.519 -0.391 0.000 1.054 284 W CA 0.096 57.392 57.345 -0.080 0.000 1.856 284 W CB -0.344 29.125 29.460 0.015 0.000 1.132 284 W HN 0.184 nan 8.180 nan 0.000 0.601 285 G N 2.227 110.695 108.800 -0.553 0.000 2.660 285 G HA2 -0.250 3.712 3.960 0.003 0.000 0.215 285 G HA3 -0.250 3.712 3.960 0.003 0.000 0.215 285 G C -0.738 173.749 174.900 -0.688 0.000 1.345 285 G CA -0.598 43.965 45.100 -0.894 0.000 0.877 285 G HN 0.134 nan 8.290 nan 0.000 0.549 286 F N -0.675 119.163 119.950 -0.186 0.000 2.403 286 F HA 0.533 5.062 4.527 0.004 0.000 0.320 286 F C 1.148 176.963 175.800 0.025 0.000 1.176 286 F CA -0.489 57.463 58.000 -0.080 0.000 1.206 286 F CB 1.004 40.010 39.000 0.009 0.000 1.235 286 F HN 0.277 nan 8.300 nan 0.000 0.565 287 V N 2.343 122.391 119.914 0.224 0.000 2.417 287 V HA 0.340 4.462 4.120 0.003 0.000 0.291 287 V C -2.327 173.857 176.094 0.150 0.000 1.024 287 V CA -2.132 60.235 62.300 0.112 0.000 0.861 287 V CB 1.527 33.253 31.823 -0.162 0.000 0.985 287 V HN 0.478 nan 8.190 nan 0.000 0.436 288 P HA 0.166 nan 4.420 nan 0.000 0.275 288 P C 0.746 178.121 177.300 0.124 0.000 1.227 288 P CA -0.186 62.977 63.100 0.104 0.000 0.781 288 P CB 0.956 32.688 31.700 0.055 0.000 0.906 289 E N 3.846 124.141 120.200 0.159 0.000 2.114 289 E HA -0.293 4.059 4.350 0.003 0.000 0.199 289 E C 1.711 178.337 176.600 0.042 0.000 1.008 289 E CA 2.383 58.858 56.400 0.126 0.000 0.810 289 E CB -0.874 28.886 29.700 0.101 0.000 0.739 289 E HN 0.436 nan 8.360 nan 0.000 0.456 290 A N 0.407 123.256 122.820 0.048 0.000 2.019 290 A HA -0.175 4.147 4.320 0.003 0.000 0.219 290 A C 1.858 179.472 177.584 0.051 0.000 1.164 290 A CA 1.567 53.630 52.037 0.043 0.000 0.644 290 A CB -0.668 18.353 19.000 0.034 0.000 0.805 290 A HN 0.459 nan 8.150 nan 0.000 0.449 291 N N -0.278 118.459 118.700 0.060 0.000 2.494 291 N HA 0.065 4.807 4.740 0.003 0.000 0.182 291 N C -0.372 175.211 175.510 0.121 0.000 1.076 291 N CA -0.091 53.011 53.050 0.085 0.000 0.908 291 N CB -0.086 38.468 38.487 0.112 0.000 0.967 291 N HN 0.417 nan 8.380 nan 0.000 0.449 292 L N 1.731 123.008 121.223 0.091 0.000 2.433 292 L HA 0.041 4.383 4.340 0.003 0.000 0.275 292 L C 1.371 178.297 176.870 0.094 0.000 1.128 292 L CA -0.400 54.505 54.840 0.108 0.000 0.875 292 L CB 1.101 43.216 42.059 0.093 0.000 1.171 292 L HN -0.078 nan 8.230 nan 0.000 0.463 293 V N 2.928 122.845 119.914 0.005 0.000 2.426 293 V HA 0.265 4.387 4.120 0.003 0.000 0.242 293 V C 1.068 176.996 176.094 -0.276 0.000 1.036 293 V CA 1.292 63.551 62.300 -0.069 0.000 1.044 293 V CB 0.104 31.887 31.823 -0.065 0.000 0.688 293 V HN 1.008 nan 8.190 nan 0.000 0.462 294 G N -0.722 107.760 108.800 -0.531 0.000 2.316 294 G HA2 0.358 4.320 3.960 0.003 0.000 0.296 294 G HA3 0.358 4.320 3.960 0.003 0.000 0.296 294 G C -1.375 173.019 174.900 -0.842 0.000 1.399 294 G CA -0.875 43.579 45.100 -1.076 0.000 0.833 294 G HN 0.111 nan 8.290 nan 0.000 0.565 295 R N 0.210 120.218 120.500 -0.821 0.000 2.254 295 R HA 0.640 4.982 4.340 0.003 0.000 0.318 295 R C 0.444 176.641 176.300 -0.173 0.000 1.031 295 R CA 0.010 55.920 56.100 -0.317 0.000 0.905 295 R CB 0.938 31.183 30.300 -0.091 0.000 1.050 295 R HN 0.928 nan 8.270 nan 0.000 0.456 296 A N 3.183 125.935 122.820 -0.114 0.000 2.396 296 A HA 0.154 4.476 4.320 0.003 0.000 0.279 296 A C 0.935 178.521 177.584 0.002 0.000 1.165 296 A CA -0.068 51.935 52.037 -0.057 0.000 0.824 296 A CB 0.368 19.324 19.000 -0.074 0.000 1.100 296 A HN 0.958 nan 8.150 nan 0.000 0.516 297 T N -0.873 113.711 114.554 0.050 0.000 2.971 297 T HA 0.590 4.942 4.350 0.003 0.000 0.252 297 T C 0.419 175.175 174.700 0.093 0.000 1.022 297 T CA 0.695 62.845 62.100 0.083 0.000 0.980 297 T CB 0.076 69.013 68.868 0.115 0.000 1.044 297 T HN 1.792 nan 8.240 nan 0.000 0.501 298 A N 0.462 123.339 122.820 0.095 0.000 2.608 298 A HA 0.699 5.021 4.320 0.003 0.000 0.292 298 A C -1.694 175.956 177.584 0.109 0.000 1.066 298 A CA -0.963 51.129 52.037 0.092 0.000 0.676 298 A CB 0.803 19.860 19.000 0.094 0.000 1.277 298 A HN 0.348 nan 8.150 nan 0.000 0.413 299 I N 1.834 122.463 120.570 0.098 0.000 2.297 299 I HA 0.176 4.348 4.170 0.003 0.000 0.291 299 I C 0.785 177.007 176.117 0.174 0.000 1.033 299 I CA -0.146 61.221 61.300 0.111 0.000 1.253 299 I CB 1.299 39.328 38.000 0.047 0.000 1.396 299 I HN 0.975 nan 8.210 nan 0.000 0.476 300 W N 8.707 130.020 121.300 0.021 0.000 2.443 300 W HA 0.158 4.820 4.660 0.003 0.000 0.296 300 W C 0.012 176.521 176.519 -0.016 0.000 1.202 300 W CA 0.638 57.982 57.345 -0.003 0.000 1.312 300 W CB 0.175 29.636 29.460 0.002 0.000 1.120 300 W HN 0.244 nan 8.180 nan 0.000 0.536 301 M N 0.028 119.420 119.600 -0.347 0.000 2.813 301 M HA 0.309 4.791 4.480 0.003 0.000 0.270 301 M C -1.193 174.939 176.300 -0.281 0.000 1.267 301 M CA -0.779 54.220 55.300 -0.502 0.000 0.822 301 M CB 2.176 34.102 32.600 -1.124 0.000 1.671 301 M HN -0.315 nan 8.290 nan 0.000 0.468 302 S N 0.831 116.406 115.700 -0.209 0.000 2.616 302 S HA 0.615 5.087 4.470 0.003 0.000 0.276 302 S C -1.980 172.735 174.600 0.192 0.000 1.159 302 S CA -0.599 57.563 58.200 -0.064 0.000 1.000 302 S CB 0.711 63.908 63.200 -0.005 0.000 1.117 302 S HN 0.557 nan 8.310 nan 0.000 0.464 303 F N 2.716 122.686 119.950 0.033 0.000 2.436 303 F HA 0.365 4.894 4.527 0.003 0.000 0.340 303 F C 0.806 176.607 175.800 0.002 0.000 1.113 303 F CA -1.133 56.870 58.000 0.004 0.000 1.022 303 F CB 1.369 40.386 39.000 0.029 0.000 1.128 303 F HN 0.548 nan 8.300 nan 0.000 0.466 315 R N 3.956 124.505 120.500 0.081 0.000 2.684 315 R HA 0.300 4.642 4.340 0.003 0.000 0.252 315 R C 0.512 176.838 176.300 0.043 0.000 1.628 315 R CA -0.377 55.756 56.100 0.055 0.000 1.622 315 R CB 0.663 31.000 30.300 0.060 0.000 1.418 315 R HN 0.558 nan 8.270 nan 0.000 0.697 316 L N 0.322 121.564 121.223 0.033 0.000 2.261 316 L HA -0.201 4.141 4.340 0.003 0.000 0.216 316 L C 2.148 179.034 176.870 0.026 0.000 1.114 316 L CA 1.766 56.621 54.840 0.026 0.000 0.777 316 L CB -0.437 41.635 42.059 0.021 0.000 0.910 316 L HN 0.472 nan 8.230 nan 0.000 0.440 317 S N -0.284 115.432 115.700 0.026 0.000 2.442 317 S HA -0.166 4.306 4.470 0.003 0.000 0.236 317 S C 1.919 176.536 174.600 0.029 0.000 1.007 317 S CA 0.628 58.844 58.200 0.026 0.000 0.965 317 S CB -0.292 62.922 63.200 0.025 0.000 0.773 317 S HN 0.470 nan 8.310 nan 0.000 0.504 318 R N 0.423 120.940 120.500 0.028 0.000 2.275 318 R HA 0.318 4.660 4.340 0.003 0.000 0.199 318 R C 0.094 176.410 176.300 0.028 0.000 0.989 318 R CA 0.143 56.259 56.100 0.026 0.000 1.016 318 R CB -0.318 29.994 30.300 0.021 0.000 0.918 318 R HN 0.451 nan 8.270 nan 0.000 0.473 319 I N 1.427 122.016 120.570 0.032 0.000 2.587 319 I HA 0.049 4.221 4.170 0.003 0.000 0.284 319 I C 0.865 177.012 176.117 0.050 0.000 1.134 319 I CA 0.484 61.812 61.300 0.046 0.000 1.410 319 I CB 0.632 38.662 38.000 0.051 0.000 1.392 319 I HN 0.228 nan 8.210 nan 0.000 0.545 320 G N 3.963 112.798 108.800 0.058 0.000 2.333 320 G HA2 0.388 4.350 3.960 0.003 0.000 0.288 320 G HA3 0.388 4.350 3.960 0.003 0.000 0.288 320 G C -0.669 174.269 174.900 0.063 0.000 1.286 320 G CA -0.349 44.786 45.100 0.058 0.000 0.865 320 G HN 0.774 nan 8.290 nan 0.000 0.506 321 G N -0.761 108.082 108.800 0.073 0.000 2.572 321 G HA2 0.715 4.677 3.960 0.003 0.000 0.261 321 G HA3 0.715 4.677 3.960 0.003 0.000 0.261 321 G C 0.166 175.105 174.900 0.066 0.000 1.197 321 G CA 0.170 45.322 45.100 0.087 0.000 0.870 321 G HN 1.529 nan 8.290 nan 0.000 0.548 322 I N -2.324 118.279 120.570 0.055 0.000 3.095 322 I HA 0.861 5.033 4.170 0.003 0.000 0.310 322 I C -0.794 175.319 176.117 -0.006 0.000 1.196 322 I CA -1.428 59.830 61.300 -0.070 0.000 0.985 322 I CB 2.690 40.645 38.000 -0.075 0.000 1.250 322 I HN 0.816 nan 8.210 nan 0.000 0.446 323 H N 0.000 119.091 119.070 0.034 0.000 2.539 323 H HA 0.000 4.558 4.556 0.003 0.000 0.296 323 H CA 0.000 56.068 56.048 0.033 0.000 1.023 323 H CB 0.000 29.791 29.762 0.048 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496