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 2bhm_1_E DATA FIRST_RESID 97 DATA SEQUENCE SYDTVMDKYW LSQYVIARET YDWYTLQKDY ETVGMLSSPS EGQSYASQFQ DATA SEQUENCE GDKALDKQYG SNVRTSVTIV SIVPNGKGIG TVRFAKTTKR TXXXXDGETT DATA SEQUENCE HWIATIGYQY VNPSLMSESA RLTNPLGFNV TSYRVDPEM 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 97 S HA 0.000 nan 4.470 nan 0.000 0.327 97 S C 0.000 174.673 174.600 0.122 0.000 1.055 97 S CA 0.000 58.258 58.200 0.097 0.000 1.107 97 S CB 0.000 63.255 63.200 0.092 0.000 0.593 98 Y N 1.833 122.149 120.300 0.027 0.000 2.352 98 Y HA 0.046 4.595 4.550 -0.002 0.000 0.292 98 Y C 1.405 177.331 175.900 0.043 0.000 1.136 98 Y CA 2.456 60.571 58.100 0.024 0.000 1.227 98 Y CB -0.228 38.238 38.460 0.010 0.000 0.991 98 Y HN 0.636 nan 8.280 nan 0.000 0.545 99 D N -0.973 119.354 120.400 -0.123 0.000 2.348 99 D HA -0.092 4.546 4.640 -0.003 0.000 0.216 99 D C 1.651 177.931 176.300 -0.033 0.000 0.970 99 D CA 1.397 55.304 54.000 -0.156 0.000 0.889 99 D CB -0.088 40.700 40.800 -0.020 0.000 0.912 99 D HN 0.397 nan 8.370 nan 0.000 0.524 100 T N -0.131 114.422 114.554 -0.002 0.000 3.039 100 T HA 0.026 4.375 4.350 -0.003 0.000 0.250 100 T C 2.280 176.996 174.700 0.027 0.000 1.052 100 T CA 0.024 62.155 62.100 0.052 0.000 1.125 100 T CB 0.320 69.227 68.868 0.065 0.000 0.908 100 T HN -0.041 nan 8.240 nan 0.000 0.473 101 V N 1.700 121.604 119.914 -0.016 0.000 2.358 101 V HA -0.145 3.974 4.120 -0.003 0.000 0.246 101 V C 2.474 178.543 176.094 -0.042 0.000 1.047 101 V CA 1.550 63.840 62.300 -0.018 0.000 1.035 101 V CB -0.543 31.280 31.823 -0.000 0.000 0.658 101 V HN 0.361 nan 8.190 nan 0.000 0.452 102 M N 0.689 120.216 119.600 -0.122 0.000 2.099 102 M HA -0.130 4.348 4.480 -0.003 0.000 0.262 102 M C 1.625 178.039 176.300 0.190 0.000 1.067 102 M CA 1.807 57.092 55.300 -0.025 0.000 1.124 102 M CB -0.816 31.686 32.600 -0.164 0.000 1.353 102 M HN 0.314 nan 8.290 nan 0.000 0.410 103 D N 0.092 120.610 120.400 0.197 0.000 2.092 103 D HA -0.182 4.457 4.640 -0.003 0.000 0.193 103 D C 1.924 178.231 176.300 0.012 0.000 0.994 103 D CA 1.551 55.675 54.000 0.207 0.000 0.828 103 D CB -0.278 40.676 40.800 0.257 0.000 0.963 103 D HN 0.404 nan 8.370 nan 0.000 0.450 104 K N -0.519 119.894 120.400 0.022 0.000 2.074 104 K HA -0.212 4.107 4.320 -0.003 0.000 0.209 104 K C 2.202 178.758 176.600 -0.075 0.000 1.048 104 K CA 1.043 57.322 56.287 -0.014 0.000 0.926 104 K CB -0.347 32.164 32.500 0.019 0.000 0.713 104 K HN 0.245 nan 8.250 nan 0.000 0.444 105 Y N 0.098 120.254 120.300 -0.240 0.000 2.145 105 Y HA -0.261 4.288 4.550 -0.001 0.000 0.286 105 Y C 1.739 177.290 175.900 -0.582 0.000 1.145 105 Y CA 1.500 59.350 58.100 -0.415 0.000 1.148 105 Y CB -0.427 37.707 38.460 -0.543 0.000 0.981 105 Y HN 0.094 nan 8.280 nan 0.000 0.507 106 W N 0.147 121.137 121.300 -0.517 0.000 2.409 106 W HA -0.105 4.554 4.660 -0.002 0.000 0.299 106 W C 2.297 178.324 176.519 -0.820 0.000 1.203 106 W CA 1.185 57.937 57.345 -0.989 0.000 1.298 106 W CB -0.617 27.790 29.460 -1.755 0.000 1.127 106 W HN 0.003 nan 8.180 nan 0.000 0.528 107 L N -0.260 120.725 121.223 -0.397 0.000 2.127 107 L HA -0.263 4.075 4.340 -0.003 0.000 0.211 107 L C 2.643 179.463 176.870 -0.084 0.000 1.089 107 L CA 1.468 56.228 54.840 -0.133 0.000 0.757 107 L CB -1.054 40.938 42.059 -0.111 0.000 0.899 107 L HN -0.004 nan 8.230 nan 0.000 0.434 108 S N -0.839 114.741 115.700 -0.199 0.000 2.338 108 S HA -0.194 4.275 4.470 -0.003 0.000 0.218 108 S C 2.048 176.503 174.600 -0.242 0.000 1.032 108 S CA 1.068 59.155 58.200 -0.189 0.000 0.999 108 S CB -0.060 63.013 63.200 -0.212 0.000 0.905 108 S HN 0.374 nan 8.310 nan 0.000 0.439 109 Q N -0.331 119.220 119.800 -0.414 0.000 2.112 109 Q HA -0.174 4.164 4.340 -0.003 0.000 0.206 109 Q C 1.892 177.778 176.000 -0.190 0.000 0.987 109 Q CA 1.861 57.438 55.803 -0.378 0.000 0.858 109 Q CB -0.760 27.628 28.738 -0.584 0.000 0.905 109 Q HN 0.782 nan 8.270 nan 0.000 0.420 110 Y N 1.052 121.224 120.300 -0.213 0.000 2.089 110 Y HA -0.241 4.307 4.550 -0.003 0.000 0.282 110 Y C 2.376 178.162 175.900 -0.190 0.000 1.139 110 Y CA 1.501 59.520 58.100 -0.134 0.000 1.123 110 Y CB -0.367 38.105 38.460 0.020 0.000 0.980 110 Y HN -0.145 nan 8.280 nan 0.000 0.493 111 V N 0.664 120.548 119.914 -0.051 0.000 2.332 111 V HA -0.362 3.756 4.120 -0.003 0.000 0.248 111 V C 2.417 178.312 176.094 -0.331 0.000 1.055 111 V CA 2.190 64.377 62.300 -0.188 0.000 1.038 111 V CB -0.763 30.945 31.823 -0.192 0.000 0.651 111 V HN 0.464 nan 8.190 nan 0.000 0.450 112 I N 0.408 120.821 120.570 -0.262 0.000 2.127 112 I HA -0.278 3.890 4.170 -0.003 0.000 0.241 112 I C 2.667 178.659 176.117 -0.208 0.000 1.075 112 I CA 1.740 62.912 61.300 -0.214 0.000 1.334 112 I CB -0.618 37.282 38.000 -0.166 0.000 1.040 112 I HN 0.317 nan 8.210 nan 0.000 0.405 113 A N 0.371 123.034 122.820 -0.262 0.000 1.969 113 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 113 A C 2.405 179.796 177.584 -0.322 0.000 1.169 113 A CA 1.634 53.510 52.037 -0.269 0.000 0.635 113 A CB -0.546 18.268 19.000 -0.310 0.000 0.810 113 A HN 0.369 nan 8.150 nan 0.000 0.445 114 R N -0.853 119.356 120.500 -0.486 0.000 2.127 114 R HA -0.007 4.331 4.340 -0.003 0.000 0.217 114 R C 1.195 177.452 176.300 -0.073 0.000 1.074 114 R CA 1.052 56.878 56.100 -0.456 0.000 0.991 114 R CB 0.067 29.823 30.300 -0.907 0.000 0.895 114 R HN 0.347 nan 8.270 nan 0.000 0.450 115 E N -0.156 119.978 120.200 -0.109 0.000 2.452 115 E HA 0.060 4.409 4.350 -0.003 0.000 0.197 115 E C -0.119 176.530 176.600 0.082 0.000 1.022 115 E CA 0.311 56.709 56.400 -0.004 0.000 0.890 115 E CB 0.771 30.390 29.700 -0.135 0.000 0.918 115 E HN 0.122 nan 8.360 nan 0.000 0.496 116 T N 1.133 115.727 114.554 0.067 0.000 2.869 116 T HA 0.154 4.502 4.350 -0.003 0.000 0.295 116 T C -0.741 174.103 174.700 0.239 0.000 0.987 116 T CA 0.019 62.190 62.100 0.118 0.000 1.109 116 T CB 0.477 69.368 68.868 0.038 0.000 0.932 116 T HN -0.005 nan 8.240 nan 0.000 0.518 117 Y N 3.230 123.623 120.300 0.155 0.000 2.426 117 Y HA 0.407 4.955 4.550 -0.002 0.000 0.325 117 Y C -0.982 175.040 175.900 0.202 0.000 0.989 117 Y CA -1.226 57.004 58.100 0.216 0.000 1.284 117 Y CB 0.775 39.394 38.460 0.265 0.000 1.104 117 Y HN 0.506 nan 8.280 nan 0.000 0.481 118 D N 5.899 126.065 120.400 -0.389 0.000 2.575 118 D HA 0.005 4.644 4.640 -0.003 0.000 0.250 118 D C 0.629 176.744 176.300 -0.309 0.000 1.279 118 D CA -0.412 53.454 54.000 -0.222 0.000 0.925 118 D CB 0.628 41.416 40.800 -0.021 0.000 1.261 118 D HN 0.859 nan 8.370 nan 0.000 0.567 119 W N 3.935 124.931 121.300 -0.507 0.000 2.274 119 W HA -0.303 4.355 4.660 -0.003 0.000 0.314 119 W C 0.056 176.245 176.519 -0.549 0.000 1.254 119 W CA 1.340 58.357 57.345 -0.548 0.000 1.265 119 W CB 0.085 29.176 29.460 -0.615 0.000 1.141 119 W HN 0.531 nan 8.180 nan 0.000 0.505 120 Y N -0.341 119.916 120.300 -0.072 0.000 2.471 120 Y HA 0.059 4.607 4.550 -0.002 0.000 0.286 120 Y C 1.861 177.668 175.900 -0.154 0.000 1.188 120 Y CA 1.125 59.148 58.100 -0.129 0.000 1.286 120 Y CB -0.338 38.123 38.460 0.002 0.000 1.072 120 Y HN -0.227 nan 8.280 nan 0.000 0.517 121 T N -1.576 112.912 114.554 -0.111 0.000 3.041 121 T HA 0.028 4.377 4.350 -0.003 0.000 0.276 121 T C 1.472 176.075 174.700 -0.162 0.000 0.948 121 T CA -0.101 61.941 62.100 -0.096 0.000 0.885 121 T CB -0.011 68.831 68.868 -0.043 0.000 1.175 121 T HN 0.100 nan 8.240 nan 0.000 0.529 122 L N 2.324 123.383 121.223 -0.272 0.000 1.990 122 L HA -0.134 4.205 4.340 -0.003 0.000 0.213 122 L C 2.496 179.221 176.870 -0.242 0.000 1.072 122 L CA 2.145 56.819 54.840 -0.278 0.000 0.755 122 L CB -0.633 41.176 42.059 -0.416 0.000 0.889 122 L HN 0.132 nan 8.230 nan 0.000 0.432 123 Q N -0.124 119.497 119.800 -0.297 0.000 2.030 123 Q HA -0.247 4.092 4.340 -0.003 0.000 0.204 123 Q C 2.254 178.199 176.000 -0.091 0.000 0.986 123 Q CA 2.215 57.885 55.803 -0.221 0.000 0.843 123 Q CB -0.203 28.395 28.738 -0.234 0.000 0.904 123 Q HN 0.508 nan 8.270 nan 0.000 0.420 124 K N -0.037 120.307 120.400 -0.094 0.000 2.009 124 K HA -0.165 4.153 4.320 -0.003 0.000 0.210 124 K C 1.831 178.399 176.600 -0.053 0.000 1.049 124 K CA 1.497 57.749 56.287 -0.058 0.000 0.929 124 K CB -0.214 32.252 32.500 -0.057 0.000 0.714 124 K HN 0.326 nan 8.250 nan 0.000 0.440 125 D N 0.131 120.492 120.400 -0.064 0.000 2.097 125 D HA -0.196 4.442 4.640 -0.003 0.000 0.195 125 D C 1.821 178.067 176.300 -0.091 0.000 0.989 125 D CA 1.129 55.078 54.000 -0.085 0.000 0.827 125 D CB -0.571 40.194 40.800 -0.058 0.000 0.966 125 D HN 0.180 nan 8.370 nan 0.000 0.456 126 Y N 1.717 121.923 120.300 -0.156 0.000 2.069 126 Y HA -0.294 4.254 4.550 -0.003 0.000 0.278 126 Y C 2.434 178.255 175.900 -0.131 0.000 1.175 126 Y CA 2.323 60.360 58.100 -0.105 0.000 1.134 126 Y CB -0.191 38.140 38.460 -0.214 0.000 0.965 126 Y HN -0.021 nan 8.280 nan 0.000 0.498 127 E N -1.108 119.118 120.200 0.043 0.000 2.085 127 E HA -0.205 4.144 4.350 -0.003 0.000 0.194 127 E C 2.046 178.586 176.600 -0.101 0.000 0.994 127 E CA 2.082 58.470 56.400 -0.020 0.000 0.801 127 E CB -0.173 29.535 29.700 0.013 0.000 0.743 127 E HN 0.515 nan 8.360 nan 0.000 0.453 128 T N 0.067 114.553 114.554 -0.112 0.000 2.708 128 T HA -0.137 4.211 4.350 -0.003 0.000 0.266 128 T C 1.910 176.499 174.700 -0.185 0.000 1.037 128 T CA 1.316 63.350 62.100 -0.110 0.000 1.146 128 T CB -0.234 68.570 68.868 -0.108 0.000 0.865 128 T HN 0.020 nan 8.240 nan 0.000 0.435 129 V N 1.495 121.180 119.914 -0.381 0.000 2.332 129 V HA -0.140 3.978 4.120 -0.003 0.000 0.248 129 V C 2.846 178.734 176.094 -0.343 0.000 1.055 129 V CA 1.997 63.955 62.300 -0.569 0.000 1.038 129 V CB -1.418 29.674 31.823 -1.219 0.000 0.651 129 V HN 0.606 nan 8.190 nan 0.000 0.450 130 G N 0.699 109.301 108.800 -0.329 0.000 2.433 130 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.216 130 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.216 130 G C 1.605 176.437 174.900 -0.113 0.000 1.186 130 G CA 1.305 46.275 45.100 -0.216 0.000 0.779 130 G HN 0.622 nan 8.290 nan 0.000 0.543 131 M N -0.614 118.937 119.600 -0.082 0.000 2.374 131 M HA 0.272 4.750 4.480 -0.003 0.000 0.264 131 M C 1.922 178.205 176.300 -0.028 0.000 1.067 131 M CA 1.429 56.703 55.300 -0.043 0.000 1.103 131 M CB -0.256 32.331 32.600 -0.020 0.000 1.402 131 M HN 0.112 nan 8.290 nan 0.000 0.444 132 L N 0.910 122.139 121.223 0.011 0.000 2.585 132 L HA 0.242 4.580 4.340 -0.003 0.000 0.226 132 L C 0.589 177.444 176.870 -0.024 0.000 1.113 132 L CA -0.414 54.468 54.840 0.070 0.000 0.876 132 L CB -0.013 42.230 42.059 0.308 0.000 1.072 132 L HN 0.409 nan 8.230 nan 0.000 0.468 133 S N -1.382 114.309 115.700 -0.015 0.000 2.638 133 S HA 0.561 5.029 4.470 -0.003 0.000 0.302 133 S C 0.048 174.595 174.600 -0.089 0.000 1.096 133 S CA -0.714 57.445 58.200 -0.067 0.000 0.953 133 S CB 1.883 65.109 63.200 0.044 0.000 1.107 133 S HN 0.149 nan 8.310 nan 0.000 0.503 134 S N 0.446 116.088 115.700 -0.098 0.000 2.617 134 S HA 0.330 4.798 4.470 -0.003 0.000 0.259 134 S C -1.920 172.652 174.600 -0.046 0.000 1.301 134 S CA -0.748 57.405 58.200 -0.077 0.000 0.984 134 S CB -0.541 62.612 63.200 -0.078 0.000 0.954 134 S HN 0.502 nan 8.310 nan 0.000 0.572 135 P HA -0.112 nan 4.420 nan 0.000 0.215 135 P C 2.017 179.315 177.300 -0.004 0.000 1.157 135 P CA 1.936 65.024 63.100 -0.020 0.000 0.868 135 P CB -0.262 31.428 31.700 -0.017 0.000 0.788 136 S N -0.556 115.143 115.700 -0.002 0.000 2.348 136 S HA -0.180 4.289 4.470 -0.003 0.000 0.221 136 S C 1.928 176.548 174.600 0.032 0.000 1.033 136 S CA 1.135 59.343 58.200 0.014 0.000 1.010 136 S CB -1.303 61.904 63.200 0.011 0.000 0.891 136 S HN 0.036 nan 8.310 nan 0.000 0.442 137 E N 1.684 121.902 120.200 0.030 0.000 2.110 137 E HA -0.014 4.334 4.350 -0.003 0.000 0.193 137 E C 2.306 178.945 176.600 0.066 0.000 0.988 137 E CA 1.090 57.527 56.400 0.062 0.000 0.804 137 E CB -1.121 28.613 29.700 0.057 0.000 0.745 137 E HN 0.671 nan 8.360 nan 0.000 0.458 138 G N 0.999 109.814 108.800 0.025 0.000 2.440 138 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.218 138 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.218 138 G C 1.655 176.599 174.900 0.074 0.000 1.154 138 G CA 1.026 46.133 45.100 0.011 0.000 0.767 138 G HN 0.229 nan 8.290 nan 0.000 0.552 139 Q N 1.420 121.256 119.800 0.059 0.000 2.046 139 Q HA -0.087 4.252 4.340 -0.003 0.000 0.200 139 Q C 2.804 178.854 176.000 0.084 0.000 0.975 139 Q CA 1.980 57.823 55.803 0.067 0.000 0.836 139 Q CB -0.532 28.233 28.738 0.045 0.000 0.896 139 Q HN 0.520 nan 8.270 nan 0.000 0.428 140 S N -0.905 114.850 115.700 0.091 0.000 2.440 140 S HA -0.195 4.274 4.470 -0.003 0.000 0.238 140 S C 1.852 176.525 174.600 0.121 0.000 1.010 140 S CA 1.116 59.373 58.200 0.094 0.000 0.972 140 S CB -0.640 62.623 63.200 0.106 0.000 0.774 140 S HN 0.576 nan 8.310 nan 0.000 0.501 141 Y N 2.206 122.522 120.300 0.027 0.000 2.177 141 Y HA 0.394 4.943 4.550 -0.002 0.000 0.291 141 Y C 2.587 178.575 175.900 0.147 0.000 1.117 141 Y CA 0.659 58.782 58.100 0.039 0.000 1.114 141 Y CB -0.990 37.432 38.460 -0.062 0.000 1.017 141 Y HN 0.239 nan 8.280 nan 0.000 0.505 142 A N 0.359 123.202 122.820 0.039 0.000 2.024 142 A HA -0.199 4.120 4.320 -0.003 0.000 0.220 142 A C 2.363 180.028 177.584 0.136 0.000 1.164 142 A CA 2.073 54.184 52.037 0.123 0.000 0.643 142 A CB -1.414 17.691 19.000 0.176 0.000 0.806 142 A HN 0.682 nan 8.150 nan 0.000 0.451 143 S N 0.996 116.725 115.700 0.047 0.000 2.380 143 S HA -0.369 4.100 4.470 -0.003 0.000 0.229 143 S C 1.981 176.549 174.600 -0.053 0.000 1.043 143 S CA 1.643 59.850 58.200 0.012 0.000 1.038 143 S CB -0.935 62.265 63.200 0.000 0.000 0.872 143 S HN 0.869 nan 8.310 nan 0.000 0.456 144 Q N -0.060 119.647 119.800 -0.154 0.000 2.364 144 Q HA 0.012 4.350 4.340 -0.003 0.000 0.207 144 Q C 1.102 176.804 176.000 -0.495 0.000 0.970 144 Q CA 1.047 56.637 55.803 -0.354 0.000 0.888 144 Q CB -0.572 27.861 28.738 -0.508 0.000 0.951 144 Q HN 0.682 nan 8.270 nan 0.000 0.469 145 F N 1.053 120.918 119.950 -0.141 0.000 2.695 145 F HA 0.267 4.793 4.527 -0.002 0.000 0.303 145 F C 0.473 176.225 175.800 -0.080 0.000 1.091 145 F CA -0.349 57.585 58.000 -0.110 0.000 1.300 145 F CB 0.597 39.540 39.000 -0.094 0.000 1.071 145 F HN -0.016 nan 8.300 nan 0.000 0.578 146 Q N 0.521 120.366 119.800 0.074 0.000 2.256 146 Q HA 0.597 4.936 4.340 -0.003 0.000 0.257 146 Q C 0.282 176.278 176.000 -0.007 0.000 0.936 146 Q CA -0.315 55.513 55.803 0.042 0.000 0.903 146 Q CB 1.929 30.698 28.738 0.052 0.000 1.263 146 Q HN 0.260 nan 8.270 nan 0.000 0.440 147 G N 1.826 110.622 108.800 -0.008 0.000 2.479 147 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.686 147 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.686 147 G C -0.587 174.295 174.900 -0.031 0.000 1.295 147 G CA -0.714 44.372 45.100 -0.023 0.000 0.922 147 G HN 0.627 nan 8.290 nan 0.000 0.582 148 D N 0.240 120.622 120.400 -0.031 0.000 2.310 148 D HA 0.146 4.785 4.640 -0.003 0.000 0.212 148 D C 2.324 178.592 176.300 -0.053 0.000 0.965 148 D CA 1.946 55.926 54.000 -0.033 0.000 0.879 148 D CB -0.039 40.746 40.800 -0.025 0.000 0.921 148 D HN 0.952 nan 8.370 nan 0.000 0.510 149 K N 0.480 120.836 120.400 -0.073 0.000 2.410 149 K HA 0.549 4.868 4.320 -0.003 0.000 0.200 149 K C 0.792 177.287 176.600 -0.175 0.000 1.023 149 K CA 0.299 56.519 56.287 -0.111 0.000 1.149 149 K CB -0.454 31.985 32.500 -0.102 0.000 0.859 149 K HN 0.216 nan 8.250 nan 0.000 0.514 150 A N 1.163 123.895 122.820 -0.146 0.000 2.561 150 A HA 0.338 4.657 4.320 -0.003 0.000 0.251 150 A C 1.593 179.001 177.584 -0.293 0.000 1.062 150 A CA -0.219 51.706 52.037 -0.186 0.000 0.761 150 A CB -0.375 18.596 19.000 -0.050 0.000 0.986 150 A HN 0.497 nan 8.150 nan 0.000 0.510 151 L N 1.805 122.704 121.223 -0.539 0.000 2.010 151 L HA -0.307 4.032 4.340 -0.003 0.000 0.219 151 L C 2.525 179.104 176.870 -0.484 0.000 1.077 151 L CA 2.187 56.522 54.840 -0.842 0.000 0.773 151 L CB -0.823 40.587 42.059 -1.081 0.000 0.892 151 L HN 0.961 nan 8.230 nan 0.000 0.436 152 D N 0.219 120.636 120.400 0.029 0.000 2.190 152 D HA -0.241 4.398 4.640 -0.003 0.000 0.200 152 D C 1.805 178.283 176.300 0.296 0.000 0.992 152 D CA 1.558 55.850 54.000 0.487 0.000 0.854 152 D CB -0.294 40.863 40.800 0.594 0.000 0.936 152 D HN 0.410 nan 8.370 nan 0.000 0.462 153 K N 0.287 120.741 120.400 0.089 0.000 1.984 153 K HA -0.104 4.214 4.320 -0.003 0.000 0.209 153 K C 2.601 179.185 176.600 -0.027 0.000 1.046 153 K CA 1.049 57.355 56.287 0.031 0.000 0.934 153 K CB -0.167 32.328 32.500 -0.009 0.000 0.717 153 K HN 0.193 nan 8.250 nan 0.000 0.438 154 Q N 0.041 119.772 119.800 -0.115 0.000 1.956 154 Q HA -0.205 4.133 4.340 -0.003 0.000 0.208 154 Q C 2.168 178.231 176.000 0.106 0.000 0.998 154 Q CA 2.084 57.839 55.803 -0.081 0.000 0.855 154 Q CB -0.315 28.261 28.738 -0.271 0.000 0.928 154 Q HN 0.457 nan 8.270 nan 0.000 0.418 155 Y N -0.323 119.928 120.300 -0.080 0.000 2.109 155 Y HA -0.133 4.415 4.550 -0.003 0.000 0.285 155 Y C 1.837 177.739 175.900 0.003 0.000 1.131 155 Y CA 0.080 58.158 58.100 -0.037 0.000 1.121 155 Y CB -0.355 38.034 38.460 -0.119 0.000 0.987 155 Y HN 0.453 nan 8.280 nan 0.000 0.495 156 G N 0.465 109.389 108.800 0.206 0.000 2.527 156 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.268 156 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.268 156 G C 0.676 175.426 174.900 -0.250 0.000 1.175 156 G CA 0.303 45.225 45.100 -0.297 0.000 0.962 156 G HN 0.338 nan 8.290 nan 0.000 0.560 157 S N 1.215 116.614 115.700 -0.503 0.000 2.575 157 S HA 0.116 4.585 4.470 -0.003 0.000 0.215 157 S C 1.614 176.218 174.600 0.007 0.000 0.966 157 S CA 0.764 58.823 58.200 -0.235 0.000 0.911 157 S CB 0.143 63.170 63.200 -0.288 0.000 0.780 157 S HN 0.559 nan 8.310 nan 0.000 0.514 158 N N 1.472 120.177 118.700 0.008 0.000 2.354 158 N HA 0.064 4.802 4.740 -0.003 0.000 0.179 158 N C 0.214 175.759 175.510 0.059 0.000 1.021 158 N CA 0.549 53.617 53.050 0.030 0.000 0.887 158 N CB 0.107 38.593 38.487 -0.000 0.000 0.974 158 N HN 0.251 nan 8.380 nan 0.000 0.437 159 V N 0.910 120.906 119.914 0.137 0.000 2.555 159 V HA 0.419 4.537 4.120 -0.003 0.000 0.302 159 V C 0.002 176.269 176.094 0.288 0.000 1.038 159 V CA -0.912 61.447 62.300 0.097 0.000 0.887 159 V CB 2.609 34.300 31.823 -0.220 0.000 0.991 159 V HN 0.046 nan 8.190 nan 0.000 0.434 160 R N 1.953 122.568 120.500 0.192 0.000 2.628 160 R HA 0.700 5.038 4.340 -0.003 0.000 0.288 160 R C -1.330 175.082 176.300 0.187 0.000 0.980 160 R CA -0.291 55.941 56.100 0.220 0.000 0.891 160 R CB 2.091 32.481 30.300 0.150 0.000 1.188 160 R HN 0.757 nan 8.270 nan 0.000 0.450 161 T N 2.831 117.522 114.554 0.229 0.000 2.892 161 T HA 0.250 4.599 4.350 -0.003 0.000 0.311 161 T C -0.617 174.176 174.700 0.156 0.000 1.033 161 T CA -0.676 61.536 62.100 0.187 0.000 0.991 161 T CB 1.243 70.246 68.868 0.225 0.000 0.981 161 T HN 0.672 nan 8.240 nan 0.000 0.457 162 S N 2.134 117.907 115.700 0.122 0.000 2.654 162 S HA 0.820 5.288 4.470 -0.003 0.000 0.283 162 S C -0.152 174.513 174.600 0.109 0.000 1.180 162 S CA -0.752 57.506 58.200 0.097 0.000 1.021 162 S CB 1.243 64.489 63.200 0.077 0.000 1.018 162 S HN 0.403 nan 8.310 nan 0.000 0.532 163 V N 1.336 121.300 119.914 0.082 0.000 2.555 163 V HA 0.613 4.731 4.120 -0.003 0.000 0.302 163 V C -0.352 175.798 176.094 0.093 0.000 1.038 163 V CA -0.538 61.822 62.300 0.102 0.000 0.887 163 V CB 2.001 33.823 31.823 -0.000 0.000 0.991 163 V HN 1.074 nan 8.190 nan 0.000 0.434 164 T N 5.571 120.217 114.554 0.154 0.000 2.864 164 T HA 0.480 4.828 4.350 -0.003 0.000 0.299 164 T C -0.357 174.453 174.700 0.184 0.000 1.011 164 T CA -0.308 61.870 62.100 0.130 0.000 0.975 164 T CB 0.629 69.566 68.868 0.115 0.000 0.962 164 T HN 0.296 nan 8.240 nan 0.000 0.448 165 I N 4.232 124.882 120.570 0.133 0.000 2.471 165 I HA 0.100 4.268 4.170 -0.003 0.000 0.286 165 I C 1.400 177.607 176.117 0.149 0.000 1.079 165 I CA 0.173 61.567 61.300 0.157 0.000 1.398 165 I CB 0.853 38.901 38.000 0.078 0.000 1.403 165 I HN 0.421 nan 8.210 nan 0.000 0.530 166 V N 4.835 124.860 119.914 0.185 0.000 2.436 166 V HA 0.042 4.160 4.120 -0.003 0.000 0.240 166 V C 0.822 176.984 176.094 0.113 0.000 1.040 166 V CA 1.116 63.503 62.300 0.146 0.000 1.052 166 V CB 0.084 32.006 31.823 0.165 0.000 0.707 166 V HN 0.915 nan 8.190 nan 0.000 0.469 167 S N -0.975 114.799 115.700 0.124 0.000 2.565 167 S HA 0.734 5.203 4.470 -0.003 0.000 0.269 167 S C -1.328 173.337 174.600 0.109 0.000 1.153 167 S CA -0.673 57.586 58.200 0.098 0.000 0.835 167 S CB 2.258 65.507 63.200 0.081 0.000 1.122 167 S HN 0.111 nan 8.310 nan 0.000 0.462 168 I N 1.600 122.223 120.570 0.088 0.000 2.500 168 I HA 0.398 4.566 4.170 -0.003 0.000 0.286 168 I C -1.285 174.883 176.117 0.084 0.000 1.063 168 I CA -0.921 60.433 61.300 0.090 0.000 1.062 168 I CB 2.337 40.376 38.000 0.066 0.000 1.223 168 I HN 0.539 nan 8.210 nan 0.000 0.435 169 V N 7.498 127.470 119.914 0.096 0.000 2.239 169 V HA 0.307 4.425 4.120 -0.003 0.000 0.267 169 V C -2.227 173.938 176.094 0.119 0.000 1.056 169 V CA -1.559 60.797 62.300 0.094 0.000 0.830 169 V CB 0.597 32.469 31.823 0.082 0.000 1.090 169 V HN 0.525 nan 8.190 nan 0.000 0.459 170 P HA 0.183 nan 4.420 nan 0.000 0.272 170 P C 0.534 177.929 177.300 0.159 0.000 1.230 170 P CA -0.104 63.114 63.100 0.197 0.000 0.788 170 P CB 0.893 32.721 31.700 0.213 0.000 0.949 171 N N 0.941 119.739 118.700 0.162 0.000 2.607 171 N HA 0.087 4.825 4.740 -0.003 0.000 0.207 171 N C 0.922 176.481 175.510 0.082 0.000 1.040 171 N CA 1.154 54.264 53.050 0.100 0.000 0.947 171 N CB -0.268 38.263 38.487 0.073 0.000 1.293 171 N HN 0.538 nan 8.380 nan 0.000 0.446 172 G N -0.045 108.798 108.800 0.071 0.000 2.174 172 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.140 172 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.140 172 G C 0.039 174.942 174.900 0.005 0.000 1.031 172 G CA 0.101 45.232 45.100 0.051 0.000 0.728 172 G HN 0.401 nan 8.290 nan 0.000 0.496 173 K N -0.513 119.866 120.400 -0.035 0.000 2.609 173 K HA 0.498 4.817 4.320 -0.003 0.000 0.195 173 K C 1.449 177.960 176.600 -0.148 0.000 1.144 173 K CA 0.515 56.762 56.287 -0.065 0.000 1.084 173 K CB 1.320 33.798 32.500 -0.037 0.000 0.877 173 K HN 1.146 nan 8.250 nan 0.000 0.540 174 G N 0.997 109.631 108.800 -0.276 0.000 2.195 174 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.224 174 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.224 174 G C 0.040 174.627 174.900 -0.523 0.000 0.990 174 G CA -0.335 44.428 45.100 -0.561 0.000 0.639 174 G HN 0.177 nan 8.290 nan 0.000 0.514 175 I N 1.236 121.700 120.570 -0.178 0.000 2.437 175 I HA 0.646 4.814 4.170 -0.003 0.000 0.298 175 I C 0.738 176.989 176.117 0.224 0.000 0.984 175 I CA -0.341 60.974 61.300 0.025 0.000 1.214 175 I CB 1.859 39.874 38.000 0.026 0.000 1.365 175 I HN 0.200 nan 8.210 nan 0.000 0.469 176 G N 2.743 111.737 108.800 0.324 0.000 2.682 176 G HA2 0.610 4.569 3.960 -0.003 0.000 0.300 176 G HA3 0.610 4.569 3.960 -0.003 0.000 0.300 176 G C -1.228 173.789 174.900 0.195 0.000 1.391 176 G CA -0.327 44.962 45.100 0.316 0.000 0.990 176 G HN 0.439 nan 8.290 nan 0.000 0.501 177 T N 0.801 115.448 114.554 0.155 0.000 2.786 177 T HA 0.550 4.898 4.350 -0.003 0.000 0.283 177 T C -0.463 174.324 174.700 0.145 0.000 0.992 177 T CA -0.381 61.800 62.100 0.134 0.000 0.954 177 T CB 1.696 70.628 68.868 0.107 0.000 0.934 177 T HN 0.380 nan 8.240 nan 0.000 0.440 178 V N 4.651 124.674 119.914 0.181 0.000 2.444 178 V HA 0.461 4.579 4.120 -0.003 0.000 0.294 178 V C 0.061 176.348 176.094 0.321 0.000 1.022 178 V CA -0.972 61.465 62.300 0.228 0.000 0.850 178 V CB 1.532 33.496 31.823 0.235 0.000 0.992 178 V HN 0.731 nan 8.190 nan 0.000 0.426 179 R N 5.071 125.731 120.500 0.267 0.000 2.265 179 R HA 0.723 5.061 4.340 -0.003 0.000 0.319 179 R C -0.903 175.609 176.300 0.354 0.000 1.006 179 R CA -0.204 56.040 56.100 0.241 0.000 0.880 179 R CB 1.403 31.789 30.300 0.144 0.000 1.077 179 R HN 0.726 nan 8.270 nan 0.000 0.454 180 F N -0.611 119.455 119.950 0.193 0.000 2.685 180 F HA 0.826 5.352 4.527 -0.003 0.000 0.315 180 F C -1.513 174.402 175.800 0.191 0.000 1.126 180 F CA -1.432 56.675 58.000 0.179 0.000 0.950 180 F CB 1.316 40.407 39.000 0.152 0.000 1.360 180 F HN 0.450 nan 8.300 nan 0.000 0.469 181 A N 1.615 124.590 122.820 0.258 0.000 2.355 181 A HA 0.742 5.061 4.320 -0.003 0.000 0.324 181 A C -1.255 176.482 177.584 0.256 0.000 1.117 181 A CA -0.959 51.059 52.037 -0.031 0.000 0.785 181 A CB 1.544 20.392 19.000 -0.253 0.000 1.254 181 A HN 0.785 nan 8.150 nan 0.000 0.453 182 K N 1.311 121.852 120.400 0.235 0.000 2.425 182 K HA 0.480 4.798 4.320 -0.003 0.000 0.259 182 K C -1.171 175.533 176.600 0.173 0.000 0.978 182 K CA -0.161 56.302 56.287 0.294 0.000 0.883 182 K CB 1.438 34.180 32.500 0.402 0.000 1.110 182 K HN 0.694 nan 8.250 nan 0.000 0.436 183 T N 2.496 117.129 114.554 0.132 0.000 2.756 183 T HA 0.251 4.599 4.350 -0.003 0.000 0.290 183 T C -0.539 174.218 174.700 0.095 0.000 0.985 183 T CA -0.396 61.759 62.100 0.092 0.000 0.955 183 T CB 1.226 70.137 68.868 0.071 0.000 0.930 183 T HN 0.364 nan 8.240 nan 0.000 0.451 184 T N 5.278 119.880 114.554 0.079 0.000 2.786 184 T HA 0.506 4.854 4.350 -0.003 0.000 0.283 184 T C -0.060 174.660 174.700 0.032 0.000 0.992 184 T CA -0.854 61.281 62.100 0.059 0.000 0.954 184 T CB 1.202 70.094 68.868 0.041 0.000 0.934 184 T HN 0.406 nan 8.240 nan 0.000 0.440 185 K N 1.929 122.348 120.400 0.032 0.000 2.349 185 K HA 0.681 4.999 4.320 -0.003 0.000 0.243 185 K C -0.311 176.293 176.600 0.007 0.000 1.058 185 K CA -1.161 55.138 56.287 0.020 0.000 0.871 185 K CB 2.181 34.700 32.500 0.033 0.000 1.337 185 K HN 0.309 nan 8.250 nan 0.000 0.469 186 R N 0.268 120.770 120.500 0.003 0.000 2.832 186 R HA 0.371 4.709 4.340 -0.003 0.000 0.271 186 R C -0.271 176.041 176.300 0.020 0.000 0.996 186 R CA -0.673 55.426 56.100 -0.001 0.000 0.977 186 R CB 1.892 32.180 30.300 -0.019 0.000 1.168 186 R HN 0.596 nan 8.270 nan 0.000 0.482 193 G N -0.418 108.395 108.800 0.022 0.000 2.793 193 G HA2 0.508 4.467 3.960 -0.003 0.000 0.248 193 G HA3 0.508 4.467 3.960 -0.003 0.000 0.248 193 G C -1.591 173.324 174.900 0.024 0.000 1.198 193 G CA -0.571 44.542 45.100 0.021 0.000 0.865 193 G HN 0.295 nan 8.290 nan 0.000 0.534 194 E N 0.360 120.576 120.200 0.028 0.000 2.174 194 E HA 0.536 4.885 4.350 -0.003 0.000 0.282 194 E C -0.988 175.639 176.600 0.045 0.000 0.992 194 E CA -0.272 56.148 56.400 0.034 0.000 0.803 194 E CB 1.752 31.474 29.700 0.037 0.000 1.090 194 E HN 0.176 nan 8.360 nan 0.000 0.396 195 T N 2.521 117.094 114.554 0.030 0.000 2.807 195 T HA 0.389 4.738 4.350 -0.003 0.000 0.279 195 T C -0.422 174.257 174.700 -0.034 0.000 0.993 195 T CA -0.617 61.486 62.100 0.004 0.000 0.970 195 T CB 1.399 70.257 68.868 -0.017 0.000 0.950 195 T HN 0.336 nan 8.240 nan 0.000 0.441 196 T N 2.649 117.185 114.554 -0.030 0.000 2.885 196 T HA 0.487 4.835 4.350 -0.003 0.000 0.285 196 T C -0.862 173.569 174.700 -0.448 0.000 1.019 196 T CA -0.756 61.256 62.100 -0.147 0.000 1.010 196 T CB 0.907 69.841 68.868 0.110 0.000 1.022 196 T HN 0.527 nan 8.240 nan 0.000 0.466 197 H N 0.184 118.898 119.070 -0.594 0.000 2.476 197 H HA 0.554 5.109 4.556 -0.003 0.000 0.328 197 H C -1.092 173.699 175.328 -0.894 0.000 1.073 197 H CA -0.290 55.438 56.048 -0.533 0.000 1.229 197 H CB 0.886 30.470 29.762 -0.297 0.000 1.432 197 H HN 0.560 nan 8.280 nan 0.000 0.477 198 W N 2.924 123.953 121.300 -0.452 0.000 2.975 198 W HA 0.645 5.303 4.660 -0.003 0.000 0.342 198 W C -0.961 175.269 176.519 -0.482 0.000 1.168 198 W CA -0.737 56.282 57.345 -0.543 0.000 1.141 198 W CB 1.244 30.221 29.460 -0.806 0.000 1.445 198 W HN 0.275 nan 8.180 nan 0.000 0.560 199 I N 2.459 123.051 120.570 0.036 0.000 2.447 199 I HA 0.598 4.767 4.170 -0.003 0.000 0.287 199 I C -0.382 175.828 176.117 0.155 0.000 1.023 199 I CA -1.146 60.212 61.300 0.097 0.000 1.083 199 I CB 1.459 39.497 38.000 0.063 0.000 1.245 199 I HN 0.516 nan 8.210 nan 0.000 0.434 200 A N 4.054 127.009 122.820 0.225 0.000 2.288 200 A HA 0.739 5.057 4.320 -0.003 0.000 0.320 200 A C -0.215 177.403 177.584 0.056 0.000 1.217 200 A CA -0.452 51.642 52.037 0.096 0.000 0.840 200 A CB 0.755 19.826 19.000 0.118 0.000 1.179 200 A HN 0.637 nan 8.150 nan 0.000 0.504 201 T N 3.641 118.188 114.554 -0.012 0.000 2.753 201 T HA 0.501 4.850 4.350 -0.003 0.000 0.297 201 T C -0.174 174.552 174.700 0.044 0.000 0.981 201 T CA 0.237 62.359 62.100 0.036 0.000 0.956 201 T CB -0.185 68.700 68.868 0.029 0.000 0.936 201 T HN 0.440 nan 8.240 nan 0.000 0.463 202 I N 2.532 123.178 120.570 0.126 0.000 2.378 202 I HA 0.492 4.660 4.170 -0.003 0.000 0.291 202 I C 0.843 177.079 176.117 0.199 0.000 0.992 202 I CA -0.920 60.492 61.300 0.186 0.000 1.154 202 I CB 1.681 39.825 38.000 0.239 0.000 1.315 202 I HN 0.659 nan 8.210 nan 0.000 0.448 203 G N 6.174 115.038 108.800 0.107 0.000 2.319 203 G HA2 0.543 4.501 3.960 -0.003 0.000 0.308 203 G HA3 0.543 4.501 3.960 -0.003 0.000 0.308 203 G C -1.129 173.758 174.900 -0.022 0.000 1.117 203 G CA -0.172 44.936 45.100 0.014 0.000 0.903 203 G HN 0.645 nan 8.290 nan 0.000 0.436 204 Y N -0.061 120.113 120.300 -0.211 0.000 2.644 204 Y HA 0.800 5.348 4.550 -0.002 0.000 0.338 204 Y C -0.388 175.290 175.900 -0.370 0.000 1.119 204 Y CA -1.395 56.452 58.100 -0.420 0.000 1.060 204 Y CB 1.454 39.582 38.460 -0.553 0.000 1.294 204 Y HN 0.698 nan 8.280 nan 0.000 0.472 205 Q N 0.205 119.738 119.800 -0.445 0.000 2.707 205 Q HA 0.509 4.847 4.340 -0.003 0.000 0.307 205 Q C -2.380 173.354 176.000 -0.443 0.000 0.934 205 Q CA -1.160 54.433 55.803 -0.350 0.000 0.753 205 Q CB 2.459 31.054 28.738 -0.237 0.000 1.478 205 Q HN 0.812 nan 8.270 nan 0.000 0.458 206 Y N 0.173 120.425 120.300 -0.080 0.000 2.376 206 Y HA 0.452 5.000 4.550 -0.003 0.000 0.326 206 Y C -0.614 175.242 175.900 -0.074 0.000 0.970 206 Y CA -0.835 57.230 58.100 -0.058 0.000 1.248 206 Y CB 2.184 40.649 38.460 0.008 0.000 1.117 206 Y HN 0.365 nan 8.280 nan 0.000 0.476 207 V N 3.383 123.301 119.914 0.007 0.000 2.498 207 V HA 0.039 4.157 4.120 -0.003 0.000 0.279 207 V C 0.434 176.536 176.094 0.013 0.000 1.048 207 V CA -1.043 61.249 62.300 -0.014 0.000 0.967 207 V CB 0.811 32.597 31.823 -0.061 0.000 0.988 207 V HN 0.716 nan 8.190 nan 0.000 0.473 208 N N 6.895 125.602 118.700 0.010 0.000 2.068 208 N HA -0.081 4.657 4.740 -0.003 0.000 0.290 208 N C -1.583 173.931 175.510 0.007 0.000 1.372 208 N CA -0.685 52.372 53.050 0.011 0.000 0.863 208 N CB 0.864 39.353 38.487 0.002 0.000 1.174 208 N HN 0.364 nan 8.380 nan 0.000 0.494 209 P HA -0.105 nan 4.420 nan 0.000 0.220 209 P C 1.163 178.468 177.300 0.008 0.000 1.148 209 P CA 1.103 64.210 63.100 0.011 0.000 0.803 209 P CB 0.027 31.739 31.700 0.020 0.000 0.782 210 S N -0.781 114.924 115.700 0.008 0.000 2.469 210 S HA -0.081 4.388 4.470 -0.003 0.000 0.238 210 S C 1.595 176.196 174.600 0.002 0.000 0.998 210 S CA 0.878 59.081 58.200 0.006 0.000 0.957 210 S CB -1.438 61.765 63.200 0.005 0.000 0.764 210 S HN 0.135 nan 8.310 nan 0.000 0.514 211 L N 1.087 122.309 121.223 -0.001 0.000 2.612 211 L HA 0.341 4.680 4.340 -0.003 0.000 0.230 211 L C 0.780 177.647 176.870 -0.005 0.000 1.140 211 L CA -0.165 54.672 54.840 -0.004 0.000 0.896 211 L CB -0.481 41.573 42.059 -0.008 0.000 1.065 211 L HN 0.516 nan 8.230 nan 0.000 0.447 212 M N -2.336 117.262 119.600 -0.003 0.000 2.821 212 M HA 0.521 4.999 4.480 -0.003 0.000 0.304 212 M C 0.296 176.597 176.300 0.002 0.000 1.233 212 M CA -0.737 54.561 55.300 -0.003 0.000 0.851 212 M CB 1.450 34.047 32.600 -0.005 0.000 1.723 212 M HN -0.090 nan 8.290 nan 0.000 0.493 213 S N -0.410 115.291 115.700 0.002 0.000 2.614 213 S HA 0.114 4.582 4.470 -0.003 0.000 0.265 213 S C 0.714 175.320 174.600 0.010 0.000 1.303 213 S CA -0.029 58.175 58.200 0.005 0.000 1.000 213 S CB 0.618 63.821 63.200 0.005 0.000 0.935 213 S HN 0.902 nan 8.310 nan 0.000 0.551 214 E N 0.430 120.637 120.200 0.012 0.000 2.274 214 E HA -0.116 4.233 4.350 -0.003 0.000 0.194 214 E C 1.706 178.319 176.600 0.020 0.000 0.996 214 E CA 1.089 57.499 56.400 0.017 0.000 0.840 214 E CB -0.333 29.376 29.700 0.016 0.000 0.772 214 E HN 0.722 nan 8.360 nan 0.000 0.491 215 S N 0.753 116.463 115.700 0.017 0.000 2.436 215 S HA 0.113 4.582 4.470 -0.003 0.000 0.228 215 S C 2.190 176.803 174.600 0.021 0.000 1.014 215 S CA 0.435 58.647 58.200 0.019 0.000 0.950 215 S CB 0.120 63.328 63.200 0.014 0.000 0.784 215 S HN 0.385 nan 8.310 nan 0.000 0.504 216 A N 2.133 124.963 122.820 0.016 0.000 1.968 216 A HA 0.144 4.463 4.320 -0.003 0.000 0.217 216 A C 2.329 179.926 177.584 0.022 0.000 1.169 216 A CA 0.781 52.826 52.037 0.014 0.000 0.638 216 A CB -0.489 18.514 19.000 0.004 0.000 0.812 216 A HN 0.543 nan 8.150 nan 0.000 0.446 217 R N -0.514 120.002 120.500 0.026 0.000 2.280 217 R HA 0.136 4.474 4.340 -0.003 0.000 0.207 217 R C 1.169 177.507 176.300 0.064 0.000 1.043 217 R CA 0.404 56.526 56.100 0.037 0.000 1.006 217 R CB -0.290 30.030 30.300 0.034 0.000 0.885 217 R HN 0.480 nan 8.270 nan 0.000 0.467 218 L N 0.189 121.449 121.223 0.060 0.000 2.610 218 L HA -0.020 4.319 4.340 -0.003 0.000 0.232 218 L C 1.357 178.289 176.870 0.103 0.000 1.149 218 L CA 0.966 55.850 54.840 0.075 0.000 0.872 218 L CB 0.031 42.122 42.059 0.053 0.000 0.992 218 L HN 0.258 nan 8.230 nan 0.000 0.447 219 T N -6.224 108.393 114.554 0.106 0.000 3.041 219 T HA 0.141 4.489 4.350 -0.003 0.000 0.276 219 T C 0.524 175.329 174.700 0.175 0.000 0.948 219 T CA -0.269 61.917 62.100 0.143 0.000 0.885 219 T CB 0.158 69.081 68.868 0.091 0.000 1.175 219 T HN 0.058 nan 8.240 nan 0.000 0.529 220 N N 1.285 120.041 118.700 0.092 0.000 2.679 220 N HA 0.345 5.083 4.740 -0.003 0.000 0.240 220 N C -2.737 172.736 175.510 -0.061 0.000 1.537 220 N CA -1.497 51.517 53.050 -0.059 0.000 0.793 220 N CB 1.263 39.704 38.487 -0.077 0.000 1.391 220 N HN -0.093 nan 8.380 nan 0.000 0.524 221 P HA -0.121 nan 4.420 nan 0.000 0.215 221 P C 1.133 178.448 177.300 0.026 0.000 1.163 221 P CA 1.289 64.430 63.100 0.067 0.000 0.894 221 P CB 0.320 32.127 31.700 0.178 0.000 0.791 222 L N -2.975 118.241 121.223 -0.011 0.000 2.554 222 L HA 0.209 4.548 4.340 -0.003 0.000 0.226 222 L C 1.366 178.297 176.870 0.102 0.000 1.137 222 L CA 0.658 55.528 54.840 0.049 0.000 0.863 222 L CB -1.093 41.020 42.059 0.088 0.000 0.985 222 L HN 0.169 nan 8.230 nan 0.000 0.451 223 G N 0.395 109.178 108.800 -0.029 0.000 2.149 223 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.235 223 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.235 223 G C 0.133 174.974 174.900 -0.098 0.000 1.018 223 G CA -0.395 44.683 45.100 -0.037 0.000 0.728 223 G HN 0.202 nan 8.290 nan 0.000 0.508 224 F N 1.580 121.283 119.950 -0.411 0.000 2.623 224 F HA 0.347 4.873 4.527 -0.002 0.000 0.383 224 F C 0.615 176.184 175.800 -0.386 0.000 1.077 224 F CA 0.593 58.235 58.000 -0.597 0.000 1.268 224 F CB 0.452 38.943 39.000 -0.849 0.000 1.053 224 F HN 0.260 nan 8.300 nan 0.000 0.571 225 N N 5.325 123.413 118.700 -1.019 0.000 2.519 225 N HA 0.299 5.038 4.740 -0.003 0.000 0.291 225 N C -1.998 173.038 175.510 -0.790 0.000 1.107 225 N CA -0.590 52.040 53.050 -0.699 0.000 0.904 225 N CB 1.603 39.859 38.487 -0.384 0.000 1.500 225 N HN 0.359 nan 8.380 nan 0.000 0.510 226 V N 3.073 122.570 119.914 -0.695 0.000 2.432 226 V HA 0.207 4.325 4.120 -0.003 0.000 0.271 226 V C 1.118 177.041 176.094 -0.285 0.000 1.046 226 V CA 0.031 61.986 62.300 -0.576 0.000 0.945 226 V CB 1.187 32.476 31.823 -0.890 0.000 0.992 226 V HN 0.763 nan 8.190 nan 0.000 0.471 227 T N 1.548 115.984 114.554 -0.197 0.000 3.039 227 T HA 0.094 4.443 4.350 -0.003 0.000 0.250 227 T C 0.605 175.286 174.700 -0.032 0.000 1.052 227 T CA 0.550 62.585 62.100 -0.109 0.000 1.125 227 T CB 0.261 69.061 68.868 -0.113 0.000 0.908 227 T HN 0.726 nan 8.240 nan 0.000 0.473 228 S N 0.418 116.121 115.700 0.004 0.000 2.548 228 S HA 0.663 5.132 4.470 -0.003 0.000 0.276 228 S C -1.817 172.895 174.600 0.186 0.000 1.129 228 S CA -0.938 57.309 58.200 0.078 0.000 0.931 228 S CB 1.949 65.176 63.200 0.045 0.000 1.068 228 S HN 0.237 nan 8.310 nan 0.000 0.480 229 Y N 1.774 122.113 120.300 0.066 0.000 2.327 229 Y HA 0.607 5.155 4.550 -0.003 0.000 0.325 229 Y C -0.466 175.504 175.900 0.116 0.000 0.999 229 Y CA -0.643 57.528 58.100 0.119 0.000 1.195 229 Y CB 1.393 39.963 38.460 0.183 0.000 1.132 229 Y HN 0.940 nan 8.280 nan 0.000 0.455 230 R N 5.252 125.614 120.500 -0.229 0.000 2.476 230 R HA 0.734 5.073 4.340 -0.003 0.000 0.305 230 R C -2.127 174.033 176.300 -0.233 0.000 0.965 230 R CA -0.661 55.350 56.100 -0.148 0.000 0.867 230 R CB 1.354 31.634 30.300 -0.034 0.000 1.176 230 R HN 0.508 nan 8.270 nan 0.000 0.447 231 V N 5.027 124.856 119.914 -0.143 0.000 2.357 231 V HA 0.343 4.462 4.120 -0.003 0.000 0.284 231 V C -0.607 175.556 176.094 0.116 0.000 1.018 231 V CA -0.600 61.686 62.300 -0.023 0.000 0.841 231 V CB 1.585 33.403 31.823 -0.009 0.000 0.991 231 V HN 0.782 nan 8.190 nan 0.000 0.437 232 D N 6.351 126.852 120.400 0.169 0.000 2.342 232 D HA 0.446 5.085 4.640 -0.003 0.000 0.243 232 D C -2.638 173.811 176.300 0.249 0.000 1.019 232 D CA -1.238 52.879 54.000 0.196 0.000 0.864 232 D CB 2.939 43.796 40.800 0.095 0.000 1.315 232 D HN 0.266 nan 8.370 nan 0.000 0.468 233 P HA 0.088 nan 4.420 nan 0.000 0.275 233 P C -0.546 176.661 177.300 -0.155 0.000 1.228 233 P CA -0.209 62.791 63.100 -0.167 0.000 0.786 233 P CB 1.331 32.866 31.700 -0.274 0.000 0.927 234 E N 1.903 121.956 120.200 -0.245 0.000 2.079 234 E HA 0.517 4.866 4.350 -0.003 0.000 0.252 234 E C -0.357 176.147 176.600 -0.160 0.000 0.992 234 E CA -0.179 56.130 56.400 -0.153 0.000 0.829 234 E CB -0.191 29.431 29.700 -0.130 0.000 1.158 234 E HN 0.512 nan 8.360 nan 0.000 0.435 235 M N 0.000 119.524 119.600 -0.126 0.000 2.572 235 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 235 M CA 0.000 nan 55.300 nan 0.000 0.988 235 M CB 0.000 nan 32.600 nan 0.000 1.302 235 M HN 0.000 nan 8.290 nan 0.000 0.411