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 1cgl_1_A DATA FIRST_RESID 101 DATA SEQUENCE VLTEGNPRWE QTHLRYRIEN YTPDLPRADV DHAIEKAFQL WSDVTPLTFT DATA SEQUENCE KVSEGQADIM ISFVRGDHRD NSPFDGPGGN LAHAFDPGPG IGGDAHFDED DATA SEQUENCE ERWTNNFREY NLHRVAAHEL GHSLGLSHST DIGALMYPSY TFSGDVQLAQ DATA SEQUENCE DDIDGIQAIY GRSQNPVQ 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 101 V HA 0.000 nan 4.120 nan 0.000 0.244 101 V C 0.000 176.144 176.094 0.084 0.000 1.182 101 V CA 0.000 62.342 62.300 0.070 0.000 1.235 101 V CB 0.000 31.857 31.823 0.056 0.000 1.184 102 L N 2.017 123.284 121.223 0.072 0.000 2.895 102 L HA 0.753 nan 4.340 nan 0.000 0.168 102 L C -0.016 176.886 176.870 0.053 0.000 1.252 102 L CA 1.089 55.972 54.840 0.072 0.000 1.305 102 L CB 0.205 42.300 42.059 0.059 0.000 2.208 102 L HN 0.277 8.544 8.230 0.062 0.000 0.503 103 T N -5.688 108.886 114.554 0.032 0.000 4.722 103 T HA -0.057 nan 4.350 nan 0.000 0.321 103 T C 0.128 174.820 174.700 -0.013 0.000 0.886 103 T CA -0.063 62.045 62.100 0.013 0.000 0.714 103 T CB 0.369 69.251 68.868 0.022 0.000 0.929 103 T HN 0.027 8.283 8.240 0.027 0.000 0.537 104 E N 0.898 121.085 120.200 -0.021 0.000 3.593 104 E HA -0.272 nan 4.350 nan 0.000 0.311 104 E C -0.687 175.879 176.600 -0.058 0.000 0.834 104 E CA 0.810 57.182 56.400 -0.047 0.000 1.014 104 E CB -0.090 29.579 29.700 -0.052 0.000 1.006 104 E HN -0.042 8.313 8.360 -0.009 0.000 0.521 105 G N 1.646 110.400 108.800 -0.075 0.000 2.682 105 G HA2 -0.126 nan 3.960 nan 0.000 0.221 105 G HA3 -0.126 nan 3.960 nan 0.000 0.221 105 G C -0.200 174.650 174.900 -0.084 0.000 1.386 105 G CA 0.791 45.844 45.100 -0.078 0.000 0.909 105 G HN 0.718 8.958 8.290 -0.084 0.000 0.558 106 N N -1.367 117.272 118.700 -0.101 0.000 2.798 106 N HA 0.104 nan 4.740 nan 0.000 0.341 106 N C -1.969 173.461 175.510 -0.133 0.000 0.704 106 N CA -0.389 52.598 53.050 -0.106 0.000 1.540 106 N CB -0.254 38.180 38.487 -0.088 0.000 1.182 106 N HN 0.175 8.488 8.380 -0.110 0.000 1.597 107 P HA 0.022 nan 4.420 nan 0.000 0.265 107 P C -1.145 176.017 177.300 -0.230 0.000 1.187 107 P CA 0.921 63.909 63.100 -0.187 0.000 0.766 107 P CB 0.417 31.990 31.700 -0.211 0.000 0.820 108 R N 1.473 121.836 120.500 -0.228 0.000 2.561 108 R HA 0.305 4.644 4.340 -0.002 0.000 0.266 108 R C -1.387 174.893 176.300 -0.032 0.000 1.091 108 R CA -0.742 55.252 56.100 -0.177 0.000 0.927 108 R CB 1.363 31.512 30.300 -0.253 0.000 1.240 108 R HN 0.040 nan 8.270 nan 0.000 0.449 109 W N 3.122 124.583 121.300 0.268 0.000 2.397 109 W HA -0.108 nan 4.660 nan 0.000 0.327 109 W C 0.749 177.386 176.519 0.198 0.000 1.421 109 W CA 0.363 57.826 57.345 0.198 0.000 1.288 109 W CB 0.495 30.047 29.460 0.153 0.000 1.312 109 W HN -0.054 8.283 8.180 0.261 0.000 0.559 110 E N 4.033 124.439 120.200 0.342 0.000 2.321 110 E HA -0.150 nan 4.350 nan 0.000 0.189 110 E C -1.003 175.712 176.600 0.192 0.000 1.125 110 E CA 0.211 56.743 56.400 0.219 0.000 1.005 110 E CB -0.113 29.667 29.700 0.133 0.000 1.140 110 E HN 0.294 8.859 8.360 0.343 0.000 0.457 111 Q N -2.674 117.258 119.800 0.220 0.000 2.315 111 Q HA 0.117 nan 4.340 nan 0.000 0.273 111 Q C -0.952 175.076 176.000 0.046 0.000 1.053 111 Q CA -0.777 55.091 55.803 0.107 0.000 0.817 111 Q CB 1.533 30.308 28.738 0.062 0.000 1.326 111 Q HN -0.383 7.975 8.270 0.328 0.109 0.423 112 T N -4.638 109.915 114.554 -0.002 0.000 3.088 112 T HA -0.041 nan 4.350 nan 0.000 0.259 112 T C -1.013 173.559 174.700 -0.213 0.000 1.122 112 T CA 0.970 63.002 62.100 -0.112 0.000 1.095 112 T CB 0.096 68.920 68.868 -0.073 0.000 0.930 112 T HN 0.288 8.541 8.240 0.022 0.000 0.508 113 H N 1.548 120.485 119.070 -0.222 0.000 2.673 113 H HA 0.586 nan 4.556 nan 0.000 0.293 113 H C -1.426 173.736 175.328 -0.276 0.000 1.065 113 H CA -2.038 53.852 56.048 -0.263 0.000 1.236 113 H CB -0.173 29.487 29.762 -0.171 0.000 1.389 113 H HN -0.504 7.742 8.280 0.006 0.037 0.481 114 L N 5.947 127.126 121.223 -0.074 0.000 2.416 114 L HA 0.516 nan 4.340 nan 0.000 0.263 114 L C -1.131 175.768 176.870 0.049 0.000 1.065 114 L CA -1.130 53.624 54.840 -0.144 0.000 0.798 114 L CB 2.213 44.085 42.059 -0.312 0.000 1.267 114 L HN 0.720 8.734 8.230 -0.359 0.000 0.467 115 R N -2.832 117.648 120.500 -0.033 0.000 2.795 115 R HA 0.737 nan 4.340 nan 0.000 0.275 115 R C -1.834 174.511 176.300 0.075 0.000 0.981 115 R CA -1.035 55.057 56.100 -0.013 0.000 0.917 115 R CB 4.141 34.387 30.300 -0.090 0.000 1.202 115 R HN 0.212 8.645 8.270 -0.128 -0.240 0.469 116 Y N -1.851 118.423 120.300 -0.044 0.000 2.571 116 Y HA 0.892 nan 4.550 nan 0.000 0.341 116 Y C -3.077 172.858 175.900 0.058 0.000 1.076 116 Y CA -2.359 55.758 58.100 0.028 0.000 1.029 116 Y CB 3.886 42.400 38.460 0.090 0.000 1.308 116 Y HN 0.673 8.765 8.280 -0.313 0.000 0.461 117 R N -1.548 119.095 120.500 0.239 0.000 2.621 117 R HA 0.558 nan 4.340 nan 0.000 0.284 117 R C -1.787 174.648 176.300 0.224 0.000 0.998 117 R CA -1.516 54.669 56.100 0.142 0.000 0.895 117 R CB 4.001 34.350 30.300 0.083 0.000 1.195 117 R HN 0.794 9.257 8.270 0.322 0.000 0.450 118 I N 4.810 125.486 120.570 0.176 0.000 2.313 118 I HA 0.054 nan 4.170 nan 0.000 0.286 118 I C -0.448 175.689 176.117 0.034 0.000 1.091 118 I CA -0.320 61.037 61.300 0.095 0.000 1.216 118 I CB -1.142 36.853 38.000 -0.008 0.000 1.434 118 I HN 0.691 8.988 8.210 0.145 0.000 0.487 119 E N 5.310 125.560 120.200 0.082 0.000 2.114 119 E HA -0.342 nan 4.350 nan 0.000 0.199 119 E C 0.054 176.712 176.600 0.097 0.000 1.008 119 E CA 2.685 59.144 56.400 0.098 0.000 0.810 119 E CB 0.285 30.056 29.700 0.118 0.000 0.739 119 E HN 0.188 8.614 8.360 0.111 0.000 0.456 120 N N -5.108 113.634 118.700 0.070 0.000 2.853 120 N HA 0.133 nan 4.740 nan 0.000 0.258 120 N C -1.965 173.495 175.510 -0.083 0.000 1.444 120 N CA -0.809 52.303 53.050 0.104 0.000 0.837 120 N CB 1.726 40.310 38.487 0.163 0.000 1.489 120 N HN -0.670 7.751 8.380 0.067 0.000 0.529 121 Y N -4.446 115.837 120.300 -0.028 0.000 2.536 121 Y HA 0.109 nan 4.550 nan 0.000 0.347 121 Y C -0.089 175.516 175.900 -0.492 0.000 1.000 121 Y CA -0.717 57.190 58.100 -0.323 0.000 1.051 121 Y CB 2.697 41.044 38.460 -0.188 0.000 1.259 121 Y HN 0.158 8.577 8.280 0.232 0.000 0.468 122 T N 2.855 116.962 114.554 -0.746 0.000 2.901 122 T HA 0.252 nan 4.350 nan 0.000 0.301 122 T C -0.388 174.213 174.700 -0.166 0.000 1.012 122 T CA -2.732 59.085 62.100 -0.471 0.000 1.135 122 T CB -0.598 68.003 68.868 -0.444 0.000 0.936 122 T HN 0.264 7.814 8.240 -1.151 0.000 0.539 123 P HA 0.163 nan 4.420 nan 0.000 0.249 123 P C -1.126 176.155 177.300 -0.031 0.000 1.229 123 P CA 1.139 64.216 63.100 -0.039 0.000 0.788 123 P CB -0.124 31.567 31.700 -0.015 0.000 1.072 124 D N -1.463 118.924 120.400 -0.023 0.000 2.123 124 D HA -0.119 nan 4.640 nan 0.000 0.200 124 D C -0.277 176.014 176.300 -0.015 0.000 0.976 124 D CA 2.065 56.063 54.000 -0.004 0.000 0.831 124 D CB 0.357 41.183 40.800 0.043 0.000 0.974 124 D HN 0.435 8.724 8.370 -0.026 0.066 0.469 125 L N -4.674 116.535 121.223 -0.024 0.000 2.371 125 L HA 0.546 nan 4.340 nan 0.000 0.262 125 L C -2.737 174.112 176.870 -0.034 0.000 1.006 125 L CA -3.275 51.553 54.840 -0.021 0.000 0.818 125 L CB 0.672 42.732 42.059 0.001 0.000 1.354 125 L HN -0.844 7.359 8.230 -0.044 0.000 0.415 126 P HA -0.028 nan 4.420 nan 0.000 0.267 126 P C -0.033 177.230 177.300 -0.061 0.000 1.201 126 P CA -0.444 62.623 63.100 -0.055 0.000 0.775 126 P CB 0.986 32.659 31.700 -0.044 0.000 0.854 127 R N 3.445 123.857 120.500 -0.146 0.000 2.091 127 R HA -0.390 nan 4.340 nan 0.000 0.238 127 R C 1.902 178.154 176.300 -0.080 0.000 1.136 127 R CA 3.878 59.809 56.100 -0.282 0.000 0.959 127 R CB -0.247 29.745 30.300 -0.513 0.000 0.856 127 R HN 0.571 8.746 8.270 -0.159 0.000 0.437 128 A N -3.918 118.872 122.820 -0.050 0.000 1.969 128 A HA -0.137 nan 4.320 nan 0.000 0.218 128 A C 2.105 179.732 177.584 0.073 0.000 1.169 128 A CA 2.800 54.846 52.037 0.015 0.000 0.635 128 A CB -1.144 17.846 19.000 -0.017 0.000 0.810 128 A HN 0.479 8.572 8.150 -0.079 0.010 0.445 129 D N -1.018 119.414 120.400 0.053 0.000 2.183 129 D HA -0.151 nan 4.640 nan 0.000 0.203 129 D C 2.235 178.607 176.300 0.120 0.000 0.969 129 D CA 3.245 57.295 54.000 0.083 0.000 0.842 129 D CB -0.053 40.773 40.800 0.043 0.000 0.957 129 D HN -0.544 7.724 8.370 0.017 0.112 0.484 130 V N 1.030 121.020 119.914 0.128 0.000 2.307 130 V HA -0.419 nan 4.120 nan 0.000 0.245 130 V C 1.987 178.199 176.094 0.196 0.000 1.045 130 V CA 4.439 66.828 62.300 0.150 0.000 1.024 130 V CB -0.539 31.432 31.823 0.247 0.000 0.651 130 V HN -0.378 7.798 8.190 0.110 0.081 0.449 131 D N -1.039 119.532 120.400 0.286 0.000 2.104 131 D HA -0.309 nan 4.640 nan 0.000 0.194 131 D C 2.135 178.566 176.300 0.220 0.000 0.994 131 D CA 3.724 57.894 54.000 0.282 0.000 0.830 131 D CB -0.371 40.590 40.800 0.269 0.000 0.959 131 D HN 0.037 8.591 8.370 0.306 0.000 0.452 132 H N 0.203 119.330 119.070 0.095 0.000 2.423 132 H HA -0.203 nan 4.556 nan 0.000 0.297 132 H C 1.944 177.270 175.328 -0.003 0.000 1.075 132 H CA 3.216 59.292 56.048 0.047 0.000 1.342 132 H CB 0.593 30.366 29.762 0.019 0.000 1.395 132 H HN -0.423 8.021 8.280 0.272 0.000 0.530 133 A N 0.224 123.023 122.820 -0.036 0.000 1.897 133 A HA -0.232 nan 4.320 nan 0.000 0.215 133 A C 2.172 179.727 177.584 -0.049 0.000 1.181 133 A CA 3.122 55.112 52.037 -0.080 0.000 0.620 133 A CB -0.539 18.490 19.000 0.047 0.000 0.821 133 A HN -0.242 7.961 8.150 0.088 0.000 0.443 134 I N -1.679 118.876 120.570 -0.024 0.000 2.202 134 I HA -0.477 nan 4.170 nan 0.000 0.242 134 I C 1.796 177.896 176.117 -0.028 0.000 1.091 134 I CA 2.098 63.364 61.300 -0.056 0.000 1.368 134 I CB -1.485 36.527 38.000 0.020 0.000 1.058 134 I HN -0.363 7.857 8.210 0.017 0.000 0.410 135 E N 0.431 120.665 120.200 0.057 0.000 2.058 135 E HA -0.451 nan 4.350 nan 0.000 0.194 135 E C 2.400 178.993 176.600 -0.011 0.000 0.997 135 E CA 3.687 60.154 56.400 0.112 0.000 0.801 135 E CB -0.191 29.564 29.700 0.092 0.000 0.746 135 E HN -0.019 8.382 8.360 0.068 0.000 0.450 136 K N -1.383 118.885 120.400 -0.220 0.000 2.147 136 K HA -0.235 nan 4.320 nan 0.000 0.205 136 K C 2.217 178.791 176.600 -0.044 0.000 1.049 136 K CA 1.842 57.966 56.287 -0.272 0.000 0.936 136 K CB -0.611 31.482 32.500 -0.678 0.000 0.722 136 K HN -0.216 7.726 8.250 -0.329 0.111 0.446 137 A N -0.836 122.006 122.820 0.038 0.000 1.898 137 A HA -0.160 nan 4.320 nan 0.000 0.216 137 A C 2.350 179.882 177.584 -0.087 0.000 1.181 137 A CA 2.876 54.937 52.037 0.041 0.000 0.620 137 A CB -0.776 18.199 19.000 -0.042 0.000 0.819 137 A HN -0.470 7.548 8.150 -0.020 0.120 0.442 138 F N -1.613 118.234 119.950 -0.171 0.000 2.146 138 F HA -0.330 nan 4.527 nan 0.000 0.298 138 F C 1.952 177.676 175.800 -0.127 0.000 1.096 138 F CA 3.075 60.850 58.000 -0.374 0.000 1.275 138 F CB -0.286 38.316 39.000 -0.663 0.000 1.008 138 F HN -0.413 7.823 8.300 -0.106 0.000 0.480 139 Q N -1.265 118.618 119.800 0.137 0.000 2.248 139 Q HA -0.322 nan 4.340 nan 0.000 0.208 139 Q C 2.421 178.450 176.000 0.049 0.000 0.984 139 Q CA 3.244 59.115 55.803 0.114 0.000 0.875 139 Q CB -0.597 28.169 28.738 0.047 0.000 0.910 139 Q HN -0.079 8.184 8.270 0.108 0.071 0.433 140 L N -2.419 118.756 121.223 -0.081 0.000 2.027 140 L HA -0.288 nan 4.340 nan 0.000 0.206 140 L C 1.712 178.411 176.870 -0.285 0.000 1.074 140 L CA 2.467 57.138 54.840 -0.282 0.000 0.745 140 L CB -0.498 41.213 42.059 -0.580 0.000 0.898 140 L HN -0.836 7.193 8.230 -0.084 0.150 0.433 141 W N -3.230 118.138 121.300 0.114 0.000 2.418 141 W HA -0.261 nan 4.660 nan 0.000 0.292 141 W C 2.600 179.250 176.519 0.218 0.000 1.213 141 W CA 2.221 59.667 57.345 0.168 0.000 1.283 141 W CB -0.104 29.481 29.460 0.208 0.000 1.119 141 W HN -0.795 7.293 8.180 -0.154 0.000 0.542 142 S N -0.533 115.460 115.700 0.488 0.000 2.399 142 S HA -0.324 nan 4.470 nan 0.000 0.231 142 S C 2.405 177.108 174.600 0.171 0.000 1.022 142 S CA 2.984 61.388 58.200 0.340 0.000 0.983 142 S CB -0.476 62.944 63.200 0.367 0.000 0.803 142 S HN -0.320 8.302 8.310 0.519 0.000 0.480 143 D N 0.737 121.213 120.400 0.126 0.000 2.264 143 D HA -0.119 nan 4.640 nan 0.000 0.208 143 D C 1.048 177.390 176.300 0.070 0.000 0.966 143 D CA 2.831 56.872 54.000 0.068 0.000 0.864 143 D CB 0.240 41.052 40.800 0.021 0.000 0.933 143 D HN -0.416 7.911 8.370 0.120 0.115 0.499 144 V N -11.131 108.847 119.914 0.107 0.000 3.380 144 V HA 0.492 nan 4.120 nan 0.000 0.307 144 V C -0.888 175.290 176.094 0.141 0.000 1.434 144 V CA -1.547 60.820 62.300 0.112 0.000 1.075 144 V CB -0.187 31.708 31.823 0.119 0.000 0.954 144 V HN -0.656 7.584 8.190 0.145 0.037 0.444 145 T N -2.141 112.500 114.554 0.145 0.000 2.812 145 T HA 0.506 nan 4.350 nan 0.000 0.294 145 T C -2.237 172.505 174.700 0.069 0.000 1.159 145 T CA -1.761 60.421 62.100 0.137 0.000 1.008 145 T CB 1.352 70.335 68.868 0.191 0.000 1.289 145 T HN -0.739 7.585 8.240 0.140 0.000 0.514 146 P HA 0.182 nan 4.420 nan 0.000 0.255 146 P C -0.872 176.365 177.300 -0.105 0.000 1.357 146 P CA -0.114 62.979 63.100 -0.011 0.000 0.839 146 P CB -0.239 31.473 31.700 0.020 0.000 1.356 147 L N 0.306 121.427 121.223 -0.171 0.000 2.418 147 L HA 0.300 nan 4.340 nan 0.000 0.265 147 L C -0.235 176.304 176.870 -0.551 0.000 1.143 147 L CA 0.384 54.969 54.840 -0.425 0.000 0.809 147 L CB 1.211 42.941 42.059 -0.547 0.000 1.124 147 L HN -0.812 7.264 8.230 -0.086 0.102 0.456 148 T N 2.940 116.968 114.554 -0.876 0.000 2.933 148 T HA 0.414 nan 4.350 nan 0.000 0.305 148 T C -2.155 171.872 174.700 -1.121 0.000 1.092 148 T CA -0.453 61.134 62.100 -0.856 0.000 1.008 148 T CB 2.579 70.962 68.868 -0.808 0.000 1.102 148 T HN 0.650 8.336 8.240 -0.923 0.000 0.469 149 F N 1.631 121.365 119.950 -0.359 0.000 2.551 149 F HA 0.717 nan 4.527 nan 0.000 0.316 149 F C -0.425 175.330 175.800 -0.076 0.000 1.089 149 F CA -1.628 56.219 58.000 -0.254 0.000 0.915 149 F CB 3.593 42.265 39.000 -0.548 0.000 1.186 149 F HN 0.269 8.471 8.300 -0.163 0.000 0.456 150 T N 4.495 119.155 114.554 0.178 0.000 2.881 150 T HA 0.267 nan 4.350 nan 0.000 0.291 150 T C -1.607 172.853 174.700 -0.400 0.000 0.990 150 T CA -0.561 61.547 62.100 0.014 0.000 0.976 150 T CB 2.091 71.040 68.868 0.135 0.000 0.970 150 T HN 0.017 8.371 8.240 0.190 0.000 0.438 151 K N 7.316 127.380 120.400 -0.560 0.000 2.412 151 K HA 0.259 nan 4.320 nan 0.000 0.281 151 K C -0.736 175.634 176.600 -0.384 0.000 1.027 151 K CA 0.789 56.585 56.287 -0.817 0.000 0.989 151 K CB 0.579 32.822 32.500 -0.430 0.000 0.935 151 K HN 0.289 8.371 8.250 -0.280 0.000 0.475 152 V N 5.073 124.788 119.914 -0.331 0.000 2.656 152 V HA 0.296 nan 4.120 nan 0.000 0.307 152 V C -0.435 175.612 176.094 -0.079 0.000 1.051 152 V CA -1.476 60.731 62.300 -0.154 0.000 0.893 152 V CB 2.175 33.925 31.823 -0.120 0.000 0.999 152 V HN 0.589 8.521 8.190 -0.429 0.000 0.426 153 S N 3.153 118.832 115.700 -0.036 0.000 2.414 153 S HA -0.147 nan 4.470 nan 0.000 0.227 153 S C -0.515 174.095 174.600 0.016 0.000 1.022 153 S CA 2.065 60.270 58.200 0.007 0.000 0.958 153 S CB 0.592 63.799 63.200 0.012 0.000 0.797 153 S HN 0.388 8.673 8.310 -0.042 0.000 0.493 154 E N -2.089 118.111 120.200 0.000 0.000 2.422 154 E HA 0.048 nan 4.350 nan 0.000 0.280 154 E C -0.472 176.125 176.600 -0.005 0.000 1.091 154 E CA -0.694 55.711 56.400 0.008 0.000 0.849 154 E CB 1.665 31.373 29.700 0.014 0.000 1.353 154 E HN -0.446 7.905 8.360 -0.016 0.000 0.449 155 G N -1.477 107.324 108.800 0.001 0.000 2.428 155 G HA2 -0.174 nan 3.960 nan 0.000 0.202 155 G HA3 -0.174 nan 3.960 nan 0.000 0.202 155 G C -1.528 173.371 174.900 -0.002 0.000 1.247 155 G CA -0.697 44.399 45.100 -0.007 0.000 1.020 155 G HN -0.054 8.242 8.290 0.011 0.000 0.529 156 Q N 0.630 120.424 119.800 -0.010 0.000 2.331 156 Q HA 0.246 nan 4.340 nan 0.000 0.257 156 Q C -1.262 174.729 176.000 -0.015 0.000 0.957 156 Q CA -1.181 54.620 55.803 -0.003 0.000 0.923 156 Q CB 1.013 29.748 28.738 -0.004 0.000 1.212 156 Q HN 0.051 8.309 8.270 -0.020 0.000 0.443 157 A N 3.916 126.738 122.820 0.004 0.000 2.330 157 A HA 0.361 nan 4.320 nan 0.000 0.329 157 A C -1.024 176.562 177.584 0.004 0.000 1.135 157 A CA -0.917 51.119 52.037 -0.001 0.000 0.817 157 A CB 2.536 21.558 19.000 0.035 0.000 1.269 157 A HN 0.017 8.181 8.150 0.024 0.000 0.469 158 D N 0.450 120.822 120.400 -0.047 0.000 2.201 158 D HA 0.051 nan 4.640 nan 0.000 0.209 158 D C 0.183 176.486 176.300 0.005 0.000 0.961 158 D CA 2.902 56.819 54.000 -0.139 0.000 0.861 158 D CB 0.958 41.472 40.800 -0.476 0.000 0.997 158 D HN 0.226 8.444 8.370 -0.056 0.119 0.486 159 I N 0.962 121.594 120.570 0.104 0.000 2.355 159 I HA 0.136 nan 4.170 nan 0.000 0.288 159 I C -1.916 174.358 176.117 0.262 0.000 0.999 159 I CA -0.980 60.462 61.300 0.237 0.000 1.163 159 I CB 0.999 39.197 38.000 0.330 0.000 1.316 159 I HN -0.012 8.261 8.210 0.105 0.000 0.454 160 M N 6.934 126.669 119.600 0.225 0.000 2.101 160 M HA 0.518 nan 4.480 nan 0.000 0.340 160 M C -1.070 175.348 176.300 0.198 0.000 1.057 160 M CA -0.863 54.563 55.300 0.210 0.000 0.984 160 M CB 1.159 33.869 32.600 0.184 0.000 1.560 160 M HN -0.258 8.397 8.290 0.225 -0.230 0.435 161 I N 6.041 126.721 120.570 0.183 0.000 2.392 161 I HA 0.604 nan 4.170 nan 0.000 0.295 161 I C -1.452 174.729 176.117 0.106 0.000 0.985 161 I CA -0.798 60.576 61.300 0.124 0.000 1.221 161 I CB 1.000 39.074 38.000 0.123 0.000 1.366 161 I HN 0.705 9.040 8.210 0.209 0.000 0.467 162 S N 3.084 118.821 115.700 0.062 0.000 2.537 162 S HA 0.337 nan 4.470 nan 0.000 0.271 162 S C -1.694 172.883 174.600 -0.039 0.000 1.148 162 S CA -0.849 57.405 58.200 0.089 0.000 0.868 162 S CB 2.756 66.050 63.200 0.158 0.000 1.115 162 S HN 0.531 8.866 8.310 0.042 0.000 0.461 163 F N 1.995 121.994 119.950 0.082 0.000 2.404 163 F HA 0.602 nan 4.527 nan 0.000 0.354 163 F C -0.116 175.720 175.800 0.060 0.000 1.122 163 F CA -0.565 57.479 58.000 0.072 0.000 1.080 163 F CB 0.863 39.862 39.000 -0.002 0.000 1.131 163 F HN 0.009 8.649 8.300 0.568 0.000 0.471 164 V N -0.713 119.295 119.914 0.156 0.000 3.141 164 V HA 0.631 nan 4.120 nan 0.000 0.312 164 V C -2.591 173.598 176.094 0.158 0.000 1.157 164 V CA -3.095 59.256 62.300 0.085 0.000 1.041 164 V CB 3.854 35.568 31.823 -0.181 0.000 1.071 164 V HN 0.933 9.092 8.190 0.126 0.106 0.441 165 R N 0.436 121.051 120.500 0.193 0.000 2.744 165 R HA 0.415 nan 4.340 nan 0.000 0.279 165 R C 0.532 177.013 176.300 0.302 0.000 0.977 165 R CA -1.142 55.106 56.100 0.246 0.000 0.906 165 R CB 2.657 33.056 30.300 0.164 0.000 1.197 165 R HN 0.127 8.497 8.270 0.167 0.000 0.463 166 G N 1.882 110.886 108.800 0.340 0.000 2.652 166 G HA2 -0.522 nan 3.960 nan 0.000 0.318 166 G HA3 -0.522 nan 3.960 nan 0.000 0.318 166 G C -0.974 174.102 174.900 0.292 0.000 1.295 166 G CA 0.661 45.924 45.100 0.271 0.000 0.999 166 G HN 0.420 8.932 8.290 0.370 0.000 0.548 167 D N 3.783 124.278 120.400 0.159 0.000 2.338 167 D HA 0.008 nan 4.640 nan 0.000 0.255 167 D C -0.370 175.985 176.300 0.091 0.000 1.237 167 D CA 0.002 54.035 54.000 0.054 0.000 0.883 167 D CB -0.161 40.644 40.800 0.008 0.000 1.087 167 D HN 0.094 8.540 8.370 0.128 0.000 0.485 168 H N 1.993 121.052 119.070 -0.019 0.000 2.467 168 H HA 0.197 nan 4.556 nan 0.000 0.275 168 H C -0.523 174.780 175.328 -0.041 0.000 1.131 168 H CA -1.511 54.521 56.048 -0.027 0.000 0.989 168 H CB -0.658 29.073 29.762 -0.052 0.000 1.696 168 H HN -0.009 8.002 8.280 -0.449 0.000 0.574 169 R N 0.372 120.785 120.500 -0.145 0.000 3.267 169 R HA -0.263 nan 4.340 nan 0.000 0.254 169 R C -1.065 175.155 176.300 -0.134 0.000 0.993 169 R CA 0.356 56.388 56.100 -0.113 0.000 0.670 169 R CB -2.104 28.173 30.300 -0.038 0.000 1.125 169 R HN 0.357 8.470 8.270 -0.134 0.076 0.434 170 D N -2.863 117.403 120.400 -0.224 0.000 2.672 170 D HA -0.016 nan 4.640 nan 0.000 0.287 170 D C -0.156 176.076 176.300 -0.113 0.000 1.559 170 D CA -0.123 53.807 54.000 -0.116 0.000 0.796 170 D CB 0.520 41.355 40.800 0.059 0.000 1.181 170 D HN 0.019 8.179 8.370 -0.350 0.000 0.458 171 N N -2.725 115.885 118.700 -0.149 0.000 2.857 171 N HA -0.342 nan 4.740 nan 0.000 0.242 171 N C -0.775 174.661 175.510 -0.123 0.000 0.983 171 N CA 1.700 54.681 53.050 -0.115 0.000 0.934 171 N CB -0.674 37.767 38.487 -0.075 0.000 1.115 171 N HN 0.444 8.724 8.380 -0.166 0.000 0.593 172 S N -0.560 115.031 115.700 -0.181 0.000 2.279 172 S HA 0.315 nan 4.470 nan 0.000 0.176 172 S C -2.203 172.276 174.600 -0.203 0.000 1.554 172 S CA -1.263 56.841 58.200 -0.159 0.000 1.242 172 S CB 1.591 64.675 63.200 -0.194 0.000 1.163 172 S HN -0.636 7.645 8.310 -0.241 -0.116 0.449 173 P HA 0.151 nan 4.420 nan 0.000 0.272 173 P C -1.562 175.735 177.300 -0.005 0.000 1.223 173 P CA -0.166 62.877 63.100 -0.094 0.000 0.784 173 P CB 0.477 32.164 31.700 -0.023 0.000 0.923 174 F N 0.011 120.130 119.950 0.282 0.000 2.380 174 F HA -0.016 nan 4.527 nan 0.000 0.325 174 F C 0.858 176.719 175.800 0.101 0.000 1.136 174 F CA -0.348 57.747 58.000 0.159 0.000 1.171 174 F CB 0.824 39.875 39.000 0.085 0.000 1.230 174 F HN 0.324 8.659 8.300 0.264 0.124 0.554 175 D N -0.714 119.875 120.400 0.316 0.000 2.349 175 D HA 0.001 nan 4.640 nan 0.000 0.214 175 D C 0.514 176.881 176.300 0.112 0.000 1.063 175 D CA -0.474 53.626 54.000 0.167 0.000 0.847 175 D CB 0.024 40.903 40.800 0.131 0.000 0.933 175 D HN 0.505 9.115 8.370 0.400 0.000 0.513 176 G N 0.382 109.251 108.800 0.115 0.000 2.548 176 G HA2 -0.290 nan 3.960 nan 0.000 0.208 176 G HA3 -0.290 nan 3.960 nan 0.000 0.208 176 G C -2.845 172.061 174.900 0.010 0.000 1.308 176 G CA -0.764 44.373 45.100 0.061 0.000 0.924 176 G HN -0.685 7.654 8.290 0.171 0.054 0.540 177 P HA -0.103 nan 4.420 nan 0.000 0.268 177 P C -0.926 176.360 177.300 -0.023 0.000 1.204 177 P CA 0.123 63.202 63.100 -0.036 0.000 0.768 177 P CB 0.135 31.816 31.700 -0.032 0.000 0.842 178 G N 6.072 114.854 108.800 -0.030 0.000 2.698 178 G HA2 -0.255 nan 3.960 nan 0.000 0.225 178 G HA3 -0.255 nan 3.960 nan 0.000 0.225 178 G C -0.853 174.015 174.900 -0.053 0.000 1.345 178 G CA -0.362 44.733 45.100 -0.008 0.000 0.871 178 G HN 0.500 9.107 8.290 -0.043 -0.342 0.540 179 G N 0.716 109.497 108.800 -0.032 0.000 2.660 179 G HA2 -0.493 nan 3.960 nan 0.000 0.321 179 G HA3 -0.493 nan 3.960 nan 0.000 0.321 179 G C -0.548 174.314 174.900 -0.063 0.000 1.246 179 G CA 0.239 45.323 45.100 -0.025 0.000 1.000 179 G HN 0.196 8.483 8.290 -0.005 0.000 0.550 180 N N 3.902 122.603 118.700 0.002 0.000 2.452 180 N HA -0.082 nan 4.740 nan 0.000 0.266 180 N C 0.695 176.147 175.510 -0.098 0.000 1.209 180 N CA 0.321 53.392 53.050 0.036 0.000 0.929 180 N CB 0.111 38.728 38.487 0.216 0.000 1.063 180 N HN 0.028 8.780 8.380 0.044 -0.346 0.472 181 L N 2.427 123.543 121.223 -0.179 0.000 2.357 181 L HA 0.215 nan 4.340 nan 0.000 0.211 181 L C -0.850 175.883 176.870 -0.227 0.000 1.075 181 L CA 0.469 55.150 54.840 -0.266 0.000 0.830 181 L CB 0.721 42.586 42.059 -0.323 0.000 0.996 181 L HN 0.137 8.298 8.230 -0.115 0.000 0.467 182 A N -4.770 117.942 122.820 -0.181 0.000 2.438 182 A HA 0.469 nan 4.320 nan 0.000 0.301 182 A C -2.385 175.171 177.584 -0.048 0.000 1.101 182 A CA 0.199 52.068 52.037 -0.280 0.000 0.621 182 A CB 1.946 20.734 19.000 -0.353 0.000 1.350 182 A HN -0.745 7.508 8.150 -0.057 -0.137 0.496 183 H N -6.309 112.709 119.070 -0.087 0.000 3.081 183 H HA 0.365 nan 4.556 nan 0.000 0.322 183 H C -2.746 172.291 175.328 -0.484 0.000 1.266 183 H CA -0.375 55.553 56.048 -0.201 0.000 1.279 183 H CB 2.193 31.861 29.762 -0.158 0.000 1.954 183 H HN 0.408 8.453 8.280 -0.392 0.000 0.530 184 A N 0.219 122.851 122.820 -0.314 0.000 2.469 184 A HA 0.776 nan 4.320 nan 0.000 0.299 184 A C -2.070 175.164 177.584 -0.583 0.000 1.098 184 A CA -1.494 50.277 52.037 -0.444 0.000 0.737 184 A CB 3.262 22.153 19.000 -0.181 0.000 1.312 184 A HN 0.040 8.068 8.150 -0.255 -0.031 0.414 185 F N -1.350 118.525 119.950 -0.126 0.000 2.422 185 F HA 0.140 nan 4.527 nan 0.000 0.333 185 F C 0.130 175.869 175.800 -0.102 0.000 1.095 185 F CA -0.891 57.031 58.000 -0.129 0.000 1.038 185 F CB 1.564 40.503 39.000 -0.102 0.000 1.156 185 F HN 0.337 8.589 8.300 -0.079 0.000 0.483 186 D N 2.667 123.080 120.400 0.022 0.000 2.368 186 D HA -0.003 nan 4.640 nan 0.000 0.240 186 D C -1.626 174.547 176.300 -0.212 0.000 1.169 186 D CA -0.704 53.240 54.000 -0.095 0.000 0.906 186 D CB 0.003 40.723 40.800 -0.134 0.000 1.187 186 D HN 0.092 8.470 8.370 0.013 0.000 0.435 187 P HA -0.283 nan 4.420 nan 0.000 0.259 187 P C -1.433 175.396 177.300 -0.784 0.000 1.155 187 P CA 1.166 63.535 63.100 -1.218 0.000 0.759 187 P CB 0.229 31.116 31.700 -1.355 0.000 0.753 188 G N 1.256 109.620 108.800 -0.727 0.000 2.316 188 G HA2 -0.013 nan 3.960 nan 0.000 0.296 188 G HA3 -0.013 nan 3.960 nan 0.000 0.296 188 G C -3.317 171.634 174.900 0.085 0.000 1.399 188 G CA -0.979 43.999 45.100 -0.204 0.000 0.833 188 G HN -0.476 7.170 8.290 -1.073 0.000 0.565 189 P HA 0.082 nan 4.420 nan 0.000 0.277 189 P C 0.464 177.801 177.300 0.062 0.000 1.271 189 P CA -0.162 63.009 63.100 0.120 0.000 0.795 189 P CB 0.700 32.442 31.700 0.070 0.000 1.101 190 G N 1.533 110.367 108.800 0.056 0.000 2.591 190 G HA2 -0.404 nan 3.960 nan 0.000 0.298 190 G HA3 -0.404 nan 3.960 nan 0.000 0.298 190 G C 0.560 175.458 174.900 -0.004 0.000 1.195 190 G CA 1.071 46.176 45.100 0.008 0.000 0.989 190 G HN 0.330 8.665 8.290 0.076 0.000 0.551 191 I N 0.777 121.267 120.570 -0.135 0.000 3.334 191 I HA 0.012 nan 4.170 nan 0.000 0.282 191 I C 0.388 176.414 176.117 -0.150 0.000 1.313 191 I CA -1.346 59.801 61.300 -0.255 0.000 1.396 191 I CB -1.387 36.150 38.000 -0.772 0.000 1.054 191 I HN 0.023 8.133 8.210 -0.166 0.000 0.495 192 G N 0.181 108.966 108.800 -0.025 0.000 2.299 192 G HA2 -0.203 nan 3.960 nan 0.000 0.256 192 G HA3 -0.203 nan 3.960 nan 0.000 0.256 192 G C -0.002 175.099 174.900 0.335 0.000 1.259 192 G CA 0.525 45.675 45.100 0.084 0.000 0.943 192 G HN -0.393 7.689 8.290 -0.030 0.190 0.479 193 G N 6.642 115.657 108.800 0.358 0.000 2.234 193 G HA2 -0.379 nan 3.960 nan 0.000 0.235 193 G HA3 -0.379 nan 3.960 nan 0.000 0.235 193 G C -0.439 174.686 174.900 0.374 0.000 0.997 193 G CA -0.107 45.327 45.100 0.557 0.000 0.623 193 G HN -0.264 8.077 8.290 0.277 0.115 0.514 194 D N 2.971 123.581 120.400 0.349 0.000 2.382 194 D HA 0.048 nan 4.640 nan 0.000 0.240 194 D C -1.804 174.523 176.300 0.045 0.000 1.146 194 D CA 1.497 55.650 54.000 0.254 0.000 0.897 194 D CB 0.611 41.598 40.800 0.311 0.000 1.197 194 D HN -0.557 7.849 8.370 0.371 0.187 0.432 195 A N -0.650 122.099 122.820 -0.119 0.000 2.381 195 A HA 0.784 nan 4.320 nan 0.000 0.299 195 A C -2.247 175.069 177.584 -0.447 0.000 1.049 195 A CA -0.843 50.953 52.037 -0.402 0.000 0.715 195 A CB 2.876 21.640 19.000 -0.394 0.000 1.222 195 A HN 0.368 8.522 8.150 0.006 0.000 0.428 196 H N 2.808 121.638 119.070 -0.399 0.000 2.495 196 H HA 0.755 nan 4.556 nan 0.000 0.348 196 H C -1.417 173.503 175.328 -0.681 0.000 1.113 196 H CA -2.934 52.905 56.048 -0.348 0.000 1.195 196 H CB 3.454 33.173 29.762 -0.071 0.000 1.521 196 H HN 0.374 8.276 8.280 -0.631 0.000 0.509 197 F N 1.497 121.225 119.950 -0.369 0.000 2.467 197 F HA 0.192 nan 4.527 nan 0.000 0.336 197 F C -0.981 174.608 175.800 -0.352 0.000 1.123 197 F CA -1.628 56.058 58.000 -0.524 0.000 0.964 197 F CB 2.144 40.498 39.000 -1.077 0.000 1.136 197 F HN 0.789 8.982 8.300 -0.179 0.000 0.447 198 D N 4.604 124.739 120.400 -0.443 0.000 2.389 198 D HA -0.142 nan 4.640 nan 0.000 0.263 198 D C 0.776 177.205 176.300 0.214 0.000 1.255 198 D CA 0.775 54.437 54.000 -0.564 0.000 0.914 198 D CB 0.599 40.878 40.800 -0.868 0.000 1.116 198 D HN 0.271 8.272 8.370 -0.438 0.106 0.502 199 E N 7.151 127.488 120.200 0.229 0.000 2.274 199 E HA -0.195 nan 4.350 nan 0.000 0.194 199 E C 0.685 177.383 176.600 0.164 0.000 0.996 199 E CA 1.594 58.196 56.400 0.337 0.000 0.840 199 E CB 0.068 29.915 29.700 0.245 0.000 0.772 199 E HN 0.789 9.106 8.360 0.121 0.115 0.491 200 D N -1.732 118.706 120.400 0.063 0.000 2.350 200 D HA -0.083 nan 4.640 nan 0.000 0.216 200 D C 0.301 176.548 176.300 -0.089 0.000 0.968 200 D CA 1.648 55.648 54.000 0.000 0.000 0.894 200 D CB 0.211 41.017 40.800 0.010 0.000 0.909 200 D HN -0.626 7.969 8.370 0.051 -0.194 0.520 201 E N -1.859 118.222 120.200 -0.199 0.000 2.283 201 E HA 0.106 nan 4.350 nan 0.000 0.267 201 E C -1.341 174.939 176.600 -0.534 0.000 1.045 201 E CA -1.590 54.557 56.400 -0.422 0.000 0.884 201 E CB 1.088 30.310 29.700 -0.796 0.000 1.106 201 E HN -0.873 7.348 8.360 -0.123 0.065 0.408 202 R N 1.847 122.066 120.500 -0.467 0.000 2.221 202 R HA 0.068 nan 4.340 nan 0.000 0.327 202 R C -0.569 175.459 176.300 -0.453 0.000 1.033 202 R CA -0.822 55.069 56.100 -0.349 0.000 0.887 202 R CB 0.529 30.688 30.300 -0.236 0.000 1.057 202 R HN 0.306 8.349 8.270 -0.378 0.000 0.455 203 W N 7.896 129.178 121.300 -0.029 0.000 2.331 203 W HA 0.009 nan 4.660 nan 0.000 0.306 203 W C -0.180 176.294 176.519 -0.076 0.000 1.162 203 W CA -0.475 56.851 57.345 -0.032 0.000 1.232 203 W CB 0.513 29.960 29.460 -0.022 0.000 1.235 203 W HN -0.196 8.258 8.180 0.010 -0.268 0.479 204 T N 0.071 114.686 114.554 0.102 0.000 2.844 204 T HA 0.485 nan 4.350 nan 0.000 0.274 204 T C -1.378 173.330 174.700 0.014 0.000 0.991 204 T CA -2.276 59.814 62.100 -0.016 0.000 0.983 204 T CB 2.573 71.345 68.868 -0.160 0.000 1.310 204 T HN 0.784 8.979 8.240 0.117 0.116 0.596 205 N N -1.829 116.846 118.700 -0.041 0.000 2.604 205 N HA 0.192 nan 4.740 nan 0.000 0.284 205 N C -1.911 173.592 175.510 -0.012 0.000 1.716 205 N CA -0.557 52.499 53.050 0.010 0.000 0.859 205 N CB 0.505 39.019 38.487 0.046 0.000 1.403 205 N HN 0.366 8.687 8.380 -0.098 0.000 0.501 206 N N -0.558 118.075 118.700 -0.112 0.000 3.517 206 N HA 0.061 nan 4.740 nan 0.000 0.329 206 N C -0.916 174.487 175.510 -0.178 0.000 1.569 206 N CA -0.795 52.202 53.050 -0.089 0.000 0.852 206 N CB 0.121 38.457 38.487 -0.251 0.000 1.955 206 N HN -0.554 7.722 8.380 -0.189 -0.010 0.555 207 F N -5.574 114.451 119.950 0.125 0.000 2.365 207 F HA -0.121 nan 4.527 nan 0.000 0.300 207 F C 0.093 175.900 175.800 0.012 0.000 1.090 207 F CA 0.671 58.768 58.000 0.163 0.000 1.408 207 F CB -0.214 38.905 39.000 0.198 0.000 1.060 207 F HN -0.057 8.266 8.300 0.037 0.000 0.534 208 R N 1.394 121.401 120.500 -0.822 0.000 2.522 208 R HA -0.170 nan 4.340 nan 0.000 0.284 208 R C 0.114 176.204 176.300 -0.350 0.000 1.032 208 R CA -0.400 55.403 56.100 -0.495 0.000 1.049 208 R CB 0.271 30.240 30.300 -0.550 0.000 0.956 208 R HN -0.437 7.328 8.270 -1.233 -0.235 0.422 209 E N 5.017 125.006 120.200 -0.352 0.000 3.250 209 E HA -0.404 nan 4.350 nan 0.000 0.244 209 E C -1.076 175.030 176.600 -0.822 0.000 0.931 209 E CA 1.823 57.828 56.400 -0.659 0.000 0.954 209 E CB -0.253 28.951 29.700 -0.827 0.000 0.894 209 E HN 0.430 8.638 8.360 -0.254 0.000 0.560 210 Y N 0.413 120.417 120.300 -0.493 0.000 3.050 210 Y HA -0.315 nan 4.550 nan 0.000 0.134 210 Y C -1.218 174.597 175.900 -0.142 0.000 2.177 210 Y CA -1.010 56.787 58.100 -0.505 0.000 1.160 210 Y CB -2.712 35.288 38.460 -0.765 0.000 1.698 210 Y HN -0.181 7.738 8.280 -0.600 0.000 0.350 211 N N 1.613 120.347 118.700 0.057 0.000 2.416 211 N HA -0.033 nan 4.740 nan 0.000 0.271 211 N C 0.883 176.535 175.510 0.237 0.000 1.245 211 N CA 0.266 53.312 53.050 -0.006 0.000 0.940 211 N CB 0.285 38.489 38.487 -0.470 0.000 1.175 211 N HN -0.504 7.913 8.380 0.062 0.000 0.483 212 L N 6.651 128.049 121.223 0.293 0.000 2.021 212 L HA -0.508 nan 4.340 nan 0.000 0.215 212 L C 0.879 177.810 176.870 0.101 0.000 1.074 212 L CA 3.744 58.697 54.840 0.187 0.000 0.760 212 L CB -0.098 41.978 42.059 0.028 0.000 0.889 212 L HN 0.159 8.543 8.230 0.256 0.000 0.433 213 H N -1.832 117.266 119.070 0.047 0.000 2.387 213 H HA -0.348 nan 4.556 nan 0.000 0.299 213 H C 1.791 177.185 175.328 0.110 0.000 1.099 213 H CA 3.658 59.732 56.048 0.044 0.000 1.315 213 H CB -0.194 29.604 29.762 0.059 0.000 1.380 213 H HN 0.126 8.543 8.280 0.228 0.000 0.513 214 R N -1.334 119.150 120.500 -0.027 0.000 2.115 214 R HA -0.183 nan 4.340 nan 0.000 0.230 214 R C 2.551 178.926 176.300 0.125 0.000 1.111 214 R CA 2.494 58.596 56.100 0.004 0.000 0.976 214 R CB -0.751 29.661 30.300 0.186 0.000 0.870 214 R HN -0.480 7.856 8.270 0.111 0.000 0.445 215 V N -0.560 119.507 119.914 0.254 0.000 2.535 215 V HA -0.184 nan 4.120 nan 0.000 0.246 215 V C 1.488 177.760 176.094 0.297 0.000 1.045 215 V CA 3.614 66.110 62.300 0.326 0.000 1.058 215 V CB -0.798 31.316 31.823 0.484 0.000 0.689 215 V HN -0.620 7.734 8.190 0.274 0.000 0.461 216 A N -0.667 122.288 122.820 0.224 0.000 1.877 216 A HA -0.346 nan 4.320 nan 0.000 0.216 216 A C 1.619 179.249 177.584 0.077 0.000 1.186 216 A CA 3.586 55.739 52.037 0.193 0.000 0.620 216 A CB -0.859 18.147 19.000 0.010 0.000 0.822 216 A HN 0.369 8.605 8.150 0.143 0.000 0.443 217 A N -2.774 120.071 122.820 0.042 0.000 1.933 217 A HA -0.338 nan 4.320 nan 0.000 0.218 217 A C 1.728 179.467 177.584 0.258 0.000 1.175 217 A CA 3.014 55.100 52.037 0.082 0.000 0.628 217 A CB -0.830 18.100 19.000 -0.117 0.000 0.814 217 A HN -0.254 7.889 8.150 -0.011 0.000 0.444 218 H N -0.317 118.821 119.070 0.114 0.000 2.270 218 H HA -0.323 nan 4.556 nan 0.000 0.299 218 H C 2.351 177.674 175.328 -0.007 0.000 1.077 218 H CA 3.824 59.931 56.048 0.098 0.000 1.294 218 H CB 0.266 30.084 29.762 0.092 0.000 1.371 218 H HN -0.690 7.732 8.280 0.253 0.010 0.491 219 E N -1.441 118.867 120.200 0.180 0.000 2.070 219 E HA -0.372 nan 4.350 nan 0.000 0.197 219 E C 2.726 179.284 176.600 -0.070 0.000 1.004 219 E CA 2.564 59.011 56.400 0.079 0.000 0.805 219 E CB -0.431 29.233 29.700 -0.060 0.000 0.744 219 E HN -0.161 8.369 8.360 0.284 0.000 0.451 220 L N -2.458 118.693 121.223 -0.121 0.000 2.191 220 L HA -0.197 nan 4.340 nan 0.000 0.212 220 L C 2.274 178.934 176.870 -0.351 0.000 1.103 220 L CA 2.186 56.884 54.840 -0.236 0.000 0.769 220 L CB -0.897 40.904 42.059 -0.430 0.000 0.908 220 L HN 0.362 8.555 8.230 -0.061 0.000 0.438 221 G N -3.387 105.141 108.800 -0.453 0.000 2.422 221 G HA2 -0.293 nan 3.960 nan 0.000 0.218 221 G HA3 -0.293 nan 3.960 nan 0.000 0.218 221 G C 1.270 175.856 174.900 -0.524 0.000 1.140 221 G CA 2.034 46.599 45.100 -0.892 0.000 0.775 221 G HN -0.270 7.754 8.290 -0.222 0.133 0.545 222 H N 2.220 121.114 119.070 -0.294 0.000 2.363 222 H HA 0.008 nan 4.556 nan 0.000 0.301 222 H C 3.288 178.529 175.328 -0.145 0.000 1.074 222 H CA 2.323 58.240 56.048 -0.218 0.000 1.354 222 H CB -0.098 29.553 29.762 -0.185 0.000 1.397 222 H HN -0.297 7.644 8.280 -0.331 0.140 0.516 223 S N 0.136 115.864 115.700 0.046 0.000 2.469 223 S HA -0.232 nan 4.470 nan 0.000 0.238 223 S C 1.078 175.844 174.600 0.277 0.000 0.998 223 S CA 3.802 62.098 58.200 0.160 0.000 0.957 223 S CB -0.248 63.071 63.200 0.198 0.000 0.764 223 S HN -0.203 8.031 8.310 0.001 0.076 0.514 224 L N -3.834 117.464 121.223 0.125 0.000 2.513 224 L HA 0.052 nan 4.340 nan 0.000 0.222 224 L C 0.303 177.255 176.870 0.135 0.000 1.096 224 L CA 0.290 55.276 54.840 0.244 0.000 0.857 224 L CB 0.278 42.379 42.059 0.070 0.000 1.026 224 L HN -0.902 7.123 8.230 -0.049 0.176 0.469 225 G N -3.331 105.450 108.800 -0.031 0.000 2.183 225 G HA2 -0.326 nan 3.960 nan 0.000 0.168 225 G HA3 -0.326 nan 3.960 nan 0.000 0.168 225 G C -0.521 174.322 174.900 -0.095 0.000 1.008 225 G CA -0.620 44.428 45.100 -0.086 0.000 0.677 225 G HN -0.490 7.600 8.290 -0.050 0.171 0.498 226 L N 0.940 122.086 121.223 -0.128 0.000 2.397 226 L HA 0.158 nan 4.340 nan 0.000 0.271 226 L C -0.330 176.498 176.870 -0.069 0.000 1.148 226 L CA 0.233 54.984 54.840 -0.148 0.000 0.825 226 L CB 0.662 42.542 42.059 -0.298 0.000 1.117 226 L HN 0.033 8.164 8.230 -0.165 0.000 0.456 227 S N 3.076 118.739 115.700 -0.062 0.000 2.623 227 S HA 0.111 nan 4.470 nan 0.000 0.278 227 S C -0.655 173.934 174.600 -0.018 0.000 1.148 227 S CA -0.820 57.343 58.200 -0.061 0.000 1.028 227 S CB 0.928 64.099 63.200 -0.048 0.000 1.145 227 S HN 0.099 8.374 8.310 -0.059 0.000 0.523 228 H N -1.250 117.869 119.070 0.082 0.000 2.499 228 H HA 0.216 nan 4.556 nan 0.000 0.352 228 H C -1.823 173.546 175.328 0.068 0.000 1.237 228 H CA -0.448 55.648 56.048 0.080 0.000 1.343 228 H CB 1.740 31.553 29.762 0.085 0.000 1.578 228 H HN -0.061 8.201 8.280 -0.031 0.000 0.577 229 S N -1.490 114.366 115.700 0.259 0.000 2.621 229 S HA 0.325 nan 4.470 nan 0.000 0.302 229 S C 0.477 175.215 174.600 0.229 0.000 1.093 229 S CA -1.819 56.504 58.200 0.205 0.000 1.017 229 S CB 2.119 65.443 63.200 0.208 0.000 1.077 229 S HN -0.199 8.181 8.310 0.288 0.102 0.517 230 T N -1.660 113.016 114.554 0.204 0.000 3.051 230 T HA 0.168 nan 4.350 nan 0.000 0.255 230 T C 0.576 175.453 174.700 0.295 0.000 1.085 230 T CA 0.072 62.308 62.100 0.227 0.000 1.109 230 T CB 0.336 69.287 68.868 0.138 0.000 0.921 230 T HN 0.754 9.044 8.240 0.162 0.046 0.488 231 D N 3.765 124.287 120.400 0.203 0.000 2.412 231 D HA -0.091 nan 4.640 nan 0.000 0.257 231 D C 1.328 177.619 176.300 -0.016 0.000 1.217 231 D CA 0.591 54.644 54.000 0.088 0.000 0.897 231 D CB 0.803 41.643 40.800 0.066 0.000 1.132 231 D HN -0.393 8.090 8.370 0.189 -0.000 0.493 232 I N 6.747 127.160 120.570 -0.261 0.000 3.083 232 I HA -0.147 nan 4.170 nan 0.000 0.273 232 I C -0.711 175.111 176.117 -0.491 0.000 1.297 232 I CA 1.063 61.890 61.300 -0.788 0.000 1.452 232 I CB 0.355 38.010 38.000 -0.575 0.000 1.078 232 I HN 0.245 8.372 8.210 -0.138 0.000 0.484 233 G N -2.115 106.550 108.800 -0.224 0.000 3.044 233 G HA2 0.133 nan 3.960 nan 0.000 0.223 233 G HA3 0.133 nan 3.960 nan 0.000 0.223 233 G C -1.021 173.841 174.900 -0.064 0.000 1.123 233 G CA -1.052 43.966 45.100 -0.137 0.000 0.765 233 G HN -0.059 8.420 8.290 -0.162 -0.287 0.546 234 A N -0.660 122.156 122.820 -0.007 0.000 2.313 234 A HA 0.214 nan 4.320 nan 0.000 0.261 234 A C 0.562 178.207 177.584 0.101 0.000 1.090 234 A CA -0.836 51.236 52.037 0.058 0.000 0.807 234 A CB 1.632 20.697 19.000 0.108 0.000 1.055 234 A HN -0.687 7.434 8.150 -0.013 0.022 0.492 235 L N -0.494 120.796 121.223 0.110 0.000 2.240 235 L HA -0.042 nan 4.340 nan 0.000 0.211 235 L C 1.246 178.300 176.870 0.306 0.000 1.106 235 L CA 2.766 57.699 54.840 0.155 0.000 0.793 235 L CB 0.791 42.899 42.059 0.083 0.000 0.927 235 L HN 0.574 9.364 8.230 0.087 -0.508 0.446 236 M N -3.608 116.139 119.600 0.245 0.000 2.581 236 M HA 0.046 nan 4.480 nan 0.000 0.224 236 M C -0.470 176.049 176.300 0.365 0.000 1.171 236 M CA -2.364 53.053 55.300 0.195 0.000 0.993 236 M CB -2.573 30.062 32.600 0.058 0.000 1.685 236 M HN -0.501 8.179 8.290 0.208 -0.266 0.479 237 Y N 3.888 124.308 120.300 0.199 0.000 2.480 237 Y HA -0.166 nan 4.550 nan 0.000 0.338 237 Y C -1.226 174.655 175.900 -0.033 0.000 1.220 237 Y CA 0.125 58.270 58.100 0.075 0.000 1.430 237 Y CB 0.502 38.983 38.460 0.034 0.000 1.311 237 Y HN -0.846 7.596 8.280 0.421 0.091 0.575 238 P HA -0.098 nan 4.420 nan 0.000 0.225 238 P C -1.699 175.319 177.300 -0.470 0.000 1.148 238 P CA 1.222 63.823 63.100 -0.832 0.000 0.779 238 P CB 0.230 31.458 31.700 -0.785 0.000 0.780 239 S N -1.690 113.840 115.700 -0.284 0.000 2.600 239 S HA 0.117 nan 4.470 nan 0.000 0.300 239 S C -1.393 173.287 174.600 0.133 0.000 1.087 239 S CA -1.532 56.655 58.200 -0.021 0.000 0.965 239 S CB 2.067 65.303 63.200 0.060 0.000 1.089 239 S HN -0.778 7.314 8.310 -0.363 0.000 0.496 240 Y N 0.765 121.070 120.300 0.008 0.000 2.610 240 Y HA -0.196 nan 4.550 nan 0.000 0.332 240 Y C -1.000 174.987 175.900 0.144 0.000 1.201 240 Y CA 0.959 59.099 58.100 0.066 0.000 1.465 240 Y CB 0.581 39.083 38.460 0.071 0.000 1.283 240 Y HN 0.002 8.406 8.280 0.206 0.000 0.563 241 T N 5.478 119.776 114.554 -0.427 0.000 2.982 241 T HA 0.130 nan 4.350 nan 0.000 0.321 241 T C -2.717 171.763 174.700 -0.366 0.000 1.229 241 T CA -0.955 60.995 62.100 -0.249 0.000 1.044 241 T CB 2.575 71.387 68.868 -0.093 0.000 1.184 241 T HN 0.142 7.989 8.240 -0.655 0.000 0.477 242 F N 3.623 123.382 119.950 -0.319 0.000 2.659 242 F HA 0.379 nan 4.527 nan 0.000 0.342 242 F C -0.018 175.748 175.800 -0.058 0.000 1.168 242 F CA -1.269 56.614 58.000 -0.195 0.000 1.003 242 F CB 2.089 41.051 39.000 -0.064 0.000 1.267 242 F HN 0.086 8.412 8.300 0.043 0.000 0.463 243 S N 5.824 121.296 115.700 -0.380 0.000 2.603 243 S HA 0.055 nan 4.470 nan 0.000 0.220 243 S C 0.901 175.255 174.600 -0.410 0.000 0.967 243 S CA 0.360 58.382 58.200 -0.295 0.000 0.920 243 S CB 0.845 63.904 63.200 -0.234 0.000 0.773 243 S HN 0.831 8.894 8.310 -0.412 0.000 0.529 244 G N 0.210 108.458 108.800 -0.919 0.000 2.232 244 G HA2 -0.251 nan 3.960 nan 0.000 0.226 244 G HA3 -0.251 nan 3.960 nan 0.000 0.226 244 G C -1.379 173.110 174.900 -0.685 0.000 0.996 244 G CA -0.345 44.301 45.100 -0.756 0.000 0.626 244 G HN -0.093 7.172 8.290 -1.578 0.078 0.509 245 D N -0.906 119.128 120.400 -0.611 0.000 2.601 245 D HA 0.229 nan 4.640 nan 0.000 0.230 245 D C -2.348 173.794 176.300 -0.262 0.000 1.106 245 D CA -0.707 53.113 54.000 -0.300 0.000 0.873 245 D CB 3.080 43.779 40.800 -0.169 0.000 1.515 245 D HN -0.617 7.294 8.370 -0.620 0.088 0.468 246 V N 3.361 123.222 119.914 -0.088 0.000 2.380 246 V HA 0.376 nan 4.120 nan 0.000 0.272 246 V C -1.914 174.139 176.094 -0.069 0.000 1.011 246 V CA -1.271 60.984 62.300 -0.075 0.000 0.826 246 V CB 0.152 31.927 31.823 -0.080 0.000 1.040 246 V HN 0.208 8.386 8.190 -0.019 0.000 0.441 247 Q N 4.369 124.109 119.800 -0.100 0.000 2.375 247 Q HA 0.353 nan 4.340 nan 0.000 0.271 247 Q C -0.988 174.930 176.000 -0.136 0.000 1.074 247 Q CA -1.661 54.074 55.803 -0.112 0.000 0.808 247 Q CB 3.376 32.066 28.738 -0.079 0.000 1.327 247 Q HN 0.125 8.331 8.270 -0.106 0.000 0.441 248 L N 1.319 122.430 121.223 -0.186 0.000 2.499 248 L HA 0.089 nan 4.340 nan 0.000 0.273 248 L C -1.139 175.684 176.870 -0.077 0.000 1.195 248 L CA 0.447 55.181 54.840 -0.176 0.000 0.882 248 L CB -0.016 41.897 42.059 -0.244 0.000 1.133 248 L HN 0.278 8.385 8.230 -0.206 0.000 0.483 249 A N 3.218 126.018 122.820 -0.034 0.000 2.259 249 A HA 0.226 nan 4.320 nan 0.000 0.278 249 A C 0.097 177.689 177.584 0.015 0.000 1.107 249 A CA -1.124 50.907 52.037 -0.010 0.000 0.828 249 A CB 1.502 20.503 19.000 0.002 0.000 1.111 249 A HN 0.262 8.701 8.150 -0.021 -0.302 0.498 250 Q N 0.346 120.156 119.800 0.018 0.000 2.135 250 Q HA -0.414 nan 4.340 nan 0.000 0.204 250 Q C 1.699 177.731 176.000 0.054 0.000 0.981 250 Q CA 4.035 59.857 55.803 0.031 0.000 0.856 250 Q CB -0.297 28.455 28.738 0.023 0.000 0.902 250 Q HN 0.607 8.882 8.270 0.008 0.000 0.425 251 D N -2.914 117.522 120.400 0.060 0.000 2.123 251 D HA -0.311 nan 4.640 nan 0.000 0.196 251 D C 2.179 178.547 176.300 0.113 0.000 0.992 251 D CA 3.904 57.952 54.000 0.081 0.000 0.833 251 D CB -0.598 40.255 40.800 0.088 0.000 0.954 251 D HN 0.386 8.779 8.370 0.049 0.007 0.455 252 D N -0.480 120.000 120.400 0.133 0.000 2.123 252 D HA -0.188 nan 4.640 nan 0.000 0.200 252 D C 2.565 179.021 176.300 0.259 0.000 0.976 252 D CA 3.172 57.310 54.000 0.231 0.000 0.831 252 D CB -0.006 40.922 40.800 0.213 0.000 0.974 252 D HN -0.668 7.672 8.370 0.101 0.090 0.469 253 I N 1.065 121.725 120.570 0.151 0.000 2.142 253 I HA -0.601 nan 4.170 nan 0.000 0.240 253 I C 1.701 177.904 176.117 0.143 0.000 1.078 253 I CA 4.200 65.584 61.300 0.140 0.000 1.343 253 I CB -0.013 38.032 38.000 0.075 0.000 1.046 253 I HN -0.124 8.146 8.210 0.100 0.000 0.405 254 D N -0.654 119.810 120.400 0.107 0.000 2.097 254 D HA -0.246 nan 4.640 nan 0.000 0.195 254 D C 2.902 179.254 176.300 0.087 0.000 0.989 254 D CA 3.592 57.643 54.000 0.085 0.000 0.827 254 D CB -0.637 40.201 40.800 0.063 0.000 0.966 254 D HN 0.288 8.609 8.370 0.095 0.107 0.456 255 G N -0.891 107.969 108.800 0.100 0.000 2.421 255 G HA2 -0.258 nan 3.960 nan 0.000 0.216 255 G HA3 -0.258 nan 3.960 nan 0.000 0.216 255 G C 1.324 176.270 174.900 0.078 0.000 1.171 255 G CA 1.808 46.952 45.100 0.074 0.000 0.775 255 G HN -0.066 8.293 8.290 0.115 0.000 0.543 256 I N 1.374 122.039 120.570 0.159 0.000 2.353 256 I HA -0.283 nan 4.170 nan 0.000 0.248 256 I C 1.114 177.365 176.117 0.223 0.000 1.119 256 I CA 1.270 62.696 61.300 0.209 0.000 1.417 256 I CB 0.157 38.374 38.000 0.361 0.000 1.078 256 I HN -0.375 7.966 8.210 0.218 0.000 0.421 257 Q N -1.077 118.834 119.800 0.186 0.000 2.224 257 Q HA -0.329 nan 4.340 nan 0.000 0.203 257 Q C 2.782 178.832 176.000 0.084 0.000 0.970 257 Q CA 3.150 59.044 55.803 0.151 0.000 0.865 257 Q CB -0.306 28.506 28.738 0.124 0.000 0.922 257 Q HN -0.091 8.289 8.270 0.183 0.000 0.445 258 A N -0.443 122.404 122.820 0.045 0.000 2.015 258 A HA -0.175 nan 4.320 nan 0.000 0.219 258 A C 0.676 178.221 177.584 -0.065 0.000 1.163 258 A CA 2.656 54.691 52.037 -0.003 0.000 0.646 258 A CB -0.571 18.424 19.000 -0.009 0.000 0.806 258 A HN -0.222 7.942 8.150 0.060 0.023 0.448 259 I N -4.404 116.089 120.570 -0.128 0.000 2.429 259 I HA -0.207 nan 4.170 nan 0.000 0.247 259 I C 1.507 177.356 176.117 -0.447 0.000 1.099 259 I CA 2.802 63.873 61.300 -0.381 0.000 1.422 259 I CB 1.064 38.659 38.000 -0.674 0.000 1.112 259 I HN -0.802 7.235 8.210 -0.059 0.137 0.430 260 Y N -4.154 116.175 120.300 0.049 0.000 2.442 260 Y HA -0.051 nan 4.550 nan 0.000 0.250 260 Y C -0.138 175.791 175.900 0.049 0.000 1.113 260 Y CA 0.096 58.230 58.100 0.056 0.000 1.273 260 Y CB 1.320 39.826 38.460 0.076 0.000 1.138 260 Y HN -0.407 7.925 8.280 0.086 0.000 0.522 261 G N -1.255 107.647 108.800 0.170 0.000 2.662 261 G HA2 -0.255 nan 3.960 nan 0.000 0.686 261 G HA3 -0.255 nan 3.960 nan 0.000 0.686 261 G C -2.182 172.794 174.900 0.128 0.000 1.271 261 G CA -0.645 44.527 45.100 0.119 0.000 0.816 261 G HN -0.514 7.744 8.290 0.140 0.116 0.608 262 R N -2.213 118.342 120.500 0.092 0.000 2.532 262 R HA 0.202 nan 4.340 nan 0.000 0.272 262 R C -0.942 175.401 176.300 0.070 0.000 1.032 262 R CA -1.422 54.729 56.100 0.086 0.000 1.089 262 R CB 1.708 32.048 30.300 0.068 0.000 1.098 262 R HN 0.150 8.465 8.270 0.075 0.000 0.526 263 S N 0.830 116.570 115.700 0.067 0.000 2.593 263 S HA -0.121 nan 4.470 nan 0.000 0.269 263 S C -0.377 174.246 174.600 0.038 0.000 1.334 263 S CA -0.238 57.992 58.200 0.050 0.000 1.015 263 S CB 0.792 64.022 63.200 0.051 0.000 0.912 263 S HN 0.146 8.439 8.310 0.075 0.062 0.541 264 Q N 4.046 123.864 119.800 0.029 0.000 2.304 264 Q HA 0.013 nan 4.340 nan 0.000 0.204 264 Q C 0.067 176.080 176.000 0.021 0.000 0.936 264 Q CA 0.764 56.581 55.803 0.023 0.000 0.878 264 Q CB 0.440 29.190 28.738 0.019 0.000 0.983 264 Q HN 0.457 8.742 8.270 0.026 0.000 0.516 265 N N 1.860 120.572 118.700 0.020 0.000 2.525 265 N HA 0.256 nan 4.740 nan 0.000 0.271 265 N C -2.205 173.316 175.510 0.020 0.000 1.194 265 N CA -1.155 51.906 53.050 0.018 0.000 0.964 265 N CB -0.290 38.206 38.487 0.016 0.000 1.126 265 N HN -0.352 8.040 8.380 0.020 0.000 0.452 266 P HA -0.023 nan 4.420 nan 0.000 0.296 266 P C -1.166 176.144 177.300 0.017 0.000 1.295 266 P CA -0.607 62.502 63.100 0.016 0.000 0.754 266 P CB 0.565 32.273 31.700 0.013 0.000 1.311 267 V N -5.401 114.521 119.914 0.014 0.000 2.483 267 V HA 0.315 nan 4.120 nan 0.000 0.297 267 V C -1.330 174.771 176.094 0.011 0.000 1.027 267 V CA -1.142 61.166 62.300 0.013 0.000 0.855 267 V CB 0.857 32.686 31.823 0.010 0.000 0.995 267 V HN -0.078 8.119 8.190 0.012 0.000 0.424 268 Q N 0.000 119.808 119.800 0.013 0.000 2.315 268 Q HA 0.000 nan 4.340 nan 0.000 0.214 268 Q CA 0.000 55.810 55.803 0.013 0.000 1.022 268 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 268 Q HN 0.000 8.279 8.270 0.016 0.000 0.481