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 1sv0_1_C DATA FIRST_RESID 94 DATA SEQUENCE PLGSDGLPLD PRDWTRADVW KWLINMAVSE GLEVTAELPQ KFPMNGKALC DATA SEQUENCE LMSLDMYLCR VPVGGKMLYR DFRVRLARAM SR 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 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P C 0.000 177.327 177.300 0.044 0.000 1.155 94 P CA 0.000 63.117 63.100 0.028 0.000 0.800 94 P CB 0.000 31.711 31.700 0.018 0.000 0.726 95 L N 0.826 122.074 121.223 0.042 0.000 2.334 95 L HA 0.863 5.211 4.340 0.015 0.000 0.270 95 L C 1.199 178.099 176.870 0.050 0.000 1.018 95 L CA -0.704 54.169 54.840 0.054 0.000 0.811 95 L CB 1.747 43.829 42.059 0.038 0.000 1.271 95 L HN 0.562 nan 8.230 nan 0.000 0.443 96 G N -0.703 108.137 108.800 0.065 0.000 2.537 96 G HA2 0.219 4.188 3.960 0.015 0.000 0.297 96 G HA3 0.219 4.188 3.960 0.015 0.000 0.297 96 G C 0.819 175.745 174.900 0.045 0.000 1.310 96 G CA 0.059 45.194 45.100 0.058 0.000 1.027 96 G HN 0.629 nan 8.290 nan 0.000 0.505 97 S N -0.176 115.549 115.700 0.041 0.000 2.380 97 S HA -0.225 4.254 4.470 0.015 0.000 0.229 97 S C 1.891 176.510 174.600 0.031 0.000 1.043 97 S CA 2.433 60.652 58.200 0.032 0.000 1.038 97 S CB -0.512 62.707 63.200 0.031 0.000 0.872 97 S HN 0.685 nan 8.310 nan 0.000 0.456 98 D N -0.562 119.863 120.400 0.042 0.000 2.378 98 D HA 0.199 4.848 4.640 0.015 0.000 0.227 98 D C 1.343 177.652 176.300 0.015 0.000 1.012 98 D CA 0.957 54.977 54.000 0.034 0.000 0.905 98 D CB -0.922 39.911 40.800 0.055 0.000 0.895 98 D HN 0.585 nan 8.370 nan 0.000 0.532 99 G N -0.429 108.379 108.800 0.014 0.000 2.195 99 G HA2 -0.251 3.718 3.960 0.015 0.000 0.246 99 G HA3 -0.251 3.718 3.960 0.015 0.000 0.246 99 G C 0.028 174.915 174.900 -0.022 0.000 0.984 99 G CA 0.192 45.290 45.100 -0.003 0.000 0.633 99 G HN 0.408 nan 8.290 nan 0.000 0.525 100 L N 1.889 123.102 121.223 -0.017 0.000 2.307 100 L HA 0.454 4.802 4.340 0.015 0.000 0.282 100 L C -1.946 175.002 176.870 0.130 0.000 1.051 100 L CA -2.323 52.484 54.840 -0.055 0.000 0.804 100 L CB 1.380 43.345 42.059 -0.157 0.000 1.197 100 L HN -0.136 nan 8.230 nan 0.000 0.431 101 P HA 0.028 nan 4.420 nan 0.000 0.265 101 P C 0.821 178.319 177.300 0.329 0.000 1.193 101 P CA -0.006 63.258 63.100 0.273 0.000 0.765 101 P CB 0.614 32.504 31.700 0.318 0.000 0.823 102 L N 0.588 121.896 121.223 0.141 0.000 2.079 102 L HA -0.127 4.222 4.340 0.015 0.000 0.210 102 L C 1.220 178.057 176.870 -0.055 0.000 1.081 102 L CA 1.431 56.305 54.840 0.056 0.000 0.752 102 L CB -0.481 41.586 42.059 0.014 0.000 0.896 102 L HN 0.406 nan 8.230 nan 0.000 0.433 103 D N -0.307 120.043 120.400 -0.083 0.000 2.396 103 D HA 0.139 4.787 4.640 0.015 0.000 0.225 103 D C -1.756 174.266 176.300 -0.464 0.000 1.121 103 D CA -2.180 51.681 54.000 -0.233 0.000 0.853 103 D CB 1.710 42.424 40.800 -0.143 0.000 1.043 103 D HN -0.136 nan 8.370 nan 0.000 0.500 104 P HA -0.089 nan 4.420 nan 0.000 0.220 104 P C 0.984 177.787 177.300 -0.828 0.000 1.144 104 P CA 0.919 62.983 63.100 -1.727 0.000 0.800 104 P CB 0.271 30.824 31.700 -1.913 0.000 0.772 105 R N -0.808 119.433 120.500 -0.432 0.000 2.235 105 R HA -0.041 4.308 4.340 0.015 0.000 0.213 105 R C 0.839 177.106 176.300 -0.056 0.000 1.059 105 R CA 0.863 56.865 56.100 -0.162 0.000 0.997 105 R CB -0.385 29.840 30.300 -0.125 0.000 0.884 105 R HN 0.230 nan 8.270 nan 0.000 0.462 106 D N -1.032 119.338 120.400 -0.049 0.000 2.339 106 D HA -0.034 4.615 4.640 0.015 0.000 0.217 106 D C -0.245 176.201 176.300 0.243 0.000 1.050 106 D CA 0.228 54.276 54.000 0.081 0.000 0.856 106 D CB 0.108 40.955 40.800 0.079 0.000 0.922 106 D HN 0.042 nan 8.370 nan 0.000 0.518 107 W N 2.926 124.236 121.300 0.017 0.000 2.251 107 W HA 0.130 4.800 4.660 0.017 0.000 0.327 107 W C 1.392 177.934 176.519 0.039 0.000 1.361 107 W CA -0.892 56.474 57.345 0.035 0.000 1.234 107 W CB -0.234 29.262 29.460 0.060 0.000 1.212 107 W HN -0.204 nan 8.180 nan 0.000 0.557 108 T N -0.278 114.400 114.554 0.207 0.000 2.814 108 T HA 0.298 4.657 4.350 0.015 0.000 0.284 108 T C 1.363 176.116 174.700 0.088 0.000 0.998 108 T CA -0.561 61.600 62.100 0.102 0.000 0.935 108 T CB 1.129 70.012 68.868 0.026 0.000 1.167 108 T HN 0.485 nan 8.240 nan 0.000 0.545 109 R N -0.196 120.305 120.500 0.002 0.000 2.092 109 R HA -0.001 4.348 4.340 0.015 0.000 0.231 109 R C 2.560 178.758 176.300 -0.169 0.000 1.119 109 R CA 1.327 57.394 56.100 -0.056 0.000 0.970 109 R CB -1.056 29.134 30.300 -0.184 0.000 0.864 109 R HN 0.779 nan 8.270 nan 0.000 0.440 110 A N 1.319 124.018 122.820 -0.201 0.000 1.908 110 A HA -0.216 4.113 4.320 0.015 0.000 0.218 110 A C 1.642 179.195 177.584 -0.051 0.000 1.181 110 A CA 1.992 53.923 52.037 -0.175 0.000 0.627 110 A CB -0.577 18.343 19.000 -0.134 0.000 0.818 110 A HN 0.415 nan 8.150 nan 0.000 0.445 111 D N -0.283 120.069 120.400 -0.079 0.000 2.097 111 D HA -0.100 4.548 4.640 0.015 0.000 0.195 111 D C 2.122 178.302 176.300 -0.200 0.000 0.989 111 D CA 1.458 55.316 54.000 -0.236 0.000 0.827 111 D CB -0.575 39.981 40.800 -0.407 0.000 0.966 111 D HN 0.212 nan 8.370 nan 0.000 0.456 112 V N 0.521 120.478 119.914 0.072 0.000 2.282 112 V HA -0.250 3.878 4.120 0.015 0.000 0.249 112 V C 2.238 178.595 176.094 0.439 0.000 1.057 112 V CA 1.500 64.006 62.300 0.344 0.000 1.032 112 V CB -0.577 31.526 31.823 0.468 0.000 0.645 112 V HN 0.238 nan 8.190 nan 0.000 0.447 113 W N 0.540 121.877 121.300 0.061 0.000 2.358 113 W HA -0.090 4.577 4.660 0.011 0.000 0.303 113 W C 2.544 179.051 176.519 -0.020 0.000 1.208 113 W CA 1.256 58.617 57.345 0.027 0.000 1.274 113 W CB -0.764 28.711 29.460 0.026 0.000 1.138 113 W HN 0.171 nan 8.180 nan 0.000 0.515 114 K N -1.386 119.127 120.400 0.188 0.000 2.057 114 K HA -0.215 4.113 4.320 0.015 0.000 0.207 114 K C 1.857 178.474 176.600 0.029 0.000 1.049 114 K CA 1.749 58.072 56.287 0.060 0.000 0.931 114 K CB -0.801 31.695 32.500 -0.007 0.000 0.714 114 K HN 0.151 nan 8.250 nan 0.000 0.440 115 W N 1.526 122.711 121.300 -0.192 0.000 2.363 115 W HA -0.142 4.528 4.660 0.017 0.000 0.296 115 W C 1.220 177.694 176.519 -0.074 0.000 1.212 115 W CA 1.179 58.416 57.345 -0.179 0.000 1.260 115 W CB -0.243 29.038 29.460 -0.299 0.000 1.131 115 W HN -0.062 nan 8.180 nan 0.000 0.530 116 L N 0.202 121.268 121.223 -0.262 0.000 2.056 116 L HA -0.217 4.132 4.340 0.015 0.000 0.207 116 L C 2.531 179.180 176.870 -0.369 0.000 1.078 116 L CA 1.458 55.975 54.840 -0.539 0.000 0.749 116 L CB -0.805 41.015 42.059 -0.398 0.000 0.901 116 L HN -0.010 nan 8.230 nan 0.000 0.433 117 I N -0.098 120.350 120.570 -0.204 0.000 2.226 117 I HA -0.297 3.882 4.170 0.015 0.000 0.245 117 I C 2.214 178.245 176.117 -0.143 0.000 1.100 117 I CA 1.086 62.301 61.300 -0.142 0.000 1.374 117 I CB -0.401 37.560 38.000 -0.065 0.000 1.057 117 I HN 0.350 nan 8.210 nan 0.000 0.413 118 N N 0.448 119.064 118.700 -0.139 0.000 2.120 118 N HA -0.151 4.598 4.740 0.015 0.000 0.188 118 N C 1.815 177.230 175.510 -0.158 0.000 1.024 118 N CA 1.322 54.307 53.050 -0.108 0.000 0.852 118 N CB -0.219 38.239 38.487 -0.048 0.000 1.003 118 N HN 0.228 nan 8.380 nan 0.000 0.424 119 M N 0.640 120.057 119.600 -0.306 0.000 2.159 119 M HA 0.008 4.497 4.480 0.015 0.000 0.263 119 M C 2.141 178.313 176.300 -0.213 0.000 1.063 119 M CA 0.777 55.887 55.300 -0.317 0.000 1.110 119 M CB -1.206 31.033 32.600 -0.602 0.000 1.374 119 M HN 0.097 nan 8.290 nan 0.000 0.411 120 A N -0.182 122.511 122.820 -0.212 0.000 1.877 120 A HA -0.090 4.239 4.320 0.015 0.000 0.216 120 A C 2.426 179.953 177.584 -0.096 0.000 1.186 120 A CA 1.795 53.747 52.037 -0.142 0.000 0.620 120 A CB -0.964 17.955 19.000 -0.136 0.000 0.822 120 A HN 0.292 nan 8.150 nan 0.000 0.443 121 V N -0.441 119.419 119.914 -0.089 0.000 2.295 121 V HA -0.211 3.918 4.120 0.015 0.000 0.246 121 V C 2.826 178.891 176.094 -0.048 0.000 1.049 121 V CA 2.316 64.581 62.300 -0.058 0.000 1.024 121 V CB -0.797 30.997 31.823 -0.049 0.000 0.648 121 V HN 0.674 nan 8.190 nan 0.000 0.447 122 S N -0.410 115.257 115.700 -0.054 0.000 2.356 122 S HA -0.204 4.275 4.470 0.015 0.000 0.223 122 S C 1.840 176.420 174.600 -0.033 0.000 1.032 122 S CA 1.514 59.692 58.200 -0.036 0.000 1.005 122 S CB -0.262 62.919 63.200 -0.032 0.000 0.867 122 S HN 0.625 nan 8.310 nan 0.000 0.449 123 E N 0.178 120.349 120.200 -0.048 0.000 2.502 123 E HA 0.152 4.511 4.350 0.015 0.000 0.194 123 E C 1.215 177.795 176.600 -0.033 0.000 1.062 123 E CA 0.580 56.957 56.400 -0.038 0.000 0.867 123 E CB -0.280 29.391 29.700 -0.048 0.000 0.888 123 E HN 0.667 nan 8.360 nan 0.000 0.510 124 G N 1.654 110.433 108.800 -0.035 0.000 2.246 124 G HA2 -0.286 3.683 3.960 0.015 0.000 0.273 124 G HA3 -0.286 3.683 3.960 0.015 0.000 0.273 124 G C 0.068 174.949 174.900 -0.031 0.000 1.055 124 G CA 0.269 45.352 45.100 -0.029 0.000 0.851 124 G HN 0.193 nan 8.290 nan 0.000 0.500 125 L N -0.408 120.790 121.223 -0.042 0.000 2.334 125 L HA 0.481 4.829 4.340 0.015 0.000 0.275 125 L C 1.010 177.853 176.870 -0.045 0.000 1.036 125 L CA -0.947 53.868 54.840 -0.042 0.000 0.807 125 L CB 1.386 43.414 42.059 -0.053 0.000 1.231 125 L HN 0.268 nan 8.230 nan 0.000 0.438 126 E N 0.931 121.108 120.200 -0.038 0.000 2.529 126 E HA 0.027 4.385 4.350 0.015 0.000 0.259 126 E C -0.997 175.574 176.600 -0.050 0.000 0.966 126 E CA -0.286 56.091 56.400 -0.037 0.000 0.937 126 E CB 0.849 30.530 29.700 -0.031 0.000 0.923 126 E HN 0.239 nan 8.360 nan 0.000 0.468 127 V N 5.094 124.979 119.914 -0.049 0.000 2.372 127 V HA 0.126 4.255 4.120 0.015 0.000 0.261 127 V C 0.459 176.520 176.094 -0.055 0.000 1.055 127 V CA 0.073 62.338 62.300 -0.059 0.000 0.930 127 V CB 0.945 32.738 31.823 -0.050 0.000 1.031 127 V HN 0.625 nan 8.190 nan 0.000 0.479 128 T N 3.584 118.096 114.554 -0.070 0.000 2.907 128 T HA 0.613 4.972 4.350 0.015 0.000 0.292 128 T C 1.031 175.675 174.700 -0.093 0.000 1.043 128 T CA 0.223 62.283 62.100 -0.066 0.000 1.003 128 T CB 1.929 70.763 68.868 -0.057 0.000 1.084 128 T HN 0.650 nan 8.240 nan 0.000 0.483 129 A N 2.341 125.115 122.820 -0.077 0.000 2.067 129 A HA 0.062 4.391 4.320 0.015 0.000 0.219 129 A C 1.714 179.210 177.584 -0.147 0.000 1.158 129 A CA 1.564 53.543 52.037 -0.097 0.000 0.661 129 A CB -0.545 18.433 19.000 -0.038 0.000 0.801 129 A HN 0.914 nan 8.150 nan 0.000 0.452 130 E N -0.513 119.622 120.200 -0.109 0.000 2.208 130 E HA -0.070 4.289 4.350 0.015 0.000 0.193 130 E C 1.753 178.275 176.600 -0.129 0.000 0.988 130 E CA 0.731 57.068 56.400 -0.104 0.000 0.828 130 E CB -0.257 29.405 29.700 -0.062 0.000 0.763 130 E HN 0.516 nan 8.360 nan 0.000 0.478 131 L N 1.893 123.036 121.223 -0.134 0.000 1.970 131 L HA -0.121 4.228 4.340 0.015 0.000 0.212 131 L C -0.866 175.918 176.870 -0.144 0.000 1.071 131 L CA 2.078 56.861 54.840 -0.096 0.000 0.751 131 L CB -0.965 41.023 42.059 -0.119 0.000 0.889 131 L HN 0.094 nan 8.230 nan 0.000 0.432 132 P HA -0.203 nan 4.420 nan 0.000 0.220 132 P C 1.268 178.066 177.300 -0.836 0.000 1.148 132 P CA 1.445 63.960 63.100 -0.975 0.000 0.803 132 P CB -0.153 30.479 31.700 -1.779 0.000 0.782 133 Q N -0.252 119.237 119.800 -0.519 0.000 2.364 133 Q HA -0.095 4.254 4.340 0.015 0.000 0.209 133 Q C 1.840 177.816 176.000 -0.040 0.000 0.977 133 Q CA 0.891 56.606 55.803 -0.147 0.000 0.885 133 Q CB -0.198 28.494 28.738 -0.077 0.000 0.941 133 Q HN 0.254 nan 8.270 nan 0.000 0.464 134 K N -0.183 120.168 120.400 -0.082 0.000 2.432 134 K HA -0.001 4.328 4.320 0.015 0.000 0.196 134 K C -0.041 176.306 176.600 -0.422 0.000 1.038 134 K CA 0.594 56.739 56.287 -0.237 0.000 0.986 134 K CB 0.370 32.679 32.500 -0.318 0.000 0.782 134 K HN 0.132 nan 8.250 nan 0.000 0.485 135 F N 1.893 121.837 119.950 -0.010 0.000 2.523 135 F HA 0.222 4.755 4.527 0.011 0.000 0.322 135 F C -2.142 173.858 175.800 0.334 0.000 1.361 135 F CA -2.320 55.739 58.000 0.099 0.000 1.151 135 F CB 1.283 40.340 39.000 0.094 0.000 1.391 135 F HN -0.173 nan 8.300 nan 0.000 0.566 136 P HA 0.159 nan 4.420 nan 0.000 0.225 136 P C -0.605 176.840 177.300 0.242 0.000 1.813 136 P CA 0.304 63.649 63.100 0.409 0.000 1.013 136 P CB 0.051 31.911 31.700 0.266 0.000 1.961 137 M N -0.011 119.756 119.600 0.278 0.000 2.880 137 M HA 0.507 4.996 4.480 0.015 0.000 0.269 137 M C -1.320 175.092 176.300 0.187 0.000 1.248 137 M CA -1.014 54.390 55.300 0.173 0.000 0.821 137 M CB 1.602 34.288 32.600 0.142 0.000 1.650 137 M HN -0.207 nan 8.290 nan 0.000 0.479 138 N N 0.357 119.142 118.700 0.141 0.000 2.566 138 N HA 0.535 5.284 4.740 0.015 0.000 0.299 138 N C 0.793 176.422 175.510 0.199 0.000 1.277 138 N CA -0.030 53.124 53.050 0.173 0.000 0.965 138 N CB -0.148 38.417 38.487 0.129 0.000 1.142 138 N HN 0.881 nan 8.380 nan 0.000 0.596 139 G N -0.393 108.572 108.800 0.275 0.000 2.422 139 G HA2 -0.253 3.715 3.960 0.015 0.000 0.218 139 G HA3 -0.253 3.715 3.960 0.015 0.000 0.218 139 G C 1.191 176.186 174.900 0.159 0.000 1.146 139 G CA 0.588 45.850 45.100 0.270 0.000 0.769 139 G HN 0.597 nan 8.290 nan 0.000 0.547 140 K N 0.516 120.982 120.400 0.110 0.000 2.063 140 K HA -0.068 4.260 4.320 0.015 0.000 0.208 140 K C 2.939 179.574 176.600 0.059 0.000 1.048 140 K CA 1.138 57.468 56.287 0.072 0.000 0.928 140 K CB -0.240 32.292 32.500 0.054 0.000 0.713 140 K HN 0.293 nan 8.250 nan 0.000 0.442 141 A N 1.095 123.946 122.820 0.052 0.000 1.898 141 A HA -0.137 4.191 4.320 0.015 0.000 0.216 141 A C 2.036 179.610 177.584 -0.016 0.000 1.181 141 A CA 1.098 53.152 52.037 0.028 0.000 0.620 141 A CB -0.412 18.614 19.000 0.043 0.000 0.819 141 A HN 0.118 nan 8.150 nan 0.000 0.442 142 L N -0.347 120.825 121.223 -0.085 0.000 2.083 142 L HA -0.181 4.167 4.340 0.015 0.000 0.209 142 L C 2.576 179.312 176.870 -0.222 0.000 1.083 142 L CA 1.431 56.071 54.840 -0.333 0.000 0.752 142 L CB -0.932 40.591 42.059 -0.893 0.000 0.899 142 L HN 0.523 nan 8.230 nan 0.000 0.433 143 C N -1.192 118.122 119.300 0.024 0.000 2.411 143 C HA -0.141 4.327 4.460 0.015 0.000 0.279 143 C C 2.474 177.543 174.990 0.130 0.000 1.288 143 C CA 0.291 59.427 59.018 0.196 0.000 1.764 143 C CB -0.912 26.923 27.740 0.160 0.000 1.974 143 C HN 0.403 nan 8.230 nan 0.000 0.498 144 L N -0.520 120.749 121.223 0.078 0.000 2.492 144 L HA 0.143 4.492 4.340 0.015 0.000 0.223 144 L C 1.157 178.082 176.870 0.092 0.000 1.132 144 L CA 1.020 55.904 54.840 0.074 0.000 0.850 144 L CB -0.735 41.349 42.059 0.043 0.000 0.966 144 L HN 0.345 nan 8.230 nan 0.000 0.454 145 M N 0.248 119.907 119.600 0.098 0.000 2.188 145 M HA 0.138 4.627 4.480 0.015 0.000 0.354 145 M C 0.727 177.232 176.300 0.342 0.000 1.342 145 M CA 0.051 55.427 55.300 0.127 0.000 1.117 145 M CB 0.738 33.294 32.600 -0.072 0.000 1.670 145 M HN 0.206 nan 8.290 nan 0.000 0.466 146 S N 2.565 118.407 115.700 0.236 0.000 2.632 146 S HA 0.220 4.699 4.470 0.015 0.000 0.267 146 S C 0.782 175.486 174.600 0.175 0.000 1.276 146 S CA -0.949 57.373 58.200 0.204 0.000 0.998 146 S CB 1.225 64.472 63.200 0.078 0.000 0.953 146 S HN 0.754 nan 8.310 nan 0.000 0.547 147 L N 0.860 121.903 121.223 -0.299 0.000 2.043 147 L HA -0.149 4.199 4.340 0.015 0.000 0.212 147 L C 2.083 178.923 176.870 -0.050 0.000 1.075 147 L CA 2.266 56.790 54.840 -0.526 0.000 0.752 147 L CB -1.147 40.403 42.059 -0.847 0.000 0.891 147 L HN 0.955 nan 8.230 nan 0.000 0.432 148 D N -0.591 119.782 120.400 -0.045 0.000 2.158 148 D HA -0.255 4.393 4.640 0.015 0.000 0.197 148 D C 2.020 178.344 176.300 0.040 0.000 0.995 148 D CA 1.914 55.914 54.000 -0.001 0.000 0.846 148 D CB 0.016 40.809 40.800 -0.012 0.000 0.941 148 D HN 0.499 nan 8.370 nan 0.000 0.456 149 M N -1.192 118.447 119.600 0.065 0.000 2.349 149 M HA -0.107 4.382 4.480 0.015 0.000 0.266 149 M C 1.855 178.162 176.300 0.012 0.000 1.076 149 M CA 0.687 55.990 55.300 0.006 0.000 1.126 149 M CB -0.140 32.440 32.600 -0.034 0.000 1.392 149 M HN 0.028 nan 8.290 nan 0.000 0.440 150 Y N 0.556 120.907 120.300 0.086 0.000 2.184 150 Y HA -0.082 4.476 4.550 0.013 0.000 0.290 150 Y C 2.126 178.096 175.900 0.116 0.000 1.129 150 Y CA 1.279 59.496 58.100 0.195 0.000 1.144 150 Y CB -0.374 38.246 38.460 0.266 0.000 0.995 150 Y HN 0.064 nan 8.280 nan 0.000 0.513 151 L N -1.350 120.010 121.223 0.228 0.000 2.127 151 L HA -0.286 4.062 4.340 0.015 0.000 0.211 151 L C 2.630 179.537 176.870 0.062 0.000 1.089 151 L CA 1.125 56.036 54.840 0.118 0.000 0.757 151 L CB -0.730 41.366 42.059 0.061 0.000 0.899 151 L HN 0.421 nan 8.230 nan 0.000 0.434 152 C N 0.688 120.007 119.300 0.032 0.000 2.425 152 C HA -0.136 4.333 4.460 0.015 0.000 0.277 152 C C 3.010 177.974 174.990 -0.043 0.000 1.280 152 C CA 0.891 59.900 59.018 -0.016 0.000 1.744 152 C CB -0.721 26.996 27.740 -0.039 0.000 1.989 152 C HN 0.455 nan 8.230 nan 0.000 0.491 153 R N -0.189 120.271 120.500 -0.066 0.000 2.090 153 R HA 0.136 4.485 4.340 0.015 0.000 0.219 153 R C 0.296 176.592 176.300 -0.006 0.000 1.100 153 R CA 1.014 57.035 56.100 -0.130 0.000 0.991 153 R CB -0.085 29.968 30.300 -0.413 0.000 0.893 153 R HN 0.383 nan 8.270 nan 0.000 0.443 154 V N 3.083 123.055 119.914 0.095 0.000 2.380 154 V HA 0.156 4.285 4.120 0.015 0.000 0.268 154 V C -1.868 174.281 176.094 0.092 0.000 1.008 154 V CA -1.279 61.090 62.300 0.116 0.000 0.823 154 V CB 1.595 33.538 31.823 0.199 0.000 1.053 154 V HN 0.057 nan 8.190 nan 0.000 0.446 155 P HA -0.066 nan 4.420 nan 0.000 0.218 155 P C 0.561 177.883 177.300 0.036 0.000 1.149 155 P CA 1.087 64.210 63.100 0.038 0.000 0.817 155 P CB 0.602 32.313 31.700 0.019 0.000 0.785 156 V N 0.429 120.361 119.914 0.031 0.000 2.270 156 V HA 0.550 4.678 4.120 0.015 0.000 0.263 156 V C 1.389 177.498 176.094 0.026 0.000 1.066 156 V CA 0.505 62.818 62.300 0.022 0.000 0.857 156 V CB -0.188 31.641 31.823 0.010 0.000 1.099 156 V HN 0.425 nan 8.190 nan 0.000 0.476 157 G N 3.838 112.658 108.800 0.033 0.000 2.231 157 G HA2 -0.182 3.787 3.960 0.015 0.000 0.206 157 G HA3 -0.182 3.787 3.960 0.015 0.000 0.206 157 G C 1.020 175.956 174.900 0.059 0.000 0.996 157 G CA 0.181 45.299 45.100 0.029 0.000 0.645 157 G HN 0.964 nan 8.290 nan 0.000 0.498 158 G N 1.463 110.324 108.800 0.102 0.000 2.475 158 G HA2 -0.148 3.821 3.960 0.015 0.000 0.220 158 G HA3 -0.148 3.821 3.960 0.015 0.000 0.220 158 G C 1.620 176.609 174.900 0.148 0.000 1.125 158 G CA 1.950 47.163 45.100 0.187 0.000 0.755 158 G HN 0.997 nan 8.290 nan 0.000 0.565 159 K N -0.606 119.847 120.400 0.088 0.000 2.148 159 K HA 0.067 4.395 4.320 0.015 0.000 0.204 159 K C 2.241 178.896 176.600 0.092 0.000 1.050 159 K CA 1.118 57.450 56.287 0.075 0.000 0.942 159 K CB -0.237 32.293 32.500 0.051 0.000 0.724 159 K HN 0.117 nan 8.250 nan 0.000 0.446 160 M N 1.313 120.953 119.600 0.067 0.000 2.229 160 M HA 0.011 4.500 4.480 0.015 0.000 0.264 160 M C 2.110 178.459 176.300 0.083 0.000 1.063 160 M CA 1.232 56.568 55.300 0.061 0.000 1.114 160 M CB -0.827 31.790 32.600 0.028 0.000 1.387 160 M HN 0.192 nan 8.290 nan 0.000 0.420 161 L N -1.715 119.552 121.223 0.073 0.000 2.027 161 L HA -0.236 4.113 4.340 0.015 0.000 0.206 161 L C 2.604 179.578 176.870 0.174 0.000 1.074 161 L CA 1.391 56.323 54.840 0.154 0.000 0.745 161 L CB -1.069 41.092 42.059 0.170 0.000 0.898 161 L HN 0.168 nan 8.230 nan 0.000 0.433 162 Y N 1.060 121.109 120.300 -0.418 0.000 2.097 162 Y HA -0.312 4.243 4.550 0.008 0.000 0.282 162 Y C 2.925 178.737 175.900 -0.147 0.000 1.152 162 Y CA 1.832 59.500 58.100 -0.720 0.000 1.136 162 Y CB -0.305 37.759 38.460 -0.661 0.000 0.975 162 Y HN -0.030 nan 8.280 nan 0.000 0.498 163 R N 0.166 120.658 120.500 -0.013 0.000 2.083 163 R HA -0.229 4.120 4.340 0.015 0.000 0.237 163 R C 2.053 178.341 176.300 -0.020 0.000 1.137 163 R CA 2.284 58.367 56.100 -0.029 0.000 0.951 163 R CB -0.689 29.654 30.300 0.072 0.000 0.851 163 R HN 0.537 nan 8.270 nan 0.000 0.434 164 D N -0.972 119.500 120.400 0.121 0.000 2.117 164 D HA -0.201 4.448 4.640 0.015 0.000 0.197 164 D C 1.673 178.068 176.300 0.158 0.000 0.987 164 D CA 1.157 55.286 54.000 0.214 0.000 0.829 164 D CB -0.091 40.961 40.800 0.420 0.000 0.961 164 D HN 0.249 nan 8.370 nan 0.000 0.460 165 F N 0.647 120.608 119.950 0.018 0.000 2.134 165 F HA -0.053 4.480 4.527 0.011 0.000 0.299 165 F C 2.192 177.799 175.800 -0.321 0.000 1.097 165 F CA 0.998 58.831 58.000 -0.279 0.000 1.264 165 F CB -0.073 38.754 39.000 -0.288 0.000 1.001 165 F HN -0.183 nan 8.300 nan 0.000 0.479 166 R N 0.189 120.552 120.500 -0.229 0.000 2.091 166 R HA -0.122 4.227 4.340 0.015 0.000 0.238 166 R C 2.252 178.389 176.300 -0.271 0.000 1.136 166 R CA 1.509 57.428 56.100 -0.301 0.000 0.959 166 R CB -1.220 28.849 30.300 -0.385 0.000 0.856 166 R HN 0.260 nan 8.270 nan 0.000 0.437 167 V N 0.507 120.299 119.914 -0.204 0.000 2.295 167 V HA -0.264 3.865 4.120 0.015 0.000 0.246 167 V C 2.259 178.226 176.094 -0.212 0.000 1.049 167 V CA 1.984 64.192 62.300 -0.154 0.000 1.024 167 V CB -0.405 31.372 31.823 -0.077 0.000 0.648 167 V HN 0.293 nan 8.190 nan 0.000 0.447 168 R N -0.609 119.711 120.500 -0.299 0.000 2.081 168 R HA -0.157 4.191 4.340 0.015 0.000 0.235 168 R C 2.244 178.254 176.300 -0.483 0.000 1.131 168 R CA 1.592 57.462 56.100 -0.383 0.000 0.960 168 R CB -0.565 29.419 30.300 -0.525 0.000 0.856 168 R HN 0.380 nan 8.270 nan 0.000 0.436 169 L N 0.750 121.594 121.223 -0.631 0.000 2.017 169 L HA -0.078 4.270 4.340 0.015 0.000 0.208 169 L C 2.228 178.912 176.870 -0.310 0.000 1.073 169 L CA 1.939 56.454 54.840 -0.541 0.000 0.745 169 L CB -0.751 40.974 42.059 -0.556 0.000 0.894 169 L HN 0.140 nan 8.230 nan 0.000 0.432 170 A N 0.788 123.459 122.820 -0.247 0.000 1.859 170 A HA -0.302 4.026 4.320 0.015 0.000 0.217 170 A C 2.385 179.885 177.584 -0.140 0.000 1.198 170 A CA 2.466 54.407 52.037 -0.160 0.000 0.629 170 A CB -0.829 18.094 19.000 -0.128 0.000 0.830 170 A HN 0.661 nan 8.150 nan 0.000 0.446 171 R N -0.377 120.038 120.500 -0.142 0.000 2.127 171 R HA 0.036 4.385 4.340 0.015 0.000 0.238 171 R C 2.102 178.331 176.300 -0.118 0.000 1.134 171 R CA 1.616 57.649 56.100 -0.111 0.000 0.975 171 R CB -0.678 29.564 30.300 -0.098 0.000 0.865 171 R HN 0.351 nan 8.270 nan 0.000 0.447 172 A N 2.054 124.776 122.820 -0.164 0.000 1.873 172 A HA -0.049 4.280 4.320 0.015 0.000 0.215 172 A C 2.303 179.812 177.584 -0.125 0.000 1.186 172 A CA 1.518 53.460 52.037 -0.159 0.000 0.616 172 A CB -0.496 18.364 19.000 -0.232 0.000 0.823 172 A HN 0.359 nan 8.150 nan 0.000 0.442 173 M N 0.415 119.938 119.600 -0.129 0.000 2.530 173 M HA -0.071 4.417 4.480 0.015 0.000 0.261 173 M C 0.791 177.048 176.300 -0.072 0.000 1.067 173 M CA 0.716 55.958 55.300 -0.096 0.000 1.071 173 M CB -0.522 32.023 32.600 -0.092 0.000 1.405 173 M HN 0.215 nan 8.290 nan 0.000 0.478 174 S N 1.849 117.506 115.700 -0.071 0.000 3.227 174 S HA 0.088 4.567 4.470 0.015 0.000 0.249 174 S C 0.560 175.132 174.600 -0.046 0.000 1.322 174 S CA -0.179 57.989 58.200 -0.054 0.000 1.253 174 S CB -0.772 62.397 63.200 -0.052 0.000 1.076 174 S HN 0.460 nan 8.310 nan 0.000 0.471 175 R N 0.000 120.472 120.500 -0.046 0.000 2.786 175 R HA 0.000 4.349 4.340 0.015 0.000 0.208 175 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 175 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535