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 1ygh_1_B DATA FIRST_RESID 99 DATA SEQUENCE KIEFRVVNND NTKENMMVLT GLKNIFQKQL PKMPKEYIAR LVYDRSHLSM DATA SEQUENCE AVIRKPLTVV GGITYRPFDK REFAEIVFCA ISSTEQVRGY GAHLMNHLKD DATA SEQUENCE YVRNTSNIKY FLTYADNYAI GYFKKQGFTK EITLDKSIWM GYIKDYEGGT DATA SEQUENCE LMQCSMLPRI RYLD 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 99 K HA 0.000 nan 4.320 nan 0.000 0.191 99 K C 0.000 176.573 176.600 -0.045 0.000 0.988 99 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 99 K CB 0.000 32.513 32.500 0.022 0.000 1.064 100 I N 2.909 123.445 120.570 -0.057 0.000 2.406 100 I HA 0.388 4.556 4.170 -0.002 0.000 0.290 100 I C -0.982 174.982 176.117 -0.254 0.000 0.999 100 I CA -0.365 60.822 61.300 -0.187 0.000 1.124 100 I CB 1.372 39.270 38.000 -0.170 0.000 1.289 100 I HN 0.451 nan 8.210 nan 0.000 0.441 101 E N 6.184 126.163 120.200 -0.368 0.000 2.256 101 E HA 0.494 4.842 4.350 -0.002 0.000 0.267 101 E C -1.804 174.477 176.600 -0.532 0.000 0.892 101 E CA -0.516 55.709 56.400 -0.292 0.000 0.775 101 E CB 1.842 31.465 29.700 -0.130 0.000 1.207 101 E HN 0.283 nan 8.360 nan 0.000 0.420 102 F N 3.226 123.085 119.950 -0.151 0.000 2.325 102 F HA 0.410 4.935 4.527 -0.003 0.000 0.369 102 F C 0.489 176.249 175.800 -0.066 0.000 1.095 102 F CA -0.683 57.228 58.000 -0.148 0.000 1.082 102 F CB 1.171 40.011 39.000 -0.267 0.000 1.289 102 F HN 0.212 nan 8.300 nan 0.000 0.462 103 R N 2.617 123.132 120.500 0.025 0.000 2.562 103 R HA 0.730 5.069 4.340 -0.002 0.000 0.298 103 R C -1.569 174.714 176.300 -0.028 0.000 0.961 103 R CA -0.653 55.449 56.100 0.004 0.000 0.881 103 R CB 1.824 32.115 30.300 -0.016 0.000 1.159 103 R HN 0.428 nan 8.270 nan 0.000 0.450 104 V N 5.794 125.653 119.914 -0.090 0.000 2.383 104 V HA 0.339 4.458 4.120 -0.002 0.000 0.275 104 V C 0.221 176.300 176.094 -0.025 0.000 1.036 104 V CA -0.357 61.870 62.300 -0.121 0.000 0.889 104 V CB 1.183 32.764 31.823 -0.404 0.000 0.985 104 V HN 0.626 nan 8.190 nan 0.000 0.459 105 V N 2.905 122.822 119.914 0.004 0.000 3.158 105 V HA 0.873 4.992 4.120 -0.002 0.000 0.311 105 V C -0.907 175.205 176.094 0.030 0.000 1.181 105 V CA -0.775 61.538 62.300 0.022 0.000 1.054 105 V CB 2.510 34.346 31.823 0.022 0.000 1.085 105 V HN 0.935 nan 8.190 nan 0.000 0.446 106 N N 0.367 119.091 118.700 0.039 0.000 3.046 106 N HA 0.223 4.962 4.740 -0.002 0.000 0.243 106 N C -1.617 173.926 175.510 0.054 0.000 1.452 106 N CA -0.535 52.545 53.050 0.049 0.000 0.882 106 N CB 1.653 40.158 38.487 0.031 0.000 1.425 106 N HN 0.718 nan 8.380 nan 0.000 0.517 107 N N 0.793 119.536 118.700 0.072 0.000 2.498 107 N HA 0.023 4.761 4.740 -0.002 0.000 0.277 107 N C -0.550 174.977 175.510 0.028 0.000 1.208 107 N CA -0.024 53.056 53.050 0.050 0.000 1.029 107 N CB -0.440 38.092 38.487 0.074 0.000 1.403 107 N HN 0.532 nan 8.380 nan 0.000 0.500 108 D N 1.241 121.651 120.400 0.017 0.000 2.463 108 D HA 0.077 4.716 4.640 -0.002 0.000 0.224 108 D C -0.190 176.110 176.300 -0.000 0.000 1.174 108 D CA -0.504 53.503 54.000 0.013 0.000 0.829 108 D CB -0.646 40.164 40.800 0.017 0.000 0.993 108 D HN 0.299 nan 8.370 nan 0.000 0.497 109 N N -0.427 118.265 118.700 -0.013 0.000 2.776 109 N HA -0.162 4.577 4.740 -0.002 0.000 0.250 109 N C -0.844 174.649 175.510 -0.027 0.000 1.112 109 N CA 1.407 54.441 53.050 -0.026 0.000 0.733 109 N CB -1.414 37.062 38.487 -0.019 0.000 1.097 109 N HN 0.626 nan 8.380 nan 0.000 0.558 110 T N -3.990 110.549 114.554 -0.025 0.000 2.925 110 T HA 0.454 4.803 4.350 -0.002 0.000 0.285 110 T C 1.133 175.813 174.700 -0.034 0.000 1.021 110 T CA -0.843 61.243 62.100 -0.023 0.000 1.042 110 T CB 2.168 71.029 68.868 -0.012 0.000 1.037 110 T HN 0.022 nan 8.240 nan 0.000 0.481 111 K N 0.436 120.816 120.400 -0.033 0.000 2.057 111 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 111 K C 2.183 178.762 176.600 -0.035 0.000 1.050 111 K CA 1.463 57.727 56.287 -0.040 0.000 0.935 111 K CB -0.104 32.375 32.500 -0.035 0.000 0.715 111 K HN 0.857 nan 8.250 nan 0.000 0.439 112 E N 1.320 121.505 120.200 -0.026 0.000 2.051 112 E HA -0.211 4.137 4.350 -0.002 0.000 0.192 112 E C 1.704 178.292 176.600 -0.020 0.000 0.991 112 E CA 1.500 57.887 56.400 -0.022 0.000 0.799 112 E CB 0.061 29.751 29.700 -0.016 0.000 0.748 112 E HN 0.150 nan 8.360 nan 0.000 0.449 113 N N -0.148 118.543 118.700 -0.015 0.000 2.120 113 N HA -0.148 4.590 4.740 -0.002 0.000 0.188 113 N C 1.556 177.064 175.510 -0.004 0.000 1.024 113 N CA 1.365 54.412 53.050 -0.004 0.000 0.852 113 N CB -0.301 38.188 38.487 0.004 0.000 1.003 113 N HN 0.227 nan 8.380 nan 0.000 0.424 114 M N 0.079 119.660 119.600 -0.032 0.000 2.279 114 M HA 0.059 4.538 4.480 -0.002 0.000 0.264 114 M C 1.751 178.031 176.300 -0.032 0.000 1.062 114 M CA 1.168 56.430 55.300 -0.063 0.000 1.099 114 M CB -0.223 32.300 32.600 -0.129 0.000 1.394 114 M HN 0.121 nan 8.290 nan 0.000 0.426 115 M N -1.588 117.993 119.600 -0.031 0.000 2.099 115 M HA -0.195 4.284 4.480 -0.002 0.000 0.262 115 M C 1.894 178.181 176.300 -0.021 0.000 1.067 115 M CA 1.376 56.660 55.300 -0.028 0.000 1.124 115 M CB -0.343 32.237 32.600 -0.034 0.000 1.353 115 M HN 0.127 nan 8.290 nan 0.000 0.410 116 V N 0.717 120.619 119.914 -0.019 0.000 2.261 116 V HA -0.270 3.848 4.120 -0.002 0.000 0.246 116 V C 2.266 178.352 176.094 -0.013 0.000 1.047 116 V CA 1.660 63.942 62.300 -0.029 0.000 1.015 116 V CB -0.730 31.078 31.823 -0.026 0.000 0.642 116 V HN 0.460 nan 8.190 nan 0.000 0.446 117 L N -0.284 120.967 121.223 0.047 0.000 2.042 117 L HA -0.204 4.134 4.340 -0.002 0.000 0.210 117 L C 2.637 179.595 176.870 0.147 0.000 1.076 117 L CA 2.013 56.927 54.840 0.123 0.000 0.749 117 L CB -0.964 41.253 42.059 0.263 0.000 0.893 117 L HN 0.364 nan 8.230 nan 0.000 0.432 118 T N -0.506 114.152 114.554 0.174 0.000 2.777 118 T HA -0.107 4.241 4.350 -0.002 0.000 0.266 118 T C 1.824 176.514 174.700 -0.015 0.000 1.040 118 T CA 1.306 63.496 62.100 0.151 0.000 1.141 118 T CB -0.472 68.457 68.868 0.101 0.000 0.868 118 T HN 0.563 nan 8.240 nan 0.000 0.444 119 G N 1.309 110.076 108.800 -0.055 0.000 2.442 119 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.219 119 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.219 119 G C 1.511 176.286 174.900 -0.209 0.000 1.141 119 G CA 0.670 45.702 45.100 -0.113 0.000 0.763 119 G HN 0.373 nan 8.290 nan 0.000 0.554 120 L N 0.931 122.001 121.223 -0.256 0.000 2.027 120 L HA 0.079 4.418 4.340 -0.002 0.000 0.206 120 L C 2.702 179.124 176.870 -0.747 0.000 1.074 120 L CA 2.382 56.915 54.840 -0.511 0.000 0.745 120 L CB -0.617 41.198 42.059 -0.406 0.000 0.898 120 L HN 0.257 nan 8.230 nan 0.000 0.433 121 K N -0.665 119.474 120.400 -0.434 0.000 2.074 121 K HA -0.248 4.071 4.320 -0.002 0.000 0.209 121 K C 1.828 178.257 176.600 -0.285 0.000 1.048 121 K CA 1.833 57.916 56.287 -0.340 0.000 0.926 121 K CB -0.200 32.123 32.500 -0.295 0.000 0.713 121 K HN 0.401 nan 8.250 nan 0.000 0.444 122 N N 1.001 119.562 118.700 -0.232 0.000 2.223 122 N HA -0.120 4.618 4.740 -0.002 0.000 0.185 122 N C 1.888 177.294 175.510 -0.174 0.000 1.016 122 N CA 1.197 54.150 53.050 -0.162 0.000 0.863 122 N CB -0.181 38.234 38.487 -0.119 0.000 0.983 122 N HN 0.309 nan 8.380 nan 0.000 0.429 123 I N 0.029 120.437 120.570 -0.270 0.000 2.202 123 I HA -0.219 3.949 4.170 -0.002 0.000 0.242 123 I C 1.611 177.676 176.117 -0.087 0.000 1.091 123 I CA 0.784 61.959 61.300 -0.210 0.000 1.368 123 I CB -0.257 37.569 38.000 -0.291 0.000 1.058 123 I HN -0.073 nan 8.210 nan 0.000 0.410 124 F N 1.374 121.214 119.950 -0.183 0.000 2.095 124 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 124 F C 2.719 178.367 175.800 -0.254 0.000 1.104 124 F CA 1.218 59.054 58.000 -0.273 0.000 1.232 124 F CB -1.400 37.273 39.000 -0.546 0.000 0.987 124 F HN 0.157 nan 8.300 nan 0.000 0.475 125 Q N 0.037 119.808 119.800 -0.048 0.000 2.096 125 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 125 Q C 2.244 178.222 176.000 -0.037 0.000 0.982 125 Q CA 1.845 57.607 55.803 -0.069 0.000 0.850 125 Q CB -0.349 28.339 28.738 -0.083 0.000 0.901 125 Q HN 0.398 nan 8.270 nan 0.000 0.422 126 K N 0.644 121.023 120.400 -0.036 0.000 2.148 126 K HA -0.144 4.174 4.320 -0.002 0.000 0.204 126 K C 1.859 178.453 176.600 -0.010 0.000 1.050 126 K CA 1.121 57.391 56.287 -0.027 0.000 0.942 126 K CB 0.228 32.705 32.500 -0.039 0.000 0.724 126 K HN 0.184 nan 8.250 nan 0.000 0.446 127 Q N -0.594 119.213 119.800 0.011 0.000 2.398 127 Q HA 0.030 4.368 4.340 -0.002 0.000 0.204 127 Q C -0.328 175.697 176.000 0.042 0.000 0.932 127 Q CA 0.329 56.147 55.803 0.026 0.000 0.916 127 Q CB 0.656 29.428 28.738 0.055 0.000 1.024 127 Q HN 0.131 nan 8.270 nan 0.000 0.504 128 L N 1.393 122.637 121.223 0.034 0.000 2.732 128 L HA 0.218 4.556 4.340 -0.002 0.000 0.246 128 L C -1.780 175.112 176.870 0.036 0.000 1.407 128 L CA -1.577 53.295 54.840 0.052 0.000 0.861 128 L CB 0.968 43.059 42.059 0.055 0.000 1.161 128 L HN -0.098 nan 8.230 nan 0.000 0.510 129 P HA -0.194 nan 4.420 nan 0.000 0.219 129 P C 1.155 178.476 177.300 0.034 0.000 1.146 129 P CA 1.243 64.357 63.100 0.023 0.000 0.808 129 P CB 0.489 32.199 31.700 0.017 0.000 0.779 130 K N -1.264 119.167 120.400 0.051 0.000 2.439 130 K HA 0.047 4.366 4.320 -0.002 0.000 0.197 130 K C 1.336 177.972 176.600 0.059 0.000 1.041 130 K CA 0.302 56.622 56.287 0.055 0.000 0.970 130 K CB -0.200 32.340 32.500 0.066 0.000 0.773 130 K HN 0.216 nan 8.250 nan 0.000 0.479 131 M N 1.638 121.277 119.600 0.065 0.000 2.238 131 M HA 0.269 4.748 4.480 -0.002 0.000 0.350 131 M C -2.461 173.879 176.300 0.066 0.000 1.138 131 M CA -2.481 52.865 55.300 0.076 0.000 1.040 131 M CB 1.216 33.884 32.600 0.112 0.000 1.639 131 M HN -0.285 nan 8.290 nan 0.000 0.451 132 P HA -0.026 nan 4.420 nan 0.000 0.260 132 P C -0.570 176.762 177.300 0.054 0.000 1.185 132 P CA 0.340 63.501 63.100 0.102 0.000 0.763 132 P CB 0.242 32.084 31.700 0.235 0.000 0.776 133 K N 2.757 123.153 120.400 -0.006 0.000 2.211 133 K HA -0.228 4.090 4.320 -0.002 0.000 0.204 133 K C 1.038 177.585 176.600 -0.088 0.000 1.047 133 K CA 1.671 57.926 56.287 -0.052 0.000 0.935 133 K CB -0.293 32.175 32.500 -0.053 0.000 0.728 133 K HN 0.232 nan 8.250 nan 0.000 0.452 134 E N 0.194 120.321 120.200 -0.123 0.000 2.150 134 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 134 E C 1.398 177.819 176.600 -0.299 0.000 0.985 134 E CA 1.102 57.363 56.400 -0.231 0.000 0.814 134 E CB -0.167 29.329 29.700 -0.341 0.000 0.752 134 E HN 0.419 nan 8.360 nan 0.000 0.466 135 Y N -0.158 120.097 120.300 -0.076 0.000 2.420 135 Y HA 0.072 4.621 4.550 -0.002 0.000 0.292 135 Y C 1.840 177.702 175.900 -0.063 0.000 1.119 135 Y CA 0.364 58.404 58.100 -0.100 0.000 1.229 135 Y CB -0.015 38.345 38.460 -0.167 0.000 1.026 135 Y HN 0.035 nan 8.280 nan 0.000 0.554 136 I N -0.803 119.800 120.570 0.054 0.000 2.252 136 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 136 I C 2.509 178.553 176.117 -0.123 0.000 1.102 136 I CA 1.168 62.446 61.300 -0.037 0.000 1.385 136 I CB -0.507 37.333 38.000 -0.268 0.000 1.064 136 I HN 0.171 nan 8.210 nan 0.000 0.414 137 A N 0.863 123.553 122.820 -0.216 0.000 1.902 137 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 137 A C 2.446 179.801 177.584 -0.381 0.000 1.181 137 A CA 1.691 53.456 52.037 -0.453 0.000 0.623 137 A CB -0.662 18.171 19.000 -0.279 0.000 0.818 137 A HN 0.354 nan 8.150 nan 0.000 0.443 138 R N -0.317 120.105 120.500 -0.129 0.000 2.091 138 R HA -0.111 4.227 4.340 -0.002 0.000 0.238 138 R C 1.959 178.225 176.300 -0.057 0.000 1.136 138 R CA 1.752 57.836 56.100 -0.027 0.000 0.959 138 R CB -0.432 29.869 30.300 0.002 0.000 0.856 138 R HN 0.507 nan 8.270 nan 0.000 0.437 139 L N 0.172 121.352 121.223 -0.072 0.000 2.056 139 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 139 L C 2.489 179.215 176.870 -0.240 0.000 1.078 139 L CA 0.921 55.619 54.840 -0.236 0.000 0.749 139 L CB -0.273 41.778 42.059 -0.014 0.000 0.901 139 L HN 0.062 nan 8.230 nan 0.000 0.433 140 V N -1.310 118.568 119.914 -0.060 0.000 2.407 140 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 140 V C 1.962 178.077 176.094 0.034 0.000 1.055 140 V CA 1.570 63.863 62.300 -0.011 0.000 1.049 140 V CB -0.640 31.105 31.823 -0.131 0.000 0.662 140 V HN 0.358 nan 8.190 nan 0.000 0.455 141 Y N -0.202 120.113 120.300 0.025 0.000 2.490 141 Y HA 0.219 4.768 4.550 -0.002 0.000 0.281 141 Y C 0.985 176.897 175.900 0.021 0.000 1.174 141 Y CA -1.079 57.031 58.100 0.016 0.000 1.295 141 Y CB -0.844 37.616 38.460 0.001 0.000 1.062 141 Y HN 0.357 nan 8.280 nan 0.000 0.522 142 D N 0.332 120.812 120.400 0.133 0.000 2.417 142 D HA 0.023 4.662 4.640 -0.002 0.000 0.250 142 D C 1.489 177.897 176.300 0.180 0.000 1.166 142 D CA 0.071 54.154 54.000 0.137 0.000 0.881 142 D CB 0.783 41.638 40.800 0.092 0.000 1.164 142 D HN -0.017 nan 8.370 nan 0.000 0.467 143 R N 1.950 122.530 120.500 0.135 0.000 2.103 143 R HA -0.143 4.196 4.340 -0.002 0.000 0.242 143 R C 1.700 178.045 176.300 0.075 0.000 1.142 143 R CA 1.564 57.720 56.100 0.093 0.000 0.960 143 R CB -0.134 30.204 30.300 0.064 0.000 0.858 143 R HN 0.506 nan 8.270 nan 0.000 0.439 144 S N -0.559 115.193 115.700 0.086 0.000 2.474 144 S HA -0.069 4.400 4.470 -0.002 0.000 0.235 144 S C 0.057 174.573 174.600 -0.141 0.000 0.997 144 S CA 0.712 58.894 58.200 -0.031 0.000 0.949 144 S CB -0.201 62.961 63.200 -0.063 0.000 0.766 144 S HN 0.360 nan 8.310 nan 0.000 0.517 145 H N 0.345 119.371 119.070 -0.075 0.000 2.502 145 H HA 0.548 5.102 4.556 -0.003 0.000 0.327 145 H C -0.137 175.091 175.328 -0.167 0.000 1.099 145 H CA -0.285 55.692 56.048 -0.119 0.000 1.323 145 H CB 0.538 30.288 29.762 -0.020 0.000 1.450 145 H HN 0.110 nan 8.280 nan 0.000 0.502 146 L N 1.505 122.546 121.223 -0.304 0.000 2.330 146 L HA 0.579 4.917 4.340 -0.002 0.000 0.271 146 L C -0.203 176.522 176.870 -0.241 0.000 1.013 146 L CA -0.722 53.911 54.840 -0.345 0.000 0.816 146 L CB 1.862 43.561 42.059 -0.601 0.000 1.287 146 L HN 0.514 nan 8.230 nan 0.000 0.435 147 S N 2.243 117.934 115.700 -0.015 0.000 2.557 147 S HA 0.545 5.014 4.470 -0.002 0.000 0.291 147 S C -0.750 173.939 174.600 0.148 0.000 1.116 147 S CA -0.573 57.714 58.200 0.144 0.000 0.992 147 S CB 1.989 65.284 63.200 0.159 0.000 1.028 147 S HN 0.605 nan 8.310 nan 0.000 0.484 148 M N 4.041 123.776 119.600 0.225 0.000 2.088 148 M HA 0.714 5.193 4.480 -0.002 0.000 0.346 148 M C -0.653 175.724 176.300 0.127 0.000 1.111 148 M CA -0.409 54.979 55.300 0.147 0.000 1.017 148 M CB 0.555 33.264 32.600 0.181 0.000 1.568 148 M HN 0.709 nan 8.290 nan 0.000 0.445 149 A N 4.655 127.502 122.820 0.046 0.000 2.325 149 A HA 0.733 5.052 4.320 -0.002 0.000 0.333 149 A C -0.999 176.511 177.584 -0.122 0.000 1.155 149 A CA -0.726 51.294 52.037 -0.029 0.000 0.814 149 A CB 1.317 20.277 19.000 -0.066 0.000 1.206 149 A HN 0.666 nan 8.150 nan 0.000 0.482 150 V N 3.191 122.969 119.914 -0.227 0.000 2.364 150 V HA 0.360 4.479 4.120 -0.002 0.000 0.272 150 V C -0.230 175.605 176.094 -0.432 0.000 1.036 150 V CA 0.130 62.122 62.300 -0.514 0.000 0.880 150 V CB 0.339 31.828 31.823 -0.557 0.000 0.991 150 V HN 0.659 nan 8.190 nan 0.000 0.460 151 I N 4.901 125.211 120.570 -0.433 0.000 2.530 151 I HA 0.640 4.809 4.170 -0.002 0.000 0.297 151 I C -0.082 175.870 176.117 -0.274 0.000 1.011 151 I CA -0.810 60.317 61.300 -0.288 0.000 1.107 151 I CB 2.177 40.060 38.000 -0.194 0.000 1.285 151 I HN 0.585 nan 8.210 nan 0.000 0.436 152 R N 5.051 125.433 120.500 -0.197 0.000 2.562 152 R HA 0.397 4.736 4.340 -0.002 0.000 0.298 152 R C -0.769 175.474 176.300 -0.094 0.000 0.961 152 R CA -0.700 55.317 56.100 -0.138 0.000 0.881 152 R CB 1.141 31.377 30.300 -0.107 0.000 1.159 152 R HN 0.324 nan 8.270 nan 0.000 0.450 153 K N 4.608 124.966 120.400 -0.070 0.000 2.527 153 K HA 0.016 4.334 4.320 -0.002 0.000 0.278 153 K C -1.658 174.916 176.600 -0.043 0.000 0.981 153 K CA -0.900 55.357 56.287 -0.051 0.000 1.009 153 K CB 0.760 33.239 32.500 -0.035 0.000 0.895 153 K HN 0.616 nan 8.250 nan 0.000 0.493 154 P HA -0.050 nan 4.420 nan 0.000 0.215 154 P C 0.387 177.658 177.300 -0.048 0.000 1.160 154 P CA 0.699 63.776 63.100 -0.038 0.000 0.869 154 P CB 0.445 32.127 31.700 -0.031 0.000 0.782 155 L N -0.355 120.837 121.223 -0.053 0.000 2.980 155 L HA 0.320 4.659 4.340 -0.002 0.000 0.314 155 L C -0.860 175.967 176.870 -0.072 0.000 1.303 155 L CA -0.008 54.795 54.840 -0.062 0.000 0.785 155 L CB 0.208 42.237 42.059 -0.050 0.000 1.190 155 L HN -0.249 nan 8.230 nan 0.000 0.567 156 T N -0.046 114.459 114.554 -0.082 0.000 2.728 156 T HA 0.410 4.758 4.350 -0.002 0.000 0.296 156 T C 0.128 174.755 174.700 -0.122 0.000 0.940 156 T CA -0.242 61.804 62.100 -0.089 0.000 1.013 156 T CB 1.325 70.147 68.868 -0.077 0.000 0.912 156 T HN -0.046 nan 8.240 nan 0.000 0.484 157 V N 5.172 125.011 119.914 -0.125 0.000 2.455 157 V HA 0.111 4.229 4.120 -0.002 0.000 0.273 157 V C 1.343 177.338 176.094 -0.165 0.000 1.045 157 V CA -0.160 62.046 62.300 -0.157 0.000 0.976 157 V CB 0.835 32.566 31.823 -0.154 0.000 0.993 157 V HN 0.882 nan 8.190 nan 0.000 0.475 158 V N 1.864 121.654 119.914 -0.206 0.000 3.578 158 V HA 0.806 4.925 4.120 -0.002 0.000 0.290 158 V C 0.684 176.677 176.094 -0.169 0.000 1.376 158 V CA 0.683 62.873 62.300 -0.185 0.000 1.083 158 V CB -0.166 31.510 31.823 -0.245 0.000 0.911 158 V HN 1.076 nan 8.190 nan 0.000 0.433 159 G N -1.775 106.916 108.800 -0.183 0.000 2.320 159 G HA2 0.622 4.580 3.960 -0.002 0.000 0.297 159 G HA3 0.622 4.580 3.960 -0.002 0.000 0.297 159 G C -0.528 174.323 174.900 -0.080 0.000 1.344 159 G CA 0.285 45.314 45.100 -0.118 0.000 0.851 159 G HN 1.437 nan 8.290 nan 0.000 0.567 160 G N -1.528 107.301 108.800 0.048 0.000 2.313 160 G HA2 0.579 4.538 3.960 -0.002 0.000 0.296 160 G HA3 0.579 4.538 3.960 -0.002 0.000 0.296 160 G C -1.918 173.201 174.900 0.365 0.000 1.356 160 G CA -0.394 44.799 45.100 0.154 0.000 0.833 160 G HN 1.055 nan 8.290 nan 0.000 0.552 161 I N 0.390 121.179 120.570 0.365 0.000 2.498 161 I HA 0.493 4.661 4.170 -0.002 0.000 0.290 161 I C -0.308 176.078 176.117 0.448 0.000 1.032 161 I CA -0.649 60.883 61.300 0.387 0.000 1.073 161 I CB 2.721 40.872 38.000 0.251 0.000 1.251 161 I HN 0.391 nan 8.210 nan 0.000 0.426 162 T N 5.548 120.362 114.554 0.434 0.000 2.779 162 T HA 0.570 4.919 4.350 -0.002 0.000 0.280 162 T C -1.066 173.839 174.700 0.343 0.000 0.987 162 T CA -0.351 61.986 62.100 0.395 0.000 0.966 162 T CB 0.652 69.809 68.868 0.482 0.000 0.933 162 T HN 0.441 nan 8.240 nan 0.000 0.442 163 Y N 0.768 121.169 120.300 0.168 0.000 2.581 163 Y HA 0.815 5.363 4.550 -0.003 0.000 0.345 163 Y C -0.709 175.212 175.900 0.035 0.000 1.036 163 Y CA -1.708 56.459 58.100 0.111 0.000 1.042 163 Y CB 1.292 39.813 38.460 0.101 0.000 1.289 163 Y HN 0.262 nan 8.280 nan 0.000 0.471 164 R N 3.558 124.083 120.500 0.042 0.000 2.275 164 R HA 0.463 4.801 4.340 -0.002 0.000 0.326 164 R C -3.202 172.914 176.300 -0.307 0.000 0.973 164 R CA -2.515 53.355 56.100 -0.384 0.000 0.854 164 R CB 1.310 31.313 30.300 -0.494 0.000 1.156 164 R HN 0.610 nan 8.270 nan 0.000 0.487 165 P HA 0.207 nan 4.420 nan 0.000 0.280 165 P C -0.839 176.107 177.300 -0.590 0.000 1.244 165 P CA -0.219 62.771 63.100 -0.184 0.000 0.784 165 P CB 0.509 32.223 31.700 0.024 0.000 0.913 166 F N 1.394 121.184 119.950 -0.265 0.000 2.523 166 F HA 0.162 4.688 4.527 -0.002 0.000 0.322 166 F C 1.406 177.074 175.800 -0.221 0.000 1.361 166 F CA -0.228 57.566 58.000 -0.344 0.000 1.151 166 F CB 0.286 38.805 39.000 -0.802 0.000 1.391 166 F HN 0.200 nan 8.300 nan 0.000 0.566 167 D N 1.163 121.562 120.400 -0.001 0.000 2.133 167 D HA -0.226 4.413 4.640 -0.002 0.000 0.192 167 D C 1.883 178.210 176.300 0.044 0.000 1.001 167 D CA 1.881 55.898 54.000 0.029 0.000 0.844 167 D CB 0.492 41.307 40.800 0.026 0.000 0.944 167 D HN 0.200 nan 8.370 nan 0.000 0.447 168 K N -0.092 120.338 120.400 0.050 0.000 2.152 168 K HA -0.040 4.278 4.320 -0.002 0.000 0.206 168 K C 1.861 178.492 176.600 0.053 0.000 1.048 168 K CA 0.995 57.311 56.287 0.047 0.000 0.933 168 K CB -0.112 32.420 32.500 0.053 0.000 0.721 168 K HN 0.190 nan 8.250 nan 0.000 0.447 169 R N 0.829 121.371 120.500 0.071 0.000 2.317 169 R HA 0.129 4.468 4.340 -0.002 0.000 0.208 169 R C -0.328 176.119 176.300 0.246 0.000 0.914 169 R CA 0.100 56.272 56.100 0.121 0.000 1.060 169 R CB -0.108 30.255 30.300 0.105 0.000 1.015 169 R HN 0.263 nan 8.270 nan 0.000 0.498 170 E N -0.262 120.046 120.200 0.181 0.000 2.791 170 E HA -0.230 4.119 4.350 -0.002 0.000 0.271 170 E C -0.680 176.137 176.600 0.362 0.000 1.044 170 E CA 1.043 57.573 56.400 0.216 0.000 0.814 170 E CB -1.714 28.120 29.700 0.223 0.000 1.400 170 E HN 0.436 nan 8.360 nan 0.000 0.423 171 F N -1.808 118.256 119.950 0.190 0.000 2.685 171 F HA 0.824 5.350 4.527 -0.002 0.000 0.315 171 F C -1.273 174.730 175.800 0.339 0.000 1.126 171 F CA -0.644 57.490 58.000 0.223 0.000 0.950 171 F CB 1.269 40.375 39.000 0.177 0.000 1.360 171 F HN -0.116 nan 8.300 nan 0.000 0.469 172 A N 1.217 124.281 122.820 0.407 0.000 2.449 172 A HA 0.585 4.903 4.320 -0.002 0.000 0.302 172 A C -1.467 176.493 177.584 0.627 0.000 1.048 172 A CA -0.672 51.610 52.037 0.408 0.000 0.708 172 A CB 1.530 20.846 19.000 0.527 0.000 1.274 172 A HN 0.953 nan 8.150 nan 0.000 0.410 173 E N 2.593 123.115 120.200 0.538 0.000 2.167 173 E HA 0.448 4.797 4.350 -0.002 0.000 0.284 173 E C -1.115 175.671 176.600 0.310 0.000 1.016 173 E CA -0.380 56.300 56.400 0.466 0.000 0.817 173 E CB 0.566 30.570 29.700 0.508 0.000 1.080 173 E HN 0.563 nan 8.360 nan 0.000 0.397 174 I N 6.139 126.821 120.570 0.187 0.000 2.308 174 I HA 0.004 4.173 4.170 -0.002 0.000 0.293 174 I C 1.024 177.155 176.117 0.023 0.000 1.078 174 I CA -0.372 60.982 61.300 0.091 0.000 1.292 174 I CB 1.157 39.150 38.000 -0.011 0.000 1.423 174 I HN 0.584 nan 8.210 nan 0.000 0.493 175 V N 7.180 127.079 119.914 -0.025 0.000 2.302 175 V HA -0.044 4.074 4.120 -0.002 0.000 0.243 175 V C 0.229 175.923 176.094 -0.667 0.000 1.036 175 V CA 1.350 63.441 62.300 -0.348 0.000 1.020 175 V CB -0.379 31.202 31.823 -0.403 0.000 0.657 175 V HN 0.429 nan 8.190 nan 0.000 0.453 176 F N -1.298 118.553 119.950 -0.166 0.000 2.588 176 F HA 0.690 5.215 4.527 -0.002 0.000 0.310 176 F C -0.486 175.078 175.800 -0.393 0.000 1.082 176 F CA -1.156 56.510 58.000 -0.558 0.000 0.929 176 F CB 1.556 39.613 39.000 -1.572 0.000 1.254 176 F HN -0.110 nan 8.300 nan 0.000 0.455 177 C N 2.610 121.867 119.300 -0.073 0.000 2.701 177 C HA 0.962 5.421 4.460 -0.002 0.000 0.336 177 C C -1.182 173.850 174.990 0.069 0.000 1.123 177 C CA -0.107 58.959 59.018 0.079 0.000 1.326 177 C CB 0.068 27.843 27.740 0.059 0.000 1.833 177 C HN 1.257 nan 8.230 nan 0.000 0.473 178 A N 5.695 128.633 122.820 0.196 0.000 2.583 178 A HA 0.770 5.089 4.320 -0.002 0.000 0.292 178 A C -2.047 175.564 177.584 0.045 0.000 1.045 178 A CA -0.396 51.700 52.037 0.099 0.000 0.672 178 A CB 0.854 20.021 19.000 0.279 0.000 1.283 178 A HN 0.739 nan 8.150 nan 0.000 0.419 179 I N 1.283 121.837 120.570 -0.027 0.000 2.465 179 I HA 0.405 4.573 4.170 -0.002 0.000 0.291 179 I C 0.922 177.033 176.117 -0.011 0.000 1.014 179 I CA -0.357 60.937 61.300 -0.009 0.000 1.093 179 I CB 1.609 39.622 38.000 0.022 0.000 1.267 179 I HN 0.777 nan 8.210 nan 0.000 0.431 180 S N 3.390 119.076 115.700 -0.022 0.000 2.563 180 S HA -0.034 4.435 4.470 -0.002 0.000 0.294 180 S C 1.481 176.075 174.600 -0.010 0.000 1.279 180 S CA 0.314 58.496 58.200 -0.030 0.000 1.069 180 S CB 0.437 63.610 63.200 -0.044 0.000 0.828 180 S HN 0.764 nan 8.310 nan 0.000 0.497 181 S N 2.819 118.505 115.700 -0.023 0.000 2.537 181 S HA -0.086 4.382 4.470 -0.002 0.000 0.240 181 S C 1.346 175.935 174.600 -0.018 0.000 0.981 181 S CA 1.067 59.252 58.200 -0.024 0.000 0.948 181 S CB -0.782 62.398 63.200 -0.033 0.000 0.759 181 S HN 0.948 nan 8.310 nan 0.000 0.531 182 T N -1.673 112.874 114.554 -0.013 0.000 3.105 182 T HA 0.318 4.667 4.350 -0.002 0.000 0.253 182 T C 0.187 174.894 174.700 0.011 0.000 1.047 182 T CA -0.403 61.692 62.100 -0.008 0.000 0.944 182 T CB 0.077 68.936 68.868 -0.015 0.000 1.016 182 T HN 0.221 nan 8.240 nan 0.000 0.544 183 E N 1.567 121.789 120.200 0.036 0.000 3.896 183 E HA 0.189 4.537 4.350 -0.002 0.000 0.217 183 E C -0.037 176.611 176.600 0.080 0.000 1.150 183 E CA -0.137 56.326 56.400 0.105 0.000 1.338 183 E CB 0.681 30.489 29.700 0.180 0.000 1.242 183 E HN 0.614 nan 8.360 nan 0.000 0.435 184 Q N 0.581 120.375 119.800 -0.010 0.000 2.259 184 Q HA 0.068 4.406 4.340 -0.002 0.000 0.228 184 Q C 0.870 176.777 176.000 -0.155 0.000 0.909 184 Q CA -0.088 55.678 55.803 -0.062 0.000 0.948 184 Q CB 0.227 28.937 28.738 -0.047 0.000 1.041 184 Q HN 0.144 nan 8.270 nan 0.000 0.445 185 V N 0.151 119.883 119.914 -0.304 0.000 2.572 185 V HA 0.182 4.301 4.120 -0.002 0.000 0.291 185 V C 0.193 175.998 176.094 -0.482 0.000 1.039 185 V CA -0.774 61.272 62.300 -0.423 0.000 1.055 185 V CB 0.881 32.368 31.823 -0.560 0.000 0.969 185 V HN 0.187 nan 8.190 nan 0.000 0.482 186 R N 4.575 124.913 120.500 -0.270 0.000 2.504 186 R HA 0.354 4.693 4.340 -0.002 0.000 0.291 186 R C 1.337 177.506 176.300 -0.218 0.000 0.974 186 R CA 0.996 56.983 56.100 -0.189 0.000 1.077 186 R CB -0.229 30.010 30.300 -0.102 0.000 0.926 186 R HN 1.655 nan 8.270 nan 0.000 0.407 187 G N 2.980 111.655 108.800 -0.209 0.000 2.254 187 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.225 187 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.225 187 G C 0.725 175.448 174.900 -0.297 0.000 1.003 187 G CA 0.126 44.992 45.100 -0.388 0.000 0.622 187 G HN 0.518 nan 8.290 nan 0.000 0.507 188 Y N 1.171 121.421 120.300 -0.083 0.000 2.114 188 Y HA -0.063 4.485 4.550 -0.003 0.000 0.282 188 Y C 2.989 178.947 175.900 0.096 0.000 1.165 188 Y CA 1.893 60.030 58.100 0.061 0.000 1.148 188 Y CB -1.215 37.268 38.460 0.037 0.000 0.972 188 Y HN 0.317 nan 8.280 nan 0.000 0.504 189 G N -0.802 108.131 108.800 0.221 0.000 2.421 189 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.216 189 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.216 189 G C 1.950 177.055 174.900 0.343 0.000 1.171 189 G CA 1.353 46.599 45.100 0.243 0.000 0.775 189 G HN 0.492 nan 8.290 nan 0.000 0.543 190 A N 0.395 123.318 122.820 0.172 0.000 1.897 190 A HA 0.018 4.337 4.320 -0.002 0.000 0.215 190 A C 2.048 179.752 177.584 0.199 0.000 1.181 190 A CA 1.637 53.742 52.037 0.114 0.000 0.620 190 A CB -0.739 18.266 19.000 0.008 0.000 0.821 190 A HN 0.577 nan 8.150 nan 0.000 0.443 191 H N -1.232 117.964 119.070 0.210 0.000 2.387 191 H HA -0.104 4.451 4.556 -0.002 0.000 0.299 191 H C 2.043 177.391 175.328 0.034 0.000 1.090 191 H CA 1.057 57.199 56.048 0.156 0.000 1.332 191 H CB -0.035 29.891 29.762 0.273 0.000 1.386 191 H HN 0.437 nan 8.280 nan 0.000 0.516 192 L N 0.489 121.916 121.223 0.341 0.000 2.017 192 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 192 L C 2.333 179.340 176.870 0.229 0.000 1.073 192 L CA 1.568 56.606 54.840 0.329 0.000 0.745 192 L CB -0.422 41.856 42.059 0.365 0.000 0.894 192 L HN 0.200 nan 8.230 nan 0.000 0.432 193 M N -0.059 119.688 119.600 0.245 0.000 2.175 193 M HA -0.142 4.336 4.480 -0.002 0.000 0.264 193 M C 1.918 178.339 176.300 0.201 0.000 1.063 193 M CA 1.508 56.946 55.300 0.230 0.000 1.119 193 M CB -0.730 32.002 32.600 0.219 0.000 1.377 193 M HN 0.337 nan 8.290 nan 0.000 0.415 194 N N -0.387 118.406 118.700 0.155 0.000 2.084 194 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 194 N C 1.831 177.345 175.510 0.007 0.000 1.030 194 N CA 1.500 54.598 53.050 0.080 0.000 0.849 194 N CB -0.732 37.791 38.487 0.060 0.000 1.012 194 N HN 0.579 nan 8.380 nan 0.000 0.423 195 H N -0.116 118.880 119.070 -0.123 0.000 2.389 195 H HA -0.052 4.503 4.556 -0.003 0.000 0.299 195 H C 1.944 177.302 175.328 0.049 0.000 1.081 195 H CA 0.814 56.768 56.048 -0.157 0.000 1.345 195 H CB -0.056 29.387 29.762 -0.532 0.000 1.393 195 H HN 0.092 nan 8.280 nan 0.000 0.520 196 L N 1.651 123.003 121.223 0.215 0.000 2.056 196 L HA -0.125 4.213 4.340 -0.002 0.000 0.207 196 L C 2.154 179.210 176.870 0.310 0.000 1.078 196 L CA 1.623 56.612 54.840 0.249 0.000 0.749 196 L CB -0.325 41.839 42.059 0.174 0.000 0.901 196 L HN -0.044 nan 8.230 nan 0.000 0.433 197 K N -0.568 120.003 120.400 0.285 0.000 2.057 197 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 197 K C 1.898 178.551 176.600 0.087 0.000 1.049 197 K CA 1.783 58.195 56.287 0.208 0.000 0.931 197 K CB -0.312 32.283 32.500 0.159 0.000 0.714 197 K HN 0.391 nan 8.250 nan 0.000 0.440 198 D N -0.259 120.180 120.400 0.066 0.000 2.117 198 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 198 D C 1.778 178.122 176.300 0.073 0.000 0.987 198 D CA 0.938 54.949 54.000 0.018 0.000 0.829 198 D CB -0.019 40.748 40.800 -0.055 0.000 0.961 198 D HN 0.192 nan 8.370 nan 0.000 0.460 199 Y N 0.670 120.995 120.300 0.042 0.000 2.114 199 Y HA -0.213 4.335 4.550 -0.003 0.000 0.284 199 Y C 2.272 178.217 175.900 0.076 0.000 1.143 199 Y CA 2.259 60.409 58.100 0.082 0.000 1.135 199 Y CB -0.658 37.887 38.460 0.143 0.000 0.980 199 Y HN 0.027 nan 8.280 nan 0.000 0.499 200 V N -0.646 119.362 119.914 0.158 0.000 2.490 200 V HA -0.214 3.905 4.120 -0.002 0.000 0.250 200 V C 2.302 178.352 176.094 -0.074 0.000 1.061 200 V CA 2.184 64.504 62.300 0.035 0.000 1.064 200 V CB -1.044 30.812 31.823 0.055 0.000 0.670 200 V HN 0.378 nan 8.190 nan 0.000 0.461 201 R N 0.621 121.076 120.500 -0.074 0.000 2.148 201 R HA -0.019 4.320 4.340 -0.002 0.000 0.227 201 R C 1.775 178.026 176.300 -0.082 0.000 1.103 201 R CA 1.556 57.601 56.100 -0.092 0.000 0.983 201 R CB -0.158 30.089 30.300 -0.088 0.000 0.874 201 R HN 0.630 nan 8.270 nan 0.000 0.451 202 N N -0.901 117.736 118.700 -0.106 0.000 2.205 202 N HA -0.005 4.734 4.740 -0.002 0.000 0.201 202 N C 0.098 175.523 175.510 -0.142 0.000 1.128 202 N CA 0.878 53.867 53.050 -0.100 0.000 0.867 202 N CB 1.533 39.968 38.487 -0.086 0.000 0.996 202 N HN 0.307 nan 8.380 nan 0.000 0.503 203 T N -3.343 111.088 114.554 -0.205 0.000 3.130 203 T HA 0.205 4.554 4.350 -0.002 0.000 0.288 203 T C 0.400 175.052 174.700 -0.081 0.000 0.936 203 T CA -0.244 61.731 62.100 -0.209 0.000 0.897 203 T CB 0.265 68.828 68.868 -0.509 0.000 1.178 203 T HN 0.057 nan 8.240 nan 0.000 0.543 204 S N 0.298 115.973 115.700 -0.042 0.000 2.703 204 S HA 0.498 4.967 4.470 -0.002 0.000 0.273 204 S C -1.045 173.552 174.600 -0.005 0.000 1.178 204 S CA -0.843 57.362 58.200 0.008 0.000 0.838 204 S CB 0.651 63.871 63.200 0.034 0.000 1.178 204 S HN -0.029 nan 8.310 nan 0.000 0.494 205 N N 0.238 118.938 118.700 0.000 0.000 2.251 205 N HA 0.351 5.089 4.740 -0.002 0.000 0.217 205 N C -0.587 174.915 175.510 -0.013 0.000 1.124 205 N CA -0.021 53.017 53.050 -0.019 0.000 0.843 205 N CB -0.159 38.319 38.487 -0.015 0.000 1.024 205 N HN 0.565 nan 8.380 nan 0.000 0.501 206 I N 0.811 121.369 120.570 -0.020 0.000 2.452 206 I HA 0.013 4.182 4.170 -0.002 0.000 0.287 206 I C 1.412 177.434 176.117 -0.159 0.000 1.079 206 I CA 0.445 61.724 61.300 -0.034 0.000 1.387 206 I CB 0.889 38.874 38.000 -0.025 0.000 1.404 206 I HN -0.189 nan 8.210 nan 0.000 0.522 207 K N 5.241 125.540 120.400 -0.170 0.000 2.477 207 K HA 0.246 4.565 4.320 -0.002 0.000 0.208 207 K C -1.139 175.045 176.600 -0.693 0.000 1.117 207 K CA -0.134 55.893 56.287 -0.433 0.000 1.039 207 K CB 0.698 32.913 32.500 -0.474 0.000 0.937 207 K HN 0.443 nan 8.250 nan 0.000 0.570 208 Y N -1.041 119.127 120.300 -0.221 0.000 2.544 208 Y HA 0.402 4.951 4.550 -0.002 0.000 0.342 208 Y C -0.736 175.077 175.900 -0.145 0.000 1.062 208 Y CA -1.151 56.830 58.100 -0.198 0.000 1.023 208 Y CB 1.300 39.726 38.460 -0.057 0.000 1.308 208 Y HN -0.246 nan 8.280 nan 0.000 0.457 209 F N 2.713 122.714 119.950 0.085 0.000 2.495 209 F HA 0.698 5.223 4.527 -0.003 0.000 0.327 209 F C -0.690 175.125 175.800 0.026 0.000 1.103 209 F CA -1.432 56.624 58.000 0.094 0.000 0.949 209 F CB 1.614 40.635 39.000 0.036 0.000 1.142 209 F HN 0.220 nan 8.300 nan 0.000 0.457 210 L N 2.013 123.421 121.223 0.309 0.000 2.386 210 L HA 0.744 5.082 4.340 -0.002 0.000 0.271 210 L C -0.415 176.436 176.870 -0.031 0.000 0.993 210 L CA -0.438 54.389 54.840 -0.022 0.000 0.819 210 L CB 2.613 44.526 42.059 -0.243 0.000 1.294 210 L HN 0.609 nan 8.230 nan 0.000 0.414 211 T N 0.781 115.188 114.554 -0.245 0.000 2.982 211 T HA 0.416 4.764 4.350 -0.002 0.000 0.321 211 T C -1.592 172.838 174.700 -0.450 0.000 1.229 211 T CA -0.335 61.578 62.100 -0.312 0.000 1.044 211 T CB 0.789 69.372 68.868 -0.475 0.000 1.184 211 T HN 0.263 nan 8.240 nan 0.000 0.477 212 Y N 2.855 123.040 120.300 -0.191 0.000 2.751 212 Y HA 0.580 5.128 4.550 -0.003 0.000 0.333 212 Y C 0.965 176.789 175.900 -0.125 0.000 1.122 212 Y CA -0.630 57.379 58.100 -0.152 0.000 1.367 212 Y CB 0.283 38.677 38.460 -0.109 0.000 1.242 212 Y HN 0.798 nan 8.280 nan 0.000 0.505 213 A N 3.207 125.981 122.820 -0.076 0.000 2.477 213 A HA 0.133 4.451 4.320 -0.002 0.000 0.246 213 A C 0.350 177.993 177.584 0.098 0.000 1.078 213 A CA -0.646 51.399 52.037 0.013 0.000 0.770 213 A CB -0.008 18.991 19.000 -0.003 0.000 1.011 213 A HN 0.708 nan 8.150 nan 0.000 0.494 214 D N 2.686 123.172 120.400 0.143 0.000 2.360 214 D HA -0.034 4.605 4.640 -0.002 0.000 0.242 214 D C 0.752 177.087 176.300 0.059 0.000 1.184 214 D CA -0.081 53.983 54.000 0.106 0.000 0.930 214 D CB 0.419 41.304 40.800 0.142 0.000 1.161 214 D HN 0.564 nan 8.370 nan 0.000 0.447 215 N N 1.120 119.788 118.700 -0.054 0.000 2.037 215 N HA -0.308 4.431 4.740 -0.002 0.000 0.196 215 N C 1.415 176.799 175.510 -0.209 0.000 1.034 215 N CA 1.726 54.654 53.050 -0.202 0.000 0.861 215 N CB -1.264 36.967 38.487 -0.427 0.000 1.039 215 N HN 0.549 nan 8.380 nan 0.000 0.427 216 Y N 0.214 120.554 120.300 0.067 0.000 2.616 216 Y HA 0.311 4.860 4.550 -0.002 0.000 0.296 216 Y C 2.322 178.259 175.900 0.061 0.000 1.154 216 Y CA 0.436 58.569 58.100 0.055 0.000 1.325 216 Y CB -0.330 38.151 38.460 0.035 0.000 1.007 216 Y HN 0.320 nan 8.280 nan 0.000 0.542 217 A N -0.800 122.138 122.820 0.198 0.000 2.197 217 A HA 0.116 4.435 4.320 -0.002 0.000 0.210 217 A C 1.999 179.747 177.584 0.274 0.000 1.180 217 A CA 0.047 52.199 52.037 0.192 0.000 0.846 217 A CB -0.552 18.606 19.000 0.263 0.000 0.884 217 A HN 0.394 nan 8.150 nan 0.000 0.487 218 I N 0.361 121.070 120.570 0.232 0.000 2.145 218 I HA -0.312 3.856 4.170 -0.002 0.000 0.244 218 I C 2.699 178.923 176.117 0.178 0.000 1.075 218 I CA 1.522 62.949 61.300 0.212 0.000 1.332 218 I CB -0.615 37.446 38.000 0.103 0.000 1.033 218 I HN 0.387 nan 8.210 nan 0.000 0.410 219 G N -0.106 108.774 108.800 0.133 0.000 2.446 219 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.217 219 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.217 219 G C 1.620 176.571 174.900 0.085 0.000 1.168 219 G CA 1.085 46.246 45.100 0.102 0.000 0.771 219 G HN 0.461 nan 8.290 nan 0.000 0.551 220 Y N 0.644 120.908 120.300 -0.060 0.000 2.145 220 Y HA -0.076 4.472 4.550 -0.003 0.000 0.286 220 Y C 2.392 178.171 175.900 -0.201 0.000 1.145 220 Y CA 1.559 59.558 58.100 -0.168 0.000 1.148 220 Y CB -0.394 37.880 38.460 -0.309 0.000 0.981 220 Y HN 0.139 nan 8.280 nan 0.000 0.507 221 F N 1.035 120.879 119.950 -0.177 0.000 2.134 221 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 221 F C 2.336 178.056 175.800 -0.133 0.000 1.097 221 F CA 1.837 59.595 58.000 -0.403 0.000 1.264 221 F CB -0.625 38.122 39.000 -0.421 0.000 1.001 221 F HN -0.014 nan 8.300 nan 0.000 0.479 222 K N 0.156 120.641 120.400 0.143 0.000 2.063 222 K HA -0.210 4.108 4.320 -0.002 0.000 0.208 222 K C 2.025 178.665 176.600 0.067 0.000 1.048 222 K CA 1.466 57.831 56.287 0.129 0.000 0.928 222 K CB -0.282 32.272 32.500 0.090 0.000 0.713 222 K HN 0.215 nan 8.250 nan 0.000 0.442 223 K N 0.468 120.853 120.400 -0.025 0.000 2.209 223 K HA -0.107 4.211 4.320 -0.002 0.000 0.204 223 K C 1.443 178.002 176.600 -0.069 0.000 1.048 223 K CA 0.914 57.166 56.287 -0.059 0.000 0.940 223 K CB 0.209 32.647 32.500 -0.104 0.000 0.729 223 K HN 0.056 nan 8.250 nan 0.000 0.451 224 Q N -0.666 119.079 119.800 -0.092 0.000 2.247 224 Q HA 0.122 4.460 4.340 -0.002 0.000 0.205 224 Q C 0.663 176.816 176.000 0.256 0.000 0.896 224 Q CA 0.471 56.294 55.803 0.033 0.000 0.950 224 Q CB 0.943 29.646 28.738 -0.057 0.000 1.054 224 Q HN 0.465 nan 8.270 nan 0.000 0.482 225 G N 0.390 109.306 108.800 0.193 0.000 2.143 225 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.249 225 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.249 225 G C -0.229 174.761 174.900 0.150 0.000 0.981 225 G CA -0.289 44.893 45.100 0.137 0.000 0.665 225 G HN 0.259 nan 8.290 nan 0.000 0.528 226 F N 0.434 120.420 119.950 0.061 0.000 2.371 226 F HA 0.735 5.260 4.527 -0.003 0.000 0.329 226 F C 0.880 176.690 175.800 0.016 0.000 1.107 226 F CA 0.258 58.289 58.000 0.053 0.000 1.137 226 F CB 1.992 41.045 39.000 0.089 0.000 1.214 226 F HN 0.040 nan 8.300 nan 0.000 0.536 227 T N 1.128 115.761 114.554 0.132 0.000 2.903 227 T HA 0.294 4.642 4.350 -0.002 0.000 0.299 227 T C 0.549 175.255 174.700 0.011 0.000 1.093 227 T CA -0.722 61.413 62.100 0.058 0.000 1.002 227 T CB 1.372 70.249 68.868 0.014 0.000 1.127 227 T HN 0.659 nan 8.240 nan 0.000 0.488 228 K N 1.127 121.527 120.400 0.000 0.000 2.296 228 K HA 0.065 4.384 4.320 -0.002 0.000 0.200 228 K C 0.704 177.273 176.600 -0.052 0.000 1.048 228 K CA 0.380 56.647 56.287 -0.034 0.000 0.966 228 K CB 0.177 32.667 32.500 -0.017 0.000 0.754 228 K HN 0.569 nan 8.250 nan 0.000 0.466 229 E N 2.358 122.536 120.200 -0.036 0.000 2.029 229 E HA -0.005 4.343 4.350 -0.002 0.000 0.276 229 E C -0.679 175.883 176.600 -0.062 0.000 1.163 229 E CA -0.398 55.980 56.400 -0.038 0.000 0.909 229 E CB 0.299 29.986 29.700 -0.022 0.000 1.046 229 E HN -0.012 nan 8.360 nan 0.000 0.406 230 I N 4.952 125.474 120.570 -0.080 0.000 2.396 230 I HA -0.001 4.168 4.170 -0.002 0.000 0.289 230 I C 1.406 177.489 176.117 -0.056 0.000 1.056 230 I CA 0.149 61.379 61.300 -0.115 0.000 1.365 230 I CB 0.523 38.427 38.000 -0.160 0.000 1.407 230 I HN 0.530 nan 8.210 nan 0.000 0.509 231 T N 3.044 117.554 114.554 -0.073 0.000 3.040 231 T HA 0.239 4.587 4.350 -0.002 0.000 0.266 231 T C 0.280 174.931 174.700 -0.082 0.000 1.005 231 T CA -0.241 61.828 62.100 -0.051 0.000 0.906 231 T CB 0.107 68.954 68.868 -0.036 0.000 1.082 231 T HN 0.168 nan 8.240 nan 0.000 0.531 232 L N 3.197 124.355 121.223 -0.109 0.000 2.265 232 L HA 0.484 4.822 4.340 -0.002 0.000 0.288 232 L C -0.068 176.847 176.870 0.074 0.000 1.058 232 L CA -0.779 53.972 54.840 -0.148 0.000 0.809 232 L CB 0.662 42.539 42.059 -0.303 0.000 1.179 232 L HN 0.207 nan 8.230 nan 0.000 0.429 233 D N 2.826 123.186 120.400 -0.068 0.000 2.525 233 D HA -0.061 4.578 4.640 -0.002 0.000 0.235 233 D C 1.047 177.133 176.300 -0.357 0.000 1.137 233 D CA 0.483 54.406 54.000 -0.129 0.000 0.868 233 D CB 0.932 41.639 40.800 -0.156 0.000 1.180 233 D HN 0.484 nan 8.370 nan 0.000 0.465 234 K N 1.469 121.558 120.400 -0.518 0.000 2.160 234 K HA -0.188 4.130 4.320 -0.002 0.000 0.206 234 K C 2.065 178.073 176.600 -0.987 0.000 1.047 234 K CA 1.409 56.969 56.287 -1.211 0.000 0.930 234 K CB -0.308 31.724 32.500 -0.781 0.000 0.720 234 K HN 0.585 nan 8.250 nan 0.000 0.450 235 S N 1.037 116.425 115.700 -0.520 0.000 2.440 235 S HA -0.139 4.330 4.470 -0.002 0.000 0.238 235 S C 1.943 176.358 174.600 -0.308 0.000 1.010 235 S CA 0.936 58.940 58.200 -0.328 0.000 0.972 235 S CB -0.441 62.637 63.200 -0.204 0.000 0.774 235 S HN 0.231 nan 8.310 nan 0.000 0.501 236 I N 0.447 120.776 120.570 -0.402 0.000 2.333 236 I HA 0.006 4.174 4.170 -0.002 0.000 0.246 236 I C 2.557 178.464 176.117 -0.350 0.000 1.106 236 I CA 1.174 62.280 61.300 -0.323 0.000 1.411 236 I CB -0.213 37.625 38.000 -0.270 0.000 1.082 236 I HN 0.606 nan 8.210 nan 0.000 0.420 237 W N -0.529 120.546 121.300 -0.376 0.000 2.871 237 W HA 0.333 4.992 4.660 -0.002 0.000 0.267 237 W C 0.885 177.415 176.519 0.018 0.000 1.180 237 W CA -0.455 56.689 57.345 -0.335 0.000 1.463 237 W CB -0.586 28.481 29.460 -0.656 0.000 0.966 237 W HN -0.100 nan 8.180 nan 0.000 0.605 238 M N 2.617 121.956 119.600 -0.435 0.000 2.284 238 M HA 0.280 4.759 4.480 -0.002 0.000 0.351 238 M C 1.336 177.651 176.300 0.025 0.000 1.443 238 M CA 2.882 58.037 55.300 -0.242 0.000 1.031 238 M CB 0.405 32.657 32.600 -0.579 0.000 1.893 238 M HN 0.442 nan 8.290 nan 0.000 0.456 239 G N 3.132 111.958 108.800 0.044 0.000 2.234 239 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.235 239 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.235 239 G C 0.221 174.974 174.900 -0.245 0.000 0.997 239 G CA 0.563 45.592 45.100 -0.118 0.000 0.623 239 G HN 0.747 nan 8.290 nan 0.000 0.514 240 Y N 0.831 121.146 120.300 0.024 0.000 2.464 240 Y HA 0.445 4.993 4.550 -0.003 0.000 0.288 240 Y C 2.071 178.033 175.900 0.104 0.000 1.133 240 Y CA 0.468 58.548 58.100 -0.033 0.000 1.223 240 Y CB 0.088 38.316 38.460 -0.387 0.000 1.187 240 Y HN 0.525 nan 8.280 nan 0.000 0.539 241 I N -0.371 120.404 120.570 0.341 0.000 2.612 241 I HA 0.400 4.569 4.170 -0.002 0.000 0.295 241 I C -0.582 175.672 176.117 0.229 0.000 1.011 241 I CA -0.944 60.570 61.300 0.356 0.000 1.326 241 I CB 1.117 39.341 38.000 0.374 0.000 1.427 241 I HN -0.184 nan 8.210 nan 0.000 0.537 242 K N 3.122 123.587 120.400 0.109 0.000 2.270 242 K HA 0.329 4.647 4.320 -0.002 0.000 0.255 242 K C -1.411 174.914 176.600 -0.458 0.000 0.936 242 K CA -0.534 55.589 56.287 -0.274 0.000 0.809 242 K CB 2.084 34.241 32.500 -0.573 0.000 1.131 242 K HN 0.638 nan 8.250 nan 0.000 0.427 243 D N 2.267 122.229 120.400 -0.730 0.000 2.485 243 D HA 0.166 4.804 4.640 -0.002 0.000 0.256 243 D C 0.075 176.042 176.300 -0.554 0.000 1.141 243 D CA -0.397 53.048 54.000 -0.924 0.000 0.942 243 D CB 0.107 40.085 40.800 -1.370 0.000 1.003 243 D HN 0.309 nan 8.370 nan 0.000 0.507 244 Y N 0.977 121.164 120.300 -0.188 0.000 2.286 244 Y HA 0.053 4.601 4.550 -0.002 0.000 0.293 244 Y C 1.709 177.553 175.900 -0.094 0.000 1.124 244 Y CA 0.709 58.737 58.100 -0.120 0.000 1.178 244 Y CB 0.326 38.742 38.460 -0.073 0.000 1.010 244 Y HN 0.326 nan 8.280 nan 0.000 0.536 245 E N -0.534 119.708 120.200 0.070 0.000 2.499 245 E HA 0.222 4.571 4.350 -0.002 0.000 0.199 245 E C 0.849 177.446 176.600 -0.005 0.000 1.016 245 E CA 0.413 56.842 56.400 0.048 0.000 0.933 245 E CB 0.119 29.873 29.700 0.091 0.000 1.050 245 E HN 0.359 nan 8.360 nan 0.000 0.462 246 G N 1.515 110.267 108.800 -0.080 0.000 2.370 246 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.295 246 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.295 246 G C 0.534 175.420 174.900 -0.022 0.000 1.045 246 G CA 0.207 45.258 45.100 -0.081 0.000 1.199 246 G HN 0.433 nan 8.290 nan 0.000 0.513 247 G N -0.857 107.944 108.800 0.003 0.000 2.531 247 G HA2 0.716 4.674 3.960 -0.002 0.000 0.281 247 G HA3 0.716 4.674 3.960 -0.002 0.000 0.281 247 G C 0.009 175.009 174.900 0.167 0.000 1.382 247 G CA 0.158 45.317 45.100 0.099 0.000 1.045 247 G HN 0.662 nan 8.290 nan 0.000 0.533 248 T N 0.954 115.578 114.554 0.116 0.000 2.743 248 T HA 0.316 4.665 4.350 -0.002 0.000 0.292 248 T C -0.109 174.563 174.700 -0.046 0.000 0.972 248 T CA -0.269 61.864 62.100 0.055 0.000 0.967 248 T CB 1.230 70.103 68.868 0.009 0.000 0.926 248 T HN 0.332 nan 8.240 nan 0.000 0.459 249 L N 4.984 126.123 121.223 -0.140 0.000 2.499 249 L HA 0.412 4.750 4.340 -0.002 0.000 0.273 249 L C -0.392 176.277 176.870 -0.335 0.000 1.195 249 L CA 0.842 55.376 54.840 -0.509 0.000 0.882 249 L CB -0.205 41.454 42.059 -0.667 0.000 1.133 249 L HN 0.658 nan 8.230 nan 0.000 0.483 250 M N 4.948 124.342 119.600 -0.344 0.000 2.501 250 M HA 0.420 4.898 4.480 -0.002 0.000 0.293 250 M C -0.969 175.263 176.300 -0.113 0.000 1.192 250 M CA -0.518 54.687 55.300 -0.159 0.000 0.886 250 M CB 2.323 34.877 32.600 -0.077 0.000 1.710 250 M HN 0.609 nan 8.290 nan 0.000 0.457 251 Q N 1.106 120.856 119.800 -0.084 0.000 2.377 251 Q HA 0.650 4.988 4.340 -0.002 0.000 0.271 251 Q C -1.993 173.832 176.000 -0.290 0.000 1.077 251 Q CA -0.635 55.069 55.803 -0.166 0.000 0.820 251 Q CB 2.963 31.582 28.738 -0.198 0.000 1.347 251 Q HN 0.903 nan 8.270 nan 0.000 0.444 252 C N 1.998 121.008 119.300 -0.482 0.000 2.441 252 C HA 0.733 5.192 4.460 -0.002 0.000 0.318 252 C C -0.922 173.909 174.990 -0.265 0.000 1.222 252 C CA -0.183 58.465 59.018 -0.617 0.000 1.474 252 C CB 1.241 28.219 27.740 -1.270 0.000 2.125 252 C HN 0.820 nan 8.230 nan 0.000 0.479 253 S N 6.153 121.733 115.700 -0.201 0.000 2.530 253 S HA 0.672 5.141 4.470 -0.002 0.000 0.322 253 S C -0.484 173.929 174.600 -0.311 0.000 1.085 253 S CA -0.439 57.628 58.200 -0.221 0.000 1.096 253 S CB 1.162 64.328 63.200 -0.056 0.000 0.988 253 S HN 0.748 nan 8.310 nan 0.000 0.466 254 M N 2.336 121.673 119.600 -0.438 0.000 2.753 254 M HA 0.556 5.034 4.480 -0.002 0.000 0.299 254 M C -0.274 175.832 176.300 -0.324 0.000 1.219 254 M CA -0.534 54.564 55.300 -0.336 0.000 0.900 254 M CB 0.448 32.838 32.600 -0.350 0.000 1.628 254 M HN 0.420 nan 8.290 nan 0.000 0.502 255 L N 1.594 122.683 121.223 -0.223 0.000 2.464 255 L HA 0.341 4.679 4.340 -0.002 0.000 0.264 255 L C -2.030 174.729 176.870 -0.186 0.000 1.199 255 L CA -1.772 52.959 54.840 -0.180 0.000 0.818 255 L CB -0.059 41.925 42.059 -0.124 0.000 1.102 255 L HN 0.371 nan 8.230 nan 0.000 0.473 256 P HA 0.023 nan 4.420 nan 0.000 0.271 256 P C -0.656 176.581 177.300 -0.105 0.000 1.233 256 P CA -0.468 62.554 63.100 -0.130 0.000 0.789 256 P CB 0.375 32.015 31.700 -0.100 0.000 0.951 257 R N 1.359 121.804 120.500 -0.091 0.000 2.638 257 R HA 0.020 4.359 4.340 -0.002 0.000 0.268 257 R C 0.652 176.926 176.300 -0.044 0.000 1.006 257 R CA 0.541 56.602 56.100 -0.065 0.000 1.088 257 R CB -0.186 30.083 30.300 -0.051 0.000 0.950 257 R HN 0.412 nan 8.270 nan 0.000 0.419 258 I N 1.590 122.141 120.570 -0.032 0.000 4.518 258 I HA 0.139 4.307 4.170 -0.002 0.000 0.231 258 I C 0.536 176.660 176.117 0.013 0.000 1.003 258 I CA -0.527 60.762 61.300 -0.019 0.000 1.610 258 I CB -0.213 37.769 38.000 -0.030 0.000 1.481 258 I HN 0.465 nan 8.210 nan 0.000 0.462 259 R N 1.040 121.545 120.500 0.007 0.000 2.537 259 R HA 0.088 4.426 4.340 -0.002 0.000 0.280 259 R C -1.498 174.857 176.300 0.092 0.000 1.058 259 R CA 0.467 56.581 56.100 0.023 0.000 1.057 259 R CB -0.049 30.242 30.300 -0.016 0.000 0.973 259 R HN 0.234 nan 8.270 nan 0.000 0.438 260 Y N 4.217 124.495 120.300 -0.037 0.000 2.399 260 Y HA 0.298 4.846 4.550 -0.002 0.000 0.327 260 Y C -1.037 174.849 175.900 -0.023 0.000 1.111 260 Y CA -0.668 57.412 58.100 -0.032 0.000 1.047 260 Y CB 1.010 39.453 38.460 -0.029 0.000 1.259 260 Y HN 0.596 nan 8.280 nan 0.000 0.434 261 L N 2.894 123.581 121.223 -0.893 0.000 2.678 261 L HA 0.332 4.671 4.340 -0.002 0.000 0.187 261 L C -0.656 175.720 176.870 -0.823 0.000 1.073 261 L CA 0.135 54.594 54.840 -0.635 0.000 0.883 261 L CB 0.598 42.477 42.059 -0.300 0.000 1.501 261 L HN 0.702 nan 8.230 nan 0.000 0.488 262 D N 0.000 119.976 120.400 -0.707 0.000 6.856 262 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 262 D CA 0.000 53.773 54.000 -0.378 0.000 0.868 262 D CB 0.000 40.698 40.800 -0.170 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683