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 1odd_1_A DATA FIRST_RESID 136 DATA SEQUENCE AVIAFGKFKL NLGTREMFRE DEPMPLTSGE FAVLKALVSH PREPLSRDKL DATA SEQUENCE MNLARGREYS AMERSIDVQI SRLRRMVEED PAHPRYIQTV WGLGYVFVPD 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 136 A HA 0.000 nan 4.320 nan 0.000 0.244 136 A C 0.000 177.619 177.584 0.058 0.000 1.274 136 A CA 0.000 52.062 52.037 0.041 0.000 0.836 136 A CB 0.000 19.021 19.000 0.036 0.000 0.831 137 V N 3.779 123.731 119.914 0.065 0.000 2.370 137 V HA 0.436 4.556 4.120 0.000 0.000 0.283 137 V C -0.526 175.627 176.094 0.098 0.000 1.023 137 V CA -0.572 61.781 62.300 0.088 0.000 0.857 137 V CB 1.411 33.283 31.823 0.082 0.000 0.985 137 V HN 0.436 nan 8.190 nan 0.000 0.443 138 I N 4.182 124.825 120.570 0.121 0.000 2.474 138 I HA 0.571 4.741 4.170 0.000 0.000 0.287 138 I C 0.518 176.771 176.117 0.226 0.000 1.048 138 I CA 0.110 61.508 61.300 0.163 0.000 1.383 138 I CB 1.313 39.390 38.000 0.127 0.000 1.412 138 I HN 0.693 nan 8.210 nan 0.000 0.531 139 A N 7.577 130.551 122.820 0.256 0.000 2.343 139 A HA 0.848 5.168 4.320 0.000 0.000 0.308 139 A C -1.081 176.700 177.584 0.328 0.000 1.092 139 A CA -0.412 51.736 52.037 0.185 0.000 0.751 139 A CB 1.087 20.144 19.000 0.094 0.000 1.203 139 A HN 0.552 nan 8.150 nan 0.000 0.452 140 F N 0.528 120.522 119.950 0.073 0.000 2.588 140 F HA 0.744 5.271 4.527 0.000 0.000 0.314 140 F C 0.618 176.337 175.800 -0.134 0.000 1.134 140 F CA -0.480 57.500 58.000 -0.033 0.000 0.961 140 F CB 0.603 39.541 39.000 -0.105 0.000 1.239 140 F HN 1.669 nan 8.300 nan 0.000 0.448 141 G N 3.356 112.171 108.800 0.026 0.000 2.622 141 G HA2 -0.375 3.585 3.960 0.000 0.000 0.307 141 G HA3 -0.375 3.585 3.960 0.000 0.000 0.307 141 G C 0.557 175.383 174.900 -0.123 0.000 1.226 141 G CA 0.708 45.850 45.100 0.069 0.000 0.997 141 G HN 1.344 nan 8.290 nan 0.000 0.551 142 K N 0.129 120.328 120.400 -0.336 0.000 2.410 142 K HA 0.491 4.811 4.320 0.000 0.000 0.200 142 K C -0.129 175.995 176.600 -0.794 0.000 1.023 142 K CA -0.174 55.797 56.287 -0.526 0.000 1.149 142 K CB 0.117 32.258 32.500 -0.599 0.000 0.859 142 K HN 0.259 nan 8.250 nan 0.000 0.514 143 F N 1.680 121.356 119.950 -0.457 0.000 2.470 143 F HA 0.457 4.984 4.527 0.001 0.000 0.329 143 F C 0.019 175.549 175.800 -0.451 0.000 1.072 143 F CA -0.943 56.714 58.000 -0.572 0.000 0.989 143 F CB 1.677 40.011 39.000 -1.109 0.000 1.193 143 F HN -0.247 nan 8.300 nan 0.000 0.481 144 K N 2.772 123.164 120.400 -0.013 0.000 2.578 144 K HA 0.551 4.871 4.320 0.000 0.000 0.250 144 K C -1.864 174.840 176.600 0.173 0.000 0.955 144 K CA -0.794 55.542 56.287 0.080 0.000 0.825 144 K CB 2.519 35.094 32.500 0.126 0.000 1.151 144 K HN 0.421 nan 8.250 nan 0.000 0.432 145 L N 2.677 123.998 121.223 0.163 0.000 2.362 145 L HA 0.432 4.772 4.340 0.000 0.000 0.275 145 L C -1.150 175.814 176.870 0.157 0.000 0.998 145 L CA -0.310 54.632 54.840 0.170 0.000 0.820 145 L CB 1.656 43.839 42.059 0.206 0.000 1.270 145 L HN 0.578 nan 8.230 nan 0.000 0.415 146 N N 3.867 122.654 118.700 0.144 0.000 2.501 146 N HA 0.320 5.060 4.740 0.000 0.000 0.245 146 N C 0.737 176.330 175.510 0.139 0.000 0.974 146 N CA -0.426 52.699 53.050 0.125 0.000 0.941 146 N CB 0.750 39.307 38.487 0.116 0.000 1.122 146 N HN 0.795 nan 8.380 nan 0.000 0.507 147 L N 2.165 123.485 121.223 0.162 0.000 2.131 147 L HA -0.001 4.339 4.340 0.000 0.000 0.210 147 L C 2.309 179.313 176.870 0.224 0.000 1.092 147 L CA 1.193 56.186 54.840 0.254 0.000 0.759 147 L CB -0.404 41.734 42.059 0.132 0.000 0.903 147 L HN 0.667 nan 8.230 nan 0.000 0.435 148 G N 0.009 108.875 108.800 0.110 0.000 2.414 148 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 148 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 148 G C 1.656 176.563 174.900 0.012 0.000 1.188 148 G CA 1.243 46.383 45.100 0.067 0.000 0.783 148 G HN 0.433 nan 8.290 nan 0.000 0.537 149 T N -3.162 111.385 114.554 -0.012 0.000 3.081 149 T HA 0.202 4.552 4.350 0.000 0.000 0.255 149 T C 1.398 175.992 174.700 -0.177 0.000 1.113 149 T CA 0.764 62.825 62.100 -0.065 0.000 1.082 149 T CB 0.163 69.019 68.868 -0.020 0.000 0.939 149 T HN 0.373 nan 8.240 nan 0.000 0.506 150 R N 0.793 121.147 120.500 -0.243 0.000 3.872 150 R HA -0.137 4.203 4.340 0.000 0.000 0.341 150 R C -1.202 174.916 176.300 -0.303 0.000 1.172 150 R CA 0.717 56.505 56.100 -0.520 0.000 0.901 150 R CB -1.944 27.840 30.300 -0.860 0.000 1.422 150 R HN 0.666 nan 8.270 nan 0.000 0.523 151 E N 0.664 120.760 120.200 -0.174 0.000 2.249 151 E HA 0.386 4.736 4.350 0.000 0.000 0.280 151 E C -0.116 176.311 176.600 -0.288 0.000 1.016 151 E CA -0.225 56.026 56.400 -0.247 0.000 0.830 151 E CB 1.497 31.133 29.700 -0.107 0.000 1.081 151 E HN 0.210 nan 8.360 nan 0.000 0.395 152 M N 3.210 122.477 119.600 -0.555 0.000 2.446 152 M HA 0.489 4.969 4.480 0.000 0.000 0.294 152 M C -1.983 173.882 176.300 -0.726 0.000 1.158 152 M CA -0.519 54.551 55.300 -0.384 0.000 0.899 152 M CB 1.270 33.792 32.600 -0.130 0.000 1.687 152 M HN 0.455 nan 8.290 nan 0.000 0.455 153 F N 2.116 122.088 119.950 0.037 0.000 2.565 153 F HA 0.590 5.117 4.527 0.000 0.000 0.313 153 F C -0.343 175.443 175.800 -0.023 0.000 1.091 153 F CA -0.749 57.253 58.000 0.004 0.000 0.915 153 F CB 1.813 40.793 39.000 -0.034 0.000 1.208 153 F HN 0.465 nan 8.300 nan 0.000 0.453 154 R N 1.954 122.510 120.500 0.093 0.000 2.275 154 R HA 0.285 4.625 4.340 0.000 0.000 0.326 154 R C -0.488 175.715 176.300 -0.162 0.000 0.973 154 R CA -0.175 55.809 56.100 -0.193 0.000 0.854 154 R CB 0.484 30.737 30.300 -0.077 0.000 1.156 154 R HN 0.912 nan 8.270 nan 0.000 0.487 155 E N 2.770 122.830 120.200 -0.233 0.000 2.360 155 E HA -0.341 4.009 4.350 0.000 0.000 0.238 155 E C -0.557 176.000 176.600 -0.071 0.000 1.186 155 E CA 0.973 57.283 56.400 -0.149 0.000 0.719 155 E CB -0.752 28.866 29.700 -0.137 0.000 1.236 155 E HN 0.893 nan 8.360 nan 0.000 0.386 156 D N -1.318 119.063 120.400 -0.032 0.000 3.028 156 D HA -0.173 4.467 4.640 0.000 0.000 0.207 156 D C -0.457 175.909 176.300 0.109 0.000 1.100 156 D CA 1.670 55.651 54.000 -0.032 0.000 0.995 156 D CB -0.417 40.318 40.800 -0.109 0.000 1.108 156 D HN 0.548 nan 8.370 nan 0.000 0.421 157 E N 1.491 121.782 120.200 0.151 0.000 2.174 157 E HA 0.309 4.659 4.350 0.000 0.000 0.282 157 E C -2.267 174.471 176.600 0.230 0.000 0.992 157 E CA -1.653 54.841 56.400 0.157 0.000 0.803 157 E CB 1.301 31.037 29.700 0.061 0.000 1.090 157 E HN 0.088 nan 8.360 nan 0.000 0.396 158 P HA -0.059 nan 4.420 nan 0.000 0.267 158 P C -0.710 176.526 177.300 -0.107 0.000 1.209 158 P CA 0.394 63.458 63.100 -0.059 0.000 0.763 158 P CB 0.324 32.022 31.700 -0.003 0.000 0.816 159 M N 4.159 123.644 119.600 -0.192 0.000 2.393 159 M HA 0.656 5.136 4.480 0.000 0.000 0.316 159 M C -2.834 173.389 176.300 -0.128 0.000 1.087 159 M CA -2.613 52.631 55.300 -0.092 0.000 0.937 159 M CB 2.742 35.340 32.600 -0.003 0.000 1.668 159 M HN 0.042 nan 8.290 nan 0.000 0.438 160 P HA 0.445 nan 4.420 nan 0.000 0.284 160 P C -1.555 175.712 177.300 -0.055 0.000 1.253 160 P CA -0.396 62.654 63.100 -0.084 0.000 0.800 160 P CB 1.597 33.261 31.700 -0.059 0.000 0.961 161 L N 2.704 123.892 121.223 -0.059 0.000 2.342 161 L HA 0.284 4.624 4.340 0.000 0.000 0.276 161 L C 1.241 178.112 176.870 0.001 0.000 0.997 161 L CA -0.605 54.231 54.840 -0.006 0.000 0.838 161 L CB 1.720 43.811 42.059 0.052 0.000 1.224 161 L HN 0.479 nan 8.230 nan 0.000 0.416 162 T N -1.330 113.231 114.554 0.010 0.000 2.795 162 T HA -0.003 4.348 4.350 0.000 0.000 0.314 162 T C 1.452 176.179 174.700 0.046 0.000 1.069 162 T CA -0.023 62.085 62.100 0.014 0.000 1.071 162 T CB 1.089 69.963 68.868 0.009 0.000 0.988 162 T HN 0.694 nan 8.240 nan 0.000 0.543 163 S N 1.254 116.976 115.700 0.036 0.000 2.365 163 S HA -0.078 4.392 4.470 0.000 0.000 0.225 163 S C 2.354 176.969 174.600 0.024 0.000 1.039 163 S CA 1.209 59.446 58.200 0.061 0.000 1.033 163 S CB -1.642 61.572 63.200 0.024 0.000 0.887 163 S HN 1.093 nan 8.310 nan 0.000 0.447 164 G N 1.331 110.091 108.800 -0.067 0.000 2.422 164 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 164 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 164 G C 1.382 176.240 174.900 -0.069 0.000 1.146 164 G CA 0.795 45.830 45.100 -0.109 0.000 0.769 164 G HN 0.671 nan 8.290 nan 0.000 0.547 165 E N -0.502 119.681 120.200 -0.027 0.000 2.072 165 E HA -0.041 4.310 4.350 0.000 0.000 0.191 165 E C 2.049 178.642 176.600 -0.012 0.000 0.985 165 E CA 0.643 57.025 56.400 -0.029 0.000 0.801 165 E CB -0.226 29.470 29.700 -0.007 0.000 0.750 165 E HN 0.406 nan 8.360 nan 0.000 0.452 166 F N 1.761 121.660 119.950 -0.085 0.000 2.102 166 F HA -0.169 4.358 4.527 0.000 0.000 0.298 166 F C 2.183 177.934 175.800 -0.080 0.000 1.105 166 F CA 1.448 59.400 58.000 -0.079 0.000 1.239 166 F CB -0.547 38.413 39.000 -0.066 0.000 0.991 166 F HN -0.042 nan 8.300 nan 0.000 0.474 167 A N -0.112 122.564 122.820 -0.240 0.000 1.908 167 A HA -0.156 4.164 4.320 0.000 0.000 0.218 167 A C 2.312 179.724 177.584 -0.287 0.000 1.181 167 A CA 2.265 54.123 52.037 -0.298 0.000 0.627 167 A CB -1.405 17.516 19.000 -0.133 0.000 0.818 167 A HN 0.293 nan 8.150 nan 0.000 0.445 168 V N -0.611 119.175 119.914 -0.214 0.000 2.379 168 V HA -0.166 3.955 4.120 0.000 0.000 0.245 168 V C 2.438 178.399 176.094 -0.222 0.000 1.044 168 V CA 1.695 63.881 62.300 -0.191 0.000 1.036 168 V CB -0.702 31.026 31.823 -0.159 0.000 0.664 168 V HN 0.545 nan 8.190 nan 0.000 0.453 169 L N 0.514 121.588 121.223 -0.248 0.000 2.056 169 L HA -0.132 4.209 4.340 0.000 0.000 0.207 169 L C 2.413 179.078 176.870 -0.341 0.000 1.078 169 L CA 2.075 56.755 54.840 -0.266 0.000 0.749 169 L CB -0.792 41.149 42.059 -0.197 0.000 0.901 169 L HN 0.265 nan 8.230 nan 0.000 0.433 170 K N -0.746 119.378 120.400 -0.459 0.000 2.057 170 K HA -0.174 4.146 4.320 0.000 0.000 0.207 170 K C 1.991 178.439 176.600 -0.253 0.000 1.049 170 K CA 1.346 57.362 56.287 -0.451 0.000 0.931 170 K CB -0.221 31.827 32.500 -0.754 0.000 0.714 170 K HN 0.411 nan 8.250 nan 0.000 0.440 171 A N 1.514 124.212 122.820 -0.203 0.000 1.883 171 A HA -0.162 4.158 4.320 0.000 0.000 0.217 171 A C 2.168 179.768 177.584 0.027 0.000 1.186 171 A CA 1.476 53.478 52.037 -0.057 0.000 0.624 171 A CB -0.703 18.226 19.000 -0.119 0.000 0.822 171 A HN 0.331 nan 8.150 nan 0.000 0.444 172 L N -0.762 120.409 121.223 -0.086 0.000 1.994 172 L HA -0.169 4.172 4.340 0.000 0.000 0.208 172 L C 2.561 179.378 176.870 -0.088 0.000 1.071 172 L CA 1.325 56.138 54.840 -0.045 0.000 0.745 172 L CB -0.576 41.429 42.059 -0.091 0.000 0.892 172 L HN 0.251 nan 8.230 nan 0.000 0.431 173 V N -0.155 119.519 119.914 -0.400 0.000 2.490 173 V HA -0.242 3.878 4.120 0.000 0.000 0.250 173 V C 2.429 178.353 176.094 -0.283 0.000 1.061 173 V CA 1.979 63.849 62.300 -0.716 0.000 1.064 173 V CB -0.440 30.907 31.823 -0.793 0.000 0.670 173 V HN 0.629 nan 8.190 nan 0.000 0.461 174 S N -1.305 114.301 115.700 -0.155 0.000 2.603 174 S HA -0.016 4.454 4.470 0.000 0.000 0.220 174 S C 0.640 175.042 174.600 -0.330 0.000 0.967 174 S CA 0.234 58.322 58.200 -0.186 0.000 0.920 174 S CB -0.351 62.731 63.200 -0.197 0.000 0.773 174 S HN 0.762 nan 8.310 nan 0.000 0.529 175 H N 1.921 120.982 119.070 -0.014 0.000 2.439 175 H HA 0.375 4.932 4.556 0.000 0.000 0.230 175 H C -2.896 172.483 175.328 0.086 0.000 1.420 175 H CA -1.759 54.304 56.048 0.024 0.000 1.305 175 H CB 0.500 30.264 29.762 0.004 0.000 1.667 175 H HN 0.283 nan 8.280 nan 0.000 0.515 176 P HA -0.034 nan 4.420 nan 0.000 0.260 176 P C 0.007 177.373 177.300 0.111 0.000 1.185 176 P CA 0.310 63.553 63.100 0.239 0.000 0.763 176 P CB 0.711 32.540 31.700 0.215 0.000 0.776 177 R N 0.023 120.559 120.500 0.060 0.000 3.951 177 R HA -0.183 4.158 4.340 0.000 0.000 0.352 177 R C -0.234 176.085 176.300 0.032 0.000 1.178 177 R CA 1.010 57.116 56.100 0.011 0.000 0.949 177 R CB -1.851 28.442 30.300 -0.011 0.000 1.452 177 R HN 0.630 nan 8.270 nan 0.000 0.540 178 E N 0.809 121.051 120.200 0.071 0.000 2.073 178 E HA 0.231 4.581 4.350 0.000 0.000 0.269 178 E C -2.462 174.160 176.600 0.037 0.000 0.917 178 E CA -2.144 54.293 56.400 0.062 0.000 0.757 178 E CB 1.331 31.100 29.700 0.115 0.000 1.111 178 E HN -0.053 nan 8.360 nan 0.000 0.410 179 P HA 0.029 nan 4.420 nan 0.000 0.267 179 P C -0.913 176.376 177.300 -0.019 0.000 1.205 179 P CA 0.269 63.362 63.100 -0.011 0.000 0.765 179 P CB 0.496 32.176 31.700 -0.033 0.000 0.828 180 L N 2.309 123.525 121.223 -0.012 0.000 2.333 180 L HA 0.399 4.739 4.340 0.000 0.000 0.280 180 L C 0.898 177.762 176.870 -0.011 0.000 1.004 180 L CA -0.754 54.065 54.840 -0.035 0.000 0.820 180 L CB 1.708 43.726 42.059 -0.068 0.000 1.247 180 L HN 0.370 nan 8.230 nan 0.000 0.416 181 S N 2.444 118.127 115.700 -0.028 0.000 2.606 181 S HA 0.225 4.696 4.470 0.000 0.000 0.257 181 S C 1.056 175.664 174.600 0.012 0.000 1.327 181 S CA -0.426 57.762 58.200 -0.020 0.000 0.984 181 S CB 0.936 64.121 63.200 -0.025 0.000 0.941 181 S HN 0.665 nan 8.310 nan 0.000 0.576 182 R N 0.236 120.753 120.500 0.027 0.000 2.092 182 R HA -0.054 4.287 4.340 0.000 0.000 0.231 182 R C 1.494 177.801 176.300 0.012 0.000 1.119 182 R CA 1.463 57.594 56.100 0.051 0.000 0.970 182 R CB -0.471 29.866 30.300 0.061 0.000 0.864 182 R HN 0.654 nan 8.270 nan 0.000 0.440 183 D N 0.726 121.125 120.400 -0.002 0.000 2.097 183 D HA -0.164 4.477 4.640 0.000 0.000 0.195 183 D C 1.721 178.005 176.300 -0.027 0.000 0.989 183 D CA 1.245 55.238 54.000 -0.012 0.000 0.827 183 D CB -0.045 40.748 40.800 -0.012 0.000 0.966 183 D HN 0.104 nan 8.370 nan 0.000 0.456 184 K N 0.029 120.407 120.400 -0.036 0.000 2.097 184 K HA -0.135 4.185 4.320 0.000 0.000 0.206 184 K C 1.993 178.544 176.600 -0.082 0.000 1.049 184 K CA 0.607 56.856 56.287 -0.064 0.000 0.933 184 K CB -0.071 32.381 32.500 -0.080 0.000 0.717 184 K HN -0.054 nan 8.250 nan 0.000 0.442 185 L N 0.967 122.152 121.223 -0.063 0.000 1.994 185 L HA -0.148 4.192 4.340 0.000 0.000 0.208 185 L C 2.298 179.128 176.870 -0.067 0.000 1.071 185 L CA 1.695 56.493 54.840 -0.071 0.000 0.745 185 L CB -0.811 41.230 42.059 -0.031 0.000 0.892 185 L HN 0.345 nan 8.230 nan 0.000 0.431 186 M N -0.812 118.761 119.600 -0.045 0.000 2.106 186 M HA -0.260 4.220 4.480 0.000 0.000 0.259 186 M C 2.019 178.292 176.300 -0.044 0.000 1.068 186 M CA 1.664 56.938 55.300 -0.043 0.000 1.100 186 M CB -1.480 31.104 32.600 -0.026 0.000 1.351 186 M HN 0.413 nan 8.290 nan 0.000 0.404 187 N N -0.071 118.604 118.700 -0.043 0.000 2.142 187 N HA -0.065 4.676 4.740 0.000 0.000 0.186 187 N C 1.781 177.265 175.510 -0.044 0.000 1.023 187 N CA 0.869 53.897 53.050 -0.037 0.000 0.852 187 N CB -0.054 38.412 38.487 -0.034 0.000 0.998 187 N HN 0.255 nan 8.380 nan 0.000 0.424 188 L N 0.378 121.562 121.223 -0.065 0.000 2.141 188 L HA -0.022 4.318 4.340 0.000 0.000 0.209 188 L C 2.366 179.194 176.870 -0.069 0.000 1.094 188 L CA 0.522 55.322 54.840 -0.067 0.000 0.763 188 L CB -0.391 41.600 42.059 -0.114 0.000 0.908 188 L HN 0.223 nan 8.230 nan 0.000 0.437 189 A N -0.090 122.681 122.820 -0.082 0.000 2.015 189 A HA -0.095 4.225 4.320 0.000 0.000 0.219 189 A C 1.206 178.749 177.584 -0.068 0.000 1.163 189 A CA 0.376 52.356 52.037 -0.095 0.000 0.646 189 A CB -0.386 18.552 19.000 -0.102 0.000 0.806 189 A HN 0.279 nan 8.150 nan 0.000 0.448 190 R N 0.016 120.489 120.500 -0.046 0.000 2.504 190 R HA 0.299 4.639 4.340 0.000 0.000 0.291 190 R C 0.560 176.854 176.300 -0.009 0.000 0.974 190 R CA 0.515 56.600 56.100 -0.024 0.000 1.077 190 R CB 0.180 30.472 30.300 -0.014 0.000 0.926 190 R HN 0.422 nan 8.270 nan 0.000 0.407 191 G N 0.875 109.678 108.800 0.006 0.000 3.086 191 G HA2 0.201 4.162 3.960 0.000 0.000 0.282 191 G HA3 0.201 4.162 3.960 0.000 0.000 0.282 191 G C 0.014 174.934 174.900 0.034 0.000 1.343 191 G CA -0.701 44.414 45.100 0.024 0.000 0.895 191 G HN 0.394 nan 8.290 nan 0.000 0.557 192 R N 0.088 120.613 120.500 0.041 0.000 2.319 192 R HA 0.126 4.466 4.340 0.000 0.000 0.204 192 R C 0.537 176.869 176.300 0.053 0.000 0.954 192 R CA 0.369 56.494 56.100 0.041 0.000 1.066 192 R CB -0.445 29.876 30.300 0.035 0.000 0.991 192 R HN 0.782 nan 8.270 nan 0.000 0.486 193 E N -1.423 118.816 120.200 0.065 0.000 2.423 193 E HA 0.130 4.480 4.350 0.000 0.000 0.269 193 E C -1.203 175.472 176.600 0.126 0.000 0.948 193 E CA -1.067 55.390 56.400 0.094 0.000 0.802 193 E CB 0.609 30.363 29.700 0.090 0.000 1.339 193 E HN -0.015 nan 8.360 nan 0.000 0.445 194 Y N 1.866 122.176 120.300 0.016 0.000 2.584 194 Y HA 0.266 4.816 4.550 0.000 0.000 0.351 194 Y C 0.062 175.973 175.900 0.019 0.000 1.030 194 Y CA 0.897 59.005 58.100 0.014 0.000 1.332 194 Y CB 0.468 38.934 38.460 0.009 0.000 1.148 194 Y HN 0.709 nan 8.280 nan 0.000 0.528 195 S N 3.457 118.970 115.700 -0.311 0.000 3.916 195 S HA 0.169 4.640 4.470 0.000 0.000 0.231 195 S C 1.722 176.143 174.600 -0.298 0.000 1.161 195 S CA 0.164 58.172 58.200 -0.320 0.000 0.938 195 S CB -0.637 62.502 63.200 -0.102 0.000 1.170 195 S HN 0.599 nan 8.310 nan 0.000 0.508 196 A N 2.058 124.774 122.820 -0.174 0.000 2.019 196 A HA 0.227 4.547 4.320 0.000 0.000 0.219 196 A C 2.012 179.518 177.584 -0.130 0.000 1.164 196 A CA 1.510 53.471 52.037 -0.126 0.000 0.644 196 A CB -0.952 18.005 19.000 -0.071 0.000 0.805 196 A HN 0.626 nan 8.150 nan 0.000 0.449 197 M N -1.109 118.393 119.600 -0.163 0.000 2.431 197 M HA 0.125 4.605 4.480 0.000 0.000 0.237 197 M C 1.518 177.731 176.300 -0.144 0.000 1.130 197 M CA 0.311 55.565 55.300 -0.078 0.000 1.002 197 M CB 0.094 32.740 32.600 0.077 0.000 1.524 197 M HN 0.559 nan 8.290 nan 0.000 0.482 198 E N 1.298 121.253 120.200 -0.408 0.000 2.028 198 E HA -0.075 4.275 4.350 0.000 0.000 0.191 198 E C 0.611 177.165 176.600 -0.077 0.000 0.988 198 E CA 0.995 57.174 56.400 -0.368 0.000 0.799 198 E CB 0.669 30.103 29.700 -0.442 0.000 0.755 198 E HN 0.204 nan 8.360 nan 0.000 0.447 199 R N -0.421 120.030 120.500 -0.081 0.000 2.766 199 R HA 0.192 4.532 4.340 0.000 0.000 0.270 199 R C -1.004 175.275 176.300 -0.034 0.000 1.035 199 R CA -0.369 55.712 56.100 -0.033 0.000 0.911 199 R CB 1.286 31.568 30.300 -0.030 0.000 1.243 199 R HN 0.162 nan 8.270 nan 0.000 0.460 200 S N 1.068 116.759 115.700 -0.015 0.000 2.549 200 S HA 0.099 4.569 4.470 0.000 0.000 0.279 200 S C 1.820 176.409 174.600 -0.019 0.000 1.321 200 S CA -0.548 57.647 58.200 -0.008 0.000 1.054 200 S CB 0.299 63.503 63.200 0.007 0.000 0.899 200 S HN 0.463 nan 8.310 nan 0.000 0.497 201 I N 2.101 122.664 120.570 -0.013 0.000 2.143 201 I HA -0.218 3.952 4.170 0.000 0.000 0.245 201 I C 1.916 178.006 176.117 -0.044 0.000 1.068 201 I CA 1.705 62.990 61.300 -0.026 0.000 1.326 201 I CB -1.496 36.516 38.000 0.020 0.000 1.028 201 I HN 0.676 nan 8.210 nan 0.000 0.412 202 D N 0.608 121.020 120.400 0.020 0.000 2.149 202 D HA -0.115 4.525 4.640 0.000 0.000 0.198 202 D C 2.376 178.656 176.300 -0.032 0.000 0.990 202 D CA 0.889 54.906 54.000 0.029 0.000 0.839 202 D CB -0.204 40.655 40.800 0.098 0.000 0.948 202 D HN 0.179 nan 8.370 nan 0.000 0.460 203 V N 0.921 120.820 119.914 -0.025 0.000 2.379 203 V HA -0.182 3.938 4.120 0.000 0.000 0.245 203 V C 2.449 178.508 176.094 -0.058 0.000 1.044 203 V CA 1.230 63.513 62.300 -0.029 0.000 1.036 203 V CB -0.327 31.488 31.823 -0.014 0.000 0.664 203 V HN 0.140 nan 8.190 nan 0.000 0.453 204 Q N -0.502 119.251 119.800 -0.078 0.000 2.084 204 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 204 Q C 2.326 178.244 176.000 -0.137 0.000 0.978 204 Q CA 1.454 57.198 55.803 -0.098 0.000 0.844 204 Q CB -0.347 28.326 28.738 -0.108 0.000 0.898 204 Q HN 0.462 nan 8.270 nan 0.000 0.426 205 I N 0.189 120.637 120.570 -0.203 0.000 2.179 205 I HA -0.209 3.961 4.170 0.000 0.000 0.242 205 I C 2.404 178.406 176.117 -0.191 0.000 1.088 205 I CA 1.050 62.165 61.300 -0.308 0.000 1.357 205 I CB -1.109 36.514 38.000 -0.628 0.000 1.051 205 I HN 0.151 nan 8.210 nan 0.000 0.409 206 S N 0.597 116.223 115.700 -0.125 0.000 2.359 206 S HA -0.193 4.277 4.470 0.000 0.000 0.224 206 S C 2.183 176.753 174.600 -0.048 0.000 1.035 206 S CA 1.359 59.522 58.200 -0.062 0.000 1.018 206 S CB -0.076 63.106 63.200 -0.029 0.000 0.876 206 S HN 0.350 nan 8.310 nan 0.000 0.448 207 R N 0.313 120.783 120.500 -0.051 0.000 2.083 207 R HA -0.005 4.336 4.340 0.000 0.000 0.237 207 R C 2.408 178.682 176.300 -0.043 0.000 1.137 207 R CA 1.673 57.751 56.100 -0.037 0.000 0.951 207 R CB -0.567 29.711 30.300 -0.037 0.000 0.851 207 R HN 0.399 nan 8.270 nan 0.000 0.434 208 L N 0.112 121.293 121.223 -0.070 0.000 2.083 208 L HA -0.177 4.164 4.340 0.000 0.000 0.209 208 L C 2.568 179.404 176.870 -0.057 0.000 1.083 208 L CA 1.382 56.177 54.840 -0.076 0.000 0.752 208 L CB -0.305 41.689 42.059 -0.108 0.000 0.899 208 L HN 0.152 nan 8.230 nan 0.000 0.433 209 R N -0.534 119.938 120.500 -0.047 0.000 2.115 209 R HA -0.152 4.188 4.340 0.000 0.000 0.230 209 R C 2.413 178.728 176.300 0.025 0.000 1.111 209 R CA 1.027 57.124 56.100 -0.005 0.000 0.976 209 R CB -0.232 30.061 30.300 -0.012 0.000 0.870 209 R HN 0.261 nan 8.270 nan 0.000 0.445 210 R N 0.423 120.932 120.500 0.013 0.000 2.115 210 R HA -0.078 4.262 4.340 0.000 0.000 0.230 210 R C 1.920 178.250 176.300 0.049 0.000 1.111 210 R CA 1.395 57.515 56.100 0.034 0.000 0.976 210 R CB 0.026 30.339 30.300 0.021 0.000 0.870 210 R HN 0.182 nan 8.270 nan 0.000 0.445 211 M N -0.321 119.291 119.600 0.020 0.000 2.236 211 M HA -0.060 4.420 4.480 0.000 0.000 0.266 211 M C 1.938 178.239 176.300 0.002 0.000 1.070 211 M CA 1.110 56.422 55.300 0.020 0.000 1.137 211 M CB 0.498 33.078 32.600 -0.033 0.000 1.378 211 M HN 0.151 nan 8.290 nan 0.000 0.426 212 V N -3.429 116.431 119.914 -0.089 0.000 3.528 212 V HA 0.256 4.377 4.120 0.000 0.000 0.294 212 V C 0.114 176.349 176.094 0.236 0.000 1.404 212 V CA -0.156 62.020 62.300 -0.207 0.000 1.065 212 V CB -0.061 31.503 31.823 -0.432 0.000 0.904 212 V HN 0.064 nan 8.190 nan 0.000 0.435 213 E N 1.028 121.354 120.200 0.211 0.000 2.191 213 E HA 0.404 4.755 4.350 0.000 0.000 0.274 213 E C 0.304 177.031 176.600 0.211 0.000 0.948 213 E CA -0.517 56.029 56.400 0.242 0.000 0.802 213 E CB 2.011 31.802 29.700 0.153 0.000 1.137 213 E HN 0.200 nan 8.360 nan 0.000 0.397 214 E N 0.764 121.087 120.200 0.206 0.000 2.107 214 E HA -0.102 4.248 4.350 0.000 0.000 0.191 214 E C -0.034 176.640 176.600 0.122 0.000 0.982 214 E CA 1.157 57.649 56.400 0.154 0.000 0.809 214 E CB 0.251 30.030 29.700 0.132 0.000 0.756 214 E HN 0.325 nan 8.360 nan 0.000 0.459 215 D N -1.030 119.445 120.400 0.124 0.000 2.402 215 D HA 0.183 4.823 4.640 0.000 0.000 0.252 215 D C -2.237 174.129 176.300 0.110 0.000 1.294 215 D CA -2.299 51.777 54.000 0.126 0.000 0.948 215 D CB 1.728 42.628 40.800 0.168 0.000 1.202 215 D HN -0.294 nan 8.370 nan 0.000 0.561 216 P HA -0.060 nan 4.420 nan 0.000 0.218 216 P C 0.991 178.291 177.300 -0.001 0.000 1.148 216 P CA 1.033 64.158 63.100 0.042 0.000 0.822 216 P CB 0.368 32.090 31.700 0.035 0.000 0.784 217 A N -1.398 121.411 122.820 -0.020 0.000 2.066 217 A HA -0.126 4.194 4.320 0.000 0.000 0.218 217 A C 0.441 177.752 177.584 -0.454 0.000 1.157 217 A CA 1.301 53.227 52.037 -0.185 0.000 0.670 217 A CB -1.109 17.794 19.000 -0.161 0.000 0.804 217 A HN 0.290 nan 8.150 nan 0.000 0.453 218 H N -0.605 118.480 119.070 0.024 0.000 2.379 218 H HA 0.281 4.837 4.556 0.001 0.000 0.229 218 H C -2.798 172.524 175.328 -0.010 0.000 1.423 218 H CA -1.766 54.286 56.048 0.006 0.000 1.375 218 H CB 0.417 30.183 29.762 0.007 0.000 1.592 218 H HN 0.273 nan 8.280 nan 0.000 0.507 219 P HA 0.019 nan 4.420 nan 0.000 0.268 219 P C 0.631 177.900 177.300 -0.052 0.000 1.205 219 P CA -0.194 62.913 63.100 0.011 0.000 0.771 219 P CB 2.341 34.041 31.700 -0.001 0.000 0.858 220 R N 2.503 122.927 120.500 -0.126 0.000 2.164 220 R HA 0.087 4.427 4.340 0.000 0.000 0.198 220 R C 1.484 177.500 176.300 -0.473 0.000 1.028 220 R CA 1.284 57.177 56.100 -0.344 0.000 1.083 220 R CB -0.880 29.107 30.300 -0.521 0.000 1.026 220 R HN 0.344 nan 8.270 nan 0.000 0.514 221 Y N -0.213 120.085 120.300 -0.004 0.000 2.343 221 Y HA 0.388 4.938 4.550 0.000 0.000 0.294 221 Y C 0.554 176.409 175.900 -0.075 0.000 1.122 221 Y CA 0.233 58.285 58.100 -0.080 0.000 1.173 221 Y CB 0.427 38.935 38.460 0.080 0.000 1.077 221 Y HN -0.151 nan 8.280 nan 0.000 0.542 222 I N 1.946 122.584 120.570 0.113 0.000 2.361 222 I HA 0.192 4.363 4.170 0.000 0.000 0.282 222 I C -0.633 175.495 176.117 0.019 0.000 1.075 222 I CA -0.268 61.069 61.300 0.062 0.000 1.205 222 I CB 0.357 38.365 38.000 0.014 0.000 1.406 222 I HN 0.113 nan 8.210 nan 0.000 0.481 223 Q N 3.333 123.132 119.800 -0.003 0.000 2.193 223 Q HA 0.492 4.832 4.340 0.000 0.000 0.246 223 Q C -0.363 175.628 176.000 -0.014 0.000 0.959 223 Q CA -0.681 55.095 55.803 -0.046 0.000 0.904 223 Q CB 2.251 30.919 28.738 -0.116 0.000 1.238 223 Q HN 0.396 nan 8.270 nan 0.000 0.469 224 T N 0.937 115.383 114.554 -0.179 0.000 2.795 224 T HA 0.389 4.739 4.350 0.000 0.000 0.282 224 T C -0.730 173.648 174.700 -0.536 0.000 0.980 224 T CA -0.499 61.375 62.100 -0.377 0.000 1.012 224 T CB 0.900 69.408 68.868 -0.601 0.000 0.936 224 T HN 0.232 nan 8.240 nan 0.000 0.457 225 V N 4.017 123.676 119.914 -0.424 0.000 2.334 225 V HA 0.302 4.423 4.120 0.000 0.000 0.281 225 V C -0.251 175.709 176.094 -0.223 0.000 1.016 225 V CA -1.333 60.779 62.300 -0.313 0.000 0.832 225 V CB 0.485 32.212 31.823 -0.160 0.000 0.999 225 V HN 0.887 nan 8.190 nan 0.000 0.439 226 W N 3.476 124.724 121.300 -0.087 0.000 2.314 226 W HA 0.395 5.055 4.660 0.000 0.000 0.339 226 W C 1.491 177.962 176.519 -0.081 0.000 1.293 226 W CA 0.828 58.121 57.345 -0.087 0.000 1.288 226 W CB 0.368 29.792 29.460 -0.060 0.000 1.186 226 W HN 0.957 nan 8.180 nan 0.000 0.566 227 G N 1.458 110.386 108.800 0.213 0.000 2.189 227 G HA2 -0.360 3.600 3.960 0.000 0.000 0.267 227 G HA3 -0.360 3.600 3.960 0.000 0.000 0.267 227 G C 0.321 175.236 174.900 0.025 0.000 0.975 227 G CA 0.676 45.825 45.100 0.082 0.000 0.644 227 G HN 0.558 nan 8.290 nan 0.000 0.537 228 L N -1.613 119.607 121.223 -0.005 0.000 3.087 228 L HA 0.703 5.043 4.340 0.000 0.000 0.169 228 L C 1.738 178.549 176.870 -0.099 0.000 1.276 228 L CA 1.408 56.221 54.840 -0.045 0.000 0.865 228 L CB 0.492 42.523 42.059 -0.045 0.000 1.368 228 L HN 0.618 nan 8.230 nan 0.000 0.548 229 G N -2.392 106.300 108.800 -0.181 0.000 2.623 229 G HA2 0.159 4.119 3.960 0.000 0.000 0.085 229 G HA3 0.159 4.119 3.960 0.000 0.000 0.085 229 G C -1.876 172.737 174.900 -0.479 0.000 1.116 229 G CA -0.368 44.549 45.100 -0.305 0.000 1.200 229 G HN -0.034 nan 8.290 nan 0.000 0.556 230 Y N -1.324 118.935 120.300 -0.069 0.000 2.570 230 Y HA 0.786 5.336 4.550 0.000 0.000 0.345 230 Y C -0.181 175.682 175.900 -0.063 0.000 1.014 230 Y CA -0.866 57.185 58.100 -0.082 0.000 1.063 230 Y CB 2.533 40.952 38.460 -0.068 0.000 1.272 230 Y HN 0.534 nan 8.280 nan 0.000 0.477 231 V N 2.658 122.643 119.914 0.119 0.000 2.932 231 V HA 0.501 4.621 4.120 0.000 0.000 0.307 231 V C -1.885 174.260 176.094 0.085 0.000 1.147 231 V CA -0.981 61.361 62.300 0.070 0.000 0.951 231 V CB 1.893 33.718 31.823 0.003 0.000 1.031 231 V HN 0.591 nan 8.190 nan 0.000 0.426 232 F N 6.715 126.643 119.950 -0.036 0.000 2.411 232 F HA 0.693 5.220 4.527 0.000 0.000 0.355 232 F C -0.373 175.403 175.800 -0.040 0.000 1.117 232 F CA -0.374 57.585 58.000 -0.069 0.000 1.139 232 F CB 1.332 40.263 39.000 -0.115 0.000 1.120 232 F HN 0.300 nan 8.300 nan 0.000 0.493 233 V N 9.232 128.682 119.914 -0.774 0.000 2.328 233 V HA 0.332 4.452 4.120 0.000 0.000 0.278 233 V C -1.910 173.642 176.094 -0.904 0.000 1.021 233 V CA -1.691 60.227 62.300 -0.637 0.000 0.838 233 V CB 0.865 32.483 31.823 -0.341 0.000 0.999 233 V HN 0.667 nan 8.190 nan 0.000 0.447 234 P HA 0.460 nan 4.420 nan 0.000 0.272 234 P C -0.775 176.535 177.300 0.017 0.000 1.240 234 P CA 0.202 63.101 63.100 -0.335 0.000 0.791 234 P CB 1.134 32.814 31.700 -0.033 0.000 0.978 235 D N 0.000 120.536 120.400 0.226 0.000 6.856 235 D HA 0.000 4.640 4.640 0.000 0.000 0.175 235 D CA 0.000 54.152 54.000 0.253 0.000 0.868 235 D CB 0.000 40.883 40.800 0.139 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683