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 2vv7_1_C DATA FIRST_RESID 153 DATA SEQUENCE PDAMIVIDGH GIIQLFSTAA ERLFGWSELE AIGQNVNILM PEPDRSRHDS DATA SEQUENCE YISRYRTTSD PHIIGIGRIV TGKRRDGTTF PMHLSIGEMQ SGGEPYFTGF DATA SEQUENCE VRDLTE 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 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P C 0.000 177.177 177.300 -0.205 0.000 1.155 153 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 153 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 154 D N 1.789 122.122 120.400 -0.111 0.000 2.091 154 D HA 0.029 4.669 4.640 -0.000 0.000 0.199 154 D C 0.714 176.947 176.300 -0.112 0.000 0.980 154 D CA 1.278 55.205 54.000 -0.123 0.000 0.831 154 D CB 0.235 40.986 40.800 -0.081 0.000 0.987 154 D HN 0.570 nan 8.370 nan 0.000 0.460 155 A N 0.744 123.536 122.820 -0.047 0.000 2.404 155 A HA 0.435 4.755 4.320 -0.000 0.000 0.273 155 A C -0.026 177.580 177.584 0.035 0.000 1.144 155 A CA -0.140 51.886 52.037 -0.018 0.000 0.806 155 A CB -0.066 18.956 19.000 0.038 0.000 1.080 155 A HN 0.367 nan 8.150 nan 0.000 0.509 156 M N 3.541 123.138 119.600 -0.005 0.000 2.465 156 M HA 0.758 5.238 4.480 -0.000 0.000 0.316 156 M C -1.776 174.563 176.300 0.065 0.000 1.121 156 M CA -0.546 54.821 55.300 0.112 0.000 0.934 156 M CB 1.360 34.013 32.600 0.088 0.000 1.692 156 M HN 0.571 nan 8.290 nan 0.000 0.444 157 I N 4.174 124.836 120.570 0.153 0.000 2.569 157 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 157 I C -1.252 174.979 176.117 0.191 0.000 1.088 157 I CA -0.956 60.439 61.300 0.159 0.000 1.047 157 I CB 2.399 40.495 38.000 0.159 0.000 1.237 157 I HN 0.382 nan 8.210 nan 0.000 0.421 158 V N 6.304 126.334 119.914 0.194 0.000 2.495 158 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 158 V C -0.115 176.107 176.094 0.213 0.000 1.031 158 V CA -0.576 61.843 62.300 0.197 0.000 0.871 158 V CB 1.923 33.845 31.823 0.165 0.000 0.988 158 V HN 0.587 nan 8.190 nan 0.000 0.432 159 I N 0.823 121.542 120.570 0.248 0.000 2.846 159 I HA 0.806 4.976 4.170 -0.000 0.000 0.307 159 I C -0.439 175.824 176.117 0.244 0.000 1.053 159 I CA -0.844 60.595 61.300 0.232 0.000 1.050 159 I CB 2.206 40.331 38.000 0.209 0.000 1.239 159 I HN 0.635 nan 8.210 nan 0.000 0.439 160 D N 2.448 122.931 120.400 0.139 0.000 2.478 160 D HA 0.213 4.853 4.640 -0.000 0.000 0.269 160 D C 1.081 177.340 176.300 -0.068 0.000 1.232 160 D CA -0.521 53.392 54.000 -0.145 0.000 1.059 160 D CB 0.817 41.557 40.800 -0.100 0.000 1.104 160 D HN 0.790 nan 8.370 nan 0.000 0.566 161 G N -1.829 106.821 108.800 -0.250 0.000 3.094 161 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.208 161 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.208 161 G C 0.514 175.151 174.900 -0.439 0.000 1.189 161 G CA 0.165 45.177 45.100 -0.147 0.000 0.856 161 G HN 0.540 nan 8.290 nan 0.000 0.510 162 H N -0.983 118.120 119.070 0.054 0.000 3.078 162 H HA 0.208 4.763 4.556 -0.000 0.000 0.263 162 H C 1.815 177.169 175.328 0.044 0.000 1.177 162 H CA 0.321 56.390 56.048 0.034 0.000 1.128 162 H CB 1.081 30.845 29.762 0.004 0.000 1.623 162 H HN 0.377 nan 8.280 nan 0.000 0.592 163 G N 1.503 110.383 108.800 0.133 0.000 2.141 163 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 163 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 163 G C 0.024 174.976 174.900 0.086 0.000 0.982 163 G CA -0.126 45.049 45.100 0.126 0.000 0.662 163 G HN 0.153 nan 8.290 nan 0.000 0.527 164 I N 1.713 122.338 120.570 0.092 0.000 2.371 164 I HA 0.347 4.516 4.170 -0.000 0.000 0.290 164 I C 1.330 177.480 176.117 0.055 0.000 1.028 164 I CA -1.502 59.826 61.300 0.046 0.000 1.345 164 I CB 0.812 38.841 38.000 0.048 0.000 1.407 164 I HN 0.061 nan 8.210 nan 0.000 0.501 165 I N 6.750 127.322 120.570 0.003 0.000 2.668 165 I HA -0.101 4.069 4.170 -0.000 0.000 0.285 165 I C 1.383 177.537 176.117 0.061 0.000 1.168 165 I CA 0.260 61.579 61.300 0.031 0.000 1.424 165 I CB 0.513 38.478 38.000 -0.057 0.000 1.377 165 I HN 0.571 nan 8.210 nan 0.000 0.560 166 Q N 5.627 125.499 119.800 0.121 0.000 2.390 166 Q HA 0.336 4.676 4.340 -0.000 0.000 0.216 166 Q C -0.231 175.837 176.000 0.113 0.000 0.916 166 Q CA 0.648 56.523 55.803 0.119 0.000 0.911 166 Q CB 0.681 29.516 28.738 0.162 0.000 1.035 166 Q HN 0.511 nan 8.270 nan 0.000 0.541 167 L N -0.297 121.017 121.223 0.152 0.000 2.409 167 L HA 0.501 4.841 4.340 -0.000 0.000 0.262 167 L C -1.469 175.562 176.870 0.267 0.000 0.992 167 L CA -0.537 54.403 54.840 0.167 0.000 0.817 167 L CB 2.625 44.757 42.059 0.121 0.000 1.350 167 L HN -0.064 nan 8.230 nan 0.000 0.411 168 F N 2.014 122.002 119.950 0.063 0.000 3.051 168 F HA 0.432 4.959 4.527 -0.000 0.000 0.363 168 F C 0.031 175.885 175.800 0.090 0.000 1.257 168 F CA -0.477 57.570 58.000 0.078 0.000 1.126 168 F CB 1.392 40.428 39.000 0.059 0.000 1.476 168 F HN 0.487 nan 8.300 nan 0.000 0.576 169 S N 1.900 117.537 115.700 -0.106 0.000 2.608 169 S HA 0.188 4.657 4.470 -0.000 0.000 0.261 169 S C 1.415 175.981 174.600 -0.057 0.000 1.314 169 S CA 0.196 58.368 58.200 -0.048 0.000 0.992 169 S CB 1.284 64.448 63.200 -0.060 0.000 0.935 169 S HN 0.843 nan 8.310 nan 0.000 0.564 170 T N -1.213 113.336 114.554 -0.008 0.000 2.788 170 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 170 T C 1.952 176.639 174.700 -0.020 0.000 1.044 170 T CA 1.206 63.313 62.100 0.012 0.000 1.139 170 T CB -1.103 67.773 68.868 0.013 0.000 0.867 170 T HN 0.930 nan 8.240 nan 0.000 0.454 171 A N 1.631 124.418 122.820 -0.056 0.000 1.969 171 A HA 0.398 4.718 4.320 -0.000 0.000 0.218 171 A C 2.801 180.335 177.584 -0.083 0.000 1.169 171 A CA 1.683 53.679 52.037 -0.067 0.000 0.635 171 A CB -1.286 17.670 19.000 -0.074 0.000 0.810 171 A HN 0.789 nan 8.150 nan 0.000 0.445 172 A N -0.019 122.701 122.820 -0.166 0.000 1.930 172 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 172 A C 1.884 179.439 177.584 -0.049 0.000 1.175 172 A CA 1.489 53.369 52.037 -0.262 0.000 0.627 172 A CB -0.454 17.949 19.000 -0.994 0.000 0.815 172 A HN 0.635 nan 8.150 nan 0.000 0.443 173 E N -0.224 119.999 120.200 0.040 0.000 2.077 173 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 173 E C 2.201 178.923 176.600 0.204 0.000 0.989 173 E CA 1.556 58.172 56.400 0.360 0.000 0.800 173 E CB -0.217 29.652 29.700 0.282 0.000 0.746 173 E HN 0.825 nan 8.360 nan 0.000 0.452 174 R N 0.591 121.132 120.500 0.068 0.000 2.148 174 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 174 R C 2.183 178.439 176.300 -0.073 0.000 1.088 174 R CA 0.726 56.825 56.100 -0.001 0.000 0.985 174 R CB -0.379 29.901 30.300 -0.034 0.000 0.880 174 R HN 0.074 nan 8.270 nan 0.000 0.451 175 L N 0.148 121.300 121.223 -0.118 0.000 2.023 175 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 175 L C 1.587 178.233 176.870 -0.373 0.000 1.073 175 L CA 1.574 56.193 54.840 -0.369 0.000 0.745 175 L CB -0.424 41.334 42.059 -0.501 0.000 0.900 175 L HN 0.160 nan 8.230 nan 0.000 0.435 176 F N -0.568 119.453 119.950 0.118 0.000 2.754 176 F HA 0.299 4.826 4.527 -0.000 0.000 0.297 176 F C 1.954 177.841 175.800 0.144 0.000 1.122 176 F CA 0.661 58.836 58.000 0.293 0.000 1.400 176 F CB -0.042 39.342 39.000 0.640 0.000 1.117 176 F HN 0.266 nan 8.300 nan 0.000 0.587 177 G N -0.462 108.469 108.800 0.219 0.000 2.234 177 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 177 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 177 G C 0.033 174.917 174.900 -0.026 0.000 0.987 177 G CA -0.184 44.919 45.100 0.005 0.000 0.625 177 G HN 0.288 nan 8.290 nan 0.000 0.532 178 W N 2.253 123.696 121.300 0.238 0.000 2.261 178 W HA 0.584 5.243 4.660 -0.000 0.000 0.323 178 W C 1.225 177.829 176.519 0.141 0.000 1.243 178 W CA 0.009 57.411 57.345 0.095 0.000 1.210 178 W CB 0.916 30.312 29.460 -0.107 0.000 1.149 178 W HN 0.446 nan 8.180 nan 0.000 0.562 179 S N 0.868 116.754 115.700 0.310 0.000 2.614 179 S HA 0.040 4.509 4.470 -0.000 0.000 0.265 179 S C 1.096 175.825 174.600 0.215 0.000 1.303 179 S CA -0.369 57.974 58.200 0.238 0.000 1.000 179 S CB 1.443 64.734 63.200 0.153 0.000 0.935 179 S HN 0.720 nan 8.310 nan 0.000 0.551 180 E N 0.597 120.950 120.200 0.255 0.000 2.058 180 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 180 E C 1.744 178.387 176.600 0.071 0.000 0.997 180 E CA 1.422 57.966 56.400 0.241 0.000 0.801 180 E CB -0.286 29.552 29.700 0.230 0.000 0.746 180 E HN 0.779 nan 8.360 nan 0.000 0.450 181 L N 0.491 121.755 121.223 0.068 0.000 2.046 181 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 181 L C 2.514 179.375 176.870 -0.015 0.000 1.077 181 L CA 1.329 56.185 54.840 0.027 0.000 0.747 181 L CB -0.398 41.684 42.059 0.038 0.000 0.896 181 L HN 0.190 nan 8.230 nan 0.000 0.432 182 E N 0.087 120.293 120.200 0.009 0.000 2.077 182 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 182 E C 2.266 178.733 176.600 -0.223 0.000 0.989 182 E CA 1.273 57.663 56.400 -0.016 0.000 0.800 182 E CB -0.131 29.682 29.700 0.190 0.000 0.746 182 E HN 0.510 nan 8.360 nan 0.000 0.452 183 A N 1.161 123.762 122.820 -0.365 0.000 1.897 183 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 183 A C 1.284 178.593 177.584 -0.459 0.000 1.181 183 A CA 0.258 51.854 52.037 -0.734 0.000 0.620 183 A CB -0.381 17.657 19.000 -1.605 0.000 0.821 183 A HN 0.091 nan 8.150 nan 0.000 0.443 184 I N -0.036 120.380 120.570 -0.256 0.000 2.752 184 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 184 I C 1.614 177.662 176.117 -0.114 0.000 1.197 184 I CA 1.281 62.512 61.300 -0.114 0.000 1.432 184 I CB 0.253 38.237 38.000 -0.025 0.000 1.359 184 I HN 0.559 nan 8.210 nan 0.000 0.571 185 G N 4.142 112.891 108.800 -0.085 0.000 2.268 185 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.240 185 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.240 185 G C 0.263 175.092 174.900 -0.118 0.000 1.010 185 G CA -0.393 44.660 45.100 -0.079 0.000 0.618 185 G HN 0.597 nan 8.290 nan 0.000 0.516 186 Q N 0.546 120.226 119.800 -0.199 0.000 2.260 186 Q HA 0.381 4.721 4.340 -0.000 0.000 0.238 186 Q C 0.064 175.942 176.000 -0.203 0.000 0.948 186 Q CA -0.719 54.936 55.803 -0.247 0.000 0.895 186 Q CB 0.780 29.260 28.738 -0.431 0.000 1.218 186 Q HN 0.286 nan 8.270 nan 0.000 0.470 187 N N 0.842 119.437 118.700 -0.175 0.000 2.513 187 N HA -0.054 4.685 4.740 -0.000 0.000 0.268 187 N C 0.607 176.008 175.510 -0.181 0.000 1.180 187 N CA 0.149 53.125 53.050 -0.123 0.000 0.948 187 N CB 1.519 39.956 38.487 -0.083 0.000 1.083 187 N HN 0.459 nan 8.380 nan 0.000 0.455 188 V N 3.932 123.761 119.914 -0.140 0.000 2.867 188 V HA -0.251 3.869 4.120 -0.000 0.000 0.260 188 V C 1.858 177.776 176.094 -0.295 0.000 1.099 188 V CA 2.096 64.270 62.300 -0.209 0.000 1.122 188 V CB -0.812 30.926 31.823 -0.141 0.000 0.708 188 V HN 0.828 nan 8.190 nan 0.000 0.490 189 N N 1.775 120.330 118.700 -0.241 0.000 2.430 189 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 189 N C 1.551 176.968 175.510 -0.155 0.000 1.032 189 N CA 2.155 55.074 53.050 -0.218 0.000 0.893 189 N CB -1.144 37.282 38.487 -0.102 0.000 0.957 189 N HN 0.740 nan 8.380 nan 0.000 0.442 190 I N -3.002 117.458 120.570 -0.183 0.000 2.916 190 I HA -0.014 4.156 4.170 -0.000 0.000 0.267 190 I C 1.086 177.198 176.117 -0.008 0.000 1.263 190 I CA 0.988 62.212 61.300 -0.127 0.000 1.471 190 I CB -0.229 37.583 38.000 -0.314 0.000 1.089 190 I HN 0.013 nan 8.210 nan 0.000 0.468 191 L N 2.128 123.292 121.223 -0.098 0.000 2.653 191 L HA 0.382 4.722 4.340 -0.000 0.000 0.231 191 L C 0.402 177.326 176.870 0.090 0.000 1.153 191 L CA -0.123 54.701 54.840 -0.026 0.000 0.933 191 L CB -0.262 41.535 42.059 -0.436 0.000 1.175 191 L HN 0.464 nan 8.230 nan 0.000 0.473 192 M N -1.522 118.100 119.600 0.035 0.000 2.470 192 M HA 0.640 5.119 4.480 -0.000 0.000 0.285 192 M C -3.073 173.247 176.300 0.033 0.000 1.213 192 M CA -1.778 53.535 55.300 0.022 0.000 0.901 192 M CB 2.770 35.351 32.600 -0.032 0.000 1.718 192 M HN -0.338 nan 8.290 nan 0.000 0.469 193 P HA 0.236 nan 4.420 nan 0.000 0.276 193 P C -0.918 176.397 177.300 0.025 0.000 1.261 193 P CA -0.064 63.055 63.100 0.032 0.000 0.800 193 P CB 0.517 32.230 31.700 0.022 0.000 1.066 194 E N 1.186 121.401 120.200 0.024 0.000 2.404 194 E HA 0.068 4.417 4.350 -0.000 0.000 0.261 194 E C -1.230 175.384 176.600 0.024 0.000 1.074 194 E CA -1.209 55.203 56.400 0.019 0.000 0.917 194 E CB -0.068 29.641 29.700 0.014 0.000 0.965 194 E HN 0.415 nan 8.360 nan 0.000 0.433 195 P HA -0.004 nan 4.420 nan 0.000 0.240 195 P C 0.326 177.648 177.300 0.037 0.000 1.190 195 P CA 0.376 63.492 63.100 0.027 0.000 0.781 195 P CB 0.526 32.246 31.700 0.033 0.000 0.931 196 D N 0.640 121.086 120.400 0.076 0.000 2.123 196 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 196 D C 2.086 178.413 176.300 0.046 0.000 0.992 196 D CA 0.884 54.968 54.000 0.140 0.000 0.833 196 D CB -0.330 40.583 40.800 0.188 0.000 0.954 196 D HN 0.171 nan 8.370 nan 0.000 0.455 197 R N 0.577 121.087 120.500 0.017 0.000 2.112 197 R HA -0.131 4.208 4.340 -0.000 0.000 0.242 197 R C 2.084 178.358 176.300 -0.044 0.000 1.137 197 R CA 1.725 57.815 56.100 -0.016 0.000 0.944 197 R CB -0.186 30.108 30.300 -0.010 0.000 0.857 197 R HN -0.004 nan 8.270 nan 0.000 0.435 198 S N -0.357 115.311 115.700 -0.053 0.000 2.489 198 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 198 S C 1.602 176.117 174.600 -0.141 0.000 0.995 198 S CA 0.743 58.899 58.200 -0.074 0.000 0.934 198 S CB 0.041 63.212 63.200 -0.050 0.000 0.771 198 S HN 0.300 nan 8.310 nan 0.000 0.522 199 R N -0.089 120.275 120.500 -0.226 0.000 2.254 199 R HA 0.226 4.566 4.340 -0.000 0.000 0.195 199 R C 1.947 177.720 176.300 -0.879 0.000 0.957 199 R CA 0.290 56.102 56.100 -0.480 0.000 1.024 199 R CB -0.334 29.683 30.300 -0.472 0.000 0.952 199 R HN 0.436 nan 8.270 nan 0.000 0.484 200 H N 0.979 119.651 119.070 -0.663 0.000 2.319 200 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 200 H C 0.663 175.795 175.328 -0.327 0.000 1.092 200 H CA 1.929 57.656 56.048 -0.535 0.000 1.302 200 H CB 0.376 30.038 29.762 -0.167 0.000 1.373 200 H HN 0.130 nan 8.280 nan 0.000 0.497 201 D N -0.247 120.059 120.400 -0.157 0.000 2.133 201 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 201 D C 2.368 178.572 176.300 -0.159 0.000 0.997 201 D CA 0.951 54.886 54.000 -0.109 0.000 0.840 201 D CB -0.368 40.405 40.800 -0.046 0.000 0.947 201 D HN 0.194 nan 8.370 nan 0.000 0.452 202 S N -0.668 114.892 115.700 -0.234 0.000 2.370 202 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 202 S C 1.898 176.451 174.600 -0.079 0.000 1.033 202 S CA 0.764 58.868 58.200 -0.160 0.000 1.011 202 S CB -0.325 62.765 63.200 -0.183 0.000 0.852 202 S HN 0.441 nan 8.310 nan 0.000 0.457 203 Y N 1.045 121.221 120.300 -0.207 0.000 2.145 203 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 203 Y C 2.264 178.018 175.900 -0.243 0.000 1.145 203 Y CA 0.679 58.620 58.100 -0.264 0.000 1.148 203 Y CB -0.398 37.812 38.460 -0.418 0.000 0.981 203 Y HN 0.220 nan 8.280 nan 0.000 0.507 204 I N -0.599 119.880 120.570 -0.152 0.000 2.179 204 I HA -0.334 3.835 4.170 -0.000 0.000 0.242 204 I C 2.743 178.836 176.117 -0.039 0.000 1.088 204 I CA 1.504 62.712 61.300 -0.154 0.000 1.357 204 I CB -0.577 37.317 38.000 -0.176 0.000 1.051 204 I HN 0.132 nan 8.210 nan 0.000 0.409 205 S N 0.741 116.420 115.700 -0.035 0.000 2.383 205 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 205 S C 2.258 176.861 174.600 0.006 0.000 1.030 205 S CA 1.684 59.878 58.200 -0.010 0.000 1.002 205 S CB -0.303 62.893 63.200 -0.006 0.000 0.829 205 S HN 0.362 nan 8.310 nan 0.000 0.467 206 R N -1.145 119.369 120.500 0.024 0.000 2.092 206 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 206 R C 2.219 178.553 176.300 0.056 0.000 1.119 206 R CA 1.646 57.769 56.100 0.040 0.000 0.970 206 R CB -0.665 29.667 30.300 0.053 0.000 0.864 206 R HN 0.589 nan 8.270 nan 0.000 0.440 207 Y N 1.336 121.621 120.300 -0.024 0.000 2.145 207 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 207 Y C 2.062 177.965 175.900 0.006 0.000 1.145 207 Y CA 1.840 59.930 58.100 -0.018 0.000 1.148 207 Y CB -0.076 38.327 38.460 -0.094 0.000 0.981 207 Y HN -0.001 nan 8.280 nan 0.000 0.507 208 R N -0.889 119.571 120.500 -0.067 0.000 2.105 208 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 208 R C 2.059 178.279 176.300 -0.134 0.000 1.135 208 R CA 1.872 57.913 56.100 -0.098 0.000 0.967 208 R CB -0.685 29.616 30.300 0.002 0.000 0.861 208 R HN 0.340 nan 8.270 nan 0.000 0.442 209 T N -0.072 114.426 114.554 -0.093 0.000 2.732 209 T HA -0.119 4.231 4.350 -0.000 0.000 0.261 209 T C 2.089 176.725 174.700 -0.106 0.000 1.040 209 T CA 1.903 63.959 62.100 -0.075 0.000 1.145 209 T CB -0.283 68.562 68.868 -0.038 0.000 0.866 209 T HN 0.493 nan 8.240 nan 0.000 0.427 210 T N -0.879 113.601 114.554 -0.124 0.000 3.009 210 T HA 0.130 4.480 4.350 -0.000 0.000 0.258 210 T C 1.418 176.009 174.700 -0.182 0.000 1.063 210 T CA 0.891 62.927 62.100 -0.106 0.000 1.139 210 T CB -0.270 68.580 68.868 -0.031 0.000 0.890 210 T HN 0.218 nan 8.240 nan 0.000 0.471 211 S N 0.811 116.271 115.700 -0.399 0.000 3.084 211 S HA -0.117 4.353 4.470 -0.000 0.000 0.277 211 S C -0.603 173.865 174.600 -0.221 0.000 1.295 211 S CA 0.854 58.739 58.200 -0.524 0.000 1.170 211 S CB -1.596 61.456 63.200 -0.246 0.000 1.412 211 S HN 0.742 nan 8.310 nan 0.000 0.669 212 D N 2.574 122.931 120.400 -0.072 0.000 2.380 212 D HA 0.369 5.009 4.640 -0.000 0.000 0.230 212 D C -1.844 174.541 176.300 0.142 0.000 1.154 212 D CA -1.148 52.867 54.000 0.025 0.000 0.859 212 D CB 1.046 41.832 40.800 -0.022 0.000 1.045 212 D HN 0.235 nan 8.370 nan 0.000 0.495 213 P HA 0.254 nan 4.420 nan 0.000 0.281 213 P C -0.238 176.875 177.300 -0.311 0.000 1.249 213 P CA -0.229 62.879 63.100 0.013 0.000 0.810 213 P CB 1.653 33.350 31.700 -0.004 0.000 1.008 214 H N 0.212 119.229 119.070 -0.089 0.000 2.735 214 H HA 0.342 4.898 4.556 -0.000 0.000 0.250 214 H C 1.434 176.680 175.328 -0.136 0.000 0.948 214 H CA 0.503 56.485 56.048 -0.110 0.000 1.137 214 H CB 0.407 30.079 29.762 -0.150 0.000 1.440 214 H HN 0.205 nan 8.280 nan 0.000 0.444 215 I N 0.057 120.584 120.570 -0.073 0.000 4.124 215 I HA 0.115 4.285 4.170 -0.000 0.000 0.311 215 I C 0.023 176.062 176.117 -0.129 0.000 1.259 215 I CA 0.049 61.283 61.300 -0.110 0.000 1.315 215 I CB 0.975 38.895 38.000 -0.133 0.000 1.223 215 I HN -0.008 nan 8.210 nan 0.000 0.441 216 I N 2.968 123.418 120.570 -0.199 0.000 2.752 216 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 216 I C 1.375 177.433 176.117 -0.099 0.000 1.180 216 I CA 0.972 62.161 61.300 -0.185 0.000 1.404 216 I CB -0.072 37.741 38.000 -0.311 0.000 1.389 216 I HN 0.507 nan 8.210 nan 0.000 0.549 217 G N 5.303 114.063 108.800 -0.067 0.000 2.168 217 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.257 217 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.257 217 G C 0.555 175.447 174.900 -0.014 0.000 0.997 217 G CA 0.683 45.764 45.100 -0.032 0.000 0.708 217 G HN 0.680 nan 8.290 nan 0.000 0.520 218 I N -0.632 119.929 120.570 -0.016 0.000 3.878 218 I HA 0.472 4.642 4.170 -0.000 0.000 0.273 218 I C 1.496 177.640 176.117 0.046 0.000 1.165 218 I CA 0.651 61.952 61.300 0.002 0.000 1.360 218 I CB 0.501 38.485 38.000 -0.027 0.000 1.539 218 I HN 1.018 nan 8.210 nan 0.000 0.447 219 G N 2.448 111.259 108.800 0.019 0.000 2.716 219 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 219 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 219 G C -0.595 174.259 174.900 -0.077 0.000 1.337 219 G CA -0.435 44.673 45.100 0.014 0.000 0.829 219 G HN 0.483 nan 8.290 nan 0.000 0.599 220 R N 0.482 120.741 120.500 -0.402 0.000 2.629 220 R HA 0.513 4.852 4.340 -0.000 0.000 0.266 220 R C -0.482 175.633 176.300 -0.308 0.000 1.051 220 R CA -1.145 54.830 56.100 -0.208 0.000 0.895 220 R CB 1.070 31.288 30.300 -0.137 0.000 1.246 220 R HN 0.640 nan 8.270 nan 0.000 0.459 221 I N 4.910 125.439 120.570 -0.068 0.000 2.416 221 I HA 0.262 4.431 4.170 -0.000 0.000 0.288 221 I C 0.411 176.502 176.117 -0.044 0.000 1.051 221 I CA -0.353 60.937 61.300 -0.017 0.000 1.375 221 I CB 1.166 39.208 38.000 0.071 0.000 1.407 221 I HN 0.403 nan 8.210 nan 0.000 0.516 222 V N 1.988 121.869 119.914 -0.056 0.000 3.156 222 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 222 V C -0.275 175.764 176.094 -0.092 0.000 1.234 222 V CA -0.621 61.642 62.300 -0.062 0.000 1.065 222 V CB 1.975 33.763 31.823 -0.059 0.000 1.088 222 V HN 0.591 nan 8.190 nan 0.000 0.451 223 T N 1.398 115.889 114.554 -0.106 0.000 2.767 223 T HA 0.756 5.106 4.350 -0.000 0.000 0.284 223 T C 0.198 174.743 174.700 -0.259 0.000 0.973 223 T CA 0.320 62.307 62.100 -0.187 0.000 0.996 223 T CB 0.997 69.800 68.868 -0.108 0.000 0.927 223 T HN 1.319 nan 8.240 nan 0.000 0.456 224 G N 1.684 110.121 108.800 -0.604 0.000 2.509 224 G HA2 0.697 4.657 3.960 -0.000 0.000 0.328 224 G HA3 0.697 4.657 3.960 -0.000 0.000 0.328 224 G C -1.226 173.408 174.900 -0.445 0.000 1.194 224 G CA -0.713 44.069 45.100 -0.529 0.000 0.967 224 G HN 0.631 nan 8.290 nan 0.000 0.488 225 K N 0.290 120.777 120.400 0.145 0.000 2.507 225 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 225 K C -0.058 176.898 176.600 0.594 0.000 0.943 225 K CA -0.671 55.792 56.287 0.293 0.000 0.794 225 K CB 1.662 34.286 32.500 0.206 0.000 1.188 225 K HN 0.541 nan 8.250 nan 0.000 0.428 226 R N 2.032 122.839 120.500 0.512 0.000 2.637 226 R HA 0.175 4.515 4.340 -0.000 0.000 0.269 226 R C 1.330 177.749 176.300 0.198 0.000 1.089 226 R CA -0.439 55.897 56.100 0.392 0.000 1.177 226 R CB 0.520 30.921 30.300 0.168 0.000 1.091 226 R HN 0.626 nan 8.270 nan 0.000 0.540 227 R N 1.289 121.731 120.500 -0.097 0.000 2.133 227 R HA -0.198 4.142 4.340 -0.000 0.000 0.247 227 R C 0.767 176.910 176.300 -0.263 0.000 1.151 227 R CA 2.344 58.094 56.100 -0.583 0.000 0.971 227 R CB -0.248 29.329 30.300 -1.204 0.000 0.866 227 R HN 0.712 nan 8.270 nan 0.000 0.447 228 D N -1.724 118.591 120.400 -0.142 0.000 2.324 228 D HA 0.048 4.688 4.640 -0.000 0.000 0.235 228 D C 1.073 177.368 176.300 -0.008 0.000 1.095 228 D CA 0.843 54.793 54.000 -0.083 0.000 0.871 228 D CB 0.161 40.919 40.800 -0.069 0.000 0.906 228 D HN 0.423 nan 8.370 nan 0.000 0.522 229 G N 0.023 108.847 108.800 0.040 0.000 2.225 229 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.254 229 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.254 229 G C 0.563 175.518 174.900 0.090 0.000 0.988 229 G CA 0.476 45.619 45.100 0.072 0.000 0.625 229 G HN 0.778 nan 8.290 nan 0.000 0.527 230 T N 0.392 115.003 114.554 0.095 0.000 2.899 230 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 230 T C 0.471 175.281 174.700 0.183 0.000 1.033 230 T CA 0.711 62.877 62.100 0.111 0.000 1.084 230 T CB 1.717 70.636 68.868 0.086 0.000 0.979 230 T HN 1.243 nan 8.240 nan 0.000 0.532 231 T N -0.284 114.362 114.554 0.154 0.000 2.940 231 T HA 0.767 5.117 4.350 -0.000 0.000 0.288 231 T C -0.686 174.133 174.700 0.198 0.000 1.033 231 T CA -1.072 61.103 62.100 0.125 0.000 1.033 231 T CB 1.138 70.022 68.868 0.025 0.000 1.079 231 T HN 0.903 nan 8.240 nan 0.000 0.496 232 F N -1.294 118.668 119.950 0.019 0.000 2.641 232 F HA 0.748 5.274 4.527 -0.000 0.000 0.308 232 F C -3.209 172.596 175.800 0.008 0.000 1.105 232 F CA -2.692 55.306 58.000 -0.004 0.000 0.964 232 F CB 0.915 39.889 39.000 -0.044 0.000 1.294 232 F HN 0.417 nan 8.300 nan 0.000 0.442 233 P HA 0.415 nan 4.420 nan 0.000 0.275 233 P C -1.180 176.206 177.300 0.142 0.000 1.228 233 P CA -0.173 62.951 63.100 0.040 0.000 0.786 233 P CB 1.559 33.302 31.700 0.072 0.000 0.927 234 M N 0.023 119.661 119.600 0.064 0.000 2.465 234 M HA 0.430 4.909 4.480 -0.000 0.000 0.284 234 M C -0.923 175.451 176.300 0.123 0.000 1.212 234 M CA -0.906 54.488 55.300 0.157 0.000 0.910 234 M CB 2.529 35.240 32.600 0.185 0.000 1.725 234 M HN 0.259 nan 8.290 nan 0.000 0.477 235 H N 2.212 121.342 119.070 0.100 0.000 2.473 235 H HA 0.689 5.245 4.556 -0.000 0.000 0.327 235 H C -2.113 173.281 175.328 0.110 0.000 1.105 235 H CA -0.542 55.556 56.048 0.084 0.000 1.280 235 H CB 1.856 31.661 29.762 0.073 0.000 1.450 235 H HN 0.756 nan 8.280 nan 0.000 0.492 236 L N 4.065 125.016 121.223 -0.454 0.000 2.356 236 L HA 0.354 4.694 4.340 -0.000 0.000 0.277 236 L C -1.045 175.697 176.870 -0.214 0.000 0.996 236 L CA -0.191 54.549 54.840 -0.168 0.000 0.822 236 L CB 1.680 43.671 42.059 -0.113 0.000 1.256 236 L HN 0.479 nan 8.230 nan 0.000 0.413 237 S N 5.613 121.337 115.700 0.040 0.000 2.532 237 S HA 0.821 5.291 4.470 -0.000 0.000 0.301 237 S C -0.645 173.893 174.600 -0.102 0.000 1.083 237 S CA -0.549 57.661 58.200 0.016 0.000 1.025 237 S CB 1.624 64.878 63.200 0.090 0.000 1.056 237 S HN 0.520 nan 8.310 nan 0.000 0.494 238 I N 0.982 121.467 120.570 -0.142 0.000 2.722 238 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 238 I C 0.168 176.200 176.117 -0.142 0.000 1.161 238 I CA -0.706 60.507 61.300 -0.145 0.000 1.032 238 I CB 2.485 40.416 38.000 -0.116 0.000 1.244 238 I HN 0.766 nan 8.210 nan 0.000 0.421 239 G N 3.249 111.982 108.800 -0.111 0.000 2.537 239 G HA2 0.764 4.724 3.960 -0.000 0.000 0.308 239 G HA3 0.764 4.724 3.960 -0.000 0.000 0.308 239 G C -1.389 173.568 174.900 0.095 0.000 1.237 239 G CA -0.490 44.580 45.100 -0.051 0.000 0.968 239 G HN 0.667 nan 8.290 nan 0.000 0.481 240 E N -0.753 119.501 120.200 0.091 0.000 2.221 240 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 240 E C -0.364 176.214 176.600 -0.037 0.000 0.933 240 E CA -0.942 55.478 56.400 0.033 0.000 0.809 240 E CB 2.397 32.177 29.700 0.133 0.000 1.190 240 E HN 0.693 nan 8.360 nan 0.000 0.406 241 M N -0.328 119.205 119.600 -0.111 0.000 2.520 241 M HA 0.394 4.874 4.480 -0.000 0.000 0.280 241 M C -1.690 174.598 176.300 -0.020 0.000 1.232 241 M CA -0.955 54.320 55.300 -0.041 0.000 0.892 241 M CB 2.501 35.093 32.600 -0.013 0.000 1.728 241 M HN 0.235 nan 8.290 nan 0.000 0.475 242 Q N 1.560 121.367 119.800 0.010 0.000 2.256 242 Q HA 0.670 5.010 4.340 -0.000 0.000 0.257 242 Q C -1.337 174.705 176.000 0.070 0.000 0.936 242 Q CA -0.383 55.449 55.803 0.049 0.000 0.903 242 Q CB 2.311 31.060 28.738 0.018 0.000 1.263 242 Q HN 0.840 nan 8.270 nan 0.000 0.440 243 S N -0.482 115.308 115.700 0.151 0.000 2.540 243 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 243 S C 0.294 174.970 174.600 0.126 0.000 1.123 243 S CA 0.354 58.594 58.200 0.067 0.000 0.907 243 S CB 1.218 64.368 63.200 -0.084 0.000 1.081 243 S HN 0.876 nan 8.310 nan 0.000 0.476 244 G N 2.156 110.994 108.800 0.063 0.000 2.233 244 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.270 244 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.270 244 G C 1.207 176.143 174.900 0.060 0.000 1.011 244 G CA 0.848 45.986 45.100 0.062 0.000 0.762 244 G HN 2.171 nan 8.290 nan 0.000 0.511 245 G N -1.849 106.981 108.800 0.050 0.000 2.147 245 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.244 245 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.244 245 G C -0.122 174.789 174.900 0.017 0.000 1.005 245 G CA 0.879 45.996 45.100 0.028 0.000 0.713 245 G HN 1.079 nan 8.290 nan 0.000 0.515 246 E N 0.037 120.256 120.200 0.031 0.000 2.317 246 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 246 E C -2.729 173.798 176.600 -0.122 0.000 0.885 246 E CA -1.857 54.508 56.400 -0.058 0.000 0.760 246 E CB 2.985 32.643 29.700 -0.070 0.000 1.227 246 E HN 0.195 nan 8.360 nan 0.000 0.434 247 P HA 0.423 nan 4.420 nan 0.000 0.285 247 P C -1.157 175.656 177.300 -0.813 0.000 1.269 247 P CA -0.438 62.403 63.100 -0.432 0.000 0.844 247 P CB 0.854 32.270 31.700 -0.474 0.000 1.094 248 Y N -0.341 119.607 120.300 -0.587 0.000 2.553 248 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 248 Y C -0.308 175.190 175.900 -0.670 0.000 1.019 248 Y CA -0.470 57.364 58.100 -0.444 0.000 1.032 248 Y CB 1.938 40.291 38.460 -0.177 0.000 1.284 248 Y HN 0.174 nan 8.280 nan 0.000 0.466 249 F N 0.529 120.559 119.950 0.134 0.000 2.507 249 F HA 0.570 5.097 4.527 -0.000 0.000 0.325 249 F C -0.207 175.630 175.800 0.062 0.000 1.116 249 F CA -0.832 57.201 58.000 0.054 0.000 0.930 249 F CB 2.237 41.242 39.000 0.008 0.000 1.146 249 F HN 0.250 nan 8.300 nan 0.000 0.447 250 T N 1.933 116.586 114.554 0.166 0.000 2.794 250 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 250 T C 0.076 174.784 174.700 0.013 0.000 0.987 250 T CA -0.794 61.368 62.100 0.103 0.000 0.993 250 T CB 1.463 70.368 68.868 0.063 0.000 0.939 250 T HN 0.811 nan 8.240 nan 0.000 0.449 251 G N 1.993 110.857 108.800 0.108 0.000 2.461 251 G HA2 0.659 4.619 3.960 -0.000 0.000 0.323 251 G HA3 0.659 4.619 3.960 -0.000 0.000 0.323 251 G C -1.331 173.760 174.900 0.318 0.000 1.229 251 G CA -0.473 44.685 45.100 0.097 0.000 0.941 251 G HN 0.479 nan 8.290 nan 0.000 0.477 252 F N 1.211 121.220 119.950 0.098 0.000 2.458 252 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 252 F C -0.014 175.865 175.800 0.132 0.000 1.114 252 F CA -1.757 56.304 58.000 0.101 0.000 0.987 252 F CB 2.276 41.333 39.000 0.096 0.000 1.130 252 F HN 0.150 nan 8.300 nan 0.000 0.458 253 V N 4.334 124.445 119.914 0.328 0.000 2.483 253 V HA 0.474 4.593 4.120 -0.000 0.000 0.297 253 V C -0.207 176.014 176.094 0.211 0.000 1.027 253 V CA -0.908 61.563 62.300 0.285 0.000 0.855 253 V CB 2.078 34.127 31.823 0.378 0.000 0.995 253 V HN 0.653 nan 8.190 nan 0.000 0.424 254 R N 2.824 123.455 120.500 0.218 0.000 2.295 254 R HA 0.349 4.688 4.340 -0.000 0.000 0.324 254 R C -0.843 175.551 176.300 0.157 0.000 0.968 254 R CA -0.634 55.557 56.100 0.151 0.000 0.837 254 R CB 1.250 31.638 30.300 0.146 0.000 1.133 254 R HN 0.819 nan 8.270 nan 0.000 0.450 255 D N 4.717 125.162 120.400 0.076 0.000 2.339 255 D HA 0.013 4.653 4.640 -0.000 0.000 0.256 255 D C 0.885 177.228 176.300 0.072 0.000 1.214 255 D CA -0.037 54.000 54.000 0.062 0.000 0.877 255 D CB 0.840 41.545 40.800 -0.157 0.000 1.111 255 D HN 0.562 nan 8.370 nan 0.000 0.478 256 L N 3.004 124.308 121.223 0.135 0.000 2.599 256 L HA 0.016 4.355 4.340 -0.000 0.000 0.230 256 L C 2.080 178.985 176.870 0.059 0.000 1.141 256 L CA 0.660 55.555 54.840 0.091 0.000 0.877 256 L CB -0.481 41.639 42.059 0.102 0.000 1.009 256 L HN 0.527 nan 8.230 nan 0.000 0.447 257 T N -3.536 111.047 114.554 0.047 0.000 3.067 257 T HA 0.291 4.641 4.350 -0.000 0.000 0.257 257 T C 0.652 175.341 174.700 -0.018 0.000 1.105 257 T CA 0.952 63.060 62.100 0.013 0.000 1.104 257 T CB 0.027 68.898 68.868 0.005 0.000 0.925 257 T HN 0.431 nan 8.240 nan 0.000 0.498 258 E N 0.000 120.182 120.200 -0.031 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 nan 56.400 nan 0.000 0.976 258 E CB 0.000 nan 29.700 nan 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440