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 1ucy_1_E DATA FIRST_RESID 149 DATA SEQUENCE EVQPSVLQVV NLPLVERPVc KASTRIRITD NMFcAYKKRG DAcEGDSGGP DATA SEQUENCE FVMKSNNRWY QMGIVSWGEX GcRDGKYGFY THVFRLKKWI QKVIDRLGS 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 149 E HA 0.000 nan 4.350 nan 0.000 0.291 149 E C 0.000 176.605 176.600 0.008 0.000 1.382 149 E CA 0.000 56.404 56.400 0.007 0.000 0.976 149 E CB 0.000 29.704 29.700 0.007 0.000 0.812 150 V N 0.330 120.250 119.914 0.010 0.000 0.522 150 V HA -0.268 3.851 4.120 -0.001 0.000 0.092 150 V C -0.603 175.499 176.094 0.012 0.000 2.215 150 V CA 1.365 63.672 62.300 0.011 0.000 3.561 150 V CB -0.995 30.834 31.823 0.010 0.000 0.850 150 V HN 0.809 nan 8.190 nan 0.000 0.889 151 Q N 4.734 124.540 119.800 0.011 0.000 2.295 151 Q HA 0.510 4.850 4.340 -0.001 0.000 0.259 151 Q C -2.444 173.562 176.000 0.010 0.000 0.976 151 Q CA -1.479 54.330 55.803 0.011 0.000 0.923 151 Q CB 1.112 29.856 28.738 0.010 0.000 1.185 151 Q HN 0.590 nan 8.270 nan 0.000 0.410 152 P HA 0.004 nan 4.420 nan 0.000 0.274 152 P C -0.085 177.219 177.300 0.008 0.000 1.246 152 P CA -0.352 62.754 63.100 0.010 0.000 0.795 152 P CB 1.330 33.037 31.700 0.012 0.000 1.006 153 S N -0.161 115.542 115.700 0.006 0.000 2.421 153 S HA 0.102 4.571 4.470 -0.001 0.000 0.224 153 S C 1.048 175.650 174.600 0.003 0.000 1.035 153 S CA 0.231 58.434 58.200 0.004 0.000 0.953 153 S CB -0.156 63.046 63.200 0.003 0.000 0.810 153 S HN 0.338 nan 8.310 nan 0.000 0.497 154 V N 1.435 121.351 119.914 0.002 0.000 3.001 154 V HA 0.489 4.608 4.120 -0.001 0.000 0.314 154 V C -0.543 175.551 176.094 -0.000 0.000 1.099 154 V CA -1.315 60.985 62.300 -0.001 0.000 0.989 154 V CB 2.074 33.895 31.823 -0.002 0.000 1.040 154 V HN 0.438 nan 8.190 nan 0.000 0.434 155 L N 3.721 124.941 121.223 -0.005 0.000 2.543 155 L HA 0.115 4.454 4.340 -0.001 0.000 0.285 155 L C 0.050 176.918 176.870 -0.003 0.000 1.236 155 L CA 1.085 55.921 54.840 -0.006 0.000 0.871 155 L CB 0.228 42.278 42.059 -0.016 0.000 1.121 155 L HN 0.630 nan 8.230 nan 0.000 0.501 156 Q N 3.690 123.492 119.800 0.004 0.000 2.301 156 Q HA 0.692 5.031 4.340 -0.001 0.000 0.267 156 Q C -1.104 174.901 176.000 0.009 0.000 1.035 156 Q CA -0.731 55.078 55.803 0.010 0.000 0.856 156 Q CB 2.237 30.988 28.738 0.021 0.000 1.337 156 Q HN 0.521 nan 8.270 nan 0.000 0.450 157 V N 0.062 119.983 119.914 0.013 0.000 3.040 157 V HA 0.775 4.894 4.120 -0.001 0.000 0.312 157 V C -0.775 175.342 176.094 0.039 0.000 1.115 157 V CA -0.899 61.408 62.300 0.012 0.000 0.998 157 V CB 2.411 34.230 31.823 -0.005 0.000 1.042 157 V HN 0.511 nan 8.190 nan 0.000 0.433 158 V N 2.234 122.179 119.914 0.051 0.000 2.823 158 V HA 0.488 4.607 4.120 -0.001 0.000 0.296 158 V C -1.556 174.586 176.094 0.080 0.000 1.250 158 V CA -0.489 61.861 62.300 0.084 0.000 0.939 158 V CB 2.371 34.261 31.823 0.112 0.000 1.062 158 V HN 0.962 nan 8.190 nan 0.000 0.433 159 N N 6.484 125.240 118.700 0.093 0.000 2.434 159 N HA 0.644 5.383 4.740 -0.001 0.000 0.272 159 N C -1.020 174.536 175.510 0.076 0.000 1.040 159 N CA -0.136 52.953 53.050 0.064 0.000 0.956 159 N CB 1.924 40.453 38.487 0.071 0.000 1.108 159 N HN 0.608 nan 8.380 nan 0.000 0.481 160 L N 2.956 124.195 121.223 0.028 0.000 2.381 160 L HA 0.566 4.905 4.340 -0.001 0.000 0.268 160 L C -2.133 174.682 176.870 -0.091 0.000 0.997 160 L CA -1.818 52.975 54.840 -0.079 0.000 0.818 160 L CB 2.372 44.475 42.059 0.074 0.000 1.310 160 L HN 0.269 nan 8.230 nan 0.000 0.416 161 P HA 0.265 nan 4.420 nan 0.000 0.282 161 P C -0.969 176.247 177.300 -0.141 0.000 1.249 161 P CA -0.641 62.351 63.100 -0.180 0.000 0.806 161 P CB 1.411 32.972 31.700 -0.232 0.000 0.984 162 L N 2.521 123.676 121.223 -0.112 0.000 2.416 162 L HA 0.157 4.496 4.340 -0.001 0.000 0.272 162 L C 0.442 177.190 176.870 -0.202 0.000 1.161 162 L CA -0.025 54.705 54.840 -0.184 0.000 0.845 162 L CB 0.576 42.502 42.059 -0.221 0.000 1.119 162 L HN 0.153 nan 8.230 nan 0.000 0.464 163 V N 3.257 123.021 119.914 -0.250 0.000 2.547 163 V HA 0.339 4.458 4.120 -0.001 0.000 0.299 163 V C 0.070 176.026 176.094 -0.229 0.000 1.040 163 V CA -1.058 61.063 62.300 -0.299 0.000 0.913 163 V CB 1.741 33.238 31.823 -0.543 0.000 0.992 163 V HN 0.806 nan 8.190 nan 0.000 0.449 164 E N 4.571 124.662 120.200 -0.183 0.000 2.392 164 E HA 0.065 4.415 4.350 -0.001 0.000 0.264 164 E C 0.863 177.410 176.600 -0.088 0.000 1.024 164 E CA -0.403 55.929 56.400 -0.113 0.000 0.903 164 E CB 1.138 30.790 29.700 -0.081 0.000 0.963 164 E HN 0.572 nan 8.360 nan 0.000 0.432 165 R N 2.418 122.900 120.500 -0.030 0.000 2.113 165 R HA -0.165 4.174 4.340 -0.001 0.000 0.244 165 R C -0.769 175.553 176.300 0.036 0.000 1.142 165 R CA 2.182 58.297 56.100 0.025 0.000 0.953 165 R CB -1.123 29.212 30.300 0.058 0.000 0.860 165 R HN 0.415 nan 8.270 nan 0.000 0.438 166 P HA -0.136 nan 4.420 nan 0.000 0.215 166 P C 1.293 178.616 177.300 0.038 0.000 1.153 166 P CA 1.176 64.296 63.100 0.033 0.000 0.853 166 P CB 0.041 31.752 31.700 0.019 0.000 0.788 167 V N -0.687 119.224 119.914 -0.005 0.000 2.343 167 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 167 V C 2.519 178.633 176.094 0.033 0.000 1.051 167 V CA 1.956 64.248 62.300 -0.013 0.000 1.036 167 V CB -1.531 30.221 31.823 -0.119 0.000 0.654 167 V HN 0.214 nan 8.190 nan 0.000 0.451 168 c N -0.082 118.515 118.600 -0.006 0.000 2.432 168 c HA -0.145 4.424 4.570 -0.001 0.000 0.277 168 c C 2.769 177.060 174.090 0.335 0.000 1.249 168 c CA 0.843 57.258 56.329 0.144 0.000 1.725 168 c CB -0.996 41.557 42.510 0.071 0.000 2.028 168 c HN 0.532 nan 8.230 nan 0.000 0.477 169 K N 1.348 121.883 120.400 0.226 0.000 2.026 169 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 169 K C 2.225 178.924 176.600 0.164 0.000 1.048 169 K CA 1.664 58.066 56.287 0.193 0.000 0.929 169 K CB -0.460 32.119 32.500 0.132 0.000 0.713 169 K HN 0.488 nan 8.250 nan 0.000 0.439 170 A N 1.703 124.609 122.820 0.143 0.000 2.067 170 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 170 A C 2.147 179.825 177.584 0.157 0.000 1.158 170 A CA 1.761 53.873 52.037 0.125 0.000 0.661 170 A CB -0.452 18.609 19.000 0.102 0.000 0.801 170 A HN 0.400 nan 8.150 nan 0.000 0.452 171 S N -2.039 113.798 115.700 0.229 0.000 2.522 171 S HA 0.106 4.575 4.470 -0.001 0.000 0.227 171 S C 0.751 175.478 174.600 0.212 0.000 0.986 171 S CA 0.962 59.318 58.200 0.259 0.000 0.929 171 S CB -0.349 63.118 63.200 0.445 0.000 0.769 171 S HN 0.504 nan 8.310 nan 0.000 0.529 172 T N -0.075 114.599 114.554 0.200 0.000 2.864 172 T HA 0.473 4.822 4.350 -0.001 0.000 0.299 172 T C 0.123 174.879 174.700 0.095 0.000 1.166 172 T CA -0.912 61.279 62.100 0.153 0.000 1.007 172 T CB 1.471 70.451 68.868 0.186 0.000 1.219 172 T HN 0.084 nan 8.240 nan 0.000 0.506 173 R N 1.369 121.903 120.500 0.058 0.000 2.280 173 R HA 0.259 4.598 4.340 -0.001 0.000 0.195 173 R C 0.452 176.746 176.300 -0.010 0.000 0.935 173 R CA 0.043 56.157 56.100 0.023 0.000 1.033 173 R CB -0.196 30.109 30.300 0.009 0.000 0.964 173 R HN 0.517 nan 8.270 nan 0.000 0.489 174 I N 1.540 122.095 120.570 -0.026 0.000 2.696 174 I HA 0.005 4.174 4.170 -0.001 0.000 0.284 174 I C 1.250 177.329 176.117 -0.062 0.000 1.129 174 I CA -0.030 61.209 61.300 -0.103 0.000 1.410 174 I CB 0.550 38.399 38.000 -0.252 0.000 1.399 174 I HN -0.172 nan 8.210 nan 0.000 0.579 175 R N 6.047 126.496 120.500 -0.085 0.000 3.268 175 R HA 0.173 4.512 4.340 -0.001 0.000 0.217 175 R C -0.320 175.968 176.300 -0.020 0.000 1.568 175 R CA -0.684 55.392 56.100 -0.040 0.000 1.322 175 R CB -0.337 29.935 30.300 -0.046 0.000 1.280 175 R HN 0.399 nan 8.270 nan 0.000 0.667 176 I N 1.694 122.282 120.570 0.030 0.000 3.205 176 I HA -0.078 4.091 4.170 -0.001 0.000 0.287 176 I C 0.948 177.129 176.117 0.108 0.000 1.266 176 I CA 0.888 62.252 61.300 0.107 0.000 1.378 176 I CB 0.589 38.713 38.000 0.208 0.000 1.347 176 I HN 0.476 nan 8.210 nan 0.000 0.603 177 T N 2.841 117.484 114.554 0.148 0.000 2.883 177 T HA 0.222 4.571 4.350 -0.001 0.000 0.296 177 T C 0.611 175.398 174.700 0.145 0.000 1.117 177 T CA -0.500 61.666 62.100 0.110 0.000 1.006 177 T CB 1.746 70.657 68.868 0.072 0.000 1.191 177 T HN 0.464 nan 8.240 nan 0.000 0.508 178 D N 0.990 121.448 120.400 0.096 0.000 2.263 178 D HA -0.086 4.553 4.640 -0.001 0.000 0.208 178 D C 1.222 177.578 176.300 0.093 0.000 0.971 178 D CA 0.884 54.935 54.000 0.084 0.000 0.867 178 D CB 0.091 40.898 40.800 0.012 0.000 0.929 178 D HN 0.316 nan 8.370 nan 0.000 0.492 179 N N 0.501 119.264 118.700 0.105 0.000 2.575 179 N HA -0.014 4.725 4.740 -0.001 0.000 0.192 179 N C 0.577 176.248 175.510 0.267 0.000 1.200 179 N CA 0.320 53.456 53.050 0.143 0.000 0.897 179 N CB 0.175 38.706 38.487 0.075 0.000 0.990 179 N HN 0.462 nan 8.380 nan 0.000 0.449 180 M N -1.273 118.518 119.600 0.319 0.000 2.531 180 M HA 0.573 5.052 4.480 -0.001 0.000 0.286 180 M C -1.449 175.070 176.300 0.365 0.000 1.232 180 M CA -1.135 54.344 55.300 0.299 0.000 0.877 180 M CB 2.359 35.161 32.600 0.336 0.000 1.726 180 M HN -0.152 nan 8.290 nan 0.000 0.463 181 F N 0.436 120.477 119.950 0.151 0.000 2.629 181 F HA 0.942 5.468 4.527 -0.002 0.000 0.316 181 F C -1.025 174.601 175.800 -0.290 0.000 1.081 181 F CA -1.283 56.692 58.000 -0.043 0.000 0.954 181 F CB 0.990 39.899 39.000 -0.151 0.000 1.337 181 F HN 1.071 nan 8.300 nan 0.000 0.474 182 c N 1.624 120.084 118.600 -0.233 0.000 2.667 182 c HA 1.029 5.598 4.570 -0.001 0.000 0.323 182 c C -0.533 173.403 174.090 -0.256 0.000 1.214 182 c CA -0.055 55.889 56.329 -0.641 0.000 1.721 182 c CB 0.680 42.375 42.510 -1.358 0.000 2.275 182 c HN 1.536 nan 8.230 nan 0.000 0.491 183 A N 1.415 124.123 122.820 -0.186 0.000 2.549 183 A HA 0.747 5.066 4.320 -0.001 0.000 0.297 183 A C -1.522 176.060 177.584 -0.004 0.000 1.061 183 A CA -0.514 51.433 52.037 -0.150 0.000 0.690 183 A CB 0.637 19.471 19.000 -0.276 0.000 1.287 183 A HN 0.912 nan 8.150 nan 0.000 0.402 184 Y N 1.550 121.959 120.300 0.181 0.000 2.397 184 Y HA 0.191 4.741 4.550 -0.001 0.000 0.335 184 Y C 1.638 177.682 175.900 0.241 0.000 1.213 184 Y CA -0.015 58.178 58.100 0.155 0.000 1.391 184 Y CB 0.843 39.359 38.460 0.092 0.000 1.293 184 Y HN 0.634 nan 8.280 nan 0.000 0.557 185 K N 1.565 122.188 120.400 0.371 0.000 2.432 185 K HA -0.033 4.286 4.320 -0.001 0.000 0.196 185 K C 0.026 176.748 176.600 0.203 0.000 1.038 185 K CA 0.294 56.777 56.287 0.326 0.000 0.986 185 K CB -0.115 32.517 32.500 0.220 0.000 0.782 185 K HN 0.685 nan 8.250 nan 0.000 0.485 186 K N 1.437 121.656 120.400 -0.302 0.000 6.987 186 K HA -0.238 4.081 4.320 -0.001 0.000 0.613 186 K C -0.024 176.364 176.600 -0.353 0.000 2.559 186 K CA 1.046 57.005 56.287 -0.547 0.000 1.952 186 K CB 0.040 31.736 32.500 -1.340 0.000 1.920 186 K HN 0.220 nan 8.250 nan 0.000 0.278 187 R N 0.251 120.662 120.500 -0.149 0.000 2.843 187 R HA 0.730 5.069 4.340 -0.001 0.000 0.232 187 R C 0.117 176.537 176.300 0.200 0.000 1.305 187 R CA -0.394 55.744 56.100 0.062 0.000 1.096 187 R CB 1.621 31.939 30.300 0.029 0.000 1.455 187 R HN 0.861 nan 8.270 nan 0.000 0.520 188 G N 1.056 109.967 108.800 0.186 0.000 2.801 188 G HA2 0.122 4.081 3.960 -0.001 0.000 0.648 188 G HA3 0.122 4.081 3.960 -0.001 0.000 0.648 188 G C -1.825 173.178 174.900 0.171 0.000 1.415 188 G CA -0.700 44.516 45.100 0.193 0.000 0.887 188 G HN 0.544 nan 8.290 nan 0.000 0.627 189 D N -0.083 120.393 120.400 0.126 0.000 2.653 189 D HA 0.766 5.405 4.640 -0.001 0.000 0.258 189 D C 0.288 176.648 176.300 0.100 0.000 1.252 189 D CA 0.596 54.662 54.000 0.111 0.000 0.777 189 D CB 1.778 42.618 40.800 0.068 0.000 1.339 189 D HN 1.202 nan 8.370 nan 0.000 0.422 190 A N 0.226 123.104 122.820 0.096 0.000 2.304 190 A HA 0.672 4.991 4.320 -0.001 0.000 0.271 190 A C 0.006 177.607 177.584 0.029 0.000 1.091 190 A CA -0.238 51.843 52.037 0.073 0.000 0.812 190 A CB 0.675 19.714 19.000 0.064 0.000 1.056 190 A HN 0.619 nan 8.150 nan 0.000 0.489 191 c N -0.193 118.423 118.600 0.027 0.000 3.336 191 c HA 0.574 5.143 4.570 -0.001 0.000 0.352 191 c C -0.566 173.535 174.090 0.018 0.000 1.567 191 c CA -0.543 55.798 56.329 0.020 0.000 1.328 191 c CB 1.266 43.791 42.510 0.025 0.000 1.922 191 c HN 1.006 nan 8.230 nan 0.000 0.439 192 E N 1.091 121.303 120.200 0.019 0.000 2.558 192 E HA 0.350 4.699 4.350 -0.001 0.000 0.255 192 E C 0.802 177.414 176.600 0.020 0.000 0.968 192 E CA 0.900 57.312 56.400 0.020 0.000 0.939 192 E CB -0.026 29.686 29.700 0.019 0.000 0.921 192 E HN 1.581 nan 8.360 nan 0.000 0.477 193 G N 3.760 112.573 108.800 0.021 0.000 2.232 193 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.226 193 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.226 193 G C 0.457 175.373 174.900 0.026 0.000 0.996 193 G CA 0.149 45.262 45.100 0.022 0.000 0.626 193 G HN 0.600 nan 8.290 nan 0.000 0.509 194 D N 0.917 121.334 120.400 0.029 0.000 2.340 194 D HA 0.214 4.853 4.640 -0.001 0.000 0.220 194 D C 1.313 177.638 176.300 0.042 0.000 1.039 194 D CA 0.659 54.683 54.000 0.040 0.000 0.866 194 D CB 0.359 41.189 40.800 0.049 0.000 0.913 194 D HN 0.333 nan 8.370 nan 0.000 0.523 195 S N -0.826 114.892 115.700 0.029 0.000 2.558 195 S HA 0.246 4.715 4.470 -0.001 0.000 0.291 195 S C 1.550 176.176 174.600 0.044 0.000 1.306 195 S CA 1.016 59.233 58.200 0.028 0.000 1.056 195 S CB 0.650 63.867 63.200 0.028 0.000 0.836 195 S HN 0.503 nan 8.310 nan 0.000 0.504 196 G N 2.756 111.589 108.800 0.054 0.000 2.304 196 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.252 196 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.252 196 G C 0.536 175.488 174.900 0.087 0.000 1.014 196 G CA 0.247 45.389 45.100 0.069 0.000 0.619 196 G HN 1.225 nan 8.290 nan 0.000 0.525 197 G N 1.414 110.267 108.800 0.089 0.000 2.594 197 G HA2 0.513 4.472 3.960 -0.001 0.000 0.243 197 G HA3 0.513 4.472 3.960 -0.001 0.000 0.243 197 G C -1.674 173.317 174.900 0.152 0.000 1.229 197 G CA 0.093 45.254 45.100 0.102 0.000 0.843 197 G HN 0.439 nan 8.290 nan 0.000 0.578 198 P HA 0.283 nan 4.420 nan 0.000 0.282 198 P C -1.351 176.078 177.300 0.215 0.000 1.249 198 P CA -0.482 62.721 63.100 0.171 0.000 0.806 198 P CB 1.383 33.144 31.700 0.101 0.000 0.984 199 F N 4.516 124.530 119.950 0.107 0.000 2.382 199 F HA 0.383 4.909 4.527 -0.001 0.000 0.361 199 F C -0.545 175.310 175.800 0.092 0.000 1.109 199 F CA -0.651 57.372 58.000 0.037 0.000 1.031 199 F CB 0.772 39.695 39.000 -0.129 0.000 1.234 199 F HN 0.158 nan 8.300 nan 0.000 0.445 200 V N 3.872 123.637 119.914 -0.248 0.000 2.994 200 V HA 0.687 4.806 4.120 -0.001 0.000 0.318 200 V C -0.544 175.503 176.094 -0.079 0.000 1.085 200 V CA -0.984 61.303 62.300 -0.022 0.000 0.998 200 V CB 2.075 33.992 31.823 0.155 0.000 1.063 200 V HN 0.796 nan 8.190 nan 0.000 0.447 201 M N 2.142 121.808 119.600 0.110 0.000 2.386 201 M HA 0.498 4.977 4.480 -0.001 0.000 0.293 201 M C -0.868 175.372 176.300 -0.101 0.000 1.120 201 M CA -0.485 54.801 55.300 -0.024 0.000 0.909 201 M CB 2.660 35.219 32.600 -0.068 0.000 1.661 201 M HN 0.802 nan 8.290 nan 0.000 0.452 202 K N 1.422 121.503 120.400 -0.533 0.000 2.234 202 K HA 0.378 4.697 4.320 -0.001 0.000 0.277 202 K C 0.126 176.478 176.600 -0.414 0.000 1.038 202 K CA -0.086 55.658 56.287 -0.904 0.000 0.888 202 K CB 1.573 33.094 32.500 -1.632 0.000 1.091 202 K HN 0.756 nan 8.250 nan 0.000 0.467 203 S N 3.726 119.302 115.700 -0.208 0.000 2.121 203 S HA -0.051 4.418 4.470 -0.001 0.000 0.153 203 S C -0.157 174.352 174.600 -0.152 0.000 1.392 203 S CA 0.474 58.602 58.200 -0.119 0.000 2.333 203 S CB -0.329 62.881 63.200 0.017 0.000 0.305 203 S HN 1.050 nan 8.310 nan 0.000 0.351 204 N N 0.908 119.599 118.700 -0.015 0.000 1.860 204 N HA -0.234 4.505 4.740 -0.001 0.000 0.346 204 N C -0.797 174.702 175.510 -0.018 0.000 1.156 204 N CA 0.761 53.813 53.050 0.003 0.000 0.925 204 N CB -0.372 38.145 38.487 0.050 0.000 0.973 204 N HN 0.612 nan 8.380 nan 0.000 0.526 205 N N 0.473 119.152 118.700 -0.036 0.000 2.455 205 N HA 0.078 4.817 4.740 -0.001 0.000 0.258 205 N C -0.336 175.096 175.510 -0.129 0.000 1.158 205 N CA 0.078 53.070 53.050 -0.096 0.000 0.893 205 N CB 0.222 38.660 38.487 -0.080 0.000 1.173 205 N HN 0.301 nan 8.380 nan 0.000 0.503 206 R N -0.452 120.000 120.500 -0.080 0.000 2.500 206 R HA 0.254 4.593 4.340 -0.001 0.000 0.277 206 R C -0.487 175.694 176.300 -0.199 0.000 1.026 206 R CA -0.435 55.588 56.100 -0.128 0.000 1.058 206 R CB 1.020 31.186 30.300 -0.223 0.000 1.078 206 R HN 0.099 nan 8.270 nan 0.000 0.509 207 W N 1.794 122.972 121.300 -0.203 0.000 2.331 207 W HA 0.265 4.924 4.660 -0.002 0.000 0.306 207 W C -0.521 175.833 176.519 -0.275 0.000 1.162 207 W CA -0.101 57.163 57.345 -0.135 0.000 1.232 207 W CB 0.583 29.982 29.460 -0.102 0.000 1.235 207 W HN 0.414 nan 8.180 nan 0.000 0.479 208 Y N 1.359 121.765 120.300 0.177 0.000 2.446 208 Y HA 0.255 4.804 4.550 -0.002 0.000 0.338 208 Y C 0.280 176.268 175.900 0.147 0.000 1.055 208 Y CA -1.254 56.922 58.100 0.126 0.000 1.101 208 Y CB 1.556 40.050 38.460 0.056 0.000 1.221 208 Y HN 0.286 nan 8.280 nan 0.000 0.460 209 Q N 2.769 122.735 119.800 0.277 0.000 2.322 209 Q HA 0.230 4.569 4.340 -0.001 0.000 0.256 209 Q C -0.097 176.080 176.000 0.295 0.000 0.960 209 Q CA -0.428 55.522 55.803 0.246 0.000 0.934 209 Q CB 0.690 29.548 28.738 0.200 0.000 1.200 209 Q HN 0.757 nan 8.270 nan 0.000 0.435 210 M N 1.898 121.697 119.600 0.331 0.000 2.534 210 M HA 0.310 4.789 4.480 -0.001 0.000 0.263 210 M C 0.663 177.254 176.300 0.486 0.000 1.152 210 M CA 0.558 56.073 55.300 0.359 0.000 1.145 210 M CB 0.361 33.135 32.600 0.290 0.000 1.333 210 M HN 0.602 nan 8.290 nan 0.000 0.477 211 G N 0.106 109.221 108.800 0.524 0.000 2.708 211 G HA2 0.728 4.687 3.960 -0.001 0.000 0.289 211 G HA3 0.728 4.687 3.960 -0.001 0.000 0.289 211 G C -1.534 173.555 174.900 0.314 0.000 1.416 211 G CA -0.607 44.712 45.100 0.365 0.000 0.829 211 G HN 0.104 nan 8.290 nan 0.000 0.480 212 I N 0.447 121.158 120.570 0.235 0.000 2.465 212 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 212 I C -0.051 176.180 176.117 0.190 0.000 1.014 212 I CA -1.087 60.342 61.300 0.215 0.000 1.093 212 I CB 2.404 40.492 38.000 0.148 0.000 1.267 212 I HN 0.118 nan 8.210 nan 0.000 0.431 213 V N 5.368 125.387 119.914 0.174 0.000 2.420 213 V HA -0.055 4.064 4.120 -0.001 0.000 0.274 213 V C 0.951 176.982 176.094 -0.105 0.000 1.003 213 V CA 0.805 63.071 62.300 -0.058 0.000 1.092 213 V CB 0.516 32.355 31.823 0.027 0.000 1.002 213 V HN 0.957 nan 8.190 nan 0.000 0.473 214 S N 5.819 121.381 115.700 -0.230 0.000 2.583 214 S HA 0.313 4.782 4.470 -0.001 0.000 0.203 214 S C 0.220 174.876 174.600 0.095 0.000 0.952 214 S CA 0.233 58.425 58.200 -0.013 0.000 0.887 214 S CB 0.378 63.638 63.200 0.100 0.000 0.857 214 S HN 0.870 nan 8.310 nan 0.000 0.611 215 W N -0.551 120.656 121.300 -0.155 0.000 2.874 215 W HA 0.626 5.286 4.660 -0.000 0.000 0.403 215 W C -0.402 176.095 176.519 -0.038 0.000 1.144 215 W CA -0.376 56.912 57.345 -0.095 0.000 1.175 215 W CB 0.278 29.685 29.460 -0.087 0.000 1.483 215 W HN 0.584 nan 8.180 nan 0.000 0.591 216 G N 0.049 108.965 108.800 0.194 0.000 2.342 216 G HA2 0.434 4.393 3.960 -0.001 0.000 0.297 216 G HA3 0.434 4.393 3.960 -0.001 0.000 0.297 216 G C -1.963 173.092 174.900 0.258 0.000 1.313 216 G CA -0.862 44.245 45.100 0.012 0.000 0.830 216 G HN 0.528 nan 8.290 nan 0.000 0.506 220 c N 0.657 119.264 118.600 0.012 0.000 3.114 220 c HA 0.803 5.372 4.570 -0.001 0.000 0.215 220 c C 0.205 174.300 174.090 0.008 0.000 1.759 220 c CA -0.620 55.715 56.329 0.009 0.000 1.455 220 c CB -1.557 40.963 42.510 0.017 0.000 2.528 220 c HN 0.584 nan 8.230 nan 0.000 0.511 221 R N 0.421 120.898 120.500 -0.038 0.000 2.907 221 R HA 0.150 4.489 4.340 -0.001 0.000 0.246 221 R C -1.840 174.411 176.300 -0.082 0.000 1.082 221 R CA -0.575 55.499 56.100 -0.043 0.000 1.003 221 R CB 0.860 31.138 30.300 -0.037 0.000 1.261 221 R HN 0.348 nan 8.270 nan 0.000 0.474 222 D N 0.927 121.293 120.400 -0.058 0.000 2.488 222 D HA 0.121 4.760 4.640 -0.001 0.000 0.238 222 D C 1.273 177.504 176.300 -0.115 0.000 1.138 222 D CA 2.206 56.164 54.000 -0.069 0.000 0.873 222 D CB 1.119 41.904 40.800 -0.025 0.000 1.183 222 D HN 0.823 nan 8.370 nan 0.000 0.458 223 G N 1.687 110.376 108.800 -0.185 0.000 2.199 223 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 223 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 223 G C 0.327 174.980 174.900 -0.410 0.000 0.982 223 G CA 0.157 45.138 45.100 -0.199 0.000 0.632 223 G HN 0.414 nan 8.290 nan 0.000 0.529 224 K N -0.279 119.803 120.400 -0.530 0.000 2.203 224 K HA 0.736 5.055 4.320 -0.001 0.000 0.251 224 K C -1.048 175.058 176.600 -0.823 0.000 0.944 224 K CA -0.676 55.323 56.287 -0.480 0.000 0.829 224 K CB 1.550 33.946 32.500 -0.172 0.000 1.125 224 K HN 0.192 nan 8.250 nan 0.000 0.430 225 Y N -1.146 119.158 120.300 0.006 0.000 2.442 225 Y HA 0.381 4.930 4.550 -0.002 0.000 0.344 225 Y C 0.866 176.624 175.900 -0.237 0.000 0.976 225 Y CA -1.096 56.926 58.100 -0.131 0.000 1.040 225 Y CB 1.902 40.216 38.460 -0.243 0.000 1.228 225 Y HN 0.700 nan 8.280 nan 0.000 0.451 226 G N 2.069 110.798 108.800 -0.118 0.000 2.442 226 G HA2 0.370 4.329 3.960 -0.001 0.000 0.249 226 G HA3 0.370 4.329 3.960 -0.001 0.000 0.249 226 G C -1.155 173.364 174.900 -0.635 0.000 1.263 226 G CA -0.046 44.870 45.100 -0.306 0.000 0.846 226 G HN 0.346 nan 8.290 nan 0.000 0.555 227 F N 0.237 119.598 119.950 -0.982 0.000 2.432 227 F HA 0.626 5.152 4.527 -0.001 0.000 0.329 227 F C -0.308 174.846 175.800 -1.077 0.000 1.076 227 F CA -0.360 57.045 58.000 -0.991 0.000 1.018 227 F CB 2.040 40.172 39.000 -1.447 0.000 1.201 227 F HN 0.342 nan 8.300 nan 0.000 0.489 228 Y N -0.459 119.503 120.300 -0.564 0.000 2.504 228 Y HA 0.361 4.910 4.550 -0.002 0.000 0.344 228 Y C 0.026 175.624 175.900 -0.502 0.000 1.023 228 Y CA -1.343 56.381 58.100 -0.627 0.000 1.020 228 Y CB 1.692 39.424 38.460 -1.214 0.000 1.282 228 Y HN 0.427 nan 8.280 nan 0.000 0.454 229 T N 2.253 116.764 114.554 -0.072 0.000 2.932 229 T HA -0.041 4.308 4.350 -0.001 0.000 0.312 229 T C -0.204 174.551 174.700 0.092 0.000 1.071 229 T CA 0.009 62.140 62.100 0.051 0.000 1.128 229 T CB 0.045 68.972 68.868 0.098 0.000 0.984 229 T HN 0.477 nan 8.240 nan 0.000 0.549 230 H N 3.533 122.691 119.070 0.146 0.000 2.914 230 H HA 0.229 4.784 4.556 -0.001 0.000 0.264 230 H C 1.074 176.560 175.328 0.263 0.000 1.433 230 H CA -0.540 55.688 56.048 0.300 0.000 1.342 230 H CB -0.206 29.730 29.762 0.291 0.000 1.582 230 H HN 0.376 nan 8.280 nan 0.000 0.525 231 V N 5.075 125.237 119.914 0.412 0.000 2.282 231 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 231 V C 2.222 178.549 176.094 0.390 0.000 1.057 231 V CA 1.953 64.468 62.300 0.359 0.000 1.032 231 V CB -0.861 31.155 31.823 0.322 0.000 0.645 231 V HN 0.549 nan 8.190 nan 0.000 0.447 232 F N 1.126 121.296 119.950 0.367 0.000 2.171 232 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 232 F C 2.498 178.431 175.800 0.221 0.000 1.090 232 F CA 1.658 59.826 58.000 0.281 0.000 1.293 232 F CB -0.317 38.841 39.000 0.264 0.000 1.013 232 F HN -0.012 nan 8.300 nan 0.000 0.486 233 R N -0.259 120.288 120.500 0.079 0.000 2.148 233 R HA 0.008 4.348 4.340 -0.001 0.000 0.223 233 R C 1.850 178.098 176.300 -0.087 0.000 1.088 233 R CA 1.150 57.142 56.100 -0.181 0.000 0.985 233 R CB -0.225 29.911 30.300 -0.273 0.000 0.880 233 R HN 0.347 nan 8.270 nan 0.000 0.451 234 L N 0.125 121.381 121.223 0.054 0.000 2.607 234 L HA 0.099 4.439 4.340 -0.001 0.000 0.228 234 L C 2.096 179.072 176.870 0.176 0.000 1.123 234 L CA 0.080 54.989 54.840 0.115 0.000 0.890 234 L CB -0.040 42.108 42.059 0.148 0.000 1.103 234 L HN 0.054 nan 8.230 nan 0.000 0.468 235 K N 1.154 121.597 120.400 0.073 0.000 2.127 235 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 235 K C 2.045 178.678 176.600 0.054 0.000 1.047 235 K CA 1.601 57.930 56.287 0.070 0.000 0.927 235 K CB 0.155 32.657 32.500 0.003 0.000 0.716 235 K HN -0.038 nan 8.250 nan 0.000 0.450 236 K N -0.181 120.228 120.400 0.014 0.000 2.103 236 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 236 K C 1.532 178.179 176.600 0.079 0.000 1.048 236 K CA 1.630 57.933 56.287 0.027 0.000 0.930 236 K CB -0.398 32.106 32.500 0.006 0.000 0.716 236 K HN 0.428 nan 8.250 nan 0.000 0.444 237 W N 0.516 121.804 121.300 -0.019 0.000 2.418 237 W HA -0.023 4.635 4.660 -0.002 0.000 0.292 237 W C 1.315 177.840 176.519 0.010 0.000 1.213 237 W CA 1.136 58.479 57.345 -0.003 0.000 1.283 237 W CB -0.129 29.332 29.460 0.001 0.000 1.119 237 W HN -0.036 nan 8.180 nan 0.000 0.542 238 I N 0.915 121.465 120.570 -0.032 0.000 2.208 238 I HA -0.380 3.789 4.170 -0.001 0.000 0.245 238 I C 2.617 178.591 176.117 -0.238 0.000 1.097 238 I CA 1.395 62.569 61.300 -0.211 0.000 1.363 238 I CB -0.682 37.348 38.000 0.051 0.000 1.051 238 I HN 0.110 nan 8.210 nan 0.000 0.413 239 Q N 0.720 120.447 119.800 -0.122 0.000 2.020 239 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 239 Q C 2.204 178.119 176.000 -0.141 0.000 0.982 239 Q CA 1.523 57.270 55.803 -0.092 0.000 0.838 239 Q CB -0.381 28.336 28.738 -0.036 0.000 0.899 239 Q HN 0.429 nan 8.270 nan 0.000 0.423 240 K N 0.818 121.115 120.400 -0.172 0.000 2.020 240 K HA -0.166 4.153 4.320 -0.001 0.000 0.212 240 K C 2.128 178.585 176.600 -0.239 0.000 1.050 240 K CA 1.645 57.828 56.287 -0.173 0.000 0.929 240 K CB -0.307 32.106 32.500 -0.145 0.000 0.714 240 K HN 0.164 nan 8.250 nan 0.000 0.443 241 V N -0.249 119.408 119.914 -0.428 0.000 2.453 241 V HA -0.123 3.996 4.120 -0.001 0.000 0.247 241 V C 1.892 177.842 176.094 -0.240 0.000 1.048 241 V CA 1.577 63.648 62.300 -0.381 0.000 1.049 241 V CB -0.301 31.171 31.823 -0.584 0.000 0.672 241 V HN 0.360 nan 8.190 nan 0.000 0.457 242 I N 0.361 120.796 120.570 -0.224 0.000 2.286 242 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 242 I C 1.136 177.197 176.117 -0.092 0.000 1.104 242 I CA 1.534 62.755 61.300 -0.132 0.000 1.397 242 I CB -0.307 37.632 38.000 -0.102 0.000 1.072 242 I HN 0.344 nan 8.210 nan 0.000 0.417 243 D N 2.981 123.325 120.400 -0.093 0.000 3.085 243 D HA 0.050 4.689 4.640 -0.001 0.000 0.243 243 D C -0.329 175.935 176.300 -0.061 0.000 1.232 243 D CA -0.040 53.923 54.000 -0.062 0.000 0.913 243 D CB 0.114 40.886 40.800 -0.048 0.000 1.108 243 D HN 0.077 nan 8.370 nan 0.000 0.468 244 R N 1.093 121.554 120.500 -0.065 0.000 2.837 244 R HA -0.196 4.143 4.340 -0.001 0.000 0.264 244 R C 0.271 176.539 176.300 -0.053 0.000 0.906 244 R CA -0.005 56.063 56.100 -0.054 0.000 0.711 244 R CB -1.640 28.639 30.300 -0.035 0.000 1.701 244 R HN 0.380 nan 8.270 nan 0.000 0.514 245 L N -2.117 119.061 121.223 -0.074 0.000 3.829 245 L HA -0.244 4.095 4.340 -0.001 0.000 0.440 245 L C 0.884 177.728 176.870 -0.044 0.000 1.192 245 L CA 2.111 56.914 54.840 -0.062 0.000 0.848 245 L CB -2.069 39.971 42.059 -0.033 0.000 1.744 245 L HN 0.828 nan 8.230 nan 0.000 0.920 246 G N -1.182 107.586 108.800 -0.054 0.000 2.107 246 G HA2 0.586 4.545 3.960 -0.001 0.000 0.297 246 G HA3 0.586 4.545 3.960 -0.001 0.000 0.297 246 G C -0.435 174.442 174.900 -0.037 0.000 1.543 246 G CA 0.446 45.525 45.100 -0.034 0.000 1.115 246 G HN 0.239 nan 8.290 nan 0.000 0.550 247 S N 0.000 115.679 115.700 -0.034 0.000 2.498 247 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 247 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 247 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517