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 1c6z_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPV VTIKIGGQLM EALIDTGADD TVLEEMDLPG RWKPKIIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PTNIIGRNLL TQIGCTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.318 177.300 0.029 0.000 1.155 201 P CA 0.000 63.122 63.100 0.037 0.000 0.800 201 P CB 0.000 31.722 31.700 0.036 0.000 0.726 202 Q N 0.827 120.645 119.800 0.030 0.000 2.347 202 Q HA 0.597 4.937 4.340 0.001 0.000 0.262 202 Q C -0.976 175.047 176.000 0.037 0.000 0.980 202 Q CA -0.638 55.183 55.803 0.030 0.000 0.867 202 Q CB 0.773 29.532 28.738 0.034 0.000 1.242 202 Q HN 0.327 nan 8.270 nan 0.000 0.453 203 I N 2.809 123.397 120.570 0.030 0.000 2.437 203 I HA 0.331 4.502 4.170 0.001 0.000 0.298 203 I C 0.387 176.527 176.117 0.037 0.000 0.984 203 I CA -0.381 60.940 61.300 0.034 0.000 1.214 203 I CB 1.938 39.948 38.000 0.018 0.000 1.365 203 I HN 0.581 nan 8.210 nan 0.000 0.469 204 T N 3.088 117.680 114.554 0.063 0.000 2.943 204 T HA 0.549 4.900 4.350 0.001 0.000 0.284 204 T C 0.309 174.992 174.700 -0.027 0.000 1.015 204 T CA -0.798 61.337 62.100 0.057 0.000 1.042 204 T CB 1.160 70.169 68.868 0.235 0.000 1.055 204 T HN 0.421 nan 8.240 nan 0.000 0.500 205 L N 1.069 122.164 121.223 -0.214 0.000 2.805 205 L HA 0.279 4.619 4.340 0.001 0.000 0.237 205 L C 0.703 177.327 176.870 -0.410 0.000 1.252 205 L CA -0.398 54.271 54.840 -0.285 0.000 1.064 205 L CB -0.591 41.291 42.059 -0.295 0.000 1.361 205 L HN 0.772 nan 8.230 nan 0.000 0.474 206 W N 0.401 121.701 121.300 0.001 0.000 2.658 206 W HA 0.021 4.681 4.660 0.001 0.000 0.263 206 W C 1.277 177.794 176.519 -0.003 0.000 1.274 206 W CA -0.169 57.175 57.345 -0.002 0.000 1.343 206 W CB 0.339 29.799 29.460 -0.000 0.000 1.106 206 W HN 0.263 nan 8.180 nan 0.000 0.615 207 Q N -0.431 119.456 119.800 0.144 0.000 2.528 207 Q HA 0.520 4.861 4.340 0.001 0.000 0.289 207 Q C -0.568 175.450 176.000 0.030 0.000 1.091 207 Q CA -1.216 54.639 55.803 0.085 0.000 0.797 207 Q CB 1.109 29.905 28.738 0.096 0.000 1.466 207 Q HN -0.090 nan 8.270 nan 0.000 0.436 208 R N 1.731 122.241 120.500 0.016 0.000 2.449 208 R HA 0.149 4.490 4.340 0.001 0.000 0.296 208 R C -1.903 174.399 176.300 0.002 0.000 1.047 208 R CA -1.144 54.955 56.100 -0.002 0.000 1.018 208 R CB -0.048 30.250 30.300 -0.003 0.000 0.962 208 R HN 0.437 nan 8.270 nan 0.000 0.428 209 P HA -0.003 nan 4.420 nan 0.000 0.259 209 P C -0.630 176.667 177.300 -0.005 0.000 1.635 209 P CA 0.165 63.263 63.100 -0.004 0.000 1.199 209 P CB 0.295 31.987 31.700 -0.014 0.000 1.850 210 V N 4.878 124.793 119.914 0.001 0.000 2.383 210 V HA 0.222 4.342 4.120 0.001 0.000 0.275 210 V C 0.733 176.827 176.094 0.001 0.000 1.036 210 V CA -0.484 61.815 62.300 -0.001 0.000 0.889 210 V CB 1.728 33.551 31.823 0.001 0.000 0.985 210 V HN 0.337 nan 8.190 nan 0.000 0.459 211 V N 2.104 122.016 119.914 -0.003 0.000 2.864 211 V HA 0.684 4.805 4.120 0.001 0.000 0.314 211 V C 0.038 176.131 176.094 -0.001 0.000 1.073 211 V CA -0.677 61.623 62.300 -0.000 0.000 0.956 211 V CB 1.793 33.614 31.823 -0.004 0.000 1.023 211 V HN 0.737 nan 8.190 nan 0.000 0.435 212 T N 4.225 118.781 114.554 0.003 0.000 2.794 212 T HA 0.611 4.962 4.350 0.001 0.000 0.296 212 T C -0.275 174.426 174.700 0.002 0.000 0.949 212 T CA -0.318 61.783 62.100 0.001 0.000 1.101 212 T CB -0.246 68.625 68.868 0.004 0.000 0.905 212 T HN 0.899 nan 8.240 nan 0.000 0.516 213 I N 1.608 122.176 120.570 -0.004 0.000 2.797 213 I HA 0.688 4.858 4.170 0.001 0.000 0.307 213 I C -0.511 175.602 176.117 -0.006 0.000 1.033 213 I CA -1.311 59.986 61.300 -0.004 0.000 1.071 213 I CB 2.108 40.102 38.000 -0.011 0.000 1.255 213 I HN 0.479 nan 8.210 nan 0.000 0.445 214 K N 5.227 125.625 120.400 -0.003 0.000 2.464 214 K HA 0.565 4.885 4.320 0.001 0.000 0.252 214 K C -1.633 174.960 176.600 -0.013 0.000 1.000 214 K CA -0.517 55.766 56.287 -0.007 0.000 0.951 214 K CB 1.373 33.873 32.500 -0.001 0.000 1.183 214 K HN 0.786 nan 8.250 nan 0.000 0.445 215 I N 3.219 123.774 120.570 -0.024 0.000 2.411 215 I HA 0.395 4.566 4.170 0.001 0.000 0.284 215 I C 0.344 176.435 176.117 -0.044 0.000 1.012 215 I CA 0.297 61.576 61.300 -0.036 0.000 1.119 215 I CB 1.182 39.152 38.000 -0.049 0.000 1.261 215 I HN 0.877 nan 8.210 nan 0.000 0.448 216 G N 4.491 113.268 108.800 -0.038 0.000 2.171 216 G HA2 -0.138 3.822 3.960 0.001 0.000 0.238 216 G HA3 -0.138 3.822 3.960 0.001 0.000 0.238 216 G C 0.971 175.856 174.900 -0.025 0.000 1.039 216 G CA 0.028 45.106 45.100 -0.038 0.000 0.759 216 G HN 1.836 nan 8.290 nan 0.000 0.501 217 G N -1.455 107.335 108.800 -0.017 0.000 2.189 217 G HA2 -0.127 3.833 3.960 0.001 0.000 0.267 217 G HA3 -0.127 3.833 3.960 0.001 0.000 0.267 217 G C 0.434 175.326 174.900 -0.012 0.000 0.975 217 G CA 1.740 46.833 45.100 -0.011 0.000 0.644 217 G HN 2.101 nan 8.290 nan 0.000 0.537 218 Q N -0.345 119.444 119.800 -0.017 0.000 2.309 218 Q HA 0.799 5.139 4.340 0.001 0.000 0.264 218 Q C -0.493 175.498 176.000 -0.016 0.000 1.008 218 Q CA -1.242 54.551 55.803 -0.017 0.000 0.853 218 Q CB 1.761 30.487 28.738 -0.020 0.000 1.314 218 Q HN 0.255 nan 8.270 nan 0.000 0.448 219 L N 2.846 124.061 121.223 -0.012 0.000 2.322 219 L HA 0.624 4.964 4.340 0.001 0.000 0.279 219 L C -0.102 176.760 176.870 -0.012 0.000 1.036 219 L CA -0.232 54.601 54.840 -0.010 0.000 0.807 219 L CB 1.197 43.253 42.059 -0.006 0.000 1.226 219 L HN 0.778 nan 8.230 nan 0.000 0.433 220 M N 0.252 119.844 119.600 -0.013 0.000 2.843 220 M HA 0.587 5.068 4.480 0.001 0.000 0.273 220 M C -1.333 174.960 176.300 -0.012 0.000 1.286 220 M CA -1.024 54.268 55.300 -0.014 0.000 0.807 220 M CB 1.789 34.377 32.600 -0.021 0.000 1.684 220 M HN 0.197 nan 8.290 nan 0.000 0.458 221 E N 1.031 121.224 120.200 -0.011 0.000 2.191 221 E HA 0.783 5.133 4.350 0.001 0.000 0.278 221 E C -1.127 175.466 176.600 -0.013 0.000 0.972 221 E CA -0.346 56.049 56.400 -0.009 0.000 0.804 221 E CB 1.949 31.646 29.700 -0.006 0.000 1.110 221 E HN 0.736 nan 8.360 nan 0.000 0.394 222 A N 2.466 125.279 122.820 -0.013 0.000 2.387 222 A HA 0.780 5.100 4.320 0.001 0.000 0.298 222 A C -1.157 176.418 177.584 -0.015 0.000 1.165 222 A CA -0.761 51.266 52.037 -0.016 0.000 0.814 222 A CB 1.083 20.072 19.000 -0.018 0.000 1.357 222 A HN 0.504 nan 8.150 nan 0.000 0.443 223 L N 0.825 122.038 121.223 -0.018 0.000 2.343 223 L HA 0.604 4.944 4.340 0.001 0.000 0.278 223 L C -1.069 175.788 176.870 -0.021 0.000 0.996 223 L CA -0.511 54.319 54.840 -0.018 0.000 0.831 223 L CB 0.888 42.936 42.059 -0.018 0.000 1.232 223 L HN 0.609 nan 8.230 nan 0.000 0.413 224 I N 4.740 125.297 120.570 -0.022 0.000 2.664 224 I HA 0.087 4.257 4.170 0.001 0.000 0.284 224 I C -0.388 175.713 176.117 -0.026 0.000 1.154 224 I CA 0.590 61.874 61.300 -0.026 0.000 1.402 224 I CB 0.185 38.169 38.000 -0.026 0.000 1.395 224 I HN 0.619 nan 8.210 nan 0.000 0.545 225 D N 5.248 125.632 120.400 -0.026 0.000 2.421 225 D HA 0.102 4.743 4.640 0.001 0.000 0.254 225 D C 0.904 177.190 176.300 -0.024 0.000 1.238 225 D CA -0.497 53.487 54.000 -0.026 0.000 0.919 225 D CB 1.386 42.170 40.800 -0.027 0.000 1.152 225 D HN 0.603 nan 8.370 nan 0.000 0.552 226 T N -0.151 114.390 114.554 -0.022 0.000 3.118 226 T HA 0.115 4.466 4.350 0.001 0.000 0.260 226 T C 1.588 176.279 174.700 -0.016 0.000 1.139 226 T CA 0.661 62.751 62.100 -0.017 0.000 1.085 226 T CB 0.182 69.043 68.868 -0.010 0.000 0.934 226 T HN 0.289 nan 8.240 nan 0.000 0.518 227 G N 0.648 109.435 108.800 -0.021 0.000 2.838 227 G HA2 0.491 4.451 3.960 0.001 0.000 0.210 227 G HA3 0.491 4.451 3.960 0.001 0.000 0.210 227 G C 0.556 175.441 174.900 -0.025 0.000 1.153 227 G CA 0.040 45.126 45.100 -0.023 0.000 0.778 227 G HN 0.784 nan 8.290 nan 0.000 0.539 228 A N 0.601 123.407 122.820 -0.024 0.000 2.289 228 A HA 0.484 4.805 4.320 0.001 0.000 0.298 228 A C 0.784 178.358 177.584 -0.017 0.000 1.208 228 A CA -0.399 51.623 52.037 -0.025 0.000 0.845 228 A CB 0.631 19.615 19.000 -0.026 0.000 1.125 228 A HN 0.068 nan 8.150 nan 0.000 0.517 229 D N 1.529 121.920 120.400 -0.015 0.000 2.178 229 D HA -0.029 4.611 4.640 0.001 0.000 0.202 229 D C -0.086 176.212 176.300 -0.003 0.000 0.974 229 D CA 1.581 55.577 54.000 -0.007 0.000 0.841 229 D CB 0.247 41.046 40.800 -0.002 0.000 0.953 229 D HN 0.739 nan 8.370 nan 0.000 0.478 230 D N -1.761 118.637 120.400 -0.004 0.000 2.533 230 D HA 0.303 4.943 4.640 0.001 0.000 0.247 230 D C -0.798 175.500 176.300 -0.004 0.000 1.056 230 D CA -0.505 53.496 54.000 0.001 0.000 1.054 230 D CB 1.736 42.541 40.800 0.009 0.000 1.400 230 D HN -0.344 nan 8.370 nan 0.000 0.533 231 T N 0.479 115.033 114.554 0.000 0.000 2.799 231 T HA 0.537 4.888 4.350 0.001 0.000 0.286 231 T C -0.732 173.966 174.700 -0.004 0.000 0.973 231 T CA -0.478 61.619 62.100 -0.005 0.000 1.035 231 T CB 0.825 69.690 68.868 -0.004 0.000 0.932 231 T HN 0.049 nan 8.240 nan 0.000 0.469 232 V N 5.577 125.483 119.914 -0.012 0.000 2.447 232 V HA 0.437 4.558 4.120 0.001 0.000 0.292 232 V C -0.262 175.818 176.094 -0.023 0.000 1.021 232 V CA -0.798 61.493 62.300 -0.015 0.000 0.850 232 V CB 1.095 32.907 31.823 -0.019 0.000 1.005 232 V HN 0.729 nan 8.190 nan 0.000 0.426 233 L N 2.527 123.734 121.223 -0.027 0.000 2.365 233 L HA 0.609 4.949 4.340 0.001 0.000 0.267 233 L C 0.579 177.425 176.870 -0.040 0.000 1.033 233 L CA -0.885 53.933 54.840 -0.036 0.000 0.802 233 L CB 1.227 43.258 42.059 -0.046 0.000 1.267 233 L HN 0.521 nan 8.230 nan 0.000 0.457 234 E N 0.868 121.044 120.200 -0.040 0.000 2.398 234 E HA 0.022 4.372 4.350 0.001 0.000 0.263 234 E C -0.516 176.055 176.600 -0.049 0.000 1.046 234 E CA -0.398 55.978 56.400 -0.039 0.000 0.908 234 E CB 0.527 30.208 29.700 -0.032 0.000 0.963 234 E HN 0.317 nan 8.360 nan 0.000 0.431 235 E N 2.498 122.669 120.200 -0.049 0.000 2.608 235 E HA -0.051 4.299 4.350 0.001 0.000 0.259 235 E C 0.078 176.647 176.600 -0.052 0.000 0.951 235 E CA 1.010 57.376 56.400 -0.057 0.000 0.945 235 E CB 0.253 29.922 29.700 -0.052 0.000 0.916 235 E HN 0.444 nan 8.360 nan 0.000 0.477 236 M N 0.341 119.905 119.600 -0.061 0.000 3.118 236 M HA 0.341 4.821 4.480 0.001 0.000 0.276 236 M C -1.680 174.584 176.300 -0.060 0.000 1.099 236 M CA -0.920 54.347 55.300 -0.055 0.000 0.802 236 M CB 1.216 33.774 32.600 -0.071 0.000 1.618 236 M HN -0.070 nan 8.290 nan 0.000 0.535 237 D N 1.493 121.867 120.400 -0.043 0.000 2.233 237 D HA 0.717 5.357 4.640 0.001 0.000 0.240 237 D C -1.190 175.021 176.300 -0.147 0.000 1.074 237 D CA -0.165 53.828 54.000 -0.012 0.000 0.838 237 D CB 1.631 42.476 40.800 0.075 0.000 1.124 237 D HN 0.430 nan 8.370 nan 0.000 0.475 238 L N 3.526 124.519 121.223 -0.384 0.000 2.334 238 L HA 0.449 4.790 4.340 0.001 0.000 0.270 238 L C -1.880 174.892 176.870 -0.163 0.000 1.018 238 L CA -2.116 52.452 54.840 -0.454 0.000 0.811 238 L CB 1.509 43.001 42.059 -0.946 0.000 1.271 238 L HN 0.244 nan 8.230 nan 0.000 0.443 239 P HA 0.132 nan 4.420 nan 0.000 0.237 239 P C -0.251 177.126 177.300 0.128 0.000 1.701 239 P CA 0.159 63.286 63.100 0.045 0.000 0.955 239 P CB -0.077 31.632 31.700 0.015 0.000 1.937 240 G N -0.157 108.806 108.800 0.272 0.000 2.488 240 G HA2 0.374 4.335 3.960 0.001 0.000 0.301 240 G HA3 0.374 4.335 3.960 0.001 0.000 0.301 240 G C -1.324 173.794 174.900 0.363 0.000 1.339 240 G CA -0.867 44.415 45.100 0.304 0.000 0.803 240 G HN -0.014 nan 8.290 nan 0.000 0.482 241 R N -0.316 120.296 120.500 0.188 0.000 2.596 241 R HA 0.569 4.909 4.340 0.001 0.000 0.267 241 R C -0.493 175.779 176.300 -0.047 0.000 1.026 241 R CA -0.602 55.515 56.100 0.028 0.000 1.087 241 R CB 1.734 32.001 30.300 -0.055 0.000 1.132 241 R HN 0.747 nan 8.270 nan 0.000 0.531 242 W N 0.234 121.321 121.300 -0.354 0.000 2.992 242 W HA 0.586 5.247 4.660 0.002 0.000 0.342 242 W C -1.245 175.131 176.519 -0.237 0.000 1.176 242 W CA -1.010 56.057 57.345 -0.463 0.000 1.118 242 W CB 0.806 29.712 29.460 -0.922 0.000 1.457 242 W HN 0.365 nan 8.180 nan 0.000 0.573 243 K N 1.200 121.720 120.400 0.200 0.000 2.395 243 K HA 0.569 4.890 4.320 0.001 0.000 0.245 243 K C -2.626 174.173 176.600 0.332 0.000 1.017 243 K CA -1.753 54.601 56.287 0.112 0.000 0.852 243 K CB 2.426 34.964 32.500 0.063 0.000 1.311 243 K HN 0.077 nan 8.250 nan 0.000 0.452 244 P HA 0.263 nan 4.420 nan 0.000 0.284 244 P C -1.451 175.928 177.300 0.132 0.000 1.258 244 P CA -0.459 62.795 63.100 0.257 0.000 0.824 244 P CB 1.357 33.177 31.700 0.199 0.000 1.038 245 K N 1.660 122.121 120.400 0.102 0.000 2.546 245 K HA 0.550 4.870 4.320 0.001 0.000 0.264 245 K C -1.725 174.920 176.600 0.074 0.000 0.937 245 K CA -0.848 55.484 56.287 0.075 0.000 0.833 245 K CB 1.688 34.228 32.500 0.066 0.000 1.378 245 K HN 0.240 nan 8.250 nan 0.000 0.432 246 I N 4.628 125.250 120.570 0.087 0.000 2.410 246 I HA 0.362 4.533 4.170 0.001 0.000 0.286 246 I C -1.033 175.205 176.117 0.201 0.000 1.009 246 I CA -0.559 60.820 61.300 0.133 0.000 1.111 246 I CB 1.458 39.514 38.000 0.092 0.000 1.262 246 I HN 0.450 nan 8.210 nan 0.000 0.443 247 I N 3.909 124.602 120.570 0.205 0.000 2.689 247 I HA 0.945 5.116 4.170 0.001 0.000 0.299 247 I C 0.182 176.298 176.117 -0.002 0.000 1.059 247 I CA -0.602 60.781 61.300 0.138 0.000 1.055 247 I CB 1.894 39.918 38.000 0.040 0.000 1.243 247 I HN 0.506 nan 8.210 nan 0.000 0.425 248 G N 2.022 110.620 108.800 -0.337 0.000 2.379 248 G HA2 0.730 4.691 3.960 0.001 0.000 0.327 248 G HA3 0.730 4.691 3.960 0.001 0.000 0.327 248 G C -0.486 174.113 174.900 -0.502 0.000 1.145 248 G CA -0.524 43.977 45.100 -0.998 0.000 0.905 248 G HN 1.032 nan 8.290 nan 0.000 0.466 249 G N 0.055 108.610 108.800 -0.408 0.000 3.175 249 G HA2 0.543 4.503 3.960 0.001 0.000 0.255 249 G HA3 0.543 4.503 3.960 0.001 0.000 0.255 249 G C -0.563 174.216 174.900 -0.201 0.000 1.352 249 G CA -1.002 43.962 45.100 -0.227 0.000 1.037 249 G HN 0.685 nan 8.290 nan 0.000 0.556 250 I N 0.834 121.330 120.570 -0.124 0.000 2.533 250 I HA 0.346 4.517 4.170 0.001 0.000 0.284 250 I C 1.427 177.497 176.117 -0.078 0.000 1.109 250 I CA 1.787 63.031 61.300 -0.092 0.000 1.412 250 I CB 0.974 38.936 38.000 -0.063 0.000 1.396 250 I HN 0.990 nan 8.210 nan 0.000 0.543 251 G N 3.987 112.749 108.800 -0.063 0.000 2.258 251 G HA2 -0.117 3.844 3.960 0.001 0.000 0.233 251 G HA3 -0.117 3.844 3.960 0.001 0.000 0.233 251 G C 0.308 175.196 174.900 -0.020 0.000 1.006 251 G CA -0.192 44.887 45.100 -0.034 0.000 0.620 251 G HN 1.362 nan 8.290 nan 0.000 0.511 252 G N -1.506 107.259 108.800 -0.060 0.000 2.324 252 G HA2 0.549 4.509 3.960 0.001 0.000 0.293 252 G HA3 0.549 4.509 3.960 0.001 0.000 0.293 252 G C -1.235 173.609 174.900 -0.094 0.000 1.297 252 G CA -0.406 44.699 45.100 0.008 0.000 0.853 252 G HN 0.733 nan 8.290 nan 0.000 0.535 253 F N -0.523 119.426 119.950 -0.002 0.000 2.425 253 F HA 0.731 5.258 4.527 0.001 0.000 0.331 253 F C 0.658 176.457 175.800 -0.002 0.000 1.085 253 F CA -0.595 57.404 58.000 -0.001 0.000 1.028 253 F CB 2.304 41.304 39.000 0.001 0.000 1.177 253 F HN 0.300 nan 8.300 nan 0.000 0.487 254 V N 2.731 122.745 119.914 0.167 0.000 2.960 254 V HA 0.418 4.539 4.120 0.001 0.000 0.315 254 V C -0.656 175.496 176.094 0.097 0.000 1.087 254 V CA -1.037 61.319 62.300 0.093 0.000 0.982 254 V CB 2.250 34.089 31.823 0.026 0.000 1.039 254 V HN 0.496 nan 8.190 nan 0.000 0.437 255 K N 3.127 123.561 120.400 0.057 0.000 2.265 255 K HA 0.636 4.956 4.320 0.001 0.000 0.267 255 K C -1.097 175.506 176.600 0.004 0.000 0.994 255 K CA -0.174 56.139 56.287 0.044 0.000 0.860 255 K CB 1.341 33.867 32.500 0.044 0.000 1.099 255 K HN 0.610 nan 8.250 nan 0.000 0.448 256 V N 1.156 121.068 119.914 -0.003 0.000 3.074 256 V HA 0.651 4.772 4.120 0.001 0.000 0.314 256 V C -0.088 175.942 176.094 -0.108 0.000 1.117 256 V CA -1.292 60.969 62.300 -0.065 0.000 1.014 256 V CB 1.633 33.433 31.823 -0.038 0.000 1.057 256 V HN 0.689 nan 8.190 nan 0.000 0.438 257 R N 0.771 121.109 120.500 -0.270 0.000 2.577 257 R HA 0.537 4.877 4.340 0.001 0.000 0.269 257 R C -0.508 175.729 176.300 -0.105 0.000 1.084 257 R CA -0.522 55.321 56.100 -0.428 0.000 1.163 257 R CB 0.667 30.390 30.300 -0.961 0.000 1.100 257 R HN 0.887 nan 8.270 nan 0.000 0.547 258 Q N 1.872 121.665 119.800 -0.012 0.000 2.891 258 Q HA 0.188 4.529 4.340 0.001 0.000 0.242 258 Q C -1.709 174.338 176.000 0.078 0.000 0.959 258 Q CA -0.344 55.499 55.803 0.067 0.000 0.707 258 Q CB 0.720 29.508 28.738 0.084 0.000 1.283 258 Q HN 0.531 nan 8.270 nan 0.000 0.480 259 Y N 1.577 121.931 120.300 0.090 0.000 2.436 259 Y HA 0.199 4.749 4.550 -0.000 0.000 0.343 259 Y C 0.259 176.200 175.900 0.068 0.000 1.008 259 Y CA -0.173 57.989 58.100 0.103 0.000 1.241 259 Y CB 0.733 39.235 38.460 0.070 0.000 1.153 259 Y HN 0.456 nan 8.280 nan 0.000 0.521 260 D N 3.512 124.028 120.400 0.192 0.000 2.255 260 D HA 0.104 4.745 4.640 0.001 0.000 0.249 260 D C -0.100 176.264 176.300 0.107 0.000 1.078 260 D CA -0.043 54.030 54.000 0.122 0.000 0.896 260 D CB 0.964 41.814 40.800 0.082 0.000 1.194 260 D HN 0.429 nan 8.370 nan 0.000 0.429 261 Q N 0.595 120.442 119.800 0.077 0.000 2.439 261 Q HA -0.176 4.164 4.340 0.001 0.000 0.325 261 Q C -0.462 175.573 176.000 0.058 0.000 1.372 261 Q CA 0.629 56.467 55.803 0.059 0.000 0.909 261 Q CB -1.283 27.483 28.738 0.048 0.000 1.167 261 Q HN 0.447 nan 8.270 nan 0.000 0.418 262 I N 2.147 122.752 120.570 0.058 0.000 2.395 262 I HA 0.206 4.376 4.170 0.001 0.000 0.289 262 I C -1.578 174.552 176.117 0.022 0.000 1.023 262 I CA -2.143 59.181 61.300 0.040 0.000 1.350 262 I CB 0.967 38.982 38.000 0.025 0.000 1.409 262 I HN -0.022 nan 8.210 nan 0.000 0.507 263 P HA 0.312 nan 4.420 nan 0.000 0.284 263 P C -0.614 176.689 177.300 0.005 0.000 1.343 263 P CA -0.177 62.931 63.100 0.013 0.000 0.826 263 P CB 1.288 32.997 31.700 0.014 0.000 0.956 264 I N 2.212 122.786 120.570 0.007 0.000 2.406 264 I HA 0.304 4.474 4.170 0.001 0.000 0.290 264 I C -0.079 176.046 176.117 0.012 0.000 0.999 264 I CA -0.859 60.442 61.300 0.002 0.000 1.124 264 I CB 1.766 39.763 38.000 -0.005 0.000 1.289 264 I HN 0.081 nan 8.210 nan 0.000 0.441 265 E N 8.616 128.824 120.200 0.013 0.000 1.936 265 E HA 0.259 4.609 4.350 0.001 0.000 0.267 265 E C -0.494 176.125 176.600 0.032 0.000 1.076 265 E CA -0.374 56.043 56.400 0.028 0.000 0.870 265 E CB 0.413 30.126 29.700 0.021 0.000 1.093 265 E HN 0.569 nan 8.360 nan 0.000 0.411 266 I N 3.304 123.899 120.570 0.041 0.000 2.293 266 I HA -0.020 4.151 4.170 0.001 0.000 0.299 266 I C 0.728 176.887 176.117 0.069 0.000 1.153 266 I CA -0.270 61.045 61.300 0.026 0.000 1.302 266 I CB 0.044 38.031 38.000 -0.021 0.000 1.460 266 I HN 0.524 nan 8.210 nan 0.000 0.552 267 C N 5.974 125.312 119.300 0.063 0.000 3.442 267 C HA -0.185 4.276 4.460 0.001 0.000 0.288 267 C C 1.621 176.704 174.990 0.155 0.000 1.238 267 C CA 0.556 59.626 59.018 0.087 0.000 2.320 267 C CB -2.176 25.608 27.740 0.072 0.000 1.459 267 C HN 1.251 nan 8.230 nan 0.000 0.544 268 G N 1.340 110.198 108.800 0.096 0.000 2.363 268 G HA2 -0.235 3.726 3.960 0.001 0.000 0.238 268 G HA3 -0.235 3.726 3.960 0.001 0.000 0.238 268 G C -0.017 174.893 174.900 0.017 0.000 1.062 268 G CA 0.562 45.688 45.100 0.043 0.000 0.629 268 G HN 1.138 nan 8.290 nan 0.000 0.514 269 H N 1.773 120.842 119.070 -0.001 0.000 2.604 269 H HA 0.401 4.957 4.556 0.001 0.000 0.306 269 H C 0.052 175.379 175.328 -0.001 0.000 1.075 269 H CA -0.192 55.856 56.048 -0.001 0.000 1.357 269 H CB 0.842 30.604 29.762 -0.001 0.000 1.426 269 H HN 0.247 nan 8.280 nan 0.000 0.470 270 K N 3.080 123.541 120.400 0.101 0.000 2.172 270 K HA 0.374 4.694 4.320 0.001 0.000 0.276 270 K C -0.055 176.582 176.600 0.062 0.000 1.013 270 K CA -0.518 55.807 56.287 0.063 0.000 0.913 270 K CB 1.705 34.224 32.500 0.032 0.000 1.055 270 K HN 0.369 nan 8.250 nan 0.000 0.461 271 V N -0.177 119.764 119.914 0.045 0.000 3.167 271 V HA 0.661 4.782 4.120 0.001 0.000 0.310 271 V C -0.629 175.479 176.094 0.024 0.000 1.207 271 V CA -1.156 61.165 62.300 0.034 0.000 1.059 271 V CB 1.692 33.532 31.823 0.027 0.000 1.079 271 V HN 0.640 nan 8.190 nan 0.000 0.446 272 I N 0.192 120.775 120.570 0.022 0.000 2.647 272 I HA 0.919 5.089 4.170 0.001 0.000 0.295 272 I C 0.287 176.418 176.117 0.022 0.000 1.078 272 I CA -0.146 61.167 61.300 0.022 0.000 1.048 272 I CB 2.214 40.228 38.000 0.024 0.000 1.239 272 I HN 1.225 nan 8.210 nan 0.000 0.421 273 G N 2.209 111.025 108.800 0.026 0.000 2.322 273 G HA2 0.300 4.261 3.960 0.001 0.000 0.295 273 G HA3 0.300 4.261 3.960 0.001 0.000 0.295 273 G C -1.467 173.457 174.900 0.040 0.000 1.369 273 G CA -0.628 44.489 45.100 0.029 0.000 0.821 273 G HN 0.368 nan 8.290 nan 0.000 0.536 274 T N 0.776 115.356 114.554 0.043 0.000 2.761 274 T HA 0.497 4.848 4.350 0.001 0.000 0.296 274 T C 0.504 175.237 174.700 0.054 0.000 0.934 274 T CA 0.082 62.218 62.100 0.060 0.000 1.091 274 T CB 0.840 69.742 68.868 0.056 0.000 0.896 274 T HN 1.491 nan 8.240 nan 0.000 0.515 275 V N 3.018 122.976 119.914 0.074 0.000 2.495 275 V HA 0.673 4.794 4.120 0.001 0.000 0.298 275 V C -0.482 175.667 176.094 0.092 0.000 1.031 275 V CA -1.156 61.177 62.300 0.055 0.000 0.871 275 V CB 1.135 32.969 31.823 0.019 0.000 0.988 275 V HN 0.733 nan 8.190 nan 0.000 0.432 276 L N 4.594 125.849 121.223 0.055 0.000 2.325 276 L HA 0.713 5.053 4.340 0.001 0.000 0.279 276 L C -0.504 176.383 176.870 0.028 0.000 1.054 276 L CA -0.811 54.059 54.840 0.050 0.000 0.804 276 L CB 1.812 43.885 42.059 0.023 0.000 1.200 276 L HN 0.505 nan 8.230 nan 0.000 0.436 277 V N 1.806 121.729 119.914 0.015 0.000 2.444 277 V HA 0.846 4.966 4.120 0.001 0.000 0.294 277 V C 0.313 176.356 176.094 -0.085 0.000 1.022 277 V CA -0.212 62.071 62.300 -0.029 0.000 0.850 277 V CB 1.414 33.236 31.823 -0.001 0.000 0.992 277 V HN 1.002 nan 8.190 nan 0.000 0.426 278 G N 4.835 113.595 108.800 -0.067 0.000 2.682 278 G HA2 0.564 4.525 3.960 0.001 0.000 0.303 278 G HA3 0.564 4.525 3.960 0.001 0.000 0.303 278 G C -2.889 171.983 174.900 -0.048 0.000 1.341 278 G CA -0.711 44.349 45.100 -0.067 0.000 0.784 278 G HN 0.377 nan 8.290 nan 0.000 0.497 279 P HA 0.134 nan 4.420 nan 0.000 0.246 279 P C 0.238 177.525 177.300 -0.022 0.000 1.686 279 P CA 0.361 63.446 63.100 -0.026 0.000 0.867 279 P CB -0.222 31.468 31.700 -0.017 0.000 1.733 280 T N 1.871 116.409 114.554 -0.026 0.000 2.909 280 T HA 0.282 4.632 4.350 0.001 0.000 0.289 280 T C -1.232 173.455 174.700 -0.023 0.000 1.005 280 T CA -1.983 60.102 62.100 -0.025 0.000 1.084 280 T CB 0.929 69.780 68.868 -0.027 0.000 0.975 280 T HN 0.047 nan 8.240 nan 0.000 0.509 281 P HA 0.164 nan 4.420 nan 0.000 0.235 281 P C -0.078 177.211 177.300 -0.018 0.000 1.177 281 P CA 0.215 63.304 63.100 -0.018 0.000 0.785 281 P CB 0.310 32.001 31.700 -0.016 0.000 0.885 282 T N 0.667 115.209 114.554 -0.021 0.000 2.912 282 T HA 0.275 4.626 4.350 0.001 0.000 0.299 282 T C -0.387 174.300 174.700 -0.023 0.000 1.052 282 T CA -0.675 61.413 62.100 -0.020 0.000 0.996 282 T CB 1.222 70.078 68.868 -0.019 0.000 1.070 282 T HN -0.141 nan 8.240 nan 0.000 0.465 283 N N 2.082 120.768 118.700 -0.022 0.000 2.497 283 N HA 0.365 5.105 4.740 0.001 0.000 0.268 283 N C -0.686 174.810 175.510 -0.023 0.000 1.171 283 N CA -0.010 53.026 53.050 -0.024 0.000 0.948 283 N CB 0.628 39.100 38.487 -0.024 0.000 1.069 283 N HN 0.532 nan 8.380 nan 0.000 0.460 284 I N 2.461 123.016 120.570 -0.024 0.000 2.465 284 I HA 0.356 4.527 4.170 0.001 0.000 0.291 284 I C 0.006 176.110 176.117 -0.022 0.000 1.014 284 I CA -0.609 60.677 61.300 -0.023 0.000 1.093 284 I CB 1.721 39.706 38.000 -0.025 0.000 1.267 284 I HN 0.234 nan 8.210 nan 0.000 0.431 285 I N 5.771 126.328 120.570 -0.023 0.000 2.307 285 I HA 0.317 4.487 4.170 0.001 0.000 0.287 285 I C 0.901 177.005 176.117 -0.023 0.000 1.054 285 I CA -0.208 61.078 61.300 -0.023 0.000 1.218 285 I CB 0.936 38.920 38.000 -0.027 0.000 1.398 285 I HN 0.640 nan 8.210 nan 0.000 0.475 286 G N 4.886 113.675 108.800 -0.019 0.000 2.588 286 G HA2 0.191 4.151 3.960 0.001 0.000 0.278 286 G HA3 0.191 4.151 3.960 0.001 0.000 0.278 286 G C 0.798 175.688 174.900 -0.018 0.000 1.307 286 G CA -0.718 44.371 45.100 -0.018 0.000 1.016 286 G HN 0.815 nan 8.290 nan 0.000 0.503 287 R N -0.379 120.112 120.500 -0.015 0.000 2.386 287 R HA 0.019 4.359 4.340 0.001 0.000 0.216 287 R C 0.917 177.211 176.300 -0.011 0.000 1.119 287 R CA 0.755 56.846 56.100 -0.015 0.000 1.158 287 R CB -0.342 29.950 30.300 -0.013 0.000 1.057 287 R HN 0.511 nan 8.270 nan 0.000 0.489 288 N N 0.809 119.504 118.700 -0.008 0.000 2.432 288 N HA -0.056 4.684 4.740 0.001 0.000 0.174 288 N C 1.405 176.912 175.510 -0.006 0.000 1.037 288 N CA 0.455 53.503 53.050 -0.003 0.000 0.892 288 N CB -0.120 38.369 38.487 0.004 0.000 1.049 288 N HN 0.329 nan 8.380 nan 0.000 0.442 289 L N 0.236 121.452 121.223 -0.012 0.000 2.513 289 L HA 0.285 4.625 4.340 0.001 0.000 0.222 289 L C 2.190 179.039 176.870 -0.036 0.000 1.096 289 L CA 0.061 54.890 54.840 -0.018 0.000 0.857 289 L CB -0.040 42.008 42.059 -0.018 0.000 1.026 289 L HN -0.011 nan 8.230 nan 0.000 0.469 290 L N -0.101 121.099 121.223 -0.037 0.000 2.072 290 L HA -0.119 4.222 4.340 0.001 0.000 0.205 290 L C 2.794 179.634 176.870 -0.050 0.000 1.079 290 L CA 1.763 56.571 54.840 -0.053 0.000 0.752 290 L CB -0.858 41.175 42.059 -0.043 0.000 0.906 290 L HN 0.400 nan 8.230 nan 0.000 0.436 291 T N -3.616 110.919 114.554 -0.031 0.000 2.929 291 T HA -0.165 4.185 4.350 0.001 0.000 0.271 291 T C 1.781 176.469 174.700 -0.020 0.000 1.085 291 T CA 0.734 62.820 62.100 -0.023 0.000 1.125 291 T CB -0.097 68.763 68.868 -0.012 0.000 0.874 291 T HN 0.241 nan 8.240 nan 0.000 0.494 292 Q N 1.187 120.974 119.800 -0.022 0.000 2.137 292 Q HA 0.178 4.518 4.340 0.001 0.000 0.198 292 Q C 2.380 178.371 176.000 -0.016 0.000 0.960 292 Q CA 1.060 56.857 55.803 -0.009 0.000 0.847 292 Q CB -0.258 28.479 28.738 -0.002 0.000 0.915 292 Q HN 0.891 nan 8.270 nan 0.000 0.448 293 I N -3.088 117.432 120.570 -0.082 0.000 3.749 293 I HA 0.339 4.510 4.170 0.001 0.000 0.314 293 I C 0.691 176.712 176.117 -0.160 0.000 1.267 293 I CA 0.506 61.679 61.300 -0.211 0.000 1.169 293 I CB -0.400 37.324 38.000 -0.461 0.000 1.009 293 I HN 0.112 nan 8.210 nan 0.000 0.444 294 G N 1.390 110.157 108.800 -0.054 0.000 2.272 294 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 294 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 294 G C 0.060 174.937 174.900 -0.038 0.000 1.067 294 G CA 0.095 45.183 45.100 -0.019 0.000 0.902 294 G HN 0.581 nan 8.290 nan 0.000 0.500 295 C N 1.541 120.806 119.300 -0.058 0.000 2.369 295 C HA 0.876 5.336 4.460 0.001 0.000 0.358 295 C C 1.096 176.064 174.990 -0.036 0.000 1.274 295 C CA 0.640 59.627 59.018 -0.052 0.000 1.935 295 C CB -0.067 27.636 27.740 -0.062 0.000 2.431 295 C HN 0.990 nan 8.230 nan 0.000 0.545 296 T N 3.957 118.491 114.554 -0.032 0.000 2.887 296 T HA 0.658 5.009 4.350 0.001 0.000 0.292 296 T C -0.969 173.712 174.700 -0.033 0.000 1.087 296 T CA -0.788 61.291 62.100 -0.035 0.000 1.009 296 T CB 1.115 69.957 68.868 -0.044 0.000 1.203 296 T HN 0.529 nan 8.240 nan 0.000 0.518 297 L N 1.818 123.015 121.223 -0.043 0.000 2.305 297 L HA 0.519 4.860 4.340 0.001 0.000 0.284 297 L C -0.068 176.730 176.870 -0.120 0.000 1.013 297 L CA -0.728 54.096 54.840 -0.026 0.000 0.819 297 L CB 1.167 43.244 42.059 0.029 0.000 1.227 297 L HN 0.679 nan 8.230 nan 0.000 0.417 298 N N 3.821 122.468 118.700 -0.088 0.000 2.269 298 N HA 0.763 5.504 4.740 0.001 0.000 0.304 298 N C -1.264 174.208 175.510 -0.062 0.000 1.072 298 N CA -0.420 52.519 53.050 -0.186 0.000 0.802 298 N CB 2.743 41.180 38.487 -0.084 0.000 1.348 298 N HN 0.350 nan 8.380 nan 0.000 0.484 299 F N 0.000 119.943 119.950 -0.011 0.000 2.286 299 F HA 0.000 4.527 4.527 0.001 0.000 0.279 299 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 299 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574