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 2bbb_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.311 177.300 0.019 0.000 1.155 201 P CA 0.000 63.121 63.100 0.034 0.000 0.800 201 P CB 0.000 31.725 31.700 0.042 0.000 0.726 202 Q N 0.759 120.574 119.800 0.025 0.000 2.333 202 Q HA 0.644 4.961 4.340 -0.038 0.000 0.265 202 Q C -1.030 174.989 176.000 0.031 0.000 0.989 202 Q CA -0.666 55.152 55.803 0.025 0.000 0.842 202 Q CB 1.065 29.822 28.738 0.032 0.000 1.262 202 Q HN 0.376 nan 8.270 nan 0.000 0.451 203 I N 4.006 124.589 120.570 0.022 0.000 2.362 203 I HA 0.259 4.406 4.170 -0.038 0.000 0.289 203 I C 0.537 176.668 176.117 0.022 0.000 0.994 203 I CA -0.662 60.653 61.300 0.025 0.000 1.158 203 I CB 1.703 39.708 38.000 0.009 0.000 1.315 203 I HN 0.675 nan 8.210 nan 0.000 0.451 204 T N 3.699 118.286 114.554 0.054 0.000 2.816 204 T HA 0.473 4.800 4.350 -0.038 0.000 0.282 204 T C 0.408 175.081 174.700 -0.046 0.000 0.993 204 T CA -0.593 61.528 62.100 0.035 0.000 0.994 204 T CB 1.287 70.285 68.868 0.217 0.000 1.025 204 T HN 0.477 nan 8.240 nan 0.000 0.529 205 L N -0.153 120.922 121.223 -0.246 0.000 3.110 205 L HA 0.338 4.655 4.340 -0.038 0.000 0.266 205 L C 0.786 177.476 176.870 -0.301 0.000 1.257 205 L CA -0.576 54.112 54.840 -0.252 0.000 1.038 205 L CB -0.230 41.667 42.059 -0.271 0.000 1.395 205 L HN 0.761 nan 8.230 nan 0.000 0.566 206 W N 1.072 122.368 121.300 -0.006 0.000 2.595 206 W HA -0.028 4.606 4.660 -0.042 0.000 0.257 206 W C 1.285 177.800 176.519 -0.008 0.000 1.267 206 W CA 0.041 57.381 57.345 -0.008 0.000 1.300 206 W CB 0.113 29.570 29.460 -0.005 0.000 1.120 206 W HN 0.296 nan 8.180 nan 0.000 0.618 207 Q N -0.734 119.157 119.800 0.152 0.000 2.528 207 Q HA 0.509 4.825 4.340 -0.038 0.000 0.289 207 Q C -0.416 175.605 176.000 0.034 0.000 1.091 207 Q CA -1.221 54.635 55.803 0.089 0.000 0.797 207 Q CB 1.075 29.868 28.738 0.091 0.000 1.466 207 Q HN -0.087 nan 8.270 nan 0.000 0.436 208 R N 1.381 121.893 120.500 0.020 0.000 2.570 208 R HA 0.119 4.436 4.340 -0.038 0.000 0.277 208 R C -1.873 174.430 176.300 0.004 0.000 1.039 208 R CA -1.060 55.042 56.100 0.002 0.000 1.065 208 R CB 0.053 30.353 30.300 0.001 0.000 0.964 208 R HN 0.460 nan 8.270 nan 0.000 0.428 209 P HA 0.049 nan 4.420 nan 0.000 0.237 209 P C -0.689 176.610 177.300 -0.002 0.000 1.788 209 P CA 0.208 63.306 63.100 -0.004 0.000 1.061 209 P CB 0.049 31.740 31.700 -0.015 0.000 1.967 210 L N 2.658 123.884 121.223 0.004 0.000 2.305 210 L HA 0.430 4.747 4.340 -0.038 0.000 0.281 210 L C 0.977 177.852 176.870 0.007 0.000 1.085 210 L CA -0.637 54.205 54.840 0.004 0.000 0.813 210 L CB 1.341 43.403 42.059 0.006 0.000 1.157 210 L HN 0.109 nan 8.230 nan 0.000 0.436 211 V N -0.634 119.283 119.914 0.006 0.000 3.160 211 V HA 0.732 4.829 4.120 -0.038 0.000 0.310 211 V C -0.135 175.965 176.094 0.010 0.000 1.181 211 V CA -0.739 61.567 62.300 0.010 0.000 1.047 211 V CB 1.989 33.819 31.823 0.011 0.000 1.068 211 V HN 0.748 nan 8.190 nan 0.000 0.441 212 T N 1.033 115.596 114.554 0.014 0.000 2.799 212 T HA 0.770 5.097 4.350 -0.038 0.000 0.286 212 T C -0.174 174.534 174.700 0.014 0.000 0.973 212 T CA -0.340 61.766 62.100 0.011 0.000 1.035 212 T CB 0.845 69.720 68.868 0.012 0.000 0.932 212 T HN 1.313 nan 8.240 nan 0.000 0.469 213 I N -0.612 119.963 120.570 0.008 0.000 2.910 213 I HA 0.773 4.919 4.170 -0.038 0.000 0.310 213 I C -0.617 175.502 176.117 0.004 0.000 1.043 213 I CA -1.440 59.865 61.300 0.010 0.000 1.053 213 I CB 2.256 40.259 38.000 0.005 0.000 1.242 213 I HN 0.637 nan 8.210 nan 0.000 0.452 214 K N 4.587 124.990 120.400 0.004 0.000 2.463 214 K HA 0.692 4.989 4.320 -0.038 0.000 0.255 214 K C -1.942 174.655 176.600 -0.006 0.000 0.942 214 K CA -0.662 55.624 56.287 -0.002 0.000 0.814 214 K CB 2.292 34.792 32.500 0.001 0.000 1.122 214 K HN 0.851 nan 8.250 nan 0.000 0.425 215 I N 2.575 123.136 120.570 -0.015 0.000 2.680 215 I HA 0.343 4.490 4.170 -0.038 0.000 0.291 215 I C 0.308 176.406 176.117 -0.032 0.000 1.244 215 I CA 0.121 61.406 61.300 -0.024 0.000 1.042 215 I CB 1.887 39.868 38.000 -0.031 0.000 1.277 215 I HN 0.893 nan 8.210 nan 0.000 0.423 216 G N 4.430 113.210 108.800 -0.033 0.000 2.203 216 G HA2 -0.148 3.788 3.960 -0.038 0.000 0.263 216 G HA3 -0.148 3.788 3.960 -0.038 0.000 0.263 216 G C 1.060 175.945 174.900 -0.025 0.000 1.012 216 G CA 0.537 45.615 45.100 -0.036 0.000 0.749 216 G HN 2.130 nan 8.290 nan 0.000 0.512 217 G N -1.597 107.192 108.800 -0.018 0.000 2.159 217 G HA2 -0.097 3.840 3.960 -0.038 0.000 0.256 217 G HA3 -0.097 3.840 3.960 -0.038 0.000 0.256 217 G C 0.292 175.184 174.900 -0.013 0.000 0.977 217 G CA 1.493 46.585 45.100 -0.014 0.000 0.652 217 G HN 2.010 nan 8.290 nan 0.000 0.531 218 Q N -0.070 119.720 119.800 -0.017 0.000 2.377 218 Q HA 0.772 5.089 4.340 -0.038 0.000 0.271 218 Q C -0.435 175.557 176.000 -0.013 0.000 1.077 218 Q CA -1.170 54.623 55.803 -0.015 0.000 0.820 218 Q CB 1.951 30.677 28.738 -0.020 0.000 1.347 218 Q HN 0.312 nan 8.270 nan 0.000 0.444 219 L N 1.784 123.000 121.223 -0.010 0.000 2.312 219 L HA 0.549 4.866 4.340 -0.038 0.000 0.281 219 L C -0.051 176.814 176.870 -0.009 0.000 1.070 219 L CA -0.425 54.411 54.840 -0.007 0.000 0.805 219 L CB 0.938 42.995 42.059 -0.004 0.000 1.174 219 L HN 0.630 nan 8.230 nan 0.000 0.434 220 K N 1.801 122.196 120.400 -0.008 0.000 2.512 220 K HA 0.360 4.657 4.320 -0.038 0.000 0.263 220 K C -1.242 175.355 176.600 -0.005 0.000 0.966 220 K CA -0.871 55.410 56.287 -0.009 0.000 0.851 220 K CB 2.905 35.396 32.500 -0.014 0.000 1.395 220 K HN 0.499 nan 8.250 nan 0.000 0.440 221 E N 1.185 121.382 120.200 -0.006 0.000 2.197 221 E HA 0.561 4.888 4.350 -0.038 0.000 0.281 221 E C -1.509 175.088 176.600 -0.005 0.000 0.995 221 E CA -0.548 55.850 56.400 -0.003 0.000 0.808 221 E CB 1.324 31.022 29.700 -0.002 0.000 1.093 221 E HN 0.626 nan 8.360 nan 0.000 0.394 222 A N 3.937 126.755 122.820 -0.003 0.000 2.556 222 A HA 0.563 4.860 4.320 -0.038 0.000 0.294 222 A C -1.794 175.787 177.584 -0.006 0.000 1.091 222 A CA -0.814 51.220 52.037 -0.006 0.000 0.704 222 A CB 1.442 20.439 19.000 -0.006 0.000 1.300 222 A HN 0.579 nan 8.150 nan 0.000 0.406 223 L N 1.211 122.429 121.223 -0.009 0.000 2.296 223 L HA 0.570 4.887 4.340 -0.038 0.000 0.286 223 L C -0.859 176.003 176.870 -0.013 0.000 1.023 223 L CA -0.328 54.506 54.840 -0.011 0.000 0.812 223 L CB 0.970 43.021 42.059 -0.013 0.000 1.223 223 L HN 0.593 nan 8.230 nan 0.000 0.421 224 L N 5.101 126.315 121.223 -0.015 0.000 2.385 224 L HA 0.249 4.566 4.340 -0.038 0.000 0.281 224 L C -0.238 176.620 176.870 -0.021 0.000 1.106 224 L CA 0.113 54.942 54.840 -0.018 0.000 0.856 224 L CB 0.142 42.188 42.059 -0.021 0.000 1.186 224 L HN 0.600 nan 8.230 nan 0.000 0.453 225 D N 2.513 122.902 120.400 -0.020 0.000 2.462 225 D HA 0.083 4.699 4.640 -0.038 0.000 0.249 225 D C 1.265 177.553 176.300 -0.020 0.000 1.117 225 D CA -0.235 53.751 54.000 -0.022 0.000 0.900 225 D CB 1.423 42.210 40.800 -0.021 0.000 1.039 225 D HN 0.610 nan 8.370 nan 0.000 0.516 226 T N -0.441 114.101 114.554 -0.021 0.000 3.007 226 T HA -0.033 4.294 4.350 -0.038 0.000 0.270 226 T C 1.703 176.393 174.700 -0.016 0.000 1.107 226 T CA 0.772 62.862 62.100 -0.016 0.000 1.118 226 T CB 0.073 68.933 68.868 -0.013 0.000 0.889 226 T HN 0.282 nan 8.240 nan 0.000 0.506 227 G N 0.646 109.432 108.800 -0.022 0.000 2.920 227 G HA2 0.481 4.417 3.960 -0.038 0.000 0.208 227 G HA3 0.481 4.417 3.960 -0.038 0.000 0.208 227 G C 0.431 175.316 174.900 -0.025 0.000 1.159 227 G CA 0.036 45.121 45.100 -0.025 0.000 0.784 227 G HN 0.828 nan 8.290 nan 0.000 0.535 228 A N 0.398 123.205 122.820 -0.021 0.000 2.271 228 A HA 0.537 4.834 4.320 -0.038 0.000 0.317 228 A C 0.648 178.226 177.584 -0.009 0.000 1.245 228 A CA -0.501 51.525 52.037 -0.019 0.000 0.857 228 A CB 0.908 19.896 19.000 -0.019 0.000 1.175 228 A HN 0.034 nan 8.150 nan 0.000 0.512 229 D N 0.983 121.380 120.400 -0.004 0.000 2.117 229 D HA -0.057 4.559 4.640 -0.038 0.000 0.198 229 D C 0.111 176.417 176.300 0.010 0.000 0.982 229 D CA 1.573 55.577 54.000 0.006 0.000 0.828 229 D CB 0.252 41.061 40.800 0.014 0.000 0.967 229 D HN 0.629 nan 8.370 nan 0.000 0.464 230 D N -0.670 119.736 120.400 0.011 0.000 2.525 230 D HA 0.290 4.906 4.640 -0.038 0.000 0.249 230 D C -0.318 175.989 176.300 0.012 0.000 1.072 230 D CA -0.323 53.688 54.000 0.017 0.000 1.067 230 D CB 1.269 42.086 40.800 0.027 0.000 1.282 230 D HN -0.264 nan 8.370 nan 0.000 0.587 231 T N 0.473 115.038 114.554 0.019 0.000 2.758 231 T HA 0.476 4.803 4.350 -0.038 0.000 0.285 231 T C -0.313 174.399 174.700 0.019 0.000 0.981 231 T CA -0.519 61.590 62.100 0.015 0.000 0.965 231 T CB 0.960 69.838 68.868 0.017 0.000 0.927 231 T HN 0.032 nan 8.240 nan 0.000 0.448 232 V N 5.435 125.354 119.914 0.008 0.000 2.483 232 V HA 0.526 4.622 4.120 -0.038 0.000 0.297 232 V C -0.348 175.744 176.094 -0.003 0.000 1.027 232 V CA -0.864 61.440 62.300 0.007 0.000 0.855 232 V CB 1.533 33.356 31.823 0.001 0.000 0.995 232 V HN 0.731 nan 8.190 nan 0.000 0.424 233 L N 2.934 124.153 121.223 -0.006 0.000 2.322 233 L HA 0.614 4.931 4.340 -0.038 0.000 0.269 233 L C 0.377 177.231 176.870 -0.026 0.000 1.012 233 L CA -0.845 53.983 54.840 -0.019 0.000 0.815 233 L CB 2.054 44.096 42.059 -0.028 0.000 1.295 233 L HN 0.601 nan 8.230 nan 0.000 0.438 234 E N 0.411 120.593 120.200 -0.029 0.000 2.408 234 E HA 0.016 4.343 4.350 -0.038 0.000 0.259 234 E C -0.466 176.108 176.600 -0.044 0.000 1.110 234 E CA -0.431 55.950 56.400 -0.032 0.000 0.929 234 E CB 0.480 30.163 29.700 -0.028 0.000 0.971 234 E HN 0.340 nan 8.360 nan 0.000 0.438 235 E N 2.217 122.389 120.200 -0.046 0.000 2.765 235 E HA -0.087 4.240 4.350 -0.038 0.000 0.256 235 E C -0.717 175.845 176.600 -0.063 0.000 0.935 235 E CA 0.996 57.361 56.400 -0.058 0.000 0.954 235 E CB -0.015 29.655 29.700 -0.050 0.000 0.908 235 E HN 0.456 nan 8.360 nan 0.000 0.500 236 M N 1.007 120.555 119.600 -0.085 0.000 2.833 236 M HA 0.448 4.905 4.480 -0.038 0.000 0.270 236 M C -1.182 175.039 176.300 -0.130 0.000 1.209 236 M CA -0.882 54.361 55.300 -0.094 0.000 0.826 236 M CB 1.543 34.084 32.600 -0.098 0.000 1.657 236 M HN 0.100 nan 8.290 nan 0.000 0.492 237 S N 1.656 117.284 115.700 -0.121 0.000 2.457 237 S HA 0.798 5.245 4.470 -0.038 0.000 0.289 237 S C -0.735 173.741 174.600 -0.207 0.000 1.163 237 S CA -0.718 57.402 58.200 -0.134 0.000 1.078 237 S CB 0.654 63.812 63.200 -0.070 0.000 0.987 237 S HN 0.489 nan 8.310 nan 0.000 0.482 238 L N 4.109 125.131 121.223 -0.335 0.000 2.354 238 L HA 0.615 4.932 4.340 -0.038 0.000 0.264 238 L C -2.036 174.714 176.870 -0.200 0.000 1.008 238 L CA -2.093 52.494 54.840 -0.421 0.000 0.819 238 L CB 2.080 43.553 42.059 -0.976 0.000 1.339 238 L HN 0.434 nan 8.230 nan 0.000 0.420 239 P HA 0.444 nan 4.420 nan 0.000 0.278 239 P C -0.040 177.373 177.300 0.188 0.000 1.258 239 P CA 0.165 63.301 63.100 0.060 0.000 0.811 239 P CB 1.384 33.105 31.700 0.035 0.000 1.063 240 G N 0.920 109.830 108.800 0.183 0.000 2.725 240 G HA2 -0.150 3.787 3.960 -0.038 0.000 0.220 240 G HA3 -0.150 3.787 3.960 -0.038 0.000 0.220 240 G C -0.665 174.389 174.900 0.256 0.000 1.357 240 G CA -0.682 44.537 45.100 0.198 0.000 0.866 240 G HN 0.810 nan 8.290 nan 0.000 0.548 241 R N -0.224 120.369 120.500 0.154 0.000 2.532 241 R HA 0.629 4.946 4.340 -0.038 0.000 0.272 241 R C 0.290 176.598 176.300 0.014 0.000 1.032 241 R CA -0.110 56.024 56.100 0.057 0.000 1.089 241 R CB 1.209 31.479 30.300 -0.050 0.000 1.098 241 R HN 0.812 nan 8.270 nan 0.000 0.526 242 W N 0.740 121.875 121.300 -0.274 0.000 2.882 242 W HA 0.555 5.192 4.660 -0.039 0.000 0.345 242 W C -1.150 175.207 176.519 -0.270 0.000 1.125 242 W CA -1.161 55.875 57.345 -0.514 0.000 1.167 242 W CB 0.803 29.635 29.460 -1.048 0.000 1.431 242 W HN 0.571 nan 8.180 nan 0.000 0.543 243 K N 1.384 121.774 120.400 -0.017 0.000 2.400 243 K HA 0.650 4.947 4.320 -0.038 0.000 0.246 243 K C -2.799 173.897 176.600 0.160 0.000 0.995 243 K CA -1.917 54.317 56.287 -0.089 0.000 0.840 243 K CB 2.347 34.806 32.500 -0.069 0.000 1.293 243 K HN 0.060 nan 8.250 nan 0.000 0.445 244 P HA 0.155 nan 4.420 nan 0.000 0.278 244 P C -1.357 176.012 177.300 0.116 0.000 1.238 244 P CA -0.322 62.888 63.100 0.182 0.000 0.794 244 P CB 1.140 32.901 31.700 0.102 0.000 0.955 245 K N 2.905 123.378 120.400 0.122 0.000 2.535 245 K HA 0.479 4.776 4.320 -0.038 0.000 0.251 245 K C -1.060 175.598 176.600 0.097 0.000 0.942 245 K CA -0.433 55.909 56.287 0.092 0.000 0.798 245 K CB 1.166 33.718 32.500 0.086 0.000 1.267 245 K HN 0.247 nan 8.250 nan 0.000 0.434 246 M N 5.954 125.615 119.600 0.102 0.000 2.180 246 M HA 0.452 4.909 4.480 -0.038 0.000 0.350 246 M C -0.296 176.133 176.300 0.215 0.000 1.125 246 M CA -0.736 54.652 55.300 0.148 0.000 1.031 246 M CB 0.463 33.129 32.600 0.109 0.000 1.623 246 M HN 0.683 nan 8.290 nan 0.000 0.451 247 I N -0.258 120.443 120.570 0.218 0.000 2.569 247 I HA 0.911 5.058 4.170 -0.038 0.000 0.296 247 I C 0.178 176.303 176.117 0.014 0.000 1.028 247 I CA -0.942 60.450 61.300 0.153 0.000 1.082 247 I CB 2.166 40.196 38.000 0.051 0.000 1.264 247 I HN 0.628 nan 8.210 nan 0.000 0.429 248 G N 2.749 111.371 108.800 -0.296 0.000 2.348 248 G HA2 0.667 4.604 3.960 -0.038 0.000 0.312 248 G HA3 0.667 4.604 3.960 -0.038 0.000 0.312 248 G C -0.352 174.252 174.900 -0.493 0.000 1.126 248 G CA -0.473 43.998 45.100 -1.048 0.000 0.865 248 G HN 1.069 nan 8.290 nan 0.000 0.474 249 G N 0.483 109.026 108.800 -0.428 0.000 3.140 249 G HA2 0.426 4.363 3.960 -0.038 0.000 0.271 249 G HA3 0.426 4.363 3.960 -0.038 0.000 0.271 249 G C 0.683 175.467 174.900 -0.194 0.000 1.370 249 G CA -0.576 44.388 45.100 -0.228 0.000 1.014 249 G HN 0.538 nan 8.290 nan 0.000 0.541 250 I N 0.268 120.766 120.570 -0.120 0.000 2.264 250 I HA 0.029 4.176 4.170 -0.038 0.000 0.248 250 I C 2.270 178.341 176.117 -0.077 0.000 1.111 250 I CA 2.288 63.535 61.300 -0.088 0.000 1.382 250 I CB -0.058 37.905 38.000 -0.061 0.000 1.060 250 I HN 0.467 nan 8.210 nan 0.000 0.418 251 G N -0.924 107.832 108.800 -0.074 0.000 3.126 251 G HA2 0.549 4.486 3.960 -0.038 0.000 0.224 251 G HA3 0.549 4.486 3.960 -0.038 0.000 0.224 251 G C 0.550 175.424 174.900 -0.043 0.000 1.142 251 G CA 0.372 45.443 45.100 -0.048 0.000 0.759 251 G HN 0.801 nan 8.290 nan 0.000 0.550 252 G N -0.914 107.829 108.800 -0.094 0.000 2.369 252 G HA2 0.237 4.174 3.960 -0.038 0.000 0.295 252 G HA3 0.237 4.174 3.960 -0.038 0.000 0.295 252 G C -1.355 173.457 174.900 -0.147 0.000 1.298 252 G CA -1.218 43.847 45.100 -0.059 0.000 0.940 252 G HN 0.090 nan 8.290 nan 0.000 0.536 253 F N 0.748 120.700 119.950 0.004 0.000 2.394 253 F HA 0.748 5.252 4.527 -0.038 0.000 0.340 253 F C 1.198 177.003 175.800 0.007 0.000 1.105 253 F CA -0.141 57.863 58.000 0.006 0.000 1.124 253 F CB 1.512 40.517 39.000 0.008 0.000 1.145 253 F HN 0.600 nan 8.300 nan 0.000 0.505 254 I N -0.511 120.159 120.570 0.167 0.000 3.042 254 I HA 0.592 4.739 4.170 -0.038 0.000 0.310 254 I C -1.181 174.998 176.117 0.103 0.000 1.117 254 I CA -1.273 60.089 61.300 0.104 0.000 1.003 254 I CB 2.071 40.099 38.000 0.046 0.000 1.228 254 I HN 0.191 nan 8.210 nan 0.000 0.443 255 K N 2.914 123.359 120.400 0.076 0.000 2.183 255 K HA 0.644 4.941 4.320 -0.038 0.000 0.274 255 K C -0.791 175.836 176.600 0.046 0.000 1.009 255 K CA -0.343 55.988 56.287 0.074 0.000 0.888 255 K CB 1.803 34.347 32.500 0.075 0.000 1.078 255 K HN 0.663 nan 8.250 nan 0.000 0.459 256 V N 0.579 120.522 119.914 0.049 0.000 3.160 256 V HA 0.631 4.728 4.120 -0.038 0.000 0.310 256 V C -0.472 175.621 176.094 -0.002 0.000 1.181 256 V CA -1.302 61.001 62.300 0.004 0.000 1.047 256 V CB 1.961 33.794 31.823 0.017 0.000 1.068 256 V HN 0.631 nan 8.190 nan 0.000 0.441 257 R N 1.470 121.900 120.500 -0.117 0.000 2.312 257 R HA 0.493 4.810 4.340 -0.038 0.000 0.311 257 R C -0.682 175.606 176.300 -0.020 0.000 1.004 257 R CA -0.407 55.568 56.100 -0.209 0.000 0.902 257 R CB 1.621 31.441 30.300 -0.799 0.000 1.073 257 R HN 0.883 nan 8.270 nan 0.000 0.457 258 Q N 3.359 123.188 119.800 0.049 0.000 2.347 258 Q HA 0.239 4.556 4.340 -0.038 0.000 0.262 258 Q C -1.523 174.442 176.000 -0.058 0.000 0.980 258 Q CA -0.550 55.283 55.803 0.050 0.000 0.867 258 Q CB 0.840 29.623 28.738 0.075 0.000 1.242 258 Q HN 0.505 nan 8.270 nan 0.000 0.453 259 Y N 2.141 122.511 120.300 0.117 0.000 2.352 259 Y HA 0.348 4.875 4.550 -0.039 0.000 0.339 259 Y C -0.180 175.764 175.900 0.073 0.000 0.992 259 Y CA -0.789 57.377 58.100 0.110 0.000 1.100 259 Y CB 1.518 40.027 38.460 0.081 0.000 1.192 259 Y HN 0.566 nan 8.280 nan 0.000 0.458 260 D N 1.789 122.302 120.400 0.187 0.000 2.268 260 D HA 0.200 4.817 4.640 -0.038 0.000 0.249 260 D C -0.377 175.989 176.300 0.109 0.000 1.008 260 D CA -0.495 53.577 54.000 0.120 0.000 0.939 260 D CB 1.403 42.250 40.800 0.077 0.000 1.170 260 D HN 0.582 nan 8.370 nan 0.000 0.468 261 Q N -0.116 119.731 119.800 0.077 0.000 2.451 261 Q HA -0.166 4.151 4.340 -0.038 0.000 0.305 261 Q C -0.649 175.387 176.000 0.061 0.000 1.345 261 Q CA 0.360 56.200 55.803 0.061 0.000 0.854 261 Q CB -0.642 28.127 28.738 0.052 0.000 1.162 261 Q HN 0.351 nan 8.270 nan 0.000 0.440 262 I N 1.112 121.719 120.570 0.063 0.000 2.353 262 I HA 0.181 4.328 4.170 -0.038 0.000 0.293 262 I C 0.533 176.666 176.117 0.027 0.000 0.992 262 I CA -0.562 60.764 61.300 0.044 0.000 1.268 262 I CB 1.155 39.179 38.000 0.040 0.000 1.387 262 I HN 0.249 nan 8.210 nan 0.000 0.478 263 L N 8.263 129.496 121.223 0.016 0.000 2.360 263 L HA 0.447 4.764 4.340 -0.038 0.000 0.276 263 L C -0.645 176.229 176.870 0.007 0.000 1.121 263 L CA 0.224 55.072 54.840 0.013 0.000 0.845 263 L CB 0.895 42.959 42.059 0.009 0.000 1.143 263 L HN 0.599 nan 8.230 nan 0.000 0.452 264 I N 4.506 125.083 120.570 0.013 0.000 2.680 264 I HA 0.301 4.448 4.170 -0.038 0.000 0.291 264 I C -1.087 175.042 176.117 0.021 0.000 1.244 264 I CA -0.479 60.827 61.300 0.011 0.000 1.042 264 I CB 2.226 40.231 38.000 0.009 0.000 1.277 264 I HN 0.721 nan 8.210 nan 0.000 0.423 265 E N 7.504 127.716 120.200 0.020 0.000 2.156 265 E HA 0.534 4.861 4.350 -0.038 0.000 0.279 265 E C -1.379 175.245 176.600 0.041 0.000 0.965 265 E CA -0.704 55.717 56.400 0.034 0.000 0.789 265 E CB 1.488 31.202 29.700 0.023 0.000 1.098 265 E HN 0.527 nan 8.360 nan 0.000 0.397 266 I N 4.437 125.047 120.570 0.068 0.000 2.390 266 I HA 0.161 4.308 4.170 -0.038 0.000 0.283 266 I C -0.124 176.054 176.117 0.102 0.000 1.016 266 I CA -0.691 60.645 61.300 0.059 0.000 1.151 266 I CB 1.416 39.436 38.000 0.034 0.000 1.293 266 I HN 0.739 nan 8.210 nan 0.000 0.458 267 C N 5.812 125.160 119.300 0.081 0.000 4.167 267 C HA -0.187 4.250 4.460 -0.038 0.000 0.302 267 C C 1.652 176.748 174.990 0.177 0.000 1.384 267 C CA 0.768 59.851 59.018 0.107 0.000 2.041 267 C CB -2.225 25.571 27.740 0.094 0.000 1.303 267 C HN 1.334 nan 8.230 nan 0.000 0.718 268 G N -0.535 108.325 108.800 0.099 0.000 2.253 268 G HA2 -0.235 3.702 3.960 -0.038 0.000 0.251 268 G HA3 -0.235 3.702 3.960 -0.038 0.000 0.251 268 G C -0.031 174.843 174.900 -0.043 0.000 0.998 268 G CA 0.588 45.700 45.100 0.020 0.000 0.621 268 G HN 1.019 nan 8.290 nan 0.000 0.524 269 H N 1.444 120.516 119.070 0.003 0.000 2.562 269 H HA 0.350 4.884 4.556 -0.037 0.000 0.314 269 H C 0.243 175.573 175.328 0.003 0.000 1.079 269 H CA -0.154 55.896 56.048 0.003 0.000 1.349 269 H CB 0.844 30.608 29.762 0.004 0.000 1.432 269 H HN 0.240 nan 8.280 nan 0.000 0.479 270 K N 1.996 122.439 120.400 0.073 0.000 2.249 270 K HA 0.534 4.831 4.320 -0.038 0.000 0.280 270 K C -0.406 176.228 176.600 0.056 0.000 1.033 270 K CA -0.408 55.907 56.287 0.048 0.000 0.946 270 K CB 1.240 33.752 32.500 0.019 0.000 1.005 270 K HN 0.600 nan 8.250 nan 0.000 0.469 271 A N 3.370 126.216 122.820 0.044 0.000 2.515 271 A HA 0.760 5.057 4.320 -0.038 0.000 0.296 271 A C -1.100 176.502 177.584 0.030 0.000 1.094 271 A CA -0.839 51.221 52.037 0.038 0.000 0.718 271 A CB 1.106 20.128 19.000 0.037 0.000 1.307 271 A HN 0.680 nan 8.150 nan 0.000 0.408 272 I N 1.086 121.674 120.570 0.029 0.000 2.529 272 I HA 0.612 4.759 4.170 -0.038 0.000 0.284 272 I C 0.339 176.476 176.117 0.032 0.000 1.088 272 I CA -0.144 61.173 61.300 0.029 0.000 1.062 272 I CB 1.915 39.932 38.000 0.027 0.000 1.218 272 I HN 0.980 nan 8.210 nan 0.000 0.442 273 G N 3.250 112.072 108.800 0.038 0.000 2.570 273 G HA2 0.382 4.319 3.960 -0.038 0.000 0.310 273 G HA3 0.382 4.319 3.960 -0.038 0.000 0.310 273 G C -1.219 173.715 174.900 0.057 0.000 1.266 273 G CA -0.397 44.728 45.100 0.042 0.000 0.825 273 G HN 0.257 nan 8.290 nan 0.000 0.483 274 T N 0.541 115.130 114.554 0.058 0.000 2.814 274 T HA 0.500 4.827 4.350 -0.038 0.000 0.297 274 T C -0.297 174.450 174.700 0.079 0.000 0.956 274 T CA 0.101 62.247 62.100 0.077 0.000 1.123 274 T CB 1.149 70.057 68.868 0.067 0.000 0.902 274 T HN 0.481 nan 8.240 nan 0.000 0.528 275 V N 5.475 125.456 119.914 0.112 0.000 2.531 275 V HA 0.438 4.534 4.120 -0.038 0.000 0.301 275 V C -0.168 176.017 176.094 0.153 0.000 1.034 275 V CA -0.892 61.467 62.300 0.098 0.000 0.865 275 V CB 1.613 33.474 31.823 0.062 0.000 0.995 275 V HN 0.721 nan 8.190 nan 0.000 0.424 276 L N 4.877 126.163 121.223 0.104 0.000 2.343 276 L HA 0.733 5.049 4.340 -0.038 0.000 0.275 276 L C -0.649 176.268 176.870 0.078 0.000 1.056 276 L CA -0.864 54.040 54.840 0.106 0.000 0.804 276 L CB 1.851 43.948 42.059 0.064 0.000 1.203 276 L HN 0.320 nan 8.230 nan 0.000 0.440 277 V N 1.380 121.340 119.914 0.076 0.000 2.487 277 V HA 0.920 5.016 4.120 -0.038 0.000 0.298 277 V C 0.263 176.337 176.094 -0.034 0.000 1.028 277 V CA -0.250 62.058 62.300 0.014 0.000 0.860 277 V CB 1.395 33.228 31.823 0.017 0.000 0.991 277 V HN 1.012 nan 8.190 nan 0.000 0.427 278 G N 4.822 113.601 108.800 -0.035 0.000 2.428 278 G HA2 0.531 4.468 3.960 -0.038 0.000 0.304 278 G HA3 0.531 4.468 3.960 -0.038 0.000 0.304 278 G C -3.253 171.628 174.900 -0.031 0.000 1.303 278 G CA -0.673 44.403 45.100 -0.041 0.000 0.825 278 G HN 0.430 nan 8.290 nan 0.000 0.484 279 P HA 0.243 nan 4.420 nan 0.000 0.263 279 P C -0.339 176.950 177.300 -0.018 0.000 1.601 279 P CA 0.460 63.547 63.100 -0.020 0.000 1.161 279 P CB 0.488 32.179 31.700 -0.016 0.000 1.730 280 T N 3.017 117.559 114.554 -0.019 0.000 2.885 280 T HA 0.453 4.780 4.350 -0.038 0.000 0.285 280 T C -1.602 173.087 174.700 -0.019 0.000 1.019 280 T CA -2.225 59.863 62.100 -0.019 0.000 1.010 280 T CB 1.146 70.002 68.868 -0.019 0.000 1.022 280 T HN -0.047 nan 8.240 nan 0.000 0.466 281 P HA 0.042 nan 4.420 nan 0.000 0.216 281 P C 0.019 177.310 177.300 -0.016 0.000 1.150 281 P CA 0.757 63.847 63.100 -0.017 0.000 0.837 281 P CB 0.034 31.723 31.700 -0.018 0.000 0.786 282 V N -5.864 114.040 119.914 -0.016 0.000 3.206 282 V HA 0.491 4.588 4.120 -0.038 0.000 0.305 282 V C -1.026 175.058 176.094 -0.016 0.000 1.257 282 V CA -1.399 60.892 62.300 -0.015 0.000 1.057 282 V CB 1.759 33.574 31.823 -0.014 0.000 1.075 282 V HN -0.281 nan 8.190 nan 0.000 0.443 283 N N 1.682 120.373 118.700 -0.014 0.000 2.452 283 N HA 0.480 5.197 4.740 -0.038 0.000 0.266 283 N C -0.744 174.758 175.510 -0.012 0.000 1.175 283 N CA 0.220 53.261 53.050 -0.014 0.000 0.945 283 N CB 0.955 39.434 38.487 -0.014 0.000 1.063 283 N HN 0.691 nan 8.380 nan 0.000 0.472 284 I N 3.513 124.076 120.570 -0.012 0.000 2.339 284 I HA 0.263 4.410 4.170 -0.038 0.000 0.290 284 I C -0.098 176.014 176.117 -0.008 0.000 0.994 284 I CA -0.715 60.578 61.300 -0.012 0.000 1.191 284 I CB 1.328 39.319 38.000 -0.014 0.000 1.343 284 I HN 0.158 nan 8.210 nan 0.000 0.458 285 I N 6.005 126.570 120.570 -0.008 0.000 2.306 285 I HA 0.341 4.488 4.170 -0.038 0.000 0.288 285 I C 0.861 176.974 176.117 -0.007 0.000 1.036 285 I CA 0.007 61.304 61.300 -0.006 0.000 1.221 285 I CB 0.497 38.492 38.000 -0.008 0.000 1.385 285 I HN 0.584 nan 8.210 nan 0.000 0.472 286 G N 5.644 114.442 108.800 -0.003 0.000 2.537 286 G HA2 0.364 4.301 3.960 -0.038 0.000 0.297 286 G HA3 0.364 4.301 3.960 -0.038 0.000 0.297 286 G C 0.925 175.824 174.900 -0.002 0.000 1.310 286 G CA -0.533 44.565 45.100 -0.004 0.000 1.027 286 G HN 0.560 nan 8.290 nan 0.000 0.505 287 R N 0.161 120.660 120.500 -0.002 0.000 2.139 287 R HA -0.159 4.157 4.340 -0.038 0.000 0.243 287 R C 2.419 178.721 176.300 0.003 0.000 1.145 287 R CA 1.562 57.661 56.100 -0.001 0.000 0.976 287 R CB -0.222 30.079 30.300 0.001 0.000 0.866 287 R HN 0.722 nan 8.270 nan 0.000 0.449 288 N N 1.236 119.941 118.700 0.009 0.000 2.205 288 N HA -0.200 4.517 4.740 -0.038 0.000 0.186 288 N C 1.588 177.105 175.510 0.012 0.000 1.015 288 N CA 1.509 54.567 53.050 0.013 0.000 0.862 288 N CB -0.290 38.209 38.487 0.020 0.000 0.986 288 N HN 0.304 nan 8.380 nan 0.000 0.429 289 L N -0.127 121.101 121.223 0.009 0.000 2.357 289 L HA 0.199 4.516 4.340 -0.038 0.000 0.211 289 L C 2.482 179.349 176.870 -0.004 0.000 1.075 289 L CA 0.034 54.878 54.840 0.007 0.000 0.830 289 L CB -0.165 41.899 42.059 0.009 0.000 0.996 289 L HN 0.001 nan 8.230 nan 0.000 0.467 290 L N 0.127 121.344 121.223 -0.011 0.000 2.083 290 L HA -0.192 4.125 4.340 -0.038 0.000 0.209 290 L C 2.831 179.686 176.870 -0.024 0.000 1.083 290 L CA 1.946 56.772 54.840 -0.024 0.000 0.752 290 L CB -0.997 41.049 42.059 -0.022 0.000 0.899 290 L HN 0.454 nan 8.230 nan 0.000 0.433 291 T N -3.545 111.002 114.554 -0.011 0.000 2.821 291 T HA -0.220 4.107 4.350 -0.038 0.000 0.267 291 T C 1.788 176.486 174.700 -0.005 0.000 1.046 291 T CA 0.914 63.009 62.100 -0.008 0.000 1.139 291 T CB -0.282 68.586 68.868 -0.001 0.000 0.871 291 T HN 0.348 nan 8.240 nan 0.000 0.454 292 Q N 0.912 120.713 119.800 0.002 0.000 2.170 292 Q HA 0.027 4.344 4.340 -0.038 0.000 0.203 292 Q C 2.335 178.343 176.000 0.013 0.000 0.976 292 Q CA 1.490 57.300 55.803 0.012 0.000 0.858 292 Q CB -0.433 28.317 28.738 0.019 0.000 0.907 292 Q HN 0.861 nan 8.270 nan 0.000 0.433 293 I N -4.182 116.381 120.570 -0.012 0.000 3.793 293 I HA 0.329 4.476 4.170 -0.038 0.000 0.315 293 I C 0.776 176.843 176.117 -0.083 0.000 1.275 293 I CA 0.502 61.774 61.300 -0.047 0.000 1.214 293 I CB -0.036 37.883 38.000 -0.134 0.000 1.018 293 I HN 0.115 nan 8.210 nan 0.000 0.439 294 G N 1.583 110.357 108.800 -0.043 0.000 2.212 294 G HA2 -0.281 3.656 3.960 -0.038 0.000 0.255 294 G HA3 -0.281 3.656 3.960 -0.038 0.000 0.255 294 G C 0.045 174.912 174.900 -0.055 0.000 1.062 294 G CA 0.060 45.138 45.100 -0.036 0.000 0.815 294 G HN 0.571 nan 8.290 nan 0.000 0.497 295 C N 1.541 120.806 119.300 -0.059 0.000 2.388 295 C HA 0.916 5.353 4.460 -0.038 0.000 0.362 295 C C 1.024 175.994 174.990 -0.032 0.000 1.266 295 C CA 0.741 59.726 59.018 -0.055 0.000 2.028 295 C CB 0.194 27.897 27.740 -0.062 0.000 2.440 295 C HN 1.158 nan 8.230 nan 0.000 0.547 296 T N 4.135 118.673 114.554 -0.026 0.000 2.883 296 T HA 0.611 4.938 4.350 -0.038 0.000 0.296 296 T C -0.924 173.772 174.700 -0.006 0.000 1.117 296 T CA -0.778 61.312 62.100 -0.017 0.000 1.006 296 T CB 0.909 69.764 68.868 -0.022 0.000 1.191 296 T HN 0.600 nan 8.240 nan 0.000 0.508 297 L N 1.772 123.001 121.223 0.009 0.000 2.343 297 L HA 0.615 4.932 4.340 -0.038 0.000 0.275 297 L C 0.016 176.904 176.870 0.030 0.000 1.056 297 L CA -0.933 53.934 54.840 0.045 0.000 0.804 297 L CB 1.127 43.240 42.059 0.091 0.000 1.203 297 L HN 0.698 nan 8.230 nan 0.000 0.440 298 N N 2.842 121.583 118.700 0.069 0.000 2.324 298 N HA 0.650 5.367 4.740 -0.038 0.000 0.285 298 N C -1.299 174.288 175.510 0.129 0.000 1.076 298 N CA -0.310 52.739 53.050 -0.002 0.000 0.864 298 N CB 2.992 41.470 38.487 -0.014 0.000 1.632 298 N HN 0.461 nan 8.380 nan 0.000 0.478 299 F N 0.000 119.940 119.950 -0.017 0.000 2.286 299 F HA 0.000 4.528 4.527 0.002 0.000 0.279 299 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 299 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574