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 1f7n_1_B DATA FIRST_RESID 201 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.253 176.300 -0.079 0.000 1.140 201 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 201 M CB 0.000 32.522 32.600 -0.131 0.000 1.302 202 I N 5.832 126.364 120.570 -0.065 0.000 2.304 202 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 202 I C -0.083 175.994 176.117 -0.067 0.000 1.018 202 I CA -0.249 61.017 61.300 -0.056 0.000 1.260 202 I CB 0.333 38.310 38.000 -0.039 0.000 1.390 202 I HN 0.641 nan 8.210 nan 0.000 0.475 203 I N 2.855 123.383 120.570 -0.071 0.000 3.067 203 I HA 0.636 4.806 4.170 -0.000 0.000 0.312 203 I C -0.222 175.864 176.117 -0.052 0.000 1.073 203 I CA -0.720 60.537 61.300 -0.072 0.000 1.016 203 I CB 2.461 40.403 38.000 -0.097 0.000 1.227 203 I HN 0.490 nan 8.210 nan 0.000 0.456 204 E N 1.959 122.132 120.200 -0.046 0.000 2.923 204 E HA 0.592 4.942 4.350 -0.000 0.000 0.266 204 E C -0.793 175.790 176.600 -0.028 0.000 1.157 204 E CA -0.407 55.972 56.400 -0.035 0.000 0.795 204 E CB 1.050 30.729 29.700 -0.035 0.000 1.454 204 E HN 1.102 nan 8.360 nan 0.000 0.386 205 G N 1.571 110.355 108.800 -0.026 0.000 2.313 205 G HA2 0.015 3.975 3.960 -0.000 0.000 0.296 205 G HA3 0.015 3.975 3.960 -0.000 0.000 0.296 205 G C -0.433 174.458 174.900 -0.014 0.000 1.356 205 G CA -0.543 44.546 45.100 -0.017 0.000 0.833 205 G HN 0.214 nan 8.290 nan 0.000 0.552 206 D N -0.497 119.899 120.400 -0.007 0.000 2.388 206 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 206 D C 2.336 178.637 176.300 0.002 0.000 1.035 206 D CA 1.078 55.077 54.000 -0.003 0.000 0.875 206 D CB 0.251 41.052 40.800 0.001 0.000 0.984 206 D HN 0.551 nan 8.370 nan 0.000 0.508 207 G N 0.808 109.610 108.800 0.004 0.000 2.882 207 G HA2 0.052 4.012 3.960 -0.000 0.000 0.206 207 G HA3 0.052 4.012 3.960 -0.000 0.000 0.206 207 G C 0.638 175.546 174.900 0.014 0.000 1.155 207 G CA 0.026 45.133 45.100 0.011 0.000 0.800 207 G HN 0.255 nan 8.290 nan 0.000 0.524 208 I N -0.147 120.427 120.570 0.006 0.000 2.545 208 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 208 I C -1.075 175.059 176.117 0.028 0.000 1.040 208 I CA -1.268 60.041 61.300 0.014 0.000 1.068 208 I CB 2.013 39.993 38.000 -0.032 0.000 1.251 208 I HN -0.209 nan 8.210 nan 0.000 0.424 209 L N 5.803 127.071 121.223 0.075 0.000 2.334 209 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 209 L C 0.117 177.088 176.870 0.168 0.000 1.020 209 L CA -0.871 54.019 54.840 0.084 0.000 0.812 209 L CB 1.273 43.371 42.059 0.064 0.000 1.264 209 L HN 0.572 nan 8.230 nan 0.000 0.439 210 D N 1.171 121.650 120.400 0.131 0.000 2.372 210 D HA 0.225 4.865 4.640 -0.000 0.000 0.243 210 D C -0.432 175.954 176.300 0.142 0.000 1.297 210 D CA 0.192 54.303 54.000 0.185 0.000 0.958 210 D CB 0.974 41.831 40.800 0.095 0.000 1.114 210 D HN 0.483 nan 8.370 nan 0.000 0.496 211 K N -0.878 119.565 120.400 0.071 0.000 2.546 211 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 211 K C -0.608 175.948 176.600 -0.074 0.000 0.937 211 K CA -0.932 55.312 56.287 -0.071 0.000 0.833 211 K CB 1.928 34.249 32.500 -0.299 0.000 1.378 211 K HN 0.163 nan 8.250 nan 0.000 0.432 212 R N 0.597 121.054 120.500 -0.072 0.000 2.893 212 R HA 0.115 4.455 4.340 -0.000 0.000 0.279 212 R C 0.428 176.681 176.300 -0.079 0.000 1.076 212 R CA -0.117 55.949 56.100 -0.057 0.000 1.203 212 R CB 0.033 30.305 30.300 -0.048 0.000 1.137 212 R HN 0.733 nan 8.270 nan 0.000 0.541 213 S N 0.406 116.071 115.700 -0.058 0.000 2.558 213 S HA -0.075 4.395 4.470 -0.000 0.000 0.217 213 S C 1.334 175.895 174.600 -0.065 0.000 0.975 213 S CA 0.828 58.991 58.200 -0.062 0.000 0.912 213 S CB -0.111 63.065 63.200 -0.039 0.000 0.776 213 S HN 0.705 nan 8.310 nan 0.000 0.526 214 E N 1.613 121.777 120.200 -0.060 0.000 2.230 214 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 214 E C 0.026 176.584 176.600 -0.069 0.000 0.987 214 E CA 0.467 56.834 56.400 -0.054 0.000 0.841 214 E CB -0.121 29.554 29.700 -0.042 0.000 0.783 214 E HN 0.313 nan 8.360 nan 0.000 0.481 215 D N 0.337 120.681 120.400 -0.092 0.000 2.383 215 D HA 0.202 4.841 4.640 -0.000 0.000 0.248 215 D C 0.592 176.804 176.300 -0.146 0.000 1.170 215 D CA 0.463 54.396 54.000 -0.112 0.000 0.977 215 D CB 1.499 42.222 40.800 -0.128 0.000 1.120 215 D HN 0.213 nan 8.370 nan 0.000 0.481 216 A N 0.900 123.635 122.820 -0.143 0.000 1.887 216 A HA 0.310 4.630 4.320 -0.000 0.000 0.212 216 A C 0.999 178.442 177.584 -0.234 0.000 1.198 216 A CA 1.261 53.206 52.037 -0.153 0.000 0.628 216 A CB -0.159 18.778 19.000 -0.104 0.000 0.847 216 A HN 0.544 nan 8.150 nan 0.000 0.449 217 G N -2.510 106.146 108.800 -0.240 0.000 3.013 217 G HA2 0.538 4.498 3.960 -0.000 0.000 0.278 217 G HA3 0.538 4.498 3.960 -0.000 0.000 0.278 217 G C -1.348 173.314 174.900 -0.396 0.000 1.353 217 G CA -0.685 44.235 45.100 -0.300 0.000 1.043 217 G HN 0.133 nan 8.290 nan 0.000 0.523 218 Y N 0.206 120.481 120.300 -0.042 0.000 2.330 218 Y HA 0.332 4.881 4.550 -0.000 0.000 0.336 218 Y C -0.030 175.856 175.900 -0.023 0.000 1.036 218 Y CA -0.777 57.304 58.100 -0.032 0.000 1.125 218 Y CB 1.367 39.808 38.460 -0.032 0.000 1.194 218 Y HN 0.251 nan 8.280 nan 0.000 0.469 219 D N 2.608 123.073 120.400 0.109 0.000 2.424 219 D HA 0.185 4.825 4.640 -0.000 0.000 0.244 219 D C -0.886 175.457 176.300 0.072 0.000 1.134 219 D CA 0.153 54.191 54.000 0.064 0.000 0.881 219 D CB 0.829 41.653 40.800 0.039 0.000 1.191 219 D HN 0.191 nan 8.370 nan 0.000 0.445 220 L N 3.335 124.589 121.223 0.051 0.000 2.322 220 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 220 L C -0.740 176.148 176.870 0.031 0.000 1.014 220 L CA -0.745 54.120 54.840 0.042 0.000 0.815 220 L CB 1.332 43.415 42.059 0.040 0.000 1.247 220 L HN 0.188 nan 8.230 nan 0.000 0.421 221 L N 2.551 123.790 121.223 0.027 0.000 2.334 221 L HA 0.703 5.042 4.340 -0.000 0.000 0.272 221 L C 0.421 177.303 176.870 0.021 0.000 1.020 221 L CA -0.765 54.088 54.840 0.022 0.000 0.812 221 L CB 1.291 43.361 42.059 0.019 0.000 1.264 221 L HN 0.692 nan 8.230 nan 0.000 0.439 222 A N 1.516 124.347 122.820 0.019 0.000 2.388 222 A HA 0.587 4.907 4.320 -0.000 0.000 0.257 222 A C 0.680 178.275 177.584 0.018 0.000 1.095 222 A CA 0.351 52.400 52.037 0.019 0.000 0.791 222 A CB 0.430 19.441 19.000 0.019 0.000 1.029 222 A HN 0.903 nan 8.150 nan 0.000 0.489 223 A N 1.808 124.639 122.820 0.019 0.000 2.348 223 A HA 0.391 4.711 4.320 -0.000 0.000 0.224 223 A C 0.693 178.287 177.584 0.017 0.000 1.227 223 A CA 0.435 52.482 52.037 0.017 0.000 0.885 223 A CB 0.076 19.086 19.000 0.017 0.000 0.933 223 A HN 0.700 nan 8.150 nan 0.000 0.506 224 K N -0.322 120.089 120.400 0.019 0.000 2.575 224 K HA 0.263 4.583 4.320 -0.000 0.000 0.279 224 K C -1.145 175.470 176.600 0.023 0.000 0.969 224 K CA -0.629 55.670 56.287 0.020 0.000 0.868 224 K CB 2.136 34.648 32.500 0.021 0.000 1.457 224 K HN 0.331 nan 8.250 nan 0.000 0.426 225 E N 2.485 122.700 120.200 0.025 0.000 2.383 225 E HA 0.252 4.602 4.350 -0.000 0.000 0.264 225 E C -0.807 175.818 176.600 0.042 0.000 1.050 225 E CA -0.163 56.256 56.400 0.032 0.000 0.896 225 E CB 0.627 30.344 29.700 0.028 0.000 0.982 225 E HN 0.288 nan 8.360 nan 0.000 0.424 226 I N 2.945 123.548 120.570 0.056 0.000 2.752 226 I HA 0.172 4.342 4.170 -0.000 0.000 0.295 226 I C -1.133 175.049 176.117 0.108 0.000 1.219 226 I CA -0.683 60.657 61.300 0.067 0.000 1.030 226 I CB 1.813 39.837 38.000 0.039 0.000 1.259 226 I HN 0.703 nan 8.210 nan 0.000 0.423 227 H N 5.643 124.717 119.070 0.006 0.000 2.495 227 H HA 0.765 5.321 4.556 0.000 0.000 0.348 227 H C -1.618 173.713 175.328 0.006 0.000 1.113 227 H CA -0.277 55.774 56.048 0.006 0.000 1.195 227 H CB 1.660 31.425 29.762 0.005 0.000 1.521 227 H HN 0.421 nan 8.280 nan 0.000 0.509 228 L N 5.674 126.636 121.223 -0.434 0.000 2.381 228 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 228 L C -0.737 175.929 176.870 -0.340 0.000 0.988 228 L CA -0.535 54.146 54.840 -0.266 0.000 0.824 228 L CB 1.850 43.823 42.059 -0.143 0.000 1.263 228 L HN 0.436 nan 8.230 nan 0.000 0.410 229 L N 3.939 125.055 121.223 -0.179 0.000 2.399 229 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 229 L C -2.060 174.768 176.870 -0.071 0.000 1.114 229 L CA -1.825 52.952 54.840 -0.106 0.000 0.804 229 L CB 1.272 43.318 42.059 -0.022 0.000 1.146 229 L HN 0.249 nan 8.230 nan 0.000 0.451 230 P HA 0.007 nan 4.420 nan 0.000 0.261 230 P C 0.615 177.901 177.300 -0.023 0.000 1.183 230 P CA 0.825 63.904 63.100 -0.034 0.000 0.761 230 P CB 0.540 32.228 31.700 -0.020 0.000 0.785 231 G N 1.826 110.613 108.800 -0.022 0.000 2.195 231 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 231 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 231 G C 0.164 175.055 174.900 -0.015 0.000 0.984 231 G CA -0.229 44.862 45.100 -0.015 0.000 0.633 231 G HN 0.570 nan 8.290 nan 0.000 0.525 232 E N 0.094 120.280 120.200 -0.023 0.000 2.331 232 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 232 E C -0.146 176.443 176.600 -0.019 0.000 1.036 232 E CA -0.454 55.934 56.400 -0.020 0.000 0.864 232 E CB 1.244 30.927 29.700 -0.029 0.000 1.035 232 E HN 0.123 nan 8.360 nan 0.000 0.408 233 V N 4.215 124.123 119.914 -0.010 0.000 2.495 233 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 233 V C -0.317 175.775 176.094 -0.003 0.000 1.031 233 V CA -0.596 61.700 62.300 -0.007 0.000 0.871 233 V CB 1.729 33.550 31.823 -0.003 0.000 0.988 233 V HN 0.644 nan 8.190 nan 0.000 0.432 234 K N 2.283 122.682 120.400 -0.002 0.000 2.512 234 K HA 0.754 5.073 4.320 -0.000 0.000 0.263 234 K C -1.560 175.044 176.600 0.007 0.000 0.966 234 K CA -0.587 55.702 56.287 0.004 0.000 0.851 234 K CB 2.634 35.136 32.500 0.005 0.000 1.395 234 K HN 0.404 nan 8.250 nan 0.000 0.440 235 V N 4.400 124.321 119.914 0.012 0.000 2.311 235 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 235 V C -0.218 175.887 176.094 0.019 0.000 1.022 235 V CA -0.857 61.452 62.300 0.014 0.000 0.830 235 V CB 0.663 32.496 31.823 0.017 0.000 1.012 235 V HN 0.544 nan 8.190 nan 0.000 0.452 236 I N 6.941 127.522 120.570 0.018 0.000 2.395 236 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 236 I C -2.330 173.803 176.117 0.026 0.000 1.023 236 I CA -2.387 58.925 61.300 0.021 0.000 1.350 236 I CB 1.187 39.198 38.000 0.018 0.000 1.409 236 I HN 0.362 nan 8.210 nan 0.000 0.507 237 P HA 0.337 nan 4.420 nan 0.000 0.290 237 P C 0.422 177.740 177.300 0.029 0.000 1.275 237 P CA -0.325 62.794 63.100 0.032 0.000 0.841 237 P CB 1.177 32.895 31.700 0.031 0.000 1.042 238 T N -3.061 111.513 114.554 0.033 0.000 2.990 238 T HA 0.318 4.668 4.350 -0.000 0.000 0.249 238 T C 1.277 175.991 174.700 0.022 0.000 1.039 238 T CA 0.591 62.708 62.100 0.028 0.000 1.036 238 T CB -0.716 68.170 68.868 0.031 0.000 0.994 238 T HN 0.631 nan 8.240 nan 0.000 0.489 239 G N 1.172 109.987 108.800 0.024 0.000 2.143 239 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.249 239 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.249 239 G C 0.123 175.029 174.900 0.011 0.000 0.981 239 G CA 0.301 45.411 45.100 0.016 0.000 0.665 239 G HN 1.518 nan 8.290 nan 0.000 0.528 240 V N -1.707 118.217 119.914 0.017 0.000 2.815 240 V HA 0.968 5.088 4.120 -0.000 0.000 0.314 240 V C -0.487 175.616 176.094 0.014 0.000 1.064 240 V CA -0.836 61.468 62.300 0.006 0.000 0.952 240 V CB 1.868 33.689 31.823 -0.004 0.000 1.020 240 V HN 0.412 nan 8.190 nan 0.000 0.439 241 K N 5.609 126.003 120.400 -0.011 0.000 2.468 241 K HA 0.786 5.106 4.320 -0.000 0.000 0.252 241 K C -1.498 175.082 176.600 -0.034 0.000 0.932 241 K CA -0.720 55.552 56.287 -0.025 0.000 0.794 241 K CB 2.112 34.571 32.500 -0.068 0.000 1.241 241 K HN 0.733 nan 8.250 nan 0.000 0.428 242 L N -1.100 120.111 121.223 -0.019 0.000 2.257 242 L HA 0.652 4.992 4.340 -0.000 0.000 0.257 242 L C -0.253 176.604 176.870 -0.021 0.000 1.033 242 L CA -1.156 53.664 54.840 -0.033 0.000 0.835 242 L CB 1.278 43.309 42.059 -0.047 0.000 1.398 242 L HN 0.535 nan 8.230 nan 0.000 0.429 243 M N 2.018 121.603 119.600 -0.025 0.000 2.182 243 M HA 0.433 4.913 4.480 -0.000 0.000 0.285 243 M C -1.171 175.131 176.300 0.004 0.000 0.956 243 M CA -0.443 54.852 55.300 -0.008 0.000 0.878 243 M CB 0.783 33.372 32.600 -0.018 0.000 1.373 243 M HN 0.493 nan 8.290 nan 0.000 0.393 244 L N 3.803 125.047 121.223 0.035 0.000 2.543 244 L HA 0.050 4.390 4.340 -0.000 0.000 0.285 244 L C -1.822 175.088 176.870 0.068 0.000 1.236 244 L CA -1.182 53.689 54.840 0.051 0.000 0.871 244 L CB -0.275 41.852 42.059 0.113 0.000 1.121 244 L HN 0.274 nan 8.230 nan 0.000 0.501 245 P HA 0.029 nan 4.420 nan 0.000 0.271 245 P C -0.946 176.481 177.300 0.211 0.000 1.244 245 P CA -0.469 62.694 63.100 0.105 0.000 0.793 245 P CB 0.449 32.171 31.700 0.037 0.000 0.984 246 K N 0.508 121.024 120.400 0.193 0.000 2.298 246 K HA 0.433 4.753 4.320 -0.000 0.000 0.280 246 K C 0.870 177.576 176.600 0.178 0.000 1.032 246 K CA 0.607 56.987 56.287 0.155 0.000 0.958 246 K CB -0.563 31.992 32.500 0.090 0.000 0.978 246 K HN 0.684 nan 8.250 nan 0.000 0.472 247 G N 2.291 111.149 108.800 0.096 0.000 2.137 247 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 247 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 247 G C -0.821 173.983 174.900 -0.161 0.000 1.002 247 G CA 0.370 45.445 45.100 -0.041 0.000 0.702 247 G HN 0.512 nan 8.290 nan 0.000 0.515 248 Y N -1.003 119.379 120.300 0.137 0.000 2.581 248 Y HA 0.727 5.277 4.550 -0.000 0.000 0.345 248 Y C 0.280 176.331 175.900 0.252 0.000 1.036 248 Y CA -1.113 57.085 58.100 0.163 0.000 1.042 248 Y CB 1.340 39.839 38.460 0.066 0.000 1.289 248 Y HN 0.369 nan 8.280 nan 0.000 0.471 249 W N -0.007 121.425 121.300 0.219 0.000 3.017 249 W HA 0.887 5.547 4.660 -0.000 0.000 0.341 249 W C -1.249 175.344 176.519 0.124 0.000 1.180 249 W CA -1.930 55.495 57.345 0.133 0.000 1.097 249 W CB 1.333 30.844 29.460 0.085 0.000 1.468 249 W HN 0.794 nan 8.180 nan 0.000 0.584 250 G N 1.636 110.542 108.800 0.178 0.000 2.544 250 G HA2 0.522 4.481 3.960 -0.000 0.000 0.313 250 G HA3 0.522 4.481 3.960 -0.000 0.000 0.313 250 G C -2.296 172.565 174.900 -0.066 0.000 1.316 250 G CA -0.837 44.219 45.100 -0.075 0.000 0.944 250 G HN 0.455 nan 8.290 nan 0.000 0.489 251 L N 3.286 124.311 121.223 -0.331 0.000 2.272 251 L HA 0.607 4.947 4.340 -0.000 0.000 0.289 251 L C -0.275 176.582 176.870 -0.023 0.000 1.032 251 L CA -0.688 54.069 54.840 -0.138 0.000 0.810 251 L CB 0.921 42.786 42.059 -0.322 0.000 1.205 251 L HN 0.422 nan 8.230 nan 0.000 0.422 252 I N 6.727 127.329 120.570 0.053 0.000 2.312 252 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 252 I C -0.232 175.907 176.117 0.037 0.000 1.031 252 I CA -0.083 61.240 61.300 0.039 0.000 1.293 252 I CB 1.187 39.213 38.000 0.045 0.000 1.403 252 I HN 0.621 nan 8.210 nan 0.000 0.484 253 I N 4.621 125.203 120.570 0.020 0.000 2.934 253 I HA 0.635 4.805 4.170 -0.000 0.000 0.306 253 I C 0.480 176.604 176.117 0.012 0.000 1.110 253 I CA -0.423 60.887 61.300 0.017 0.000 1.019 253 I CB 2.028 40.033 38.000 0.008 0.000 1.227 253 I HN 0.546 nan 8.210 nan 0.000 0.434 254 G N 3.394 112.200 108.800 0.010 0.000 2.651 254 G HA2 0.350 4.310 3.960 -0.000 0.000 0.260 254 G HA3 0.350 4.310 3.960 -0.000 0.000 0.260 254 G C -1.014 173.887 174.900 0.002 0.000 1.216 254 G CA -0.471 44.634 45.100 0.007 0.000 0.913 254 G HN 0.606 nan 8.290 nan 0.000 0.535 255 K N -0.509 119.892 120.400 0.001 0.000 2.259 255 K HA 0.277 4.597 4.320 -0.000 0.000 0.252 255 K C 1.342 177.941 176.600 -0.002 0.000 0.936 255 K CA -0.230 56.056 56.287 -0.002 0.000 0.810 255 K CB 1.934 34.433 32.500 -0.001 0.000 1.143 255 K HN 0.524 nan 8.250 nan 0.000 0.427 256 S N 0.467 116.164 115.700 -0.004 0.000 2.440 256 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 256 S C 1.497 176.096 174.600 -0.002 0.000 1.010 256 S CA 1.819 60.017 58.200 -0.003 0.000 0.972 256 S CB -0.328 62.869 63.200 -0.005 0.000 0.774 256 S HN 0.610 nan 8.310 nan 0.000 0.501 257 S N 3.139 118.838 115.700 -0.002 0.000 2.355 257 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 257 S C 2.036 176.636 174.600 0.000 0.000 1.031 257 S CA 1.173 59.372 58.200 -0.001 0.000 0.993 257 S CB -0.928 62.272 63.200 0.000 0.000 0.859 257 S HN 0.885 nan 8.310 nan 0.000 0.453 258 I N 0.291 120.862 120.570 0.000 0.000 2.703 258 I HA 0.364 4.534 4.170 -0.000 0.000 0.259 258 I C 2.356 178.472 176.117 -0.002 0.000 1.151 258 I CA 0.723 62.023 61.300 -0.000 0.000 1.470 258 I CB -1.143 36.857 38.000 0.001 0.000 1.112 258 I HN 0.227 nan 8.210 nan 0.000 0.437 259 G N 2.143 110.943 108.800 -0.001 0.000 2.586 259 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 259 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 259 G C 1.762 176.661 174.900 -0.002 0.000 1.216 259 G CA 1.868 46.968 45.100 -0.001 0.000 0.786 259 G HN 0.606 nan 8.290 nan 0.000 0.583 260 S N 0.089 115.788 115.700 -0.002 0.000 2.484 260 S HA -0.128 4.342 4.470 -0.000 0.000 0.250 260 S C 1.881 176.480 174.600 -0.002 0.000 0.995 260 S CA 1.968 60.167 58.200 -0.002 0.000 0.967 260 S CB -0.167 63.032 63.200 -0.001 0.000 0.752 260 S HN 0.386 nan 8.310 nan 0.000 0.517 261 K N 1.022 121.420 120.400 -0.003 0.000 2.393 261 K HA 0.323 4.643 4.320 -0.000 0.000 0.193 261 K C 1.084 177.680 176.600 -0.007 0.000 1.026 261 K CA 0.604 56.889 56.287 -0.004 0.000 1.064 261 K CB -0.260 32.237 32.500 -0.005 0.000 0.833 261 K HN 0.540 nan 8.250 nan 0.000 0.521 262 G N 0.742 109.538 108.800 -0.007 0.000 2.164 262 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.212 262 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.212 262 G C -0.571 174.322 174.900 -0.011 0.000 1.031 262 G CA -0.087 45.008 45.100 -0.008 0.000 0.730 262 G HN 0.170 nan 8.290 nan 0.000 0.501 263 L N 0.870 122.088 121.223 -0.009 0.000 2.298 263 L HA 0.485 4.824 4.340 -0.000 0.000 0.284 263 L C -0.387 176.480 176.870 -0.005 0.000 1.013 263 L CA -0.894 53.940 54.840 -0.010 0.000 0.824 263 L CB 1.502 43.555 42.059 -0.010 0.000 1.221 263 L HN 0.163 nan 8.230 nan 0.000 0.418 264 D N 2.214 122.612 120.400 -0.005 0.000 2.229 264 D HA 0.377 5.017 4.640 -0.000 0.000 0.249 264 D C -0.889 175.412 176.300 0.003 0.000 1.027 264 D CA -0.207 53.793 54.000 -0.000 0.000 0.923 264 D CB 2.358 43.158 40.800 -0.000 0.000 1.174 264 D HN 0.032 nan 8.370 nan 0.000 0.443 265 V N 3.816 123.734 119.914 0.007 0.000 2.370 265 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 265 V C -0.128 175.974 176.094 0.014 0.000 1.023 265 V CA -0.630 61.677 62.300 0.011 0.000 0.857 265 V CB 1.146 32.978 31.823 0.016 0.000 0.985 265 V HN 0.440 nan 8.190 nan 0.000 0.443 266 L N 3.758 124.988 121.223 0.011 0.000 2.397 266 L HA 0.913 5.253 4.340 -0.000 0.000 0.266 266 L C 1.152 178.031 176.870 0.014 0.000 1.040 266 L CA 1.358 56.205 54.840 0.011 0.000 0.800 266 L CB 0.930 42.992 42.059 0.005 0.000 1.324 266 L HN 0.837 nan 8.230 nan 0.000 0.469 267 G N 0.550 109.356 108.800 0.010 0.000 2.581 267 G HA2 0.121 4.080 3.960 -0.000 0.000 0.291 267 G HA3 0.121 4.080 3.960 -0.000 0.000 0.291 267 G C 0.626 175.545 174.900 0.032 0.000 1.277 267 G CA 0.304 45.410 45.100 0.009 0.000 0.959 267 G HN 1.825 nan 8.290 nan 0.000 0.554 268 G N -3.940 104.884 108.800 0.040 0.000 2.613 268 G HA2 0.243 4.203 3.960 -0.000 0.000 0.199 268 G HA3 0.243 4.203 3.960 -0.000 0.000 0.199 268 G C 0.083 175.076 174.900 0.156 0.000 0.991 268 G CA 0.581 45.733 45.100 0.086 0.000 0.756 268 G HN 1.757 nan 8.290 nan 0.000 0.515 269 V N 3.261 123.248 119.914 0.122 0.000 2.432 269 V HA 0.566 4.686 4.120 -0.000 0.000 0.275 269 V C 0.111 176.267 176.094 0.103 0.000 1.043 269 V CA -0.532 61.883 62.300 0.193 0.000 0.925 269 V CB 1.559 33.397 31.823 0.026 0.000 0.985 269 V HN 0.235 nan 8.190 nan 0.000 0.466 270 I N 4.136 124.830 120.570 0.206 0.000 2.405 270 I HA 0.339 4.508 4.170 -0.000 0.000 0.280 270 I C 0.264 176.499 176.117 0.196 0.000 1.027 270 I CA -0.479 60.874 61.300 0.088 0.000 1.161 270 I CB 1.045 39.115 38.000 0.116 0.000 1.300 270 I HN 0.584 nan 8.210 nan 0.000 0.463 271 D N 4.956 125.426 120.400 0.117 0.000 2.400 271 D HA -0.050 4.590 4.640 -0.000 0.000 0.238 271 D C 1.141 177.570 176.300 0.216 0.000 1.157 271 D CA 0.074 54.169 54.000 0.159 0.000 0.889 271 D CB 1.894 42.750 40.800 0.094 0.000 1.199 271 D HN 0.554 nan 8.370 nan 0.000 0.436 272 E N 1.512 121.834 120.200 0.204 0.000 2.118 272 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 272 E C 1.552 178.242 176.600 0.150 0.000 0.992 272 E CA 0.901 57.412 56.400 0.185 0.000 0.804 272 E CB -0.107 29.693 29.700 0.167 0.000 0.741 272 E HN 0.610 nan 8.360 nan 0.000 0.458 273 G N -0.303 108.579 108.800 0.137 0.000 3.262 273 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.228 273 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.228 273 G C -0.204 174.783 174.900 0.145 0.000 1.197 273 G CA -0.399 44.766 45.100 0.109 0.000 0.819 273 G HN 0.244 nan 8.290 nan 0.000 0.531 274 Y N 0.290 120.616 120.300 0.043 0.000 2.327 274 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 274 Y C 1.363 177.280 175.900 0.027 0.000 1.035 274 Y CA -0.857 57.264 58.100 0.036 0.000 1.165 274 Y CB 1.196 39.684 38.460 0.046 0.000 1.181 274 Y HN -0.006 nan 8.280 nan 0.000 0.494 275 R N 2.980 123.177 120.500 -0.506 0.000 2.316 275 R HA 0.267 4.607 4.340 -0.000 0.000 0.201 275 R C 1.064 177.038 176.300 -0.543 0.000 0.888 275 R CA 0.404 56.272 56.100 -0.386 0.000 1.041 275 R CB 0.387 30.565 30.300 -0.204 0.000 1.115 275 R HN 0.877 nan 8.270 nan 0.000 0.559 276 G N 0.005 108.222 108.800 -0.972 0.000 2.529 276 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.277 276 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.277 276 G C -0.670 174.025 174.900 -0.342 0.000 1.383 276 G CA -0.450 44.289 45.100 -0.602 0.000 1.050 276 G HN 0.155 nan 8.290 nan 0.000 0.526 277 E N -0.829 119.343 120.200 -0.047 0.000 2.338 277 E HA 0.131 4.481 4.350 -0.000 0.000 0.272 277 E C -0.202 176.547 176.600 0.249 0.000 1.029 277 E CA -0.227 56.221 56.400 0.081 0.000 0.872 277 E CB 0.652 30.387 29.700 0.058 0.000 1.015 277 E HN 0.181 nan 8.360 nan 0.000 0.417 278 I N 3.278 123.972 120.570 0.206 0.000 2.416 278 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 278 I C 0.753 176.932 176.117 0.103 0.000 1.051 278 I CA 0.172 61.587 61.300 0.191 0.000 1.375 278 I CB 1.158 39.241 38.000 0.139 0.000 1.407 278 I HN 0.438 nan 8.210 nan 0.000 0.516 279 G N 5.172 114.017 108.800 0.075 0.000 2.511 279 G HA2 0.666 4.626 3.960 -0.000 0.000 0.318 279 G HA3 0.666 4.626 3.960 -0.000 0.000 0.318 279 G C -1.323 173.593 174.900 0.027 0.000 1.210 279 G CA -0.410 44.718 45.100 0.047 0.000 0.969 279 G HN 0.328 nan 8.290 nan 0.000 0.484 280 V N 1.619 121.547 119.914 0.024 0.000 2.443 280 V HA 0.327 4.447 4.120 -0.000 0.000 0.293 280 V C -0.120 175.982 176.094 0.013 0.000 1.021 280 V CA -0.520 61.791 62.300 0.018 0.000 0.848 280 V CB 1.323 33.159 31.823 0.021 0.000 0.998 280 V HN 0.605 nan 8.190 nan 0.000 0.424 281 I N 5.621 126.196 120.570 0.009 0.000 2.416 281 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 281 I C 0.004 176.125 176.117 0.005 0.000 1.051 281 I CA 0.341 61.645 61.300 0.006 0.000 1.375 281 I CB 0.962 38.963 38.000 0.003 0.000 1.407 281 I HN 0.546 nan 8.210 nan 0.000 0.516 282 M N 7.226 126.827 119.600 0.002 0.000 2.457 282 M HA 0.605 5.085 4.480 -0.000 0.000 0.300 282 M C -1.401 174.895 176.300 -0.007 0.000 1.141 282 M CA -0.408 54.891 55.300 -0.002 0.000 0.901 282 M CB 2.479 35.078 32.600 -0.002 0.000 1.687 282 M HN 0.372 nan 8.290 nan 0.000 0.449 283 I N 1.546 122.110 120.570 -0.009 0.000 2.646 283 I HA 0.429 4.599 4.170 -0.000 0.000 0.299 283 I C -0.454 175.651 176.117 -0.020 0.000 1.036 283 I CA -0.619 60.672 61.300 -0.014 0.000 1.074 283 I CB 2.046 40.040 38.000 -0.010 0.000 1.258 283 I HN 0.643 nan 8.210 nan 0.000 0.430 284 N N 3.572 122.255 118.700 -0.029 0.000 2.678 284 N HA 0.291 5.031 4.740 -0.000 0.000 0.231 284 N C 0.303 175.797 175.510 -0.026 0.000 1.038 284 N CA -0.510 52.519 53.050 -0.036 0.000 0.932 284 N CB 0.884 39.336 38.487 -0.059 0.000 1.176 284 N HN 0.640 nan 8.380 nan 0.000 0.511 285 V N 1.237 121.141 119.914 -0.018 0.000 3.416 285 V HA 0.144 4.264 4.120 -0.000 0.000 0.334 285 V C 0.865 176.951 176.094 -0.013 0.000 1.271 285 V CA -0.255 62.037 62.300 -0.013 0.000 1.274 285 V CB -1.259 30.558 31.823 -0.009 0.000 1.153 285 V HN 0.501 nan 8.190 nan 0.000 0.433 286 S N 0.457 116.147 115.700 -0.017 0.000 2.745 286 S HA 0.535 5.005 4.470 -0.000 0.000 0.292 286 S C 0.811 175.402 174.600 -0.014 0.000 1.127 286 S CA -0.879 57.313 58.200 -0.015 0.000 1.007 286 S CB 1.907 65.096 63.200 -0.017 0.000 1.165 286 S HN 0.329 nan 8.310 nan 0.000 0.544 287 R N -0.041 120.453 120.500 -0.011 0.000 2.335 287 R HA 0.275 4.615 4.340 -0.000 0.000 0.210 287 R C 0.112 176.408 176.300 -0.007 0.000 0.892 287 R CA 0.062 56.158 56.100 -0.008 0.000 1.048 287 R CB -0.154 30.144 30.300 -0.003 0.000 1.067 287 R HN 0.664 nan 8.270 nan 0.000 0.524 288 K N 1.880 122.274 120.400 -0.010 0.000 2.183 288 K HA 0.152 4.472 4.320 -0.000 0.000 0.274 288 K C -0.080 176.505 176.600 -0.025 0.000 1.009 288 K CA -0.124 56.158 56.287 -0.008 0.000 0.888 288 K CB 1.449 33.947 32.500 -0.003 0.000 1.078 288 K HN -0.150 nan 8.250 nan 0.000 0.459 289 S N 4.259 119.945 115.700 -0.023 0.000 2.600 289 S HA 0.391 4.861 4.470 -0.000 0.000 0.265 289 S C -0.005 174.535 174.600 -0.099 0.000 1.325 289 S CA -0.401 57.748 58.200 -0.086 0.000 1.002 289 S CB 0.219 63.401 63.200 -0.030 0.000 0.921 289 S HN 0.570 nan 8.310 nan 0.000 0.554 290 I N 1.303 121.731 120.570 -0.237 0.000 2.913 290 I HA 0.322 4.492 4.170 -0.000 0.000 0.302 290 I C -0.655 175.384 176.117 -0.129 0.000 1.246 290 I CA -0.739 60.489 61.300 -0.121 0.000 1.010 290 I CB 2.697 40.651 38.000 -0.076 0.000 1.259 290 I HN 0.542 nan 8.210 nan 0.000 0.434 291 T N 4.953 119.540 114.554 0.055 0.000 2.908 291 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 291 T C -0.737 173.998 174.700 0.058 0.000 1.034 291 T CA -0.569 61.610 62.100 0.132 0.000 1.010 291 T CB 1.914 70.906 68.868 0.207 0.000 1.068 291 T HN 0.225 nan 8.240 nan 0.000 0.481 292 L N 2.983 124.236 121.223 0.051 0.000 2.376 292 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 292 L C -0.060 176.831 176.870 0.033 0.000 0.987 292 L CA -0.846 54.013 54.840 0.031 0.000 0.828 292 L CB 1.567 43.638 42.059 0.020 0.000 1.249 292 L HN 0.410 nan 8.230 nan 0.000 0.409 293 M N 1.508 121.124 119.600 0.027 0.000 2.157 293 M HA 0.204 4.684 4.480 -0.000 0.000 0.304 293 M C 0.388 176.701 176.300 0.021 0.000 1.171 293 M CA 0.024 55.339 55.300 0.024 0.000 1.157 293 M CB 0.243 32.854 32.600 0.020 0.000 1.403 293 M HN 0.537 nan 8.290 nan 0.000 0.473 294 E N 0.780 120.991 120.200 0.018 0.000 2.373 294 E HA 0.109 4.459 4.350 -0.000 0.000 0.267 294 E C -0.158 176.451 176.600 0.014 0.000 1.032 294 E CA 0.022 56.431 56.400 0.016 0.000 0.889 294 E CB 0.450 30.159 29.700 0.014 0.000 0.984 294 E HN 0.526 nan 8.360 nan 0.000 0.425 295 R N 1.195 121.704 120.500 0.014 0.000 3.919 295 R HA -0.220 4.120 4.340 -0.000 0.000 0.412 295 R C 0.031 176.340 176.300 0.014 0.000 1.102 295 R CA 0.935 57.043 56.100 0.013 0.000 1.082 295 R CB -1.754 28.552 30.300 0.011 0.000 1.671 295 R HN 0.747 nan 8.270 nan 0.000 0.540 296 Q N 2.118 121.926 119.800 0.015 0.000 2.299 296 Q HA 0.232 4.572 4.340 -0.000 0.000 0.246 296 Q C -0.648 175.361 176.000 0.015 0.000 0.935 296 Q CA -0.315 55.497 55.803 0.014 0.000 0.887 296 Q CB 0.875 29.622 28.738 0.015 0.000 1.223 296 Q HN 0.019 nan 8.270 nan 0.000 0.439 297 K N 4.564 124.972 120.400 0.013 0.000 2.349 297 K HA 0.121 4.440 4.320 -0.000 0.000 0.289 297 K C 0.520 177.128 176.600 0.013 0.000 1.064 297 K CA 0.071 56.366 56.287 0.014 0.000 0.947 297 K CB 0.366 32.873 32.500 0.012 0.000 1.007 297 K HN 0.648 nan 8.250 nan 0.000 0.478 298 I N -1.117 119.462 120.570 0.016 0.000 3.718 298 I HA 0.285 4.455 4.170 -0.000 0.000 0.297 298 I C 0.655 176.780 176.117 0.014 0.000 1.220 298 I CA -0.185 61.123 61.300 0.014 0.000 1.381 298 I CB 0.529 38.538 38.000 0.015 0.000 1.238 298 I HN 0.381 nan 8.210 nan 0.000 0.448 299 A N 0.582 123.413 122.820 0.019 0.000 2.566 299 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 299 A C -1.338 176.261 177.584 0.023 0.000 1.278 299 A CA -0.491 51.557 52.037 0.020 0.000 0.711 299 A CB 1.637 20.651 19.000 0.023 0.000 1.332 299 A HN 0.284 nan 8.150 nan 0.000 0.478 300 Q N -0.601 119.214 119.800 0.024 0.000 2.309 300 Q HA 0.577 4.917 4.340 -0.000 0.000 0.273 300 Q C -2.336 173.685 176.000 0.035 0.000 1.040 300 Q CA -0.612 55.206 55.803 0.026 0.000 0.834 300 Q CB 2.242 30.980 28.738 -0.001 0.000 1.345 300 Q HN 0.775 nan 8.270 nan 0.000 0.414 301 L N 4.967 126.236 121.223 0.077 0.000 2.305 301 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 301 L C -1.647 175.274 176.870 0.085 0.000 1.013 301 L CA -0.138 54.753 54.840 0.085 0.000 0.819 301 L CB 1.226 43.358 42.059 0.122 0.000 1.227 301 L HN 0.623 nan 8.230 nan 0.000 0.417 302 I N 5.898 126.451 120.570 -0.029 0.000 2.433 302 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 302 I C -0.455 175.559 176.117 -0.171 0.000 1.001 302 I CA -0.584 60.661 61.300 -0.092 0.000 1.119 302 I CB 1.867 39.782 38.000 -0.141 0.000 1.289 302 I HN 0.486 nan 8.210 nan 0.000 0.438 303 I N 6.942 127.437 120.570 -0.124 0.000 2.325 303 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 303 I C -0.468 175.529 176.117 -0.200 0.000 1.019 303 I CA -0.253 60.943 61.300 -0.174 0.000 1.302 303 I CB 0.734 38.654 38.000 -0.132 0.000 1.401 303 I HN 0.323 nan 8.210 nan 0.000 0.485 304 L N 7.954 128.967 121.223 -0.350 0.000 2.333 304 L HA 0.580 4.919 4.340 -0.000 0.000 0.263 304 L C -2.482 174.429 176.870 0.069 0.000 1.014 304 L CA -2.005 52.695 54.840 -0.233 0.000 0.820 304 L CB 2.559 44.289 42.059 -0.549 0.000 1.352 304 L HN 0.342 nan 8.230 nan 0.000 0.421 305 P HA 0.072 nan 4.420 nan 0.000 0.276 305 P C -0.941 176.522 177.300 0.272 0.000 1.235 305 P CA -0.449 62.675 63.100 0.039 0.000 0.772 305 P CB 0.830 32.506 31.700 -0.039 0.000 0.871 306 C N 3.627 123.064 119.300 0.227 0.000 2.295 306 C HA 0.661 5.121 4.460 -0.000 0.000 0.331 306 C C 0.193 175.220 174.990 0.061 0.000 1.280 306 C CA -0.948 58.191 59.018 0.203 0.000 1.746 306 C CB -0.326 27.535 27.740 0.201 0.000 2.328 306 C HN 0.637 nan 8.230 nan 0.000 0.521 307 K N 4.452 124.876 120.400 0.041 0.000 2.293 307 K HA 0.326 4.646 4.320 -0.000 0.000 0.267 307 K C -0.374 176.249 176.600 0.038 0.000 1.010 307 K CA -0.136 56.168 56.287 0.030 0.000 0.875 307 K CB 0.392 32.900 32.500 0.014 0.000 1.106 307 K HN 0.981 nan 8.250 nan 0.000 0.450 308 H N 4.304 123.355 119.070 -0.032 0.000 2.562 308 H HA 0.274 4.829 4.556 -0.000 0.000 0.314 308 H C -1.085 174.226 175.328 -0.027 0.000 1.079 308 H CA -0.120 55.908 56.048 -0.033 0.000 1.349 308 H CB 1.084 30.830 29.762 -0.027 0.000 1.432 308 H HN 0.745 nan 8.280 nan 0.000 0.479 309 E N 3.893 123.823 120.200 -0.451 0.000 2.288 309 E HA 0.166 4.516 4.350 -0.000 0.000 0.268 309 E C -0.440 175.929 176.600 -0.386 0.000 0.885 309 E CA -1.107 55.123 56.400 -0.283 0.000 0.767 309 E CB 3.142 32.748 29.700 -0.156 0.000 1.220 309 E HN 0.507 nan 8.360 nan 0.000 0.427 310 V N 0.283 120.087 119.914 -0.183 0.000 2.649 310 V HA 0.312 4.432 4.120 -0.000 0.000 0.292 310 V C -0.218 175.816 176.094 -0.100 0.000 1.055 310 V CA -0.718 61.511 62.300 -0.119 0.000 1.023 310 V CB 0.480 32.289 31.823 -0.025 0.000 0.992 310 V HN 0.399 nan 8.190 nan 0.000 0.480 311 L N 5.076 126.248 121.223 -0.086 0.000 2.281 311 L HA 0.473 4.813 4.340 -0.000 0.000 0.285 311 L C 0.411 177.256 176.870 -0.040 0.000 1.074 311 L CA 0.497 55.298 54.840 -0.065 0.000 0.817 311 L CB 0.633 42.655 42.059 -0.062 0.000 1.168 311 L HN 0.839 nan 8.230 nan 0.000 0.434 312 E N 2.945 123.124 120.200 -0.035 0.000 2.141 312 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 312 E C -0.871 175.716 176.600 -0.021 0.000 0.883 312 E CA -0.903 55.482 56.400 -0.024 0.000 0.744 312 E CB 1.440 31.127 29.700 -0.021 0.000 1.150 312 E HN 0.314 nan 8.360 nan 0.000 0.420 313 Q N 1.915 121.704 119.800 -0.018 0.000 2.315 313 Q HA 0.360 4.700 4.340 -0.000 0.000 0.289 313 Q C -0.083 175.908 176.000 -0.014 0.000 1.044 313 Q CA 0.834 56.628 55.803 -0.016 0.000 0.920 313 Q CB 0.793 29.523 28.738 -0.013 0.000 1.214 313 Q HN 0.739 nan 8.270 nan 0.000 0.392 314 G N 2.374 111.166 108.800 -0.013 0.000 2.494 314 G HA2 0.382 4.342 3.960 -0.000 0.000 0.308 314 G HA3 0.382 4.342 3.960 -0.000 0.000 0.308 314 G C -1.648 173.245 174.900 -0.011 0.000 1.263 314 G CA -0.890 44.203 45.100 -0.011 0.000 0.840 314 G HN 0.490 nan 8.290 nan 0.000 0.479 315 K N -0.090 120.304 120.400 -0.010 0.000 2.244 315 K HA 0.649 4.969 4.320 -0.000 0.000 0.260 315 K C -0.551 176.043 176.600 -0.010 0.000 0.951 315 K CA -0.435 55.846 56.287 -0.009 0.000 0.826 315 K CB 1.927 34.422 32.500 -0.008 0.000 1.108 315 K HN 0.288 nan 8.250 nan 0.000 0.433 316 V N 5.501 125.409 119.914 -0.010 0.000 2.432 316 V HA 0.131 4.251 4.120 -0.000 0.000 0.271 316 V C 0.342 176.430 176.094 -0.008 0.000 1.046 316 V CA -0.753 61.541 62.300 -0.010 0.000 0.945 316 V CB 0.951 32.767 31.823 -0.012 0.000 0.992 316 V HN 0.583 nan 8.190 nan 0.000 0.471 317 V N 0.000 119.909 119.914 -0.008 0.000 2.409 317 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 317 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 317 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556