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 1f7p_1_B DATA FIRST_RESID 201 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKV 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 0.000 176.251 176.300 -0.081 0.000 1.140 201 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 201 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 202 I N 6.083 126.617 120.570 -0.059 0.000 2.416 202 I HA 0.407 4.582 4.170 0.008 0.000 0.288 202 I C 0.091 176.173 176.117 -0.059 0.000 1.051 202 I CA -0.168 61.102 61.300 -0.049 0.000 1.375 202 I CB 0.020 38.000 38.000 -0.033 0.000 1.407 202 I HN 0.698 nan 8.210 nan 0.000 0.516 203 I N 2.544 123.079 120.570 -0.058 0.000 3.002 203 I HA 0.696 4.871 4.170 0.008 0.000 0.310 203 I C -0.632 175.460 176.117 -0.040 0.000 1.087 203 I CA -0.819 60.447 61.300 -0.058 0.000 1.017 203 I CB 2.729 40.684 38.000 -0.076 0.000 1.226 203 I HN 0.568 nan 8.210 nan 0.000 0.443 204 E N 2.645 122.824 120.200 -0.035 0.000 2.265 204 E HA 0.624 4.979 4.350 0.008 0.000 0.262 204 E C -0.530 176.057 176.600 -0.021 0.000 0.889 204 E CA -0.406 55.977 56.400 -0.027 0.000 0.789 204 E CB 1.749 31.431 29.700 -0.029 0.000 1.221 204 E HN 1.245 nan 8.360 nan 0.000 0.414 205 G N 3.354 112.145 108.800 -0.016 0.000 2.408 205 G HA2 -0.070 3.895 3.960 0.008 0.000 0.682 205 G HA3 -0.070 3.895 3.960 0.008 0.000 0.682 205 G C -0.861 174.035 174.900 -0.007 0.000 1.303 205 G CA -0.171 44.923 45.100 -0.009 0.000 0.966 205 G HN 0.630 nan 8.290 nan 0.000 0.560 206 D N -1.443 118.957 120.400 -0.001 0.000 2.819 206 D HA 0.401 5.045 4.640 0.008 0.000 0.326 206 D C 1.190 177.496 176.300 0.009 0.000 1.408 206 D CA 0.719 54.721 54.000 0.003 0.000 0.811 206 D CB 0.297 41.100 40.800 0.004 0.000 1.148 206 D HN 1.138 nan 8.370 nan 0.000 0.457 207 G N 0.402 109.208 108.800 0.010 0.000 3.434 207 G HA2 0.368 4.333 3.960 0.008 0.000 0.258 207 G HA3 0.368 4.333 3.960 0.008 0.000 0.258 207 G C 0.097 175.010 174.900 0.022 0.000 1.128 207 G CA -0.274 44.836 45.100 0.016 0.000 0.792 207 G HN 0.402 nan 8.290 nan 0.000 0.539 208 I N -0.097 120.485 120.570 0.020 0.000 2.802 208 I HA 0.571 4.745 4.170 0.008 0.000 0.298 208 I C -1.560 174.584 176.117 0.045 0.000 1.176 208 I CA -1.275 60.044 61.300 0.033 0.000 1.025 208 I CB 2.442 40.446 38.000 0.007 0.000 1.243 208 I HN -0.201 nan 8.210 nan 0.000 0.424 209 L N 5.193 126.466 121.223 0.083 0.000 2.354 209 L HA 0.515 4.860 4.340 0.008 0.000 0.269 209 L C -0.177 176.795 176.870 0.170 0.000 1.005 209 L CA -0.874 54.019 54.840 0.088 0.000 0.819 209 L CB 1.617 43.712 42.059 0.059 0.000 1.311 209 L HN 0.555 nan 8.230 nan 0.000 0.423 210 D N 1.776 122.263 120.400 0.144 0.000 2.349 210 D HA 0.176 4.820 4.640 0.008 0.000 0.239 210 D C -0.427 175.938 176.300 0.108 0.000 1.315 210 D CA 0.315 54.439 54.000 0.207 0.000 0.937 210 D CB 0.906 41.773 40.800 0.111 0.000 1.133 210 D HN 0.566 nan 8.370 nan 0.000 0.489 211 K N -0.609 119.798 120.400 0.011 0.000 2.536 211 K HA 0.497 4.822 4.320 0.008 0.000 0.269 211 K C -0.608 175.920 176.600 -0.120 0.000 0.965 211 K CA -0.909 55.290 56.287 -0.147 0.000 0.860 211 K CB 1.772 34.013 32.500 -0.432 0.000 1.423 211 K HN 0.146 nan 8.250 nan 0.000 0.438 212 R N 0.261 120.694 120.500 -0.111 0.000 2.707 212 R HA 0.070 4.415 4.340 0.008 0.000 0.270 212 R C 1.031 177.271 176.300 -0.099 0.000 1.083 212 R CA 0.086 56.137 56.100 -0.081 0.000 1.182 212 R CB 0.863 31.125 30.300 -0.064 0.000 1.084 212 R HN 0.817 nan 8.270 nan 0.000 0.528 213 S N 0.715 116.374 115.700 -0.068 0.000 2.447 213 S HA -0.103 4.372 4.470 0.008 0.000 0.233 213 S C 0.801 175.359 174.600 -0.070 0.000 1.006 213 S CA 1.307 59.468 58.200 -0.065 0.000 0.957 213 S CB 0.067 63.242 63.200 -0.041 0.000 0.773 213 S HN 0.516 nan 8.310 nan 0.000 0.507 214 E N 1.241 121.402 120.200 -0.066 0.000 2.489 214 E HA 0.176 4.530 4.350 0.008 0.000 0.193 214 E C -0.184 176.370 176.600 -0.077 0.000 1.057 214 E CA 0.111 56.475 56.400 -0.060 0.000 0.866 214 E CB -0.024 29.649 29.700 -0.046 0.000 0.916 214 E HN 0.437 nan 8.360 nan 0.000 0.500 215 D N -0.539 119.796 120.400 -0.108 0.000 2.312 215 D HA 0.337 4.982 4.640 0.008 0.000 0.248 215 D C 0.649 176.850 176.300 -0.165 0.000 1.086 215 D CA -0.032 53.885 54.000 -0.138 0.000 0.948 215 D CB 1.548 42.238 40.800 -0.183 0.000 1.162 215 D HN 0.047 nan 8.370 nan 0.000 0.446 216 A N 0.824 123.549 122.820 -0.157 0.000 1.993 216 A HA 0.477 4.802 4.320 0.008 0.000 0.207 216 A C 0.927 178.392 177.584 -0.199 0.000 1.224 216 A CA 0.896 52.844 52.037 -0.147 0.000 0.749 216 A CB 0.101 19.045 19.000 -0.094 0.000 0.884 216 A HN 0.493 nan 8.150 nan 0.000 0.467 217 G N -1.918 106.753 108.800 -0.216 0.000 2.605 217 G HA2 0.532 4.497 3.960 0.008 0.000 0.296 217 G HA3 0.532 4.497 3.960 0.008 0.000 0.296 217 G C -1.468 173.260 174.900 -0.287 0.000 1.304 217 G CA -0.602 44.375 45.100 -0.205 0.000 0.941 217 G HN 0.090 nan 8.290 nan 0.000 0.475 218 Y N 0.780 121.055 120.300 -0.041 0.000 2.341 218 Y HA 0.297 4.851 4.550 0.006 0.000 0.340 218 Y C 0.296 176.183 175.900 -0.022 0.000 0.997 218 Y CA -0.841 57.241 58.100 -0.030 0.000 1.149 218 Y CB 0.974 39.416 38.460 -0.031 0.000 1.171 218 Y HN 0.294 nan 8.280 nan 0.000 0.494 219 D N 3.193 123.650 120.400 0.095 0.000 2.423 219 D HA 0.171 4.816 4.640 0.008 0.000 0.238 219 D C -0.508 175.833 176.300 0.069 0.000 1.142 219 D CA 0.333 54.368 54.000 0.059 0.000 0.884 219 D CB 0.742 41.561 40.800 0.031 0.000 1.199 219 D HN 0.427 nan 8.370 nan 0.000 0.438 220 L N 2.432 123.684 121.223 0.049 0.000 2.313 220 L HA 0.382 4.727 4.340 0.008 0.000 0.283 220 L C -0.118 176.771 176.870 0.031 0.000 1.013 220 L CA -0.765 54.100 54.840 0.042 0.000 0.816 220 L CB 0.964 43.048 42.059 0.041 0.000 1.236 220 L HN 0.107 nan 8.230 nan 0.000 0.419 221 L N 2.354 123.594 121.223 0.028 0.000 2.399 221 L HA 0.656 5.001 4.340 0.008 0.000 0.265 221 L C 0.518 177.402 176.870 0.023 0.000 1.089 221 L CA -0.695 54.159 54.840 0.023 0.000 0.802 221 L CB 1.296 43.367 42.059 0.021 0.000 1.180 221 L HN 0.623 nan 8.230 nan 0.000 0.454 222 A N 0.767 123.600 122.820 0.020 0.000 2.328 222 A HA 0.561 4.886 4.320 0.008 0.000 0.284 222 A C 0.813 178.408 177.584 0.020 0.000 1.160 222 A CA 0.097 52.146 52.037 0.021 0.000 0.818 222 A CB 1.056 20.068 19.000 0.021 0.000 1.087 222 A HN 0.927 nan 8.150 nan 0.000 0.504 223 A N 2.488 125.321 122.820 0.021 0.000 2.067 223 A HA 0.204 4.528 4.320 0.008 0.000 0.217 223 A C 0.991 178.586 177.584 0.018 0.000 1.156 223 A CA 1.534 53.582 52.037 0.018 0.000 0.683 223 A CB -0.202 18.809 19.000 0.019 0.000 0.808 223 A HN 0.894 nan 8.150 nan 0.000 0.455 224 K N -0.681 119.731 120.400 0.020 0.000 2.522 224 K HA 0.488 4.813 4.320 0.008 0.000 0.275 224 K C -1.011 175.603 176.600 0.024 0.000 1.006 224 K CA -0.785 55.514 56.287 0.020 0.000 0.890 224 K CB 1.002 33.514 32.500 0.020 0.000 1.475 224 K HN 0.008 nan 8.250 nan 0.000 0.441 225 E N 1.604 121.820 120.200 0.025 0.000 2.360 225 E HA 0.160 4.514 4.350 0.008 0.000 0.269 225 E C -0.700 175.926 176.600 0.044 0.000 1.022 225 E CA -0.553 55.867 56.400 0.033 0.000 0.887 225 E CB 0.594 30.312 29.700 0.031 0.000 0.990 225 E HN 0.370 nan 8.360 nan 0.000 0.426 226 I N 4.063 124.665 120.570 0.053 0.000 2.498 226 I HA 0.199 4.374 4.170 0.008 0.000 0.290 226 I C -0.730 175.448 176.117 0.101 0.000 1.032 226 I CA -0.675 60.663 61.300 0.063 0.000 1.073 226 I CB 1.326 39.347 38.000 0.036 0.000 1.251 226 I HN 0.653 nan 8.210 nan 0.000 0.426 227 H N 6.415 125.489 119.070 0.007 0.000 2.539 227 H HA 0.658 5.216 4.556 0.004 0.000 0.332 227 H C -1.496 173.836 175.328 0.006 0.000 1.031 227 H CA -0.328 55.723 56.048 0.006 0.000 1.206 227 H CB 1.216 30.981 29.762 0.005 0.000 1.446 227 H HN 0.458 nan 8.280 nan 0.000 0.496 228 L N 6.943 127.928 121.223 -0.396 0.000 2.319 228 L HA 0.336 4.681 4.340 0.008 0.000 0.281 228 L C -0.379 176.282 176.870 -0.349 0.000 1.005 228 L CA -0.690 53.990 54.840 -0.266 0.000 0.828 228 L CB 1.426 43.404 42.059 -0.136 0.000 1.227 228 L HN 0.473 nan 8.230 nan 0.000 0.415 229 L N 4.074 125.164 121.223 -0.223 0.000 2.476 229 L HA 0.293 4.638 4.340 0.008 0.000 0.255 229 L C -1.993 174.825 176.870 -0.086 0.000 1.218 229 L CA -1.622 53.137 54.840 -0.134 0.000 0.819 229 L CB 0.241 42.281 42.059 -0.031 0.000 1.119 229 L HN 0.295 nan 8.230 nan 0.000 0.485 230 P HA 0.032 nan 4.420 nan 0.000 0.263 230 P C 0.513 177.798 177.300 -0.026 0.000 1.195 230 P CA 0.901 63.979 63.100 -0.036 0.000 0.762 230 P CB 0.597 32.284 31.700 -0.021 0.000 0.799 231 G N 1.851 110.636 108.800 -0.025 0.000 2.162 231 G HA2 -0.281 3.683 3.960 0.008 0.000 0.260 231 G HA3 -0.281 3.683 3.960 0.008 0.000 0.260 231 G C 0.154 175.043 174.900 -0.017 0.000 0.976 231 G CA -0.048 45.042 45.100 -0.017 0.000 0.655 231 G HN 0.600 nan 8.290 nan 0.000 0.533 232 E N -0.012 120.173 120.200 -0.025 0.000 2.301 232 E HA 0.545 4.900 4.350 0.008 0.000 0.275 232 E C -0.053 176.536 176.600 -0.019 0.000 1.030 232 E CA -0.648 55.740 56.400 -0.021 0.000 0.852 232 E CB 1.207 30.889 29.700 -0.029 0.000 1.060 232 E HN 0.148 nan 8.360 nan 0.000 0.401 233 V N 4.398 124.306 119.914 -0.010 0.000 2.555 233 V HA 0.502 4.627 4.120 0.008 0.000 0.302 233 V C -0.334 175.759 176.094 -0.002 0.000 1.038 233 V CA -0.659 61.637 62.300 -0.006 0.000 0.887 233 V CB 1.697 33.519 31.823 -0.003 0.000 0.991 233 V HN 0.686 nan 8.190 nan 0.000 0.434 234 K N 2.421 122.822 120.400 0.000 0.000 2.546 234 K HA 0.611 4.936 4.320 0.008 0.000 0.264 234 K C -1.717 174.889 176.600 0.010 0.000 0.937 234 K CA -0.774 55.517 56.287 0.007 0.000 0.833 234 K CB 2.863 35.368 32.500 0.008 0.000 1.378 234 K HN 0.384 nan 8.250 nan 0.000 0.432 235 V N 3.669 123.591 119.914 0.015 0.000 2.432 235 V HA 0.355 4.480 4.120 0.008 0.000 0.275 235 V C 0.035 176.142 176.094 0.022 0.000 1.043 235 V CA -0.544 61.767 62.300 0.019 0.000 0.925 235 V CB 0.795 32.631 31.823 0.022 0.000 0.985 235 V HN 0.560 nan 8.190 nan 0.000 0.466 236 I N 7.942 128.526 120.570 0.023 0.000 2.312 236 I HA 0.349 4.523 4.170 0.008 0.000 0.290 236 I C -2.059 174.075 176.117 0.029 0.000 1.008 236 I CA -1.942 59.373 61.300 0.024 0.000 1.226 236 I CB 2.017 40.029 38.000 0.021 0.000 1.371 236 I HN 0.440 nan 8.210 nan 0.000 0.468 237 P HA 0.102 nan 4.420 nan 0.000 0.275 237 P C 0.257 177.576 177.300 0.031 0.000 1.228 237 P CA -0.088 63.032 63.100 0.034 0.000 0.786 237 P CB 1.374 33.092 31.700 0.030 0.000 0.927 238 T N -2.993 111.582 114.554 0.035 0.000 2.955 238 T HA 0.292 4.646 4.350 0.008 0.000 0.251 238 T C 1.301 176.015 174.700 0.024 0.000 1.002 238 T CA 0.651 62.769 62.100 0.030 0.000 0.970 238 T CB -0.712 68.177 68.868 0.035 0.000 1.091 238 T HN 0.611 nan 8.240 nan 0.000 0.495 239 G N 1.107 109.922 108.800 0.025 0.000 2.160 239 G HA2 -0.168 3.797 3.960 0.008 0.000 0.251 239 G HA3 -0.168 3.797 3.960 0.008 0.000 0.251 239 G C 0.059 174.965 174.900 0.010 0.000 1.008 239 G CA 0.237 45.347 45.100 0.016 0.000 0.724 239 G HN 1.240 nan 8.290 nan 0.000 0.514 240 V N -0.418 119.506 119.914 0.016 0.000 2.448 240 V HA 0.803 4.928 4.120 0.008 0.000 0.295 240 V C -0.116 175.984 176.094 0.009 0.000 1.025 240 V CA -0.955 61.348 62.300 0.006 0.000 0.859 240 V CB 1.461 33.287 31.823 0.004 0.000 0.988 240 V HN 0.273 nan 8.190 nan 0.000 0.431 241 K N 6.264 126.655 120.400 -0.015 0.000 2.207 241 K HA 0.835 5.160 4.320 0.008 0.000 0.255 241 K C -1.313 175.267 176.600 -0.033 0.000 0.941 241 K CA -0.648 55.618 56.287 -0.035 0.000 0.825 241 K CB 1.995 34.457 32.500 -0.064 0.000 1.119 241 K HN 0.684 nan 8.250 nan 0.000 0.430 242 L N -1.564 119.644 121.223 -0.025 0.000 2.469 242 L HA 0.602 4.947 4.340 0.008 0.000 0.256 242 L C -0.924 175.937 176.870 -0.015 0.000 1.006 242 L CA -0.927 53.895 54.840 -0.030 0.000 0.832 242 L CB 1.513 43.546 42.059 -0.043 0.000 1.421 242 L HN 0.524 nan 8.230 nan 0.000 0.410 243 M N 2.779 122.366 119.600 -0.022 0.000 2.103 243 M HA 0.472 4.957 4.480 0.008 0.000 0.350 243 M C -1.010 175.295 176.300 0.009 0.000 1.100 243 M CA -0.429 54.870 55.300 -0.002 0.000 1.042 243 M CB 0.900 33.495 32.600 -0.009 0.000 1.368 243 M HN 0.565 nan 8.290 nan 0.000 0.404 244 L N 6.174 127.425 121.223 0.046 0.000 2.490 244 L HA 0.175 4.519 4.340 0.008 0.000 0.274 244 L C -1.570 175.351 176.870 0.084 0.000 1.201 244 L CA -1.422 53.458 54.840 0.066 0.000 0.869 244 L CB -0.136 42.000 42.059 0.129 0.000 1.123 244 L HN 0.361 nan 8.230 nan 0.000 0.484 245 P HA -0.009 nan 4.420 nan 0.000 0.271 245 P C -0.865 176.567 177.300 0.220 0.000 1.244 245 P CA -0.461 62.714 63.100 0.124 0.000 0.793 245 P CB 0.604 32.344 31.700 0.067 0.000 0.984 246 K N 0.289 120.803 120.400 0.190 0.000 2.383 246 K HA 0.294 4.619 4.320 0.008 0.000 0.286 246 K C 0.896 177.587 176.600 0.152 0.000 1.051 246 K CA 0.691 57.068 56.287 0.149 0.000 0.974 246 K CB -0.609 31.945 32.500 0.089 0.000 0.968 246 K HN 0.819 nan 8.250 nan 0.000 0.475 247 G N 3.279 112.119 108.800 0.068 0.000 2.141 247 G HA2 -0.242 3.722 3.960 0.008 0.000 0.231 247 G HA3 -0.242 3.722 3.960 0.008 0.000 0.231 247 G C -0.945 173.769 174.900 -0.310 0.000 0.984 247 G CA -0.125 44.900 45.100 -0.125 0.000 0.660 247 G HN 0.590 nan 8.290 nan 0.000 0.525 248 Y N -0.438 119.946 120.300 0.140 0.000 2.524 248 Y HA 0.698 5.253 4.550 0.008 0.000 0.347 248 Y C 0.281 176.315 175.900 0.222 0.000 1.005 248 Y CA -1.350 56.841 58.100 0.152 0.000 1.025 248 Y CB 1.203 39.688 38.460 0.041 0.000 1.275 248 Y HN 0.352 nan 8.280 nan 0.000 0.460 249 W N 0.393 121.807 121.300 0.190 0.000 2.762 249 W HA 0.906 5.570 4.660 0.008 0.000 0.355 249 W C -0.959 175.629 176.519 0.115 0.000 1.124 249 W CA -2.047 55.369 57.345 0.118 0.000 1.141 249 W CB 1.313 30.815 29.460 0.069 0.000 1.432 249 W HN 0.788 nan 8.180 nan 0.000 0.586 250 G N 1.713 110.592 108.800 0.131 0.000 2.478 250 G HA2 0.513 4.478 3.960 0.008 0.000 0.317 250 G HA3 0.513 4.478 3.960 0.008 0.000 0.317 250 G C -2.238 172.634 174.900 -0.048 0.000 1.259 250 G CA -0.804 44.244 45.100 -0.086 0.000 0.933 250 G HN 0.438 nan 8.290 nan 0.000 0.478 251 L N 3.763 124.822 121.223 -0.274 0.000 2.282 251 L HA 0.560 4.905 4.340 0.008 0.000 0.288 251 L C -0.296 176.565 176.870 -0.016 0.000 1.033 251 L CA -0.894 53.890 54.840 -0.093 0.000 0.807 251 L CB 1.042 42.953 42.059 -0.247 0.000 1.209 251 L HN 0.342 nan 8.230 nan 0.000 0.423 252 I N 6.836 127.434 120.570 0.047 0.000 2.315 252 I HA 0.346 4.520 4.170 0.008 0.000 0.291 252 I C -0.099 176.038 176.117 0.033 0.000 1.006 252 I CA -0.161 61.160 61.300 0.035 0.000 1.265 252 I CB 0.886 38.910 38.000 0.040 0.000 1.387 252 I HN 0.566 nan 8.210 nan 0.000 0.475 253 I N 4.132 124.714 120.570 0.020 0.000 2.647 253 I HA 0.405 4.580 4.170 0.008 0.000 0.295 253 I C 0.697 176.822 176.117 0.013 0.000 1.078 253 I CA -0.693 60.617 61.300 0.017 0.000 1.048 253 I CB 2.422 40.428 38.000 0.009 0.000 1.239 253 I HN 0.582 nan 8.210 nan 0.000 0.421 254 G N 3.968 112.775 108.800 0.012 0.000 2.636 254 G HA2 0.266 4.231 3.960 0.008 0.000 0.246 254 G HA3 0.266 4.231 3.960 0.008 0.000 0.246 254 G C -0.435 174.467 174.900 0.004 0.000 1.216 254 G CA -0.429 44.676 45.100 0.008 0.000 0.854 254 G HN 0.552 nan 8.290 nan 0.000 0.572 255 K N -0.242 120.160 120.400 0.003 0.000 2.098 255 K HA 0.240 4.565 4.320 0.008 0.000 0.258 255 K C 1.648 178.247 176.600 -0.002 0.000 0.973 255 K CA 0.025 56.311 56.287 -0.001 0.000 0.898 255 K CB 1.642 34.142 32.500 -0.001 0.000 1.057 255 K HN 0.541 nan 8.250 nan 0.000 0.447 256 S N 0.040 115.738 115.700 -0.004 0.000 2.419 256 S HA -0.198 4.277 4.470 0.008 0.000 0.235 256 S C 1.903 176.502 174.600 -0.003 0.000 1.019 256 S CA 1.784 59.982 58.200 -0.004 0.000 0.982 256 S CB -0.371 62.825 63.200 -0.005 0.000 0.789 256 S HN 0.678 nan 8.310 nan 0.000 0.490 257 S N 2.714 118.413 115.700 -0.002 0.000 2.406 257 S HA -0.014 4.461 4.470 0.008 0.000 0.228 257 S C 1.999 176.599 174.600 -0.000 0.000 1.020 257 S CA 0.743 58.942 58.200 -0.001 0.000 0.965 257 S CB -0.942 62.258 63.200 -0.001 0.000 0.798 257 S HN 0.867 nan 8.310 nan 0.000 0.488 258 I N -0.307 120.263 120.570 0.000 0.000 2.585 258 I HA 0.395 4.570 4.170 0.008 0.000 0.254 258 I C 2.430 178.547 176.117 -0.001 0.000 1.129 258 I CA 0.788 62.088 61.300 -0.000 0.000 1.455 258 I CB -1.086 36.915 38.000 0.002 0.000 1.111 258 I HN 0.233 nan 8.210 nan 0.000 0.433 259 G N 1.639 110.439 108.800 -0.001 0.000 2.440 259 G HA2 -0.288 3.677 3.960 0.008 0.000 0.218 259 G HA3 -0.288 3.677 3.960 0.008 0.000 0.218 259 G C 1.715 176.614 174.900 -0.002 0.000 1.154 259 G CA 1.118 46.217 45.100 -0.001 0.000 0.767 259 G HN 0.600 nan 8.290 nan 0.000 0.552 260 S N -0.396 115.303 115.700 -0.002 0.000 2.584 260 S HA 0.096 4.570 4.470 0.008 0.000 0.240 260 S C 1.532 176.131 174.600 -0.002 0.000 0.975 260 S CA 0.964 59.163 58.200 -0.002 0.000 0.949 260 S CB -0.045 63.154 63.200 -0.002 0.000 0.761 260 S HN 0.455 nan 8.310 nan 0.000 0.536 261 K N 0.041 120.439 120.400 -0.003 0.000 2.413 261 K HA 0.334 4.659 4.320 0.008 0.000 0.204 261 K C 0.880 177.475 176.600 -0.008 0.000 1.041 261 K CA 0.293 56.577 56.287 -0.005 0.000 1.082 261 K CB 0.731 33.228 32.500 -0.005 0.000 0.871 261 K HN 0.431 nan 8.250 nan 0.000 0.535 262 G N 1.447 110.243 108.800 -0.007 0.000 2.134 262 G HA2 -0.172 3.792 3.960 0.008 0.000 0.209 262 G HA3 -0.172 3.792 3.960 0.008 0.000 0.209 262 G C -0.282 174.612 174.900 -0.011 0.000 0.993 262 G CA -0.493 44.601 45.100 -0.009 0.000 0.669 262 G HN 0.078 nan 8.290 nan 0.000 0.519 263 L N 0.901 122.119 121.223 -0.009 0.000 2.296 263 L HA 0.665 5.010 4.340 0.008 0.000 0.286 263 L C -0.355 176.512 176.870 -0.004 0.000 1.023 263 L CA -0.281 54.553 54.840 -0.009 0.000 0.812 263 L CB 1.521 43.574 42.059 -0.009 0.000 1.223 263 L HN 0.267 nan 8.230 nan 0.000 0.421 264 D N 1.620 122.018 120.400 -0.003 0.000 2.419 264 D HA 0.511 5.156 4.640 0.008 0.000 0.234 264 D C -1.068 175.234 176.300 0.004 0.000 1.014 264 D CA -0.315 53.686 54.000 0.001 0.000 0.919 264 D CB 2.648 43.449 40.800 0.002 0.000 1.366 264 D HN 0.104 nan 8.370 nan 0.000 0.490 265 V N 3.090 123.009 119.914 0.008 0.000 2.370 265 V HA 0.379 4.504 4.120 0.008 0.000 0.283 265 V C -0.111 175.992 176.094 0.014 0.000 1.023 265 V CA -0.675 61.633 62.300 0.012 0.000 0.857 265 V CB 1.046 32.879 31.823 0.017 0.000 0.985 265 V HN 0.442 nan 8.190 nan 0.000 0.443 266 L N 3.554 124.783 121.223 0.010 0.000 2.325 266 L HA 0.610 4.955 4.340 0.008 0.000 0.279 266 L C 1.260 178.136 176.870 0.010 0.000 1.054 266 L CA -0.562 54.283 54.840 0.009 0.000 0.804 266 L CB 1.188 43.249 42.059 0.003 0.000 1.200 266 L HN 0.869 nan 8.230 nan 0.000 0.436 267 G N 1.989 110.796 108.800 0.011 0.000 2.357 267 G HA2 -0.217 3.748 3.960 0.008 0.000 0.282 267 G HA3 -0.217 3.748 3.960 0.008 0.000 0.282 267 G C 0.557 175.468 174.900 0.017 0.000 0.910 267 G CA 0.389 45.494 45.100 0.009 0.000 1.267 267 G HN 1.062 nan 8.290 nan 0.000 0.476 268 G N -0.472 108.355 108.800 0.045 0.000 3.636 268 G HA2 0.493 4.458 3.960 0.008 0.000 0.260 268 G HA3 0.493 4.458 3.960 0.008 0.000 0.260 268 G C -0.003 174.969 174.900 0.120 0.000 1.014 268 G CA -0.266 44.869 45.100 0.058 0.000 1.797 268 G HN 0.788 nan 8.290 nan 0.000 0.637 269 V N 3.452 123.428 119.914 0.102 0.000 2.334 269 V HA 0.291 4.416 4.120 0.008 0.000 0.281 269 V C -0.370 175.788 176.094 0.107 0.000 1.016 269 V CA -0.940 61.480 62.300 0.200 0.000 0.832 269 V CB 1.395 33.257 31.823 0.064 0.000 0.999 269 V HN 0.313 nan 8.190 nan 0.000 0.439 270 I N 4.042 124.725 120.570 0.188 0.000 2.304 270 I HA 0.343 4.518 4.170 0.008 0.000 0.291 270 I C 0.468 176.698 176.117 0.188 0.000 1.018 270 I CA -0.315 61.029 61.300 0.074 0.000 1.260 270 I CB 1.157 39.216 38.000 0.099 0.000 1.390 270 I HN 0.535 nan 8.210 nan 0.000 0.475 271 D N 5.179 125.635 120.400 0.093 0.000 2.372 271 D HA -0.022 4.623 4.640 0.008 0.000 0.243 271 D C 1.150 177.579 176.300 0.216 0.000 1.121 271 D CA -0.008 54.083 54.000 0.152 0.000 0.898 271 D CB 1.636 42.487 40.800 0.086 0.000 1.202 271 D HN 0.559 nan 8.370 nan 0.000 0.428 272 E N 1.353 121.679 120.200 0.210 0.000 2.160 272 E HA -0.121 4.234 4.350 0.008 0.000 0.195 272 E C 0.628 177.323 176.600 0.158 0.000 0.991 272 E CA 0.544 57.059 56.400 0.192 0.000 0.810 272 E CB 0.083 29.886 29.700 0.172 0.000 0.742 272 E HN 0.477 nan 8.360 nan 0.000 0.466 273 G N 0.325 109.216 108.800 0.151 0.000 3.288 273 G HA2 0.319 4.284 3.960 0.008 0.000 0.337 273 G HA3 0.319 4.284 3.960 0.008 0.000 0.337 273 G C -1.542 173.484 174.900 0.209 0.000 1.142 273 G CA -0.268 44.913 45.100 0.136 0.000 1.304 273 G HN 0.221 nan 8.290 nan 0.000 0.475 274 Y N 1.931 122.256 120.300 0.042 0.000 2.357 274 Y HA 0.481 5.035 4.550 0.006 0.000 0.319 274 Y C -0.455 175.462 175.900 0.029 0.000 1.225 274 Y CA -1.104 57.017 58.100 0.036 0.000 1.095 274 Y CB 1.391 39.877 38.460 0.044 0.000 1.302 274 Y HN 0.222 nan 8.280 nan 0.000 0.429 275 R N 3.979 124.171 120.500 -0.513 0.000 2.659 275 R HA 0.339 4.684 4.340 0.008 0.000 0.418 275 R C 0.286 176.243 176.300 -0.573 0.000 1.076 275 R CA 0.187 56.031 56.100 -0.426 0.000 1.093 275 R CB 0.952 31.138 30.300 -0.190 0.000 1.400 275 R HN 0.759 nan 8.270 nan 0.000 0.583 276 G N 0.262 108.365 108.800 -1.161 0.000 2.537 276 G HA2 0.172 4.137 3.960 0.008 0.000 0.297 276 G HA3 0.172 4.137 3.960 0.008 0.000 0.297 276 G C -0.678 174.032 174.900 -0.316 0.000 1.310 276 G CA -0.415 44.309 45.100 -0.628 0.000 1.027 276 G HN 0.152 nan 8.290 nan 0.000 0.505 277 E N -0.529 119.635 120.200 -0.060 0.000 2.344 277 E HA 0.130 4.485 4.350 0.008 0.000 0.270 277 E C 0.020 176.718 176.600 0.163 0.000 1.021 277 E CA -0.342 56.080 56.400 0.036 0.000 0.887 277 E CB 0.474 30.194 29.700 0.033 0.000 0.997 277 E HN 0.215 nan 8.360 nan 0.000 0.429 278 I N 3.729 124.393 120.570 0.156 0.000 2.556 278 I HA 0.198 4.373 4.170 0.008 0.000 0.284 278 I C 0.721 176.903 176.117 0.109 0.000 1.114 278 I CA 0.167 61.575 61.300 0.179 0.000 1.418 278 I CB 0.919 38.999 38.000 0.133 0.000 1.394 278 I HN 0.549 nan 8.210 nan 0.000 0.552 279 G N 5.346 114.203 108.800 0.095 0.000 2.542 279 G HA2 0.580 4.544 3.960 0.008 0.000 0.311 279 G HA3 0.580 4.544 3.960 0.008 0.000 0.311 279 G C -1.209 173.714 174.900 0.039 0.000 1.298 279 G CA -0.353 44.783 45.100 0.060 0.000 0.973 279 G HN 0.333 nan 8.290 nan 0.000 0.487 280 V N 3.542 123.474 119.914 0.032 0.000 2.370 280 V HA 0.283 4.408 4.120 0.008 0.000 0.279 280 V C -0.070 176.035 176.094 0.017 0.000 1.029 280 V CA -0.879 61.435 62.300 0.023 0.000 0.870 280 V CB 1.411 33.248 31.823 0.024 0.000 0.984 280 V HN 0.550 nan 8.190 nan 0.000 0.451 281 I N 6.149 126.726 120.570 0.012 0.000 2.347 281 I HA 0.302 4.477 4.170 0.008 0.000 0.294 281 I C 0.104 176.225 176.117 0.007 0.000 1.090 281 I CA 0.340 61.645 61.300 0.008 0.000 1.314 281 I CB 0.447 38.450 38.000 0.004 0.000 1.423 281 I HN 0.445 nan 8.210 nan 0.000 0.503 282 M N 7.370 126.973 119.600 0.005 0.000 2.364 282 M HA 0.521 5.006 4.480 0.008 0.000 0.334 282 M C -0.598 175.699 176.300 -0.005 0.000 1.107 282 M CA -0.618 54.682 55.300 0.001 0.000 0.988 282 M CB 2.915 35.515 32.600 0.000 0.000 1.673 282 M HN 0.450 nan 8.290 nan 0.000 0.441 283 I N 3.120 123.685 120.570 -0.007 0.000 2.498 283 I HA 0.357 4.532 4.170 0.008 0.000 0.290 283 I C -0.797 175.310 176.117 -0.017 0.000 1.032 283 I CA -0.497 60.796 61.300 -0.012 0.000 1.073 283 I CB 1.733 39.728 38.000 -0.008 0.000 1.251 283 I HN 0.622 nan 8.210 nan 0.000 0.426 284 N N 6.720 125.405 118.700 -0.025 0.000 2.500 284 N HA 0.171 4.916 4.740 0.008 0.000 0.236 284 N C 0.240 175.735 175.510 -0.024 0.000 1.022 284 N CA -0.457 52.575 53.050 -0.031 0.000 0.935 284 N CB 1.281 39.737 38.487 -0.053 0.000 1.147 284 N HN 0.487 nan 8.380 nan 0.000 0.512 285 V N 1.240 121.144 119.914 -0.017 0.000 3.514 285 V HA 0.247 4.372 4.120 0.008 0.000 0.301 285 V C 0.935 177.022 176.094 -0.013 0.000 1.346 285 V CA -0.168 62.124 62.300 -0.013 0.000 1.156 285 V CB -1.240 30.578 31.823 -0.009 0.000 1.029 285 V HN 0.532 nan 8.190 nan 0.000 0.428 286 S N 0.797 116.488 115.700 -0.016 0.000 2.661 286 S HA 0.398 4.872 4.470 0.008 0.000 0.265 286 S C 0.841 175.433 174.600 -0.014 0.000 1.225 286 S CA -0.664 57.528 58.200 -0.014 0.000 0.986 286 S CB 1.002 64.192 63.200 -0.016 0.000 1.008 286 S HN 0.382 nan 8.310 nan 0.000 0.565 287 R N 0.949 121.443 120.500 -0.010 0.000 2.334 287 R HA 0.241 4.586 4.340 0.008 0.000 0.220 287 R C 0.324 176.619 176.300 -0.008 0.000 0.917 287 R CA 0.141 56.236 56.100 -0.007 0.000 1.073 287 R CB -0.536 29.762 30.300 -0.004 0.000 1.056 287 R HN 0.770 nan 8.270 nan 0.000 0.506 288 K N -0.057 120.335 120.400 -0.013 0.000 2.522 288 K HA 0.216 4.540 4.320 0.008 0.000 0.275 288 K C -0.897 175.685 176.600 -0.031 0.000 1.006 288 K CA -0.536 55.744 56.287 -0.012 0.000 0.890 288 K CB 1.622 34.121 32.500 -0.002 0.000 1.475 288 K HN -0.092 nan 8.250 nan 0.000 0.441 289 S N 1.208 116.888 115.700 -0.033 0.000 2.513 289 S HA 0.491 4.966 4.470 0.008 0.000 0.276 289 S C -0.002 174.545 174.600 -0.088 0.000 1.254 289 S CA -0.724 57.413 58.200 -0.104 0.000 1.053 289 S CB 0.254 63.389 63.200 -0.109 0.000 0.958 289 S HN 0.510 nan 8.310 nan 0.000 0.491 290 I N 2.000 122.482 120.570 -0.148 0.000 2.797 290 I HA 0.604 4.779 4.170 0.008 0.000 0.307 290 I C -0.433 175.641 176.117 -0.072 0.000 1.033 290 I CA -0.200 61.059 61.300 -0.069 0.000 1.071 290 I CB 2.363 40.335 38.000 -0.046 0.000 1.255 290 I HN 0.825 nan 8.210 nan 0.000 0.445 291 T N 6.822 121.399 114.554 0.038 0.000 2.812 291 T HA 0.599 4.954 4.350 0.008 0.000 0.282 291 T C -0.572 174.158 174.700 0.051 0.000 0.990 291 T CA -0.410 61.749 62.100 0.098 0.000 0.960 291 T CB 0.808 69.778 68.868 0.169 0.000 0.948 291 T HN 0.349 nan 8.240 nan 0.000 0.438 292 L N 3.665 124.914 121.223 0.043 0.000 2.325 292 L HA 0.635 4.979 4.340 0.008 0.000 0.278 292 L C 0.055 176.946 176.870 0.035 0.000 1.023 292 L CA -0.843 54.015 54.840 0.029 0.000 0.811 292 L CB 1.464 43.535 42.059 0.020 0.000 1.249 292 L HN 0.432 nan 8.230 nan 0.000 0.431 293 M N 1.002 120.619 119.600 0.027 0.000 2.654 293 M HA 0.352 4.837 4.480 0.008 0.000 0.310 293 M C -0.116 176.197 176.300 0.021 0.000 1.211 293 M CA -0.681 54.634 55.300 0.025 0.000 0.947 293 M CB 1.792 34.404 32.600 0.021 0.000 1.647 293 M HN 0.490 nan 8.290 nan 0.000 0.481 294 E N 0.983 121.195 120.200 0.019 0.000 2.452 294 E HA -0.044 4.311 4.350 0.008 0.000 0.261 294 E C -0.075 176.534 176.600 0.015 0.000 0.987 294 E CA 0.339 56.749 56.400 0.017 0.000 0.926 294 E CB 0.411 30.120 29.700 0.015 0.000 0.934 294 E HN 0.529 nan 8.360 nan 0.000 0.452 295 R N 0.923 121.432 120.500 0.015 0.000 3.922 295 R HA -0.229 4.116 4.340 0.008 0.000 0.447 295 R C -0.023 176.286 176.300 0.014 0.000 1.035 295 R CA 1.193 57.301 56.100 0.014 0.000 1.289 295 R CB -2.002 28.306 30.300 0.012 0.000 1.906 295 R HN 0.788 nan 8.270 nan 0.000 0.540 296 Q N 2.225 122.034 119.800 0.015 0.000 2.332 296 Q HA 0.181 4.526 4.340 0.008 0.000 0.263 296 Q C -0.441 175.568 176.000 0.015 0.000 0.979 296 Q CA 0.080 55.892 55.803 0.014 0.000 0.885 296 Q CB 0.691 29.437 28.738 0.015 0.000 1.218 296 Q HN 0.067 nan 8.270 nan 0.000 0.405 297 K N 3.918 124.326 120.400 0.013 0.000 2.382 297 K HA 0.080 4.405 4.320 0.008 0.000 0.275 297 K C 0.746 177.354 176.600 0.014 0.000 1.009 297 K CA 0.240 56.536 56.287 0.015 0.000 0.970 297 K CB 0.502 33.009 32.500 0.012 0.000 0.934 297 K HN 0.643 nan 8.250 nan 0.000 0.479 298 I N -2.276 118.304 120.570 0.016 0.000 4.770 298 I HA 0.364 4.538 4.170 0.008 0.000 0.327 298 I C 0.319 176.445 176.117 0.014 0.000 1.271 298 I CA -0.349 60.960 61.300 0.014 0.000 1.320 298 I CB 0.901 38.910 38.000 0.016 0.000 1.319 298 I HN 0.468 nan 8.210 nan 0.000 0.462 299 A N 0.910 123.741 122.820 0.018 0.000 2.524 299 A HA 0.814 5.139 4.320 0.008 0.000 0.303 299 A C -1.693 175.905 177.584 0.023 0.000 1.195 299 A CA -0.591 51.457 52.037 0.019 0.000 0.651 299 A CB 1.280 20.293 19.000 0.022 0.000 1.323 299 A HN 0.285 nan 8.150 nan 0.000 0.479 300 Q N -0.989 118.825 119.800 0.023 0.000 2.456 300 Q HA 0.683 5.028 4.340 0.008 0.000 0.283 300 Q C -1.752 174.272 176.000 0.041 0.000 1.084 300 Q CA -0.707 55.114 55.803 0.030 0.000 0.801 300 Q CB 2.848 31.587 28.738 0.003 0.000 1.434 300 Q HN 0.621 nan 8.270 nan 0.000 0.419 301 L N 2.210 123.482 121.223 0.082 0.000 2.316 301 L HA 0.547 4.892 4.340 0.008 0.000 0.280 301 L C -1.639 175.291 176.870 0.101 0.000 1.006 301 L CA -0.232 54.657 54.840 0.082 0.000 0.836 301 L CB 0.966 43.083 42.059 0.096 0.000 1.221 301 L HN 0.560 nan 8.230 nan 0.000 0.418 302 I N 6.034 126.596 120.570 -0.014 0.000 2.339 302 I HA 0.357 4.531 4.170 0.008 0.000 0.290 302 I C -0.331 175.689 176.117 -0.162 0.000 0.994 302 I CA -0.518 60.743 61.300 -0.065 0.000 1.191 302 I CB 1.580 39.514 38.000 -0.110 0.000 1.343 302 I HN 0.485 nan 8.210 nan 0.000 0.458 303 I N 7.315 127.822 120.570 -0.104 0.000 2.352 303 I HA 0.308 4.483 4.170 0.008 0.000 0.290 303 I C -0.254 175.744 176.117 -0.199 0.000 1.036 303 I CA -0.053 61.143 61.300 -0.173 0.000 1.336 303 I CB 0.601 38.534 38.000 -0.112 0.000 1.407 303 I HN 0.351 nan 8.210 nan 0.000 0.497 304 L N 8.195 129.197 121.223 -0.369 0.000 2.323 304 L HA 0.599 4.944 4.340 0.008 0.000 0.265 304 L C -2.426 174.482 176.870 0.063 0.000 1.012 304 L CA -2.085 52.607 54.840 -0.246 0.000 0.820 304 L CB 2.272 43.983 42.059 -0.580 0.000 1.334 304 L HN 0.333 nan 8.230 nan 0.000 0.427 305 P HA 0.088 nan 4.420 nan 0.000 0.276 305 P C -0.618 176.828 177.300 0.242 0.000 1.235 305 P CA -0.351 62.756 63.100 0.012 0.000 0.772 305 P CB 1.024 32.703 31.700 -0.035 0.000 0.871 306 C N 4.012 123.408 119.300 0.160 0.000 2.580 306 C HA 0.398 4.863 4.460 0.008 0.000 0.371 306 C C 0.797 175.820 174.990 0.055 0.000 1.308 306 C CA 0.620 59.744 59.018 0.177 0.000 2.428 306 C CB -0.426 27.386 27.740 0.119 0.000 2.529 306 C HN 0.561 nan 8.230 nan 0.000 0.657 307 K N 1.578 121.993 120.400 0.025 0.000 2.687 307 K HA 0.265 4.590 4.320 0.008 0.000 0.249 307 K C -0.915 175.694 176.600 0.014 0.000 0.994 307 K CA -0.082 56.216 56.287 0.019 0.000 0.913 307 K CB 0.140 32.645 32.500 0.010 0.000 1.202 307 K HN 0.853 nan 8.250 nan 0.000 0.460 308 H N 3.631 122.677 119.070 -0.040 0.000 2.488 308 H HA 0.468 5.029 4.556 0.008 0.000 0.322 308 H C -0.956 174.353 175.328 -0.032 0.000 1.078 308 H CA -0.019 56.005 56.048 -0.040 0.000 1.260 308 H CB 1.168 30.910 29.762 -0.034 0.000 1.425 308 H HN 0.657 nan 8.280 nan 0.000 0.471 309 E N 3.275 123.382 120.200 -0.155 0.000 2.369 309 E HA 0.258 4.612 4.350 0.008 0.000 0.270 309 E C -0.812 175.733 176.600 -0.092 0.000 0.909 309 E CA -1.085 55.288 56.400 -0.045 0.000 0.775 309 E CB 3.285 32.945 29.700 -0.066 0.000 1.270 309 E HN 0.285 nan 8.360 nan 0.000 0.445 310 V N 2.486 122.402 119.914 0.003 0.000 2.439 310 V HA 0.177 4.302 4.120 0.008 0.000 0.282 310 V C -0.190 175.889 176.094 -0.026 0.000 1.039 310 V CA -0.687 61.617 62.300 0.006 0.000 0.913 310 V CB 1.095 32.944 31.823 0.043 0.000 0.983 310 V HN 0.426 nan 8.190 nan 0.000 0.460 311 L N 5.238 126.439 121.223 -0.037 0.000 2.319 311 L HA 0.408 4.753 4.340 0.008 0.000 0.280 311 L C 0.321 177.179 176.870 -0.019 0.000 1.099 311 L CA 0.290 55.108 54.840 -0.036 0.000 0.828 311 L CB 0.452 42.484 42.059 -0.045 0.000 1.150 311 L HN 0.668 nan 8.230 nan 0.000 0.442 312 E N 2.267 122.457 120.200 -0.017 0.000 2.255 312 E HA 0.254 4.609 4.350 0.008 0.000 0.256 312 E C -0.923 175.670 176.600 -0.012 0.000 0.887 312 E CA -0.897 55.497 56.400 -0.011 0.000 0.782 312 E CB 1.659 31.355 29.700 -0.007 0.000 1.214 312 E HN 0.356 nan 8.360 nan 0.000 0.417 313 Q N 1.657 121.450 119.800 -0.011 0.000 2.304 313 Q HA 0.300 4.645 4.340 0.008 0.000 0.301 313 Q C -0.124 175.871 176.000 -0.009 0.000 1.063 313 Q CA 1.036 56.833 55.803 -0.010 0.000 0.947 313 Q CB 0.648 29.381 28.738 -0.009 0.000 1.201 313 Q HN 0.721 nan 8.270 nan 0.000 0.389 314 G N 2.064 110.859 108.800 -0.009 0.000 2.430 314 G HA2 0.367 4.332 3.960 0.008 0.000 0.300 314 G HA3 0.367 4.332 3.960 0.008 0.000 0.300 314 G C -1.821 173.075 174.900 -0.007 0.000 1.330 314 G CA -0.976 44.119 45.100 -0.007 0.000 0.813 314 G HN 0.513 nan 8.290 nan 0.000 0.487 315 K N 0.018 120.415 120.400 -0.006 0.000 2.201 315 K HA 0.683 5.007 4.320 0.008 0.000 0.278 315 K C 0.001 176.597 176.600 -0.006 0.000 1.027 315 K CA -0.268 56.015 56.287 -0.006 0.000 0.909 315 K CB 1.205 33.702 32.500 -0.005 0.000 1.062 315 K HN 0.388 nan 8.250 nan 0.000 0.465 316 V N 0.000 119.910 119.914 -0.007 0.000 2.409 316 V HA 0.000 4.125 4.120 0.008 0.000 0.244 316 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 316 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556