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 1f7o_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 0.000 176.250 176.300 -0.083 0.000 1.140 201 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 201 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 202 I N 5.977 126.508 120.570 -0.065 0.000 2.325 202 I HA 0.481 4.656 4.170 0.008 0.000 0.291 202 I C -0.021 176.058 176.117 -0.063 0.000 1.019 202 I CA -0.373 60.894 61.300 -0.055 0.000 1.302 202 I CB 0.515 38.493 38.000 -0.037 0.000 1.401 202 I HN 0.709 nan 8.210 nan 0.000 0.485 203 I N 2.710 123.241 120.570 -0.064 0.000 2.957 203 I HA 0.722 4.897 4.170 0.008 0.000 0.310 203 I C -0.608 175.483 176.117 -0.043 0.000 1.063 203 I CA -0.776 60.487 61.300 -0.062 0.000 1.033 203 I CB 2.660 40.611 38.000 -0.083 0.000 1.230 203 I HN 0.562 nan 8.210 nan 0.000 0.447 204 E N 2.285 122.463 120.200 -0.037 0.000 2.263 204 E HA 0.620 4.975 4.350 0.008 0.000 0.268 204 E C -0.474 176.113 176.600 -0.022 0.000 0.884 204 E CA -0.359 56.024 56.400 -0.028 0.000 0.766 204 E CB 1.916 31.600 29.700 -0.028 0.000 1.196 204 E HN 1.253 nan 8.360 nan 0.000 0.416 205 G N 3.183 111.973 108.800 -0.017 0.000 2.525 205 G HA2 -0.105 3.860 3.960 0.008 0.000 0.685 205 G HA3 -0.105 3.860 3.960 0.008 0.000 0.685 205 G C -0.688 174.206 174.900 -0.010 0.000 1.290 205 G CA -0.118 44.976 45.100 -0.010 0.000 0.915 205 G HN 0.686 nan 8.290 nan 0.000 0.548 206 D N -1.371 119.027 120.400 -0.004 0.000 2.760 206 D HA 0.348 4.993 4.640 0.008 0.000 0.314 206 D C 1.157 177.460 176.300 0.005 0.000 1.464 206 D CA 0.798 54.797 54.000 -0.001 0.000 0.797 206 D CB 0.185 40.985 40.800 0.000 0.000 1.149 206 D HN 1.241 nan 8.370 nan 0.000 0.455 207 G N 0.683 109.487 108.800 0.006 0.000 3.448 207 G HA2 0.367 4.332 3.960 0.008 0.000 0.261 207 G HA3 0.367 4.332 3.960 0.008 0.000 0.261 207 G C 0.146 175.056 174.900 0.016 0.000 1.173 207 G CA -0.251 44.856 45.100 0.013 0.000 0.835 207 G HN 0.403 nan 8.290 nan 0.000 0.534 208 I N -0.008 120.569 120.570 0.011 0.000 2.722 208 I HA 0.556 4.730 4.170 0.008 0.000 0.295 208 I C -1.430 174.705 176.117 0.030 0.000 1.161 208 I CA -1.240 60.072 61.300 0.020 0.000 1.032 208 I CB 2.322 40.313 38.000 -0.015 0.000 1.244 208 I HN -0.202 nan 8.210 nan 0.000 0.421 209 L N 5.089 126.353 121.223 0.069 0.000 2.333 209 L HA 0.543 4.888 4.340 0.008 0.000 0.269 209 L C -0.271 176.691 176.870 0.154 0.000 1.010 209 L CA -0.909 53.977 54.840 0.077 0.000 0.818 209 L CB 1.529 43.623 42.059 0.059 0.000 1.306 209 L HN 0.549 nan 8.230 nan 0.000 0.430 210 D N 1.376 121.855 120.400 0.133 0.000 2.371 210 D HA 0.220 4.865 4.640 0.008 0.000 0.242 210 D C -0.565 175.820 176.300 0.142 0.000 1.218 210 D CA 0.043 54.167 54.000 0.206 0.000 0.945 210 D CB 1.218 42.087 40.800 0.114 0.000 1.137 210 D HN 0.549 nan 8.370 nan 0.000 0.464 211 K N -0.199 120.247 120.400 0.076 0.000 2.433 211 K HA 0.583 4.908 4.320 0.008 0.000 0.252 211 K C -0.440 176.110 176.600 -0.084 0.000 1.015 211 K CA -0.929 55.302 56.287 -0.094 0.000 0.860 211 K CB 1.769 34.054 32.500 -0.358 0.000 1.359 211 K HN 0.190 nan 8.250 nan 0.000 0.452 212 R N 0.116 120.559 120.500 -0.095 0.000 2.543 212 R HA 0.154 4.499 4.340 0.008 0.000 0.268 212 R C 0.934 177.178 176.300 -0.094 0.000 1.067 212 R CA -0.527 55.531 56.100 -0.069 0.000 1.142 212 R CB 1.017 31.284 30.300 -0.055 0.000 1.110 212 R HN 0.759 nan 8.270 nan 0.000 0.549 213 S N 0.950 116.610 115.700 -0.066 0.000 2.442 213 S HA -0.107 4.367 4.470 0.008 0.000 0.236 213 S C 1.196 175.752 174.600 -0.074 0.000 1.007 213 S CA 1.389 59.548 58.200 -0.068 0.000 0.965 213 S CB -0.010 63.164 63.200 -0.043 0.000 0.773 213 S HN 0.664 nan 8.310 nan 0.000 0.504 214 E N 0.352 120.512 120.200 -0.067 0.000 2.465 214 E HA 0.108 4.463 4.350 0.008 0.000 0.191 214 E C -0.812 175.741 176.600 -0.078 0.000 1.053 214 E CA -0.021 56.342 56.400 -0.062 0.000 0.869 214 E CB -0.252 29.421 29.700 -0.045 0.000 0.977 214 E HN 0.327 nan 8.360 nan 0.000 0.483 215 D N 1.119 121.453 120.400 -0.110 0.000 2.232 215 D HA 0.328 4.973 4.640 0.008 0.000 0.242 215 D C 0.626 176.820 176.300 -0.177 0.000 1.093 215 D CA -0.122 53.796 54.000 -0.136 0.000 0.845 215 D CB 1.857 42.558 40.800 -0.164 0.000 1.124 215 D HN 0.069 nan 8.370 nan 0.000 0.467 216 A N 2.361 125.094 122.820 -0.144 0.000 1.969 216 A HA 0.292 4.616 4.320 0.008 0.000 0.218 216 A C 1.108 178.568 177.584 -0.207 0.000 1.169 216 A CA 1.318 53.268 52.037 -0.146 0.000 0.635 216 A CB -0.066 18.878 19.000 -0.095 0.000 0.810 216 A HN 0.538 nan 8.150 nan 0.000 0.445 217 G N -2.930 105.734 108.800 -0.227 0.000 2.725 217 G HA2 0.536 4.500 3.960 0.008 0.000 0.288 217 G HA3 0.536 4.500 3.960 0.008 0.000 0.288 217 G C -1.410 173.300 174.900 -0.316 0.000 1.399 217 G CA -0.717 44.232 45.100 -0.252 0.000 0.859 217 G HN 0.078 nan 8.290 nan 0.000 0.479 218 Y N 0.496 120.773 120.300 -0.039 0.000 2.330 218 Y HA 0.346 4.900 4.550 0.006 0.000 0.336 218 Y C 0.198 176.086 175.900 -0.020 0.000 1.036 218 Y CA -0.912 57.171 58.100 -0.028 0.000 1.125 218 Y CB 1.207 39.650 38.460 -0.028 0.000 1.194 218 Y HN 0.250 nan 8.280 nan 0.000 0.469 219 D N 3.166 123.636 120.400 0.117 0.000 2.414 219 D HA 0.203 4.848 4.640 0.008 0.000 0.242 219 D C -0.552 175.792 176.300 0.073 0.000 1.129 219 D CA 0.322 54.363 54.000 0.070 0.000 0.885 219 D CB 0.828 41.653 40.800 0.042 0.000 1.198 219 D HN 0.431 nan 8.370 nan 0.000 0.437 220 L N 2.737 123.991 121.223 0.052 0.000 2.313 220 L HA 0.325 4.670 4.340 0.008 0.000 0.283 220 L C -0.644 176.245 176.870 0.031 0.000 1.013 220 L CA -1.000 53.865 54.840 0.042 0.000 0.816 220 L CB 1.177 43.260 42.059 0.040 0.000 1.236 220 L HN 0.039 nan 8.230 nan 0.000 0.419 221 L N 2.456 123.696 121.223 0.027 0.000 2.344 221 L HA 0.637 4.982 4.340 0.008 0.000 0.272 221 L C 0.446 177.329 176.870 0.022 0.000 1.035 221 L CA -0.376 54.477 54.840 0.023 0.000 0.807 221 L CB 1.479 43.550 42.059 0.020 0.000 1.237 221 L HN 0.618 nan 8.230 nan 0.000 0.442 222 A N 1.134 123.966 122.820 0.020 0.000 2.363 222 A HA 0.591 4.916 4.320 0.008 0.000 0.270 222 A C 0.804 178.400 177.584 0.019 0.000 1.121 222 A CA 0.262 52.311 52.037 0.021 0.000 0.800 222 A CB 0.388 19.400 19.000 0.020 0.000 1.052 222 A HN 0.907 nan 8.150 nan 0.000 0.493 223 A N 2.217 125.049 122.820 0.020 0.000 2.218 223 A HA 0.328 4.653 4.320 0.008 0.000 0.209 223 A C 0.777 178.371 177.584 0.017 0.000 1.168 223 A CA 1.137 53.185 52.037 0.018 0.000 0.804 223 A CB -0.316 18.695 19.000 0.018 0.000 0.834 223 A HN 0.921 nan 8.150 nan 0.000 0.482 224 K N -0.906 119.506 120.400 0.020 0.000 2.615 224 K HA 0.388 4.713 4.320 0.008 0.000 0.291 224 K C -1.058 175.556 176.600 0.024 0.000 1.017 224 K CA -0.799 55.499 56.287 0.020 0.000 0.882 224 K CB 0.706 33.218 32.500 0.020 0.000 1.522 224 K HN -0.005 nan 8.250 nan 0.000 0.412 225 E N 1.862 122.077 120.200 0.025 0.000 2.344 225 E HA 0.143 4.498 4.350 0.008 0.000 0.270 225 E C -0.691 175.936 176.600 0.044 0.000 1.021 225 E CA -0.473 55.947 56.400 0.033 0.000 0.887 225 E CB 0.546 30.263 29.700 0.029 0.000 0.997 225 E HN 0.370 nan 8.360 nan 0.000 0.429 226 I N 4.383 124.986 120.570 0.054 0.000 2.498 226 I HA 0.193 4.367 4.170 0.008 0.000 0.290 226 I C -0.629 175.549 176.117 0.102 0.000 1.032 226 I CA -0.694 60.645 61.300 0.065 0.000 1.073 226 I CB 1.287 39.309 38.000 0.037 0.000 1.251 226 I HN 0.659 nan 8.210 nan 0.000 0.426 227 H N 6.434 125.508 119.070 0.007 0.000 2.466 227 H HA 0.712 5.270 4.556 0.004 0.000 0.338 227 H C -1.528 173.803 175.328 0.006 0.000 1.091 227 H CA -0.299 55.752 56.048 0.006 0.000 1.207 227 H CB 1.409 31.174 29.762 0.005 0.000 1.466 227 H HN 0.477 nan 8.280 nan 0.000 0.493 228 L N 6.369 127.323 121.223 -0.448 0.000 2.376 228 L HA 0.346 4.691 4.340 0.008 0.000 0.275 228 L C -0.566 176.069 176.870 -0.391 0.000 0.987 228 L CA -0.582 54.076 54.840 -0.303 0.000 0.828 228 L CB 1.643 43.611 42.059 -0.150 0.000 1.249 228 L HN 0.476 nan 8.230 nan 0.000 0.409 229 L N 3.667 124.745 121.223 -0.241 0.000 2.468 229 L HA 0.412 4.757 4.340 0.008 0.000 0.254 229 L C -2.096 174.719 176.870 -0.091 0.000 1.171 229 L CA -1.851 52.901 54.840 -0.146 0.000 0.809 229 L CB 0.490 42.521 42.059 -0.046 0.000 1.155 229 L HN 0.283 nan 8.230 nan 0.000 0.473 230 P HA 0.071 nan 4.420 nan 0.000 0.267 230 P C 0.567 177.850 177.300 -0.028 0.000 1.205 230 P CA 0.733 63.811 63.100 -0.037 0.000 0.765 230 P CB 0.785 32.471 31.700 -0.022 0.000 0.828 231 G N 1.848 110.632 108.800 -0.026 0.000 2.234 231 G HA2 -0.285 3.680 3.960 0.008 0.000 0.260 231 G HA3 -0.285 3.680 3.960 0.008 0.000 0.260 231 G C 0.269 175.157 174.900 -0.019 0.000 0.987 231 G CA -0.005 45.084 45.100 -0.018 0.000 0.625 231 G HN 0.603 nan 8.290 nan 0.000 0.532 232 E N 0.105 120.289 120.200 -0.027 0.000 2.366 232 E HA 0.507 4.862 4.350 0.008 0.000 0.266 232 E C -0.324 176.263 176.600 -0.022 0.000 1.051 232 E CA -0.449 55.937 56.400 -0.024 0.000 0.884 232 E CB 1.047 30.727 29.700 -0.033 0.000 1.006 232 E HN 0.152 nan 8.360 nan 0.000 0.417 233 V N 4.722 124.628 119.914 -0.013 0.000 2.487 233 V HA 0.408 4.533 4.120 0.008 0.000 0.298 233 V C -0.415 175.676 176.094 -0.004 0.000 1.028 233 V CA -0.623 61.672 62.300 -0.009 0.000 0.860 233 V CB 1.669 33.489 31.823 -0.006 0.000 0.991 233 V HN 0.657 nan 8.190 nan 0.000 0.427 234 K N 3.021 123.419 120.400 -0.003 0.000 2.477 234 K HA 0.702 5.026 4.320 0.008 0.000 0.255 234 K C -1.519 175.085 176.600 0.006 0.000 0.952 234 K CA -0.864 55.425 56.287 0.004 0.000 0.826 234 K CB 2.985 35.488 32.500 0.006 0.000 1.331 234 K HN 0.362 nan 8.250 nan 0.000 0.437 235 V N 3.542 123.463 119.914 0.011 0.000 2.432 235 V HA 0.328 4.453 4.120 0.008 0.000 0.275 235 V C -0.071 176.034 176.094 0.018 0.000 1.043 235 V CA -0.551 61.757 62.300 0.014 0.000 0.925 235 V CB 0.783 32.616 31.823 0.017 0.000 0.985 235 V HN 0.549 nan 8.190 nan 0.000 0.466 236 I N 8.051 128.633 120.570 0.019 0.000 2.312 236 I HA 0.349 4.524 4.170 0.008 0.000 0.290 236 I C -2.111 174.022 176.117 0.026 0.000 1.008 236 I CA -1.964 59.349 61.300 0.022 0.000 1.226 236 I CB 1.887 39.898 38.000 0.019 0.000 1.371 236 I HN 0.426 nan 8.210 nan 0.000 0.468 237 P HA 0.083 nan 4.420 nan 0.000 0.275 237 P C 0.412 177.730 177.300 0.030 0.000 1.227 237 P CA -0.102 63.017 63.100 0.032 0.000 0.781 237 P CB 1.280 32.997 31.700 0.030 0.000 0.906 238 T N -2.375 112.200 114.554 0.034 0.000 2.990 238 T HA 0.270 4.625 4.350 0.008 0.000 0.250 238 T C 1.287 176.002 174.700 0.025 0.000 1.041 238 T CA 0.625 62.743 62.100 0.029 0.000 1.010 238 T CB -0.751 68.137 68.868 0.034 0.000 1.003 238 T HN 0.632 nan 8.240 nan 0.000 0.499 239 G N 0.946 109.762 108.800 0.027 0.000 2.176 239 G HA2 -0.127 3.838 3.960 0.008 0.000 0.252 239 G HA3 -0.127 3.838 3.960 0.008 0.000 0.252 239 G C 0.014 174.923 174.900 0.014 0.000 1.024 239 G CA 0.278 45.390 45.100 0.019 0.000 0.755 239 G HN 1.346 nan 8.290 nan 0.000 0.507 240 V N -1.362 118.565 119.914 0.021 0.000 2.789 240 V HA 0.904 5.029 4.120 0.008 0.000 0.311 240 V C -0.512 175.594 176.094 0.019 0.000 1.073 240 V CA -1.008 61.299 62.300 0.011 0.000 0.921 240 V CB 1.894 33.720 31.823 0.005 0.000 1.009 240 V HN 0.341 nan 8.190 nan 0.000 0.426 241 K N 5.544 125.942 120.400 -0.003 0.000 2.375 241 K HA 0.885 5.209 4.320 0.008 0.000 0.249 241 K C -1.546 175.041 176.600 -0.022 0.000 0.942 241 K CA -0.669 55.609 56.287 -0.015 0.000 0.806 241 K CB 2.173 34.646 32.500 -0.046 0.000 1.227 241 K HN 0.715 nan 8.250 nan 0.000 0.430 242 L N -2.091 119.122 121.223 -0.016 0.000 2.518 242 L HA 0.595 4.940 4.340 0.008 0.000 0.257 242 L C -1.071 175.791 176.870 -0.013 0.000 0.980 242 L CA -0.930 53.895 54.840 -0.026 0.000 0.837 242 L CB 1.479 43.515 42.059 -0.038 0.000 1.410 242 L HN 0.527 nan 8.230 nan 0.000 0.410 243 M N 2.980 122.566 119.600 -0.022 0.000 2.055 243 M HA 0.469 4.954 4.480 0.008 0.000 0.347 243 M C -1.006 175.297 176.300 0.005 0.000 1.123 243 M CA -0.381 54.917 55.300 -0.004 0.000 1.035 243 M CB 1.214 33.807 32.600 -0.012 0.000 1.484 243 M HN 0.579 nan 8.290 nan 0.000 0.428 244 L N 6.480 127.729 121.223 0.043 0.000 2.416 244 L HA 0.240 4.585 4.340 0.008 0.000 0.272 244 L C -1.560 175.354 176.870 0.074 0.000 1.161 244 L CA -1.465 53.413 54.840 0.063 0.000 0.845 244 L CB 0.003 42.139 42.059 0.128 0.000 1.119 244 L HN 0.379 nan 8.230 nan 0.000 0.464 245 P HA -0.006 nan 4.420 nan 0.000 0.270 245 P C -0.853 176.573 177.300 0.209 0.000 1.223 245 P CA -0.489 62.659 63.100 0.081 0.000 0.785 245 P CB 0.607 32.292 31.700 -0.025 0.000 0.923 246 K N 0.475 120.988 120.400 0.187 0.000 2.412 246 K HA 0.255 4.580 4.320 0.008 0.000 0.281 246 K C 1.052 177.794 176.600 0.236 0.000 1.027 246 K CA 0.807 57.201 56.287 0.179 0.000 0.989 246 K CB -0.574 31.990 32.500 0.107 0.000 0.935 246 K HN 0.798 nan 8.250 nan 0.000 0.475 247 G N 2.668 111.539 108.800 0.119 0.000 2.175 247 G HA2 -0.250 3.715 3.960 0.008 0.000 0.244 247 G HA3 -0.250 3.715 3.960 0.008 0.000 0.244 247 G C -0.873 173.865 174.900 -0.269 0.000 0.982 247 G CA 0.181 45.234 45.100 -0.078 0.000 0.641 247 G HN 0.571 nan 8.290 nan 0.000 0.527 248 Y N -0.340 120.039 120.300 0.130 0.000 2.545 248 Y HA 0.747 5.302 4.550 0.008 0.000 0.348 248 Y C 0.364 176.399 175.900 0.226 0.000 1.002 248 Y CA -1.280 56.906 58.100 0.144 0.000 1.039 248 Y CB 1.156 39.642 38.460 0.042 0.000 1.271 248 Y HN 0.370 nan 8.280 nan 0.000 0.467 249 W N -0.082 121.333 121.300 0.192 0.000 2.967 249 W HA 0.898 5.563 4.660 0.008 0.000 0.342 249 W C -1.152 175.442 176.519 0.126 0.000 1.162 249 W CA -1.945 55.475 57.345 0.126 0.000 1.085 249 W CB 1.420 30.926 29.460 0.076 0.000 1.460 249 W HN 0.801 nan 8.180 nan 0.000 0.584 250 G N 1.650 110.547 108.800 0.163 0.000 2.544 250 G HA2 0.517 4.482 3.960 0.008 0.000 0.313 250 G HA3 0.517 4.482 3.960 0.008 0.000 0.313 250 G C -2.298 172.571 174.900 -0.052 0.000 1.316 250 G CA -0.832 44.204 45.100 -0.107 0.000 0.944 250 G HN 0.450 nan 8.290 nan 0.000 0.489 251 L N 3.534 124.543 121.223 -0.356 0.000 2.289 251 L HA 0.587 4.932 4.340 0.008 0.000 0.285 251 L C -0.467 176.400 176.870 -0.006 0.000 1.049 251 L CA -0.857 53.926 54.840 -0.095 0.000 0.804 251 L CB 1.007 42.908 42.059 -0.263 0.000 1.195 251 L HN 0.301 nan 8.230 nan 0.000 0.428 252 I N 6.705 127.315 120.570 0.067 0.000 2.359 252 I HA 0.399 4.574 4.170 0.008 0.000 0.294 252 I C -0.016 176.126 176.117 0.041 0.000 0.987 252 I CA -0.227 61.099 61.300 0.045 0.000 1.225 252 I CB 1.160 39.189 38.000 0.048 0.000 1.366 252 I HN 0.590 nan 8.210 nan 0.000 0.466 253 I N 3.664 124.249 120.570 0.025 0.000 2.769 253 I HA 0.439 4.614 4.170 0.008 0.000 0.298 253 I C 0.543 176.669 176.117 0.015 0.000 1.128 253 I CA -0.733 60.580 61.300 0.021 0.000 1.031 253 I CB 2.527 40.535 38.000 0.013 0.000 1.235 253 I HN 0.597 nan 8.210 nan 0.000 0.423 254 G N 3.483 112.291 108.800 0.014 0.000 2.539 254 G HA2 0.325 4.290 3.960 0.008 0.000 0.258 254 G HA3 0.325 4.290 3.960 0.008 0.000 0.258 254 G C -0.476 174.428 174.900 0.006 0.000 1.202 254 G CA -0.476 44.630 45.100 0.010 0.000 0.851 254 G HN 0.535 nan 8.290 nan 0.000 0.556 255 K N 0.224 120.627 120.400 0.005 0.000 2.154 255 K HA 0.176 4.501 4.320 0.008 0.000 0.264 255 K C 1.771 178.371 176.600 0.001 0.000 1.008 255 K CA 0.167 56.455 56.287 0.002 0.000 0.937 255 K CB 1.344 33.845 32.500 0.002 0.000 1.002 255 K HN 0.563 nan 8.250 nan 0.000 0.469 256 S N 0.194 115.893 115.700 -0.002 0.000 2.387 256 S HA -0.228 4.247 4.470 0.008 0.000 0.230 256 S C 1.981 176.581 174.600 -0.000 0.000 1.035 256 S CA 1.818 60.018 58.200 -0.001 0.000 1.014 256 S CB -0.517 62.681 63.200 -0.003 0.000 0.836 256 S HN 0.706 nan 8.310 nan 0.000 0.466 257 S N 2.996 118.696 115.700 0.000 0.000 2.399 257 S HA -0.069 4.406 4.470 0.008 0.000 0.231 257 S C 1.997 176.598 174.600 0.002 0.000 1.022 257 S CA 1.013 59.214 58.200 0.001 0.000 0.983 257 S CB -0.991 62.211 63.200 0.002 0.000 0.803 257 S HN 0.879 nan 8.310 nan 0.000 0.480 258 I N -0.783 119.789 120.570 0.002 0.000 2.731 258 I HA 0.426 4.601 4.170 0.008 0.000 0.260 258 I C 2.441 178.558 176.117 -0.000 0.000 1.138 258 I CA 0.607 61.908 61.300 0.001 0.000 1.461 258 I CB -1.063 36.939 38.000 0.003 0.000 1.128 258 I HN 0.235 nan 8.210 nan 0.000 0.438 259 G N 1.792 110.593 108.800 0.001 0.000 2.422 259 G HA2 -0.287 3.678 3.960 0.008 0.000 0.218 259 G HA3 -0.287 3.678 3.960 0.008 0.000 0.218 259 G C 1.772 176.672 174.900 -0.001 0.000 1.146 259 G CA 1.187 46.287 45.100 0.000 0.000 0.769 259 G HN 0.583 nan 8.290 nan 0.000 0.547 260 S N -0.127 115.573 115.700 -0.000 0.000 2.537 260 S HA 0.036 4.511 4.470 0.008 0.000 0.240 260 S C 1.770 176.369 174.600 -0.001 0.000 0.981 260 S CA 1.243 59.443 58.200 -0.001 0.000 0.948 260 S CB -0.071 63.129 63.200 -0.000 0.000 0.759 260 S HN 0.451 nan 8.310 nan 0.000 0.531 261 K N 0.227 120.626 120.400 -0.002 0.000 2.358 261 K HA 0.333 4.658 4.320 0.008 0.000 0.200 261 K C 0.951 177.547 176.600 -0.006 0.000 1.030 261 K CA 0.352 56.637 56.287 -0.003 0.000 1.097 261 K CB 0.514 33.012 32.500 -0.003 0.000 0.862 261 K HN 0.476 nan 8.250 nan 0.000 0.534 262 G N 1.251 110.047 108.800 -0.006 0.000 2.138 262 G HA2 -0.164 3.801 3.960 0.008 0.000 0.193 262 G HA3 -0.164 3.801 3.960 0.008 0.000 0.193 262 G C -0.356 174.538 174.900 -0.010 0.000 0.998 262 G CA -0.573 44.522 45.100 -0.008 0.000 0.668 262 G HN 0.065 nan 8.290 nan 0.000 0.516 263 L N 0.937 122.155 121.223 -0.008 0.000 2.307 263 L HA 0.697 5.041 4.340 0.008 0.000 0.284 263 L C -0.531 176.337 176.870 -0.004 0.000 1.023 263 L CA -0.225 54.610 54.840 -0.009 0.000 0.810 263 L CB 1.589 43.643 42.059 -0.008 0.000 1.231 263 L HN 0.242 nan 8.230 nan 0.000 0.423 264 D N 1.653 122.051 120.400 -0.003 0.000 2.490 264 D HA 0.462 5.107 4.640 0.008 0.000 0.232 264 D C -1.067 175.235 176.300 0.004 0.000 1.053 264 D CA -0.315 53.686 54.000 0.002 0.000 0.914 264 D CB 2.756 43.557 40.800 0.002 0.000 1.431 264 D HN 0.089 nan 8.370 nan 0.000 0.483 265 V N 2.727 122.646 119.914 0.009 0.000 2.370 265 V HA 0.366 4.490 4.120 0.008 0.000 0.279 265 V C -0.268 175.834 176.094 0.013 0.000 1.029 265 V CA -0.680 61.627 62.300 0.012 0.000 0.870 265 V CB 1.026 32.860 31.823 0.019 0.000 0.984 265 V HN 0.407 nan 8.190 nan 0.000 0.451 266 L N 3.627 124.856 121.223 0.009 0.000 2.325 266 L HA 0.663 5.007 4.340 0.008 0.000 0.279 266 L C 1.208 178.082 176.870 0.007 0.000 1.054 266 L CA 0.599 55.443 54.840 0.006 0.000 0.804 266 L CB 1.052 43.112 42.059 0.000 0.000 1.200 266 L HN 0.899 nan 8.230 nan 0.000 0.436 267 G N 2.458 111.262 108.800 0.007 0.000 2.412 267 G HA2 -0.219 3.746 3.960 0.008 0.000 0.297 267 G HA3 -0.219 3.746 3.960 0.008 0.000 0.297 267 G C 0.679 175.587 174.900 0.014 0.000 0.965 267 G CA 0.391 45.492 45.100 0.003 0.000 1.134 267 G HN 1.123 nan 8.290 nan 0.000 0.511 268 G N -0.678 108.150 108.800 0.046 0.000 3.316 268 G HA2 0.473 4.438 3.960 0.008 0.000 0.255 268 G HA3 0.473 4.438 3.960 0.008 0.000 0.255 268 G C 0.005 174.991 174.900 0.143 0.000 0.880 268 G CA -0.112 45.029 45.100 0.069 0.000 1.956 268 G HN 0.830 nan 8.290 nan 0.000 0.634 269 V N 3.433 123.413 119.914 0.109 0.000 2.349 269 V HA 0.267 4.392 4.120 0.008 0.000 0.284 269 V C -0.448 175.715 176.094 0.115 0.000 1.014 269 V CA -0.939 61.477 62.300 0.194 0.000 0.826 269 V CB 1.447 33.281 31.823 0.018 0.000 1.009 269 V HN 0.302 nan 8.190 nan 0.000 0.431 270 I N 3.949 124.656 120.570 0.229 0.000 2.297 270 I HA 0.333 4.507 4.170 0.008 0.000 0.291 270 I C 0.386 176.642 176.117 0.232 0.000 1.033 270 I CA -0.301 61.071 61.300 0.121 0.000 1.253 270 I CB 1.092 39.176 38.000 0.140 0.000 1.396 270 I HN 0.509 nan 8.210 nan 0.000 0.476 271 D N 5.521 126.001 120.400 0.135 0.000 2.382 271 D HA -0.025 4.619 4.640 0.008 0.000 0.245 271 D C 1.227 177.666 176.300 0.231 0.000 1.120 271 D CA 0.028 54.129 54.000 0.169 0.000 0.890 271 D CB 1.569 42.429 40.800 0.100 0.000 1.201 271 D HN 0.542 nan 8.370 nan 0.000 0.433 272 E N 1.798 122.133 120.200 0.224 0.000 2.219 272 E HA -0.159 4.195 4.350 0.008 0.000 0.198 272 E C 0.851 177.544 176.600 0.156 0.000 0.998 272 E CA 0.715 57.235 56.400 0.201 0.000 0.818 272 E CB 0.063 29.872 29.700 0.182 0.000 0.741 272 E HN 0.523 nan 8.360 nan 0.000 0.477 273 G N 0.129 109.017 108.800 0.147 0.000 4.420 273 G HA2 0.161 4.126 3.960 0.008 0.000 0.299 273 G HA3 0.161 4.126 3.960 0.008 0.000 0.299 273 G C -1.219 173.781 174.900 0.166 0.000 1.343 273 G CA -0.355 44.815 45.100 0.118 0.000 1.272 273 G HN 0.182 nan 8.290 nan 0.000 0.610 274 Y N 0.648 120.975 120.300 0.045 0.000 2.406 274 Y HA 0.619 5.173 4.550 0.006 0.000 0.340 274 Y C 0.301 176.220 175.900 0.031 0.000 0.975 274 Y CA -1.305 56.818 58.100 0.038 0.000 1.056 274 Y CB 1.705 40.194 38.460 0.048 0.000 1.210 274 Y HN 0.061 nan 8.280 nan 0.000 0.448 275 R N 3.450 123.509 120.500 -0.735 0.000 2.549 275 R HA 0.277 4.621 4.340 0.008 0.000 0.361 275 R C 0.406 176.350 176.300 -0.593 0.000 0.969 275 R CA 0.208 56.003 56.100 -0.509 0.000 1.158 275 R CB 0.763 30.919 30.300 -0.240 0.000 1.456 275 R HN 0.803 nan 8.270 nan 0.000 0.540 276 G N 0.608 108.759 108.800 -1.080 0.000 2.588 276 G HA2 0.072 4.037 3.960 0.008 0.000 0.278 276 G HA3 0.072 4.037 3.960 0.008 0.000 0.278 276 G C -0.591 174.220 174.900 -0.149 0.000 1.307 276 G CA -0.417 44.409 45.100 -0.457 0.000 1.016 276 G HN 0.129 nan 8.290 nan 0.000 0.503 277 E N -0.409 119.803 120.200 0.021 0.000 2.299 277 E HA 0.064 4.419 4.350 0.008 0.000 0.272 277 E C 0.183 176.891 176.600 0.180 0.000 1.043 277 E CA -0.293 56.152 56.400 0.075 0.000 0.895 277 E CB 0.289 30.021 29.700 0.053 0.000 1.011 277 E HN 0.211 nan 8.360 nan 0.000 0.432 278 I N 4.236 124.911 120.570 0.174 0.000 2.662 278 I HA 0.068 4.243 4.170 0.008 0.000 0.285 278 I C 0.778 176.955 176.117 0.101 0.000 1.161 278 I CA 0.447 61.852 61.300 0.176 0.000 1.415 278 I CB 0.538 38.616 38.000 0.130 0.000 1.385 278 I HN 0.538 nan 8.210 nan 0.000 0.552 279 G N 5.644 114.491 108.800 0.079 0.000 2.513 279 G HA2 0.572 4.537 3.960 0.008 0.000 0.317 279 G HA3 0.572 4.537 3.960 0.008 0.000 0.317 279 G C -1.066 173.849 174.900 0.026 0.000 1.277 279 G CA -0.357 44.772 45.100 0.048 0.000 0.955 279 G HN 0.340 nan 8.290 nan 0.000 0.484 280 V N 3.872 123.800 119.914 0.024 0.000 2.370 280 V HA 0.262 4.387 4.120 0.008 0.000 0.279 280 V C 0.026 176.127 176.094 0.012 0.000 1.029 280 V CA -0.900 61.410 62.300 0.017 0.000 0.870 280 V CB 1.310 33.145 31.823 0.020 0.000 0.984 280 V HN 0.549 nan 8.190 nan 0.000 0.451 281 I N 6.069 126.643 120.570 0.006 0.000 2.421 281 I HA 0.283 4.458 4.170 0.008 0.000 0.291 281 I C 0.114 176.234 176.117 0.004 0.000 1.089 281 I CA 0.473 61.775 61.300 0.003 0.000 1.354 281 I CB 0.299 38.299 38.000 -0.001 0.000 1.413 281 I HN 0.463 nan 8.210 nan 0.000 0.513 282 M N 7.501 127.103 119.600 0.002 0.000 2.383 282 M HA 0.512 4.996 4.480 0.008 0.000 0.325 282 M C -0.630 175.666 176.300 -0.007 0.000 1.092 282 M CA -0.625 54.674 55.300 -0.001 0.000 0.961 282 M CB 3.009 35.609 32.600 -0.001 0.000 1.672 282 M HN 0.467 nan 8.290 nan 0.000 0.438 283 I N 3.271 123.836 120.570 -0.008 0.000 2.509 283 I HA 0.364 4.539 4.170 0.008 0.000 0.293 283 I C -0.681 175.426 176.117 -0.017 0.000 1.020 283 I CA -0.493 60.800 61.300 -0.013 0.000 1.088 283 I CB 1.612 39.607 38.000 -0.009 0.000 1.267 283 I HN 0.622 nan 8.210 nan 0.000 0.430 284 N N 6.667 125.351 118.700 -0.026 0.000 2.500 284 N HA 0.174 4.919 4.740 0.008 0.000 0.236 284 N C 0.258 175.753 175.510 -0.024 0.000 1.022 284 N CA -0.464 52.567 53.050 -0.032 0.000 0.935 284 N CB 1.290 39.745 38.487 -0.053 0.000 1.147 284 N HN 0.490 nan 8.380 nan 0.000 0.512 285 V N 1.050 120.953 119.914 -0.018 0.000 3.596 285 V HA 0.233 4.358 4.120 0.008 0.000 0.289 285 V C 1.009 177.096 176.094 -0.012 0.000 1.336 285 V CA -0.166 62.127 62.300 -0.013 0.000 1.137 285 V CB -1.177 30.641 31.823 -0.009 0.000 0.966 285 V HN 0.548 nan 8.190 nan 0.000 0.428 286 S N 0.877 116.568 115.700 -0.016 0.000 2.655 286 S HA 0.390 4.865 4.470 0.008 0.000 0.265 286 S C 0.883 175.475 174.600 -0.014 0.000 1.240 286 S CA -0.655 57.537 58.200 -0.013 0.000 0.986 286 S CB 1.064 64.256 63.200 -0.015 0.000 0.985 286 S HN 0.344 nan 8.310 nan 0.000 0.562 287 R N 0.859 121.353 120.500 -0.010 0.000 2.310 287 R HA 0.206 4.551 4.340 0.008 0.000 0.202 287 R C 0.389 176.685 176.300 -0.008 0.000 0.933 287 R CA 0.229 56.324 56.100 -0.008 0.000 1.054 287 R CB -0.587 29.711 30.300 -0.004 0.000 0.985 287 R HN 0.750 nan 8.270 nan 0.000 0.489 288 K N 0.269 120.662 120.400 -0.012 0.000 2.466 288 K HA 0.250 4.575 4.320 0.008 0.000 0.260 288 K C -0.520 176.061 176.600 -0.031 0.000 1.011 288 K CA -0.554 55.727 56.287 -0.011 0.000 0.871 288 K CB 1.513 34.013 32.500 -0.000 0.000 1.404 288 K HN -0.094 nan 8.250 nan 0.000 0.450 289 S N 0.681 116.363 115.700 -0.031 0.000 2.592 289 S HA 0.555 5.029 4.470 0.008 0.000 0.271 289 S C 0.137 174.688 174.600 -0.082 0.000 1.326 289 S CA -0.645 57.494 58.200 -0.102 0.000 1.024 289 S CB 0.280 63.432 63.200 -0.080 0.000 0.921 289 S HN 0.574 nan 8.310 nan 0.000 0.527 290 I N 0.613 121.085 120.570 -0.163 0.000 2.802 290 I HA 0.555 4.730 4.170 0.008 0.000 0.298 290 I C -0.977 175.112 176.117 -0.046 0.000 1.176 290 I CA -0.152 61.111 61.300 -0.061 0.000 1.025 290 I CB 2.331 40.305 38.000 -0.044 0.000 1.243 290 I HN 0.808 nan 8.210 nan 0.000 0.424 291 T N 7.250 121.839 114.554 0.059 0.000 2.786 291 T HA 0.583 4.938 4.350 0.008 0.000 0.283 291 T C -0.572 174.160 174.700 0.055 0.000 0.992 291 T CA -0.382 61.783 62.100 0.109 0.000 0.954 291 T CB 0.722 69.688 68.868 0.163 0.000 0.934 291 T HN 0.381 nan 8.240 nan 0.000 0.440 292 L N 4.104 125.354 121.223 0.044 0.000 2.295 292 L HA 0.542 4.887 4.340 0.008 0.000 0.285 292 L C 0.316 177.207 176.870 0.034 0.000 1.035 292 L CA -0.714 54.144 54.840 0.029 0.000 0.806 292 L CB 1.259 43.330 42.059 0.020 0.000 1.214 292 L HN 0.462 nan 8.230 nan 0.000 0.426 293 M N 1.681 121.297 119.600 0.027 0.000 2.283 293 M HA 0.245 4.729 4.480 0.008 0.000 0.314 293 M C 0.238 176.551 176.300 0.021 0.000 1.153 293 M CA -0.443 54.872 55.300 0.024 0.000 1.084 293 M CB 1.087 33.699 32.600 0.020 0.000 1.468 293 M HN 0.490 nan 8.290 nan 0.000 0.474 294 E N 0.964 121.175 120.200 0.019 0.000 2.465 294 E HA -0.046 4.309 4.350 0.008 0.000 0.260 294 E C -0.164 176.445 176.600 0.015 0.000 0.980 294 E CA 0.501 56.911 56.400 0.017 0.000 0.927 294 E CB 0.337 30.045 29.700 0.014 0.000 0.934 294 E HN 0.552 nan 8.360 nan 0.000 0.459 295 R N 1.275 121.784 120.500 0.015 0.000 3.989 295 R HA -0.251 4.094 4.340 0.008 0.000 0.377 295 R C 0.094 176.403 176.300 0.015 0.000 1.158 295 R CA 0.873 56.981 56.100 0.015 0.000 1.035 295 R CB -1.605 28.703 30.300 0.012 0.000 1.557 295 R HN 0.689 nan 8.270 nan 0.000 0.551 296 Q N 2.087 121.897 119.800 0.016 0.000 2.352 296 Q HA 0.150 4.495 4.340 0.008 0.000 0.260 296 Q C -0.438 175.572 176.000 0.015 0.000 0.976 296 Q CA 0.122 55.934 55.803 0.015 0.000 0.881 296 Q CB 0.717 29.464 28.738 0.015 0.000 1.235 296 Q HN 0.050 nan 8.270 nan 0.000 0.419 297 K N 3.700 124.109 120.400 0.014 0.000 2.350 297 K HA 0.096 4.421 4.320 0.008 0.000 0.279 297 K C 0.724 177.333 176.600 0.015 0.000 1.027 297 K CA 0.201 56.498 56.287 0.016 0.000 0.969 297 K CB 0.509 33.017 32.500 0.014 0.000 0.954 297 K HN 0.642 nan 8.250 nan 0.000 0.474 298 I N -2.234 118.346 120.570 0.017 0.000 4.730 298 I HA 0.374 4.549 4.170 0.008 0.000 0.332 298 I C 0.153 176.280 176.117 0.016 0.000 1.299 298 I CA -0.305 61.004 61.300 0.015 0.000 1.294 298 I CB 0.995 39.004 38.000 0.016 0.000 1.317 298 I HN 0.474 nan 8.210 nan 0.000 0.457 299 A N 0.859 123.690 122.820 0.020 0.000 2.493 299 A HA 0.781 5.106 4.320 0.008 0.000 0.300 299 A C -1.743 175.856 177.584 0.026 0.000 1.152 299 A CA -0.573 51.477 52.037 0.020 0.000 0.643 299 A CB 1.267 20.281 19.000 0.023 0.000 1.316 299 A HN 0.287 nan 8.150 nan 0.000 0.469 300 Q N -0.731 119.084 119.800 0.025 0.000 2.397 300 Q HA 0.623 4.967 4.340 0.008 0.000 0.275 300 Q C -1.718 174.305 176.000 0.039 0.000 1.090 300 Q CA -0.731 55.090 55.803 0.031 0.000 0.809 300 Q CB 2.861 31.601 28.738 0.003 0.000 1.362 300 Q HN 0.633 nan 8.270 nan 0.000 0.431 301 L N 3.029 124.300 121.223 0.080 0.000 2.280 301 L HA 0.562 4.907 4.340 0.008 0.000 0.287 301 L C -1.573 175.350 176.870 0.089 0.000 1.023 301 L CA -0.113 54.777 54.840 0.083 0.000 0.819 301 L CB 0.911 43.037 42.059 0.112 0.000 1.212 301 L HN 0.573 nan 8.230 nan 0.000 0.420 302 I N 6.162 126.717 120.570 -0.025 0.000 2.378 302 I HA 0.375 4.550 4.170 0.008 0.000 0.291 302 I C -0.442 175.575 176.117 -0.166 0.000 0.992 302 I CA -0.542 60.708 61.300 -0.082 0.000 1.154 302 I CB 1.727 39.653 38.000 -0.123 0.000 1.315 302 I HN 0.487 nan 8.210 nan 0.000 0.448 303 I N 7.256 127.767 120.570 -0.098 0.000 2.312 303 I HA 0.325 4.500 4.170 0.008 0.000 0.291 303 I C -0.331 175.700 176.117 -0.144 0.000 1.031 303 I CA -0.145 61.074 61.300 -0.134 0.000 1.293 303 I CB 0.512 38.479 38.000 -0.054 0.000 1.403 303 I HN 0.316 nan 8.210 nan 0.000 0.484 304 L N 8.278 129.302 121.223 -0.332 0.000 2.319 304 L HA 0.615 4.960 4.340 0.008 0.000 0.267 304 L C -2.346 174.522 176.870 -0.004 0.000 1.011 304 L CA -2.048 52.653 54.840 -0.232 0.000 0.818 304 L CB 2.209 43.951 42.059 -0.528 0.000 1.316 304 L HN 0.328 nan 8.230 nan 0.000 0.432 305 P HA 0.104 nan 4.420 nan 0.000 0.278 305 P C -0.825 176.559 177.300 0.141 0.000 1.238 305 P CA -0.429 62.572 63.100 -0.164 0.000 0.794 305 P CB 1.232 32.815 31.700 -0.194 0.000 0.955 306 C N 3.147 122.486 119.300 0.064 0.000 2.443 306 C HA 0.488 4.953 4.460 0.008 0.000 0.369 306 C C 0.655 175.672 174.990 0.045 0.000 1.241 306 C CA 0.442 59.549 59.018 0.148 0.000 2.413 306 C CB -0.113 27.696 27.740 0.115 0.000 2.451 306 C HN 0.542 nan 8.230 nan 0.000 0.595 307 K N 1.818 122.242 120.400 0.039 0.000 2.668 307 K HA 0.276 4.601 4.320 0.008 0.000 0.246 307 K C -0.905 175.706 176.600 0.017 0.000 0.976 307 K CA -0.061 56.240 56.287 0.022 0.000 0.902 307 K CB 0.111 32.617 32.500 0.010 0.000 1.172 307 K HN 0.862 nan 8.250 nan 0.000 0.452 308 H N 3.861 122.912 119.070 -0.031 0.000 2.519 308 H HA 0.446 5.007 4.556 0.008 0.000 0.316 308 H C -0.966 174.347 175.328 -0.026 0.000 1.065 308 H CA -0.122 55.907 56.048 -0.033 0.000 1.264 308 H CB 1.119 30.865 29.762 -0.027 0.000 1.413 308 H HN 0.639 nan 8.280 nan 0.000 0.465 309 E N 3.511 123.489 120.200 -0.370 0.000 2.312 309 E HA 0.256 4.611 4.350 0.008 0.000 0.267 309 E C -0.688 175.755 176.600 -0.262 0.000 0.894 309 E CA -1.110 55.175 56.400 -0.191 0.000 0.773 309 E CB 3.279 32.900 29.700 -0.131 0.000 1.241 309 E HN 0.294 nan 8.360 nan 0.000 0.432 310 V N 2.278 122.137 119.914 -0.091 0.000 2.509 310 V HA 0.174 4.298 4.120 0.008 0.000 0.284 310 V C -0.050 176.007 176.094 -0.062 0.000 1.047 310 V CA -0.752 61.517 62.300 -0.053 0.000 0.952 310 V CB 0.984 32.814 31.823 0.013 0.000 0.988 310 V HN 0.436 nan 8.190 nan 0.000 0.469 311 L N 4.650 125.837 121.223 -0.060 0.000 2.313 311 L HA 0.387 4.732 4.340 0.008 0.000 0.282 311 L C 0.346 177.198 176.870 -0.029 0.000 1.092 311 L CA 0.417 55.227 54.840 -0.050 0.000 0.831 311 L CB 0.341 42.368 42.059 -0.052 0.000 1.159 311 L HN 0.680 nan 8.230 nan 0.000 0.442 312 E N 2.046 122.230 120.200 -0.025 0.000 2.191 312 E HA 0.257 4.611 4.350 0.008 0.000 0.263 312 E C -0.912 175.678 176.600 -0.016 0.000 0.881 312 E CA -0.918 55.472 56.400 -0.017 0.000 0.757 312 E CB 1.703 31.395 29.700 -0.014 0.000 1.147 312 E HN 0.375 nan 8.360 nan 0.000 0.414 313 Q N 1.654 121.446 119.800 -0.013 0.000 2.337 313 Q HA 0.423 4.768 4.340 0.008 0.000 0.270 313 Q C -0.323 175.671 176.000 -0.010 0.000 1.002 313 Q CA 0.606 56.401 55.803 -0.012 0.000 0.888 313 Q CB 1.003 29.735 28.738 -0.010 0.000 1.222 313 Q HN 0.686 nan 8.270 nan 0.000 0.400 314 G N 2.150 110.943 108.800 -0.011 0.000 2.489 314 G HA2 0.371 4.336 3.960 0.008 0.000 0.305 314 G HA3 0.371 4.336 3.960 0.008 0.000 0.305 314 G C -1.794 173.101 174.900 -0.009 0.000 1.311 314 G CA -0.953 44.142 45.100 -0.009 0.000 0.813 314 G HN 0.469 nan 8.290 nan 0.000 0.480 315 K N 0.496 120.891 120.400 -0.008 0.000 2.253 315 K HA 0.644 4.969 4.320 0.008 0.000 0.277 315 K C 0.155 176.750 176.600 -0.008 0.000 1.053 315 K CA -0.322 55.961 56.287 -0.007 0.000 0.892 315 K CB 0.942 33.438 32.500 -0.006 0.000 1.102 315 K HN 0.373 nan 8.250 nan 0.000 0.469 316 V N 0.000 119.909 119.914 -0.008 0.000 2.409 316 V HA 0.000 4.125 4.120 0.008 0.000 0.244 316 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 316 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556