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 1dut_1_A DATA FIRST_RESID 1 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 I N 3.458 123.999 120.570 -0.048 0.000 2.471 2 I HA 0.500 4.672 4.170 0.003 0.000 0.286 2 I C -0.000 176.082 176.117 -0.058 0.000 1.079 2 I CA -0.238 61.035 61.300 -0.045 0.000 1.398 2 I CB 0.150 38.131 38.000 -0.032 0.000 1.403 2 I HN 0.773 nan 8.210 nan 0.000 0.530 3 I N 2.854 123.387 120.570 -0.061 0.000 3.042 3 I HA 0.686 4.857 4.170 0.003 0.000 0.310 3 I C -0.640 175.448 176.117 -0.049 0.000 1.117 3 I CA -0.827 60.434 61.300 -0.066 0.000 1.003 3 I CB 2.664 40.610 38.000 -0.091 0.000 1.228 3 I HN 0.454 nan 8.210 nan 0.000 0.443 4 E N 1.593 121.766 120.200 -0.044 0.000 2.263 4 E HA 0.646 4.998 4.350 0.003 0.000 0.268 4 E C -0.688 175.894 176.600 -0.030 0.000 0.884 4 E CA -0.614 55.765 56.400 -0.034 0.000 0.766 4 E CB 2.009 31.688 29.700 -0.035 0.000 1.196 4 E HN 1.209 nan 8.360 nan 0.000 0.416 5 G N 2.780 111.566 108.800 -0.024 0.000 2.459 5 G HA2 -0.117 3.845 3.960 0.003 0.000 0.685 5 G HA3 -0.117 3.845 3.960 0.003 0.000 0.685 5 G C -0.475 174.414 174.900 -0.017 0.000 1.303 5 G CA -0.189 44.900 45.100 -0.018 0.000 0.907 5 G HN 0.640 nan 8.290 nan 0.000 0.632 6 D N -0.794 119.599 120.400 -0.011 0.000 2.462 6 D HA 0.246 4.888 4.640 0.003 0.000 0.221 6 D C 1.513 177.811 176.300 -0.003 0.000 1.173 6 D CA 0.822 54.817 54.000 -0.008 0.000 0.831 6 D CB 0.175 40.972 40.800 -0.005 0.000 1.001 6 D HN 1.047 nan 8.370 nan 0.000 0.499 7 G N 0.826 109.624 108.800 -0.004 0.000 3.181 7 G HA2 0.264 4.226 3.960 0.003 0.000 0.219 7 G HA3 0.264 4.226 3.960 0.003 0.000 0.219 7 G C 0.281 175.184 174.900 0.004 0.000 1.182 7 G CA -0.235 44.866 45.100 0.002 0.000 0.791 7 G HN 0.398 nan 8.290 nan 0.000 0.537 8 I N 0.140 120.709 120.570 -0.001 0.000 2.569 8 I HA 0.518 4.690 4.170 0.003 0.000 0.290 8 I C -1.239 174.892 176.117 0.022 0.000 1.088 8 I CA -1.153 60.150 61.300 0.004 0.000 1.047 8 I CB 2.079 40.050 38.000 -0.048 0.000 1.237 8 I HN -0.213 nan 8.210 nan 0.000 0.421 9 L N 5.682 126.947 121.223 0.069 0.000 2.334 9 L HA 0.505 4.847 4.340 0.003 0.000 0.272 9 L C -0.273 176.701 176.870 0.174 0.000 1.020 9 L CA -0.968 53.922 54.840 0.084 0.000 0.812 9 L CB 1.267 43.363 42.059 0.061 0.000 1.264 9 L HN 0.508 nan 8.230 nan 0.000 0.439 10 D N 2.010 122.488 120.400 0.130 0.000 2.414 10 D HA 0.127 4.769 4.640 0.003 0.000 0.242 10 D C -0.298 176.065 176.300 0.104 0.000 1.129 10 D CA 0.266 54.363 54.000 0.162 0.000 0.885 10 D CB 1.271 42.119 40.800 0.080 0.000 1.198 10 D HN 0.449 nan 8.370 nan 0.000 0.437 11 K N 1.035 121.458 120.400 0.038 0.000 2.238 11 K HA 0.567 4.889 4.320 0.003 0.000 0.239 11 K C -0.245 176.291 176.600 -0.107 0.000 0.987 11 K CA -0.943 55.267 56.287 -0.128 0.000 0.857 11 K CB 1.847 34.090 32.500 -0.429 0.000 1.154 11 K HN 0.117 nan 8.250 nan 0.000 0.439 12 R N 0.577 121.015 120.500 -0.102 0.000 2.594 12 R HA 0.074 4.415 4.340 0.003 0.000 0.272 12 R C 0.929 177.167 176.300 -0.103 0.000 1.074 12 R CA 0.017 56.071 56.100 -0.077 0.000 1.105 12 R CB 0.672 30.935 30.300 -0.063 0.000 1.008 12 R HN 0.760 nan 8.270 nan 0.000 0.472 13 S N 2.004 117.659 115.700 -0.075 0.000 2.402 13 S HA -0.225 4.247 4.470 0.003 0.000 0.233 13 S C 1.222 175.771 174.600 -0.085 0.000 1.030 13 S CA 1.974 60.129 58.200 -0.076 0.000 1.003 13 S CB -0.216 62.955 63.200 -0.048 0.000 0.813 13 S HN 0.672 nan 8.310 nan 0.000 0.477 14 E N 1.106 121.262 120.200 -0.075 0.000 2.285 14 E HA 0.026 4.377 4.350 0.003 0.000 0.194 14 E C -0.154 176.394 176.600 -0.086 0.000 0.997 14 E CA 0.426 56.785 56.400 -0.068 0.000 0.845 14 E CB -0.147 29.522 29.700 -0.051 0.000 0.782 14 E HN 0.355 nan 8.360 nan 0.000 0.491 15 D N 0.532 120.863 120.400 -0.115 0.000 2.341 15 D HA 0.156 4.798 4.640 0.003 0.000 0.245 15 D C 0.680 176.877 176.300 -0.172 0.000 1.106 15 D CA 0.263 54.180 54.000 -0.137 0.000 0.905 15 D CB 1.458 42.163 40.800 -0.159 0.000 1.202 15 D HN 0.137 nan 8.370 nan 0.000 0.426 16 A N 1.812 124.544 122.820 -0.146 0.000 1.975 16 A HA 0.326 4.648 4.320 0.003 0.000 0.215 16 A C 1.043 178.508 177.584 -0.199 0.000 1.170 16 A CA 1.217 53.166 52.037 -0.146 0.000 0.656 16 A CB 0.001 18.942 19.000 -0.098 0.000 0.821 16 A HN 0.532 nan 8.150 nan 0.000 0.449 17 G N -2.553 106.119 108.800 -0.213 0.000 2.680 17 G HA2 0.537 4.498 3.960 0.003 0.000 0.290 17 G HA3 0.537 4.498 3.960 0.003 0.000 0.290 17 G C -1.398 173.324 174.900 -0.296 0.000 1.355 17 G CA -0.661 44.304 45.100 -0.224 0.000 0.903 17 G HN 0.084 nan 8.290 nan 0.000 0.474 18 Y N 0.425 120.700 120.300 -0.043 0.000 2.323 18 Y HA 0.320 4.871 4.550 0.002 0.000 0.331 18 Y C 0.255 176.140 175.900 -0.025 0.000 1.092 18 Y CA -0.671 57.410 58.100 -0.033 0.000 1.150 18 Y CB 1.368 39.808 38.460 -0.033 0.000 1.200 18 Y HN 0.258 nan 8.280 nan 0.000 0.472 19 D N 2.614 123.085 120.400 0.117 0.000 2.389 19 D HA 0.202 4.843 4.640 0.003 0.000 0.247 19 D C -0.783 175.559 176.300 0.069 0.000 1.128 19 D CA 0.027 54.067 54.000 0.066 0.000 0.884 19 D CB 1.254 42.077 40.800 0.038 0.000 1.194 19 D HN 0.186 nan 8.370 nan 0.000 0.441 20 L N 2.673 123.924 121.223 0.046 0.000 2.334 20 L HA 0.404 4.746 4.340 0.003 0.000 0.276 20 L C -0.668 176.214 176.870 0.021 0.000 1.014 20 L CA -0.804 54.057 54.840 0.034 0.000 0.815 20 L CB 1.462 43.541 42.059 0.033 0.000 1.268 20 L HN 0.179 nan 8.230 nan 0.000 0.428 21 L N 2.335 123.567 121.223 0.015 0.000 2.346 21 L HA 0.696 5.038 4.340 0.003 0.000 0.274 21 L C 0.222 177.094 176.870 0.004 0.000 1.007 21 L CA -0.827 54.018 54.840 0.008 0.000 0.818 21 L CB 1.415 43.478 42.059 0.007 0.000 1.284 21 L HN 0.696 nan 8.230 nan 0.000 0.424 22 A N 1.892 124.710 122.820 -0.002 0.000 2.488 22 A HA 0.515 4.837 4.320 0.003 0.000 0.249 22 A C 1.031 178.611 177.584 -0.006 0.000 1.083 22 A CA 0.417 52.450 52.037 -0.006 0.000 0.768 22 A CB 0.228 19.218 19.000 -0.018 0.000 1.017 22 A HN 0.956 nan 8.150 nan 0.000 0.496 23 A N 2.589 125.408 122.820 -0.002 0.000 2.169 23 A HA 0.281 4.603 4.320 0.003 0.000 0.212 23 A C 0.812 178.394 177.584 -0.003 0.000 1.153 23 A CA 1.282 53.318 52.037 -0.000 0.000 0.756 23 A CB -0.290 18.712 19.000 0.004 0.000 0.813 23 A HN 0.914 nan 8.150 nan 0.000 0.471 24 K N -1.069 119.325 120.400 -0.010 0.000 2.607 24 K HA 0.403 4.724 4.320 0.003 0.000 0.287 24 K C -1.020 175.560 176.600 -0.034 0.000 0.996 24 K CA -0.834 55.445 56.287 -0.013 0.000 0.876 24 K CB 0.871 33.370 32.500 -0.002 0.000 1.496 24 K HN 0.012 nan 8.250 nan 0.000 0.415 25 E N 1.804 121.977 120.200 -0.046 0.000 2.376 25 E HA 0.117 4.469 4.350 0.003 0.000 0.266 25 E C -0.682 175.824 176.600 -0.156 0.000 1.009 25 E CA -0.326 56.005 56.400 -0.115 0.000 0.902 25 E CB 0.535 30.174 29.700 -0.101 0.000 0.972 25 E HN 0.357 nan 8.360 nan 0.000 0.439 26 I N 4.227 124.647 120.570 -0.251 0.000 2.582 26 I HA 0.245 4.416 4.170 0.003 0.000 0.292 26 I C -0.832 175.083 176.117 -0.336 0.000 1.066 26 I CA -0.680 60.507 61.300 -0.188 0.000 1.053 26 I CB 1.608 39.559 38.000 -0.082 0.000 1.241 26 I HN 0.636 nan 8.210 nan 0.000 0.421 27 H N 5.502 124.576 119.070 0.006 0.000 2.489 27 H HA 0.674 5.231 4.556 0.001 0.000 0.343 27 H C -0.861 174.471 175.328 0.006 0.000 1.086 27 H CA -0.443 55.608 56.048 0.005 0.000 1.198 27 H CB 2.024 31.789 29.762 0.005 0.000 1.490 27 H HN 0.345 nan 8.280 nan 0.000 0.504 28 L N 4.359 125.640 121.223 0.096 0.000 2.372 28 L HA 0.357 4.699 4.340 0.003 0.000 0.274 28 L C -0.668 176.233 176.870 0.051 0.000 0.988 28 L CA -0.399 54.475 54.840 0.058 0.000 0.833 28 L CB 1.411 43.488 42.059 0.029 0.000 1.236 28 L HN 0.375 nan 8.230 nan 0.000 0.410 29 L N 3.779 125.028 121.223 0.044 0.000 2.456 29 L HA 0.435 4.777 4.340 0.003 0.000 0.257 29 L C -2.037 174.847 176.870 0.023 0.000 1.162 29 L CA -1.833 53.026 54.840 0.032 0.000 0.808 29 L CB 0.753 42.826 42.059 0.025 0.000 1.136 29 L HN 0.264 nan 8.230 nan 0.000 0.466 30 P HA 0.012 nan 4.420 nan 0.000 0.261 30 P C 0.525 177.833 177.300 0.013 0.000 1.183 30 P CA 1.005 64.114 63.100 0.014 0.000 0.761 30 P CB 0.538 32.245 31.700 0.012 0.000 0.785 31 G N 1.962 110.769 108.800 0.012 0.000 2.176 31 G HA2 -0.248 3.714 3.960 0.003 0.000 0.253 31 G HA3 -0.248 3.714 3.960 0.003 0.000 0.253 31 G C 0.142 175.049 174.900 0.012 0.000 0.979 31 G CA -0.333 44.774 45.100 0.011 0.000 0.641 31 G HN 0.537 nan 8.290 nan 0.000 0.530 32 E N 0.061 120.270 120.200 0.015 0.000 2.331 32 E HA 0.475 4.827 4.350 0.003 0.000 0.272 32 E C -0.029 176.580 176.600 0.015 0.000 1.036 32 E CA -0.317 56.093 56.400 0.016 0.000 0.864 32 E CB 1.675 31.388 29.700 0.022 0.000 1.035 32 E HN 0.190 nan 8.360 nan 0.000 0.408 33 V N 3.312 123.234 119.914 0.014 0.000 2.495 33 V HA 0.457 4.579 4.120 0.003 0.000 0.298 33 V C -0.229 175.873 176.094 0.014 0.000 1.031 33 V CA -0.747 61.561 62.300 0.012 0.000 0.871 33 V CB 1.625 33.454 31.823 0.010 0.000 0.988 33 V HN 0.599 nan 8.190 nan 0.000 0.432 34 K N 2.190 122.598 120.400 0.013 0.000 2.502 34 K HA 0.691 5.013 4.320 0.003 0.000 0.257 34 K C -1.550 175.057 176.600 0.012 0.000 0.938 34 K CA -0.682 55.614 56.287 0.014 0.000 0.819 34 K CB 2.820 35.330 32.500 0.016 0.000 1.333 34 K HN 0.436 nan 8.250 nan 0.000 0.434 35 V N 4.513 124.435 119.914 0.013 0.000 2.334 35 V HA 0.302 4.424 4.120 0.003 0.000 0.267 35 V C -0.115 175.988 176.094 0.014 0.000 1.040 35 V CA -0.547 61.761 62.300 0.013 0.000 0.866 35 V CB 0.406 32.238 31.823 0.016 0.000 1.019 35 V HN 0.581 nan 8.190 nan 0.000 0.468 36 I N 8.840 129.417 120.570 0.011 0.000 2.396 36 I HA 0.270 4.442 4.170 0.003 0.000 0.289 36 I C -1.846 174.280 176.117 0.014 0.000 1.056 36 I CA -1.651 59.655 61.300 0.009 0.000 1.365 36 I CB 1.439 39.441 38.000 0.002 0.000 1.407 36 I HN 0.393 nan 8.210 nan 0.000 0.509 37 P HA 0.096 nan 4.420 nan 0.000 0.275 37 P C 0.298 177.608 177.300 0.017 0.000 1.227 37 P CA -0.160 62.953 63.100 0.021 0.000 0.781 37 P CB 1.337 33.048 31.700 0.019 0.000 0.906 38 T N -2.393 112.174 114.554 0.022 0.000 2.959 38 T HA 0.290 4.642 4.350 0.003 0.000 0.254 38 T C 1.367 176.075 174.700 0.013 0.000 1.003 38 T CA 0.701 62.811 62.100 0.017 0.000 0.950 38 T CB -0.603 68.278 68.868 0.022 0.000 1.090 38 T HN 0.576 nan 8.240 nan 0.000 0.503 39 G N 1.466 110.275 108.800 0.016 0.000 2.184 39 G HA2 -0.249 3.713 3.960 0.003 0.000 0.264 39 G HA3 -0.249 3.713 3.960 0.003 0.000 0.264 39 G C 0.251 175.153 174.900 0.004 0.000 0.975 39 G CA 0.515 45.621 45.100 0.009 0.000 0.642 39 G HN 1.618 nan 8.290 nan 0.000 0.536 40 V N -1.914 118.006 119.914 0.009 0.000 2.617 40 V HA 0.885 5.007 4.120 0.003 0.000 0.298 40 V C -0.048 176.048 176.094 0.004 0.000 1.048 40 V CA -0.938 61.360 62.300 -0.002 0.000 0.964 40 V CB 1.661 33.477 31.823 -0.012 0.000 1.004 40 V HN 0.310 nan 8.190 nan 0.000 0.466 41 K N 4.606 124.995 120.400 -0.020 0.000 2.385 41 K HA 0.872 5.194 4.320 0.003 0.000 0.248 41 K C -1.478 175.098 176.600 -0.040 0.000 0.955 41 K CA -0.764 55.501 56.287 -0.038 0.000 0.816 41 K CB 2.190 34.649 32.500 -0.069 0.000 1.250 41 K HN 0.790 nan 8.250 nan 0.000 0.434 42 L N -2.288 118.913 121.223 -0.037 0.000 2.568 42 L HA 0.604 4.946 4.340 0.003 0.000 0.257 42 L C -0.992 175.863 176.870 -0.025 0.000 1.024 42 L CA -1.020 53.797 54.840 -0.038 0.000 0.854 42 L CB 1.209 43.238 42.059 -0.050 0.000 1.460 42 L HN 0.522 nan 8.230 nan 0.000 0.409 43 M N 2.383 121.968 119.600 -0.026 0.000 2.023 43 M HA 0.496 4.978 4.480 0.003 0.000 0.325 43 M C -1.048 175.256 176.300 0.006 0.000 0.963 43 M CA -0.318 54.979 55.300 -0.005 0.000 0.928 43 M CB 1.397 33.991 32.600 -0.011 0.000 1.429 43 M HN 0.532 nan 8.290 nan 0.000 0.404 44 L N 5.481 126.727 121.223 0.039 0.000 2.461 44 L HA 0.277 4.619 4.340 0.003 0.000 0.272 44 L C -1.608 175.306 176.870 0.074 0.000 1.197 44 L CA -1.544 53.328 54.840 0.053 0.000 0.836 44 L CB 0.217 42.341 42.059 0.108 0.000 1.105 44 L HN 0.339 nan 8.230 nan 0.000 0.477 45 P HA 0.039 nan 4.420 nan 0.000 0.271 45 P C -0.916 176.530 177.300 0.243 0.000 1.216 45 P CA -0.297 62.873 63.100 0.117 0.000 0.776 45 P CB 0.513 32.229 31.700 0.026 0.000 0.881 46 K N 1.203 121.714 120.400 0.184 0.000 2.484 46 K HA 0.226 4.548 4.320 0.003 0.000 0.280 46 K C 1.221 177.923 176.600 0.170 0.000 1.013 46 K CA 1.205 57.581 56.287 0.149 0.000 1.029 46 K CB -0.284 32.269 32.500 0.089 0.000 0.902 46 K HN 0.858 nan 8.250 nan 0.000 0.481 47 G N 2.348 111.184 108.800 0.060 0.000 2.179 47 G HA2 -0.238 3.723 3.960 0.003 0.000 0.220 47 G HA3 -0.238 3.723 3.960 0.003 0.000 0.220 47 G C -0.716 173.941 174.900 -0.404 0.000 0.990 47 G CA -0.283 44.715 45.100 -0.171 0.000 0.646 47 G HN 0.562 nan 8.290 nan 0.000 0.517 48 Y N -0.646 119.730 120.300 0.127 0.000 2.665 48 Y HA 0.795 5.346 4.550 0.003 0.000 0.336 48 Y C 0.220 176.268 175.900 0.246 0.000 1.085 48 Y CA -1.010 57.179 58.100 0.148 0.000 1.096 48 Y CB 1.187 39.672 38.460 0.043 0.000 1.301 48 Y HN 0.387 nan 8.280 nan 0.000 0.493 49 W N -0.643 120.777 121.300 0.200 0.000 3.047 49 W HA 0.841 5.502 4.660 0.002 0.000 0.341 49 W C -1.293 175.297 176.519 0.119 0.000 1.225 49 W CA -1.888 55.530 57.345 0.122 0.000 1.150 49 W CB 1.336 30.841 29.460 0.075 0.000 1.470 49 W HN 0.791 nan 8.180 nan 0.000 0.578 50 G N 1.454 110.351 108.800 0.161 0.000 2.461 50 G HA2 0.566 4.528 3.960 0.003 0.000 0.323 50 G HA3 0.566 4.528 3.960 0.003 0.000 0.323 50 G C -2.290 172.600 174.900 -0.016 0.000 1.229 50 G CA -0.888 44.173 45.100 -0.065 0.000 0.941 50 G HN 0.488 nan 8.290 nan 0.000 0.477 51 L N 3.179 124.266 121.223 -0.225 0.000 2.296 51 L HA 0.602 4.944 4.340 0.003 0.000 0.286 51 L C -0.388 176.483 176.870 0.002 0.000 1.023 51 L CA -0.793 54.017 54.840 -0.050 0.000 0.812 51 L CB 1.087 43.026 42.059 -0.199 0.000 1.223 51 L HN 0.379 nan 8.230 nan 0.000 0.421 52 I N 6.693 127.297 120.570 0.057 0.000 2.331 52 I HA 0.404 4.576 4.170 0.003 0.000 0.292 52 I C -0.299 175.841 176.117 0.038 0.000 0.998 52 I CA -0.385 60.938 61.300 0.039 0.000 1.267 52 I CB 1.486 39.508 38.000 0.038 0.000 1.386 52 I HN 0.650 nan 8.210 nan 0.000 0.476 53 I N 3.612 124.196 120.570 0.024 0.000 2.865 53 I HA 0.607 4.779 4.170 0.003 0.000 0.302 53 I C 0.169 176.295 176.117 0.015 0.000 1.140 53 I CA -0.484 60.829 61.300 0.022 0.000 1.021 53 I CB 2.359 40.368 38.000 0.016 0.000 1.233 53 I HN 0.597 nan 8.210 nan 0.000 0.427 54 G N 4.300 113.108 108.800 0.014 0.000 2.467 54 G HA2 0.274 4.236 3.960 0.003 0.000 0.257 54 G HA3 0.274 4.236 3.960 0.003 0.000 0.257 54 G C -0.731 174.172 174.900 0.005 0.000 1.227 54 G CA -0.506 44.600 45.100 0.010 0.000 0.835 54 G HN 0.619 nan 8.290 nan 0.000 0.556 55 K N 0.695 121.098 120.400 0.004 0.000 2.270 55 K HA 0.101 4.423 4.320 0.003 0.000 0.276 55 K C 1.751 178.351 176.600 -0.000 0.000 1.023 55 K CA 0.267 56.554 56.287 -0.000 0.000 0.955 55 K CB 1.242 33.742 32.500 -0.000 0.000 0.975 55 K HN 0.609 nan 8.250 nan 0.000 0.471 56 S N 0.727 116.426 115.700 -0.003 0.000 2.382 56 S HA -0.202 4.269 4.470 0.003 0.000 0.228 56 S C 1.979 176.578 174.600 -0.002 0.000 1.027 56 S CA 1.665 59.864 58.200 -0.002 0.000 0.991 56 S CB -0.363 62.834 63.200 -0.004 0.000 0.823 56 S HN 0.697 nan 8.310 nan 0.000 0.469 57 S N 3.432 119.131 115.700 -0.003 0.000 2.370 57 S HA -0.151 4.321 4.470 0.003 0.000 0.226 57 S C 2.061 176.661 174.600 -0.001 0.000 1.033 57 S CA 1.273 59.472 58.200 -0.002 0.000 1.011 57 S CB -1.101 62.097 63.200 -0.003 0.000 0.852 57 S HN 0.889 nan 8.310 nan 0.000 0.457 58 I N 0.112 120.681 120.570 -0.001 0.000 2.716 58 I HA 0.382 4.554 4.170 0.003 0.000 0.259 58 I C 2.343 178.461 176.117 0.001 0.000 1.172 58 I CA 0.899 62.199 61.300 -0.001 0.000 1.478 58 I CB -0.945 37.055 38.000 -0.001 0.000 1.104 58 I HN 0.253 nan 8.210 nan 0.000 0.439 59 G N 1.350 110.151 108.800 0.002 0.000 2.432 59 G HA2 -0.261 3.701 3.960 0.003 0.000 0.219 59 G HA3 -0.261 3.701 3.960 0.003 0.000 0.219 59 G C 1.737 176.638 174.900 0.003 0.000 1.135 59 G CA 1.000 46.102 45.100 0.003 0.000 0.767 59 G HN 0.598 nan 8.290 nan 0.000 0.550 60 S N -0.111 115.591 115.700 0.002 0.000 2.515 60 S HA 0.102 4.574 4.470 0.003 0.000 0.231 60 S C 1.847 176.448 174.600 0.003 0.000 0.987 60 S CA 0.924 59.125 58.200 0.002 0.000 0.936 60 S CB 0.071 63.272 63.200 0.001 0.000 0.766 60 S HN 0.172 nan 8.310 nan 0.000 0.528 61 K N 1.104 121.506 120.400 0.003 0.000 2.426 61 K HA 0.367 4.689 4.320 0.003 0.000 0.193 61 K C 1.147 177.750 176.600 0.005 0.000 1.028 61 K CA 0.478 56.767 56.287 0.003 0.000 1.047 61 K CB -0.233 32.269 32.500 0.003 0.000 0.821 61 K HN 0.513 nan 8.250 nan 0.000 0.513 62 G N 0.652 109.455 108.800 0.005 0.000 2.165 62 G HA2 -0.205 3.757 3.960 0.003 0.000 0.226 62 G HA3 -0.205 3.757 3.960 0.003 0.000 0.226 62 G C -0.776 174.127 174.900 0.006 0.000 1.035 62 G CA -0.401 44.702 45.100 0.006 0.000 0.744 62 G HN 0.092 nan 8.290 nan 0.000 0.501 63 L N 0.696 121.922 121.223 0.005 0.000 2.322 63 L HA 0.809 5.150 4.340 0.003 0.000 0.281 63 L C -0.252 176.622 176.870 0.006 0.000 1.014 63 L CA -0.763 54.080 54.840 0.005 0.000 0.815 63 L CB 1.871 43.931 42.059 0.003 0.000 1.247 63 L HN 0.225 nan 8.230 nan 0.000 0.421 64 D N 1.642 122.047 120.400 0.007 0.000 2.350 64 D HA 0.543 5.185 4.640 0.003 0.000 0.238 64 D C -1.248 175.058 176.300 0.010 0.000 0.989 64 D CA -0.259 53.746 54.000 0.009 0.000 0.921 64 D CB 2.356 43.161 40.800 0.009 0.000 1.297 64 D HN 0.155 nan 8.370 nan 0.000 0.490 65 V N 2.808 122.729 119.914 0.012 0.000 2.394 65 V HA 0.395 4.517 4.120 0.003 0.000 0.282 65 V C -0.296 175.807 176.094 0.015 0.000 1.031 65 V CA -0.651 61.657 62.300 0.014 0.000 0.881 65 V CB 1.216 33.049 31.823 0.017 0.000 0.982 65 V HN 0.426 nan 8.190 nan 0.000 0.451 66 L N 3.726 124.956 121.223 0.012 0.000 2.334 66 L HA 0.943 5.285 4.340 0.003 0.000 0.270 66 L C 0.920 177.796 176.870 0.011 0.000 1.018 66 L CA 1.330 56.177 54.840 0.011 0.000 0.811 66 L CB 1.138 43.201 42.059 0.007 0.000 1.271 66 L HN 0.895 nan 8.230 nan 0.000 0.443 67 G N 1.600 110.406 108.800 0.009 0.000 2.574 67 G HA2 0.163 4.125 3.960 0.003 0.000 0.286 67 G HA3 0.163 4.125 3.960 0.003 0.000 0.286 67 G C 0.617 175.532 174.900 0.025 0.000 1.212 67 G CA 0.146 45.250 45.100 0.007 0.000 0.979 67 G HN 1.933 nan 8.290 nan 0.000 0.557 68 G N -3.256 105.559 108.800 0.025 0.000 2.148 68 G HA2 0.226 4.188 3.960 0.003 0.000 0.157 68 G HA3 0.226 4.188 3.960 0.003 0.000 0.157 68 G C 0.014 174.986 174.900 0.120 0.000 1.012 68 G CA 0.615 45.751 45.100 0.059 0.000 0.677 68 G HN 1.824 nan 8.290 nan 0.000 0.506 69 V N 2.718 122.687 119.914 0.093 0.000 2.370 69 V HA 0.592 4.714 4.120 0.003 0.000 0.283 69 V C 0.181 176.326 176.094 0.086 0.000 1.023 69 V CA -0.891 61.509 62.300 0.166 0.000 0.857 69 V CB 1.579 33.425 31.823 0.038 0.000 0.985 69 V HN 0.253 nan 8.190 nan 0.000 0.443 70 I N 3.891 124.564 120.570 0.172 0.000 2.355 70 I HA 0.409 4.581 4.170 0.003 0.000 0.288 70 I C 0.156 176.395 176.117 0.204 0.000 0.999 70 I CA -0.423 60.925 61.300 0.080 0.000 1.163 70 I CB 1.362 39.420 38.000 0.096 0.000 1.316 70 I HN 0.542 nan 8.210 nan 0.000 0.454 71 D N 5.079 125.566 120.400 0.145 0.000 2.339 71 D HA 0.010 4.652 4.640 0.003 0.000 0.245 71 D C 1.180 177.603 176.300 0.205 0.000 1.115 71 D CA -0.170 53.933 54.000 0.172 0.000 0.917 71 D CB 1.936 42.797 40.800 0.102 0.000 1.192 71 D HN 0.580 nan 8.370 nan 0.000 0.428 72 E N 1.761 122.079 120.200 0.197 0.000 2.187 72 E HA -0.194 4.158 4.350 0.003 0.000 0.199 72 E C 1.526 178.209 176.600 0.139 0.000 1.004 72 E CA 1.284 57.787 56.400 0.172 0.000 0.813 72 E CB -0.142 29.649 29.700 0.153 0.000 0.736 72 E HN 0.625 nan 8.360 nan 0.000 0.468 73 G N -0.320 108.557 108.800 0.130 0.000 2.920 73 G HA2 -0.174 3.787 3.960 0.003 0.000 0.208 73 G HA3 -0.174 3.787 3.960 0.003 0.000 0.208 73 G C 0.182 175.164 174.900 0.136 0.000 1.159 73 G CA -0.277 44.886 45.100 0.105 0.000 0.784 73 G HN 0.271 nan 8.290 nan 0.000 0.535 74 Y N 1.408 121.732 120.300 0.040 0.000 2.544 74 Y HA 0.365 4.917 4.550 0.004 0.000 0.330 74 Y C 1.139 177.052 175.900 0.022 0.000 1.136 74 Y CA -0.622 57.498 58.100 0.032 0.000 1.417 74 Y CB 0.897 39.382 38.460 0.041 0.000 1.229 74 Y HN -0.103 nan 8.280 nan 0.000 0.532 75 R N 3.487 123.646 120.500 -0.567 0.000 2.446 75 R HA 0.268 4.610 4.340 0.003 0.000 0.254 75 R C 0.678 176.616 176.300 -0.603 0.000 0.918 75 R CA 0.298 56.132 56.100 -0.443 0.000 1.069 75 R CB 0.094 30.260 30.300 -0.223 0.000 1.194 75 R HN 0.842 nan 8.270 nan 0.000 0.534 76 G N 0.312 108.418 108.800 -1.157 0.000 2.621 76 G HA2 0.097 4.059 3.960 0.003 0.000 0.271 76 G HA3 0.097 4.059 3.960 0.003 0.000 0.271 76 G C -0.579 174.111 174.900 -0.350 0.000 1.236 76 G CA -0.413 44.302 45.100 -0.642 0.000 0.958 76 G HN 0.151 nan 8.290 nan 0.000 0.512 77 E N -0.954 119.216 120.200 -0.049 0.000 2.383 77 E HA 0.136 4.488 4.350 0.003 0.000 0.264 77 E C -0.172 176.559 176.600 0.218 0.000 1.050 77 E CA -0.370 56.065 56.400 0.058 0.000 0.896 77 E CB 0.491 30.216 29.700 0.041 0.000 0.982 77 E HN 0.228 nan 8.360 nan 0.000 0.424 78 I N 3.506 124.187 120.570 0.185 0.000 2.396 78 I HA 0.246 4.417 4.170 0.003 0.000 0.289 78 I C 0.627 176.800 176.117 0.094 0.000 1.056 78 I CA -0.052 61.355 61.300 0.178 0.000 1.365 78 I CB 1.081 39.158 38.000 0.129 0.000 1.407 78 I HN 0.487 nan 8.210 nan 0.000 0.509 79 G N 5.501 114.345 108.800 0.072 0.000 2.452 79 G HA2 0.608 4.570 3.960 0.003 0.000 0.324 79 G HA3 0.608 4.570 3.960 0.003 0.000 0.324 79 G C -1.033 173.879 174.900 0.021 0.000 1.214 79 G CA -0.381 44.745 45.100 0.042 0.000 0.947 79 G HN 0.329 nan 8.290 nan 0.000 0.478 80 V N 2.979 122.904 119.914 0.017 0.000 2.398 80 V HA 0.322 4.444 4.120 0.003 0.000 0.286 80 V C 0.204 176.304 176.094 0.009 0.000 1.026 80 V CA -0.607 61.700 62.300 0.012 0.000 0.868 80 V CB 1.394 33.225 31.823 0.014 0.000 0.982 80 V HN 0.609 nan 8.190 nan 0.000 0.443 81 I N 6.228 126.801 120.570 0.006 0.000 2.363 81 I HA 0.291 4.463 4.170 0.003 0.000 0.292 81 I C 0.125 176.246 176.117 0.007 0.000 1.075 81 I CA 0.519 61.822 61.300 0.006 0.000 1.333 81 I CB 0.292 38.294 38.000 0.002 0.000 1.415 81 I HN 0.424 nan 8.210 nan 0.000 0.502 82 M N 7.447 127.052 119.600 0.007 0.000 2.465 82 M HA 0.597 5.079 4.480 0.003 0.000 0.316 82 M C -0.886 175.418 176.300 0.008 0.000 1.121 82 M CA -0.729 54.575 55.300 0.007 0.000 0.934 82 M CB 2.604 35.206 32.600 0.005 0.000 1.692 82 M HN 0.337 nan 8.290 nan 0.000 0.444 83 I N 0.973 121.548 120.570 0.008 0.000 2.730 83 I HA 0.421 4.593 4.170 0.003 0.000 0.298 83 I C -0.234 175.889 176.117 0.009 0.000 1.089 83 I CA -0.734 60.572 61.300 0.009 0.000 1.041 83 I CB 1.582 39.587 38.000 0.009 0.000 1.235 83 I HN 0.508 nan 8.210 nan 0.000 0.423 84 N N 3.561 122.267 118.700 0.011 0.000 2.558 84 N HA 0.231 4.973 4.740 0.003 0.000 0.233 84 N C 0.378 175.894 175.510 0.010 0.000 1.038 84 N CA -0.473 52.584 53.050 0.011 0.000 0.934 84 N CB 1.347 39.842 38.487 0.015 0.000 1.175 84 N HN 0.635 nan 8.380 nan 0.000 0.512 85 V N 0.969 120.888 119.914 0.009 0.000 3.649 85 V HA 0.190 4.312 4.120 0.003 0.000 0.275 85 V C 1.058 177.157 176.094 0.008 0.000 1.281 85 V CA -0.040 62.264 62.300 0.008 0.000 1.143 85 V CB -1.205 30.623 31.823 0.007 0.000 0.892 85 V HN 0.535 nan 8.190 nan 0.000 0.441 86 S N 0.943 116.648 115.700 0.008 0.000 2.686 86 S HA 0.440 4.912 4.470 0.003 0.000 0.270 86 S C 0.707 175.313 174.600 0.009 0.000 1.194 86 S CA -0.761 57.443 58.200 0.008 0.000 0.990 86 S CB 1.078 64.283 63.200 0.008 0.000 1.029 86 S HN 0.358 nan 8.310 nan 0.000 0.560 87 R N 0.955 121.460 120.500 0.008 0.000 2.466 87 R HA 0.253 4.595 4.340 0.003 0.000 0.279 87 R C -0.033 176.272 176.300 0.010 0.000 0.976 87 R CA -0.057 56.047 56.100 0.008 0.000 1.081 87 R CB -0.435 29.869 30.300 0.007 0.000 1.215 87 R HN 0.731 nan 8.270 nan 0.000 0.546 88 K N -0.213 120.194 120.400 0.011 0.000 2.371 88 K HA 0.289 4.611 4.320 0.003 0.000 0.251 88 K C -0.648 175.963 176.600 0.018 0.000 0.934 88 K CA -0.477 55.818 56.287 0.013 0.000 0.798 88 K CB 2.178 34.686 32.500 0.012 0.000 1.204 88 K HN -0.202 nan 8.250 nan 0.000 0.427 89 S N 2.964 118.678 115.700 0.022 0.000 2.562 89 S HA 0.380 4.852 4.470 0.003 0.000 0.281 89 S C 0.012 174.634 174.600 0.037 0.000 1.333 89 S CA -0.410 57.809 58.200 0.033 0.000 1.052 89 S CB -0.189 63.032 63.200 0.034 0.000 0.884 89 S HN 0.506 nan 8.310 nan 0.000 0.506 90 I N 2.770 123.366 120.570 0.044 0.000 2.730 90 I HA 0.313 4.485 4.170 0.003 0.000 0.298 90 I C -0.451 175.687 176.117 0.034 0.000 1.089 90 I CA -0.615 60.705 61.300 0.033 0.000 1.041 90 I CB 2.721 40.730 38.000 0.014 0.000 1.235 90 I HN 0.444 nan 8.210 nan 0.000 0.423 91 T N 5.847 120.407 114.554 0.010 0.000 2.792 91 T HA 0.493 4.845 4.350 0.003 0.000 0.280 91 T C -0.708 173.929 174.700 -0.105 0.000 0.990 91 T CA -0.412 61.641 62.100 -0.079 0.000 0.960 91 T CB 1.088 69.942 68.868 -0.023 0.000 0.939 91 T HN 0.063 nan 8.240 nan 0.000 0.439 92 L N 5.147 126.278 121.223 -0.153 0.000 2.264 92 L HA 0.505 4.846 4.340 0.003 0.000 0.289 92 L C 0.508 177.305 176.870 -0.122 0.000 1.044 92 L CA -0.398 54.382 54.840 -0.101 0.000 0.807 92 L CB 0.968 42.981 42.059 -0.076 0.000 1.192 92 L HN 0.626 nan 8.230 nan 0.000 0.425 93 M N 1.201 120.755 119.600 -0.077 0.000 2.228 93 M HA 0.318 4.800 4.480 0.003 0.000 0.326 93 M C 0.377 176.649 176.300 -0.046 0.000 1.122 93 M CA -0.450 54.812 55.300 -0.062 0.000 1.161 93 M CB 0.335 32.915 32.600 -0.034 0.000 1.437 93 M HN 0.553 nan 8.290 nan 0.000 0.465 94 E N 1.346 121.524 120.200 -0.036 0.000 2.452 94 E HA -0.018 4.333 4.350 0.003 0.000 0.261 94 E C -0.276 176.315 176.600 -0.016 0.000 0.987 94 E CA 0.243 56.629 56.400 -0.023 0.000 0.926 94 E CB 0.402 30.094 29.700 -0.014 0.000 0.934 94 E HN 0.684 nan 8.360 nan 0.000 0.452 95 R N 1.333 121.826 120.500 -0.012 0.000 3.875 95 R HA -0.239 4.103 4.340 0.003 0.000 0.321 95 R C -0.091 176.206 176.300 -0.006 0.000 1.196 95 R CA 0.858 56.954 56.100 -0.006 0.000 0.868 95 R CB -1.656 28.642 30.300 -0.003 0.000 1.333 95 R HN 0.707 nan 8.270 nan 0.000 0.522 96 Q N 1.666 121.459 119.800 -0.011 0.000 2.327 96 Q HA 0.174 4.516 4.340 0.003 0.000 0.254 96 Q C -0.567 175.430 176.000 -0.005 0.000 0.952 96 Q CA -0.185 55.612 55.803 -0.010 0.000 0.884 96 Q CB 0.765 29.492 28.738 -0.018 0.000 1.224 96 Q HN 0.043 nan 8.270 nan 0.000 0.422 97 K N 4.431 124.830 120.400 -0.002 0.000 2.378 97 K HA 0.087 4.408 4.320 0.003 0.000 0.288 97 K C 0.638 177.239 176.600 0.002 0.000 1.057 97 K CA 0.081 56.370 56.287 0.003 0.000 0.971 97 K CB 0.252 32.754 32.500 0.004 0.000 0.975 97 K HN 0.598 nan 8.250 nan 0.000 0.475 98 I N -0.946 119.627 120.570 0.004 0.000 4.035 98 I HA 0.339 4.511 4.170 0.003 0.000 0.321 98 I C 0.486 176.607 176.117 0.007 0.000 1.289 98 I CA -0.275 61.026 61.300 0.003 0.000 1.236 98 I CB 0.638 38.639 38.000 0.000 0.000 1.076 98 I HN 0.413 nan 8.210 nan 0.000 0.418 99 A N 0.547 123.375 122.820 0.012 0.000 2.511 99 A HA 0.674 4.995 4.320 0.003 0.000 0.293 99 A C -1.654 175.944 177.584 0.023 0.000 1.098 99 A CA -0.604 51.443 52.037 0.016 0.000 0.643 99 A CB 1.186 20.196 19.000 0.018 0.000 1.302 99 A HN 0.230 nan 8.150 nan 0.000 0.446 100 Q N -0.549 119.265 119.800 0.024 0.000 2.375 100 Q HA 0.596 4.938 4.340 0.003 0.000 0.271 100 Q C -1.786 174.239 176.000 0.041 0.000 1.074 100 Q CA -0.817 55.006 55.803 0.034 0.000 0.808 100 Q CB 2.750 31.494 28.738 0.010 0.000 1.327 100 Q HN 0.674 nan 8.270 nan 0.000 0.441 101 L N 3.314 124.586 121.223 0.081 0.000 2.287 101 L HA 0.549 4.891 4.340 0.003 0.000 0.287 101 L C -1.462 175.467 176.870 0.098 0.000 1.022 101 L CA -0.077 54.811 54.840 0.080 0.000 0.814 101 L CB 0.823 42.936 42.059 0.090 0.000 1.217 101 L HN 0.542 nan 8.230 nan 0.000 0.420 102 I N 6.177 126.740 120.570 -0.011 0.000 2.406 102 I HA 0.369 4.541 4.170 0.003 0.000 0.290 102 I C -0.450 175.568 176.117 -0.165 0.000 0.999 102 I CA -0.590 60.667 61.300 -0.071 0.000 1.124 102 I CB 1.807 39.740 38.000 -0.113 0.000 1.289 102 I HN 0.507 nan 8.210 nan 0.000 0.441 103 I N 7.224 127.722 120.570 -0.120 0.000 2.352 103 I HA 0.315 4.487 4.170 0.003 0.000 0.290 103 I C -0.390 175.599 176.117 -0.213 0.000 1.036 103 I CA -0.125 61.069 61.300 -0.176 0.000 1.336 103 I CB 0.524 38.452 38.000 -0.119 0.000 1.407 103 I HN 0.319 nan 8.210 nan 0.000 0.497 104 L N 8.371 129.359 121.223 -0.392 0.000 2.354 104 L HA 0.584 4.925 4.340 0.003 0.000 0.269 104 L C -2.342 174.517 176.870 -0.018 0.000 1.005 104 L CA -1.971 52.676 54.840 -0.321 0.000 0.819 104 L CB 2.601 44.228 42.059 -0.720 0.000 1.311 104 L HN 0.337 nan 8.230 nan 0.000 0.423 105 P HA 0.081 nan 4.420 nan 0.000 0.275 105 P C -0.898 176.552 177.300 0.249 0.000 1.228 105 P CA -0.442 62.679 63.100 0.037 0.000 0.786 105 P CB 1.105 32.794 31.700 -0.017 0.000 0.927 106 C N 3.276 122.652 119.300 0.128 0.000 2.401 106 C HA 0.454 4.916 4.460 0.003 0.000 0.365 106 C C 0.654 175.678 174.990 0.056 0.000 1.250 106 C CA 0.366 59.477 59.018 0.154 0.000 2.131 106 C CB -0.338 27.461 27.740 0.097 0.000 2.445 106 C HN 0.528 nan 8.230 nan 0.000 0.550 107 K N 2.498 122.927 120.400 0.047 0.000 2.545 107 K HA 0.299 4.621 4.320 0.003 0.000 0.252 107 K C -0.734 175.887 176.600 0.035 0.000 0.948 107 K CA -0.153 56.153 56.287 0.032 0.000 0.827 107 K CB 0.377 32.887 32.500 0.017 0.000 1.128 107 K HN 0.879 nan 8.250 nan 0.000 0.429 108 H N 3.828 122.880 119.070 -0.030 0.000 2.519 108 H HA 0.354 4.912 4.556 0.003 0.000 0.316 108 H C -0.998 174.315 175.328 -0.026 0.000 1.065 108 H CA -0.348 55.681 56.048 -0.032 0.000 1.264 108 H CB 1.202 30.948 29.762 -0.027 0.000 1.413 108 H HN 0.570 nan 8.280 nan 0.000 0.465 109 E N 4.121 123.980 120.200 -0.569 0.000 2.222 109 E HA 0.152 4.504 4.350 0.003 0.000 0.267 109 E C -0.329 175.981 176.600 -0.484 0.000 0.884 109 E CA -0.909 55.272 56.400 -0.365 0.000 0.764 109 E CB 2.709 32.285 29.700 -0.206 0.000 1.169 109 E HN 0.517 nan 8.360 nan 0.000 0.413 110 V N 0.533 120.298 119.914 -0.248 0.000 2.834 110 V HA 0.362 4.484 4.120 0.003 0.000 0.301 110 V C -0.117 175.912 176.094 -0.109 0.000 1.066 110 V CA -0.769 61.446 62.300 -0.142 0.000 1.052 110 V CB 0.637 32.444 31.823 -0.027 0.000 1.021 110 V HN 0.375 nan 8.190 nan 0.000 0.480 111 L N 3.659 124.836 121.223 -0.076 0.000 2.275 111 L HA 0.534 4.876 4.340 0.003 0.000 0.288 111 L C 0.247 177.095 176.870 -0.036 0.000 1.046 111 L CA 0.129 54.933 54.840 -0.059 0.000 0.805 111 L CB 0.771 42.800 42.059 -0.051 0.000 1.193 111 L HN 0.853 nan 8.230 nan 0.000 0.426 112 E N 2.428 122.609 120.200 -0.033 0.000 2.155 112 E HA 0.298 4.649 4.350 0.003 0.000 0.264 112 E C -0.900 175.689 176.600 -0.020 0.000 0.886 112 E CA -0.848 55.539 56.400 -0.022 0.000 0.752 112 E CB 1.584 31.272 29.700 -0.020 0.000 1.133 112 E HN 0.296 nan 8.360 nan 0.000 0.414 113 Q N 2.186 121.977 119.800 -0.016 0.000 2.281 113 Q HA 0.359 4.701 4.340 0.003 0.000 0.267 113 Q C -0.277 175.716 176.000 -0.012 0.000 1.053 113 Q CA 0.422 56.217 55.803 -0.014 0.000 0.905 113 Q CB 0.697 29.428 28.738 -0.011 0.000 1.195 113 Q HN 0.705 nan 8.270 nan 0.000 0.398 114 G N 2.670 111.462 108.800 -0.012 0.000 2.933 114 G HA2 0.499 4.461 3.960 0.003 0.000 0.203 114 G HA3 0.499 4.461 3.960 0.003 0.000 0.203 114 G C -1.511 173.383 174.900 -0.010 0.000 1.170 114 G CA -0.705 44.389 45.100 -0.011 0.000 0.880 114 G HN 0.423 nan 8.290 nan 0.000 0.573 115 K N 0.841 121.235 120.400 -0.009 0.000 2.545 115 K HA 0.521 4.842 4.320 0.003 0.000 0.252 115 K C -0.432 176.163 176.600 -0.009 0.000 0.948 115 K CA -0.635 55.647 56.287 -0.009 0.000 0.827 115 K CB 1.325 33.821 32.500 -0.007 0.000 1.128 115 K HN 0.893 nan 8.250 nan 0.000 0.429 116 V N 3.707 123.615 119.914 -0.010 0.000 2.521 116 V HA 0.532 4.654 4.120 0.003 0.000 0.286 116 V C -0.285 175.804 176.094 -0.008 0.000 1.034 116 V CA -0.265 62.029 62.300 -0.010 0.000 1.045 116 V CB 1.006 32.822 31.823 -0.011 0.000 0.974 116 V HN 0.523 nan 8.190 nan 0.000 0.480 117 V N 0.000 119.909 119.914 -0.008 0.000 2.409 117 V HA 0.000 4.122 4.120 0.003 0.000 0.244 117 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 117 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556