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 1uzh_1_P DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEHSNP DATA SEQUENCE EEFYWTMWKL PMFGCRDPMQ VLREIVACTK AFPDAYVRLV AFDNQKQVQI DATA SEQUENCE MGFLVQRPKT ARDFQPANKR SV 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 M N 3.040 122.681 119.600 0.068 0.000 2.363 2 M HA 0.593 5.073 4.480 -0.000 0.000 0.343 2 M C -0.478 175.890 176.300 0.112 0.000 1.165 2 M CA -0.798 54.551 55.300 0.082 0.000 1.046 2 M CB 1.683 34.339 32.600 0.095 0.000 1.648 2 M HN 0.386 nan 8.290 nan 0.000 0.452 3 V N 2.453 122.427 119.914 0.101 0.000 2.370 3 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 3 V C -0.335 175.861 176.094 0.171 0.000 1.029 3 V CA -0.871 61.504 62.300 0.126 0.000 0.870 3 V CB 1.446 33.315 31.823 0.075 0.000 0.984 3 V HN 0.801 nan 8.190 nan 0.000 0.451 4 W N 4.519 125.832 121.300 0.022 0.000 2.469 4 W HA 0.102 4.762 4.660 -0.000 0.000 0.321 4 W C 0.561 177.092 176.519 0.020 0.000 1.415 4 W CA 0.120 57.481 57.345 0.027 0.000 1.308 4 W CB 1.047 30.530 29.460 0.039 0.000 1.368 4 W HN 0.599 nan 8.180 nan 0.000 0.546 5 T N 8.103 122.475 114.554 -0.303 0.000 2.870 5 T HA 0.094 4.444 4.350 -0.000 0.000 0.300 5 T C -0.907 173.718 174.700 -0.126 0.000 0.989 5 T CA -1.247 60.742 62.100 -0.185 0.000 1.139 5 T CB 1.261 70.006 68.868 -0.204 0.000 0.920 5 T HN 0.386 nan 8.240 nan 0.000 0.537 6 P HA 0.118 nan 4.420 nan 0.000 0.245 6 P C -0.072 177.222 177.300 -0.009 0.000 1.206 6 P CA 0.104 63.219 63.100 0.024 0.000 0.781 6 P CB 0.211 31.936 31.700 0.042 0.000 0.994 7 V N 1.621 121.509 119.914 -0.043 0.000 2.407 7 V HA 0.165 4.284 4.120 -0.000 0.000 0.278 7 V C 0.312 176.375 176.094 -0.051 0.000 1.037 7 V CA -0.630 61.647 62.300 -0.038 0.000 0.900 7 V CB -0.407 31.391 31.823 -0.042 0.000 0.983 7 V HN 0.186 nan 8.190 nan 0.000 0.459 8 N N 3.855 122.541 118.700 -0.024 0.000 2.689 8 N HA -0.250 4.490 4.740 -0.000 0.000 0.263 8 N C 0.270 175.772 175.510 -0.013 0.000 0.987 8 N CA 0.849 53.892 53.050 -0.012 0.000 0.782 8 N CB -0.903 37.563 38.487 -0.036 0.000 0.903 8 N HN 0.866 nan 8.380 nan 0.000 0.547 9 N N -0.004 118.692 118.700 -0.006 0.000 2.497 9 N HA 0.021 4.761 4.740 -0.000 0.000 0.284 9 N C -0.711 174.806 175.510 0.012 0.000 1.459 9 N CA -0.468 52.566 53.050 -0.026 0.000 0.899 9 N CB 0.322 38.732 38.487 -0.128 0.000 1.316 9 N HN 0.122 nan 8.380 nan 0.000 0.500 10 K N 0.846 121.273 120.400 0.045 0.000 2.414 10 K HA 0.117 4.437 4.320 -0.000 0.000 0.272 10 K C 0.172 176.622 176.600 -0.250 0.000 0.993 10 K CA 0.339 56.561 56.287 -0.109 0.000 0.964 10 K CB 0.817 33.250 32.500 -0.113 0.000 0.925 10 K HN 0.225 nan 8.250 nan 0.000 0.487 11 M N 1.398 120.693 119.600 -0.509 0.000 2.727 11 M HA 0.407 4.887 4.480 -0.000 0.000 0.300 11 M C -0.439 175.372 176.300 -0.816 0.000 1.246 11 M CA -0.618 54.436 55.300 -0.410 0.000 0.835 11 M CB 1.042 33.600 32.600 -0.070 0.000 1.755 11 M HN 0.435 nan 8.290 nan 0.000 0.473 12 F N 0.172 120.160 119.950 0.063 0.000 2.541 12 F HA 0.276 4.803 4.527 0.000 0.000 0.368 12 F C 0.505 176.324 175.800 0.032 0.000 1.530 12 F CA -0.337 57.686 58.000 0.039 0.000 1.102 12 F CB 0.460 39.492 39.000 0.054 0.000 1.382 12 F HN 0.502 nan 8.300 nan 0.000 0.541 13 E N -0.872 119.393 120.200 0.108 0.000 3.395 13 E HA -0.224 4.126 4.350 -0.000 0.000 0.254 13 E C -0.030 176.602 176.600 0.054 0.000 1.446 13 E CA 1.055 57.482 56.400 0.046 0.000 2.083 13 E CB -1.034 28.645 29.700 -0.036 0.000 2.051 13 E HN 0.234 nan 8.360 nan 0.000 0.502 14 T N 1.065 115.573 114.554 -0.077 0.000 2.822 14 T HA 0.203 4.553 4.350 -0.000 0.000 0.288 14 T C 0.945 175.527 174.700 -0.197 0.000 0.991 14 T CA 1.344 63.273 62.100 -0.285 0.000 1.176 14 T CB -0.617 67.928 68.868 -0.538 0.000 0.951 14 T HN 0.445 nan 8.240 nan 0.000 0.526 15 F N 0.359 120.370 119.950 0.102 0.000 2.411 15 F HA -0.304 4.223 4.527 -0.000 0.000 0.393 15 F C 1.934 177.814 175.800 0.133 0.000 0.576 15 F CA 0.320 58.364 58.000 0.073 0.000 1.609 15 F CB -2.089 36.888 39.000 -0.039 0.000 2.186 15 F HN 0.560 nan 8.300 nan 0.000 0.274 16 S N -0.908 114.998 115.700 0.343 0.000 2.507 16 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 16 S C 0.926 175.646 174.600 0.200 0.000 0.988 16 S CA 1.045 59.405 58.200 0.267 0.000 0.944 16 S CB -0.265 63.085 63.200 0.249 0.000 0.762 16 S HN 0.494 nan 8.310 nan 0.000 0.526 17 Y N 1.004 121.406 120.300 0.169 0.000 2.457 17 Y HA 0.395 4.945 4.550 -0.000 0.000 0.263 17 Y C 0.734 176.723 175.900 0.149 0.000 1.164 17 Y CA -0.364 57.840 58.100 0.173 0.000 1.274 17 Y CB -0.122 38.424 38.460 0.143 0.000 1.097 17 Y HN 0.146 nan 8.280 nan 0.000 0.523 18 L N 0.391 121.761 121.223 0.245 0.000 2.400 18 L HA 0.395 4.734 4.340 -0.000 0.000 0.264 18 L C -1.946 174.978 176.870 0.090 0.000 1.061 18 L CA -2.267 52.658 54.840 0.142 0.000 0.799 18 L CB 0.323 42.434 42.059 0.087 0.000 1.240 18 L HN -0.143 nan 8.230 nan 0.000 0.461 19 P HA 0.112 nan 4.420 nan 0.000 0.268 19 P C -2.490 174.820 177.300 0.017 0.000 1.208 19 P CA -0.784 62.335 63.100 0.032 0.000 0.777 19 P CB -0.473 31.232 31.700 0.010 0.000 0.875 20 P HA 0.028 nan 4.420 nan 0.000 0.264 20 P C -0.350 176.941 177.300 -0.016 0.000 1.183 20 P CA 0.344 63.454 63.100 0.016 0.000 0.763 20 P CB 0.195 31.912 31.700 0.028 0.000 0.807 21 L N 2.542 123.748 121.223 -0.029 0.000 2.462 21 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 21 L C 1.472 178.319 176.870 -0.038 0.000 1.166 21 L CA -0.199 54.596 54.840 -0.076 0.000 0.880 21 L CB -0.239 41.752 42.059 -0.115 0.000 1.142 21 L HN 0.480 nan 8.230 nan 0.000 0.473 22 T N -1.809 112.714 114.554 -0.051 0.000 2.766 22 T HA 0.047 4.397 4.350 -0.000 0.000 0.295 22 T C 0.831 175.520 174.700 -0.019 0.000 1.024 22 T CA -0.753 61.330 62.100 -0.029 0.000 1.018 22 T CB 1.016 69.864 68.868 -0.034 0.000 1.002 22 T HN 0.509 nan 8.240 nan 0.000 0.532 23 D N -0.035 120.362 120.400 -0.005 0.000 2.123 23 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 23 D C 1.872 178.173 176.300 0.003 0.000 0.992 23 D CA 1.520 55.524 54.000 0.007 0.000 0.833 23 D CB -0.264 40.540 40.800 0.006 0.000 0.954 23 D HN 0.871 nan 8.370 nan 0.000 0.455 24 E N 0.199 120.392 120.200 -0.012 0.000 2.110 24 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 24 E C 1.942 178.522 176.600 -0.034 0.000 0.988 24 E CA 0.836 57.226 56.400 -0.017 0.000 0.804 24 E CB 0.118 29.805 29.700 -0.022 0.000 0.745 24 E HN 0.327 nan 8.360 nan 0.000 0.458 25 Q N 0.091 119.853 119.800 -0.063 0.000 2.079 25 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 25 Q C 2.313 178.244 176.000 -0.114 0.000 0.974 25 Q CA 1.332 57.062 55.803 -0.121 0.000 0.840 25 Q CB -0.020 28.611 28.738 -0.177 0.000 0.898 25 Q HN 0.379 nan 8.270 nan 0.000 0.430 26 I N 0.619 121.164 120.570 -0.043 0.000 2.163 26 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 26 I C 2.407 178.590 176.117 0.110 0.000 1.085 26 I CA 1.069 62.414 61.300 0.075 0.000 1.347 26 I CB -0.418 37.670 38.000 0.147 0.000 1.044 26 I HN 0.171 nan 8.210 nan 0.000 0.408 27 A N 0.668 123.526 122.820 0.063 0.000 1.933 27 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 27 A C 2.527 180.151 177.584 0.067 0.000 1.175 27 A CA 1.845 53.921 52.037 0.066 0.000 0.628 27 A CB -0.781 18.242 19.000 0.039 0.000 0.814 27 A HN 0.450 nan 8.150 nan 0.000 0.444 28 A N -1.174 121.664 122.820 0.031 0.000 1.930 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 28 A C 2.103 179.737 177.584 0.083 0.000 1.175 28 A CA 1.576 53.630 52.037 0.028 0.000 0.627 28 A CB -0.409 18.570 19.000 -0.034 0.000 0.815 28 A HN 0.482 nan 8.150 nan 0.000 0.443 29 Q N -0.201 119.653 119.800 0.089 0.000 2.084 29 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 29 Q C 2.311 178.513 176.000 0.336 0.000 0.978 29 Q CA 1.608 57.548 55.803 0.228 0.000 0.844 29 Q CB -0.843 28.045 28.738 0.250 0.000 0.898 29 Q HN 0.491 nan 8.270 nan 0.000 0.426 30 V N 1.847 121.916 119.914 0.258 0.000 2.427 30 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 30 V C 1.693 177.882 176.094 0.158 0.000 1.051 30 V CA 1.837 64.259 62.300 0.203 0.000 1.048 30 V CB -0.538 31.373 31.823 0.148 0.000 0.666 30 V HN 0.229 nan 8.190 nan 0.000 0.456 31 D N -0.904 119.580 120.400 0.140 0.000 2.149 31 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 31 D C 1.921 178.295 176.300 0.123 0.000 0.990 31 D CA 1.459 55.522 54.000 0.104 0.000 0.839 31 D CB -0.253 40.599 40.800 0.087 0.000 0.948 31 D HN 0.569 nan 8.370 nan 0.000 0.460 32 Y N 1.336 121.667 120.300 0.052 0.000 2.200 32 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 32 Y C 2.204 178.107 175.900 0.005 0.000 1.137 32 Y CA 0.974 59.099 58.100 0.040 0.000 1.163 32 Y CB -0.399 38.135 38.460 0.123 0.000 0.988 32 Y HN -0.106 nan 8.280 nan 0.000 0.518 33 I N -1.107 119.544 120.570 0.135 0.000 2.118 33 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 33 I C 2.260 178.312 176.117 -0.108 0.000 1.070 33 I CA 1.666 63.032 61.300 0.111 0.000 1.327 33 I CB -0.731 37.406 38.000 0.228 0.000 1.034 33 I HN 0.065 nan 8.210 nan 0.000 0.405 34 V N 0.940 120.823 119.914 -0.052 0.000 2.343 34 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 34 V C 2.680 178.673 176.094 -0.168 0.000 1.051 34 V CA 1.985 64.241 62.300 -0.074 0.000 1.036 34 V CB -1.013 30.802 31.823 -0.013 0.000 0.654 34 V HN 0.523 nan 8.190 nan 0.000 0.451 35 A N -0.012 122.688 122.820 -0.201 0.000 2.019 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 35 A C 1.938 179.284 177.584 -0.396 0.000 1.164 35 A CA 1.833 53.731 52.037 -0.232 0.000 0.644 35 A CB -0.508 18.391 19.000 -0.169 0.000 0.805 35 A HN 0.632 nan 8.150 nan 0.000 0.449 36 N N -1.067 117.214 118.700 -0.698 0.000 2.280 36 N HA 0.113 4.853 4.740 -0.000 0.000 0.192 36 N C 1.038 176.025 175.510 -0.872 0.000 1.109 36 N CA 0.832 53.246 53.050 -1.061 0.000 0.855 36 N CB 0.394 37.554 38.487 -2.212 0.000 0.974 36 N HN 0.590 nan 8.380 nan 0.000 0.482 37 G N 0.811 109.320 108.800 -0.484 0.000 2.160 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 37 G C -0.170 174.702 174.900 -0.048 0.000 1.008 37 G CA -0.098 44.876 45.100 -0.209 0.000 0.724 37 G HN 0.220 nan 8.290 nan 0.000 0.514 38 W N -0.568 120.725 121.300 -0.012 0.000 2.183 38 W HA 0.664 5.324 4.660 -0.000 0.000 0.348 38 W C 0.801 177.338 176.519 0.030 0.000 1.257 38 W CA -1.593 55.760 57.345 0.014 0.000 1.324 38 W CB 0.178 29.627 29.460 -0.019 0.000 1.144 38 W HN 0.046 nan 8.180 nan 0.000 0.622 39 I N 3.932 124.690 120.570 0.313 0.000 2.297 39 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 39 I C -1.965 174.192 176.117 0.067 0.000 1.033 39 I CA -1.847 59.562 61.300 0.182 0.000 1.253 39 I CB 0.571 38.708 38.000 0.229 0.000 1.396 39 I HN -0.186 nan 8.210 nan 0.000 0.476 40 P HA 0.148 nan 4.420 nan 0.000 0.275 40 P C -0.796 176.466 177.300 -0.063 0.000 1.228 40 P CA -0.366 62.717 63.100 -0.028 0.000 0.786 40 P CB 0.909 32.620 31.700 0.019 0.000 0.927 41 C N 3.514 122.751 119.300 -0.105 0.000 3.171 41 C HA 0.576 5.036 4.460 -0.000 0.000 0.336 41 C C -1.462 173.531 174.990 0.006 0.000 1.198 41 C CA -0.524 58.486 59.018 -0.014 0.000 1.319 41 C CB 0.303 28.073 27.740 0.050 0.000 1.682 41 C HN 0.448 nan 8.230 nan 0.000 0.497 42 L N 3.905 125.218 121.223 0.148 0.000 2.334 42 L HA 0.695 5.035 4.340 -0.000 0.000 0.276 42 L C -0.203 176.850 176.870 0.304 0.000 1.014 42 L CA -0.123 54.822 54.840 0.176 0.000 0.815 42 L CB 1.653 43.812 42.059 0.167 0.000 1.268 42 L HN 0.672 nan 8.230 nan 0.000 0.428 43 E N 2.464 122.841 120.200 0.295 0.000 2.343 43 E HA 0.649 4.998 4.350 -0.000 0.000 0.270 43 E C -1.526 175.405 176.600 0.552 0.000 0.895 43 E CA -0.684 55.952 56.400 0.394 0.000 0.767 43 E CB 2.912 32.799 29.700 0.312 0.000 1.248 43 E HN 0.382 nan 8.360 nan 0.000 0.440 44 F N -0.644 119.464 119.950 0.264 0.000 2.662 44 F HA 0.922 5.449 4.527 -0.000 0.000 0.312 44 F C -1.443 174.155 175.800 -0.337 0.000 1.113 44 F CA -1.019 56.972 58.000 -0.015 0.000 0.951 44 F CB 1.502 40.404 39.000 -0.164 0.000 1.344 44 F HN 0.558 nan 8.300 nan 0.000 0.462 45 A N 1.160 123.643 122.820 -0.563 0.000 2.605 45 A HA 0.461 4.781 4.320 -0.000 0.000 0.294 45 A C 0.022 177.358 177.584 -0.414 0.000 1.062 45 A CA -0.623 50.966 52.037 -0.746 0.000 0.682 45 A CB 1.447 19.524 19.000 -1.539 0.000 1.278 45 A HN 0.947 nan 8.150 nan 0.000 0.410 46 E N -0.136 119.847 120.200 -0.362 0.000 2.077 46 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 46 E C -0.204 176.130 176.600 -0.442 0.000 0.989 46 E CA 1.487 57.626 56.400 -0.435 0.000 0.800 46 E CB -0.053 29.275 29.700 -0.620 0.000 0.746 46 E HN 0.760 nan 8.360 nan 0.000 0.452 47 H N -1.892 117.164 119.070 -0.023 0.000 2.747 47 H HA 0.324 4.880 4.556 -0.000 0.000 0.371 47 H C -1.107 174.082 175.328 -0.232 0.000 1.161 47 H CA -0.703 55.361 56.048 0.028 0.000 1.167 47 H CB 2.034 31.815 29.762 0.033 0.000 1.732 47 H HN -0.175 nan 8.280 nan 0.000 0.544 48 S N 2.131 117.725 115.700 -0.176 0.000 2.669 48 S HA 0.348 4.818 4.470 -0.000 0.000 0.315 48 S C -1.171 173.470 174.600 0.069 0.000 1.106 48 S CA -0.811 57.324 58.200 -0.110 0.000 1.107 48 S CB -0.219 62.749 63.200 -0.387 0.000 0.990 48 S HN 0.577 nan 8.310 nan 0.000 0.471 49 N N 5.332 124.091 118.700 0.099 0.000 2.284 49 N HA 0.388 5.128 4.740 -0.000 0.000 0.300 49 N C -1.930 173.566 175.510 -0.023 0.000 1.047 49 N CA -1.554 51.514 53.050 0.031 0.000 0.821 49 N CB 2.019 40.517 38.487 0.018 0.000 1.337 49 N HN 0.359 nan 8.380 nan 0.000 0.482 50 P HA -0.112 nan 4.420 nan 0.000 0.218 50 P C 0.405 177.553 177.300 -0.254 0.000 1.148 50 P CA 1.361 64.370 63.100 -0.151 0.000 0.822 50 P CB 0.589 32.213 31.700 -0.128 0.000 0.784 51 E N -0.333 119.744 120.200 -0.205 0.000 2.274 51 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 51 E C 0.844 177.224 176.600 -0.367 0.000 0.996 51 E CA 0.592 56.832 56.400 -0.267 0.000 0.840 51 E CB -0.358 29.277 29.700 -0.108 0.000 0.772 51 E HN 0.346 nan 8.360 nan 0.000 0.491 52 E N 0.090 120.154 120.200 -0.226 0.000 2.044 52 E HA 0.069 4.419 4.350 -0.000 0.000 0.282 52 E C -0.057 176.456 176.600 -0.144 0.000 1.031 52 E CA -0.199 56.155 56.400 -0.076 0.000 0.824 52 E CB 0.400 30.159 29.700 0.098 0.000 1.076 52 E HN 0.160 nan 8.360 nan 0.000 0.395 53 F N 1.961 121.864 119.950 -0.078 0.000 2.084 53 F HA -0.126 4.401 4.527 -0.000 0.000 0.296 53 F C 0.837 176.456 175.800 -0.301 0.000 1.111 53 F CA 0.961 58.789 58.000 -0.287 0.000 1.224 53 F CB -0.169 38.522 39.000 -0.515 0.000 0.991 53 F HN 0.424 nan 8.300 nan 0.000 0.471 54 Y N -1.129 119.327 120.300 0.261 0.000 2.323 54 Y HA 0.246 4.796 4.550 -0.000 0.000 0.331 54 Y C -0.131 175.970 175.900 0.336 0.000 1.092 54 Y CA -1.592 56.627 58.100 0.198 0.000 1.150 54 Y CB 0.355 38.902 38.460 0.145 0.000 1.200 54 Y HN -0.118 nan 8.280 nan 0.000 0.472 55 W N 0.253 121.633 121.300 0.134 0.000 2.767 55 W HA 0.502 5.162 4.660 -0.000 0.000 0.375 55 W C -0.368 176.083 176.519 -0.115 0.000 1.461 55 W CA -1.437 55.891 57.345 -0.029 0.000 1.415 55 W CB 0.428 29.850 29.460 -0.063 0.000 1.581 55 W HN 0.183 nan 8.180 nan 0.000 0.672 56 T N 2.443 116.900 114.554 -0.162 0.000 2.806 56 T HA 0.287 4.636 4.350 -0.000 0.000 0.290 56 T C 0.101 174.640 174.700 -0.269 0.000 0.966 56 T CA -0.523 61.336 62.100 -0.402 0.000 1.060 56 T CB 0.457 68.766 68.868 -0.932 0.000 0.927 56 T HN 0.208 nan 8.240 nan 0.000 0.485 57 M N 4.338 123.926 119.600 -0.019 0.000 2.219 57 M HA 0.169 4.649 4.480 -0.000 0.000 0.353 57 M C -0.360 176.154 176.300 0.356 0.000 1.304 57 M CA -0.438 54.963 55.300 0.167 0.000 1.115 57 M CB 0.472 33.149 32.600 0.127 0.000 1.664 57 M HN 0.699 nan 8.290 nan 0.000 0.459 58 W N 8.810 130.301 121.300 0.318 0.000 2.437 58 W HA 0.162 4.822 4.660 -0.000 0.000 0.312 58 W C -0.056 176.579 176.519 0.193 0.000 1.242 58 W CA -0.149 57.403 57.345 0.345 0.000 1.340 58 W CB 0.432 30.060 29.460 0.280 0.000 1.327 58 W HN 0.908 nan 8.180 nan 0.000 0.476 59 K N 1.880 122.078 120.400 -0.336 0.000 1.751 59 K HA -0.307 4.013 4.320 -0.000 0.000 0.134 59 K C -0.304 176.261 176.600 -0.058 0.000 1.167 59 K CA 1.504 57.614 56.287 -0.297 0.000 0.330 59 K CB -1.362 30.881 32.500 -0.429 0.000 0.663 59 K HN 0.533 nan 8.250 nan 0.000 0.817 60 L N 1.078 122.289 121.223 -0.019 0.000 2.327 60 L HA 0.476 4.816 4.340 -0.000 0.000 0.258 60 L C -2.444 174.406 176.870 -0.034 0.000 1.024 60 L CA -2.295 52.561 54.840 0.027 0.000 0.825 60 L CB 1.929 44.037 42.059 0.082 0.000 1.386 60 L HN 0.317 nan 8.230 nan 0.000 0.417 61 P HA 0.098 nan 4.420 nan 0.000 0.266 61 P C -0.609 176.353 177.300 -0.563 0.000 1.195 61 P CA 0.187 63.063 63.100 -0.375 0.000 0.768 61 P CB 0.338 31.648 31.700 -0.649 0.000 0.838 62 M N 2.716 122.141 119.600 -0.292 0.000 3.586 62 M HA 0.193 4.673 4.480 -0.000 0.000 0.225 62 M C -0.453 175.794 176.300 -0.088 0.000 1.428 62 M CA -0.146 55.078 55.300 -0.127 0.000 1.613 62 M CB -0.914 31.681 32.600 -0.008 0.000 1.063 62 M HN 0.180 nan 8.290 nan 0.000 0.593 63 F N 0.913 120.923 119.950 0.100 0.000 2.578 63 F HA 0.263 4.790 4.527 -0.000 0.000 0.376 63 F C 1.624 177.465 175.800 0.069 0.000 1.085 63 F CA 1.027 59.080 58.000 0.087 0.000 1.260 63 F CB -0.009 39.032 39.000 0.068 0.000 1.095 63 F HN 0.770 nan 8.300 nan 0.000 0.573 64 G N 1.083 110.030 108.800 0.246 0.000 2.184 64 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 64 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 64 G C 0.297 175.259 174.900 0.104 0.000 0.975 64 G CA -0.129 45.061 45.100 0.150 0.000 0.642 64 G HN 0.949 nan 8.290 nan 0.000 0.536 65 C N 1.590 120.948 119.300 0.097 0.000 2.627 65 C HA 0.642 5.102 4.460 -0.000 0.000 0.404 65 C C 1.624 176.647 174.990 0.055 0.000 1.340 65 C CA -0.043 59.016 59.018 0.069 0.000 1.758 65 C CB -0.416 27.360 27.740 0.061 0.000 2.501 65 C HN 0.469 nan 8.230 nan 0.000 0.588 66 R N 2.634 123.159 120.500 0.042 0.000 2.596 66 R HA 0.185 4.525 4.340 -0.000 0.000 0.369 66 R C -0.702 175.612 176.300 0.024 0.000 1.042 66 R CA -0.157 55.959 56.100 0.025 0.000 1.120 66 R CB 0.201 30.512 30.300 0.018 0.000 1.353 66 R HN 0.704 nan 8.270 nan 0.000 0.564 67 D N 1.200 121.619 120.400 0.033 0.000 2.462 67 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 67 D C -1.601 174.722 176.300 0.038 0.000 1.122 67 D CA -2.393 51.627 54.000 0.032 0.000 0.864 67 D CB 1.900 42.721 40.800 0.034 0.000 1.098 67 D HN -0.130 nan 8.370 nan 0.000 0.541 68 P HA -0.162 nan 4.420 nan 0.000 0.218 68 P C 1.609 178.936 177.300 0.045 0.000 1.148 68 P CA 0.788 63.915 63.100 0.046 0.000 0.822 68 P CB 0.258 31.985 31.700 0.045 0.000 0.784 69 M N -0.393 119.230 119.600 0.038 0.000 2.159 69 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 69 M C 2.347 178.671 176.300 0.041 0.000 1.063 69 M CA 1.456 56.777 55.300 0.036 0.000 1.110 69 M CB -1.763 30.855 32.600 0.030 0.000 1.374 69 M HN 0.085 nan 8.290 nan 0.000 0.411 70 Q N -0.097 119.729 119.800 0.045 0.000 2.050 70 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 70 Q C 2.107 178.144 176.000 0.061 0.000 0.980 70 Q CA 1.640 57.475 55.803 0.053 0.000 0.840 70 Q CB 0.091 28.861 28.738 0.054 0.000 0.898 70 Q HN 0.342 nan 8.270 nan 0.000 0.424 71 V N 1.050 120.999 119.914 0.058 0.000 2.295 71 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 71 V C 2.280 178.402 176.094 0.048 0.000 1.049 71 V CA 1.587 63.921 62.300 0.058 0.000 1.024 71 V CB -0.565 31.293 31.823 0.058 0.000 0.648 71 V HN 0.370 nan 8.190 nan 0.000 0.447 72 L N -0.676 120.574 121.223 0.045 0.000 2.083 72 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 72 L C 2.783 179.666 176.870 0.022 0.000 1.083 72 L CA 1.576 56.436 54.840 0.034 0.000 0.752 72 L CB -0.596 41.485 42.059 0.036 0.000 0.899 72 L HN 0.219 nan 8.230 nan 0.000 0.433 73 R N -0.360 120.159 120.500 0.032 0.000 2.096 73 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 73 R C 2.202 178.526 176.300 0.040 0.000 1.127 73 R CA 0.924 57.044 56.100 0.033 0.000 0.968 73 R CB -0.138 30.189 30.300 0.046 0.000 0.861 73 R HN 0.315 nan 8.270 nan 0.000 0.440 74 E N 0.745 120.984 120.200 0.064 0.000 2.107 74 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 74 E C 2.025 178.578 176.600 -0.079 0.000 0.982 74 E CA 0.817 57.275 56.400 0.096 0.000 0.809 74 E CB -0.105 29.712 29.700 0.195 0.000 0.756 74 E HN 0.364 nan 8.360 nan 0.000 0.459 75 I N 0.504 121.029 120.570 -0.074 0.000 2.151 75 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 75 I C 2.389 178.404 176.117 -0.170 0.000 1.080 75 I CA 0.928 62.149 61.300 -0.133 0.000 1.339 75 I CB -0.415 37.550 38.000 -0.057 0.000 1.039 75 I HN -0.054 nan 8.210 nan 0.000 0.409 76 V N 1.034 120.887 119.914 -0.102 0.000 2.295 76 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 76 V C 2.732 178.742 176.094 -0.140 0.000 1.049 76 V CA 2.115 64.358 62.300 -0.096 0.000 1.024 76 V CB -1.112 30.685 31.823 -0.044 0.000 0.648 76 V HN 0.521 nan 8.190 nan 0.000 0.447 77 A N -1.071 121.681 122.820 -0.113 0.000 1.902 77 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 77 A C 2.433 179.762 177.584 -0.425 0.000 1.181 77 A CA 2.189 54.173 52.037 -0.087 0.000 0.623 77 A CB -1.208 17.887 19.000 0.158 0.000 0.818 77 A HN 0.626 nan 8.150 nan 0.000 0.443 78 C N -0.124 118.621 119.300 -0.925 0.000 2.436 78 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 78 C C 3.240 177.779 174.990 -0.751 0.000 1.241 78 C CA 2.371 60.399 59.018 -1.651 0.000 1.721 78 C CB -1.443 25.332 27.740 -1.609 0.000 2.043 78 C HN 0.749 nan 8.230 nan 0.000 0.472 79 T N -0.974 113.313 114.554 -0.445 0.000 2.833 79 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 79 T C 1.907 176.479 174.700 -0.214 0.000 1.054 79 T CA 1.816 63.763 62.100 -0.255 0.000 1.135 79 T CB -0.549 68.215 68.868 -0.173 0.000 0.869 79 T HN 0.742 nan 8.240 nan 0.000 0.466 80 K N 1.469 121.737 120.400 -0.221 0.000 2.057 80 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 80 K C 2.586 179.055 176.600 -0.218 0.000 1.050 80 K CA 1.111 57.295 56.287 -0.171 0.000 0.935 80 K CB -0.539 31.888 32.500 -0.122 0.000 0.715 80 K HN 0.409 nan 8.250 nan 0.000 0.439 81 A N 0.236 122.882 122.820 -0.291 0.000 1.968 81 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 81 A C 0.504 177.601 177.584 -0.812 0.000 1.169 81 A CA 0.796 52.560 52.037 -0.455 0.000 0.638 81 A CB -0.070 18.757 19.000 -0.289 0.000 0.812 81 A HN 0.285 nan 8.150 nan 0.000 0.446 82 F N -0.429 119.350 119.950 -0.286 0.000 2.531 82 F HA 0.316 4.843 4.527 -0.000 0.000 0.333 82 F C -1.791 173.884 175.800 -0.208 0.000 1.292 82 F CA -1.786 56.063 58.000 -0.252 0.000 1.184 82 F CB 1.637 40.404 39.000 -0.388 0.000 1.426 82 F HN 0.076 nan 8.300 nan 0.000 0.559 83 P HA -0.053 nan 4.420 nan 0.000 0.233 83 P C 0.289 177.547 177.300 -0.070 0.000 1.167 83 P CA 1.129 64.180 63.100 -0.081 0.000 0.770 83 P CB 0.472 32.118 31.700 -0.090 0.000 0.837 84 D N -0.713 119.660 120.400 -0.046 0.000 2.395 84 D HA 0.219 4.859 4.640 -0.000 0.000 0.213 84 D C 0.823 177.049 176.300 -0.123 0.000 1.110 84 D CA -0.030 53.924 54.000 -0.077 0.000 0.835 84 D CB 0.651 41.423 40.800 -0.047 0.000 0.965 84 D HN 0.112 nan 8.370 nan 0.000 0.505 85 A N 0.176 122.946 122.820 -0.082 0.000 2.279 85 A HA 0.445 4.765 4.320 -0.000 0.000 0.303 85 A C -0.624 176.824 177.584 -0.227 0.000 1.108 85 A CA -0.430 51.537 52.037 -0.116 0.000 0.830 85 A CB 0.403 19.416 19.000 0.022 0.000 1.106 85 A HN -0.005 nan 8.150 nan 0.000 0.493 86 Y N 0.092 120.253 120.300 -0.232 0.000 2.425 86 Y HA 0.395 4.945 4.550 -0.000 0.000 0.331 86 Y C 0.273 176.112 175.900 -0.103 0.000 1.157 86 Y CA 0.565 58.527 58.100 -0.229 0.000 1.372 86 Y CB 0.889 39.090 38.460 -0.433 0.000 1.253 86 Y HN 0.290 nan 8.280 nan 0.000 0.536 87 V N 4.816 124.854 119.914 0.206 0.000 2.623 87 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 87 V C -0.685 175.566 176.094 0.261 0.000 1.054 87 V CA -1.171 61.272 62.300 0.239 0.000 0.882 87 V CB 1.905 33.759 31.823 0.052 0.000 1.002 87 V HN 0.780 nan 8.190 nan 0.000 0.424 88 R N 3.779 124.453 120.500 0.290 0.000 2.740 88 R HA 0.846 5.186 4.340 -0.000 0.000 0.282 88 R C -1.407 174.827 176.300 -0.110 0.000 0.969 88 R CA -0.898 55.229 56.100 0.044 0.000 0.918 88 R CB 2.200 32.477 30.300 -0.038 0.000 1.175 88 R HN 0.522 nan 8.270 nan 0.000 0.464 89 L N 3.474 124.482 121.223 -0.359 0.000 2.276 89 L HA 0.435 4.775 4.340 -0.000 0.000 0.286 89 L C -0.452 176.144 176.870 -0.456 0.000 1.061 89 L CA -0.313 54.279 54.840 -0.413 0.000 0.807 89 L CB 1.563 43.291 42.059 -0.551 0.000 1.177 89 L HN 0.669 nan 8.230 nan 0.000 0.429 90 V N 2.422 122.134 119.914 -0.336 0.000 3.158 90 V HA 1.071 5.191 4.120 -0.000 0.000 0.315 90 V C -0.549 175.287 176.094 -0.429 0.000 1.148 90 V CA -0.222 61.835 62.300 -0.404 0.000 1.042 90 V CB 1.469 33.001 31.823 -0.485 0.000 1.101 90 V HN 1.147 nan 8.190 nan 0.000 0.448 91 A N 1.114 123.631 122.820 -0.506 0.000 2.520 91 A HA 0.901 5.221 4.320 -0.000 0.000 0.298 91 A C -1.487 175.765 177.584 -0.553 0.000 1.051 91 A CA -0.422 51.366 52.037 -0.416 0.000 0.690 91 A CB 1.416 20.389 19.000 -0.045 0.000 1.281 91 A HN 0.827 nan 8.150 nan 0.000 0.402 92 F N 0.956 120.882 119.950 -0.040 0.000 2.458 92 F HA 0.533 5.060 4.527 -0.000 0.000 0.330 92 F C 0.205 175.976 175.800 -0.049 0.000 1.082 92 F CA -0.685 57.276 58.000 -0.066 0.000 0.995 92 F CB 1.836 40.838 39.000 0.004 0.000 1.170 92 F HN 0.542 nan 8.300 nan 0.000 0.478 93 D N 1.826 122.280 120.400 0.091 0.000 2.381 93 D HA 0.096 4.736 4.640 -0.000 0.000 0.235 93 D C 0.508 176.896 176.300 0.146 0.000 1.068 93 D CA -0.382 53.679 54.000 0.102 0.000 0.832 93 D CB 0.700 41.452 40.800 -0.081 0.000 1.101 93 D HN 0.590 nan 8.370 nan 0.000 0.515 94 N N 3.419 122.229 118.700 0.183 0.000 2.463 94 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 94 N C 0.773 176.336 175.510 0.087 0.000 1.078 94 N CA 0.511 53.638 53.050 0.128 0.000 0.902 94 N CB 0.251 38.824 38.487 0.143 0.000 0.970 94 N HN 0.358 nan 8.380 nan 0.000 0.451 95 Q N 1.131 120.991 119.800 0.099 0.000 2.033 95 Q HA 0.099 4.439 4.340 -0.000 0.000 0.196 95 Q C 1.404 177.436 176.000 0.054 0.000 0.970 95 Q CA 1.198 57.045 55.803 0.074 0.000 0.828 95 Q CB -0.140 28.652 28.738 0.090 0.000 0.895 95 Q HN 0.417 nan 8.270 nan 0.000 0.440 96 K N 0.701 121.133 120.400 0.054 0.000 2.418 96 K HA -0.006 4.314 4.320 -0.000 0.000 0.195 96 K C 0.104 176.716 176.600 0.021 0.000 1.035 96 K CA -0.016 56.290 56.287 0.031 0.000 1.003 96 K CB 0.186 32.698 32.500 0.021 0.000 0.793 96 K HN 0.166 nan 8.250 nan 0.000 0.494 97 Q N 0.677 120.495 119.800 0.030 0.000 2.447 97 Q HA -0.200 4.140 4.340 -0.000 0.000 0.348 97 Q C -1.606 174.402 176.000 0.014 0.000 1.421 97 Q CA 0.170 55.984 55.803 0.017 0.000 0.978 97 Q CB -0.981 27.756 28.738 -0.002 0.000 1.191 97 Q HN 0.111 nan 8.270 nan 0.000 0.371 98 V N 0.990 120.928 119.914 0.041 0.000 3.120 98 V HA 0.329 4.449 4.120 -0.000 0.000 0.303 98 V C -1.045 175.121 176.094 0.119 0.000 1.238 98 V CA -0.503 61.829 62.300 0.052 0.000 1.008 98 V CB 2.193 34.016 31.823 -0.000 0.000 1.064 98 V HN 0.490 nan 8.190 nan 0.000 0.434 99 Q N 2.603 122.503 119.800 0.166 0.000 2.311 99 Q HA 0.275 4.615 4.340 -0.000 0.000 0.272 99 Q C 0.078 175.987 176.000 -0.151 0.000 1.012 99 Q CA 0.469 56.310 55.803 0.064 0.000 0.891 99 Q CB 1.072 29.831 28.738 0.035 0.000 1.201 99 Q HN 0.761 nan 8.270 nan 0.000 0.391 100 I N 4.183 124.557 120.570 -0.326 0.000 4.181 100 I HA 0.180 4.350 4.170 -0.000 0.000 0.331 100 I C -0.375 175.498 176.117 -0.408 0.000 1.312 100 I CA 0.078 61.085 61.300 -0.488 0.000 1.146 100 I CB 0.650 38.052 38.000 -0.996 0.000 1.074 100 I HN 0.804 nan 8.210 nan 0.000 0.402 101 M N -1.158 118.265 119.600 -0.294 0.000 2.682 101 M HA 0.762 5.242 4.480 -0.000 0.000 0.272 101 M C -1.054 175.163 176.300 -0.138 0.000 1.232 101 M CA -0.411 54.817 55.300 -0.119 0.000 0.849 101 M CB 1.847 34.493 32.600 0.077 0.000 1.695 101 M HN -0.184 nan 8.290 nan 0.000 0.481 102 G N 1.697 110.468 108.800 -0.049 0.000 2.433 102 G HA2 0.575 4.535 3.960 -0.000 0.000 0.306 102 G HA3 0.575 4.535 3.960 -0.000 0.000 0.306 102 G C -1.953 172.953 174.900 0.009 0.000 1.627 102 G CA -0.523 44.490 45.100 -0.146 0.000 0.893 102 G HN 1.660 nan 8.290 nan 0.000 0.648 103 F N 0.140 120.068 119.950 -0.037 0.000 2.719 103 F HA 0.767 5.294 4.527 -0.000 0.000 0.309 103 F C -1.361 174.478 175.800 0.066 0.000 1.138 103 F CA -1.668 56.350 58.000 0.029 0.000 0.943 103 F CB 0.965 40.076 39.000 0.185 0.000 1.304 103 F HN 0.477 nan 8.300 nan 0.000 0.445 104 L N 2.381 123.764 121.223 0.267 0.000 2.453 104 L HA 0.353 4.693 4.340 -0.000 0.000 0.272 104 L C 0.907 177.923 176.870 0.243 0.000 1.182 104 L CA 0.204 55.161 54.840 0.195 0.000 0.858 104 L CB 1.485 43.638 42.059 0.157 0.000 1.120 104 L HN 0.787 nan 8.230 nan 0.000 0.474 105 V N 0.334 120.321 119.914 0.122 0.000 3.556 105 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 105 V C 0.169 176.286 176.094 0.039 0.000 1.422 105 V CA -0.120 62.248 62.300 0.113 0.000 1.038 105 V CB -0.086 31.774 31.823 0.062 0.000 0.850 105 V HN 0.810 nan 8.190 nan 0.000 0.437 106 Q N 0.728 120.536 119.800 0.013 0.000 2.386 106 Q HA 0.600 4.939 4.340 -0.000 0.000 0.274 106 Q C -1.482 174.438 176.000 -0.133 0.000 1.011 106 Q CA -0.676 55.092 55.803 -0.058 0.000 0.867 106 Q CB 2.743 31.438 28.738 -0.072 0.000 1.409 106 Q HN 0.559 nan 8.270 nan 0.000 0.395 107 R N 2.238 122.593 120.500 -0.242 0.000 2.892 107 R HA 0.616 4.956 4.340 -0.000 0.000 0.265 107 R C -2.553 173.485 176.300 -0.437 0.000 1.025 107 R CA -2.077 53.722 56.100 -0.503 0.000 0.982 107 R CB 1.318 31.333 30.300 -0.475 0.000 1.185 107 R HN 0.422 nan 8.270 nan 0.000 0.484 108 P HA 0.013 nan 4.420 nan 0.000 0.269 108 P C -0.112 177.107 177.300 -0.135 0.000 1.209 108 P CA -0.154 62.756 63.100 -0.317 0.000 0.776 108 P CB 0.648 32.152 31.700 -0.326 0.000 0.876 109 K N 0.923 121.276 120.400 -0.079 0.000 2.228 109 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 109 K C 1.480 178.072 176.600 -0.013 0.000 1.051 109 K CA 1.489 57.761 56.287 -0.026 0.000 0.960 109 K CB -0.924 31.558 32.500 -0.030 0.000 0.743 109 K HN 0.571 nan 8.250 nan 0.000 0.458 110 T N -0.479 114.063 114.554 -0.020 0.000 3.113 110 T HA 0.149 4.499 4.350 -0.000 0.000 0.263 110 T C 0.945 175.654 174.700 0.016 0.000 1.143 110 T CA 0.065 62.162 62.100 -0.005 0.000 1.090 110 T CB -0.112 68.757 68.868 0.002 0.000 0.922 110 T HN 0.093 nan 8.240 nan 0.000 0.521 111 A N 2.855 125.699 122.820 0.041 0.000 2.404 111 A HA 0.490 4.810 4.320 -0.000 0.000 0.273 111 A C 1.193 178.777 177.584 0.001 0.000 1.144 111 A CA -0.847 51.256 52.037 0.110 0.000 0.806 111 A CB 0.147 19.296 19.000 0.247 0.000 1.080 111 A HN 0.555 nan 8.150 nan 0.000 0.509 112 R N 2.422 122.902 120.500 -0.033 0.000 2.629 112 R HA 0.093 4.433 4.340 -0.000 0.000 0.408 112 R C -0.905 175.323 176.300 -0.120 0.000 1.057 112 R CA 0.238 56.236 56.100 -0.172 0.000 1.119 112 R CB 0.071 30.301 30.300 -0.118 0.000 1.403 112 R HN 0.661 nan 8.270 nan 0.000 0.576 113 D N 0.881 121.303 120.400 0.037 0.000 2.328 113 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 113 D C 0.294 176.725 176.300 0.218 0.000 1.072 113 D CA -0.254 53.827 54.000 0.135 0.000 0.850 113 D CB -0.227 40.707 40.800 0.223 0.000 0.922 113 D HN 0.332 nan 8.370 nan 0.000 0.516 114 F N -1.154 118.869 119.950 0.121 0.000 2.603 114 F HA 0.697 5.224 4.527 -0.000 0.000 0.317 114 F C -0.599 175.218 175.800 0.028 0.000 1.066 114 F CA -1.308 56.755 58.000 0.104 0.000 0.941 114 F CB 1.182 40.335 39.000 0.256 0.000 1.291 114 F HN -0.387 nan 8.300 nan 0.000 0.472 115 Q N 2.456 122.331 119.800 0.125 0.000 2.274 115 Q HA 0.455 4.795 4.340 -0.000 0.000 0.260 115 Q C -2.549 173.518 176.000 0.111 0.000 0.974 115 Q CA -2.103 53.689 55.803 -0.019 0.000 0.876 115 Q CB 1.759 30.431 28.738 -0.110 0.000 1.297 115 Q HN 0.472 nan 8.270 nan 0.000 0.446 116 P HA 0.010 nan 4.420 nan 0.000 0.269 116 P C 0.067 177.379 177.300 0.020 0.000 1.215 116 P CA 0.166 63.305 63.100 0.066 0.000 0.780 116 P CB 0.635 32.344 31.700 0.016 0.000 0.898 117 A N 3.579 126.421 122.820 0.038 0.000 1.927 117 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 117 A C 1.673 179.254 177.584 -0.005 0.000 1.185 117 A CA 2.301 54.353 52.037 0.024 0.000 0.639 117 A CB -1.376 17.655 19.000 0.052 0.000 0.820 117 A HN 0.757 nan 8.150 nan 0.000 0.451 118 N N -1.465 117.232 118.700 -0.005 0.000 2.461 118 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 118 N C 0.646 176.128 175.510 -0.046 0.000 1.134 118 N CA 0.644 53.686 53.050 -0.013 0.000 0.878 118 N CB 0.030 38.516 38.487 -0.001 0.000 0.972 118 N HN 0.324 nan 8.380 nan 0.000 0.456 119 K N 0.264 120.616 120.400 -0.080 0.000 2.387 119 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 119 K C 1.025 177.501 176.600 -0.206 0.000 1.030 119 K CA -0.157 56.062 56.287 -0.114 0.000 1.099 119 K CB 0.679 33.121 32.500 -0.097 0.000 0.863 119 K HN 0.216 nan 8.250 nan 0.000 0.529 120 R N 0.804 121.130 120.500 -0.290 0.000 2.193 120 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 120 R C 0.592 176.462 176.300 -0.717 0.000 1.055 120 R CA 0.586 56.306 56.100 -0.633 0.000 0.995 120 R CB 0.257 30.054 30.300 -0.837 0.000 0.893 120 R HN 0.048 nan 8.270 nan 0.000 0.459 121 S N -0.688 114.824 115.700 -0.315 0.000 2.549 121 S HA 0.606 5.076 4.470 -0.000 0.000 0.280 121 S C -0.290 174.275 174.600 -0.059 0.000 1.109 121 S CA -0.998 57.130 58.200 -0.120 0.000 0.905 121 S CB 2.212 65.466 63.200 0.090 0.000 1.081 121 S HN -0.016 nan 8.310 nan 0.000 0.477 122 V N 0.000 119.900 119.914 -0.023 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 122 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556