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 1emv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESKRNKPGK ATGKGKPVGD KWLDDAGKDS GAPIPDRIAD KLRDKEFKSF DATA SEQUENCE DDFRKAVWEE VSKDPELSKN LNPSNKSSVS KGYSPFTPKN QQVGGRKVYE DATA SEQUENCE LHHDKPISQG GEVYDMDNIR VTTPKRHIDI H 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 0.566 120.775 120.200 0.014 0.000 2.393 2 E HA 0.523 4.873 4.350 -0.000 0.000 0.265 2 E C -0.642 175.965 176.600 0.011 0.000 0.941 2 E CA -0.607 55.800 56.400 0.011 0.000 0.801 2 E CB 2.418 32.126 29.700 0.014 0.000 1.313 2 E HN 0.506 nan 8.360 nan 0.000 0.435 3 S N 1.299 117.002 115.700 0.005 0.000 4.625 3 S HA -0.223 4.247 4.470 -0.000 0.000 0.424 3 S C 0.864 175.461 174.600 -0.004 0.000 0.628 3 S CA 1.179 59.378 58.200 -0.002 0.000 1.230 3 S CB -0.241 62.964 63.200 0.009 0.000 2.252 3 S HN 0.630 nan 8.310 nan 0.000 0.323 4 K N 4.300 124.682 120.400 -0.030 0.000 2.152 4 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 4 K C 2.238 178.809 176.600 -0.049 0.000 1.048 4 K CA 1.641 57.905 56.287 -0.039 0.000 0.933 4 K CB -0.119 32.336 32.500 -0.074 0.000 0.721 4 K HN 0.848 nan 8.250 nan 0.000 0.447 5 R N -0.433 120.021 120.500 -0.077 0.000 2.285 5 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 5 R C 0.504 176.846 176.300 0.070 0.000 1.068 5 R CA 1.146 57.199 56.100 -0.077 0.000 1.004 5 R CB -0.148 30.100 30.300 -0.088 0.000 0.873 5 R HN 0.099 nan 8.270 nan 0.000 0.467 6 N N 0.649 119.398 118.700 0.081 0.000 2.235 6 N HA 0.035 4.775 4.740 -0.000 0.000 0.209 6 N C -0.755 174.841 175.510 0.143 0.000 1.122 6 N CA 0.068 53.194 53.050 0.127 0.000 0.845 6 N CB 0.778 39.319 38.487 0.091 0.000 1.004 6 N HN 0.102 nan 8.380 nan 0.000 0.499 7 K N 1.725 122.217 120.400 0.153 0.000 2.130 7 K HA 0.449 4.769 4.320 -0.000 0.000 0.268 7 K C -2.682 174.072 176.600 0.256 0.000 0.983 7 K CA -2.076 54.304 56.287 0.155 0.000 0.893 7 K CB 0.947 33.515 32.500 0.113 0.000 1.066 7 K HN -0.153 nan 8.250 nan 0.000 0.450 8 P HA 0.334 nan 4.420 nan 0.000 0.275 8 P C -0.831 176.527 177.300 0.096 0.000 1.228 8 P CA -0.428 62.752 63.100 0.133 0.000 0.786 8 P CB 1.234 32.964 31.700 0.051 0.000 0.927 9 G N 0.608 109.314 108.800 -0.158 0.000 2.623 9 G HA2 0.458 4.418 3.960 -0.000 0.000 0.290 9 G HA3 0.458 4.418 3.960 -0.000 0.000 0.290 9 G C -1.716 172.957 174.900 -0.378 0.000 1.437 9 G CA -0.783 44.218 45.100 -0.165 0.000 0.798 9 G HN 0.278 nan 8.290 nan 0.000 0.488 10 K N 0.068 120.383 120.400 -0.142 0.000 2.130 10 K HA 0.658 4.978 4.320 -0.000 0.000 0.268 10 K C 0.282 176.902 176.600 0.034 0.000 0.983 10 K CA -0.361 55.882 56.287 -0.073 0.000 0.893 10 K CB 2.047 34.531 32.500 -0.027 0.000 1.066 10 K HN 0.677 nan 8.250 nan 0.000 0.450 11 A N 1.907 124.820 122.820 0.155 0.000 2.440 11 A HA 0.331 4.651 4.320 -0.000 0.000 0.251 11 A C 0.179 177.848 177.584 0.140 0.000 1.089 11 A CA -0.039 52.123 52.037 0.208 0.000 0.779 11 A CB 0.057 19.297 19.000 0.400 0.000 1.022 11 A HN 0.779 nan 8.150 nan 0.000 0.492 12 T N -1.002 113.618 114.554 0.111 0.000 2.838 12 T HA 0.880 5.230 4.350 -0.000 0.000 0.292 12 T C 0.021 174.763 174.700 0.070 0.000 1.113 12 T CA -0.132 62.016 62.100 0.080 0.000 1.008 12 T CB 1.392 70.300 68.868 0.066 0.000 1.259 12 T HN 2.601 nan 8.240 nan 0.000 0.520 13 G N 0.711 109.543 108.800 0.053 0.000 2.587 13 G HA2 0.097 4.057 3.960 -0.000 0.000 0.686 13 G HA3 0.097 4.057 3.960 -0.000 0.000 0.686 13 G C -0.371 174.553 174.900 0.039 0.000 1.236 13 G CA -0.162 44.965 45.100 0.045 0.000 0.820 13 G HN 0.822 nan 8.290 nan 0.000 0.645 14 K N 0.491 120.909 120.400 0.029 0.000 2.308 14 K HA 0.516 4.836 4.320 -0.000 0.000 0.197 14 K C 1.741 178.346 176.600 0.009 0.000 1.049 14 K CA 1.574 57.871 56.287 0.017 0.000 0.991 14 K CB -0.124 32.383 32.500 0.012 0.000 0.836 14 K HN 2.282 nan 8.250 nan 0.000 0.500 15 G N 1.077 109.887 108.800 0.017 0.000 2.750 15 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 15 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 15 G C -0.891 174.008 174.900 -0.002 0.000 1.367 15 G CA -0.337 44.766 45.100 0.006 0.000 0.871 15 G HN 0.138 nan 8.290 nan 0.000 0.560 16 K N 0.183 120.575 120.400 -0.014 0.000 2.482 16 K HA 0.572 4.892 4.320 -0.000 0.000 0.257 16 K C -2.853 173.723 176.600 -0.041 0.000 0.969 16 K CA -1.804 54.477 56.287 -0.011 0.000 0.842 16 K CB 2.698 35.210 32.500 0.019 0.000 1.359 16 K HN 0.342 nan 8.250 nan 0.000 0.441 17 P HA 0.063 nan 4.420 nan 0.000 0.276 17 P C -0.965 176.313 177.300 -0.037 0.000 1.230 17 P CA -0.505 62.568 63.100 -0.045 0.000 0.776 17 P CB 0.774 32.460 31.700 -0.023 0.000 0.888 18 V N 0.310 120.179 119.914 -0.076 0.000 3.102 18 V HA 1.004 5.124 4.120 -0.000 0.000 0.312 18 V C -0.156 175.926 176.094 -0.020 0.000 1.135 18 V CA -0.607 61.670 62.300 -0.038 0.000 1.022 18 V CB 1.873 33.611 31.823 -0.142 0.000 1.056 18 V HN 0.660 nan 8.190 nan 0.000 0.436 19 G N -0.015 108.817 108.800 0.054 0.000 3.251 19 G HA2 0.462 4.422 3.960 -0.000 0.000 0.248 19 G HA3 0.462 4.422 3.960 -0.000 0.000 0.248 19 G C -0.262 174.698 174.900 0.100 0.000 1.320 19 G CA 0.081 45.213 45.100 0.054 0.000 0.982 19 G HN 0.663 nan 8.290 nan 0.000 0.575 20 D N -0.310 120.139 120.400 0.082 0.000 2.265 20 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 20 D C 1.478 177.851 176.300 0.122 0.000 0.977 20 D CA 0.967 55.024 54.000 0.094 0.000 0.871 20 D CB 0.285 41.123 40.800 0.064 0.000 0.925 20 D HN 0.309 nan 8.370 nan 0.000 0.485 21 K N -0.442 120.034 120.400 0.126 0.000 2.437 21 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 21 K C 1.102 177.796 176.600 0.156 0.000 1.026 21 K CA -0.552 55.805 56.287 0.117 0.000 1.153 21 K CB 0.261 32.812 32.500 0.084 0.000 0.863 21 K HN 0.082 nan 8.250 nan 0.000 0.502 22 W N 1.496 122.801 121.300 0.008 0.000 2.301 22 W HA -0.279 4.382 4.660 0.002 0.000 0.325 22 W C 1.039 177.556 176.519 -0.004 0.000 1.250 22 W CA 1.679 59.024 57.345 0.000 0.000 1.261 22 W CB -0.437 29.015 29.460 -0.014 0.000 1.157 22 W HN 0.037 nan 8.180 nan 0.000 0.473 23 L N 0.323 121.382 121.223 -0.273 0.000 2.201 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 23 L C 1.936 178.703 176.870 -0.171 0.000 1.105 23 L CA 1.629 56.146 54.840 -0.538 0.000 0.775 23 L CB -0.860 40.827 42.059 -0.621 0.000 0.913 23 L HN -0.061 nan 8.230 nan 0.000 0.440 24 D N -0.027 120.350 120.400 -0.038 0.000 2.144 24 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 24 D C 1.642 177.956 176.300 0.024 0.000 0.978 24 D CA 0.986 55.004 54.000 0.030 0.000 0.833 24 D CB -0.086 40.741 40.800 0.045 0.000 0.961 24 D HN 0.182 nan 8.370 nan 0.000 0.470 25 D N 0.008 120.410 120.400 0.003 0.000 2.263 25 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 25 D C 1.839 178.147 176.300 0.013 0.000 0.971 25 D CA 0.666 54.680 54.000 0.023 0.000 0.867 25 D CB -0.262 40.571 40.800 0.055 0.000 0.929 25 D HN 0.183 nan 8.370 nan 0.000 0.492 26 A N 0.232 123.036 122.820 -0.027 0.000 2.172 26 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 26 A C 2.095 179.736 177.584 0.095 0.000 1.154 26 A CA 1.423 53.480 52.037 0.034 0.000 0.701 26 A CB -0.366 18.671 19.000 0.061 0.000 0.789 26 A HN 0.264 nan 8.150 nan 0.000 0.465 27 G N -0.869 107.979 108.800 0.080 0.000 3.337 27 G HA2 0.347 4.307 3.960 -0.000 0.000 0.246 27 G HA3 0.347 4.307 3.960 -0.000 0.000 0.246 27 G C 0.349 175.279 174.900 0.051 0.000 1.131 27 G CA -0.232 44.907 45.100 0.065 0.000 0.773 27 G HN 0.452 nan 8.290 nan 0.000 0.544 28 K N 0.469 120.900 120.400 0.051 0.000 2.443 28 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 28 K C -0.249 176.379 176.600 0.046 0.000 0.972 28 K CA -0.878 55.435 56.287 0.043 0.000 0.833 28 K CB 2.117 34.641 32.500 0.040 0.000 1.317 28 K HN -0.076 nan 8.250 nan 0.000 0.441 29 D N 0.308 120.730 120.400 0.036 0.000 3.740 29 D HA -0.245 4.395 4.640 -0.000 0.000 0.147 29 D C 0.364 176.688 176.300 0.041 0.000 0.885 29 D CA 1.633 55.653 54.000 0.034 0.000 1.051 29 D CB -0.792 40.030 40.800 0.037 0.000 0.480 29 D HN 0.501 nan 8.370 nan 0.000 0.469 30 S N 1.532 117.262 115.700 0.049 0.000 2.597 30 S HA 0.466 4.936 4.470 -0.000 0.000 0.224 30 S C 0.744 175.399 174.600 0.091 0.000 0.955 30 S CA 0.783 59.021 58.200 0.063 0.000 0.933 30 S CB 0.617 63.849 63.200 0.053 0.000 0.788 30 S HN 0.878 nan 8.310 nan 0.000 0.488 31 G N 1.229 110.082 108.800 0.088 0.000 2.710 31 G HA2 0.168 4.128 3.960 -0.000 0.000 0.668 31 G HA3 0.168 4.128 3.960 -0.000 0.000 0.668 31 G C -0.366 174.588 174.900 0.089 0.000 1.320 31 G CA -0.727 44.431 45.100 0.097 0.000 0.860 31 G HN 0.662 nan 8.290 nan 0.000 0.538 32 A N 1.352 124.216 122.820 0.073 0.000 2.302 32 A HA 0.904 5.224 4.320 -0.000 0.000 0.285 32 A C -1.246 176.467 177.584 0.215 0.000 1.105 32 A CA -0.533 51.577 52.037 0.121 0.000 0.816 32 A CB 0.820 19.799 19.000 -0.035 0.000 1.067 32 A HN 0.849 nan 8.150 nan 0.000 0.489 33 P HA 0.278 nan 4.420 nan 0.000 0.279 33 P C -0.567 176.904 177.300 0.285 0.000 1.276 33 P CA -0.419 62.809 63.100 0.213 0.000 0.801 33 P CB 0.628 32.412 31.700 0.140 0.000 1.127 34 I N 1.546 122.210 120.570 0.157 0.000 2.471 34 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 34 I C -1.995 174.093 176.117 -0.049 0.000 1.079 34 I CA -2.341 59.011 61.300 0.087 0.000 1.398 34 I CB -0.359 37.683 38.000 0.070 0.000 1.403 34 I HN 0.148 nan 8.210 nan 0.000 0.530 35 P HA 0.038 nan 4.420 nan 0.000 0.268 35 P C 0.338 177.519 177.300 -0.199 0.000 1.205 35 P CA -0.120 62.773 63.100 -0.346 0.000 0.771 35 P CB 0.516 31.822 31.700 -0.657 0.000 0.858 36 D N 3.513 123.827 120.400 -0.143 0.000 2.190 36 D HA -0.223 4.417 4.640 -0.000 0.000 0.200 36 D C 1.277 177.517 176.300 -0.100 0.000 0.992 36 D CA 1.675 55.621 54.000 -0.090 0.000 0.854 36 D CB -0.578 40.184 40.800 -0.064 0.000 0.936 36 D HN 0.355 nan 8.370 nan 0.000 0.462 37 R N -0.020 120.395 120.500 -0.141 0.000 2.081 37 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 37 R C 2.267 178.491 176.300 -0.126 0.000 1.131 37 R CA 1.000 57.022 56.100 -0.129 0.000 0.960 37 R CB -0.273 29.932 30.300 -0.159 0.000 0.856 37 R HN 0.225 nan 8.270 nan 0.000 0.436 38 I N 0.897 121.364 120.570 -0.171 0.000 2.353 38 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 38 I C 2.472 178.541 176.117 -0.081 0.000 1.119 38 I CA 1.129 62.335 61.300 -0.158 0.000 1.417 38 I CB -1.321 36.536 38.000 -0.240 0.000 1.078 38 I HN 0.154 nan 8.210 nan 0.000 0.421 39 A N 0.733 123.520 122.820 -0.055 0.000 1.933 39 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 39 A C 1.926 179.519 177.584 0.015 0.000 1.175 39 A CA 1.841 53.883 52.037 0.008 0.000 0.628 39 A CB -0.552 18.453 19.000 0.010 0.000 0.814 39 A HN 0.350 nan 8.150 nan 0.000 0.444 40 D N -0.253 120.139 120.400 -0.014 0.000 2.178 40 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 40 D C 1.821 178.121 176.300 0.000 0.000 0.974 40 D CA 1.202 55.198 54.000 -0.007 0.000 0.841 40 D CB -0.188 40.599 40.800 -0.022 0.000 0.953 40 D HN 0.523 nan 8.370 nan 0.000 0.478 41 K N -0.141 120.254 120.400 -0.009 0.000 2.228 41 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 41 K C 1.936 178.558 176.600 0.038 0.000 1.051 41 K CA 0.382 56.667 56.287 -0.002 0.000 0.960 41 K CB 0.356 32.840 32.500 -0.028 0.000 0.743 41 K HN 0.141 nan 8.250 nan 0.000 0.458 42 L N 0.083 121.351 121.223 0.076 0.000 2.515 42 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 42 L C 1.047 178.048 176.870 0.217 0.000 1.079 42 L CA -0.264 54.692 54.840 0.193 0.000 0.857 42 L CB 0.049 42.251 42.059 0.238 0.000 1.050 42 L HN 0.068 nan 8.230 nan 0.000 0.476 43 R N 1.605 122.187 120.500 0.136 0.000 2.537 43 R HA -0.125 4.215 4.340 -0.000 0.000 0.281 43 R C 0.084 176.429 176.300 0.075 0.000 0.988 43 R CA 0.891 57.057 56.100 0.109 0.000 1.077 43 R CB 0.160 30.499 30.300 0.065 0.000 0.932 43 R HN 0.251 nan 8.270 nan 0.000 0.409 44 D N -0.009 120.432 120.400 0.067 0.000 2.653 44 D HA -0.211 4.429 4.640 -0.000 0.000 0.184 44 D C -0.275 176.011 176.300 -0.023 0.000 0.993 44 D CA 1.412 55.424 54.000 0.020 0.000 1.027 44 D CB -0.562 40.240 40.800 0.004 0.000 1.089 44 D HN 0.605 nan 8.370 nan 0.000 0.447 45 K N 1.466 121.854 120.400 -0.020 0.000 2.295 45 K HA 0.210 4.530 4.320 -0.000 0.000 0.270 45 K C 0.029 176.424 176.600 -0.341 0.000 1.011 45 K CA -0.104 56.062 56.287 -0.203 0.000 0.953 45 K CB 0.893 33.231 32.500 -0.271 0.000 0.956 45 K HN 0.047 nan 8.250 nan 0.000 0.477 46 E N 3.294 123.215 120.200 -0.466 0.000 2.175 46 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 46 E C -1.412 174.782 176.600 -0.677 0.000 0.969 46 E CA -0.639 55.508 56.400 -0.422 0.000 0.796 46 E CB 0.591 30.146 29.700 -0.241 0.000 1.104 46 E HN 0.343 nan 8.360 nan 0.000 0.395 47 F N 3.187 122.981 119.950 -0.261 0.000 2.508 47 F HA 0.315 4.841 4.527 -0.001 0.000 0.325 47 F C 0.957 176.691 175.800 -0.110 0.000 1.090 47 F CA -0.907 56.995 58.000 -0.162 0.000 0.945 47 F CB 1.566 40.500 39.000 -0.110 0.000 1.156 47 F HN 0.418 nan 8.300 nan 0.000 0.463 48 K N 0.548 121.054 120.400 0.178 0.000 2.296 48 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 48 K C -0.027 176.727 176.600 0.257 0.000 1.048 48 K CA 0.466 56.849 56.287 0.160 0.000 0.966 48 K CB 0.017 32.586 32.500 0.114 0.000 0.754 48 K HN 0.640 nan 8.250 nan 0.000 0.466 49 S N -2.521 113.401 115.700 0.369 0.000 2.611 49 S HA 0.260 4.730 4.470 -0.000 0.000 0.268 49 S C 0.204 175.099 174.600 0.492 0.000 1.156 49 S CA -0.924 57.514 58.200 0.397 0.000 0.817 49 S CB -0.011 63.336 63.200 0.246 0.000 1.122 49 S HN -0.048 nan 8.310 nan 0.000 0.466 50 F N 1.640 121.727 119.950 0.229 0.000 2.186 50 F HA 0.035 4.561 4.527 -0.001 0.000 0.299 50 F C 1.912 177.842 175.800 0.217 0.000 1.090 50 F CA 2.066 60.163 58.000 0.160 0.000 1.307 50 F CB -0.423 38.572 39.000 -0.008 0.000 1.019 50 F HN 0.875 nan 8.300 nan 0.000 0.489 51 D N -0.106 120.375 120.400 0.137 0.000 2.178 51 D HA -0.194 4.445 4.640 -0.000 0.000 0.201 51 D C 1.681 177.988 176.300 0.011 0.000 0.980 51 D CA 1.584 55.609 54.000 0.043 0.000 0.842 51 D CB -0.212 40.650 40.800 0.103 0.000 0.948 51 D HN 0.217 nan 8.370 nan 0.000 0.472 52 D N -1.019 119.444 120.400 0.106 0.000 2.178 52 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 52 D C 1.586 177.915 176.300 0.047 0.000 0.974 52 D CA 0.430 54.520 54.000 0.150 0.000 0.841 52 D CB -0.404 40.566 40.800 0.284 0.000 0.953 52 D HN 0.304 nan 8.370 nan 0.000 0.478 53 F N 1.614 121.368 119.950 -0.327 0.000 2.146 53 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 53 F C 2.285 177.692 175.800 -0.654 0.000 1.096 53 F CA 1.263 58.722 58.000 -0.902 0.000 1.275 53 F CB -0.055 38.424 39.000 -0.869 0.000 1.008 53 F HN -0.226 nan 8.300 nan 0.000 0.480 54 R N 0.978 121.101 120.500 -0.629 0.000 2.083 54 R HA -0.247 4.093 4.340 -0.000 0.000 0.237 54 R C 2.458 178.571 176.300 -0.311 0.000 1.137 54 R CA 2.098 57.885 56.100 -0.522 0.000 0.951 54 R CB -0.530 29.616 30.300 -0.257 0.000 0.851 54 R HN 0.368 nan 8.270 nan 0.000 0.434 55 K N -0.161 120.155 120.400 -0.141 0.000 2.057 55 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 55 K C 1.925 178.479 176.600 -0.076 0.000 1.049 55 K CA 1.481 57.769 56.287 0.002 0.000 0.931 55 K CB -0.177 32.353 32.500 0.050 0.000 0.714 55 K HN 0.276 nan 8.250 nan 0.000 0.440 56 A N 0.640 123.345 122.820 -0.192 0.000 1.933 56 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 56 A C 2.224 179.610 177.584 -0.330 0.000 1.175 56 A CA 1.473 53.407 52.037 -0.171 0.000 0.628 56 A CB -0.574 18.408 19.000 -0.030 0.000 0.814 56 A HN 0.176 nan 8.150 nan 0.000 0.444 57 V N -1.805 117.715 119.914 -0.656 0.000 2.255 57 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 57 V C 2.296 178.089 176.094 -0.501 0.000 1.051 57 V CA 2.057 63.920 62.300 -0.729 0.000 1.018 57 V CB -1.063 30.108 31.823 -1.087 0.000 0.641 57 V HN 0.823 nan 8.190 nan 0.000 0.445 58 W N 0.116 121.327 121.300 -0.148 0.000 2.363 58 W HA -0.112 4.548 4.660 0.001 0.000 0.296 58 W C 2.515 178.999 176.519 -0.058 0.000 1.212 58 W CA 0.988 58.296 57.345 -0.063 0.000 1.260 58 W CB -0.194 29.240 29.460 -0.043 0.000 1.131 58 W HN 0.260 nan 8.180 nan 0.000 0.530 59 E N 0.236 120.498 120.200 0.103 0.000 2.110 59 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 59 E C 1.976 178.585 176.600 0.014 0.000 0.988 59 E CA 1.077 57.504 56.400 0.045 0.000 0.804 59 E CB -0.164 29.542 29.700 0.010 0.000 0.745 59 E HN 0.237 nan 8.360 nan 0.000 0.458 60 E N 0.406 120.583 120.200 -0.038 0.000 2.150 60 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 60 E C 2.282 178.860 176.600 -0.035 0.000 0.985 60 E CA 0.501 56.867 56.400 -0.056 0.000 0.814 60 E CB -0.088 29.547 29.700 -0.108 0.000 0.752 60 E HN 0.118 nan 8.360 nan 0.000 0.466 61 V N 1.932 121.847 119.914 0.001 0.000 2.343 61 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 61 V C 2.602 178.757 176.094 0.102 0.000 1.051 61 V CA 1.983 64.328 62.300 0.075 0.000 1.036 61 V CB -0.706 31.292 31.823 0.292 0.000 0.654 61 V HN 0.338 nan 8.190 nan 0.000 0.451 62 S N -0.219 115.548 115.700 0.112 0.000 2.442 62 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 62 S C 1.678 176.300 174.600 0.037 0.000 1.007 62 S CA 1.279 59.526 58.200 0.078 0.000 0.965 62 S CB -0.337 62.901 63.200 0.063 0.000 0.773 62 S HN 0.676 nan 8.310 nan 0.000 0.504 63 K N 0.668 121.079 120.400 0.018 0.000 2.358 63 K HA 0.209 4.529 4.320 -0.000 0.000 0.197 63 K C -0.289 176.306 176.600 -0.010 0.000 1.025 63 K CA -0.027 56.261 56.287 0.001 0.000 1.104 63 K CB 0.280 32.775 32.500 -0.009 0.000 0.855 63 K HN 0.332 nan 8.250 nan 0.000 0.531 64 D N 1.743 122.137 120.400 -0.011 0.000 2.373 64 D HA 0.087 4.727 4.640 -0.000 0.000 0.227 64 D C -1.661 174.632 176.300 -0.012 0.000 1.091 64 D CA -2.253 51.728 54.000 -0.030 0.000 0.840 64 D CB 1.761 42.519 40.800 -0.070 0.000 1.060 64 D HN -0.098 nan 8.370 nan 0.000 0.502 65 P HA -0.188 nan 4.420 nan 0.000 0.216 65 P C 1.020 178.322 177.300 0.004 0.000 1.150 65 P CA 1.083 64.183 63.100 0.000 0.000 0.837 65 P CB 0.657 32.355 31.700 -0.004 0.000 0.786 66 E N 0.624 120.816 120.200 -0.013 0.000 2.072 66 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 66 E C 2.176 178.782 176.600 0.011 0.000 0.982 66 E CA 0.984 57.379 56.400 -0.009 0.000 0.803 66 E CB -1.219 28.459 29.700 -0.037 0.000 0.755 66 E HN 0.180 nan 8.360 nan 0.000 0.453 67 L N 0.011 121.224 121.223 -0.017 0.000 2.291 67 L HA 0.054 4.394 4.340 -0.000 0.000 0.214 67 L C 2.373 179.338 176.870 0.158 0.000 1.120 67 L CA 1.057 55.918 54.840 0.035 0.000 0.799 67 L CB -0.223 41.751 42.059 -0.143 0.000 0.925 67 L HN 0.147 nan 8.230 nan 0.000 0.446 68 S N -0.629 115.131 115.700 0.101 0.000 2.497 68 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 68 S C 1.887 176.537 174.600 0.084 0.000 1.037 68 S CA 0.053 58.319 58.200 0.109 0.000 0.920 68 S CB 0.105 63.354 63.200 0.082 0.000 0.800 68 S HN 0.061 nan 8.310 nan 0.000 0.505 69 K N 2.719 123.157 120.400 0.064 0.000 2.366 69 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 69 K C 1.149 177.786 176.600 0.061 0.000 1.045 69 K CA 1.251 57.569 56.287 0.052 0.000 0.934 69 K CB -0.977 31.547 32.500 0.040 0.000 0.746 69 K HN 0.547 nan 8.250 nan 0.000 0.470 70 N N -0.526 118.224 118.700 0.082 0.000 2.322 70 N HA -0.003 4.737 4.740 -0.000 0.000 0.194 70 N C -0.973 174.583 175.510 0.077 0.000 1.126 70 N CA -0.297 52.802 53.050 0.082 0.000 0.845 70 N CB 0.232 38.781 38.487 0.104 0.000 0.976 70 N HN -0.075 nan 8.380 nan 0.000 0.475 71 L N 1.260 122.529 121.223 0.076 0.000 2.329 71 L HA 0.289 4.629 4.340 -0.000 0.000 0.279 71 L C 0.126 177.031 176.870 0.058 0.000 1.014 71 L CA -0.874 54.009 54.840 0.072 0.000 0.814 71 L CB 1.190 43.296 42.059 0.078 0.000 1.257 71 L HN 0.183 nan 8.230 nan 0.000 0.424 72 N N 3.751 122.483 118.700 0.053 0.000 2.347 72 N HA 0.266 5.006 4.740 -0.000 0.000 0.253 72 N C -2.215 173.317 175.510 0.036 0.000 1.274 72 N CA -1.312 51.762 53.050 0.039 0.000 0.941 72 N CB 0.190 38.695 38.487 0.031 0.000 1.200 72 N HN 0.249 nan 8.380 nan 0.000 0.514 73 P HA -0.114 nan 4.420 nan 0.000 0.216 73 P C 1.213 178.528 177.300 0.026 0.000 1.157 73 P CA 1.960 65.073 63.100 0.023 0.000 0.880 73 P CB 0.061 31.770 31.700 0.015 0.000 0.791 74 S N -1.184 114.530 115.700 0.025 0.000 2.368 74 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 74 S C 1.855 176.492 174.600 0.063 0.000 1.029 74 S CA 1.138 59.356 58.200 0.030 0.000 0.988 74 S CB -1.012 62.191 63.200 0.004 0.000 0.838 74 S HN 0.185 nan 8.310 nan 0.000 0.462 75 N N 1.266 120.009 118.700 0.073 0.000 2.188 75 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 75 N C 1.549 177.100 175.510 0.068 0.000 1.018 75 N CA 0.881 53.992 53.050 0.101 0.000 0.858 75 N CB -0.137 38.412 38.487 0.104 0.000 0.989 75 N HN 0.393 nan 8.380 nan 0.000 0.426 76 K N 0.099 120.531 120.400 0.054 0.000 2.097 76 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 76 K C 1.998 178.614 176.600 0.026 0.000 1.049 76 K CA 1.024 57.336 56.287 0.043 0.000 0.933 76 K CB -0.045 32.476 32.500 0.036 0.000 0.717 76 K HN 0.064 nan 8.250 nan 0.000 0.442 77 S N 0.501 116.216 115.700 0.026 0.000 2.382 77 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 77 S C 2.031 176.623 174.600 -0.013 0.000 1.027 77 S CA 1.319 59.524 58.200 0.007 0.000 0.991 77 S CB -0.141 63.072 63.200 0.021 0.000 0.823 77 S HN 0.312 nan 8.310 nan 0.000 0.469 78 S N 1.344 117.068 115.700 0.040 0.000 2.345 78 S HA -0.098 4.372 4.470 -0.000 0.000 0.220 78 S C 2.134 176.700 174.600 -0.057 0.000 1.031 78 S CA 1.501 59.739 58.200 0.062 0.000 0.996 78 S CB -0.494 62.822 63.200 0.193 0.000 0.882 78 S HN 0.440 nan 8.310 nan 0.000 0.445 79 V N 1.766 121.669 119.914 -0.018 0.000 2.594 79 V HA -0.044 4.076 4.120 -0.000 0.000 0.253 79 V C 2.404 178.497 176.094 -0.001 0.000 1.069 79 V CA 1.943 64.252 62.300 0.015 0.000 1.082 79 V CB -1.692 30.194 31.823 0.104 0.000 0.680 79 V HN 0.672 nan 8.190 nan 0.000 0.469 80 S N 0.151 115.827 115.700 -0.039 0.000 2.442 80 S HA -0.111 4.359 4.470 -0.000 0.000 0.236 80 S C 1.676 176.200 174.600 -0.127 0.000 1.007 80 S CA 0.973 59.141 58.200 -0.054 0.000 0.965 80 S CB -0.446 62.727 63.200 -0.045 0.000 0.773 80 S HN 0.571 nan 8.310 nan 0.000 0.504 81 K N 0.789 121.027 120.400 -0.271 0.000 2.374 81 K HA 0.346 4.666 4.320 -0.000 0.000 0.196 81 K C 1.364 177.737 176.600 -0.377 0.000 1.023 81 K CA 0.429 56.445 56.287 -0.450 0.000 1.103 81 K CB -0.373 31.570 32.500 -0.928 0.000 0.848 81 K HN 0.569 nan 8.250 nan 0.000 0.528 82 G N 0.830 109.536 108.800 -0.156 0.000 2.157 82 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 82 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 82 G C -0.267 174.743 174.900 0.183 0.000 0.979 82 G CA -0.127 45.000 45.100 0.044 0.000 0.650 82 G HN 0.130 nan 8.290 nan 0.000 0.529 83 Y N 1.038 121.336 120.300 -0.003 0.000 2.300 83 Y HA 0.693 5.243 4.550 -0.000 0.000 0.328 83 Y C 1.075 176.762 175.900 -0.355 0.000 1.270 83 Y CA -1.358 56.672 58.100 -0.117 0.000 1.352 83 Y CB 0.966 39.349 38.460 -0.128 0.000 1.286 83 Y HN 0.145 nan 8.280 nan 0.000 0.536 84 S N 4.155 119.617 115.700 -0.396 0.000 2.580 84 S HA 0.343 4.813 4.470 -0.000 0.000 0.274 84 S C -2.457 171.675 174.600 -0.779 0.000 1.329 84 S CA -1.301 56.242 58.200 -1.096 0.000 1.036 84 S CB 0.243 63.023 63.200 -0.701 0.000 0.919 84 S HN 0.384 nan 8.310 nan 0.000 0.515 85 P HA 0.257 nan 4.420 nan 0.000 0.277 85 P C -0.790 176.364 177.300 -0.242 0.000 1.240 85 P CA -0.463 62.427 63.100 -0.350 0.000 0.798 85 P CB 0.265 31.824 31.700 -0.235 0.000 0.979 86 F N 0.491 120.393 119.950 -0.080 0.000 2.471 86 F HA 0.191 4.718 4.527 -0.000 0.000 0.353 86 F C 1.864 177.583 175.800 -0.136 0.000 1.113 86 F CA 0.498 58.426 58.000 -0.119 0.000 1.262 86 F CB 0.272 39.221 39.000 -0.085 0.000 1.146 86 F HN 0.265 nan 8.300 nan 0.000 0.578 87 T N 0.835 115.272 114.554 -0.195 0.000 2.881 87 T HA 0.519 4.869 4.350 -0.000 0.000 0.278 87 T C -2.599 172.053 174.700 -0.079 0.000 0.982 87 T CA -2.222 59.653 62.100 -0.375 0.000 0.989 87 T CB 1.268 69.731 68.868 -0.675 0.000 1.058 87 T HN 0.168 nan 8.240 nan 0.000 0.529 88 P HA 0.194 nan 4.420 nan 0.000 0.269 88 P C 0.769 178.052 177.300 -0.029 0.000 1.215 88 P CA -0.535 62.560 63.100 -0.008 0.000 0.780 88 P CB 0.533 32.238 31.700 0.008 0.000 0.898 89 K N 2.691 123.080 120.400 -0.019 0.000 2.074 89 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 89 K C 1.330 177.916 176.600 -0.022 0.000 1.048 89 K CA 2.242 58.516 56.287 -0.021 0.000 0.926 89 K CB -0.389 32.099 32.500 -0.021 0.000 0.713 89 K HN 0.493 nan 8.250 nan 0.000 0.444 90 N N 0.029 118.718 118.700 -0.018 0.000 2.519 90 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 90 N C 0.913 176.410 175.510 -0.022 0.000 1.062 90 N CA 1.041 54.082 53.050 -0.015 0.000 0.910 90 N CB 0.019 38.502 38.487 -0.007 0.000 0.958 90 N HN 0.255 nan 8.380 nan 0.000 0.445 91 Q N -0.337 119.439 119.800 -0.040 0.000 2.247 91 Q HA 0.194 4.534 4.340 -0.000 0.000 0.211 91 Q C -0.245 175.712 176.000 -0.072 0.000 0.861 91 Q CA 0.121 55.890 55.803 -0.057 0.000 0.949 91 Q CB 0.510 29.195 28.738 -0.088 0.000 1.115 91 Q HN 0.650 nan 8.270 nan 0.000 0.507 92 Q N 0.191 119.957 119.800 -0.057 0.000 2.221 92 Q HA 0.504 4.844 4.340 -0.000 0.000 0.242 92 Q C -0.688 175.296 176.000 -0.027 0.000 0.940 92 Q CA -0.373 55.401 55.803 -0.048 0.000 0.896 92 Q CB 2.056 30.779 28.738 -0.026 0.000 1.226 92 Q HN -0.163 nan 8.270 nan 0.000 0.463 93 V N 1.663 121.564 119.914 -0.022 0.000 2.532 93 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 93 V C 0.528 176.617 176.094 -0.008 0.000 1.036 93 V CA 0.176 62.470 62.300 -0.011 0.000 0.876 93 V CB 0.761 32.582 31.823 -0.004 0.000 1.012 93 V HN 1.086 nan 8.190 nan 0.000 0.432 94 G N 4.814 113.611 108.800 -0.006 0.000 2.611 94 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.301 94 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.301 94 G C 1.045 175.943 174.900 -0.004 0.000 1.233 94 G CA 0.579 45.676 45.100 -0.004 0.000 0.993 94 G HN 1.615 nan 8.290 nan 0.000 0.553 95 G N 0.106 108.902 108.800 -0.006 0.000 2.920 95 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 95 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 95 G C 0.844 175.732 174.900 -0.019 0.000 1.159 95 G CA 0.738 45.833 45.100 -0.007 0.000 0.784 95 G HN 0.649 nan 8.290 nan 0.000 0.535 96 R N 0.623 121.109 120.500 -0.024 0.000 2.230 96 R HA 0.366 4.706 4.340 -0.000 0.000 0.337 96 R C 0.203 176.467 176.300 -0.059 0.000 1.063 96 R CA -0.090 55.981 56.100 -0.048 0.000 0.935 96 R CB 0.719 30.999 30.300 -0.034 0.000 1.121 96 R HN 0.121 nan 8.270 nan 0.000 0.486 97 K N 0.956 121.306 120.400 -0.083 0.000 2.438 97 K HA 0.106 4.426 4.320 -0.000 0.000 0.206 97 K C 0.205 176.684 176.600 -0.201 0.000 1.081 97 K CA -0.048 56.211 56.287 -0.047 0.000 1.053 97 K CB 1.227 33.823 32.500 0.161 0.000 0.908 97 K HN 0.331 nan 8.250 nan 0.000 0.556 98 V N -2.251 117.460 119.914 -0.338 0.000 3.046 98 V HA 0.480 4.600 4.120 -0.000 0.000 0.316 98 V C -0.392 175.490 176.094 -0.352 0.000 1.104 98 V CA -1.325 60.696 62.300 -0.465 0.000 1.006 98 V CB 0.741 32.219 31.823 -0.575 0.000 1.058 98 V HN -0.007 nan 8.190 nan 0.000 0.440 99 Y N 0.857 120.997 120.300 -0.267 0.000 2.597 99 Y HA 0.339 4.889 4.550 0.001 0.000 0.336 99 Y C 0.919 176.803 175.900 -0.028 0.000 1.216 99 Y CA 0.650 58.677 58.100 -0.123 0.000 1.463 99 Y CB 0.370 38.758 38.460 -0.119 0.000 1.303 99 Y HN 0.688 nan 8.280 nan 0.000 0.576 100 E N 3.022 123.321 120.200 0.166 0.000 2.212 100 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 100 E C -1.257 175.360 176.600 0.028 0.000 0.902 100 E CA -0.848 55.575 56.400 0.038 0.000 0.779 100 E CB 1.837 31.502 29.700 -0.058 0.000 1.172 100 E HN 0.433 nan 8.360 nan 0.000 0.409 101 L N 3.498 124.677 121.223 -0.074 0.000 2.295 101 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 101 L C -0.183 176.510 176.870 -0.295 0.000 1.035 101 L CA -0.550 54.283 54.840 -0.012 0.000 0.806 101 L CB 0.579 42.750 42.059 0.187 0.000 1.214 101 L HN 0.432 nan 8.230 nan 0.000 0.426 102 H N 0.712 119.797 119.070 0.025 0.000 2.928 102 H HA 0.377 4.932 4.556 -0.000 0.000 0.371 102 H C -1.097 174.132 175.328 -0.166 0.000 1.186 102 H CA -0.839 55.187 56.048 -0.035 0.000 1.134 102 H CB 2.012 31.816 29.762 0.070 0.000 1.824 102 H HN 0.504 nan 8.280 nan 0.000 0.554 103 H N 0.584 119.701 119.070 0.078 0.000 2.604 103 H HA 0.013 4.569 4.556 -0.000 0.000 0.306 103 H C 0.703 176.065 175.328 0.057 0.000 1.075 103 H CA -0.134 55.910 56.048 -0.006 0.000 1.357 103 H CB 1.152 30.833 29.762 -0.135 0.000 1.426 103 H HN 0.657 nan 8.280 nan 0.000 0.470 104 D N 2.357 122.827 120.400 0.116 0.000 2.087 104 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 104 D C 0.445 176.791 176.300 0.076 0.000 0.993 104 D CA 1.208 55.263 54.000 0.092 0.000 0.828 104 D CB 0.283 41.120 40.800 0.063 0.000 0.968 104 D HN 0.397 nan 8.370 nan 0.000 0.448 105 K N 0.343 120.783 120.400 0.066 0.000 2.262 105 K HA 0.254 4.574 4.320 -0.000 0.000 0.282 105 K C -2.585 174.039 176.600 0.039 0.000 1.066 105 K CA -1.919 54.390 56.287 0.036 0.000 0.901 105 K CB 1.314 33.826 32.500 0.020 0.000 1.089 105 K HN -0.071 nan 8.250 nan 0.000 0.476 106 P HA -0.049 nan 4.420 nan 0.000 0.266 106 P C 0.573 177.825 177.300 -0.080 0.000 1.193 106 P CA 0.189 63.288 63.100 -0.003 0.000 0.770 106 P CB 0.519 32.224 31.700 0.007 0.000 0.836 107 I N 1.436 121.893 120.570 -0.189 0.000 2.286 107 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 107 I C 2.062 178.096 176.117 -0.138 0.000 1.115 107 I CA 2.044 63.197 61.300 -0.246 0.000 1.392 107 I CB -0.620 37.143 38.000 -0.394 0.000 1.065 107 I HN 0.393 nan 8.210 nan 0.000 0.418 108 S N -0.112 115.527 115.700 -0.101 0.000 2.547 108 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 108 S C 1.516 176.089 174.600 -0.045 0.000 0.980 108 S CA 0.695 58.858 58.200 -0.062 0.000 0.941 108 S CB -0.272 62.903 63.200 -0.042 0.000 0.763 108 S HN 0.564 nan 8.310 nan 0.000 0.532 109 Q N 0.141 119.914 119.800 -0.045 0.000 2.155 109 Q HA 0.416 4.755 4.340 -0.000 0.000 0.220 109 Q C 0.819 176.800 176.000 -0.032 0.000 0.819 109 Q CA 0.138 55.922 55.803 -0.031 0.000 1.032 109 Q CB 0.904 29.629 28.738 -0.022 0.000 1.151 109 Q HN 0.680 nan 8.270 nan 0.000 0.487 110 G N 0.105 108.878 108.800 -0.045 0.000 2.144 110 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 110 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 110 G C 0.315 175.189 174.900 -0.044 0.000 0.988 110 G CA -0.410 44.666 45.100 -0.040 0.000 0.659 110 G HN 0.479 nan 8.290 nan 0.000 0.522 111 G N -0.163 108.601 108.800 -0.060 0.000 2.467 111 G HA2 0.505 4.465 3.960 -0.000 0.000 0.257 111 G HA3 0.505 4.465 3.960 -0.000 0.000 0.257 111 G C 0.045 174.893 174.900 -0.087 0.000 1.227 111 G CA -0.326 44.744 45.100 -0.051 0.000 0.835 111 G HN 0.265 nan 8.290 nan 0.000 0.556 112 E N 1.288 121.462 120.200 -0.043 0.000 2.313 112 E HA 0.078 4.428 4.350 -0.000 0.000 0.276 112 E C 1.299 177.839 176.600 -0.100 0.000 1.031 112 E CA -0.476 55.893 56.400 -0.051 0.000 0.857 112 E CB 1.891 31.595 29.700 0.005 0.000 1.040 112 E HN 0.150 nan 8.360 nan 0.000 0.408 113 V N 2.665 122.441 119.914 -0.231 0.000 2.358 113 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 113 V C 1.004 176.885 176.094 -0.354 0.000 1.047 113 V CA 1.659 63.685 62.300 -0.456 0.000 1.035 113 V CB -0.492 30.909 31.823 -0.704 0.000 0.658 113 V HN 0.642 nan 8.190 nan 0.000 0.452 114 Y N -1.011 119.269 120.300 -0.033 0.000 2.636 114 Y HA 0.344 4.893 4.550 -0.001 0.000 0.260 114 Y C 0.548 176.342 175.900 -0.178 0.000 1.177 114 Y CA -0.915 57.061 58.100 -0.207 0.000 1.209 114 Y CB 0.272 38.660 38.460 -0.121 0.000 1.166 114 Y HN 0.184 nan 8.280 nan 0.000 0.531 115 D N 0.795 121.207 120.400 0.019 0.000 2.352 115 D HA 0.083 4.723 4.640 -0.000 0.000 0.245 115 D C 0.959 177.262 176.300 0.004 0.000 1.224 115 D CA 0.153 54.170 54.000 0.029 0.000 0.879 115 D CB 0.758 41.580 40.800 0.037 0.000 1.057 115 D HN 0.268 nan 8.370 nan 0.000 0.491 116 M N 1.816 121.430 119.600 0.023 0.000 2.358 116 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 116 M C 0.710 177.042 176.300 0.053 0.000 1.064 116 M CA 0.855 56.190 55.300 0.059 0.000 1.093 116 M CB 0.143 32.815 32.600 0.120 0.000 1.401 116 M HN 0.329 nan 8.290 nan 0.000 0.440 117 D N -0.091 120.335 120.400 0.042 0.000 2.363 117 D HA -0.066 4.574 4.640 -0.000 0.000 0.220 117 D C 1.074 177.396 176.300 0.037 0.000 0.994 117 D CA 0.867 54.891 54.000 0.040 0.000 0.890 117 D CB -0.284 40.536 40.800 0.034 0.000 0.906 117 D HN 0.320 nan 8.370 nan 0.000 0.530 118 N N -0.048 118.670 118.700 0.031 0.000 2.203 118 N HA 0.119 4.859 4.740 -0.000 0.000 0.207 118 N C -0.459 175.046 175.510 -0.010 0.000 1.130 118 N CA 0.008 53.077 53.050 0.032 0.000 0.861 118 N CB 0.490 39.010 38.487 0.056 0.000 1.005 118 N HN 0.013 nan 8.380 nan 0.000 0.507 119 I N 0.790 121.347 120.570 -0.022 0.000 2.493 119 I HA 0.443 4.613 4.170 -0.000 0.000 0.298 119 I C -0.125 176.018 176.117 0.043 0.000 0.998 119 I CA -0.916 60.345 61.300 -0.065 0.000 1.137 119 I CB 1.523 39.511 38.000 -0.020 0.000 1.310 119 I HN -0.167 nan 8.210 nan 0.000 0.445 120 R N 4.287 124.826 120.500 0.066 0.000 2.795 120 R HA 0.648 4.988 4.340 -0.000 0.000 0.275 120 R C -1.350 175.036 176.300 0.143 0.000 0.981 120 R CA -0.968 55.205 56.100 0.121 0.000 0.917 120 R CB 2.391 32.772 30.300 0.133 0.000 1.202 120 R HN 0.285 nan 8.270 nan 0.000 0.469 121 V N 1.815 121.812 119.914 0.138 0.000 2.394 121 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 121 V C 0.414 176.598 176.094 0.150 0.000 1.031 121 V CA -0.448 61.929 62.300 0.129 0.000 0.881 121 V CB 1.440 33.264 31.823 0.002 0.000 0.982 121 V HN 0.987 nan 8.190 nan 0.000 0.451 122 T N 0.224 114.915 114.554 0.228 0.000 2.896 122 T HA 0.654 5.004 4.350 -0.000 0.000 0.297 122 T C -0.124 174.702 174.700 0.211 0.000 1.108 122 T CA -0.491 61.744 62.100 0.225 0.000 1.004 122 T CB 1.884 70.913 68.868 0.268 0.000 1.159 122 T HN 0.742 nan 8.240 nan 0.000 0.499 123 T N -0.778 113.853 114.554 0.128 0.000 2.849 123 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 123 T C -1.891 172.821 174.700 0.020 0.000 1.004 123 T CA -1.641 60.441 62.100 -0.031 0.000 1.021 123 T CB 0.550 69.367 68.868 -0.085 0.000 1.013 123 T HN 0.306 nan 8.240 nan 0.000 0.527 124 P HA -0.073 nan 4.420 nan 0.000 0.215 124 P C 1.585 178.911 177.300 0.044 0.000 1.153 124 P CA 1.084 64.194 63.100 0.017 0.000 0.853 124 P CB 0.077 31.758 31.700 -0.033 0.000 0.788 125 K N -0.346 120.060 120.400 0.010 0.000 2.026 125 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 125 K C 2.316 178.936 176.600 0.034 0.000 1.048 125 K CA 1.370 57.666 56.287 0.015 0.000 0.929 125 K CB -0.185 32.314 32.500 -0.001 0.000 0.713 125 K HN -0.220 nan 8.250 nan 0.000 0.439 126 R N 0.531 121.061 120.500 0.050 0.000 2.081 126 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 126 R C 2.354 178.701 176.300 0.078 0.000 1.131 126 R CA 1.906 58.043 56.100 0.062 0.000 0.960 126 R CB -0.918 29.429 30.300 0.077 0.000 0.856 126 R HN 0.443 nan 8.270 nan 0.000 0.436 127 H N -0.120 118.955 119.070 0.008 0.000 2.387 127 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 127 H C 1.901 177.197 175.328 -0.053 0.000 1.099 127 H CA 2.139 58.154 56.048 -0.055 0.000 1.315 127 H CB 0.040 29.706 29.762 -0.160 0.000 1.380 127 H HN 0.238 nan 8.280 nan 0.000 0.513 128 I N 0.709 121.269 120.570 -0.017 0.000 2.202 128 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 128 I C 2.090 178.191 176.117 -0.028 0.000 1.091 128 I CA 1.345 62.618 61.300 -0.045 0.000 1.368 128 I CB -0.248 37.757 38.000 0.007 0.000 1.058 128 I HN 0.131 nan 8.210 nan 0.000 0.410 129 D N 0.814 121.210 120.400 -0.006 0.000 2.218 129 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 129 D C 2.201 178.496 176.300 -0.010 0.000 0.976 129 D CA 1.163 55.160 54.000 -0.004 0.000 0.853 129 D CB -0.091 40.711 40.800 0.004 0.000 0.939 129 D HN 0.357 nan 8.370 nan 0.000 0.481 130 I N -0.163 120.404 120.570 -0.005 0.000 2.286 130 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 130 I C 0.826 176.890 176.117 -0.087 0.000 1.104 130 I CA 0.799 62.083 61.300 -0.027 0.000 1.397 130 I CB -0.070 37.933 38.000 0.004 0.000 1.072 130 I HN 0.010 nan 8.210 nan 0.000 0.417 131 H N 0.000 118.942 119.070 -0.213 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 55.939 56.048 -0.182 0.000 1.023 131 H CB 0.000 29.607 29.762 -0.258 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496