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 3gtj_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.047 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 T N 3.686 118.158 114.554 -0.137 0.000 1.654 3 T HA -0.113 4.237 4.350 0.000 0.000 0.631 3 T C -0.416 174.131 174.700 -0.255 0.000 0.940 3 T CA 0.841 62.780 62.100 -0.267 0.000 3.353 3 T CB -1.439 67.318 68.868 -0.185 0.000 1.933 3 T HN 0.517 nan 8.240 nan 0.000 0.395 4 F N 0.475 120.265 119.950 -0.268 0.000 2.411 4 F HA 0.922 5.449 4.527 0.000 0.000 0.324 4 F C 0.330 175.799 175.800 -0.551 0.000 1.086 4 F CA -1.808 55.928 58.000 -0.440 0.000 1.028 4 F CB 0.860 39.599 39.000 -0.435 0.000 1.284 4 F HN 0.401 nan 8.300 nan 0.000 0.501 5 R N 0.129 120.363 120.500 -0.444 0.000 2.912 5 R HA 0.694 5.034 4.340 0.000 0.000 0.262 5 R C -1.990 173.993 176.300 -0.528 0.000 1.057 5 R CA -0.780 55.042 56.100 -0.463 0.000 0.981 5 R CB 1.373 31.496 30.300 -0.296 0.000 1.201 5 R HN 0.651 nan 8.270 nan 0.000 0.484 6 F N -0.041 119.892 119.950 -0.028 0.000 2.556 6 F HA 0.490 5.017 4.527 0.000 0.000 0.327 6 F C 0.213 176.020 175.800 0.012 0.000 1.059 6 F CA -0.814 57.183 58.000 -0.005 0.000 0.953 6 F CB 1.405 40.398 39.000 -0.012 0.000 1.227 6 F HN 0.387 nan 8.300 nan 0.000 0.478 7 C N 2.891 122.326 119.300 0.225 0.000 2.604 7 C HA 0.547 5.007 4.460 0.000 0.000 0.396 7 C C 0.878 175.818 174.990 -0.084 0.000 1.282 7 C CA -0.765 58.294 59.018 0.069 0.000 2.292 7 C CB -0.056 27.786 27.740 0.171 0.000 2.633 7 C HN 0.980 nan 8.230 nan 0.000 0.620 8 R N 3.263 123.566 120.500 -0.329 0.000 2.650 8 R HA 0.416 4.756 4.340 0.000 0.000 0.232 8 R C 0.792 176.994 176.300 -0.164 0.000 1.247 8 R CA 0.051 56.014 56.100 -0.229 0.000 1.061 8 R CB -0.022 30.112 30.300 -0.278 0.000 1.279 8 R HN 0.769 nan 8.270 nan 0.000 0.549 9 D N -0.784 119.546 120.400 -0.117 0.000 4.590 9 D HA -0.392 4.248 4.640 0.000 0.000 0.236 9 D C 1.672 177.950 176.300 -0.036 0.000 0.534 9 D CA 2.213 56.174 54.000 -0.065 0.000 1.368 9 D CB -1.644 39.124 40.800 -0.052 0.000 0.860 9 D HN 0.791 nan 8.370 nan 0.000 0.382 10 C N 1.433 120.724 119.300 -0.015 0.000 2.436 10 C HA 0.063 4.523 4.460 0.000 0.000 0.277 10 C C 1.271 176.261 174.990 0.000 0.000 1.241 10 C CA 1.469 60.492 59.018 0.009 0.000 1.721 10 C CB -1.298 26.468 27.740 0.043 0.000 2.043 10 C HN 0.886 nan 8.230 nan 0.000 0.472 11 N N 1.410 120.114 118.700 0.006 0.000 2.929 11 N HA -0.154 4.586 4.740 0.000 0.000 0.249 11 N C -0.780 174.749 175.510 0.031 0.000 1.095 11 N CA 0.485 53.531 53.050 -0.006 0.000 0.670 11 N CB -1.642 36.804 38.487 -0.069 0.000 0.968 11 N HN 0.862 nan 8.380 nan 0.000 0.564 12 N N 0.117 118.897 118.700 0.132 0.000 3.184 12 N HA 0.466 5.206 4.740 0.000 0.000 0.353 12 N C -0.418 175.302 175.510 0.350 0.000 1.441 12 N CA -0.744 52.423 53.050 0.195 0.000 0.723 12 N CB 0.964 39.544 38.487 0.154 0.000 1.547 12 N HN 0.118 nan 8.380 nan 0.000 0.624 13 M N 1.476 121.183 119.600 0.178 0.000 2.291 13 M HA 0.374 4.854 4.480 0.000 0.000 0.324 13 M C -1.124 174.957 176.300 -0.365 0.000 1.148 13 M CA -0.267 54.965 55.300 -0.113 0.000 1.104 13 M CB 0.796 33.211 32.600 -0.309 0.000 1.483 13 M HN 0.292 nan 8.290 nan 0.000 0.467 14 L N 3.259 124.192 121.223 -0.483 0.000 2.322 14 L HA 0.403 4.743 4.340 0.000 0.000 0.281 14 L C -1.664 174.980 176.870 -0.376 0.000 1.014 14 L CA -0.771 53.880 54.840 -0.315 0.000 0.815 14 L CB 1.139 43.130 42.059 -0.113 0.000 1.247 14 L HN 0.596 nan 8.230 nan 0.000 0.421 15 Y N 2.700 123.084 120.300 0.140 0.000 2.356 15 Y HA 0.411 4.961 4.550 0.000 0.000 0.334 15 Y C -2.053 173.941 175.900 0.156 0.000 0.958 15 Y CA -2.776 55.401 58.100 0.128 0.000 1.196 15 Y CB 0.717 39.209 38.460 0.053 0.000 1.137 15 Y HN 0.423 nan 8.280 nan 0.000 0.485 16 P HA 0.035 nan 4.420 nan 0.000 0.270 16 P C -0.446 176.841 177.300 -0.022 0.000 1.216 16 P CA -0.025 63.085 63.100 0.016 0.000 0.788 16 P CB 0.610 32.319 31.700 0.014 0.000 0.883 17 R N 0.432 120.856 120.500 -0.126 0.000 2.664 17 R HA 0.229 4.569 4.340 0.000 0.000 0.260 17 R C -1.425 174.804 176.300 -0.117 0.000 1.062 17 R CA -0.616 55.433 56.100 -0.085 0.000 0.902 17 R CB 1.313 31.579 30.300 -0.057 0.000 1.258 17 R HN 0.486 nan 8.270 nan 0.000 0.465 18 E N 2.078 122.230 120.200 -0.079 0.000 2.249 18 E HA 0.100 4.450 4.350 0.000 0.000 0.280 18 E C -1.216 175.346 176.600 -0.063 0.000 1.016 18 E CA -0.514 55.842 56.400 -0.074 0.000 0.830 18 E CB 1.298 30.966 29.700 -0.054 0.000 1.081 18 E HN 0.515 nan 8.360 nan 0.000 0.395 19 D N 3.583 123.945 120.400 -0.063 0.000 2.352 19 D HA 0.020 4.660 4.640 0.000 0.000 0.245 19 D C 0.813 177.091 176.300 -0.037 0.000 1.224 19 D CA -0.235 53.736 54.000 -0.049 0.000 0.879 19 D CB 0.649 41.419 40.800 -0.050 0.000 1.057 19 D HN 0.276 nan 8.370 nan 0.000 0.491 20 K N 2.782 123.163 120.400 -0.031 0.000 2.074 20 K HA -0.194 4.126 4.320 0.000 0.000 0.209 20 K C 1.342 177.929 176.600 -0.021 0.000 1.048 20 K CA 1.300 57.572 56.287 -0.025 0.000 0.926 20 K CB 0.020 32.507 32.500 -0.021 0.000 0.713 20 K HN 0.615 nan 8.250 nan 0.000 0.444 21 E N 0.472 120.660 120.200 -0.021 0.000 2.011 21 E HA -0.102 4.248 4.350 0.000 0.000 0.191 21 E C 1.642 178.232 176.600 -0.017 0.000 0.979 21 E CA 0.707 57.097 56.400 -0.017 0.000 0.822 21 E CB -0.107 29.584 29.700 -0.015 0.000 0.782 21 E HN 0.139 nan 8.360 nan 0.000 0.459 22 N N 0.853 119.541 118.700 -0.019 0.000 2.398 22 N HA -0.050 4.690 4.740 0.000 0.000 0.188 22 N C -0.922 174.576 175.510 -0.020 0.000 1.122 22 N CA 0.087 53.126 53.050 -0.018 0.000 0.866 22 N CB -0.030 38.447 38.487 -0.017 0.000 0.970 22 N HN 0.073 nan 8.380 nan 0.000 0.462 23 N N 0.954 119.639 118.700 -0.025 0.000 2.525 23 N HA -0.217 4.523 4.740 0.000 0.000 0.283 23 N C -0.940 174.550 175.510 -0.033 0.000 1.259 23 N CA 0.791 53.824 53.050 -0.028 0.000 0.689 23 N CB -0.794 37.680 38.487 -0.021 0.000 0.899 23 N HN 0.652 nan 8.380 nan 0.000 0.541 24 R N -1.479 118.994 120.500 -0.046 0.000 2.781 24 R HA 0.703 5.043 4.340 0.000 0.000 0.268 24 R C -1.415 174.831 176.300 -0.091 0.000 1.047 24 R CA -1.173 54.893 56.100 -0.057 0.000 0.925 24 R CB 0.922 31.194 30.300 -0.046 0.000 1.246 24 R HN 0.038 nan 8.270 nan 0.000 0.456 25 L N 1.568 122.718 121.223 -0.121 0.000 2.296 25 L HA 0.554 4.894 4.340 0.000 0.000 0.286 25 L C -1.466 175.224 176.870 -0.299 0.000 1.023 25 L CA -0.664 54.044 54.840 -0.220 0.000 0.812 25 L CB 1.351 43.261 42.059 -0.248 0.000 1.223 25 L HN 0.610 nan 8.230 nan 0.000 0.421 26 L N 5.309 126.321 121.223 -0.352 0.000 2.385 26 L HA 0.558 4.898 4.340 0.000 0.000 0.273 26 L C -0.850 175.790 176.870 -0.382 0.000 0.990 26 L CA -0.460 54.202 54.840 -0.296 0.000 0.821 26 L CB 1.683 43.650 42.059 -0.153 0.000 1.279 26 L HN 0.418 nan 8.230 nan 0.000 0.412 27 F N 1.080 121.008 119.950 -0.037 0.000 2.450 27 F HA 0.703 5.230 4.527 0.000 0.000 0.328 27 F C 0.059 175.839 175.800 -0.034 0.000 1.068 27 F CA -0.410 57.578 58.000 -0.019 0.000 1.007 27 F CB 1.851 40.842 39.000 -0.014 0.000 1.251 27 F HN 0.576 nan 8.300 nan 0.000 0.492 28 E N -0.943 119.402 120.200 0.242 0.000 2.393 28 E HA 0.375 4.725 4.350 0.000 0.000 0.282 28 E C -1.718 175.021 176.600 0.233 0.000 1.096 28 E CA -1.235 55.267 56.400 0.170 0.000 0.866 28 E CB 0.408 30.161 29.700 0.089 0.000 1.232 28 E HN 0.744 nan 8.360 nan 0.000 0.431 29 C N 2.007 121.451 119.300 0.240 0.000 2.365 29 C HA 0.697 5.157 4.460 0.000 0.000 0.351 29 C C 1.074 176.203 174.990 0.231 0.000 1.240 29 C CA -0.513 58.661 59.018 0.259 0.000 2.062 29 C CB 0.548 28.421 27.740 0.222 0.000 2.387 29 C HN 0.900 nan 8.230 nan 0.000 0.537 30 R N 2.673 123.328 120.500 0.259 0.000 2.404 30 R HA 0.155 4.495 4.340 0.000 0.000 0.236 30 R C 0.431 176.795 176.300 0.108 0.000 1.044 30 R CA 0.576 56.759 56.100 0.137 0.000 1.133 30 R CB -0.828 29.500 30.300 0.047 0.000 1.142 30 R HN 0.873 nan 8.270 nan 0.000 0.512 31 T N -0.679 113.950 114.554 0.125 0.000 3.391 31 T HA -0.032 4.318 4.350 0.000 0.000 0.233 31 T C 2.217 176.967 174.700 0.083 0.000 0.960 31 T CA 0.489 62.645 62.100 0.094 0.000 1.342 31 T CB -0.494 68.432 68.868 0.097 0.000 1.124 31 T HN 0.528 nan 8.240 nan 0.000 0.396 32 C N 1.114 120.473 119.300 0.098 0.000 2.961 32 C HA 0.519 4.979 4.460 0.000 0.000 0.287 32 C C 2.051 177.099 174.990 0.097 0.000 1.310 32 C CA 0.802 59.874 59.018 0.091 0.000 1.709 32 C CB -0.459 27.338 27.740 0.096 0.000 2.163 32 C HN 0.520 nan 8.230 nan 0.000 0.517 33 S N -2.750 113.028 115.700 0.129 0.000 2.709 33 S HA 0.048 4.518 4.470 0.000 0.000 0.121 33 S C -0.160 174.520 174.600 0.134 0.000 0.686 33 S CA -0.055 58.211 58.200 0.110 0.000 1.635 33 S CB -1.234 62.014 63.200 0.080 0.000 0.964 33 S HN 0.682 nan 8.310 nan 0.000 0.538 34 Y N 4.157 124.493 120.300 0.059 0.000 3.073 34 Y HA 0.232 4.782 4.550 0.000 0.000 0.343 34 Y C -0.538 175.406 175.900 0.074 0.000 1.274 34 Y CA 0.763 58.901 58.100 0.062 0.000 1.554 34 Y CB 0.373 38.872 38.460 0.064 0.000 1.250 34 Y HN 0.037 nan 8.280 nan 0.000 0.622 35 V N 7.022 126.471 119.914 -0.775 0.000 2.567 35 V HA 0.263 4.383 4.120 0.000 0.000 0.298 35 V C -0.774 174.884 176.094 -0.727 0.000 1.047 35 V CA -0.898 61.060 62.300 -0.571 0.000 0.880 35 V CB 1.531 33.221 31.823 -0.222 0.000 1.009 35 V HN 0.774 nan 8.190 nan 0.000 0.429 36 E N 3.426 123.316 120.200 -0.517 0.000 2.222 36 E HA 0.655 5.005 4.350 0.000 0.000 0.267 36 E C -0.393 176.211 176.600 0.006 0.000 0.963 36 E CA -0.913 55.378 56.400 -0.182 0.000 0.837 36 E CB 2.127 31.866 29.700 0.065 0.000 1.183 36 E HN 0.783 nan 8.360 nan 0.000 0.403 37 E N 1.315 121.534 120.200 0.031 0.000 2.371 37 E HA 0.442 4.792 4.350 0.000 0.000 0.257 37 E C -0.570 176.104 176.600 0.123 0.000 1.134 37 E CA -0.918 55.501 56.400 0.032 0.000 0.919 37 E CB 0.893 30.604 29.700 0.018 0.000 1.025 37 E HN 0.590 nan 8.360 nan 0.000 0.438 38 A N 1.440 124.304 122.820 0.072 0.000 2.304 38 A HA 0.505 4.825 4.320 0.000 0.000 0.271 38 A C 0.793 178.461 177.584 0.140 0.000 1.091 38 A CA 0.026 52.173 52.037 0.184 0.000 0.812 38 A CB 0.897 19.918 19.000 0.034 0.000 1.056 38 A HN 0.795 nan 8.150 nan 0.000 0.489 39 G N -0.182 108.718 108.800 0.166 0.000 2.688 39 G HA2 0.325 4.285 3.960 0.000 0.000 0.214 39 G HA3 0.325 4.285 3.960 0.000 0.000 0.214 39 G C 0.681 175.628 174.900 0.078 0.000 1.211 39 G CA 0.905 46.063 45.100 0.097 0.000 0.853 39 G HN 1.324 nan 8.290 nan 0.000 0.591 40 S N 0.582 116.337 115.700 0.091 0.000 2.549 40 S HA 0.553 5.023 4.470 0.000 0.000 0.297 40 S C -1.944 172.710 174.600 0.089 0.000 1.115 40 S CA -1.144 57.100 58.200 0.073 0.000 1.059 40 S CB 2.182 65.417 63.200 0.058 0.000 1.046 40 S HN 0.007 nan 8.310 nan 0.000 0.506 41 P HA 0.057 nan 4.420 nan 0.000 0.228 41 P C 0.124 177.472 177.300 0.081 0.000 1.151 41 P CA 0.156 63.290 63.100 0.057 0.000 0.770 41 P CB -0.067 31.657 31.700 0.039 0.000 0.786 42 L N 0.196 121.473 121.223 0.091 0.000 2.530 42 L HA 0.002 4.342 4.340 0.000 0.000 0.273 42 L C 1.035 177.991 176.870 0.143 0.000 1.141 42 L CA 0.573 55.474 54.840 0.102 0.000 0.905 42 L CB 0.177 42.282 42.059 0.077 0.000 1.202 42 L HN -0.225 nan 8.230 nan 0.000 0.473 43 V N 5.688 125.700 119.914 0.163 0.000 3.048 43 V HA 0.149 4.269 4.120 0.000 0.000 0.241 43 V C -0.130 176.102 176.094 0.230 0.000 1.129 43 V CA 0.139 62.565 62.300 0.210 0.000 1.128 43 V CB -0.225 31.711 31.823 0.189 0.000 0.849 43 V HN 0.739 nan 8.190 nan 0.000 0.475 44 Y N 0.607 120.953 120.300 0.076 0.000 2.534 44 Y HA 0.718 5.268 4.550 0.000 0.000 0.345 44 Y C -0.512 175.426 175.900 0.063 0.000 1.031 44 Y CA -1.176 56.961 58.100 0.062 0.000 1.022 44 Y CB 1.568 40.059 38.460 0.050 0.000 1.292 44 Y HN 0.039 nan 8.280 nan 0.000 0.459 45 R N 4.232 124.483 120.500 -0.415 0.000 2.535 45 R HA 0.206 4.547 4.340 0.000 0.000 0.274 45 R C -1.050 175.067 176.300 -0.306 0.000 1.090 45 R CA -0.415 55.581 56.100 -0.174 0.000 0.930 45 R CB 1.076 31.343 30.300 -0.055 0.000 1.223 45 R HN 0.959 nan 8.270 nan 0.000 0.441 46 H N 2.845 121.861 119.070 -0.089 0.000 2.355 46 H HA 0.240 4.796 4.556 0.000 0.000 0.312 46 H C -0.661 174.659 175.328 -0.013 0.000 1.051 46 H CA 1.465 57.499 56.048 -0.025 0.000 1.389 46 H CB 0.644 30.504 29.762 0.164 0.000 1.455 46 H HN 0.736 nan 8.280 nan 0.000 0.575 47 E N -0.055 120.278 120.200 0.221 0.000 6.936 47 E HA -0.198 4.152 4.350 0.000 0.000 0.409 47 E C 0.302 176.994 176.600 0.153 0.000 0.654 47 E CA 0.630 57.110 56.400 0.133 0.000 0.939 47 E CB -0.340 29.407 29.700 0.078 0.000 0.900 47 E HN 0.401 nan 8.360 nan 0.000 0.312 48 L N 2.742 123.998 121.223 0.056 0.000 2.467 48 L HA 0.304 4.644 4.340 0.000 0.000 0.213 48 L C 1.036 177.926 176.870 0.032 0.000 1.053 48 L CA 0.307 55.163 54.840 0.026 0.000 0.847 48 L CB 0.369 42.399 42.059 -0.049 0.000 1.075 48 L HN 0.423 nan 8.230 nan 0.000 0.479 49 I N 0.546 121.133 120.570 0.028 0.000 2.330 49 I HA 0.205 4.375 4.170 0.000 0.000 0.286 49 I C -0.645 175.491 176.117 0.032 0.000 1.025 49 I CA 0.047 61.364 61.300 0.028 0.000 1.197 49 I CB 1.432 39.445 38.000 0.022 0.000 1.358 49 I HN -0.056 nan 8.210 nan 0.000 0.467 50 T N 4.683 119.256 114.554 0.033 0.000 2.791 50 T HA 0.202 4.552 4.350 0.000 0.000 0.288 50 T C 0.844 175.559 174.700 0.025 0.000 0.999 50 T CA -0.473 61.644 62.100 0.029 0.000 0.952 50 T CB 1.075 69.960 68.868 0.027 0.000 0.938 50 T HN 0.399 nan 8.240 nan 0.000 0.444 51 N N 1.562 120.276 118.700 0.023 0.000 2.512 51 N HA 0.109 4.849 4.740 0.000 0.000 0.183 51 N C 0.121 175.632 175.510 0.000 0.000 1.073 51 N CA 0.277 53.341 53.050 0.022 0.000 0.911 51 N CB -0.005 38.498 38.487 0.027 0.000 0.964 51 N HN 0.500 nan 8.380 nan 0.000 0.447 52 I N -1.458 119.108 120.570 -0.007 0.000 2.577 52 I HA 0.484 4.654 4.170 0.000 0.000 0.305 52 I C 1.316 177.419 176.117 -0.024 0.000 0.986 52 I CA 0.102 61.386 61.300 -0.026 0.000 1.189 52 I CB 1.435 39.419 38.000 -0.026 0.000 1.355 52 I HN 0.236 nan 8.210 nan 0.000 0.476 53 G N 3.910 112.687 108.800 -0.039 0.000 2.259 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 53 G C 1.004 175.881 174.900 -0.039 0.000 1.001 53 G CA 0.359 45.440 45.100 -0.031 0.000 0.627 53 G HN 0.576 nan 8.290 nan 0.000 0.501 54 E N 0.115 120.280 120.200 -0.060 0.000 2.118 54 E HA -0.035 4.315 4.350 0.000 0.000 0.195 54 E C 0.508 177.008 176.600 -0.166 0.000 0.992 54 E CA 1.447 57.795 56.400 -0.088 0.000 0.804 54 E CB -0.079 29.541 29.700 -0.132 0.000 0.741 54 E HN 0.420 nan 8.360 nan 0.000 0.458 55 T N 0.775 115.207 114.554 -0.204 0.000 3.241 55 T HA 0.522 4.872 4.350 0.000 0.000 0.387 55 T C -0.690 173.965 174.700 -0.074 0.000 1.451 55 T CA -0.401 61.600 62.100 -0.164 0.000 1.363 55 T CB 1.123 69.782 68.868 -0.348 0.000 1.074 55 T HN 0.136 nan 8.240 nan 0.000 0.598 56 A N 0.686 123.473 122.820 -0.055 0.000 2.282 56 A HA 0.906 5.226 4.320 0.000 0.000 0.324 56 A C 1.382 178.905 177.584 -0.101 0.000 1.119 56 A CA -0.102 51.893 52.037 -0.069 0.000 0.880 56 A CB 0.161 19.122 19.000 -0.064 0.000 1.294 56 A HN 1.245 nan 8.150 nan 0.000 0.493 57 G N -1.514 107.231 108.800 -0.092 0.000 2.186 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.266 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.266 57 G C 0.285 175.117 174.900 -0.113 0.000 0.982 57 G CA 0.447 45.481 45.100 -0.110 0.000 0.670 57 G HN 1.391 nan 8.290 nan 0.000 0.533 58 V N 0.856 120.723 119.914 -0.078 0.000 2.479 58 V HA 0.418 4.538 4.120 0.000 0.000 0.281 58 V C 1.176 177.256 176.094 -0.023 0.000 1.031 58 V CA 0.215 62.492 62.300 -0.037 0.000 1.038 58 V CB 1.042 32.880 31.823 0.025 0.000 0.981 58 V HN 0.367 nan 8.190 nan 0.000 0.478 59 V N 3.860 123.763 119.914 -0.020 0.000 3.707 59 V HA 0.394 4.514 4.120 0.000 0.000 0.293 59 V C 0.612 176.711 176.094 0.009 0.000 1.307 59 V CA -0.718 61.575 62.300 -0.011 0.000 0.971 59 V CB 1.353 33.163 31.823 -0.022 0.000 1.263 59 V HN 0.649 nan 8.190 nan 0.000 0.473 60 Q N -0.749 119.056 119.800 0.008 0.000 2.247 60 Q HA 0.200 4.540 4.340 0.000 0.000 0.211 60 Q C 0.082 176.090 176.000 0.014 0.000 0.861 60 Q CA 0.614 56.428 55.803 0.018 0.000 0.949 60 Q CB 0.189 28.938 28.738 0.018 0.000 1.115 60 Q HN 0.818 nan 8.270 nan 0.000 0.507 61 D N -0.623 119.778 120.400 0.003 0.000 2.462 61 D HA 0.176 4.816 4.640 0.000 0.000 0.221 61 D C 0.717 177.012 176.300 -0.008 0.000 1.173 61 D CA 0.002 54.001 54.000 -0.002 0.000 0.831 61 D CB 0.452 41.246 40.800 -0.010 0.000 1.001 61 D HN 0.281 nan 8.370 nan 0.000 0.499 62 I N 0.011 120.579 120.570 -0.004 0.000 2.584 62 I HA 0.041 4.211 4.170 0.000 0.000 0.255 62 I C 1.708 177.826 176.117 0.002 0.000 1.145 62 I CA 0.472 61.764 61.300 -0.013 0.000 1.462 62 I CB 0.329 38.320 38.000 -0.015 0.000 1.102 62 I HN 0.072 nan 8.210 nan 0.000 0.433 63 G N 0.152 108.966 108.800 0.023 0.000 3.337 63 G HA2 -0.048 3.912 3.960 0.000 0.000 0.226 63 G HA3 -0.048 3.912 3.960 0.000 0.000 0.226 63 G C 0.980 175.892 174.900 0.019 0.000 1.295 63 G CA 0.705 45.825 45.100 0.032 0.000 1.427 63 G HN 0.545 nan 8.290 nan 0.000 0.535 64 S N -1.718 113.984 115.700 0.003 0.000 2.918 64 S HA 0.076 4.546 4.470 0.000 0.000 0.264 64 S C 0.311 174.903 174.600 -0.014 0.000 1.078 64 S CA -0.078 58.120 58.200 -0.003 0.000 0.918 64 S CB 0.296 63.493 63.200 -0.004 0.000 0.882 64 S HN 0.118 nan 8.310 nan 0.000 0.466 65 D N 4.430 124.815 120.400 -0.025 0.000 2.520 65 D HA 0.244 4.884 4.640 0.000 0.000 0.243 65 D C -1.656 174.622 176.300 -0.037 0.000 1.160 65 D CA -1.121 52.856 54.000 -0.039 0.000 0.877 65 D CB 1.525 42.290 40.800 -0.059 0.000 1.150 65 D HN 0.178 nan 8.370 nan 0.000 0.494 66 P HA -0.029 nan 4.420 nan 0.000 0.224 66 P C 1.001 178.276 177.300 -0.042 0.000 1.157 66 P CA 0.749 63.830 63.100 -0.030 0.000 0.799 66 P CB 0.040 31.726 31.700 -0.022 0.000 0.809 67 T N -3.127 111.397 114.554 -0.050 0.000 3.163 67 T HA 0.057 4.407 4.350 0.000 0.000 0.260 67 T C 0.580 175.229 174.700 -0.086 0.000 1.156 67 T CA 0.399 62.463 62.100 -0.060 0.000 1.072 67 T CB -0.743 68.091 68.868 -0.058 0.000 0.937 67 T HN -0.015 nan 8.240 nan 0.000 0.528 68 L N 1.978 123.141 121.223 -0.100 0.000 2.317 68 L HA 0.498 4.838 4.340 0.000 0.000 0.281 68 L C -2.317 174.436 176.870 -0.195 0.000 1.024 68 L CA -2.728 52.020 54.840 -0.153 0.000 0.810 68 L CB 1.678 43.661 42.059 -0.127 0.000 1.240 68 L HN -0.032 nan 8.230 nan 0.000 0.427 69 P HA 0.245 nan 4.420 nan 0.000 0.272 69 P C -1.179 175.928 177.300 -0.322 0.000 1.223 69 P CA -0.364 62.506 63.100 -0.384 0.000 0.784 69 P CB 0.568 31.883 31.700 -0.641 0.000 0.923 70 R N 0.884 121.380 120.500 -0.007 0.000 2.451 70 R HA 0.489 4.830 4.340 0.000 0.000 0.307 70 R C 0.072 176.553 176.300 0.302 0.000 0.965 70 R CA -0.546 55.646 56.100 0.153 0.000 0.865 70 R CB 1.706 32.061 30.300 0.092 0.000 1.174 70 R HN 0.611 nan 8.270 nan 0.000 0.455 71 S N 0.323 116.284 115.700 0.435 0.000 2.767 71 S HA 0.226 4.697 4.470 0.000 0.000 0.300 71 S C 0.345 175.048 174.600 0.172 0.000 1.123 71 S CA -0.776 57.629 58.200 0.341 0.000 0.992 71 S CB 1.420 64.841 63.200 0.369 0.000 1.138 71 S HN 0.659 nan 8.310 nan 0.000 0.550 72 D N -0.110 120.338 120.400 0.080 0.000 2.587 72 D HA 0.172 4.812 4.640 0.000 0.000 0.233 72 D C 0.214 176.491 176.300 -0.039 0.000 1.213 72 D CA -0.510 53.506 54.000 0.027 0.000 0.827 72 D CB -0.082 40.730 40.800 0.020 0.000 1.006 72 D HN 0.191 nan 8.370 nan 0.000 0.490 73 R N 0.799 121.249 120.500 -0.084 0.000 2.747 73 R HA 0.382 4.722 4.340 0.000 0.000 0.278 73 R C 0.492 176.729 176.300 -0.105 0.000 1.153 73 R CA -0.158 55.845 56.100 -0.161 0.000 1.206 73 R CB 0.548 30.676 30.300 -0.286 0.000 1.161 73 R HN 0.374 nan 8.270 nan 0.000 0.589 74 E N 0.017 120.079 120.200 -0.231 0.000 2.314 74 E HA 0.230 4.580 4.350 0.000 0.000 0.272 74 E C -1.232 175.030 176.600 -0.563 0.000 0.884 74 E CA -0.724 55.502 56.400 -0.290 0.000 0.753 74 E CB 1.533 31.063 29.700 -0.283 0.000 1.213 74 E HN 0.566 nan 8.360 nan 0.000 0.432 75 C N 5.017 124.044 119.300 -0.455 0.000 2.499 75 C HA 0.271 4.731 4.460 0.000 0.000 0.386 75 C C -1.433 173.258 174.990 -0.498 0.000 1.293 75 C CA -1.300 57.413 59.018 -0.507 0.000 1.884 75 C CB -0.047 27.628 27.740 -0.110 0.000 2.509 75 C HN 0.661 nan 8.230 nan 0.000 0.566 76 P HA -0.064 nan 4.420 nan 0.000 0.236 76 P C 0.903 178.073 177.300 -0.216 0.000 1.172 76 P CA 1.278 64.172 63.100 -0.344 0.000 0.759 76 P CB 0.082 31.640 31.700 -0.237 0.000 0.843 77 K N -1.398 118.865 120.400 -0.229 0.000 2.273 77 K HA 0.042 4.362 4.320 0.000 0.000 0.206 77 K C 2.018 178.633 176.600 0.024 0.000 1.072 77 K CA 1.153 57.366 56.287 -0.124 0.000 0.953 77 K CB -0.450 31.904 32.500 -0.242 0.000 1.043 77 K HN 0.240 nan 8.250 nan 0.000 0.477 78 C N -1.086 118.223 119.300 0.015 0.000 2.684 78 C HA 0.270 4.730 4.460 0.000 0.000 0.283 78 C C 0.414 175.549 174.990 0.241 0.000 1.346 78 C CA 0.223 59.298 59.018 0.096 0.000 1.707 78 C CB -0.508 27.267 27.740 0.058 0.000 2.137 78 C HN 0.647 nan 8.230 nan 0.000 0.544 79 H N 0.399 119.439 119.070 -0.050 0.000 3.093 79 H HA -0.016 4.540 4.556 0.000 0.000 0.224 79 H C 0.074 175.389 175.328 -0.023 0.000 1.208 79 H CA 0.585 56.602 56.048 -0.050 0.000 1.097 79 H CB -1.748 27.986 29.762 -0.047 0.000 1.205 79 H HN 0.762 nan 8.280 nan 0.000 0.309 80 S N -0.016 115.716 115.700 0.053 0.000 2.475 80 S HA 0.387 4.857 4.470 0.000 0.000 0.281 80 S C 0.898 175.526 174.600 0.045 0.000 1.198 80 S CA -0.915 57.320 58.200 0.058 0.000 1.063 80 S CB 1.679 64.923 63.200 0.073 0.000 0.972 80 S HN 0.396 nan 8.310 nan 0.000 0.486 81 R N 1.817 122.343 120.500 0.043 0.000 2.849 81 R HA 0.130 4.470 4.340 0.000 0.000 0.238 81 R C -0.233 176.113 176.300 0.076 0.000 1.403 81 R CA 0.159 56.285 56.100 0.043 0.000 1.303 81 R CB -0.080 30.238 30.300 0.029 0.000 1.191 81 R HN 0.670 nan 8.270 nan 0.000 0.533 82 E N 1.777 122.035 120.200 0.097 0.000 2.195 82 E HA 0.289 4.639 4.350 0.000 0.000 0.271 82 E C -0.472 176.227 176.600 0.165 0.000 0.923 82 E CA -0.588 55.881 56.400 0.116 0.000 0.790 82 E CB 1.858 31.616 29.700 0.096 0.000 1.155 82 E HN 0.366 nan 8.360 nan 0.000 0.402 83 N N -0.727 118.085 118.700 0.187 0.000 4.104 83 N HA 0.205 4.945 4.740 0.000 0.000 0.214 83 N C -1.699 173.962 175.510 0.251 0.000 1.270 83 N CA -0.628 52.569 53.050 0.244 0.000 0.894 83 N CB 1.332 40.019 38.487 0.333 0.000 1.495 83 N HN 0.269 nan 8.380 nan 0.000 0.506 84 V N 0.599 120.655 119.914 0.237 0.000 3.046 84 V HA 0.935 5.055 4.120 0.000 0.000 0.316 84 V C -1.482 174.751 176.094 0.233 0.000 1.104 84 V CA -0.473 61.935 62.300 0.179 0.000 1.006 84 V CB 1.725 33.604 31.823 0.094 0.000 1.058 84 V HN 0.782 nan 8.190 nan 0.000 0.440 85 F N 2.926 122.912 119.950 0.059 0.000 2.745 85 F HA 0.971 5.498 4.527 0.000 0.000 0.316 85 F C -1.433 174.364 175.800 -0.004 0.000 1.155 85 F CA -1.623 56.220 58.000 -0.261 0.000 0.937 85 F CB 1.655 40.183 39.000 -0.788 0.000 1.361 85 F HN 0.686 nan 8.300 nan 0.000 0.472 86 F N -1.618 118.362 119.950 0.049 0.000 2.765 86 F HA 0.477 5.004 4.527 0.000 0.000 0.313 86 F C -1.219 174.618 175.800 0.062 0.000 1.136 86 F CA -1.261 56.758 58.000 0.031 0.000 0.952 86 F CB 0.882 39.864 39.000 -0.029 0.000 1.268 86 F HN 0.793 nan 8.300 nan 0.000 0.441 87 Q N 0.493 120.419 119.800 0.211 0.000 2.396 87 Q HA 0.332 4.672 4.340 0.000 0.000 0.221 87 Q C 0.102 176.301 176.000 0.331 0.000 1.025 87 Q CA -0.533 55.344 55.803 0.124 0.000 0.946 87 Q CB 1.130 29.914 28.738 0.077 0.000 1.224 87 Q HN 0.769 nan 8.270 nan 0.000 0.539 88 S N 1.125 117.011 115.700 0.310 0.000 2.887 88 S HA -0.100 4.370 4.470 0.000 0.000 0.337 88 S C 1.007 175.742 174.600 0.226 0.000 1.209 88 S CA -0.064 58.360 58.200 0.373 0.000 1.186 88 S CB 0.125 63.496 63.200 0.285 0.000 0.925 88 S HN 0.493 nan 8.310 nan 0.000 0.522 89 Q N 2.885 122.816 119.800 0.219 0.000 2.376 89 Q HA -0.174 4.166 4.340 0.000 0.000 0.211 89 Q C 0.925 176.958 176.000 0.055 0.000 0.986 89 Q CA 0.890 56.754 55.803 0.101 0.000 0.886 89 Q CB -0.091 28.670 28.738 0.038 0.000 0.927 89 Q HN 0.805 nan 8.270 nan 0.000 0.457 90 Q N 1.772 121.609 119.800 0.063 0.000 2.409 90 Q HA -0.003 4.337 4.340 0.000 0.000 0.240 90 Q C -0.516 175.511 176.000 0.044 0.000 1.226 90 Q CA -0.159 55.669 55.803 0.042 0.000 0.895 90 Q CB 0.293 29.056 28.738 0.043 0.000 1.491 90 Q HN -0.016 nan 8.270 nan 0.000 0.509 91 R N 3.732 124.251 120.500 0.031 0.000 3.641 91 R HA 0.097 4.437 4.340 0.000 0.000 0.189 91 R C -0.024 176.291 176.300 0.025 0.000 1.706 91 R CA 0.203 56.320 56.100 0.028 0.000 1.311 91 R CB -0.453 29.859 30.300 0.019 0.000 1.330 91 R HN 0.517 nan 8.270 nan 0.000 0.727 92 R N 0.356 120.873 120.500 0.030 0.000 2.700 92 R HA 0.208 4.548 4.340 0.000 0.000 0.253 92 R C 0.732 177.046 176.300 0.024 0.000 1.091 92 R CA -0.596 55.520 56.100 0.026 0.000 1.104 92 R CB 1.084 31.401 30.300 0.029 0.000 1.202 92 R HN 0.080 nan 8.270 nan 0.000 0.532 93 K N -0.076 120.336 120.400 0.021 0.000 2.137 93 K HA -0.052 4.268 4.320 0.000 0.000 0.202 93 K C 0.523 177.133 176.600 0.017 0.000 1.052 93 K CA 1.602 57.899 56.287 0.018 0.000 0.961 93 K CB 0.202 32.711 32.500 0.015 0.000 0.741 93 K HN 0.585 nan 8.250 nan 0.000 0.452 94 D N -0.197 120.214 120.400 0.019 0.000 2.358 94 D HA -0.012 4.628 4.640 0.000 0.000 0.224 94 D C -0.101 176.211 176.300 0.020 0.000 1.123 94 D CA -0.165 53.846 54.000 0.017 0.000 0.833 94 D CB 0.028 40.837 40.800 0.016 0.000 0.946 94 D HN -0.101 nan 8.370 nan 0.000 0.505 95 T N -0.580 113.989 114.554 0.025 0.000 2.698 95 T HA 0.388 4.738 4.350 0.000 0.000 0.295 95 T C 0.672 175.386 174.700 0.024 0.000 1.007 95 T CA -0.701 61.419 62.100 0.033 0.000 0.980 95 T CB 0.886 69.781 68.868 0.045 0.000 1.036 95 T HN 0.242 nan 8.240 nan 0.000 0.526 96 S N -0.504 115.211 115.700 0.026 0.000 2.690 96 S HA 0.513 4.983 4.470 0.000 0.000 0.291 96 S C 0.210 174.799 174.600 -0.018 0.000 1.138 96 S CA -1.069 57.132 58.200 0.001 0.000 1.013 96 S CB 1.114 64.310 63.200 -0.007 0.000 1.053 96 S HN 0.679 nan 8.310 nan 0.000 0.539 97 M N 1.924 121.496 119.600 -0.047 0.000 2.723 97 M HA 0.268 4.748 4.480 0.000 0.000 0.270 97 M C -1.088 175.127 176.300 -0.142 0.000 1.282 97 M CA -0.190 55.070 55.300 -0.067 0.000 0.995 97 M CB -0.305 32.267 32.600 -0.046 0.000 1.430 97 M HN 0.524 nan 8.290 nan 0.000 0.477 98 V N 1.160 120.942 119.914 -0.219 0.000 2.834 98 V HA 0.265 4.385 4.120 0.000 0.000 0.301 98 V C 0.330 176.053 176.094 -0.618 0.000 1.066 98 V CA -0.644 61.428 62.300 -0.379 0.000 1.052 98 V CB 1.261 32.834 31.823 -0.416 0.000 1.021 98 V HN 0.305 nan 8.190 nan 0.000 0.480 99 L N 2.932 123.755 121.223 -0.667 0.000 2.379 99 L HA 0.535 4.875 4.340 0.000 0.000 0.269 99 L C -0.863 175.292 176.870 -1.192 0.000 1.084 99 L CA -0.093 54.220 54.840 -0.879 0.000 0.802 99 L CB 0.816 42.277 42.059 -0.997 0.000 1.175 99 L HN 0.476 nan 8.230 nan 0.000 0.448 100 F N 1.465 120.874 119.950 -0.902 0.000 2.513 100 F HA 0.424 4.951 4.527 0.000 0.000 0.358 100 F C -0.374 174.789 175.800 -1.061 0.000 1.118 100 F CA -0.497 56.972 58.000 -0.885 0.000 1.037 100 F CB 0.932 39.395 39.000 -0.895 0.000 1.276 100 F HN 0.144 nan 8.300 nan 0.000 0.446 101 F N 2.056 121.626 119.950 -0.635 0.000 2.379 101 F HA 0.581 5.108 4.527 0.000 0.000 0.332 101 F C 0.081 175.510 175.800 -0.619 0.000 1.096 101 F CA -1.153 56.413 58.000 -0.723 0.000 1.105 101 F CB 1.234 39.454 39.000 -1.299 0.000 1.189 101 F HN -0.061 nan 8.300 nan 0.000 0.515 102 V N 2.360 122.244 119.914 -0.049 0.000 2.284 102 V HA 0.102 4.223 4.120 0.000 0.000 0.274 102 V C -0.200 176.012 176.094 0.198 0.000 1.023 102 V CA -1.138 61.207 62.300 0.075 0.000 0.808 102 V CB 0.956 32.862 31.823 0.137 0.000 1.035 102 V HN 0.989 nan 8.190 nan 0.000 0.445 103 C N 5.893 125.384 119.300 0.318 0.000 2.298 103 C HA 0.006 4.466 4.460 0.000 0.000 0.395 103 C C 1.868 176.986 174.990 0.215 0.000 1.526 103 C CA 0.284 59.507 59.018 0.342 0.000 1.458 103 C CB -1.028 26.947 27.740 0.391 0.000 2.506 103 C HN 0.881 nan 8.230 nan 0.000 0.604 104 L N 4.640 125.969 121.223 0.177 0.000 2.200 104 L HA 0.087 4.427 4.340 0.000 0.000 0.200 104 L C 1.816 178.748 176.870 0.105 0.000 1.072 104 L CA 0.939 55.856 54.840 0.127 0.000 0.787 104 L CB -0.576 41.550 42.059 0.112 0.000 0.957 104 L HN 0.708 nan 8.230 nan 0.000 0.459 105 S N -0.259 115.502 115.700 0.102 0.000 3.072 105 S HA 0.204 4.674 4.470 0.000 0.000 0.306 105 S C 0.571 175.223 174.600 0.087 0.000 1.207 105 S CA 0.225 58.474 58.200 0.081 0.000 1.008 105 S CB -0.270 62.972 63.200 0.070 0.000 1.390 105 S HN 0.633 nan 8.310 nan 0.000 0.523 106 C N 0.002 119.354 119.300 0.086 0.000 6.072 106 C HA -0.029 4.431 4.460 0.000 0.000 0.276 106 C C -0.103 174.947 174.990 0.101 0.000 1.904 106 C CA 0.062 59.131 59.018 0.086 0.000 1.735 106 C CB -1.195 26.599 27.740 0.090 0.000 2.811 106 C HN 0.835 nan 8.230 nan 0.000 0.518 107 S N 1.772 117.554 115.700 0.137 0.000 3.741 107 S HA 0.234 4.704 4.470 0.000 0.000 0.746 107 S C -0.912 173.816 174.600 0.214 0.000 0.477 107 S CA 1.002 59.292 58.200 0.150 0.000 1.449 107 S CB -1.405 61.857 63.200 0.104 0.000 0.863 107 S HN 2.065 nan 8.310 nan 0.000 1.075 108 H N 1.138 120.292 119.070 0.140 0.000 2.977 108 H HA 0.871 5.427 4.556 0.000 0.000 0.350 108 H C -1.247 174.210 175.328 0.215 0.000 1.238 108 H CA -0.880 55.267 56.048 0.165 0.000 1.124 108 H CB 0.858 30.725 29.762 0.175 0.000 1.866 108 H HN 0.365 nan 8.280 nan 0.000 0.550 109 I N 3.973 124.246 120.570 -0.495 0.000 2.478 109 I HA 0.353 4.523 4.170 0.000 0.000 0.287 109 I C -1.163 174.718 176.117 -0.394 0.000 1.042 109 I CA -0.435 60.665 61.300 -0.334 0.000 1.067 109 I CB 1.182 39.115 38.000 -0.112 0.000 1.233 109 I HN 0.503 nan 8.210 nan 0.000 0.431 110 F N 2.064 121.861 119.950 -0.255 0.000 2.675 110 F HA 0.953 5.480 4.527 0.000 0.000 0.324 110 F C -0.600 175.299 175.800 0.165 0.000 1.106 110 F CA -0.681 57.294 58.000 -0.042 0.000 0.970 110 F CB 1.706 40.706 39.000 -0.000 0.000 1.385 110 F HN 0.259 nan 8.300 nan 0.000 0.489 111 T N -0.329 114.413 114.554 0.314 0.000 2.901 111 T HA 0.352 4.702 4.350 0.000 0.000 0.293 111 T C 0.245 175.063 174.700 0.197 0.000 1.084 111 T CA -0.155 62.030 62.100 0.141 0.000 1.008 111 T CB 1.631 70.540 68.868 0.068 0.000 1.170 111 T HN 0.797 nan 8.240 nan 0.000 0.509 112 S N -0.643 115.096 115.700 0.065 0.000 2.517 112 S HA 0.093 4.563 4.470 0.000 0.000 0.214 112 S C 0.482 175.075 174.600 -0.012 0.000 0.991 112 S CA -0.190 58.054 58.200 0.074 0.000 0.906 112 S CB -0.121 63.125 63.200 0.076 0.000 0.789 112 S HN 0.665 nan 8.310 nan 0.000 0.513 113 D N 2.620 122.988 120.400 -0.053 0.000 2.426 113 D HA 0.037 4.677 4.640 0.000 0.000 0.261 113 D C 0.920 177.217 176.300 -0.005 0.000 1.245 113 D CA 0.378 54.353 54.000 -0.042 0.000 0.917 113 D CB 0.679 41.453 40.800 -0.044 0.000 1.123 113 D HN 0.457 nan 8.370 nan 0.000 0.508 114 Q N 2.692 122.487 119.800 -0.008 0.000 2.187 114 Q HA -0.018 4.322 4.340 0.000 0.000 0.199 114 Q C 0.670 176.673 176.000 0.004 0.000 0.957 114 Q CA 0.631 56.433 55.803 -0.001 0.000 0.857 114 Q CB 0.455 29.188 28.738 -0.007 0.000 0.929 114 Q HN 0.384 nan 8.270 nan 0.000 0.453 115 K N 1.175 121.576 120.400 0.001 0.000 2.632 115 K HA 0.189 4.509 4.320 0.000 0.000 0.267 115 K C -0.173 176.434 176.600 0.013 0.000 1.028 115 K CA -0.795 55.496 56.287 0.006 0.000 1.045 115 K CB 0.359 32.861 32.500 0.002 0.000 1.400 115 K HN -0.051 nan 8.250 nan 0.000 0.522 116 N N 1.704 120.413 118.700 0.015 0.000 2.889 116 N HA -0.154 4.586 4.740 0.000 0.000 0.286 116 N C -1.187 174.343 175.510 0.033 0.000 1.721 116 N CA 0.714 53.778 53.050 0.023 0.000 1.506 116 N CB -0.779 37.722 38.487 0.024 0.000 0.882 116 N HN 0.426 nan 8.380 nan 0.000 0.501 117 K N 2.135 122.555 120.400 0.033 0.000 2.414 117 K HA 0.259 4.579 4.320 0.000 0.000 0.272 117 K C 0.385 177.014 176.600 0.049 0.000 0.993 117 K CA -0.129 56.181 56.287 0.039 0.000 0.964 117 K CB 0.709 33.228 32.500 0.032 0.000 0.925 117 K HN 0.304 nan 8.250 nan 0.000 0.487 118 R N 1.072 121.607 120.500 0.059 0.000 2.628 118 R HA 0.181 4.521 4.340 0.000 0.000 0.288 118 R C 0.063 176.402 176.300 0.065 0.000 0.980 118 R CA -0.575 55.567 56.100 0.071 0.000 0.891 118 R CB 1.813 32.173 30.300 0.100 0.000 1.188 118 R HN 0.680 nan 8.270 nan 0.000 0.450 119 T N 1.209 115.795 114.554 0.055 0.000 3.040 119 T HA 0.073 4.423 4.350 0.000 0.000 0.266 119 T C -0.189 174.537 174.700 0.042 0.000 1.005 119 T CA 0.185 62.313 62.100 0.047 0.000 0.906 119 T CB 0.130 69.019 68.868 0.035 0.000 1.082 119 T HN 0.415 nan 8.240 nan 0.000 0.531 120 Q N 0.000 119.824 119.800 0.040 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 120 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481