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 2fhg_1_B DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.250 nan 4.420 nan 0.000 0.219 9 P C 1.487 178.794 177.300 0.013 0.000 1.153 9 P CA 1.898 65.000 63.100 0.004 0.000 0.865 9 P CB 0.193 31.896 31.700 0.006 0.000 0.788 10 E N -0.828 119.383 120.200 0.018 0.000 2.016 10 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 10 E C 2.230 178.850 176.600 0.033 0.000 0.985 10 E CA 0.818 57.235 56.400 0.029 0.000 0.802 10 E CB -0.381 29.334 29.700 0.025 0.000 0.762 10 E HN 0.160 nan 8.360 nan 0.000 0.448 11 Q N -0.011 119.803 119.800 0.023 0.000 2.124 11 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 11 Q C 2.072 178.084 176.000 0.019 0.000 0.977 11 Q CA 1.228 57.045 55.803 0.023 0.000 0.850 11 Q CB -0.138 28.610 28.738 0.016 0.000 0.901 11 Q HN 0.359 nan 8.270 nan 0.000 0.429 12 A N 0.988 123.812 122.820 0.007 0.000 1.873 12 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 12 A C 2.014 179.590 177.584 -0.013 0.000 1.193 12 A CA 1.883 53.914 52.037 -0.010 0.000 0.629 12 A CB -0.573 18.413 19.000 -0.022 0.000 0.826 12 A HN 0.373 nan 8.150 nan 0.000 0.447 13 M N -1.104 118.502 119.600 0.010 0.000 2.213 13 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 13 M C 2.157 178.536 176.300 0.132 0.000 1.062 13 M CA 1.634 56.964 55.300 0.050 0.000 1.105 13 M CB -1.230 31.442 32.600 0.119 0.000 1.385 13 M HN 0.593 nan 8.290 nan 0.000 0.417 14 R N 0.516 121.077 120.500 0.101 0.000 2.075 14 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 14 R C 1.965 178.322 176.300 0.094 0.000 1.126 14 R CA 1.353 57.519 56.100 0.110 0.000 0.963 14 R CB 0.009 30.353 30.300 0.073 0.000 0.858 14 R HN 0.419 nan 8.270 nan 0.000 0.435 15 E N -0.066 120.165 120.200 0.051 0.000 2.085 15 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 15 E C 2.131 178.747 176.600 0.027 0.000 0.994 15 E CA 1.082 57.499 56.400 0.027 0.000 0.801 15 E CB 0.028 29.729 29.700 0.002 0.000 0.743 15 E HN 0.303 nan 8.360 nan 0.000 0.453 16 R N 0.637 121.144 120.500 0.011 0.000 2.082 16 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 16 R C 2.523 178.926 176.300 0.171 0.000 1.136 16 R CA 1.120 57.212 56.100 -0.014 0.000 0.935 16 R CB -1.197 28.907 30.300 -0.326 0.000 0.842 16 R HN 0.058 nan 8.270 nan 0.000 0.430 17 S N 1.401 117.336 115.700 0.391 0.000 2.389 17 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 17 S C 1.782 176.406 174.600 0.041 0.000 1.048 17 S CA 1.510 59.952 58.200 0.403 0.000 1.117 17 S CB -0.286 63.163 63.200 0.416 0.000 1.020 17 S HN 0.326 nan 8.310 nan 0.000 0.430 18 E N 0.846 121.084 120.200 0.064 0.000 2.045 18 E HA -0.229 4.121 4.350 -0.000 0.000 0.212 18 E C 2.138 178.709 176.600 -0.048 0.000 1.039 18 E CA 1.441 57.846 56.400 0.007 0.000 0.860 18 E CB -0.770 28.944 29.700 0.024 0.000 0.776 18 E HN 0.467 nan 8.360 nan 0.000 0.467 19 L N 0.273 121.476 121.223 -0.034 0.000 2.021 19 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 19 L C 2.348 179.163 176.870 -0.091 0.000 1.074 19 L CA 2.216 57.029 54.840 -0.044 0.000 0.760 19 L CB -0.331 41.714 42.059 -0.024 0.000 0.889 19 L HN 0.151 nan 8.230 nan 0.000 0.433 20 A N -0.341 122.375 122.820 -0.173 0.000 1.832 20 A HA -0.243 4.077 4.320 -0.000 0.000 0.214 20 A C 2.406 179.766 177.584 -0.372 0.000 1.200 20 A CA 1.608 53.455 52.037 -0.316 0.000 0.610 20 A CB -0.861 17.779 19.000 -0.600 0.000 0.842 20 A HN 0.471 nan 8.150 nan 0.000 0.444 21 R N 0.400 120.587 120.500 -0.523 0.000 2.153 21 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 21 R C 1.975 178.220 176.300 -0.092 0.000 1.158 21 R CA 2.304 58.260 56.100 -0.240 0.000 0.975 21 R CB -0.487 29.755 30.300 -0.095 0.000 0.871 21 R HN 0.643 nan 8.270 nan 0.000 0.450 22 K N -1.196 119.156 120.400 -0.080 0.000 1.985 22 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 22 K C 2.156 178.742 176.600 -0.023 0.000 1.047 22 K CA 1.395 57.662 56.287 -0.035 0.000 0.932 22 K CB -0.586 31.898 32.500 -0.027 0.000 0.716 22 K HN 0.365 nan 8.250 nan 0.000 0.439 23 G N 2.497 111.278 108.800 -0.032 0.000 2.513 23 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.219 23 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.219 23 G C 1.468 176.376 174.900 0.013 0.000 1.160 23 G CA 1.220 46.316 45.100 -0.007 0.000 0.767 23 G HN 0.109 nan 8.290 nan 0.000 0.571 24 I N 1.979 122.551 120.570 0.004 0.000 2.113 24 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 24 I C 3.281 179.417 176.117 0.032 0.000 1.064 24 I CA 1.611 62.930 61.300 0.032 0.000 1.320 24 I CB -1.647 36.376 38.000 0.038 0.000 1.028 24 I HN 0.292 nan 8.210 nan 0.000 0.406 25 A N 2.054 124.887 122.820 0.021 0.000 1.865 25 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 25 A C 2.418 180.017 177.584 0.025 0.000 1.191 25 A CA 2.114 54.165 52.037 0.023 0.000 0.623 25 A CB -0.834 18.176 19.000 0.017 0.000 0.826 25 A HN 0.587 nan 8.150 nan 0.000 0.444 26 R N -0.249 120.264 120.500 0.022 0.000 2.341 26 R HA 0.226 4.566 4.340 -0.000 0.000 0.213 26 R C 0.847 177.168 176.300 0.036 0.000 1.082 26 R CA 0.749 56.864 56.100 0.025 0.000 1.017 26 R CB -0.587 29.725 30.300 0.019 0.000 0.860 26 R HN 0.406 nan 8.270 nan 0.000 0.473 27 A N 1.649 124.496 122.820 0.046 0.000 2.252 27 A HA 0.354 4.674 4.320 -0.000 0.000 0.305 27 A C -0.367 177.251 177.584 0.056 0.000 1.097 27 A CA -0.808 51.268 52.037 0.065 0.000 0.849 27 A CB 0.602 19.656 19.000 0.091 0.000 1.142 27 A HN 0.270 nan 8.150 nan 0.000 0.499 28 K N 0.264 120.704 120.400 0.066 0.000 2.156 28 K HA 0.339 4.659 4.320 -0.000 0.000 0.242 28 K C -0.283 176.341 176.600 0.041 0.000 1.033 28 K CA -0.029 56.291 56.287 0.054 0.000 0.878 28 K CB 0.220 32.759 32.500 0.065 0.000 1.057 28 K HN 0.513 nan 8.250 nan 0.000 0.505 29 S N 0.517 116.238 115.700 0.035 0.000 2.541 29 S HA 0.388 4.858 4.470 -0.000 0.000 0.283 29 S C -0.602 174.014 174.600 0.027 0.000 1.196 29 S CA -0.900 57.317 58.200 0.029 0.000 1.062 29 S CB 1.324 64.542 63.200 0.029 0.000 1.009 29 S HN 0.297 nan 8.310 nan 0.000 0.502 30 V N 3.328 123.254 119.914 0.019 0.000 2.638 30 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 30 V C -0.780 175.341 176.094 0.045 0.000 1.052 30 V CA -0.604 61.710 62.300 0.023 0.000 0.885 30 V CB 1.908 33.715 31.823 -0.027 0.000 0.999 30 V HN 0.664 nan 8.190 nan 0.000 0.424 31 V N 2.991 122.949 119.914 0.073 0.000 2.760 31 V HA 0.940 5.060 4.120 -0.000 0.000 0.309 31 V C -0.105 176.044 176.094 0.091 0.000 1.077 31 V CA -0.406 61.942 62.300 0.081 0.000 0.910 31 V CB 2.053 33.915 31.823 0.066 0.000 1.008 31 V HN 1.080 nan 8.190 nan 0.000 0.424 32 A N 4.693 127.549 122.820 0.061 0.000 2.435 32 A HA 1.054 5.374 4.320 -0.000 0.000 0.304 32 A C -1.405 176.168 177.584 -0.019 0.000 1.064 32 A CA -0.523 51.467 52.037 -0.078 0.000 0.727 32 A CB 1.803 20.657 19.000 -0.244 0.000 1.284 32 A HN 1.263 nan 8.150 nan 0.000 0.415 33 L N -1.501 119.701 121.223 -0.035 0.000 2.479 33 L HA 0.955 5.295 4.340 -0.000 0.000 0.255 33 L C -0.154 176.803 176.870 0.146 0.000 1.026 33 L CA -0.988 53.924 54.840 0.120 0.000 0.842 33 L CB 1.134 43.319 42.059 0.211 0.000 1.444 33 L HN 1.043 nan 8.230 nan 0.000 0.409 34 A N 0.807 123.783 122.820 0.259 0.000 2.320 34 A HA 0.711 5.031 4.320 -0.000 0.000 0.287 34 A C -0.865 176.902 177.584 0.305 0.000 1.181 34 A CA -0.179 52.004 52.037 0.243 0.000 0.831 34 A CB -0.235 18.904 19.000 0.232 0.000 1.102 34 A HN 1.057 nan 8.150 nan 0.000 0.513 35 Y N 0.073 120.414 120.300 0.068 0.000 2.693 35 Y HA 0.666 5.216 4.550 -0.000 0.000 0.331 35 Y C 1.105 177.014 175.900 0.016 0.000 1.092 35 Y CA -0.430 57.680 58.100 0.018 0.000 1.131 35 Y CB 0.825 39.284 38.460 -0.002 0.000 1.318 35 Y HN 0.679 nan 8.280 nan 0.000 0.510 36 A N 1.070 123.842 122.820 -0.081 0.000 1.881 36 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 36 A C 1.938 179.278 177.584 -0.406 0.000 1.215 36 A CA 2.724 54.663 52.037 -0.163 0.000 0.648 36 A CB -1.832 17.186 19.000 0.031 0.000 0.832 36 A HN 1.290 nan 8.150 nan 0.000 0.455 37 G N -2.711 105.588 108.800 -0.836 0.000 2.985 37 G HA2 0.458 4.418 3.960 -0.000 0.000 0.209 37 G HA3 0.458 4.418 3.960 -0.000 0.000 0.209 37 G C 0.719 175.253 174.900 -0.609 0.000 1.165 37 G CA 0.861 45.626 45.100 -0.558 0.000 0.776 37 G HN 1.546 nan 8.290 nan 0.000 0.541 38 G N -1.263 106.987 108.800 -0.917 0.000 2.350 38 G HA2 0.217 4.177 3.960 -0.000 0.000 0.085 38 G HA3 0.217 4.177 3.960 -0.000 0.000 0.085 38 G C -1.506 173.283 174.900 -0.185 0.000 1.159 38 G CA 0.052 44.941 45.100 -0.352 0.000 1.146 38 G HN 0.582 nan 8.290 nan 0.000 0.449 39 V N 0.973 120.935 119.914 0.079 0.000 2.604 39 V HA 0.721 4.841 4.120 -0.000 0.000 0.305 39 V C -0.537 175.622 176.094 0.109 0.000 1.043 39 V CA -0.570 61.776 62.300 0.077 0.000 0.888 39 V CB 1.553 33.312 31.823 -0.108 0.000 0.995 39 V HN 0.912 nan 8.190 nan 0.000 0.429 40 L N 4.676 125.910 121.223 0.018 0.000 2.282 40 L HA 0.682 5.021 4.340 -0.000 0.000 0.288 40 L C -1.264 175.462 176.870 -0.240 0.000 1.033 40 L CA 0.266 55.073 54.840 -0.056 0.000 0.807 40 L CB 0.942 42.945 42.059 -0.092 0.000 1.209 40 L HN 0.469 nan 8.230 nan 0.000 0.423 41 F N 5.055 125.079 119.950 0.124 0.000 2.411 41 F HA 0.647 5.174 4.527 -0.000 0.000 0.352 41 F C -0.331 175.511 175.800 0.069 0.000 1.123 41 F CA -0.568 57.496 58.000 0.108 0.000 1.044 41 F CB 1.819 40.917 39.000 0.164 0.000 1.135 41 F HN 0.124 nan 8.300 nan 0.000 0.461 42 V N 2.906 122.949 119.914 0.215 0.000 2.668 42 V HA 0.879 4.999 4.120 -0.000 0.000 0.304 42 V C -0.778 175.381 176.094 0.109 0.000 1.071 42 V CA -0.842 61.535 62.300 0.128 0.000 0.894 42 V CB 1.654 33.514 31.823 0.063 0.000 1.008 42 V HN 0.880 nan 8.190 nan 0.000 0.425 43 A N 3.540 126.416 122.820 0.093 0.000 2.520 43 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 43 A C -0.536 177.085 177.584 0.061 0.000 1.051 43 A CA -0.758 51.320 52.037 0.069 0.000 0.690 43 A CB 1.423 20.461 19.000 0.063 0.000 1.281 43 A HN 0.970 nan 8.150 nan 0.000 0.402 44 E N 1.033 121.263 120.200 0.050 0.000 2.324 44 E HA 0.398 4.748 4.350 -0.000 0.000 0.271 44 E C -0.561 176.073 176.600 0.057 0.000 1.028 44 E CA -0.242 56.185 56.400 0.046 0.000 0.890 44 E CB 0.595 30.316 29.700 0.036 0.000 1.004 44 E HN 0.473 nan 8.360 nan 0.000 0.431 45 N N 3.987 122.720 118.700 0.055 0.000 2.655 45 N HA 0.154 4.893 4.740 -0.000 0.000 0.277 45 N C -2.333 173.203 175.510 0.042 0.000 1.177 45 N CA -1.647 51.440 53.050 0.061 0.000 0.882 45 N CB 1.664 40.203 38.487 0.086 0.000 1.481 45 N HN 0.207 nan 8.380 nan 0.000 0.547 46 P HA -0.051 nan 4.420 nan 0.000 0.217 46 P C 0.476 177.783 177.300 0.011 0.000 1.151 46 P CA 0.515 63.626 63.100 0.018 0.000 0.828 46 P CB 0.142 31.849 31.700 0.012 0.000 0.788 47 S N 0.287 115.991 115.700 0.006 0.000 2.566 47 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 47 S C 1.500 176.103 174.600 0.006 0.000 1.343 47 S CA -0.185 58.009 58.200 -0.010 0.000 1.036 47 S CB 0.480 63.656 63.200 -0.040 0.000 0.866 47 S HN 0.180 nan 8.310 nan 0.000 0.526 48 R N 1.422 121.921 120.500 -0.002 0.000 2.206 48 R HA 0.192 4.532 4.340 -0.000 0.000 0.198 48 R C 1.749 178.059 176.300 0.018 0.000 0.986 48 R CA 0.844 56.950 56.100 0.010 0.000 1.029 48 R CB -0.307 29.995 30.300 0.004 0.000 0.966 48 R HN 0.596 nan 8.270 nan 0.000 0.487 49 S N 0.793 116.494 115.700 0.002 0.000 2.599 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.236 49 S C 0.716 175.330 174.600 0.024 0.000 1.077 49 S CA -0.577 57.631 58.200 0.012 0.000 0.906 49 S CB -0.003 63.191 63.200 -0.010 0.000 0.804 49 S HN 0.084 nan 8.310 nan 0.000 0.497 50 L N 2.952 124.145 121.223 -0.049 0.000 2.433 50 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 50 L C -0.269 176.705 176.870 0.173 0.000 1.120 50 L CA -0.075 54.700 54.840 -0.108 0.000 0.879 50 L CB -0.026 41.708 42.059 -0.541 0.000 1.232 50 L HN 0.273 nan 8.230 nan 0.000 0.454 51 Q N 2.741 122.763 119.800 0.370 0.000 2.241 51 Q HA 0.247 4.587 4.340 -0.000 0.000 0.254 51 Q C 0.185 176.499 176.000 0.524 0.000 0.917 51 Q CA -0.447 55.573 55.803 0.362 0.000 0.919 51 Q CB 2.022 30.924 28.738 0.273 0.000 1.237 51 Q HN 0.435 nan 8.270 nan 0.000 0.434 52 K N 1.515 122.139 120.400 0.374 0.000 2.358 52 K HA 0.274 4.594 4.320 -0.000 0.000 0.197 52 K C -0.113 176.538 176.600 0.085 0.000 1.025 52 K CA 0.327 56.765 56.287 0.253 0.000 1.104 52 K CB 0.634 33.190 32.500 0.093 0.000 0.855 52 K HN 0.451 nan 8.250 nan 0.000 0.531 53 I N 0.135 120.794 120.570 0.148 0.000 2.545 53 I HA 0.225 4.394 4.170 -0.000 0.000 0.292 53 I C -0.651 175.566 176.117 0.167 0.000 1.040 53 I CA -0.709 60.624 61.300 0.055 0.000 1.068 53 I CB 2.224 40.249 38.000 0.042 0.000 1.251 53 I HN -0.164 nan 8.210 nan 0.000 0.424 54 S N 3.701 119.433 115.700 0.053 0.000 2.570 54 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 54 S C -1.169 173.066 174.600 -0.608 0.000 1.149 54 S CA -0.679 57.487 58.200 -0.056 0.000 0.837 54 S CB 1.764 64.983 63.200 0.032 0.000 1.124 54 S HN 0.679 nan 8.310 nan 0.000 0.465 55 E N 1.936 121.580 120.200 -0.927 0.000 2.383 55 E HA 0.331 4.680 4.350 -0.000 0.000 0.264 55 E C 0.057 176.479 176.600 -0.297 0.000 1.050 55 E CA -0.209 55.650 56.400 -0.903 0.000 0.896 55 E CB 0.542 29.914 29.700 -0.546 0.000 0.982 55 E HN 0.627 nan 8.360 nan 0.000 0.424 56 L N 2.797 123.935 121.223 -0.142 0.000 2.590 56 L HA 0.283 4.623 4.340 -0.000 0.000 0.181 56 L C -0.012 176.943 176.870 0.142 0.000 1.134 56 L CA -0.166 54.691 54.840 0.028 0.000 0.850 56 L CB 0.292 42.424 42.059 0.122 0.000 1.172 56 L HN 0.559 nan 8.230 nan 0.000 0.498 57 Y N -0.083 120.203 120.300 -0.023 0.000 2.638 57 Y HA 0.183 4.733 4.550 -0.000 0.000 0.339 57 Y C 0.502 176.403 175.900 0.000 0.000 1.084 57 Y CA -1.211 56.882 58.100 -0.011 0.000 1.068 57 Y CB 1.166 39.625 38.460 -0.003 0.000 1.294 57 Y HN 0.062 nan 8.280 nan 0.000 0.480 58 D N 0.619 120.806 120.400 -0.355 0.000 3.000 58 D HA -0.265 4.375 4.640 -0.000 0.000 0.196 58 D C 0.806 177.093 176.300 -0.021 0.000 1.110 58 D CA 2.089 55.964 54.000 -0.208 0.000 0.873 58 D CB 0.117 40.753 40.800 -0.273 0.000 0.948 58 D HN 0.395 nan 8.370 nan 0.000 0.496 59 R N -0.621 119.913 120.500 0.057 0.000 2.629 59 R HA 0.352 4.692 4.340 -0.000 0.000 0.386 59 R C -0.328 176.080 176.300 0.181 0.000 1.071 59 R CA -0.193 55.976 56.100 0.114 0.000 1.104 59 R CB 0.869 31.229 30.300 0.100 0.000 1.370 59 R HN 0.127 nan 8.270 nan 0.000 0.574 60 V N -0.293 119.727 119.914 0.176 0.000 2.623 60 V HA 0.819 4.939 4.120 -0.000 0.000 0.304 60 V C -0.667 175.505 176.094 0.130 0.000 1.054 60 V CA -0.673 61.746 62.300 0.199 0.000 0.882 60 V CB 1.940 33.896 31.823 0.222 0.000 1.002 60 V HN 0.332 nan 8.190 nan 0.000 0.424 61 G N 4.543 113.450 108.800 0.178 0.000 2.417 61 G HA2 0.683 4.642 3.960 -0.000 0.000 0.334 61 G HA3 0.683 4.642 3.960 -0.000 0.000 0.334 61 G C -1.624 173.275 174.900 -0.001 0.000 1.150 61 G CA -0.626 44.471 45.100 -0.005 0.000 0.923 61 G HN 0.838 nan 8.290 nan 0.000 0.485 62 F N 1.342 121.057 119.950 -0.391 0.000 2.507 62 F HA 0.750 5.276 4.527 -0.001 0.000 0.325 62 F C -0.183 175.328 175.800 -0.482 0.000 1.116 62 F CA -0.880 56.944 58.000 -0.293 0.000 0.930 62 F CB 2.073 40.973 39.000 -0.167 0.000 1.146 62 F HN 0.713 nan 8.300 nan 0.000 0.447 63 A N 4.457 126.678 122.820 -0.999 0.000 2.459 63 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 63 A C -1.737 175.281 177.584 -0.944 0.000 1.039 63 A CA -0.097 51.472 52.037 -0.779 0.000 0.698 63 A CB 1.132 19.915 19.000 -0.362 0.000 1.261 63 A HN 1.564 nan 8.150 nan 0.000 0.405 64 A N 0.683 122.981 122.820 -0.870 0.000 2.556 64 A HA 1.003 5.323 4.320 -0.000 0.000 0.294 64 A C -0.413 176.697 177.584 -0.790 0.000 1.091 64 A CA -0.025 51.523 52.037 -0.814 0.000 0.704 64 A CB 1.456 19.939 19.000 -0.862 0.000 1.300 64 A HN 2.546 nan 8.150 nan 0.000 0.406 65 A N -0.213 122.314 122.820 -0.488 0.000 2.401 65 A HA 1.022 5.342 4.320 -0.000 0.000 0.310 65 A C 0.310 177.862 177.584 -0.054 0.000 1.075 65 A CA 0.170 52.042 52.037 -0.275 0.000 0.746 65 A CB 1.362 20.298 19.000 -0.107 0.000 1.277 65 A HN 2.843 nan 8.150 nan 0.000 0.425 66 G N 0.380 109.278 108.800 0.163 0.000 2.260 66 G HA2 0.176 4.135 3.960 -0.000 0.000 0.250 66 G HA3 0.176 4.135 3.960 -0.000 0.000 0.250 66 G C -0.698 174.425 174.900 0.372 0.000 1.340 66 G CA -0.367 44.886 45.100 0.254 0.000 1.056 66 G HN 0.827 nan 8.290 nan 0.000 0.471 67 K N 0.618 121.165 120.400 0.246 0.000 2.378 67 K HA 0.378 4.698 4.320 -0.000 0.000 0.288 67 K C 1.219 177.823 176.600 0.008 0.000 1.057 67 K CA -0.244 56.118 56.287 0.124 0.000 0.971 67 K CB 0.145 32.646 32.500 0.002 0.000 0.975 67 K HN 0.419 nan 8.250 nan 0.000 0.475 68 F N 5.651 125.467 119.950 -0.223 0.000 2.025 68 F HA -0.373 4.153 4.527 -0.000 0.000 0.297 68 F C 2.113 177.430 175.800 -0.806 0.000 1.132 68 F CA 2.463 59.981 58.000 -0.804 0.000 1.191 68 F CB -0.244 38.533 39.000 -0.372 0.000 0.963 68 F HN 0.789 nan 8.300 nan 0.000 0.481 69 N N 0.379 118.953 118.700 -0.210 0.000 2.322 69 N HA -0.252 4.487 4.740 -0.000 0.000 0.189 69 N C 1.315 176.628 175.510 -0.329 0.000 1.012 69 N CA 2.002 54.922 53.050 -0.217 0.000 0.880 69 N CB -0.735 37.721 38.487 -0.052 0.000 0.967 69 N HN 0.608 nan 8.380 nan 0.000 0.439 70 E N -0.004 119.967 120.200 -0.382 0.000 2.075 70 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 70 E C 1.788 178.386 176.600 -0.004 0.000 0.969 70 E CA 0.908 57.102 56.400 -0.343 0.000 0.815 70 E CB -0.295 29.031 29.700 -0.623 0.000 0.776 70 E HN 0.570 nan 8.360 nan 0.000 0.457 71 F N 1.367 121.303 119.950 -0.022 0.000 2.367 71 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 71 F C 1.648 177.402 175.800 -0.076 0.000 1.094 71 F CA 0.896 58.931 58.000 0.059 0.000 1.409 71 F CB -0.537 38.527 39.000 0.106 0.000 1.064 71 F HN -0.135 nan 8.300 nan 0.000 0.528 72 D N 0.644 120.645 120.400 -0.665 0.000 2.144 72 D HA -0.231 4.409 4.640 -0.000 0.000 0.199 72 D C 2.131 178.290 176.300 -0.236 0.000 0.984 72 D CA 1.358 55.029 54.000 -0.549 0.000 0.834 72 D CB -0.415 39.777 40.800 -1.014 0.000 0.955 72 D HN 0.270 nan 8.370 nan 0.000 0.465 73 N N 0.154 118.764 118.700 -0.149 0.000 2.025 73 N HA -0.151 4.589 4.740 -0.000 0.000 0.194 73 N C 2.076 177.614 175.510 0.047 0.000 1.044 73 N CA 1.086 54.130 53.050 -0.009 0.000 0.851 73 N CB -0.334 38.206 38.487 0.089 0.000 1.036 73 N HN 0.283 nan 8.380 nan 0.000 0.422 74 L N 0.979 122.292 121.223 0.150 0.000 2.042 74 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 74 L C 2.860 179.811 176.870 0.134 0.000 1.076 74 L CA 1.106 56.097 54.840 0.251 0.000 0.749 74 L CB -0.483 41.802 42.059 0.376 0.000 0.893 74 L HN 0.250 nan 8.230 nan 0.000 0.432 75 R N 0.375 120.748 120.500 -0.212 0.000 2.096 75 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 75 R C 2.512 178.635 176.300 -0.295 0.000 1.139 75 R CA 1.779 57.459 56.100 -0.700 0.000 0.952 75 R CB -0.110 29.731 30.300 -0.766 0.000 0.854 75 R HN 0.312 nan 8.270 nan 0.000 0.436 76 R N -0.759 119.649 120.500 -0.153 0.000 2.082 76 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 76 R C 2.477 178.755 176.300 -0.036 0.000 1.136 76 R CA 1.456 57.510 56.100 -0.077 0.000 0.935 76 R CB -0.917 29.355 30.300 -0.047 0.000 0.842 76 R HN 0.420 nan 8.270 nan 0.000 0.430 77 G N 0.430 109.224 108.800 -0.011 0.000 2.547 77 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.221 77 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.221 77 G C 1.492 176.378 174.900 -0.023 0.000 1.140 77 G CA 1.306 46.401 45.100 -0.009 0.000 0.760 77 G HN 0.501 nan 8.290 nan 0.000 0.583 78 G N 1.100 109.882 108.800 -0.031 0.000 2.511 78 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 78 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 78 G C 1.780 176.706 174.900 0.044 0.000 1.218 78 G CA 0.930 46.015 45.100 -0.025 0.000 0.788 78 G HN 0.447 nan 8.290 nan 0.000 0.560 79 I N 0.179 120.755 120.570 0.011 0.000 2.194 79 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 79 I C 3.038 179.168 176.117 0.022 0.000 1.093 79 I CA 1.116 62.429 61.300 0.021 0.000 1.355 79 I CB -0.304 37.690 38.000 -0.010 0.000 1.046 79 I HN 0.157 nan 8.210 nan 0.000 0.413 80 Q N 0.481 120.293 119.800 0.019 0.000 1.985 80 Q HA -0.261 4.079 4.340 -0.000 0.000 0.207 80 Q C 2.219 178.243 176.000 0.041 0.000 0.996 80 Q CA 2.157 57.976 55.803 0.027 0.000 0.851 80 Q CB -0.706 28.050 28.738 0.029 0.000 0.921 80 Q HN 0.494 nan 8.270 nan 0.000 0.418 81 F N 0.779 120.676 119.950 -0.088 0.000 2.095 81 F HA -0.208 4.319 4.527 0.000 0.000 0.298 81 F C 2.079 177.811 175.800 -0.113 0.000 1.104 81 F CA 1.610 59.547 58.000 -0.104 0.000 1.232 81 F CB -0.711 38.196 39.000 -0.154 0.000 0.987 81 F HN 0.083 nan 8.300 nan 0.000 0.475 82 A N 0.503 123.147 122.820 -0.294 0.000 1.834 82 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 82 A C 2.159 179.443 177.584 -0.499 0.000 1.203 82 A CA 2.084 53.819 52.037 -0.502 0.000 0.621 82 A CB -1.415 17.453 19.000 -0.220 0.000 0.841 82 A HN 0.489 nan 8.150 nan 0.000 0.446 83 D N -0.762 119.553 120.400 -0.141 0.000 2.157 83 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 83 D C 2.058 178.326 176.300 -0.054 0.000 1.004 83 D CA 2.129 56.149 54.000 0.032 0.000 0.854 83 D CB -0.654 40.186 40.800 0.066 0.000 0.936 83 D HN 0.469 nan 8.370 nan 0.000 0.446 84 T N 1.000 115.484 114.554 -0.117 0.000 2.622 84 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 84 T C 1.974 176.583 174.700 -0.151 0.000 1.047 84 T CA 0.827 62.877 62.100 -0.083 0.000 1.159 84 T CB -0.051 68.767 68.868 -0.083 0.000 0.863 84 T HN 0.032 nan 8.240 nan 0.000 0.422 85 R N 0.751 121.037 120.500 -0.356 0.000 2.103 85 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 85 R C 2.691 178.892 176.300 -0.164 0.000 1.142 85 R CA 1.868 57.769 56.100 -0.332 0.000 0.960 85 R CB -1.211 28.674 30.300 -0.691 0.000 0.858 85 R HN 0.528 nan 8.270 nan 0.000 0.439 86 G N -1.209 107.457 108.800 -0.224 0.000 2.443 86 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 86 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 86 G C 1.337 176.302 174.900 0.109 0.000 1.131 86 G CA 0.434 45.514 45.100 -0.035 0.000 0.775 86 G HN 0.390 nan 8.290 nan 0.000 0.547 87 Y N 1.801 122.061 120.300 -0.067 0.000 2.314 87 Y HA 0.301 4.851 4.550 -0.000 0.000 0.294 87 Y C 2.752 178.567 175.900 -0.141 0.000 1.119 87 Y CA 0.460 58.520 58.100 -0.067 0.000 1.179 87 Y CB -0.385 38.037 38.460 -0.064 0.000 1.025 87 Y HN 0.221 nan 8.280 nan 0.000 0.541 88 A N -0.510 122.128 122.820 -0.304 0.000 1.858 88 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 88 A C 1.470 178.626 177.584 -0.714 0.000 1.190 88 A CA 2.149 53.798 52.037 -0.646 0.000 0.617 88 A CB -0.907 17.594 19.000 -0.832 0.000 0.827 88 A HN 0.532 nan 8.150 nan 0.000 0.443 89 Y N -2.044 118.188 120.300 -0.113 0.000 2.893 89 Y HA 0.500 5.049 4.550 -0.000 0.000 0.195 89 Y C 0.499 176.373 175.900 -0.043 0.000 0.964 89 Y CA -0.046 58.007 58.100 -0.078 0.000 1.596 89 Y CB -0.004 38.418 38.460 -0.064 0.000 1.247 89 Y HN 0.312 nan 8.280 nan 0.000 0.464 90 D N -2.006 118.506 120.400 0.186 0.000 2.623 90 D HA 0.306 4.946 4.640 -0.000 0.000 0.241 90 D C 0.310 176.702 176.300 0.154 0.000 1.241 90 D CA -0.562 53.519 54.000 0.135 0.000 0.788 90 D CB 1.268 42.137 40.800 0.116 0.000 1.413 90 D HN 0.046 nan 8.370 nan 0.000 0.429 91 R N 0.932 121.555 120.500 0.205 0.000 2.134 91 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 91 R C 1.508 177.977 176.300 0.282 0.000 1.143 91 R CA 1.157 57.462 56.100 0.342 0.000 0.957 91 R CB -0.320 30.123 30.300 0.238 0.000 0.867 91 R HN 0.295 nan 8.270 nan 0.000 0.441 92 R N 0.920 121.547 120.500 0.212 0.000 2.341 92 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 92 R C 0.232 176.658 176.300 0.209 0.000 1.082 92 R CA 1.073 57.336 56.100 0.271 0.000 1.017 92 R CB 0.031 30.485 30.300 0.257 0.000 0.860 92 R HN 0.279 nan 8.270 nan 0.000 0.473 93 D N -1.334 119.140 120.400 0.124 0.000 2.402 93 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 93 D C -0.518 175.776 176.300 -0.009 0.000 1.128 93 D CA 0.046 54.072 54.000 0.044 0.000 0.833 93 D CB 0.565 41.371 40.800 0.011 0.000 0.971 93 D HN -0.119 nan 8.370 nan 0.000 0.503 94 V N 1.143 121.049 119.914 -0.013 0.000 2.481 94 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 94 V C 1.432 177.559 176.094 0.055 0.000 1.042 94 V CA -0.013 62.232 62.300 -0.091 0.000 0.928 94 V CB 1.728 33.344 31.823 -0.345 0.000 0.986 94 V HN 0.238 nan 8.190 nan 0.000 0.462 95 T N -0.518 114.071 114.554 0.059 0.000 2.958 95 T HA 0.318 4.667 4.350 -0.000 0.000 0.256 95 T C 1.454 176.229 174.700 0.126 0.000 0.983 95 T CA 1.173 63.336 62.100 0.105 0.000 0.924 95 T CB 0.661 69.570 68.868 0.069 0.000 1.136 95 T HN 1.461 nan 8.240 nan 0.000 0.506 96 G N 2.486 111.349 108.800 0.106 0.000 2.609 96 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.235 96 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.235 96 G C 1.292 176.159 174.900 -0.055 0.000 1.177 96 G CA 0.707 45.878 45.100 0.117 0.000 0.707 96 G HN 0.607 nan 8.290 nan 0.000 0.513 97 R N 1.111 121.544 120.500 -0.112 0.000 2.105 97 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 97 R C 2.538 178.696 176.300 -0.236 0.000 1.135 97 R CA 2.537 58.405 56.100 -0.388 0.000 0.967 97 R CB -0.553 29.686 30.300 -0.101 0.000 0.861 97 R HN 0.734 nan 8.270 nan 0.000 0.442 98 Q N -0.120 119.639 119.800 -0.070 0.000 1.993 98 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 98 Q C 2.249 178.232 176.000 -0.029 0.000 0.984 98 Q CA 1.625 57.428 55.803 -0.001 0.000 0.837 98 Q CB -0.143 28.672 28.738 0.130 0.000 0.902 98 Q HN 0.180 nan 8.270 nan 0.000 0.423 99 L N 0.474 121.720 121.223 0.038 0.000 2.127 99 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 99 L C 2.294 179.156 176.870 -0.014 0.000 1.089 99 L CA 1.696 56.531 54.840 -0.009 0.000 0.757 99 L CB -0.860 41.284 42.059 0.142 0.000 0.899 99 L HN 0.197 nan 8.230 nan 0.000 0.434 100 A N -0.297 122.493 122.820 -0.050 0.000 1.865 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 100 A C 2.231 179.767 177.584 -0.080 0.000 1.191 100 A CA 1.978 53.970 52.037 -0.075 0.000 0.623 100 A CB -0.697 18.045 19.000 -0.430 0.000 0.826 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 N N 0.137 118.746 118.700 -0.150 0.000 2.061 101 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 101 N C 1.815 177.227 175.510 -0.163 0.000 1.030 101 N CA 1.867 54.834 53.050 -0.139 0.000 0.856 101 N CB -0.563 37.839 38.487 -0.140 0.000 1.023 101 N HN 0.291 nan 8.380 nan 0.000 0.424 102 V N 0.682 120.436 119.914 -0.266 0.000 2.237 102 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 102 V C 1.943 177.874 176.094 -0.271 0.000 1.046 102 V CA 1.492 63.547 62.300 -0.408 0.000 1.007 102 V CB -0.896 30.474 31.823 -0.754 0.000 0.638 102 V HN 0.188 nan 8.190 nan 0.000 0.445 103 Y N 0.903 121.128 120.300 -0.126 0.000 2.165 103 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 103 Y C 2.584 178.439 175.900 -0.076 0.000 1.155 103 Y CA 1.319 59.380 58.100 -0.065 0.000 1.164 103 Y CB -1.243 37.220 38.460 0.004 0.000 0.978 103 Y HN 0.186 nan 8.280 nan 0.000 0.513 104 A N -0.433 122.428 122.820 0.068 0.000 1.883 104 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 104 A C 2.161 179.722 177.584 -0.039 0.000 1.186 104 A CA 2.051 54.083 52.037 -0.009 0.000 0.624 104 A CB -0.813 18.164 19.000 -0.038 0.000 0.822 104 A HN 0.417 nan 8.150 nan 0.000 0.444 105 Q N -0.540 119.219 119.800 -0.068 0.000 2.002 105 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 105 Q C 2.227 178.187 176.000 -0.066 0.000 0.988 105 Q CA 2.606 58.362 55.803 -0.079 0.000 0.843 105 Q CB -0.916 27.749 28.738 -0.121 0.000 0.908 105 Q HN 0.645 nan 8.270 nan 0.000 0.420 106 T N 0.901 115.407 114.554 -0.079 0.000 2.580 106 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 106 T C 1.805 176.465 174.700 -0.067 0.000 1.063 106 T CA 1.636 63.688 62.100 -0.079 0.000 1.170 106 T CB -0.541 68.282 68.868 -0.075 0.000 0.863 106 T HN 0.211 nan 8.240 nan 0.000 0.418 107 L N 0.723 121.927 121.223 -0.032 0.000 2.079 107 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 107 L C 3.031 179.917 176.870 0.028 0.000 1.081 107 L CA 1.381 56.210 54.840 -0.019 0.000 0.752 107 L CB -1.167 40.904 42.059 0.020 0.000 0.896 107 L HN 0.411 nan 8.230 nan 0.000 0.433 108 G N -0.475 108.327 108.800 0.003 0.000 2.491 108 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 108 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 108 G C 1.542 176.489 174.900 0.077 0.000 1.180 108 G CA 1.482 46.598 45.100 0.027 0.000 0.774 108 G HN 0.322 nan 8.290 nan 0.000 0.562 109 T N 1.438 116.007 114.554 0.025 0.000 2.652 109 T HA -0.097 4.252 4.350 -0.000 0.000 0.267 109 T C 2.383 177.105 174.700 0.037 0.000 1.039 109 T CA 1.205 63.316 62.100 0.019 0.000 1.153 109 T CB -0.259 68.597 68.868 -0.020 0.000 0.863 109 T HN 0.251 nan 8.240 nan 0.000 0.428 110 I N 0.439 121.015 120.570 0.009 0.000 2.113 110 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 110 I C 2.126 178.311 176.117 0.114 0.000 1.064 110 I CA 1.636 62.943 61.300 0.012 0.000 1.320 110 I CB -0.460 37.467 38.000 -0.123 0.000 1.028 110 I HN 0.129 nan 8.210 nan 0.000 0.406 111 F N 1.173 121.140 119.950 0.028 0.000 2.449 111 F HA -0.230 4.298 4.527 0.002 0.000 0.299 111 F C 2.099 177.931 175.800 0.053 0.000 1.092 111 F CA 1.733 59.777 58.000 0.073 0.000 1.446 111 F CB -0.227 38.825 39.000 0.087 0.000 1.084 111 F HN 0.043 nan 8.300 nan 0.000 0.567 112 T N -1.827 112.761 114.554 0.057 0.000 3.111 112 T HA 0.033 4.383 4.350 -0.000 0.000 0.236 112 T C 1.498 176.180 174.700 -0.031 0.000 0.984 112 T CA 0.556 62.650 62.100 -0.011 0.000 1.195 112 T CB -0.036 68.860 68.868 0.048 0.000 0.929 112 T HN -0.035 nan 8.240 nan 0.000 0.431 113 E N 1.318 121.516 120.200 -0.003 0.000 2.033 113 E HA 0.099 4.449 4.350 -0.000 0.000 0.189 113 E C 0.871 177.470 176.600 -0.003 0.000 0.979 113 E CA 0.638 57.035 56.400 -0.005 0.000 0.802 113 E CB -0.048 29.652 29.700 0.001 0.000 0.763 113 E HN 0.344 nan 8.360 nan 0.000 0.449 114 Q N 0.079 119.887 119.800 0.013 0.000 2.395 114 Q HA 0.080 4.420 4.340 -0.000 0.000 0.271 114 Q C 1.014 177.023 176.000 0.016 0.000 1.026 114 Q CA 0.490 56.315 55.803 0.036 0.000 0.900 114 Q CB 1.010 29.803 28.738 0.092 0.000 1.266 114 Q HN 0.229 nan 8.270 nan 0.000 0.430 115 A N 3.569 126.401 122.820 0.020 0.000 1.841 115 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 115 A C 0.991 178.571 177.584 -0.007 0.000 1.199 115 A CA 1.522 53.559 52.037 0.000 0.000 0.621 115 A CB -0.012 18.992 19.000 0.006 0.000 0.835 115 A HN 0.557 nan 8.150 nan 0.000 0.445 116 K N 0.900 121.316 120.400 0.026 0.000 2.235 116 K HA 0.358 4.678 4.320 -0.000 0.000 0.266 116 K C -3.084 173.579 176.600 0.105 0.000 0.980 116 K CA -2.337 53.969 56.287 0.032 0.000 0.849 116 K CB 1.496 34.011 32.500 0.024 0.000 1.098 116 K HN 0.130 nan 8.250 nan 0.000 0.445 117 P HA 0.068 nan 4.420 nan 0.000 0.275 117 P C -0.635 176.877 177.300 0.353 0.000 1.228 117 P CA -0.288 62.973 63.100 0.269 0.000 0.786 117 P CB 0.277 32.178 31.700 0.334 0.000 0.927 118 Y N 0.686 121.093 120.300 0.178 0.000 2.717 118 Y HA -0.040 4.510 4.550 -0.001 0.000 0.330 118 Y C 1.416 177.405 175.900 0.148 0.000 1.217 118 Y CA 0.489 58.679 58.100 0.149 0.000 1.506 118 Y CB -0.199 38.356 38.460 0.158 0.000 1.268 118 Y HN 0.386 nan 8.280 nan 0.000 0.561 119 E N 3.366 123.658 120.200 0.154 0.000 2.028 119 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 119 E C -0.859 175.836 176.600 0.159 0.000 1.171 119 E CA -0.338 56.124 56.400 0.102 0.000 1.186 119 E CB 0.017 29.738 29.700 0.034 0.000 1.256 119 E HN 0.404 nan 8.360 nan 0.000 0.474 120 V N -1.447 118.603 119.914 0.228 0.000 3.188 120 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 120 V C -0.796 175.400 176.094 0.170 0.000 1.232 120 V CA -1.128 61.301 62.300 0.215 0.000 1.043 120 V CB 2.408 34.407 31.823 0.293 0.000 1.068 120 V HN 0.296 nan 8.190 nan 0.000 0.439 121 E N 0.642 120.881 120.200 0.065 0.000 2.308 121 E HA 0.740 5.090 4.350 -0.000 0.000 0.275 121 E C -2.140 174.389 176.600 -0.118 0.000 0.890 121 E CA -0.644 55.761 56.400 0.008 0.000 0.754 121 E CB 2.274 31.987 29.700 0.022 0.000 1.207 121 E HN 0.725 nan 8.360 nan 0.000 0.426 122 L N 2.302 123.431 121.223 -0.156 0.000 2.323 122 L HA 0.663 5.003 4.340 -0.000 0.000 0.265 122 L C -1.159 175.559 176.870 -0.253 0.000 1.012 122 L CA -0.746 53.904 54.840 -0.316 0.000 0.820 122 L CB 2.078 43.917 42.059 -0.366 0.000 1.334 122 L HN 0.699 nan 8.230 nan 0.000 0.427 123 C N 1.988 121.078 119.300 -0.348 0.000 2.505 123 C HA 0.805 5.265 4.460 -0.000 0.000 0.342 123 C C -1.070 173.872 174.990 -0.079 0.000 1.121 123 C CA -0.507 58.432 59.018 -0.131 0.000 1.306 123 C CB 0.461 28.182 27.740 -0.032 0.000 1.897 123 C HN 0.497 nan 8.230 nan 0.000 0.446 124 V N 5.327 125.305 119.914 0.107 0.000 2.435 124 V HA 0.877 4.997 4.120 -0.000 0.000 0.290 124 V C 0.501 176.803 176.094 0.347 0.000 1.030 124 V CA -0.030 62.410 62.300 0.233 0.000 0.881 124 V CB 1.479 33.465 31.823 0.271 0.000 0.983 124 V HN 1.194 nan 8.190 nan 0.000 0.445 125 A N 3.775 126.817 122.820 0.370 0.000 2.381 125 A HA 0.774 5.094 4.320 -0.000 0.000 0.299 125 A C -0.697 177.073 177.584 0.310 0.000 1.049 125 A CA -0.572 51.670 52.037 0.341 0.000 0.715 125 A CB 1.431 20.665 19.000 0.390 0.000 1.222 125 A HN 0.841 nan 8.150 nan 0.000 0.428 126 E N 1.345 121.699 120.200 0.257 0.000 2.227 126 E HA 0.648 4.998 4.350 -0.000 0.000 0.268 126 E C -1.830 174.876 176.600 0.178 0.000 0.907 126 E CA -0.637 55.902 56.400 0.233 0.000 0.786 126 E CB 2.168 32.018 29.700 0.249 0.000 1.191 126 E HN 0.634 nan 8.360 nan 0.000 0.411 127 V N 3.389 123.412 119.914 0.182 0.000 2.569 127 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 127 V C -0.393 175.807 176.094 0.177 0.000 1.044 127 V CA -0.145 62.241 62.300 0.144 0.000 0.874 127 V CB 1.168 33.062 31.823 0.119 0.000 1.002 127 V HN 0.988 nan 8.190 nan 0.000 0.424 128 A N 5.684 128.597 122.820 0.155 0.000 2.655 128 A HA -0.000 4.320 4.320 -0.000 0.000 0.226 128 A C 0.450 178.207 177.584 0.289 0.000 1.081 128 A CA 0.767 52.917 52.037 0.188 0.000 0.802 128 A CB -0.459 18.597 19.000 0.094 0.000 0.973 128 A HN 1.028 nan 8.150 nan 0.000 0.501 129 H N -0.031 119.096 119.070 0.096 0.000 2.801 129 H HA 0.029 4.585 4.556 -0.000 0.000 0.377 129 H C 1.019 176.439 175.328 0.154 0.000 1.304 129 H CA 0.191 56.312 56.048 0.123 0.000 1.451 129 H CB 0.191 30.017 29.762 0.107 0.000 1.474 129 H HN 0.800 nan 8.280 nan 0.000 0.620 130 Y N 1.803 122.193 120.300 0.149 0.000 1.940 130 Y HA -0.313 4.237 4.550 -0.000 0.000 0.250 130 Y C 2.314 178.259 175.900 0.075 0.000 1.132 130 Y CA 2.043 60.193 58.100 0.085 0.000 1.079 130 Y CB -1.017 37.477 38.460 0.058 0.000 0.940 130 Y HN 0.759 nan 8.280 nan 0.000 0.490 131 G N 0.159 108.851 108.800 -0.181 0.000 2.511 131 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 131 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 131 G C 0.572 175.400 174.900 -0.121 0.000 1.218 131 G CA 0.575 45.502 45.100 -0.289 0.000 0.788 131 G HN 0.570 nan 8.290 nan 0.000 0.560 132 E N 1.345 121.527 120.200 -0.030 0.000 2.565 132 E HA 0.040 4.390 4.350 -0.000 0.000 0.268 132 E C -0.483 176.113 176.600 -0.008 0.000 1.000 132 E CA 0.786 57.175 56.400 -0.017 0.000 0.964 132 E CB 0.201 29.892 29.700 -0.015 0.000 0.955 132 E HN 0.285 nan 8.360 nan 0.000 0.459 133 T N 2.108 116.653 114.554 -0.016 0.000 2.809 133 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 133 T C -0.637 174.061 174.700 -0.004 0.000 0.992 133 T CA -1.035 61.060 62.100 -0.008 0.000 0.957 133 T CB 1.672 70.529 68.868 -0.018 0.000 0.942 133 T HN 0.417 nan 8.240 nan 0.000 0.439 134 K N 1.164 121.568 120.400 0.007 0.000 2.551 134 K HA 0.461 4.781 4.320 -0.000 0.000 0.269 134 K C -0.926 175.683 176.600 0.014 0.000 0.949 134 K CA -0.842 55.450 56.287 0.008 0.000 0.849 134 K CB 1.759 34.263 32.500 0.007 0.000 1.411 134 K HN 0.384 nan 8.250 nan 0.000 0.432 135 R N 3.584 124.091 120.500 0.012 0.000 2.399 135 R HA 0.159 4.499 4.340 -0.000 0.000 0.324 135 R C -2.058 174.252 176.300 0.016 0.000 1.030 135 R CA -1.300 54.809 56.100 0.015 0.000 0.984 135 R CB -0.071 30.236 30.300 0.011 0.000 0.961 135 R HN 0.541 nan 8.270 nan 0.000 0.433 136 P HA -0.019 nan 4.420 nan 0.000 0.264 136 P C -0.596 176.702 177.300 -0.003 0.000 1.183 136 P CA 0.325 63.440 63.100 0.025 0.000 0.763 136 P CB 0.650 32.361 31.700 0.018 0.000 0.807 137 E N 2.217 122.411 120.200 -0.010 0.000 2.199 137 E HA 0.503 4.853 4.350 -0.000 0.000 0.269 137 E C -0.957 175.543 176.600 -0.167 0.000 0.899 137 E CA -0.726 55.600 56.400 -0.125 0.000 0.772 137 E CB 0.897 30.523 29.700 -0.123 0.000 1.155 137 E HN 0.374 nan 8.360 nan 0.000 0.408 138 L N 4.117 125.146 121.223 -0.323 0.000 2.365 138 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 138 L C -1.237 175.362 176.870 -0.451 0.000 1.000 138 L CA -1.001 53.696 54.840 -0.239 0.000 0.819 138 L CB 1.173 43.146 42.059 -0.145 0.000 1.284 138 L HN 0.609 nan 8.230 nan 0.000 0.418 139 Y N 1.202 121.505 120.300 0.005 0.000 2.425 139 Y HA 0.518 5.068 4.550 -0.000 0.000 0.344 139 Y C -0.160 175.720 175.900 -0.034 0.000 0.969 139 Y CA -0.704 57.388 58.100 -0.013 0.000 1.052 139 Y CB 2.165 40.637 38.460 0.019 0.000 1.215 139 Y HN 0.434 nan 8.280 nan 0.000 0.451 140 R N 3.268 123.823 120.500 0.091 0.000 2.310 140 R HA 0.659 4.999 4.340 -0.000 0.000 0.324 140 R C -1.862 174.438 176.300 0.001 0.000 0.955 140 R CA -0.686 55.420 56.100 0.010 0.000 0.830 140 R CB 0.520 30.797 30.300 -0.040 0.000 1.154 140 R HN 0.657 nan 8.270 nan 0.000 0.458 141 I N 3.797 124.351 120.570 -0.025 0.000 2.362 141 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 141 I C 0.715 176.792 176.117 -0.067 0.000 0.994 141 I CA -0.342 60.934 61.300 -0.040 0.000 1.158 141 I CB 1.841 39.831 38.000 -0.016 0.000 1.315 141 I HN 0.602 nan 8.210 nan 0.000 0.451 142 T N 1.717 116.202 114.554 -0.115 0.000 2.862 142 T HA 0.293 4.643 4.350 -0.000 0.000 0.276 142 T C 1.245 175.836 174.700 -0.180 0.000 0.974 142 T CA -0.293 61.709 62.100 -0.163 0.000 0.966 142 T CB 0.565 69.240 68.868 -0.322 0.000 1.072 142 T HN 0.587 nan 8.240 nan 0.000 0.538 143 Y N 0.364 120.626 120.300 -0.064 0.000 2.274 143 Y HA -0.015 4.535 4.550 -0.001 0.000 0.290 143 Y C 1.844 177.644 175.900 -0.166 0.000 1.145 143 Y CA 1.370 59.454 58.100 -0.026 0.000 1.203 143 Y CB -0.834 37.654 38.460 0.045 0.000 0.984 143 Y HN 0.685 nan 8.280 nan 0.000 0.533 144 D N -0.511 119.328 120.400 -0.935 0.000 2.339 144 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 144 D C 1.726 177.696 176.300 -0.550 0.000 1.050 144 D CA 0.767 54.082 54.000 -1.141 0.000 0.856 144 D CB 0.154 40.063 40.800 -1.486 0.000 0.922 144 D HN 0.586 nan 8.370 nan 0.000 0.518 145 G N 0.187 108.782 108.800 -0.340 0.000 2.213 145 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 145 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 145 G C 0.389 175.187 174.900 -0.171 0.000 0.991 145 G CA 0.161 45.153 45.100 -0.180 0.000 0.629 145 G HN 0.401 nan 8.290 nan 0.000 0.517 146 S N 0.610 116.167 115.700 -0.239 0.000 2.563 146 S HA 0.507 4.977 4.470 -0.000 0.000 0.284 146 S C 0.122 174.647 174.600 -0.124 0.000 1.331 146 S CA 0.507 58.601 58.200 -0.178 0.000 1.047 146 S CB 1.247 64.320 63.200 -0.212 0.000 0.859 146 S HN 0.701 nan 8.310 nan 0.000 0.514 147 I N 1.663 122.186 120.570 -0.078 0.000 2.607 147 I HA 0.661 4.831 4.170 -0.000 0.000 0.290 147 I C -0.925 175.187 176.117 -0.008 0.000 1.129 147 I CA -0.508 60.774 61.300 -0.030 0.000 1.042 147 I CB 1.291 39.282 38.000 -0.015 0.000 1.242 147 I HN 0.721 nan 8.210 nan 0.000 0.421 148 A N 6.141 128.967 122.820 0.010 0.000 2.539 148 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 148 A C -1.585 176.006 177.584 0.012 0.000 1.073 148 A CA -0.635 51.400 52.037 -0.002 0.000 0.700 148 A CB 1.601 20.568 19.000 -0.054 0.000 1.296 148 A HN 0.667 nan 8.150 nan 0.000 0.405 149 D N 1.568 121.940 120.400 -0.046 0.000 2.425 149 D HA 0.473 5.113 4.640 -0.000 0.000 0.240 149 D C -0.703 175.448 176.300 -0.247 0.000 1.080 149 D CA -0.287 53.596 54.000 -0.194 0.000 0.836 149 D CB 1.441 42.023 40.800 -0.364 0.000 1.125 149 D HN 0.277 nan 8.370 nan 0.000 0.525 150 E N 2.436 122.470 120.200 -0.275 0.000 2.313 150 E HA 0.231 4.580 4.350 -0.000 0.000 0.276 150 E C -1.466 174.937 176.600 -0.328 0.000 1.031 150 E CA -1.702 54.503 56.400 -0.325 0.000 0.857 150 E CB 1.559 31.025 29.700 -0.390 0.000 1.040 150 E HN 0.303 nan 8.360 nan 0.000 0.408 151 P HA 0.019 nan 4.420 nan 0.000 0.245 151 P C 0.064 177.225 177.300 -0.232 0.000 1.203 151 P CA 1.147 64.041 63.100 -0.343 0.000 0.792 151 P CB 0.445 31.870 31.700 -0.458 0.000 0.997 152 H N -1.629 117.282 119.070 -0.266 0.000 2.258 152 H HA 0.293 4.849 4.556 -0.000 0.000 0.250 152 H C 0.166 175.363 175.328 -0.218 0.000 0.908 152 H CA -0.107 55.751 56.048 -0.318 0.000 1.096 152 H CB 0.582 30.005 29.762 -0.564 0.000 1.422 152 H HN 0.048 nan 8.280 nan 0.000 0.469 153 F N -0.707 119.111 119.950 -0.220 0.000 2.703 153 F HA 0.593 5.120 4.527 -0.000 0.000 0.308 153 F C -2.151 173.578 175.800 -0.118 0.000 1.126 153 F CA -1.365 56.535 58.000 -0.165 0.000 0.959 153 F CB 1.101 39.984 39.000 -0.195 0.000 1.297 153 F HN -0.315 nan 8.300 nan 0.000 0.441 154 V N 2.555 122.498 119.914 0.048 0.000 2.588 154 V HA 0.781 4.901 4.120 -0.000 0.000 0.304 154 V C -0.858 175.291 176.094 0.091 0.000 1.042 154 V CA -0.839 61.450 62.300 -0.018 0.000 0.877 154 V CB 1.709 33.504 31.823 -0.046 0.000 0.996 154 V HN 0.835 nan 8.190 nan 0.000 0.425 155 V N 5.683 125.644 119.914 0.077 0.000 2.680 155 V HA 0.774 4.894 4.120 -0.000 0.000 0.309 155 V C -0.256 175.858 176.094 0.034 0.000 1.052 155 V CA -0.489 61.860 62.300 0.082 0.000 0.908 155 V CB 1.813 33.709 31.823 0.122 0.000 1.001 155 V HN 0.988 nan 8.190 nan 0.000 0.431 156 M N 1.944 121.559 119.600 0.024 0.000 2.562 156 M HA 0.801 5.281 4.480 -0.000 0.000 0.281 156 M C -0.300 176.005 176.300 0.008 0.000 1.195 156 M CA -0.253 55.052 55.300 0.008 0.000 0.888 156 M CB 2.123 34.711 32.600 -0.020 0.000 1.731 156 M HN 1.396 nan 8.290 nan 0.000 0.493 157 G N 0.620 109.431 108.800 0.017 0.000 2.862 157 G HA2 0.431 4.391 3.960 -0.000 0.000 0.686 157 G HA3 0.431 4.391 3.960 -0.000 0.000 0.686 157 G C 0.192 175.109 174.900 0.029 0.000 1.134 157 G CA 0.086 45.200 45.100 0.023 0.000 0.791 157 G HN 2.738 nan 8.290 nan 0.000 0.592 158 G N 0.689 109.508 108.800 0.032 0.000 2.569 158 G HA2 0.200 4.159 3.960 -0.000 0.000 0.259 158 G HA3 0.200 4.159 3.960 -0.000 0.000 0.259 158 G C 0.323 175.241 174.900 0.029 0.000 1.263 158 G CA 0.702 45.820 45.100 0.030 0.000 0.928 158 G HN 2.171 nan 8.290 nan 0.000 0.572 159 T N 1.036 115.606 114.554 0.027 0.000 2.728 159 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 159 T C 1.724 176.443 174.700 0.030 0.000 0.940 159 T CA 0.728 62.844 62.100 0.027 0.000 1.013 159 T CB 1.194 70.076 68.868 0.024 0.000 0.912 159 T HN 1.176 nan 8.240 nan 0.000 0.484 160 T N 1.075 115.650 114.554 0.034 0.000 2.939 160 T HA -0.023 4.327 4.350 -0.000 0.000 0.254 160 T C 1.633 176.360 174.700 0.045 0.000 1.041 160 T CA 0.274 62.399 62.100 0.042 0.000 1.142 160 T CB -0.227 68.668 68.868 0.045 0.000 0.874 160 T HN 0.408 nan 8.240 nan 0.000 0.452 161 E N 2.777 123.001 120.200 0.039 0.000 2.149 161 E HA -0.144 4.206 4.350 -0.000 0.000 0.215 161 E C -0.259 176.362 176.600 0.036 0.000 1.055 161 E CA 2.367 58.790 56.400 0.038 0.000 0.870 161 E CB -1.656 28.061 29.700 0.030 0.000 0.764 161 E HN 0.522 nan 8.360 nan 0.000 0.463 162 P HA -0.067 nan 4.420 nan 0.000 0.216 162 P C 1.509 178.820 177.300 0.017 0.000 1.153 162 P CA 1.265 64.377 63.100 0.020 0.000 0.844 162 P CB -0.010 31.699 31.700 0.016 0.000 0.787 163 I N 0.130 120.713 120.570 0.022 0.000 2.226 163 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 163 I C 2.666 178.796 176.117 0.022 0.000 1.100 163 I CA 1.488 62.798 61.300 0.017 0.000 1.374 163 I CB -0.962 37.054 38.000 0.026 0.000 1.057 163 I HN -0.096 nan 8.210 nan 0.000 0.413 164 A N 0.795 123.654 122.820 0.066 0.000 1.873 164 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 164 A C 2.190 179.832 177.584 0.097 0.000 1.186 164 A CA 2.098 54.219 52.037 0.140 0.000 0.616 164 A CB -1.070 18.025 19.000 0.158 0.000 0.823 164 A HN 0.541 nan 8.150 nan 0.000 0.442 165 N N 0.046 118.781 118.700 0.059 0.000 2.069 165 N HA -0.161 4.578 4.740 -0.000 0.000 0.191 165 N C 1.965 177.474 175.510 -0.002 0.000 1.031 165 N CA 1.250 54.324 53.050 0.039 0.000 0.852 165 N CB -0.226 38.279 38.487 0.031 0.000 1.018 165 N HN 0.383 nan 8.380 nan 0.000 0.423 166 A N 1.330 124.136 122.820 -0.023 0.000 1.948 166 A HA -0.139 4.180 4.320 -0.000 0.000 0.220 166 A C 2.230 179.752 177.584 -0.103 0.000 1.177 166 A CA 1.101 53.108 52.037 -0.049 0.000 0.636 166 A CB -0.692 18.282 19.000 -0.044 0.000 0.815 166 A HN 0.360 nan 8.150 nan 0.000 0.449 167 L N -0.980 120.128 121.223 -0.192 0.000 2.109 167 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 167 L C 2.409 179.045 176.870 -0.390 0.000 1.086 167 L CA 1.178 55.757 54.840 -0.434 0.000 0.760 167 L CB -0.358 41.153 42.059 -0.914 0.000 0.910 167 L HN 0.324 nan 8.230 nan 0.000 0.437 168 K N 0.092 120.404 120.400 -0.147 0.000 2.293 168 K HA -0.239 4.081 4.320 -0.000 0.000 0.204 168 K C 1.579 178.206 176.600 0.045 0.000 1.045 168 K CA 1.600 57.930 56.287 0.072 0.000 0.933 168 K CB -0.012 32.568 32.500 0.133 0.000 0.736 168 K HN 0.504 nan 8.250 nan 0.000 0.463 169 E N -0.669 119.526 120.200 -0.010 0.000 2.207 169 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 169 E C 1.818 178.407 176.600 -0.020 0.000 0.914 169 E CA 0.586 56.986 56.400 0.000 0.000 0.914 169 E CB 0.181 29.878 29.700 -0.005 0.000 0.893 169 E HN 0.175 nan 8.360 nan 0.000 0.479 170 S N 0.555 116.222 115.700 -0.054 0.000 2.547 170 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 170 S C 0.643 175.202 174.600 -0.069 0.000 0.980 170 S CA 0.043 58.203 58.200 -0.066 0.000 0.941 170 S CB -0.503 62.651 63.200 -0.076 0.000 0.763 170 S HN 0.284 nan 8.310 nan 0.000 0.532 171 Y N 3.320 123.498 120.300 -0.204 0.000 2.754 171 Y HA 0.391 4.941 4.550 0.000 0.000 0.349 171 Y C 0.374 176.193 175.900 -0.135 0.000 1.179 171 Y CA -0.999 56.977 58.100 -0.207 0.000 1.538 171 Y CB -0.475 37.831 38.460 -0.256 0.000 1.200 171 Y HN 0.302 nan 8.280 nan 0.000 0.522 172 A N 7.033 129.503 122.820 -0.583 0.000 2.415 172 A HA 0.166 4.486 4.320 -0.000 0.000 0.309 172 A C 1.487 178.549 177.584 -0.870 0.000 1.356 172 A CA -0.405 51.311 52.037 -0.536 0.000 0.998 172 A CB -0.057 18.770 19.000 -0.288 0.000 1.145 172 A HN 0.928 nan 8.150 nan 0.000 0.545 173 E N 2.330 122.041 120.200 -0.815 0.000 2.113 173 E HA -0.253 4.097 4.350 -0.000 0.000 0.210 173 E C 0.319 176.709 176.600 -0.351 0.000 1.040 173 E CA 1.869 57.877 56.400 -0.654 0.000 0.847 173 E CB 0.137 29.691 29.700 -0.244 0.000 0.755 173 E HN 0.777 nan 8.360 nan 0.000 0.459 174 N N -0.385 118.180 118.700 -0.226 0.000 2.761 174 N HA 0.239 4.979 4.740 -0.000 0.000 0.317 174 N C -1.056 174.409 175.510 -0.074 0.000 1.546 174 N CA 0.260 53.246 53.050 -0.106 0.000 1.015 174 N CB 0.620 39.069 38.487 -0.064 0.000 1.343 174 N HN 0.187 nan 8.380 nan 0.000 0.504 175 A N -0.107 122.658 122.820 -0.092 0.000 2.429 175 A HA 0.341 4.660 4.320 -0.000 0.000 0.242 175 A C 0.698 178.331 177.584 0.082 0.000 1.088 175 A CA -0.195 51.817 52.037 -0.041 0.000 0.784 175 A CB 0.151 19.104 19.000 -0.078 0.000 1.038 175 A HN 0.421 nan 8.150 nan 0.000 0.501 176 S N -0.219 115.508 115.700 0.044 0.000 2.632 176 S HA 0.302 4.772 4.470 -0.000 0.000 0.271 176 S C 1.211 175.803 174.600 -0.014 0.000 1.260 176 S CA -0.282 57.965 58.200 0.078 0.000 1.010 176 S CB 0.511 63.724 63.200 0.022 0.000 0.965 176 S HN 1.054 nan 8.310 nan 0.000 0.534 177 L N 3.916 125.096 121.223 -0.072 0.000 1.978 177 L HA -0.087 4.253 4.340 -0.000 0.000 0.218 177 L C 2.790 179.501 176.870 -0.266 0.000 1.075 177 L CA 2.979 57.566 54.840 -0.421 0.000 0.767 177 L CB -1.636 40.281 42.059 -0.238 0.000 0.890 177 L HN 0.997 nan 8.230 nan 0.000 0.434 178 T N -1.878 112.595 114.554 -0.134 0.000 2.759 178 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 178 T C 1.511 176.157 174.700 -0.091 0.000 1.042 178 T CA 1.961 64.003 62.100 -0.096 0.000 1.140 178 T CB -0.413 68.421 68.868 -0.057 0.000 0.864 178 T HN 0.536 nan 8.240 nan 0.000 0.455 179 D N 0.697 121.047 120.400 -0.084 0.000 2.097 179 D HA 0.119 4.759 4.640 -0.000 0.000 0.197 179 D C 2.435 178.680 176.300 -0.091 0.000 0.984 179 D CA 1.300 55.255 54.000 -0.075 0.000 0.826 179 D CB -0.407 40.357 40.800 -0.061 0.000 0.973 179 D HN 0.514 nan 8.370 nan 0.000 0.460 180 A N 0.330 123.080 122.820 -0.118 0.000 1.898 180 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 180 A C 2.022 179.539 177.584 -0.112 0.000 1.181 180 A CA 0.866 52.834 52.037 -0.114 0.000 0.620 180 A CB -0.736 18.182 19.000 -0.137 0.000 0.819 180 A HN 0.248 nan 8.150 nan 0.000 0.442 181 L N 0.010 121.148 121.223 -0.141 0.000 1.989 181 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 181 L C 2.378 179.206 176.870 -0.069 0.000 1.071 181 L CA 2.673 57.451 54.840 -0.103 0.000 0.749 181 L CB -0.824 41.170 42.059 -0.108 0.000 0.890 181 L HN 0.431 nan 8.230 nan 0.000 0.431 182 R N -0.159 120.300 120.500 -0.068 0.000 2.115 182 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 182 R C 2.175 178.444 176.300 -0.051 0.000 1.133 182 R CA 2.514 58.582 56.100 -0.053 0.000 0.935 182 R CB -0.692 29.576 30.300 -0.053 0.000 0.853 182 R HN 0.456 nan 8.270 nan 0.000 0.433 183 I N 0.640 121.174 120.570 -0.060 0.000 2.151 183 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 183 I C 2.383 178.466 176.117 -0.057 0.000 1.080 183 I CA 1.814 63.077 61.300 -0.062 0.000 1.339 183 I CB -1.749 36.208 38.000 -0.072 0.000 1.039 183 I HN 0.407 nan 8.210 nan 0.000 0.409 184 A N 0.829 123.619 122.820 -0.050 0.000 1.845 184 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 184 A C 2.520 180.088 177.584 -0.027 0.000 1.195 184 A CA 2.291 54.306 52.037 -0.037 0.000 0.616 184 A CB -1.133 17.851 19.000 -0.027 0.000 0.832 184 A HN 0.234 nan 8.150 nan 0.000 0.443 185 V N 0.103 120.002 119.914 -0.024 0.000 2.324 185 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 185 V C 3.028 179.112 176.094 -0.017 0.000 1.060 185 V CA 2.167 64.458 62.300 -0.015 0.000 1.042 185 V CB -1.516 30.297 31.823 -0.016 0.000 0.650 185 V HN 0.638 nan 8.190 nan 0.000 0.450 186 A N 0.157 122.962 122.820 -0.025 0.000 1.877 186 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 186 A C 2.438 180.006 177.584 -0.026 0.000 1.186 186 A CA 2.072 54.094 52.037 -0.025 0.000 0.620 186 A CB -0.897 18.085 19.000 -0.030 0.000 0.822 186 A HN 0.606 nan 8.150 nan 0.000 0.443 187 A N -0.731 122.068 122.820 -0.036 0.000 2.024 187 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 187 A C 2.184 179.755 177.584 -0.023 0.000 1.164 187 A CA 1.504 53.516 52.037 -0.042 0.000 0.643 187 A CB -0.493 18.462 19.000 -0.074 0.000 0.806 187 A HN 0.544 nan 8.150 nan 0.000 0.451 188 L N -1.148 120.068 121.223 -0.013 0.000 2.095 188 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 188 L C 2.673 179.545 176.870 0.003 0.000 1.080 188 L CA 0.872 55.713 54.840 0.001 0.000 0.759 188 L CB -0.255 41.808 42.059 0.007 0.000 0.914 188 L HN 0.320 nan 8.230 nan 0.000 0.439 189 R N -0.246 120.253 120.500 -0.001 0.000 2.211 189 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 189 R C 2.162 178.462 176.300 0.000 0.000 1.144 189 R CA 1.029 57.129 56.100 0.000 0.000 0.992 189 R CB -0.461 29.837 30.300 -0.003 0.000 0.869 189 R HN 0.443 nan 8.270 nan 0.000 0.462 190 A N 0.818 123.637 122.820 -0.002 0.000 2.024 190 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 190 A C 1.441 179.028 177.584 0.005 0.000 1.164 190 A CA 1.503 53.539 52.037 -0.001 0.000 0.643 190 A CB -0.205 18.791 19.000 -0.006 0.000 0.806 190 A HN 0.364 nan 8.150 nan 0.000 0.451 191 G N -0.683 108.122 108.800 0.008 0.000 3.428 191 G HA2 0.496 4.456 3.960 -0.000 0.000 0.344 191 G HA3 0.496 4.456 3.960 -0.000 0.000 0.344 191 G C -0.443 174.464 174.900 0.013 0.000 1.256 191 G CA 0.617 45.725 45.100 0.013 0.000 1.209 191 G HN 0.455 nan 8.290 nan 0.000 0.470 204 G N 0.995 109.798 108.800 0.005 0.000 2.323 204 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.292 204 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.292 204 G C -0.059 174.843 174.900 0.003 0.000 1.040 204 G CA 0.284 45.387 45.100 0.004 0.000 0.942 204 G HN 0.687 nan 8.290 nan 0.000 0.506 205 V N -0.300 119.617 119.914 0.005 0.000 3.295 205 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 205 V C 1.833 177.929 176.094 0.004 0.000 1.068 205 V CA 0.150 62.452 62.300 0.003 0.000 1.062 205 V CB 1.395 33.220 31.823 0.003 0.000 1.162 205 V HN 1.050 nan 8.190 nan 0.000 0.456 206 A N 0.751 123.572 122.820 0.003 0.000 2.247 206 A HA 0.047 4.367 4.320 -0.000 0.000 0.205 206 A C 1.311 178.900 177.584 0.008 0.000 1.261 206 A CA 1.030 53.069 52.037 0.003 0.000 0.853 206 A CB -0.532 18.468 19.000 0.000 0.000 0.793 206 A HN 0.627 nan 8.150 nan 0.000 0.487 207 S N 0.144 115.850 115.700 0.010 0.000 2.514 207 S HA 0.550 5.020 4.470 -0.000 0.000 0.179 207 S C -0.465 174.147 174.600 0.020 0.000 1.409 207 S CA -0.541 57.667 58.200 0.013 0.000 1.138 207 S CB -1.194 62.012 63.200 0.010 0.000 1.217 207 S HN 0.609 nan 8.310 nan 0.000 0.493 208 L N -0.568 120.671 121.223 0.025 0.000 2.828 208 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 208 L C -0.812 176.085 176.870 0.046 0.000 1.106 208 L CA -0.963 53.899 54.840 0.037 0.000 0.955 208 L CB 0.851 42.930 42.059 0.034 0.000 1.558 208 L HN 0.152 nan 8.230 nan 0.000 0.386 209 E N 0.081 120.319 120.200 0.062 0.000 2.158 209 E HA 0.765 5.115 4.350 -0.000 0.000 0.271 209 E C -1.801 174.852 176.600 0.089 0.000 0.911 209 E CA -0.703 55.745 56.400 0.078 0.000 0.767 209 E CB 1.894 31.656 29.700 0.103 0.000 1.120 209 E HN 0.547 nan 8.360 nan 0.000 0.405 210 V N 2.673 122.635 119.914 0.079 0.000 2.733 210 V HA 0.820 4.940 4.120 -0.000 0.000 0.306 210 V C -0.777 175.362 176.094 0.074 0.000 1.084 210 V CA -0.515 61.836 62.300 0.085 0.000 0.905 210 V CB 1.544 33.392 31.823 0.041 0.000 1.010 210 V HN 0.821 nan 8.190 nan 0.000 0.424 211 A N 3.704 126.607 122.820 0.138 0.000 2.609 211 A HA 1.005 5.325 4.320 -0.000 0.000 0.291 211 A C -1.113 176.612 177.584 0.235 0.000 1.096 211 A CA -0.343 51.733 52.037 0.066 0.000 0.684 211 A CB 2.228 21.210 19.000 -0.030 0.000 1.282 211 A HN 1.765 nan 8.150 nan 0.000 0.412 212 V N -1.840 118.164 119.914 0.151 0.000 3.102 212 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 212 V C -1.292 175.043 176.094 0.401 0.000 1.135 212 V CA -0.936 61.550 62.300 0.311 0.000 1.022 212 V CB 1.722 33.680 31.823 0.225 0.000 1.056 212 V HN 0.730 nan 8.190 nan 0.000 0.436 213 L N 2.513 124.000 121.223 0.440 0.000 2.314 213 L HA 0.477 4.816 4.340 -0.000 0.000 0.275 213 L C -0.048 176.973 176.870 0.252 0.000 1.068 213 L CA 0.278 55.352 54.840 0.390 0.000 0.894 213 L CB 0.048 42.341 42.059 0.390 0.000 1.275 213 L HN 0.864 nan 8.230 nan 0.000 0.432 214 D N 2.302 122.829 120.400 0.212 0.000 2.416 214 D HA 0.188 4.828 4.640 -0.000 0.000 0.240 214 D C 1.344 177.715 176.300 0.117 0.000 1.250 214 D CA 0.315 54.407 54.000 0.153 0.000 0.967 214 D CB 1.092 41.969 40.800 0.128 0.000 1.059 214 D HN 0.557 nan 8.370 nan 0.000 0.512 215 A N 4.183 127.054 122.820 0.085 0.000 2.032 215 A HA -0.302 4.018 4.320 -0.000 0.000 0.221 215 A C 2.050 179.723 177.584 0.148 0.000 1.165 215 A CA 1.675 53.771 52.037 0.099 0.000 0.645 215 A CB -0.568 18.458 19.000 0.044 0.000 0.807 215 A HN 0.630 nan 8.150 nan 0.000 0.453 216 N N -0.346 118.431 118.700 0.128 0.000 2.223 216 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 216 N C 0.722 176.323 175.510 0.151 0.000 1.016 216 N CA 0.388 53.546 53.050 0.180 0.000 0.863 216 N CB -0.205 38.357 38.487 0.124 0.000 0.983 216 N HN 0.310 nan 8.380 nan 0.000 0.429 217 R N 0.962 121.492 120.500 0.050 0.000 2.585 217 R HA -0.023 4.317 4.340 -0.000 0.000 0.275 217 R C -1.597 174.546 176.300 -0.260 0.000 1.018 217 R CA -0.847 55.206 56.100 -0.077 0.000 1.072 217 R CB -0.049 30.241 30.300 -0.017 0.000 0.953 217 R HN 0.265 nan 8.270 nan 0.000 0.419 218 P HA -0.163 nan 4.420 nan 0.000 0.208 218 P C 1.040 178.168 177.300 -0.287 0.000 1.189 218 P CA 1.347 64.002 63.100 -0.742 0.000 0.931 218 P CB 0.173 31.572 31.700 -0.502 0.000 0.783 219 R N -1.406 118.991 120.500 -0.171 0.000 1.921 219 R HA 0.197 4.537 4.340 -0.000 0.000 0.190 219 R C 0.754 177.005 176.300 -0.080 0.000 1.595 219 R CA -0.074 55.963 56.100 -0.105 0.000 1.236 219 R CB 0.072 30.315 30.300 -0.095 0.000 1.010 219 R HN -0.137 nan 8.270 nan 0.000 0.482 220 R N 1.426 121.887 120.500 -0.064 0.000 2.357 220 R HA 0.098 4.437 4.340 -0.000 0.000 0.330 220 R C -0.292 176.037 176.300 0.048 0.000 1.102 220 R CA 0.166 56.255 56.100 -0.019 0.000 0.974 220 R CB 1.054 31.349 30.300 -0.008 0.000 1.002 220 R HN 0.416 nan 8.270 nan 0.000 0.463 221 A N 4.350 127.222 122.820 0.087 0.000 2.346 221 A HA 0.038 4.358 4.320 -0.000 0.000 0.242 221 A C -0.254 177.494 177.584 0.273 0.000 1.323 221 A CA 0.011 52.133 52.037 0.143 0.000 0.940 221 A CB -0.158 18.924 19.000 0.138 0.000 0.943 221 A HN 0.526 nan 8.150 nan 0.000 0.501 222 F N 0.126 120.114 119.950 0.063 0.000 2.508 222 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 222 F C 0.086 175.929 175.800 0.073 0.000 1.090 222 F CA -1.404 56.651 58.000 0.091 0.000 0.945 222 F CB 1.305 40.351 39.000 0.078 0.000 1.156 222 F HN 0.160 nan 8.300 nan 0.000 0.463 223 R N 5.398 125.588 120.500 -0.516 0.000 2.522 223 R HA 0.353 4.693 4.340 -0.000 0.000 0.273 223 R C -1.455 174.511 176.300 -0.558 0.000 1.133 223 R CA -0.701 55.148 56.100 -0.418 0.000 0.969 223 R CB 1.474 31.689 30.300 -0.143 0.000 1.235 223 R HN 0.836 nan 8.270 nan 0.000 0.433 224 R N 3.536 123.752 120.500 -0.473 0.000 2.410 224 R HA 0.311 4.651 4.340 -0.000 0.000 0.288 224 R C -0.091 176.125 176.300 -0.141 0.000 1.051 224 R CA -0.732 55.190 56.100 -0.297 0.000 1.021 224 R CB 0.754 30.942 30.300 -0.187 0.000 1.032 224 R HN 0.295 nan 8.270 nan 0.000 0.481 225 I N 2.082 122.604 120.570 -0.081 0.000 2.308 225 I HA -0.015 4.155 4.170 -0.000 0.000 0.293 225 I C 1.222 177.323 176.117 -0.027 0.000 1.078 225 I CA 0.561 61.834 61.300 -0.045 0.000 1.292 225 I CB 1.101 39.083 38.000 -0.031 0.000 1.423 225 I HN 0.607 nan 8.210 nan 0.000 0.493 226 T N 3.886 118.424 114.554 -0.026 0.000 2.589 226 T HA 0.122 4.471 4.350 -0.000 0.000 0.342 226 T C 1.509 176.204 174.700 -0.008 0.000 1.044 226 T CA 0.532 62.623 62.100 -0.015 0.000 1.020 226 T CB 0.491 69.350 68.868 -0.015 0.000 1.070 226 T HN 0.754 nan 8.240 nan 0.000 0.524 227 G N 0.052 108.850 108.800 -0.004 0.000 2.395 227 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 227 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 227 G C 1.961 176.858 174.900 -0.005 0.000 1.177 227 G CA 0.992 46.091 45.100 -0.002 0.000 0.794 227 G HN 0.804 nan 8.290 nan 0.000 0.532 228 S N 1.497 117.193 115.700 -0.006 0.000 2.345 228 S HA 0.158 4.627 4.470 -0.000 0.000 0.219 228 S C 2.644 177.239 174.600 -0.009 0.000 1.031 228 S CA 1.473 59.669 58.200 -0.007 0.000 0.984 228 S CB -0.704 62.492 63.200 -0.006 0.000 0.874 228 S HN 0.532 nan 8.310 nan 0.000 0.451 229 A N 1.856 124.669 122.820 -0.011 0.000 1.972 229 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 229 A C 2.237 179.811 177.584 -0.016 0.000 1.169 229 A CA 1.256 53.285 52.037 -0.013 0.000 0.635 229 A CB -0.908 18.083 19.000 -0.015 0.000 0.810 229 A HN 0.575 nan 8.150 nan 0.000 0.446 230 L N -0.806 120.408 121.223 -0.016 0.000 2.013 230 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 230 L C 2.661 179.520 176.870 -0.017 0.000 1.073 230 L CA 2.001 56.830 54.840 -0.017 0.000 0.753 230 L CB -0.372 41.680 42.059 -0.011 0.000 0.890 230 L HN 0.362 nan 8.230 nan 0.000 0.432 231 Q N -0.084 119.708 119.800 -0.013 0.000 2.133 231 Q HA -0.273 4.067 4.340 -0.000 0.000 0.208 231 Q C 2.288 178.279 176.000 -0.015 0.000 0.991 231 Q CA 1.922 57.717 55.803 -0.013 0.000 0.867 231 Q CB -0.578 28.154 28.738 -0.010 0.000 0.911 231 Q HN 0.745 nan 8.270 nan 0.000 0.417 232 A N -0.051 122.760 122.820 -0.016 0.000 2.032 232 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 232 A C 1.809 179.381 177.584 -0.021 0.000 1.165 232 A CA 1.402 53.429 52.037 -0.016 0.000 0.645 232 A CB -0.196 18.795 19.000 -0.015 0.000 0.807 232 A HN 0.303 nan 8.150 nan 0.000 0.453 233 L N -1.936 119.271 121.223 -0.027 0.000 2.672 233 L HA 0.334 4.674 4.340 -0.000 0.000 0.236 233 L C 0.562 177.410 176.870 -0.037 0.000 1.092 233 L CA -0.094 54.724 54.840 -0.036 0.000 0.887 233 L CB -0.393 41.636 42.059 -0.049 0.000 1.168 233 L HN 0.302 nan 8.230 nan 0.000 0.502 234 L N 0.377 121.582 121.223 -0.029 0.000 2.483 234 L HA 0.114 4.454 4.340 -0.000 0.000 0.276 234 L C 0.204 177.059 176.870 -0.025 0.000 1.213 234 L CA 0.347 55.172 54.840 -0.026 0.000 0.843 234 L CB 0.771 42.819 42.059 -0.018 0.000 1.107 234 L HN -0.130 nan 8.230 nan 0.000 0.487 235 V N 4.762 124.661 119.914 -0.025 0.000 2.498 235 V HA 0.207 4.327 4.120 -0.000 0.000 0.279 235 V C -0.056 176.027 176.094 -0.018 0.000 1.048 235 V CA -0.571 61.714 62.300 -0.024 0.000 0.967 235 V CB 1.196 33.003 31.823 -0.027 0.000 0.988 235 V HN 0.955 nan 8.190 nan 0.000 0.473 236 D N 4.264 124.654 120.400 -0.017 0.000 2.372 236 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 236 D C 0.120 176.413 176.300 -0.013 0.000 1.121 236 D CA 0.206 54.197 54.000 -0.013 0.000 0.898 236 D CB 0.958 41.750 40.800 -0.013 0.000 1.202 236 D HN 0.841 nan 8.370 nan 0.000 0.428 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481