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 2xua_1_H DATA FIRST_RESID 5 DATA SEQUENCE PYAAVNGTEL HYRIDGERHG NAPWIVLSNS LGTDLSXWAP QVAALSKHFR DATA SEQUENCE VLRYDTRGHG HSEAPKGPYT IEQLTGDVLG LXDTLKIARA NFCGLSXGGL DATA SEQUENCE TGVALAARHA DRIERVALCN TAARIGSPEV WVPRAVKART EGXHALADAV DATA SEQUENCE LPRWFTADYX EREPVVLAXI RDVFVHTDKE GYASNCEAID AADLRPEAPG DATA SEQUENCE IKVPALVISG THDLAATPAQ GRELAQAIAG ARYVELDASH ISNIERADAF DATA SEQUENCE TKTVVDFLTE 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 176.807 177.300 -0.821 0.000 1.155 5 P CA 0.000 62.762 63.100 -0.563 0.000 0.800 5 P CB 0.000 31.048 31.700 -1.087 0.000 0.726 6 Y N 0.489 120.782 120.300 -0.012 0.000 2.524 6 Y HA 0.809 5.199 4.550 -0.266 0.000 0.347 6 Y C -0.117 175.981 175.900 0.331 0.000 1.005 6 Y CA -0.927 57.290 58.100 0.196 0.000 1.025 6 Y CB 2.634 41.179 38.460 0.142 0.000 1.275 6 Y HN 0.533 nan 8.280 nan 0.000 0.460 7 A N 1.380 124.469 122.820 0.448 0.000 2.356 7 A HA 0.831 4.992 4.320 -0.266 0.000 0.310 7 A C -0.991 176.693 177.584 0.167 0.000 1.075 7 A CA -0.730 51.457 52.037 0.250 0.000 0.746 7 A CB 0.709 19.767 19.000 0.096 0.000 1.221 7 A HN 0.891 nan 8.150 nan 0.000 0.443 8 A N 1.669 124.557 122.820 0.114 0.000 2.350 8 A HA 0.554 4.714 4.320 -0.266 0.000 0.293 8 A C -0.167 177.431 177.584 0.023 0.000 1.231 8 A CA -0.133 51.945 52.037 0.069 0.000 0.883 8 A CB -0.134 18.899 19.000 0.054 0.000 1.133 8 A HN 2.072 nan 8.150 nan 0.000 0.533 9 V N 3.461 123.379 119.914 0.006 0.000 2.851 9 V HA 0.567 4.527 4.120 -0.266 0.000 0.307 9 V C 0.139 176.209 176.094 -0.040 0.000 1.129 9 V CA -0.318 61.961 62.300 -0.035 0.000 0.932 9 V CB 1.633 33.413 31.823 -0.072 0.000 1.024 9 V HN 1.136 nan 8.190 nan 0.000 0.426 10 N N 4.225 122.895 118.700 -0.049 0.000 2.735 10 N HA -0.154 4.426 4.740 -0.266 0.000 0.248 10 N C 0.902 176.390 175.510 -0.036 0.000 1.083 10 N CA 2.015 55.035 53.050 -0.050 0.000 0.703 10 N CB -1.149 37.296 38.487 -0.071 0.000 1.005 10 N HN 2.367 nan 8.380 nan 0.000 0.550 11 G N -2.469 106.318 108.800 -0.022 0.000 2.179 11 G HA2 -0.307 3.493 3.960 -0.266 0.000 0.257 11 G HA3 -0.307 3.493 3.960 -0.266 0.000 0.257 11 G C 0.302 175.197 174.900 -0.008 0.000 1.010 11 G CA 1.258 46.351 45.100 -0.011 0.000 0.736 11 G HN 1.041 nan 8.290 nan 0.000 0.513 12 T N -2.405 112.145 114.554 -0.006 0.000 2.669 12 T HA 0.719 4.910 4.350 -0.266 0.000 0.283 12 T C -0.800 173.928 174.700 0.047 0.000 1.019 12 T CA -0.424 61.683 62.100 0.012 0.000 1.039 12 T CB 2.606 71.472 68.868 -0.003 0.000 1.374 12 T HN 0.304 nan 8.240 nan 0.000 0.523 13 E N 0.413 120.664 120.200 0.086 0.000 2.191 13 E HA 0.573 4.764 4.350 -0.266 0.000 0.263 13 E C -1.579 175.161 176.600 0.232 0.000 0.881 13 E CA -0.660 55.832 56.400 0.153 0.000 0.757 13 E CB 0.872 30.657 29.700 0.141 0.000 1.147 13 E HN 0.462 nan 8.360 nan 0.000 0.414 14 L N 3.712 125.097 121.223 0.269 0.000 2.322 14 L HA 0.378 4.559 4.340 -0.266 0.000 0.281 14 L C -0.192 176.905 176.870 0.379 0.000 1.014 14 L CA -1.212 53.818 54.840 0.317 0.000 0.815 14 L CB 1.301 43.503 42.059 0.239 0.000 1.247 14 L HN 0.603 nan 8.230 nan 0.000 0.421 15 H N 3.128 122.329 119.070 0.219 0.000 2.803 15 H HA 0.327 4.724 4.556 -0.265 0.000 0.330 15 H C -1.141 174.205 175.328 0.029 0.000 1.057 15 H CA -0.154 55.794 56.048 -0.167 0.000 1.458 15 H CB 0.396 30.096 29.762 -0.103 0.000 1.470 15 H HN 0.409 nan 8.280 nan 0.000 0.560 16 Y N 1.897 121.873 120.300 -0.540 0.000 2.638 16 Y HA 0.667 5.061 4.550 -0.261 0.000 0.339 16 Y C -1.089 174.560 175.900 -0.419 0.000 1.084 16 Y CA -1.561 56.313 58.100 -0.376 0.000 1.068 16 Y CB 1.382 39.763 38.460 -0.131 0.000 1.294 16 Y HN 0.684 nan 8.280 nan 0.000 0.480 17 R N 1.843 122.320 120.500 -0.038 0.000 2.548 17 R HA 0.668 4.849 4.340 -0.266 0.000 0.280 17 R C -2.267 174.116 176.300 0.137 0.000 1.061 17 R CA -0.548 55.528 56.100 -0.040 0.000 0.915 17 R CB 1.649 31.898 30.300 -0.084 0.000 1.210 17 R HN 0.911 nan 8.270 nan 0.000 0.442 18 I N 3.168 123.829 120.570 0.152 0.000 2.404 18 I HA 0.389 4.399 4.170 -0.266 0.000 0.293 18 I C -0.778 175.399 176.117 0.101 0.000 0.992 18 I CA -0.627 60.792 61.300 0.197 0.000 1.149 18 I CB 2.154 40.317 38.000 0.271 0.000 1.315 18 I HN 0.636 nan 8.210 nan 0.000 0.446 19 D N 3.153 123.599 120.400 0.077 0.000 2.477 19 D HA 0.776 5.257 4.640 -0.266 0.000 0.234 19 D C -0.104 176.176 176.300 -0.033 0.000 1.048 19 D CA -0.020 53.994 54.000 0.023 0.000 0.959 19 D CB 1.981 42.798 40.800 0.030 0.000 1.408 19 D HN 0.847 nan 8.370 nan 0.000 0.496 20 G N 0.337 109.105 108.800 -0.053 0.000 2.756 20 G HA2 -0.102 3.698 3.960 -0.266 0.000 0.678 20 G HA3 -0.102 3.698 3.960 -0.266 0.000 0.678 20 G C -0.780 174.047 174.900 -0.122 0.000 1.349 20 G CA -0.902 44.136 45.100 -0.103 0.000 0.847 20 G HN 0.430 nan 8.290 nan 0.000 0.548 21 E N 0.056 120.171 120.200 -0.142 0.000 2.104 21 E HA 0.418 4.608 4.350 -0.266 0.000 0.278 21 E C 1.557 178.055 176.600 -0.170 0.000 1.127 21 E CA -0.308 56.024 56.400 -0.113 0.000 0.897 21 E CB 1.100 30.746 29.700 -0.090 0.000 1.043 21 E HN 0.646 nan 8.360 nan 0.000 0.410 22 R N 3.442 123.841 120.500 -0.167 0.000 2.189 22 R HA -0.081 4.099 4.340 -0.266 0.000 0.218 22 R C 0.377 176.448 176.300 -0.381 0.000 1.074 22 R CA 1.650 57.593 56.100 -0.262 0.000 0.991 22 R CB -0.082 30.133 30.300 -0.142 0.000 0.883 22 R HN 0.457 nan 8.270 nan 0.000 0.457 23 H N -0.343 118.730 119.070 0.005 0.000 2.517 23 H HA 0.357 4.753 4.556 -0.267 0.000 0.282 23 H C 0.501 175.812 175.328 -0.027 0.000 1.023 23 H CA 0.341 56.397 56.048 0.013 0.000 1.169 23 H CB 0.076 29.855 29.762 0.029 0.000 1.454 23 H HN 0.376 nan 8.280 nan 0.000 0.556 24 G N 0.836 109.621 108.800 -0.026 0.000 2.553 24 G HA2 -0.022 3.778 3.960 -0.266 0.000 0.278 24 G HA3 -0.022 3.778 3.960 -0.266 0.000 0.278 24 G C 0.824 175.678 174.900 -0.076 0.000 1.349 24 G CA -0.333 44.730 45.100 -0.061 0.000 1.037 24 G HN 0.540 nan 8.290 nan 0.000 0.508 25 N N -1.456 117.192 118.700 -0.086 0.000 2.187 25 N HA 0.415 4.996 4.740 -0.266 0.000 0.212 25 N C 0.621 176.068 175.510 -0.104 0.000 1.152 25 N CA -0.026 52.983 53.050 -0.068 0.000 0.872 25 N CB 0.660 39.125 38.487 -0.037 0.000 1.025 25 N HN 0.541 nan 8.380 nan 0.000 0.514 26 A N 1.572 124.288 122.820 -0.173 0.000 2.386 26 A HA 0.410 4.570 4.320 -0.266 0.000 0.248 26 A C -2.205 175.285 177.584 -0.158 0.000 1.082 26 A CA -1.209 50.718 52.037 -0.183 0.000 0.789 26 A CB -0.056 18.800 19.000 -0.240 0.000 1.025 26 A HN 0.193 nan 8.150 nan 0.000 0.490 27 P HA 0.048 nan 4.420 nan 0.000 0.268 27 P C -0.840 176.571 177.300 0.186 0.000 1.208 27 P CA 0.100 63.283 63.100 0.138 0.000 0.777 27 P CB 0.303 32.177 31.700 0.289 0.000 0.875 28 W N 2.142 123.531 121.300 0.149 0.000 2.237 28 W HA 0.484 4.988 4.660 -0.260 0.000 0.335 28 W C 0.431 176.950 176.519 -0.001 0.000 1.230 28 W CA -0.063 57.331 57.345 0.082 0.000 1.253 28 W CB 0.609 30.077 29.460 0.014 0.000 1.129 28 W HN 0.196 nan 8.180 nan 0.000 0.590 29 I N 2.858 123.556 120.570 0.215 0.000 2.498 29 I HA 0.464 4.474 4.170 -0.266 0.000 0.290 29 I C -1.314 174.791 176.117 -0.019 0.000 1.032 29 I CA -0.892 60.353 61.300 -0.093 0.000 1.073 29 I CB 1.279 38.982 38.000 -0.495 0.000 1.251 29 I HN -0.001 nan 8.210 nan 0.000 0.426 30 V N 7.692 127.533 119.914 -0.121 0.000 2.459 30 V HA 0.471 4.431 4.120 -0.266 0.000 0.295 30 V C -0.071 175.711 176.094 -0.519 0.000 1.029 30 V CA -0.566 61.627 62.300 -0.178 0.000 0.874 30 V CB 1.718 33.519 31.823 -0.036 0.000 0.985 30 V HN 0.537 nan 8.190 nan 0.000 0.438 31 L N 3.175 124.082 121.223 -0.526 0.000 2.331 31 L HA 0.695 4.875 4.340 -0.266 0.000 0.275 31 L C 0.038 176.564 176.870 -0.573 0.000 1.022 31 L CA -0.214 54.073 54.840 -0.922 0.000 0.812 31 L CB 2.000 43.239 42.059 -1.368 0.000 1.257 31 L HN 0.659 nan 8.230 nan 0.000 0.435 32 S N 1.548 116.978 115.700 -0.450 0.000 2.557 32 S HA 0.464 4.774 4.470 -0.266 0.000 0.291 32 S C -0.683 174.023 174.600 0.177 0.000 1.116 32 S CA -0.751 57.397 58.200 -0.087 0.000 0.992 32 S CB 1.114 64.393 63.200 0.133 0.000 1.028 32 S HN 0.701 nan 8.310 nan 0.000 0.484 33 N N 1.409 120.127 118.700 0.030 0.000 2.408 33 N HA 0.297 4.877 4.740 -0.266 0.000 0.260 33 N C -0.358 175.070 175.510 -0.136 0.000 1.242 33 N CA -0.567 52.468 53.050 -0.026 0.000 0.959 33 N CB 0.735 39.106 38.487 -0.193 0.000 1.201 33 N HN 0.466 nan 8.380 nan 0.000 0.511 34 S N 0.521 116.072 115.700 -0.249 0.000 2.592 34 S HA 0.144 4.455 4.470 -0.266 0.000 0.271 34 S C -0.125 174.411 174.600 -0.107 0.000 1.326 34 S CA -0.772 57.301 58.200 -0.213 0.000 1.024 34 S CB 0.303 63.233 63.200 -0.449 0.000 0.921 34 S HN 0.358 nan 8.310 nan 0.000 0.527 35 L N 4.416 125.677 121.223 0.063 0.000 2.615 35 L HA 0.322 4.502 4.340 -0.266 0.000 0.284 35 L C 1.360 178.597 176.870 0.612 0.000 1.237 35 L CA 1.969 56.983 54.840 0.290 0.000 0.905 35 L CB -0.422 41.798 42.059 0.267 0.000 1.149 35 L HN 0.980 nan 8.230 nan 0.000 0.499 36 G N 1.884 111.176 108.800 0.819 0.000 2.143 36 G HA2 -0.263 3.538 3.960 -0.266 0.000 0.248 36 G HA3 -0.263 3.538 3.960 -0.266 0.000 0.248 36 G C 0.269 175.570 174.900 0.669 0.000 0.991 36 G CA 0.596 46.120 45.100 0.707 0.000 0.689 36 G HN 1.160 nan 8.290 nan 0.000 0.522 37 T N -2.313 112.493 114.554 0.421 0.000 2.910 37 T HA 0.747 4.938 4.350 -0.266 0.000 0.287 37 T C -0.411 174.378 174.700 0.149 0.000 1.050 37 T CA 0.220 62.457 62.100 0.229 0.000 1.011 37 T CB 2.929 71.778 68.868 -0.033 0.000 1.195 37 T HN 0.570 nan 8.240 nan 0.000 0.540 38 D N -0.169 120.293 120.400 0.104 0.000 2.727 38 D HA 0.227 4.708 4.640 -0.266 0.000 0.264 38 D C 1.575 177.901 176.300 0.044 0.000 1.101 38 D CA -1.112 52.946 54.000 0.096 0.000 1.122 38 D CB 0.216 41.122 40.800 0.177 0.000 1.390 38 D HN 0.660 nan 8.370 nan 0.000 0.606 39 L N -0.958 120.317 121.223 0.087 0.000 2.549 39 L HA 0.077 4.258 4.340 -0.266 0.000 0.229 39 L C 0.739 177.682 176.870 0.122 0.000 1.158 39 L CA 0.510 55.415 54.840 0.108 0.000 0.842 39 L CB -1.168 40.937 42.059 0.076 0.000 0.952 39 L HN 0.381 nan 8.230 nan 0.000 0.452 43 A N 0.995 123.900 122.820 0.143 0.000 1.948 43 A HA -0.164 3.996 4.320 -0.266 0.000 0.220 43 A C -0.441 177.203 177.584 0.101 0.000 1.177 43 A CA 2.048 54.152 52.037 0.112 0.000 0.636 43 A CB -1.527 17.516 19.000 0.072 0.000 0.815 43 A HN 0.135 nan 8.150 nan 0.000 0.449 44 P HA -0.077 nan 4.420 nan 0.000 0.223 44 P C 1.050 178.422 177.300 0.119 0.000 1.151 44 P CA 1.044 64.191 63.100 0.077 0.000 0.787 44 P CB 0.061 31.784 31.700 0.039 0.000 0.788 45 Q N -1.469 118.433 119.800 0.170 0.000 2.424 45 Q HA 0.015 4.196 4.340 -0.266 0.000 0.204 45 Q C 1.906 177.997 176.000 0.151 0.000 0.933 45 Q CA 0.466 56.390 55.803 0.201 0.000 0.929 45 Q CB -0.868 28.048 28.738 0.296 0.000 1.037 45 Q HN 0.059 nan 8.270 nan 0.000 0.511 46 V N 0.456 120.447 119.914 0.129 0.000 2.343 46 V HA -0.295 3.665 4.120 -0.266 0.000 0.247 46 V C 2.127 178.269 176.094 0.080 0.000 1.051 46 V CA 1.882 64.239 62.300 0.095 0.000 1.036 46 V CB -1.031 30.843 31.823 0.086 0.000 0.654 46 V HN 0.423 nan 8.190 nan 0.000 0.451 47 A N 0.149 123.013 122.820 0.075 0.000 1.865 47 A HA -0.168 3.992 4.320 -0.266 0.000 0.217 47 A C 2.424 180.045 177.584 0.061 0.000 1.191 47 A CA 2.366 54.435 52.037 0.054 0.000 0.623 47 A CB -0.950 18.079 19.000 0.049 0.000 0.826 47 A HN 0.585 nan 8.150 nan 0.000 0.444 48 A N -0.775 122.104 122.820 0.099 0.000 1.969 48 A HA 0.048 4.209 4.320 -0.266 0.000 0.218 48 A C 2.163 179.866 177.584 0.199 0.000 1.169 48 A CA 1.423 53.542 52.037 0.136 0.000 0.635 48 A CB -0.499 18.597 19.000 0.161 0.000 0.810 48 A HN 0.470 nan 8.150 nan 0.000 0.445 49 L N -0.820 120.521 121.223 0.197 0.000 2.131 49 L HA -0.076 4.104 4.340 -0.266 0.000 0.206 49 L C 2.644 179.659 176.870 0.242 0.000 1.087 49 L CA 1.058 56.076 54.840 0.296 0.000 0.767 49 L CB -0.299 41.875 42.059 0.193 0.000 0.917 49 L HN 0.272 nan 8.230 nan 0.000 0.441 50 S N -0.227 115.531 115.700 0.098 0.000 2.440 50 S HA -0.157 4.153 4.470 -0.266 0.000 0.238 50 S C 1.864 176.410 174.600 -0.089 0.000 1.010 50 S CA 1.091 59.294 58.200 0.005 0.000 0.972 50 S CB -0.113 63.081 63.200 -0.011 0.000 0.774 50 S HN 0.360 nan 8.310 nan 0.000 0.501 51 K N 0.045 120.357 120.400 -0.146 0.000 2.155 51 K HA -0.003 4.157 4.320 -0.266 0.000 0.203 51 K C 1.360 177.593 176.600 -0.612 0.000 1.052 51 K CA 0.917 56.975 56.287 -0.382 0.000 0.948 51 K CB -0.102 32.110 32.500 -0.481 0.000 0.728 51 K HN 0.509 nan 8.250 nan 0.000 0.448 52 H N -1.738 117.187 119.070 -0.242 0.000 2.750 52 H HA 0.201 4.597 4.556 -0.266 0.000 0.263 52 H C -0.068 174.699 175.328 -0.934 0.000 0.964 52 H CA 0.272 55.958 56.048 -0.604 0.000 1.205 52 H CB 0.595 29.900 29.762 -0.760 0.000 1.454 52 H HN -0.046 nan 8.280 nan 0.000 0.503 53 F N 0.325 120.252 119.950 -0.038 0.000 2.613 53 F HA 0.432 4.800 4.527 -0.264 0.000 0.314 53 F C 0.219 175.880 175.800 -0.233 0.000 1.075 53 F CA -1.080 56.851 58.000 -0.114 0.000 0.945 53 F CB 1.481 40.450 39.000 -0.051 0.000 1.310 53 F HN -0.376 nan 8.300 nan 0.000 0.467 54 R N 0.994 121.353 120.500 -0.235 0.000 2.265 54 R HA 0.618 4.799 4.340 -0.266 0.000 0.314 54 R C -1.323 174.847 176.300 -0.217 0.000 1.053 54 R CA -0.583 55.176 56.100 -0.569 0.000 0.931 54 R CB 1.201 30.556 30.300 -1.575 0.000 1.024 54 R HN 0.343 nan 8.270 nan 0.000 0.457 55 V N 5.247 125.150 119.914 -0.018 0.000 2.370 55 V HA 0.262 4.223 4.120 -0.266 0.000 0.279 55 V C -0.550 175.718 176.094 0.290 0.000 1.029 55 V CA -0.807 61.579 62.300 0.143 0.000 0.870 55 V CB 1.375 33.233 31.823 0.058 0.000 0.984 55 V HN 0.465 nan 8.190 nan 0.000 0.451 56 L N 6.882 128.278 121.223 0.288 0.000 2.305 56 L HA 0.665 4.846 4.340 -0.266 0.000 0.284 56 L C -0.114 176.798 176.870 0.071 0.000 1.013 56 L CA 0.036 54.988 54.840 0.188 0.000 0.819 56 L CB 1.215 43.301 42.059 0.046 0.000 1.227 56 L HN 0.602 nan 8.230 nan 0.000 0.417 57 R N 4.013 124.572 120.500 0.097 0.000 2.832 57 R HA 0.735 4.915 4.340 -0.266 0.000 0.271 57 R C -1.632 174.783 176.300 0.192 0.000 0.996 57 R CA -0.723 55.424 56.100 0.078 0.000 0.977 57 R CB 2.232 32.557 30.300 0.043 0.000 1.168 57 R HN 0.719 nan 8.270 nan 0.000 0.482 58 Y N -2.246 118.052 120.300 -0.003 0.000 2.624 58 Y HA 0.400 4.792 4.550 -0.262 0.000 0.334 58 Y C -1.649 174.279 175.900 0.047 0.000 1.155 58 Y CA -1.477 56.622 58.100 -0.000 0.000 1.046 58 Y CB 1.296 39.767 38.460 0.018 0.000 1.316 58 Y HN 0.321 nan 8.280 nan 0.000 0.457 59 D N 2.130 122.563 120.400 0.054 0.000 2.316 59 D HA 0.240 4.720 4.640 -0.266 0.000 0.245 59 D C -0.327 176.043 176.300 0.117 0.000 1.171 59 D CA 0.010 54.045 54.000 0.059 0.000 0.856 59 D CB 1.638 42.592 40.800 0.257 0.000 1.090 59 D HN 0.649 nan 8.370 nan 0.000 0.476 60 T N 2.021 116.517 114.554 -0.098 0.000 2.937 60 T HA 0.016 4.206 4.350 -0.266 0.000 0.316 60 T C 0.862 175.719 174.700 0.262 0.000 1.079 60 T CA -0.249 61.911 62.100 0.100 0.000 1.131 60 T CB 0.286 69.078 68.868 -0.127 0.000 1.000 60 T HN 0.367 nan 8.240 nan 0.000 0.549 61 R N 1.284 121.911 120.500 0.211 0.000 2.697 61 R HA 0.320 4.501 4.340 -0.266 0.000 0.265 61 R C 1.281 177.755 176.300 0.291 0.000 1.009 61 R CA 0.256 56.429 56.100 0.121 0.000 1.099 61 R CB -0.454 29.727 30.300 -0.197 0.000 0.965 61 R HN 0.886 nan 8.270 nan 0.000 0.428 62 G N 0.583 109.533 108.800 0.250 0.000 2.179 62 G HA2 -0.285 3.516 3.960 -0.266 0.000 0.260 62 G HA3 -0.285 3.516 3.960 -0.266 0.000 0.260 62 G C -0.495 174.403 174.900 -0.004 0.000 0.977 62 G CA 0.722 45.954 45.100 0.220 0.000 0.641 62 G HN 0.854 nan 8.290 nan 0.000 0.533 63 H N -1.158 117.993 119.070 0.135 0.000 2.797 63 H HA 0.607 5.003 4.556 -0.265 0.000 0.372 63 H C 1.036 176.415 175.328 0.086 0.000 1.168 63 H CA 0.669 56.779 56.048 0.103 0.000 1.163 63 H CB 1.413 31.234 29.762 0.099 0.000 1.778 63 H HN 1.161 nan 8.280 nan 0.000 0.551 64 G N 0.561 109.457 108.800 0.160 0.000 2.591 64 G HA2 -0.333 3.468 3.960 -0.266 0.000 0.298 64 G HA3 -0.333 3.468 3.960 -0.266 0.000 0.298 64 G C 0.371 175.199 174.900 -0.121 0.000 1.195 64 G CA 0.549 45.699 45.100 0.083 0.000 0.989 64 G HN 0.774 nan 8.290 nan 0.000 0.551 65 H N 1.172 120.371 119.070 0.216 0.000 2.505 65 H HA 0.453 4.849 4.556 -0.267 0.000 0.286 65 H C 0.970 176.493 175.328 0.325 0.000 1.072 65 H CA 0.628 56.790 56.048 0.190 0.000 1.141 65 H CB 0.199 29.956 29.762 -0.009 0.000 1.550 65 H HN 0.276 nan 8.280 nan 0.000 0.547 66 S N 0.566 116.477 115.700 0.353 0.000 2.669 66 S HA 0.076 4.386 4.470 -0.266 0.000 0.270 66 S C 0.524 175.257 174.600 0.222 0.000 1.225 66 S CA -0.645 57.761 58.200 0.343 0.000 0.991 66 S CB 2.134 65.520 63.200 0.309 0.000 0.987 66 S HN 0.428 nan 8.310 nan 0.000 0.552 67 E N 0.391 120.703 120.200 0.185 0.000 2.398 67 E HA 0.329 4.519 4.350 -0.266 0.000 0.263 67 E C -0.782 175.889 176.600 0.118 0.000 1.046 67 E CA -0.456 56.016 56.400 0.120 0.000 0.908 67 E CB 0.509 30.265 29.700 0.093 0.000 0.963 67 E HN 0.601 nan 8.360 nan 0.000 0.431 68 A N 6.195 129.084 122.820 0.114 0.000 2.690 68 A HA 0.349 4.509 4.320 -0.266 0.000 0.342 68 A C -2.228 175.466 177.584 0.184 0.000 1.410 68 A CA -1.384 50.754 52.037 0.169 0.000 0.958 68 A CB 0.077 19.162 19.000 0.141 0.000 1.153 68 A HN 0.475 nan 8.150 nan 0.000 0.497 69 P HA 0.127 nan 4.420 nan 0.000 0.293 69 P C -0.233 177.233 177.300 0.277 0.000 1.298 69 P CA -0.555 62.637 63.100 0.153 0.000 0.757 69 P CB 0.501 32.238 31.700 0.061 0.000 1.262 70 K N -0.041 120.476 120.400 0.195 0.000 2.379 70 K HA 0.360 4.521 4.320 -0.266 0.000 0.284 70 K C 0.425 177.165 176.600 0.233 0.000 1.044 70 K CA -0.306 56.076 56.287 0.159 0.000 0.974 70 K CB -0.238 32.315 32.500 0.090 0.000 0.962 70 K HN 0.588 nan 8.250 nan 0.000 0.474 71 G N 4.051 112.897 108.800 0.077 0.000 2.535 71 G HA2 0.373 4.173 3.960 -0.266 0.000 0.303 71 G HA3 0.373 4.173 3.960 -0.266 0.000 0.303 71 G C -2.265 172.615 174.900 -0.034 0.000 1.237 71 G CA -1.240 43.806 45.100 -0.089 0.000 0.986 71 G HN 0.636 nan 8.290 nan 0.000 0.494 72 P HA 0.199 nan 4.420 nan 0.000 0.272 72 P C -1.252 176.062 177.300 0.023 0.000 1.240 72 P CA -0.078 62.951 63.100 -0.117 0.000 0.791 72 P CB 0.620 32.288 31.700 -0.054 0.000 0.978 73 Y N -0.806 119.480 120.300 -0.023 0.000 2.519 73 Y HA 0.545 4.936 4.550 -0.265 0.000 0.324 73 Y C 1.287 177.168 175.900 -0.031 0.000 1.214 73 Y CA -0.954 57.136 58.100 -0.017 0.000 1.260 73 Y CB 0.684 39.140 38.460 -0.008 0.000 1.311 73 Y HN 0.383 nan 8.280 nan 0.000 0.505 74 T N -2.379 112.272 114.554 0.161 0.000 2.916 74 T HA 0.359 4.550 4.350 -0.266 0.000 0.292 74 T C 0.523 175.249 174.700 0.043 0.000 1.055 74 T CA -0.668 61.471 62.100 0.065 0.000 1.009 74 T CB 1.435 70.328 68.868 0.042 0.000 1.118 74 T HN 0.431 nan 8.240 nan 0.000 0.497 75 I N 0.970 121.549 120.570 0.015 0.000 2.423 75 I HA -0.052 3.958 4.170 -0.266 0.000 0.254 75 I C 1.969 178.090 176.117 0.007 0.000 1.151 75 I CA 1.650 62.954 61.300 0.007 0.000 1.421 75 I CB -0.615 37.382 38.000 -0.005 0.000 1.079 75 I HN 0.799 nan 8.210 nan 0.000 0.431 76 E N -0.120 120.085 120.200 0.009 0.000 2.152 76 E HA -0.199 3.991 4.350 -0.266 0.000 0.192 76 E C 2.189 178.785 176.600 -0.007 0.000 0.983 76 E CA 1.034 57.439 56.400 0.008 0.000 0.818 76 E CB -0.256 29.450 29.700 0.011 0.000 0.758 76 E HN 0.589 nan 8.360 nan 0.000 0.467 77 Q N -0.056 119.740 119.800 -0.007 0.000 2.079 77 Q HA -0.052 4.128 4.340 -0.266 0.000 0.200 77 Q C 2.130 178.102 176.000 -0.047 0.000 0.974 77 Q CA 0.961 56.743 55.803 -0.035 0.000 0.840 77 Q CB -0.061 28.648 28.738 -0.049 0.000 0.898 77 Q HN 0.284 nan 8.270 nan 0.000 0.430 78 L N -0.263 120.949 121.223 -0.018 0.000 2.083 78 L HA -0.172 4.008 4.340 -0.266 0.000 0.209 78 L C 2.340 179.201 176.870 -0.015 0.000 1.083 78 L CA 1.156 56.000 54.840 0.007 0.000 0.752 78 L CB -0.616 41.471 42.059 0.047 0.000 0.899 78 L HN 0.235 nan 8.230 nan 0.000 0.433 79 T N -0.321 114.209 114.554 -0.040 0.000 2.777 79 T HA -0.094 4.096 4.350 -0.266 0.000 0.266 79 T C 1.850 176.454 174.700 -0.160 0.000 1.040 79 T CA 1.334 63.377 62.100 -0.096 0.000 1.141 79 T CB -0.460 68.374 68.868 -0.058 0.000 0.868 79 T HN 0.546 nan 8.240 nan 0.000 0.444 80 G N 1.283 110.011 108.800 -0.121 0.000 2.443 80 G HA2 -0.170 3.631 3.960 -0.266 0.000 0.219 80 G HA3 -0.170 3.631 3.960 -0.266 0.000 0.219 80 G C 1.231 176.040 174.900 -0.153 0.000 1.131 80 G CA 0.635 45.653 45.100 -0.137 0.000 0.775 80 G HN 0.356 nan 8.290 nan 0.000 0.547 81 D N 0.412 120.729 120.400 -0.137 0.000 2.097 81 D HA -0.102 4.379 4.640 -0.266 0.000 0.195 81 D C 2.766 178.897 176.300 -0.282 0.000 0.989 81 D CA 0.763 54.664 54.000 -0.165 0.000 0.827 81 D CB -0.430 40.310 40.800 -0.100 0.000 0.966 81 D HN 0.195 nan 8.370 nan 0.000 0.456 82 V N 0.947 120.684 119.914 -0.295 0.000 2.261 82 V HA -0.209 3.752 4.120 -0.266 0.000 0.246 82 V C 2.656 178.558 176.094 -0.320 0.000 1.047 82 V CA 1.161 63.242 62.300 -0.365 0.000 1.015 82 V CB -0.544 31.169 31.823 -0.183 0.000 0.642 82 V HN 0.190 nan 8.190 nan 0.000 0.446 83 L N 0.474 121.521 121.223 -0.294 0.000 2.042 83 L HA -0.130 4.051 4.340 -0.266 0.000 0.210 83 L C 2.647 179.372 176.870 -0.241 0.000 1.076 83 L CA 1.907 56.576 54.840 -0.285 0.000 0.749 83 L CB -1.230 40.628 42.059 -0.335 0.000 0.893 83 L HN 0.482 nan 8.230 nan 0.000 0.432 84 G N -0.097 108.574 108.800 -0.216 0.000 2.402 84 G HA2 -0.155 3.646 3.960 -0.266 0.000 0.216 84 G HA3 -0.155 3.646 3.960 -0.266 0.000 0.216 84 G C 0.836 175.605 174.900 -0.219 0.000 1.162 84 G CA 0.024 45.015 45.100 -0.182 0.000 0.777 84 G HN 0.064 nan 8.290 nan 0.000 0.539 88 T N 1.438 115.879 114.554 -0.189 0.000 2.720 88 T HA -0.064 4.127 4.350 -0.266 0.000 0.268 88 T C 1.861 176.451 174.700 -0.183 0.000 1.037 88 T CA 0.995 62.995 62.100 -0.167 0.000 1.144 88 T CB -0.174 68.581 68.868 -0.188 0.000 0.864 88 T HN 0.136 nan 8.240 nan 0.000 0.444 89 L N 0.182 121.238 121.223 -0.279 0.000 2.612 89 L HA 0.214 4.395 4.340 -0.266 0.000 0.230 89 L C 0.767 177.519 176.870 -0.197 0.000 1.140 89 L CA 0.211 54.884 54.840 -0.278 0.000 0.896 89 L CB -0.352 41.423 42.059 -0.473 0.000 1.065 89 L HN 0.240 nan 8.230 nan 0.000 0.447 90 K N -0.221 120.082 120.400 -0.161 0.000 3.209 90 K HA -0.189 3.971 4.320 -0.266 0.000 0.289 90 K C 0.000 176.522 176.600 -0.130 0.000 1.191 90 K CA 0.603 56.831 56.287 -0.099 0.000 0.851 90 K CB -1.773 30.718 32.500 -0.016 0.000 1.242 90 K HN 0.292 nan 8.250 nan 0.000 0.480 91 I N 0.634 121.032 120.570 -0.288 0.000 2.436 91 I HA 0.028 4.039 4.170 -0.266 0.000 0.289 91 I C 1.609 177.605 176.117 -0.202 0.000 1.083 91 I CA 0.215 61.283 61.300 -0.386 0.000 1.372 91 I CB 1.191 38.721 38.000 -0.782 0.000 1.408 91 I HN 0.287 nan 8.210 nan 0.000 0.516 92 A N 6.867 129.641 122.820 -0.076 0.000 1.997 92 A HA 0.169 4.329 4.320 -0.266 0.000 0.212 92 A C 1.120 178.688 177.584 -0.027 0.000 1.178 92 A CA 0.644 52.656 52.037 -0.040 0.000 0.698 92 A CB 0.227 19.229 19.000 0.004 0.000 0.842 92 A HN 0.732 nan 8.150 nan 0.000 0.458 93 R N -2.069 118.437 120.500 0.009 0.000 2.707 93 R HA 0.632 4.813 4.340 -0.266 0.000 0.272 93 R C -1.779 174.566 176.300 0.075 0.000 1.011 93 R CA 0.070 56.189 56.100 0.030 0.000 0.893 93 R CB 1.857 32.188 30.300 0.053 0.000 1.233 93 R HN 0.417 nan 8.270 nan 0.000 0.464 94 A N 2.320 125.183 122.820 0.072 0.000 2.594 94 A HA 0.451 4.611 4.320 -0.266 0.000 0.295 94 A C -1.509 176.133 177.584 0.096 0.000 1.071 94 A CA -0.977 51.134 52.037 0.122 0.000 0.685 94 A CB 1.460 20.517 19.000 0.096 0.000 1.285 94 A HN 0.844 nan 8.150 nan 0.000 0.405 95 N N -0.224 118.511 118.700 0.058 0.000 2.415 95 N HA 0.497 5.078 4.740 -0.266 0.000 0.248 95 N C -0.930 174.610 175.510 0.049 0.000 1.271 95 N CA 0.775 53.822 53.050 -0.004 0.000 0.913 95 N CB 0.411 38.771 38.487 -0.211 0.000 1.129 95 N HN 0.557 nan 8.380 nan 0.000 0.444 96 F N 0.671 120.565 119.950 -0.093 0.000 2.574 96 F HA 0.510 4.891 4.527 -0.244 0.000 0.313 96 F C -1.285 174.461 175.800 -0.090 0.000 1.130 96 F CA -0.932 57.015 58.000 -0.088 0.000 0.936 96 F CB 1.148 40.122 39.000 -0.043 0.000 1.219 96 F HN 0.503 nan 8.300 nan 0.000 0.445 97 C N 5.050 123.994 119.300 -0.593 0.000 2.432 97 C HA 0.922 5.222 4.460 -0.266 0.000 0.334 97 C C -0.357 174.304 174.990 -0.549 0.000 1.155 97 C CA 0.002 58.791 59.018 -0.381 0.000 1.335 97 C CB 0.031 27.538 27.740 -0.388 0.000 1.964 97 C HN 1.147 nan 8.230 nan 0.000 0.444 98 G N 4.843 113.591 108.800 -0.086 0.000 2.591 98 G HA2 0.672 4.473 3.960 -0.266 0.000 0.306 98 G HA3 0.672 4.473 3.960 -0.266 0.000 0.306 98 G C -1.958 173.113 174.900 0.287 0.000 1.334 98 G CA -0.507 44.665 45.100 0.119 0.000 0.981 98 G HN 0.947 nan 8.290 nan 0.000 0.491 99 L N 1.856 123.263 121.223 0.307 0.000 2.341 99 L HA 0.696 4.876 4.340 -0.266 0.000 0.278 99 L C 0.597 177.459 176.870 -0.014 0.000 1.005 99 L CA -0.042 54.863 54.840 0.108 0.000 0.818 99 L CB 1.603 43.593 42.059 -0.115 0.000 1.259 99 L HN 0.962 nan 8.230 nan 0.000 0.418 103 G N 1.373 110.311 108.800 0.230 0.000 2.418 103 G HA2 0.018 3.818 3.960 -0.266 0.000 0.217 103 G HA3 0.018 3.818 3.960 -0.266 0.000 0.217 103 G C 1.798 176.798 174.900 0.166 0.000 1.158 103 G CA 1.502 46.736 45.100 0.223 0.000 0.771 103 G HN 0.590 nan 8.290 nan 0.000 0.545 104 L N 1.153 122.451 121.223 0.126 0.000 2.012 104 L HA -0.076 4.105 4.340 -0.266 0.000 0.210 104 L C 2.925 179.823 176.870 0.047 0.000 1.073 104 L CA 2.699 57.585 54.840 0.076 0.000 0.748 104 L CB -1.074 41.023 42.059 0.062 0.000 0.891 104 L HN 0.202 nan 8.230 nan 0.000 0.431 105 T N -0.528 114.071 114.554 0.075 0.000 2.737 105 T HA -0.162 4.029 4.350 -0.266 0.000 0.269 105 T C 1.670 176.263 174.700 -0.178 0.000 1.040 105 T CA 1.346 63.457 62.100 0.019 0.000 1.142 105 T CB -0.953 68.008 68.868 0.155 0.000 0.861 105 T HN 0.631 nan 8.240 nan 0.000 0.456 106 G N 0.751 109.467 108.800 -0.139 0.000 2.408 106 G HA2 -0.125 3.675 3.960 -0.266 0.000 0.217 106 G HA3 -0.125 3.675 3.960 -0.266 0.000 0.217 106 G C 1.697 176.477 174.900 -0.199 0.000 1.150 106 G CA 0.675 45.517 45.100 -0.431 0.000 0.776 106 G HN 0.440 nan 8.290 nan 0.000 0.542 107 V N 1.672 121.553 119.914 -0.055 0.000 2.295 107 V HA -0.165 3.795 4.120 -0.266 0.000 0.246 107 V C 3.345 179.406 176.094 -0.056 0.000 1.049 107 V CA 2.076 64.356 62.300 -0.033 0.000 1.024 107 V CB -0.953 30.873 31.823 0.004 0.000 0.648 107 V HN 0.464 nan 8.190 nan 0.000 0.447 108 A N -0.382 122.403 122.820 -0.059 0.000 1.908 108 A HA -0.183 3.977 4.320 -0.266 0.000 0.218 108 A C 2.161 179.728 177.584 -0.029 0.000 1.181 108 A CA 1.820 53.833 52.037 -0.040 0.000 0.627 108 A CB -0.554 18.430 19.000 -0.026 0.000 0.818 108 A HN 0.389 nan 8.150 nan 0.000 0.445 109 L N -0.582 120.567 121.223 -0.123 0.000 2.027 109 L HA -0.061 4.120 4.340 -0.266 0.000 0.206 109 L C 2.964 179.797 176.870 -0.062 0.000 1.074 109 L CA 2.028 56.797 54.840 -0.119 0.000 0.745 109 L CB -1.474 40.312 42.059 -0.455 0.000 0.898 109 L HN 0.414 nan 8.230 nan 0.000 0.433 110 A N -1.076 121.675 122.820 -0.114 0.000 2.019 110 A HA -0.067 4.093 4.320 -0.266 0.000 0.219 110 A C 2.401 179.965 177.584 -0.033 0.000 1.164 110 A CA 1.642 53.646 52.037 -0.054 0.000 0.644 110 A CB -0.576 18.402 19.000 -0.036 0.000 0.805 110 A HN 0.420 nan 8.150 nan 0.000 0.449 111 A N -0.270 122.526 122.820 -0.041 0.000 1.878 111 A HA 0.016 4.177 4.320 -0.266 0.000 0.213 111 A C 2.164 179.695 177.584 -0.088 0.000 1.192 111 A CA 1.184 53.192 52.037 -0.049 0.000 0.619 111 A CB -0.203 18.772 19.000 -0.041 0.000 0.837 111 A HN 0.496 nan 8.150 nan 0.000 0.446 112 R N -1.536 118.890 120.500 -0.123 0.000 2.308 112 R HA 0.159 4.340 4.340 -0.266 0.000 0.202 112 R C -0.329 175.605 176.300 -0.610 0.000 0.898 112 R CA 0.463 56.374 56.100 -0.315 0.000 1.046 112 R CB 0.152 30.263 30.300 -0.315 0.000 1.026 112 R HN 0.639 nan 8.270 nan 0.000 0.512 113 H N -1.159 117.866 119.070 -0.075 0.000 2.901 113 H HA 0.310 4.840 4.556 -0.043 0.000 0.227 113 H C 0.635 175.924 175.328 -0.065 0.000 1.390 113 H CA -0.099 55.905 56.048 -0.073 0.000 1.120 113 H CB 0.966 30.672 29.762 -0.093 0.000 2.131 113 H HN 0.111 nan 8.280 nan 0.000 0.549 114 A N 0.846 123.671 122.820 0.008 0.000 1.986 114 A HA -0.275 3.885 4.320 -0.266 0.000 0.220 114 A C 1.994 179.588 177.584 0.016 0.000 1.171 114 A CA 2.192 54.232 52.037 0.006 0.000 0.640 114 A CB -0.186 18.809 19.000 -0.008 0.000 0.811 114 A HN 0.646 nan 8.150 nan 0.000 0.451 115 D N -0.968 119.444 120.400 0.019 0.000 2.234 115 D HA -0.124 4.357 4.640 -0.266 0.000 0.205 115 D C 1.591 177.903 176.300 0.019 0.000 0.962 115 D CA 0.627 54.637 54.000 0.017 0.000 0.855 115 D CB -0.483 40.325 40.800 0.012 0.000 0.951 115 D HN 0.268 nan 8.370 nan 0.000 0.500 116 R N -0.024 120.491 120.500 0.026 0.000 2.276 116 R HA 0.152 4.333 4.340 -0.266 0.000 0.203 116 R C 0.257 176.557 176.300 -0.001 0.000 1.017 116 R CA 0.085 56.184 56.100 -0.002 0.000 1.010 116 R CB 0.081 30.361 30.300 -0.033 0.000 0.900 116 R HN 0.289 nan 8.270 nan 0.000 0.469 117 I N 0.309 120.887 120.570 0.013 0.000 2.433 117 I HA 0.150 4.160 4.170 -0.266 0.000 0.292 117 I C 1.264 177.404 176.117 0.037 0.000 1.001 117 I CA -0.778 60.536 61.300 0.023 0.000 1.119 117 I CB 2.031 40.032 38.000 0.002 0.000 1.289 117 I HN -0.041 nan 8.210 nan 0.000 0.438 118 E N 6.584 126.814 120.200 0.051 0.000 2.035 118 E HA 0.177 4.368 4.350 -0.266 0.000 0.191 118 E C 0.092 176.715 176.600 0.039 0.000 0.966 118 E CA 0.958 57.382 56.400 0.041 0.000 0.823 118 E CB 0.642 30.370 29.700 0.047 0.000 0.791 118 E HN 0.523 nan 8.360 nan 0.000 0.459 119 R N -0.237 120.294 120.500 0.051 0.000 2.725 119 R HA 0.573 4.754 4.340 -0.266 0.000 0.277 119 R C -1.761 174.657 176.300 0.196 0.000 0.987 119 R CA -0.879 55.280 56.100 0.098 0.000 0.901 119 R CB 2.563 32.818 30.300 -0.075 0.000 1.207 119 R HN 0.112 nan 8.270 nan 0.000 0.463 120 V N 1.315 121.406 119.914 0.294 0.000 2.540 120 V HA 0.723 4.684 4.120 -0.266 0.000 0.302 120 V C -1.055 175.160 176.094 0.201 0.000 1.035 120 V CA -0.466 61.978 62.300 0.240 0.000 0.873 120 V CB 1.776 33.694 31.823 0.158 0.000 0.992 120 V HN 0.913 nan 8.190 nan 0.000 0.428 121 A N 7.313 130.212 122.820 0.131 0.000 2.273 121 A HA 0.829 4.990 4.320 -0.266 0.000 0.315 121 A C -1.034 176.569 177.584 0.030 0.000 1.256 121 A CA -0.466 51.551 52.037 -0.032 0.000 0.851 121 A CB 0.607 19.563 19.000 -0.073 0.000 1.172 121 A HN 0.808 nan 8.150 nan 0.000 0.508 122 L N 2.849 124.068 121.223 -0.007 0.000 2.295 122 L HA 0.384 4.564 4.340 -0.266 0.000 0.281 122 L C -0.876 176.026 176.870 0.053 0.000 1.018 122 L CA -0.373 54.509 54.840 0.069 0.000 0.841 122 L CB 1.136 43.232 42.059 0.061 0.000 1.218 122 L HN 0.659 nan 8.230 nan 0.000 0.424 123 C N 2.006 121.373 119.300 0.113 0.000 2.382 123 C HA 0.321 4.621 4.460 -0.266 0.000 0.327 123 C C 0.689 175.734 174.990 0.091 0.000 1.250 123 C CA -0.970 58.125 59.018 0.128 0.000 1.707 123 C CB 0.905 28.839 27.740 0.324 0.000 2.272 123 C HN 0.895 nan 8.230 nan 0.000 0.506 124 N N 1.885 120.624 118.700 0.065 0.000 2.686 124 N HA -0.177 4.403 4.740 -0.266 0.000 0.261 124 N C -0.170 175.414 175.510 0.123 0.000 1.001 124 N CA 1.456 54.539 53.050 0.056 0.000 0.764 124 N CB -0.364 38.036 38.487 -0.145 0.000 0.898 124 N HN 0.895 nan 8.380 nan 0.000 0.544 125 T N -1.710 112.924 114.554 0.133 0.000 2.654 125 T HA 0.867 5.057 4.350 -0.266 0.000 0.289 125 T C -1.566 173.211 174.700 0.128 0.000 1.062 125 T CA 0.176 62.361 62.100 0.143 0.000 1.041 125 T CB 2.084 71.026 68.868 0.123 0.000 1.417 125 T HN 0.438 nan 8.240 nan 0.000 0.510 126 A N -0.348 122.541 122.820 0.115 0.000 2.601 126 A HA 0.782 4.942 4.320 -0.266 0.000 0.291 126 A C 0.518 178.149 177.584 0.079 0.000 1.075 126 A CA 0.147 52.240 52.037 0.093 0.000 0.671 126 A CB 0.337 19.395 19.000 0.096 0.000 1.277 126 A HN 1.258 nan 8.150 nan 0.000 0.417 127 A N -0.337 122.519 122.820 0.060 0.000 2.119 127 A HA 0.355 4.516 4.320 -0.266 0.000 0.217 127 A C 1.097 178.710 177.584 0.048 0.000 1.153 127 A CA 1.886 53.951 52.037 0.046 0.000 0.692 127 A CB -0.218 18.801 19.000 0.031 0.000 0.799 127 A HN 1.253 nan 8.150 nan 0.000 0.458 128 R N -0.073 120.465 120.500 0.064 0.000 2.518 128 R HA 0.556 4.736 4.340 -0.266 0.000 0.296 128 R C -1.830 174.543 176.300 0.121 0.000 1.080 128 R CA -0.542 55.605 56.100 0.079 0.000 0.922 128 R CB -0.346 29.993 30.300 0.065 0.000 1.184 128 R HN 0.128 nan 8.270 nan 0.000 0.445 129 I N 5.119 125.791 120.570 0.171 0.000 2.331 129 I HA 0.554 4.565 4.170 -0.266 0.000 0.292 129 I C 1.203 177.581 176.117 0.435 0.000 0.998 129 I CA 0.564 62.023 61.300 0.265 0.000 1.267 129 I CB 1.404 39.586 38.000 0.304 0.000 1.386 129 I HN 0.965 nan 8.210 nan 0.000 0.476 130 G N 5.446 114.406 108.800 0.267 0.000 2.566 130 G HA2 -0.202 3.598 3.960 -0.266 0.000 0.280 130 G HA3 -0.202 3.598 3.960 -0.266 0.000 0.280 130 G C -0.208 174.788 174.900 0.159 0.000 1.225 130 G CA 0.089 45.265 45.100 0.127 0.000 0.966 130 G HN 1.165 nan 8.290 nan 0.000 0.560 131 S N -2.018 113.748 115.700 0.110 0.000 2.615 131 S HA 0.683 4.994 4.470 -0.266 0.000 0.268 131 S C -2.490 172.210 174.600 0.168 0.000 1.146 131 S CA 0.049 58.330 58.200 0.135 0.000 0.818 131 S CB 1.693 64.915 63.200 0.037 0.000 1.111 131 S HN 0.486 nan 8.310 nan 0.000 0.465 132 P HA 0.030 nan 4.420 nan 0.000 0.218 132 P C 0.790 178.142 177.300 0.087 0.000 1.149 132 P CA 1.213 64.404 63.100 0.151 0.000 0.817 132 P CB -0.029 31.731 31.700 0.100 0.000 0.785 133 E N -1.059 119.158 120.200 0.029 0.000 2.265 133 E HA -0.088 4.102 4.350 -0.266 0.000 0.196 133 E C 1.790 178.357 176.600 -0.055 0.000 0.996 133 E CA 0.732 57.128 56.400 -0.007 0.000 0.832 133 E CB -0.888 28.801 29.700 -0.017 0.000 0.756 133 E HN 0.124 nan 8.360 nan 0.000 0.491 134 V N -1.486 118.348 119.914 -0.133 0.000 2.492 134 V HA -0.058 3.902 4.120 -0.266 0.000 0.241 134 V C 1.511 177.472 176.094 -0.222 0.000 1.041 134 V CA 1.049 63.172 62.300 -0.295 0.000 1.057 134 V CB -0.389 31.081 31.823 -0.589 0.000 0.711 134 V HN 0.345 nan 8.190 nan 0.000 0.468 135 W N -0.461 120.857 121.300 0.029 0.000 2.576 135 W HA 0.021 4.524 4.660 -0.262 0.000 0.270 135 W C 2.250 178.784 176.519 0.026 0.000 1.255 135 W CA 0.438 57.799 57.345 0.028 0.000 1.314 135 W CB -0.212 29.256 29.460 0.013 0.000 1.101 135 W HN -0.030 nan 8.180 nan 0.000 0.595 136 V N 1.334 121.385 119.914 0.229 0.000 2.283 136 V HA -0.195 3.766 4.120 -0.266 0.000 0.243 136 V C -0.514 175.646 176.094 0.110 0.000 1.039 136 V CA 1.718 64.105 62.300 0.145 0.000 1.016 136 V CB -1.955 29.927 31.823 0.100 0.000 0.650 136 V HN -0.052 nan 8.190 nan 0.000 0.449 137 P HA -0.134 nan 4.420 nan 0.000 0.218 137 P C 1.678 179.030 177.300 0.086 0.000 1.149 137 P CA 1.245 64.382 63.100 0.060 0.000 0.817 137 P CB -0.101 31.615 31.700 0.028 0.000 0.785 138 R N 0.104 120.677 120.500 0.122 0.000 2.083 138 R HA -0.129 4.052 4.340 -0.266 0.000 0.237 138 R C 2.090 178.532 176.300 0.236 0.000 1.137 138 R CA 1.810 58.025 56.100 0.193 0.000 0.951 138 R CB -0.842 29.617 30.300 0.265 0.000 0.851 138 R HN 0.075 nan 8.270 nan 0.000 0.434 139 A N 0.126 123.077 122.820 0.218 0.000 1.902 139 A HA -0.096 4.064 4.320 -0.266 0.000 0.217 139 A C 2.270 179.920 177.584 0.111 0.000 1.181 139 A CA 1.500 53.637 52.037 0.167 0.000 0.623 139 A CB -0.506 18.561 19.000 0.112 0.000 0.818 139 A HN 0.234 nan 8.150 nan 0.000 0.443 140 V N 0.166 120.133 119.914 0.089 0.000 2.295 140 V HA -0.277 3.684 4.120 -0.266 0.000 0.246 140 V C 2.550 178.674 176.094 0.052 0.000 1.049 140 V CA 2.425 64.759 62.300 0.057 0.000 1.024 140 V CB -0.617 31.233 31.823 0.045 0.000 0.648 140 V HN 0.659 nan 8.190 nan 0.000 0.447 141 K N -0.103 120.334 120.400 0.062 0.000 2.057 141 K HA -0.177 3.984 4.320 -0.266 0.000 0.207 141 K C 2.210 178.832 176.600 0.037 0.000 1.049 141 K CA 1.538 57.852 56.287 0.045 0.000 0.931 141 K CB -0.314 32.216 32.500 0.049 0.000 0.714 141 K HN 0.438 nan 8.250 nan 0.000 0.440 142 A N 1.440 124.299 122.820 0.065 0.000 1.877 142 A HA -0.146 4.015 4.320 -0.266 0.000 0.216 142 A C 2.058 179.647 177.584 0.007 0.000 1.186 142 A CA 1.333 53.382 52.037 0.020 0.000 0.620 142 A CB -0.442 18.626 19.000 0.113 0.000 0.822 142 A HN 0.291 nan 8.150 nan 0.000 0.443 143 R N -0.822 119.697 120.500 0.032 0.000 2.115 143 R HA -0.084 4.096 4.340 -0.266 0.000 0.230 143 R C 1.984 178.287 176.300 0.005 0.000 1.111 143 R CA 1.768 57.876 56.100 0.014 0.000 0.976 143 R CB -0.353 29.957 30.300 0.017 0.000 0.870 143 R HN 0.754 nan 8.270 nan 0.000 0.445 144 T N -3.862 110.697 114.554 0.009 0.000 2.985 144 T HA 0.198 4.388 4.350 -0.266 0.000 0.254 144 T C 1.230 175.931 174.700 0.001 0.000 1.021 144 T CA -0.098 62.005 62.100 0.005 0.000 0.957 144 T CB 0.556 69.430 68.868 0.009 0.000 1.047 144 T HN 0.148 nan 8.240 nan 0.000 0.511 145 E N 0.270 120.470 120.200 -0.000 0.000 2.568 145 E HA 0.444 4.635 4.350 -0.266 0.000 0.220 145 E C 0.904 177.501 176.600 -0.006 0.000 0.869 145 E CA -0.010 56.389 56.400 -0.002 0.000 1.268 145 E CB 1.371 31.072 29.700 0.003 0.000 1.252 145 E HN 0.600 nan 8.360 nan 0.000 0.606 149 A N 0.934 123.803 122.820 0.083 0.000 1.908 149 A HA -0.134 4.026 4.320 -0.266 0.000 0.218 149 A C 1.925 179.508 177.584 -0.001 0.000 1.181 149 A CA 2.003 54.057 52.037 0.027 0.000 0.627 149 A CB -0.644 18.366 19.000 0.016 0.000 0.818 149 A HN 0.252 nan 8.150 nan 0.000 0.445 150 L N -0.713 120.518 121.223 0.013 0.000 2.109 150 L HA -0.063 4.117 4.340 -0.266 0.000 0.207 150 L C 2.959 179.786 176.870 -0.072 0.000 1.086 150 L CA 1.401 56.257 54.840 0.026 0.000 0.760 150 L CB -0.473 41.635 42.059 0.081 0.000 0.910 150 L HN 0.389 nan 8.230 nan 0.000 0.437 151 A N -0.590 122.182 122.820 -0.081 0.000 1.940 151 A HA -0.253 3.907 4.320 -0.266 0.000 0.219 151 A C 1.964 179.313 177.584 -0.393 0.000 1.176 151 A CA 2.111 53.872 52.037 -0.461 0.000 0.631 151 A CB -0.596 18.255 19.000 -0.248 0.000 0.814 151 A HN 0.438 nan 8.150 nan 0.000 0.446 152 D N -0.319 119.961 120.400 -0.200 0.000 2.224 152 D HA 0.052 4.532 4.640 -0.266 0.000 0.205 152 D C 2.072 178.271 176.300 -0.169 0.000 0.965 152 D CA 1.269 55.175 54.000 -0.157 0.000 0.852 152 D CB -0.162 40.589 40.800 -0.082 0.000 0.947 152 D HN 0.479 nan 8.370 nan 0.000 0.494 153 A N 0.406 123.124 122.820 -0.171 0.000 1.943 153 A HA 0.013 4.173 4.320 -0.266 0.000 0.213 153 A C 2.417 179.869 177.584 -0.220 0.000 1.181 153 A CA 0.477 52.424 52.037 -0.150 0.000 0.653 153 A CB -0.233 18.710 19.000 -0.095 0.000 0.833 153 A HN 0.095 nan 8.150 nan 0.000 0.451 154 V N -0.154 119.550 119.914 -0.350 0.000 2.379 154 V HA -0.111 3.849 4.120 -0.266 0.000 0.243 154 V C 2.386 178.009 176.094 -0.785 0.000 1.035 154 V CA 1.266 63.269 62.300 -0.496 0.000 1.035 154 V CB -0.687 30.831 31.823 -0.508 0.000 0.673 154 V HN 0.414 nan 8.190 nan 0.000 0.457 155 L N 0.156 120.845 121.223 -0.891 0.000 2.079 155 L HA -0.101 4.079 4.340 -0.266 0.000 0.210 155 L C -0.092 176.601 176.870 -0.295 0.000 1.081 155 L CA 2.263 56.640 54.840 -0.772 0.000 0.752 155 L CB -2.281 39.461 42.059 -0.529 0.000 0.896 155 L HN 0.329 nan 8.230 nan 0.000 0.433 156 P HA -0.101 nan 4.420 nan 0.000 0.226 156 P C 1.310 178.605 177.300 -0.007 0.000 1.153 156 P CA 1.038 64.113 63.100 -0.041 0.000 0.777 156 P CB 0.006 31.672 31.700 -0.057 0.000 0.794 157 R N -2.376 118.084 120.500 -0.067 0.000 2.307 157 R HA -0.007 4.173 4.340 -0.266 0.000 0.199 157 R C 1.165 177.601 176.300 0.227 0.000 1.000 157 R CA 0.642 56.769 56.100 0.045 0.000 1.023 157 R CB -0.226 30.079 30.300 0.008 0.000 0.908 157 R HN 0.289 nan 8.270 nan 0.000 0.473 158 W N -0.849 120.357 121.300 -0.157 0.000 2.762 158 W HA 0.276 4.778 4.660 -0.264 0.000 0.265 158 W C -0.119 175.970 176.519 -0.718 0.000 1.263 158 W CA -0.213 56.880 57.345 -0.420 0.000 1.411 158 W CB 0.252 29.336 29.460 -0.627 0.000 1.065 158 W HN -0.209 nan 8.180 nan 0.000 0.609 159 F N 0.033 120.119 119.950 0.226 0.000 2.588 159 F HA 0.358 4.726 4.527 -0.265 0.000 0.314 159 F C 0.850 176.717 175.800 0.111 0.000 1.069 159 F CA -1.750 56.322 58.000 0.120 0.000 0.931 159 F CB 0.540 39.648 39.000 0.179 0.000 1.260 159 F HN -0.439 nan 8.300 nan 0.000 0.465 160 T N -0.950 113.775 114.554 0.284 0.000 2.900 160 T HA 0.366 4.556 4.350 -0.266 0.000 0.307 160 T C 1.206 176.011 174.700 0.174 0.000 1.065 160 T CA -0.101 62.091 62.100 0.153 0.000 1.105 160 T CB 1.203 70.105 68.868 0.056 0.000 0.979 160 T HN 0.797 nan 8.240 nan 0.000 0.544 161 A N 1.350 124.222 122.820 0.086 0.000 1.927 161 A HA -0.180 3.981 4.320 -0.266 0.000 0.220 161 A C 2.044 179.662 177.584 0.057 0.000 1.185 161 A CA 2.312 54.386 52.037 0.062 0.000 0.639 161 A CB -1.260 17.752 19.000 0.020 0.000 0.820 161 A HN 1.035 nan 8.150 nan 0.000 0.451 162 D N -2.341 118.093 120.400 0.056 0.000 2.117 162 D HA -0.090 4.390 4.640 -0.266 0.000 0.198 162 D C 1.020 177.348 176.300 0.047 0.000 0.982 162 D CA 0.635 54.657 54.000 0.037 0.000 0.828 162 D CB -0.199 40.622 40.800 0.035 0.000 0.967 162 D HN 0.490 nan 8.370 nan 0.000 0.464 166 R N 0.359 120.747 120.500 -0.186 0.000 2.189 166 R HA 0.168 4.349 4.340 -0.266 0.000 0.218 166 R C 0.115 176.235 176.300 -0.301 0.000 1.074 166 R CA 1.384 57.353 56.100 -0.218 0.000 0.991 166 R CB 0.173 30.343 30.300 -0.217 0.000 0.883 166 R HN 0.134 nan 8.270 nan 0.000 0.457 167 E N 0.027 119.969 120.200 -0.431 0.000 3.896 167 E HA 0.120 4.311 4.350 -0.266 0.000 0.217 167 E C -2.070 174.350 176.600 -0.300 0.000 1.150 167 E CA -1.364 54.750 56.400 -0.477 0.000 1.338 167 E CB 1.377 30.481 29.700 -0.993 0.000 1.242 167 E HN 0.172 nan 8.360 nan 0.000 0.435 168 P HA -0.066 nan 4.420 nan 0.000 0.221 168 P C 1.519 178.763 177.300 -0.093 0.000 1.150 168 P CA 0.487 63.512 63.100 -0.124 0.000 0.800 168 P CB 0.577 32.224 31.700 -0.089 0.000 0.787 169 V N 0.195 120.054 119.914 -0.091 0.000 2.323 169 V HA -0.161 3.800 4.120 -0.266 0.000 0.244 169 V C 2.797 178.864 176.094 -0.045 0.000 1.041 169 V CA 1.432 63.700 62.300 -0.054 0.000 1.025 169 V CB -1.016 30.781 31.823 -0.043 0.000 0.656 169 V HN -0.079 nan 8.190 nan 0.000 0.451 170 V N -0.180 119.690 119.914 -0.073 0.000 2.282 170 V HA -0.311 3.649 4.120 -0.266 0.000 0.249 170 V C 2.379 178.447 176.094 -0.045 0.000 1.057 170 V CA 2.206 64.478 62.300 -0.047 0.000 1.032 170 V CB -0.621 31.168 31.823 -0.056 0.000 0.645 170 V HN 0.409 nan 8.190 nan 0.000 0.447 171 L N -0.142 121.017 121.223 -0.107 0.000 2.012 171 L HA -0.069 4.111 4.340 -0.266 0.000 0.210 171 L C 1.789 178.668 176.870 0.015 0.000 1.073 171 L CA 1.539 56.345 54.840 -0.056 0.000 0.748 171 L CB -0.718 41.289 42.059 -0.086 0.000 0.891 171 L HN 0.373 nan 8.230 nan 0.000 0.431 175 R N 1.626 122.223 120.500 0.161 0.000 2.096 175 R HA -0.202 3.979 4.340 -0.266 0.000 0.235 175 R C 1.677 178.070 176.300 0.155 0.000 1.127 175 R CA 2.558 58.718 56.100 0.100 0.000 0.968 175 R CB -0.030 30.284 30.300 0.023 0.000 0.861 175 R HN 0.263 nan 8.270 nan 0.000 0.440 176 D N -0.567 119.927 120.400 0.158 0.000 2.144 176 D HA -0.117 4.363 4.640 -0.266 0.000 0.199 176 D C 1.768 178.211 176.300 0.238 0.000 0.984 176 D CA 1.089 55.208 54.000 0.197 0.000 0.834 176 D CB 0.189 41.073 40.800 0.140 0.000 0.955 176 D HN 0.086 nan 8.370 nan 0.000 0.465 177 V N 0.106 120.150 119.914 0.217 0.000 2.358 177 V HA -0.152 3.808 4.120 -0.266 0.000 0.246 177 V C 2.121 178.348 176.094 0.221 0.000 1.047 177 V CA 1.480 63.909 62.300 0.215 0.000 1.035 177 V CB -0.685 31.271 31.823 0.222 0.000 0.658 177 V HN 0.232 nan 8.190 nan 0.000 0.452 178 F N 1.549 121.567 119.950 0.114 0.000 2.069 178 F HA -0.213 4.154 4.527 -0.266 0.000 0.298 178 F C 2.286 178.024 175.800 -0.103 0.000 1.113 178 F CA 2.323 60.352 58.000 0.049 0.000 1.214 178 F CB -0.231 38.753 39.000 -0.026 0.000 0.978 178 F HN 0.097 nan 8.300 nan 0.000 0.474 179 V N -2.579 117.366 119.914 0.051 0.000 2.970 179 V HA -0.169 3.791 4.120 -0.266 0.000 0.260 179 V C 1.567 177.388 176.094 -0.455 0.000 1.100 179 V CA 1.857 63.980 62.300 -0.296 0.000 1.122 179 V CB -1.060 30.378 31.823 -0.641 0.000 0.721 179 V HN 0.457 nan 8.190 nan 0.000 0.483 180 H N 0.122 119.124 119.070 -0.113 0.000 2.549 180 H HA 0.289 4.685 4.556 -0.266 0.000 0.279 180 H C 0.419 175.678 175.328 -0.114 0.000 1.018 180 H CA 0.371 56.369 56.048 -0.084 0.000 1.175 180 H CB 0.323 30.065 29.762 -0.032 0.000 1.485 180 H HN 0.434 nan 8.280 nan 0.000 0.543 181 T N 1.874 116.348 114.554 -0.134 0.000 2.916 181 T HA -0.079 4.111 4.350 -0.266 0.000 0.303 181 T C 0.553 175.151 174.700 -0.170 0.000 1.025 181 T CA -0.083 61.918 62.100 -0.165 0.000 1.142 181 T CB 1.058 69.768 68.868 -0.263 0.000 0.947 181 T HN 0.270 nan 8.240 nan 0.000 0.544 182 D N 2.525 122.858 120.400 -0.111 0.000 2.487 182 D HA -0.058 4.423 4.640 -0.266 0.000 0.243 182 D C 1.364 177.613 176.300 -0.084 0.000 1.154 182 D CA 0.050 54.005 54.000 -0.075 0.000 0.876 182 D CB 0.730 41.512 40.800 -0.030 0.000 1.161 182 D HN 0.652 nan 8.370 nan 0.000 0.478 183 K N 3.458 123.809 120.400 -0.081 0.000 2.097 183 K HA -0.219 3.941 4.320 -0.266 0.000 0.205 183 K C 1.471 178.069 176.600 -0.003 0.000 1.050 183 K CA 0.918 57.164 56.287 -0.068 0.000 0.938 183 K CB 0.007 32.460 32.500 -0.078 0.000 0.718 183 K HN 0.241 nan 8.250 nan 0.000 0.442 184 E N 1.405 121.594 120.200 -0.018 0.000 2.072 184 E HA -0.077 4.113 4.350 -0.266 0.000 0.191 184 E C 2.118 178.674 176.600 -0.073 0.000 0.985 184 E CA 1.807 58.187 56.400 -0.034 0.000 0.801 184 E CB -0.703 28.984 29.700 -0.023 0.000 0.750 184 E HN 0.431 nan 8.360 nan 0.000 0.452 185 G N -0.475 108.309 108.800 -0.028 0.000 2.446 185 G HA2 -0.333 3.467 3.960 -0.266 0.000 0.217 185 G HA3 -0.333 3.467 3.960 -0.266 0.000 0.217 185 G C 1.638 176.495 174.900 -0.072 0.000 1.168 185 G CA 1.088 46.188 45.100 -0.000 0.000 0.771 185 G HN 0.430 nan 8.290 nan 0.000 0.551 186 Y N 1.878 122.048 120.300 -0.217 0.000 2.114 186 Y HA 0.019 4.411 4.550 -0.264 0.000 0.284 186 Y C 3.004 178.847 175.900 -0.094 0.000 1.143 186 Y CA 1.748 59.736 58.100 -0.187 0.000 1.135 186 Y CB -0.458 37.873 38.460 -0.215 0.000 0.980 186 Y HN 0.252 nan 8.280 nan 0.000 0.499 187 A N -0.544 122.339 122.820 0.105 0.000 1.917 187 A HA -0.233 3.927 4.320 -0.266 0.000 0.219 187 A C 2.363 179.837 177.584 -0.182 0.000 1.182 187 A CA 2.252 54.292 52.037 0.006 0.000 0.633 187 A CB -1.222 17.802 19.000 0.040 0.000 0.819 187 A HN 0.532 nan 8.150 nan 0.000 0.448 188 S N 0.288 115.785 115.700 -0.338 0.000 2.399 188 S HA -0.123 4.187 4.470 -0.266 0.000 0.231 188 S C 1.817 176.139 174.600 -0.463 0.000 1.022 188 S CA 1.096 58.938 58.200 -0.596 0.000 0.983 188 S CB -0.394 61.977 63.200 -1.381 0.000 0.803 188 S HN 0.658 nan 8.310 nan 0.000 0.480 189 N N 0.896 119.419 118.700 -0.295 0.000 2.216 189 N HA -0.012 4.568 4.740 -0.266 0.000 0.183 189 N C 1.777 177.092 175.510 -0.325 0.000 1.017 189 N CA 0.773 53.749 53.050 -0.124 0.000 0.861 189 N CB -0.445 38.068 38.487 0.044 0.000 0.986 189 N HN 0.359 nan 8.380 nan 0.000 0.428 190 C N 1.488 120.557 119.300 -0.385 0.000 2.398 190 C HA -0.113 4.188 4.460 -0.266 0.000 0.276 190 C C 2.578 177.298 174.990 -0.450 0.000 1.222 190 C CA 0.684 59.431 59.018 -0.452 0.000 1.746 190 C CB -0.975 26.739 27.740 -0.043 0.000 2.039 190 C HN 0.522 nan 8.230 nan 0.000 0.470 191 E N 0.789 120.840 120.200 -0.247 0.000 2.058 191 E HA -0.190 4.000 4.350 -0.266 0.000 0.194 191 E C 2.397 178.880 176.600 -0.195 0.000 0.997 191 E CA 1.436 57.730 56.400 -0.176 0.000 0.801 191 E CB -0.325 29.299 29.700 -0.126 0.000 0.746 191 E HN 0.665 nan 8.360 nan 0.000 0.450 192 A N 1.088 123.802 122.820 -0.176 0.000 1.892 192 A HA -0.230 3.931 4.320 -0.266 0.000 0.218 192 A C 2.212 179.673 177.584 -0.205 0.000 1.188 192 A CA 1.553 53.517 52.037 -0.122 0.000 0.631 192 A CB -0.741 18.252 19.000 -0.011 0.000 0.822 192 A HN 0.171 nan 8.150 nan 0.000 0.447 193 I N -0.487 119.850 120.570 -0.387 0.000 2.252 193 I HA -0.216 3.795 4.170 -0.266 0.000 0.245 193 I C 2.248 178.101 176.117 -0.441 0.000 1.102 193 I CA 1.713 62.736 61.300 -0.463 0.000 1.385 193 I CB -0.368 37.148 38.000 -0.807 0.000 1.064 193 I HN 0.315 nan 8.210 nan 0.000 0.414 194 D N 0.972 121.018 120.400 -0.590 0.000 2.144 194 D HA -0.149 4.331 4.640 -0.266 0.000 0.199 194 D C 2.108 178.363 176.300 -0.074 0.000 0.984 194 D CA 1.430 55.280 54.000 -0.251 0.000 0.834 194 D CB 0.101 40.846 40.800 -0.092 0.000 0.955 194 D HN 0.311 nan 8.370 nan 0.000 0.465 195 A N -0.237 122.525 122.820 -0.096 0.000 2.067 195 A HA 0.409 4.570 4.320 -0.266 0.000 0.217 195 A C 1.326 178.893 177.584 -0.029 0.000 1.156 195 A CA 0.738 52.751 52.037 -0.040 0.000 0.683 195 A CB -0.281 18.697 19.000 -0.037 0.000 0.808 195 A HN 0.267 nan 8.150 nan 0.000 0.455 196 A N 0.692 123.484 122.820 -0.045 0.000 2.302 196 A HA 0.480 4.641 4.320 -0.266 0.000 0.295 196 A C -0.735 176.847 177.584 -0.003 0.000 1.235 196 A CA -0.222 51.800 52.037 -0.024 0.000 0.876 196 A CB 0.012 18.992 19.000 -0.033 0.000 1.133 196 A HN 0.186 nan 8.150 nan 0.000 0.533 197 D N 3.116 123.520 120.400 0.006 0.000 2.440 197 D HA 0.357 4.838 4.640 -0.266 0.000 0.252 197 D C -0.239 176.068 176.300 0.011 0.000 1.180 197 D CA -0.429 53.581 54.000 0.017 0.000 0.894 197 D CB 1.004 41.816 40.800 0.021 0.000 1.111 197 D HN 0.175 nan 8.370 nan 0.000 0.544 198 L N 3.607 124.837 121.223 0.013 0.000 2.653 198 L HA 0.302 4.483 4.340 -0.266 0.000 0.231 198 L C 2.164 179.039 176.870 0.008 0.000 1.153 198 L CA 0.231 55.076 54.840 0.007 0.000 0.933 198 L CB -0.600 41.462 42.059 0.006 0.000 1.175 198 L HN 0.353 nan 8.230 nan 0.000 0.473 199 R N 0.544 121.052 120.500 0.013 0.000 2.091 199 R HA -0.150 4.031 4.340 -0.266 0.000 0.238 199 R C -0.363 175.940 176.300 0.005 0.000 1.136 199 R CA 1.520 57.626 56.100 0.011 0.000 0.959 199 R CB -1.100 29.209 30.300 0.015 0.000 0.856 199 R HN 0.332 nan 8.270 nan 0.000 0.437 200 P HA -0.089 nan 4.420 nan 0.000 0.221 200 P C 0.340 177.636 177.300 -0.006 0.000 1.150 200 P CA 1.105 64.204 63.100 -0.002 0.000 0.800 200 P CB 0.127 31.826 31.700 -0.003 0.000 0.787 201 E N -0.605 119.590 120.200 -0.008 0.000 2.371 201 E HA 0.011 4.202 4.350 -0.266 0.000 0.194 201 E C 1.948 178.541 176.600 -0.011 0.000 1.012 201 E CA 0.525 56.917 56.400 -0.013 0.000 0.860 201 E CB -0.261 29.428 29.700 -0.018 0.000 0.811 201 E HN 0.160 nan 8.360 nan 0.000 0.502 202 A N 2.082 124.899 122.820 -0.004 0.000 1.898 202 A HA -0.073 4.087 4.320 -0.266 0.000 0.216 202 A C -0.345 177.238 177.584 -0.001 0.000 1.181 202 A CA 0.879 52.916 52.037 -0.001 0.000 0.620 202 A CB -1.328 17.676 19.000 0.006 0.000 0.819 202 A HN 0.093 nan 8.150 nan 0.000 0.442 203 P HA -0.086 nan 4.420 nan 0.000 0.223 203 P C 1.303 178.601 177.300 -0.004 0.000 1.144 203 P CA 1.554 64.653 63.100 -0.002 0.000 0.783 203 P CB -0.231 31.467 31.700 -0.003 0.000 0.771 204 G N -1.207 107.588 108.800 -0.008 0.000 2.920 204 G HA2 -0.002 3.799 3.960 -0.266 0.000 0.208 204 G HA3 -0.002 3.799 3.960 -0.266 0.000 0.208 204 G C 0.519 175.411 174.900 -0.012 0.000 1.159 204 G CA -0.194 44.898 45.100 -0.013 0.000 0.784 204 G HN 0.240 nan 8.290 nan 0.000 0.535 205 I N 1.117 121.683 120.570 -0.006 0.000 2.533 205 I HA 0.074 4.084 4.170 -0.266 0.000 0.284 205 I C 0.926 177.047 176.117 0.006 0.000 1.109 205 I CA 0.078 61.377 61.300 -0.002 0.000 1.412 205 I CB 1.253 39.256 38.000 0.005 0.000 1.396 205 I HN -0.035 nan 8.210 nan 0.000 0.543 206 K N 5.757 126.161 120.400 0.006 0.000 2.372 206 K HA 0.179 4.340 4.320 -0.266 0.000 0.200 206 K C -0.114 176.500 176.600 0.022 0.000 1.022 206 K CA 0.168 56.461 56.287 0.011 0.000 1.125 206 K CB 0.465 32.966 32.500 0.002 0.000 0.855 206 K HN 0.579 nan 8.250 nan 0.000 0.524 207 V N -0.811 119.124 119.914 0.035 0.000 2.919 207 V HA 0.546 4.507 4.120 -0.266 0.000 0.316 207 V C -2.903 173.245 176.094 0.089 0.000 1.077 207 V CA -2.868 59.463 62.300 0.052 0.000 0.977 207 V CB 1.563 33.416 31.823 0.050 0.000 1.039 207 V HN -0.140 nan 8.190 nan 0.000 0.441 208 P HA 0.430 nan 4.420 nan 0.000 0.264 208 P C -0.571 176.949 177.300 0.367 0.000 1.193 208 P CA 0.529 63.753 63.100 0.207 0.000 0.763 208 P CB 0.522 32.305 31.700 0.138 0.000 0.810 209 A N 3.368 126.356 122.820 0.281 0.000 2.374 209 A HA 0.718 4.878 4.320 -0.266 0.000 0.317 209 A C -1.366 176.029 177.584 -0.316 0.000 1.094 209 A CA -0.658 51.433 52.037 0.091 0.000 0.765 209 A CB 1.028 20.046 19.000 0.030 0.000 1.268 209 A HN 0.536 nan 8.150 nan 0.000 0.438 210 L N 2.357 123.141 121.223 -0.732 0.000 2.341 210 L HA 0.771 4.952 4.340 -0.266 0.000 0.278 210 L C -1.271 175.357 176.870 -0.403 0.000 1.005 210 L CA -0.352 53.954 54.840 -0.890 0.000 0.818 210 L CB 1.995 43.121 42.059 -1.555 0.000 1.259 210 L HN 0.406 nan 8.230 nan 0.000 0.418 211 V N 6.570 126.324 119.914 -0.266 0.000 2.384 211 V HA 0.497 4.457 4.120 -0.266 0.000 0.287 211 V C 0.024 175.966 176.094 -0.253 0.000 1.020 211 V CA -0.358 61.862 62.300 -0.133 0.000 0.850 211 V CB 1.461 33.321 31.823 0.060 0.000 0.987 211 V HN 0.652 nan 8.190 nan 0.000 0.436 212 I N 3.638 124.075 120.570 -0.222 0.000 2.404 212 I HA 0.569 4.579 4.170 -0.266 0.000 0.293 212 I C 0.110 176.145 176.117 -0.137 0.000 0.992 212 I CA 0.178 61.313 61.300 -0.274 0.000 1.149 212 I CB 2.004 39.846 38.000 -0.263 0.000 1.315 212 I HN 0.588 nan 8.210 nan 0.000 0.446 213 S N 2.848 118.438 115.700 -0.183 0.000 2.599 213 S HA 0.710 5.020 4.470 -0.266 0.000 0.287 213 S C -0.243 174.347 174.600 -0.017 0.000 1.105 213 S CA -0.723 57.474 58.200 -0.004 0.000 0.899 213 S CB 2.118 65.426 63.200 0.180 0.000 1.100 213 S HN 0.758 nan 8.310 nan 0.000 0.482 214 G N 0.267 109.083 108.800 0.028 0.000 2.372 214 G HA2 0.431 4.232 3.960 -0.266 0.000 0.323 214 G HA3 0.431 4.232 3.960 -0.266 0.000 0.323 214 G C 0.848 175.723 174.900 -0.042 0.000 1.152 214 G CA -0.168 44.934 45.100 0.002 0.000 0.906 214 G HN 0.717 nan 8.290 nan 0.000 0.460 215 T N -0.234 114.220 114.554 -0.166 0.000 2.881 215 T HA -0.168 4.023 4.350 -0.266 0.000 0.270 215 T C 1.247 175.743 174.700 -0.340 0.000 1.068 215 T CA 1.404 63.337 62.100 -0.278 0.000 1.131 215 T CB -0.286 68.365 68.868 -0.363 0.000 0.871 215 T HN 0.558 nan 8.240 nan 0.000 0.479 216 H N 0.073 119.176 119.070 0.055 0.000 2.529 216 H HA 0.288 4.685 4.556 -0.266 0.000 0.277 216 H C 0.106 175.463 175.328 0.049 0.000 1.004 216 H CA -0.233 55.845 56.048 0.050 0.000 1.167 216 H CB -0.183 29.611 29.762 0.054 0.000 1.445 216 H HN 0.417 nan 8.280 nan 0.000 0.554 217 D N 1.200 121.663 120.400 0.105 0.000 2.371 217 D HA 0.023 4.504 4.640 -0.266 0.000 0.256 217 D C 0.977 177.307 176.300 0.051 0.000 1.193 217 D CA -0.047 54.013 54.000 0.099 0.000 0.881 217 D CB 1.020 41.899 40.800 0.132 0.000 1.143 217 D HN 0.170 nan 8.370 nan 0.000 0.473 218 L N 3.105 124.335 121.223 0.011 0.000 2.556 218 L HA 0.170 4.350 4.340 -0.266 0.000 0.226 218 L C 2.191 179.016 176.870 -0.074 0.000 1.089 218 L CA 0.168 54.997 54.840 -0.018 0.000 0.864 218 L CB 0.075 42.124 42.059 -0.016 0.000 1.067 218 L HN 0.431 nan 8.230 nan 0.000 0.477 219 A N 0.470 123.191 122.820 -0.166 0.000 1.930 219 A HA 0.350 4.510 4.320 -0.266 0.000 0.215 219 A C 1.142 178.643 177.584 -0.138 0.000 1.176 219 A CA 1.143 53.017 52.037 -0.271 0.000 0.632 219 A CB -0.118 18.481 19.000 -0.668 0.000 0.819 219 A HN 0.264 nan 8.150 nan 0.000 0.445 220 A N 0.010 122.802 122.820 -0.048 0.000 2.414 220 A HA 0.573 4.734 4.320 -0.266 0.000 0.286 220 A C 0.009 177.645 177.584 0.087 0.000 1.073 220 A CA 0.102 52.188 52.037 0.081 0.000 0.727 220 A CB 0.396 19.514 19.000 0.197 0.000 1.215 220 A HN 0.567 nan 8.150 nan 0.000 0.430 221 T N 0.666 115.259 114.554 0.065 0.000 2.918 221 T HA 0.562 4.752 4.350 -0.266 0.000 0.283 221 T C -1.807 172.940 174.700 0.079 0.000 1.001 221 T CA -1.658 60.475 62.100 0.056 0.000 1.041 221 T CB 1.103 69.989 68.868 0.030 0.000 1.028 221 T HN 0.194 nan 8.240 nan 0.000 0.511 222 P HA -0.140 nan 4.420 nan 0.000 0.216 222 P C 1.732 179.037 177.300 0.009 0.000 1.157 222 P CA 1.877 65.050 63.100 0.121 0.000 0.880 222 P CB -0.360 31.399 31.700 0.097 0.000 0.791 223 A N -0.417 122.391 122.820 -0.020 0.000 1.908 223 A HA -0.295 3.865 4.320 -0.266 0.000 0.218 223 A C 2.233 179.790 177.584 -0.045 0.000 1.181 223 A CA 1.882 53.884 52.037 -0.058 0.000 0.627 223 A CB -1.407 17.574 19.000 -0.032 0.000 0.818 223 A HN 0.254 nan 8.150 nan 0.000 0.445 224 Q N -0.948 118.854 119.800 0.002 0.000 2.230 224 Q HA -0.039 4.142 4.340 -0.266 0.000 0.202 224 Q C 2.174 178.194 176.000 0.033 0.000 0.963 224 Q CA 0.821 56.636 55.803 0.019 0.000 0.866 224 Q CB -0.318 28.448 28.738 0.047 0.000 0.931 224 Q HN 0.701 nan 8.270 nan 0.000 0.452 225 G N 1.280 110.121 108.800 0.069 0.000 2.414 225 G HA2 -0.251 3.549 3.960 -0.266 0.000 0.215 225 G HA3 -0.251 3.549 3.960 -0.266 0.000 0.215 225 G C 1.343 176.268 174.900 0.041 0.000 1.188 225 G CA 0.396 45.600 45.100 0.175 0.000 0.783 225 G HN 0.185 nan 8.290 nan 0.000 0.537 226 R N 0.523 120.841 120.500 -0.303 0.000 2.096 226 R HA -0.099 4.082 4.340 -0.266 0.000 0.240 226 R C 2.525 178.731 176.300 -0.157 0.000 1.139 226 R CA 1.640 57.496 56.100 -0.407 0.000 0.952 226 R CB -0.414 29.560 30.300 -0.543 0.000 0.854 226 R HN 0.469 nan 8.270 nan 0.000 0.436 227 E N 0.827 120.970 120.200 -0.094 0.000 2.085 227 E HA -0.195 3.996 4.350 -0.266 0.000 0.194 227 E C 2.098 178.685 176.600 -0.020 0.000 0.994 227 E CA 0.941 57.312 56.400 -0.048 0.000 0.801 227 E CB -0.150 29.534 29.700 -0.026 0.000 0.743 227 E HN 0.277 nan 8.360 nan 0.000 0.453 228 L N 0.508 121.731 121.223 0.001 0.000 2.017 228 L HA -0.194 3.986 4.340 -0.266 0.000 0.208 228 L C 2.362 179.244 176.870 0.020 0.000 1.073 228 L CA 1.431 56.284 54.840 0.022 0.000 0.745 228 L CB -0.236 41.851 42.059 0.047 0.000 0.894 228 L HN 0.126 nan 8.230 nan 0.000 0.432 229 A N -0.987 121.850 122.820 0.027 0.000 1.969 229 A HA -0.228 3.932 4.320 -0.266 0.000 0.218 229 A C 2.066 179.654 177.584 0.007 0.000 1.169 229 A CA 1.540 53.598 52.037 0.035 0.000 0.635 229 A CB -0.357 18.695 19.000 0.087 0.000 0.810 229 A HN 0.638 nan 8.150 nan 0.000 0.445 230 Q N -0.982 118.809 119.800 -0.016 0.000 2.269 230 Q HA 0.170 4.350 4.340 -0.266 0.000 0.201 230 Q C 2.222 178.217 176.000 -0.008 0.000 0.946 230 Q CA 0.762 56.554 55.803 -0.018 0.000 0.877 230 Q CB -0.207 28.508 28.738 -0.038 0.000 0.963 230 Q HN 0.655 nan 8.270 nan 0.000 0.472 231 A N 0.661 123.478 122.820 -0.005 0.000 2.015 231 A HA -0.041 4.119 4.320 -0.266 0.000 0.219 231 A C 0.974 178.560 177.584 0.004 0.000 1.163 231 A CA 0.651 52.687 52.037 -0.001 0.000 0.646 231 A CB -0.115 18.886 19.000 0.001 0.000 0.806 231 A HN 0.240 nan 8.150 nan 0.000 0.448 232 I N 0.722 121.297 120.570 0.008 0.000 2.312 232 I HA 0.364 4.374 4.170 -0.266 0.000 0.290 232 I C 0.592 176.719 176.117 0.017 0.000 1.008 232 I CA -0.673 60.636 61.300 0.014 0.000 1.226 232 I CB 1.496 39.507 38.000 0.018 0.000 1.371 232 I HN 0.208 nan 8.210 nan 0.000 0.468 233 A N 4.866 127.696 122.820 0.017 0.000 2.548 233 A HA 0.376 4.536 4.320 -0.266 0.000 0.247 233 A C 1.403 179.005 177.584 0.031 0.000 1.067 233 A CA 0.703 52.752 52.037 0.020 0.000 0.757 233 A CB -0.452 18.558 19.000 0.017 0.000 0.996 233 A HN 1.251 nan 8.150 nan 0.000 0.504 234 G N 1.184 110.003 108.800 0.032 0.000 2.196 234 G HA2 0.070 3.870 3.960 -0.266 0.000 0.268 234 G HA3 0.070 3.870 3.960 -0.266 0.000 0.268 234 G C 0.724 175.659 174.900 0.058 0.000 0.975 234 G CA 0.763 45.891 45.100 0.045 0.000 0.648 234 G HN 2.261 nan 8.290 nan 0.000 0.538 235 A N -0.265 122.581 122.820 0.043 0.000 2.507 235 A HA 0.603 4.763 4.320 -0.266 0.000 0.235 235 A C 0.846 178.439 177.584 0.014 0.000 1.070 235 A CA 0.973 53.025 52.037 0.024 0.000 0.768 235 A CB 0.337 19.345 19.000 0.012 0.000 1.011 235 A HN 0.748 nan 8.150 nan 0.000 0.502 236 R N 0.132 120.607 120.500 -0.042 0.000 2.803 236 R HA 0.498 4.678 4.340 -0.266 0.000 0.276 236 R C -2.035 174.246 176.300 -0.031 0.000 0.978 236 R CA -0.518 55.567 56.100 -0.026 0.000 0.939 236 R CB 1.510 31.785 30.300 -0.043 0.000 1.179 236 R HN 0.791 nan 8.270 nan 0.000 0.472 237 Y N 2.728 122.970 120.300 -0.096 0.000 2.364 237 Y HA 0.511 4.900 4.550 -0.268 0.000 0.340 237 Y C -1.481 174.367 175.900 -0.087 0.000 0.975 237 Y CA -0.472 57.573 58.100 -0.092 0.000 1.089 237 Y CB 1.610 40.035 38.460 -0.059 0.000 1.192 237 Y HN 0.217 nan 8.280 nan 0.000 0.454 238 V N 6.104 125.518 119.914 -0.832 0.000 2.686 238 V HA 0.349 4.310 4.120 -0.266 0.000 0.306 238 V C -1.080 174.547 176.094 -0.778 0.000 1.065 238 V CA -0.996 60.941 62.300 -0.604 0.000 0.894 238 V CB 1.884 33.499 31.823 -0.346 0.000 1.004 238 V HN 0.790 nan 8.190 nan 0.000 0.424 239 E N 4.238 124.150 120.200 -0.479 0.000 2.176 239 E HA 0.679 4.870 4.350 -0.266 0.000 0.267 239 E C -1.637 174.883 176.600 -0.134 0.000 0.893 239 E CA -0.576 55.648 56.400 -0.293 0.000 0.761 239 E CB 1.600 31.269 29.700 -0.052 0.000 1.133 239 E HN 0.608 nan 8.360 nan 0.000 0.409 240 L N 2.960 124.129 121.223 -0.091 0.000 2.331 240 L HA 0.307 4.488 4.340 -0.266 0.000 0.275 240 L C 0.089 176.951 176.870 -0.012 0.000 1.022 240 L CA -0.986 53.837 54.840 -0.028 0.000 0.812 240 L CB 1.447 43.516 42.059 0.017 0.000 1.257 240 L HN 0.585 nan 8.230 nan 0.000 0.435 241 D N 2.334 122.749 120.400 0.025 0.000 2.597 241 D HA 0.397 4.877 4.640 -0.266 0.000 0.228 241 D C -0.399 175.997 176.300 0.159 0.000 1.120 241 D CA 0.338 54.383 54.000 0.075 0.000 1.083 241 D CB 0.017 40.888 40.800 0.118 0.000 1.116 241 D HN 0.601 nan 8.370 nan 0.000 0.487 242 A N 0.907 123.812 122.820 0.141 0.000 2.588 242 A HA 0.603 4.764 4.320 -0.266 0.000 0.290 242 A C 0.024 177.714 177.584 0.176 0.000 1.136 242 A CA -0.548 51.588 52.037 0.165 0.000 0.681 242 A CB 1.339 20.373 19.000 0.057 0.000 1.282 242 A HN 0.231 nan 8.150 nan 0.000 0.421 243 S N -1.684 114.102 115.700 0.143 0.000 2.389 243 S HA 0.241 4.551 4.470 -0.266 0.000 0.230 243 S C 1.323 175.950 174.600 0.046 0.000 1.197 243 S CA 0.961 59.237 58.200 0.128 0.000 1.092 243 S CB -0.021 63.258 63.200 0.131 0.000 1.050 243 S HN 1.000 nan 8.310 nan 0.000 0.466 244 H N 0.018 119.009 119.070 -0.132 0.000 2.415 244 H HA 0.367 4.763 4.556 -0.267 0.000 0.297 244 H C 0.417 175.522 175.328 -0.372 0.000 1.048 244 H CA 1.161 57.090 56.048 -0.198 0.000 1.365 244 H CB -0.035 29.634 29.762 -0.155 0.000 1.421 244 H HN 0.249 nan 8.280 nan 0.000 0.533 245 I N 2.366 122.573 120.570 -0.605 0.000 2.373 245 I HA 0.043 4.054 4.170 -0.266 0.000 0.287 245 I C 1.436 177.261 176.117 -0.486 0.000 1.124 245 I CA 0.255 61.107 61.300 -0.748 0.000 1.273 245 I CB -0.596 36.827 38.000 -0.960 0.000 1.578 245 I HN 0.339 nan 8.210 nan 0.000 0.572 246 S N 2.643 118.130 115.700 -0.355 0.000 2.447 246 S HA -0.166 4.144 4.470 -0.266 0.000 0.233 246 S C 1.544 175.978 174.600 -0.277 0.000 1.006 246 S CA 0.921 59.015 58.200 -0.177 0.000 0.957 246 S CB -0.330 62.883 63.200 0.021 0.000 0.773 246 S HN 0.693 nan 8.310 nan 0.000 0.507 247 N N 1.835 120.089 118.700 -0.744 0.000 2.459 247 N HA -0.020 4.560 4.740 -0.266 0.000 0.181 247 N C 1.581 176.788 175.510 -0.505 0.000 1.046 247 N CA 0.936 53.272 53.050 -1.190 0.000 0.904 247 N CB -0.418 36.978 38.487 -1.818 0.000 0.964 247 N HN 0.532 nan 8.380 nan 0.000 0.444 248 I N 0.838 121.195 120.570 -0.355 0.000 2.499 248 I HA -0.068 3.943 4.170 -0.266 0.000 0.243 248 I C 2.624 178.647 176.117 -0.157 0.000 1.085 248 I CA 0.539 61.748 61.300 -0.152 0.000 1.422 248 I CB -0.218 37.783 38.000 0.003 0.000 1.165 248 I HN 0.095 nan 8.210 nan 0.000 0.440 249 E N 1.062 121.104 120.200 -0.263 0.000 2.085 249 E HA -0.183 4.008 4.350 -0.266 0.000 0.194 249 E C 0.711 177.254 176.600 -0.094 0.000 0.994 249 E CA 1.114 57.251 56.400 -0.440 0.000 0.801 249 E CB 0.329 29.813 29.700 -0.360 0.000 0.743 249 E HN 0.095 nan 8.360 nan 0.000 0.453 250 R N -0.342 120.142 120.500 -0.026 0.000 3.026 250 R HA 0.325 4.506 4.340 -0.266 0.000 0.317 250 R C 0.416 176.771 176.300 0.092 0.000 1.278 250 R CA 0.363 56.499 56.100 0.060 0.000 1.407 250 R CB 0.291 30.645 30.300 0.090 0.000 1.368 250 R HN 0.185 nan 8.270 nan 0.000 0.612 251 A N 0.623 123.476 122.820 0.056 0.000 1.873 251 A HA -0.242 3.918 4.320 -0.266 0.000 0.218 251 A C 1.897 179.572 177.584 0.150 0.000 1.193 251 A CA 1.931 54.011 52.037 0.071 0.000 0.629 251 A CB -0.234 18.794 19.000 0.046 0.000 0.826 251 A HN 0.468 nan 8.150 nan 0.000 0.447 252 D N -0.369 120.104 120.400 0.121 0.000 2.117 252 D HA -0.093 4.388 4.640 -0.266 0.000 0.197 252 D C 2.128 178.505 176.300 0.128 0.000 0.987 252 D CA 1.463 55.534 54.000 0.118 0.000 0.829 252 D CB -0.063 40.790 40.800 0.089 0.000 0.961 252 D HN 0.362 nan 8.370 nan 0.000 0.460 253 A N 0.119 123.014 122.820 0.125 0.000 1.929 253 A HA -0.103 4.057 4.320 -0.266 0.000 0.216 253 A C 2.088 179.745 177.584 0.121 0.000 1.176 253 A CA 0.658 52.755 52.037 0.100 0.000 0.628 253 A CB -0.993 18.053 19.000 0.077 0.000 0.816 253 A HN 0.384 nan 8.150 nan 0.000 0.444 254 F N 1.338 121.299 119.950 0.019 0.000 2.075 254 F HA -0.187 4.180 4.527 -0.267 0.000 0.297 254 F C 2.531 178.359 175.800 0.047 0.000 1.113 254 F CA 2.367 60.380 58.000 0.020 0.000 1.218 254 F CB -0.490 38.524 39.000 0.023 0.000 0.984 254 F HN 0.218 nan 8.300 nan 0.000 0.472 255 T N 0.354 115.163 114.554 0.424 0.000 2.635 255 T HA -0.303 3.888 4.350 -0.266 0.000 0.267 255 T C 1.816 176.596 174.700 0.134 0.000 1.040 255 T CA 1.977 64.252 62.100 0.292 0.000 1.156 255 T CB -0.416 68.598 68.868 0.244 0.000 0.863 255 T HN 0.091 nan 8.240 nan 0.000 0.430 256 K N 0.905 121.365 120.400 0.100 0.000 2.032 256 K HA -0.120 4.041 4.320 -0.266 0.000 0.209 256 K C 2.337 178.945 176.600 0.013 0.000 1.048 256 K CA 1.932 58.252 56.287 0.056 0.000 0.927 256 K CB -0.929 31.601 32.500 0.050 0.000 0.712 256 K HN 0.303 nan 8.250 nan 0.000 0.441 257 T N 0.069 114.601 114.554 -0.037 0.000 2.684 257 T HA -0.125 4.065 4.350 -0.266 0.000 0.267 257 T C 1.850 176.505 174.700 -0.076 0.000 1.036 257 T CA 1.643 63.689 62.100 -0.090 0.000 1.148 257 T CB -0.371 68.379 68.868 -0.196 0.000 0.863 257 T HN 0.007 nan 8.240 nan 0.000 0.436 258 V N 1.133 120.958 119.914 -0.148 0.000 2.358 258 V HA -0.125 3.836 4.120 -0.266 0.000 0.246 258 V C 2.669 178.796 176.094 0.054 0.000 1.047 258 V CA 1.193 63.442 62.300 -0.084 0.000 1.035 258 V CB -0.639 31.073 31.823 -0.184 0.000 0.658 258 V HN 0.312 nan 8.190 nan 0.000 0.452 259 V N 0.245 120.194 119.914 0.060 0.000 2.307 259 V HA -0.226 3.735 4.120 -0.266 0.000 0.245 259 V C 2.262 178.365 176.094 0.016 0.000 1.045 259 V CA 2.147 64.494 62.300 0.079 0.000 1.024 259 V CB -0.677 31.199 31.823 0.089 0.000 0.651 259 V HN 0.546 nan 8.190 nan 0.000 0.449 260 D N -0.401 120.008 120.400 0.016 0.000 2.117 260 D HA -0.162 4.318 4.640 -0.266 0.000 0.198 260 D C 1.867 178.182 176.300 0.026 0.000 0.982 260 D CA 1.202 55.201 54.000 -0.002 0.000 0.828 260 D CB -0.349 40.459 40.800 0.013 0.000 0.967 260 D HN 0.460 nan 8.370 nan 0.000 0.464 261 F N 1.261 121.178 119.950 -0.053 0.000 2.134 261 F HA -0.079 4.285 4.527 -0.271 0.000 0.299 261 F C 1.938 177.727 175.800 -0.018 0.000 1.097 261 F CA 1.161 59.133 58.000 -0.046 0.000 1.264 261 F CB -0.240 38.716 39.000 -0.074 0.000 1.001 261 F HN -0.123 nan 8.300 nan 0.000 0.479 262 L N -0.202 120.920 121.223 -0.168 0.000 2.418 262 L HA -0.038 4.142 4.340 -0.266 0.000 0.218 262 L C 1.954 178.802 176.870 -0.036 0.000 1.125 262 L CA 1.330 56.043 54.840 -0.212 0.000 0.835 262 L CB -0.715 41.310 42.059 -0.057 0.000 0.953 262 L HN 0.336 nan 8.230 nan 0.000 0.454 263 T N -5.070 109.449 114.554 -0.057 0.000 3.054 263 T HA 0.149 4.340 4.350 -0.266 0.000 0.255 263 T C 0.708 175.332 174.700 -0.128 0.000 1.035 263 T CA -0.418 61.622 62.100 -0.101 0.000 0.941 263 T CB 0.169 68.893 68.868 -0.240 0.000 1.026 263 T HN 0.135 nan 8.240 nan 0.000 0.533 264 E N 0.000 120.113 120.200 -0.144 0.000 2.725 264 E HA 0.000 4.190 4.350 -0.266 0.000 0.291 264 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 264 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440