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 1s5l_1_O DATA FIRST_RESID 1 DATA SEQUENCE AKQTLTYDDI VGTGLANKcP TLDDTARGAY PIDSSQTYRI ARLcLQPTTF DATA SEQUENCE LVKEEPKNKR QEAEFVPTKL VTRETTSLDQ IQGELKVNSD GSLTFVEEDG DATA SEQUENCE IDFQPVTVQM AGGERIPLLF TVKNLVASTQ PNVTSITTST DFKGEFNVPS DATA SEQUENCE YRTANFLDPK GRGLASGYDS AIALPQAKEE ELARANVKRF SLTKGQISLN DATA SEQUENCE VAKVDGRTGE IAGTFESEQL SDDDMGAHEP HEVKIQGVFY ASIEPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 K N 1.269 121.680 120.400 0.018 0.000 2.633 2 K HA 0.300 4.620 4.320 0.000 0.000 0.320 2 K C -1.191 175.416 176.600 0.012 0.000 1.312 2 K CA 0.106 56.402 56.287 0.014 0.000 1.081 2 K CB 0.902 33.410 32.500 0.014 0.000 1.406 2 K HN 0.903 nan 8.250 nan 0.000 0.519 3 Q N 2.145 121.951 119.800 0.010 0.000 2.401 3 Q HA 0.328 4.668 4.340 0.000 0.000 0.260 3 Q C -1.235 174.769 176.000 0.006 0.000 1.034 3 Q CA -0.470 55.338 55.803 0.008 0.000 0.737 3 Q CB 1.433 30.175 28.738 0.007 0.000 1.227 3 Q HN 0.312 nan 8.270 nan 0.000 0.488 4 T N 5.087 119.646 114.554 0.008 0.000 2.752 4 T HA 0.269 4.619 4.350 0.000 0.000 0.295 4 T C -0.035 174.670 174.700 0.009 0.000 0.923 4 T CA -0.235 61.871 62.100 0.009 0.000 1.112 4 T CB 0.142 69.017 68.868 0.013 0.000 0.884 4 T HN 0.569 nan 8.240 nan 0.000 0.525 5 L N 4.708 125.935 121.223 0.006 0.000 2.287 5 L HA 0.242 4.582 4.340 0.000 0.000 0.280 5 L C 0.831 177.711 176.870 0.017 0.000 1.055 5 L CA -0.752 54.089 54.840 0.003 0.000 0.863 5 L CB 0.142 42.195 42.059 -0.010 0.000 1.245 5 L HN 0.681 nan 8.230 nan 0.000 0.432 6 T N -0.088 114.482 114.554 0.027 0.000 2.906 6 T HA -0.143 4.207 4.350 0.000 0.000 0.320 6 T C 0.957 175.710 174.700 0.088 0.000 1.088 6 T CA 0.089 62.225 62.100 0.060 0.000 1.120 6 T CB 0.893 69.795 68.868 0.057 0.000 1.000 6 T HN 0.448 nan 8.240 nan 0.000 0.550 7 Y N 1.265 121.560 120.300 -0.009 0.000 2.315 7 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 7 Y C 2.026 177.922 175.900 -0.007 0.000 1.154 7 Y CA 1.615 59.710 58.100 -0.009 0.000 1.229 7 Y CB -0.255 38.201 38.460 -0.006 0.000 0.980 7 Y HN 0.666 nan 8.280 nan 0.000 0.540 8 D N 0.249 120.727 120.400 0.129 0.000 2.123 8 D HA -0.197 4.444 4.640 0.000 0.000 0.196 8 D C 1.524 177.800 176.300 -0.040 0.000 0.992 8 D CA 1.683 55.711 54.000 0.046 0.000 0.833 8 D CB -0.153 40.682 40.800 0.059 0.000 0.954 8 D HN 0.514 nan 8.370 nan 0.000 0.455 9 D N 0.589 120.967 120.400 -0.037 0.000 2.084 9 D HA -0.056 4.584 4.640 0.000 0.000 0.196 9 D C 2.392 178.634 176.300 -0.095 0.000 0.985 9 D CA 0.384 54.353 54.000 -0.052 0.000 0.826 9 D CB -0.271 40.510 40.800 -0.032 0.000 0.978 9 D HN 0.282 nan 8.370 nan 0.000 0.456 10 I N 1.121 121.611 120.570 -0.133 0.000 2.361 10 I HA -0.191 3.979 4.170 0.000 0.000 0.251 10 I C 2.147 178.121 176.117 -0.238 0.000 1.133 10 I CA 0.493 61.690 61.300 -0.173 0.000 1.413 10 I CB -0.169 37.727 38.000 -0.172 0.000 1.073 10 I HN -0.146 nan 8.210 nan 0.000 0.424 11 V N 1.432 121.129 119.914 -0.362 0.000 3.140 11 V HA -0.177 3.943 4.120 0.000 0.000 0.269 11 V C 2.352 178.342 176.094 -0.174 0.000 1.149 11 V CA 1.662 63.754 62.300 -0.348 0.000 1.162 11 V CB -1.536 30.055 31.823 -0.387 0.000 0.756 11 V HN 0.584 nan 8.190 nan 0.000 0.523 12 G N 0.373 109.094 108.800 -0.133 0.000 2.424 12 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 12 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 12 G C 1.383 176.245 174.900 -0.064 0.000 1.202 12 G CA 1.307 46.358 45.100 -0.082 0.000 0.793 12 G HN 0.514 nan 8.290 nan 0.000 0.534 13 T N 0.020 114.535 114.554 -0.064 0.000 3.084 13 T HA 0.469 4.819 4.350 0.000 0.000 0.270 13 T C 0.808 175.478 174.700 -0.051 0.000 1.008 13 T CA 0.448 62.519 62.100 -0.049 0.000 0.900 13 T CB 0.732 69.577 68.868 -0.039 0.000 1.084 13 T HN 1.221 nan 8.240 nan 0.000 0.538 14 G N 1.610 110.370 108.800 -0.067 0.000 2.694 14 G HA2 -0.162 3.798 3.960 0.000 0.000 0.247 14 G HA3 -0.162 3.798 3.960 0.000 0.000 0.247 14 G C 0.216 175.079 174.900 -0.061 0.000 0.989 14 G CA -0.327 44.735 45.100 -0.063 0.000 1.252 14 G HN 0.478 nan 8.290 nan 0.000 0.483 15 L N 0.928 122.108 121.223 -0.071 0.000 2.577 15 L HA 0.288 4.629 4.340 0.000 0.000 0.225 15 L C 2.975 179.804 176.870 -0.069 0.000 1.053 15 L CA 0.983 55.784 54.840 -0.065 0.000 0.866 15 L CB -0.479 41.540 42.059 -0.066 0.000 1.132 15 L HN 0.686 nan 8.230 nan 0.000 0.486 16 A N 1.480 124.257 122.820 -0.072 0.000 1.881 16 A HA -0.338 3.982 4.320 0.000 0.000 0.219 16 A C 1.836 179.373 177.584 -0.078 0.000 1.215 16 A CA 2.799 54.796 52.037 -0.067 0.000 0.648 16 A CB -0.977 17.992 19.000 -0.051 0.000 0.832 16 A HN 0.525 nan 8.150 nan 0.000 0.455 17 N N -0.194 118.456 118.700 -0.082 0.000 2.192 17 N HA -0.103 4.637 4.740 0.000 0.000 0.188 17 N C 0.745 176.200 175.510 -0.090 0.000 1.013 17 N CA 1.405 54.393 53.050 -0.102 0.000 0.863 17 N CB -0.289 38.143 38.487 -0.092 0.000 0.990 17 N HN 0.559 nan 8.380 nan 0.000 0.430 18 K N 0.734 121.092 120.400 -0.069 0.000 2.312 18 K HA 0.228 4.548 4.320 0.000 0.000 0.287 18 K C -0.574 175.997 176.600 -0.049 0.000 1.062 18 K CA -0.458 55.797 56.287 -0.054 0.000 0.934 18 K CB 0.582 33.056 32.500 -0.043 0.000 1.027 18 K HN 0.084 nan 8.250 nan 0.000 0.478 19 c N 5.161 123.745 118.600 -0.027 0.000 2.689 19 c HA 0.154 4.724 4.570 0.000 0.000 0.409 19 c C -1.753 172.338 174.090 0.002 0.000 1.293 19 c CA -1.191 55.137 56.329 -0.001 0.000 2.136 19 c CB -0.465 42.104 42.510 0.099 0.000 2.719 19 c HN 0.705 nan 8.230 nan 0.000 0.644 20 P HA 0.140 nan 4.420 nan 0.000 0.268 20 P C -0.318 177.093 177.300 0.186 0.000 1.208 20 P CA 0.438 63.494 63.100 -0.072 0.000 0.777 20 P CB 0.327 31.704 31.700 -0.539 0.000 0.875 21 T N 1.676 116.300 114.554 0.115 0.000 2.944 21 T HA 0.622 4.972 4.350 0.000 0.000 0.284 21 T C -0.216 174.544 174.700 0.100 0.000 1.010 21 T CA -0.623 61.531 62.100 0.090 0.000 1.025 21 T CB 0.547 69.435 68.868 0.033 0.000 1.079 21 T HN 0.175 nan 8.240 nan 0.000 0.516 22 L N 1.707 122.949 121.223 0.031 0.000 2.529 22 L HA 0.290 4.630 4.340 0.000 0.000 0.260 22 L C 0.250 177.113 176.870 -0.011 0.000 0.997 22 L CA -0.578 54.265 54.840 0.004 0.000 0.885 22 L CB 1.624 43.652 42.059 -0.051 0.000 1.185 22 L HN 0.660 nan 8.230 nan 0.000 0.442 23 D N 0.851 121.251 120.400 -0.000 0.000 2.154 23 D HA -0.132 4.508 4.640 0.000 0.000 0.211 23 D C 1.185 177.481 176.300 -0.007 0.000 0.977 23 D CA 1.445 55.442 54.000 -0.005 0.000 0.869 23 D CB 0.726 41.526 40.800 0.000 0.000 1.022 23 D HN 0.539 nan 8.370 nan 0.000 0.461 24 D N -1.049 119.349 120.400 -0.003 0.000 2.735 24 D HA 0.046 4.686 4.640 0.000 0.000 0.267 24 D C -0.126 176.171 176.300 -0.004 0.000 1.081 24 D CA 0.568 54.566 54.000 -0.003 0.000 0.980 24 D CB -0.213 40.587 40.800 0.000 0.000 1.129 24 D HN 0.033 nan 8.370 nan 0.000 0.459 25 T N 1.235 115.789 114.554 0.000 0.000 2.738 25 T HA 0.330 4.680 4.350 0.000 0.000 0.277 25 T C 0.135 174.833 174.700 -0.002 0.000 0.981 25 T CA 0.243 62.344 62.100 0.002 0.000 1.211 25 T CB 0.477 69.350 68.868 0.008 0.000 0.932 25 T HN 0.221 nan 8.240 nan 0.000 0.522 26 A N 4.507 127.326 122.820 -0.002 0.000 2.937 26 A HA 0.541 4.861 4.320 0.000 0.000 0.338 26 A C 0.481 178.066 177.584 0.002 0.000 1.273 26 A CA -0.766 51.268 52.037 -0.005 0.000 0.937 26 A CB 0.062 19.058 19.000 -0.008 0.000 1.133 26 A HN 0.627 nan 8.150 nan 0.000 0.491 27 R N 1.518 122.024 120.500 0.009 0.000 2.575 27 R HA 0.400 4.740 4.340 0.000 0.000 0.281 27 R C 1.160 177.478 176.300 0.031 0.000 1.272 27 R CA 0.267 56.378 56.100 0.019 0.000 1.417 27 R CB -0.120 30.194 30.300 0.024 0.000 1.121 27 R HN 0.471 nan 8.270 nan 0.000 0.583 28 G N 1.867 110.683 108.800 0.026 0.000 2.687 28 G HA2 -0.127 3.833 3.960 0.000 0.000 0.209 28 G HA3 -0.127 3.833 3.960 0.000 0.000 0.209 28 G C 0.445 175.387 174.900 0.071 0.000 1.146 28 G CA 0.390 45.513 45.100 0.038 0.000 0.787 28 G HN 0.683 nan 8.290 nan 0.000 0.532 29 A N -0.063 122.799 122.820 0.069 0.000 2.522 29 A HA 0.509 4.829 4.320 0.000 0.000 0.256 29 A C -0.914 176.769 177.584 0.166 0.000 1.086 29 A CA 0.138 52.222 52.037 0.079 0.000 0.763 29 A CB 0.019 19.042 19.000 0.038 0.000 1.024 29 A HN 0.479 nan 8.150 nan 0.000 0.502 30 Y N 3.672 123.978 120.300 0.010 0.000 2.314 30 Y HA 0.372 4.922 4.550 0.000 0.000 0.317 30 Y C -2.353 173.555 175.900 0.013 0.000 1.234 30 Y CA -1.458 56.653 58.100 0.018 0.000 1.111 30 Y CB 1.695 40.173 38.460 0.030 0.000 1.283 30 Y HN 0.679 nan 8.280 nan 0.000 0.418 31 P HA 0.139 nan 4.420 nan 0.000 0.273 31 P C 0.830 178.096 177.300 -0.056 0.000 1.258 31 P CA 0.031 63.034 63.100 -0.161 0.000 0.802 31 P CB 1.103 32.661 31.700 -0.238 0.000 1.040 32 I N -3.680 116.862 120.570 -0.047 0.000 3.793 32 I HA 0.053 4.223 4.170 0.000 0.000 0.315 32 I C 0.582 176.678 176.117 -0.036 0.000 1.275 32 I CA 0.306 61.593 61.300 -0.021 0.000 1.214 32 I CB -0.583 37.403 38.000 -0.023 0.000 1.018 32 I HN -0.081 nan 8.210 nan 0.000 0.439 33 D N 1.500 121.862 120.400 -0.063 0.000 2.393 33 D HA -0.155 4.485 4.640 0.000 0.000 0.220 33 D C 2.064 178.339 176.300 -0.041 0.000 0.974 33 D CA 0.879 54.840 54.000 -0.064 0.000 0.931 33 D CB 0.063 40.805 40.800 -0.096 0.000 0.889 33 D HN 0.416 nan 8.370 nan 0.000 0.512 34 S N -0.131 115.563 115.700 -0.011 0.000 2.345 34 S HA -0.105 4.365 4.470 0.000 0.000 0.220 34 S C 2.142 176.695 174.600 -0.079 0.000 1.031 34 S CA 0.867 59.064 58.200 -0.005 0.000 0.996 34 S CB -0.017 63.217 63.200 0.056 0.000 0.882 34 S HN 0.197 nan 8.310 nan 0.000 0.445 35 S N 1.538 117.205 115.700 -0.056 0.000 2.407 35 S HA -0.202 4.268 4.470 0.000 0.000 0.235 35 S C 1.869 176.410 174.600 -0.098 0.000 1.036 35 S CA 1.245 59.402 58.200 -0.072 0.000 1.013 35 S CB -0.357 62.817 63.200 -0.044 0.000 0.820 35 S HN 0.542 nan 8.310 nan 0.000 0.476 36 Q N 0.111 119.860 119.800 -0.084 0.000 2.137 36 Q HA 0.020 4.360 4.340 0.000 0.000 0.198 36 Q C 1.350 177.283 176.000 -0.112 0.000 0.960 36 Q CA 1.295 57.050 55.803 -0.081 0.000 0.847 36 Q CB 0.134 28.839 28.738 -0.056 0.000 0.915 36 Q HN 0.748 nan 8.270 nan 0.000 0.448 37 T N -3.678 110.793 114.554 -0.138 0.000 2.587 37 T HA 0.414 4.764 4.350 0.000 0.000 0.282 37 T C -1.143 173.387 174.700 -0.283 0.000 1.018 37 T CA -0.842 61.156 62.100 -0.171 0.000 1.120 37 T CB 0.502 69.356 68.868 -0.022 0.000 1.538 37 T HN 0.025 nan 8.240 nan 0.000 0.480 38 Y N 0.405 120.738 120.300 0.055 0.000 2.587 38 Y HA 0.809 5.359 4.550 0.000 0.000 0.337 38 Y C 0.258 176.207 175.900 0.082 0.000 1.065 38 Y CA -1.275 56.862 58.100 0.063 0.000 1.126 38 Y CB 1.763 40.251 38.460 0.046 0.000 1.279 38 Y HN 0.604 nan 8.280 nan 0.000 0.489 39 R N 1.487 122.172 120.500 0.309 0.000 2.668 39 R HA 0.612 4.952 4.340 0.000 0.000 0.272 39 R C -1.667 174.724 176.300 0.152 0.000 1.019 39 R CA -0.648 55.576 56.100 0.208 0.000 0.894 39 R CB 1.464 31.888 30.300 0.207 0.000 1.228 39 R HN 0.670 nan 8.270 nan 0.000 0.460 40 I N 0.398 121.037 120.570 0.115 0.000 3.449 40 I HA 0.839 5.009 4.170 0.000 0.000 0.294 40 I C -0.160 176.017 176.117 0.100 0.000 1.163 40 I CA -1.240 60.108 61.300 0.079 0.000 1.010 40 I CB 1.903 39.934 38.000 0.051 0.000 1.307 40 I HN 0.824 nan 8.210 nan 0.000 0.518 41 A N 1.378 124.262 122.820 0.107 0.000 2.589 41 A HA 0.738 5.059 4.320 0.000 0.000 0.296 41 A C -1.205 176.470 177.584 0.151 0.000 1.062 41 A CA -0.654 51.471 52.037 0.147 0.000 0.686 41 A CB 1.699 20.851 19.000 0.254 0.000 1.282 41 A HN 0.652 nan 8.150 nan 0.000 0.404 42 R N 0.761 121.348 120.500 0.146 0.000 2.435 42 R HA 0.522 4.862 4.340 0.000 0.000 0.308 42 R C -1.776 174.633 176.300 0.181 0.000 0.975 42 R CA -0.578 55.611 56.100 0.148 0.000 0.867 42 R CB 1.825 32.199 30.300 0.123 0.000 1.171 42 R HN 0.589 nan 8.270 nan 0.000 0.470 43 L N 2.933 124.260 121.223 0.174 0.000 2.346 43 L HA 0.505 4.845 4.340 0.000 0.000 0.276 43 L C -0.843 176.130 176.870 0.171 0.000 1.006 43 L CA -0.528 54.417 54.840 0.176 0.000 0.817 43 L CB 1.670 43.766 42.059 0.062 0.000 1.272 43 L HN 0.728 nan 8.230 nan 0.000 0.421 44 c N 5.399 124.144 118.600 0.242 0.000 2.366 44 c HA 0.800 5.370 4.570 0.000 0.000 0.345 44 c C -0.716 173.466 174.090 0.153 0.000 1.209 44 c CA -0.626 55.800 56.329 0.163 0.000 2.050 44 c CB 0.758 43.362 42.510 0.156 0.000 2.359 44 c HN 0.808 nan 8.230 nan 0.000 0.527 45 L N 5.035 126.285 121.223 0.045 0.000 2.439 45 L HA 0.570 4.910 4.340 0.000 0.000 0.270 45 L C -0.591 176.194 176.870 -0.141 0.000 0.972 45 L CA 0.364 55.178 54.840 -0.044 0.000 0.836 45 L CB 1.446 43.472 42.059 -0.054 0.000 1.255 45 L HN 0.859 nan 8.230 nan 0.000 0.404 46 Q N 6.192 125.869 119.800 -0.205 0.000 2.416 46 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 46 Q C -3.034 172.800 176.000 -0.277 0.000 1.067 46 Q CA -1.563 54.109 55.803 -0.217 0.000 0.809 46 Q CB 3.784 32.453 28.738 -0.114 0.000 1.418 46 Q HN 0.353 nan 8.270 nan 0.000 0.411 47 P HA 0.463 nan 4.420 nan 0.000 0.291 47 P C -0.648 176.565 177.300 -0.145 0.000 1.304 47 P CA -0.278 62.700 63.100 -0.203 0.000 0.929 47 P CB 2.579 34.065 31.700 -0.356 0.000 1.317 48 T N -1.701 112.784 114.554 -0.114 0.000 3.019 48 T HA 0.199 4.549 4.350 0.000 0.000 0.247 48 T C 0.411 175.057 174.700 -0.089 0.000 0.992 48 T CA 0.812 62.871 62.100 -0.068 0.000 1.036 48 T CB -0.018 68.842 68.868 -0.014 0.000 1.063 48 T HN 0.735 nan 8.240 nan 0.000 0.476 49 T N -0.034 114.423 114.554 -0.162 0.000 2.840 49 T HA 0.710 5.060 4.350 0.000 0.000 0.317 49 T C -1.610 172.925 174.700 -0.275 0.000 1.401 49 T CA -0.869 61.156 62.100 -0.124 0.000 1.028 49 T CB 1.385 70.256 68.868 0.004 0.000 1.317 49 T HN -0.012 nan 8.240 nan 0.000 0.495 50 F N 0.194 120.207 119.950 0.104 0.000 2.523 50 F HA 0.833 5.360 4.527 0.000 0.000 0.329 50 F C -0.337 175.532 175.800 0.116 0.000 1.061 50 F CA -1.277 56.798 58.000 0.126 0.000 0.967 50 F CB 1.901 40.961 39.000 0.100 0.000 1.218 50 F HN 0.422 nan 8.300 nan 0.000 0.480 51 L N 2.582 123.994 121.223 0.314 0.000 2.476 51 L HA 0.533 4.874 4.340 0.000 0.000 0.269 51 L C -1.416 175.554 176.870 0.168 0.000 0.965 51 L CA -0.756 54.224 54.840 0.233 0.000 0.845 51 L CB 2.071 44.296 42.059 0.277 0.000 1.259 51 L HN 0.249 nan 8.230 nan 0.000 0.403 52 V N 2.912 122.881 119.914 0.093 0.000 2.347 52 V HA 0.324 4.445 4.120 0.000 0.000 0.280 52 V C -0.174 175.866 176.094 -0.090 0.000 1.021 52 V CA -0.786 61.519 62.300 0.008 0.000 0.847 52 V CB 1.467 33.285 31.823 -0.007 0.000 0.990 52 V HN 0.621 nan 8.190 nan 0.000 0.444 53 K N 4.367 124.644 120.400 -0.205 0.000 2.296 53 K HA 0.525 4.845 4.320 0.000 0.000 0.257 53 K C -0.369 176.089 176.600 -0.236 0.000 1.088 53 K CA -0.186 55.883 56.287 -0.364 0.000 0.980 53 K CB 1.368 33.377 32.500 -0.818 0.000 1.430 53 K HN 0.699 nan 8.250 nan 0.000 0.441 54 E N 2.720 122.799 120.200 -0.201 0.000 2.234 54 E HA 0.320 4.670 4.350 0.000 0.000 0.266 54 E C -1.463 175.044 176.600 -0.154 0.000 0.877 54 E CA -0.663 55.609 56.400 -0.213 0.000 0.758 54 E CB 1.372 30.813 29.700 -0.432 0.000 1.170 54 E HN 0.421 nan 8.360 nan 0.000 0.415 55 E N 3.480 123.616 120.200 -0.106 0.000 2.537 55 E HA 0.243 4.593 4.350 0.000 0.000 0.301 55 E C -2.655 173.922 176.600 -0.039 0.000 0.990 55 E CA -0.967 55.392 56.400 -0.067 0.000 0.828 55 E CB 1.454 31.124 29.700 -0.050 0.000 1.243 55 E HN 0.316 nan 8.360 nan 0.000 0.414 56 P HA 0.264 nan 4.420 nan 0.000 0.324 56 P C -1.164 176.134 177.300 -0.003 0.000 1.720 56 P CA -0.356 62.739 63.100 -0.008 0.000 1.431 56 P CB -0.186 31.514 31.700 -0.000 0.000 1.700 57 K N 0.343 120.741 120.400 -0.004 0.000 2.363 57 K HA 0.248 4.568 4.320 0.000 0.000 0.240 57 K C -0.208 176.394 176.600 0.004 0.000 1.169 57 K CA -0.629 55.658 56.287 0.001 0.000 1.131 57 K CB -0.238 32.262 32.500 0.000 0.000 1.771 57 K HN -0.151 nan 8.250 nan 0.000 0.380 58 N N 3.077 121.780 118.700 0.005 0.000 2.225 58 N HA -0.134 4.606 4.740 0.000 0.000 0.257 58 N C -0.023 175.491 175.510 0.008 0.000 1.252 58 N CA 0.695 53.749 53.050 0.007 0.000 0.833 58 N CB 0.460 38.952 38.487 0.008 0.000 1.068 58 N HN 0.598 nan 8.380 nan 0.000 0.468 59 K N -0.119 120.287 120.400 0.010 0.000 3.604 59 K HA -0.174 4.146 4.320 0.000 0.000 0.271 59 K C -0.264 176.343 176.600 0.012 0.000 1.180 59 K CA 0.920 57.213 56.287 0.011 0.000 1.017 59 K CB -0.452 32.054 32.500 0.009 0.000 1.292 59 K HN 0.532 nan 8.250 nan 0.000 0.501 60 R N 1.578 122.085 120.500 0.012 0.000 3.026 60 R HA 0.236 4.576 4.340 0.000 0.000 0.317 60 R C -0.731 175.578 176.300 0.016 0.000 1.278 60 R CA 0.014 56.121 56.100 0.013 0.000 1.407 60 R CB 0.870 31.177 30.300 0.011 0.000 1.368 60 R HN 0.271 nan 8.270 nan 0.000 0.612 61 Q N -0.407 119.406 119.800 0.021 0.000 2.340 61 Q HA 0.283 4.623 4.340 0.000 0.000 0.276 61 Q C -0.179 175.845 176.000 0.040 0.000 1.048 61 Q CA -0.589 55.231 55.803 0.029 0.000 0.832 61 Q CB 2.707 31.458 28.738 0.022 0.000 1.373 61 Q HN 0.146 nan 8.270 nan 0.000 0.409 62 E N 0.593 120.826 120.200 0.056 0.000 2.307 62 E HA 0.381 4.731 4.350 0.000 0.000 0.192 62 E C -0.312 176.361 176.600 0.121 0.000 0.967 62 E CA 0.100 56.542 56.400 0.069 0.000 1.042 62 E CB 0.733 30.465 29.700 0.054 0.000 1.126 62 E HN 0.489 nan 8.360 nan 0.000 0.484 63 A N 1.614 124.527 122.820 0.154 0.000 2.411 63 A HA 0.383 4.704 4.320 0.000 0.000 0.285 63 A C -1.240 176.542 177.584 0.329 0.000 1.129 63 A CA -0.588 51.641 52.037 0.319 0.000 0.736 63 A CB 0.975 20.103 19.000 0.213 0.000 1.186 63 A HN -0.000 nan 8.150 nan 0.000 0.445 64 E N 2.527 122.902 120.200 0.293 0.000 2.489 64 E HA 0.393 4.743 4.350 0.000 0.000 0.232 64 E C -1.641 174.987 176.600 0.046 0.000 0.990 64 E CA 0.007 56.498 56.400 0.151 0.000 0.768 64 E CB 0.567 30.271 29.700 0.007 0.000 1.270 64 E HN 0.440 nan 8.360 nan 0.000 0.423 65 F N 0.819 120.775 119.950 0.010 0.000 2.427 65 F HA 0.362 4.889 4.527 0.000 0.000 0.348 65 F C 0.321 176.131 175.800 0.017 0.000 1.125 65 F CA -1.068 56.942 58.000 0.018 0.000 0.989 65 F CB 1.279 40.294 39.000 0.025 0.000 1.165 65 F HN -0.088 nan 8.300 nan 0.000 0.442 66 V N 5.179 125.182 119.914 0.148 0.000 2.630 66 V HA 0.503 4.623 4.120 0.000 0.000 0.305 66 V C -1.824 174.336 176.094 0.110 0.000 1.046 66 V CA -1.852 60.507 62.300 0.099 0.000 0.934 66 V CB 1.893 33.739 31.823 0.038 0.000 1.003 66 V HN 0.517 nan 8.190 nan 0.000 0.451 67 P HA 0.352 nan 4.420 nan 0.000 0.293 67 P C -0.675 176.682 177.300 0.095 0.000 1.298 67 P CA -0.047 63.111 63.100 0.098 0.000 0.757 67 P CB 0.646 32.390 31.700 0.074 0.000 1.262 68 T N -2.947 111.673 114.554 0.110 0.000 2.889 68 T HA 0.454 4.805 4.350 0.000 0.000 0.315 68 T C -0.866 173.893 174.700 0.098 0.000 1.291 68 T CA -0.999 61.163 62.100 0.102 0.000 1.028 68 T CB 1.454 70.405 68.868 0.138 0.000 1.235 68 T HN 0.209 nan 8.240 nan 0.000 0.491 69 K N 1.451 121.887 120.400 0.061 0.000 2.235 69 K HA 0.531 4.851 4.320 0.000 0.000 0.266 69 K C -0.579 176.040 176.600 0.032 0.000 0.980 69 K CA -0.752 55.564 56.287 0.049 0.000 0.849 69 K CB 1.606 34.123 32.500 0.029 0.000 1.098 69 K HN 0.453 nan 8.250 nan 0.000 0.445 70 L N 3.684 124.934 121.223 0.045 0.000 2.433 70 L HA 0.027 4.367 4.340 0.000 0.000 0.275 70 L C 1.127 177.996 176.870 -0.002 0.000 1.128 70 L CA -0.289 54.560 54.840 0.016 0.000 0.875 70 L CB 0.572 42.663 42.059 0.054 0.000 1.171 70 L HN 0.578 nan 8.230 nan 0.000 0.463 71 V N 1.469 121.368 119.914 -0.025 0.000 2.575 71 V HA -0.051 4.069 4.120 0.000 0.000 0.242 71 V C 1.085 177.172 176.094 -0.010 0.000 1.045 71 V CA 1.033 63.325 62.300 -0.015 0.000 1.065 71 V CB 0.414 32.226 31.823 -0.019 0.000 0.717 71 V HN 0.779 nan 8.190 nan 0.000 0.467 72 T N 3.989 118.529 114.554 -0.024 0.000 2.738 72 T HA 0.285 4.635 4.350 0.000 0.000 0.294 72 T C 0.191 174.894 174.700 0.005 0.000 0.914 72 T CA -0.306 61.790 62.100 -0.006 0.000 1.052 72 T CB -0.059 68.803 68.868 -0.010 0.000 0.897 72 T HN 0.530 nan 8.240 nan 0.000 0.522 73 R N 2.557 123.066 120.500 0.015 0.000 2.490 73 R HA 0.282 4.622 4.340 0.000 0.000 0.278 73 R C -0.227 176.088 176.300 0.025 0.000 1.069 73 R CA -0.776 55.335 56.100 0.019 0.000 1.080 73 R CB 0.333 30.641 30.300 0.014 0.000 1.030 73 R HN 0.388 nan 8.270 nan 0.000 0.491 74 E N 0.968 121.178 120.200 0.016 0.000 2.038 74 E HA -0.265 4.085 4.350 0.000 0.000 0.181 74 E C -0.412 176.198 176.600 0.017 0.000 1.383 74 E CA 1.279 57.681 56.400 0.003 0.000 0.677 74 E CB -1.142 28.555 29.700 -0.005 0.000 1.051 74 E HN 0.872 nan 8.360 nan 0.000 0.317 75 T N -2.002 112.570 114.554 0.031 0.000 3.232 75 T HA -0.014 4.336 4.350 0.000 0.000 0.259 75 T C 1.636 176.304 174.700 -0.054 0.000 0.987 75 T CA 0.667 62.843 62.100 0.126 0.000 1.096 75 T CB 0.087 69.085 68.868 0.216 0.000 1.131 75 T HN 0.291 nan 8.240 nan 0.000 0.445 76 T N 3.452 117.969 114.554 -0.060 0.000 2.176 76 T HA -0.303 4.047 4.350 0.000 0.000 0.197 76 T C 2.163 176.532 174.700 -0.551 0.000 1.683 76 T CA 2.945 64.893 62.100 -0.253 0.000 1.094 76 T CB -1.405 67.393 68.868 -0.117 0.000 0.846 76 T HN 0.622 nan 8.240 nan 0.000 0.404 77 S N 3.078 118.535 115.700 -0.405 0.000 2.264 77 S HA -0.301 4.169 4.470 0.000 0.000 0.361 77 S C 1.123 175.446 174.600 -0.460 0.000 1.089 77 S CA 1.666 59.645 58.200 -0.369 0.000 1.906 77 S CB -1.938 61.118 63.200 -0.240 0.000 1.538 77 S HN 0.582 nan 8.310 nan 0.000 0.491 78 L N 2.837 123.727 121.223 -0.555 0.000 3.152 78 L HA -0.094 4.247 4.340 0.000 0.000 0.321 78 L C -0.837 175.731 176.870 -0.503 0.000 0.979 78 L CA 0.607 55.092 54.840 -0.592 0.000 0.936 78 L CB -1.172 40.419 42.059 -0.780 0.000 1.465 78 L HN 0.467 nan 8.230 nan 0.000 0.505 79 D N 2.757 123.051 120.400 -0.176 0.000 2.354 79 D HA 0.141 4.781 4.640 0.000 0.000 0.230 79 D C -0.615 175.699 176.300 0.023 0.000 1.361 79 D CA -0.355 53.638 54.000 -0.012 0.000 0.992 79 D CB 1.100 41.931 40.800 0.052 0.000 1.409 79 D HN 0.396 nan 8.370 nan 0.000 0.573 80 Q N 3.841 123.671 119.800 0.050 0.000 2.508 80 Q HA 0.490 4.830 4.340 0.000 0.000 0.247 80 Q C -0.859 175.191 176.000 0.082 0.000 1.047 80 Q CA -0.351 55.487 55.803 0.058 0.000 0.783 80 Q CB 0.587 29.352 28.738 0.045 0.000 1.172 80 Q HN 0.482 nan 8.270 nan 0.000 0.515 81 I N 0.942 121.574 120.570 0.103 0.000 3.205 81 I HA 0.441 4.611 4.170 0.000 0.000 0.310 81 I C -0.236 175.953 176.117 0.120 0.000 1.089 81 I CA -1.223 60.149 61.300 0.120 0.000 1.023 81 I CB 2.006 40.107 38.000 0.168 0.000 1.269 81 I HN 0.489 nan 8.210 nan 0.000 0.512 82 Q N 0.677 120.540 119.800 0.105 0.000 2.305 82 Q HA 0.652 4.992 4.340 0.000 0.000 0.271 82 Q C -0.908 175.101 176.000 0.015 0.000 1.046 82 Q CA -0.668 55.177 55.803 0.070 0.000 0.798 82 Q CB 2.818 31.575 28.738 0.031 0.000 1.286 82 Q HN 0.898 nan 8.270 nan 0.000 0.435 83 G N 1.540 110.334 108.800 -0.011 0.000 2.742 83 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 83 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 83 G C -1.290 173.466 174.900 -0.241 0.000 1.436 83 G CA -0.547 44.347 45.100 -0.343 0.000 0.928 83 G HN 0.313 nan 8.290 nan 0.000 0.520 84 E N 0.348 120.343 120.200 -0.341 0.000 2.266 84 E HA 0.421 4.771 4.350 0.000 0.000 0.277 84 E C -0.916 175.646 176.600 -0.064 0.000 1.018 84 E CA -0.782 55.533 56.400 -0.142 0.000 0.840 84 E CB 2.750 32.370 29.700 -0.132 0.000 1.082 84 E HN 0.280 nan 8.360 nan 0.000 0.395 85 L N 2.908 124.188 121.223 0.095 0.000 2.298 85 L HA 0.299 4.639 4.340 0.000 0.000 0.284 85 L C -0.436 176.557 176.870 0.204 0.000 1.013 85 L CA -0.129 54.830 54.840 0.199 0.000 0.824 85 L CB 0.677 42.885 42.059 0.249 0.000 1.221 85 L HN 0.298 nan 8.230 nan 0.000 0.418 86 K N 3.356 123.871 120.400 0.192 0.000 2.221 86 K HA 0.745 5.065 4.320 0.000 0.000 0.243 86 K C -1.332 175.374 176.600 0.176 0.000 0.968 86 K CA -1.013 55.399 56.287 0.207 0.000 0.846 86 K CB 2.405 34.994 32.500 0.149 0.000 1.141 86 K HN 0.274 nan 8.250 nan 0.000 0.434 87 V N 2.791 122.802 119.914 0.162 0.000 2.417 87 V HA 0.179 4.299 4.120 0.000 0.000 0.291 87 V C -0.314 175.830 176.094 0.084 0.000 1.024 87 V CA -1.080 61.279 62.300 0.099 0.000 0.861 87 V CB 1.146 33.003 31.823 0.056 0.000 0.985 87 V HN 0.859 nan 8.190 nan 0.000 0.436 88 N N 2.424 121.161 118.700 0.061 0.000 2.478 88 N HA 0.183 4.923 4.740 0.000 0.000 0.275 88 N C 1.031 176.560 175.510 0.032 0.000 1.221 88 N CA -0.535 52.544 53.050 0.048 0.000 0.979 88 N CB 1.081 39.593 38.487 0.041 0.000 1.202 88 N HN 0.348 nan 8.380 nan 0.000 0.564 89 S N -1.446 114.270 115.700 0.027 0.000 2.528 89 S HA -0.181 4.289 4.470 0.000 0.000 0.244 89 S C 0.083 174.690 174.600 0.010 0.000 0.982 89 S CA 1.374 59.585 58.200 0.018 0.000 0.953 89 S CB -0.875 62.335 63.200 0.016 0.000 0.754 89 S HN 0.780 nan 8.310 nan 0.000 0.529 90 D N -1.861 118.544 120.400 0.009 0.000 2.501 90 D HA 0.369 5.009 4.640 0.000 0.000 0.224 90 D C 0.949 177.248 176.300 -0.002 0.000 1.202 90 D CA 0.428 54.429 54.000 0.002 0.000 0.829 90 D CB -0.202 40.598 40.800 0.000 0.000 1.023 90 D HN 0.195 nan 8.370 nan 0.000 0.499 91 G N 0.140 108.942 108.800 0.002 0.000 2.148 91 G HA2 -0.280 3.681 3.960 0.000 0.000 0.254 91 G HA3 -0.280 3.681 3.960 0.000 0.000 0.254 91 G C 0.373 175.269 174.900 -0.007 0.000 0.981 91 G CA 0.444 45.543 45.100 -0.002 0.000 0.670 91 G HN 0.943 nan 8.290 nan 0.000 0.528 92 S N -0.633 115.065 115.700 -0.003 0.000 2.690 92 S HA 0.840 5.310 4.470 0.000 0.000 0.291 92 S C 0.043 174.650 174.600 0.012 0.000 1.138 92 S CA -0.944 57.245 58.200 -0.018 0.000 1.013 92 S CB 1.975 65.161 63.200 -0.022 0.000 1.053 92 S HN 0.704 nan 8.310 nan 0.000 0.539 93 L N 1.623 122.843 121.223 -0.006 0.000 2.317 93 L HA 0.551 4.891 4.340 0.000 0.000 0.281 93 L C 0.034 177.013 176.870 0.182 0.000 1.024 93 L CA -0.529 54.366 54.840 0.091 0.000 0.810 93 L CB 1.885 44.000 42.059 0.092 0.000 1.240 93 L HN 0.698 nan 8.230 nan 0.000 0.427 94 T N 2.007 116.698 114.554 0.228 0.000 2.887 94 T HA 0.540 4.890 4.350 0.000 0.000 0.288 94 T C -1.173 173.712 174.700 0.309 0.000 1.021 94 T CA -0.323 61.925 62.100 0.247 0.000 1.000 94 T CB 1.683 70.635 68.868 0.141 0.000 1.034 94 T HN 0.243 nan 8.240 nan 0.000 0.467 95 F N 2.815 122.826 119.950 0.102 0.000 2.508 95 F HA 0.764 5.291 4.527 0.000 0.000 0.325 95 F C -1.135 174.668 175.800 0.005 0.000 1.090 95 F CA -0.759 57.255 58.000 0.022 0.000 0.945 95 F CB 1.271 40.225 39.000 -0.076 0.000 1.156 95 F HN 0.266 nan 8.300 nan 0.000 0.463 96 V N 5.233 124.707 119.914 -0.734 0.000 2.655 96 V HA 0.242 4.362 4.120 0.000 0.000 0.301 96 V C -0.719 174.943 176.094 -0.721 0.000 1.082 96 V CA -0.900 61.103 62.300 -0.494 0.000 0.899 96 V CB 1.674 33.358 31.823 -0.233 0.000 1.014 96 V HN 0.806 nan 8.190 nan 0.000 0.429 97 E N 3.694 123.605 120.200 -0.482 0.000 2.280 97 E HA 0.549 4.899 4.350 0.000 0.000 0.261 97 E C -0.098 176.418 176.600 -0.140 0.000 1.088 97 E CA -0.500 55.717 56.400 -0.306 0.000 0.915 97 E CB 2.209 31.882 29.700 -0.045 0.000 1.141 97 E HN 0.637 nan 8.360 nan 0.000 0.433 98 E N 0.298 120.452 120.200 -0.076 0.000 2.476 98 E HA -0.026 4.324 4.350 0.000 0.000 0.193 98 E C 1.130 177.731 176.600 0.002 0.000 0.966 98 E CA -0.002 56.376 56.400 -0.038 0.000 1.114 98 E CB 0.195 29.871 29.700 -0.040 0.000 1.151 98 E HN 0.515 nan 8.360 nan 0.000 0.487 99 D N 0.018 120.433 120.400 0.025 0.000 2.123 99 D HA -0.049 4.591 4.640 0.000 0.000 0.200 99 D C 1.108 177.443 176.300 0.057 0.000 0.976 99 D CA 1.555 55.580 54.000 0.042 0.000 0.831 99 D CB 0.152 40.983 40.800 0.052 0.000 0.974 99 D HN 0.393 nan 8.370 nan 0.000 0.469 100 G N 0.862 109.706 108.800 0.075 0.000 2.160 100 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 100 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 100 G C 0.517 175.480 174.900 0.106 0.000 1.022 100 G CA 0.020 45.173 45.100 0.089 0.000 0.741 100 G HN 0.213 nan 8.290 nan 0.000 0.508 101 I N 1.192 121.839 120.570 0.128 0.000 3.224 101 I HA 0.130 4.300 4.170 0.000 0.000 0.306 101 I C 0.730 176.971 176.117 0.207 0.000 1.231 101 I CA 1.357 62.764 61.300 0.178 0.000 1.421 101 I CB -0.166 37.947 38.000 0.187 0.000 1.315 101 I HN 0.658 nan 8.210 nan 0.000 0.581 102 D N 2.800 123.385 120.400 0.308 0.000 2.648 102 D HA 0.476 5.116 4.640 0.000 0.000 0.244 102 D C -1.641 174.978 176.300 0.531 0.000 1.244 102 D CA -0.384 53.811 54.000 0.326 0.000 0.772 102 D CB 1.734 42.623 40.800 0.149 0.000 1.379 102 D HN 0.180 nan 8.370 nan 0.000 0.428 103 F N -0.690 119.379 119.950 0.199 0.000 2.664 103 F HA 0.406 4.933 4.527 0.000 0.000 0.317 103 F C -0.843 175.032 175.800 0.124 0.000 1.108 103 F CA -0.501 57.571 58.000 0.120 0.000 0.957 103 F CB 2.160 41.188 39.000 0.045 0.000 1.365 103 F HN 0.165 nan 8.300 nan 0.000 0.475 104 Q N 2.450 122.298 119.800 0.080 0.000 2.674 104 Q HA 0.415 4.755 4.340 0.000 0.000 0.249 104 Q C -2.876 173.192 176.000 0.112 0.000 1.011 104 Q CA -1.846 54.045 55.803 0.147 0.000 0.734 104 Q CB 0.922 29.709 28.738 0.083 0.000 1.201 104 Q HN 0.132 nan 8.270 nan 0.000 0.498 105 P HA 0.481 nan 4.420 nan 0.000 0.290 105 P C -0.853 176.347 177.300 -0.168 0.000 1.283 105 P CA -0.706 62.326 63.100 -0.113 0.000 0.869 105 P CB 2.017 33.520 31.700 -0.329 0.000 1.100 106 V N 1.213 121.032 119.914 -0.158 0.000 2.769 106 V HA 0.654 4.774 4.120 0.000 0.000 0.312 106 V C 0.329 176.317 176.094 -0.176 0.000 1.061 106 V CA -0.417 61.796 62.300 -0.145 0.000 0.931 106 V CB 1.899 33.690 31.823 -0.053 0.000 1.010 106 V HN 0.840 nan 8.190 nan 0.000 0.433 107 T N 0.090 114.551 114.554 -0.154 0.000 2.912 107 T HA 0.715 5.065 4.350 0.000 0.000 0.299 107 T C -0.976 173.690 174.700 -0.057 0.000 1.052 107 T CA -0.700 61.333 62.100 -0.112 0.000 0.996 107 T CB 1.695 70.490 68.868 -0.121 0.000 1.070 107 T HN 0.310 nan 8.240 nan 0.000 0.465 108 V N 3.209 123.104 119.914 -0.031 0.000 2.364 108 V HA 0.364 4.485 4.120 0.000 0.000 0.272 108 V C 0.408 176.494 176.094 -0.013 0.000 1.036 108 V CA -0.610 61.678 62.300 -0.021 0.000 0.880 108 V CB 1.177 32.993 31.823 -0.013 0.000 0.991 108 V HN 1.007 nan 8.190 nan 0.000 0.460 109 Q N 5.502 125.289 119.800 -0.022 0.000 2.295 109 Q HA 0.189 4.529 4.340 0.000 0.000 0.259 109 Q C 1.401 177.389 176.000 -0.020 0.000 0.976 109 Q CA -0.535 55.254 55.803 -0.023 0.000 0.923 109 Q CB 1.121 29.828 28.738 -0.051 0.000 1.185 109 Q HN 0.817 nan 8.270 nan 0.000 0.410 110 M N 2.742 122.337 119.600 -0.009 0.000 2.226 110 M HA -0.300 4.180 4.480 0.000 0.000 0.257 110 M C 1.728 178.020 176.300 -0.014 0.000 1.070 110 M CA 2.367 57.664 55.300 -0.006 0.000 1.087 110 M CB -1.766 30.836 32.600 0.002 0.000 1.278 110 M HN 0.686 nan 8.290 nan 0.000 0.426 111 A N 0.613 123.421 122.820 -0.021 0.000 1.896 111 A HA -0.132 4.188 4.320 0.000 0.000 0.220 111 A C 2.382 179.948 177.584 -0.029 0.000 1.206 111 A CA 2.966 54.987 52.037 -0.026 0.000 0.647 111 A CB -1.542 17.436 19.000 -0.037 0.000 0.828 111 A HN 0.798 nan 8.150 nan 0.000 0.455 112 G N -4.044 104.734 108.800 -0.038 0.000 3.228 112 G HA2 0.425 4.385 3.960 0.000 0.000 0.245 112 G HA3 0.425 4.385 3.960 0.000 0.000 0.245 112 G C 1.186 176.070 174.900 -0.027 0.000 1.051 112 G CA 0.968 46.048 45.100 -0.034 0.000 0.809 112 G HN 1.729 nan 8.290 nan 0.000 0.531 113 G N 0.589 109.374 108.800 -0.025 0.000 2.267 113 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 113 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 113 G C 0.392 175.278 174.900 -0.024 0.000 0.998 113 G CA 0.517 45.605 45.100 -0.019 0.000 0.620 113 G HN 0.756 nan 8.290 nan 0.000 0.529 114 E N 2.043 122.223 120.200 -0.033 0.000 2.918 114 E HA 0.033 4.383 4.350 0.000 0.000 0.232 114 E C 0.661 177.241 176.600 -0.034 0.000 1.073 114 E CA -0.036 56.340 56.400 -0.039 0.000 0.949 114 E CB 0.012 29.680 29.700 -0.054 0.000 0.937 114 E HN 0.537 nan 8.360 nan 0.000 0.536 115 R N 4.448 124.931 120.500 -0.029 0.000 2.442 115 R HA 0.299 4.639 4.340 0.000 0.000 0.291 115 R C -0.116 176.162 176.300 -0.036 0.000 1.069 115 R CA -0.023 56.059 56.100 -0.030 0.000 1.022 115 R CB 0.526 30.813 30.300 -0.021 0.000 0.976 115 R HN 0.469 nan 8.270 nan 0.000 0.443 116 I N 4.684 125.225 120.570 -0.049 0.000 2.439 116 I HA 0.283 4.453 4.170 0.000 0.000 0.283 116 I C -2.406 173.621 176.117 -0.150 0.000 1.023 116 I CA -2.316 58.947 61.300 -0.062 0.000 1.100 116 I CB 2.290 40.293 38.000 0.005 0.000 1.238 116 I HN 0.279 nan 8.210 nan 0.000 0.445 117 P HA 0.468 nan 4.420 nan 0.000 0.301 117 P C -1.066 175.895 177.300 -0.565 0.000 1.348 117 P CA -0.343 62.487 63.100 -0.449 0.000 0.826 117 P CB 0.942 32.251 31.700 -0.653 0.000 0.945 118 L N 3.157 124.178 121.223 -0.336 0.000 2.330 118 L HA 0.580 4.920 4.340 0.000 0.000 0.271 118 L C -0.202 176.642 176.870 -0.044 0.000 1.013 118 L CA -1.245 53.486 54.840 -0.182 0.000 0.816 118 L CB 1.388 43.432 42.059 -0.025 0.000 1.287 118 L HN 0.178 nan 8.230 nan 0.000 0.435 119 L N 2.191 123.441 121.223 0.045 0.000 2.257 119 L HA 0.381 4.721 4.340 0.000 0.000 0.290 119 L C -0.710 176.272 176.870 0.186 0.000 1.044 119 L CA -0.006 54.935 54.840 0.168 0.000 0.810 119 L CB 0.656 42.805 42.059 0.151 0.000 1.193 119 L HN 0.355 nan 8.230 nan 0.000 0.425 120 F N 4.758 124.756 119.950 0.079 0.000 2.462 120 F HA 0.323 4.850 4.527 0.000 0.000 0.360 120 F C 0.585 176.363 175.800 -0.036 0.000 1.134 120 F CA 0.346 58.395 58.000 0.081 0.000 1.148 120 F CB 0.371 39.490 39.000 0.197 0.000 1.147 120 F HN 0.608 nan 8.300 nan 0.000 0.550 121 T N 4.116 118.422 114.554 -0.413 0.000 2.925 121 T HA 0.586 4.936 4.350 0.000 0.000 0.285 121 T C 0.099 174.061 174.700 -1.230 0.000 1.021 121 T CA -0.501 61.233 62.100 -0.610 0.000 1.042 121 T CB 1.459 69.996 68.868 -0.550 0.000 1.037 121 T HN 0.411 nan 8.240 nan 0.000 0.481 122 V N 2.336 121.887 119.914 -0.604 0.000 3.623 122 V HA 0.270 4.390 4.120 0.000 0.000 0.283 122 V C 0.605 176.820 176.094 0.202 0.000 1.643 122 V CA -0.379 61.871 62.300 -0.084 0.000 1.121 122 V CB 0.125 32.015 31.823 0.112 0.000 0.933 122 V HN 0.767 nan 8.190 nan 0.000 0.420 123 K N 2.270 122.705 120.400 0.057 0.000 2.489 123 K HA 0.068 4.388 4.320 0.000 0.000 0.278 123 K C 0.631 177.329 176.600 0.163 0.000 1.000 123 K CA 0.570 56.921 56.287 0.107 0.000 1.012 123 K CB 0.026 32.561 32.500 0.059 0.000 0.903 123 K HN 0.321 nan 8.250 nan 0.000 0.485 124 N N 0.358 119.133 118.700 0.125 0.000 2.878 124 N HA -0.215 4.525 4.740 0.000 0.000 0.247 124 N C -0.252 175.332 175.510 0.124 0.000 1.021 124 N CA 0.505 53.617 53.050 0.102 0.000 0.873 124 N CB -1.324 37.217 38.487 0.090 0.000 1.128 124 N HN 0.391 nan 8.380 nan 0.000 0.571 125 L N 0.662 121.997 121.223 0.187 0.000 2.558 125 L HA 0.085 4.425 4.340 0.000 0.000 0.301 125 L C 0.287 177.234 176.870 0.128 0.000 1.267 125 L CA 0.793 55.740 54.840 0.179 0.000 0.854 125 L CB 0.492 42.712 42.059 0.269 0.000 1.103 125 L HN 0.002 nan 8.230 nan 0.000 0.522 126 V N 4.272 124.242 119.914 0.093 0.000 2.668 126 V HA 0.834 4.954 4.120 0.000 0.000 0.304 126 V C -0.429 175.726 176.094 0.102 0.000 1.071 126 V CA 0.049 62.405 62.300 0.093 0.000 0.894 126 V CB 1.629 33.477 31.823 0.041 0.000 1.008 126 V HN 1.134 nan 8.190 nan 0.000 0.425 127 A N 4.195 127.132 122.820 0.195 0.000 2.386 127 A HA 1.047 5.367 4.320 0.000 0.000 0.308 127 A C -0.358 177.374 177.584 0.248 0.000 1.128 127 A CA -0.078 52.086 52.037 0.211 0.000 0.789 127 A CB 2.171 21.299 19.000 0.212 0.000 1.325 127 A HN 1.473 nan 8.150 nan 0.000 0.437 128 S N -0.353 115.496 115.700 0.248 0.000 2.556 128 S HA 0.832 5.302 4.470 0.000 0.000 0.271 128 S C -0.748 173.804 174.600 -0.080 0.000 1.135 128 S CA -0.400 57.860 58.200 0.100 0.000 0.858 128 S CB 1.662 64.882 63.200 0.034 0.000 1.114 128 S HN 0.961 nan 8.310 nan 0.000 0.468 129 T N 2.186 116.622 114.554 -0.196 0.000 2.907 129 T HA 0.493 4.843 4.350 0.000 0.000 0.292 129 T C 0.061 174.660 174.700 -0.169 0.000 1.043 129 T CA -0.691 61.208 62.100 -0.336 0.000 1.003 129 T CB 1.778 70.344 68.868 -0.504 0.000 1.084 129 T HN 0.728 nan 8.240 nan 0.000 0.483 130 Q N 1.532 121.244 119.800 -0.148 0.000 2.713 130 Q HA 0.113 4.453 4.340 0.000 0.000 0.200 130 Q C -0.925 175.031 176.000 -0.074 0.000 1.194 130 Q CA -0.895 54.853 55.803 -0.090 0.000 1.240 130 Q CB -0.308 28.384 28.738 -0.076 0.000 1.902 130 Q HN 0.420 nan 8.270 nan 0.000 0.655 131 P HA -0.257 nan 4.420 nan 0.000 0.211 131 P C -0.502 176.776 177.300 -0.036 0.000 0.948 131 P CA 1.790 64.866 63.100 -0.039 0.000 1.010 131 P CB -0.005 31.676 31.700 -0.032 0.000 0.737 132 N N -2.738 115.940 118.700 -0.036 0.000 2.890 132 N HA 0.319 5.060 4.740 0.000 0.000 0.317 132 N C 0.597 176.092 175.510 -0.024 0.000 1.355 132 N CA -0.981 52.053 53.050 -0.026 0.000 0.803 132 N CB 1.646 40.122 38.487 -0.018 0.000 1.465 132 N HN -0.270 nan 8.380 nan 0.000 0.591 133 V N -0.114 119.794 119.914 -0.009 0.000 3.650 133 V HA -0.019 4.101 4.120 0.000 0.000 0.271 133 V C 1.503 177.604 176.094 0.012 0.000 1.281 133 V CA 0.910 63.215 62.300 0.008 0.000 1.120 133 V CB 0.005 31.838 31.823 0.017 0.000 0.856 133 V HN 0.735 nan 8.190 nan 0.000 0.443 134 T N 1.043 115.597 114.554 -0.000 0.000 2.915 134 T HA -0.040 4.310 4.350 0.000 0.000 0.269 134 T C 0.888 175.590 174.700 0.004 0.000 1.071 134 T CA 1.342 63.442 62.100 -0.001 0.000 1.132 134 T CB -0.085 68.779 68.868 -0.007 0.000 0.878 134 T HN 0.669 nan 8.240 nan 0.000 0.479 135 S N -1.280 114.422 115.700 0.002 0.000 2.570 135 S HA 0.759 5.229 4.470 0.000 0.000 0.286 135 S C -0.029 174.575 174.600 0.006 0.000 1.099 135 S CA -0.906 57.297 58.200 0.004 0.000 0.913 135 S CB 2.101 65.297 63.200 -0.006 0.000 1.085 135 S HN -0.006 nan 8.310 nan 0.000 0.480 136 I N 0.306 120.885 120.570 0.016 0.000 3.620 136 I HA 0.181 4.352 4.170 0.000 0.000 0.255 136 I C 2.437 178.558 176.117 0.007 0.000 1.124 136 I CA 0.336 61.646 61.300 0.015 0.000 1.526 136 I CB -0.447 37.589 38.000 0.061 0.000 1.681 136 I HN 0.780 nan 8.210 nan 0.000 0.420 137 T N -0.083 114.480 114.554 0.015 0.000 2.777 137 T HA -0.136 4.214 4.350 0.000 0.000 0.266 137 T C 1.782 176.481 174.700 -0.002 0.000 1.040 137 T CA 2.437 64.540 62.100 0.006 0.000 1.141 137 T CB -0.276 68.594 68.868 0.003 0.000 0.868 137 T HN 0.328 nan 8.240 nan 0.000 0.444 138 T N 1.183 115.735 114.554 -0.002 0.000 2.536 138 T HA -0.112 4.238 4.350 0.000 0.000 0.263 138 T C 1.164 175.857 174.700 -0.011 0.000 1.115 138 T CA 1.529 63.625 62.100 -0.006 0.000 1.180 138 T CB -0.556 68.308 68.868 -0.006 0.000 0.864 138 T HN 0.373 nan 8.240 nan 0.000 0.419 139 S N 2.140 117.829 115.700 -0.017 0.000 2.532 139 S HA 0.410 4.880 4.470 0.000 0.000 0.318 139 S C -0.180 174.398 174.600 -0.037 0.000 1.083 139 S CA -0.909 57.275 58.200 -0.026 0.000 1.131 139 S CB 0.135 63.316 63.200 -0.032 0.000 0.973 139 S HN 0.549 nan 8.310 nan 0.000 0.468 140 T N 2.142 116.681 114.554 -0.024 0.000 2.771 140 T HA 0.630 4.980 4.350 0.000 0.000 0.291 140 T C -0.959 173.721 174.700 -0.034 0.000 0.954 140 T CA -0.658 61.432 62.100 -0.017 0.000 1.045 140 T CB 0.871 69.755 68.868 0.027 0.000 0.917 140 T HN 0.468 nan 8.240 nan 0.000 0.484 141 D N 1.878 122.216 120.400 -0.103 0.000 2.736 141 D HA 0.491 5.131 4.640 0.000 0.000 0.223 141 D C -1.347 174.791 176.300 -0.269 0.000 1.231 141 D CA -0.326 53.597 54.000 -0.129 0.000 0.818 141 D CB 2.142 42.850 40.800 -0.154 0.000 1.587 141 D HN 0.658 nan 8.370 nan 0.000 0.463 142 F N 0.840 120.757 119.950 -0.055 0.000 2.770 142 F HA 0.175 4.702 4.527 0.000 0.000 0.334 142 F C -1.037 174.687 175.800 -0.128 0.000 1.116 142 F CA -0.625 57.320 58.000 -0.092 0.000 1.152 142 F CB 1.470 40.391 39.000 -0.132 0.000 1.418 142 F HN -0.016 nan 8.300 nan 0.000 0.618 143 K N 2.812 123.272 120.400 0.100 0.000 2.542 143 K HA 0.872 5.192 4.320 0.000 0.000 0.259 143 K C -0.533 176.047 176.600 -0.033 0.000 0.932 143 K CA -1.120 55.154 56.287 -0.022 0.000 0.820 143 K CB 2.969 35.441 32.500 -0.048 0.000 1.345 143 K HN 0.690 nan 8.250 nan 0.000 0.432 144 G N 1.185 109.914 108.800 -0.119 0.000 2.588 144 G HA2 0.408 4.368 3.960 0.000 0.000 0.281 144 G HA3 0.408 4.368 3.960 0.000 0.000 0.281 144 G C -1.553 173.213 174.900 -0.223 0.000 1.223 144 G CA -0.507 44.523 45.100 -0.118 0.000 0.871 144 G HN 0.464 nan 8.290 nan 0.000 0.492 145 E N -1.034 119.038 120.200 -0.214 0.000 2.392 145 E HA 0.626 4.976 4.350 0.000 0.000 0.269 145 E C -1.362 175.090 176.600 -0.246 0.000 0.924 145 E CA -0.636 55.609 56.400 -0.259 0.000 0.784 145 E CB 2.738 32.382 29.700 -0.094 0.000 1.292 145 E HN 0.291 nan 8.360 nan 0.000 0.447 146 F N 0.298 120.248 119.950 -0.001 0.000 2.585 146 F HA 0.443 4.970 4.527 0.000 0.000 0.350 146 F C 0.311 176.121 175.800 0.015 0.000 1.074 146 F CA -0.824 57.178 58.000 0.005 0.000 1.032 146 F CB 1.654 40.649 39.000 -0.008 0.000 1.330 146 F HN 0.264 nan 8.300 nan 0.000 0.495 147 N N 0.208 119.088 118.700 0.300 0.000 2.430 147 N HA 0.494 5.234 4.740 0.000 0.000 0.290 147 N C -2.112 173.464 175.510 0.109 0.000 1.063 147 N CA -0.323 52.822 53.050 0.158 0.000 0.883 147 N CB 2.052 40.609 38.487 0.116 0.000 1.465 147 N HN 0.213 nan 8.380 nan 0.000 0.493 148 V N 4.236 124.205 119.914 0.091 0.000 2.376 148 V HA 0.400 4.520 4.120 0.000 0.000 0.287 148 V C -2.062 174.082 176.094 0.083 0.000 1.015 148 V CA -1.431 60.900 62.300 0.051 0.000 0.834 148 V CB 1.188 33.030 31.823 0.032 0.000 1.001 148 V HN 0.606 nan 8.190 nan 0.000 0.428 149 P HA 0.228 nan 4.420 nan 0.000 0.338 149 P C -0.228 177.122 177.300 0.082 0.000 1.428 149 P CA -0.153 63.061 63.100 0.189 0.000 0.867 149 P CB 0.465 32.294 31.700 0.214 0.000 2.125 150 S N -2.728 112.939 115.700 -0.056 0.000 2.521 150 S HA 0.286 4.756 4.470 0.000 0.000 0.295 150 S C 0.343 174.852 174.600 -0.152 0.000 1.098 150 S CA -0.398 57.677 58.200 -0.208 0.000 0.999 150 S CB -0.151 62.727 63.200 -0.536 0.000 1.034 150 S HN 0.273 nan 8.310 nan 0.000 0.483 151 Y N 4.311 124.469 120.300 -0.237 0.000 2.132 151 Y HA -0.107 4.443 4.550 0.000 0.000 0.280 151 Y C 0.981 176.683 175.900 -0.330 0.000 1.193 151 Y CA 1.904 59.860 58.100 -0.239 0.000 1.157 151 Y CB 0.211 38.533 38.460 -0.229 0.000 0.966 151 Y HN 0.479 nan 8.280 nan 0.000 0.511 152 R N -0.149 120.154 120.500 -0.328 0.000 2.668 152 R HA 0.403 4.743 4.340 0.000 0.000 0.279 152 R C -0.259 175.821 176.300 -0.365 0.000 0.976 152 R CA -0.394 55.415 56.100 -0.485 0.000 0.978 152 R CB 1.282 31.206 30.300 -0.627 0.000 1.133 152 R HN -0.047 nan 8.270 nan 0.000 0.484 153 T N 0.479 114.920 114.554 -0.189 0.000 2.952 153 T HA 0.302 4.652 4.350 0.000 0.000 0.286 153 T C 1.452 176.187 174.700 0.059 0.000 1.024 153 T CA -0.107 61.961 62.100 -0.054 0.000 1.029 153 T CB 1.793 70.679 68.868 0.030 0.000 1.094 153 T HN 0.593 nan 8.240 nan 0.000 0.515 154 A N 1.810 124.724 122.820 0.156 0.000 1.971 154 A HA -0.213 4.107 4.320 0.000 0.000 0.222 154 A C 2.041 179.689 177.584 0.106 0.000 1.182 154 A CA 1.864 53.994 52.037 0.156 0.000 0.649 154 A CB -0.672 18.431 19.000 0.172 0.000 0.818 154 A HN 0.749 nan 8.150 nan 0.000 0.458 155 N N -1.429 117.328 118.700 0.095 0.000 2.512 155 N HA -0.014 4.726 4.740 0.000 0.000 0.183 155 N C 0.097 175.648 175.510 0.068 0.000 1.073 155 N CA 0.102 53.189 53.050 0.062 0.000 0.911 155 N CB -0.398 38.115 38.487 0.044 0.000 0.964 155 N HN 0.470 nan 8.380 nan 0.000 0.447 156 F N 1.809 121.734 119.950 -0.043 0.000 2.590 156 F HA 0.070 4.597 4.527 0.000 0.000 0.389 156 F C 0.227 176.005 175.800 -0.037 0.000 1.049 156 F CA -0.008 57.960 58.000 -0.054 0.000 1.199 156 F CB 0.255 39.208 39.000 -0.077 0.000 1.058 156 F HN -0.135 nan 8.300 nan 0.000 0.556 157 L N 6.878 127.733 121.223 -0.613 0.000 2.287 157 L HA 0.285 4.625 4.340 0.000 0.000 0.287 157 L C -0.185 176.364 176.870 -0.534 0.000 1.022 157 L CA -1.077 53.517 54.840 -0.410 0.000 0.814 157 L CB 1.165 43.060 42.059 -0.274 0.000 1.217 157 L HN 0.592 nan 8.230 nan 0.000 0.420 158 D N 3.477 123.726 120.400 -0.253 0.000 2.423 158 D HA 0.207 4.847 4.640 0.000 0.000 0.255 158 D C -1.982 174.266 176.300 -0.087 0.000 1.174 158 D CA -1.906 52.008 54.000 -0.143 0.000 1.008 158 D CB 0.552 41.361 40.800 0.014 0.000 1.101 158 D HN 0.143 nan 8.370 nan 0.000 0.516 159 P HA -0.193 nan 4.420 nan 0.000 0.219 159 P C 0.667 177.966 177.300 -0.002 0.000 1.151 159 P CA 1.792 64.882 63.100 -0.016 0.000 0.850 159 P CB 0.169 31.873 31.700 0.007 0.000 0.784 160 K N -2.214 118.194 120.400 0.014 0.000 2.438 160 K HA 0.308 4.629 4.320 0.000 0.000 0.205 160 K C 0.481 177.148 176.600 0.113 0.000 1.033 160 K CA 0.226 56.538 56.287 0.041 0.000 1.089 160 K CB -0.012 32.499 32.500 0.018 0.000 0.857 160 K HN 0.132 nan 8.250 nan 0.000 0.522 161 G N 3.595 112.432 108.800 0.061 0.000 2.402 161 G HA2 -0.282 3.678 3.960 0.000 0.000 0.241 161 G HA3 -0.282 3.678 3.960 0.000 0.000 0.241 161 G C -0.340 174.625 174.900 0.108 0.000 0.871 161 G CA 0.438 45.571 45.100 0.055 0.000 1.232 161 G HN 0.391 nan 8.290 nan 0.000 0.369 162 R N 1.475 122.002 120.500 0.046 0.000 3.090 162 R HA 0.588 4.928 4.340 0.000 0.000 0.279 162 R C 0.077 176.402 176.300 0.042 0.000 1.462 162 R CA -0.178 55.964 56.100 0.068 0.000 1.044 162 R CB 0.457 30.819 30.300 0.104 0.000 1.365 162 R HN 1.489 nan 8.270 nan 0.000 0.399 163 G N 1.968 110.786 108.800 0.029 0.000 3.021 163 G HA2 0.490 4.450 3.960 0.000 0.000 0.290 163 G HA3 0.490 4.450 3.960 0.000 0.000 0.290 163 G C -1.226 173.700 174.900 0.043 0.000 1.291 163 G CA -1.101 44.024 45.100 0.042 0.000 0.834 163 G HN 0.265 nan 8.290 nan 0.000 0.564 164 L N 0.825 122.085 121.223 0.061 0.000 2.278 164 L HA 0.455 4.795 4.340 0.000 0.000 0.287 164 L C 1.198 178.103 176.870 0.058 0.000 1.072 164 L CA 0.851 55.732 54.840 0.068 0.000 0.819 164 L CB 1.197 43.320 42.059 0.107 0.000 1.176 164 L HN 1.263 nan 8.230 nan 0.000 0.435 165 A N 2.396 125.238 122.820 0.036 0.000 3.614 165 A HA -0.159 4.161 4.320 0.000 0.000 0.246 165 A C 0.466 178.049 177.584 -0.000 0.000 1.044 165 A CA 0.814 52.864 52.037 0.022 0.000 1.548 165 A CB -1.204 17.818 19.000 0.038 0.000 0.974 165 A HN 0.627 nan 8.150 nan 0.000 0.844 166 S N -2.364 113.331 115.700 -0.009 0.000 2.611 166 S HA 0.700 5.170 4.470 0.000 0.000 0.270 166 S C -0.063 174.504 174.600 -0.055 0.000 1.131 166 S CA 0.865 59.038 58.200 -0.045 0.000 0.826 166 S CB 1.200 64.370 63.200 -0.050 0.000 1.095 166 S HN 2.644 nan 8.310 nan 0.000 0.461 167 G N 0.902 109.634 108.800 -0.113 0.000 2.675 167 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 167 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 167 G C -0.917 173.936 174.900 -0.078 0.000 1.215 167 G CA -0.738 44.296 45.100 -0.110 0.000 0.777 167 G HN 0.671 nan 8.290 nan 0.000 0.638 168 Y N -0.073 120.216 120.300 -0.018 0.000 2.379 168 Y HA 0.221 4.771 4.550 0.000 0.000 0.354 168 Y C 1.768 177.665 175.900 -0.006 0.000 1.269 168 Y CA 0.979 59.072 58.100 -0.012 0.000 1.532 168 Y CB 0.507 38.958 38.460 -0.014 0.000 1.371 168 Y HN 0.604 nan 8.280 nan 0.000 0.666 169 D N -1.310 119.219 120.400 0.214 0.000 2.407 169 D HA 0.157 4.797 4.640 0.000 0.000 0.208 169 D C -0.384 175.960 176.300 0.074 0.000 1.083 169 D CA 0.505 54.569 54.000 0.107 0.000 0.844 169 D CB 0.509 41.355 40.800 0.077 0.000 0.967 169 D HN 0.384 nan 8.370 nan 0.000 0.506 170 S N -1.154 114.585 115.700 0.065 0.000 2.851 170 S HA 0.714 5.184 4.470 0.000 0.000 0.313 170 S C -0.967 173.607 174.600 -0.042 0.000 1.163 170 S CA -0.641 57.561 58.200 0.003 0.000 0.850 170 S CB 1.769 64.958 63.200 -0.019 0.000 1.245 170 S HN 0.043 nan 8.310 nan 0.000 0.558 171 A N 1.256 124.044 122.820 -0.053 0.000 2.478 171 A HA 0.498 4.818 4.320 0.000 0.000 0.327 171 A C 0.832 178.349 177.584 -0.111 0.000 1.431 171 A CA -0.386 51.610 52.037 -0.068 0.000 1.014 171 A CB -1.017 17.960 19.000 -0.039 0.000 1.143 171 A HN 0.718 nan 8.150 nan 0.000 0.532 172 I N 2.111 122.564 120.570 -0.195 0.000 2.179 172 I HA -0.293 3.877 4.170 0.000 0.000 0.242 172 I C 2.810 178.844 176.117 -0.138 0.000 1.088 172 I CA 1.583 62.747 61.300 -0.227 0.000 1.357 172 I CB -0.385 37.381 38.000 -0.389 0.000 1.051 172 I HN 0.616 nan 8.210 nan 0.000 0.409 173 A N 1.284 124.036 122.820 -0.113 0.000 2.093 173 A HA -0.111 4.209 4.320 0.000 0.000 0.222 173 A C 1.286 178.837 177.584 -0.055 0.000 1.162 173 A CA 1.350 53.344 52.037 -0.072 0.000 0.655 173 A CB -0.914 18.053 19.000 -0.055 0.000 0.805 173 A HN 0.538 nan 8.150 nan 0.000 0.461 174 L N -2.560 118.630 121.223 -0.055 0.000 2.556 174 L HA 0.351 4.691 4.340 0.000 0.000 0.243 174 L C -2.147 174.699 176.870 -0.040 0.000 1.331 174 L CA -1.586 53.231 54.840 -0.039 0.000 0.927 174 L CB 0.944 42.985 42.059 -0.030 0.000 1.219 174 L HN -0.104 nan 8.230 nan 0.000 0.490 175 P HA -0.213 nan 4.420 nan 0.000 0.212 175 P C 0.780 178.063 177.300 -0.027 0.000 1.174 175 P CA 1.307 64.383 63.100 -0.039 0.000 0.934 175 P CB 0.149 31.827 31.700 -0.036 0.000 0.791 176 Q N -0.457 119.330 119.800 -0.021 0.000 2.292 176 Q HA 0.280 4.621 4.340 0.000 0.000 0.235 176 Q C 0.242 176.234 176.000 -0.013 0.000 0.910 176 Q CA 0.083 55.877 55.803 -0.015 0.000 0.952 176 Q CB -0.768 27.963 28.738 -0.013 0.000 1.089 176 Q HN 0.201 nan 8.270 nan 0.000 0.431 177 A N 1.039 123.850 122.820 -0.015 0.000 2.269 177 A HA 0.444 4.764 4.320 0.000 0.000 0.327 177 A C -0.061 177.518 177.584 -0.009 0.000 1.112 177 A CA -0.783 51.246 52.037 -0.012 0.000 0.865 177 A CB 0.612 19.604 19.000 -0.014 0.000 1.227 177 A HN 0.325 nan 8.150 nan 0.000 0.498 178 K N 0.633 121.030 120.400 -0.006 0.000 2.412 178 K HA 0.073 4.393 4.320 0.000 0.000 0.284 178 K C 0.175 176.774 176.600 -0.003 0.000 1.046 178 K CA 0.263 56.548 56.287 -0.003 0.000 0.999 178 K CB 0.931 33.429 32.500 -0.002 0.000 0.941 178 K HN 0.824 nan 8.250 nan 0.000 0.474 179 E N 3.315 123.514 120.200 -0.002 0.000 2.285 179 E HA -0.190 4.160 4.350 0.000 0.000 0.194 179 E C 1.157 177.758 176.600 0.002 0.000 0.997 179 E CA 0.939 57.339 56.400 0.000 0.000 0.845 179 E CB 0.258 29.959 29.700 0.002 0.000 0.782 179 E HN 0.800 nan 8.360 nan 0.000 0.491 180 E N 1.091 121.293 120.200 0.003 0.000 2.019 180 E HA -0.338 4.012 4.350 0.000 0.000 0.208 180 E C 2.061 178.663 176.600 0.005 0.000 1.030 180 E CA 1.665 58.068 56.400 0.004 0.000 0.856 180 E CB -0.551 29.151 29.700 0.004 0.000 0.781 180 E HN 0.293 nan 8.360 nan 0.000 0.471 181 E N 1.011 121.214 120.200 0.004 0.000 2.097 181 E HA -0.207 4.144 4.350 0.000 0.000 0.196 181 E C 2.265 178.869 176.600 0.006 0.000 1.000 181 E CA 1.615 58.018 56.400 0.006 0.000 0.804 181 E CB -0.210 29.493 29.700 0.005 0.000 0.740 181 E HN 0.440 nan 8.360 nan 0.000 0.454 182 L N 0.219 121.445 121.223 0.005 0.000 2.275 182 L HA -0.061 4.280 4.340 0.000 0.000 0.215 182 L C 2.632 179.507 176.870 0.008 0.000 1.119 182 L CA 0.444 55.288 54.840 0.006 0.000 0.790 182 L CB -0.760 41.300 42.059 0.002 0.000 0.919 182 L HN 0.224 nan 8.230 nan 0.000 0.443 183 A N 1.277 124.101 122.820 0.008 0.000 1.882 183 A HA -0.374 3.946 4.320 0.000 0.000 0.220 183 A C 2.344 179.934 177.584 0.011 0.000 1.253 183 A CA 2.599 54.642 52.037 0.010 0.000 0.664 183 A CB -0.733 18.272 19.000 0.009 0.000 0.838 183 A HN 0.392 nan 8.150 nan 0.000 0.460 184 R N -0.394 120.111 120.500 0.009 0.000 2.189 184 R HA -0.256 4.084 4.340 0.000 0.000 0.252 184 R C 2.011 178.315 176.300 0.007 0.000 1.134 184 R CA 2.797 58.900 56.100 0.006 0.000 0.954 184 R CB -0.840 29.463 30.300 0.005 0.000 0.890 184 R HN 0.554 nan 8.270 nan 0.000 0.443 185 A N -0.880 121.946 122.820 0.010 0.000 2.030 185 A HA 0.077 4.397 4.320 0.000 0.000 0.215 185 A C 1.466 179.063 177.584 0.022 0.000 1.164 185 A CA 0.813 52.858 52.037 0.015 0.000 0.697 185 A CB -0.122 18.888 19.000 0.017 0.000 0.827 185 A HN 0.415 nan 8.150 nan 0.000 0.457 186 N N -0.097 118.615 118.700 0.021 0.000 2.515 186 N HA 0.033 4.773 4.740 0.000 0.000 0.185 186 N C -0.317 175.213 175.510 0.033 0.000 1.109 186 N CA 0.612 53.679 53.050 0.028 0.000 0.903 186 N CB 0.399 38.900 38.487 0.022 0.000 0.969 186 N HN 0.233 nan 8.380 nan 0.000 0.450 187 V N 1.142 121.073 119.914 0.028 0.000 2.588 187 V HA 0.264 4.384 4.120 0.000 0.000 0.304 187 V C -0.038 176.074 176.094 0.031 0.000 1.042 187 V CA -0.989 61.330 62.300 0.031 0.000 0.877 187 V CB 2.691 34.529 31.823 0.026 0.000 0.996 187 V HN -0.115 nan 8.190 nan 0.000 0.425 188 K N 4.104 124.527 120.400 0.040 0.000 2.110 188 K HA 0.732 5.052 4.320 0.000 0.000 0.263 188 K C -0.704 175.927 176.600 0.052 0.000 0.975 188 K CA -0.796 55.515 56.287 0.040 0.000 0.895 188 K CB 1.982 34.512 32.500 0.050 0.000 1.060 188 K HN 0.587 nan 8.250 nan 0.000 0.448 189 R N 1.488 122.014 120.500 0.043 0.000 2.621 189 R HA 0.347 4.687 4.340 0.000 0.000 0.292 189 R C -1.066 175.298 176.300 0.106 0.000 0.969 189 R CA -0.689 55.456 56.100 0.074 0.000 0.887 189 R CB 1.475 31.800 30.300 0.043 0.000 1.180 189 R HN 0.487 nan 8.270 nan 0.000 0.450 190 F N 2.263 122.212 119.950 -0.001 0.000 2.404 190 F HA 0.291 4.818 4.527 0.000 0.000 0.354 190 F C -0.038 175.760 175.800 -0.003 0.000 1.122 190 F CA -0.454 57.546 58.000 -0.001 0.000 1.080 190 F CB 1.290 40.291 39.000 0.003 0.000 1.131 190 F HN 0.544 nan 8.300 nan 0.000 0.471 191 S N 6.619 122.500 115.700 0.302 0.000 2.451 191 S HA 0.685 5.156 4.470 0.000 0.000 0.301 191 S C -1.164 173.595 174.600 0.265 0.000 1.116 191 S CA -0.820 57.508 58.200 0.214 0.000 1.093 191 S CB 2.032 65.272 63.200 0.067 0.000 1.017 191 S HN 0.599 nan 8.310 nan 0.000 0.482 192 L N 2.907 124.243 121.223 0.188 0.000 2.362 192 L HA 0.748 5.088 4.340 0.000 0.000 0.275 192 L C -0.213 176.713 176.870 0.094 0.000 0.998 192 L CA 0.386 55.316 54.840 0.149 0.000 0.820 192 L CB 1.918 44.037 42.059 0.101 0.000 1.270 192 L HN 1.073 nan 8.230 nan 0.000 0.415 193 T N 1.115 115.721 114.554 0.087 0.000 2.669 193 T HA 0.440 4.790 4.350 0.000 0.000 0.283 193 T C -0.992 173.760 174.700 0.087 0.000 1.019 193 T CA -1.133 61.012 62.100 0.074 0.000 1.039 193 T CB 1.011 69.916 68.868 0.063 0.000 1.374 193 T HN 0.542 nan 8.240 nan 0.000 0.523 194 K N 0.132 120.580 120.400 0.080 0.000 2.451 194 K HA 0.511 4.831 4.320 0.000 0.000 0.280 194 K C 0.088 176.771 176.600 0.139 0.000 1.020 194 K CA -0.464 55.875 56.287 0.087 0.000 1.008 194 K CB -0.001 32.537 32.500 0.063 0.000 0.917 194 K HN 0.775 nan 8.250 nan 0.000 0.478 195 G N 2.133 111.032 108.800 0.164 0.000 2.566 195 G HA2 0.351 4.311 3.960 0.000 0.000 0.311 195 G HA3 0.351 4.311 3.960 0.000 0.000 0.311 195 G C -1.614 173.298 174.900 0.021 0.000 1.322 195 G CA -0.644 44.637 45.100 0.300 0.000 0.969 195 G HN 0.616 nan 8.290 nan 0.000 0.490 196 Q N 1.114 120.907 119.800 -0.011 0.000 2.289 196 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 196 Q C -1.729 174.098 176.000 -0.287 0.000 1.038 196 Q CA -0.689 55.003 55.803 -0.185 0.000 0.812 196 Q CB 2.845 31.544 28.738 -0.065 0.000 1.300 196 Q HN 0.619 nan 8.270 nan 0.000 0.427 197 I N 1.470 121.779 120.570 -0.435 0.000 2.918 197 I HA 0.568 4.738 4.170 0.000 0.000 0.301 197 I C -1.625 174.289 176.117 -0.339 0.000 1.312 197 I CA -0.342 60.695 61.300 -0.438 0.000 1.007 197 I CB 2.346 39.962 38.000 -0.640 0.000 1.281 197 I HN 0.781 nan 8.210 nan 0.000 0.440 198 S N 6.647 122.157 115.700 -0.316 0.000 2.569 198 S HA 0.812 5.282 4.470 0.000 0.000 0.280 198 S C -1.377 173.108 174.600 -0.192 0.000 1.111 198 S CA -0.806 57.272 58.200 -0.202 0.000 0.887 198 S CB 2.118 65.236 63.200 -0.137 0.000 1.095 198 S HN 0.591 nan 8.310 nan 0.000 0.476 199 L N 1.568 122.752 121.223 -0.065 0.000 2.371 199 L HA 0.656 4.996 4.340 0.000 0.000 0.262 199 L C -1.158 175.794 176.870 0.136 0.000 1.006 199 L CA -0.943 53.920 54.840 0.039 0.000 0.818 199 L CB 2.176 44.234 42.059 -0.001 0.000 1.354 199 L HN 0.703 nan 8.230 nan 0.000 0.415 200 N N 1.450 120.281 118.700 0.218 0.000 2.371 200 N HA 0.388 5.128 4.740 0.000 0.000 0.291 200 N C -1.076 174.540 175.510 0.177 0.000 1.053 200 N CA -0.392 52.748 53.050 0.149 0.000 0.870 200 N CB 2.829 41.365 38.487 0.082 0.000 1.503 200 N HN 0.142 nan 8.380 nan 0.000 0.485 201 V N 0.812 120.799 119.914 0.123 0.000 2.432 201 V HA 0.540 4.660 4.120 0.000 0.000 0.275 201 V C 1.090 177.177 176.094 -0.011 0.000 1.043 201 V CA -0.396 61.932 62.300 0.047 0.000 0.925 201 V CB 0.987 32.849 31.823 0.065 0.000 0.985 201 V HN 0.865 nan 8.190 nan 0.000 0.466 202 A N 4.234 127.016 122.820 -0.062 0.000 2.324 202 A HA 0.407 4.727 4.320 0.000 0.000 0.220 202 A C 0.671 178.218 177.584 -0.062 0.000 1.209 202 A CA 0.128 52.135 52.037 -0.051 0.000 0.918 202 A CB 0.341 19.311 19.000 -0.052 0.000 0.959 202 A HN 0.721 nan 8.150 nan 0.000 0.507 203 K N -0.032 120.312 120.400 -0.093 0.000 2.588 203 K HA 0.559 4.879 4.320 0.000 0.000 0.250 203 K C -1.791 174.747 176.600 -0.103 0.000 0.972 203 K CA -0.272 55.964 56.287 -0.085 0.000 0.821 203 K CB 2.654 35.100 32.500 -0.090 0.000 1.249 203 K HN -0.014 nan 8.250 nan 0.000 0.442 204 V N 2.383 122.261 119.914 -0.061 0.000 2.914 204 V HA 0.533 4.653 4.120 0.000 0.000 0.314 204 V C -0.695 175.385 176.094 -0.024 0.000 1.084 204 V CA -0.496 61.773 62.300 -0.051 0.000 0.963 204 V CB 2.155 33.972 31.823 -0.011 0.000 1.025 204 V HN 1.006 nan 8.190 nan 0.000 0.432 205 D N 1.118 121.513 120.400 -0.009 0.000 2.692 205 D HA 0.411 5.051 4.640 0.000 0.000 0.303 205 D C 0.459 176.790 176.300 0.052 0.000 1.278 205 D CA 0.263 54.273 54.000 0.018 0.000 0.852 205 D CB 1.472 42.274 40.800 0.004 0.000 1.375 205 D HN 1.019 nan 8.370 nan 0.000 0.453 206 G N 0.734 109.565 108.800 0.052 0.000 2.596 206 G HA2 -0.350 3.610 3.960 0.000 0.000 0.421 206 G HA3 -0.350 3.610 3.960 0.000 0.000 0.421 206 G C 0.588 175.555 174.900 0.111 0.000 1.364 206 G CA 1.486 46.626 45.100 0.066 0.000 0.954 206 G HN 0.733 nan 8.290 nan 0.000 0.524 207 R N -1.754 118.818 120.500 0.119 0.000 2.453 207 R HA 0.269 4.610 4.340 0.000 0.000 0.233 207 R C 2.434 178.859 176.300 0.208 0.000 0.895 207 R CA 0.795 57.002 56.100 0.178 0.000 1.028 207 R CB 0.465 30.824 30.300 0.097 0.000 1.255 207 R HN 0.437 nan 8.270 nan 0.000 0.571 208 T N -0.182 114.453 114.554 0.134 0.000 3.082 208 T HA 0.119 4.469 4.350 0.000 0.000 0.235 208 T C 1.077 175.828 174.700 0.087 0.000 0.991 208 T CA 0.657 62.826 62.100 0.116 0.000 1.220 208 T CB -0.181 68.744 68.868 0.095 0.000 0.909 208 T HN 0.281 nan 8.240 nan 0.000 0.424 209 G N 1.834 110.678 108.800 0.074 0.000 2.361 209 G HA2 0.299 4.259 3.960 0.000 0.000 0.260 209 G HA3 0.299 4.259 3.960 0.000 0.000 0.260 209 G C 0.261 175.130 174.900 -0.051 0.000 1.261 209 G CA -0.237 44.883 45.100 0.032 0.000 0.897 209 G HN 0.163 nan 8.290 nan 0.000 0.499 210 E N 1.712 121.829 120.200 -0.138 0.000 2.288 210 E HA 0.199 4.549 4.350 0.000 0.000 0.200 210 E C 1.002 177.494 176.600 -0.179 0.000 0.880 210 E CA 0.577 56.878 56.400 -0.166 0.000 0.971 210 E CB 0.474 30.014 29.700 -0.266 0.000 0.954 210 E HN 0.565 nan 8.360 nan 0.000 0.489 211 I N -0.225 120.199 120.570 -0.244 0.000 3.108 211 I HA 0.696 4.866 4.170 0.000 0.000 0.312 211 I C -0.881 174.954 176.117 -0.470 0.000 1.095 211 I CA -1.288 59.878 61.300 -0.223 0.000 1.000 211 I CB 2.292 40.289 38.000 -0.005 0.000 1.229 211 I HN -0.084 nan 8.210 nan 0.000 0.454 212 A N 1.713 124.178 122.820 -0.591 0.000 2.580 212 A HA 0.785 5.105 4.320 0.000 0.000 0.301 212 A C -0.785 176.271 177.584 -0.880 0.000 1.054 212 A CA 0.089 51.591 52.037 -0.892 0.000 0.751 212 A CB 1.198 19.899 19.000 -0.499 0.000 1.275 212 A HN 1.084 nan 8.150 nan 0.000 0.403 213 G N -0.330 107.744 108.800 -1.210 0.000 2.500 213 G HA2 0.633 4.594 3.960 0.000 0.000 0.299 213 G HA3 0.633 4.594 3.960 0.000 0.000 0.299 213 G C -0.864 174.024 174.900 -0.020 0.000 1.242 213 G CA 0.207 45.058 45.100 -0.415 0.000 0.859 213 G HN 1.023 nan 8.290 nan 0.000 0.481 214 T N 1.188 115.853 114.554 0.184 0.000 2.771 214 T HA 0.515 4.865 4.350 0.000 0.000 0.291 214 T C -0.732 174.176 174.700 0.347 0.000 0.954 214 T CA 0.032 62.266 62.100 0.224 0.000 1.045 214 T CB 1.036 69.974 68.868 0.117 0.000 0.917 214 T HN 0.364 nan 8.240 nan 0.000 0.484 215 F N 2.238 122.302 119.950 0.190 0.000 2.368 215 F HA 0.568 5.095 4.527 0.000 0.000 0.315 215 F C 0.535 176.378 175.800 0.071 0.000 1.145 215 F CA -1.096 56.987 58.000 0.139 0.000 1.095 215 F CB 0.797 39.886 39.000 0.147 0.000 1.286 215 F HN 0.607 nan 8.300 nan 0.000 0.530 216 E N 2.140 121.827 120.200 -0.856 0.000 3.575 216 E HA 0.261 4.611 4.350 0.000 0.000 0.390 216 E C -2.041 174.235 176.600 -0.540 0.000 1.009 216 E CA -0.247 55.886 56.400 -0.445 0.000 0.750 216 E CB 0.256 29.838 29.700 -0.196 0.000 1.339 216 E HN 0.681 nan 8.360 nan 0.000 0.475 217 S N 2.951 118.444 115.700 -0.345 0.000 2.632 217 S HA 0.708 5.178 4.470 0.000 0.000 0.289 217 S C -0.662 173.973 174.600 0.057 0.000 1.115 217 S CA -0.941 57.177 58.200 -0.137 0.000 0.889 217 S CB 2.213 65.411 63.200 -0.003 0.000 1.116 217 S HN 0.432 nan 8.310 nan 0.000 0.486 218 E N 0.566 120.834 120.200 0.115 0.000 2.302 218 E HA 0.356 4.706 4.350 0.000 0.000 0.263 218 E C -1.212 175.484 176.600 0.161 0.000 0.897 218 E CA -0.274 56.206 56.400 0.135 0.000 0.809 218 E CB 1.243 31.003 29.700 0.100 0.000 1.270 218 E HN 0.752 nan 8.360 nan 0.000 0.410 219 Q N 2.454 122.345 119.800 0.152 0.000 3.156 219 Q HA 0.625 4.965 4.340 0.000 0.000 0.301 219 Q C -0.575 175.478 176.000 0.088 0.000 1.026 219 Q CA -0.976 54.901 55.803 0.123 0.000 0.827 219 Q CB 1.705 30.494 28.738 0.084 0.000 1.490 219 Q HN 0.405 nan 8.270 nan 0.000 0.492 220 L N 0.895 122.154 121.223 0.061 0.000 2.333 220 L HA 0.515 4.855 4.340 0.000 0.000 0.269 220 L C 0.001 176.876 176.870 0.009 0.000 1.010 220 L CA -0.829 54.033 54.840 0.036 0.000 0.818 220 L CB 2.035 44.109 42.059 0.025 0.000 1.306 220 L HN 0.793 nan 8.230 nan 0.000 0.430 221 S N -0.488 115.208 115.700 -0.007 0.000 2.626 221 S HA 0.128 4.598 4.470 0.000 0.000 0.257 221 S C -0.466 174.068 174.600 -0.110 0.000 1.288 221 S CA -0.752 57.413 58.200 -0.058 0.000 0.980 221 S CB 1.020 64.202 63.200 -0.030 0.000 0.975 221 S HN 0.617 nan 8.310 nan 0.000 0.577 222 D N -0.333 119.952 120.400 -0.192 0.000 2.302 222 D HA 0.249 4.889 4.640 0.000 0.000 0.248 222 D C 0.380 176.573 176.300 -0.178 0.000 1.094 222 D CA -0.376 53.497 54.000 -0.212 0.000 0.897 222 D CB 0.861 41.421 40.800 -0.401 0.000 1.200 222 D HN 0.604 nan 8.370 nan 0.000 0.429 223 D N 1.954 122.232 120.400 -0.205 0.000 2.441 223 D HA 0.011 4.651 4.640 0.000 0.000 0.210 223 D C 0.008 176.097 176.300 -0.351 0.000 1.102 223 D CA -0.109 53.698 54.000 -0.321 0.000 0.840 223 D CB -0.112 40.560 40.800 -0.213 0.000 0.990 223 D HN 0.449 nan 8.370 nan 0.000 0.505 224 D N 1.849 122.119 120.400 -0.217 0.000 2.746 224 D HA -0.234 4.406 4.640 0.000 0.000 0.236 224 D C 0.552 176.782 176.300 -0.116 0.000 1.129 224 D CA 0.820 54.734 54.000 -0.144 0.000 0.691 224 D CB -1.682 39.040 40.800 -0.130 0.000 1.077 224 D HN 0.523 nan 8.370 nan 0.000 0.432 225 M N -2.890 116.635 119.600 -0.125 0.000 2.140 225 M HA -0.217 4.263 4.480 0.000 0.000 0.191 225 M C 0.961 177.228 176.300 -0.055 0.000 0.454 225 M CA 1.726 56.976 55.300 -0.083 0.000 0.403 225 M CB -2.535 30.029 32.600 -0.061 0.000 1.031 225 M HN 1.059 nan 8.290 nan 0.000 0.937 226 G N -1.652 107.098 108.800 -0.083 0.000 2.148 226 G HA2 0.318 4.278 3.960 0.000 0.000 0.120 226 G HA3 0.318 4.278 3.960 0.000 0.000 0.120 226 G C -0.063 174.787 174.900 -0.083 0.000 1.034 226 G CA -0.092 44.971 45.100 -0.061 0.000 0.710 226 G HN 1.436 nan 8.290 nan 0.000 0.495 227 A N -0.083 122.637 122.820 -0.167 0.000 3.540 227 A HA 0.880 5.200 4.320 0.000 0.000 0.180 227 A C 0.440 177.879 177.584 -0.240 0.000 1.231 227 A CA 0.155 52.076 52.037 -0.194 0.000 0.873 227 A CB -0.255 18.578 19.000 -0.277 0.000 1.548 227 A HN 1.669 nan 8.150 nan 0.000 0.570 228 H N 0.382 119.417 119.070 -0.057 0.000 3.134 228 H HA 0.227 4.783 4.556 0.000 0.000 0.326 228 H C -0.353 174.900 175.328 -0.124 0.000 1.017 228 H CA 0.772 56.771 56.048 -0.083 0.000 1.359 228 H CB -0.385 29.314 29.762 -0.105 0.000 1.300 228 H HN 0.537 nan 8.280 nan 0.000 0.596 229 E N 3.962 124.155 120.200 -0.011 0.000 2.415 229 E HA 0.091 4.441 4.350 0.000 0.000 0.262 229 E C -2.157 174.390 176.600 -0.088 0.000 1.038 229 E CA -1.649 54.719 56.400 -0.053 0.000 0.921 229 E CB -0.009 29.684 29.700 -0.010 0.000 0.950 229 E HN 0.597 nan 8.360 nan 0.000 0.438 230 P HA -0.054 nan 4.420 nan 0.000 0.265 230 P C -0.899 176.357 177.300 -0.073 0.000 1.193 230 P CA 0.487 63.520 63.100 -0.112 0.000 0.765 230 P CB 0.427 32.091 31.700 -0.061 0.000 0.823 231 H N 1.697 120.780 119.070 0.022 0.000 2.548 231 H HA 0.258 4.814 4.556 0.000 0.000 0.331 231 H C 0.468 175.782 175.328 -0.024 0.000 1.093 231 H CA -0.276 55.763 56.048 -0.015 0.000 1.367 231 H CB 0.554 30.296 29.762 -0.033 0.000 1.455 231 H HN 0.412 nan 8.280 nan 0.000 0.519 232 E N 1.041 121.287 120.200 0.076 0.000 2.392 232 E HA 0.337 4.687 4.350 0.000 0.000 0.259 232 E C -0.260 176.353 176.600 0.022 0.000 1.108 232 E CA -0.292 56.123 56.400 0.024 0.000 0.916 232 E CB 0.860 30.543 29.700 -0.028 0.000 0.989 232 E HN 0.215 nan 8.360 nan 0.000 0.432 233 V N 1.178 121.125 119.914 0.054 0.000 3.040 233 V HA 0.531 4.651 4.120 0.000 0.000 0.312 233 V C -0.718 175.465 176.094 0.148 0.000 1.115 233 V CA -0.958 61.405 62.300 0.105 0.000 0.998 233 V CB 2.257 34.169 31.823 0.148 0.000 1.042 233 V HN 0.521 nan 8.190 nan 0.000 0.433 234 K N 2.501 123.025 120.400 0.207 0.000 2.553 234 K HA 0.688 5.008 4.320 0.000 0.000 0.250 234 K C -1.984 174.759 176.600 0.238 0.000 0.953 234 K CA -0.489 55.932 56.287 0.225 0.000 0.800 234 K CB 1.762 34.439 32.500 0.294 0.000 1.243 234 K HN 0.663 nan 8.250 nan 0.000 0.435 235 I N 3.282 123.983 120.570 0.218 0.000 2.474 235 I HA 0.347 4.517 4.170 0.000 0.000 0.294 235 I C -0.620 175.608 176.117 0.184 0.000 1.005 235 I CA -0.882 60.545 61.300 0.212 0.000 1.113 235 I CB 2.154 40.398 38.000 0.408 0.000 1.289 235 I HN 0.514 nan 8.210 nan 0.000 0.436 236 Q N 3.555 123.441 119.800 0.142 0.000 2.372 236 Q HA 0.799 5.140 4.340 0.000 0.000 0.273 236 Q C -0.274 175.865 176.000 0.231 0.000 1.078 236 Q CA -0.795 55.124 55.803 0.194 0.000 0.806 236 Q CB 3.287 32.075 28.738 0.084 0.000 1.332 236 Q HN 0.916 nan 8.270 nan 0.000 0.435 237 G N 0.170 109.189 108.800 0.365 0.000 2.562 237 G HA2 0.562 4.522 3.960 0.000 0.000 0.190 237 G HA3 0.562 4.522 3.960 0.000 0.000 0.190 237 G C -1.519 173.521 174.900 0.233 0.000 1.196 237 G CA -0.288 44.932 45.100 0.201 0.000 0.986 237 G HN 0.394 nan 8.290 nan 0.000 0.512 238 V N -0.028 119.968 119.914 0.138 0.000 3.158 238 V HA 0.930 5.050 4.120 0.000 0.000 0.311 238 V C -0.881 175.343 176.094 0.218 0.000 1.181 238 V CA -0.365 62.026 62.300 0.152 0.000 1.054 238 V CB 1.837 33.683 31.823 0.039 0.000 1.085 238 V HN 1.327 nan 8.190 nan 0.000 0.446 239 F N 0.231 120.200 119.950 0.033 0.000 2.741 239 F HA 0.793 5.320 4.527 0.000 0.000 0.313 239 F C -1.960 173.872 175.800 0.054 0.000 1.153 239 F CA -1.207 56.809 58.000 0.026 0.000 0.931 239 F CB 1.549 40.577 39.000 0.045 0.000 1.335 239 F HN 0.510 nan 8.300 nan 0.000 0.460 240 Y N 1.317 121.739 120.300 0.203 0.000 2.477 240 Y HA 0.840 5.390 4.550 0.000 0.000 0.347 240 Y C -1.489 174.528 175.900 0.195 0.000 0.981 240 Y CA -0.808 57.320 58.100 0.047 0.000 1.033 240 Y CB 2.108 40.577 38.460 0.015 0.000 1.245 240 Y HN 1.152 nan 8.280 nan 0.000 0.455 241 A N 3.372 125.926 122.820 -0.444 0.000 2.488 241 A HA 0.661 4.981 4.320 0.000 0.000 0.295 241 A C -1.353 176.108 177.584 -0.205 0.000 1.045 241 A CA -0.223 51.768 52.037 -0.077 0.000 0.703 241 A CB 1.009 20.050 19.000 0.067 0.000 1.271 241 A HN 0.966 nan 8.150 nan 0.000 0.400 242 S N 1.291 117.027 115.700 0.061 0.000 2.600 242 S HA 0.948 5.418 4.470 0.000 0.000 0.300 242 S C -0.559 174.064 174.600 0.038 0.000 1.087 242 S CA -0.617 57.626 58.200 0.071 0.000 0.965 242 S CB 1.309 64.646 63.200 0.228 0.000 1.089 242 S HN 0.820 nan 8.310 nan 0.000 0.496 243 I N 0.242 120.814 120.570 0.003 0.000 2.842 243 I HA 0.576 4.746 4.170 0.000 0.000 0.297 243 I C -1.198 174.949 176.117 0.049 0.000 1.380 243 I CA -0.312 60.986 61.300 -0.003 0.000 1.018 243 I CB 2.448 40.367 38.000 -0.135 0.000 1.311 243 I HN 0.871 nan 8.210 nan 0.000 0.439 244 E N 5.595 125.856 120.200 0.100 0.000 3.664 244 E HA 0.297 4.647 4.350 0.000 0.000 0.378 244 E C -2.990 173.689 176.600 0.131 0.000 1.032 244 E CA -0.680 55.810 56.400 0.151 0.000 0.817 244 E CB 2.382 32.165 29.700 0.138 0.000 1.281 244 E HN 0.497 nan 8.360 nan 0.000 0.488 245 P HA 0.912 nan 4.420 nan 0.000 0.312 245 P C -1.754 175.617 177.300 0.118 0.000 1.282 245 P CA -0.542 62.635 63.100 0.129 0.000 1.246 245 P CB 2.404 34.196 31.700 0.154 0.000 1.936 246 A N 0.000 122.877 122.820 0.095 0.000 2.254 246 A HA 0.000 4.320 4.320 0.000 0.000 0.244 246 A CA 0.000 52.078 52.037 0.069 0.000 0.836 246 A CB 0.000 19.033 19.000 0.055 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486