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 1mzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA AXAGFTYALS VADQYVKSGA VKYALVVGSD VLARTCDPTD DATA SEQUENCE RGTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSYGELLT LPNADRVNPE DATA SEQUENCE NSIHLTMAGN EVFKVAVTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFGGGFTW GSALVRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.077 176.300 -0.372 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 Y N -0.092 120.192 120.300 -0.027 0.000 2.662 2 Y HA 0.853 5.401 4.550 -0.002 0.000 0.335 2 Y C -0.014 175.869 175.900 -0.028 0.000 1.066 2 Y CA -0.733 57.349 58.100 -0.030 0.000 1.116 2 Y CB 2.389 40.831 38.460 -0.030 0.000 1.308 2 Y HN 0.573 nan 8.280 nan 0.000 0.502 3 T N 1.651 116.297 114.554 0.153 0.000 2.823 3 T HA 0.487 4.836 4.350 -0.002 0.000 0.279 3 T C -0.882 173.837 174.700 0.033 0.000 0.998 3 T CA -1.070 61.073 62.100 0.071 0.000 0.994 3 T CB 0.934 69.826 68.868 0.040 0.000 0.960 3 T HN 0.311 nan 8.240 nan 0.000 0.448 4 K N 2.102 122.514 120.400 0.019 0.000 2.316 4 K HA 0.548 4.867 4.320 -0.002 0.000 0.251 4 K C -0.715 175.877 176.600 -0.013 0.000 0.934 4 K CA -0.784 55.478 56.287 -0.040 0.000 0.802 4 K CB 2.205 34.691 32.500 -0.023 0.000 1.171 4 K HN 0.515 nan 8.250 nan 0.000 0.426 5 I N 5.283 125.812 120.570 -0.068 0.000 2.291 5 I HA 0.110 4.278 4.170 -0.002 0.000 0.292 5 I C 1.184 177.356 176.117 0.091 0.000 1.064 5 I CA -0.021 61.307 61.300 0.046 0.000 1.269 5 I CB 0.405 38.470 38.000 0.110 0.000 1.418 5 I HN 0.623 nan 8.210 nan 0.000 0.485 6 I N 2.482 123.106 120.570 0.091 0.000 3.956 6 I HA 0.507 4.676 4.170 -0.002 0.000 0.333 6 I C 0.669 176.827 176.117 0.069 0.000 1.302 6 I CA -0.132 61.218 61.300 0.083 0.000 1.122 6 I CB 0.284 38.324 38.000 0.066 0.000 1.013 6 I HN 0.489 nan 8.210 nan 0.000 0.405 7 G N 0.913 109.759 108.800 0.077 0.000 2.755 7 G HA2 0.559 4.517 3.960 -0.002 0.000 0.297 7 G HA3 0.559 4.517 3.960 -0.002 0.000 0.297 7 G C -1.002 173.936 174.900 0.063 0.000 1.441 7 G CA -0.126 45.002 45.100 0.046 0.000 0.964 7 G HN 0.185 nan 8.290 nan 0.000 0.540 8 T N -1.485 113.091 114.554 0.037 0.000 2.903 8 T HA 0.907 5.255 4.350 -0.002 0.000 0.299 8 T C 0.033 174.726 174.700 -0.011 0.000 1.093 8 T CA -0.276 61.840 62.100 0.027 0.000 1.002 8 T CB 2.291 71.169 68.868 0.016 0.000 1.127 8 T HN 1.780 nan 8.240 nan 0.000 0.488 9 G N 0.192 108.979 108.800 -0.021 0.000 2.692 9 G HA2 0.740 4.699 3.960 -0.002 0.000 0.291 9 G HA3 0.740 4.699 3.960 -0.002 0.000 0.291 9 G C -1.087 173.789 174.900 -0.041 0.000 1.423 9 G CA -0.430 44.648 45.100 -0.036 0.000 0.843 9 G HN 1.589 nan 8.290 nan 0.000 0.486 10 S N -1.194 114.485 115.700 -0.036 0.000 2.565 10 S HA 0.736 5.204 4.470 -0.002 0.000 0.269 10 S C -1.907 172.695 174.600 0.002 0.000 1.153 10 S CA -0.829 57.348 58.200 -0.038 0.000 0.835 10 S CB 1.967 65.119 63.200 -0.079 0.000 1.122 10 S HN 1.657 nan 8.310 nan 0.000 0.462 11 Y N 1.964 122.181 120.300 -0.139 0.000 2.396 11 Y HA 0.699 5.248 4.550 -0.001 0.000 0.332 11 Y C -2.121 173.651 175.900 -0.213 0.000 1.034 11 Y CA -1.047 56.967 58.100 -0.143 0.000 1.057 11 Y CB 1.307 39.712 38.460 -0.091 0.000 1.220 11 Y HN 0.796 nan 8.280 nan 0.000 0.440 12 L N 8.394 129.002 121.223 -1.024 0.000 2.349 12 L HA 0.525 4.863 4.340 -0.002 0.000 0.278 12 L C -2.388 173.874 176.870 -1.013 0.000 0.996 12 L CA -2.379 51.866 54.840 -0.992 0.000 0.825 12 L CB 1.375 42.605 42.059 -1.382 0.000 1.243 12 L HN 0.625 nan 8.230 nan 0.000 0.412 13 P HA 0.019 nan 4.420 nan 0.000 0.267 13 P C 0.805 178.119 177.300 0.025 0.000 1.201 13 P CA -0.041 63.004 63.100 -0.093 0.000 0.775 13 P CB 1.025 32.790 31.700 0.109 0.000 0.854 14 E N 1.139 121.371 120.200 0.053 0.000 2.033 14 E HA -0.214 4.135 4.350 -0.002 0.000 0.199 14 E C 0.754 177.390 176.600 0.060 0.000 1.011 14 E CA 1.229 57.665 56.400 0.061 0.000 0.815 14 E CB -0.395 29.341 29.700 0.060 0.000 0.755 14 E HN 0.577 nan 8.360 nan 0.000 0.451 15 Q N 1.287 121.117 119.800 0.050 0.000 2.286 15 Q HA 0.051 4.390 4.340 -0.002 0.000 0.290 15 Q C -0.984 174.986 176.000 -0.049 0.000 1.049 15 Q CA 0.022 55.832 55.803 0.011 0.000 0.923 15 Q CB 0.607 29.361 28.738 0.026 0.000 1.183 15 Q HN -0.131 nan 8.270 nan 0.000 0.383 16 V N 5.497 125.350 119.914 -0.103 0.000 2.459 16 V HA 0.394 4.513 4.120 -0.002 0.000 0.295 16 V C -0.181 175.852 176.094 -0.102 0.000 1.029 16 V CA -0.624 61.560 62.300 -0.194 0.000 0.874 16 V CB 1.679 33.356 31.823 -0.242 0.000 0.985 16 V HN 0.746 nan 8.190 nan 0.000 0.438 17 R N 3.061 123.509 120.500 -0.086 0.000 2.229 17 R HA 0.555 4.894 4.340 -0.002 0.000 0.332 17 R C 0.145 176.423 176.300 -0.037 0.000 0.989 17 R CA -0.222 55.855 56.100 -0.037 0.000 0.842 17 R CB 1.205 31.503 30.300 -0.004 0.000 1.119 17 R HN 0.921 nan 8.270 nan 0.000 0.456 18 T N 0.694 115.232 114.554 -0.028 0.000 2.897 18 T HA 0.213 4.562 4.350 -0.002 0.000 0.278 18 T C 0.894 175.592 174.700 -0.003 0.000 0.981 18 T CA -0.854 61.234 62.100 -0.021 0.000 0.973 18 T CB 1.155 70.010 68.868 -0.022 0.000 1.092 18 T HN 0.484 nan 8.240 nan 0.000 0.543 19 N N 0.450 119.151 118.700 0.003 0.000 2.188 19 N HA 0.003 4.742 4.740 -0.002 0.000 0.184 19 N C 2.139 177.659 175.510 0.017 0.000 1.018 19 N CA 1.413 54.474 53.050 0.018 0.000 0.858 19 N CB -0.967 37.534 38.487 0.024 0.000 0.989 19 N HN 0.808 nan 8.380 nan 0.000 0.426 20 A N 0.999 123.824 122.820 0.008 0.000 1.972 20 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 20 A C 1.729 179.315 177.584 0.004 0.000 1.169 20 A CA 1.471 53.511 52.037 0.005 0.000 0.635 20 A CB -0.331 18.669 19.000 0.000 0.000 0.810 20 A HN 0.112 nan 8.150 nan 0.000 0.446 21 D N 0.129 120.531 120.400 0.002 0.000 2.097 21 D HA -0.113 4.525 4.640 -0.002 0.000 0.195 21 D C 1.933 178.238 176.300 0.007 0.000 0.989 21 D CA 1.034 55.035 54.000 0.002 0.000 0.827 21 D CB -0.355 40.446 40.800 0.000 0.000 0.966 21 D HN 0.448 nan 8.370 nan 0.000 0.456 22 L N 0.857 122.088 121.223 0.014 0.000 2.083 22 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 22 L C 2.278 179.154 176.870 0.011 0.000 1.083 22 L CA 1.050 55.902 54.840 0.019 0.000 0.752 22 L CB -0.343 41.737 42.059 0.036 0.000 0.899 22 L HN 0.011 nan 8.230 nan 0.000 0.433 23 E N 0.122 120.328 120.200 0.010 0.000 2.273 23 E HA -0.253 4.096 4.350 -0.002 0.000 0.198 23 E C 1.586 178.181 176.600 -0.008 0.000 1.002 23 E CA 1.150 57.550 56.400 0.000 0.000 0.828 23 E CB 0.054 29.756 29.700 0.003 0.000 0.747 23 E HN 0.440 nan 8.360 nan 0.000 0.491 24 K N -0.835 119.562 120.400 -0.004 0.000 2.358 24 K HA 0.183 4.502 4.320 -0.002 0.000 0.197 24 K C 1.365 177.961 176.600 -0.006 0.000 1.025 24 K CA 0.027 56.310 56.287 -0.006 0.000 1.104 24 K CB 0.476 32.974 32.500 -0.003 0.000 0.855 24 K HN 0.081 nan 8.250 nan 0.000 0.531 25 M N 0.042 119.639 119.600 -0.005 0.000 2.571 25 M HA 0.068 4.547 4.480 -0.002 0.000 0.259 25 M C 0.259 176.551 176.300 -0.012 0.000 1.205 25 M CA 0.145 55.442 55.300 -0.005 0.000 1.138 25 M CB 1.120 33.722 32.600 0.003 0.000 1.329 25 M HN -0.078 nan 8.290 nan 0.000 0.503 26 V N -4.286 115.617 119.914 -0.018 0.000 3.226 26 V HA 0.475 4.593 4.120 -0.002 0.000 0.304 26 V C -1.498 174.564 176.094 -0.054 0.000 1.336 26 V CA -1.266 61.014 62.300 -0.034 0.000 1.066 26 V CB 1.697 33.500 31.823 -0.033 0.000 1.087 26 V HN -0.041 nan 8.190 nan 0.000 0.451 27 D N 1.593 121.945 120.400 -0.081 0.000 2.416 27 D HA 0.576 5.215 4.640 -0.002 0.000 0.240 27 D C -0.171 176.026 176.300 -0.172 0.000 1.250 27 D CA 1.002 54.936 54.000 -0.110 0.000 0.967 27 D CB 0.052 40.783 40.800 -0.116 0.000 1.059 27 D HN 0.992 nan 8.370 nan 0.000 0.512 28 T N 0.715 115.189 114.554 -0.134 0.000 2.711 28 T HA 0.573 4.922 4.350 -0.002 0.000 0.302 28 T C -1.544 173.125 174.700 -0.052 0.000 1.373 28 T CA -0.538 61.466 62.100 -0.160 0.000 1.000 28 T CB 0.948 69.758 68.868 -0.097 0.000 1.483 28 T HN 0.256 nan 8.240 nan 0.000 0.499 29 S N 0.529 116.244 115.700 0.025 0.000 2.569 29 S HA 0.467 4.936 4.470 -0.002 0.000 0.280 29 S C 0.561 175.233 174.600 0.120 0.000 1.111 29 S CA -0.421 57.817 58.200 0.063 0.000 0.887 29 S CB 1.817 65.052 63.200 0.059 0.000 1.095 29 S HN 0.738 nan 8.310 nan 0.000 0.476 30 D N 1.075 121.520 120.400 0.076 0.000 2.133 30 D HA -0.233 4.406 4.640 -0.002 0.000 0.192 30 D C 1.592 177.939 176.300 0.079 0.000 1.001 30 D CA 1.914 55.953 54.000 0.065 0.000 0.844 30 D CB -0.059 40.762 40.800 0.035 0.000 0.944 30 D HN 0.707 nan 8.370 nan 0.000 0.447 31 E N -0.644 119.606 120.200 0.083 0.000 2.058 31 E HA -0.188 4.160 4.350 -0.002 0.000 0.194 31 E C 2.186 178.850 176.600 0.106 0.000 0.997 31 E CA 1.001 57.446 56.400 0.074 0.000 0.801 31 E CB -0.675 29.067 29.700 0.070 0.000 0.746 31 E HN 0.490 nan 8.360 nan 0.000 0.450 32 W N 1.285 122.571 121.300 -0.023 0.000 2.355 32 W HA -0.135 4.524 4.660 -0.002 0.000 0.309 32 W C 2.278 178.779 176.519 -0.030 0.000 1.206 32 W CA 1.962 59.292 57.345 -0.026 0.000 1.284 32 W CB -0.473 28.973 29.460 -0.023 0.000 1.145 32 W HN 0.017 nan 8.180 nan 0.000 0.502 33 I N -0.370 120.339 120.570 0.231 0.000 2.127 33 I HA -0.376 3.793 4.170 -0.002 0.000 0.241 33 I C 2.170 178.241 176.117 -0.077 0.000 1.075 33 I CA 1.698 63.042 61.300 0.074 0.000 1.334 33 I CB -1.256 36.819 38.000 0.124 0.000 1.040 33 I HN -0.183 nan 8.210 nan 0.000 0.405 34 V N 0.448 120.337 119.914 -0.042 0.000 2.287 34 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 34 V C 2.504 178.525 176.094 -0.122 0.000 1.053 34 V CA 2.583 64.842 62.300 -0.069 0.000 1.027 34 V CB -1.034 30.767 31.823 -0.038 0.000 0.646 34 V HN 0.479 nan 8.190 nan 0.000 0.447 35 T N -0.234 114.232 114.554 -0.146 0.000 2.788 35 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 35 T C 1.995 176.520 174.700 -0.291 0.000 1.044 35 T CA 1.155 63.141 62.100 -0.191 0.000 1.139 35 T CB -0.181 68.582 68.868 -0.176 0.000 0.867 35 T HN 0.345 nan 8.240 nan 0.000 0.454 36 R N 0.667 120.900 120.500 -0.445 0.000 2.189 36 R HA 0.112 4.451 4.340 -0.002 0.000 0.203 36 R C 2.451 178.541 176.300 -0.350 0.000 1.012 36 R CA 1.412 57.189 56.100 -0.539 0.000 1.015 36 R CB -0.474 29.206 30.300 -1.033 0.000 0.938 36 R HN 0.591 nan 8.270 nan 0.000 0.472 37 T N -4.925 109.475 114.554 -0.256 0.000 2.966 37 T HA 0.207 4.555 4.350 -0.002 0.000 0.254 37 T C 1.325 175.952 174.700 -0.121 0.000 0.961 37 T CA 0.730 62.729 62.100 -0.168 0.000 0.915 37 T CB 0.789 69.574 68.868 -0.138 0.000 1.186 37 T HN 0.276 nan 8.240 nan 0.000 0.505 38 G N 1.810 110.542 108.800 -0.113 0.000 2.162 38 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.260 38 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.260 38 G C -0.007 174.850 174.900 -0.071 0.000 0.976 38 G CA 0.322 45.371 45.100 -0.085 0.000 0.655 38 G HN 0.705 nan 8.290 nan 0.000 0.533 39 I N -0.187 120.342 120.570 -0.068 0.000 2.353 39 I HA 0.441 4.609 4.170 -0.002 0.000 0.293 39 I C 1.458 177.555 176.117 -0.033 0.000 0.992 39 I CA -0.703 60.567 61.300 -0.051 0.000 1.268 39 I CB 1.412 39.381 38.000 -0.051 0.000 1.387 39 I HN 0.037 nan 8.210 nan 0.000 0.478 40 R N 3.276 123.759 120.500 -0.028 0.000 2.257 40 R HA 0.287 4.626 4.340 -0.002 0.000 0.195 40 R C -0.214 176.074 176.300 -0.020 0.000 0.921 40 R CA 0.193 56.280 56.100 -0.021 0.000 1.069 40 R CB 0.730 31.015 30.300 -0.025 0.000 1.115 40 R HN 0.626 nan 8.270 nan 0.000 0.571 41 E N 0.231 120.419 120.200 -0.020 0.000 2.390 41 E HA 0.428 4.777 4.350 -0.002 0.000 0.277 41 E C -1.348 175.249 176.600 -0.006 0.000 0.939 41 E CA -0.842 55.537 56.400 -0.035 0.000 0.769 41 E CB 2.419 32.080 29.700 -0.065 0.000 1.251 41 E HN -0.086 nan 8.360 nan 0.000 0.450 42 R N 0.303 120.784 120.500 -0.032 0.000 2.739 42 R HA 0.521 4.859 4.340 -0.002 0.000 0.271 42 R C -1.371 174.894 176.300 -0.059 0.000 1.010 42 R CA -0.960 55.163 56.100 0.039 0.000 0.897 42 R CB 0.835 31.175 30.300 0.066 0.000 1.236 42 R HN 0.431 nan 8.270 nan 0.000 0.466 43 H N 0.525 119.591 119.070 -0.007 0.000 2.483 43 H HA 0.533 5.087 4.556 -0.003 0.000 0.338 43 H C -0.286 175.043 175.328 0.002 0.000 1.152 43 H CA -0.346 55.683 56.048 -0.031 0.000 1.264 43 H CB 1.106 30.805 29.762 -0.104 0.000 1.510 43 H HN 0.205 nan 8.280 nan 0.000 0.530 44 I N 1.596 122.235 120.570 0.116 0.000 2.447 44 I HA 0.303 4.472 4.170 -0.002 0.000 0.287 44 I C 0.157 176.333 176.117 0.098 0.000 1.023 44 I CA -0.888 60.467 61.300 0.092 0.000 1.083 44 I CB 1.158 39.194 38.000 0.059 0.000 1.245 44 I HN 0.670 nan 8.210 nan 0.000 0.434 45 A N 4.903 127.785 122.820 0.104 0.000 2.511 45 A HA 0.556 4.875 4.320 -0.002 0.000 0.242 45 A C 0.809 178.446 177.584 0.089 0.000 1.069 45 A CA 0.063 52.168 52.037 0.113 0.000 0.763 45 A CB 0.187 19.252 19.000 0.108 0.000 1.001 45 A HN 0.924 nan 8.150 nan 0.000 0.498 46 A N 3.928 126.804 122.820 0.093 0.000 2.409 46 A HA 0.467 4.785 4.320 -0.002 0.000 0.246 46 A C -1.108 176.510 177.584 0.057 0.000 1.099 46 A CA -0.600 51.479 52.037 0.070 0.000 0.789 46 A CB -0.527 18.516 19.000 0.072 0.000 1.053 46 A HN 0.628 nan 8.150 nan 0.000 0.503 47 P HA -0.143 nan 4.420 nan 0.000 0.218 47 P C 0.637 177.956 177.300 0.032 0.000 1.148 47 P CA 1.829 64.950 63.100 0.035 0.000 0.822 47 P CB -0.140 31.576 31.700 0.028 0.000 0.784 48 N N -1.607 117.113 118.700 0.033 0.000 2.276 48 N HA 0.057 4.796 4.740 -0.002 0.000 0.212 48 N C 0.121 175.649 175.510 0.029 0.000 1.127 48 N CA -0.210 52.856 53.050 0.026 0.000 0.834 48 N CB 0.102 38.602 38.487 0.021 0.000 1.014 48 N HN 0.150 nan 8.380 nan 0.000 0.491 49 E N 1.002 121.227 120.200 0.042 0.000 2.222 49 E HA 0.285 4.634 4.350 -0.002 0.000 0.272 49 E C -0.322 176.304 176.600 0.044 0.000 0.982 49 E CA -0.601 55.825 56.400 0.044 0.000 0.842 49 E CB 1.809 31.557 29.700 0.081 0.000 1.144 49 E HN 0.345 nan 8.360 nan 0.000 0.397 50 T N -2.832 111.744 114.554 0.036 0.000 2.812 50 T HA 0.190 4.538 4.350 -0.002 0.000 0.294 50 T C 0.822 175.550 174.700 0.047 0.000 1.159 50 T CA -0.771 61.355 62.100 0.043 0.000 1.008 50 T CB 0.841 69.735 68.868 0.043 0.000 1.289 50 T HN 0.117 nan 8.240 nan 0.000 0.514 51 V N 1.294 121.241 119.914 0.054 0.000 2.392 51 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 51 V C 2.791 178.918 176.094 0.055 0.000 1.059 51 V CA 2.722 65.058 62.300 0.060 0.000 1.051 51 V CB -0.982 30.878 31.823 0.061 0.000 0.658 51 V HN 0.990 nan 8.190 nan 0.000 0.455 52 S N -0.229 115.500 115.700 0.049 0.000 2.377 52 S HA -0.158 4.311 4.470 -0.002 0.000 0.223 52 S C 2.156 176.782 174.600 0.044 0.000 1.030 52 S CA 1.648 59.876 58.200 0.046 0.000 0.970 52 S CB -0.392 62.827 63.200 0.031 0.000 0.830 52 S HN 0.866 nan 8.310 nan 0.000 0.473 53 T N 1.103 115.662 114.554 0.009 0.000 2.821 53 T HA 0.022 4.371 4.350 -0.002 0.000 0.267 53 T C 1.777 176.433 174.700 -0.074 0.000 1.046 53 T CA 0.991 63.082 62.100 -0.015 0.000 1.139 53 T CB -0.471 68.364 68.868 -0.055 0.000 0.871 53 T HN 0.271 nan 8.240 nan 0.000 0.454 54 M N 0.968 120.506 119.600 -0.103 0.000 2.200 54 M HA 0.176 4.655 4.480 -0.002 0.000 0.265 54 M C 2.866 179.135 176.300 -0.052 0.000 1.066 54 M CA 1.483 56.670 55.300 -0.188 0.000 1.127 54 M CB -0.826 31.821 32.600 0.078 0.000 1.379 54 M HN 0.487 nan 8.290 nan 0.000 0.420 55 G N 0.526 109.343 108.800 0.028 0.000 2.440 55 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.218 55 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.218 55 G C 1.357 176.287 174.900 0.050 0.000 1.154 55 G CA 0.625 45.756 45.100 0.052 0.000 0.767 55 G HN 0.415 nan 8.290 nan 0.000 0.552 56 F N 1.847 121.753 119.950 -0.075 0.000 2.126 56 F HA -0.062 4.464 4.527 -0.002 0.000 0.299 56 F C 2.612 178.358 175.800 -0.090 0.000 1.096 56 F CA 1.892 59.846 58.000 -0.075 0.000 1.255 56 F CB -0.037 38.912 39.000 -0.085 0.000 0.997 56 F HN 0.089 nan 8.300 nan 0.000 0.479 57 E N 0.924 120.964 120.200 -0.267 0.000 2.038 57 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 57 E C 2.496 178.963 176.600 -0.222 0.000 1.000 57 E CA 1.376 57.566 56.400 -0.350 0.000 0.803 57 E CB -1.191 28.262 29.700 -0.412 0.000 0.750 57 E HN 0.495 nan 8.360 nan 0.000 0.448 58 A N 1.698 124.464 122.820 -0.090 0.000 1.883 58 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 58 A C 2.472 180.001 177.584 -0.091 0.000 1.186 58 A CA 2.523 54.535 52.037 -0.041 0.000 0.624 58 A CB -0.772 18.233 19.000 0.007 0.000 0.822 58 A HN 0.286 nan 8.150 nan 0.000 0.444 59 A N -1.095 121.656 122.820 -0.116 0.000 1.908 59 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 59 A C 2.306 179.788 177.584 -0.170 0.000 1.181 59 A CA 2.447 54.420 52.037 -0.107 0.000 0.627 59 A CB -1.428 17.525 19.000 -0.078 0.000 0.818 59 A HN 0.447 nan 8.150 nan 0.000 0.445 60 T N -0.388 113.975 114.554 -0.317 0.000 2.720 60 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 60 T C 2.044 176.635 174.700 -0.182 0.000 1.037 60 T CA 1.799 63.705 62.100 -0.323 0.000 1.144 60 T CB -0.241 68.311 68.868 -0.528 0.000 0.864 60 T HN 0.559 nan 8.240 nan 0.000 0.444 61 R N 0.708 121.121 120.500 -0.146 0.000 2.090 61 R HA 0.153 4.492 4.340 -0.002 0.000 0.228 61 R C 2.806 179.066 176.300 -0.067 0.000 1.110 61 R CA 1.081 57.128 56.100 -0.087 0.000 0.973 61 R CB -0.351 29.912 30.300 -0.062 0.000 0.869 61 R HN 0.336 nan 8.270 nan 0.000 0.440 62 A N 1.181 123.964 122.820 -0.062 0.000 1.930 62 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 62 A C 2.115 179.670 177.584 -0.049 0.000 1.175 62 A CA 1.071 53.087 52.037 -0.035 0.000 0.627 62 A CB -0.405 18.589 19.000 -0.011 0.000 0.815 62 A HN 0.160 nan 8.150 nan 0.000 0.443 63 I N -0.670 119.856 120.570 -0.073 0.000 2.226 63 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 63 I C 2.531 178.599 176.117 -0.082 0.000 1.100 63 I CA 1.822 63.069 61.300 -0.088 0.000 1.374 63 I CB -0.302 37.642 38.000 -0.094 0.000 1.057 63 I HN 0.485 nan 8.210 nan 0.000 0.413 64 E N 1.283 121.439 120.200 -0.073 0.000 2.049 64 E HA -0.312 4.036 4.350 -0.002 0.000 0.198 64 E C 2.278 178.849 176.600 -0.048 0.000 1.007 64 E CA 1.902 58.267 56.400 -0.059 0.000 0.809 64 E CB -0.244 29.422 29.700 -0.056 0.000 0.749 64 E HN 0.365 nan 8.360 nan 0.000 0.450 65 M N -0.352 119.222 119.600 -0.042 0.000 2.159 65 M HA -0.108 4.370 4.480 -0.002 0.000 0.263 65 M C 2.088 178.371 176.300 -0.028 0.000 1.063 65 M CA 1.864 57.147 55.300 -0.028 0.000 1.110 65 M CB -0.090 32.500 32.600 -0.018 0.000 1.374 65 M HN 0.247 nan 8.290 nan 0.000 0.411 66 A N -0.080 122.712 122.820 -0.046 0.000 2.015 66 A HA 0.110 4.429 4.320 -0.002 0.000 0.219 66 A C 1.822 179.355 177.584 -0.085 0.000 1.163 66 A CA 1.270 53.266 52.037 -0.068 0.000 0.646 66 A CB -1.278 17.652 19.000 -0.117 0.000 0.806 66 A HN 0.870 nan 8.150 nan 0.000 0.448 67 G N -0.757 107.996 108.800 -0.078 0.000 2.153 67 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.252 67 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.252 67 G C 0.277 175.117 174.900 -0.100 0.000 0.994 67 G CA 0.601 45.661 45.100 -0.068 0.000 0.698 67 G HN 1.437 nan 8.290 nan 0.000 0.521 68 I N -3.588 116.879 120.570 -0.172 0.000 2.793 68 I HA 0.860 5.029 4.170 -0.002 0.000 0.313 68 I C -0.096 175.933 176.117 -0.146 0.000 0.998 68 I CA -1.407 59.752 61.300 -0.235 0.000 1.140 68 I CB 1.291 38.945 38.000 -0.576 0.000 1.327 68 I HN -0.176 nan 8.210 nan 0.000 0.491 69 E N 2.767 122.908 120.200 -0.097 0.000 2.259 69 E HA 0.096 4.444 4.350 -0.002 0.000 0.281 69 E C 0.512 177.087 176.600 -0.041 0.000 1.027 69 E CA -0.319 56.056 56.400 -0.043 0.000 0.838 69 E CB 1.703 31.402 29.700 -0.002 0.000 1.066 69 E HN 0.686 nan 8.360 nan 0.000 0.401 70 K N 2.168 122.553 120.400 -0.026 0.000 2.152 70 K HA -0.206 4.113 4.320 -0.002 0.000 0.206 70 K C 0.734 177.345 176.600 0.018 0.000 1.048 70 K CA 1.720 58.001 56.287 -0.010 0.000 0.933 70 K CB 0.014 32.518 32.500 0.007 0.000 0.721 70 K HN 0.286 nan 8.250 nan 0.000 0.447 71 D N 1.392 121.808 120.400 0.026 0.000 2.350 71 D HA -0.175 4.464 4.640 -0.002 0.000 0.216 71 D C 1.350 177.687 176.300 0.062 0.000 0.968 71 D CA 0.984 55.007 54.000 0.039 0.000 0.894 71 D CB -0.154 40.666 40.800 0.033 0.000 0.909 71 D HN 0.503 nan 8.370 nan 0.000 0.520 72 Q N -0.152 119.699 119.800 0.085 0.000 2.451 72 Q HA 0.188 4.527 4.340 -0.002 0.000 0.206 72 Q C 0.514 176.654 176.000 0.233 0.000 0.947 72 Q CA -0.104 55.805 55.803 0.177 0.000 0.937 72 Q CB 0.459 29.366 28.738 0.283 0.000 1.025 72 Q HN 0.385 nan 8.270 nan 0.000 0.511 73 I N 0.893 121.549 120.570 0.143 0.000 2.598 73 I HA -0.036 4.132 4.170 -0.002 0.000 0.284 73 I C 1.178 177.351 176.117 0.093 0.000 1.140 73 I CA 0.246 61.626 61.300 0.133 0.000 1.420 73 I CB 0.875 38.916 38.000 0.067 0.000 1.387 73 I HN 0.106 nan 8.210 nan 0.000 0.553 74 G N 6.774 115.625 108.800 0.086 0.000 3.277 74 G HA2 0.416 4.374 3.960 -0.002 0.000 0.243 74 G HA3 0.416 4.374 3.960 -0.002 0.000 0.243 74 G C -0.303 174.596 174.900 -0.003 0.000 1.107 74 G CA 0.119 45.239 45.100 0.034 0.000 0.771 74 G HN 0.421 nan 8.290 nan 0.000 0.544 75 L N -0.049 121.172 121.223 -0.002 0.000 2.703 75 L HA 0.586 4.925 4.340 -0.002 0.000 0.257 75 L C -2.051 174.791 176.870 -0.045 0.000 0.923 75 L CA -0.641 54.170 54.840 -0.048 0.000 0.936 75 L CB 1.712 43.709 42.059 -0.104 0.000 1.482 75 L HN -0.029 nan 8.230 nan 0.000 0.432 76 I N 5.113 125.638 120.570 -0.075 0.000 2.478 76 I HA 0.615 4.784 4.170 -0.002 0.000 0.287 76 I C -1.123 174.846 176.117 -0.247 0.000 1.042 76 I CA -0.892 60.349 61.300 -0.098 0.000 1.067 76 I CB 2.121 40.094 38.000 -0.045 0.000 1.233 76 I HN 0.309 nan 8.210 nan 0.000 0.431 77 V N 6.950 126.692 119.914 -0.287 0.000 2.483 77 V HA 0.429 4.548 4.120 -0.002 0.000 0.297 77 V C -0.246 175.695 176.094 -0.255 0.000 1.027 77 V CA -0.707 61.292 62.300 -0.503 0.000 0.855 77 V CB 2.127 33.639 31.823 -0.519 0.000 0.995 77 V HN 0.384 nan 8.190 nan 0.000 0.424 78 V N 3.770 123.553 119.914 -0.218 0.000 2.417 78 V HA 0.743 4.861 4.120 -0.002 0.000 0.291 78 V C 0.496 176.574 176.094 -0.027 0.000 1.024 78 V CA -0.576 61.687 62.300 -0.061 0.000 0.861 78 V CB 1.756 33.571 31.823 -0.014 0.000 0.985 78 V HN 0.975 nan 8.190 nan 0.000 0.436 79 A N 3.646 126.494 122.820 0.047 0.000 2.269 79 A HA 0.779 5.098 4.320 -0.002 0.000 0.302 79 A C 0.073 177.710 177.584 0.089 0.000 1.266 79 A CA -0.179 51.902 52.037 0.074 0.000 0.894 79 A CB 0.864 19.945 19.000 0.136 0.000 1.147 79 A HN 0.869 nan 8.150 nan 0.000 0.537 80 T N 0.326 114.919 114.554 0.065 0.000 2.886 80 T HA 0.537 4.886 4.350 -0.002 0.000 0.330 80 T C 0.010 174.739 174.700 0.048 0.000 1.488 80 T CA 0.314 62.453 62.100 0.065 0.000 1.054 80 T CB 1.241 70.147 68.868 0.063 0.000 1.348 80 T HN 1.106 nan 8.240 nan 0.000 0.489 81 T N -0.408 114.171 114.554 0.042 0.000 3.337 81 T HA 0.342 4.690 4.350 -0.002 0.000 0.299 81 T C 0.582 175.293 174.700 0.019 0.000 0.998 81 T CA 0.267 62.383 62.100 0.026 0.000 0.948 81 T CB -0.324 68.554 68.868 0.016 0.000 1.170 81 T HN 0.736 nan 8.240 nan 0.000 0.508 82 S N -0.247 115.470 115.700 0.028 0.000 3.093 82 S HA 0.686 5.155 4.470 -0.002 0.000 0.251 82 S C 0.620 175.235 174.600 0.026 0.000 0.905 82 S CA -0.296 57.915 58.200 0.019 0.000 1.124 82 S CB -0.106 63.106 63.200 0.020 0.000 1.124 82 S HN 0.707 nan 8.310 nan 0.000 0.574 83 A N 1.975 124.816 122.820 0.035 0.000 2.386 83 A HA 0.530 4.849 4.320 -0.002 0.000 0.246 83 A C 1.688 179.288 177.584 0.026 0.000 1.089 83 A CA 0.360 52.426 52.037 0.049 0.000 0.790 83 A CB -0.076 18.965 19.000 0.070 0.000 1.042 83 A HN 0.715 nan 8.150 nan 0.000 0.497 84 T N -1.287 113.298 114.554 0.053 0.000 2.904 84 T HA 0.037 4.386 4.350 -0.002 0.000 0.267 84 T C 0.469 175.030 174.700 -0.233 0.000 1.059 84 T CA 1.613 63.686 62.100 -0.045 0.000 1.137 84 T CB -0.408 68.487 68.868 0.045 0.000 0.879 84 T HN 0.701 nan 8.240 nan 0.000 0.467 85 H N -0.833 118.219 119.070 -0.029 0.000 2.600 85 H HA 0.773 5.327 4.556 -0.002 0.000 0.357 85 H C 0.996 176.295 175.328 -0.049 0.000 1.106 85 H CA -0.280 55.730 56.048 -0.063 0.000 1.193 85 H CB 1.735 31.462 29.762 -0.057 0.000 1.594 85 H HN 0.103 nan 8.280 nan 0.000 0.526 86 A N 3.130 125.940 122.820 -0.017 0.000 1.858 86 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 86 A C 0.175 177.850 177.584 0.152 0.000 1.190 86 A CA 1.513 53.554 52.037 0.007 0.000 0.617 86 A CB -0.482 18.449 19.000 -0.114 0.000 0.827 86 A HN 0.583 nan 8.150 nan 0.000 0.443 87 F N -2.606 117.410 119.950 0.109 0.000 2.608 87 F HA 0.681 5.206 4.527 -0.002 0.000 0.309 87 F C -2.990 172.847 175.800 0.061 0.000 1.103 87 F CA -3.045 55.000 58.000 0.074 0.000 0.954 87 F CB 0.760 39.786 39.000 0.044 0.000 1.267 87 F HN -0.117 nan 8.300 nan 0.000 0.444 88 P HA 0.143 nan 4.420 nan 0.000 0.269 88 P C -0.287 177.094 177.300 0.135 0.000 1.209 88 P CA -0.179 63.013 63.100 0.153 0.000 0.776 88 P CB 1.447 33.158 31.700 0.019 0.000 0.876 89 S N 0.949 116.734 115.700 0.142 0.000 2.600 89 S HA 0.294 4.762 4.470 -0.002 0.000 0.265 89 S C 1.540 176.189 174.600 0.081 0.000 1.325 89 S CA -0.079 58.196 58.200 0.125 0.000 1.002 89 S CB 0.466 63.744 63.200 0.130 0.000 0.921 89 S HN 0.576 nan 8.310 nan 0.000 0.554 90 A N 1.559 124.425 122.820 0.076 0.000 1.972 90 A HA 0.131 4.450 4.320 -0.002 0.000 0.219 90 A C 2.382 179.991 177.584 0.041 0.000 1.169 90 A CA 1.766 53.837 52.037 0.058 0.000 0.635 90 A CB -1.660 17.375 19.000 0.059 0.000 0.810 90 A HN 1.340 nan 8.150 nan 0.000 0.446 91 A N -1.131 121.709 122.820 0.034 0.000 1.902 91 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 91 A C 2.282 179.881 177.584 0.025 0.000 1.181 91 A CA 1.671 53.716 52.037 0.013 0.000 0.623 91 A CB -1.192 17.793 19.000 -0.025 0.000 0.818 91 A HN 0.589 nan 8.150 nan 0.000 0.443 92 C N -0.963 118.359 119.300 0.036 0.000 2.440 92 C HA -0.075 4.384 4.460 -0.002 0.000 0.278 92 C C 2.885 177.878 174.990 0.005 0.000 1.295 92 C CA 1.097 60.131 59.018 0.026 0.000 1.738 92 C CB -1.289 26.472 27.740 0.035 0.000 1.987 92 C HN 0.670 nan 8.230 nan 0.000 0.492 93 Q N 0.210 120.009 119.800 -0.001 0.000 2.119 93 Q HA -0.055 4.284 4.340 -0.002 0.000 0.201 93 Q C 2.056 178.040 176.000 -0.026 0.000 0.972 93 Q CA 1.260 57.045 55.803 -0.029 0.000 0.847 93 Q CB -0.112 28.607 28.738 -0.031 0.000 0.903 93 Q HN 0.682 nan 8.270 nan 0.000 0.433 94 I N 0.540 121.121 120.570 0.019 0.000 2.353 94 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 94 I C 2.642 178.805 176.117 0.076 0.000 1.119 94 I CA 0.981 62.325 61.300 0.073 0.000 1.417 94 I CB -0.231 37.833 38.000 0.106 0.000 1.078 94 I HN 0.303 nan 8.210 nan 0.000 0.421 95 Q N 0.393 120.219 119.800 0.043 0.000 2.096 95 Q HA -0.250 4.088 4.340 -0.002 0.000 0.204 95 Q C 2.307 178.318 176.000 0.018 0.000 0.982 95 Q CA 2.194 58.019 55.803 0.038 0.000 0.850 95 Q CB -0.048 28.704 28.738 0.024 0.000 0.901 95 Q HN 0.356 nan 8.270 nan 0.000 0.422 96 S N -0.446 115.245 115.700 -0.015 0.000 2.368 96 S HA -0.091 4.378 4.470 -0.002 0.000 0.224 96 S C 1.912 176.462 174.600 -0.085 0.000 1.029 96 S CA 1.205 59.379 58.200 -0.044 0.000 0.988 96 S CB -0.114 63.050 63.200 -0.060 0.000 0.838 96 S HN 0.438 nan 8.310 nan 0.000 0.462 97 M N 0.624 120.135 119.600 -0.148 0.000 2.213 97 M HA -0.014 4.465 4.480 -0.002 0.000 0.263 97 M C 1.800 178.003 176.300 -0.162 0.000 1.062 97 M CA 1.179 56.251 55.300 -0.379 0.000 1.105 97 M CB -0.397 31.728 32.600 -0.792 0.000 1.385 97 M HN 0.295 nan 8.290 nan 0.000 0.417 98 L N -0.374 120.924 121.223 0.124 0.000 2.465 98 L HA 0.036 4.375 4.340 -0.002 0.000 0.224 98 L C 1.293 178.230 176.870 0.112 0.000 1.145 98 L CA 0.447 55.437 54.840 0.250 0.000 0.834 98 L CB -0.680 41.493 42.059 0.190 0.000 0.944 98 L HN 0.623 nan 8.230 nan 0.000 0.451 99 G N 1.451 110.276 108.800 0.042 0.000 2.198 99 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 99 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 99 G C 0.160 175.075 174.900 0.025 0.000 1.042 99 G CA 0.530 45.643 45.100 0.021 0.000 0.791 99 G HN 0.472 nan 8.290 nan 0.000 0.502 100 I N -2.936 117.652 120.570 0.029 0.000 2.846 100 I HA 0.975 5.143 4.170 -0.002 0.000 0.307 100 I C -0.247 175.881 176.117 0.018 0.000 1.053 100 I CA -1.515 59.801 61.300 0.026 0.000 1.050 100 I CB 2.333 40.354 38.000 0.034 0.000 1.239 100 I HN 0.205 nan 8.210 nan 0.000 0.439 101 K N 2.047 122.456 120.400 0.015 0.000 2.532 101 K HA 0.787 5.106 4.320 -0.002 0.000 0.265 101 K C 0.112 176.719 176.600 0.011 0.000 0.948 101 K CA -0.450 55.843 56.287 0.011 0.000 0.842 101 K CB 2.096 34.599 32.500 0.005 0.000 1.392 101 K HN 1.011 nan 8.250 nan 0.000 0.436 102 G N 0.298 109.102 108.800 0.008 0.000 2.490 102 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.214 102 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.214 102 G C 0.461 175.365 174.900 0.006 0.000 1.151 102 G CA -0.177 44.927 45.100 0.006 0.000 0.684 102 G HN 1.326 nan 8.290 nan 0.000 0.518 103 C N 3.159 122.465 119.300 0.010 0.000 2.703 103 C HA 0.627 5.086 4.460 -0.002 0.000 0.411 103 C C -0.896 174.099 174.990 0.008 0.000 1.290 103 C CA -1.210 57.812 59.018 0.007 0.000 2.054 103 C CB 0.756 28.503 27.740 0.012 0.000 2.732 103 C HN 0.616 nan 8.230 nan 0.000 0.650 104 P HA 0.413 nan 4.420 nan 0.000 0.271 104 P C -0.634 176.709 177.300 0.073 0.000 1.218 104 P CA 0.481 63.600 63.100 0.031 0.000 0.780 104 P CB 0.951 32.650 31.700 -0.002 0.000 0.901 105 A N 3.182 126.081 122.820 0.132 0.000 2.402 105 A HA 0.748 5.067 4.320 -0.002 0.000 0.291 105 A C -1.035 176.687 177.584 0.230 0.000 1.051 105 A CA -0.489 51.613 52.037 0.109 0.000 0.716 105 A CB 0.700 19.728 19.000 0.047 0.000 1.223 105 A HN 0.512 nan 8.150 nan 0.000 0.425 106 F N -0.225 119.720 119.950 -0.008 0.000 2.686 106 F HA 0.821 5.347 4.527 -0.002 0.000 0.311 106 F C -1.288 174.529 175.800 0.028 0.000 1.128 106 F CA -1.316 56.691 58.000 0.012 0.000 0.946 106 F CB 0.831 39.834 39.000 0.005 0.000 1.336 106 F HN 0.317 nan 8.300 nan 0.000 0.457 107 D N 0.983 121.472 120.400 0.148 0.000 2.217 107 D HA 0.631 5.270 4.640 -0.002 0.000 0.248 107 D C -0.976 175.414 176.300 0.150 0.000 1.008 107 D CA -0.382 53.650 54.000 0.052 0.000 0.914 107 D CB 2.529 43.379 40.800 0.083 0.000 1.182 107 D HN 0.475 nan 8.370 nan 0.000 0.451 108 V N 0.628 120.586 119.914 0.073 0.000 2.540 108 V HA 0.634 4.753 4.120 -0.002 0.000 0.302 108 V C -0.491 175.636 176.094 0.055 0.000 1.035 108 V CA -0.821 61.546 62.300 0.112 0.000 0.873 108 V CB 1.760 33.643 31.823 0.100 0.000 0.992 108 V HN 0.710 nan 8.190 nan 0.000 0.428 109 A N 4.069 126.909 122.820 0.034 0.000 2.322 109 A HA 0.811 5.130 4.320 -0.002 0.000 0.327 109 A C 0.354 177.871 177.584 -0.112 0.000 1.394 109 A CA 0.192 52.221 52.037 -0.014 0.000 0.921 109 A CB 0.771 19.776 19.000 0.007 0.000 1.153 109 A HN 1.456 nan 8.150 nan 0.000 0.523 110 A N 2.327 125.051 122.820 -0.160 0.000 2.579 110 A HA 0.702 5.021 4.320 -0.002 0.000 0.254 110 A C 0.683 178.154 177.584 -0.189 0.000 0.873 110 A CA 0.748 52.581 52.037 -0.339 0.000 1.106 110 A CB -1.020 17.500 19.000 -0.800 0.000 1.222 110 A HN 2.761 nan 8.150 nan 0.000 0.470 114 G N 0.160 109.001 108.800 0.069 0.000 2.505 114 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.220 114 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.220 114 G C 1.306 176.332 174.900 0.211 0.000 1.145 114 G CA 1.798 46.955 45.100 0.096 0.000 0.761 114 G HN 0.689 nan 8.290 nan 0.000 0.571 115 F N 2.480 122.505 119.950 0.124 0.000 2.186 115 F HA -0.097 4.430 4.527 -0.002 0.000 0.299 115 F C 3.053 178.942 175.800 0.148 0.000 1.090 115 F CA 2.185 60.260 58.000 0.125 0.000 1.307 115 F CB -0.409 38.663 39.000 0.120 0.000 1.019 115 F HN 0.242 nan 8.300 nan 0.000 0.489 116 T N -2.495 112.205 114.554 0.243 0.000 2.867 116 T HA -0.231 4.117 4.350 -0.002 0.000 0.268 116 T C 1.836 176.564 174.700 0.045 0.000 1.057 116 T CA 1.442 63.623 62.100 0.135 0.000 1.136 116 T CB -1.088 67.917 68.868 0.228 0.000 0.874 116 T HN 0.316 nan 8.240 nan 0.000 0.466 117 Y N 2.081 122.358 120.300 -0.039 0.000 2.163 117 Y HA 0.236 4.784 4.550 -0.002 0.000 0.288 117 Y C 3.098 178.947 175.900 -0.085 0.000 1.136 117 Y CA 0.599 58.669 58.100 -0.050 0.000 1.147 117 Y CB -1.030 37.420 38.460 -0.017 0.000 0.987 117 Y HN 0.327 nan 8.280 nan 0.000 0.509 118 A N -0.499 122.336 122.820 0.025 0.000 1.902 118 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 118 A C 2.207 179.672 177.584 -0.199 0.000 1.181 118 A CA 1.618 53.596 52.037 -0.099 0.000 0.623 118 A CB -1.112 17.792 19.000 -0.161 0.000 0.818 118 A HN 0.420 nan 8.150 nan 0.000 0.443 119 L N -0.208 120.794 121.223 -0.368 0.000 2.017 119 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 119 L C 2.712 179.488 176.870 -0.156 0.000 1.073 119 L CA 2.482 57.117 54.840 -0.342 0.000 0.745 119 L CB -0.630 41.164 42.059 -0.442 0.000 0.894 119 L HN 0.381 nan 8.230 nan 0.000 0.432 120 S N -1.588 114.027 115.700 -0.141 0.000 2.368 120 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 120 S C 1.992 176.551 174.600 -0.069 0.000 1.030 120 S CA 1.481 59.605 58.200 -0.126 0.000 0.999 120 S CB -0.389 62.692 63.200 -0.198 0.000 0.844 120 S HN 0.284 nan 8.310 nan 0.000 0.459 121 V N 2.219 122.124 119.914 -0.015 0.000 2.255 121 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 121 V C 2.945 179.155 176.094 0.194 0.000 1.051 121 V CA 1.928 64.294 62.300 0.111 0.000 1.018 121 V CB -1.447 30.511 31.823 0.226 0.000 0.641 121 V HN 0.633 nan 8.190 nan 0.000 0.445 122 A N -0.104 122.787 122.820 0.118 0.000 1.908 122 A HA -0.321 3.998 4.320 -0.002 0.000 0.218 122 A C 2.050 179.703 177.584 0.114 0.000 1.181 122 A CA 2.208 54.328 52.037 0.138 0.000 0.627 122 A CB -0.811 18.201 19.000 0.019 0.000 0.818 122 A HN 0.598 nan 8.150 nan 0.000 0.445 123 D N -0.795 119.621 120.400 0.028 0.000 2.133 123 D HA -0.189 4.449 4.640 -0.002 0.000 0.195 123 D C 2.084 178.371 176.300 -0.020 0.000 0.997 123 D CA 1.625 55.623 54.000 -0.003 0.000 0.840 123 D CB -0.080 40.695 40.800 -0.042 0.000 0.947 123 D HN 0.383 nan 8.370 nan 0.000 0.452 124 Q N -0.650 119.122 119.800 -0.045 0.000 2.020 124 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 124 Q C 2.367 178.273 176.000 -0.155 0.000 0.982 124 Q CA 1.256 56.973 55.803 -0.144 0.000 0.838 124 Q CB -0.935 27.657 28.738 -0.243 0.000 0.899 124 Q HN 0.546 nan 8.270 nan 0.000 0.423 125 Y N 0.257 120.543 120.300 -0.024 0.000 2.224 125 Y HA -0.162 4.386 4.550 -0.002 0.000 0.289 125 Y C 2.520 178.402 175.900 -0.030 0.000 1.146 125 Y CA 0.905 58.995 58.100 -0.016 0.000 1.182 125 Y CB -0.380 38.089 38.460 0.016 0.000 0.983 125 Y HN -0.123 nan 8.280 nan 0.000 0.524 126 V N -0.138 119.848 119.914 0.120 0.000 2.379 126 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 126 V C 2.099 178.186 176.094 -0.012 0.000 1.044 126 V CA 1.771 64.099 62.300 0.047 0.000 1.036 126 V CB -0.465 31.385 31.823 0.044 0.000 0.664 126 V HN 0.295 nan 8.190 nan 0.000 0.453 127 K N 0.822 121.195 120.400 -0.044 0.000 2.209 127 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 127 K C 2.158 178.684 176.600 -0.123 0.000 1.048 127 K CA 1.596 57.817 56.287 -0.110 0.000 0.940 127 K CB -0.233 32.181 32.500 -0.144 0.000 0.729 127 K HN 0.630 nan 8.250 nan 0.000 0.451 128 S N -0.947 114.695 115.700 -0.096 0.000 2.603 128 S HA 0.080 4.548 4.470 -0.002 0.000 0.220 128 S C 1.373 175.935 174.600 -0.064 0.000 0.967 128 S CA 0.451 58.594 58.200 -0.094 0.000 0.920 128 S CB 0.284 63.420 63.200 -0.107 0.000 0.773 128 S HN 0.425 nan 8.310 nan 0.000 0.529 129 G N 0.491 109.262 108.800 -0.048 0.000 2.179 129 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 129 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 129 G C 0.937 175.827 174.900 -0.016 0.000 0.977 129 G CA 0.145 45.221 45.100 -0.039 0.000 0.641 129 G HN 1.158 nan 8.290 nan 0.000 0.533 130 A N -1.067 121.763 122.820 0.016 0.000 1.930 130 A HA 0.575 4.893 4.320 -0.002 0.000 0.215 130 A C 1.130 178.745 177.584 0.051 0.000 1.176 130 A CA 1.857 53.927 52.037 0.055 0.000 0.632 130 A CB 0.304 19.385 19.000 0.135 0.000 0.819 130 A HN 1.139 nan 8.150 nan 0.000 0.445 131 V N -0.167 119.778 119.914 0.051 0.000 2.531 131 V HA 0.232 4.350 4.120 -0.002 0.000 0.301 131 V C 0.875 176.942 176.094 -0.044 0.000 1.034 131 V CA -0.539 61.771 62.300 0.017 0.000 0.865 131 V CB 1.695 33.551 31.823 0.055 0.000 0.995 131 V HN 0.542 nan 8.190 nan 0.000 0.424 132 K N 3.790 124.111 120.400 -0.131 0.000 2.021 132 K HA 0.085 4.404 4.320 -0.002 0.000 0.205 132 K C -0.372 176.004 176.600 -0.373 0.000 1.047 132 K CA 1.194 57.282 56.287 -0.330 0.000 0.943 132 K CB 0.154 32.329 32.500 -0.542 0.000 0.725 132 K HN 0.653 nan 8.250 nan 0.000 0.439 133 Y N -0.135 120.175 120.300 0.018 0.000 2.338 133 Y HA 0.529 5.078 4.550 -0.002 0.000 0.333 133 Y C -0.643 175.262 175.900 0.009 0.000 0.968 133 Y CA -1.489 56.620 58.100 0.016 0.000 1.123 133 Y CB 2.180 40.648 38.460 0.013 0.000 1.165 133 Y HN 0.018 nan 8.280 nan 0.000 0.452 134 A N 3.620 126.544 122.820 0.174 0.000 2.342 134 A HA 0.711 5.029 4.320 -0.002 0.000 0.323 134 A C -1.746 175.879 177.584 0.068 0.000 1.125 134 A CA -0.683 51.405 52.037 0.085 0.000 0.785 134 A CB 1.229 20.262 19.000 0.055 0.000 1.221 134 A HN 0.693 nan 8.150 nan 0.000 0.463 135 L N 3.553 124.795 121.223 0.033 0.000 2.265 135 L HA 0.652 4.991 4.340 -0.002 0.000 0.289 135 L C -1.019 175.857 176.870 0.009 0.000 1.033 135 L CA -0.117 54.739 54.840 0.028 0.000 0.814 135 L CB 1.279 43.349 42.059 0.018 0.000 1.203 135 L HN 0.374 nan 8.230 nan 0.000 0.423 136 V N 6.051 125.992 119.914 0.046 0.000 2.417 136 V HA 0.600 4.719 4.120 -0.002 0.000 0.291 136 V C -0.280 175.932 176.094 0.196 0.000 1.024 136 V CA -0.606 61.718 62.300 0.039 0.000 0.861 136 V CB 1.709 33.496 31.823 -0.061 0.000 0.985 136 V HN 0.554 nan 8.190 nan 0.000 0.436 137 V N 3.157 123.169 119.914 0.164 0.000 2.680 137 V HA 0.830 4.949 4.120 -0.002 0.000 0.309 137 V C 0.474 176.735 176.094 0.278 0.000 1.052 137 V CA -0.415 62.011 62.300 0.210 0.000 0.908 137 V CB 2.181 34.063 31.823 0.098 0.000 1.001 137 V HN 0.959 nan 8.190 nan 0.000 0.431 138 G N 1.522 110.488 108.800 0.277 0.000 2.605 138 G HA2 0.584 4.543 3.960 -0.002 0.000 0.304 138 G HA3 0.584 4.543 3.960 -0.002 0.000 0.304 138 G C -0.782 174.189 174.900 0.118 0.000 1.333 138 G CA -0.348 44.902 45.100 0.249 0.000 0.973 138 G HN 0.713 nan 8.290 nan 0.000 0.507 139 S N 1.926 117.693 115.700 0.112 0.000 2.575 139 S HA 0.707 5.175 4.470 -0.002 0.000 0.278 139 S C -1.882 172.771 174.600 0.089 0.000 1.139 139 S CA -0.770 57.483 58.200 0.089 0.000 0.954 139 S CB 1.979 65.226 63.200 0.080 0.000 1.054 139 S HN 0.512 nan 8.310 nan 0.000 0.483 140 D N 1.757 122.211 120.400 0.090 0.000 2.717 140 D HA 0.302 4.941 4.640 -0.002 0.000 0.223 140 D C -0.624 175.730 176.300 0.090 0.000 1.240 140 D CA -0.319 53.734 54.000 0.088 0.000 0.801 140 D CB 2.178 43.041 40.800 0.105 0.000 1.556 140 D HN 0.557 nan 8.370 nan 0.000 0.462 141 V N 0.468 120.427 119.914 0.074 0.000 2.699 141 V HA 0.281 4.399 4.120 -0.002 0.000 0.311 141 V C 1.504 177.633 176.094 0.058 0.000 1.160 141 V CA -0.435 61.910 62.300 0.075 0.000 1.313 141 V CB -0.171 31.691 31.823 0.064 0.000 1.553 141 V HN 0.501 nan 8.190 nan 0.000 0.630 142 L N 0.867 122.128 121.223 0.063 0.000 2.265 142 L HA -0.081 4.258 4.340 -0.002 0.000 0.215 142 L C 2.848 179.712 176.870 -0.011 0.000 1.117 142 L CA 1.749 56.571 54.840 -0.031 0.000 0.782 142 L CB -0.599 41.392 42.059 -0.113 0.000 0.914 142 L HN 0.636 nan 8.230 nan 0.000 0.441 143 A N 0.468 123.356 122.820 0.115 0.000 1.940 143 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 143 A C 2.441 180.066 177.584 0.069 0.000 1.176 143 A CA 1.737 53.854 52.037 0.134 0.000 0.631 143 A CB -0.566 18.520 19.000 0.143 0.000 0.814 143 A HN 0.376 nan 8.150 nan 0.000 0.446 144 R N -0.120 120.414 120.500 0.057 0.000 2.193 144 R HA -0.111 4.227 4.340 -0.002 0.000 0.229 144 R C 1.884 178.217 176.300 0.054 0.000 1.110 144 R CA 1.867 57.998 56.100 0.051 0.000 0.988 144 R CB -0.370 29.958 30.300 0.047 0.000 0.871 144 R HN 0.636 nan 8.270 nan 0.000 0.458 145 T N -2.845 111.726 114.554 0.028 0.000 3.081 145 T HA 0.154 4.502 4.350 -0.002 0.000 0.250 145 T C 0.764 175.510 174.700 0.077 0.000 1.100 145 T CA -0.318 61.811 62.100 0.048 0.000 1.038 145 T CB -0.339 68.512 68.868 -0.029 0.000 0.962 145 T HN 0.091 nan 8.240 nan 0.000 0.516 146 C N 2.898 122.197 119.300 -0.001 0.000 2.539 146 C HA 0.462 4.920 4.460 -0.002 0.000 0.392 146 C C 0.662 175.477 174.990 -0.291 0.000 1.269 146 C CA -0.873 58.102 59.018 -0.072 0.000 2.250 146 C CB 0.404 28.146 27.740 0.003 0.000 2.584 146 C HN 0.541 nan 8.230 nan 0.000 0.589 147 D N 3.814 123.914 120.400 -0.501 0.000 2.338 147 D HA 0.106 4.745 4.640 -0.002 0.000 0.255 147 D C -0.924 175.199 176.300 -0.295 0.000 1.237 147 D CA -1.839 51.679 54.000 -0.803 0.000 0.883 147 D CB 0.904 41.404 40.800 -0.500 0.000 1.087 147 D HN 0.318 nan 8.370 nan 0.000 0.485 148 P HA -0.162 nan 4.420 nan 0.000 0.222 148 P C 0.856 178.125 177.300 -0.051 0.000 1.142 148 P CA 1.173 64.225 63.100 -0.079 0.000 0.788 148 P CB 0.004 31.677 31.700 -0.045 0.000 0.767 149 T N -5.141 109.373 114.554 -0.066 0.000 3.069 149 T HA 0.097 4.446 4.350 -0.002 0.000 0.252 149 T C 0.371 175.055 174.700 -0.027 0.000 1.053 149 T CA -0.229 61.850 62.100 -0.036 0.000 0.964 149 T CB -0.578 68.274 68.868 -0.026 0.000 1.005 149 T HN -0.113 nan 8.240 nan 0.000 0.532 150 D N 1.590 121.971 120.400 -0.032 0.000 2.441 150 D HA 0.258 4.897 4.640 -0.002 0.000 0.221 150 D C 1.381 177.701 176.300 0.032 0.000 1.156 150 D CA -0.555 53.446 54.000 0.001 0.000 0.896 150 D CB 0.805 41.606 40.800 0.003 0.000 1.028 150 D HN 0.115 nan 8.370 nan 0.000 0.509 151 R N 2.718 123.233 120.500 0.025 0.000 2.096 151 R HA -0.153 4.186 4.340 -0.002 0.000 0.240 151 R C 1.902 178.274 176.300 0.119 0.000 1.139 151 R CA 1.773 57.899 56.100 0.044 0.000 0.952 151 R CB -0.438 29.845 30.300 -0.028 0.000 0.854 151 R HN 0.562 nan 8.270 nan 0.000 0.436 152 G N -1.067 107.809 108.800 0.127 0.000 2.479 152 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.220 152 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.220 152 G C 1.337 176.349 174.900 0.186 0.000 1.115 152 G CA 1.470 46.674 45.100 0.173 0.000 0.757 152 G HN 0.598 nan 8.290 nan 0.000 0.560 153 T N -2.193 112.477 114.554 0.192 0.000 3.056 153 T HA 0.157 4.506 4.350 -0.002 0.000 0.243 153 T C 2.197 177.080 174.700 0.305 0.000 0.995 153 T CA 0.399 62.683 62.100 0.306 0.000 1.091 153 T CB -0.166 68.866 68.868 0.273 0.000 0.990 153 T HN -0.012 nan 8.240 nan 0.000 0.464 154 I N 3.170 123.847 120.570 0.178 0.000 2.454 154 I HA 0.056 4.224 4.170 -0.002 0.000 0.254 154 I C 2.002 178.196 176.117 0.128 0.000 1.156 154 I CA 0.628 62.013 61.300 0.142 0.000 1.433 154 I CB -0.394 37.646 38.000 0.068 0.000 1.082 154 I HN 0.569 nan 8.210 nan 0.000 0.432 155 I N -3.049 117.589 120.570 0.115 0.000 3.428 155 I HA -0.001 4.168 4.170 -0.002 0.000 0.286 155 I C 1.914 178.048 176.117 0.028 0.000 1.287 155 I CA 0.967 62.317 61.300 0.084 0.000 1.396 155 I CB -0.355 37.718 38.000 0.122 0.000 1.062 155 I HN 0.071 nan 8.210 nan 0.000 0.471 156 I N 0.113 120.677 120.570 -0.009 0.000 2.685 156 I HA 0.102 4.271 4.170 -0.002 0.000 0.251 156 I C 0.438 176.370 176.117 -0.309 0.000 1.102 156 I CA 0.294 61.455 61.300 -0.231 0.000 1.442 156 I CB -0.000 37.714 38.000 -0.477 0.000 1.194 156 I HN -0.041 nan 8.210 nan 0.000 0.448 157 F N 1.404 121.398 119.950 0.073 0.000 2.443 157 F HA 0.470 4.996 4.527 -0.002 0.000 0.353 157 F C 0.897 176.739 175.800 0.070 0.000 1.101 157 F CA -0.314 57.733 58.000 0.078 0.000 1.226 157 F CB 0.587 39.636 39.000 0.082 0.000 1.140 157 F HN -0.122 nan 8.300 nan 0.000 0.557 158 G N 1.437 110.382 108.800 0.241 0.000 2.714 158 G HA2 0.544 4.503 3.960 -0.002 0.000 0.292 158 G HA3 0.544 4.503 3.960 -0.002 0.000 0.292 158 G C -1.723 173.282 174.900 0.174 0.000 1.308 158 G CA -0.805 44.400 45.100 0.174 0.000 0.964 158 G HN 0.435 nan 8.290 nan 0.000 0.484 159 D N -0.909 119.569 120.400 0.131 0.000 2.299 159 D HA 0.736 5.375 4.640 -0.002 0.000 0.243 159 D C 0.369 176.695 176.300 0.044 0.000 0.982 159 D CA 0.210 54.274 54.000 0.105 0.000 0.924 159 D CB 2.025 42.890 40.800 0.107 0.000 1.238 159 D HN 0.877 nan 8.370 nan 0.000 0.484 160 G N -1.101 107.725 108.800 0.043 0.000 2.313 160 G HA2 0.594 4.553 3.960 -0.002 0.000 0.296 160 G HA3 0.594 4.553 3.960 -0.002 0.000 0.296 160 G C -2.055 172.870 174.900 0.042 0.000 1.356 160 G CA -0.249 44.843 45.100 -0.013 0.000 0.833 160 G HN 0.618 nan 8.290 nan 0.000 0.552 161 A N -1.145 121.697 122.820 0.038 0.000 2.488 161 A HA 0.976 5.295 4.320 -0.002 0.000 0.298 161 A C -0.070 177.512 177.584 -0.002 0.000 1.044 161 A CA 0.215 52.280 52.037 0.048 0.000 0.693 161 A CB 1.795 20.848 19.000 0.090 0.000 1.272 161 A HN 2.248 nan 8.150 nan 0.000 0.402 162 G N -0.205 108.573 108.800 -0.037 0.000 2.524 162 G HA2 0.881 4.840 3.960 -0.002 0.000 0.310 162 G HA3 0.881 4.840 3.960 -0.002 0.000 0.310 162 G C -0.592 174.273 174.900 -0.058 0.000 1.279 162 G CA 0.030 45.070 45.100 -0.100 0.000 0.974 162 G HN 1.868 nan 8.290 nan 0.000 0.484 163 A N -0.352 122.449 122.820 -0.030 0.000 2.556 163 A HA 1.035 5.354 4.320 -0.002 0.000 0.294 163 A C -0.576 177.066 177.584 0.097 0.000 1.091 163 A CA -0.168 51.911 52.037 0.070 0.000 0.704 163 A CB 1.796 20.820 19.000 0.039 0.000 1.300 163 A HN 2.335 nan 8.150 nan 0.000 0.406 164 A N -0.228 122.701 122.820 0.182 0.000 2.574 164 A HA 0.743 5.061 4.320 -0.002 0.000 0.297 164 A C -0.958 176.704 177.584 0.130 0.000 1.062 164 A CA 0.072 52.217 52.037 0.180 0.000 0.686 164 A CB 1.249 20.442 19.000 0.322 0.000 1.285 164 A HN 2.351 nan 8.150 nan 0.000 0.403 165 V N 1.489 121.458 119.914 0.092 0.000 2.495 165 V HA 0.842 4.960 4.120 -0.002 0.000 0.298 165 V C -1.431 174.720 176.094 0.094 0.000 1.031 165 V CA -0.721 61.621 62.300 0.070 0.000 0.871 165 V CB 1.060 32.888 31.823 0.009 0.000 0.988 165 V HN 0.738 nan 8.190 nan 0.000 0.432 166 L N 5.904 127.193 121.223 0.110 0.000 2.309 166 L HA 0.927 5.266 4.340 -0.002 0.000 0.282 166 L C 0.458 177.442 176.870 0.190 0.000 1.036 166 L CA 0.057 54.967 54.840 0.117 0.000 0.806 166 L CB 1.404 43.511 42.059 0.080 0.000 1.220 166 L HN 1.050 nan 8.230 nan 0.000 0.429 167 A N 2.168 125.095 122.820 0.178 0.000 2.386 167 A HA 0.879 5.198 4.320 -0.002 0.000 0.311 167 A C -0.431 177.201 177.584 0.079 0.000 1.068 167 A CA -0.565 51.602 52.037 0.216 0.000 0.743 167 A CB 1.290 20.490 19.000 0.332 0.000 1.258 167 A HN 0.797 nan 8.150 nan 0.000 0.429 168 A N 1.762 124.576 122.820 -0.010 0.000 2.492 168 A HA 0.574 4.892 4.320 -0.002 0.000 0.254 168 A C 0.493 178.088 177.584 0.018 0.000 1.091 168 A CA 0.455 52.483 52.037 -0.016 0.000 0.768 168 A CB -0.365 18.590 19.000 -0.077 0.000 1.028 168 A HN 1.037 nan 8.150 nan 0.000 0.498 169 S N 0.793 116.529 115.700 0.060 0.000 2.697 169 S HA 0.441 4.910 4.470 -0.002 0.000 0.289 169 S C 0.353 175.025 174.600 0.119 0.000 1.149 169 S CA -0.701 57.543 58.200 0.074 0.000 0.850 169 S CB 1.405 64.644 63.200 0.065 0.000 1.151 169 S HN 0.708 nan 8.310 nan 0.000 0.491 170 E N 1.086 121.340 120.200 0.090 0.000 2.371 170 E HA 0.049 4.398 4.350 -0.002 0.000 0.194 170 E C 0.333 176.987 176.600 0.091 0.000 1.012 170 E CA 0.604 57.071 56.400 0.112 0.000 0.860 170 E CB 0.161 29.893 29.700 0.052 0.000 0.811 170 E HN 0.781 nan 8.360 nan 0.000 0.502 171 E N -0.039 120.128 120.200 -0.054 0.000 2.430 171 E HA 0.414 4.763 4.350 -0.002 0.000 0.279 171 E C -2.918 173.464 176.600 -0.362 0.000 1.003 171 E CA -2.255 53.899 56.400 -0.411 0.000 0.801 171 E CB 2.136 31.675 29.700 -0.267 0.000 1.313 171 E HN -0.276 nan 8.360 nan 0.000 0.459 172 P HA 0.276 nan 4.420 nan 0.000 0.279 172 P C 0.544 177.740 177.300 -0.175 0.000 1.239 172 P CA 1.082 64.042 63.100 -0.233 0.000 0.789 172 P CB 1.172 32.749 31.700 -0.205 0.000 0.933 173 G N 2.966 111.667 108.800 -0.166 0.000 2.593 173 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.237 173 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.237 173 G C -0.394 174.430 174.900 -0.127 0.000 1.312 173 G CA -0.414 44.589 45.100 -0.161 0.000 0.896 173 G HN 0.563 nan 8.290 nan 0.000 0.574 174 I N 2.047 122.583 120.570 -0.057 0.000 2.389 174 I HA 0.164 4.333 4.170 -0.002 0.000 0.295 174 I C 1.872 178.012 176.117 0.039 0.000 1.117 174 I CA -0.192 61.100 61.300 -0.013 0.000 1.317 174 I CB 0.231 38.230 38.000 -0.002 0.000 1.431 174 I HN 0.438 nan 8.210 nan 0.000 0.521 175 I N 3.951 124.541 120.570 0.034 0.000 2.202 175 I HA -0.169 4.000 4.170 -0.002 0.000 0.242 175 I C 1.063 177.219 176.117 0.066 0.000 1.091 175 I CA 1.114 62.451 61.300 0.062 0.000 1.368 175 I CB -0.168 37.865 38.000 0.054 0.000 1.058 175 I HN 0.761 nan 8.210 nan 0.000 0.410 176 S N -0.610 115.113 115.700 0.040 0.000 2.587 176 S HA 0.523 4.991 4.470 -0.002 0.000 0.269 176 S C -0.486 174.033 174.600 -0.134 0.000 1.154 176 S CA -0.638 57.531 58.200 -0.051 0.000 0.824 176 S CB 1.886 65.092 63.200 0.011 0.000 1.118 176 S HN 0.195 nan 8.310 nan 0.000 0.462 177 T N -0.760 113.564 114.554 -0.383 0.000 2.906 177 T HA 0.758 5.107 4.350 -0.002 0.000 0.295 177 T C -1.574 172.698 174.700 -0.712 0.000 1.061 177 T CA -0.706 61.194 62.100 -0.334 0.000 1.000 177 T CB 1.598 70.344 68.868 -0.203 0.000 1.103 177 T HN 0.809 nan 8.240 nan 0.000 0.486 178 H N 1.567 120.596 119.070 -0.067 0.000 2.877 178 H HA 0.513 5.068 4.556 -0.002 0.000 0.347 178 H C -1.098 174.100 175.328 -0.216 0.000 1.042 178 H CA -0.643 55.343 56.048 -0.105 0.000 1.276 178 H CB 1.785 31.573 29.762 0.043 0.000 1.681 178 H HN 0.533 nan 8.280 nan 0.000 0.521 179 L N 3.080 124.063 121.223 -0.398 0.000 2.381 179 L HA 0.539 4.878 4.340 -0.002 0.000 0.268 179 L C -0.526 175.812 176.870 -0.887 0.000 0.997 179 L CA -0.637 53.847 54.840 -0.594 0.000 0.818 179 L CB 2.288 43.808 42.059 -0.898 0.000 1.310 179 L HN 0.604 nan 8.230 nan 0.000 0.416 180 H N 0.599 119.330 119.070 -0.566 0.000 2.985 180 H HA 0.893 5.447 4.556 -0.002 0.000 0.360 180 H C -1.035 173.706 175.328 -0.978 0.000 1.221 180 H CA -0.604 54.926 56.048 -0.863 0.000 1.121 180 H CB 2.301 31.245 29.762 -1.362 0.000 1.854 180 H HN 0.784 nan 8.280 nan 0.000 0.551 181 A N 1.014 123.433 122.820 -0.669 0.000 2.605 181 A HA 0.490 4.809 4.320 -0.002 0.000 0.294 181 A C -1.863 175.745 177.584 0.040 0.000 1.062 181 A CA -0.546 51.317 52.037 -0.290 0.000 0.682 181 A CB 1.713 20.689 19.000 -0.041 0.000 1.278 181 A HN 0.658 nan 8.150 nan 0.000 0.410 182 D N 1.249 121.868 120.400 0.365 0.000 2.328 182 D HA 0.374 5.013 4.640 -0.002 0.000 0.243 182 D C 0.997 177.460 176.300 0.271 0.000 1.324 182 D CA 0.429 54.662 54.000 0.389 0.000 0.966 182 D CB 1.018 42.217 40.800 0.665 0.000 1.324 182 D HN 0.748 nan 8.370 nan 0.000 0.549 183 G N 1.288 110.155 108.800 0.112 0.000 2.625 183 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.214 183 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.214 183 G C 1.371 176.237 174.900 -0.057 0.000 1.132 183 G CA 0.958 46.076 45.100 0.031 0.000 0.782 183 G HN 0.471 nan 8.290 nan 0.000 0.538 184 S N -0.510 115.111 115.700 -0.130 0.000 2.507 184 S HA -0.012 4.457 4.470 -0.002 0.000 0.235 184 S C 1.445 175.805 174.600 -0.400 0.000 0.988 184 S CA 0.344 58.381 58.200 -0.271 0.000 0.944 184 S CB -0.404 62.582 63.200 -0.357 0.000 0.762 184 S HN 0.392 nan 8.310 nan 0.000 0.526 185 Y N 1.640 121.809 120.300 -0.217 0.000 2.571 185 Y HA 0.465 5.014 4.550 -0.002 0.000 0.275 185 Y C 2.197 177.779 175.900 -0.529 0.000 1.179 185 Y CA -0.754 57.055 58.100 -0.485 0.000 1.242 185 Y CB -0.573 37.229 38.460 -1.096 0.000 1.126 185 Y HN 0.328 nan 8.280 nan 0.000 0.524 186 G N 0.345 109.043 108.800 -0.170 0.000 2.475 186 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.220 186 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.220 186 G C 1.452 176.319 174.900 -0.055 0.000 1.125 186 G CA 1.038 46.078 45.100 -0.099 0.000 0.755 186 G HN 0.449 nan 8.290 nan 0.000 0.565 187 E N -0.164 120.011 120.200 -0.042 0.000 2.274 187 E HA 0.076 4.425 4.350 -0.002 0.000 0.194 187 E C 2.230 178.861 176.600 0.052 0.000 0.996 187 E CA 0.080 56.486 56.400 0.010 0.000 0.840 187 E CB -0.066 29.643 29.700 0.015 0.000 0.772 187 E HN 0.444 nan 8.360 nan 0.000 0.491 188 L N 0.383 121.637 121.223 0.052 0.000 2.554 188 L HA 0.096 4.435 4.340 -0.002 0.000 0.226 188 L C 0.242 177.262 176.870 0.249 0.000 1.137 188 L CA 0.044 54.982 54.840 0.164 0.000 0.863 188 L CB 0.239 42.445 42.059 0.245 0.000 0.985 188 L HN 0.083 nan 8.230 nan 0.000 0.451 189 L N 0.584 121.939 121.223 0.219 0.000 2.752 189 L HA 0.343 4.681 4.340 -0.002 0.000 0.257 189 L C -0.455 176.514 176.870 0.165 0.000 0.968 189 L CA -0.043 54.954 54.840 0.261 0.000 0.953 189 L CB 1.424 43.749 42.059 0.443 0.000 1.286 189 L HN 0.053 nan 8.230 nan 0.000 0.443 190 T N 1.891 116.513 114.554 0.114 0.000 2.906 190 T HA 0.820 5.169 4.350 -0.002 0.000 0.295 190 T C -1.358 173.367 174.700 0.041 0.000 1.075 190 T CA -0.718 61.422 62.100 0.068 0.000 1.005 190 T CB 1.894 70.794 68.868 0.053 0.000 1.136 190 T HN 0.663 nan 8.240 nan 0.000 0.498 191 L N 2.579 123.815 121.223 0.021 0.000 2.573 191 L HA 0.592 4.931 4.340 -0.002 0.000 0.260 191 L C -2.902 173.968 176.870 -0.001 0.000 0.997 191 L CA -1.365 53.475 54.840 -0.000 0.000 0.890 191 L CB 0.989 43.033 42.059 -0.025 0.000 1.179 191 L HN 0.558 nan 8.230 nan 0.000 0.439 192 P HA 0.344 nan 4.420 nan 0.000 0.272 192 P C -0.753 176.534 177.300 -0.022 0.000 1.223 192 P CA -0.096 62.998 63.100 -0.010 0.000 0.784 192 P CB 0.667 32.359 31.700 -0.013 0.000 0.923 193 N N -0.287 118.400 118.700 -0.022 0.000 2.447 193 N HA 0.469 5.208 4.740 -0.002 0.000 0.271 193 N C -0.269 175.218 175.510 -0.039 0.000 1.226 193 N CA -0.895 52.138 53.050 -0.030 0.000 0.980 193 N CB 0.418 38.891 38.487 -0.023 0.000 1.206 193 N HN 0.441 nan 8.380 nan 0.000 0.558 194 A N 0.548 123.338 122.820 -0.049 0.000 2.587 194 A HA -0.097 4.222 4.320 -0.002 0.000 0.235 194 A C -0.106 177.453 177.584 -0.042 0.000 1.044 194 A CA 0.482 52.487 52.037 -0.053 0.000 0.754 194 A CB -0.071 18.893 19.000 -0.060 0.000 0.968 194 A HN 0.591 nan 8.150 nan 0.000 0.509 195 D N 2.170 122.545 120.400 -0.041 0.000 2.422 195 D HA 0.134 4.773 4.640 -0.002 0.000 0.227 195 D C 1.177 177.460 176.300 -0.028 0.000 1.190 195 D CA -0.329 53.653 54.000 -0.031 0.000 0.905 195 D CB 0.337 41.119 40.800 -0.030 0.000 1.034 195 D HN 0.484 nan 8.370 nan 0.000 0.507 196 R N 2.453 122.938 120.500 -0.024 0.000 2.081 196 R HA -0.074 4.264 4.340 -0.002 0.000 0.235 196 R C 1.843 178.133 176.300 -0.016 0.000 1.131 196 R CA 0.707 56.794 56.100 -0.021 0.000 0.960 196 R CB -0.681 29.608 30.300 -0.017 0.000 0.856 196 R HN 0.332 nan 8.270 nan 0.000 0.436 197 V N 1.441 121.347 119.914 -0.013 0.000 2.216 197 V HA -0.188 3.931 4.120 -0.002 0.000 0.243 197 V C 1.491 177.578 176.094 -0.012 0.000 1.044 197 V CA 2.148 64.442 62.300 -0.010 0.000 0.995 197 V CB -1.079 30.739 31.823 -0.008 0.000 0.633 197 V HN 0.580 nan 8.190 nan 0.000 0.446 198 N N 0.403 119.095 118.700 -0.013 0.000 2.936 198 N HA 0.373 5.112 4.740 -0.002 0.000 0.243 198 N C -1.779 173.719 175.510 -0.020 0.000 1.149 198 N CA -1.262 51.780 53.050 -0.014 0.000 0.914 198 N CB 0.347 38.828 38.487 -0.011 0.000 1.179 198 N HN 0.326 nan 8.380 nan 0.000 0.502 199 P HA -0.164 nan 4.420 nan 0.000 0.221 199 P C 1.741 179.021 177.300 -0.033 0.000 1.141 199 P CA 2.140 65.223 63.100 -0.029 0.000 0.794 199 P CB 0.315 31.999 31.700 -0.026 0.000 0.764 200 E N -0.262 119.922 120.200 -0.026 0.000 2.072 200 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 200 E C 1.083 177.663 176.600 -0.033 0.000 0.985 200 E CA 0.574 56.959 56.400 -0.026 0.000 0.801 200 E CB -1.311 28.379 29.700 -0.017 0.000 0.750 200 E HN 0.338 nan 8.360 nan 0.000 0.452 201 N N 1.182 119.864 118.700 -0.029 0.000 2.181 201 N HA -0.047 4.691 4.740 -0.002 0.000 0.251 201 N C 0.060 175.538 175.510 -0.053 0.000 1.234 201 N CA 0.757 53.789 53.050 -0.030 0.000 0.835 201 N CB 0.597 39.070 38.487 -0.023 0.000 1.082 201 N HN 0.438 nan 8.380 nan 0.000 0.460 202 S N 1.222 116.891 115.700 -0.051 0.000 2.564 202 S HA 0.235 4.704 4.470 -0.002 0.000 0.278 202 S C 0.972 175.506 174.600 -0.110 0.000 1.333 202 S CA -0.691 57.451 58.200 -0.097 0.000 1.048 202 S CB 0.105 63.282 63.200 -0.038 0.000 0.900 202 S HN 0.485 nan 8.310 nan 0.000 0.505 203 I N 1.282 121.727 120.570 -0.208 0.000 3.654 203 I HA 0.444 4.613 4.170 -0.002 0.000 0.337 203 I C -0.137 175.911 176.117 -0.115 0.000 1.568 203 I CA -0.781 60.435 61.300 -0.139 0.000 1.115 203 I CB -0.349 37.575 38.000 -0.126 0.000 1.300 203 I HN 0.550 nan 8.210 nan 0.000 0.471 204 H N 1.596 120.661 119.070 -0.010 0.000 2.505 204 H HA 0.431 4.986 4.556 -0.002 0.000 0.351 204 H C -0.081 175.236 175.328 -0.018 0.000 1.151 204 H CA -0.742 55.298 56.048 -0.014 0.000 1.339 204 H CB 1.991 31.753 29.762 0.000 0.000 1.483 204 H HN 0.280 nan 8.280 nan 0.000 0.558 205 L N 2.425 123.710 121.223 0.104 0.000 2.485 205 L HA 0.119 4.458 4.340 -0.002 0.000 0.275 205 L C 0.020 176.924 176.870 0.056 0.000 1.207 205 L CA 0.150 54.996 54.840 0.009 0.000 0.855 205 L CB 0.316 42.288 42.059 -0.145 0.000 1.114 205 L HN 0.800 nan 8.230 nan 0.000 0.485 206 T N 3.557 118.154 114.554 0.071 0.000 2.906 206 T HA 0.664 5.013 4.350 -0.002 0.000 0.295 206 T C -0.618 174.165 174.700 0.137 0.000 1.075 206 T CA -0.917 61.245 62.100 0.103 0.000 1.005 206 T CB 1.912 70.835 68.868 0.093 0.000 1.136 206 T HN 0.755 nan 8.240 nan 0.000 0.498 207 M N 1.328 121.023 119.600 0.159 0.000 2.426 207 M HA 0.577 5.056 4.480 -0.002 0.000 0.289 207 M C -2.048 174.359 176.300 0.179 0.000 1.168 207 M CA -0.729 54.691 55.300 0.200 0.000 0.933 207 M CB 1.948 34.703 32.600 0.257 0.000 1.750 207 M HN 1.023 nan 8.290 nan 0.000 0.494 208 A N 2.674 125.608 122.820 0.191 0.000 3.056 208 A HA 0.578 4.896 4.320 -0.002 0.000 0.328 208 A C 0.973 178.662 177.584 0.175 0.000 1.233 208 A CA 0.136 52.272 52.037 0.164 0.000 0.965 208 A CB -0.541 18.555 19.000 0.161 0.000 1.123 208 A HN 1.180 nan 8.150 nan 0.000 0.502 209 G N 2.032 110.928 108.800 0.160 0.000 2.649 209 G HA2 -0.436 3.522 3.960 -0.002 0.000 0.220 209 G HA3 -0.436 3.522 3.960 -0.002 0.000 0.220 209 G C 1.507 176.483 174.900 0.126 0.000 1.189 209 G CA 1.728 46.914 45.100 0.144 0.000 0.777 209 G HN 0.737 nan 8.290 nan 0.000 0.602 210 N N 0.581 119.331 118.700 0.084 0.000 2.069 210 N HA -0.118 4.620 4.740 -0.002 0.000 0.191 210 N C 2.068 177.641 175.510 0.105 0.000 1.031 210 N CA 1.906 54.985 53.050 0.049 0.000 0.852 210 N CB -0.250 38.248 38.487 0.019 0.000 1.018 210 N HN 0.317 nan 8.380 nan 0.000 0.423 211 E N -0.069 120.206 120.200 0.124 0.000 2.106 211 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 211 E C 2.174 178.867 176.600 0.155 0.000 0.984 211 E CA 0.749 57.235 56.400 0.143 0.000 0.806 211 E CB -0.432 29.369 29.700 0.169 0.000 0.750 211 E HN 0.317 nan 8.360 nan 0.000 0.458 212 V N 1.153 121.179 119.914 0.186 0.000 2.358 212 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 212 V C 2.140 178.129 176.094 -0.175 0.000 1.047 212 V CA 1.504 63.853 62.300 0.081 0.000 1.035 212 V CB -0.634 31.272 31.823 0.138 0.000 0.658 212 V HN 0.113 nan 8.190 nan 0.000 0.452 213 F N 1.461 121.298 119.950 -0.188 0.000 2.095 213 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 213 F C 2.408 178.027 175.800 -0.302 0.000 1.104 213 F CA 1.871 59.720 58.000 -0.252 0.000 1.232 213 F CB -0.247 38.660 39.000 -0.155 0.000 0.987 213 F HN 0.028 nan 8.300 nan 0.000 0.475 214 K N -0.348 120.086 120.400 0.057 0.000 2.103 214 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 214 K C 1.955 178.401 176.600 -0.257 0.000 1.048 214 K CA 1.663 57.927 56.287 -0.038 0.000 0.930 214 K CB -0.511 32.007 32.500 0.031 0.000 0.716 214 K HN 0.246 nan 8.250 nan 0.000 0.444 215 V N 1.010 120.707 119.914 -0.361 0.000 2.535 215 V HA -0.109 4.009 4.120 -0.002 0.000 0.246 215 V C 2.334 177.903 176.094 -0.874 0.000 1.045 215 V CA 1.583 63.589 62.300 -0.489 0.000 1.058 215 V CB -0.392 31.161 31.823 -0.450 0.000 0.689 215 V HN 0.291 nan 8.190 nan 0.000 0.461 216 A N 1.170 123.203 122.820 -1.311 0.000 1.865 216 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 216 A C 2.410 179.339 177.584 -1.091 0.000 1.191 216 A CA 2.476 53.377 52.037 -1.893 0.000 0.623 216 A CB -0.893 17.079 19.000 -1.714 0.000 0.826 216 A HN 0.595 nan 8.150 nan 0.000 0.444 217 V N -2.521 116.854 119.914 -0.899 0.000 2.407 217 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 217 V C 2.212 178.001 176.094 -0.508 0.000 1.055 217 V CA 2.697 64.602 62.300 -0.659 0.000 1.049 217 V CB -1.925 29.540 31.823 -0.597 0.000 0.662 217 V HN 0.434 nan 8.190 nan 0.000 0.455 218 T N 0.245 114.492 114.554 -0.511 0.000 2.737 218 T HA -0.105 4.244 4.350 -0.002 0.000 0.265 218 T C 1.912 176.248 174.700 -0.607 0.000 1.038 218 T CA 1.847 63.645 62.100 -0.503 0.000 1.144 218 T CB -0.316 68.320 68.868 -0.387 0.000 0.866 218 T HN 0.536 nan 8.240 nan 0.000 0.434 219 E N 1.081 120.947 120.200 -0.557 0.000 2.152 219 E HA 0.091 4.440 4.350 -0.002 0.000 0.192 219 E C 2.300 178.717 176.600 -0.304 0.000 0.983 219 E CA 0.426 56.542 56.400 -0.473 0.000 0.818 219 E CB -0.412 28.693 29.700 -0.992 0.000 0.758 219 E HN 0.454 nan 8.360 nan 0.000 0.467 220 L N 0.365 121.384 121.223 -0.339 0.000 2.093 220 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 220 L C 2.439 179.256 176.870 -0.088 0.000 1.085 220 L CA 1.048 55.806 54.840 -0.137 0.000 0.755 220 L CB -0.514 41.436 42.059 -0.183 0.000 0.904 220 L HN 0.061 nan 8.230 nan 0.000 0.435 221 A N -0.530 122.178 122.820 -0.186 0.000 1.873 221 A HA -0.236 4.083 4.320 -0.002 0.000 0.215 221 A C 1.979 179.544 177.584 -0.032 0.000 1.186 221 A CA 1.529 53.485 52.037 -0.136 0.000 0.616 221 A CB -0.918 17.952 19.000 -0.216 0.000 0.823 221 A HN 0.444 nan 8.150 nan 0.000 0.442 222 H N -1.176 117.868 119.070 -0.044 0.000 2.319 222 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 222 H C 2.063 177.411 175.328 0.034 0.000 1.092 222 H CA 1.451 57.496 56.048 -0.006 0.000 1.302 222 H CB -0.063 29.700 29.762 0.001 0.000 1.373 222 H HN 0.479 nan 8.280 nan 0.000 0.497 223 I N 1.104 121.813 120.570 0.232 0.000 2.439 223 I HA -0.202 3.967 4.170 -0.002 0.000 0.251 223 I C 2.304 178.488 176.117 0.113 0.000 1.139 223 I CA 0.756 62.193 61.300 0.227 0.000 1.438 223 I CB 0.042 38.298 38.000 0.427 0.000 1.085 223 I HN 0.187 nan 8.210 nan 0.000 0.427 224 V N -1.515 118.454 119.914 0.091 0.000 2.343 224 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 224 V C 2.015 178.122 176.094 0.021 0.000 1.051 224 V CA 2.055 64.388 62.300 0.055 0.000 1.036 224 V CB -1.083 30.766 31.823 0.044 0.000 0.654 224 V HN 0.298 nan 8.190 nan 0.000 0.451 225 D N 0.402 120.819 120.400 0.028 0.000 2.117 225 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 225 D C 2.175 178.468 176.300 -0.012 0.000 0.987 225 D CA 1.873 55.884 54.000 0.017 0.000 0.829 225 D CB -0.292 40.532 40.800 0.040 0.000 0.961 225 D HN 0.768 nan 8.370 nan 0.000 0.460 226 E N 0.052 120.238 120.200 -0.024 0.000 2.085 226 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 226 E C 1.603 178.056 176.600 -0.246 0.000 0.994 226 E CA 1.534 57.880 56.400 -0.090 0.000 0.801 226 E CB 0.106 29.771 29.700 -0.057 0.000 0.743 226 E HN 0.142 nan 8.360 nan 0.000 0.453 227 T N 1.389 115.757 114.554 -0.309 0.000 2.746 227 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 227 T C 1.899 176.554 174.700 -0.074 0.000 1.039 227 T CA 1.098 62.987 62.100 -0.350 0.000 1.142 227 T CB -0.118 68.688 68.868 -0.103 0.000 0.866 227 T HN 0.147 nan 8.240 nan 0.000 0.444 228 L N 0.637 121.842 121.223 -0.030 0.000 2.023 228 L HA 0.013 4.351 4.340 -0.002 0.000 0.205 228 L C 3.127 180.003 176.870 0.010 0.000 1.073 228 L CA 1.159 56.005 54.840 0.010 0.000 0.745 228 L CB -0.747 41.320 42.059 0.013 0.000 0.900 228 L HN 0.227 nan 8.230 nan 0.000 0.435 229 A N 0.238 123.056 122.820 -0.003 0.000 1.940 229 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 229 A C 2.474 180.071 177.584 0.020 0.000 1.176 229 A CA 1.802 53.844 52.037 0.008 0.000 0.631 229 A CB -0.750 18.252 19.000 0.003 0.000 0.814 229 A HN 0.424 nan 8.150 nan 0.000 0.446 230 A N -0.239 122.593 122.820 0.020 0.000 2.076 230 A HA -0.158 4.160 4.320 -0.002 0.000 0.220 230 A C 1.438 179.070 177.584 0.080 0.000 1.160 230 A CA 1.718 53.797 52.037 0.070 0.000 0.653 230 A CB -0.567 18.523 19.000 0.149 0.000 0.801 230 A HN 0.686 nan 8.150 nan 0.000 0.455 231 N N -1.005 117.736 118.700 0.068 0.000 2.234 231 N HA 0.107 4.846 4.740 -0.002 0.000 0.227 231 N C 0.012 175.548 175.510 0.043 0.000 1.151 231 N CA 0.146 53.235 53.050 0.065 0.000 0.865 231 N CB 0.297 38.830 38.487 0.077 0.000 1.066 231 N HN 0.399 nan 8.380 nan 0.000 0.515 232 N N 1.043 119.764 118.700 0.035 0.000 2.705 232 N HA -0.183 4.556 4.740 -0.002 0.000 0.255 232 N C -1.469 174.055 175.510 0.023 0.000 1.008 232 N CA 0.648 53.713 53.050 0.025 0.000 0.742 232 N CB -0.914 37.587 38.487 0.023 0.000 0.906 232 N HN 0.315 nan 8.380 nan 0.000 0.541 233 L N -0.134 121.104 121.223 0.024 0.000 2.354 233 L HA 0.529 4.868 4.340 -0.002 0.000 0.264 233 L C 0.213 177.093 176.870 0.017 0.000 1.008 233 L CA -1.073 53.781 54.840 0.023 0.000 0.819 233 L CB 1.863 43.941 42.059 0.032 0.000 1.339 233 L HN 0.209 nan 8.230 nan 0.000 0.420 234 D N -0.565 119.843 120.400 0.013 0.000 2.228 234 D HA 0.321 4.959 4.640 -0.002 0.000 0.247 234 D C 0.918 177.221 176.300 0.006 0.000 0.995 234 D CA -0.517 53.488 54.000 0.007 0.000 0.903 234 D CB 1.454 42.256 40.800 0.003 0.000 1.205 234 D HN 0.372 nan 8.370 nan 0.000 0.459 235 R N 0.762 121.263 120.500 0.002 0.000 2.103 235 R HA -0.144 4.194 4.340 -0.002 0.000 0.242 235 R C 1.938 178.231 176.300 -0.012 0.000 1.142 235 R CA 1.581 57.680 56.100 -0.002 0.000 0.960 235 R CB -0.740 29.555 30.300 -0.007 0.000 0.858 235 R HN 0.498 nan 8.270 nan 0.000 0.439 236 S N 0.926 116.616 115.700 -0.016 0.000 2.500 236 S HA -0.130 4.339 4.470 -0.002 0.000 0.239 236 S C 1.632 176.215 174.600 -0.027 0.000 0.989 236 S CA 0.823 59.007 58.200 -0.026 0.000 0.951 236 S CB -0.056 63.130 63.200 -0.024 0.000 0.759 236 S HN 0.414 nan 8.310 nan 0.000 0.523 237 Q N 0.254 120.046 119.800 -0.013 0.000 2.360 237 Q HA 0.343 4.682 4.340 -0.002 0.000 0.202 237 Q C -0.155 175.843 176.000 -0.003 0.000 0.915 237 Q CA -0.039 55.760 55.803 -0.007 0.000 0.943 237 Q CB 0.038 28.780 28.738 0.007 0.000 1.064 237 Q HN 0.561 nan 8.270 nan 0.000 0.511 238 L N 1.214 122.431 121.223 -0.009 0.000 2.349 238 L HA 0.082 4.420 4.340 -0.002 0.000 0.275 238 L C 0.717 177.549 176.870 -0.064 0.000 1.115 238 L CA -0.128 54.713 54.840 0.002 0.000 0.820 238 L CB 0.729 42.798 42.059 0.016 0.000 1.135 238 L HN 0.087 nan 8.230 nan 0.000 0.445 239 D N 1.461 121.824 120.400 -0.061 0.000 2.379 239 D HA 0.047 4.686 4.640 -0.002 0.000 0.218 239 D C -0.465 175.477 176.300 -0.597 0.000 1.006 239 D CA 0.927 54.759 54.000 -0.280 0.000 0.893 239 D CB 0.524 41.248 40.800 -0.126 0.000 1.019 239 D HN 0.371 nan 8.370 nan 0.000 0.503 240 W N 0.709 122.025 121.300 0.027 0.000 3.138 240 W HA 0.444 5.101 4.660 -0.004 0.000 0.331 240 W C -1.139 175.398 176.519 0.031 0.000 1.166 240 W CA -0.896 56.458 57.345 0.015 0.000 1.212 240 W CB 1.463 30.919 29.460 -0.007 0.000 1.399 240 W HN -0.303 nan 8.180 nan 0.000 0.514 241 L N 3.621 125.027 121.223 0.305 0.000 2.313 241 L HA 0.789 5.128 4.340 -0.002 0.000 0.283 241 L C -1.111 175.873 176.870 0.190 0.000 1.013 241 L CA -0.734 54.224 54.840 0.196 0.000 0.816 241 L CB 1.563 43.693 42.059 0.118 0.000 1.236 241 L HN 0.242 nan 8.230 nan 0.000 0.419 242 V N 7.417 127.424 119.914 0.155 0.000 2.276 242 V HA 0.451 4.570 4.120 -0.002 0.000 0.268 242 V C -2.224 173.939 176.094 0.115 0.000 1.032 242 V CA -0.984 61.378 62.300 0.104 0.000 0.810 242 V CB 0.865 32.736 31.823 0.080 0.000 1.060 242 V HN 0.699 nan 8.190 nan 0.000 0.446 243 P HA 0.232 nan 4.420 nan 0.000 0.285 243 P C -0.426 176.939 177.300 0.109 0.000 1.269 243 P CA -0.466 62.701 63.100 0.111 0.000 0.844 243 P CB 1.077 32.819 31.700 0.070 0.000 1.094 244 H N 2.532 121.658 119.070 0.092 0.000 2.928 244 H HA 0.014 4.569 4.556 -0.002 0.000 0.338 244 H C -0.113 175.246 175.328 0.052 0.000 1.047 244 H CA 0.362 56.466 56.048 0.093 0.000 1.435 244 H CB 0.647 30.490 29.762 0.134 0.000 1.428 244 H HN 0.294 nan 8.280 nan 0.000 0.590 245 Q N 4.842 124.273 119.800 -0.615 0.000 3.150 245 Q HA 0.164 4.503 4.340 -0.002 0.000 0.297 245 Q C 0.906 176.610 176.000 -0.492 0.000 1.382 245 Q CA 0.101 55.656 55.803 -0.414 0.000 1.059 245 Q CB 0.696 29.292 28.738 -0.236 0.000 1.559 245 Q HN 0.675 nan 8.270 nan 0.000 0.548 246 A N 2.739 125.334 122.820 -0.375 0.000 1.874 246 A HA -0.059 4.260 4.320 -0.002 0.000 0.214 246 A C 0.687 178.213 177.584 -0.095 0.000 1.189 246 A CA 1.562 53.529 52.037 -0.117 0.000 0.615 246 A CB 0.023 19.100 19.000 0.128 0.000 0.830 246 A HN 0.732 nan 8.150 nan 0.000 0.443 247 N N -4.583 114.075 118.700 -0.069 0.000 3.521 247 N HA 0.234 4.973 4.740 -0.002 0.000 0.228 247 N C -0.341 175.150 175.510 -0.032 0.000 1.328 247 N CA -0.418 52.601 53.050 -0.051 0.000 0.907 247 N CB 0.320 38.801 38.487 -0.009 0.000 1.487 247 N HN -0.075 nan 8.380 nan 0.000 0.503 248 L N 0.817 122.014 121.223 -0.044 0.000 2.079 248 L HA 0.109 4.447 4.340 -0.002 0.000 0.210 248 L C 2.125 178.995 176.870 -0.001 0.000 1.081 248 L CA 1.773 56.591 54.840 -0.036 0.000 0.752 248 L CB -0.457 41.570 42.059 -0.054 0.000 0.896 248 L HN 0.684 nan 8.230 nan 0.000 0.433 249 R N -1.158 119.367 120.500 0.043 0.000 2.096 249 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 249 R C 2.147 178.552 176.300 0.174 0.000 1.127 249 R CA 1.254 57.427 56.100 0.123 0.000 0.968 249 R CB -0.380 30.004 30.300 0.139 0.000 0.861 249 R HN 0.307 nan 8.270 nan 0.000 0.440 250 I N 1.123 121.776 120.570 0.138 0.000 2.286 250 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 250 I C 1.966 178.017 176.117 -0.110 0.000 1.104 250 I CA 1.374 62.586 61.300 -0.146 0.000 1.397 250 I CB -0.390 37.453 38.000 -0.261 0.000 1.072 250 I HN 0.153 nan 8.210 nan 0.000 0.417 251 I N 0.119 120.657 120.570 -0.052 0.000 2.226 251 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 251 I C 2.453 178.550 176.117 -0.034 0.000 1.100 251 I CA 1.186 62.462 61.300 -0.041 0.000 1.374 251 I CB -0.391 37.590 38.000 -0.032 0.000 1.057 251 I HN 0.109 nan 8.210 nan 0.000 0.413 252 S N 0.948 116.634 115.700 -0.023 0.000 2.382 252 S HA -0.163 4.306 4.470 -0.002 0.000 0.228 252 S C 2.253 176.835 174.600 -0.029 0.000 1.027 252 S CA 1.310 59.498 58.200 -0.020 0.000 0.991 252 S CB -0.371 62.822 63.200 -0.012 0.000 0.823 252 S HN 0.551 nan 8.310 nan 0.000 0.469 253 A N 1.567 124.364 122.820 -0.038 0.000 1.873 253 A HA -0.094 4.225 4.320 -0.002 0.000 0.215 253 A C 2.358 179.896 177.584 -0.077 0.000 1.186 253 A CA 1.970 53.971 52.037 -0.060 0.000 0.616 253 A CB -1.354 17.590 19.000 -0.093 0.000 0.823 253 A HN 0.474 nan 8.150 nan 0.000 0.442 254 T N 0.441 114.941 114.554 -0.090 0.000 2.746 254 T HA -0.019 4.330 4.350 -0.002 0.000 0.267 254 T C 2.213 176.889 174.700 -0.041 0.000 1.039 254 T CA 1.580 63.636 62.100 -0.074 0.000 1.142 254 T CB -0.469 68.360 68.868 -0.065 0.000 0.866 254 T HN 0.585 nan 8.240 nan 0.000 0.444 255 A N 1.580 124.382 122.820 -0.031 0.000 1.933 255 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 255 A C 2.244 179.810 177.584 -0.029 0.000 1.175 255 A CA 1.818 53.842 52.037 -0.022 0.000 0.628 255 A CB -0.527 18.463 19.000 -0.017 0.000 0.814 255 A HN 0.463 nan 8.150 nan 0.000 0.444 256 K N -0.131 120.249 120.400 -0.033 0.000 2.057 256 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 256 K C 2.200 178.779 176.600 -0.034 0.000 1.049 256 K CA 1.653 57.920 56.287 -0.033 0.000 0.931 256 K CB -0.191 32.290 32.500 -0.032 0.000 0.714 256 K HN 0.421 nan 8.250 nan 0.000 0.440 257 K N 0.864 121.240 120.400 -0.039 0.000 2.057 257 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 257 K C 1.925 178.509 176.600 -0.027 0.000 1.049 257 K CA 1.191 57.456 56.287 -0.037 0.000 0.931 257 K CB -0.084 32.387 32.500 -0.049 0.000 0.714 257 K HN 0.207 nan 8.250 nan 0.000 0.440 258 L N 0.263 121.471 121.223 -0.024 0.000 2.622 258 L HA -0.002 4.337 4.340 -0.002 0.000 0.233 258 L C 1.019 177.874 176.870 -0.024 0.000 1.156 258 L CA 0.626 55.456 54.840 -0.018 0.000 0.866 258 L CB -0.314 41.739 42.059 -0.010 0.000 0.980 258 L HN 0.543 nan 8.230 nan 0.000 0.448 259 G N 0.394 109.178 108.800 -0.028 0.000 2.225 259 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.267 259 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.267 259 G C 0.161 175.036 174.900 -0.041 0.000 1.024 259 G CA 0.188 45.269 45.100 -0.032 0.000 0.784 259 G HN 0.307 nan 8.290 nan 0.000 0.507 260 M N 0.571 120.145 119.600 -0.043 0.000 2.363 260 M HA 0.492 4.971 4.480 -0.002 0.000 0.343 260 M C 0.801 177.066 176.300 -0.058 0.000 1.165 260 M CA -0.450 54.814 55.300 -0.060 0.000 1.046 260 M CB 1.870 34.436 32.600 -0.058 0.000 1.648 260 M HN 0.198 nan 8.290 nan 0.000 0.452 261 S N 1.912 117.566 115.700 -0.075 0.000 2.584 261 S HA 0.218 4.687 4.470 -0.002 0.000 0.273 261 S C 1.265 175.832 174.600 -0.056 0.000 1.311 261 S CA -0.683 57.479 58.200 -0.063 0.000 1.034 261 S CB 0.670 63.827 63.200 -0.072 0.000 0.939 261 S HN 0.777 nan 8.310 nan 0.000 0.513 262 M N 2.781 122.361 119.600 -0.032 0.000 2.426 262 M HA -0.101 4.378 4.480 -0.002 0.000 0.261 262 M C 0.867 177.171 176.300 0.005 0.000 1.068 262 M CA 1.151 56.445 55.300 -0.010 0.000 1.066 262 M CB -1.530 31.066 32.600 -0.008 0.000 1.399 262 M HN 0.655 nan 8.290 nan 0.000 0.449 263 D N 0.526 120.911 120.400 -0.026 0.000 2.263 263 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 263 D C 0.849 177.092 176.300 -0.094 0.000 0.971 263 D CA 0.947 54.932 54.000 -0.025 0.000 0.867 263 D CB -0.294 40.469 40.800 -0.061 0.000 0.929 263 D HN 0.443 nan 8.370 nan 0.000 0.492 264 N N -0.744 117.843 118.700 -0.189 0.000 2.279 264 N HA 0.131 4.869 4.740 -0.002 0.000 0.226 264 N C -1.071 174.440 175.510 0.002 0.000 1.126 264 N CA -0.068 52.714 53.050 -0.447 0.000 0.846 264 N CB 1.202 39.416 38.487 -0.455 0.000 1.050 264 N HN -0.116 nan 8.380 nan 0.000 0.502 265 V N 0.761 120.786 119.914 0.186 0.000 2.604 265 V HA 0.362 4.481 4.120 -0.002 0.000 0.305 265 V C -0.048 176.198 176.094 0.252 0.000 1.043 265 V CA -0.990 61.441 62.300 0.219 0.000 0.888 265 V CB 2.268 34.144 31.823 0.088 0.000 0.995 265 V HN -0.207 nan 8.190 nan 0.000 0.429 266 V N 5.363 125.384 119.914 0.178 0.000 2.385 266 V HA 0.364 4.482 4.120 -0.002 0.000 0.269 266 V C -0.098 175.987 176.094 -0.014 0.000 1.043 266 V CA -0.248 62.070 62.300 0.030 0.000 0.906 266 V CB 1.406 33.186 31.823 -0.072 0.000 0.995 266 V HN 0.619 nan 8.190 nan 0.000 0.467 267 V N 4.843 124.732 119.914 -0.041 0.000 2.448 267 V HA 0.476 4.595 4.120 -0.002 0.000 0.295 267 V C 0.781 176.791 176.094 -0.140 0.000 1.025 267 V CA 0.081 62.336 62.300 -0.074 0.000 0.859 267 V CB 1.738 33.530 31.823 -0.052 0.000 0.988 267 V HN 0.984 nan 8.190 nan 0.000 0.431 268 T N 0.609 115.046 114.554 -0.194 0.000 2.969 268 T HA 0.066 4.415 4.350 -0.002 0.000 0.258 268 T C 1.617 176.127 174.700 -0.316 0.000 0.962 268 T CA 0.505 62.389 62.100 -0.360 0.000 0.903 268 T CB -0.031 68.528 68.868 -0.515 0.000 1.177 268 T HN 0.455 nan 8.240 nan 0.000 0.511 269 L N 2.333 123.450 121.223 -0.176 0.000 2.081 269 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 269 L C 2.102 178.923 176.870 -0.081 0.000 1.080 269 L CA 2.519 57.292 54.840 -0.111 0.000 0.754 269 L CB -0.847 41.145 42.059 -0.112 0.000 0.893 269 L HN 0.212 nan 8.230 nan 0.000 0.433 270 D N -0.026 120.319 120.400 -0.092 0.000 2.265 270 D HA -0.251 4.387 4.640 -0.002 0.000 0.208 270 D C 1.956 178.232 176.300 -0.041 0.000 0.977 270 D CA 1.498 55.459 54.000 -0.064 0.000 0.871 270 D CB -0.292 40.469 40.800 -0.064 0.000 0.925 270 D HN 0.545 nan 8.370 nan 0.000 0.485 271 R N -1.348 119.120 120.500 -0.052 0.000 2.279 271 R HA 0.225 4.563 4.340 -0.002 0.000 0.195 271 R C 1.668 178.123 176.300 0.257 0.000 0.905 271 R CA 0.178 56.304 56.100 0.043 0.000 1.044 271 R CB 0.248 30.554 30.300 0.009 0.000 1.056 271 R HN 0.399 nan 8.270 nan 0.000 0.535 272 H N -0.794 118.300 119.070 0.040 0.000 2.855 272 H HA 0.255 4.810 4.556 -0.002 0.000 0.259 272 H C 0.911 176.260 175.328 0.035 0.000 0.972 272 H CA -0.187 55.907 56.048 0.077 0.000 1.213 272 H CB 1.123 30.896 29.762 0.018 0.000 1.451 272 H HN 0.282 nan 8.280 nan 0.000 0.484 273 G N 1.922 110.782 108.800 0.099 0.000 2.645 273 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.239 273 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.239 273 G C -0.454 174.434 174.900 -0.020 0.000 1.331 273 G CA -0.203 44.903 45.100 0.009 0.000 0.890 273 G HN 0.418 nan 8.290 nan 0.000 0.572 274 N N 0.857 119.503 118.700 -0.091 0.000 2.439 274 N HA 0.465 5.204 4.740 -0.002 0.000 0.249 274 N C 1.177 176.766 175.510 0.133 0.000 1.003 274 N CA 0.503 53.504 53.050 -0.082 0.000 0.942 274 N CB 0.880 39.204 38.487 -0.271 0.000 1.115 274 N HN 1.034 nan 8.380 nan 0.000 0.505 275 T N 0.404 115.053 114.554 0.158 0.000 3.223 275 T HA 0.192 4.540 4.350 -0.002 0.000 0.259 275 T C 0.884 175.737 174.700 0.254 0.000 1.015 275 T CA 0.062 62.282 62.100 0.200 0.000 0.908 275 T CB -0.348 68.585 68.868 0.108 0.000 1.054 275 T HN 0.465 nan 8.240 nan 0.000 0.567 276 S N 1.510 117.441 115.700 0.384 0.000 4.054 276 S HA -0.374 4.095 4.470 -0.002 0.000 0.618 276 S C 1.933 176.707 174.600 0.290 0.000 2.026 276 S CA 1.602 60.028 58.200 0.376 0.000 4.205 276 S CB -1.671 61.692 63.200 0.271 0.000 0.233 276 S HN 1.497 nan 8.310 nan 0.000 0.612 277 A N 0.833 123.776 122.820 0.204 0.000 1.986 277 A HA 0.164 4.483 4.320 -0.002 0.000 0.220 277 A C 2.482 180.166 177.584 0.167 0.000 1.171 277 A CA 2.852 55.012 52.037 0.205 0.000 0.640 277 A CB -1.312 17.796 19.000 0.181 0.000 0.811 277 A HN 1.725 nan 8.150 nan 0.000 0.451 278 A N -1.168 121.722 122.820 0.115 0.000 2.167 278 A HA 0.112 4.431 4.320 -0.002 0.000 0.214 278 A C 2.234 179.815 177.584 -0.005 0.000 1.151 278 A CA 1.481 53.530 52.037 0.021 0.000 0.735 278 A CB -0.659 18.356 19.000 0.024 0.000 0.802 278 A HN 0.507 nan 8.150 nan 0.000 0.467 279 S N -0.281 115.473 115.700 0.090 0.000 2.359 279 S HA -0.167 4.302 4.470 -0.002 0.000 0.222 279 S C 1.940 176.547 174.600 0.012 0.000 1.038 279 S CA 2.003 60.248 58.200 0.076 0.000 1.051 279 S CB -0.457 62.808 63.200 0.109 0.000 0.944 279 S HN 0.337 nan 8.310 nan 0.000 0.433 280 V N 3.993 123.920 119.914 0.021 0.000 2.237 280 V HA -0.093 4.026 4.120 -0.002 0.000 0.245 280 V C -0.486 175.475 176.094 -0.223 0.000 1.046 280 V CA 2.106 64.387 62.300 -0.031 0.000 1.007 280 V CB -1.794 30.094 31.823 0.108 0.000 0.638 280 V HN 0.519 nan 8.190 nan 0.000 0.445 281 P HA -0.152 nan 4.420 nan 0.000 0.218 281 P C 1.744 178.886 177.300 -0.263 0.000 1.148 281 P CA 1.631 64.358 63.100 -0.622 0.000 0.822 281 P CB -0.224 30.842 31.700 -1.055 0.000 0.784 282 C N -0.111 119.087 119.300 -0.170 0.000 2.466 282 C HA 0.092 4.550 4.460 -0.002 0.000 0.278 282 C C 3.194 178.166 174.990 -0.030 0.000 1.288 282 C CA 1.129 60.109 59.018 -0.063 0.000 1.722 282 C CB -1.630 26.111 27.740 0.002 0.000 2.017 282 C HN 0.253 nan 8.230 nan 0.000 0.488 283 A N 0.195 122.986 122.820 -0.048 0.000 1.877 283 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 283 A C 2.030 179.540 177.584 -0.122 0.000 1.186 283 A CA 1.634 53.622 52.037 -0.082 0.000 0.620 283 A CB -0.718 18.239 19.000 -0.072 0.000 0.822 283 A HN 0.481 nan 8.150 nan 0.000 0.443 284 L N 0.397 121.549 121.223 -0.118 0.000 2.012 284 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 284 L C 2.008 178.779 176.870 -0.165 0.000 1.073 284 L CA 2.836 57.592 54.840 -0.141 0.000 0.748 284 L CB -0.703 41.316 42.059 -0.067 0.000 0.891 284 L HN 0.505 nan 8.230 nan 0.000 0.431 285 D N -0.820 119.506 120.400 -0.123 0.000 2.123 285 D HA -0.275 4.364 4.640 -0.002 0.000 0.196 285 D C 2.145 178.371 176.300 -0.123 0.000 0.992 285 D CA 1.587 55.524 54.000 -0.106 0.000 0.833 285 D CB -0.074 40.678 40.800 -0.080 0.000 0.954 285 D HN 0.556 nan 8.370 nan 0.000 0.455 286 E N -0.838 119.290 120.200 -0.119 0.000 2.106 286 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 286 E C 1.900 178.390 176.600 -0.183 0.000 0.984 286 E CA 0.921 57.247 56.400 -0.123 0.000 0.806 286 E CB -0.131 29.508 29.700 -0.100 0.000 0.750 286 E HN 0.347 nan 8.360 nan 0.000 0.458 287 A N 0.199 122.866 122.820 -0.254 0.000 1.970 287 A HA -0.046 4.272 4.320 -0.002 0.000 0.216 287 A C 2.278 179.632 177.584 -0.383 0.000 1.170 287 A CA 0.722 52.530 52.037 -0.382 0.000 0.645 287 A CB -0.198 18.480 19.000 -0.537 0.000 0.816 287 A HN 0.189 nan 8.150 nan 0.000 0.447 288 V N -0.051 119.667 119.914 -0.325 0.000 2.283 288 V HA -0.198 3.921 4.120 -0.002 0.000 0.243 288 V C 2.548 178.530 176.094 -0.185 0.000 1.039 288 V CA 2.059 64.186 62.300 -0.288 0.000 1.016 288 V CB -0.697 30.981 31.823 -0.241 0.000 0.650 288 V HN 0.509 nan 8.190 nan 0.000 0.449 289 R N 0.821 121.233 120.500 -0.146 0.000 2.189 289 R HA -0.127 4.212 4.340 -0.002 0.000 0.223 289 R C 1.508 177.750 176.300 -0.098 0.000 1.092 289 R CA 1.469 57.508 56.100 -0.102 0.000 0.989 289 R CB -0.237 30.014 30.300 -0.081 0.000 0.876 289 R HN 0.781 nan 8.270 nan 0.000 0.457 290 D N -1.780 118.545 120.400 -0.125 0.000 2.363 290 D HA 0.090 4.729 4.640 -0.002 0.000 0.214 290 D C 0.978 177.215 176.300 -0.105 0.000 1.093 290 D CA 0.531 54.469 54.000 -0.104 0.000 0.837 290 D CB 0.582 41.320 40.800 -0.102 0.000 0.948 290 D HN 0.155 nan 8.370 nan 0.000 0.507 291 G N 0.646 109.368 108.800 -0.129 0.000 2.176 291 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.253 291 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.253 291 G C 1.238 176.065 174.900 -0.121 0.000 0.979 291 G CA 0.281 45.319 45.100 -0.104 0.000 0.641 291 G HN 0.392 nan 8.290 nan 0.000 0.530 292 R N -0.337 120.016 120.500 -0.245 0.000 2.066 292 R HA 0.197 4.535 4.340 -0.002 0.000 0.232 292 R C 1.317 177.385 176.300 -0.387 0.000 1.131 292 R CA 0.997 56.902 56.100 -0.326 0.000 0.955 292 R CB -0.060 29.773 30.300 -0.777 0.000 0.851 292 R HN 0.493 nan 8.270 nan 0.000 0.432 293 I N 2.513 122.713 120.570 -0.617 0.000 2.421 293 I HA 0.011 4.179 4.170 -0.002 0.000 0.291 293 I C -0.158 175.857 176.117 -0.170 0.000 1.089 293 I CA 0.336 61.334 61.300 -0.504 0.000 1.354 293 I CB 0.667 38.227 38.000 -0.732 0.000 1.413 293 I HN 0.047 nan 8.210 nan 0.000 0.513 294 K N 7.351 127.780 120.400 0.048 0.000 2.166 294 K HA 0.506 4.824 4.320 -0.002 0.000 0.245 294 K C -2.484 174.194 176.600 0.129 0.000 0.967 294 K CA -1.857 54.478 56.287 0.081 0.000 0.863 294 K CB 0.883 33.453 32.500 0.117 0.000 1.107 294 K HN 0.170 nan 8.250 nan 0.000 0.436 295 P HA -0.068 nan 4.420 nan 0.000 0.264 295 P C 0.527 177.903 177.300 0.126 0.000 1.183 295 P CA 1.014 64.194 63.100 0.133 0.000 0.763 295 P CB 0.466 32.220 31.700 0.090 0.000 0.807 296 G N 1.314 110.193 108.800 0.131 0.000 2.225 296 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 296 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 296 G C 0.138 175.115 174.900 0.128 0.000 0.988 296 G CA -0.279 44.882 45.100 0.101 0.000 0.625 296 G HN 0.582 nan 8.290 nan 0.000 0.527 297 Q N -0.315 119.599 119.800 0.189 0.000 2.354 297 Q HA 0.600 4.939 4.340 -0.002 0.000 0.244 297 Q C -0.364 175.788 176.000 0.254 0.000 0.969 297 Q CA -0.525 55.409 55.803 0.218 0.000 0.885 297 Q CB 1.688 30.607 28.738 0.301 0.000 1.241 297 Q HN 0.261 nan 8.270 nan 0.000 0.461 298 L N 2.459 123.805 121.223 0.205 0.000 2.264 298 L HA 0.340 4.679 4.340 -0.002 0.000 0.289 298 L C -1.187 175.838 176.870 0.259 0.000 1.044 298 L CA -0.244 54.712 54.840 0.195 0.000 0.807 298 L CB 1.482 43.610 42.059 0.115 0.000 1.192 298 L HN 0.348 nan 8.230 nan 0.000 0.425 299 V N 5.866 125.970 119.914 0.317 0.000 2.540 299 V HA 0.460 4.578 4.120 -0.002 0.000 0.302 299 V C -0.672 175.584 176.094 0.269 0.000 1.035 299 V CA -0.755 61.749 62.300 0.341 0.000 0.873 299 V CB 1.777 33.858 31.823 0.431 0.000 0.992 299 V HN 0.587 nan 8.190 nan 0.000 0.428 300 L N 6.551 127.911 121.223 0.228 0.000 2.298 300 L HA 0.634 4.973 4.340 -0.002 0.000 0.284 300 L C -0.739 176.251 176.870 0.200 0.000 1.013 300 L CA 0.106 55.063 54.840 0.194 0.000 0.824 300 L CB 1.059 43.210 42.059 0.152 0.000 1.221 300 L HN 0.536 nan 8.230 nan 0.000 0.418 301 L N 5.047 126.399 121.223 0.215 0.000 2.322 301 L HA 0.715 5.054 4.340 -0.002 0.000 0.279 301 L C -0.442 176.562 176.870 0.224 0.000 1.036 301 L CA -0.640 54.334 54.840 0.223 0.000 0.807 301 L CB 1.625 43.843 42.059 0.264 0.000 1.226 301 L HN 0.729 nan 8.230 nan 0.000 0.433 302 E N 1.934 122.270 120.200 0.226 0.000 2.412 302 E HA 0.900 5.249 4.350 -0.002 0.000 0.279 302 E C -1.557 175.208 176.600 0.274 0.000 0.984 302 E CA -1.032 55.514 56.400 0.243 0.000 0.788 302 E CB 2.306 32.130 29.700 0.206 0.000 1.277 302 E HN 0.668 nan 8.360 nan 0.000 0.455 303 A N 1.038 124.043 122.820 0.308 0.000 2.608 303 A HA 0.744 5.062 4.320 -0.002 0.000 0.292 303 A C -2.116 175.676 177.584 0.347 0.000 1.066 303 A CA -0.763 51.461 52.037 0.312 0.000 0.676 303 A CB 1.295 20.460 19.000 0.276 0.000 1.277 303 A HN 0.619 nan 8.150 nan 0.000 0.413 304 F N 0.266 120.238 119.950 0.037 0.000 2.591 304 F HA 0.777 5.303 4.527 -0.002 0.000 0.309 304 F C 0.242 175.960 175.800 -0.136 0.000 1.098 304 F CA 0.668 58.675 58.000 0.012 0.000 0.937 304 F CB 2.270 41.195 39.000 -0.124 0.000 1.250 304 F HN 1.270 nan 8.300 nan 0.000 0.447 305 G N 1.647 110.235 108.800 -0.353 0.000 2.606 305 G HA2 0.458 4.417 3.960 -0.002 0.000 0.300 305 G HA3 0.458 4.417 3.960 -0.002 0.000 0.300 305 G C -0.836 174.030 174.900 -0.057 0.000 1.360 305 G CA -0.330 44.688 45.100 -0.136 0.000 0.783 305 G HN 0.978 nan 8.290 nan 0.000 0.484 306 G N -1.469 107.409 108.800 0.131 0.000 2.391 306 G HA2 0.512 4.471 3.960 -0.002 0.000 0.234 306 G HA3 0.512 4.471 3.960 -0.002 0.000 0.234 306 G C 1.021 176.040 174.900 0.199 0.000 1.284 306 G CA 1.184 46.444 45.100 0.265 0.000 0.873 306 G HN 2.016 nan 8.290 nan 0.000 0.549 307 G N 1.156 110.110 108.800 0.256 0.000 4.386 307 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.185 307 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.185 307 G C 0.094 175.064 174.900 0.117 0.000 1.725 307 G CA -0.566 44.617 45.100 0.138 0.000 0.941 307 G HN 0.504 nan 8.290 nan 0.000 0.315 308 F N 2.988 123.073 119.950 0.224 0.000 2.410 308 F HA 0.641 5.167 4.527 -0.002 0.000 0.334 308 F C 1.124 177.003 175.800 0.131 0.000 1.134 308 F CA 0.026 58.086 58.000 0.100 0.000 1.227 308 F CB 1.426 40.481 39.000 0.092 0.000 1.194 308 F HN 0.352 nan 8.300 nan 0.000 0.571 309 T N -0.843 113.815 114.554 0.172 0.000 2.903 309 T HA 0.750 5.099 4.350 -0.002 0.000 0.299 309 T C -1.396 173.439 174.700 0.226 0.000 1.093 309 T CA -0.911 61.260 62.100 0.118 0.000 1.002 309 T CB 1.914 70.694 68.868 -0.146 0.000 1.127 309 T HN 0.732 nan 8.240 nan 0.000 0.488 310 W N -0.270 121.076 121.300 0.077 0.000 3.146 310 W HA 0.804 5.462 4.660 -0.002 0.000 0.319 310 W C -0.752 175.941 176.519 0.290 0.000 1.258 310 W CA -1.044 56.383 57.345 0.137 0.000 1.189 310 W CB 0.895 30.462 29.460 0.180 0.000 1.412 310 W HN 1.092 nan 8.180 nan 0.000 0.567 311 G N 0.613 109.678 108.800 0.442 0.000 2.576 311 G HA2 0.699 4.658 3.960 -0.002 0.000 0.290 311 G HA3 0.699 4.658 3.960 -0.002 0.000 0.290 311 G C -1.391 173.679 174.900 0.284 0.000 1.442 311 G CA -0.385 44.868 45.100 0.256 0.000 0.792 311 G HN 1.353 nan 8.290 nan 0.000 0.491 312 S N -1.614 114.224 115.700 0.231 0.000 2.638 312 S HA 0.946 5.415 4.470 -0.002 0.000 0.274 312 S C -0.731 173.990 174.600 0.203 0.000 1.157 312 S CA -0.127 58.220 58.200 0.245 0.000 0.826 312 S CB 1.855 65.220 63.200 0.274 0.000 1.139 312 S HN 2.449 nan 8.310 nan 0.000 0.474 313 A N 0.631 123.572 122.820 0.203 0.000 2.488 313 A HA 0.730 5.049 4.320 -0.002 0.000 0.295 313 A C -1.694 175.998 177.584 0.179 0.000 1.045 313 A CA -0.557 51.576 52.037 0.159 0.000 0.703 313 A CB 1.440 20.518 19.000 0.130 0.000 1.271 313 A HN 1.210 nan 8.150 nan 0.000 0.400 314 L N 3.198 124.516 121.223 0.159 0.000 2.287 314 L HA 0.769 5.108 4.340 -0.002 0.000 0.287 314 L C -1.080 175.852 176.870 0.103 0.000 1.022 314 L CA -0.227 54.702 54.840 0.148 0.000 0.814 314 L CB 1.570 43.719 42.059 0.149 0.000 1.217 314 L HN 0.496 nan 8.230 nan 0.000 0.420 315 V N 4.842 124.825 119.914 0.115 0.000 2.656 315 V HA 0.569 4.688 4.120 -0.002 0.000 0.307 315 V C -0.409 175.703 176.094 0.030 0.000 1.051 315 V CA -0.831 61.476 62.300 0.013 0.000 0.893 315 V CB 1.852 33.648 31.823 -0.045 0.000 0.999 315 V HN 0.744 nan 8.190 nan 0.000 0.426 316 R N 3.077 123.531 120.500 -0.077 0.000 2.246 316 R HA 0.588 4.926 4.340 -0.002 0.000 0.332 316 R C -1.177 175.063 176.300 -0.099 0.000 0.974 316 R CA -0.268 55.831 56.100 -0.002 0.000 0.837 316 R CB 0.517 30.808 30.300 -0.015 0.000 1.145 316 R HN 0.514 nan 8.270 nan 0.000 0.467 317 F N 0.000 119.986 119.950 0.060 0.000 2.286 317 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 317 F CA 0.000 58.029 58.000 0.049 0.000 1.383 317 F CB 0.000 39.030 39.000 0.050 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574