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 2h5q_1_A DATA FIRST_RESID 4 DATA SEQUENCE NMAIIKEFMR FKVHMEGSVN GHEFEIEGEG EGRPYEGTQT AKLKVTKGGP DATA SEQUENCE LPFAWDILSP QFXXXSKAYV KHPADIPDYL KLSFPEGFKW ERVMNFEDGG DATA SEQUENCE VVTVTQDSSL QDGEFIYKVK LRGTNFPSDG PVMQKKTMGW EASSERMYPE DATA SEQUENCE DGALKGEIKQ RLKLKDGGHY DAEVKTTYKA KKPVQLPGAY NVNIKLDITS DATA SEQUENCE HNEDYTIVEQ YERAEGRHST 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.584 175.510 0.124 0.000 1.280 4 N CA 0.000 53.111 53.050 0.102 0.000 0.885 4 N CB 0.000 38.552 38.487 0.108 0.000 1.341 5 M N 1.125 120.785 119.600 0.100 0.000 2.374 5 M HA 0.388 4.868 4.480 -0.001 0.000 0.264 5 M C 2.261 178.592 176.300 0.052 0.000 1.067 5 M CA 2.025 57.377 55.300 0.087 0.000 1.103 5 M CB -1.579 31.011 32.600 -0.016 0.000 1.402 5 M HN 0.351 nan 8.290 nan 0.000 0.444 6 A N 0.615 123.460 122.820 0.041 0.000 2.014 6 A HA 0.163 4.482 4.320 -0.001 0.000 0.218 6 A C 2.132 179.732 177.584 0.027 0.000 1.163 6 A CA 1.640 53.693 52.037 0.026 0.000 0.652 6 A CB -0.632 18.380 19.000 0.020 0.000 0.808 6 A HN 1.180 nan 8.150 nan 0.000 0.449 7 I N -4.376 116.217 120.570 0.038 0.000 3.616 7 I HA 0.297 4.467 4.170 -0.001 0.000 0.296 7 I C -0.184 175.913 176.117 -0.034 0.000 1.226 7 I CA -0.095 61.207 61.300 0.004 0.000 1.394 7 I CB 0.210 38.223 38.000 0.022 0.000 1.171 7 I HN -0.120 nan 8.210 nan 0.000 0.442 8 I N 4.177 124.772 120.570 0.041 0.000 2.256 8 I HA 0.320 4.490 4.170 -0.001 0.000 0.294 8 I C 0.175 176.400 176.117 0.181 0.000 1.127 8 I CA -0.178 61.145 61.300 0.038 0.000 1.247 8 I CB -0.204 37.848 38.000 0.087 0.000 1.460 8 I HN 0.261 nan 8.210 nan 0.000 0.511 9 K N 4.132 124.580 120.400 0.080 0.000 2.120 9 K HA 0.187 4.506 4.320 -0.001 0.000 0.245 9 K C 0.918 177.670 176.600 0.253 0.000 1.024 9 K CA -0.491 55.877 56.287 0.136 0.000 0.906 9 K CB 1.244 33.788 32.500 0.073 0.000 1.051 9 K HN 0.381 nan 8.250 nan 0.000 0.491 10 E N 0.162 120.502 120.200 0.233 0.000 2.418 10 E HA -0.084 4.266 4.350 -0.001 0.000 0.197 10 E C -0.429 176.378 176.600 0.344 0.000 1.026 10 E CA 0.589 57.174 56.400 0.309 0.000 0.862 10 E CB 0.106 29.915 29.700 0.182 0.000 0.799 10 E HN 0.265 nan 8.360 nan 0.000 0.518 11 F N 1.047 121.080 119.950 0.139 0.000 2.518 11 F HA 0.402 4.928 4.527 -0.001 0.000 0.323 11 F C -0.991 174.880 175.800 0.119 0.000 1.129 11 F CA -0.875 57.211 58.000 0.144 0.000 0.920 11 F CB 1.042 40.104 39.000 0.104 0.000 1.160 11 F HN -0.311 nan 8.300 nan 0.000 0.440 12 M N 6.004 125.316 119.600 -0.480 0.000 2.433 12 M HA 0.461 4.940 4.480 -0.001 0.000 0.290 12 M C -0.784 175.335 176.300 -0.301 0.000 1.173 12 M CA -0.507 54.600 55.300 -0.322 0.000 0.905 12 M CB 2.938 35.439 32.600 -0.165 0.000 1.692 12 M HN 0.627 nan 8.290 nan 0.000 0.462 13 R N 1.364 121.730 120.500 -0.224 0.000 2.674 13 R HA 0.870 5.209 4.340 -0.001 0.000 0.266 13 R C -0.971 175.404 176.300 0.125 0.000 1.016 13 R CA -0.473 55.560 56.100 -0.113 0.000 1.062 13 R CB 1.675 31.902 30.300 -0.121 0.000 1.142 13 R HN 0.611 nan 8.270 nan 0.000 0.517 14 F N -1.823 118.124 119.950 -0.004 0.000 2.629 14 F HA 0.632 5.158 4.527 -0.001 0.000 0.316 14 F C -1.275 174.469 175.800 -0.094 0.000 1.081 14 F CA -1.329 56.620 58.000 -0.086 0.000 0.954 14 F CB 1.454 40.309 39.000 -0.242 0.000 1.337 14 F HN 0.142 nan 8.300 nan 0.000 0.474 15 K N 1.783 122.283 120.400 0.167 0.000 2.324 15 K HA 0.735 5.054 4.320 -0.001 0.000 0.253 15 K C -1.798 174.964 176.600 0.271 0.000 0.932 15 K CA -1.196 55.188 56.287 0.161 0.000 0.799 15 K CB 2.864 35.420 32.500 0.095 0.000 1.154 15 K HN 0.656 nan 8.250 nan 0.000 0.425 16 V N 2.866 122.996 119.914 0.360 0.000 2.789 16 V HA 0.395 4.514 4.120 -0.001 0.000 0.311 16 V C -1.537 174.798 176.094 0.401 0.000 1.073 16 V CA -0.446 62.130 62.300 0.459 0.000 0.921 16 V CB 1.835 34.073 31.823 0.691 0.000 1.009 16 V HN 0.879 nan 8.190 nan 0.000 0.426 17 H N 7.098 126.337 119.070 0.282 0.000 2.609 17 H HA 0.495 5.050 4.556 -0.001 0.000 0.344 17 H C -1.406 174.057 175.328 0.226 0.000 1.040 17 H CA -0.628 55.556 56.048 0.226 0.000 1.216 17 H CB 1.885 31.731 29.762 0.140 0.000 1.529 17 H HN 0.770 nan 8.280 nan 0.000 0.519 18 M N 4.000 123.430 119.600 -0.284 0.000 2.311 18 M HA 0.398 4.877 4.480 -0.001 0.000 0.325 18 M C -1.000 175.032 176.300 -0.447 0.000 1.061 18 M CA -0.505 54.678 55.300 -0.195 0.000 0.957 18 M CB 1.252 33.922 32.600 0.116 0.000 1.646 18 M HN 0.806 nan 8.290 nan 0.000 0.434 19 E N 2.987 123.016 120.200 -0.286 0.000 2.151 19 E HA 0.710 5.059 4.350 -0.001 0.000 0.275 19 E C -0.594 175.760 176.600 -0.410 0.000 0.936 19 E CA -0.424 55.815 56.400 -0.268 0.000 0.777 19 E CB 1.905 31.577 29.700 -0.046 0.000 1.108 19 E HN 1.002 nan 8.360 nan 0.000 0.401 20 G N -0.184 108.126 108.800 -0.817 0.000 2.708 20 G HA2 0.636 4.595 3.960 -0.001 0.000 0.289 20 G HA3 0.636 4.595 3.960 -0.001 0.000 0.289 20 G C -0.816 173.626 174.900 -0.764 0.000 1.416 20 G CA 0.088 44.666 45.100 -0.870 0.000 0.829 20 G HN 0.973 nan 8.290 nan 0.000 0.480 21 S N -1.357 114.206 115.700 -0.229 0.000 2.536 21 S HA 0.677 5.146 4.470 -0.001 0.000 0.271 21 S C -1.465 173.230 174.600 0.159 0.000 1.134 21 S CA -0.476 57.760 58.200 0.060 0.000 0.897 21 S CB 1.866 65.067 63.200 0.002 0.000 1.094 21 S HN 0.880 nan 8.310 nan 0.000 0.473 22 V N 4.842 124.862 119.914 0.177 0.000 2.525 22 V HA 0.477 4.596 4.120 -0.001 0.000 0.299 22 V C -0.272 175.849 176.094 0.044 0.000 1.034 22 V CA -0.791 61.455 62.300 -0.090 0.000 0.863 22 V CB 1.321 32.620 31.823 -0.872 0.000 0.999 22 V HN 1.054 nan 8.190 nan 0.000 0.423 23 N N 3.882 122.641 118.700 0.099 0.000 2.710 23 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 23 N C 1.178 176.763 175.510 0.125 0.000 1.059 23 N CA 1.958 55.080 53.050 0.119 0.000 0.720 23 N CB -0.963 37.602 38.487 0.130 0.000 0.983 23 N HN 1.522 nan 8.380 nan 0.000 0.544 24 G N -1.644 107.226 108.800 0.117 0.000 2.199 24 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.254 24 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.254 24 G C -0.176 174.810 174.900 0.143 0.000 0.982 24 G CA 0.427 45.590 45.100 0.104 0.000 0.632 24 G HN 0.776 nan 8.290 nan 0.000 0.529 25 H N 2.106 121.266 119.070 0.150 0.000 2.864 25 H HA 0.427 4.983 4.556 -0.001 0.000 0.281 25 H C -0.029 175.496 175.328 0.328 0.000 1.093 25 H CA 0.162 56.347 56.048 0.227 0.000 1.453 25 H CB 0.332 30.265 29.762 0.284 0.000 1.462 25 H HN 0.532 nan 8.280 nan 0.000 0.480 26 E N 5.307 125.450 120.200 -0.096 0.000 2.301 26 E HA 0.291 4.640 4.350 -0.001 0.000 0.275 26 E C -0.632 176.047 176.600 0.133 0.000 1.030 26 E CA -0.461 55.936 56.400 -0.004 0.000 0.852 26 E CB 1.298 30.953 29.700 -0.075 0.000 1.060 26 E HN 0.478 nan 8.360 nan 0.000 0.401 27 F N -1.151 118.851 119.950 0.086 0.000 2.741 27 F HA 0.575 5.102 4.527 -0.001 0.000 0.313 27 F C -1.029 174.839 175.800 0.113 0.000 1.153 27 F CA -1.079 57.006 58.000 0.141 0.000 0.931 27 F CB 1.402 40.572 39.000 0.284 0.000 1.335 27 F HN 0.212 nan 8.300 nan 0.000 0.460 28 E N 1.291 121.643 120.200 0.254 0.000 2.340 28 E HA 0.713 5.063 4.350 -0.001 0.000 0.273 28 E C -1.563 175.211 176.600 0.290 0.000 0.891 28 E CA -0.901 55.575 56.400 0.128 0.000 0.757 28 E CB 3.428 33.202 29.700 0.124 0.000 1.231 28 E HN 0.606 nan 8.360 nan 0.000 0.439 29 I N 1.502 122.188 120.570 0.193 0.000 2.647 29 I HA 0.310 4.479 4.170 -0.001 0.000 0.295 29 I C -0.619 175.603 176.117 0.174 0.000 1.078 29 I CA -0.531 60.933 61.300 0.274 0.000 1.048 29 I CB 2.164 40.445 38.000 0.469 0.000 1.239 29 I HN 0.364 nan 8.210 nan 0.000 0.421 30 E N 3.015 123.328 120.200 0.189 0.000 2.238 30 E HA 0.773 5.123 4.350 -0.001 0.000 0.267 30 E C -0.593 176.085 176.600 0.129 0.000 0.887 30 E CA -0.797 55.719 56.400 0.194 0.000 0.769 30 E CB 2.865 32.685 29.700 0.200 0.000 1.187 30 E HN 0.781 nan 8.360 nan 0.000 0.416 31 G N 1.445 110.327 108.800 0.136 0.000 2.649 31 G HA2 0.544 4.503 3.960 -0.001 0.000 0.290 31 G HA3 0.544 4.503 3.960 -0.001 0.000 0.290 31 G C -1.413 173.518 174.900 0.051 0.000 1.426 31 G CA -0.619 44.518 45.100 0.062 0.000 0.794 31 G HN 0.349 nan 8.290 nan 0.000 0.483 32 E N -1.443 118.716 120.200 -0.069 0.000 2.317 32 E HA 0.712 5.062 4.350 -0.001 0.000 0.270 32 E C 0.068 176.354 176.600 -0.523 0.000 0.885 32 E CA -0.462 55.805 56.400 -0.221 0.000 0.760 32 E CB 2.400 32.014 29.700 -0.144 0.000 1.227 32 E HN 0.846 nan 8.360 nan 0.000 0.434 33 G N 0.436 108.576 108.800 -1.099 0.000 2.725 33 G HA2 0.734 4.693 3.960 -0.001 0.000 0.288 33 G HA3 0.734 4.693 3.960 -0.001 0.000 0.288 33 G C -1.409 172.992 174.900 -0.832 0.000 1.399 33 G CA -0.768 43.502 45.100 -1.384 0.000 0.859 33 G HN 0.562 nan 8.290 nan 0.000 0.479 34 E N -1.463 118.472 120.200 -0.443 0.000 2.407 34 E HA 0.713 5.062 4.350 -0.001 0.000 0.279 34 E C -0.402 176.148 176.600 -0.083 0.000 1.012 34 E CA -0.813 55.450 56.400 -0.229 0.000 0.800 34 E CB 1.814 31.451 29.700 -0.106 0.000 1.276 34 E HN 1.542 nan 8.360 nan 0.000 0.452 35 G N 0.550 109.338 108.800 -0.021 0.000 2.341 35 G HA2 0.408 4.367 3.960 -0.001 0.000 0.299 35 G HA3 0.408 4.367 3.960 -0.001 0.000 0.299 35 G C -1.653 173.482 174.900 0.392 0.000 1.274 35 G CA -1.118 44.119 45.100 0.229 0.000 0.853 35 G HN 0.367 nan 8.290 nan 0.000 0.493 36 R N 0.912 121.679 120.500 0.445 0.000 2.363 36 R HA 0.415 4.754 4.340 -0.001 0.000 0.297 36 R C -2.005 174.473 176.300 0.297 0.000 1.208 36 R CA -1.549 54.770 56.100 0.365 0.000 1.121 36 R CB 2.275 32.775 30.300 0.333 0.000 1.124 36 R HN 0.202 nan 8.270 nan 0.000 0.561 37 P HA -0.159 nan 4.420 nan 0.000 0.218 37 P C 0.160 177.333 177.300 -0.212 0.000 1.148 37 P CA 1.242 64.203 63.100 -0.232 0.000 0.822 37 P CB 0.175 31.519 31.700 -0.595 0.000 0.784 38 Y N -0.873 119.476 120.300 0.081 0.000 2.523 38 Y HA 0.078 4.627 4.550 -0.001 0.000 0.279 38 Y C 1.896 177.854 175.900 0.096 0.000 1.139 38 Y CA 0.579 58.728 58.100 0.082 0.000 1.296 38 Y CB -0.385 38.115 38.460 0.067 0.000 1.045 38 Y HN 0.049 nan 8.280 nan 0.000 0.538 39 E N -0.847 119.492 120.200 0.233 0.000 2.452 39 E HA 0.176 4.525 4.350 -0.001 0.000 0.197 39 E C 1.393 178.079 176.600 0.144 0.000 1.022 39 E CA 0.433 56.943 56.400 0.183 0.000 0.890 39 E CB 0.391 30.208 29.700 0.195 0.000 0.918 39 E HN 0.406 nan 8.360 nan 0.000 0.496 40 G N 2.485 111.368 108.800 0.138 0.000 2.160 40 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.244 40 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.244 40 G C 0.277 175.226 174.900 0.082 0.000 1.022 40 G CA 0.659 45.819 45.100 0.099 0.000 0.741 40 G HN 0.320 nan 8.290 nan 0.000 0.508 41 T N -2.533 112.097 114.554 0.128 0.000 2.887 41 T HA 0.802 5.152 4.350 -0.001 0.000 0.288 41 T C -0.611 174.106 174.700 0.028 0.000 1.021 41 T CA 0.178 62.296 62.100 0.030 0.000 1.000 41 T CB 2.544 71.514 68.868 0.170 0.000 1.034 41 T HN 1.371 nan 8.240 nan 0.000 0.467 42 Q N 0.112 119.811 119.800 -0.168 0.000 2.633 42 Q HA 0.673 5.012 4.340 -0.001 0.000 0.289 42 Q C -1.485 174.476 176.000 -0.065 0.000 0.940 42 Q CA -1.243 54.484 55.803 -0.127 0.000 0.785 42 Q CB 1.536 30.044 28.738 -0.384 0.000 1.467 42 Q HN 0.836 nan 8.270 nan 0.000 0.401 43 T N -1.825 112.752 114.554 0.039 0.000 2.916 43 T HA 0.939 5.288 4.350 -0.001 0.000 0.292 43 T C -0.798 173.917 174.700 0.024 0.000 1.055 43 T CA -0.383 61.780 62.100 0.104 0.000 1.009 43 T CB 1.910 70.870 68.868 0.154 0.000 1.118 43 T HN 0.988 nan 8.240 nan 0.000 0.497 44 A N 1.593 124.455 122.820 0.071 0.000 2.475 44 A HA 0.788 5.107 4.320 -0.001 0.000 0.301 44 A C -0.982 176.600 177.584 -0.003 0.000 1.059 44 A CA -1.108 50.932 52.037 0.006 0.000 0.710 44 A CB 1.437 20.572 19.000 0.224 0.000 1.288 44 A HN 0.817 nan 8.150 nan 0.000 0.408 45 K N 2.070 122.433 120.400 -0.062 0.000 2.394 45 K HA 0.585 4.905 4.320 -0.001 0.000 0.260 45 K C -1.325 175.236 176.600 -0.066 0.000 0.967 45 K CA -0.598 55.654 56.287 -0.057 0.000 0.855 45 K CB 1.551 34.016 32.500 -0.059 0.000 1.101 45 K HN 0.393 nan 8.250 nan 0.000 0.433 46 L N 2.664 123.839 121.223 -0.081 0.000 2.334 46 L HA 0.526 4.866 4.340 -0.001 0.000 0.273 46 L C -0.209 176.643 176.870 -0.030 0.000 1.013 46 L CA -0.649 54.149 54.840 -0.070 0.000 0.816 46 L CB 1.277 43.292 42.059 -0.073 0.000 1.278 46 L HN 0.562 nan 8.230 nan 0.000 0.431 47 K N 1.454 121.881 120.400 0.044 0.000 2.443 47 K HA 0.513 4.832 4.320 -0.001 0.000 0.252 47 K C -1.089 175.601 176.600 0.150 0.000 0.933 47 K CA -0.795 55.529 56.287 0.061 0.000 0.792 47 K CB 2.894 35.420 32.500 0.044 0.000 1.185 47 K HN 0.197 nan 8.250 nan 0.000 0.425 48 V N 2.912 122.927 119.914 0.169 0.000 2.479 48 V HA -0.010 4.109 4.120 -0.001 0.000 0.281 48 V C 1.296 177.494 176.094 0.173 0.000 1.031 48 V CA 0.469 62.904 62.300 0.226 0.000 1.038 48 V CB 0.683 32.635 31.823 0.214 0.000 0.981 48 V HN 1.029 nan 8.190 nan 0.000 0.478 49 T N 1.326 115.997 114.554 0.194 0.000 2.990 49 T HA 0.316 4.666 4.350 -0.001 0.000 0.250 49 T C 0.391 175.184 174.700 0.156 0.000 1.041 49 T CA -0.085 62.108 62.100 0.155 0.000 1.010 49 T CB 0.305 69.269 68.868 0.160 0.000 1.003 49 T HN 0.543 nan 8.240 nan 0.000 0.499 50 K N 0.071 120.586 120.400 0.192 0.000 2.527 50 K HA 0.542 4.862 4.320 -0.001 0.000 0.260 50 K C 0.194 176.937 176.600 0.238 0.000 0.937 50 K CA -0.603 55.788 56.287 0.174 0.000 0.826 50 K CB 2.051 34.637 32.500 0.144 0.000 1.359 50 K HN 0.104 nan 8.250 nan 0.000 0.434 51 G N 0.775 109.697 108.800 0.202 0.000 2.143 51 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.249 51 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.249 51 G C 0.302 175.414 174.900 0.353 0.000 0.981 51 G CA -0.036 45.231 45.100 0.279 0.000 0.665 51 G HN 0.840 nan 8.290 nan 0.000 0.528 52 G N 0.122 109.050 108.800 0.214 0.000 2.477 52 G HA2 0.733 4.693 3.960 -0.001 0.000 0.304 52 G HA3 0.733 4.693 3.960 -0.001 0.000 0.304 52 G C -1.189 173.769 174.900 0.097 0.000 1.175 52 G CA -0.438 44.745 45.100 0.137 0.000 0.907 52 G HN 0.343 nan 8.290 nan 0.000 0.509 53 P HA 0.257 nan 4.420 nan 0.000 0.277 53 P C -0.240 176.986 177.300 -0.123 0.000 1.240 53 P CA -0.435 62.652 63.100 -0.021 0.000 0.798 53 P CB 1.295 32.976 31.700 -0.032 0.000 0.979 54 L N 4.027 125.096 121.223 -0.257 0.000 2.410 54 L HA 0.139 4.478 4.340 -0.001 0.000 0.273 54 L C -1.252 175.225 176.870 -0.655 0.000 1.152 54 L CA -1.361 53.105 54.840 -0.622 0.000 0.855 54 L CB 0.295 41.728 42.059 -1.043 0.000 1.129 54 L HN 0.305 nan 8.230 nan 0.000 0.463 55 P HA 0.108 nan 4.420 nan 0.000 0.244 55 P C -0.872 176.292 177.300 -0.227 0.000 1.632 55 P CA 0.119 63.007 63.100 -0.354 0.000 0.944 55 P CB -0.282 31.252 31.700 -0.277 0.000 1.569 56 F N -2.809 116.966 119.950 -0.291 0.000 2.715 56 F HA 0.783 5.308 4.527 -0.002 0.000 0.318 56 F C -0.867 174.738 175.800 -0.325 0.000 1.141 56 F CA -2.292 55.517 58.000 -0.319 0.000 0.950 56 F CB 0.345 39.127 39.000 -0.365 0.000 1.374 56 F HN -0.186 nan 8.300 nan 0.000 0.477 57 A N 2.377 125.122 122.820 -0.125 0.000 2.524 57 A HA 0.060 4.379 4.320 -0.001 0.000 0.250 57 A C 0.757 178.276 177.584 -0.110 0.000 1.078 57 A CA -0.156 51.749 52.037 -0.220 0.000 0.761 57 A CB -0.363 18.493 19.000 -0.240 0.000 1.012 57 A HN 1.053 nan 8.150 nan 0.000 0.500 58 W N 2.762 123.821 121.300 -0.402 0.000 2.342 58 W HA -0.180 4.479 4.660 -0.002 0.000 0.297 58 W C 0.385 176.923 176.519 0.031 0.000 1.213 58 W CA 2.095 59.325 57.345 -0.193 0.000 1.251 58 W CB -0.110 29.198 29.460 -0.253 0.000 1.136 58 W HN 0.836 nan 8.180 nan 0.000 0.526 59 D N 1.127 121.571 120.400 0.073 0.000 2.271 59 D HA -0.226 4.414 4.640 -0.001 0.000 0.207 59 D C 1.961 178.415 176.300 0.257 0.000 0.983 59 D CA 2.018 56.093 54.000 0.125 0.000 0.878 59 D CB -0.589 40.092 40.800 -0.198 0.000 0.920 59 D HN 0.516 nan 8.370 nan 0.000 0.479 60 I N -2.548 118.098 120.570 0.128 0.000 2.928 60 I HA -0.071 4.098 4.170 -0.001 0.000 0.266 60 I C 1.805 178.028 176.117 0.178 0.000 1.234 60 I CA 0.681 62.151 61.300 0.284 0.000 1.483 60 I CB -0.197 37.835 38.000 0.054 0.000 1.097 60 I HN -0.108 nan 8.210 nan 0.000 0.455 61 L N 1.124 122.315 121.223 -0.054 0.000 2.354 61 L HA 0.028 4.367 4.340 -0.001 0.000 0.212 61 L C 2.886 179.638 176.870 -0.198 0.000 1.091 61 L CA 0.911 55.613 54.840 -0.230 0.000 0.828 61 L CB -0.524 41.233 42.059 -0.502 0.000 0.973 61 L HN 0.376 nan 8.230 nan 0.000 0.461 62 S N 0.718 116.422 115.700 0.007 0.000 2.383 62 S HA -0.081 4.388 4.470 -0.001 0.000 0.229 62 S C -0.669 174.074 174.600 0.239 0.000 1.030 62 S CA 0.901 59.315 58.200 0.357 0.000 1.002 62 S CB -1.784 61.767 63.200 0.584 0.000 0.829 62 S HN 0.238 nan 8.310 nan 0.000 0.467 63 P HA 0.106 nan 4.420 nan 0.000 0.242 63 P C 0.768 178.001 177.300 -0.113 0.000 1.197 63 P CA 0.594 63.628 63.100 -0.110 0.000 0.765 63 P CB -0.062 31.436 31.700 -0.337 0.000 0.936 64 Q N -1.605 118.112 119.800 -0.138 0.000 2.356 64 Q HA 0.183 4.522 4.340 -0.001 0.000 0.205 64 Q C 0.569 176.479 176.000 -0.150 0.000 0.901 64 Q CA 0.250 56.004 55.803 -0.082 0.000 0.938 64 Q CB -0.229 28.382 28.738 -0.212 0.000 1.081 64 Q HN 0.332 nan 8.270 nan 0.000 0.517 70 K N 0.864 121.253 120.400 -0.018 0.000 2.487 70 K HA 0.237 4.556 4.320 -0.001 0.000 0.192 70 K C 1.820 178.387 176.600 -0.055 0.000 1.027 70 K CA 0.747 56.984 56.287 -0.083 0.000 1.054 70 K CB -0.064 32.262 32.500 -0.290 0.000 0.824 70 K HN 0.587 nan 8.250 nan 0.000 0.510 71 A N 0.288 123.114 122.820 0.010 0.000 2.172 71 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 71 A C 0.520 177.953 177.584 -0.251 0.000 1.154 71 A CA 0.840 52.772 52.037 -0.176 0.000 0.701 71 A CB -0.363 18.298 19.000 -0.565 0.000 0.789 71 A HN 0.224 nan 8.150 nan 0.000 0.465 72 Y N -0.321 119.910 120.300 -0.115 0.000 2.839 72 Y HA 0.427 4.977 4.550 -0.001 0.000 0.361 72 Y C -0.176 175.689 175.900 -0.058 0.000 1.008 72 Y CA -0.701 57.358 58.100 -0.068 0.000 1.534 72 Y CB 0.098 38.551 38.460 -0.013 0.000 1.395 72 Y HN -0.049 nan 8.280 nan 0.000 0.534 73 V N 1.263 121.215 119.914 0.064 0.000 2.398 73 V HA 0.221 4.340 4.120 -0.001 0.000 0.286 73 V C 0.102 176.248 176.094 0.087 0.000 1.026 73 V CA -1.582 60.745 62.300 0.046 0.000 0.868 73 V CB 1.764 33.610 31.823 0.038 0.000 0.982 73 V HN 0.261 nan 8.190 nan 0.000 0.443 74 K N 3.660 124.072 120.400 0.020 0.000 2.416 74 K HA 0.220 4.539 4.320 -0.001 0.000 0.283 74 K C -0.853 175.714 176.600 -0.056 0.000 1.037 74 K CA -0.054 56.260 56.287 0.045 0.000 0.995 74 K CB 0.153 32.680 32.500 0.045 0.000 0.938 74 K HN 0.765 nan 8.250 nan 0.000 0.475 75 H N 3.860 122.924 119.070 -0.010 0.000 2.489 75 H HA 0.319 4.875 4.556 -0.001 0.000 0.343 75 H C -2.215 173.087 175.328 -0.044 0.000 1.086 75 H CA -1.723 54.288 56.048 -0.062 0.000 1.198 75 H CB 1.374 31.076 29.762 -0.101 0.000 1.490 75 H HN 0.592 nan 8.280 nan 0.000 0.504 76 P HA -0.000 nan 4.420 nan 0.000 0.266 76 P C 0.314 177.649 177.300 0.057 0.000 1.193 76 P CA 0.042 63.153 63.100 0.018 0.000 0.770 76 P CB 0.772 32.438 31.700 -0.055 0.000 0.836 77 A N 2.876 125.739 122.820 0.072 0.000 2.024 77 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 77 A C 1.316 178.926 177.584 0.042 0.000 1.164 77 A CA 1.881 53.953 52.037 0.058 0.000 0.643 77 A CB -0.904 18.127 19.000 0.052 0.000 0.806 77 A HN 0.673 nan 8.150 nan 0.000 0.451 78 D N -0.904 119.532 120.400 0.061 0.000 2.358 78 D HA 0.180 4.819 4.640 -0.001 0.000 0.224 78 D C 0.039 176.349 176.300 0.018 0.000 1.123 78 D CA -0.093 53.935 54.000 0.048 0.000 0.833 78 D CB -0.381 40.461 40.800 0.070 0.000 0.946 78 D HN 0.429 nan 8.370 nan 0.000 0.505 79 I N 1.206 121.755 120.570 -0.036 0.000 2.390 79 I HA 0.250 4.420 4.170 -0.001 0.000 0.283 79 I C -2.442 173.581 176.117 -0.157 0.000 1.016 79 I CA -2.359 58.845 61.300 -0.160 0.000 1.151 79 I CB 1.802 39.584 38.000 -0.363 0.000 1.293 79 I HN -0.399 nan 8.210 nan 0.000 0.458 80 P HA -0.059 nan 4.420 nan 0.000 0.263 80 P C -0.427 176.730 177.300 -0.238 0.000 1.195 80 P CA 0.047 63.071 63.100 -0.126 0.000 0.762 80 P CB 0.464 32.126 31.700 -0.064 0.000 0.799 81 D N 2.778 123.007 120.400 -0.285 0.000 2.631 81 D HA -0.008 4.631 4.640 -0.001 0.000 0.227 81 D C 0.959 177.098 176.300 -0.268 0.000 1.146 81 D CA -0.444 53.235 54.000 -0.534 0.000 1.009 81 D CB -0.527 39.964 40.800 -0.515 0.000 1.057 81 D HN 0.300 nan 8.370 nan 0.000 0.509 82 Y N 2.179 122.290 120.300 -0.316 0.000 2.096 82 Y HA -0.286 4.263 4.550 -0.001 0.000 0.278 82 Y C 1.599 177.341 175.900 -0.263 0.000 1.192 82 Y CA 1.873 59.838 58.100 -0.226 0.000 1.143 82 Y CB -0.079 38.267 38.460 -0.191 0.000 0.963 82 Y HN 0.339 nan 8.280 nan 0.000 0.505 83 L N -0.437 120.561 121.223 -0.375 0.000 2.179 83 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 83 L C 2.414 179.141 176.870 -0.238 0.000 1.096 83 L CA 1.223 55.688 54.840 -0.625 0.000 0.779 83 L CB -0.487 41.047 42.059 -0.876 0.000 0.922 83 L HN 0.118 nan 8.230 nan 0.000 0.443 84 K N 0.429 120.757 120.400 -0.119 0.000 2.057 84 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 84 K C 2.036 178.717 176.600 0.135 0.000 1.049 84 K CA 1.120 57.466 56.287 0.098 0.000 0.931 84 K CB -0.156 32.314 32.500 -0.050 0.000 0.714 84 K HN 0.249 nan 8.250 nan 0.000 0.440 85 L N 1.304 122.502 121.223 -0.042 0.000 2.362 85 L HA -0.132 4.207 4.340 -0.001 0.000 0.219 85 L C 2.390 179.206 176.870 -0.090 0.000 1.134 85 L CA 0.878 55.696 54.840 -0.036 0.000 0.807 85 L CB -0.456 41.563 42.059 -0.067 0.000 0.927 85 L HN 0.246 nan 8.230 nan 0.000 0.447 86 S N -0.701 114.857 115.700 -0.237 0.000 2.481 86 S HA -0.048 4.421 4.470 -0.001 0.000 0.231 86 S C 0.670 175.070 174.600 -0.333 0.000 0.996 86 S CA 0.017 58.000 58.200 -0.361 0.000 0.942 86 S CB -0.487 62.398 63.200 -0.526 0.000 0.768 86 S HN 0.141 nan 8.310 nan 0.000 0.520 87 F N 2.633 122.619 119.950 0.061 0.000 2.382 87 F HA 0.373 4.899 4.527 -0.001 0.000 0.331 87 F C -0.955 174.880 175.800 0.059 0.000 1.121 87 F CA -2.168 55.895 58.000 0.105 0.000 1.183 87 F CB 0.658 39.765 39.000 0.178 0.000 1.207 87 F HN -0.054 nan 8.300 nan 0.000 0.555 88 P HA -0.049 nan 4.420 nan 0.000 0.231 88 P C 0.660 178.104 177.300 0.239 0.000 1.168 88 P CA 1.019 64.304 63.100 0.309 0.000 0.779 88 P CB 0.240 32.038 31.700 0.164 0.000 0.844 89 E N 0.360 120.597 120.200 0.062 0.000 2.051 89 E HA 0.095 4.444 4.350 -0.001 0.000 0.192 89 E C 1.483 178.022 176.600 -0.102 0.000 0.991 89 E CA 1.487 57.883 56.400 -0.008 0.000 0.799 89 E CB -0.831 28.846 29.700 -0.038 0.000 0.748 89 E HN 0.323 nan 8.360 nan 0.000 0.449 90 G N -0.488 108.072 108.800 -0.400 0.000 2.508 90 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.220 90 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.220 90 G C -0.523 174.202 174.900 -0.291 0.000 1.287 90 G CA -0.412 44.227 45.100 -0.767 0.000 0.916 90 G HN 0.464 nan 8.290 nan 0.000 0.574 91 F N -1.750 118.009 119.950 -0.319 0.000 2.741 91 F HA 0.892 5.418 4.527 -0.001 0.000 0.313 91 F C -0.707 175.070 175.800 -0.038 0.000 1.153 91 F CA -1.347 56.550 58.000 -0.171 0.000 0.931 91 F CB 1.199 40.087 39.000 -0.188 0.000 1.335 91 F HN 0.649 nan 8.300 nan 0.000 0.460 92 K N 1.452 121.950 120.400 0.162 0.000 2.340 92 K HA 0.534 4.853 4.320 -0.001 0.000 0.244 92 K C -1.685 175.090 176.600 0.293 0.000 0.973 92 K CA -0.797 55.509 56.287 0.032 0.000 0.828 92 K CB 2.705 35.185 32.500 -0.033 0.000 1.226 92 K HN 0.831 nan 8.250 nan 0.000 0.437 93 W N -0.735 120.563 121.300 -0.002 0.000 3.107 93 W HA 0.689 5.348 4.660 -0.002 0.000 0.331 93 W C -1.237 175.183 176.519 -0.165 0.000 1.204 93 W CA -0.724 56.568 57.345 -0.089 0.000 1.184 93 W CB 0.867 30.272 29.460 -0.092 0.000 1.421 93 W HN 0.672 nan 8.180 nan 0.000 0.544 94 E N 2.062 122.332 120.200 0.117 0.000 2.263 94 E HA 0.604 4.954 4.350 -0.001 0.000 0.268 94 E C -1.637 174.994 176.600 0.052 0.000 0.884 94 E CA -1.265 55.148 56.400 0.020 0.000 0.766 94 E CB 2.881 32.553 29.700 -0.046 0.000 1.196 94 E HN 0.572 nan 8.360 nan 0.000 0.416 95 R N 0.993 121.551 120.500 0.096 0.000 2.744 95 R HA 0.757 5.097 4.340 -0.001 0.000 0.279 95 R C -1.618 174.685 176.300 0.004 0.000 0.977 95 R CA -0.586 55.544 56.100 0.050 0.000 0.906 95 R CB 2.153 32.560 30.300 0.178 0.000 1.197 95 R HN 0.425 nan 8.270 nan 0.000 0.463 96 V N 5.210 125.100 119.914 -0.041 0.000 2.487 96 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 96 V C -0.365 175.677 176.094 -0.086 0.000 1.028 96 V CA -0.659 61.613 62.300 -0.047 0.000 0.860 96 V CB 1.773 33.564 31.823 -0.053 0.000 0.991 96 V HN 0.763 nan 8.190 nan 0.000 0.427 97 M N 4.619 124.169 119.600 -0.082 0.000 2.125 97 M HA 0.507 4.986 4.480 -0.001 0.000 0.321 97 M C -0.708 175.461 176.300 -0.219 0.000 0.983 97 M CA -0.401 54.768 55.300 -0.218 0.000 0.934 97 M CB 1.507 33.955 32.600 -0.253 0.000 1.542 97 M HN 0.443 nan 8.290 nan 0.000 0.424 98 N N 3.179 121.720 118.700 -0.265 0.000 2.457 98 N HA 0.446 5.185 4.740 -0.001 0.000 0.250 98 N C -1.369 173.983 175.510 -0.262 0.000 0.982 98 N CA -0.022 52.926 53.050 -0.170 0.000 0.941 98 N CB 0.905 39.324 38.487 -0.114 0.000 1.120 98 N HN 0.417 nan 8.380 nan 0.000 0.505 99 F N 0.711 120.607 119.950 -0.090 0.000 2.371 99 F HA 0.142 4.669 4.527 -0.000 0.000 0.329 99 F C 2.118 177.835 175.800 -0.138 0.000 1.107 99 F CA -0.635 57.263 58.000 -0.170 0.000 1.137 99 F CB 1.014 39.947 39.000 -0.112 0.000 1.214 99 F HN 0.479 nan 8.300 nan 0.000 0.536 100 E N -0.192 120.004 120.200 -0.006 0.000 2.268 100 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 100 E C 0.464 177.138 176.600 0.123 0.000 0.995 100 E CA 1.427 57.851 56.400 0.039 0.000 0.836 100 E CB -0.400 29.322 29.700 0.036 0.000 0.763 100 E HN 0.675 nan 8.360 nan 0.000 0.491 101 D N -0.360 120.180 120.400 0.234 0.000 2.358 101 D HA 0.130 4.769 4.640 -0.001 0.000 0.224 101 D C 1.225 177.593 176.300 0.114 0.000 1.123 101 D CA 0.282 54.404 54.000 0.202 0.000 0.833 101 D CB 0.482 41.458 40.800 0.293 0.000 0.946 101 D HN 0.327 nan 8.370 nan 0.000 0.505 102 G N -0.650 108.194 108.800 0.073 0.000 2.175 102 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.244 102 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.244 102 G C 0.703 175.531 174.900 -0.120 0.000 0.982 102 G CA -0.101 44.992 45.100 -0.011 0.000 0.641 102 G HN 0.779 nan 8.290 nan 0.000 0.527 103 G N -0.714 107.966 108.800 -0.200 0.000 2.491 103 G HA2 0.561 4.520 3.960 -0.001 0.000 0.238 103 G HA3 0.561 4.520 3.960 -0.001 0.000 0.238 103 G C -0.244 174.410 174.900 -0.409 0.000 1.277 103 G CA 0.577 45.160 45.100 -0.863 0.000 0.851 103 G HN 1.116 nan 8.290 nan 0.000 0.573 104 V N 1.672 121.288 119.914 -0.498 0.000 2.638 104 V HA 0.447 4.566 4.120 -0.001 0.000 0.306 104 V C -0.404 175.732 176.094 0.070 0.000 1.052 104 V CA -0.677 61.576 62.300 -0.078 0.000 0.885 104 V CB 2.031 33.800 31.823 -0.091 0.000 0.999 104 V HN 0.569 nan 8.190 nan 0.000 0.424 105 V N 3.743 123.801 119.914 0.239 0.000 2.487 105 V HA 0.674 4.793 4.120 -0.001 0.000 0.298 105 V C 0.130 176.290 176.094 0.109 0.000 1.028 105 V CA -0.347 62.094 62.300 0.235 0.000 0.860 105 V CB 2.302 34.362 31.823 0.396 0.000 0.991 105 V HN 1.047 nan 8.190 nan 0.000 0.427 106 T N 2.177 116.766 114.554 0.058 0.000 2.885 106 T HA 0.882 5.231 4.350 -0.001 0.000 0.285 106 T C -0.841 173.858 174.700 -0.000 0.000 1.019 106 T CA -0.734 61.377 62.100 0.018 0.000 1.010 106 T CB 1.914 70.776 68.868 -0.010 0.000 1.022 106 T HN 0.365 nan 8.240 nan 0.000 0.466 107 V N 2.075 121.980 119.914 -0.015 0.000 2.888 107 V HA 0.789 4.909 4.120 -0.001 0.000 0.309 107 V C 0.085 176.059 176.094 -0.200 0.000 1.114 107 V CA -0.913 61.333 62.300 -0.090 0.000 0.940 107 V CB 2.050 33.872 31.823 -0.001 0.000 1.021 107 V HN 1.319 nan 8.190 nan 0.000 0.426 108 T N 0.693 115.054 114.554 -0.322 0.000 2.907 108 T HA 0.810 5.159 4.350 -0.001 0.000 0.292 108 T C -1.025 173.287 174.700 -0.648 0.000 1.043 108 T CA -0.699 61.152 62.100 -0.416 0.000 1.003 108 T CB 2.532 71.252 68.868 -0.247 0.000 1.084 108 T HN 0.680 nan 8.240 nan 0.000 0.483 109 Q N 1.077 120.385 119.800 -0.820 0.000 2.340 109 Q HA 0.293 4.633 4.340 -0.001 0.000 0.276 109 Q C -2.211 173.422 176.000 -0.610 0.000 1.048 109 Q CA -0.453 54.793 55.803 -0.928 0.000 0.832 109 Q CB 2.851 30.401 28.738 -1.979 0.000 1.373 109 Q HN 0.976 nan 8.270 nan 0.000 0.409 110 D N 1.321 121.490 120.400 -0.385 0.000 2.375 110 D HA 0.455 5.094 4.640 -0.001 0.000 0.247 110 D C -1.271 174.907 176.300 -0.203 0.000 1.061 110 D CA -0.162 53.683 54.000 -0.258 0.000 0.834 110 D CB 1.589 42.307 40.800 -0.137 0.000 1.247 110 D HN 0.366 nan 8.370 nan 0.000 0.489 111 S N 1.565 117.083 115.700 -0.303 0.000 2.498 111 S HA 0.503 4.972 4.470 -0.001 0.000 0.317 111 S C -0.337 174.297 174.600 0.056 0.000 1.090 111 S CA -0.703 57.414 58.200 -0.139 0.000 1.089 111 S CB 1.460 64.250 63.200 -0.685 0.000 0.997 111 S HN 0.561 nan 8.310 nan 0.000 0.470 112 S N 2.432 118.310 115.700 0.296 0.000 2.704 112 S HA 0.849 5.318 4.470 -0.001 0.000 0.296 112 S C -1.294 173.609 174.600 0.506 0.000 1.138 112 S CA -0.915 57.501 58.200 0.361 0.000 0.875 112 S CB 1.241 64.545 63.200 0.174 0.000 1.151 112 S HN 0.467 nan 8.310 nan 0.000 0.500 113 L N 1.326 122.786 121.223 0.395 0.000 2.376 113 L HA 0.740 5.080 4.340 -0.001 0.000 0.275 113 L C -0.764 176.161 176.870 0.091 0.000 0.987 113 L CA -0.003 54.951 54.840 0.191 0.000 0.828 113 L CB 1.821 43.991 42.059 0.185 0.000 1.249 113 L HN 0.887 nan 8.230 nan 0.000 0.409 114 Q N 3.295 123.110 119.800 0.024 0.000 2.285 114 Q HA 0.449 4.788 4.340 -0.001 0.000 0.269 114 Q C -0.828 175.161 176.000 -0.018 0.000 1.030 114 Q CA -0.305 55.508 55.803 0.017 0.000 0.788 114 Q CB 1.644 30.402 28.738 0.034 0.000 1.266 114 Q HN 0.866 nan 8.270 nan 0.000 0.438 115 D N 2.677 123.067 120.400 -0.017 0.000 2.751 115 D HA -0.237 4.402 4.640 -0.001 0.000 0.233 115 D C 0.858 177.127 176.300 -0.051 0.000 1.149 115 D CA 2.354 56.339 54.000 -0.024 0.000 0.682 115 D CB -1.361 39.431 40.800 -0.012 0.000 1.068 115 D HN 1.628 nan 8.370 nan 0.000 0.429 116 G N -0.797 107.952 108.800 -0.086 0.000 2.176 116 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.253 116 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.253 116 G C 0.052 174.818 174.900 -0.224 0.000 0.979 116 G CA 0.497 45.516 45.100 -0.135 0.000 0.641 116 G HN 0.496 nan 8.290 nan 0.000 0.530 117 E N -0.717 119.358 120.200 -0.208 0.000 2.288 117 E HA 0.581 4.930 4.350 -0.001 0.000 0.268 117 E C -0.533 175.928 176.600 -0.231 0.000 0.885 117 E CA -1.053 55.208 56.400 -0.232 0.000 0.767 117 E CB 1.346 30.995 29.700 -0.086 0.000 1.220 117 E HN 0.142 nan 8.360 nan 0.000 0.427 118 F N 1.773 121.670 119.950 -0.087 0.000 2.518 118 F HA 0.133 4.660 4.527 -0.001 0.000 0.359 118 F C 0.547 176.239 175.800 -0.181 0.000 1.118 118 F CA -0.249 57.669 58.000 -0.138 0.000 1.287 118 F CB 0.495 39.375 39.000 -0.199 0.000 1.132 118 F HN 0.131 nan 8.300 nan 0.000 0.587 119 I N 4.028 124.673 120.570 0.125 0.000 2.418 119 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 119 I C -0.924 175.323 176.117 0.216 0.000 1.008 119 I CA -1.097 60.255 61.300 0.087 0.000 1.104 119 I CB 1.126 39.194 38.000 0.113 0.000 1.264 119 I HN 0.372 nan 8.210 nan 0.000 0.438 120 Y N 4.300 124.699 120.300 0.164 0.000 2.341 120 Y HA 0.513 5.062 4.550 -0.001 0.000 0.338 120 Y C 0.286 176.240 175.900 0.090 0.000 0.965 120 Y CA -1.693 56.455 58.100 0.080 0.000 1.108 120 Y CB 1.699 40.213 38.460 0.089 0.000 1.180 120 Y HN 0.432 nan 8.280 nan 0.000 0.458 121 K N 2.596 123.091 120.400 0.158 0.000 2.394 121 K HA 0.745 5.065 4.320 -0.001 0.000 0.260 121 K C -1.827 174.749 176.600 -0.040 0.000 0.967 121 K CA -0.413 55.937 56.287 0.104 0.000 0.855 121 K CB 1.005 33.539 32.500 0.057 0.000 1.101 121 K HN 0.456 nan 8.250 nan 0.000 0.433 122 V N 4.125 124.023 119.914 -0.026 0.000 2.555 122 V HA 0.488 4.607 4.120 -0.001 0.000 0.302 122 V C -0.723 175.282 176.094 -0.147 0.000 1.038 122 V CA -0.932 61.259 62.300 -0.183 0.000 0.887 122 V CB 1.803 33.523 31.823 -0.172 0.000 0.991 122 V HN 0.691 nan 8.190 nan 0.000 0.434 123 K N 4.370 124.648 120.400 -0.204 0.000 2.376 123 K HA 0.740 5.060 4.320 -0.001 0.000 0.257 123 K C -1.361 175.141 176.600 -0.164 0.000 0.939 123 K CA -0.542 55.647 56.287 -0.162 0.000 0.809 123 K CB 2.638 35.057 32.500 -0.136 0.000 1.121 123 K HN 0.572 nan 8.250 nan 0.000 0.425 124 L N 2.486 123.623 121.223 -0.143 0.000 2.408 124 L HA 0.553 4.892 4.340 -0.001 0.000 0.268 124 L C -1.333 175.501 176.870 -0.061 0.000 0.986 124 L CA -0.640 54.150 54.840 -0.085 0.000 0.820 124 L CB 1.730 43.768 42.059 -0.036 0.000 1.303 124 L HN 0.631 nan 8.230 nan 0.000 0.411 125 R N 3.528 124.018 120.500 -0.016 0.000 2.483 125 R HA 0.647 4.986 4.340 -0.001 0.000 0.303 125 R C -1.074 175.258 176.300 0.053 0.000 0.987 125 R CA -0.491 55.611 56.100 0.003 0.000 0.881 125 R CB 1.773 32.064 30.300 -0.015 0.000 1.177 125 R HN 0.823 nan 8.270 nan 0.000 0.451 126 G N 2.012 110.863 108.800 0.085 0.000 2.415 126 G HA2 0.535 4.494 3.960 -0.001 0.000 0.327 126 G HA3 0.535 4.494 3.960 -0.001 0.000 0.327 126 G C -0.711 174.274 174.900 0.143 0.000 1.182 126 G CA -0.376 44.839 45.100 0.191 0.000 0.924 126 G HN 0.600 nan 8.290 nan 0.000 0.470 127 T N -0.952 113.621 114.554 0.032 0.000 2.864 127 T HA 0.492 4.841 4.350 -0.001 0.000 0.299 127 T C 0.229 174.797 174.700 -0.219 0.000 1.166 127 T CA -0.748 61.333 62.100 -0.032 0.000 1.007 127 T CB 1.774 70.621 68.868 -0.035 0.000 1.219 127 T HN 0.681 nan 8.240 nan 0.000 0.506 128 N N -0.757 117.877 118.700 -0.110 0.000 2.741 128 N HA -0.154 4.586 4.740 -0.001 0.000 0.250 128 N C -1.098 174.296 175.510 -0.193 0.000 1.115 128 N CA 0.353 53.325 53.050 -0.130 0.000 0.724 128 N CB -1.838 36.563 38.487 -0.143 0.000 1.090 128 N HN 0.659 nan 8.380 nan 0.000 0.558 129 F N 0.574 120.512 119.950 -0.019 0.000 2.456 129 F HA 0.313 4.839 4.527 -0.002 0.000 0.358 129 F C -1.248 174.535 175.800 -0.028 0.000 1.095 129 F CA -1.571 56.407 58.000 -0.035 0.000 1.216 129 F CB 0.557 39.501 39.000 -0.094 0.000 1.125 129 F HN -0.023 nan 8.300 nan 0.000 0.549 130 P HA -0.019 nan 4.420 nan 0.000 0.266 130 P C 0.428 177.763 177.300 0.058 0.000 1.195 130 P CA 0.150 63.295 63.100 0.075 0.000 0.768 130 P CB 0.796 32.529 31.700 0.054 0.000 0.838 131 S N 1.037 116.759 115.700 0.037 0.000 2.423 131 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 131 S C 1.032 175.628 174.600 -0.007 0.000 1.014 131 S CA 1.299 59.510 58.200 0.020 0.000 0.965 131 S CB -0.707 62.504 63.200 0.019 0.000 0.785 131 S HN 0.549 nan 8.310 nan 0.000 0.495 132 D N 1.084 121.477 120.400 -0.011 0.000 2.368 132 D HA 0.291 4.931 4.640 -0.001 0.000 0.218 132 D C 0.842 177.110 176.300 -0.054 0.000 1.112 132 D CA -0.035 53.947 54.000 -0.030 0.000 0.834 132 D CB -0.520 40.268 40.800 -0.020 0.000 0.953 132 D HN 0.426 nan 8.370 nan 0.000 0.505 133 G N 1.302 110.066 108.800 -0.060 0.000 2.580 133 G HA2 0.342 4.302 3.960 -0.001 0.000 0.278 133 G HA3 0.342 4.302 3.960 -0.001 0.000 0.278 133 G C -1.491 173.278 174.900 -0.218 0.000 1.212 133 G CA -1.194 43.835 45.100 -0.119 0.000 0.939 133 G HN -0.112 nan 8.290 nan 0.000 0.513 134 P HA -0.034 nan 4.420 nan 0.000 0.229 134 P C 1.765 178.813 177.300 -0.420 0.000 1.160 134 P CA 0.318 63.170 63.100 -0.413 0.000 0.777 134 P CB 0.261 31.623 31.700 -0.563 0.000 0.814 135 V N 0.125 119.752 119.914 -0.478 0.000 2.302 135 V HA -0.165 3.954 4.120 -0.001 0.000 0.243 135 V C 2.599 178.508 176.094 -0.309 0.000 1.036 135 V CA 1.649 63.664 62.300 -0.474 0.000 1.020 135 V CB -1.023 30.297 31.823 -0.838 0.000 0.657 135 V HN 0.012 nan 8.190 nan 0.000 0.453 136 M N -0.517 118.944 119.600 -0.231 0.000 2.296 136 M HA -0.049 4.430 4.480 -0.001 0.000 0.265 136 M C 1.857 178.085 176.300 -0.120 0.000 1.064 136 M CA 1.269 56.497 55.300 -0.121 0.000 1.109 136 M CB -0.978 31.590 32.600 -0.054 0.000 1.396 136 M HN 0.335 nan 8.290 nan 0.000 0.430 137 Q N 0.503 120.216 119.800 -0.146 0.000 2.360 137 Q HA 0.110 4.449 4.340 -0.001 0.000 0.202 137 Q C -0.057 175.851 176.000 -0.153 0.000 0.915 137 Q CA 0.034 55.759 55.803 -0.129 0.000 0.943 137 Q CB 0.247 28.916 28.738 -0.115 0.000 1.064 137 Q HN 0.466 nan 8.270 nan 0.000 0.511 138 K N 0.682 120.965 120.400 -0.195 0.000 3.150 138 K HA -0.184 4.135 4.320 -0.001 0.000 0.267 138 K C 0.128 176.613 176.600 -0.192 0.000 1.028 138 K CA 0.443 56.599 56.287 -0.219 0.000 0.753 138 K CB -0.896 31.475 32.500 -0.215 0.000 1.288 138 K HN 0.151 nan 8.250 nan 0.000 0.473 139 K N 0.403 120.682 120.400 -0.202 0.000 2.397 139 K HA 0.011 4.330 4.320 -0.001 0.000 0.202 139 K C 0.742 177.236 176.600 -0.178 0.000 1.022 139 K CA 0.465 56.649 56.287 -0.171 0.000 1.141 139 K CB 0.615 33.014 32.500 -0.168 0.000 0.857 139 K HN 0.460 nan 8.250 nan 0.000 0.514 140 T N -1.803 112.627 114.554 -0.206 0.000 2.934 140 T HA 0.426 4.776 4.350 -0.001 0.000 0.283 140 T C 0.569 175.174 174.700 -0.159 0.000 1.005 140 T CA -0.762 61.219 62.100 -0.198 0.000 1.041 140 T CB 1.249 69.968 68.868 -0.249 0.000 1.042 140 T HN -0.119 nan 8.240 nan 0.000 0.505 141 M N 1.392 120.911 119.600 -0.135 0.000 3.320 141 M HA 0.370 4.850 4.480 -0.001 0.000 0.414 141 M C 0.619 176.894 176.300 -0.043 0.000 1.553 141 M CA -0.178 55.081 55.300 -0.069 0.000 0.742 141 M CB 0.086 32.660 32.600 -0.044 0.000 1.434 141 M HN 1.300 nan 8.290 nan 0.000 0.505 142 G N 0.558 109.298 108.800 -0.100 0.000 2.690 142 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 142 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 142 G C -1.449 173.403 174.900 -0.079 0.000 1.277 142 G CA -1.127 43.951 45.100 -0.037 0.000 0.799 142 G HN 0.495 nan 8.290 nan 0.000 0.613 143 W N 1.243 122.636 121.300 0.156 0.000 2.261 143 W HA 0.534 5.194 4.660 0.001 0.000 0.323 143 W C 1.037 177.638 176.519 0.137 0.000 1.243 143 W CA -0.519 56.915 57.345 0.149 0.000 1.210 143 W CB 0.718 30.254 29.460 0.127 0.000 1.149 143 W HN 0.512 nan 8.180 nan 0.000 0.562 144 E N 1.566 122.003 120.200 0.395 0.000 2.408 144 E HA 0.219 4.569 4.350 -0.001 0.000 0.259 144 E C 0.251 176.988 176.600 0.227 0.000 1.110 144 E CA -0.124 56.438 56.400 0.270 0.000 0.929 144 E CB 0.443 30.265 29.700 0.204 0.000 0.971 144 E HN 0.511 nan 8.360 nan 0.000 0.438 145 A N 1.943 124.853 122.820 0.151 0.000 2.561 145 A HA 0.149 4.468 4.320 -0.001 0.000 0.234 145 A C 0.053 177.671 177.584 0.057 0.000 1.055 145 A CA 0.170 52.265 52.037 0.096 0.000 0.756 145 A CB -0.011 19.033 19.000 0.073 0.000 0.986 145 A HN 0.498 nan 8.150 nan 0.000 0.505 146 S N 0.856 116.560 115.700 0.007 0.000 2.568 146 S HA 0.671 5.141 4.470 -0.001 0.000 0.302 146 S C -0.210 174.354 174.600 -0.060 0.000 1.082 146 S CA -0.562 57.615 58.200 -0.039 0.000 1.009 146 S CB 1.774 64.910 63.200 -0.106 0.000 1.069 146 S HN 0.980 nan 8.310 nan 0.000 0.500 147 S N 0.738 116.396 115.700 -0.070 0.000 2.530 147 S HA 0.329 4.798 4.470 -0.001 0.000 0.322 147 S C -0.859 173.674 174.600 -0.111 0.000 1.085 147 S CA -0.598 57.552 58.200 -0.085 0.000 1.096 147 S CB 0.506 63.669 63.200 -0.063 0.000 0.988 147 S HN 0.733 nan 8.310 nan 0.000 0.466 148 E N 4.132 124.243 120.200 -0.148 0.000 2.146 148 E HA 0.254 4.603 4.350 -0.001 0.000 0.282 148 E C -0.344 176.144 176.600 -0.187 0.000 0.989 148 E CA -0.652 55.647 56.400 -0.167 0.000 0.799 148 E CB 0.539 30.119 29.700 -0.201 0.000 1.088 148 E HN 0.537 nan 8.360 nan 0.000 0.397 149 R N 4.946 125.371 120.500 -0.125 0.000 2.216 149 R HA 0.252 4.591 4.340 -0.001 0.000 0.332 149 R C -0.262 175.992 176.300 -0.078 0.000 1.056 149 R CA -0.369 55.673 56.100 -0.097 0.000 0.901 149 R CB 0.654 30.938 30.300 -0.027 0.000 1.039 149 R HN 0.498 nan 8.270 nan 0.000 0.456 150 M N 4.187 123.653 119.600 -0.223 0.000 2.423 150 M HA 0.400 4.880 4.480 -0.001 0.000 0.335 150 M C -0.475 175.823 176.300 -0.002 0.000 1.177 150 M CA -1.013 54.122 55.300 -0.276 0.000 1.038 150 M CB 0.978 33.130 32.600 -0.746 0.000 1.641 150 M HN 0.495 nan 8.290 nan 0.000 0.455 151 Y N -0.229 120.011 120.300 -0.101 0.000 2.592 151 Y HA 0.769 5.319 4.550 -0.001 0.000 0.334 151 Y C -3.209 172.660 175.900 -0.052 0.000 1.136 151 Y CA -2.398 55.674 58.100 -0.046 0.000 1.042 151 Y CB 0.655 39.089 38.460 -0.044 0.000 1.325 151 Y HN 0.461 nan 8.280 nan 0.000 0.457 152 P HA 0.281 nan 4.420 nan 0.000 0.279 152 P C -1.171 176.151 177.300 0.036 0.000 1.239 152 P CA 0.079 63.140 63.100 -0.065 0.000 0.789 152 P CB 2.289 33.958 31.700 -0.052 0.000 0.933 153 E N 0.855 121.033 120.200 -0.037 0.000 2.381 153 E HA 0.378 4.728 4.350 -0.001 0.000 0.286 153 E C -0.509 176.086 176.600 -0.009 0.000 0.960 153 E CA 0.137 56.557 56.400 0.033 0.000 0.793 153 E CB 0.791 30.562 29.700 0.120 0.000 1.225 153 E HN 0.491 nan 8.360 nan 0.000 0.420 154 D N 2.052 122.456 120.400 0.007 0.000 2.701 154 D HA -0.167 4.472 4.640 -0.001 0.000 0.235 154 D C 0.908 177.205 176.300 -0.005 0.000 1.155 154 D CA 1.608 55.610 54.000 0.002 0.000 0.649 154 D CB -2.263 38.540 40.800 0.005 0.000 1.050 154 D HN 1.566 nan 8.370 nan 0.000 0.425 155 G N -3.329 105.461 108.800 -0.016 0.000 2.143 155 G HA2 0.319 4.278 3.960 -0.001 0.000 0.248 155 G HA3 0.319 4.278 3.960 -0.001 0.000 0.248 155 G C 0.527 175.420 174.900 -0.012 0.000 0.991 155 G CA 1.398 46.492 45.100 -0.010 0.000 0.689 155 G HN 2.466 nan 8.290 nan 0.000 0.522 156 A N -1.433 121.350 122.820 -0.062 0.000 2.524 156 A HA 0.924 5.243 4.320 -0.001 0.000 0.286 156 A C -0.891 176.565 177.584 -0.215 0.000 1.203 156 A CA -0.415 51.580 52.037 -0.070 0.000 0.736 156 A CB 1.543 20.549 19.000 0.010 0.000 1.322 156 A HN 1.485 nan 8.150 nan 0.000 0.424 157 L N 0.639 121.747 121.223 -0.191 0.000 2.282 157 L HA 0.559 4.898 4.340 -0.001 0.000 0.288 157 L C -0.432 176.373 176.870 -0.108 0.000 1.033 157 L CA -0.121 54.587 54.840 -0.220 0.000 0.807 157 L CB 0.956 42.879 42.059 -0.227 0.000 1.209 157 L HN 0.589 nan 8.230 nan 0.000 0.423 158 K N 3.759 123.941 120.400 -0.363 0.000 2.203 158 K HA 0.803 5.122 4.320 -0.001 0.000 0.251 158 K C -0.468 175.895 176.600 -0.396 0.000 0.944 158 K CA -0.756 55.257 56.287 -0.457 0.000 0.829 158 K CB 2.030 33.992 32.500 -0.897 0.000 1.125 158 K HN 0.825 nan 8.250 nan 0.000 0.430 159 G N 1.301 110.010 108.800 -0.151 0.000 2.617 159 G HA2 0.444 4.403 3.960 -0.001 0.000 0.306 159 G HA3 0.444 4.403 3.960 -0.001 0.000 0.306 159 G C -1.133 173.731 174.900 -0.060 0.000 1.360 159 G CA -0.446 44.606 45.100 -0.080 0.000 0.983 159 G HN 0.453 nan 8.290 nan 0.000 0.496 160 E N 0.954 121.141 120.200 -0.023 0.000 2.248 160 E HA 0.544 4.893 4.350 -0.001 0.000 0.267 160 E C -0.847 175.712 176.600 -0.070 0.000 0.877 160 E CA -0.608 55.777 56.400 -0.026 0.000 0.759 160 E CB 2.811 32.538 29.700 0.044 0.000 1.182 160 E HN 0.404 nan 8.360 nan 0.000 0.418 161 I N 1.609 122.118 120.570 -0.101 0.000 2.647 161 I HA 0.321 4.490 4.170 -0.001 0.000 0.295 161 I C -0.431 175.621 176.117 -0.110 0.000 1.078 161 I CA -1.175 60.054 61.300 -0.118 0.000 1.048 161 I CB 1.850 39.749 38.000 -0.168 0.000 1.239 161 I HN 0.068 nan 8.210 nan 0.000 0.421 162 K N 5.465 125.813 120.400 -0.087 0.000 2.244 162 K HA 0.343 4.662 4.320 -0.001 0.000 0.263 162 K C -0.648 175.922 176.600 -0.049 0.000 1.103 162 K CA -0.185 56.059 56.287 -0.072 0.000 0.966 162 K CB 1.139 33.606 32.500 -0.056 0.000 1.429 162 K HN 0.594 nan 8.250 nan 0.000 0.434 163 Q N 2.121 121.894 119.800 -0.044 0.000 2.230 163 Q HA 0.323 4.663 4.340 -0.001 0.000 0.253 163 Q C -0.681 175.470 176.000 0.251 0.000 0.919 163 Q CA -0.563 55.270 55.803 0.051 0.000 0.908 163 Q CB 1.201 29.858 28.738 -0.134 0.000 1.245 163 Q HN 0.311 nan 8.270 nan 0.000 0.437 164 R N 2.702 123.435 120.500 0.388 0.000 2.513 164 R HA 0.389 4.728 4.340 -0.001 0.000 0.301 164 R C -1.408 175.146 176.300 0.423 0.000 0.968 164 R CA -1.026 55.271 56.100 0.328 0.000 0.872 164 R CB 1.228 31.579 30.300 0.085 0.000 1.177 164 R HN 0.378 nan 8.270 nan 0.000 0.444 165 L N 3.466 124.802 121.223 0.189 0.000 2.264 165 L HA 0.306 4.646 4.340 -0.001 0.000 0.289 165 L C -0.102 176.805 176.870 0.062 0.000 1.044 165 L CA -0.339 54.419 54.840 -0.135 0.000 0.807 165 L CB 0.982 42.803 42.059 -0.396 0.000 1.192 165 L HN 0.409 nan 8.230 nan 0.000 0.425 166 K N 4.917 125.317 120.400 0.001 0.000 2.382 166 K HA 0.307 4.626 4.320 -0.001 0.000 0.275 166 K C -0.801 175.714 176.600 -0.142 0.000 1.009 166 K CA -0.025 56.182 56.287 -0.133 0.000 0.970 166 K CB 0.548 32.992 32.500 -0.092 0.000 0.934 166 K HN 0.505 nan 8.250 nan 0.000 0.479 167 L N 2.707 123.824 121.223 -0.177 0.000 2.325 167 L HA 0.199 4.538 4.340 -0.001 0.000 0.278 167 L C 1.589 178.391 176.870 -0.115 0.000 1.023 167 L CA -0.292 54.471 54.840 -0.128 0.000 0.811 167 L CB 1.535 43.534 42.059 -0.100 0.000 1.249 167 L HN 0.806 nan 8.230 nan 0.000 0.431 168 K N 1.025 121.367 120.400 -0.098 0.000 2.074 168 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 168 K C 1.043 177.606 176.600 -0.062 0.000 1.048 168 K CA 2.064 58.307 56.287 -0.073 0.000 0.926 168 K CB -0.483 31.976 32.500 -0.068 0.000 0.713 168 K HN 0.726 nan 8.250 nan 0.000 0.444 169 D N -0.561 119.800 120.400 -0.064 0.000 2.328 169 D HA 0.277 4.916 4.640 -0.001 0.000 0.221 169 D C 0.595 176.867 176.300 -0.047 0.000 1.072 169 D CA 1.066 55.037 54.000 -0.048 0.000 0.850 169 D CB 0.106 40.881 40.800 -0.042 0.000 0.922 169 D HN 0.704 nan 8.370 nan 0.000 0.516 170 G N -0.666 108.094 108.800 -0.068 0.000 2.539 170 G HA2 0.391 4.351 3.960 -0.001 0.000 0.686 170 G HA3 0.391 4.351 3.960 -0.001 0.000 0.686 170 G C 0.246 175.090 174.900 -0.094 0.000 1.258 170 G CA -0.475 44.580 45.100 -0.074 0.000 0.846 170 G HN 0.569 nan 8.290 nan 0.000 0.647 171 G N 0.231 108.952 108.800 -0.132 0.000 2.642 171 G HA2 0.329 4.289 3.960 -0.001 0.000 0.231 171 G HA3 0.329 4.289 3.960 -0.001 0.000 0.231 171 G C -0.364 174.326 174.900 -0.350 0.000 1.338 171 G CA 0.870 45.908 45.100 -0.103 0.000 0.883 171 G HN 2.174 nan 8.290 nan 0.000 0.570 172 H N -2.084 117.030 119.070 0.074 0.000 2.928 172 H HA 0.609 5.165 4.556 -0.001 0.000 0.371 172 H C -1.226 174.208 175.328 0.176 0.000 1.186 172 H CA -0.406 55.704 56.048 0.103 0.000 1.134 172 H CB 1.868 31.685 29.762 0.092 0.000 1.824 172 H HN 0.733 nan 8.280 nan 0.000 0.554 173 Y N 1.794 122.191 120.300 0.162 0.000 2.345 173 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 173 Y C -1.204 174.832 175.900 0.227 0.000 0.959 173 Y CA -1.011 57.180 58.100 0.151 0.000 1.204 173 Y CB 0.565 39.073 38.460 0.080 0.000 1.135 173 Y HN 0.609 nan 8.280 nan 0.000 0.477 174 D N 4.162 124.539 120.400 -0.038 0.000 2.229 174 D HA 0.705 5.344 4.640 -0.001 0.000 0.249 174 D C -1.014 175.184 176.300 -0.170 0.000 1.027 174 D CA -0.190 53.790 54.000 -0.033 0.000 0.923 174 D CB 1.904 42.700 40.800 -0.006 0.000 1.174 174 D HN 0.645 nan 8.370 nan 0.000 0.443 175 A N 1.272 124.004 122.820 -0.146 0.000 2.393 175 A HA 0.490 4.809 4.320 -0.001 0.000 0.306 175 A C -0.633 176.796 177.584 -0.259 0.000 1.050 175 A CA -0.743 51.057 52.037 -0.396 0.000 0.724 175 A CB 1.152 19.703 19.000 -0.749 0.000 1.248 175 A HN 0.455 nan 8.150 nan 0.000 0.424 176 E N 0.903 120.947 120.200 -0.259 0.000 2.200 176 E HA 0.505 4.855 4.350 -0.001 0.000 0.283 176 E C -0.988 175.483 176.600 -0.214 0.000 1.015 176 E CA -0.497 55.792 56.400 -0.184 0.000 0.819 176 E CB 1.886 31.507 29.700 -0.131 0.000 1.081 176 E HN 0.365 nan 8.360 nan 0.000 0.397 177 V N 3.346 123.148 119.914 -0.186 0.000 2.604 177 V HA 0.434 4.554 4.120 -0.001 0.000 0.305 177 V C -0.348 175.662 176.094 -0.139 0.000 1.043 177 V CA -0.845 61.342 62.300 -0.188 0.000 0.888 177 V CB 1.898 33.582 31.823 -0.231 0.000 0.995 177 V HN 0.564 nan 8.190 nan 0.000 0.429 178 K N 2.008 122.332 120.400 -0.126 0.000 2.482 178 K HA 0.754 5.073 4.320 -0.001 0.000 0.251 178 K C -1.250 175.263 176.600 -0.144 0.000 0.936 178 K CA -0.302 55.920 56.287 -0.107 0.000 0.791 178 K CB 2.176 34.635 32.500 -0.068 0.000 1.213 178 K HN 0.813 nan 8.250 nan 0.000 0.428 179 T N 1.846 116.280 114.554 -0.200 0.000 2.886 179 T HA 0.349 4.698 4.350 -0.001 0.000 0.292 179 T C -1.022 173.429 174.700 -0.416 0.000 1.012 179 T CA -0.625 61.260 62.100 -0.358 0.000 0.982 179 T CB 1.808 70.300 68.868 -0.627 0.000 1.018 179 T HN 0.463 nan 8.240 nan 0.000 0.451 180 T N 2.941 117.271 114.554 -0.372 0.000 2.794 180 T HA 0.535 4.885 4.350 -0.001 0.000 0.280 180 T C -1.187 173.343 174.700 -0.284 0.000 0.987 180 T CA -0.461 61.488 62.100 -0.252 0.000 0.993 180 T CB 0.281 69.085 68.868 -0.108 0.000 0.939 180 T HN 0.432 nan 8.240 nan 0.000 0.449 181 Y N 2.055 122.390 120.300 0.058 0.000 2.328 181 Y HA 0.623 5.173 4.550 -0.001 0.000 0.333 181 Y C 0.222 176.250 175.900 0.213 0.000 0.958 181 Y CA -1.161 57.040 58.100 0.169 0.000 1.167 181 Y CB 1.397 39.877 38.460 0.033 0.000 1.151 181 Y HN 0.348 nan 8.280 nan 0.000 0.470 182 K N 2.444 123.063 120.400 0.365 0.000 2.545 182 K HA 0.799 5.118 4.320 -0.001 0.000 0.252 182 K C -0.813 175.913 176.600 0.211 0.000 0.948 182 K CA -0.458 56.003 56.287 0.289 0.000 0.827 182 K CB 1.135 33.734 32.500 0.165 0.000 1.128 182 K HN 0.705 nan 8.250 nan 0.000 0.429 183 A N 3.700 126.566 122.820 0.077 0.000 2.425 183 A HA 0.180 4.499 4.320 -0.001 0.000 0.242 183 A C 0.345 177.915 177.584 -0.022 0.000 1.077 183 A CA 0.053 52.014 52.037 -0.127 0.000 0.781 183 A CB 0.263 18.987 19.000 -0.461 0.000 1.020 183 A HN 0.915 nan 8.150 nan 0.000 0.494 184 K N -0.024 120.345 120.400 -0.052 0.000 2.366 184 K HA -0.032 4.288 4.320 -0.001 0.000 0.198 184 K C 0.675 177.258 176.600 -0.029 0.000 1.044 184 K CA 1.229 57.497 56.287 -0.032 0.000 0.973 184 K CB 0.025 32.498 32.500 -0.045 0.000 0.767 184 K HN 0.681 nan 8.250 nan 0.000 0.475 185 K N 1.110 121.481 120.400 -0.048 0.000 2.435 185 K HA 0.285 4.605 4.320 -0.001 0.000 0.251 185 K C -2.917 173.675 176.600 -0.013 0.000 0.954 185 K CA -2.176 54.096 56.287 -0.025 0.000 0.820 185 K CB 1.887 34.370 32.500 -0.028 0.000 1.292 185 K HN -0.329 nan 8.250 nan 0.000 0.436 186 P HA -0.001 nan 4.420 nan 0.000 0.266 186 P C -0.680 176.644 177.300 0.041 0.000 1.215 186 P CA -0.279 62.852 63.100 0.051 0.000 0.763 186 P CB 0.623 32.349 31.700 0.043 0.000 0.806 187 V N 0.508 120.471 119.914 0.082 0.000 3.167 187 V HA 0.458 4.577 4.120 -0.001 0.000 0.310 187 V C -0.203 176.002 176.094 0.185 0.000 1.207 187 V CA -1.356 60.984 62.300 0.068 0.000 1.059 187 V CB 1.536 33.334 31.823 -0.042 0.000 1.079 187 V HN 0.433 nan 8.190 nan 0.000 0.446 188 Q N 0.843 120.723 119.800 0.134 0.000 2.289 188 Q HA 0.404 4.743 4.340 -0.001 0.000 0.273 188 Q C -0.961 175.127 176.000 0.146 0.000 1.029 188 Q CA -0.155 55.713 55.803 0.108 0.000 0.896 188 Q CB 0.678 29.445 28.738 0.048 0.000 1.182 188 Q HN 0.688 nan 8.270 nan 0.000 0.385 189 L N 7.058 128.283 121.223 0.003 0.000 2.418 189 L HA 0.426 4.765 4.340 -0.001 0.000 0.265 189 L C -1.733 175.077 176.870 -0.101 0.000 1.143 189 L CA -1.757 52.967 54.840 -0.193 0.000 0.809 189 L CB 0.655 42.541 42.059 -0.287 0.000 1.124 189 L HN 0.671 nan 8.230 nan 0.000 0.456 190 P HA 0.187 nan 4.420 nan 0.000 0.279 190 P C -0.243 177.060 177.300 0.006 0.000 1.276 190 P CA -0.403 62.666 63.100 -0.053 0.000 0.801 190 P CB 0.719 32.381 31.700 -0.063 0.000 1.127 191 G N -0.784 108.040 108.800 0.039 0.000 2.489 191 G HA2 0.449 4.408 3.960 -0.001 0.000 0.271 191 G HA3 0.449 4.408 3.960 -0.001 0.000 0.271 191 G C -0.411 174.605 174.900 0.194 0.000 1.427 191 G CA -0.349 44.804 45.100 0.088 0.000 1.057 191 G HN 0.664 nan 8.290 nan 0.000 0.532 192 A N -0.835 122.091 122.820 0.177 0.000 2.440 192 A HA 0.626 4.946 4.320 -0.001 0.000 0.251 192 A C -0.456 177.298 177.584 0.283 0.000 1.089 192 A CA 0.167 52.324 52.037 0.201 0.000 0.779 192 A CB -0.428 18.642 19.000 0.117 0.000 1.022 192 A HN 1.405 nan 8.150 nan 0.000 0.492 193 Y N 0.353 120.665 120.300 0.020 0.000 2.764 193 Y HA 0.675 5.225 4.550 -0.001 0.000 0.331 193 Y C -0.783 175.096 175.900 -0.035 0.000 1.280 193 Y CA -1.367 56.725 58.100 -0.013 0.000 1.065 193 Y CB 1.134 39.567 38.460 -0.044 0.000 1.319 193 Y HN 0.655 nan 8.280 nan 0.000 0.453 194 N N 0.229 118.856 118.700 -0.121 0.000 2.265 194 N HA 0.606 5.345 4.740 -0.001 0.000 0.300 194 N C -2.010 173.365 175.510 -0.224 0.000 1.148 194 N CA -0.815 52.098 53.050 -0.229 0.000 0.772 194 N CB 2.950 41.376 38.487 -0.102 0.000 1.434 194 N HN 0.551 nan 8.380 nan 0.000 0.481 195 V N 1.335 121.095 119.914 -0.257 0.000 2.444 195 V HA 0.292 4.411 4.120 -0.001 0.000 0.294 195 V C -0.547 175.460 176.094 -0.144 0.000 1.022 195 V CA -0.957 61.222 62.300 -0.202 0.000 0.850 195 V CB 1.334 33.004 31.823 -0.255 0.000 0.992 195 V HN 0.626 nan 8.190 nan 0.000 0.426 196 N N 5.102 123.741 118.700 -0.101 0.000 2.422 196 N HA 0.559 5.299 4.740 -0.001 0.000 0.264 196 N C -0.750 174.720 175.510 -0.066 0.000 1.063 196 N CA 0.005 53.015 53.050 -0.067 0.000 0.959 196 N CB 1.548 40.014 38.487 -0.036 0.000 1.087 196 N HN 0.569 nan 8.380 nan 0.000 0.483 197 I N 1.186 121.718 120.570 -0.064 0.000 2.545 197 I HA 0.342 4.511 4.170 -0.001 0.000 0.292 197 I C 0.028 176.134 176.117 -0.018 0.000 1.040 197 I CA -0.701 60.560 61.300 -0.064 0.000 1.068 197 I CB 2.137 40.069 38.000 -0.114 0.000 1.251 197 I HN 0.158 nan 8.210 nan 0.000 0.424 198 K N 6.179 126.586 120.400 0.012 0.000 2.578 198 K HA 0.545 4.865 4.320 -0.001 0.000 0.250 198 K C -1.949 174.709 176.600 0.096 0.000 0.955 198 K CA -0.666 55.668 56.287 0.077 0.000 0.825 198 K CB 1.876 34.444 32.500 0.114 0.000 1.151 198 K HN 0.464 nan 8.250 nan 0.000 0.432 199 L N 4.135 125.441 121.223 0.139 0.000 2.287 199 L HA 0.531 4.871 4.340 -0.001 0.000 0.287 199 L C -1.485 175.554 176.870 0.281 0.000 1.022 199 L CA 0.071 55.020 54.840 0.182 0.000 0.814 199 L CB 1.353 43.501 42.059 0.148 0.000 1.217 199 L HN 0.598 nan 8.230 nan 0.000 0.420 200 D N 5.820 126.401 120.400 0.302 0.000 2.362 200 D HA 0.378 5.017 4.640 -0.001 0.000 0.247 200 D C -0.394 176.084 176.300 0.296 0.000 1.050 200 D CA -0.225 53.953 54.000 0.296 0.000 0.839 200 D CB 2.469 43.437 40.800 0.281 0.000 1.283 200 D HN 0.311 nan 8.370 nan 0.000 0.477 201 I N 2.172 122.906 120.570 0.274 0.000 2.337 201 I HA 0.036 4.205 4.170 -0.001 0.000 0.291 201 I C 1.840 178.065 176.117 0.180 0.000 1.046 201 I CA 0.029 61.475 61.300 0.243 0.000 1.324 201 I CB 0.367 38.522 38.000 0.258 0.000 1.409 201 I HN 0.400 nan 8.210 nan 0.000 0.494 202 T N 1.080 115.718 114.554 0.140 0.000 3.051 202 T HA 0.139 4.488 4.350 -0.001 0.000 0.255 202 T C 0.638 175.348 174.700 0.017 0.000 1.085 202 T CA 0.222 62.369 62.100 0.079 0.000 1.109 202 T CB 0.159 69.069 68.868 0.070 0.000 0.921 202 T HN 0.619 nan 8.240 nan 0.000 0.488 203 S N 0.625 116.324 115.700 -0.002 0.000 2.567 203 S HA 0.634 5.104 4.470 -0.001 0.000 0.270 203 S C -1.430 173.089 174.600 -0.135 0.000 1.152 203 S CA -1.056 57.076 58.200 -0.113 0.000 0.835 203 S CB 1.791 64.911 63.200 -0.135 0.000 1.115 203 S HN 0.948 nan 8.310 nan 0.000 0.459 204 H N -0.990 117.902 119.070 -0.298 0.000 3.068 204 H HA 0.687 5.242 4.556 -0.001 0.000 0.342 204 H C -0.925 174.141 175.328 -0.436 0.000 1.284 204 H CA -0.858 54.902 56.048 -0.480 0.000 1.181 204 H CB 0.157 29.419 29.762 -0.833 0.000 1.898 204 H HN 0.730 nan 8.280 nan 0.000 0.540 205 N N 0.389 118.890 118.700 -0.332 0.000 2.405 205 N HA 0.051 4.791 4.740 -0.001 0.000 0.269 205 N C 0.907 176.300 175.510 -0.194 0.000 1.249 205 N CA -0.219 52.674 53.050 -0.261 0.000 0.974 205 N CB 0.729 39.111 38.487 -0.176 0.000 1.204 205 N HN 0.975 nan 8.380 nan 0.000 0.565 206 E N -1.113 119.012 120.200 -0.124 0.000 2.110 206 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 206 E C -0.047 176.561 176.600 0.013 0.000 0.988 206 E CA 1.558 57.930 56.400 -0.046 0.000 0.804 206 E CB -0.103 29.576 29.700 -0.034 0.000 0.745 206 E HN 0.750 nan 8.360 nan 0.000 0.458 207 D N -1.561 118.839 120.400 -0.001 0.000 2.368 207 D HA -0.092 4.547 4.640 -0.001 0.000 0.218 207 D C -0.456 175.920 176.300 0.126 0.000 1.112 207 D CA -0.498 53.541 54.000 0.066 0.000 0.834 207 D CB -0.551 40.258 40.800 0.014 0.000 0.953 207 D HN 0.268 nan 8.370 nan 0.000 0.505 208 Y N 0.032 120.269 120.300 -0.105 0.000 3.825 208 Y HA -0.298 4.252 4.550 -0.002 0.000 0.221 208 Y C 1.568 177.342 175.900 -0.210 0.000 1.195 208 Y CA 0.999 58.965 58.100 -0.223 0.000 1.699 208 Y CB -2.634 35.687 38.460 -0.232 0.000 1.531 208 Y HN 0.321 nan 8.280 nan 0.000 0.640 209 T N -3.286 111.238 114.554 -0.050 0.000 3.081 209 T HA 0.299 4.649 4.350 -0.001 0.000 0.255 209 T C 0.491 175.140 174.700 -0.086 0.000 1.113 209 T CA 0.317 62.401 62.100 -0.025 0.000 1.082 209 T CB 0.684 69.555 68.868 0.005 0.000 0.939 209 T HN 0.170 nan 8.240 nan 0.000 0.506 210 I N 1.956 122.421 120.570 -0.174 0.000 2.478 210 I HA 0.560 4.729 4.170 -0.001 0.000 0.287 210 I C -1.102 174.835 176.117 -0.301 0.000 1.042 210 I CA -1.192 59.995 61.300 -0.189 0.000 1.067 210 I CB 1.921 39.840 38.000 -0.134 0.000 1.233 210 I HN -0.049 nan 8.210 nan 0.000 0.431 211 V N 5.785 125.491 119.914 -0.348 0.000 2.808 211 V HA 0.444 4.564 4.120 -0.001 0.000 0.308 211 V C -0.405 175.562 176.094 -0.211 0.000 1.099 211 V CA -0.731 61.313 62.300 -0.426 0.000 0.920 211 V CB 2.997 34.220 31.823 -0.999 0.000 1.014 211 V HN 0.644 nan 8.190 nan 0.000 0.425 212 E N 2.916 123.050 120.200 -0.110 0.000 2.212 212 E HA 0.645 4.994 4.350 -0.001 0.000 0.268 212 E C -1.262 175.390 176.600 0.087 0.000 0.902 212 E CA -0.752 55.643 56.400 -0.008 0.000 0.779 212 E CB 2.723 32.419 29.700 -0.007 0.000 1.172 212 E HN 0.630 nan 8.360 nan 0.000 0.409 213 Q N 1.493 121.385 119.800 0.154 0.000 2.413 213 Q HA 0.437 4.776 4.340 -0.001 0.000 0.276 213 Q C -1.568 174.591 176.000 0.265 0.000 1.099 213 Q CA -0.974 54.976 55.803 0.244 0.000 0.814 213 Q CB 2.708 31.636 28.738 0.317 0.000 1.379 213 Q HN 0.529 nan 8.270 nan 0.000 0.436 214 Y N 0.465 120.852 120.300 0.145 0.000 2.425 214 Y HA 0.444 4.993 4.550 -0.001 0.000 0.344 214 Y C -1.344 174.631 175.900 0.126 0.000 0.969 214 Y CA -0.542 57.629 58.100 0.118 0.000 1.052 214 Y CB 1.901 40.419 38.460 0.097 0.000 1.215 214 Y HN 0.688 nan 8.280 nan 0.000 0.451 215 E N 5.801 125.632 120.200 -0.616 0.000 2.292 215 E HA 0.414 4.763 4.350 -0.001 0.000 0.272 215 E C -1.689 174.539 176.600 -0.620 0.000 0.881 215 E CA -1.092 55.058 56.400 -0.417 0.000 0.754 215 E CB 1.571 31.177 29.700 -0.156 0.000 1.201 215 E HN 0.781 nan 8.360 nan 0.000 0.425 216 R N 2.693 123.004 120.500 -0.314 0.000 2.437 216 R HA 0.739 5.078 4.340 -0.001 0.000 0.310 216 R C -1.783 174.477 176.300 -0.068 0.000 0.955 216 R CA -0.398 55.616 56.100 -0.143 0.000 0.851 216 R CB 1.642 31.965 30.300 0.038 0.000 1.161 216 R HN 0.435 nan 8.270 nan 0.000 0.446 217 A N 3.937 126.725 122.820 -0.053 0.000 2.375 217 A HA 0.382 4.701 4.320 -0.001 0.000 0.295 217 A C -1.363 176.186 177.584 -0.059 0.000 1.066 217 A CA -0.639 51.359 52.037 -0.064 0.000 0.722 217 A CB 1.546 20.497 19.000 -0.082 0.000 1.206 217 A HN 0.821 nan 8.150 nan 0.000 0.435 218 E N 2.227 122.381 120.200 -0.077 0.000 2.246 218 E HA 0.547 4.896 4.350 -0.001 0.000 0.266 218 E C 0.166 176.680 176.600 -0.144 0.000 0.880 218 E CA -0.555 55.788 56.400 -0.094 0.000 0.762 218 E CB 1.619 31.294 29.700 -0.042 0.000 1.180 218 E HN 0.888 nan 8.360 nan 0.000 0.416 219 G N 3.836 112.484 108.800 -0.252 0.000 2.432 219 G HA2 0.345 4.304 3.960 -0.001 0.000 0.257 219 G HA3 0.345 4.304 3.960 -0.001 0.000 0.257 219 G C -0.442 174.360 174.900 -0.163 0.000 1.238 219 G CA -0.410 44.570 45.100 -0.200 0.000 0.838 219 G HN 0.396 nan 8.290 nan 0.000 0.547 220 R N 0.398 120.848 120.500 -0.082 0.000 2.795 220 R HA 0.266 4.605 4.340 -0.001 0.000 0.275 220 R C -0.712 175.515 176.300 -0.122 0.000 0.981 220 R CA -0.940 55.080 56.100 -0.134 0.000 0.917 220 R CB 1.607 31.884 30.300 -0.037 0.000 1.202 220 R HN 0.642 nan 8.270 nan 0.000 0.469 221 H N 0.447 119.552 119.070 0.059 0.000 2.815 221 H HA 0.058 4.614 4.556 -0.001 0.000 0.350 221 H C 0.498 175.864 175.328 0.063 0.000 1.080 221 H CA 0.320 56.407 56.048 0.066 0.000 1.433 221 H CB 1.139 30.920 29.762 0.033 0.000 1.432 221 H HN 0.508 nan 8.280 nan 0.000 0.592 222 S N 1.280 117.092 115.700 0.188 0.000 2.486 222 S HA 0.008 4.478 4.470 -0.001 0.000 0.220 222 S C 1.012 175.669 174.600 0.094 0.000 1.011 222 S CA 0.639 58.907 58.200 0.113 0.000 0.921 222 S CB 0.401 63.656 63.200 0.092 0.000 0.785 222 S HN 0.858 nan 8.310 nan 0.000 0.517 223 T N 0.000 114.623 114.554 0.115 0.000 3.816 223 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 223 T CA 0.000 62.135 62.100 0.059 0.000 1.349 223 T CB 0.000 68.893 68.868 0.042 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658