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 3pck_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.001 0.000 1.155 1 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.407 121.978 120.570 0.001 0.000 2.533 2 I HA 0.161 4.330 4.170 -0.001 0.000 0.284 2 I C 0.620 176.738 176.117 0.000 0.000 1.109 2 I CA 0.284 61.585 61.300 0.001 0.000 1.412 2 I CB -0.145 37.855 38.000 0.001 0.000 1.396 2 I HN 0.224 nan 8.210 nan 0.000 0.543 3 E N 5.911 126.111 120.200 0.000 0.000 2.171 3 E HA 0.425 4.775 4.350 -0.001 0.000 0.271 3 E C -0.476 176.124 176.600 -0.000 0.000 0.916 3 E CA -0.920 55.480 56.400 -0.000 0.000 0.774 3 E CB 2.423 32.123 29.700 -0.000 0.000 1.128 3 E HN 0.205 nan 8.360 nan 0.000 0.403 4 L N 1.528 122.751 121.223 -0.000 0.000 2.472 4 L HA 0.373 4.712 4.340 -0.001 0.000 0.256 4 L C 0.549 177.419 176.870 -0.000 0.000 1.111 4 L CA -0.655 54.185 54.840 -0.000 0.000 0.800 4 L CB 0.153 42.212 42.059 0.000 0.000 1.286 4 L HN 0.444 nan 8.230 nan 0.000 0.479 5 L N 2.539 123.762 121.223 -0.001 0.000 2.456 5 L HA 0.171 4.511 4.340 -0.001 0.000 0.272 5 L C -1.756 175.114 176.870 -0.000 0.000 1.189 5 L CA -1.467 53.373 54.840 -0.001 0.000 0.846 5 L CB 0.149 42.207 42.059 -0.001 0.000 1.111 5 L HN 0.494 nan 8.230 nan 0.000 0.475 6 P HA 0.121 nan 4.420 nan 0.000 0.278 6 P C -0.727 176.574 177.300 0.001 0.000 1.238 6 P CA -0.544 62.555 63.100 -0.000 0.000 0.794 6 P CB 0.778 32.477 31.700 -0.001 0.000 0.955 7 E N 0.669 120.870 120.200 0.002 0.000 2.373 7 E HA 0.088 4.438 4.350 -0.001 0.000 0.267 7 E C -0.395 176.209 176.600 0.007 0.000 1.032 7 E CA -0.241 56.162 56.400 0.006 0.000 0.889 7 E CB 0.390 30.096 29.700 0.009 0.000 0.984 7 E HN 0.326 nan 8.360 nan 0.000 0.425 8 T N 6.334 120.893 114.554 0.009 0.000 2.867 8 T HA 0.103 4.452 4.350 -0.001 0.000 0.297 8 T C -2.128 172.581 174.700 0.015 0.000 0.989 8 T CA -0.956 61.150 62.100 0.009 0.000 1.159 8 T CB 0.386 69.259 68.868 0.009 0.000 0.928 8 T HN 0.397 nan 8.240 nan 0.000 0.538 9 P HA 0.202 nan 4.420 nan 0.000 0.275 9 P C -0.142 177.172 177.300 0.024 0.000 1.227 9 P CA -0.442 62.666 63.100 0.013 0.000 0.781 9 P CB 0.656 32.359 31.700 0.005 0.000 0.906 10 S N 2.108 117.828 115.700 0.034 0.000 2.579 10 S HA 0.163 4.633 4.470 -0.001 0.000 0.275 10 S C -0.295 174.329 174.600 0.039 0.000 1.345 10 S CA -0.241 57.995 58.200 0.059 0.000 1.031 10 S CB -0.168 63.075 63.200 0.071 0.000 0.892 10 S HN 0.339 nan 8.310 nan 0.000 0.529 11 Q N 1.517 121.347 119.800 0.049 0.000 2.421 11 Q HA 0.280 4.619 4.340 -0.001 0.000 0.280 11 Q C -0.320 175.709 176.000 0.048 0.000 1.085 11 Q CA -0.600 55.221 55.803 0.031 0.000 0.807 11 Q CB 1.567 30.314 28.738 0.015 0.000 1.405 11 Q HN 0.773 nan 8.270 nan 0.000 0.419 12 T N 0.078 114.649 114.554 0.029 0.000 2.937 12 T HA 0.165 4.515 4.350 -0.001 0.000 0.316 12 T C 1.154 175.870 174.700 0.026 0.000 1.079 12 T CA 0.793 62.914 62.100 0.035 0.000 1.131 12 T CB 0.487 69.358 68.868 0.004 0.000 1.000 12 T HN 0.628 nan 8.240 nan 0.000 0.549 13 A N 3.404 126.251 122.820 0.045 0.000 2.014 13 A HA 0.485 4.805 4.320 -0.001 0.000 0.218 13 A C 1.451 178.995 177.584 -0.067 0.000 1.163 13 A CA 1.034 53.056 52.037 -0.024 0.000 0.652 13 A CB -1.331 17.658 19.000 -0.018 0.000 0.808 13 A HN 1.972 nan 8.150 nan 0.000 0.449 14 G N -1.360 107.406 108.800 -0.058 0.000 2.795 14 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.664 14 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.664 14 G C -1.303 173.485 174.900 -0.186 0.000 1.381 14 G CA -0.163 44.866 45.100 -0.117 0.000 0.853 14 G HN 0.200 nan 8.290 nan 0.000 0.545 15 P HA 0.005 nan 4.420 nan 0.000 0.222 15 P C 0.687 177.740 177.300 -0.410 0.000 1.153 15 P CA 1.461 64.284 63.100 -0.461 0.000 0.798 15 P CB 0.011 31.271 31.700 -0.734 0.000 0.796 16 Y N -1.052 119.256 120.300 0.014 0.000 2.583 16 Y HA 0.172 4.721 4.550 -0.001 0.000 0.294 16 Y C 2.204 178.079 175.900 -0.042 0.000 1.170 16 Y CA -0.977 57.146 58.100 0.038 0.000 1.265 16 Y CB -1.210 37.257 38.460 0.011 0.000 1.119 16 Y HN -0.232 nan 8.280 nan 0.000 0.522 17 V N 0.191 120.039 119.914 -0.111 0.000 2.546 17 V HA -0.370 3.750 4.120 -0.001 0.000 0.254 17 V C 1.833 177.739 176.094 -0.313 0.000 1.076 17 V CA 2.367 64.487 62.300 -0.299 0.000 1.087 17 V CB -0.262 31.283 31.823 -0.463 0.000 0.674 17 V HN 0.564 nan 8.190 nan 0.000 0.470 18 H N 0.250 119.347 119.070 0.046 0.000 2.387 18 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 18 H C 2.267 177.612 175.328 0.027 0.000 1.099 18 H CA 2.155 58.253 56.048 0.084 0.000 1.315 18 H CB -0.379 29.531 29.762 0.248 0.000 1.380 18 H HN 0.636 nan 8.280 nan 0.000 0.513 19 I N -0.738 119.922 120.570 0.150 0.000 2.335 19 I HA -0.136 4.034 4.170 -0.001 0.000 0.251 19 I C 2.175 178.291 176.117 -0.002 0.000 1.129 19 I CA 2.100 63.441 61.300 0.068 0.000 1.402 19 I CB -0.374 37.661 38.000 0.058 0.000 1.069 19 I HN 0.257 nan 8.210 nan 0.000 0.424 20 G N 1.099 109.866 108.800 -0.055 0.000 2.608 20 G HA2 0.218 4.178 3.960 -0.001 0.000 0.210 20 G HA3 0.218 4.178 3.960 -0.001 0.000 0.210 20 G C 1.411 176.241 174.900 -0.117 0.000 1.139 20 G CA 0.159 45.203 45.100 -0.094 0.000 0.812 20 G HN 0.445 nan 8.290 nan 0.000 0.529 21 L N -0.480 120.638 121.223 -0.174 0.000 3.086 21 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 21 L C 0.807 177.735 176.870 0.097 0.000 1.184 21 L CA 0.133 54.892 54.840 -0.135 0.000 1.002 21 L CB 1.067 42.805 42.059 -0.536 0.000 1.383 21 L HN 0.153 nan 8.230 nan 0.000 0.582 22 A N -0.198 122.670 122.820 0.079 0.000 3.448 22 A HA 0.395 4.715 4.320 -0.001 0.000 0.232 22 A C 0.618 178.167 177.584 -0.058 0.000 1.018 22 A CA -0.309 51.773 52.037 0.074 0.000 0.996 22 A CB 0.080 19.359 19.000 0.465 0.000 1.283 22 A HN 0.064 nan 8.150 nan 0.000 0.586 23 L N 0.599 121.761 121.223 -0.102 0.000 2.011 23 L HA -0.304 4.036 4.340 -0.001 0.000 0.225 23 L C 2.647 179.447 176.870 -0.117 0.000 1.084 23 L CA 2.897 57.686 54.840 -0.085 0.000 0.791 23 L CB -0.749 41.264 42.059 -0.078 0.000 0.898 23 L HN 0.757 nan 8.230 nan 0.000 0.440 24 E N -0.141 119.914 120.200 -0.241 0.000 2.048 24 E HA -0.285 4.065 4.350 -0.001 0.000 0.202 24 E C 2.139 178.649 176.600 -0.150 0.000 1.021 24 E CA 1.605 57.873 56.400 -0.221 0.000 0.825 24 E CB -1.227 28.259 29.700 -0.358 0.000 0.756 24 E HN 0.441 nan 8.360 nan 0.000 0.454 25 A N 1.347 124.053 122.820 -0.190 0.000 1.917 25 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 25 A C 2.483 180.049 177.584 -0.031 0.000 1.182 25 A CA 2.594 54.513 52.037 -0.198 0.000 0.633 25 A CB -1.146 17.700 19.000 -0.257 0.000 0.819 25 A HN 0.415 nan 8.150 nan 0.000 0.448 26 A N -1.733 121.141 122.820 0.090 0.000 2.125 26 A HA 0.323 4.643 4.320 -0.001 0.000 0.219 26 A C 1.931 179.587 177.584 0.119 0.000 1.156 26 A CA 1.523 53.673 52.037 0.188 0.000 0.671 26 A CB -1.107 17.984 19.000 0.153 0.000 0.794 26 A HN 2.117 nan 8.150 nan 0.000 0.459 27 G N -0.846 107.987 108.800 0.054 0.000 2.204 27 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.244 27 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.244 27 G C -0.468 174.437 174.900 0.008 0.000 1.062 27 G CA 0.136 45.254 45.100 0.029 0.000 0.798 27 G HN 0.530 nan 8.290 nan 0.000 0.496 28 N N 0.340 119.036 118.700 -0.006 0.000 2.328 28 N HA 0.653 5.393 4.740 -0.001 0.000 0.299 28 N C -2.553 172.939 175.510 -0.030 0.000 1.179 28 N CA -1.558 51.484 53.050 -0.014 0.000 0.793 28 N CB 2.009 40.491 38.487 -0.009 0.000 1.366 28 N HN 0.096 nan 8.380 nan 0.000 0.493 29 P HA 0.061 nan 4.420 nan 0.000 0.268 29 P C 0.003 177.282 177.300 -0.035 0.000 1.205 29 P CA -0.033 63.050 63.100 -0.029 0.000 0.771 29 P CB 0.173 31.861 31.700 -0.020 0.000 0.858 30 T N 1.068 115.597 114.554 -0.042 0.000 2.881 30 T HA 0.507 4.857 4.350 -0.001 0.000 0.278 30 T C 0.497 175.184 174.700 -0.021 0.000 0.982 30 T CA -0.744 61.331 62.100 -0.043 0.000 0.989 30 T CB 1.082 69.913 68.868 -0.062 0.000 1.058 30 T HN 0.278 nan 8.240 nan 0.000 0.529 31 R N -0.007 120.486 120.500 -0.011 0.000 2.608 31 R HA 0.366 4.706 4.340 -0.001 0.000 0.255 31 R C 1.051 177.359 176.300 0.013 0.000 1.086 31 R CA -0.819 55.283 56.100 0.002 0.000 1.125 31 R CB 0.276 30.580 30.300 0.007 0.000 1.193 31 R HN 0.627 nan 8.270 nan 0.000 0.553 32 D N 0.908 121.319 120.400 0.020 0.000 2.116 32 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 32 D C -0.095 176.232 176.300 0.045 0.000 0.998 32 D CA 1.723 55.740 54.000 0.028 0.000 0.836 32 D CB 0.261 41.077 40.800 0.027 0.000 0.951 32 D HN 0.348 nan 8.370 nan 0.000 0.449 33 Q N 0.479 120.313 119.800 0.056 0.000 2.325 33 Q HA 0.338 4.678 4.340 -0.001 0.000 0.270 33 Q C -0.701 175.359 176.000 0.100 0.000 1.020 33 Q CA -0.495 55.362 55.803 0.090 0.000 0.785 33 Q CB 2.377 31.178 28.738 0.105 0.000 1.259 33 Q HN -0.015 nan 8.270 nan 0.000 0.452 34 E N 2.545 122.823 120.200 0.130 0.000 2.266 34 E HA 0.415 4.765 4.350 -0.001 0.000 0.268 34 E C -0.768 175.982 176.600 0.250 0.000 0.879 34 E CA -0.785 55.701 56.400 0.143 0.000 0.762 34 E CB 2.453 32.202 29.700 0.080 0.000 1.199 34 E HN 0.529 nan 8.360 nan 0.000 0.422 35 I N 2.564 123.288 120.570 0.257 0.000 2.337 35 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 35 I C 0.290 176.681 176.117 0.457 0.000 1.046 35 I CA -0.109 61.378 61.300 0.311 0.000 1.324 35 I CB 0.714 38.803 38.000 0.148 0.000 1.409 35 I HN 0.310 nan 8.210 nan 0.000 0.494 36 W N 5.823 127.209 121.300 0.144 0.000 3.831 36 W HA 0.177 4.837 4.660 -0.001 0.000 0.369 36 W C 0.342 176.900 176.519 0.064 0.000 1.128 36 W CA -0.527 56.875 57.345 0.095 0.000 0.988 36 W CB 1.181 30.706 29.460 0.107 0.000 1.678 36 W HN 0.537 nan 8.180 nan 0.000 0.619 37 N N 1.705 120.003 118.700 -0.670 0.000 2.383 37 N HA 0.008 4.748 4.740 -0.001 0.000 0.192 37 N C -0.268 175.191 175.510 -0.085 0.000 1.141 37 N CA 0.216 52.954 53.050 -0.520 0.000 0.851 37 N CB -0.140 37.848 38.487 -0.832 0.000 0.976 37 N HN 0.167 nan 8.380 nan 0.000 0.465 38 R N 0.348 120.884 120.500 0.060 0.000 2.332 38 R HA 0.325 4.664 4.340 -0.001 0.000 0.306 38 R C 0.412 176.751 176.300 0.065 0.000 1.117 38 R CA -0.404 55.782 56.100 0.143 0.000 1.108 38 R CB 0.343 30.731 30.300 0.147 0.000 1.126 38 R HN 0.008 nan 8.270 nan 0.000 0.548 39 L N 1.509 122.742 121.223 0.016 0.000 2.156 39 L HA 0.203 4.543 4.340 -0.001 0.000 0.208 39 L C 0.760 177.556 176.870 -0.124 0.000 1.095 39 L CA 1.225 55.983 54.840 -0.137 0.000 0.770 39 L CB -0.066 41.875 42.059 -0.197 0.000 0.914 39 L HN 0.508 nan 8.230 nan 0.000 0.439 40 A N -0.819 122.066 122.820 0.108 0.000 2.342 40 A HA 0.531 4.850 4.320 -0.001 0.000 0.323 40 A C -0.206 177.490 177.584 0.187 0.000 1.125 40 A CA -0.634 51.537 52.037 0.222 0.000 0.785 40 A CB 0.689 19.811 19.000 0.204 0.000 1.221 40 A HN 0.024 nan 8.150 nan 0.000 0.463 41 K N 2.239 122.746 120.400 0.179 0.000 2.154 41 K HA 0.317 4.637 4.320 -0.001 0.000 0.264 41 K C -1.740 174.985 176.600 0.209 0.000 1.008 41 K CA -1.811 54.561 56.287 0.141 0.000 0.937 41 K CB 0.960 33.516 32.500 0.093 0.000 1.002 41 K HN 0.333 nan 8.250 nan 0.000 0.469 42 P HA -0.229 nan 4.420 nan 0.000 0.217 42 P C 0.208 177.488 177.300 -0.034 0.000 1.148 42 P CA 1.409 64.519 63.100 0.016 0.000 0.834 42 P CB 0.072 31.755 31.700 -0.027 0.000 0.783 43 D N -1.509 118.917 120.400 0.043 0.000 2.336 43 D HA 0.121 4.761 4.640 -0.001 0.000 0.228 43 D C 0.178 176.536 176.300 0.098 0.000 1.120 43 D CA -0.299 53.721 54.000 0.033 0.000 0.839 43 D CB -0.096 40.716 40.800 0.020 0.000 0.932 43 D HN 0.011 nan 8.370 nan 0.000 0.509 44 A N 1.965 124.917 122.820 0.221 0.000 2.363 44 A HA 0.478 4.797 4.320 -0.001 0.000 0.270 44 A C -2.300 175.408 177.584 0.207 0.000 1.121 44 A CA -1.238 50.912 52.037 0.189 0.000 0.800 44 A CB 0.354 19.467 19.000 0.189 0.000 1.052 44 A HN 0.075 nan 8.150 nan 0.000 0.493 45 P HA 0.446 nan 4.420 nan 0.000 0.269 45 P C 0.554 177.802 177.300 -0.086 0.000 1.209 45 P CA 1.263 64.359 63.100 -0.007 0.000 0.776 45 P CB 0.685 32.351 31.700 -0.056 0.000 0.876 46 G N 1.011 109.775 108.800 -0.059 0.000 2.498 46 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.651 46 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.651 46 G C -1.105 173.793 174.900 -0.003 0.000 1.284 46 G CA -0.695 44.336 45.100 -0.114 0.000 0.950 46 G HN 0.707 nan 8.290 nan 0.000 0.511 47 E N 0.518 120.678 120.200 -0.066 0.000 2.003 47 E HA 0.293 4.643 4.350 -0.001 0.000 0.279 47 E C 0.335 176.932 176.600 -0.004 0.000 1.132 47 E CA -0.529 55.871 56.400 -0.000 0.000 0.888 47 E CB -0.132 29.537 29.700 -0.053 0.000 1.056 47 E HN 0.494 nan 8.360 nan 0.000 0.399 48 H N 5.277 124.333 119.070 -0.023 0.000 2.886 48 H HA 0.174 4.730 4.556 -0.001 0.000 0.329 48 H C 0.420 175.772 175.328 0.041 0.000 1.044 48 H CA 0.351 56.410 56.048 0.019 0.000 1.456 48 H CB 0.476 30.258 29.762 0.033 0.000 1.464 48 H HN 0.508 nan 8.280 nan 0.000 0.573 49 I N 0.568 121.216 120.570 0.131 0.000 2.994 49 I HA 0.386 4.556 4.170 -0.001 0.000 0.306 49 I C -1.524 174.685 176.117 0.153 0.000 1.195 49 I CA -1.404 59.986 61.300 0.150 0.000 1.001 49 I CB 2.386 40.519 38.000 0.220 0.000 1.244 49 I HN 0.250 nan 8.210 nan 0.000 0.437 50 L N 4.572 125.874 121.223 0.132 0.000 2.322 50 L HA 0.681 5.020 4.340 -0.001 0.000 0.281 50 L C -1.562 175.364 176.870 0.095 0.000 1.014 50 L CA -0.266 54.612 54.840 0.063 0.000 0.815 50 L CB 1.511 43.598 42.059 0.047 0.000 1.247 50 L HN 0.642 nan 8.230 nan 0.000 0.421 51 L N 6.519 127.777 121.223 0.059 0.000 2.329 51 L HA 0.689 5.028 4.340 -0.001 0.000 0.279 51 L C -0.858 175.937 176.870 -0.126 0.000 1.014 51 L CA -0.854 54.058 54.840 0.121 0.000 0.814 51 L CB 1.827 44.061 42.059 0.292 0.000 1.257 51 L HN 0.607 nan 8.230 nan 0.000 0.424 52 L N 0.651 121.659 121.223 -0.358 0.000 2.568 52 L HA 1.054 5.393 4.340 -0.001 0.000 0.257 52 L C -0.724 175.527 176.870 -1.031 0.000 1.024 52 L CA -0.346 53.988 54.840 -0.843 0.000 0.854 52 L CB 1.326 43.130 42.059 -0.425 0.000 1.460 52 L HN 0.653 nan 8.230 nan 0.000 0.409 53 G N 0.591 108.553 108.800 -1.396 0.000 2.451 53 G HA2 0.502 4.462 3.960 -0.001 0.000 0.292 53 G HA3 0.502 4.462 3.960 -0.001 0.000 0.292 53 G C -2.116 172.418 174.900 -0.609 0.000 1.427 53 G CA -0.603 44.024 45.100 -0.788 0.000 0.792 53 G HN 0.784 nan 8.290 nan 0.000 0.498 54 Q N -1.176 118.518 119.800 -0.177 0.000 2.399 54 Q HA 0.707 5.047 4.340 -0.001 0.000 0.276 54 Q C -1.194 174.791 176.000 -0.026 0.000 1.098 54 Q CA -1.079 54.651 55.803 -0.121 0.000 0.827 54 Q CB 3.243 31.851 28.738 -0.218 0.000 1.386 54 Q HN 0.378 nan 8.270 nan 0.000 0.443 55 V N 1.691 121.522 119.914 -0.137 0.000 2.444 55 V HA 0.428 4.547 4.120 -0.001 0.000 0.294 55 V C -1.374 174.569 176.094 -0.252 0.000 1.022 55 V CA -0.773 61.504 62.300 -0.039 0.000 0.850 55 V CB 0.677 32.561 31.823 0.102 0.000 0.992 55 V HN 0.612 nan 8.190 nan 0.000 0.426 56 Y N 2.315 122.660 120.300 0.076 0.000 2.446 56 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 56 Y C 0.389 176.323 175.900 0.055 0.000 1.055 56 Y CA -1.041 57.095 58.100 0.059 0.000 1.101 56 Y CB 1.431 39.905 38.460 0.024 0.000 1.221 56 Y HN 0.813 nan 8.280 nan 0.000 0.460 57 D N -0.213 120.305 120.400 0.197 0.000 2.466 57 D HA 0.201 4.841 4.640 -0.001 0.000 0.262 57 D C 1.367 177.712 176.300 0.076 0.000 1.177 57 D CA -0.484 53.586 54.000 0.116 0.000 1.035 57 D CB 0.608 41.469 40.800 0.101 0.000 1.105 57 D HN 0.663 nan 8.370 nan 0.000 0.551 58 G N -0.757 108.065 108.800 0.037 0.000 2.470 58 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G C 1.026 175.896 174.900 -0.049 0.000 1.121 58 G CA 0.243 45.345 45.100 0.004 0.000 0.766 58 G HN 0.483 nan 8.290 nan 0.000 0.553 59 N N 0.285 118.924 118.700 -0.102 0.000 2.353 59 N HA 0.101 4.840 4.740 -0.001 0.000 0.185 59 N C 1.684 176.944 175.510 -0.417 0.000 1.098 59 N CA 0.869 53.757 53.050 -0.270 0.000 0.872 59 N CB 0.438 38.720 38.487 -0.341 0.000 0.970 59 N HN 0.381 nan 8.380 nan 0.000 0.467 60 G N 0.562 109.246 108.800 -0.193 0.000 2.141 60 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 60 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 60 G C -0.351 174.640 174.900 0.150 0.000 0.982 60 G CA -0.048 45.014 45.100 -0.063 0.000 0.662 60 G HN 0.542 nan 8.290 nan 0.000 0.527 61 H N -0.686 118.510 119.070 0.211 0.000 2.481 61 H HA 0.580 5.136 4.556 -0.001 0.000 0.339 61 H C 0.953 176.357 175.328 0.128 0.000 1.131 61 H CA -1.030 55.119 56.048 0.168 0.000 1.301 61 H CB 1.202 31.019 29.762 0.092 0.000 1.476 61 H HN 0.166 nan 8.280 nan 0.000 0.529 62 L N 2.576 123.897 121.223 0.164 0.000 2.456 62 L HA 0.026 4.366 4.340 -0.001 0.000 0.272 62 L C -0.306 176.571 176.870 0.012 0.000 1.189 62 L CA -0.295 54.498 54.840 -0.079 0.000 0.846 62 L CB 0.569 42.578 42.059 -0.083 0.000 1.111 62 L HN 0.389 nan 8.230 nan 0.000 0.475 63 V N 4.952 124.851 119.914 -0.024 0.000 2.318 63 V HA 0.220 4.339 4.120 -0.001 0.000 0.271 63 V C 0.824 176.977 176.094 0.098 0.000 1.030 63 V CA -0.305 62.031 62.300 0.060 0.000 0.844 63 V CB 0.897 32.760 31.823 0.066 0.000 1.015 63 V HN 0.710 nan 8.190 nan 0.000 0.460 64 R N 2.061 122.643 120.500 0.137 0.000 2.359 64 R HA 0.116 4.455 4.340 -0.001 0.000 0.231 64 R C 0.199 176.720 176.300 0.369 0.000 0.913 64 R CA 0.231 56.462 56.100 0.217 0.000 1.075 64 R CB 0.213 30.642 30.300 0.216 0.000 1.087 64 R HN 0.832 nan 8.270 nan 0.000 0.515 65 D N -0.660 119.940 120.400 0.333 0.000 2.571 65 D HA -0.024 4.615 4.640 -0.001 0.000 0.239 65 D C 0.018 176.549 176.300 0.386 0.000 1.267 65 D CA -0.376 53.913 54.000 0.482 0.000 0.823 65 D CB 0.122 41.111 40.800 0.315 0.000 1.056 65 D HN -0.051 nan 8.370 nan 0.000 0.494 66 S N -0.015 115.877 115.700 0.321 0.000 2.565 66 S HA 0.471 4.940 4.470 -0.001 0.000 0.276 66 S C -0.422 174.376 174.600 0.330 0.000 1.326 66 S CA -0.776 57.581 58.200 0.261 0.000 1.045 66 S CB 0.612 63.923 63.200 0.185 0.000 0.918 66 S HN 0.217 nan 8.310 nan 0.000 0.505 67 F N 3.113 123.140 119.950 0.127 0.000 2.507 67 F HA 0.752 5.279 4.527 -0.001 0.000 0.325 67 F C -1.606 174.263 175.800 0.115 0.000 1.116 67 F CA -1.181 56.881 58.000 0.102 0.000 0.930 67 F CB 1.235 40.247 39.000 0.020 0.000 1.146 67 F HN 0.566 nan 8.300 nan 0.000 0.447 68 L N 4.762 125.528 121.223 -0.762 0.000 2.370 68 L HA 0.564 4.904 4.340 -0.001 0.000 0.266 68 L C -1.107 175.299 176.870 -0.773 0.000 1.002 68 L CA -0.548 53.935 54.840 -0.594 0.000 0.818 68 L CB 2.385 44.056 42.059 -0.646 0.000 1.325 68 L HN 0.561 nan 8.230 nan 0.000 0.418 69 E N 1.353 121.327 120.200 -0.377 0.000 2.272 69 E HA 0.696 5.045 4.350 -0.001 0.000 0.269 69 E C -1.359 175.131 176.600 -0.182 0.000 0.877 69 E CA -0.881 55.333 56.400 -0.310 0.000 0.755 69 E CB 3.052 32.750 29.700 -0.003 0.000 1.192 69 E HN 0.380 nan 8.360 nan 0.000 0.422 70 V N -0.608 119.135 119.914 -0.284 0.000 2.864 70 V HA 0.684 4.804 4.120 -0.001 0.000 0.314 70 V C -1.052 175.148 176.094 0.177 0.000 1.073 70 V CA -0.804 61.449 62.300 -0.078 0.000 0.956 70 V CB 2.293 34.007 31.823 -0.181 0.000 1.023 70 V HN 0.844 nan 8.190 nan 0.000 0.435 71 W N 5.284 126.628 121.300 0.073 0.000 3.036 71 W HA 0.636 5.296 4.660 -0.000 0.000 0.337 71 W C -1.512 175.156 176.519 0.248 0.000 1.055 71 W CA -0.391 57.091 57.345 0.228 0.000 1.248 71 W CB 2.052 31.685 29.460 0.289 0.000 1.335 71 W HN 1.049 nan 8.180 nan 0.000 0.446 72 Q N 3.797 123.455 119.800 -0.237 0.000 2.511 72 Q HA 0.790 5.129 4.340 -0.001 0.000 0.289 72 Q C -1.381 174.158 176.000 -0.768 0.000 1.021 72 Q CA -0.946 54.649 55.803 -0.348 0.000 0.785 72 Q CB 2.021 30.650 28.738 -0.181 0.000 1.472 72 Q HN 0.356 nan 8.270 nan 0.000 0.411 73 A N 1.135 123.305 122.820 -1.084 0.000 2.287 73 A HA 0.471 4.791 4.320 -0.001 0.000 0.273 73 A C -0.343 176.913 177.584 -0.547 0.000 1.091 73 A CA 0.060 51.426 52.037 -1.119 0.000 0.817 73 A CB 0.065 18.454 19.000 -1.019 0.000 1.069 73 A HN 0.881 nan 8.150 nan 0.000 0.492 74 D N -0.215 119.882 120.400 -0.506 0.000 2.414 74 D HA 0.393 5.033 4.640 -0.001 0.000 0.259 74 D C 1.106 177.060 176.300 -0.577 0.000 1.269 74 D CA 0.187 53.722 54.000 -0.776 0.000 1.028 74 D CB 0.220 40.634 40.800 -0.642 0.000 1.093 74 D HN 0.455 nan 8.370 nan 0.000 0.545 75 A N -0.353 122.124 122.820 -0.571 0.000 2.019 75 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 75 A C 1.518 178.937 177.584 -0.276 0.000 1.164 75 A CA 1.081 52.890 52.037 -0.380 0.000 0.644 75 A CB -0.733 18.067 19.000 -0.333 0.000 0.805 75 A HN 0.549 nan 8.150 nan 0.000 0.449 76 N N -0.445 118.101 118.700 -0.257 0.000 2.383 76 N HA 0.152 4.892 4.740 -0.001 0.000 0.192 76 N C 0.945 176.348 175.510 -0.178 0.000 1.141 76 N CA 0.905 53.847 53.050 -0.179 0.000 0.851 76 N CB 0.213 38.619 38.487 -0.135 0.000 0.976 76 N HN 0.615 nan 8.380 nan 0.000 0.465 77 G N 1.156 109.810 108.800 -0.244 0.000 2.225 77 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.264 77 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.264 77 G C -0.293 174.465 174.900 -0.237 0.000 1.060 77 G CA -0.023 44.928 45.100 -0.248 0.000 0.833 77 G HN 0.416 nan 8.290 nan 0.000 0.498 78 E N -0.800 119.230 120.200 -0.283 0.000 2.210 78 E HA 0.606 4.955 4.350 -0.001 0.000 0.266 78 E C -0.667 175.767 176.600 -0.276 0.000 0.883 78 E CA -1.009 55.278 56.400 -0.188 0.000 0.761 78 E CB 0.979 30.617 29.700 -0.103 0.000 1.156 78 E HN 0.233 nan 8.360 nan 0.000 0.412 79 Y N 2.601 122.856 120.300 -0.076 0.000 2.404 79 Y HA 0.141 4.690 4.550 -0.000 0.000 0.344 79 Y C 0.061 175.965 175.900 0.007 0.000 0.995 79 Y CA -0.414 57.611 58.100 -0.125 0.000 1.201 79 Y CB 1.027 39.446 38.460 -0.069 0.000 1.151 79 Y HN 0.257 nan 8.280 nan 0.000 0.517 80 Q N 4.273 124.142 119.800 0.116 0.000 2.509 80 Q HA 0.064 4.403 4.340 -0.001 0.000 0.230 80 Q C 0.327 176.510 176.000 0.305 0.000 1.089 80 Q CA -0.203 55.707 55.803 0.179 0.000 0.901 80 Q CB 0.820 29.653 28.738 0.159 0.000 1.208 80 Q HN 0.833 nan 8.270 nan 0.000 0.529 81 D N 0.453 121.085 120.400 0.386 0.000 2.289 81 D HA -0.058 4.581 4.640 -0.001 0.000 0.207 81 D C 0.202 176.679 176.300 0.294 0.000 0.966 81 D CA 0.062 54.343 54.000 0.468 0.000 0.868 81 D CB 0.345 41.386 40.800 0.401 0.000 0.943 81 D HN 0.278 nan 8.370 nan 0.000 0.514 82 A N 0.835 123.780 122.820 0.208 0.000 2.671 82 A HA 0.183 4.502 4.320 -0.001 0.000 0.306 82 A C -0.823 176.855 177.584 0.157 0.000 1.473 82 A CA -0.529 51.601 52.037 0.155 0.000 1.155 82 A CB -1.047 18.014 19.000 0.103 0.000 1.123 82 A HN 0.271 nan 8.150 nan 0.000 0.545 83 Y N 3.522 123.877 120.300 0.093 0.000 2.569 83 Y HA 0.268 4.818 4.550 -0.000 0.000 0.332 83 Y C 0.227 176.169 175.900 0.069 0.000 1.120 83 Y CA 0.856 59.012 58.100 0.093 0.000 1.416 83 Y CB 0.293 38.811 38.460 0.096 0.000 1.210 83 Y HN 0.705 nan 8.280 nan 0.000 0.528 84 N N 5.724 124.188 118.700 -0.393 0.000 2.406 84 N HA 0.137 4.877 4.740 -0.001 0.000 0.283 84 N C -0.144 175.179 175.510 -0.313 0.000 1.074 84 N CA -0.483 52.444 53.050 -0.204 0.000 0.916 84 N CB 1.293 39.735 38.487 -0.074 0.000 1.639 84 N HN 0.809 nan 8.380 nan 0.000 0.485 85 L N 1.778 122.910 121.223 -0.152 0.000 2.275 85 L HA -0.023 4.317 4.340 -0.001 0.000 0.215 85 L C 1.600 178.434 176.870 -0.058 0.000 1.119 85 L CA 1.026 55.814 54.840 -0.087 0.000 0.790 85 L CB 0.031 42.108 42.059 0.030 0.000 0.919 85 L HN 0.605 nan 8.230 nan 0.000 0.443 86 E N -0.263 119.908 120.200 -0.048 0.000 2.216 86 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 86 E C 0.370 176.953 176.600 -0.028 0.000 0.988 86 E CA -0.083 56.303 56.400 -0.023 0.000 0.834 86 E CB 0.173 29.868 29.700 -0.009 0.000 0.772 86 E HN 0.453 nan 8.360 nan 0.000 0.479 87 N N 0.225 118.889 118.700 -0.060 0.000 2.416 87 N HA -0.023 4.717 4.740 -0.001 0.000 0.246 87 N C 0.411 175.913 175.510 -0.013 0.000 1.260 87 N CA 0.328 53.354 53.050 -0.040 0.000 0.897 87 N CB 0.879 39.318 38.487 -0.080 0.000 1.110 87 N HN 0.036 nan 8.380 nan 0.000 0.439 88 A N 0.728 123.572 122.820 0.040 0.000 2.072 88 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 88 A C 0.162 177.841 177.584 0.158 0.000 1.156 88 A CA 0.779 52.867 52.037 0.085 0.000 0.701 88 A CB -0.127 18.928 19.000 0.092 0.000 0.816 88 A HN 0.543 nan 8.150 nan 0.000 0.458 89 F N 0.068 119.993 119.950 -0.041 0.000 2.574 89 F HA 0.511 5.037 4.527 -0.001 0.000 0.313 89 F C -1.663 174.100 175.800 -0.063 0.000 1.130 89 F CA -1.381 56.585 58.000 -0.057 0.000 0.936 89 F CB 1.505 40.458 39.000 -0.078 0.000 1.219 89 F HN -0.050 nan 8.300 nan 0.000 0.445 90 N N 3.343 121.432 118.700 -1.018 0.000 2.296 90 N HA 0.212 4.952 4.740 -0.001 0.000 0.294 90 N C -0.084 174.823 175.510 -1.006 0.000 1.033 90 N CA -0.414 52.226 53.050 -0.682 0.000 0.839 90 N CB 2.184 40.442 38.487 -0.383 0.000 1.395 90 N HN 0.548 nan 8.380 nan 0.000 0.479 91 S N 0.676 116.128 115.700 -0.414 0.000 2.453 91 S HA 0.045 4.515 4.470 -0.001 0.000 0.231 91 S C 0.265 174.927 174.600 0.104 0.000 1.005 91 S CA 0.617 58.651 58.200 -0.277 0.000 0.949 91 S CB -0.078 62.833 63.200 -0.482 0.000 0.774 91 S HN 0.527 nan 8.310 nan 0.000 0.510 92 F N 0.805 120.924 119.950 0.281 0.000 2.469 92 F HA 0.671 5.198 4.527 -0.001 0.000 0.332 92 F C 0.255 176.188 175.800 0.222 0.000 1.103 92 F CA -0.434 57.808 58.000 0.403 0.000 0.979 92 F CB 1.306 40.580 39.000 0.458 0.000 1.137 92 F HN 0.000 nan 8.300 nan 0.000 0.463 93 G N 4.620 112.992 108.800 -0.712 0.000 2.684 93 G HA2 0.679 4.638 3.960 -0.001 0.000 0.290 93 G HA3 0.679 4.638 3.960 -0.001 0.000 0.290 93 G C -1.922 172.488 174.900 -0.817 0.000 1.425 93 G CA -1.108 43.659 45.100 -0.555 0.000 0.822 93 G HN 0.695 nan 8.290 nan 0.000 0.482 94 R N -0.757 119.423 120.500 -0.533 0.000 2.725 94 R HA 0.795 5.134 4.340 -0.001 0.000 0.277 94 R C -1.187 174.626 176.300 -0.811 0.000 0.987 94 R CA -0.706 55.074 56.100 -0.533 0.000 0.901 94 R CB 2.619 32.867 30.300 -0.086 0.000 1.207 94 R HN 0.620 nan 8.270 nan 0.000 0.463 95 T N -0.091 113.969 114.554 -0.823 0.000 2.792 95 T HA 0.825 5.175 4.350 -0.001 0.000 0.303 95 T C -1.886 172.611 174.700 -0.339 0.000 1.310 95 T CA -0.386 61.219 62.100 -0.825 0.000 1.007 95 T CB 1.878 70.408 68.868 -0.563 0.000 1.335 95 T HN 0.718 nan 8.240 nan 0.000 0.504 96 A N 1.142 123.975 122.820 0.021 0.000 2.612 96 A HA 0.758 5.077 4.320 -0.001 0.000 0.293 96 A C -0.224 177.530 177.584 0.285 0.000 1.075 96 A CA -0.453 51.751 52.037 0.279 0.000 0.680 96 A CB 1.135 20.506 19.000 0.618 0.000 1.279 96 A HN 1.110 nan 8.150 nan 0.000 0.411 97 T N -0.107 114.618 114.554 0.284 0.000 2.889 97 T HA 0.546 4.896 4.350 -0.001 0.000 0.291 97 T C 0.521 175.264 174.700 0.072 0.000 0.995 97 T CA 0.311 62.546 62.100 0.226 0.000 1.092 97 T CB 0.515 69.529 68.868 0.242 0.000 0.954 97 T HN 1.522 nan 8.240 nan 0.000 0.506 98 T N 1.389 115.959 114.554 0.026 0.000 2.902 98 T HA 0.127 4.477 4.350 -0.001 0.000 0.301 98 T C 0.677 175.386 174.700 0.016 0.000 1.012 98 T CA -0.624 61.431 62.100 -0.074 0.000 1.151 98 T CB -0.174 68.683 68.868 -0.017 0.000 0.946 98 T HN 0.436 nan 8.240 nan 0.000 0.542 99 F N 1.430 121.399 119.950 0.032 0.000 2.408 99 F HA 0.027 4.553 4.527 -0.001 0.000 0.300 99 F C 1.793 177.607 175.800 0.024 0.000 1.090 99 F CA 0.088 58.101 58.000 0.022 0.000 1.427 99 F CB -0.742 38.258 39.000 0.001 0.000 1.070 99 F HN 0.691 nan 8.300 nan 0.000 0.549 100 D N 0.139 120.633 120.400 0.155 0.000 2.626 100 D HA 0.152 4.792 4.640 -0.001 0.000 0.260 100 D C 2.212 178.553 176.300 0.068 0.000 1.281 100 D CA 0.462 54.521 54.000 0.098 0.000 1.098 100 D CB -0.862 39.980 40.800 0.071 0.000 0.923 100 D HN 0.022 nan 8.370 nan 0.000 0.233 101 A N 0.224 123.070 122.820 0.043 0.000 2.023 101 A HA -0.009 4.311 4.320 -0.001 0.000 0.223 101 A C 1.933 179.528 177.584 0.018 0.000 1.180 101 A CA 3.222 55.274 52.037 0.026 0.000 0.659 101 A CB -1.563 17.445 19.000 0.013 0.000 0.817 101 A HN 1.200 nan 8.150 nan 0.000 0.466 102 G N -1.033 107.786 108.800 0.033 0.000 2.256 102 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.272 102 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.272 102 G C -0.189 174.715 174.900 0.006 0.000 1.076 102 G CA 0.622 45.744 45.100 0.036 0.000 0.882 102 G HN 0.947 nan 8.290 nan 0.000 0.497 103 E N -0.073 120.125 120.200 -0.003 0.000 2.238 103 E HA 0.625 4.975 4.350 -0.001 0.000 0.267 103 E C 0.600 177.195 176.600 -0.008 0.000 0.887 103 E CA -1.435 54.916 56.400 -0.082 0.000 0.769 103 E CB 1.321 30.946 29.700 -0.125 0.000 1.187 103 E HN 0.435 nan 8.360 nan 0.000 0.416 104 W N 2.461 123.756 121.300 -0.008 0.000 2.576 104 W HA 0.689 5.349 4.660 -0.000 0.000 0.360 104 W C -0.986 175.501 176.519 -0.054 0.000 1.109 104 W CA -0.870 56.457 57.345 -0.031 0.000 1.237 104 W CB 0.795 30.226 29.460 -0.049 0.000 1.369 104 W HN 0.548 nan 8.180 nan 0.000 0.609 105 T N -0.568 114.151 114.554 0.275 0.000 2.900 105 T HA 0.759 5.108 4.350 -0.001 0.000 0.303 105 T C -1.500 173.242 174.700 0.069 0.000 1.142 105 T CA -0.869 61.275 62.100 0.073 0.000 1.007 105 T CB 2.187 71.011 68.868 -0.073 0.000 1.156 105 T HN 0.525 nan 8.240 nan 0.000 0.490 106 L N 1.926 123.112 121.223 -0.062 0.000 2.455 106 L HA 0.503 4.843 4.340 -0.001 0.000 0.264 106 L C -0.843 175.818 176.870 -0.349 0.000 0.968 106 L CA -0.933 53.816 54.840 -0.152 0.000 0.827 106 L CB 2.350 44.425 42.059 0.026 0.000 1.317 106 L HN 0.770 nan 8.230 nan 0.000 0.407 107 H N 1.660 120.760 119.070 0.050 0.000 2.595 107 H HA 0.548 5.103 4.556 -0.001 0.000 0.313 107 H C -0.476 174.894 175.328 0.070 0.000 1.023 107 H CA -0.163 55.930 56.048 0.075 0.000 1.218 107 H CB 2.095 31.904 29.762 0.079 0.000 1.403 107 H HN 0.544 nan 8.280 nan 0.000 0.477 108 T N 1.553 116.192 114.554 0.143 0.000 2.630 108 T HA 0.453 4.803 4.350 -0.001 0.000 0.300 108 T C -1.042 173.647 174.700 -0.017 0.000 1.261 108 T CA -0.379 61.792 62.100 0.119 0.000 1.060 108 T CB 1.060 70.005 68.868 0.129 0.000 1.670 108 T HN 0.369 nan 8.240 nan 0.000 0.473 109 V N 0.086 119.951 119.914 -0.080 0.000 2.960 109 V HA 0.745 4.865 4.120 -0.001 0.000 0.315 109 V C -0.340 175.627 176.094 -0.212 0.000 1.087 109 V CA -1.086 61.056 62.300 -0.263 0.000 0.982 109 V CB 1.590 33.120 31.823 -0.489 0.000 1.039 109 V HN 0.916 nan 8.190 nan 0.000 0.437 110 K N 3.807 124.050 120.400 -0.261 0.000 2.412 110 K HA 0.352 4.671 4.320 -0.001 0.000 0.284 110 K C -2.320 174.070 176.600 -0.351 0.000 1.046 110 K CA -1.479 54.584 56.287 -0.373 0.000 0.999 110 K CB 0.710 32.933 32.500 -0.463 0.000 0.941 110 K HN 0.693 nan 8.250 nan 0.000 0.474 111 P HA 0.071 nan 4.420 nan 0.000 0.275 111 P C -0.163 176.960 177.300 -0.295 0.000 1.227 111 P CA -0.357 62.547 63.100 -0.327 0.000 0.781 111 P CB 1.144 32.656 31.700 -0.314 0.000 0.906 112 G N 1.634 110.254 108.800 -0.300 0.000 2.616 112 G HA2 0.335 4.295 3.960 -0.001 0.000 0.268 112 G HA3 0.335 4.295 3.960 -0.001 0.000 0.268 112 G C -0.412 174.375 174.900 -0.188 0.000 1.213 112 G CA -0.585 44.383 45.100 -0.221 0.000 0.926 112 G HN 0.369 nan 8.290 nan 0.000 0.523 113 V N 0.202 120.049 119.914 -0.112 0.000 2.614 113 V HA 0.366 4.486 4.120 -0.001 0.000 0.291 113 V C 0.689 176.760 176.094 -0.038 0.000 1.049 113 V CA -0.244 62.027 62.300 -0.048 0.000 1.038 113 V CB 0.812 32.627 31.823 -0.012 0.000 0.980 113 V HN 0.713 nan 8.190 nan 0.000 0.481 114 V N 2.571 122.496 119.914 0.019 0.000 2.864 114 V HA 0.732 4.852 4.120 -0.001 0.000 0.314 114 V C -0.400 175.744 176.094 0.084 0.000 1.073 114 V CA -1.046 61.291 62.300 0.061 0.000 0.956 114 V CB 2.233 34.129 31.823 0.121 0.000 1.023 114 V HN 0.706 nan 8.190 nan 0.000 0.435 115 N N 2.881 121.621 118.700 0.067 0.000 2.492 115 N HA 0.413 5.153 4.740 -0.001 0.000 0.289 115 N C -0.250 175.288 175.510 0.046 0.000 1.133 115 N CA -0.388 52.692 53.050 0.049 0.000 0.961 115 N CB 1.156 39.663 38.487 0.033 0.000 1.186 115 N HN 1.045 nan 8.380 nan 0.000 0.493 116 N N -0.384 118.331 118.700 0.025 0.000 2.366 116 N HA 0.208 4.948 4.740 -0.001 0.000 0.277 116 N C 0.743 176.254 175.510 0.002 0.000 1.275 116 N CA -0.321 52.730 53.050 0.002 0.000 0.964 116 N CB -0.108 38.368 38.487 -0.018 0.000 1.167 116 N HN 0.422 nan 8.380 nan 0.000 0.568 117 A N -0.656 122.158 122.820 -0.011 0.000 1.978 117 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 117 A C 1.962 179.545 177.584 -0.002 0.000 1.170 117 A CA 2.034 54.066 52.037 -0.007 0.000 0.636 117 A CB -1.369 17.623 19.000 -0.014 0.000 0.810 117 A HN 0.887 nan 8.150 nan 0.000 0.448 118 A N -2.055 120.763 122.820 -0.003 0.000 2.238 118 A HA 0.418 4.738 4.320 -0.001 0.000 0.208 118 A C 1.762 179.348 177.584 0.003 0.000 1.177 118 A CA 1.162 53.199 52.037 -0.000 0.000 0.804 118 A CB -0.857 18.142 19.000 -0.002 0.000 0.823 118 A HN 1.870 nan 8.150 nan 0.000 0.482 119 G N -1.685 107.119 108.800 0.006 0.000 2.175 119 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.244 119 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.244 119 G C 0.125 175.032 174.900 0.011 0.000 0.982 119 G CA 0.078 45.184 45.100 0.010 0.000 0.641 119 G HN 0.868 nan 8.290 nan 0.000 0.527 120 V N 2.494 122.414 119.914 0.010 0.000 2.461 120 V HA 0.479 4.598 4.120 -0.001 0.000 0.275 120 V C -1.345 174.762 176.094 0.022 0.000 1.047 120 V CA -1.660 60.647 62.300 0.013 0.000 0.955 120 V CB 1.361 33.188 31.823 0.007 0.000 0.988 120 V HN 0.215 nan 8.190 nan 0.000 0.471 121 P HA 0.209 nan 4.420 nan 0.000 0.271 121 P C -0.628 176.706 177.300 0.058 0.000 1.216 121 P CA -0.075 63.050 63.100 0.041 0.000 0.771 121 P CB 0.735 32.455 31.700 0.033 0.000 0.864 122 M N 2.063 121.717 119.600 0.090 0.000 2.367 122 M HA 0.473 4.953 4.480 -0.001 0.000 0.339 122 M C 0.630 177.049 176.300 0.198 0.000 1.177 122 M CA -0.776 54.603 55.300 0.131 0.000 1.068 122 M CB 1.796 34.473 32.600 0.129 0.000 1.602 122 M HN 0.344 nan 8.290 nan 0.000 0.457 123 A N 3.381 126.365 122.820 0.273 0.000 2.445 123 A HA 0.437 4.757 4.320 -0.001 0.000 0.242 123 A C -2.451 175.344 177.584 0.351 0.000 1.075 123 A CA -1.183 51.041 52.037 0.311 0.000 0.777 123 A CB -0.766 18.472 19.000 0.397 0.000 1.013 123 A HN 0.442 nan 8.150 nan 0.000 0.493 124 P HA 0.102 nan 4.420 nan 0.000 0.261 124 P C -0.541 176.810 177.300 0.084 0.000 1.173 124 P CA 1.086 64.248 63.100 0.104 0.000 0.760 124 P CB 0.195 31.938 31.700 0.071 0.000 0.783 125 H N 1.411 120.390 119.070 -0.150 0.000 3.042 125 H HA 0.528 5.084 4.556 -0.001 0.000 0.346 125 H C -1.496 173.672 175.328 -0.268 0.000 1.294 125 H CA -0.981 54.791 56.048 -0.460 0.000 1.141 125 H CB 0.597 29.782 29.762 -0.961 0.000 1.872 125 H HN 0.156 nan 8.280 nan 0.000 0.541 126 I N 2.016 122.420 120.570 -0.276 0.000 2.465 126 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 126 I C -0.373 175.734 176.117 -0.016 0.000 1.014 126 I CA -0.878 60.333 61.300 -0.149 0.000 1.093 126 I CB 1.765 39.673 38.000 -0.153 0.000 1.267 126 I HN 0.385 nan 8.210 nan 0.000 0.431 127 N N 7.411 126.191 118.700 0.133 0.000 2.472 127 N HA 0.508 5.248 4.740 -0.001 0.000 0.277 127 N C -0.770 174.859 175.510 0.199 0.000 1.081 127 N CA -0.062 53.127 53.050 0.231 0.000 0.973 127 N CB 1.891 40.590 38.487 0.353 0.000 1.105 127 N HN 0.429 nan 8.380 nan 0.000 0.470 128 I N 0.808 121.505 120.570 0.213 0.000 2.545 128 I HA 0.227 4.396 4.170 -0.001 0.000 0.292 128 I C -0.266 175.983 176.117 0.220 0.000 1.040 128 I CA -0.639 60.751 61.300 0.149 0.000 1.068 128 I CB 1.917 39.957 38.000 0.067 0.000 1.251 128 I HN 0.218 nan 8.210 nan 0.000 0.424 129 S N 6.134 121.918 115.700 0.139 0.000 2.478 129 S HA 0.577 5.046 4.470 -0.001 0.000 0.312 129 S C -0.766 173.765 174.600 -0.115 0.000 1.094 129 S CA -0.486 57.725 58.200 0.019 0.000 1.081 129 S CB 1.779 65.034 63.200 0.092 0.000 1.007 129 S HN 0.415 nan 8.310 nan 0.000 0.475 130 L N 4.232 125.288 121.223 -0.280 0.000 2.313 130 L HA 0.753 5.093 4.340 -0.001 0.000 0.283 130 L C -1.763 174.902 176.870 -0.342 0.000 1.013 130 L CA -0.192 54.534 54.840 -0.190 0.000 0.816 130 L CB 0.206 42.211 42.059 -0.091 0.000 1.236 130 L HN 0.511 nan 8.230 nan 0.000 0.419 131 F N 4.222 124.212 119.950 0.066 0.000 2.561 131 F HA 0.951 5.478 4.527 -0.001 0.000 0.321 131 F C 0.302 176.154 175.800 0.087 0.000 1.065 131 F CA -0.156 57.905 58.000 0.101 0.000 0.934 131 F CB 2.034 41.146 39.000 0.187 0.000 1.215 131 F HN 0.754 nan 8.300 nan 0.000 0.471 132 A N 1.495 124.449 122.820 0.223 0.000 2.549 132 A HA 0.456 4.775 4.320 -0.001 0.000 0.297 132 A C -1.060 176.557 177.584 0.054 0.000 0.983 132 A CA -1.110 51.002 52.037 0.125 0.000 0.654 132 A CB 0.826 19.896 19.000 0.118 0.000 1.319 132 A HN 0.855 nan 8.150 nan 0.000 0.428 133 R N 0.583 121.094 120.500 0.018 0.000 2.583 133 R HA 0.336 4.676 4.340 -0.001 0.000 0.274 133 R C 1.145 177.442 176.300 -0.005 0.000 0.998 133 R CA 1.944 58.032 56.100 -0.020 0.000 1.081 133 R CB -0.096 30.171 30.300 -0.055 0.000 0.940 133 R HN 2.593 nan 8.270 nan 0.000 0.413 134 G N 3.766 112.558 108.800 -0.014 0.000 2.179 134 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 134 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 134 G C 0.141 175.027 174.900 -0.025 0.000 0.977 134 G CA 0.296 45.387 45.100 -0.015 0.000 0.641 134 G HN 0.597 nan 8.290 nan 0.000 0.533 135 I N 1.544 122.100 120.570 -0.023 0.000 2.371 135 I HA 0.241 4.410 4.170 -0.001 0.000 0.282 135 I C 0.902 177.002 176.117 -0.029 0.000 1.031 135 I CA -0.977 60.292 61.300 -0.051 0.000 1.180 135 I CB 1.137 39.094 38.000 -0.073 0.000 1.336 135 I HN -0.083 nan 8.210 nan 0.000 0.467 136 N N 5.152 123.825 118.700 -0.045 0.000 2.142 136 N HA 0.034 4.773 4.740 -0.001 0.000 0.186 136 N C 0.329 175.828 175.510 -0.018 0.000 1.023 136 N CA 1.343 54.377 53.050 -0.026 0.000 0.852 136 N CB 0.677 39.144 38.487 -0.034 0.000 0.998 136 N HN 0.527 nan 8.380 nan 0.000 0.424 137 I N 1.529 122.054 120.570 -0.074 0.000 2.534 137 I HA 0.072 4.242 4.170 -0.001 0.000 0.288 137 I C -0.411 175.549 176.117 -0.263 0.000 1.077 137 I CA -0.894 60.340 61.300 -0.110 0.000 1.051 137 I CB 1.392 39.301 38.000 -0.151 0.000 1.234 137 I HN 0.149 nan 8.210 nan 0.000 0.425 138 H N 6.804 125.661 119.070 -0.356 0.000 3.016 138 H HA 0.160 4.716 4.556 -0.001 0.000 0.345 138 H C -1.355 173.575 175.328 -0.663 0.000 1.066 138 H CA -0.120 55.525 56.048 -0.672 0.000 1.390 138 H CB 0.402 29.346 29.762 -1.364 0.000 1.344 138 H HN 0.476 nan 8.280 nan 0.000 0.605 139 L N 3.506 124.349 121.223 -0.634 0.000 2.289 139 L HA 0.240 4.579 4.340 -0.001 0.000 0.285 139 L C 0.425 177.065 176.870 -0.384 0.000 1.049 139 L CA -0.630 53.850 54.840 -0.599 0.000 0.804 139 L CB 0.948 42.457 42.059 -0.917 0.000 1.195 139 L HN 0.567 nan 8.230 nan 0.000 0.428 140 H N 1.389 120.492 119.070 0.055 0.000 2.458 140 H HA 0.502 5.058 4.556 -0.001 0.000 0.330 140 H C -0.392 175.231 175.328 0.493 0.000 1.111 140 H CA -0.164 56.061 56.048 0.294 0.000 1.245 140 H CB 2.274 32.259 29.762 0.371 0.000 1.456 140 H HN 0.534 nan 8.280 nan 0.000 0.488 141 T N 2.177 117.093 114.554 0.604 0.000 2.787 141 T HA 0.507 4.857 4.350 -0.001 0.000 0.297 141 T C -0.985 174.003 174.700 0.480 0.000 1.221 141 T CA -0.791 61.611 62.100 0.503 0.000 1.006 141 T CB 1.757 70.828 68.868 0.339 0.000 1.328 141 T HN 0.612 nan 8.240 nan 0.000 0.509 142 R N 1.124 121.880 120.500 0.425 0.000 2.686 142 R HA 0.602 4.942 4.340 -0.001 0.000 0.283 142 R C -1.257 174.977 176.300 -0.110 0.000 0.978 142 R CA -0.841 55.372 56.100 0.190 0.000 0.897 142 R CB 2.147 32.580 30.300 0.221 0.000 1.192 142 R HN 0.519 nan 8.270 nan 0.000 0.457 143 L N 3.276 124.227 121.223 -0.453 0.000 2.272 143 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 143 L C -1.419 174.963 176.870 -0.813 0.000 1.032 143 L CA -0.476 53.840 54.840 -0.873 0.000 0.810 143 L CB 0.466 41.933 42.059 -0.986 0.000 1.205 143 L HN 0.552 nan 8.230 nan 0.000 0.422 144 Y N 3.599 123.532 120.300 -0.612 0.000 2.567 144 Y HA 0.535 5.084 4.550 -0.001 0.000 0.333 144 Y C -0.661 174.800 175.900 -0.732 0.000 1.106 144 Y CA -0.361 57.431 58.100 -0.513 0.000 1.157 144 Y CB 1.754 40.120 38.460 -0.156 0.000 1.277 144 Y HN 0.351 nan 8.280 nan 0.000 0.490 145 F N 1.075 121.026 119.950 0.002 0.000 2.444 145 F HA 0.207 4.734 4.527 -0.000 0.000 0.342 145 F C 0.986 176.814 175.800 0.047 0.000 1.121 145 F CA -1.251 56.668 58.000 -0.136 0.000 0.997 145 F CB 1.086 39.899 39.000 -0.312 0.000 1.130 145 F HN 0.571 nan 8.300 nan 0.000 0.454 146 D N 0.414 120.979 120.400 0.275 0.000 2.265 146 D HA -0.224 4.415 4.640 -0.001 0.000 0.208 146 D C 0.936 177.365 176.300 0.215 0.000 0.977 146 D CA 1.354 55.490 54.000 0.226 0.000 0.871 146 D CB -0.479 40.445 40.800 0.207 0.000 0.925 146 D HN 0.581 nan 8.370 nan 0.000 0.485 147 D N -0.294 120.269 120.400 0.272 0.000 2.328 147 D HA -0.054 4.585 4.640 -0.001 0.000 0.226 147 D C 0.375 176.761 176.300 0.143 0.000 1.066 147 D CA 0.049 54.163 54.000 0.189 0.000 0.861 147 D CB -0.214 40.706 40.800 0.199 0.000 0.912 147 D HN 0.122 nan 8.370 nan 0.000 0.521 148 E N 0.191 120.491 120.200 0.167 0.000 2.815 148 E HA 0.328 4.678 4.350 -0.001 0.000 0.211 148 E C 1.170 177.839 176.600 0.114 0.000 1.004 148 E CA -0.277 56.203 56.400 0.134 0.000 1.173 148 E CB 0.892 30.704 29.700 0.186 0.000 1.163 148 E HN 0.279 nan 8.360 nan 0.000 0.449 149 A N 0.801 123.676 122.820 0.092 0.000 1.903 149 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 149 A C 2.108 179.719 177.584 0.045 0.000 1.191 149 A CA 1.671 53.746 52.037 0.063 0.000 0.638 149 A CB -0.268 18.764 19.000 0.053 0.000 0.823 149 A HN 0.276 nan 8.150 nan 0.000 0.451 150 Q N -0.992 118.834 119.800 0.044 0.000 2.084 150 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 150 Q C 2.457 178.478 176.000 0.036 0.000 0.978 150 Q CA 1.548 57.370 55.803 0.032 0.000 0.844 150 Q CB -0.381 28.373 28.738 0.027 0.000 0.898 150 Q HN 0.717 nan 8.270 nan 0.000 0.426 151 A N 1.225 124.077 122.820 0.053 0.000 1.873 151 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 151 A C 1.740 179.362 177.584 0.064 0.000 1.186 151 A CA 1.483 53.559 52.037 0.066 0.000 0.616 151 A CB -0.501 18.556 19.000 0.095 0.000 0.823 151 A HN 0.290 nan 8.150 nan 0.000 0.442 152 N N 0.821 119.559 118.700 0.063 0.000 2.149 152 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 152 N C 1.771 177.255 175.510 -0.044 0.000 1.019 152 N CA 1.625 54.674 53.050 -0.002 0.000 0.857 152 N CB -0.621 37.862 38.487 -0.006 0.000 0.997 152 N HN 0.480 nan 8.380 nan 0.000 0.426 153 A N 0.887 123.698 122.820 -0.014 0.000 1.972 153 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 153 A C 1.720 179.294 177.584 -0.017 0.000 1.169 153 A CA 1.317 53.343 52.037 -0.018 0.000 0.635 153 A CB -0.118 18.880 19.000 -0.003 0.000 0.810 153 A HN 0.233 nan 8.150 nan 0.000 0.446 154 K N -1.258 119.140 120.400 -0.004 0.000 2.399 154 K HA 0.143 4.463 4.320 -0.001 0.000 0.204 154 K C -0.140 176.462 176.600 0.002 0.000 1.023 154 K CA -0.271 56.016 56.287 0.000 0.000 1.127 154 K CB -0.021 32.485 32.500 0.011 0.000 0.856 154 K HN 0.412 nan 8.250 nan 0.000 0.514 155 C N 3.789 123.084 119.300 -0.008 0.000 2.627 155 C HA 0.135 4.594 4.460 -0.001 0.000 0.404 155 C C -0.846 174.132 174.990 -0.020 0.000 1.340 155 C CA -1.864 57.156 59.018 0.003 0.000 1.758 155 C CB 0.411 28.151 27.740 0.001 0.000 2.501 155 C HN 0.321 nan 8.230 nan 0.000 0.588 156 P HA -0.109 nan 4.420 nan 0.000 0.218 156 P C 1.542 178.820 177.300 -0.037 0.000 1.149 156 P CA 1.481 64.569 63.100 -0.021 0.000 0.817 156 P CB -0.006 31.683 31.700 -0.018 0.000 0.785 157 V N -0.147 119.736 119.914 -0.053 0.000 2.283 157 V HA -0.174 3.946 4.120 -0.001 0.000 0.243 157 V C 2.627 178.702 176.094 -0.031 0.000 1.039 157 V CA 1.301 63.551 62.300 -0.083 0.000 1.016 157 V CB -1.326 30.392 31.823 -0.175 0.000 0.650 157 V HN -0.010 nan 8.190 nan 0.000 0.449 158 L N 0.834 122.012 121.223 -0.074 0.000 2.079 158 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 158 L C 2.142 178.985 176.870 -0.044 0.000 1.081 158 L CA 1.712 56.484 54.840 -0.113 0.000 0.752 158 L CB -1.271 40.595 42.059 -0.323 0.000 0.896 158 L HN 0.357 nan 8.230 nan 0.000 0.433 159 N N -0.822 117.855 118.700 -0.038 0.000 2.520 159 N HA -0.083 4.656 4.740 -0.001 0.000 0.185 159 N C 1.746 177.257 175.510 0.002 0.000 1.068 159 N CA 0.680 53.718 53.050 -0.020 0.000 0.911 159 N CB -0.014 38.461 38.487 -0.020 0.000 0.961 159 N HN 0.378 nan 8.380 nan 0.000 0.446 160 L N 0.259 121.495 121.223 0.020 0.000 2.341 160 L HA 0.144 4.483 4.340 -0.001 0.000 0.214 160 L C 0.461 177.370 176.870 0.064 0.000 1.115 160 L CA 0.180 55.046 54.840 0.043 0.000 0.820 160 L CB 0.041 42.130 42.059 0.051 0.000 0.944 160 L HN -0.015 nan 8.230 nan 0.000 0.452 161 I N 0.306 120.916 120.570 0.067 0.000 2.436 161 I HA -0.055 4.114 4.170 -0.001 0.000 0.289 161 I C 1.454 177.583 176.117 0.020 0.000 1.083 161 I CA 0.147 61.478 61.300 0.053 0.000 1.372 161 I CB 0.923 38.947 38.000 0.040 0.000 1.408 161 I HN 0.139 nan 8.210 nan 0.000 0.516 162 E N 4.008 124.219 120.200 0.018 0.000 2.049 162 E HA -0.193 4.156 4.350 -0.001 0.000 0.198 162 E C 0.354 176.953 176.600 -0.002 0.000 1.007 162 E CA 1.145 57.549 56.400 0.008 0.000 0.809 162 E CB 0.164 29.869 29.700 0.008 0.000 0.749 162 E HN 0.537 nan 8.360 nan 0.000 0.450 163 Q N 0.222 120.017 119.800 -0.008 0.000 2.323 163 Q HA 0.085 4.424 4.340 -0.001 0.000 0.257 163 Q C -1.917 174.071 176.000 -0.020 0.000 1.022 163 Q CA -1.648 54.147 55.803 -0.015 0.000 0.919 163 Q CB 1.005 29.732 28.738 -0.018 0.000 1.220 163 Q HN 0.073 nan 8.270 nan 0.000 0.427 164 P HA -0.224 nan 4.420 nan 0.000 0.217 164 P C 0.686 177.970 177.300 -0.028 0.000 1.151 164 P CA 1.469 64.555 63.100 -0.023 0.000 0.849 164 P CB 0.477 32.166 31.700 -0.019 0.000 0.787 165 Q N -0.779 119.005 119.800 -0.026 0.000 2.226 165 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 165 Q C 2.024 178.001 176.000 -0.039 0.000 0.975 165 Q CA 1.264 57.049 55.803 -0.029 0.000 0.866 165 Q CB -0.770 27.951 28.738 -0.027 0.000 0.915 165 Q HN 0.332 nan 8.270 nan 0.000 0.440 166 R N 0.291 120.765 120.500 -0.044 0.000 2.189 166 R HA 0.077 4.417 4.340 -0.001 0.000 0.218 166 R C 2.058 178.318 176.300 -0.065 0.000 1.074 166 R CA 0.657 56.721 56.100 -0.062 0.000 0.991 166 R CB -0.083 30.177 30.300 -0.067 0.000 0.883 166 R HN 0.237 nan 8.270 nan 0.000 0.457 167 R N 1.035 121.503 120.500 -0.053 0.000 2.096 167 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 167 R C 1.886 178.157 176.300 -0.048 0.000 1.127 167 R CA 1.252 57.316 56.100 -0.060 0.000 0.968 167 R CB -0.117 30.140 30.300 -0.072 0.000 0.861 167 R HN 0.325 nan 8.270 nan 0.000 0.440 168 E N -0.105 120.075 120.200 -0.033 0.000 2.160 168 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 168 E C 1.941 178.547 176.600 0.011 0.000 0.991 168 E CA 1.759 58.153 56.400 -0.010 0.000 0.810 168 E CB -0.124 29.569 29.700 -0.012 0.000 0.742 168 E HN 0.471 nan 8.360 nan 0.000 0.466 169 T N -0.799 113.745 114.554 -0.017 0.000 2.929 169 T HA -0.108 4.241 4.350 -0.001 0.000 0.271 169 T C 1.648 176.408 174.700 0.100 0.000 1.085 169 T CA 0.763 62.847 62.100 -0.026 0.000 1.125 169 T CB -0.157 68.643 68.868 -0.114 0.000 0.874 169 T HN 0.110 nan 8.240 nan 0.000 0.494 170 L N -0.190 121.126 121.223 0.155 0.000 2.592 170 L HA 0.444 4.784 4.340 -0.001 0.000 0.227 170 L C 0.347 177.415 176.870 0.331 0.000 1.127 170 L CA -0.099 54.941 54.840 0.333 0.000 0.884 170 L CB -0.097 42.100 42.059 0.231 0.000 1.065 170 L HN 0.268 nan 8.230 nan 0.000 0.457 171 I N 0.918 121.631 120.570 0.238 0.000 2.304 171 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 171 I C 0.712 176.968 176.117 0.232 0.000 1.018 171 I CA -0.250 61.154 61.300 0.173 0.000 1.260 171 I CB 1.294 39.356 38.000 0.104 0.000 1.390 171 I HN -0.051 nan 8.210 nan 0.000 0.475 172 A N 5.271 128.186 122.820 0.159 0.000 2.425 172 A HA 0.605 4.925 4.320 -0.001 0.000 0.249 172 A C 0.394 178.154 177.584 0.294 0.000 1.084 172 A CA -0.463 51.717 52.037 0.238 0.000 0.781 172 A CB 0.169 19.170 19.000 0.002 0.000 1.019 172 A HN 0.715 nan 8.150 nan 0.000 0.490 173 K N 2.737 123.324 120.400 0.311 0.000 2.253 173 K HA 0.432 4.752 4.320 -0.001 0.000 0.277 173 K C 0.173 176.949 176.600 0.293 0.000 1.053 173 K CA -0.535 55.912 56.287 0.266 0.000 0.892 173 K CB 0.383 32.974 32.500 0.152 0.000 1.102 173 K HN 0.903 nan 8.250 nan 0.000 0.469 174 R N 1.434 122.103 120.500 0.283 0.000 2.537 174 R HA 0.400 4.740 4.340 -0.001 0.000 0.280 174 R C 0.225 176.455 176.300 -0.116 0.000 1.058 174 R CA 0.663 56.684 56.100 -0.131 0.000 1.057 174 R CB -0.139 30.069 30.300 -0.153 0.000 0.973 174 R HN 1.012 nan 8.270 nan 0.000 0.438 175 C N 0.556 119.732 119.300 -0.207 0.000 3.214 175 C HA 0.719 5.179 4.460 -0.001 0.000 0.378 175 C C -0.977 173.929 174.990 -0.140 0.000 2.231 175 C CA -0.912 58.036 59.018 -0.116 0.000 1.192 175 C CB 1.337 29.043 27.740 -0.057 0.000 2.621 175 C HN 0.906 nan 8.230 nan 0.000 0.433 176 E N -0.485 119.665 120.200 -0.084 0.000 2.321 176 E HA 0.673 5.023 4.350 -0.001 0.000 0.278 176 E C -2.081 174.496 176.600 -0.038 0.000 0.902 176 E CA -0.401 55.959 56.400 -0.066 0.000 0.758 176 E CB 2.393 32.061 29.700 -0.054 0.000 1.213 176 E HN 0.661 nan 8.360 nan 0.000 0.426 177 V N 4.665 124.564 119.914 -0.025 0.000 2.443 177 V HA 0.242 4.362 4.120 -0.001 0.000 0.293 177 V C -0.605 175.491 176.094 0.003 0.000 1.021 177 V CA -0.524 61.772 62.300 -0.008 0.000 0.848 177 V CB 1.670 33.492 31.823 -0.002 0.000 0.998 177 V HN 0.958 nan 8.190 nan 0.000 0.424 178 D N 4.469 124.870 120.400 0.003 0.000 2.708 178 D HA -0.200 4.440 4.640 -0.001 0.000 0.236 178 D C 1.278 177.579 176.300 0.002 0.000 1.146 178 D CA 1.435 55.438 54.000 0.006 0.000 0.662 178 D CB -0.771 40.038 40.800 0.015 0.000 1.059 178 D HN 1.412 nan 8.370 nan 0.000 0.428 179 G N 0.154 108.950 108.800 -0.006 0.000 2.155 179 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.257 179 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.257 179 G C 0.263 175.157 174.900 -0.010 0.000 0.983 179 G CA 0.999 46.093 45.100 -0.010 0.000 0.676 179 G HN 0.595 nan 8.290 nan 0.000 0.528 180 K N 0.659 121.056 120.400 -0.005 0.000 2.203 180 K HA 0.559 4.879 4.320 -0.001 0.000 0.251 180 K C 0.267 176.852 176.600 -0.024 0.000 0.944 180 K CA -0.294 55.995 56.287 0.002 0.000 0.829 180 K CB 0.844 33.364 32.500 0.033 0.000 1.125 180 K HN 0.052 nan 8.250 nan 0.000 0.430 181 T N 1.801 116.334 114.554 -0.034 0.000 2.817 181 T HA 0.351 4.700 4.350 -0.001 0.000 0.295 181 T C -0.235 174.403 174.700 -0.103 0.000 0.958 181 T CA -0.499 61.538 62.100 -0.106 0.000 1.157 181 T CB 0.860 69.660 68.868 -0.112 0.000 0.898 181 T HN 0.581 nan 8.240 nan 0.000 0.536 182 A N 3.209 125.916 122.820 -0.188 0.000 2.454 182 A HA 0.802 5.121 4.320 -0.001 0.000 0.302 182 A C -1.613 175.832 177.584 -0.233 0.000 1.079 182 A CA -0.991 50.982 52.037 -0.107 0.000 0.731 182 A CB 1.295 20.265 19.000 -0.049 0.000 1.299 182 A HN 0.768 nan 8.150 nan 0.000 0.413 183 Y N -0.020 120.327 120.300 0.079 0.000 2.386 183 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 183 Y C 0.188 176.127 175.900 0.064 0.000 1.002 183 Y CA -0.523 57.646 58.100 0.114 0.000 1.068 183 Y CB 1.921 40.508 38.460 0.211 0.000 1.203 183 Y HN 0.787 nan 8.280 nan 0.000 0.443 184 R N 3.341 123.972 120.500 0.218 0.000 2.265 184 R HA 0.542 4.882 4.340 -0.001 0.000 0.319 184 R C -1.942 174.495 176.300 0.230 0.000 1.006 184 R CA -0.461 55.705 56.100 0.110 0.000 0.880 184 R CB 0.536 30.865 30.300 0.048 0.000 1.077 184 R HN 0.680 nan 8.270 nan 0.000 0.454 185 F N 4.829 124.790 119.950 0.018 0.000 2.771 185 F HA 0.334 4.861 4.527 -0.001 0.000 0.365 185 F C -1.276 174.617 175.800 0.154 0.000 1.169 185 F CA -0.908 57.158 58.000 0.110 0.000 1.093 185 F CB 0.970 40.075 39.000 0.175 0.000 1.363 185 F HN 0.518 nan 8.300 nan 0.000 0.496 186 D N 6.034 126.282 120.400 -0.253 0.000 2.210 186 D HA 0.421 5.061 4.640 -0.001 0.000 0.249 186 D C -0.126 175.949 176.300 -0.375 0.000 1.062 186 D CA 0.189 54.102 54.000 -0.144 0.000 0.891 186 D CB 2.287 43.119 40.800 0.053 0.000 1.186 186 D HN 0.412 nan 8.370 nan 0.000 0.432 187 I N 2.139 122.651 120.570 -0.097 0.000 2.355 187 I HA 0.269 4.438 4.170 -0.001 0.000 0.288 187 I C 0.224 176.419 176.117 0.129 0.000 0.999 187 I CA -0.682 60.588 61.300 -0.051 0.000 1.163 187 I CB 1.064 39.132 38.000 0.113 0.000 1.316 187 I HN -0.042 nan 8.210 nan 0.000 0.454 188 R N 6.652 127.189 120.500 0.061 0.000 2.239 188 R HA 0.445 4.784 4.340 -0.001 0.000 0.332 188 R C 0.652 177.058 176.300 0.177 0.000 0.988 188 R CA -0.522 55.648 56.100 0.116 0.000 0.859 188 R CB 1.475 31.783 30.300 0.012 0.000 1.148 188 R HN 0.686 nan 8.270 nan 0.000 0.482 189 I N 0.830 121.547 120.570 0.246 0.000 2.226 189 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 189 I C 1.045 177.305 176.117 0.238 0.000 1.100 189 I CA 1.503 62.983 61.300 0.300 0.000 1.374 189 I CB 0.078 38.157 38.000 0.132 0.000 1.057 189 I HN 0.544 nan 8.210 nan 0.000 0.413 190 Q N -0.392 119.486 119.800 0.131 0.000 2.377 190 Q HA 0.466 4.805 4.340 -0.001 0.000 0.279 190 Q C -0.363 175.656 176.000 0.032 0.000 1.049 190 Q CA 0.096 55.944 55.803 0.074 0.000 0.825 190 Q CB 2.233 31.001 28.738 0.050 0.000 1.401 190 Q HN 0.314 nan 8.270 nan 0.000 0.404 191 G N 2.120 110.927 108.800 0.012 0.000 2.508 191 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 191 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 191 G C -1.307 173.575 174.900 -0.029 0.000 1.287 191 G CA -0.108 44.984 45.100 -0.013 0.000 0.916 191 G HN 0.796 nan 8.290 nan 0.000 0.574 192 E N 0.852 121.025 120.200 -0.044 0.000 2.585 192 E HA 0.397 4.746 4.350 -0.001 0.000 0.252 192 E C 1.218 177.776 176.600 -0.069 0.000 0.981 192 E CA 1.053 57.419 56.400 -0.056 0.000 0.943 192 E CB -0.242 29.418 29.700 -0.066 0.000 0.923 192 E HN 2.522 nan 8.360 nan 0.000 0.486 193 G N 2.061 110.820 108.800 -0.068 0.000 2.198 193 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.260 193 G HA3 -0.425 3.535 3.960 -0.001 0.000 0.260 193 G C 0.053 174.898 174.900 -0.092 0.000 1.025 193 G CA 0.225 45.276 45.100 -0.082 0.000 0.769 193 G HN 0.716 nan 8.290 nan 0.000 0.507 194 E N 0.690 120.845 120.200 -0.075 0.000 2.529 194 E HA 0.233 4.583 4.350 -0.001 0.000 0.259 194 E C 0.670 177.159 176.600 -0.185 0.000 0.966 194 E CA 0.517 56.870 56.400 -0.079 0.000 0.937 194 E CB 0.260 29.941 29.700 -0.031 0.000 0.923 194 E HN 0.263 nan 8.360 nan 0.000 0.468 195 T N 3.073 117.440 114.554 -0.312 0.000 2.907 195 T HA 0.101 4.451 4.350 -0.001 0.000 0.298 195 T C -0.121 174.073 174.700 -0.844 0.000 1.017 195 T CA -0.726 61.053 62.100 -0.535 0.000 1.118 195 T CB 0.981 69.458 68.868 -0.652 0.000 0.948 195 T HN 0.244 nan 8.240 nan 0.000 0.531 196 V N 4.384 123.927 119.914 -0.618 0.000 2.529 196 V HA 0.154 4.274 4.120 -0.001 0.000 0.292 196 V C -0.267 175.291 176.094 -0.893 0.000 1.028 196 V CA 0.321 62.247 62.300 -0.623 0.000 1.074 196 V CB -0.786 30.741 31.823 -0.493 0.000 0.958 196 V HN 0.613 nan 8.190 nan 0.000 0.481 197 F N 4.809 124.551 119.950 -0.347 0.000 2.508 197 F HA 0.726 5.253 4.527 -0.000 0.000 0.325 197 F C -0.116 175.542 175.800 -0.237 0.000 1.090 197 F CA -0.877 56.971 58.000 -0.254 0.000 0.945 197 F CB 1.445 40.380 39.000 -0.109 0.000 1.156 197 F HN 0.256 nan 8.300 nan 0.000 0.463 198 F N 0.440 120.592 119.950 0.337 0.000 2.541 198 F HA 0.503 5.030 4.527 -0.001 0.000 0.331 198 F C -0.328 175.560 175.800 0.147 0.000 1.057 198 F CA -1.023 57.131 58.000 0.257 0.000 0.975 198 F CB 1.299 40.508 39.000 0.349 0.000 1.246 198 F HN 0.264 nan 8.300 nan 0.000 0.484 199 D N 0.641 121.230 120.400 0.315 0.000 2.787 199 D HA 0.567 5.207 4.640 -0.001 0.000 0.246 199 D C -1.278 175.076 176.300 0.090 0.000 1.150 199 D CA -0.225 53.792 54.000 0.028 0.000 0.864 199 D CB 1.200 42.017 40.800 0.028 0.000 1.481 199 D HN 0.276 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.935 119.950 -0.025 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.958 58.000 -0.071 0.000 1.383 200 F CB 0.000 38.923 39.000 -0.128 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574