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 1yre_1_D DATA FIRST_RESID 8 DATA SEQUENCE FKPLPITLQR GALRLEPLVE ADIPELVSLA EANREALQYM DGPTRPDWYR DATA SEQUENCE QSLAEQREGR ALPLAVRLGV QLVGTTRFAE FLPALPACEI GWTWLDQAQH DATA SEQUENCE GSGLNRMIKY LMLKHAFDNL RMVRVQLSTA ASNLRAQGAI DKLGAQREGV DATA SEQUENCE LRNHRRLAGG RLDDTFVYSI TDHEWPQVKA ALEASFT 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.698 175.800 -0.169 0.000 0.967 8 F CA 0.000 57.914 58.000 -0.143 0.000 1.383 8 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 9 K N 7.221 127.200 120.400 -0.703 0.000 2.723 9 K HA 0.537 4.856 4.320 -0.000 0.000 0.229 9 K C -2.900 173.272 176.600 -0.713 0.000 1.022 9 K CA -1.499 54.381 56.287 -0.680 0.000 1.045 9 K CB 1.253 33.555 32.500 -0.330 0.000 1.227 9 K HN 0.199 nan 8.250 nan 0.000 0.516 10 P HA 0.119 nan 4.420 nan 0.000 0.271 10 P C -0.925 176.138 177.300 -0.395 0.000 1.233 10 P CA -0.087 62.593 63.100 -0.701 0.000 0.764 10 P CB 0.589 31.726 31.700 -0.939 0.000 0.825 11 L N 5.571 126.640 121.223 -0.258 0.000 2.332 11 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 11 L C -2.006 174.791 176.870 -0.121 0.000 1.016 11 L CA -2.440 52.300 54.840 -0.165 0.000 0.809 11 L CB 1.012 42.990 42.059 -0.135 0.000 1.280 11 L HN 0.189 nan 8.230 nan 0.000 0.447 12 P HA 0.226 nan 4.420 nan 0.000 0.260 12 P C -0.524 176.735 177.300 -0.068 0.000 1.651 12 P CA 0.137 63.204 63.100 -0.056 0.000 1.139 12 P CB 0.105 31.783 31.700 -0.036 0.000 1.756 13 I N 2.078 122.586 120.570 -0.104 0.000 2.612 13 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 13 I C 0.319 176.372 176.117 -0.107 0.000 1.011 13 I CA -0.429 60.784 61.300 -0.145 0.000 1.326 13 I CB 1.457 39.272 38.000 -0.308 0.000 1.427 13 I HN 0.181 nan 8.210 nan 0.000 0.537 14 T N 6.721 121.220 114.554 -0.091 0.000 2.794 14 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 14 T C -0.682 173.976 174.700 -0.070 0.000 0.987 14 T CA -0.701 61.363 62.100 -0.060 0.000 0.993 14 T CB 0.762 69.612 68.868 -0.030 0.000 0.939 14 T HN 0.434 nan 8.240 nan 0.000 0.449 15 L N 3.380 124.576 121.223 -0.046 0.000 2.331 15 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 15 L C -0.094 176.777 176.870 0.002 0.000 1.022 15 L CA -0.971 53.853 54.840 -0.025 0.000 0.812 15 L CB 1.854 43.912 42.059 -0.002 0.000 1.257 15 L HN 0.751 nan 8.230 nan 0.000 0.435 16 Q N 2.564 122.373 119.800 0.016 0.000 2.309 16 Q HA 0.553 4.893 4.340 -0.000 0.000 0.273 16 Q C -1.394 174.626 176.000 0.033 0.000 1.040 16 Q CA -0.869 54.944 55.803 0.017 0.000 0.834 16 Q CB 2.681 31.424 28.738 0.008 0.000 1.345 16 Q HN 0.616 nan 8.270 nan 0.000 0.414 17 R N 2.979 123.491 120.500 0.020 0.000 2.514 17 R HA 0.633 4.972 4.340 -0.000 0.000 0.296 17 R C 0.251 176.542 176.300 -0.016 0.000 1.012 17 R CA 0.514 56.621 56.100 0.011 0.000 0.897 17 R CB 1.150 31.454 30.300 0.008 0.000 1.184 17 R HN 0.914 nan 8.270 nan 0.000 0.440 18 G N 2.706 111.500 108.800 -0.010 0.000 2.622 18 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.307 18 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.307 18 G C 0.685 175.578 174.900 -0.012 0.000 1.226 18 G CA 0.490 45.581 45.100 -0.015 0.000 0.997 18 G HN 1.001 nan 8.290 nan 0.000 0.551 19 A N -0.586 122.224 122.820 -0.016 0.000 2.238 19 A HA 0.557 4.877 4.320 -0.000 0.000 0.208 19 A C 1.230 178.806 177.584 -0.015 0.000 1.177 19 A CA 1.442 53.471 52.037 -0.013 0.000 0.804 19 A CB -0.096 18.897 19.000 -0.011 0.000 0.823 19 A HN 1.642 nan 8.150 nan 0.000 0.482 20 L N 1.212 122.423 121.223 -0.020 0.000 2.369 20 L HA 0.334 4.674 4.340 -0.000 0.000 0.279 20 L C 0.027 176.891 176.870 -0.009 0.000 1.108 20 L CA 0.227 55.056 54.840 -0.018 0.000 0.852 20 L CB 0.111 42.154 42.059 -0.028 0.000 1.169 20 L HN 0.234 nan 8.230 nan 0.000 0.452 21 R N 5.859 126.354 120.500 -0.009 0.000 2.599 21 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 21 R C -1.360 174.936 176.300 -0.006 0.000 0.963 21 R CA -0.864 55.232 56.100 -0.006 0.000 0.883 21 R CB 1.628 31.924 30.300 -0.007 0.000 1.171 21 R HN 0.618 nan 8.270 nan 0.000 0.450 22 L N 2.916 124.139 121.223 -0.001 0.000 2.280 22 L HA 0.467 4.807 4.340 -0.000 0.000 0.287 22 L C -0.158 176.715 176.870 0.005 0.000 1.023 22 L CA -0.374 54.468 54.840 0.004 0.000 0.819 22 L CB 1.282 43.352 42.059 0.018 0.000 1.212 22 L HN 0.468 nan 8.230 nan 0.000 0.420 23 E N 4.070 124.273 120.200 0.005 0.000 2.248 23 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 23 E C -2.563 174.044 176.600 0.012 0.000 0.877 23 E CA -2.208 54.194 56.400 0.002 0.000 0.759 23 E CB 2.344 32.043 29.700 -0.003 0.000 1.182 23 E HN 0.257 nan 8.360 nan 0.000 0.418 24 P HA -0.091 nan 4.420 nan 0.000 0.261 24 P C -0.519 176.793 177.300 0.021 0.000 1.173 24 P CA 0.056 63.167 63.100 0.019 0.000 0.760 24 P CB 0.316 32.019 31.700 0.005 0.000 0.783 25 L N 5.747 126.990 121.223 0.032 0.000 2.453 25 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 25 L C -0.145 176.745 176.870 0.033 0.000 1.182 25 L CA 0.158 55.022 54.840 0.041 0.000 0.858 25 L CB 0.407 42.508 42.059 0.069 0.000 1.120 25 L HN 0.206 nan 8.230 nan 0.000 0.474 26 V N 1.190 121.122 119.914 0.031 0.000 2.960 26 V HA 0.526 4.646 4.120 -0.000 0.000 0.315 26 V C 0.884 176.997 176.094 0.032 0.000 1.087 26 V CA -0.723 61.592 62.300 0.025 0.000 0.982 26 V CB 1.579 33.410 31.823 0.013 0.000 1.039 26 V HN 0.814 nan 8.190 nan 0.000 0.437 27 E N 1.939 122.156 120.200 0.029 0.000 2.114 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 27 E C 2.133 178.744 176.600 0.018 0.000 1.008 27 E CA 2.503 58.921 56.400 0.031 0.000 0.810 27 E CB -0.455 29.260 29.700 0.024 0.000 0.739 27 E HN 0.977 nan 8.360 nan 0.000 0.456 28 A N 1.033 123.859 122.820 0.011 0.000 1.986 28 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 28 A C 1.598 179.180 177.584 -0.002 0.000 1.171 28 A CA 2.022 54.062 52.037 0.004 0.000 0.640 28 A CB -0.546 18.456 19.000 0.003 0.000 0.811 28 A HN 0.191 nan 8.150 nan 0.000 0.451 29 D N -0.139 120.260 120.400 -0.001 0.000 2.264 29 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 29 D C 1.766 178.039 176.300 -0.045 0.000 0.966 29 D CA 0.806 54.799 54.000 -0.013 0.000 0.864 29 D CB -0.319 40.482 40.800 0.002 0.000 0.933 29 D HN 0.587 nan 8.370 nan 0.000 0.499 30 I N 1.268 121.810 120.570 -0.046 0.000 2.226 30 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 30 I C -0.609 175.426 176.117 -0.137 0.000 1.100 30 I CA 1.034 62.266 61.300 -0.114 0.000 1.374 30 I CB -1.367 36.620 38.000 -0.022 0.000 1.057 30 I HN 0.013 nan 8.210 nan 0.000 0.413 31 P HA -0.167 nan 4.420 nan 0.000 0.217 31 P C 1.469 178.740 177.300 -0.048 0.000 1.150 31 P CA 1.345 64.416 63.100 -0.048 0.000 0.832 31 P CB -0.012 31.675 31.700 -0.020 0.000 0.787 32 E N -0.321 119.856 120.200 -0.038 0.000 2.058 32 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 32 E C 1.956 178.555 176.600 -0.002 0.000 0.997 32 E CA 0.926 57.316 56.400 -0.016 0.000 0.801 32 E CB -0.521 29.175 29.700 -0.007 0.000 0.746 32 E HN 0.145 nan 8.360 nan 0.000 0.450 33 L N 0.094 121.287 121.223 -0.050 0.000 2.046 33 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 33 L C 2.491 179.360 176.870 -0.002 0.000 1.077 33 L CA 0.779 55.623 54.840 0.006 0.000 0.747 33 L CB -0.400 41.532 42.059 -0.211 0.000 0.896 33 L HN 0.097 nan 8.230 nan 0.000 0.432 34 V N -0.734 119.075 119.914 -0.176 0.000 2.255 34 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 34 V C 2.556 178.627 176.094 -0.040 0.000 1.051 34 V CA 2.115 64.364 62.300 -0.086 0.000 1.018 34 V CB -0.736 31.053 31.823 -0.055 0.000 0.641 34 V HN 0.413 nan 8.190 nan 0.000 0.445 35 S N 0.485 116.171 115.700 -0.024 0.000 2.359 35 S HA -0.254 4.215 4.470 -0.000 0.000 0.223 35 S C 1.935 176.537 174.600 0.002 0.000 1.039 35 S CA 2.014 60.207 58.200 -0.012 0.000 1.042 35 S CB -0.638 62.560 63.200 -0.003 0.000 0.915 35 S HN 0.436 nan 8.310 nan 0.000 0.439 36 L N 1.921 123.182 121.223 0.063 0.000 2.042 36 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 36 L C 2.388 179.268 176.870 0.017 0.000 1.076 36 L CA 1.894 56.809 54.840 0.126 0.000 0.749 36 L CB -1.093 41.136 42.059 0.283 0.000 0.893 36 L HN 0.270 nan 8.230 nan 0.000 0.432 37 A N -0.693 122.046 122.820 -0.134 0.000 1.877 37 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 37 A C 2.082 179.463 177.584 -0.339 0.000 1.186 37 A CA 1.745 53.437 52.037 -0.575 0.000 0.620 37 A CB -0.661 17.966 19.000 -0.621 0.000 0.822 37 A HN 0.626 nan 8.150 nan 0.000 0.443 38 E N -0.034 120.053 120.200 -0.189 0.000 2.049 38 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 38 E C 2.291 178.822 176.600 -0.114 0.000 1.007 38 E CA 1.204 57.523 56.400 -0.134 0.000 0.809 38 E CB -0.454 29.197 29.700 -0.082 0.000 0.749 38 E HN 0.604 nan 8.360 nan 0.000 0.450 39 A N 1.544 124.315 122.820 -0.082 0.000 2.032 39 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 39 A C 1.357 178.897 177.584 -0.074 0.000 1.165 39 A CA 1.683 53.685 52.037 -0.058 0.000 0.645 39 A CB -0.473 18.512 19.000 -0.024 0.000 0.807 39 A HN 0.170 nan 8.150 nan 0.000 0.453 40 N N -1.295 117.336 118.700 -0.114 0.000 2.376 40 N HA 0.190 4.930 4.740 -0.000 0.000 0.249 40 N C 1.057 176.466 175.510 -0.167 0.000 1.140 40 N CA -0.015 52.962 53.050 -0.122 0.000 0.870 40 N CB 0.102 38.525 38.487 -0.106 0.000 1.124 40 N HN 0.557 nan 8.380 nan 0.000 0.505 41 R N 1.027 121.431 120.500 -0.159 0.000 2.103 41 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 41 R C 1.762 177.963 176.300 -0.166 0.000 1.142 41 R CA 1.607 57.599 56.100 -0.180 0.000 0.960 41 R CB 0.068 30.280 30.300 -0.145 0.000 0.858 41 R HN 0.377 nan 8.270 nan 0.000 0.439 42 E N -0.495 119.632 120.200 -0.122 0.000 2.150 42 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 42 E C 1.688 178.227 176.600 -0.102 0.000 0.985 42 E CA 0.983 57.314 56.400 -0.115 0.000 0.814 42 E CB -0.077 29.575 29.700 -0.079 0.000 0.752 42 E HN 0.504 nan 8.360 nan 0.000 0.466 43 A N 0.752 123.545 122.820 -0.045 0.000 2.015 43 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 43 A C 1.916 179.515 177.584 0.025 0.000 1.163 43 A CA 0.718 52.786 52.037 0.052 0.000 0.646 43 A CB -0.320 18.778 19.000 0.163 0.000 0.806 43 A HN 0.315 nan 8.150 nan 0.000 0.448 44 L N 0.228 121.389 121.223 -0.104 0.000 2.612 44 L HA -0.037 4.303 4.340 -0.000 0.000 0.230 44 L C 2.399 179.143 176.870 -0.210 0.000 1.140 44 L CA 0.586 55.324 54.840 -0.171 0.000 0.896 44 L CB -0.385 41.455 42.059 -0.365 0.000 1.065 44 L HN 0.691 nan 8.230 nan 0.000 0.447 45 Q N -0.129 119.495 119.800 -0.292 0.000 2.364 45 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 45 Q C 1.043 176.742 176.000 -0.502 0.000 0.970 45 Q CA 1.519 57.059 55.803 -0.439 0.000 0.888 45 Q CB -0.282 28.127 28.738 -0.549 0.000 0.951 45 Q HN 0.495 nan 8.270 nan 0.000 0.469 46 Y N 0.396 120.654 120.300 -0.071 0.000 2.490 46 Y HA 0.344 4.894 4.550 -0.000 0.000 0.281 46 Y C 0.567 176.432 175.900 -0.059 0.000 1.174 46 Y CA -0.030 58.033 58.100 -0.062 0.000 1.295 46 Y CB 0.254 38.679 38.460 -0.058 0.000 1.062 46 Y HN 0.064 nan 8.280 nan 0.000 0.522 47 M N -0.250 119.353 119.600 0.005 0.000 2.508 47 M HA 0.238 4.718 4.480 -0.000 0.000 0.327 47 M C -1.075 175.178 176.300 -0.078 0.000 1.160 47 M CA -0.734 54.555 55.300 -0.018 0.000 0.980 47 M CB 1.516 34.072 32.600 -0.074 0.000 1.693 47 M HN -0.182 nan 8.290 nan 0.000 0.452 48 D N 1.139 121.540 120.400 0.002 0.000 2.485 48 D HA 0.493 5.133 4.640 -0.000 0.000 0.221 48 D C 0.658 176.949 176.300 -0.016 0.000 1.112 48 D CA 0.752 54.758 54.000 0.009 0.000 0.911 48 D CB 0.259 41.112 40.800 0.088 0.000 1.019 48 D HN 0.801 nan 8.370 nan 0.000 0.516 49 G N 4.584 113.251 108.800 -0.221 0.000 2.184 49 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 49 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 49 G C -1.361 173.073 174.900 -0.776 0.000 0.995 49 G CA -0.104 44.831 45.100 -0.275 0.000 0.651 49 G HN 0.515 nan 8.290 nan 0.000 0.511 50 P HA 0.026 nan 4.420 nan 0.000 0.230 50 P C 1.827 178.846 177.300 -0.468 0.000 1.158 50 P CA 2.079 64.374 63.100 -1.343 0.000 0.769 50 P CB -0.151 30.757 31.700 -1.321 0.000 0.807 51 T N -3.850 110.502 114.554 -0.336 0.000 3.107 51 T HA 0.181 4.531 4.350 -0.000 0.000 0.249 51 T C 0.651 175.345 174.700 -0.010 0.000 1.096 51 T CA -0.304 61.693 62.100 -0.171 0.000 1.012 51 T CB -0.269 68.475 68.868 -0.206 0.000 0.977 51 T HN 0.052 nan 8.240 nan 0.000 0.527 52 R N 0.909 121.453 120.500 0.075 0.000 2.637 52 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 52 R C -2.486 174.003 176.300 0.316 0.000 0.963 52 R CA -2.419 53.763 56.100 0.137 0.000 0.901 52 R CB 1.252 31.603 30.300 0.085 0.000 1.160 52 R HN -0.108 nan 8.270 nan 0.000 0.457 53 P HA -0.097 nan 4.420 nan 0.000 0.226 53 P C -0.261 177.246 177.300 0.345 0.000 1.153 53 P CA 1.041 64.340 63.100 0.331 0.000 0.777 53 P CB 0.227 32.024 31.700 0.162 0.000 0.794 54 D N -1.671 118.876 120.400 0.246 0.000 2.149 54 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 54 D C 1.572 177.992 176.300 0.200 0.000 0.990 54 D CA 0.839 54.948 54.000 0.182 0.000 0.839 54 D CB -0.765 40.114 40.800 0.131 0.000 0.948 54 D HN 0.176 nan 8.370 nan 0.000 0.460 55 W N 0.612 121.914 121.300 0.003 0.000 2.333 55 W HA -0.236 4.423 4.660 -0.000 0.000 0.316 55 W C 1.709 178.107 176.519 -0.203 0.000 1.215 55 W CA 1.443 58.692 57.345 -0.160 0.000 1.278 55 W CB -0.603 28.646 29.460 -0.351 0.000 1.154 55 W HN 0.046 nan 8.180 nan 0.000 0.486 56 Y N 0.383 120.867 120.300 0.306 0.000 2.163 56 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 56 Y C 2.638 178.544 175.900 0.010 0.000 1.136 56 Y CA 2.355 60.547 58.100 0.153 0.000 1.147 56 Y CB -1.138 37.468 38.460 0.243 0.000 0.987 56 Y HN 0.004 nan 8.280 nan 0.000 0.509 57 R N 0.393 120.998 120.500 0.174 0.000 2.153 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.218 57 R C 1.959 178.255 176.300 -0.007 0.000 1.072 57 R CA 1.251 57.396 56.100 0.076 0.000 0.990 57 R CB -0.564 29.787 30.300 0.086 0.000 0.889 57 R HN 0.274 nan 8.270 nan 0.000 0.452 58 Q N 2.421 122.195 119.800 -0.044 0.000 2.096 58 Q HA -0.197 4.142 4.340 -0.000 0.000 0.204 58 Q C 2.137 178.014 176.000 -0.204 0.000 0.982 58 Q CA 2.685 58.413 55.803 -0.124 0.000 0.850 58 Q CB -0.275 28.373 28.738 -0.151 0.000 0.901 58 Q HN 0.473 nan 8.270 nan 0.000 0.422 59 S N -0.642 114.890 115.700 -0.280 0.000 2.402 59 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 59 S C 1.934 176.428 174.600 -0.176 0.000 1.021 59 S CA 1.100 59.106 58.200 -0.323 0.000 0.974 59 S CB -0.494 62.447 63.200 -0.432 0.000 0.800 59 S HN 0.474 nan 8.310 nan 0.000 0.484 60 L N 1.159 122.326 121.223 -0.094 0.000 2.109 60 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 60 L C 3.194 180.035 176.870 -0.049 0.000 1.086 60 L CA 1.009 55.822 54.840 -0.046 0.000 0.760 60 L CB -0.786 41.270 42.059 -0.005 0.000 0.910 60 L HN 0.459 nan 8.230 nan 0.000 0.437 61 A N -0.102 122.683 122.820 -0.058 0.000 1.877 61 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 61 A C 2.206 179.751 177.584 -0.064 0.000 1.186 61 A CA 1.617 53.623 52.037 -0.051 0.000 0.620 61 A CB -0.476 18.495 19.000 -0.049 0.000 0.822 61 A HN 0.395 nan 8.150 nan 0.000 0.443 62 E N -0.859 119.278 120.200 -0.105 0.000 2.097 62 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 62 E C 2.295 178.850 176.600 -0.076 0.000 1.000 62 E CA 1.516 57.844 56.400 -0.120 0.000 0.804 62 E CB -0.134 29.436 29.700 -0.217 0.000 0.740 62 E HN 0.771 nan 8.360 nan 0.000 0.454 63 Q N 0.571 120.328 119.800 -0.070 0.000 2.050 63 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 63 Q C 2.165 178.159 176.000 -0.011 0.000 0.980 63 Q CA 1.211 57.000 55.803 -0.023 0.000 0.840 63 Q CB 0.020 28.744 28.738 -0.023 0.000 0.898 63 Q HN 0.124 nan 8.270 nan 0.000 0.424 64 R N 0.049 120.536 120.500 -0.021 0.000 2.139 64 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 64 R C 1.447 177.741 176.300 -0.010 0.000 1.145 64 R CA 1.565 57.656 56.100 -0.016 0.000 0.976 64 R CB 0.022 30.312 30.300 -0.017 0.000 0.866 64 R HN 0.228 nan 8.270 nan 0.000 0.449 65 E N -1.266 118.930 120.200 -0.008 0.000 2.465 65 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 65 E C 0.472 177.090 176.600 0.031 0.000 1.053 65 E CA 0.482 56.884 56.400 0.003 0.000 0.869 65 E CB 0.692 30.388 29.700 -0.006 0.000 0.977 65 E HN 0.434 nan 8.360 nan 0.000 0.483 66 G N 1.260 110.087 108.800 0.045 0.000 2.160 66 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.251 66 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.251 66 G C 0.867 175.928 174.900 0.268 0.000 1.008 66 G CA 0.642 45.802 45.100 0.101 0.000 0.724 66 G HN 0.345 nan 8.290 nan 0.000 0.514 67 R N -0.462 120.137 120.500 0.165 0.000 2.335 67 R HA 0.611 4.951 4.340 -0.000 0.000 0.210 67 R C 1.019 177.158 176.300 -0.268 0.000 0.892 67 R CA 0.871 57.006 56.100 0.058 0.000 1.048 67 R CB 0.711 30.983 30.300 -0.047 0.000 1.067 67 R HN 0.752 nan 8.270 nan 0.000 0.524 68 A N 0.684 123.438 122.820 -0.110 0.000 2.566 68 A HA 0.687 5.006 4.320 -0.000 0.000 0.292 68 A C -1.468 176.157 177.584 0.069 0.000 1.112 68 A CA -0.621 51.285 52.037 -0.219 0.000 0.707 68 A CB 1.454 20.243 19.000 -0.350 0.000 1.302 68 A HN 0.111 nan 8.150 nan 0.000 0.409 69 L N 1.864 123.159 121.223 0.120 0.000 2.481 69 L HA 0.338 4.678 4.340 -0.000 0.000 0.255 69 L C -2.618 174.348 176.870 0.160 0.000 1.192 69 L CA -1.478 53.480 54.840 0.196 0.000 0.924 69 L CB 2.086 44.343 42.059 0.329 0.000 1.179 69 L HN 0.461 nan 8.230 nan 0.000 0.491 70 P HA 0.315 nan 4.420 nan 0.000 0.280 70 P C -0.921 176.409 177.300 0.050 0.000 1.244 70 P CA -0.139 62.962 63.100 0.001 0.000 0.784 70 P CB 1.586 33.249 31.700 -0.062 0.000 0.913 71 L N 2.044 123.298 121.223 0.051 0.000 2.362 71 L HA 0.692 5.032 4.340 -0.000 0.000 0.271 71 L C 0.369 177.254 176.870 0.026 0.000 1.002 71 L CA -1.153 53.713 54.840 0.044 0.000 0.818 71 L CB 2.109 44.194 42.059 0.043 0.000 1.298 71 L HN 0.321 nan 8.230 nan 0.000 0.420 72 A N 2.783 125.612 122.820 0.015 0.000 2.301 72 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 72 A C -0.410 177.154 177.584 -0.033 0.000 1.185 72 A CA -0.429 51.602 52.037 -0.011 0.000 0.830 72 A CB 0.856 19.855 19.000 -0.002 0.000 1.112 72 A HN 0.409 nan 8.150 nan 0.000 0.508 73 V N 3.669 123.541 119.914 -0.071 0.000 2.407 73 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 73 V C 0.350 176.412 176.094 -0.053 0.000 1.037 73 V CA -0.247 62.014 62.300 -0.064 0.000 0.900 73 V CB 0.838 32.607 31.823 -0.091 0.000 0.983 73 V HN 0.927 nan 8.190 nan 0.000 0.459 74 R N 4.352 124.833 120.500 -0.032 0.000 2.575 74 R HA 0.644 4.984 4.340 -0.000 0.000 0.293 74 R C -1.450 174.840 176.300 -0.018 0.000 0.983 74 R CA -0.719 55.367 56.100 -0.023 0.000 0.887 74 R CB 2.250 32.540 30.300 -0.016 0.000 1.184 74 R HN 0.591 nan 8.270 nan 0.000 0.445 75 L N 2.892 124.106 121.223 -0.014 0.000 2.272 75 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 75 L C 1.350 178.215 176.870 -0.008 0.000 1.032 75 L CA 0.115 54.948 54.840 -0.011 0.000 0.810 75 L CB 1.621 43.675 42.059 -0.008 0.000 1.205 75 L HN 0.986 nan 8.230 nan 0.000 0.422 76 G N 2.758 111.553 108.800 -0.008 0.000 2.674 76 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.367 76 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.367 76 G C 0.933 175.830 174.900 -0.006 0.000 1.087 76 G CA 1.251 46.347 45.100 -0.006 0.000 0.898 76 G HN 0.601 nan 8.290 nan 0.000 0.652 77 V N 1.370 121.281 119.914 -0.004 0.000 3.565 77 V HA 0.397 4.516 4.120 -0.000 0.000 0.260 77 V C 1.119 177.211 176.094 -0.003 0.000 1.231 77 V CA 1.622 63.920 62.300 -0.004 0.000 1.100 77 V CB 0.256 32.077 31.823 -0.002 0.000 0.807 77 V HN 0.678 nan 8.190 nan 0.000 0.454 78 Q N 1.478 121.276 119.800 -0.003 0.000 2.297 78 Q HA 0.194 4.534 4.340 -0.000 0.000 0.267 78 Q C -0.686 175.311 176.000 -0.006 0.000 1.006 78 Q CA -0.426 55.376 55.803 -0.001 0.000 0.896 78 Q CB 1.057 29.796 28.738 0.001 0.000 1.186 78 Q HN 0.470 nan 8.270 nan 0.000 0.392 79 L N 5.255 126.476 121.223 -0.003 0.000 2.367 79 L HA 0.077 4.417 4.340 -0.000 0.000 0.275 79 L C 0.069 176.931 176.870 -0.013 0.000 1.129 79 L CA 0.668 55.500 54.840 -0.013 0.000 0.839 79 L CB 1.394 43.450 42.059 -0.004 0.000 1.133 79 L HN 0.678 nan 8.230 nan 0.000 0.453 80 V N 3.716 123.600 119.914 -0.050 0.000 3.426 80 V HA 0.616 4.736 4.120 -0.000 0.000 0.279 80 V C 0.634 176.629 176.094 -0.165 0.000 1.544 80 V CA 0.708 62.979 62.300 -0.048 0.000 1.017 80 V CB 0.506 32.314 31.823 -0.026 0.000 0.821 80 V HN 1.028 nan 8.190 nan 0.000 0.432 81 G N -0.556 108.059 108.800 -0.308 0.000 2.398 81 G HA2 0.391 4.351 3.960 -0.000 0.000 0.251 81 G HA3 0.391 4.351 3.960 -0.000 0.000 0.251 81 G C -0.830 173.733 174.900 -0.561 0.000 1.277 81 G CA 0.468 45.115 45.100 -0.755 0.000 0.927 81 G HN 0.118 nan 8.290 nan 0.000 0.477 82 T N -1.527 112.641 114.554 -0.644 0.000 2.853 82 T HA 0.765 5.115 4.350 -0.000 0.000 0.311 82 T C -1.033 173.595 174.700 -0.120 0.000 1.307 82 T CA 0.793 62.750 62.100 -0.237 0.000 1.019 82 T CB 1.875 70.765 68.868 0.037 0.000 1.264 82 T HN 1.592 nan 8.240 nan 0.000 0.497 83 T N 1.197 115.754 114.554 0.004 0.000 2.693 83 T HA 0.731 5.080 4.350 -0.000 0.000 0.304 83 T C -2.033 172.692 174.700 0.042 0.000 1.471 83 T CA -0.680 61.448 62.100 0.047 0.000 0.993 83 T CB 1.655 70.504 68.868 -0.031 0.000 1.554 83 T HN 0.814 nan 8.240 nan 0.000 0.496 84 R N 1.070 121.590 120.500 0.034 0.000 2.604 84 R HA 0.519 4.859 4.340 -0.000 0.000 0.261 84 R C -1.857 174.431 176.300 -0.020 0.000 1.080 84 R CA -0.585 55.523 56.100 0.015 0.000 0.917 84 R CB 0.975 31.253 30.300 -0.036 0.000 1.252 84 R HN 0.497 nan 8.270 nan 0.000 0.456 85 F N 2.436 122.430 119.950 0.073 0.000 2.394 85 F HA 0.764 5.291 4.527 -0.000 0.000 0.340 85 F C 0.757 176.443 175.800 -0.191 0.000 1.105 85 F CA 0.098 58.154 58.000 0.093 0.000 1.124 85 F CB 1.959 41.111 39.000 0.255 0.000 1.145 85 F HN 0.706 nan 8.300 nan 0.000 0.505 86 A N 0.755 123.488 122.820 -0.145 0.000 2.593 86 A HA 0.690 5.010 4.320 -0.000 0.000 0.304 86 A C -0.542 176.739 177.584 -0.504 0.000 1.233 86 A CA -0.838 50.788 52.037 -0.685 0.000 0.661 86 A CB 0.715 19.157 19.000 -0.929 0.000 1.338 86 A HN 0.561 nan 8.150 nan 0.000 0.495 87 E N -0.618 119.328 120.200 -0.425 0.000 2.210 87 E HA -0.176 4.173 4.350 -0.000 0.000 0.201 87 E C -1.054 175.504 176.600 -0.071 0.000 1.339 87 E CA 0.985 57.305 56.400 -0.133 0.000 0.699 87 E CB -1.758 28.000 29.700 0.096 0.000 1.126 87 E HN 0.450 nan 8.360 nan 0.000 0.355 88 F N 0.035 120.023 119.950 0.064 0.000 2.443 88 F HA 0.229 4.756 4.527 -0.000 0.000 0.353 88 F C 1.588 177.353 175.800 -0.057 0.000 1.101 88 F CA -0.566 57.456 58.000 0.036 0.000 1.226 88 F CB 0.639 39.749 39.000 0.184 0.000 1.140 88 F HN 0.016 nan 8.300 nan 0.000 0.557 89 L N 5.624 126.863 121.223 0.026 0.000 2.387 89 L HA 0.245 4.585 4.340 -0.000 0.000 0.259 89 L C -1.871 174.782 176.870 -0.361 0.000 1.050 89 L CA -1.722 53.055 54.840 -0.105 0.000 0.922 89 L CB 1.034 43.050 42.059 -0.072 0.000 1.280 89 L HN 0.383 nan 8.230 nan 0.000 0.449 90 P HA -0.206 nan 4.420 nan 0.000 0.216 90 P C 1.487 178.542 177.300 -0.409 0.000 1.150 90 P CA 1.182 63.882 63.100 -0.668 0.000 0.843 90 P CB 0.379 32.006 31.700 -0.122 0.000 0.787 91 A N -1.190 121.502 122.820 -0.212 0.000 2.121 91 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 91 A C 2.136 179.645 177.584 -0.126 0.000 1.154 91 A CA 1.084 53.048 52.037 -0.123 0.000 0.679 91 A CB -1.282 17.675 19.000 -0.072 0.000 0.795 91 A HN 0.134 nan 8.150 nan 0.000 0.458 92 L N -0.441 120.675 121.223 -0.178 0.000 2.116 92 L HA 0.115 4.455 4.340 -0.000 0.000 0.200 92 L C -1.370 175.424 176.870 -0.126 0.000 1.084 92 L CA 0.153 54.915 54.840 -0.130 0.000 0.766 92 L CB -1.630 40.362 42.059 -0.113 0.000 0.930 92 L HN 0.223 nan 8.230 nan 0.000 0.453 93 P HA 0.452 nan 4.420 nan 0.000 0.285 93 P C -1.184 175.972 177.300 -0.240 0.000 1.269 93 P CA -0.117 62.755 63.100 -0.381 0.000 0.844 93 P CB 2.166 33.569 31.700 -0.494 0.000 1.094 94 A N 0.411 123.094 122.820 -0.228 0.000 2.609 94 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 94 A C -0.706 176.893 177.584 0.024 0.000 1.096 94 A CA -0.283 51.705 52.037 -0.082 0.000 0.684 94 A CB 0.874 19.849 19.000 -0.041 0.000 1.282 94 A HN 0.899 nan 8.150 nan 0.000 0.412 95 C N -0.755 118.601 119.300 0.093 0.000 3.314 95 C HA 0.884 5.344 4.460 -0.000 0.000 0.344 95 C C -0.778 174.310 174.990 0.164 0.000 1.461 95 C CA -0.543 58.608 59.018 0.222 0.000 1.249 95 C CB 0.812 28.833 27.740 0.469 0.000 1.632 95 C HN 1.226 nan 8.230 nan 0.000 0.452 96 E N 0.743 121.064 120.200 0.202 0.000 2.191 96 E HA 0.727 5.076 4.350 -0.000 0.000 0.274 96 E C -0.662 176.090 176.600 0.253 0.000 0.948 96 E CA -0.740 55.785 56.400 0.208 0.000 0.802 96 E CB 1.376 31.244 29.700 0.281 0.000 1.137 96 E HN 0.782 nan 8.360 nan 0.000 0.397 97 I N 1.189 121.831 120.570 0.121 0.000 2.377 97 I HA 0.908 5.078 4.170 -0.000 0.000 0.293 97 I C 0.091 176.221 176.117 0.021 0.000 0.987 97 I CA -0.317 61.003 61.300 0.032 0.000 1.185 97 I CB 1.357 39.257 38.000 -0.167 0.000 1.341 97 I HN 0.658 nan 8.210 nan 0.000 0.455 98 G N 3.868 112.747 108.800 0.132 0.000 2.364 98 G HA2 0.226 4.186 3.960 -0.000 0.000 0.286 98 G HA3 0.226 4.186 3.960 -0.000 0.000 0.286 98 G C -1.291 173.778 174.900 0.282 0.000 1.241 98 G CA -0.543 44.525 45.100 -0.053 0.000 0.887 98 G HN 0.817 nan 8.290 nan 0.000 0.484 99 W N 0.281 121.656 121.300 0.125 0.000 5.770 99 W HA -0.192 4.468 4.660 -0.000 0.000 0.389 99 W C -0.133 176.581 176.519 0.325 0.000 1.469 99 W CA 0.989 58.507 57.345 0.288 0.000 0.975 99 W CB -2.664 26.869 29.460 0.121 0.000 2.622 99 W HN 0.516 nan 8.180 nan 0.000 1.500 100 T N 1.860 116.606 114.554 0.320 0.000 2.749 100 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 100 T C 0.084 174.946 174.700 0.270 0.000 0.970 100 T CA -0.239 61.983 62.100 0.204 0.000 0.980 100 T CB 1.535 70.450 68.868 0.080 0.000 0.924 100 T HN 0.273 nan 8.240 nan 0.000 0.456 101 W N 3.382 124.778 121.300 0.160 0.000 2.950 101 W HA 0.789 5.448 4.660 -0.000 0.000 0.340 101 W C -2.448 174.157 176.519 0.143 0.000 1.139 101 W CA -1.444 55.973 57.345 0.120 0.000 1.188 101 W CB 0.673 30.181 29.460 0.080 0.000 1.426 101 W HN 0.407 nan 8.180 nan 0.000 0.531 102 L N 1.760 123.224 121.223 0.402 0.000 2.371 102 L HA 0.229 4.568 4.340 -0.000 0.000 0.262 102 L C -0.160 177.010 176.870 0.500 0.000 1.006 102 L CA -0.964 54.034 54.840 0.264 0.000 0.818 102 L CB 2.094 44.287 42.059 0.223 0.000 1.354 102 L HN 0.455 nan 8.230 nan 0.000 0.415 103 D N 1.242 121.828 120.400 0.310 0.000 2.525 103 D HA -0.103 4.536 4.640 -0.000 0.000 0.235 103 D C 1.191 177.468 176.300 -0.039 0.000 1.137 103 D CA 0.190 54.312 54.000 0.204 0.000 0.868 103 D CB 0.985 41.862 40.800 0.129 0.000 1.180 103 D HN 0.549 nan 8.370 nan 0.000 0.465 104 Q N 3.964 123.603 119.800 -0.268 0.000 2.197 104 Q HA -0.295 4.045 4.340 -0.000 0.000 0.207 104 Q C 1.632 177.409 176.000 -0.372 0.000 0.984 104 Q CA 1.917 57.294 55.803 -0.709 0.000 0.869 104 Q CB -0.633 27.874 28.738 -0.385 0.000 0.906 104 Q HN 0.567 nan 8.270 nan 0.000 0.426 105 A N 0.878 123.615 122.820 -0.139 0.000 2.084 105 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 105 A C 1.893 179.480 177.584 0.006 0.000 1.161 105 A CA 1.530 53.539 52.037 -0.046 0.000 0.653 105 A CB -0.233 18.757 19.000 -0.016 0.000 0.802 105 A HN 0.439 nan 8.150 nan 0.000 0.457 106 Q N -0.228 119.597 119.800 0.041 0.000 2.247 106 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 106 Q C -0.604 175.532 176.000 0.226 0.000 0.872 106 Q CA 0.014 55.886 55.803 0.116 0.000 0.951 106 Q CB -0.002 28.803 28.738 0.112 0.000 1.099 106 Q HN 0.820 nan 8.270 nan 0.000 0.501 107 H N -0.400 118.701 119.070 0.051 0.000 2.767 107 H HA 0.177 4.733 4.556 -0.000 0.000 0.316 107 H C 1.044 176.397 175.328 0.041 0.000 1.059 107 H CA 0.246 56.325 56.048 0.051 0.000 1.461 107 H CB 0.752 30.547 29.762 0.056 0.000 1.475 107 H HN 0.410 nan 8.280 nan 0.000 0.531 108 G N 2.306 111.183 108.800 0.128 0.000 2.162 108 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.260 108 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.260 108 G C 1.296 176.242 174.900 0.076 0.000 0.976 108 G CA 0.743 45.892 45.100 0.083 0.000 0.655 108 G HN 0.666 nan 8.290 nan 0.000 0.533 109 S N -0.359 115.392 115.700 0.086 0.000 2.561 109 S HA 0.369 4.838 4.470 -0.000 0.000 0.225 109 S C 2.361 177.000 174.600 0.065 0.000 0.977 109 S CA 1.427 59.668 58.200 0.067 0.000 0.926 109 S CB -0.061 63.176 63.200 0.062 0.000 0.769 109 S HN 2.373 nan 8.310 nan 0.000 0.533 110 G N 0.774 109.620 108.800 0.076 0.000 2.184 110 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 110 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 110 G C 0.557 175.512 174.900 0.090 0.000 0.975 110 G CA 0.489 45.649 45.100 0.100 0.000 0.642 110 G HN 0.630 nan 8.290 nan 0.000 0.536 111 L N 1.615 122.875 121.223 0.061 0.000 1.990 111 L HA -0.037 4.303 4.340 -0.000 0.000 0.213 111 L C 2.405 179.308 176.870 0.056 0.000 1.072 111 L CA 3.260 58.125 54.840 0.040 0.000 0.755 111 L CB -1.030 41.054 42.059 0.041 0.000 0.889 111 L HN 0.466 nan 8.230 nan 0.000 0.432 112 N N -0.450 118.287 118.700 0.061 0.000 2.037 112 N HA -0.276 4.464 4.740 -0.000 0.000 0.196 112 N C 2.065 177.638 175.510 0.104 0.000 1.034 112 N CA 2.062 55.148 53.050 0.059 0.000 0.861 112 N CB -0.177 38.328 38.487 0.030 0.000 1.039 112 N HN 0.305 nan 8.380 nan 0.000 0.427 113 R N -0.532 120.056 120.500 0.147 0.000 2.117 113 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 113 R C 2.355 178.879 176.300 0.372 0.000 1.143 113 R CA 1.690 57.942 56.100 0.253 0.000 0.968 113 R CB -0.298 30.180 30.300 0.297 0.000 0.863 113 R HN 0.420 nan 8.270 nan 0.000 0.444 114 M N 0.088 119.826 119.600 0.230 0.000 2.175 114 M HA -0.143 4.336 4.480 -0.000 0.000 0.264 114 M C 1.970 178.362 176.300 0.154 0.000 1.063 114 M CA 1.552 56.886 55.300 0.056 0.000 1.119 114 M CB 0.084 32.575 32.600 -0.183 0.000 1.377 114 M HN 0.153 nan 8.290 nan 0.000 0.415 115 I N -0.087 120.552 120.570 0.114 0.000 2.202 115 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 115 I C 2.242 178.424 176.117 0.108 0.000 1.091 115 I CA 0.952 62.302 61.300 0.082 0.000 1.368 115 I CB -0.383 37.636 38.000 0.033 0.000 1.058 115 I HN 0.173 nan 8.210 nan 0.000 0.410 116 K N 0.257 120.739 120.400 0.137 0.000 2.097 116 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 116 K C 2.054 178.800 176.600 0.242 0.000 1.049 116 K CA 1.596 57.965 56.287 0.138 0.000 0.933 116 K CB -0.865 31.720 32.500 0.141 0.000 0.717 116 K HN 0.365 nan 8.250 nan 0.000 0.442 117 Y N 1.784 122.239 120.300 0.259 0.000 2.165 117 Y HA -0.190 4.359 4.550 -0.000 0.000 0.286 117 Y C 2.040 178.133 175.900 0.321 0.000 1.155 117 Y CA 1.424 59.755 58.100 0.386 0.000 1.164 117 Y CB -0.310 38.475 38.460 0.542 0.000 0.978 117 Y HN -0.083 nan 8.280 nan 0.000 0.513 118 L N -0.678 120.667 121.223 0.203 0.000 2.056 118 L HA -0.235 4.104 4.340 -0.000 0.000 0.207 118 L C 2.533 179.458 176.870 0.092 0.000 1.078 118 L CA 1.517 56.413 54.840 0.094 0.000 0.749 118 L CB -0.472 41.667 42.059 0.134 0.000 0.901 118 L HN 0.329 nan 8.230 nan 0.000 0.433 119 M N -0.534 119.124 119.600 0.097 0.000 2.086 119 M HA -0.242 4.237 4.480 -0.000 0.000 0.261 119 M C 2.310 178.680 176.300 0.116 0.000 1.067 119 M CA 1.859 57.241 55.300 0.138 0.000 1.116 119 M CB -0.431 32.057 32.600 -0.186 0.000 1.348 119 M HN 0.194 nan 8.290 nan 0.000 0.407 120 L N -0.177 121.020 121.223 -0.045 0.000 2.046 120 L HA -0.233 4.106 4.340 -0.000 0.000 0.208 120 L C 2.576 179.103 176.870 -0.572 0.000 1.077 120 L CA 1.364 56.023 54.840 -0.302 0.000 0.747 120 L CB -0.649 41.315 42.059 -0.158 0.000 0.896 120 L HN 0.290 nan 8.230 nan 0.000 0.432 121 K N -0.721 119.483 120.400 -0.325 0.000 2.063 121 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 121 K C 2.247 178.817 176.600 -0.050 0.000 1.048 121 K CA 1.883 58.107 56.287 -0.105 0.000 0.928 121 K CB -0.100 32.350 32.500 -0.083 0.000 0.713 121 K HN 0.307 nan 8.250 nan 0.000 0.442 122 H N -0.277 118.738 119.070 -0.092 0.000 2.363 122 H HA 0.085 4.640 4.556 -0.000 0.000 0.301 122 H C 1.584 176.816 175.328 -0.160 0.000 1.074 122 H CA 1.704 57.709 56.048 -0.072 0.000 1.354 122 H CB -0.191 29.570 29.762 -0.001 0.000 1.397 122 H HN 0.253 nan 8.280 nan 0.000 0.516 123 A N -0.116 122.497 122.820 -0.345 0.000 1.883 123 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 123 A C 2.062 179.298 177.584 -0.581 0.000 1.186 123 A CA 1.704 53.430 52.037 -0.519 0.000 0.624 123 A CB -0.987 17.737 19.000 -0.461 0.000 0.822 123 A HN 0.443 nan 8.150 nan 0.000 0.444 124 F N -0.172 119.508 119.950 -0.450 0.000 2.262 124 F HA 0.026 4.552 4.527 -0.000 0.000 0.292 124 F C 2.060 177.716 175.800 -0.240 0.000 1.081 124 F CA 1.142 58.876 58.000 -0.444 0.000 1.355 124 F CB -0.204 38.259 39.000 -0.895 0.000 1.069 124 F HN 0.161 nan 8.300 nan 0.000 0.506 125 D N -0.540 119.862 120.400 0.003 0.000 2.183 125 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 125 D C 1.519 177.829 176.300 0.017 0.000 0.962 125 D CA 0.972 55.027 54.000 0.091 0.000 0.849 125 D CB -0.244 40.666 40.800 0.183 0.000 0.978 125 D HN 0.367 nan 8.370 nan 0.000 0.488 126 N N -0.220 118.435 118.700 -0.075 0.000 2.420 126 N HA 0.126 4.866 4.740 -0.000 0.000 0.185 126 N C 1.717 177.103 175.510 -0.206 0.000 1.033 126 N CA 0.075 53.056 53.050 -0.115 0.000 0.879 126 N CB 0.479 38.920 38.487 -0.077 0.000 1.071 126 N HN -0.043 nan 8.380 nan 0.000 0.437 127 L N 0.974 121.980 121.223 -0.363 0.000 2.478 127 L HA 0.172 4.512 4.340 -0.000 0.000 0.223 127 L C 0.073 176.862 176.870 -0.135 0.000 1.140 127 L CA 0.304 54.971 54.840 -0.287 0.000 0.842 127 L CB -0.201 41.620 42.059 -0.397 0.000 0.953 127 L HN 0.173 nan 8.230 nan 0.000 0.452 128 R N -0.688 119.746 120.500 -0.110 0.000 3.525 128 R HA -0.176 4.164 4.340 -0.000 0.000 0.276 128 R C -0.003 176.280 176.300 -0.028 0.000 1.116 128 R CA 0.408 56.491 56.100 -0.028 0.000 0.745 128 R CB -2.225 28.068 30.300 -0.011 0.000 1.185 128 R HN 0.352 nan 8.270 nan 0.000 0.454 129 M N -0.047 119.496 119.600 -0.095 0.000 2.226 129 M HA 0.056 4.536 4.480 -0.000 0.000 0.324 129 M C 1.863 178.195 176.300 0.053 0.000 1.112 129 M CA 0.386 55.619 55.300 -0.111 0.000 1.176 129 M CB 0.978 33.402 32.600 -0.292 0.000 1.430 129 M HN 0.147 nan 8.290 nan 0.000 0.462 130 V N -0.925 119.010 119.914 0.036 0.000 3.621 130 V HA 0.392 4.512 4.120 -0.000 0.000 0.285 130 V C 0.211 176.402 176.094 0.161 0.000 1.346 130 V CA 0.100 62.449 62.300 0.082 0.000 1.104 130 V CB -0.309 31.513 31.823 -0.001 0.000 0.913 130 V HN 0.882 nan 8.190 nan 0.000 0.432 131 R N -0.018 120.565 120.500 0.138 0.000 2.563 131 R HA 0.639 4.979 4.340 -0.000 0.000 0.262 131 R C -2.435 173.882 176.300 0.028 0.000 1.128 131 R CA -0.398 55.788 56.100 0.142 0.000 0.969 131 R CB 2.567 32.910 30.300 0.071 0.000 1.251 131 R HN 0.076 nan 8.270 nan 0.000 0.442 132 V N 4.239 124.207 119.914 0.091 0.000 2.487 132 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 132 V C -0.195 175.954 176.094 0.093 0.000 1.028 132 V CA -0.701 61.599 62.300 -0.000 0.000 0.860 132 V CB 1.602 33.330 31.823 -0.158 0.000 0.991 132 V HN 0.761 nan 8.190 nan 0.000 0.427 133 Q N 3.700 123.550 119.800 0.084 0.000 2.259 133 Q HA 0.759 5.098 4.340 -0.000 0.000 0.246 133 Q C -1.641 174.410 176.000 0.086 0.000 0.920 133 Q CA -0.441 55.421 55.803 0.098 0.000 0.895 133 Q CB 1.530 30.320 28.738 0.087 0.000 1.220 133 Q HN 0.665 nan 8.270 nan 0.000 0.439 134 L N 1.745 123.034 121.223 0.110 0.000 2.393 134 L HA 0.664 5.003 4.340 -0.000 0.000 0.260 134 L C -1.061 175.911 176.870 0.169 0.000 1.002 134 L CA -0.375 54.504 54.840 0.065 0.000 0.818 134 L CB 2.519 44.586 42.059 0.014 0.000 1.369 134 L HN 0.848 nan 8.230 nan 0.000 0.412 135 S N -0.192 115.558 115.700 0.082 0.000 2.565 135 S HA 0.890 5.359 4.470 -0.000 0.000 0.269 135 S C -0.992 173.646 174.600 0.063 0.000 1.153 135 S CA -0.578 57.717 58.200 0.158 0.000 0.835 135 S CB 2.247 65.481 63.200 0.056 0.000 1.122 135 S HN 0.700 nan 8.310 nan 0.000 0.462 136 T N 0.279 114.916 114.554 0.138 0.000 2.802 136 T HA 0.693 5.043 4.350 -0.000 0.000 0.311 136 T C -0.611 174.083 174.700 -0.011 0.000 1.405 136 T CA 0.007 62.126 62.100 0.031 0.000 1.016 136 T CB 1.254 70.126 68.868 0.006 0.000 1.352 136 T HN 1.718 nan 8.240 nan 0.000 0.498 137 A N 1.477 124.249 122.820 -0.079 0.000 2.498 137 A HA 0.572 4.892 4.320 -0.000 0.000 0.239 137 A C 1.724 179.078 177.584 -0.383 0.000 1.068 137 A CA 0.543 52.495 52.037 -0.140 0.000 0.766 137 A CB -0.324 18.632 19.000 -0.074 0.000 1.003 137 A HN 1.346 nan 8.150 nan 0.000 0.497 138 A N 1.988 124.498 122.820 -0.516 0.000 2.024 138 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 138 A C 2.243 179.434 177.584 -0.655 0.000 1.164 138 A CA 2.209 53.626 52.037 -1.032 0.000 0.643 138 A CB -0.567 18.120 19.000 -0.522 0.000 0.806 138 A HN 0.820 nan 8.150 nan 0.000 0.451 139 S N -0.003 115.476 115.700 -0.369 0.000 2.489 139 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 139 S C 1.026 175.306 174.600 -0.534 0.000 0.995 139 S CA 0.124 58.151 58.200 -0.288 0.000 0.934 139 S CB -0.262 62.897 63.200 -0.068 0.000 0.771 139 S HN 0.587 nan 8.310 nan 0.000 0.522 140 N N 1.969 120.308 118.700 -0.602 0.000 3.124 140 N HA 0.218 4.958 4.740 -0.000 0.000 0.284 140 N C 0.593 175.862 175.510 -0.402 0.000 1.209 140 N CA -0.061 52.567 53.050 -0.703 0.000 1.149 140 N CB -0.209 37.989 38.487 -0.481 0.000 1.434 140 N HN 0.308 nan 8.380 nan 0.000 0.529 141 L N 0.791 121.816 121.223 -0.331 0.000 2.201 141 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 141 L C 2.463 179.263 176.870 -0.117 0.000 1.105 141 L CA 0.822 55.564 54.840 -0.163 0.000 0.775 141 L CB -0.126 41.867 42.059 -0.109 0.000 0.913 141 L HN 0.400 nan 8.230 nan 0.000 0.440 142 R N 0.547 120.962 120.500 -0.142 0.000 2.061 142 R HA -0.159 4.180 4.340 -0.000 0.000 0.230 142 R C 2.411 178.651 176.300 -0.099 0.000 1.140 142 R CA 1.517 57.560 56.100 -0.095 0.000 0.940 142 R CB -0.352 29.901 30.300 -0.078 0.000 0.839 142 R HN 0.274 nan 8.270 nan 0.000 0.429 143 A N 0.725 123.471 122.820 -0.122 0.000 1.948 143 A HA -0.257 4.062 4.320 -0.000 0.000 0.220 143 A C 2.088 179.607 177.584 -0.109 0.000 1.177 143 A CA 1.751 53.723 52.037 -0.110 0.000 0.636 143 A CB -0.569 18.369 19.000 -0.104 0.000 0.815 143 A HN 0.573 nan 8.150 nan 0.000 0.449 144 Q N -1.004 118.750 119.800 -0.077 0.000 2.050 144 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 144 Q C 2.271 178.246 176.000 -0.041 0.000 0.980 144 Q CA 1.308 57.109 55.803 -0.004 0.000 0.840 144 Q CB -0.471 28.340 28.738 0.122 0.000 0.898 144 Q HN 0.692 nan 8.270 nan 0.000 0.424 145 G N 0.514 109.294 108.800 -0.033 0.000 2.422 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 145 G C 1.467 176.338 174.900 -0.049 0.000 1.146 145 G CA 0.830 45.914 45.100 -0.026 0.000 0.769 145 G HN 0.417 nan 8.290 nan 0.000 0.547 146 A N 0.686 123.465 122.820 -0.068 0.000 1.898 146 A HA 0.108 4.427 4.320 -0.000 0.000 0.216 146 A C 2.380 179.907 177.584 -0.095 0.000 1.181 146 A CA 1.125 53.124 52.037 -0.064 0.000 0.620 146 A CB -0.321 18.642 19.000 -0.062 0.000 0.819 146 A HN 0.362 nan 8.150 nan 0.000 0.442 147 I N 0.043 120.505 120.570 -0.181 0.000 2.163 147 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 147 I C 1.941 177.921 176.117 -0.228 0.000 1.085 147 I CA 1.621 62.739 61.300 -0.305 0.000 1.347 147 I CB -0.463 37.106 38.000 -0.718 0.000 1.044 147 I HN 0.237 nan 8.210 nan 0.000 0.408 148 D N 0.922 121.220 120.400 -0.170 0.000 2.123 148 D HA -0.184 4.455 4.640 -0.000 0.000 0.196 148 D C 2.177 178.465 176.300 -0.020 0.000 0.992 148 D CA 1.274 55.246 54.000 -0.048 0.000 0.833 148 D CB -0.178 40.627 40.800 0.009 0.000 0.954 148 D HN 0.301 nan 8.370 nan 0.000 0.455 149 K N 0.058 120.442 120.400 -0.027 0.000 2.148 149 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 149 K C 2.222 178.821 176.600 -0.002 0.000 1.050 149 K CA 0.244 56.524 56.287 -0.012 0.000 0.942 149 K CB -0.051 32.442 32.500 -0.012 0.000 0.724 149 K HN 0.161 nan 8.250 nan 0.000 0.446 150 L N -0.384 120.842 121.223 0.005 0.000 2.265 150 L HA -0.117 4.222 4.340 -0.000 0.000 0.215 150 L C 1.333 178.241 176.870 0.063 0.000 1.117 150 L CA 1.168 56.037 54.840 0.049 0.000 0.782 150 L CB -0.281 41.816 42.059 0.064 0.000 0.914 150 L HN 0.507 nan 8.230 nan 0.000 0.441 151 G N -0.909 107.916 108.800 0.041 0.000 2.148 151 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.203 151 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.203 151 G C 0.248 175.201 174.900 0.087 0.000 0.993 151 G CA -0.178 44.956 45.100 0.057 0.000 0.661 151 G HN 0.501 nan 8.290 nan 0.000 0.518 152 A N 0.285 123.155 122.820 0.082 0.000 2.401 152 A HA 0.661 4.981 4.320 -0.000 0.000 0.259 152 A C 0.454 178.158 177.584 0.200 0.000 1.103 152 A CA 0.052 52.168 52.037 0.131 0.000 0.789 152 A CB 0.447 19.501 19.000 0.089 0.000 1.035 152 A HN 0.310 nan 8.150 nan 0.000 0.491 153 Q N 1.366 121.290 119.800 0.207 0.000 2.257 153 Q HA 0.234 4.574 4.340 -0.000 0.000 0.255 153 Q C -0.075 176.038 176.000 0.188 0.000 0.920 153 Q CA -0.339 55.568 55.803 0.173 0.000 0.927 153 Q CB 1.585 30.379 28.738 0.095 0.000 1.229 153 Q HN 0.765 nan 8.270 nan 0.000 0.433 154 R N 1.722 122.273 120.500 0.086 0.000 2.442 154 R HA 0.020 4.359 4.340 -0.000 0.000 0.291 154 R C 0.342 176.503 176.300 -0.233 0.000 1.069 154 R CA 0.474 56.395 56.100 -0.300 0.000 1.022 154 R CB 0.488 30.508 30.300 -0.468 0.000 0.976 154 R HN 0.658 nan 8.270 nan 0.000 0.443 155 E N 1.794 121.834 120.200 -0.267 0.000 2.434 155 E HA 0.196 4.546 4.350 -0.000 0.000 0.207 155 E C 0.248 176.735 176.600 -0.188 0.000 0.929 155 E CA 0.127 56.429 56.400 -0.162 0.000 1.001 155 E CB 1.260 30.906 29.700 -0.090 0.000 1.016 155 E HN 0.808 nan 8.360 nan 0.000 0.502 156 G N 0.173 108.812 108.800 -0.267 0.000 2.523 156 G HA2 0.420 4.379 3.960 -0.000 0.000 0.291 156 G HA3 0.420 4.379 3.960 -0.000 0.000 0.291 156 G C -1.686 173.050 174.900 -0.275 0.000 1.450 156 G CA -0.620 44.342 45.100 -0.230 0.000 0.790 156 G HN -0.059 nan 8.290 nan 0.000 0.496 157 V N 1.033 120.832 119.914 -0.193 0.000 2.443 157 V HA 0.474 4.593 4.120 -0.000 0.000 0.293 157 V C -0.126 175.944 176.094 -0.040 0.000 1.021 157 V CA -0.587 61.663 62.300 -0.084 0.000 0.848 157 V CB 1.191 32.971 31.823 -0.071 0.000 0.998 157 V HN 0.630 nan 8.190 nan 0.000 0.424 158 L N 5.432 126.630 121.223 -0.042 0.000 2.264 158 L HA 0.620 4.959 4.340 -0.000 0.000 0.289 158 L C 0.348 177.250 176.870 0.054 0.000 1.044 158 L CA -0.682 54.119 54.840 -0.064 0.000 0.807 158 L CB 0.828 42.705 42.059 -0.303 0.000 1.192 158 L HN 0.509 nan 8.230 nan 0.000 0.425 159 R N 2.716 123.254 120.500 0.064 0.000 2.441 159 R HA 0.185 4.525 4.340 -0.000 0.000 0.284 159 R C 0.021 176.385 176.300 0.108 0.000 1.070 159 R CA -0.701 55.448 56.100 0.082 0.000 1.047 159 R CB 0.379 30.712 30.300 0.055 0.000 1.016 159 R HN 0.579 nan 8.270 nan 0.000 0.477 160 N N 1.164 119.923 118.700 0.098 0.000 2.727 160 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 160 N C 0.402 175.980 175.510 0.115 0.000 1.048 160 N CA 0.907 54.008 53.050 0.086 0.000 0.714 160 N CB -1.285 37.239 38.487 0.061 0.000 0.959 160 N HN 0.674 nan 8.380 nan 0.000 0.544 161 H N -0.613 118.478 119.070 0.034 0.000 2.654 161 H HA 0.133 4.689 4.556 -0.000 0.000 0.264 161 H C 0.634 175.988 175.328 0.042 0.000 0.954 161 H CA 0.740 56.811 56.048 0.038 0.000 1.199 161 H CB 0.731 30.518 29.762 0.041 0.000 1.446 161 H HN 0.531 nan 8.280 nan 0.000 0.516 162 R N -0.047 120.444 120.500 -0.016 0.000 2.739 162 R HA 0.500 4.840 4.340 -0.000 0.000 0.271 162 R C -1.360 174.943 176.300 0.006 0.000 1.010 162 R CA -0.994 55.087 56.100 -0.033 0.000 0.897 162 R CB 1.864 32.177 30.300 0.022 0.000 1.236 162 R HN -0.091 nan 8.270 nan 0.000 0.466 163 R N 1.166 121.671 120.500 0.008 0.000 2.604 163 R HA 0.470 4.810 4.340 -0.000 0.000 0.287 163 R C -0.083 176.228 176.300 0.019 0.000 0.970 163 R CA -0.746 55.362 56.100 0.014 0.000 0.946 163 R CB 1.373 31.678 30.300 0.008 0.000 1.127 163 R HN 0.398 nan 8.270 nan 0.000 0.473 164 L N 0.853 122.082 121.223 0.010 0.000 2.567 164 L HA 0.279 4.619 4.340 -0.000 0.000 0.238 164 L C 1.708 178.551 176.870 -0.045 0.000 1.168 164 L CA -0.178 54.661 54.840 -0.002 0.000 0.817 164 L CB 0.371 42.432 42.059 0.003 0.000 1.409 164 L HN 0.782 nan 8.230 nan 0.000 0.502 165 A N 0.398 123.158 122.820 -0.099 0.000 1.940 165 A HA -0.109 4.210 4.320 -0.000 0.000 0.219 165 A C 1.835 179.363 177.584 -0.095 0.000 1.176 165 A CA 1.853 53.818 52.037 -0.121 0.000 0.631 165 A CB -1.153 17.738 19.000 -0.181 0.000 0.814 165 A HN 0.929 nan 8.150 nan 0.000 0.446 166 G N -2.290 106.456 108.800 -0.091 0.000 3.026 166 G HA2 0.371 4.331 3.960 -0.000 0.000 0.208 166 G HA3 0.371 4.331 3.960 -0.000 0.000 0.208 166 G C 1.109 175.983 174.900 -0.042 0.000 1.169 166 G CA 0.561 45.621 45.100 -0.067 0.000 0.788 166 G HN 1.665 nan 8.290 nan 0.000 0.533 167 G N -0.353 108.427 108.800 -0.034 0.000 2.175 167 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 167 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 167 G C 0.524 175.418 174.900 -0.010 0.000 0.982 167 G CA 0.232 45.322 45.100 -0.017 0.000 0.641 167 G HN 0.771 nan 8.290 nan 0.000 0.527 168 R N 0.431 120.923 120.500 -0.013 0.000 2.537 168 R HA 0.520 4.860 4.340 -0.000 0.000 0.280 168 R C 0.574 176.879 176.300 0.008 0.000 1.058 168 R CA -0.537 55.562 56.100 -0.002 0.000 1.057 168 R CB 0.148 30.446 30.300 -0.003 0.000 0.973 168 R HN 0.246 nan 8.270 nan 0.000 0.438 169 L N 3.591 124.821 121.223 0.012 0.000 2.416 169 L HA 0.146 4.485 4.340 -0.000 0.000 0.272 169 L C -0.131 176.755 176.870 0.027 0.000 1.161 169 L CA 0.406 55.257 54.840 0.019 0.000 0.845 169 L CB 0.953 43.025 42.059 0.021 0.000 1.119 169 L HN 0.773 nan 8.230 nan 0.000 0.464 170 D N 0.972 121.393 120.400 0.035 0.000 2.570 170 D HA 0.289 4.928 4.640 -0.000 0.000 0.244 170 D C -1.168 175.169 176.300 0.061 0.000 1.178 170 D CA -0.526 53.496 54.000 0.037 0.000 0.881 170 D CB 1.873 42.690 40.800 0.029 0.000 1.453 170 D HN 0.269 nan 8.370 nan 0.000 0.447 171 D N -0.142 120.292 120.400 0.057 0.000 2.354 171 D HA 0.393 5.033 4.640 -0.000 0.000 0.247 171 D C -0.323 176.037 176.300 0.099 0.000 1.138 171 D CA 0.236 54.296 54.000 0.099 0.000 0.958 171 D CB 0.904 41.772 40.800 0.114 0.000 1.144 171 D HN 0.075 nan 8.370 nan 0.000 0.458 172 T N 1.082 115.730 114.554 0.157 0.000 2.812 172 T HA 0.338 4.688 4.350 -0.000 0.000 0.282 172 T C -0.562 174.291 174.700 0.256 0.000 0.990 172 T CA -0.529 61.663 62.100 0.155 0.000 0.960 172 T CB 0.385 69.361 68.868 0.180 0.000 0.948 172 T HN 0.024 nan 8.240 nan 0.000 0.438 173 F N 3.045 122.967 119.950 -0.046 0.000 2.411 173 F HA 0.471 4.997 4.527 -0.000 0.000 0.355 173 F C 0.237 175.919 175.800 -0.196 0.000 1.117 173 F CA -1.372 56.536 58.000 -0.152 0.000 1.139 173 F CB 0.687 39.647 39.000 -0.067 0.000 1.120 173 F HN 0.154 nan 8.300 nan 0.000 0.493 174 V N 5.479 125.266 119.914 -0.212 0.000 2.513 174 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 174 V C -0.731 175.169 176.094 -0.323 0.000 1.035 174 V CA -0.968 61.246 62.300 -0.144 0.000 0.889 174 V CB 1.515 33.273 31.823 -0.109 0.000 0.988 174 V HN 0.561 nan 8.190 nan 0.000 0.440 175 Y N 1.540 121.847 120.300 0.010 0.000 2.605 175 Y HA 0.769 5.319 4.550 -0.000 0.000 0.343 175 Y C 0.367 176.287 175.900 0.034 0.000 1.036 175 Y CA -0.679 57.432 58.100 0.019 0.000 1.065 175 Y CB 2.487 40.967 38.460 0.034 0.000 1.288 175 Y HN 0.710 nan 8.280 nan 0.000 0.481 176 S N 0.439 116.272 115.700 0.221 0.000 2.638 176 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 176 S C -1.648 173.069 174.600 0.195 0.000 1.157 176 S CA -0.840 57.469 58.200 0.182 0.000 0.826 176 S CB 1.544 64.826 63.200 0.136 0.000 1.139 176 S HN 0.534 nan 8.310 nan 0.000 0.474 177 I N 1.972 122.681 120.570 0.233 0.000 2.465 177 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 177 I C 0.197 176.501 176.117 0.311 0.000 1.014 177 I CA -0.623 60.836 61.300 0.265 0.000 1.093 177 I CB 2.492 40.705 38.000 0.355 0.000 1.267 177 I HN 0.944 nan 8.210 nan 0.000 0.431 178 T N -0.818 113.842 114.554 0.177 0.000 2.944 178 T HA 0.203 4.553 4.350 -0.000 0.000 0.284 178 T C 0.873 175.529 174.700 -0.074 0.000 1.010 178 T CA -0.699 61.485 62.100 0.141 0.000 1.025 178 T CB 1.524 70.449 68.868 0.096 0.000 1.079 178 T HN 0.671 nan 8.240 nan 0.000 0.516 179 D N 0.153 120.496 120.400 -0.095 0.000 2.190 179 D HA -0.258 4.382 4.640 -0.000 0.000 0.200 179 D C 1.459 177.594 176.300 -0.274 0.000 0.992 179 D CA 1.653 55.451 54.000 -0.337 0.000 0.854 179 D CB -0.682 40.020 40.800 -0.164 0.000 0.936 179 D HN 0.706 nan 8.370 nan 0.000 0.462 180 H N 0.728 119.778 119.070 -0.034 0.000 2.423 180 H HA 0.055 4.611 4.556 -0.000 0.000 0.297 180 H C 1.669 176.976 175.328 -0.036 0.000 1.075 180 H CA 1.303 57.339 56.048 -0.021 0.000 1.342 180 H CB -0.037 29.725 29.762 0.001 0.000 1.395 180 H HN 0.473 nan 8.280 nan 0.000 0.530 181 E N 0.200 120.437 120.200 0.061 0.000 2.371 181 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 181 E C 1.926 178.523 176.600 -0.005 0.000 1.012 181 E CA -0.237 56.183 56.400 0.033 0.000 0.860 181 E CB -0.071 29.664 29.700 0.059 0.000 0.811 181 E HN 0.502 nan 8.360 nan 0.000 0.502 182 W N 2.708 123.803 121.300 -0.343 0.000 2.318 182 W HA -0.134 4.526 4.660 -0.000 0.000 0.313 182 W C -1.256 175.153 176.519 -0.183 0.000 1.221 182 W CA 1.119 58.209 57.345 -0.425 0.000 1.266 182 W CB -0.968 27.907 29.460 -0.975 0.000 1.150 182 W HN 0.057 nan 8.180 nan 0.000 0.496 183 P HA -0.236 nan 4.420 nan 0.000 0.216 183 P C 1.284 178.366 177.300 -0.363 0.000 1.153 183 P CA 2.480 65.314 63.100 -0.443 0.000 0.858 183 P CB -0.223 31.363 31.700 -0.191 0.000 0.789 184 Q N -0.971 118.697 119.800 -0.220 0.000 2.083 184 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 184 Q C 2.209 178.111 176.000 -0.164 0.000 0.969 184 Q CA 1.014 56.724 55.803 -0.155 0.000 0.838 184 Q CB -1.521 27.168 28.738 -0.082 0.000 0.900 184 Q HN 0.049 nan 8.270 nan 0.000 0.436 185 V N 1.373 121.202 119.914 -0.142 0.000 2.287 185 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 185 V C 2.274 178.250 176.094 -0.196 0.000 1.053 185 V CA 2.143 64.401 62.300 -0.071 0.000 1.027 185 V CB -0.605 31.302 31.823 0.140 0.000 0.646 185 V HN 0.389 nan 8.190 nan 0.000 0.447 186 K N 0.124 120.164 120.400 -0.599 0.000 2.032 186 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 186 K C 2.204 178.643 176.600 -0.268 0.000 1.048 186 K CA 1.798 57.684 56.287 -0.668 0.000 0.927 186 K CB -0.375 31.289 32.500 -1.393 0.000 0.712 186 K HN 0.432 nan 8.250 nan 0.000 0.441 187 A N 0.939 123.596 122.820 -0.272 0.000 1.877 187 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 187 A C 2.328 179.807 177.584 -0.174 0.000 1.186 187 A CA 2.057 53.986 52.037 -0.180 0.000 0.620 187 A CB -0.823 18.085 19.000 -0.153 0.000 0.822 187 A HN 0.517 nan 8.150 nan 0.000 0.443 188 A N -0.486 122.233 122.820 -0.168 0.000 1.897 188 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 188 A C 2.181 179.608 177.584 -0.263 0.000 1.181 188 A CA 1.299 53.235 52.037 -0.169 0.000 0.620 188 A CB -0.594 18.336 19.000 -0.116 0.000 0.821 188 A HN 0.455 nan 8.150 nan 0.000 0.443 189 L N -0.621 120.442 121.223 -0.268 0.000 1.990 189 L HA -0.279 4.060 4.340 -0.000 0.000 0.213 189 L C 2.685 178.926 176.870 -1.048 0.000 1.072 189 L CA 2.051 56.584 54.840 -0.511 0.000 0.755 189 L CB -0.639 41.365 42.059 -0.091 0.000 0.889 189 L HN 0.502 nan 8.230 nan 0.000 0.432 190 E N -0.292 119.557 120.200 -0.586 0.000 2.070 190 E HA -0.285 4.064 4.350 -0.000 0.000 0.197 190 E C 2.233 178.634 176.600 -0.332 0.000 1.004 190 E CA 1.351 57.503 56.400 -0.413 0.000 0.805 190 E CB -0.209 29.404 29.700 -0.144 0.000 0.744 190 E HN 0.530 nan 8.360 nan 0.000 0.451 191 A N 1.192 123.847 122.820 -0.274 0.000 1.917 191 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 191 A C 2.282 179.733 177.584 -0.222 0.000 1.182 191 A CA 2.230 54.151 52.037 -0.192 0.000 0.633 191 A CB -0.823 18.086 19.000 -0.152 0.000 0.819 191 A HN 0.372 nan 8.150 nan 0.000 0.448 192 S N -1.227 114.249 115.700 -0.374 0.000 2.507 192 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 192 S C 1.519 176.016 174.600 -0.172 0.000 0.988 192 S CA 1.042 59.065 58.200 -0.295 0.000 0.944 192 S CB -0.800 62.194 63.200 -0.344 0.000 0.762 192 S HN 0.543 nan 8.310 nan 0.000 0.526 193 F N 1.317 121.213 119.950 -0.089 0.000 2.664 193 F HA 0.219 4.746 4.527 -0.000 0.000 0.296 193 F C 1.584 177.347 175.800 -0.062 0.000 1.125 193 F CA -0.173 57.775 58.000 -0.088 0.000 1.444 193 F CB 0.110 39.022 39.000 -0.146 0.000 1.114 193 F HN 0.178 nan 8.300 nan 0.000 0.576 194 T N 0.000 114.608 114.554 0.090 0.000 3.816 194 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 194 T CA 0.000 62.129 62.100 0.049 0.000 1.349 194 T CB 0.000 68.882 68.868 0.024 0.000 0.612 194 T HN 0.000 nan 8.240 nan 0.000 0.658