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 2nx4_1_C DATA FIRST_RESID 7 DATA SEQUENCE HDERRRSITA AAWRLIAARG IEAANMRDIA TEAGYTNGAL SHYFAGKDEI DATA SEQUENCE LRTSYEHISE ATDRRIAEAL GDATGLDALR ILCREVMPIN EEQLLEARIA DATA SEQUENCE ASLWPRAMYD EQMAATNRRT MDNWREQMAI FLEQAREEGS VGDIDVTIVV DATA SEQUENCE EQLLNMMMGM QILGVLTPGE TSSERQLEML EQFVAAL 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.307 175.328 -0.036 0.000 0.993 7 H CA 0.000 56.070 56.048 0.036 0.000 1.023 7 H CB 0.000 29.791 29.762 0.049 0.000 1.292 8 D N 0.243 120.677 120.400 0.056 0.000 3.163 8 D HA -0.022 4.618 4.640 -0.000 0.000 0.228 8 D C 1.847 178.152 176.300 0.008 0.000 1.521 8 D CA 0.267 54.289 54.000 0.037 0.000 1.334 8 D CB 0.430 41.259 40.800 0.048 0.000 1.126 8 D HN -0.064 nan 8.370 nan 0.000 0.304 9 E N 0.372 120.572 120.200 0.000 0.000 2.110 9 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 9 E C 2.018 178.588 176.600 -0.049 0.000 0.988 9 E CA 0.783 57.179 56.400 -0.007 0.000 0.804 9 E CB 0.137 29.837 29.700 -0.000 0.000 0.745 9 E HN 0.143 nan 8.360 nan 0.000 0.458 10 R N 0.222 120.640 120.500 -0.138 0.000 2.062 10 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 10 R C 2.442 178.568 176.300 -0.290 0.000 1.136 10 R CA 0.900 56.804 56.100 -0.326 0.000 0.948 10 R CB -0.740 29.105 30.300 -0.759 0.000 0.845 10 R HN 0.179 nan 8.270 nan 0.000 0.430 11 R N 0.328 120.699 120.500 -0.216 0.000 2.105 11 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 11 R C 2.441 178.819 176.300 0.130 0.000 1.135 11 R CA 1.309 57.394 56.100 -0.024 0.000 0.967 11 R CB -0.215 30.044 30.300 -0.069 0.000 0.861 11 R HN 0.208 nan 8.270 nan 0.000 0.442 12 R N 0.173 120.713 120.500 0.066 0.000 2.073 12 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 12 R C 2.618 178.964 176.300 0.077 0.000 1.134 12 R CA 1.908 58.065 56.100 0.094 0.000 0.952 12 R CB -0.242 30.108 30.300 0.084 0.000 0.850 12 R HN 0.278 nan 8.270 nan 0.000 0.433 13 S N 0.586 116.314 115.700 0.048 0.000 2.383 13 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 13 S C 2.038 176.671 174.600 0.054 0.000 1.026 13 S CA 0.878 59.111 58.200 0.056 0.000 0.981 13 S CB -0.388 62.848 63.200 0.059 0.000 0.818 13 S HN 0.201 nan 8.310 nan 0.000 0.472 14 I N 1.954 122.543 120.570 0.031 0.000 2.179 14 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 14 I C 2.798 178.910 176.117 -0.010 0.000 1.088 14 I CA 1.576 62.879 61.300 0.005 0.000 1.357 14 I CB -0.900 37.088 38.000 -0.021 0.000 1.051 14 I HN 0.327 nan 8.210 nan 0.000 0.409 15 T N 0.753 115.320 114.554 0.022 0.000 2.708 15 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 15 T C 2.052 176.691 174.700 -0.102 0.000 1.037 15 T CA 1.470 63.545 62.100 -0.042 0.000 1.146 15 T CB -0.373 68.513 68.868 0.029 0.000 0.865 15 T HN 0.479 nan 8.240 nan 0.000 0.435 16 A N 1.195 123.937 122.820 -0.130 0.000 1.978 16 A HA 0.139 4.459 4.320 -0.000 0.000 0.220 16 A C 2.454 180.069 177.584 0.052 0.000 1.170 16 A CA 1.774 53.743 52.037 -0.113 0.000 0.636 16 A CB -0.765 18.262 19.000 0.046 0.000 0.810 16 A HN 0.526 nan 8.150 nan 0.000 0.448 17 A N -1.465 121.360 122.820 0.009 0.000 2.178 17 A HA 0.537 4.857 4.320 -0.000 0.000 0.211 17 A C 2.065 179.602 177.584 -0.079 0.000 1.157 17 A CA 1.257 53.282 52.037 -0.020 0.000 0.780 17 A CB -0.312 18.702 19.000 0.023 0.000 0.828 17 A HN 0.882 nan 8.150 nan 0.000 0.476 18 A N -0.613 122.162 122.820 -0.075 0.000 2.055 18 A HA 0.165 4.485 4.320 -0.000 0.000 0.205 18 A C 1.933 179.457 177.584 -0.100 0.000 1.235 18 A CA 0.635 52.609 52.037 -0.104 0.000 0.822 18 A CB -0.749 18.171 19.000 -0.134 0.000 0.903 18 A HN 0.910 nan 8.150 nan 0.000 0.473 19 W N 1.032 122.233 121.300 -0.165 0.000 2.363 19 W HA -0.136 4.524 4.660 -0.000 0.000 0.296 19 W C 1.700 178.174 176.519 -0.076 0.000 1.212 19 W CA 1.229 58.499 57.345 -0.124 0.000 1.260 19 W CB -0.671 28.706 29.460 -0.140 0.000 1.131 19 W HN 0.325 nan 8.180 nan 0.000 0.530 20 R N 1.193 121.016 120.500 -1.127 0.000 2.092 20 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 20 R C 2.707 178.720 176.300 -0.479 0.000 1.119 20 R CA 1.648 57.080 56.100 -1.112 0.000 0.970 20 R CB -0.568 29.088 30.300 -1.074 0.000 0.864 20 R HN 0.360 nan 8.270 nan 0.000 0.440 21 L N 0.648 121.676 121.223 -0.324 0.000 2.046 21 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 21 L C 2.033 178.823 176.870 -0.134 0.000 1.077 21 L CA 1.479 56.207 54.840 -0.188 0.000 0.747 21 L CB -0.163 41.812 42.059 -0.139 0.000 0.896 21 L HN 0.235 nan 8.230 nan 0.000 0.432 22 I N 0.019 120.523 120.570 -0.110 0.000 2.179 22 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 22 I C 2.799 178.894 176.117 -0.035 0.000 1.088 22 I CA 1.116 62.386 61.300 -0.051 0.000 1.357 22 I CB -0.653 37.340 38.000 -0.012 0.000 1.051 22 I HN 0.357 nan 8.210 nan 0.000 0.409 23 A N 0.836 123.633 122.820 -0.038 0.000 1.908 23 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 23 A C 2.531 180.083 177.584 -0.053 0.000 1.181 23 A CA 2.048 54.076 52.037 -0.015 0.000 0.627 23 A CB -0.840 18.165 19.000 0.008 0.000 0.818 23 A HN 0.448 nan 8.150 nan 0.000 0.445 24 A N 0.219 122.976 122.820 -0.104 0.000 1.898 24 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 24 A C 2.208 179.758 177.584 -0.057 0.000 1.181 24 A CA 1.694 53.678 52.037 -0.088 0.000 0.620 24 A CB -0.331 18.598 19.000 -0.118 0.000 0.819 24 A HN 0.716 nan 8.150 nan 0.000 0.442 25 R N -1.798 118.668 120.500 -0.055 0.000 2.373 25 R HA 0.431 4.771 4.340 -0.000 0.000 0.221 25 R C 0.741 177.025 176.300 -0.026 0.000 0.893 25 R CA 0.596 56.673 56.100 -0.039 0.000 1.049 25 R CB -0.246 30.029 30.300 -0.042 0.000 1.119 25 R HN 0.994 nan 8.270 nan 0.000 0.535 26 G N 1.344 110.129 108.800 -0.024 0.000 2.692 26 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 26 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 26 G C -0.016 174.876 174.900 -0.014 0.000 1.243 26 G CA -0.213 44.880 45.100 -0.012 0.000 0.782 26 G HN 0.120 nan 8.290 nan 0.000 0.625 27 I N 0.774 121.340 120.570 -0.007 0.000 2.394 27 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 27 I C 2.387 178.498 176.117 -0.010 0.000 1.136 27 I CA 2.305 63.599 61.300 -0.010 0.000 1.425 27 I CB -0.111 37.888 38.000 -0.002 0.000 1.079 27 I HN 0.628 nan 8.210 nan 0.000 0.425 28 E N 0.803 120.999 120.200 -0.006 0.000 2.028 28 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 28 E C 2.313 178.906 176.600 -0.010 0.000 0.988 28 E CA 1.417 57.813 56.400 -0.006 0.000 0.799 28 E CB -0.906 28.793 29.700 -0.002 0.000 0.755 28 E HN 0.543 nan 8.360 nan 0.000 0.447 29 A N 1.996 124.809 122.820 -0.012 0.000 1.933 29 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 29 A C 1.591 179.162 177.584 -0.021 0.000 1.175 29 A CA 1.032 53.060 52.037 -0.016 0.000 0.628 29 A CB -0.555 18.435 19.000 -0.017 0.000 0.814 29 A HN 0.229 nan 8.150 nan 0.000 0.444 30 A N 0.598 123.403 122.820 -0.025 0.000 2.498 30 A HA 0.437 4.757 4.320 -0.000 0.000 0.239 30 A C 0.150 177.717 177.584 -0.028 0.000 1.068 30 A CA 0.423 52.441 52.037 -0.032 0.000 0.766 30 A CB -0.298 18.678 19.000 -0.040 0.000 1.003 30 A HN 0.869 nan 8.150 nan 0.000 0.497 31 N N 0.448 119.130 118.700 -0.029 0.000 2.610 31 N HA 0.411 5.151 4.740 -0.000 0.000 0.264 31 N C 0.317 175.812 175.510 -0.025 0.000 1.348 31 N CA -0.842 52.194 53.050 -0.023 0.000 0.819 31 N CB 0.457 38.935 38.487 -0.014 0.000 1.521 31 N HN 0.247 nan 8.380 nan 0.000 0.497 32 M N 0.367 119.957 119.600 -0.017 0.000 2.108 32 M HA -0.111 4.368 4.480 -0.000 0.000 0.261 32 M C 2.009 178.310 176.300 0.001 0.000 1.066 32 M CA 1.840 57.133 55.300 -0.011 0.000 1.107 32 M CB -1.282 31.320 32.600 0.004 0.000 1.356 32 M HN 0.883 nan 8.290 nan 0.000 0.406 33 R N 0.056 120.560 120.500 0.005 0.000 2.091 33 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 33 R C 1.435 177.743 176.300 0.012 0.000 1.136 33 R CA 2.011 58.120 56.100 0.015 0.000 0.959 33 R CB -0.599 29.708 30.300 0.011 0.000 0.856 33 R HN 0.229 nan 8.270 nan 0.000 0.437 34 D N 0.720 121.119 120.400 -0.002 0.000 2.149 34 D HA -0.030 4.610 4.640 -0.000 0.000 0.201 34 D C 2.066 178.358 176.300 -0.013 0.000 0.972 34 D CA 1.130 55.125 54.000 -0.009 0.000 0.835 34 D CB -0.087 40.702 40.800 -0.020 0.000 0.966 34 D HN 0.312 nan 8.370 nan 0.000 0.476 35 I N 1.264 121.820 120.570 -0.025 0.000 2.226 35 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 35 I C 2.473 178.590 176.117 -0.001 0.000 1.100 35 I CA 0.983 62.259 61.300 -0.040 0.000 1.374 35 I CB -0.205 37.746 38.000 -0.082 0.000 1.057 35 I HN -0.080 nan 8.210 nan 0.000 0.413 36 A N 0.548 123.386 122.820 0.030 0.000 1.873 36 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 36 A C 2.394 180.052 177.584 0.124 0.000 1.193 36 A CA 2.742 54.839 52.037 0.101 0.000 0.629 36 A CB -1.292 17.774 19.000 0.110 0.000 0.826 36 A HN 0.400 nan 8.150 nan 0.000 0.447 37 T N 0.078 114.674 114.554 0.070 0.000 2.665 37 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 37 T C 1.764 176.491 174.700 0.045 0.000 1.035 37 T CA 1.577 63.708 62.100 0.052 0.000 1.151 37 T CB -0.294 68.589 68.868 0.025 0.000 0.862 37 T HN 0.494 nan 8.240 nan 0.000 0.438 38 E N 1.069 121.285 120.200 0.027 0.000 2.204 38 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 38 E C 2.212 178.835 176.600 0.039 0.000 0.989 38 E CA 0.879 57.284 56.400 0.009 0.000 0.824 38 E CB -0.261 29.422 29.700 -0.029 0.000 0.756 38 E HN 0.540 nan 8.360 nan 0.000 0.477 39 A N -0.251 122.628 122.820 0.098 0.000 2.275 39 A HA 0.345 4.665 4.320 -0.000 0.000 0.212 39 A C 1.607 179.349 177.584 0.263 0.000 1.201 39 A CA 0.905 53.055 52.037 0.189 0.000 0.843 39 A CB 0.055 19.178 19.000 0.206 0.000 0.873 39 A HN 0.244 nan 8.150 nan 0.000 0.492 40 G N -2.190 106.703 108.800 0.156 0.000 2.132 40 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.234 40 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.234 40 G C -0.111 174.754 174.900 -0.058 0.000 0.989 40 G CA 0.375 45.490 45.100 0.025 0.000 0.676 40 G HN 0.460 nan 8.290 nan 0.000 0.522 41 Y N 0.975 121.299 120.300 0.041 0.000 2.457 41 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 41 Y C 1.430 177.368 175.900 0.062 0.000 1.119 41 Y CA -0.038 58.103 58.100 0.068 0.000 1.143 41 Y CB 1.416 39.941 38.460 0.108 0.000 1.230 41 Y HN 0.269 nan 8.280 nan 0.000 0.469 42 T N -1.866 112.818 114.554 0.215 0.000 2.788 42 T HA 0.070 4.420 4.350 -0.000 0.000 0.287 42 T C 0.964 175.766 174.700 0.168 0.000 1.007 42 T CA -0.686 61.505 62.100 0.152 0.000 1.005 42 T CB 0.623 69.560 68.868 0.114 0.000 1.012 42 T HN 0.609 nan 8.240 nan 0.000 0.530 43 N N 1.262 120.025 118.700 0.105 0.000 2.069 43 N HA -0.088 4.652 4.740 -0.000 0.000 0.191 43 N C 2.222 177.772 175.510 0.066 0.000 1.031 43 N CA 1.659 54.755 53.050 0.077 0.000 0.852 43 N CB -1.110 37.403 38.487 0.044 0.000 1.018 43 N HN 0.878 nan 8.380 nan 0.000 0.423 44 G N 0.864 109.705 108.800 0.067 0.000 2.421 44 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 44 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 44 G C 1.712 176.672 174.900 0.099 0.000 1.171 44 G CA 1.324 46.448 45.100 0.040 0.000 0.775 44 G HN 0.451 nan 8.290 nan 0.000 0.543 45 A N 0.409 123.379 122.820 0.250 0.000 1.883 45 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 45 A C 2.389 180.187 177.584 0.358 0.000 1.186 45 A CA 1.788 54.075 52.037 0.416 0.000 0.624 45 A CB -0.520 18.768 19.000 0.480 0.000 0.822 45 A HN 0.450 nan 8.150 nan 0.000 0.444 46 L N 0.857 122.238 121.223 0.264 0.000 2.083 46 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 46 L C 2.729 179.676 176.870 0.128 0.000 1.083 46 L CA 2.550 57.505 54.840 0.192 0.000 0.752 46 L CB -0.521 41.612 42.059 0.124 0.000 0.899 46 L HN 0.523 nan 8.230 nan 0.000 0.433 47 S N -2.166 113.528 115.700 -0.010 0.000 2.469 47 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 47 S C 1.851 176.316 174.600 -0.225 0.000 0.998 47 S CA 0.948 59.081 58.200 -0.112 0.000 0.957 47 S CB -0.936 62.149 63.200 -0.192 0.000 0.764 47 S HN 0.604 nan 8.310 nan 0.000 0.514 48 H N -0.480 118.474 119.070 -0.194 0.000 2.547 48 H HA 0.106 4.662 4.556 -0.000 0.000 0.272 48 H C 0.695 175.710 175.328 -0.523 0.000 0.989 48 H CA 1.202 57.009 56.048 -0.401 0.000 1.214 48 H CB -0.024 29.367 29.762 -0.618 0.000 1.389 48 H HN 0.622 nan 8.280 nan 0.000 0.577 49 Y N -1.644 118.657 120.300 0.002 0.000 2.589 49 Y HA 0.211 4.761 4.550 -0.000 0.000 0.271 49 Y C 0.009 175.618 175.900 -0.485 0.000 1.107 49 Y CA -0.229 57.722 58.100 -0.249 0.000 1.273 49 Y CB 0.746 38.950 38.460 -0.426 0.000 1.266 49 Y HN -0.135 nan 8.280 nan 0.000 0.504 50 F N -1.011 119.023 119.950 0.140 0.000 2.547 50 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 50 F C 0.700 176.516 175.800 0.027 0.000 1.121 50 F CA -1.182 56.864 58.000 0.076 0.000 0.911 50 F CB 1.769 40.799 39.000 0.050 0.000 1.179 50 F HN -0.136 nan 8.300 nan 0.000 0.443 51 A N 2.065 125.006 122.820 0.200 0.000 1.970 51 A HA 0.581 4.901 4.320 -0.000 0.000 0.216 51 A C 0.998 178.637 177.584 0.091 0.000 1.170 51 A CA 1.181 53.278 52.037 0.100 0.000 0.645 51 A CB -0.403 18.637 19.000 0.067 0.000 0.816 51 A HN 0.973 nan 8.150 nan 0.000 0.447 52 G N -2.302 106.569 108.800 0.118 0.000 2.488 52 G HA2 0.379 4.339 3.960 -0.000 0.000 0.301 52 G HA3 0.379 4.339 3.960 -0.000 0.000 0.301 52 G C 0.100 175.020 174.900 0.034 0.000 1.339 52 G CA -0.022 45.115 45.100 0.061 0.000 0.803 52 G HN -0.052 nan 8.290 nan 0.000 0.482 53 K N -0.641 119.759 120.400 0.001 0.000 2.044 53 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 53 K C 1.788 178.376 176.600 -0.020 0.000 1.049 53 K CA 1.944 58.214 56.287 -0.027 0.000 0.927 53 K CB -0.104 32.386 32.500 -0.017 0.000 0.713 53 K HN 0.408 nan 8.250 nan 0.000 0.443 54 D N 0.466 120.873 120.400 0.011 0.000 2.123 54 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 54 D C 1.824 178.145 176.300 0.036 0.000 0.992 54 D CA 1.107 55.121 54.000 0.023 0.000 0.833 54 D CB -0.047 40.773 40.800 0.034 0.000 0.954 54 D HN 0.308 nan 8.370 nan 0.000 0.455 55 E N 0.011 120.254 120.200 0.072 0.000 2.072 55 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 55 E C 2.275 178.931 176.600 0.093 0.000 0.985 55 E CA 0.607 57.100 56.400 0.155 0.000 0.801 55 E CB 0.006 29.887 29.700 0.300 0.000 0.750 55 E HN 0.267 nan 8.360 nan 0.000 0.452 56 I N 0.798 121.288 120.570 -0.133 0.000 2.439 56 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 56 I C 2.499 178.534 176.117 -0.136 0.000 1.139 56 I CA 0.252 61.317 61.300 -0.392 0.000 1.438 56 I CB -0.219 37.411 38.000 -0.618 0.000 1.085 56 I HN 0.230 nan 8.210 nan 0.000 0.427 57 L N 1.286 122.476 121.223 -0.055 0.000 2.046 57 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 57 L C 2.651 179.553 176.870 0.053 0.000 1.077 57 L CA 1.768 56.611 54.840 0.007 0.000 0.747 57 L CB -0.715 41.348 42.059 0.007 0.000 0.896 57 L HN 0.078 nan 8.230 nan 0.000 0.432 58 R N -0.900 119.630 120.500 0.049 0.000 2.081 58 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 58 R C 2.189 178.567 176.300 0.130 0.000 1.131 58 R CA 2.101 58.243 56.100 0.069 0.000 0.960 58 R CB -0.448 29.885 30.300 0.055 0.000 0.856 58 R HN 0.677 nan 8.270 nan 0.000 0.436 59 T N -2.363 112.270 114.554 0.132 0.000 2.904 59 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 59 T C 1.999 176.779 174.700 0.133 0.000 1.059 59 T CA 1.374 63.570 62.100 0.160 0.000 1.137 59 T CB -0.105 68.908 68.868 0.242 0.000 0.879 59 T HN 0.096 nan 8.240 nan 0.000 0.467 60 S N 0.661 116.420 115.700 0.099 0.000 2.368 60 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 60 S C 1.552 176.210 174.600 0.095 0.000 1.030 60 S CA 1.208 59.473 58.200 0.109 0.000 0.999 60 S CB -0.660 62.625 63.200 0.141 0.000 0.844 60 S HN 0.694 nan 8.310 nan 0.000 0.459 61 Y N 2.213 122.507 120.300 -0.010 0.000 2.181 61 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 61 Y C 2.218 178.086 175.900 -0.054 0.000 1.146 61 Y CA 1.689 59.760 58.100 -0.049 0.000 1.164 61 Y CB -0.223 38.205 38.460 -0.055 0.000 0.982 61 Y HN 0.288 nan 8.280 nan 0.000 0.515 62 E N -0.959 119.357 120.200 0.193 0.000 2.085 62 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 62 E C 2.148 178.726 176.600 -0.036 0.000 0.994 62 E CA 1.276 57.723 56.400 0.078 0.000 0.801 62 E CB -0.493 29.272 29.700 0.109 0.000 0.743 62 E HN 0.618 nan 8.360 nan 0.000 0.453 63 H N 1.498 120.495 119.070 -0.121 0.000 2.290 63 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 63 H C 2.366 177.488 175.328 -0.342 0.000 1.087 63 H CA 2.018 57.939 56.048 -0.211 0.000 1.291 63 H CB -0.051 29.567 29.762 -0.239 0.000 1.369 63 H HN 0.277 nan 8.280 nan 0.000 0.492 64 I N -0.811 119.519 120.570 -0.400 0.000 2.315 64 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 64 I C 2.408 178.310 176.117 -0.357 0.000 1.117 64 I CA 1.395 62.395 61.300 -0.501 0.000 1.404 64 I CB -0.442 37.260 38.000 -0.497 0.000 1.071 64 I HN -0.013 nan 8.210 nan 0.000 0.419 65 S N 1.016 116.500 115.700 -0.359 0.000 2.356 65 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 65 S C 1.897 176.412 174.600 -0.142 0.000 1.032 65 S CA 1.754 59.802 58.200 -0.253 0.000 1.005 65 S CB -0.391 62.599 63.200 -0.350 0.000 0.867 65 S HN 0.578 nan 8.310 nan 0.000 0.449 66 E N 1.206 121.295 120.200 -0.185 0.000 2.077 66 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 66 E C 2.376 178.873 176.600 -0.172 0.000 0.989 66 E CA 0.991 57.300 56.400 -0.153 0.000 0.800 66 E CB -0.256 29.348 29.700 -0.160 0.000 0.746 66 E HN 0.506 nan 8.360 nan 0.000 0.452 67 A N 0.863 123.505 122.820 -0.295 0.000 1.902 67 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 67 A C 2.377 179.877 177.584 -0.139 0.000 1.181 67 A CA 1.886 53.759 52.037 -0.275 0.000 0.623 67 A CB -0.845 17.895 19.000 -0.432 0.000 0.818 67 A HN 0.175 nan 8.150 nan 0.000 0.443 68 T N 0.278 114.775 114.554 -0.095 0.000 2.708 68 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 68 T C 1.514 176.246 174.700 0.052 0.000 1.037 68 T CA 1.553 63.652 62.100 -0.001 0.000 1.146 68 T CB -0.435 68.499 68.868 0.110 0.000 0.865 68 T HN 0.456 nan 8.240 nan 0.000 0.435 69 D N 0.605 121.064 120.400 0.097 0.000 2.144 69 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 69 D C 2.238 178.566 176.300 0.047 0.000 0.984 69 D CA 0.859 54.928 54.000 0.115 0.000 0.834 69 D CB -0.265 40.592 40.800 0.095 0.000 0.955 69 D HN 0.281 nan 8.370 nan 0.000 0.465 70 R N 0.557 121.057 120.500 -0.000 0.000 2.073 70 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 70 R C 2.306 178.601 176.300 -0.007 0.000 1.134 70 R CA 0.960 57.053 56.100 -0.012 0.000 0.952 70 R CB 0.144 30.420 30.300 -0.041 0.000 0.850 70 R HN 0.072 nan 8.270 nan 0.000 0.433 71 R N 0.074 120.564 120.500 -0.017 0.000 2.091 71 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 71 R C 2.326 178.621 176.300 -0.009 0.000 1.136 71 R CA 1.741 57.830 56.100 -0.018 0.000 0.959 71 R CB -0.413 29.869 30.300 -0.031 0.000 0.856 71 R HN 0.301 nan 8.270 nan 0.000 0.437 72 I N 0.632 121.205 120.570 0.004 0.000 2.142 72 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 72 I C 2.694 178.830 176.117 0.032 0.000 1.078 72 I CA 1.347 62.658 61.300 0.018 0.000 1.343 72 I CB -0.522 37.509 38.000 0.052 0.000 1.046 72 I HN 0.166 nan 8.210 nan 0.000 0.405 73 A N 0.530 123.376 122.820 0.043 0.000 1.917 73 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 73 A C 2.191 179.788 177.584 0.022 0.000 1.182 73 A CA 2.006 54.068 52.037 0.042 0.000 0.633 73 A CB -0.638 18.384 19.000 0.037 0.000 0.819 73 A HN 0.524 nan 8.150 nan 0.000 0.448 74 E N -0.780 119.426 120.200 0.010 0.000 2.299 74 E HA 0.107 4.457 4.350 -0.000 0.000 0.193 74 E C 2.018 178.615 176.600 -0.005 0.000 0.998 74 E CA 0.597 56.998 56.400 0.002 0.000 0.851 74 E CB -0.123 29.577 29.700 -0.001 0.000 0.795 74 E HN 0.623 nan 8.360 nan 0.000 0.492 75 A N 0.786 123.600 122.820 -0.010 0.000 2.081 75 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 75 A C 2.044 179.609 177.584 -0.031 0.000 1.158 75 A CA 0.137 52.160 52.037 -0.022 0.000 0.724 75 A CB -0.189 18.793 19.000 -0.030 0.000 0.826 75 A HN 0.100 nan 8.150 nan 0.000 0.463 76 L N -0.824 120.385 121.223 -0.024 0.000 2.046 76 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 76 L C 2.180 179.026 176.870 -0.041 0.000 1.077 76 L CA 0.943 55.758 54.840 -0.043 0.000 0.747 76 L CB -0.960 41.096 42.059 -0.006 0.000 0.896 76 L HN 0.611 nan 8.230 nan 0.000 0.432 77 G N 1.132 109.921 108.800 -0.018 0.000 2.651 77 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.315 77 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.315 77 G C 0.278 175.170 174.900 -0.013 0.000 1.258 77 G CA 0.717 45.809 45.100 -0.014 0.000 1.002 77 G HN 0.575 nan 8.290 nan 0.000 0.551 78 D N 1.257 121.645 120.400 -0.019 0.000 2.358 78 D HA 0.578 5.218 4.640 -0.000 0.000 0.224 78 D C 1.057 177.337 176.300 -0.034 0.000 1.123 78 D CA 0.853 54.844 54.000 -0.015 0.000 0.833 78 D CB -0.363 40.432 40.800 -0.009 0.000 0.946 78 D HN 0.987 nan 8.370 nan 0.000 0.505 79 A N 0.597 123.378 122.820 -0.065 0.000 2.498 79 A HA 0.506 4.826 4.320 -0.000 0.000 0.239 79 A C 0.777 178.278 177.584 -0.139 0.000 1.068 79 A CA 0.219 52.188 52.037 -0.114 0.000 0.766 79 A CB 0.057 18.957 19.000 -0.166 0.000 1.003 79 A HN 0.426 nan 8.150 nan 0.000 0.497 80 T N -0.811 113.665 114.554 -0.130 0.000 2.864 80 T HA 0.774 5.124 4.350 -0.000 0.000 0.289 80 T C 0.746 175.371 174.700 -0.124 0.000 1.082 80 T CA 0.354 62.395 62.100 -0.098 0.000 1.009 80 T CB 1.050 69.917 68.868 -0.001 0.000 1.234 80 T HN 2.557 nan 8.240 nan 0.000 0.526 81 G N 0.595 109.380 108.800 -0.025 0.000 2.596 81 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.295 81 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.295 81 G C 0.837 175.710 174.900 -0.044 0.000 1.240 81 G CA 0.410 45.521 45.100 0.019 0.000 0.985 81 G HN 1.057 nan 8.290 nan 0.000 0.555 82 L N 0.618 121.828 121.223 -0.022 0.000 2.131 82 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 82 L C 2.668 179.489 176.870 -0.082 0.000 1.092 82 L CA 1.748 56.574 54.840 -0.024 0.000 0.759 82 L CB -0.589 41.469 42.059 -0.002 0.000 0.903 82 L HN 0.491 nan 8.230 nan 0.000 0.435 83 D N 0.488 120.822 120.400 -0.109 0.000 2.104 83 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 83 D C 2.238 178.397 176.300 -0.234 0.000 0.994 83 D CA 1.664 55.583 54.000 -0.135 0.000 0.830 83 D CB -0.014 40.717 40.800 -0.115 0.000 0.959 83 D HN 0.322 nan 8.370 nan 0.000 0.452 84 A N 0.636 123.212 122.820 -0.407 0.000 1.898 84 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 84 A C 2.173 179.322 177.584 -0.725 0.000 1.181 84 A CA 0.858 52.425 52.037 -0.783 0.000 0.620 84 A CB -0.690 17.406 19.000 -1.508 0.000 0.819 84 A HN 0.224 nan 8.150 nan 0.000 0.442 85 L N 0.003 120.963 121.223 -0.439 0.000 2.012 85 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 85 L C 2.464 179.301 176.870 -0.055 0.000 1.073 85 L CA 1.992 56.804 54.840 -0.047 0.000 0.748 85 L CB -0.520 41.593 42.059 0.090 0.000 0.891 85 L HN 0.342 nan 8.230 nan 0.000 0.431 86 R N -0.632 119.817 120.500 -0.084 0.000 2.081 86 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 86 R C 2.297 178.546 176.300 -0.084 0.000 1.131 86 R CA 1.847 57.908 56.100 -0.065 0.000 0.960 86 R CB -0.524 29.743 30.300 -0.055 0.000 0.856 86 R HN 0.416 nan 8.270 nan 0.000 0.436 87 I N 0.926 121.425 120.570 -0.118 0.000 2.127 87 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 87 I C 2.539 178.601 176.117 -0.091 0.000 1.075 87 I CA 1.245 62.481 61.300 -0.107 0.000 1.334 87 I CB -0.291 37.631 38.000 -0.130 0.000 1.040 87 I HN 0.189 nan 8.210 nan 0.000 0.405 88 L N 0.185 121.362 121.223 -0.076 0.000 1.989 88 L HA -0.292 4.047 4.340 -0.000 0.000 0.211 88 L C 2.705 179.480 176.870 -0.158 0.000 1.071 88 L CA 1.853 56.655 54.840 -0.063 0.000 0.749 88 L CB -0.299 41.809 42.059 0.080 0.000 0.890 88 L HN 0.358 nan 8.230 nan 0.000 0.431 89 C N -0.054 119.170 119.300 -0.126 0.000 2.413 89 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 89 C C 2.736 177.640 174.990 -0.143 0.000 1.248 89 C CA 0.966 59.893 59.018 -0.152 0.000 1.742 89 C CB -1.287 26.392 27.740 -0.101 0.000 2.017 89 C HN 0.493 nan 8.230 nan 0.000 0.481 90 R N 0.522 120.958 120.500 -0.107 0.000 2.237 90 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 90 R C 1.887 178.129 176.300 -0.096 0.000 1.080 90 R CA 0.756 56.804 56.100 -0.086 0.000 0.995 90 R CB -0.115 30.147 30.300 -0.064 0.000 0.875 90 R HN 0.594 nan 8.270 nan 0.000 0.462 91 E N -0.152 119.972 120.200 -0.127 0.000 2.250 91 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 91 E C 1.916 178.406 176.600 -0.183 0.000 0.986 91 E CA 0.651 56.973 56.400 -0.129 0.000 0.849 91 E CB 0.258 29.887 29.700 -0.118 0.000 0.797 91 E HN 0.121 nan 8.360 nan 0.000 0.482 92 V N 1.097 120.843 119.914 -0.279 0.000 2.500 92 V HA -0.005 4.114 4.120 -0.000 0.000 0.243 92 V C 1.445 177.419 176.094 -0.200 0.000 1.039 92 V CA 0.687 62.756 62.300 -0.385 0.000 1.053 92 V CB -0.186 31.222 31.823 -0.692 0.000 0.695 92 V HN 0.182 nan 8.190 nan 0.000 0.463 93 M N 2.575 122.086 119.600 -0.148 0.000 2.248 93 M HA 0.165 4.645 4.480 -0.000 0.000 0.337 93 M C -2.079 174.194 176.300 -0.045 0.000 1.121 93 M CA -1.077 54.176 55.300 -0.078 0.000 1.155 93 M CB 0.211 32.769 32.600 -0.070 0.000 1.514 93 M HN 0.011 nan 8.290 nan 0.000 0.452 94 P HA 0.108 nan 4.420 nan 0.000 0.225 94 P C -0.170 177.131 177.300 0.001 0.000 1.813 94 P CA -0.003 63.098 63.100 0.001 0.000 1.013 94 P CB -0.799 30.913 31.700 0.020 0.000 1.961 95 I N -0.811 119.753 120.570 -0.009 0.000 3.883 95 I HA 0.241 4.410 4.170 -0.000 0.000 0.326 95 I C 0.181 176.297 176.117 -0.001 0.000 1.283 95 I CA -0.629 60.666 61.300 -0.007 0.000 1.161 95 I CB -1.095 36.895 38.000 -0.017 0.000 1.012 95 I HN 0.014 nan 8.210 nan 0.000 0.421 96 N N -0.770 117.933 118.700 0.006 0.000 2.972 96 N HA 0.284 5.024 4.740 -0.000 0.000 0.262 96 N C 0.243 175.768 175.510 0.024 0.000 1.478 96 N CA -0.677 52.381 53.050 0.013 0.000 0.841 96 N CB 0.620 39.114 38.487 0.011 0.000 1.512 96 N HN -0.123 nan 8.380 nan 0.000 0.548 97 E N -0.002 120.214 120.200 0.027 0.000 2.077 97 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 97 E C 1.158 177.793 176.600 0.058 0.000 0.989 97 E CA 1.558 57.978 56.400 0.033 0.000 0.800 97 E CB -0.085 29.629 29.700 0.023 0.000 0.746 97 E HN 0.794 nan 8.360 nan 0.000 0.452 98 E N 0.592 120.837 120.200 0.076 0.000 2.077 98 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 98 E C 1.890 178.579 176.600 0.147 0.000 0.989 98 E CA 1.076 57.560 56.400 0.140 0.000 0.800 98 E CB 0.052 29.835 29.700 0.139 0.000 0.746 98 E HN 0.312 nan 8.360 nan 0.000 0.452 99 Q N -0.011 119.836 119.800 0.077 0.000 2.230 99 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 99 Q C 2.304 178.337 176.000 0.054 0.000 0.963 99 Q CA 0.641 56.473 55.803 0.048 0.000 0.866 99 Q CB 0.102 28.845 28.738 0.007 0.000 0.931 99 Q HN 0.349 nan 8.270 nan 0.000 0.452 100 L N 0.184 121.441 121.223 0.057 0.000 2.093 100 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 100 L C 2.129 179.045 176.870 0.077 0.000 1.085 100 L CA 0.909 55.780 54.840 0.053 0.000 0.755 100 L CB -0.256 41.826 42.059 0.038 0.000 0.904 100 L HN 0.267 nan 8.230 nan 0.000 0.435 101 L N -0.638 120.657 121.223 0.121 0.000 2.046 101 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 101 L C 2.511 179.551 176.870 0.283 0.000 1.077 101 L CA 1.322 56.271 54.840 0.182 0.000 0.747 101 L CB -0.518 41.663 42.059 0.203 0.000 0.896 101 L HN 0.296 nan 8.230 nan 0.000 0.432 102 E N 0.232 120.583 120.200 0.251 0.000 2.085 102 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 102 E C 2.307 178.920 176.600 0.021 0.000 0.994 102 E CA 1.165 57.624 56.400 0.099 0.000 0.801 102 E CB -0.200 29.483 29.700 -0.028 0.000 0.743 102 E HN 0.510 nan 8.360 nan 0.000 0.453 103 A N 1.559 124.393 122.820 0.023 0.000 1.940 103 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 103 A C 2.059 179.613 177.584 -0.051 0.000 1.176 103 A CA 1.392 53.418 52.037 -0.018 0.000 0.631 103 A CB -0.419 18.594 19.000 0.022 0.000 0.814 103 A HN 0.095 nan 8.150 nan 0.000 0.446 104 R N -0.688 119.816 120.500 0.007 0.000 2.096 104 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 104 R C 1.874 178.164 176.300 -0.017 0.000 1.127 104 R CA 1.360 57.462 56.100 0.003 0.000 0.968 104 R CB -0.364 29.955 30.300 0.033 0.000 0.861 104 R HN 0.437 nan 8.270 nan 0.000 0.440 105 I N 0.672 121.254 120.570 0.019 0.000 2.202 105 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 105 I C 2.535 178.599 176.117 -0.087 0.000 1.091 105 I CA 1.236 62.551 61.300 0.026 0.000 1.368 105 I CB -1.430 36.631 38.000 0.101 0.000 1.058 105 I HN 0.129 nan 8.210 nan 0.000 0.410 106 A N 1.082 123.769 122.820 -0.223 0.000 1.883 106 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 106 A C 2.570 179.540 177.584 -1.024 0.000 1.186 106 A CA 2.362 54.042 52.037 -0.595 0.000 0.624 106 A CB -0.966 17.594 19.000 -0.734 0.000 0.822 106 A HN 0.417 nan 8.150 nan 0.000 0.444 107 A N -0.989 121.441 122.820 -0.649 0.000 1.940 107 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 107 A C 2.478 180.007 177.584 -0.091 0.000 1.176 107 A CA 2.329 54.191 52.037 -0.290 0.000 0.631 107 A CB -0.852 18.114 19.000 -0.056 0.000 0.814 107 A HN 0.595 nan 8.150 nan 0.000 0.446 108 S N -1.008 114.627 115.700 -0.108 0.000 2.371 108 S HA -0.057 4.412 4.470 -0.000 0.000 0.224 108 S C 1.926 176.517 174.600 -0.014 0.000 1.029 108 S CA 1.154 59.339 58.200 -0.024 0.000 0.978 108 S CB -0.409 62.784 63.200 -0.012 0.000 0.833 108 S HN 0.543 nan 8.310 nan 0.000 0.466 109 L N 0.523 121.693 121.223 -0.088 0.000 2.093 109 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 109 L C 2.174 179.069 176.870 0.042 0.000 1.085 109 L CA 1.429 56.224 54.840 -0.076 0.000 0.755 109 L CB -0.394 41.550 42.059 -0.192 0.000 0.904 109 L HN 0.402 nan 8.230 nan 0.000 0.435 110 W N 1.010 122.313 121.300 0.004 0.000 2.315 110 W HA -0.129 4.531 4.660 -0.000 0.000 0.323 110 W C -0.168 176.349 176.519 -0.005 0.000 1.233 110 W CA 1.305 58.642 57.345 -0.014 0.000 1.267 110 W CB -2.663 26.812 29.460 0.025 0.000 1.160 110 W HN 0.278 nan 8.180 nan 0.000 0.474 111 P HA -0.114 nan 4.420 nan 0.000 0.223 111 P C 1.423 178.876 177.300 0.254 0.000 1.151 111 P CA 1.697 64.936 63.100 0.230 0.000 0.787 111 P CB -0.214 31.617 31.700 0.219 0.000 0.788 112 R N 0.025 120.636 120.500 0.185 0.000 2.090 112 R HA 0.079 4.419 4.340 -0.000 0.000 0.228 112 R C 2.478 178.853 176.300 0.124 0.000 1.110 112 R CA 1.228 57.431 56.100 0.171 0.000 0.973 112 R CB -0.902 29.454 30.300 0.094 0.000 0.869 112 R HN 0.105 nan 8.270 nan 0.000 0.440 113 A N 1.022 123.878 122.820 0.061 0.000 2.019 113 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 113 A C 2.028 179.563 177.584 -0.082 0.000 1.164 113 A CA 1.240 53.273 52.037 -0.006 0.000 0.644 113 A CB -0.449 18.546 19.000 -0.009 0.000 0.805 113 A HN 0.217 nan 8.150 nan 0.000 0.449 114 M N -2.065 117.443 119.600 -0.153 0.000 2.539 114 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 114 M C 0.360 176.125 176.300 -0.892 0.000 1.069 114 M CA 1.217 56.215 55.300 -0.503 0.000 1.081 114 M CB -0.111 32.135 32.600 -0.589 0.000 1.412 114 M HN 0.606 nan 8.290 nan 0.000 0.482 115 Y N -2.165 118.139 120.300 0.007 0.000 2.717 115 Y HA 0.330 4.880 4.550 0.000 0.000 0.250 115 Y C -0.504 175.397 175.900 0.000 0.000 1.149 115 Y CA -1.090 57.012 58.100 0.004 0.000 1.211 115 Y CB 0.606 39.071 38.460 0.007 0.000 1.289 115 Y HN -0.002 nan 8.280 nan 0.000 0.552 116 D N -0.251 120.183 120.400 0.057 0.000 2.890 116 D HA 0.167 4.807 4.640 -0.000 0.000 0.233 116 D C 0.710 177.010 176.300 -0.001 0.000 1.306 116 D CA -0.119 53.906 54.000 0.041 0.000 0.929 116 D CB 1.359 42.190 40.800 0.051 0.000 1.512 116 D HN -0.074 nan 8.370 nan 0.000 0.568 117 E N 2.395 122.594 120.200 -0.002 0.000 2.077 117 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 117 E C 1.485 178.073 176.600 -0.021 0.000 0.989 117 E CA 1.615 58.005 56.400 -0.017 0.000 0.800 117 E CB 0.091 29.784 29.700 -0.012 0.000 0.746 117 E HN 0.674 nan 8.360 nan 0.000 0.452 118 Q N -0.673 119.120 119.800 -0.011 0.000 2.084 118 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 118 Q C 2.168 178.151 176.000 -0.029 0.000 0.978 118 Q CA 1.884 57.679 55.803 -0.012 0.000 0.844 118 Q CB -0.085 28.655 28.738 0.003 0.000 0.898 118 Q HN 0.362 nan 8.270 nan 0.000 0.426 119 M N -0.376 119.204 119.600 -0.034 0.000 2.175 119 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 119 M C 2.314 178.551 176.300 -0.105 0.000 1.063 119 M CA 1.332 56.587 55.300 -0.076 0.000 1.119 119 M CB -0.255 32.311 32.600 -0.056 0.000 1.377 119 M HN 0.289 nan 8.290 nan 0.000 0.415 120 A N 0.688 123.465 122.820 -0.071 0.000 1.908 120 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 120 A C 2.411 179.952 177.584 -0.072 0.000 1.181 120 A CA 2.029 54.022 52.037 -0.073 0.000 0.627 120 A CB -0.944 18.016 19.000 -0.067 0.000 0.818 120 A HN 0.494 nan 8.150 nan 0.000 0.445 121 A N -1.152 121.633 122.820 -0.058 0.000 1.898 121 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 121 A C 2.305 179.858 177.584 -0.052 0.000 1.181 121 A CA 2.246 54.254 52.037 -0.048 0.000 0.620 121 A CB -1.280 17.700 19.000 -0.033 0.000 0.819 121 A HN 0.426 nan 8.150 nan 0.000 0.442 122 T N 0.296 114.811 114.554 -0.066 0.000 2.684 122 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 122 T C 1.955 176.610 174.700 -0.075 0.000 1.036 122 T CA 1.830 63.893 62.100 -0.061 0.000 1.148 122 T CB -0.488 68.333 68.868 -0.079 0.000 0.863 122 T HN 0.692 nan 8.240 nan 0.000 0.436 123 N N 0.735 119.321 118.700 -0.189 0.000 2.069 123 N HA -0.092 4.648 4.740 -0.000 0.000 0.191 123 N C 1.993 177.496 175.510 -0.012 0.000 1.031 123 N CA 1.241 54.223 53.050 -0.114 0.000 0.852 123 N CB -0.069 38.362 38.487 -0.093 0.000 1.018 123 N HN 0.264 nan 8.380 nan 0.000 0.423 124 R N -0.034 120.440 120.500 -0.044 0.000 2.096 124 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 124 R C 2.285 178.551 176.300 -0.057 0.000 1.127 124 R CA 1.164 57.237 56.100 -0.045 0.000 0.968 124 R CB -0.184 30.088 30.300 -0.047 0.000 0.861 124 R HN 0.339 nan 8.270 nan 0.000 0.440 125 R N -0.456 120.009 120.500 -0.058 0.000 2.081 125 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 125 R C 2.262 178.471 176.300 -0.151 0.000 1.131 125 R CA 1.888 57.941 56.100 -0.078 0.000 0.960 125 R CB -0.393 29.874 30.300 -0.055 0.000 0.856 125 R HN 0.213 nan 8.270 nan 0.000 0.436 126 T N 1.066 115.514 114.554 -0.176 0.000 2.708 126 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 126 T C 1.868 176.215 174.700 -0.588 0.000 1.037 126 T CA 1.139 62.963 62.100 -0.460 0.000 1.146 126 T CB -0.038 68.596 68.868 -0.390 0.000 0.865 126 T HN 0.068 nan 8.240 nan 0.000 0.435 127 M N 1.561 121.014 119.600 -0.246 0.000 2.117 127 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 127 M C 1.881 178.154 176.300 -0.044 0.000 1.065 127 M CA 1.364 56.621 55.300 -0.072 0.000 1.114 127 M CB -1.166 31.441 32.600 0.010 0.000 1.361 127 M HN 0.155 nan 8.290 nan 0.000 0.408 128 D N -0.090 120.263 120.400 -0.077 0.000 2.144 128 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 128 D C 1.726 177.998 176.300 -0.048 0.000 0.978 128 D CA 0.970 54.943 54.000 -0.045 0.000 0.833 128 D CB -0.448 40.324 40.800 -0.047 0.000 0.961 128 D HN 0.357 nan 8.370 nan 0.000 0.470 129 N N 0.180 118.810 118.700 -0.117 0.000 2.069 129 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 129 N C 1.629 177.171 175.510 0.055 0.000 1.031 129 N CA 1.296 54.291 53.050 -0.091 0.000 0.852 129 N CB -0.232 38.142 38.487 -0.189 0.000 1.018 129 N HN 0.148 nan 8.380 nan 0.000 0.423 130 W N 1.241 122.532 121.300 -0.015 0.000 2.381 130 W HA 0.107 4.767 4.660 -0.000 0.000 0.301 130 W C 2.315 178.811 176.519 -0.039 0.000 1.205 130 W CA 0.306 57.639 57.345 -0.020 0.000 1.285 130 W CB -0.932 28.532 29.460 0.006 0.000 1.133 130 W HN 0.195 nan 8.180 nan 0.000 0.521 131 R N 0.404 121.015 120.500 0.185 0.000 2.083 131 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 131 R C 1.963 178.276 176.300 0.021 0.000 1.137 131 R CA 1.978 58.129 56.100 0.084 0.000 0.951 131 R CB -0.570 29.760 30.300 0.050 0.000 0.851 131 R HN 0.259 nan 8.270 nan 0.000 0.434 132 E N 0.377 120.578 120.200 0.001 0.000 2.077 132 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 132 E C 2.195 178.715 176.600 -0.133 0.000 0.989 132 E CA 1.218 57.588 56.400 -0.050 0.000 0.800 132 E CB 0.019 29.693 29.700 -0.044 0.000 0.746 132 E HN 0.398 nan 8.360 nan 0.000 0.452 133 Q N 0.031 119.738 119.800 -0.155 0.000 2.046 133 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 133 Q C 2.246 177.867 176.000 -0.631 0.000 0.975 133 Q CA 1.374 56.914 55.803 -0.437 0.000 0.836 133 Q CB -0.103 28.479 28.738 -0.261 0.000 0.896 133 Q HN 0.326 nan 8.270 nan 0.000 0.428 134 M N 0.168 119.640 119.600 -0.213 0.000 2.149 134 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 134 M C 2.344 178.619 176.300 -0.042 0.000 1.064 134 M CA 1.564 56.837 55.300 -0.045 0.000 1.102 134 M CB -0.354 32.278 32.600 0.053 0.000 1.369 134 M HN 0.225 nan 8.290 nan 0.000 0.408 135 A N 0.486 123.265 122.820 -0.068 0.000 1.930 135 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 135 A C 2.112 179.664 177.584 -0.054 0.000 1.175 135 A CA 1.331 53.348 52.037 -0.033 0.000 0.627 135 A CB -0.815 18.169 19.000 -0.028 0.000 0.815 135 A HN 0.442 nan 8.150 nan 0.000 0.443 136 I N -1.324 119.148 120.570 -0.164 0.000 2.179 136 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 136 I C 2.175 178.292 176.117 -0.000 0.000 1.088 136 I CA 1.317 62.529 61.300 -0.145 0.000 1.357 136 I CB -0.358 37.479 38.000 -0.271 0.000 1.051 136 I HN 0.297 nan 8.210 nan 0.000 0.409 137 F N 0.518 120.484 119.950 0.028 0.000 2.186 137 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 137 F C 2.280 178.095 175.800 0.025 0.000 1.090 137 F CA 1.130 59.144 58.000 0.023 0.000 1.307 137 F CB -1.202 37.810 39.000 0.020 0.000 1.019 137 F HN -0.021 nan 8.300 nan 0.000 0.489 138 L N -0.511 120.834 121.223 0.203 0.000 2.109 138 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 138 L C 2.457 179.380 176.870 0.089 0.000 1.086 138 L CA 1.146 56.065 54.840 0.131 0.000 0.760 138 L CB -0.491 41.634 42.059 0.110 0.000 0.910 138 L HN 0.029 nan 8.230 nan 0.000 0.437 139 E N 0.299 120.543 120.200 0.073 0.000 2.110 139 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 139 E C 2.162 178.799 176.600 0.062 0.000 0.988 139 E CA 1.382 57.814 56.400 0.053 0.000 0.804 139 E CB -0.011 29.709 29.700 0.034 0.000 0.745 139 E HN 0.400 nan 8.360 nan 0.000 0.458 140 Q N -0.334 119.521 119.800 0.091 0.000 2.061 140 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 140 Q C 2.221 178.261 176.000 0.066 0.000 0.984 140 Q CA 1.681 57.537 55.803 0.088 0.000 0.846 140 Q CB -0.319 28.498 28.738 0.132 0.000 0.902 140 Q HN 0.392 nan 8.270 nan 0.000 0.421 141 A N 1.214 124.078 122.820 0.074 0.000 1.908 141 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 141 A C 2.006 179.611 177.584 0.034 0.000 1.181 141 A CA 1.507 53.574 52.037 0.049 0.000 0.627 141 A CB -0.455 18.578 19.000 0.056 0.000 0.818 141 A HN 0.223 nan 8.150 nan 0.000 0.445 142 R N -0.477 120.045 120.500 0.036 0.000 2.083 142 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 142 R C 2.140 178.452 176.300 0.021 0.000 1.137 142 R CA 1.756 57.871 56.100 0.025 0.000 0.951 142 R CB -0.345 29.970 30.300 0.025 0.000 0.851 142 R HN 0.692 nan 8.270 nan 0.000 0.434 143 E N 0.255 120.471 120.200 0.026 0.000 2.153 143 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 143 E C 1.598 178.208 176.600 0.018 0.000 0.988 143 E CA 1.087 57.500 56.400 0.022 0.000 0.811 143 E CB 0.088 29.804 29.700 0.026 0.000 0.746 143 E HN 0.423 nan 8.360 nan 0.000 0.466 144 E N -0.709 119.502 120.200 0.020 0.000 2.371 144 E HA 0.029 4.378 4.350 -0.000 0.000 0.194 144 E C 0.953 177.558 176.600 0.009 0.000 1.012 144 E CA 0.333 56.741 56.400 0.014 0.000 0.860 144 E CB 0.428 30.137 29.700 0.014 0.000 0.811 144 E HN 0.335 nan 8.360 nan 0.000 0.502 145 G N 1.619 110.425 108.800 0.009 0.000 2.147 145 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 145 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 145 G C 0.946 175.847 174.900 0.002 0.000 1.005 145 G CA 0.661 45.764 45.100 0.005 0.000 0.713 145 G HN 0.397 nan 8.290 nan 0.000 0.515 146 S N -1.777 113.926 115.700 0.005 0.000 2.558 146 S HA 0.496 4.966 4.470 -0.000 0.000 0.217 146 S C 0.944 175.544 174.600 -0.001 0.000 0.975 146 S CA 0.940 59.141 58.200 0.002 0.000 0.912 146 S CB 0.309 63.511 63.200 0.003 0.000 0.776 146 S HN 1.919 nan 8.310 nan 0.000 0.526 147 V N -3.074 116.840 119.914 0.000 0.000 3.160 147 V HA 0.950 5.069 4.120 -0.000 0.000 0.310 147 V C 0.588 176.676 176.094 -0.009 0.000 1.181 147 V CA -0.613 61.683 62.300 -0.007 0.000 1.047 147 V CB 0.962 32.785 31.823 -0.001 0.000 1.068 147 V HN 0.202 nan 8.190 nan 0.000 0.441 148 G N -0.214 108.575 108.800 -0.019 0.000 2.489 148 G HA2 0.251 4.211 3.960 -0.000 0.000 0.271 148 G HA3 0.251 4.211 3.960 -0.000 0.000 0.271 148 G C -0.329 174.564 174.900 -0.011 0.000 1.427 148 G CA 0.254 45.344 45.100 -0.017 0.000 1.057 148 G HN 0.945 nan 8.290 nan 0.000 0.532 149 D N 0.363 120.757 120.400 -0.011 0.000 2.801 149 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 149 D C 1.094 177.390 176.300 -0.007 0.000 1.128 149 D CA -0.357 53.639 54.000 -0.006 0.000 1.003 149 D CB -0.987 39.809 40.800 -0.006 0.000 1.110 149 D HN 0.385 nan 8.370 nan 0.000 0.477 150 I N -1.969 118.597 120.570 -0.006 0.000 2.720 150 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 150 I C 0.363 176.484 176.117 0.007 0.000 1.090 150 I CA -0.730 60.567 61.300 -0.005 0.000 1.384 150 I CB 0.977 38.973 38.000 -0.006 0.000 1.420 150 I HN -0.160 nan 8.210 nan 0.000 0.575 151 D N 4.798 125.203 120.400 0.010 0.000 2.422 151 D HA 0.163 4.803 4.640 -0.000 0.000 0.227 151 D C 0.958 177.276 176.300 0.030 0.000 1.190 151 D CA -0.313 53.697 54.000 0.017 0.000 0.905 151 D CB 1.406 42.215 40.800 0.015 0.000 1.034 151 D HN 0.501 nan 8.370 nan 0.000 0.507 152 V N 3.634 123.567 119.914 0.030 0.000 2.282 152 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 152 V C 2.426 178.547 176.094 0.045 0.000 1.057 152 V CA 2.126 64.451 62.300 0.041 0.000 1.032 152 V CB -0.682 31.161 31.823 0.034 0.000 0.645 152 V HN 0.583 nan 8.190 nan 0.000 0.447 153 T N 0.208 114.782 114.554 0.033 0.000 2.746 153 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 153 T C 1.854 176.578 174.700 0.040 0.000 1.039 153 T CA 1.485 63.603 62.100 0.030 0.000 1.142 153 T CB -0.206 68.673 68.868 0.019 0.000 0.866 153 T HN 0.199 nan 8.240 nan 0.000 0.444 154 I N 0.927 121.523 120.570 0.043 0.000 2.286 154 I HA -0.056 4.113 4.170 -0.000 0.000 0.245 154 I C 2.554 178.726 176.117 0.091 0.000 1.104 154 I CA 0.849 62.181 61.300 0.053 0.000 1.397 154 I CB -1.344 36.682 38.000 0.042 0.000 1.072 154 I HN 0.119 nan 8.210 nan 0.000 0.417 155 V N 0.629 120.607 119.914 0.108 0.000 2.343 155 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 155 V C 2.710 178.922 176.094 0.197 0.000 1.051 155 V CA 1.276 63.694 62.300 0.198 0.000 1.036 155 V CB -0.583 31.339 31.823 0.164 0.000 0.654 155 V HN 0.172 nan 8.190 nan 0.000 0.451 156 V N -0.176 119.808 119.914 0.117 0.000 2.287 156 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 156 V C 2.572 178.698 176.094 0.054 0.000 1.053 156 V CA 2.393 64.741 62.300 0.080 0.000 1.027 156 V CB -0.596 31.262 31.823 0.058 0.000 0.646 156 V HN 0.560 nan 8.190 nan 0.000 0.447 157 E N -0.072 120.159 120.200 0.052 0.000 2.077 157 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 157 E C 2.274 178.886 176.600 0.019 0.000 0.989 157 E CA 1.460 57.879 56.400 0.031 0.000 0.800 157 E CB -0.252 29.464 29.700 0.026 0.000 0.746 157 E HN 0.662 nan 8.360 nan 0.000 0.452 158 Q N -0.596 119.239 119.800 0.058 0.000 2.061 158 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 158 Q C 2.077 177.999 176.000 -0.130 0.000 0.984 158 Q CA 1.411 57.245 55.803 0.052 0.000 0.846 158 Q CB -0.227 28.665 28.738 0.257 0.000 0.902 158 Q HN 0.244 nan 8.270 nan 0.000 0.421 159 L N 0.409 121.500 121.223 -0.221 0.000 2.056 159 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 159 L C 2.025 178.763 176.870 -0.220 0.000 1.078 159 L CA 1.318 55.884 54.840 -0.458 0.000 0.749 159 L CB -0.702 41.132 42.059 -0.375 0.000 0.901 159 L HN 0.226 nan 8.230 nan 0.000 0.433 160 L N -0.181 120.989 121.223 -0.090 0.000 2.017 160 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 160 L C 2.277 179.132 176.870 -0.024 0.000 1.073 160 L CA 1.783 56.614 54.840 -0.015 0.000 0.745 160 L CB -0.969 41.118 42.059 0.047 0.000 0.894 160 L HN 0.372 nan 8.230 nan 0.000 0.432 161 N N -0.726 117.946 118.700 -0.046 0.000 2.120 161 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 161 N C 1.920 177.396 175.510 -0.057 0.000 1.024 161 N CA 1.817 54.836 53.050 -0.052 0.000 0.852 161 N CB -0.195 38.264 38.487 -0.046 0.000 1.003 161 N HN 0.457 nan 8.380 nan 0.000 0.424 162 M N 0.618 120.161 119.600 -0.095 0.000 2.086 162 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 162 M C 2.020 178.279 176.300 -0.068 0.000 1.067 162 M CA 1.435 56.674 55.300 -0.100 0.000 1.116 162 M CB 0.038 32.520 32.600 -0.198 0.000 1.348 162 M HN 0.086 nan 8.290 nan 0.000 0.407 163 M N -0.718 118.834 119.600 -0.080 0.000 2.296 163 M HA -0.176 4.304 4.480 -0.000 0.000 0.265 163 M C 1.880 178.212 176.300 0.053 0.000 1.064 163 M CA 0.948 56.224 55.300 -0.040 0.000 1.109 163 M CB -0.228 32.322 32.600 -0.084 0.000 1.396 163 M HN 0.326 nan 8.290 nan 0.000 0.430 164 M N -0.312 119.333 119.600 0.076 0.000 2.236 164 M HA 0.032 4.511 4.480 -0.000 0.000 0.266 164 M C 2.396 178.792 176.300 0.159 0.000 1.070 164 M CA 1.381 56.785 55.300 0.173 0.000 1.137 164 M CB -1.905 30.708 32.600 0.021 0.000 1.378 164 M HN 0.334 nan 8.290 nan 0.000 0.426 165 G N 0.256 109.090 108.800 0.058 0.000 2.469 165 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 165 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 165 G C 1.642 176.596 174.900 0.090 0.000 1.150 165 G CA 0.788 45.925 45.100 0.062 0.000 0.763 165 G HN 0.385 nan 8.290 nan 0.000 0.561 166 M N 0.233 119.875 119.600 0.070 0.000 2.202 166 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 166 M C 2.732 179.086 176.300 0.091 0.000 1.063 166 M CA 1.036 56.372 55.300 0.060 0.000 1.097 166 M CB -0.220 32.395 32.600 0.026 0.000 1.382 166 M HN 0.174 nan 8.290 nan 0.000 0.413 167 Q N 0.142 120.034 119.800 0.152 0.000 2.170 167 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 167 Q C 2.021 178.107 176.000 0.144 0.000 0.976 167 Q CA 1.268 57.165 55.803 0.158 0.000 0.858 167 Q CB -0.302 28.590 28.738 0.255 0.000 0.907 167 Q HN 0.520 nan 8.270 nan 0.000 0.433 168 I N 0.157 120.837 120.570 0.184 0.000 2.260 168 I HA -0.141 4.029 4.170 -0.000 0.000 0.237 168 I C 2.408 178.580 176.117 0.093 0.000 1.075 168 I CA 0.829 62.219 61.300 0.150 0.000 1.376 168 I CB -1.231 36.873 38.000 0.174 0.000 1.107 168 I HN 0.131 nan 8.210 nan 0.000 0.420 169 L N 0.663 121.934 121.223 0.078 0.000 2.156 169 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 169 L C 2.610 179.507 176.870 0.044 0.000 1.095 169 L CA 1.149 56.021 54.840 0.054 0.000 0.770 169 L CB -1.079 41.007 42.059 0.045 0.000 0.914 169 L HN 0.307 nan 8.230 nan 0.000 0.439 170 G N -0.090 108.737 108.800 0.046 0.000 2.469 170 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 170 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 170 G C 1.521 176.441 174.900 0.033 0.000 1.136 170 G CA 1.138 46.259 45.100 0.035 0.000 0.759 170 G HN 0.234 nan 8.290 nan 0.000 0.562 171 V N 0.208 120.146 119.914 0.040 0.000 2.426 171 V HA 0.117 4.237 4.120 -0.000 0.000 0.242 171 V C 2.714 178.827 176.094 0.032 0.000 1.036 171 V CA 0.909 63.229 62.300 0.034 0.000 1.044 171 V CB -0.218 31.627 31.823 0.037 0.000 0.688 171 V HN 0.286 nan 8.190 nan 0.000 0.462 172 L N 0.495 121.741 121.223 0.038 0.000 2.270 172 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 172 L C 1.265 178.153 176.870 0.029 0.000 1.104 172 L CA 1.424 56.285 54.840 0.035 0.000 0.804 172 L CB -0.183 41.901 42.059 0.043 0.000 0.937 172 L HN 0.537 nan 8.230 nan 0.000 0.450 173 T N -4.087 110.484 114.554 0.029 0.000 3.504 173 T HA 0.279 4.629 4.350 -0.000 0.000 0.286 173 T C -1.974 172.739 174.700 0.022 0.000 1.530 173 T CA -1.426 60.689 62.100 0.024 0.000 1.652 173 T CB 0.735 69.618 68.868 0.025 0.000 0.895 173 T HN -0.102 nan 8.240 nan 0.000 0.674 174 P HA 0.074 nan 4.420 nan 0.000 0.229 174 P C 1.695 179.004 177.300 0.014 0.000 1.160 174 P CA 0.510 63.620 63.100 0.017 0.000 0.777 174 P CB -0.160 31.549 31.700 0.016 0.000 0.814 175 G N 1.160 109.968 108.800 0.014 0.000 2.404 175 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.214 175 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.214 175 G C 1.401 176.308 174.900 0.013 0.000 1.189 175 G CA 0.503 45.610 45.100 0.012 0.000 0.789 175 G HN 0.216 nan 8.290 nan 0.000 0.533 176 E N -0.124 120.085 120.200 0.014 0.000 2.285 176 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 176 E C 1.075 177.685 176.600 0.016 0.000 0.997 176 E CA 0.885 57.294 56.400 0.015 0.000 0.845 176 E CB 0.251 29.961 29.700 0.016 0.000 0.782 176 E HN 0.317 nan 8.360 nan 0.000 0.491 177 T N 0.252 114.816 114.554 0.017 0.000 3.374 177 T HA 0.167 4.517 4.350 -0.000 0.000 0.267 177 T C -0.047 174.662 174.700 0.015 0.000 0.996 177 T CA -0.301 61.810 62.100 0.017 0.000 0.977 177 T CB 0.166 69.048 68.868 0.022 0.000 1.149 177 T HN 0.115 nan 8.240 nan 0.000 0.517 178 S N 1.102 116.809 115.700 0.013 0.000 2.580 178 S HA 0.143 4.613 4.470 -0.000 0.000 0.266 178 S C 1.931 176.536 174.600 0.008 0.000 1.354 178 S CA -0.012 58.194 58.200 0.010 0.000 1.008 178 S CB 0.875 64.081 63.200 0.009 0.000 0.898 178 S HN 0.430 nan 8.310 nan 0.000 0.555 179 S N 0.362 116.066 115.700 0.006 0.000 2.370 179 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 179 S C 1.697 176.298 174.600 0.001 0.000 1.033 179 S CA 1.370 59.571 58.200 0.003 0.000 1.011 179 S CB -1.027 62.174 63.200 0.002 0.000 0.852 179 S HN 0.885 nan 8.310 nan 0.000 0.457 180 E N 1.263 121.464 120.200 0.003 0.000 2.058 180 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 180 E C 2.466 179.069 176.600 0.005 0.000 0.997 180 E CA 1.072 57.474 56.400 0.003 0.000 0.801 180 E CB -0.036 29.666 29.700 0.004 0.000 0.746 180 E HN 0.407 nan 8.360 nan 0.000 0.450 181 R N 0.097 120.601 120.500 0.007 0.000 2.075 181 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 181 R C 2.437 178.743 176.300 0.009 0.000 1.126 181 R CA 1.416 57.522 56.100 0.010 0.000 0.963 181 R CB -0.373 29.934 30.300 0.012 0.000 0.858 181 R HN 0.416 nan 8.270 nan 0.000 0.435 182 Q N 0.454 120.257 119.800 0.005 0.000 2.096 182 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 182 Q C 2.291 178.288 176.000 -0.004 0.000 0.982 182 Q CA 1.249 57.051 55.803 -0.002 0.000 0.850 182 Q CB -0.161 28.573 28.738 -0.007 0.000 0.901 182 Q HN 0.307 nan 8.270 nan 0.000 0.422 183 L N 0.242 121.463 121.223 -0.003 0.000 2.093 183 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 183 L C 2.388 179.263 176.870 0.009 0.000 1.085 183 L CA 0.919 55.757 54.840 -0.003 0.000 0.755 183 L CB -0.224 41.833 42.059 -0.004 0.000 0.904 183 L HN 0.202 nan 8.230 nan 0.000 0.435 184 E N 0.452 120.659 120.200 0.013 0.000 2.107 184 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 184 E C 2.214 178.835 176.600 0.036 0.000 0.982 184 E CA 1.226 57.639 56.400 0.021 0.000 0.809 184 E CB -0.088 29.623 29.700 0.018 0.000 0.756 184 E HN 0.317 nan 8.360 nan 0.000 0.459 185 M N -0.318 119.302 119.600 0.033 0.000 2.080 185 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 185 M C 2.164 178.508 176.300 0.075 0.000 1.068 185 M CA 1.308 56.637 55.300 0.049 0.000 1.109 185 M CB -0.433 32.182 32.600 0.024 0.000 1.342 185 M HN 0.210 nan 8.290 nan 0.000 0.405 186 L N 0.659 121.906 121.223 0.039 0.000 2.017 186 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 186 L C 2.393 179.329 176.870 0.110 0.000 1.073 186 L CA 1.939 56.810 54.840 0.052 0.000 0.745 186 L CB -0.684 41.377 42.059 0.003 0.000 0.894 186 L HN 0.174 nan 8.230 nan 0.000 0.432 187 E N -0.219 120.022 120.200 0.068 0.000 2.058 187 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 187 E C 2.216 178.859 176.600 0.071 0.000 0.997 187 E CA 1.557 57.992 56.400 0.059 0.000 0.801 187 E CB -0.300 29.419 29.700 0.032 0.000 0.746 187 E HN 0.683 nan 8.360 nan 0.000 0.450 188 Q N -0.743 119.104 119.800 0.079 0.000 2.172 188 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 188 Q C 2.056 178.106 176.000 0.084 0.000 0.964 188 Q CA 0.690 56.531 55.803 0.064 0.000 0.855 188 Q CB -0.178 28.594 28.738 0.057 0.000 0.918 188 Q HN 0.211 nan 8.270 nan 0.000 0.444 189 F N 0.705 120.655 119.950 -0.000 0.000 2.075 189 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 189 F C 2.015 177.816 175.800 0.002 0.000 1.113 189 F CA 1.236 59.237 58.000 0.002 0.000 1.218 189 F CB -0.165 38.836 39.000 0.002 0.000 0.984 189 F HN -0.209 nan 8.300 nan 0.000 0.472 190 V N 0.581 120.613 119.914 0.197 0.000 2.407 190 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 190 V C 2.704 178.778 176.094 -0.033 0.000 1.055 190 V CA 1.736 64.085 62.300 0.082 0.000 1.049 190 V CB -1.600 30.292 31.823 0.115 0.000 0.662 190 V HN 0.505 nan 8.190 nan 0.000 0.455 191 A N -0.028 122.780 122.820 -0.020 0.000 1.972 191 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 191 A C 2.251 179.791 177.584 -0.073 0.000 1.169 191 A CA 1.765 53.782 52.037 -0.034 0.000 0.635 191 A CB -0.543 18.448 19.000 -0.015 0.000 0.810 191 A HN 0.596 nan 8.150 nan 0.000 0.446 192 A N -0.874 121.869 122.820 -0.128 0.000 2.238 192 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 192 A C 1.034 178.500 177.584 -0.197 0.000 1.177 192 A CA -0.080 51.859 52.037 -0.162 0.000 0.804 192 A CB -0.377 18.506 19.000 -0.195 0.000 0.823 192 A HN 0.456 nan 8.150 nan 0.000 0.482 193 L N 0.000 121.103 121.223 -0.200 0.000 2.949 193 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 193 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 193 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 193 L HN 0.000 nan 8.230 nan 0.000 0.502