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 1c9k_1_C DATA FIRST_RESID 1 DATA SEQUENCE MILVTGGARS GKSRHAEALI GDAPQVLYIA TSQILXXXXX XXXXHHKDGR DATA SEQUENCE PAHWRTAXXX RHLDTLITAD LAPDDAILLE CITTMVTNLL FALGXXXDPE DATA SEQUENCE QWDYAAMERA IDDEIQILIA ACQRCPAKVV LVTNEVGMGI VPENRLARHF DATA SEQUENCE RDIAGRVNQR LAAAADEVWL VVSGIGVKIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 I N 1.430 122.036 120.570 0.061 0.000 2.466 2 I HA 0.647 4.817 4.170 0.000 0.000 0.289 2 I C -1.702 174.483 176.117 0.114 0.000 1.026 2 I CA -0.905 60.464 61.300 0.115 0.000 1.078 2 I CB 1.976 40.064 38.000 0.147 0.000 1.249 2 I HN 0.662 nan 8.210 nan 0.000 0.429 3 L N 8.270 129.579 121.223 0.143 0.000 2.296 3 L HA 0.605 4.946 4.340 0.000 0.000 0.286 3 L C -0.909 176.081 176.870 0.199 0.000 1.023 3 L CA -0.327 54.588 54.840 0.125 0.000 0.812 3 L CB 1.635 43.743 42.059 0.081 0.000 1.223 3 L HN 0.304 nan 8.230 nan 0.000 0.421 4 V N 4.441 124.449 119.914 0.157 0.000 2.409 4 V HA 0.597 4.718 4.120 0.000 0.000 0.291 4 V C 0.097 176.259 176.094 0.114 0.000 1.020 4 V CA -0.386 62.019 62.300 0.174 0.000 0.848 4 V CB 1.382 33.296 31.823 0.151 0.000 0.990 4 V HN 0.878 nan 8.190 nan 0.000 0.430 5 T N 2.863 117.482 114.554 0.109 0.000 2.926 5 T HA 0.947 5.298 4.350 0.000 0.000 0.289 5 T C -0.209 174.524 174.700 0.055 0.000 1.054 5 T CA 0.241 62.384 62.100 0.071 0.000 1.015 5 T CB 1.911 70.813 68.868 0.058 0.000 1.167 5 T HN 1.350 nan 8.240 nan 0.000 0.526 6 G N -0.156 108.672 108.800 0.047 0.000 2.328 6 G HA2 0.475 4.435 3.960 0.000 0.000 0.299 6 G HA3 0.475 4.435 3.960 0.000 0.000 0.299 6 G C -0.257 174.668 174.900 0.042 0.000 1.435 6 G CA -0.167 44.955 45.100 0.037 0.000 0.865 6 G HN 0.943 nan 8.290 nan 0.000 0.601 7 G N -0.691 108.130 108.800 0.036 0.000 2.599 7 G HA2 0.675 4.636 3.960 0.000 0.000 0.264 7 G HA3 0.675 4.636 3.960 0.000 0.000 0.264 7 G C 0.804 175.730 174.900 0.044 0.000 1.200 7 G CA 0.699 45.824 45.100 0.040 0.000 0.896 7 G HN 1.869 nan 8.290 nan 0.000 0.536 8 A N 0.392 123.240 122.820 0.047 0.000 2.540 8 A HA 0.432 4.752 4.320 0.000 0.000 0.239 8 A C 1.154 178.761 177.584 0.038 0.000 1.061 8 A CA -0.017 52.048 52.037 0.046 0.000 0.758 8 A CB 0.019 19.046 19.000 0.045 0.000 0.991 8 A HN 0.915 nan 8.150 nan 0.000 0.502 9 R N 0.753 121.276 120.500 0.039 0.000 3.516 9 R HA -0.172 4.168 4.340 0.000 0.000 0.271 9 R C 1.104 177.423 176.300 0.030 0.000 1.098 9 R CA 1.182 57.302 56.100 0.033 0.000 0.732 9 R CB -2.838 27.478 30.300 0.028 0.000 1.152 9 R HN 1.200 nan 8.270 nan 0.000 0.455 10 S N -2.053 113.667 115.700 0.033 0.000 2.503 10 S HA 0.233 4.703 4.470 0.000 0.000 0.217 10 S C 1.287 175.903 174.600 0.027 0.000 0.999 10 S CA 0.666 58.883 58.200 0.027 0.000 0.914 10 S CB 0.882 64.098 63.200 0.026 0.000 0.782 10 S HN 1.045 nan 8.310 nan 0.000 0.520 11 G N 2.526 111.348 108.800 0.037 0.000 2.165 11 G HA2 -0.273 3.687 3.960 0.000 0.000 0.226 11 G HA3 -0.273 3.687 3.960 0.000 0.000 0.226 11 G C 0.524 175.462 174.900 0.063 0.000 1.035 11 G CA 0.283 45.410 45.100 0.046 0.000 0.744 11 G HN 0.695 nan 8.290 nan 0.000 0.501 12 K N -0.385 120.052 120.400 0.061 0.000 2.167 12 K HA 0.158 4.478 4.320 0.000 0.000 0.203 12 K C 2.355 179.017 176.600 0.104 0.000 1.052 12 K CA 1.407 57.740 56.287 0.077 0.000 0.956 12 K CB -0.219 32.316 32.500 0.059 0.000 0.735 12 K HN 0.221 nan 8.250 nan 0.000 0.451 13 S N 1.391 117.147 115.700 0.093 0.000 2.343 13 S HA -0.194 4.276 4.470 0.000 0.000 0.219 13 S C 2.610 177.271 174.600 0.100 0.000 1.033 13 S CA 1.861 60.126 58.200 0.107 0.000 1.014 13 S CB -0.663 62.609 63.200 0.120 0.000 0.915 13 S HN 0.610 nan 8.310 nan 0.000 0.435 14 R N 0.943 121.493 120.500 0.083 0.000 2.117 14 R HA -0.195 4.145 4.340 0.000 0.000 0.243 14 R C 1.973 178.290 176.300 0.030 0.000 1.143 14 R CA 2.531 58.665 56.100 0.058 0.000 0.968 14 R CB -1.975 28.353 30.300 0.046 0.000 0.863 14 R HN 0.772 nan 8.270 nan 0.000 0.444 15 H N -0.441 118.600 119.070 -0.047 0.000 2.395 15 H HA 0.289 4.845 4.556 0.001 0.000 0.299 15 H C 2.363 177.594 175.328 -0.162 0.000 1.070 15 H CA 1.550 57.520 56.048 -0.130 0.000 1.356 15 H CB -0.123 29.542 29.762 -0.162 0.000 1.401 15 H HN 0.541 nan 8.280 nan 0.000 0.524 16 A N 1.029 123.816 122.820 -0.055 0.000 1.845 16 A HA -0.215 4.105 4.320 0.000 0.000 0.215 16 A C 2.191 179.721 177.584 -0.090 0.000 1.195 16 A CA 1.846 53.841 52.037 -0.069 0.000 0.616 16 A CB -0.621 18.395 19.000 0.026 0.000 0.832 16 A HN 0.704 nan 8.150 nan 0.000 0.443 17 E N 0.043 120.254 120.200 0.019 0.000 2.070 17 E HA -0.199 4.152 4.350 0.000 0.000 0.197 17 E C 2.184 178.792 176.600 0.013 0.000 1.004 17 E CA 1.166 57.635 56.400 0.115 0.000 0.805 17 E CB -0.430 29.400 29.700 0.218 0.000 0.744 17 E HN 0.607 nan 8.360 nan 0.000 0.451 18 A N 0.887 123.645 122.820 -0.104 0.000 2.076 18 A HA -0.154 4.166 4.320 0.000 0.000 0.220 18 A C 2.093 179.545 177.584 -0.221 0.000 1.160 18 A CA 1.032 52.970 52.037 -0.164 0.000 0.653 18 A CB -0.310 18.543 19.000 -0.245 0.000 0.801 18 A HN 0.100 nan 8.150 nan 0.000 0.455 19 L N -0.592 120.454 121.223 -0.295 0.000 2.131 19 L HA -0.042 4.298 4.340 0.000 0.000 0.206 19 L C 2.162 178.972 176.870 -0.101 0.000 1.087 19 L CA 0.941 55.629 54.840 -0.254 0.000 0.767 19 L CB -0.451 41.419 42.059 -0.314 0.000 0.917 19 L HN 0.247 nan 8.230 nan 0.000 0.441 20 I N -0.637 119.902 120.570 -0.052 0.000 2.142 20 I HA -0.067 4.103 4.170 0.000 0.000 0.240 20 I C 1.852 177.995 176.117 0.043 0.000 1.078 20 I CA 1.313 62.611 61.300 -0.003 0.000 1.343 20 I CB -1.696 36.320 38.000 0.027 0.000 1.046 20 I HN 0.364 nan 8.210 nan 0.000 0.405 21 G N 1.008 109.850 108.800 0.070 0.000 2.509 21 G HA2 -0.372 3.588 3.960 0.000 0.000 0.259 21 G HA3 -0.372 3.588 3.960 0.000 0.000 0.259 21 G C 0.533 175.524 174.900 0.150 0.000 1.169 21 G CA 0.636 45.781 45.100 0.076 0.000 0.953 21 G HN 0.379 nan 8.290 nan 0.000 0.563 22 D N 0.678 121.152 120.400 0.122 0.000 2.127 22 D HA 0.336 4.976 4.640 0.000 0.000 0.206 22 D C 1.529 177.968 176.300 0.231 0.000 0.989 22 D CA 2.345 56.435 54.000 0.150 0.000 0.877 22 D CB -0.683 40.161 40.800 0.073 0.000 1.042 22 D HN 2.369 nan 8.370 nan 0.000 0.455 23 A N 0.117 123.019 122.820 0.137 0.000 1.677 23 A HA -0.055 4.265 4.320 0.000 0.000 0.219 23 A C -1.393 176.285 177.584 0.157 0.000 1.295 23 A CA 0.068 52.174 52.037 0.114 0.000 0.647 23 A CB -1.851 17.207 19.000 0.096 0.000 1.201 23 A HN 0.254 nan 8.150 nan 0.000 0.214 24 P HA -0.126 nan 4.420 nan 0.000 0.218 24 P C 0.803 178.185 177.300 0.137 0.000 1.132 24 P CA 2.936 66.076 63.100 0.066 0.000 0.968 24 P CB -0.043 31.677 31.700 0.033 0.000 0.783 25 Q N -0.373 119.491 119.800 0.107 0.000 2.312 25 Q HA 0.643 4.983 4.340 0.000 0.000 0.263 25 Q C -1.042 174.945 176.000 -0.022 0.000 0.995 25 Q CA -0.764 55.100 55.803 0.101 0.000 0.853 25 Q CB 1.908 30.676 28.738 0.051 0.000 1.300 25 Q HN 0.025 nan 8.270 nan 0.000 0.448 26 V N 2.615 122.441 119.914 -0.145 0.000 2.569 26 V HA 0.559 4.679 4.120 0.000 0.000 0.301 26 V C -0.997 174.833 176.094 -0.439 0.000 1.044 26 V CA -0.689 61.308 62.300 -0.506 0.000 0.874 26 V CB 1.717 32.767 31.823 -1.289 0.000 1.002 26 V HN 0.929 nan 8.190 nan 0.000 0.424 27 L N 5.705 126.745 121.223 -0.305 0.000 2.272 27 L HA 0.567 4.907 4.340 0.000 0.000 0.289 27 L C -1.070 175.706 176.870 -0.158 0.000 1.032 27 L CA -0.100 54.643 54.840 -0.162 0.000 0.810 27 L CB 0.924 42.928 42.059 -0.093 0.000 1.205 27 L HN 0.667 nan 8.230 nan 0.000 0.422 28 Y N 5.907 126.106 120.300 -0.169 0.000 2.353 28 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 28 Y C -0.605 175.271 175.900 -0.041 0.000 0.972 28 Y CA -0.611 57.426 58.100 -0.105 0.000 1.157 28 Y CB 0.894 39.365 38.460 0.017 0.000 1.157 28 Y HN 0.565 nan 8.280 nan 0.000 0.495 29 I N 6.694 127.080 120.570 -0.308 0.000 2.307 29 I HA 0.394 4.564 4.170 0.000 0.000 0.287 29 I C -0.177 175.779 176.117 -0.268 0.000 1.054 29 I CA -0.396 60.801 61.300 -0.172 0.000 1.218 29 I CB 1.050 38.975 38.000 -0.125 0.000 1.398 29 I HN 0.776 nan 8.210 nan 0.000 0.475 30 A N 4.130 126.960 122.820 0.016 0.000 2.582 30 A HA 0.339 4.659 4.320 0.000 0.000 0.336 30 A C 1.344 178.987 177.584 0.099 0.000 1.445 30 A CA -0.367 51.773 52.037 0.171 0.000 0.997 30 A CB -0.212 19.074 19.000 0.476 0.000 1.148 30 A HN 0.811 nan 8.150 nan 0.000 0.514 31 T N -0.320 114.260 114.554 0.044 0.000 2.962 31 T HA -0.061 4.289 4.350 0.000 0.000 0.270 31 T C 1.038 175.772 174.700 0.057 0.000 1.088 31 T CA 1.019 63.146 62.100 0.044 0.000 1.127 31 T CB -0.730 68.158 68.868 0.032 0.000 0.883 31 T HN 0.674 nan 8.240 nan 0.000 0.493 32 S N 2.180 117.921 115.700 0.068 0.000 2.558 32 S HA 0.174 4.645 4.470 0.000 0.000 0.288 32 S C -0.130 174.495 174.600 0.042 0.000 1.318 32 S CA -0.806 57.427 58.200 0.055 0.000 1.056 32 S CB 0.331 63.564 63.200 0.056 0.000 0.853 32 S HN 0.624 nan 8.310 nan 0.000 0.505 33 Q N 1.026 120.841 119.800 0.025 0.000 2.241 33 Q HA 0.403 4.744 4.340 0.000 0.000 0.254 33 Q C -0.825 175.175 176.000 0.000 0.000 0.917 33 Q CA -0.586 55.223 55.803 0.011 0.000 0.919 33 Q CB 1.032 29.769 28.738 -0.002 0.000 1.237 33 Q HN 0.609 nan 8.270 nan 0.000 0.434 34 I N 2.783 123.354 120.570 0.001 0.000 2.311 34 I HA 0.127 4.297 4.170 0.000 0.000 0.297 34 I C 0.437 176.543 176.117 -0.017 0.000 1.131 34 I CA 0.381 61.679 61.300 -0.004 0.000 1.289 34 I CB -0.537 37.465 38.000 0.002 0.000 1.446 34 I HN 0.421 nan 8.210 nan 0.000 0.524 46 H N 0.739 119.776 119.070 -0.055 0.000 2.355 46 H HA 0.221 4.777 4.556 0.000 0.000 0.303 46 H C 2.193 177.442 175.328 -0.131 0.000 1.061 46 H CA 1.374 57.373 56.048 -0.082 0.000 1.368 46 H CB -0.367 29.359 29.762 -0.059 0.000 1.412 46 H HN 0.535 nan 8.280 nan 0.000 0.523 47 K N 0.227 120.558 120.400 -0.115 0.000 2.362 47 K HA -0.133 4.188 4.320 0.000 0.000 0.202 47 K C 0.964 177.496 176.600 -0.114 0.000 1.045 47 K CA 1.454 57.666 56.287 -0.124 0.000 0.936 47 K CB -0.076 32.376 32.500 -0.081 0.000 0.747 47 K HN 0.581 nan 8.250 nan 0.000 0.467 48 D N -1.087 119.253 120.400 -0.100 0.000 2.201 48 D HA -0.039 4.602 4.640 0.000 0.000 0.209 48 D C 1.750 177.980 176.300 -0.118 0.000 0.961 48 D CA 0.905 54.850 54.000 -0.092 0.000 0.861 48 D CB -0.294 40.466 40.800 -0.067 0.000 0.997 48 D HN 0.249 nan 8.370 nan 0.000 0.486 49 G N 0.178 108.899 108.800 -0.132 0.000 2.572 49 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 49 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 49 G C 0.917 175.667 174.900 -0.249 0.000 1.133 49 G CA -0.279 44.727 45.100 -0.158 0.000 0.791 49 G HN 0.105 nan 8.290 nan 0.000 0.538 50 R N 1.575 121.910 120.500 -0.274 0.000 2.484 50 R HA 0.227 4.567 4.340 0.000 0.000 0.293 50 R C -2.146 173.883 176.300 -0.453 0.000 1.023 50 R CA -1.141 54.715 56.100 -0.406 0.000 1.037 50 R CB 0.224 30.355 30.300 -0.281 0.000 0.951 50 R HN -0.001 nan 8.270 nan 0.000 0.418 51 P HA -0.046 nan 4.420 nan 0.000 0.267 51 P C -0.286 176.797 177.300 -0.362 0.000 1.200 51 P CA 0.268 63.009 63.100 -0.599 0.000 0.772 51 P CB 0.845 31.983 31.700 -0.937 0.000 0.855 52 A N 3.041 125.779 122.820 -0.137 0.000 1.978 52 A HA -0.249 4.071 4.320 0.000 0.000 0.220 52 A C 1.927 179.542 177.584 0.051 0.000 1.170 52 A CA 2.153 54.173 52.037 -0.028 0.000 0.636 52 A CB -1.721 17.287 19.000 0.013 0.000 0.810 52 A HN 0.836 nan 8.150 nan 0.000 0.448 53 H N -3.787 115.316 119.070 0.055 0.000 2.387 53 H HA -0.090 4.466 4.556 0.000 0.000 0.299 53 H C 0.356 175.876 175.328 0.320 0.000 1.090 53 H CA 0.710 56.858 56.048 0.166 0.000 1.332 53 H CB -0.519 29.339 29.762 0.159 0.000 1.386 53 H HN 0.484 nan 8.280 nan 0.000 0.516 54 W N 2.139 123.211 121.300 -0.382 0.000 2.193 54 W HA 0.423 5.083 4.660 0.000 0.000 0.338 54 W C 0.986 177.460 176.519 -0.075 0.000 1.310 54 W CA 0.164 57.380 57.345 -0.215 0.000 1.243 54 W CB -0.074 29.238 29.460 -0.247 0.000 1.165 54 W HN 0.471 nan 8.180 nan 0.000 0.566 55 R N 0.936 121.520 120.500 0.140 0.000 2.674 55 R HA 0.843 5.183 4.340 0.000 0.000 0.266 55 R C -0.560 175.812 176.300 0.119 0.000 1.016 55 R CA -0.597 55.564 56.100 0.101 0.000 1.062 55 R CB 0.763 31.098 30.300 0.059 0.000 1.142 55 R HN 0.469 nan 8.270 nan 0.000 0.517 56 T N 0.275 114.891 114.554 0.103 0.000 2.881 56 T HA 0.707 5.058 4.350 0.000 0.000 0.290 56 T C -0.524 174.237 174.700 0.102 0.000 1.000 56 T CA 0.138 62.319 62.100 0.135 0.000 0.978 56 T CB 1.564 70.490 68.868 0.098 0.000 0.997 56 T HN 1.074 nan 8.240 nan 0.000 0.443 62 H N 1.568 120.640 119.070 0.003 0.000 2.604 62 H HA -0.110 4.446 4.556 0.000 0.000 0.321 62 H C 1.308 176.634 175.328 -0.003 0.000 1.132 62 H CA 1.085 57.133 56.048 0.000 0.000 1.129 62 H CB -1.826 27.936 29.762 0.001 0.000 1.526 62 H HN 0.949 nan 8.280 nan 0.000 0.415 63 L N 0.660 121.879 121.223 -0.006 0.000 2.043 63 L HA -0.196 4.144 4.340 0.000 0.000 0.212 63 L C 2.778 179.640 176.870 -0.014 0.000 1.075 63 L CA 2.783 57.616 54.840 -0.012 0.000 0.752 63 L CB -0.783 41.268 42.059 -0.012 0.000 0.891 63 L HN 1.009 nan 8.230 nan 0.000 0.432 64 D N -1.991 118.402 120.400 -0.011 0.000 2.310 64 D HA -0.161 4.480 4.640 0.000 0.000 0.212 64 D C 1.539 177.833 176.300 -0.010 0.000 0.965 64 D CA 1.258 55.252 54.000 -0.011 0.000 0.879 64 D CB -0.131 40.664 40.800 -0.009 0.000 0.921 64 D HN 0.240 nan 8.370 nan 0.000 0.510 65 T N 0.698 115.247 114.554 -0.008 0.000 3.023 65 T HA 0.088 4.438 4.350 0.000 0.000 0.266 65 T C 2.045 176.739 174.700 -0.009 0.000 1.093 65 T CA 0.306 62.402 62.100 -0.007 0.000 1.129 65 T CB 0.145 69.011 68.868 -0.004 0.000 0.899 65 T HN 0.174 nan 8.240 nan 0.000 0.491 66 L N -0.153 121.062 121.223 -0.012 0.000 2.253 66 L HA 0.339 4.680 4.340 0.000 0.000 0.205 66 L C 0.346 177.203 176.870 -0.023 0.000 1.078 66 L CA 0.399 55.229 54.840 -0.017 0.000 0.805 66 L CB -0.034 42.012 42.059 -0.021 0.000 0.963 66 L HN 0.144 nan 8.230 nan 0.000 0.459 67 I N 0.421 120.978 120.570 -0.023 0.000 2.243 67 I HA 0.083 4.253 4.170 0.000 0.000 0.297 67 I C -0.005 176.101 176.117 -0.018 0.000 1.161 67 I CA 0.399 61.684 61.300 -0.024 0.000 1.298 67 I CB 0.366 38.350 38.000 -0.027 0.000 1.475 67 I HN -0.050 nan 8.210 nan 0.000 0.561 68 T N 3.418 117.962 114.554 -0.017 0.000 2.945 68 T HA 0.453 4.803 4.350 0.000 0.000 0.286 68 T C 1.190 175.883 174.700 -0.011 0.000 1.025 68 T CA -0.366 61.727 62.100 -0.012 0.000 1.039 68 T CB 2.012 70.873 68.868 -0.011 0.000 1.068 68 T HN 0.562 nan 8.240 nan 0.000 0.497 69 A N 0.956 123.771 122.820 -0.009 0.000 2.067 69 A HA 0.051 4.371 4.320 0.000 0.000 0.217 69 A C 1.184 178.764 177.584 -0.006 0.000 1.156 69 A CA 1.107 53.140 52.037 -0.007 0.000 0.683 69 A CB -0.555 18.441 19.000 -0.006 0.000 0.808 69 A HN 0.910 nan 8.150 nan 0.000 0.455 70 D N -0.922 119.475 120.400 -0.006 0.000 2.561 70 D HA 0.364 5.004 4.640 0.000 0.000 0.232 70 D C -0.002 176.295 176.300 -0.005 0.000 1.198 70 D CA -0.383 53.614 54.000 -0.005 0.000 0.826 70 D CB 0.195 40.993 40.800 -0.003 0.000 0.992 70 D HN 0.092 nan 8.370 nan 0.000 0.490 71 L N 0.735 121.953 121.223 -0.008 0.000 2.440 71 L HA 0.705 5.045 4.340 0.000 0.000 0.262 71 L C 0.559 177.425 176.870 -0.007 0.000 1.072 71 L CA -1.583 53.252 54.840 -0.009 0.000 0.798 71 L CB 0.648 42.697 42.059 -0.015 0.000 1.307 71 L HN 0.153 nan 8.230 nan 0.000 0.475 72 A N 0.676 123.492 122.820 -0.007 0.000 2.293 72 A HA 0.639 4.959 4.320 0.000 0.000 0.302 72 A C -1.900 175.680 177.584 -0.006 0.000 1.119 72 A CA -1.097 50.938 52.037 -0.005 0.000 0.823 72 A CB 0.247 19.246 19.000 -0.001 0.000 1.097 72 A HN 0.623 nan 8.150 nan 0.000 0.491 73 P HA 0.011 nan 4.420 nan 0.000 0.219 73 P C 1.132 178.431 177.300 -0.002 0.000 1.150 73 P CA 1.914 65.013 63.100 -0.002 0.000 0.814 73 P CB -0.030 31.671 31.700 0.001 0.000 0.787 74 D N -0.852 119.549 120.400 0.000 0.000 2.317 74 D HA -0.069 4.571 4.640 0.000 0.000 0.211 74 D C 0.784 177.083 176.300 -0.001 0.000 0.966 74 D CA 0.393 54.395 54.000 0.003 0.000 0.876 74 D CB -0.600 40.205 40.800 0.008 0.000 0.927 74 D HN 0.124 nan 8.370 nan 0.000 0.519 75 D N -0.406 119.989 120.400 -0.009 0.000 2.368 75 D HA 0.579 5.219 4.640 0.000 0.000 0.240 75 D C -0.158 176.115 176.300 -0.046 0.000 1.169 75 D CA 0.426 54.412 54.000 -0.023 0.000 0.906 75 D CB 1.515 42.301 40.800 -0.024 0.000 1.187 75 D HN 0.442 nan 8.370 nan 0.000 0.435 76 A N 1.475 124.244 122.820 -0.086 0.000 2.520 76 A HA 0.644 4.965 4.320 0.000 0.000 0.298 76 A C -1.031 176.447 177.584 -0.178 0.000 1.051 76 A CA -0.595 51.371 52.037 -0.119 0.000 0.690 76 A CB 0.909 19.837 19.000 -0.121 0.000 1.281 76 A HN 0.420 nan 8.150 nan 0.000 0.402 77 I N 1.839 122.317 120.570 -0.152 0.000 2.433 77 I HA 0.471 4.641 4.170 0.000 0.000 0.292 77 I C -0.612 175.391 176.117 -0.189 0.000 1.001 77 I CA -0.389 60.807 61.300 -0.174 0.000 1.119 77 I CB 1.915 39.841 38.000 -0.124 0.000 1.289 77 I HN 0.579 nan 8.210 nan 0.000 0.438 78 L N 7.070 128.140 121.223 -0.255 0.000 2.343 78 L HA 0.568 4.908 4.340 0.000 0.000 0.278 78 L C -1.390 175.243 176.870 -0.396 0.000 0.996 78 L CA -0.716 53.955 54.840 -0.281 0.000 0.831 78 L CB 1.609 43.501 42.059 -0.278 0.000 1.232 78 L HN 0.568 nan 8.230 nan 0.000 0.413 79 L N 4.804 125.851 121.223 -0.293 0.000 2.296 79 L HA 0.504 4.844 4.340 0.000 0.000 0.286 79 L C -0.843 175.865 176.870 -0.269 0.000 1.023 79 L CA -0.201 54.469 54.840 -0.284 0.000 0.812 79 L CB 1.578 43.549 42.059 -0.146 0.000 1.223 79 L HN 0.640 nan 8.230 nan 0.000 0.421 80 E N 4.718 124.720 120.200 -0.330 0.000 2.283 80 E HA 0.418 4.768 4.350 0.000 0.000 0.258 80 E C -1.370 175.202 176.600 -0.046 0.000 0.893 80 E CA -0.642 55.656 56.400 -0.171 0.000 0.798 80 E CB 1.231 30.809 29.700 -0.203 0.000 1.242 80 E HN 0.775 nan 8.360 nan 0.000 0.414 81 C N 2.187 121.491 119.300 0.008 0.000 3.108 81 C HA 0.554 5.014 4.460 0.000 0.000 0.321 81 C C 1.628 176.637 174.990 0.033 0.000 1.357 81 C CA -0.891 58.137 59.018 0.016 0.000 1.562 81 C CB 0.216 27.987 27.740 0.051 0.000 2.003 81 C HN 0.716 nan 8.230 nan 0.000 0.460 82 I N 1.431 122.025 120.570 0.039 0.000 2.394 82 I HA -0.124 4.046 4.170 0.000 0.000 0.251 82 I C 2.463 178.635 176.117 0.092 0.000 1.136 82 I CA 1.903 63.233 61.300 0.050 0.000 1.425 82 I CB -1.434 36.588 38.000 0.038 0.000 1.079 82 I HN 0.881 nan 8.210 nan 0.000 0.425 83 T N 0.045 114.674 114.554 0.124 0.000 2.622 83 T HA -0.188 4.162 4.350 0.000 0.000 0.266 83 T C 1.958 176.801 174.700 0.239 0.000 1.047 83 T CA 2.152 64.382 62.100 0.218 0.000 1.159 83 T CB -0.764 68.246 68.868 0.237 0.000 0.863 83 T HN 0.248 nan 8.240 nan 0.000 0.422 84 T N 2.039 116.689 114.554 0.159 0.000 2.665 84 T HA -0.098 4.253 4.350 0.000 0.000 0.268 84 T C 1.941 176.717 174.700 0.127 0.000 1.035 84 T CA 1.375 63.550 62.100 0.124 0.000 1.151 84 T CB -0.432 68.488 68.868 0.087 0.000 0.862 84 T HN 0.261 nan 8.240 nan 0.000 0.438 85 M N 0.605 120.268 119.600 0.106 0.000 2.108 85 M HA -0.120 4.360 4.480 0.000 0.000 0.261 85 M C 2.229 178.599 176.300 0.116 0.000 1.066 85 M CA 1.509 56.862 55.300 0.088 0.000 1.107 85 M CB -0.336 32.299 32.600 0.059 0.000 1.356 85 M HN 0.132 nan 8.290 nan 0.000 0.406 86 V N 0.251 120.258 119.914 0.154 0.000 2.295 86 V HA -0.271 3.849 4.120 0.000 0.000 0.246 86 V C 2.262 178.501 176.094 0.241 0.000 1.049 86 V CA 2.327 64.740 62.300 0.188 0.000 1.024 86 V CB -1.055 30.910 31.823 0.237 0.000 0.648 86 V HN 0.553 nan 8.190 nan 0.000 0.447 87 T N 0.504 115.231 114.554 0.289 0.000 2.684 87 T HA -0.195 4.156 4.350 0.000 0.000 0.267 87 T C 1.789 176.715 174.700 0.376 0.000 1.036 87 T CA 1.730 64.021 62.100 0.318 0.000 1.148 87 T CB -0.451 68.552 68.868 0.225 0.000 0.863 87 T HN 0.454 nan 8.240 nan 0.000 0.436 88 N N 1.434 120.284 118.700 0.250 0.000 2.104 88 N HA -0.024 4.716 4.740 0.000 0.000 0.190 88 N C 1.881 177.500 175.510 0.182 0.000 1.024 88 N CA 0.880 54.054 53.050 0.207 0.000 0.853 88 N CB -0.666 37.890 38.487 0.115 0.000 1.008 88 N HN 0.339 nan 8.380 nan 0.000 0.424 89 L N 0.614 121.909 121.223 0.120 0.000 2.056 89 L HA -0.091 4.249 4.340 0.000 0.000 0.207 89 L C 2.246 179.098 176.870 -0.031 0.000 1.078 89 L CA 0.733 55.598 54.840 0.043 0.000 0.749 89 L CB -0.389 41.688 42.059 0.030 0.000 0.901 89 L HN 0.131 nan 8.230 nan 0.000 0.433 90 L N -1.296 119.901 121.223 -0.042 0.000 1.989 90 L HA -0.259 4.081 4.340 0.000 0.000 0.211 90 L C 2.565 179.139 176.870 -0.492 0.000 1.071 90 L CA 1.592 56.252 54.840 -0.300 0.000 0.749 90 L CB -0.768 41.131 42.059 -0.268 0.000 0.890 90 L HN 0.102 nan 8.230 nan 0.000 0.431 91 F N 0.208 120.114 119.950 -0.074 0.000 2.091 91 F HA -0.308 4.219 4.527 0.000 0.000 0.299 91 F C 2.697 178.444 175.800 -0.087 0.000 1.103 91 F CA 1.429 59.433 58.000 0.006 0.000 1.228 91 F CB -0.750 38.323 39.000 0.122 0.000 0.984 91 F HN 0.054 nan 8.300 nan 0.000 0.477 92 A N -0.111 122.760 122.820 0.087 0.000 1.883 92 A HA -0.187 4.133 4.320 0.000 0.000 0.217 92 A C 2.043 179.573 177.584 -0.090 0.000 1.186 92 A CA 1.634 53.678 52.037 0.012 0.000 0.624 92 A CB -1.006 18.002 19.000 0.013 0.000 0.822 92 A HN 0.276 nan 8.150 nan 0.000 0.444 93 L N -0.226 120.885 121.223 -0.186 0.000 2.141 93 L HA 0.038 4.379 4.340 0.000 0.000 0.209 93 L C 1.900 178.525 176.870 -0.408 0.000 1.094 93 L CA 0.942 55.617 54.840 -0.276 0.000 0.763 93 L CB -1.588 40.279 42.059 -0.321 0.000 0.908 93 L HN 0.386 nan 8.230 nan 0.000 0.437 99 P HA 0.074 nan 4.420 nan 0.000 0.244 99 P C 0.669 177.410 177.300 -0.932 0.000 1.211 99 P CA 0.921 62.480 63.100 -2.569 0.000 0.760 99 P CB 0.007 30.536 31.700 -1.952 0.000 0.961 100 E N 0.121 120.048 120.200 -0.454 0.000 2.364 100 E HA -0.086 4.265 4.350 0.000 0.000 0.196 100 E C 1.642 178.232 176.600 -0.016 0.000 0.990 100 E CA 0.355 56.677 56.400 -0.130 0.000 0.886 100 E CB -0.878 28.771 29.700 -0.086 0.000 0.866 100 E HN 0.527 nan 8.360 nan 0.000 0.493 101 Q N -1.159 118.644 119.800 0.006 0.000 2.319 101 Q HA 0.073 4.414 4.340 0.000 0.000 0.202 101 Q C -0.114 176.006 176.000 0.200 0.000 0.896 101 Q CA -0.772 55.095 55.803 0.106 0.000 0.942 101 Q CB -0.106 28.698 28.738 0.109 0.000 1.083 101 Q HN 0.468 nan 8.270 nan 0.000 0.510 102 W N 2.852 124.044 121.300 -0.180 0.000 2.223 102 W HA 0.071 4.731 4.660 0.000 0.000 0.334 102 W C 0.362 176.663 176.519 -0.364 0.000 1.334 102 W CA -0.687 56.409 57.345 -0.415 0.000 1.246 102 W CB 0.187 29.099 29.460 -0.915 0.000 1.184 102 W HN 0.075 nan 8.180 nan 0.000 0.563 103 D N 2.773 123.079 120.400 -0.157 0.000 2.557 103 D HA 0.044 4.685 4.640 0.000 0.000 0.236 103 D C 0.828 177.059 176.300 -0.116 0.000 1.154 103 D CA -0.485 53.467 54.000 -0.081 0.000 0.985 103 D CB -0.401 40.361 40.800 -0.064 0.000 1.010 103 D HN 0.274 nan 8.370 nan 0.000 0.516 104 Y N 1.626 121.901 120.300 -0.043 0.000 2.271 104 Y HA -0.312 4.238 4.550 0.001 0.000 0.284 104 Y C 2.425 178.318 175.900 -0.012 0.000 1.189 104 Y CA 1.526 59.599 58.100 -0.045 0.000 1.229 104 Y CB -0.397 37.971 38.460 -0.153 0.000 0.973 104 Y HN 0.484 nan 8.280 nan 0.000 0.537 105 A N -0.048 122.835 122.820 0.105 0.000 1.873 105 A HA -0.092 4.228 4.320 0.000 0.000 0.215 105 A C 2.456 180.049 177.584 0.015 0.000 1.186 105 A CA 1.718 53.793 52.037 0.064 0.000 0.616 105 A CB -1.200 17.829 19.000 0.049 0.000 0.823 105 A HN 0.403 nan 8.150 nan 0.000 0.442 106 A N -1.044 121.762 122.820 -0.024 0.000 1.930 106 A HA -0.036 4.284 4.320 0.000 0.000 0.217 106 A C 2.204 179.744 177.584 -0.074 0.000 1.175 106 A CA 1.766 53.771 52.037 -0.052 0.000 0.627 106 A CB -0.470 18.485 19.000 -0.074 0.000 0.815 106 A HN 0.499 nan 8.150 nan 0.000 0.443 107 M N -0.925 118.614 119.600 -0.103 0.000 2.086 107 M HA -0.160 4.320 4.480 0.000 0.000 0.261 107 M C 2.097 178.364 176.300 -0.055 0.000 1.067 107 M CA 1.958 57.179 55.300 -0.132 0.000 1.116 107 M CB -0.270 32.208 32.600 -0.202 0.000 1.348 107 M HN 0.592 nan 8.290 nan 0.000 0.407 108 E N 0.099 120.297 120.200 -0.002 0.000 2.033 108 E HA -0.257 4.094 4.350 0.000 0.000 0.199 108 E C 1.971 178.568 176.600 -0.004 0.000 1.011 108 E CA 1.750 58.160 56.400 0.018 0.000 0.815 108 E CB 0.039 29.766 29.700 0.044 0.000 0.755 108 E HN 0.425 nan 8.360 nan 0.000 0.451 109 R N 0.289 120.782 120.500 -0.010 0.000 2.112 109 R HA -0.213 4.127 4.340 0.000 0.000 0.242 109 R C 2.489 178.775 176.300 -0.023 0.000 1.137 109 R CA 1.407 57.498 56.100 -0.015 0.000 0.944 109 R CB -0.708 29.583 30.300 -0.016 0.000 0.857 109 R HN 0.176 nan 8.270 nan 0.000 0.435 110 A N 1.579 124.376 122.820 -0.038 0.000 1.892 110 A HA -0.191 4.129 4.320 0.000 0.000 0.218 110 A C 2.296 179.860 177.584 -0.032 0.000 1.188 110 A CA 1.630 53.642 52.037 -0.043 0.000 0.631 110 A CB -0.643 18.316 19.000 -0.068 0.000 0.822 110 A HN 0.247 nan 8.150 nan 0.000 0.447 111 I N -0.156 120.396 120.570 -0.030 0.000 2.248 111 I HA -0.276 3.894 4.170 0.000 0.000 0.248 111 I C 2.249 178.361 176.117 -0.008 0.000 1.107 111 I CA 1.852 63.143 61.300 -0.014 0.000 1.373 111 I CB -0.263 37.736 38.000 -0.002 0.000 1.055 111 I HN 0.361 nan 8.210 nan 0.000 0.418 112 D N 0.654 121.049 120.400 -0.010 0.000 2.144 112 D HA -0.201 4.440 4.640 0.000 0.000 0.199 112 D C 1.718 178.012 176.300 -0.009 0.000 0.984 112 D CA 1.298 55.293 54.000 -0.008 0.000 0.834 112 D CB -0.116 40.680 40.800 -0.007 0.000 0.955 112 D HN 0.255 nan 8.370 nan 0.000 0.465 113 D N 0.596 120.988 120.400 -0.013 0.000 2.106 113 D HA -0.164 4.476 4.640 0.000 0.000 0.191 113 D C 2.009 178.303 176.300 -0.011 0.000 0.997 113 D CA 0.977 54.969 54.000 -0.013 0.000 0.834 113 D CB -0.290 40.500 40.800 -0.018 0.000 0.956 113 D HN 0.341 nan 8.370 nan 0.000 0.448 114 E N 0.561 120.755 120.200 -0.011 0.000 2.070 114 E HA -0.149 4.201 4.350 0.000 0.000 0.197 114 E C 2.334 178.932 176.600 -0.004 0.000 1.004 114 E CA 0.505 56.900 56.400 -0.007 0.000 0.805 114 E CB -0.301 29.396 29.700 -0.005 0.000 0.744 114 E HN 0.352 nan 8.360 nan 0.000 0.451 115 I N 1.407 121.975 120.570 -0.003 0.000 2.394 115 I HA -0.194 3.976 4.170 0.000 0.000 0.251 115 I C 2.241 178.356 176.117 -0.004 0.000 1.136 115 I CA 1.007 62.306 61.300 -0.001 0.000 1.425 115 I CB -0.976 37.024 38.000 -0.000 0.000 1.079 115 I HN 0.107 nan 8.210 nan 0.000 0.425 116 Q N 0.421 120.218 119.800 -0.005 0.000 2.167 116 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 116 Q C 2.395 178.391 176.000 -0.006 0.000 0.970 116 Q CA 1.220 57.020 55.803 -0.006 0.000 0.855 116 Q CB -0.134 28.600 28.738 -0.007 0.000 0.911 116 Q HN 0.520 nan 8.270 nan 0.000 0.438 117 I N 0.196 120.763 120.570 -0.007 0.000 2.252 117 I HA -0.268 3.903 4.170 0.000 0.000 0.245 117 I C 2.202 178.314 176.117 -0.007 0.000 1.102 117 I CA 0.517 61.813 61.300 -0.007 0.000 1.385 117 I CB -0.194 37.801 38.000 -0.007 0.000 1.064 117 I HN 0.149 nan 8.210 nan 0.000 0.414 118 L N 1.063 122.282 121.223 -0.007 0.000 2.017 118 L HA -0.196 4.144 4.340 0.000 0.000 0.208 118 L C 2.332 179.198 176.870 -0.008 0.000 1.073 118 L CA 1.879 56.714 54.840 -0.008 0.000 0.745 118 L CB -0.480 41.575 42.059 -0.007 0.000 0.894 118 L HN 0.123 nan 8.230 nan 0.000 0.432 119 I N -0.372 120.195 120.570 -0.006 0.000 2.118 119 I HA -0.369 3.802 4.170 0.000 0.000 0.241 119 I C 2.643 178.757 176.117 -0.006 0.000 1.070 119 I CA 1.349 62.646 61.300 -0.005 0.000 1.327 119 I CB -0.939 37.059 38.000 -0.004 0.000 1.034 119 I HN 0.396 nan 8.210 nan 0.000 0.405 120 A N 1.058 123.874 122.820 -0.006 0.000 1.884 120 A HA -0.288 4.033 4.320 0.000 0.000 0.219 120 A C 2.587 180.167 177.584 -0.007 0.000 1.197 120 A CA 2.589 54.622 52.037 -0.006 0.000 0.637 120 A CB -1.119 17.877 19.000 -0.006 0.000 0.827 120 A HN 0.479 nan 8.150 nan 0.000 0.450 121 A N -0.869 121.946 122.820 -0.008 0.000 1.859 121 A HA -0.249 4.071 4.320 0.000 0.000 0.217 121 A C 2.362 179.939 177.584 -0.011 0.000 1.198 121 A CA 1.967 53.998 52.037 -0.010 0.000 0.629 121 A CB -1.540 17.453 19.000 -0.012 0.000 0.830 121 A HN 0.717 nan 8.150 nan 0.000 0.446 122 C N -1.423 117.871 119.300 -0.011 0.000 2.403 122 C HA -0.128 4.332 4.460 0.000 0.000 0.277 122 C C 2.858 177.843 174.990 -0.007 0.000 1.248 122 C CA 1.321 60.332 59.018 -0.011 0.000 1.762 122 C CB -1.391 26.344 27.740 -0.009 0.000 2.014 122 C HN 0.681 nan 8.230 nan 0.000 0.486 123 Q N 0.906 120.703 119.800 -0.006 0.000 2.030 123 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 123 Q C 2.478 178.476 176.000 -0.004 0.000 0.986 123 Q CA 1.660 57.461 55.803 -0.004 0.000 0.843 123 Q CB -0.367 28.368 28.738 -0.004 0.000 0.904 123 Q HN 0.734 nan 8.270 nan 0.000 0.420 124 R N -0.905 119.592 120.500 -0.006 0.000 2.310 124 R HA 0.112 4.452 4.340 0.000 0.000 0.202 124 R C -0.214 176.082 176.300 -0.007 0.000 0.933 124 R CA 0.148 56.245 56.100 -0.005 0.000 1.054 124 R CB -0.884 29.413 30.300 -0.006 0.000 0.985 124 R HN 0.209 nan 8.270 nan 0.000 0.489 125 C N 3.604 122.899 119.300 -0.008 0.000 2.303 125 C HA 0.419 4.880 4.460 0.000 0.000 0.341 125 C C -1.343 173.641 174.990 -0.010 0.000 1.244 125 C CA -2.069 56.943 59.018 -0.011 0.000 1.765 125 C CB 1.100 28.830 27.740 -0.016 0.000 2.379 125 C HN 0.311 nan 8.230 nan 0.000 0.530 126 P HA 0.071 nan 4.420 nan 0.000 0.230 126 P C 0.359 177.654 177.300 -0.009 0.000 1.158 126 P CA 0.833 63.929 63.100 -0.007 0.000 0.769 126 P CB -0.017 31.680 31.700 -0.005 0.000 0.807 127 A N 0.303 123.114 122.820 -0.015 0.000 2.271 127 A HA 0.430 4.751 4.320 0.000 0.000 0.288 127 A C 0.216 177.787 177.584 -0.021 0.000 1.094 127 A CA -0.654 51.371 52.037 -0.021 0.000 0.828 127 A CB 0.214 19.195 19.000 -0.032 0.000 1.091 127 A HN -0.006 nan 8.150 nan 0.000 0.493 128 K N 0.709 121.093 120.400 -0.025 0.000 2.339 128 K HA 0.416 4.736 4.320 0.000 0.000 0.286 128 K C -1.187 175.390 176.600 -0.039 0.000 1.050 128 K CA -0.022 56.251 56.287 -0.023 0.000 0.956 128 K CB 0.420 32.907 32.500 -0.021 0.000 0.990 128 K HN 0.305 nan 8.250 nan 0.000 0.475 129 V N 4.823 124.721 119.914 -0.027 0.000 2.448 129 V HA 0.386 4.507 4.120 0.000 0.000 0.295 129 V C -0.770 175.309 176.094 -0.024 0.000 1.025 129 V CA -1.009 61.269 62.300 -0.038 0.000 0.859 129 V CB 1.560 33.365 31.823 -0.030 0.000 0.988 129 V HN 0.600 nan 8.190 nan 0.000 0.431 130 V N 6.317 126.204 119.914 -0.045 0.000 2.409 130 V HA 0.452 4.572 4.120 0.000 0.000 0.290 130 V C -0.300 175.769 176.094 -0.040 0.000 1.017 130 V CA -0.383 61.901 62.300 -0.026 0.000 0.841 130 V CB 1.590 33.390 31.823 -0.038 0.000 1.003 130 V HN 0.677 nan 8.190 nan 0.000 0.426 131 L N 5.257 126.475 121.223 -0.009 0.000 2.275 131 L HA 0.630 4.970 4.340 0.000 0.000 0.288 131 L C -0.413 176.462 176.870 0.008 0.000 1.046 131 L CA -0.708 54.123 54.840 -0.015 0.000 0.805 131 L CB 1.803 43.861 42.059 -0.000 0.000 1.193 131 L HN 0.323 nan 8.230 nan 0.000 0.426 132 V N 2.516 122.427 119.914 -0.006 0.000 2.398 132 V HA 0.543 4.663 4.120 0.000 0.000 0.286 132 V C 0.161 176.275 176.094 0.034 0.000 1.026 132 V CA -0.160 62.154 62.300 0.023 0.000 0.868 132 V CB 1.870 33.708 31.823 0.024 0.000 0.982 132 V HN 0.863 nan 8.190 nan 0.000 0.443 133 T N 4.059 118.643 114.554 0.049 0.000 2.804 133 T HA 0.567 4.917 4.350 0.000 0.000 0.290 133 T C -0.941 173.796 174.700 0.062 0.000 1.099 133 T CA -0.623 61.510 62.100 0.055 0.000 1.011 133 T CB 1.777 70.673 68.868 0.046 0.000 1.291 133 T HN 0.720 nan 8.240 nan 0.000 0.523 134 N N 1.190 119.931 118.700 0.068 0.000 2.292 134 N HA 0.452 5.192 4.740 0.000 0.000 0.303 134 N C -1.458 174.085 175.510 0.054 0.000 1.140 134 N CA -0.803 52.288 53.050 0.069 0.000 0.788 134 N CB 1.398 39.944 38.487 0.097 0.000 1.361 134 N HN 0.400 nan 8.380 nan 0.000 0.489 135 E N 1.179 121.407 120.200 0.046 0.000 2.130 135 E HA 0.154 4.504 4.350 0.000 0.000 0.284 135 E C 0.022 176.647 176.600 0.042 0.000 1.018 135 E CA -0.187 56.231 56.400 0.030 0.000 0.817 135 E CB 1.259 30.974 29.700 0.024 0.000 1.078 135 E HN 0.509 nan 8.360 nan 0.000 0.396 136 V N 0.420 120.354 119.914 0.034 0.000 3.159 136 V HA 0.523 4.644 4.120 0.000 0.000 0.333 136 V C 0.722 176.837 176.094 0.035 0.000 1.424 136 V CA 0.230 62.569 62.300 0.063 0.000 1.125 136 V CB 0.671 32.569 31.823 0.126 0.000 1.075 136 V HN 0.521 nan 8.190 nan 0.000 0.482 137 G N 0.198 109.003 108.800 0.007 0.000 4.683 137 G HA2 0.380 4.341 3.960 0.000 0.000 0.273 137 G HA3 0.380 4.341 3.960 0.000 0.000 0.273 137 G C 0.207 175.105 174.900 -0.004 0.000 1.065 137 G CA -0.070 45.027 45.100 -0.004 0.000 0.837 137 G HN 0.268 nan 8.290 nan 0.000 0.526 138 M N 1.128 120.731 119.600 0.006 0.000 2.431 138 M HA 0.354 4.834 4.480 0.000 0.000 0.237 138 M C 1.340 177.644 176.300 0.006 0.000 1.130 138 M CA 0.194 55.496 55.300 0.004 0.000 1.002 138 M CB 0.588 33.193 32.600 0.008 0.000 1.524 138 M HN 0.225 nan 8.290 nan 0.000 0.482 139 G N -0.409 108.397 108.800 0.009 0.000 2.671 139 G HA2 0.531 4.491 3.960 0.000 0.000 0.275 139 G HA3 0.531 4.491 3.960 0.000 0.000 0.275 139 G C -0.724 174.178 174.900 0.003 0.000 1.368 139 G CA -0.615 44.491 45.100 0.010 0.000 1.044 139 G HN 0.011 nan 8.290 nan 0.000 0.543 140 I N -0.274 120.297 120.570 0.003 0.000 2.612 140 I HA 0.203 4.373 4.170 0.000 0.000 0.295 140 I C 0.691 176.804 176.117 -0.007 0.000 1.011 140 I CA -1.040 60.258 61.300 -0.003 0.000 1.326 140 I CB 1.770 39.769 38.000 -0.002 0.000 1.427 140 I HN 0.061 nan 8.210 nan 0.000 0.537 141 V N 8.243 128.148 119.914 -0.016 0.000 2.475 141 V HA 0.049 4.170 4.120 0.000 0.000 0.292 141 V C -1.789 174.292 176.094 -0.022 0.000 1.003 141 V CA -0.892 61.392 62.300 -0.027 0.000 1.120 141 V CB -0.470 31.331 31.823 -0.035 0.000 0.937 141 V HN 0.668 nan 8.190 nan 0.000 0.476 142 P HA 0.339 nan 4.420 nan 0.000 0.274 142 P C 0.685 177.970 177.300 -0.025 0.000 1.231 142 P CA 0.077 63.170 63.100 -0.012 0.000 0.790 142 P CB 0.800 32.504 31.700 0.007 0.000 0.951 143 E N 1.289 121.479 120.200 -0.016 0.000 2.112 143 E HA -0.140 4.211 4.350 0.000 0.000 0.190 143 E C 0.957 177.544 176.600 -0.021 0.000 0.979 143 E CA 0.845 57.234 56.400 -0.019 0.000 0.814 143 E CB -0.991 28.702 29.700 -0.011 0.000 0.762 143 E HN 0.623 nan 8.360 nan 0.000 0.460 144 N N 0.506 119.199 118.700 -0.012 0.000 2.434 144 N HA -0.030 4.710 4.740 0.000 0.000 0.268 144 N C 1.062 176.565 175.510 -0.012 0.000 1.256 144 N CA 0.397 53.443 53.050 -0.006 0.000 0.914 144 N CB 0.789 39.278 38.487 0.004 0.000 1.088 144 N HN 0.407 nan 8.380 nan 0.000 0.478 145 R N 4.213 124.711 120.500 -0.003 0.000 2.094 145 R HA -0.201 4.139 4.340 0.000 0.000 0.239 145 R C 1.761 178.126 176.300 0.108 0.000 1.137 145 R CA 1.777 57.893 56.100 0.027 0.000 0.943 145 R CB -0.551 29.804 30.300 0.093 0.000 0.850 145 R HN 0.726 nan 8.270 nan 0.000 0.433 146 L N 0.723 121.999 121.223 0.088 0.000 2.042 146 L HA -0.138 4.202 4.340 0.000 0.000 0.210 146 L C 2.568 179.554 176.870 0.193 0.000 1.076 146 L CA 2.064 56.996 54.840 0.154 0.000 0.749 146 L CB -0.483 41.639 42.059 0.105 0.000 0.893 146 L HN 0.385 nan 8.230 nan 0.000 0.432 147 A N -0.135 122.756 122.820 0.119 0.000 1.883 147 A HA -0.277 4.043 4.320 0.000 0.000 0.217 147 A C 2.434 180.096 177.584 0.129 0.000 1.186 147 A CA 2.105 54.230 52.037 0.147 0.000 0.624 147 A CB -0.655 18.386 19.000 0.069 0.000 0.822 147 A HN 0.530 nan 8.150 nan 0.000 0.444 148 R N -1.907 118.567 120.500 -0.043 0.000 2.073 148 R HA -0.088 4.252 4.340 0.000 0.000 0.229 148 R C 2.137 178.247 176.300 -0.316 0.000 1.120 148 R CA 1.551 57.532 56.100 -0.197 0.000 0.967 148 R CB -0.353 29.745 30.300 -0.337 0.000 0.862 148 R HN 0.768 nan 8.270 nan 0.000 0.436 149 H N -0.971 118.010 119.070 -0.148 0.000 2.293 149 H HA -0.168 4.388 4.556 0.001 0.000 0.300 149 H C 1.672 177.001 175.328 0.001 0.000 1.082 149 H CA 2.218 58.141 56.048 -0.209 0.000 1.308 149 H CB -0.291 29.017 29.762 -0.758 0.000 1.375 149 H HN 0.170 nan 8.280 nan 0.000 0.495 150 F N 2.149 122.162 119.950 0.104 0.000 2.043 150 F HA -0.348 4.180 4.527 0.000 0.000 0.297 150 F C 2.797 178.636 175.800 0.065 0.000 1.118 150 F CA 2.179 60.253 58.000 0.123 0.000 1.202 150 F CB -0.202 38.876 39.000 0.129 0.000 0.965 150 F HN 0.040 nan 8.300 nan 0.000 0.482 151 R N 0.322 120.679 120.500 -0.240 0.000 2.117 151 R HA -0.210 4.130 4.340 0.000 0.000 0.243 151 R C 1.720 177.844 176.300 -0.294 0.000 1.143 151 R CA 2.131 58.027 56.100 -0.341 0.000 0.968 151 R CB -1.038 29.224 30.300 -0.063 0.000 0.863 151 R HN 0.292 nan 8.270 nan 0.000 0.444 152 D N 0.936 121.221 120.400 -0.193 0.000 2.078 152 D HA -0.111 4.529 4.640 0.000 0.000 0.193 152 D C 2.078 178.302 176.300 -0.128 0.000 0.990 152 D CA 1.628 55.549 54.000 -0.131 0.000 0.827 152 D CB -0.253 40.495 40.800 -0.087 0.000 0.975 152 D HN 0.282 nan 8.370 nan 0.000 0.451 153 I N 1.118 121.619 120.570 -0.115 0.000 2.151 153 I HA -0.327 3.843 4.170 0.000 0.000 0.243 153 I C 2.427 178.452 176.117 -0.154 0.000 1.080 153 I CA 1.295 62.545 61.300 -0.083 0.000 1.339 153 I CB -0.253 37.747 38.000 0.001 0.000 1.039 153 I HN -0.054 nan 8.210 nan 0.000 0.409 154 A N 0.754 123.374 122.820 -0.333 0.000 1.940 154 A HA -0.168 4.152 4.320 0.000 0.000 0.219 154 A C 2.413 179.895 177.584 -0.169 0.000 1.176 154 A CA 2.033 53.885 52.037 -0.308 0.000 0.631 154 A CB -1.413 17.234 19.000 -0.589 0.000 0.814 154 A HN 0.500 nan 8.150 nan 0.000 0.446 155 G N -0.850 107.851 108.800 -0.164 0.000 2.402 155 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 155 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 155 G C 1.748 176.610 174.900 -0.063 0.000 1.162 155 G CA 0.950 45.992 45.100 -0.095 0.000 0.777 155 G HN 0.525 nan 8.290 nan 0.000 0.539 156 R N -0.325 120.137 120.500 -0.063 0.000 2.075 156 R HA 0.045 4.386 4.340 0.000 0.000 0.232 156 R C 2.685 178.966 176.300 -0.031 0.000 1.126 156 R CA 0.873 56.950 56.100 -0.039 0.000 0.963 156 R CB -0.569 29.713 30.300 -0.030 0.000 0.858 156 R HN 0.265 nan 8.270 nan 0.000 0.435 157 V N 1.573 121.465 119.914 -0.038 0.000 2.343 157 V HA -0.252 3.869 4.120 0.000 0.000 0.247 157 V C 1.454 177.539 176.094 -0.016 0.000 1.051 157 V CA 1.843 64.129 62.300 -0.022 0.000 1.036 157 V CB -0.513 31.298 31.823 -0.020 0.000 0.654 157 V HN 0.355 nan 8.190 nan 0.000 0.451 158 N N 0.013 118.700 118.700 -0.022 0.000 2.188 158 N HA -0.159 4.581 4.740 0.000 0.000 0.184 158 N C 1.883 177.387 175.510 -0.009 0.000 1.018 158 N CA 1.218 54.262 53.050 -0.011 0.000 0.858 158 N CB -0.358 38.121 38.487 -0.012 0.000 0.989 158 N HN 0.573 nan 8.380 nan 0.000 0.426 159 Q N 0.357 120.147 119.800 -0.015 0.000 2.061 159 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 159 Q C 1.992 177.986 176.000 -0.009 0.000 0.984 159 Q CA 0.975 56.770 55.803 -0.013 0.000 0.846 159 Q CB -0.068 28.660 28.738 -0.017 0.000 0.902 159 Q HN 0.323 nan 8.270 nan 0.000 0.421 160 R N 0.587 121.081 120.500 -0.009 0.000 2.094 160 R HA -0.155 4.186 4.340 0.000 0.000 0.239 160 R C 2.427 178.725 176.300 -0.003 0.000 1.137 160 R CA 1.277 57.373 56.100 -0.007 0.000 0.943 160 R CB -0.849 29.447 30.300 -0.006 0.000 0.850 160 R HN 0.293 nan 8.270 nan 0.000 0.433 161 L N 0.288 121.511 121.223 -0.000 0.000 2.012 161 L HA -0.199 4.141 4.340 0.000 0.000 0.210 161 L C 2.798 179.672 176.870 0.007 0.000 1.073 161 L CA 1.583 56.426 54.840 0.005 0.000 0.748 161 L CB -0.772 41.293 42.059 0.010 0.000 0.891 161 L HN 0.208 nan 8.230 nan 0.000 0.431 162 A N 0.026 122.849 122.820 0.005 0.000 1.917 162 A HA -0.247 4.073 4.320 0.000 0.000 0.219 162 A C 2.532 180.114 177.584 -0.003 0.000 1.182 162 A CA 2.112 54.151 52.037 0.003 0.000 0.633 162 A CB -0.855 18.144 19.000 -0.002 0.000 0.819 162 A HN 0.438 nan 8.150 nan 0.000 0.448 163 A N -0.389 122.428 122.820 -0.005 0.000 1.898 163 A HA 0.189 4.509 4.320 0.000 0.000 0.216 163 A C 2.519 180.100 177.584 -0.005 0.000 1.181 163 A CA 2.111 54.143 52.037 -0.008 0.000 0.620 163 A CB -1.008 17.988 19.000 -0.008 0.000 0.819 163 A HN 1.078 nan 8.150 nan 0.000 0.442 164 A N 0.079 122.898 122.820 -0.002 0.000 1.898 164 A HA 0.397 4.717 4.320 0.000 0.000 0.216 164 A C 1.721 179.307 177.584 0.003 0.000 1.181 164 A CA 1.127 53.164 52.037 -0.000 0.000 0.620 164 A CB -1.246 17.754 19.000 0.001 0.000 0.819 164 A HN 1.243 nan 8.150 nan 0.000 0.442 165 A N -0.184 122.641 122.820 0.008 0.000 2.567 165 A HA 0.148 4.469 4.320 0.000 0.000 0.236 165 A C 0.771 178.360 177.584 0.009 0.000 1.088 165 A CA 0.735 52.781 52.037 0.016 0.000 0.776 165 A CB 0.078 19.094 19.000 0.026 0.000 1.033 165 A HN 0.498 nan 8.150 nan 0.000 0.513 166 D N -0.334 120.077 120.400 0.018 0.000 2.394 166 D HA 0.095 4.735 4.640 0.000 0.000 0.226 166 D C -0.030 176.271 176.300 0.002 0.000 0.990 166 D CA 0.856 54.863 54.000 0.011 0.000 0.902 166 D CB 0.456 41.269 40.800 0.022 0.000 1.038 166 D HN 0.723 nan 8.370 nan 0.000 0.499 167 E N 0.319 120.533 120.200 0.023 0.000 2.292 167 E HA 0.474 4.824 4.350 0.000 0.000 0.272 167 E C -1.329 175.287 176.600 0.026 0.000 0.881 167 E CA -0.553 55.845 56.400 -0.002 0.000 0.754 167 E CB 3.508 33.254 29.700 0.077 0.000 1.201 167 E HN -0.250 nan 8.360 nan 0.000 0.425 168 V N 2.300 122.153 119.914 -0.101 0.000 2.686 168 V HA 0.470 4.590 4.120 0.000 0.000 0.306 168 V C -1.375 174.617 176.094 -0.171 0.000 1.065 168 V CA -0.897 61.387 62.300 -0.026 0.000 0.894 168 V CB 1.105 32.919 31.823 -0.015 0.000 1.004 168 V HN 0.628 nan 8.190 nan 0.000 0.424 169 W N 4.420 125.729 121.300 0.014 0.000 2.761 169 W HA 0.820 5.480 4.660 0.000 0.000 0.340 169 W C -0.702 175.789 176.519 -0.047 0.000 1.072 169 W CA -0.717 56.617 57.345 -0.019 0.000 1.215 169 W CB 1.937 31.383 29.460 -0.023 0.000 1.420 169 W HN 0.481 nan 8.180 nan 0.000 0.519 170 L N 3.057 124.388 121.223 0.180 0.000 2.362 170 L HA 0.827 5.168 4.340 0.000 0.000 0.275 170 L C -1.338 175.559 176.870 0.045 0.000 0.998 170 L CA -0.756 54.135 54.840 0.085 0.000 0.820 170 L CB 1.446 43.529 42.059 0.040 0.000 1.270 170 L HN 0.210 nan 8.230 nan 0.000 0.415 171 V N 5.321 125.234 119.914 -0.001 0.000 2.435 171 V HA 0.689 4.809 4.120 0.000 0.000 0.290 171 V C -0.414 175.673 176.094 -0.013 0.000 1.030 171 V CA -0.509 61.757 62.300 -0.057 0.000 0.881 171 V CB 1.541 33.299 31.823 -0.108 0.000 0.983 171 V HN 0.696 nan 8.190 nan 0.000 0.445 172 V N 2.891 122.800 119.914 -0.009 0.000 2.569 172 V HA 0.605 4.725 4.120 0.000 0.000 0.301 172 V C 0.276 176.375 176.094 0.009 0.000 1.044 172 V CA 0.111 62.414 62.300 0.006 0.000 0.874 172 V CB 1.573 33.403 31.823 0.011 0.000 1.002 172 V HN 1.025 nan 8.190 nan 0.000 0.424 173 S N 4.538 120.245 115.700 0.012 0.000 3.581 173 S HA -0.160 4.311 4.470 0.000 0.000 0.354 173 S C 1.494 176.103 174.600 0.016 0.000 1.059 173 S CA 1.640 59.849 58.200 0.015 0.000 1.060 173 S CB -1.450 61.759 63.200 0.015 0.000 0.908 173 S HN 2.834 nan 8.310 nan 0.000 0.475 174 G N -0.343 108.465 108.800 0.014 0.000 2.184 174 G HA2 -0.285 3.676 3.960 0.000 0.000 0.264 174 G HA3 -0.285 3.676 3.960 0.000 0.000 0.264 174 G C -0.013 174.896 174.900 0.014 0.000 0.975 174 G CA 0.281 45.393 45.100 0.019 0.000 0.642 174 G HN 0.748 nan 8.290 nan 0.000 0.536 175 I N 2.087 122.660 120.570 0.004 0.000 2.291 175 I HA 0.453 4.623 4.170 0.000 0.000 0.290 175 I C 1.218 177.323 176.117 -0.020 0.000 1.050 175 I CA -0.470 60.838 61.300 0.013 0.000 1.245 175 I CB 0.356 38.375 38.000 0.032 0.000 1.405 175 I HN 0.120 nan 8.210 nan 0.000 0.478 176 G N 6.226 114.985 108.800 -0.069 0.000 2.354 176 G HA2 0.369 4.329 3.960 0.000 0.000 0.266 176 G HA3 0.369 4.329 3.960 0.000 0.000 0.266 176 G C -0.189 174.887 174.900 0.293 0.000 1.242 176 G CA -0.146 44.871 45.100 -0.139 0.000 0.923 176 G HN 0.419 nan 8.290 nan 0.000 0.476 177 V N 4.235 124.310 119.914 0.268 0.000 2.326 177 V HA 0.239 4.359 4.120 0.000 0.000 0.281 177 V C 0.524 176.615 176.094 -0.005 0.000 1.015 177 V CA -1.083 61.304 62.300 0.146 0.000 0.823 177 V CB 1.384 33.236 31.823 0.048 0.000 1.009 177 V HN 0.707 nan 8.190 nan 0.000 0.436 178 K N 5.058 125.236 120.400 -0.371 0.000 2.307 178 K HA 0.187 4.507 4.320 0.000 0.000 0.285 178 K C 1.141 177.483 176.600 -0.429 0.000 1.073 178 K CA -0.025 55.724 56.287 -0.897 0.000 0.996 178 K CB 0.383 32.190 32.500 -1.156 0.000 0.994 178 K HN 0.832 nan 8.250 nan 0.000 0.452 179 I N 0.712 121.097 120.570 -0.309 0.000 3.603 179 I HA 0.092 4.262 4.170 0.000 0.000 0.297 179 I C 0.499 176.514 176.117 -0.171 0.000 1.269 179 I CA 0.179 61.372 61.300 -0.178 0.000 1.361 179 I CB 0.027 37.968 38.000 -0.099 0.000 1.063 179 I HN 0.342 nan 8.210 nan 0.000 0.448 180 K N 0.000 120.264 120.400 -0.227 0.000 2.780 180 K HA 0.000 4.320 4.320 0.000 0.000 0.191 180 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 180 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543