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 1gu9_1_G DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIXGXNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALAT 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.155 176.117 0.063 0.000 1.063 3 I CA 0.000 61.358 61.300 0.097 0.000 1.566 3 I CB 0.000 38.106 38.000 0.177 0.000 1.214 4 E N 1.409 121.634 120.200 0.041 0.000 2.107 4 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 4 E C 1.755 178.365 176.600 0.016 0.000 0.982 4 E CA 1.151 57.567 56.400 0.027 0.000 0.809 4 E CB 0.006 29.716 29.700 0.017 0.000 0.756 4 E HN 0.464 nan 8.360 nan 0.000 0.459 5 K N 0.565 120.973 120.400 0.013 0.000 2.103 5 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 5 K C 2.169 178.774 176.600 0.007 0.000 1.052 5 K CA 0.387 56.678 56.287 0.006 0.000 0.945 5 K CB -0.023 32.479 32.500 0.003 0.000 0.722 5 K HN -0.029 nan 8.250 nan 0.000 0.443 6 L N 1.929 123.162 121.223 0.017 0.000 1.994 6 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 6 L C 1.865 178.740 176.870 0.008 0.000 1.071 6 L CA 1.888 56.738 54.840 0.016 0.000 0.745 6 L CB -0.391 41.688 42.059 0.032 0.000 0.892 6 L HN 0.062 nan 8.230 nan 0.000 0.431 7 K N -0.588 119.821 120.400 0.014 0.000 2.044 7 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 7 K C 1.937 178.532 176.600 -0.008 0.000 1.049 7 K CA 1.611 57.901 56.287 0.005 0.000 0.927 7 K CB -0.506 32.003 32.500 0.014 0.000 0.713 7 K HN 0.477 nan 8.250 nan 0.000 0.443 8 A N 0.696 123.512 122.820 -0.007 0.000 2.168 8 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 8 A C 2.064 179.633 177.584 -0.025 0.000 1.152 8 A CA 1.346 53.373 52.037 -0.016 0.000 0.716 8 A CB -0.362 18.632 19.000 -0.010 0.000 0.794 8 A HN 0.330 nan 8.150 nan 0.000 0.465 9 A N -0.613 122.194 122.820 -0.023 0.000 2.132 9 A HA 0.405 4.725 4.320 -0.000 0.000 0.213 9 A C 0.861 178.414 177.584 -0.050 0.000 1.154 9 A CA -0.219 51.800 52.037 -0.030 0.000 0.753 9 A CB -0.282 18.707 19.000 -0.017 0.000 0.826 9 A HN 0.415 nan 8.150 nan 0.000 0.469 10 L N 1.438 122.628 121.223 -0.055 0.000 2.490 10 L HA 0.147 4.486 4.340 -0.000 0.000 0.274 10 L C -2.053 174.723 176.870 -0.155 0.000 1.201 10 L CA -1.510 53.280 54.840 -0.085 0.000 0.869 10 L CB 0.085 42.106 42.059 -0.062 0.000 1.123 10 L HN 0.120 nan 8.230 nan 0.000 0.484 11 P HA -0.008 nan 4.420 nan 0.000 0.271 11 P C 0.318 177.330 177.300 -0.480 0.000 1.233 11 P CA -0.310 62.487 63.100 -0.505 0.000 0.789 11 P CB 0.661 31.739 31.700 -1.037 0.000 0.951 12 E N 0.767 120.706 120.200 -0.435 0.000 2.110 12 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 12 E C 1.044 177.542 176.600 -0.170 0.000 0.988 12 E CA 1.352 57.619 56.400 -0.223 0.000 0.804 12 E CB -0.775 28.858 29.700 -0.112 0.000 0.745 12 E HN 0.575 nan 8.360 nan 0.000 0.458 13 Y N -2.090 118.210 120.300 0.000 0.000 2.473 13 Y HA 0.518 5.068 4.550 -0.000 0.000 0.329 13 Y C 0.500 176.399 175.900 -0.001 0.000 1.207 13 Y CA 0.055 58.155 58.100 -0.000 0.000 1.266 13 Y CB -0.717 37.742 38.460 -0.001 0.000 1.091 13 Y HN 0.023 nan 8.280 nan 0.000 0.501 14 A N -0.121 122.689 122.820 -0.017 0.000 2.568 14 A HA 0.252 4.572 4.320 -0.000 0.000 0.287 14 A C 1.622 179.201 177.584 -0.008 0.000 0.967 14 A CA -0.494 51.559 52.037 0.026 0.000 1.004 14 A CB -0.152 18.843 19.000 -0.008 0.000 1.233 14 A HN 0.332 nan 8.150 nan 0.000 0.513 15 K N 0.611 121.007 120.400 -0.007 0.000 2.074 15 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 15 K C 1.122 177.722 176.600 0.000 0.000 1.048 15 K CA 2.018 58.300 56.287 -0.010 0.000 0.926 15 K CB -0.062 32.436 32.500 -0.003 0.000 0.713 15 K HN 0.543 nan 8.250 nan 0.000 0.444 16 D N 0.590 120.997 120.400 0.012 0.000 2.116 16 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 16 D C 1.972 178.275 176.300 0.004 0.000 0.998 16 D CA 1.467 55.473 54.000 0.011 0.000 0.836 16 D CB -0.141 40.669 40.800 0.017 0.000 0.951 16 D HN 0.314 nan 8.370 nan 0.000 0.449 17 I N 1.075 121.649 120.570 0.006 0.000 2.142 17 I HA -0.271 3.898 4.170 -0.000 0.000 0.240 17 I C 2.619 178.732 176.117 -0.008 0.000 1.078 17 I CA 1.089 62.388 61.300 -0.001 0.000 1.343 17 I CB -0.250 37.753 38.000 0.006 0.000 1.046 17 I HN -0.054 nan 8.210 nan 0.000 0.405 18 K N 0.890 121.284 120.400 -0.010 0.000 2.044 18 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 18 K C 2.135 178.731 176.600 -0.006 0.000 1.049 18 K CA 1.598 57.879 56.287 -0.011 0.000 0.927 18 K CB -0.006 32.484 32.500 -0.017 0.000 0.713 18 K HN 0.114 nan 8.250 nan 0.000 0.443 19 L N 1.862 123.082 121.223 -0.005 0.000 2.046 19 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 19 L C 2.003 178.870 176.870 -0.006 0.000 1.077 19 L CA 1.587 56.426 54.840 -0.002 0.000 0.747 19 L CB -1.674 40.386 42.059 0.001 0.000 0.896 19 L HN 0.306 nan 8.230 nan 0.000 0.432 20 N N -0.265 118.428 118.700 -0.011 0.000 2.223 20 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 20 N C 1.988 177.479 175.510 -0.031 0.000 1.016 20 N CA 0.796 53.834 53.050 -0.021 0.000 0.863 20 N CB -0.163 38.309 38.487 -0.024 0.000 0.983 20 N HN 0.297 nan 8.380 nan 0.000 0.429 21 L N 0.756 121.964 121.223 -0.026 0.000 2.027 21 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 21 L C 1.912 178.771 176.870 -0.018 0.000 1.074 21 L CA 1.103 55.925 54.840 -0.030 0.000 0.745 21 L CB -0.310 41.740 42.059 -0.015 0.000 0.898 21 L HN 0.076 nan 8.230 nan 0.000 0.433 22 S N -0.643 115.056 115.700 -0.002 0.000 2.370 22 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 22 S C 2.084 176.687 174.600 0.005 0.000 1.033 22 S CA 1.660 59.867 58.200 0.013 0.000 1.011 22 S CB -0.216 62.992 63.200 0.013 0.000 0.852 22 S HN 0.560 nan 8.310 nan 0.000 0.457 23 S N 1.064 116.760 115.700 -0.008 0.000 2.345 23 S HA -0.034 4.436 4.470 -0.000 0.000 0.219 23 S C 1.843 176.423 174.600 -0.033 0.000 1.031 23 S CA 0.816 59.009 58.200 -0.012 0.000 0.984 23 S CB -0.402 62.791 63.200 -0.011 0.000 0.874 23 S HN 0.344 nan 8.310 nan 0.000 0.451 24 I N 1.778 122.312 120.570 -0.060 0.000 2.423 24 I HA -0.045 4.124 4.170 -0.000 0.000 0.254 24 I C 1.850 177.877 176.117 -0.150 0.000 1.151 24 I CA 1.471 62.709 61.300 -0.104 0.000 1.421 24 I CB -0.596 37.327 38.000 -0.129 0.000 1.079 24 I HN 0.323 nan 8.210 nan 0.000 0.431 25 T N -0.286 114.197 114.554 -0.119 0.000 3.418 25 T HA 0.190 4.540 4.350 -0.000 0.000 0.239 25 T C 1.189 175.896 174.700 0.012 0.000 0.905 25 T CA 0.125 62.163 62.100 -0.102 0.000 0.929 25 T CB -0.690 68.199 68.868 0.035 0.000 1.121 25 T HN 0.374 nan 8.240 nan 0.000 0.608 26 R N -0.256 120.231 120.500 -0.022 0.000 2.688 26 R HA 0.290 4.630 4.340 -0.000 0.000 0.236 26 R C 0.540 176.838 176.300 -0.003 0.000 0.981 26 R CA 0.073 56.179 56.100 0.011 0.000 1.139 26 R CB 0.152 30.461 30.300 0.014 0.000 1.677 26 R HN 0.320 nan 8.270 nan 0.000 0.554 27 S N -0.408 115.273 115.700 -0.032 0.000 2.571 27 S HA -0.070 4.400 4.470 -0.000 0.000 0.298 27 S C 0.766 175.360 174.600 -0.009 0.000 1.280 27 S CA 0.930 59.115 58.200 -0.025 0.000 1.052 27 S CB 0.832 64.002 63.200 -0.050 0.000 0.799 27 S HN 0.282 nan 8.310 nan 0.000 0.501 28 S N 2.909 118.611 115.700 0.004 0.000 2.629 28 S HA 0.173 4.643 4.470 -0.000 0.000 0.236 28 S C 1.224 175.831 174.600 0.012 0.000 1.010 28 S CA 0.047 58.254 58.200 0.012 0.000 0.981 28 S CB -0.068 63.142 63.200 0.017 0.000 0.919 28 S HN 0.593 nan 8.310 nan 0.000 0.514 29 V N 1.638 121.557 119.914 0.008 0.000 2.427 29 V HA 0.150 4.270 4.120 -0.000 0.000 0.248 29 V C 0.802 176.900 176.094 0.008 0.000 1.051 29 V CA 1.241 63.549 62.300 0.013 0.000 1.048 29 V CB -0.459 31.378 31.823 0.023 0.000 0.666 29 V HN 0.426 nan 8.190 nan 0.000 0.456 30 L N 0.226 121.451 121.223 0.003 0.000 2.341 30 L HA 0.491 4.831 4.340 -0.000 0.000 0.267 30 L C -0.369 176.514 176.870 0.023 0.000 1.009 30 L CA -1.056 53.790 54.840 0.009 0.000 0.819 30 L CB 1.682 43.745 42.059 0.007 0.000 1.323 30 L HN 0.199 nan 8.230 nan 0.000 0.425 31 D N -0.562 119.863 120.400 0.041 0.000 2.384 31 D HA 0.029 4.669 4.640 -0.000 0.000 0.244 31 D C 0.419 176.777 176.300 0.097 0.000 1.251 31 D CA -0.361 53.678 54.000 0.064 0.000 0.961 31 D CB 0.597 41.438 40.800 0.068 0.000 1.116 31 D HN 0.470 nan 8.370 nan 0.000 0.484 32 Q N -0.997 118.883 119.800 0.135 0.000 2.378 32 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 32 Q C 1.565 177.759 176.000 0.322 0.000 0.954 32 Q CA 0.679 56.617 55.803 0.224 0.000 0.901 32 Q CB 0.012 28.863 28.738 0.188 0.000 0.981 32 Q HN 0.716 nan 8.270 nan 0.000 0.483 33 E N 1.183 121.545 120.200 0.270 0.000 2.076 33 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 33 E C 1.898 178.776 176.600 0.462 0.000 0.979 33 E CA 0.563 57.167 56.400 0.340 0.000 0.807 33 E CB 0.210 30.077 29.700 0.278 0.000 0.761 33 E HN 0.289 nan 8.360 nan 0.000 0.454 34 Q N 0.204 120.201 119.800 0.328 0.000 2.002 34 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 34 Q C 2.396 178.625 176.000 0.382 0.000 0.988 34 Q CA 1.638 57.638 55.803 0.329 0.000 0.843 34 Q CB -0.140 28.668 28.738 0.117 0.000 0.908 34 Q HN 0.292 nan 8.270 nan 0.000 0.420 35 L N -0.528 120.787 121.223 0.153 0.000 1.976 35 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 35 L C 1.698 178.434 176.870 -0.222 0.000 1.071 35 L CA 1.933 56.731 54.840 -0.069 0.000 0.746 35 L CB -0.668 41.272 42.059 -0.198 0.000 0.890 35 L HN 0.318 nan 8.230 nan 0.000 0.432 36 W N -0.320 120.984 121.300 0.006 0.000 2.519 36 W HA 0.095 4.754 4.660 -0.001 0.000 0.266 36 W C 2.389 178.805 176.519 -0.171 0.000 1.253 36 W CA 0.964 58.277 57.345 -0.054 0.000 1.274 36 W CB -0.728 28.727 29.460 -0.009 0.000 1.114 36 W HN 0.307 nan 8.180 nan 0.000 0.596 37 G N -0.809 107.946 108.800 -0.074 0.000 2.421 37 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 37 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 37 G C 1.467 175.728 174.900 -1.064 0.000 1.143 37 G CA 1.503 46.058 45.100 -0.908 0.000 0.784 37 G HN 0.141 nan 8.290 nan 0.000 0.541 38 T N 1.430 115.801 114.554 -0.305 0.000 2.701 38 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 38 T C 2.449 177.041 174.700 -0.180 0.000 1.040 38 T CA 0.855 62.911 62.100 -0.072 0.000 1.147 38 T CB -0.245 68.697 68.868 0.123 0.000 0.865 38 T HN 0.135 nan 8.240 nan 0.000 0.426 39 L N 0.482 121.572 121.223 -0.221 0.000 2.079 39 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 39 L C 2.404 179.193 176.870 -0.136 0.000 1.081 39 L CA 0.783 55.497 54.840 -0.210 0.000 0.752 39 L CB -0.516 41.329 42.059 -0.357 0.000 0.896 39 L HN 0.211 nan 8.230 nan 0.000 0.433 40 L N -0.096 121.038 121.223 -0.149 0.000 2.044 40 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 40 L C 2.623 179.395 176.870 -0.163 0.000 1.075 40 L CA 1.920 56.684 54.840 -0.125 0.000 0.747 40 L CB -0.686 41.283 42.059 -0.150 0.000 0.903 40 L HN 0.117 nan 8.230 nan 0.000 0.435 41 A N -1.486 121.180 122.820 -0.258 0.000 1.933 41 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 41 A C 2.387 179.906 177.584 -0.109 0.000 1.175 41 A CA 1.941 53.867 52.037 -0.186 0.000 0.628 41 A CB -0.881 17.996 19.000 -0.204 0.000 0.814 41 A HN 0.523 nan 8.150 nan 0.000 0.444 42 S N -0.265 115.371 115.700 -0.107 0.000 2.355 42 S HA -0.018 4.451 4.470 -0.000 0.000 0.222 42 S C 2.346 176.910 174.600 -0.061 0.000 1.031 42 S CA 1.138 59.291 58.200 -0.078 0.000 0.993 42 S CB -0.460 62.690 63.200 -0.083 0.000 0.859 42 S HN 0.800 nan 8.310 nan 0.000 0.453 43 A N 1.671 124.456 122.820 -0.059 0.000 1.908 43 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 43 A C 2.349 179.916 177.584 -0.029 0.000 1.181 43 A CA 1.825 53.841 52.037 -0.035 0.000 0.627 43 A CB -1.157 17.830 19.000 -0.021 0.000 0.818 43 A HN 0.514 nan 8.150 nan 0.000 0.445 44 A N -0.042 122.755 122.820 -0.037 0.000 1.865 44 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 44 A C 2.529 180.100 177.584 -0.020 0.000 1.191 44 A CA 2.360 54.381 52.037 -0.025 0.000 0.623 44 A CB -1.179 17.802 19.000 -0.032 0.000 0.826 44 A HN 1.189 nan 8.150 nan 0.000 0.444 45 A N -0.375 122.428 122.820 -0.029 0.000 2.019 45 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 45 A C 2.312 179.884 177.584 -0.019 0.000 1.164 45 A CA 2.389 54.412 52.037 -0.023 0.000 0.644 45 A CB -1.364 17.616 19.000 -0.034 0.000 0.805 45 A HN 0.846 nan 8.150 nan 0.000 0.449 46 T N -5.123 109.418 114.554 -0.021 0.000 3.035 46 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 46 T C 1.120 175.815 174.700 -0.008 0.000 1.109 46 T CA 1.041 63.132 62.100 -0.016 0.000 1.119 46 T CB -0.141 68.718 68.868 -0.016 0.000 0.900 46 T HN 0.365 nan 8.240 nan 0.000 0.503 47 R N 0.386 120.882 120.500 -0.006 0.000 3.994 47 R HA -0.140 4.200 4.340 -0.000 0.000 0.403 47 R C -0.315 175.986 176.300 0.000 0.000 1.126 47 R CA 0.830 56.929 56.100 -0.001 0.000 1.143 47 R CB -2.932 27.368 30.300 0.001 0.000 1.695 47 R HN 0.775 nan 8.270 nan 0.000 0.555 48 N N 0.799 119.498 118.700 -0.001 0.000 2.406 48 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 48 N C -1.065 174.446 175.510 0.002 0.000 1.069 48 N CA -1.441 51.610 53.050 0.002 0.000 0.947 48 N CB 1.032 39.520 38.487 0.002 0.000 1.111 48 N HN -0.125 nan 8.380 nan 0.000 0.497 49 P HA -0.261 nan 4.420 nan 0.000 0.215 49 P C 0.939 178.242 177.300 0.005 0.000 1.153 49 P CA 1.308 64.411 63.100 0.005 0.000 0.853 49 P CB 0.267 31.970 31.700 0.005 0.000 0.788 50 Q N 0.089 119.892 119.800 0.006 0.000 2.079 50 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 50 Q C 2.141 178.147 176.000 0.009 0.000 0.974 50 Q CA 1.459 57.266 55.803 0.007 0.000 0.840 50 Q CB -0.307 28.434 28.738 0.006 0.000 0.898 50 Q HN 0.011 nan 8.270 nan 0.000 0.430 51 V N 1.408 121.327 119.914 0.008 0.000 2.427 51 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 51 V C 2.341 178.444 176.094 0.014 0.000 1.051 51 V CA 1.489 63.796 62.300 0.011 0.000 1.048 51 V CB -0.592 31.233 31.823 0.004 0.000 0.666 51 V HN 0.466 nan 8.190 nan 0.000 0.456 52 L N 0.059 121.287 121.223 0.008 0.000 2.017 52 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 52 L C 2.609 179.486 176.870 0.012 0.000 1.073 52 L CA 1.919 56.763 54.840 0.006 0.000 0.745 52 L CB -0.547 41.513 42.059 0.002 0.000 0.894 52 L HN 0.365 nan 8.230 nan 0.000 0.432 53 A N -0.409 122.417 122.820 0.010 0.000 1.877 53 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 53 A C 1.911 179.503 177.584 0.013 0.000 1.186 53 A CA 2.043 54.085 52.037 0.009 0.000 0.620 53 A CB -0.678 18.326 19.000 0.006 0.000 0.822 53 A HN 0.478 nan 8.150 nan 0.000 0.443 54 D N -0.265 120.147 120.400 0.020 0.000 2.117 54 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 54 D C 1.897 178.231 176.300 0.057 0.000 0.982 54 D CA 0.910 54.928 54.000 0.030 0.000 0.828 54 D CB -0.183 40.637 40.800 0.033 0.000 0.967 54 D HN 0.288 nan 8.370 nan 0.000 0.464 55 I N 0.908 121.527 120.570 0.081 0.000 2.252 55 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 55 I C 2.533 178.725 176.117 0.124 0.000 1.102 55 I CA 0.927 62.322 61.300 0.158 0.000 1.385 55 I CB -1.482 36.596 38.000 0.130 0.000 1.064 55 I HN -0.041 nan 8.210 nan 0.000 0.414 56 G N 0.667 109.499 108.800 0.052 0.000 2.440 56 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 56 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 56 G C 1.852 176.741 174.900 -0.019 0.000 1.154 56 G CA 1.039 46.147 45.100 0.014 0.000 0.767 56 G HN 0.482 nan 8.290 nan 0.000 0.552 57 A N 0.739 123.546 122.820 -0.021 0.000 1.902 57 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 57 A C 2.183 179.700 177.584 -0.111 0.000 1.181 57 A CA 2.182 54.185 52.037 -0.056 0.000 0.623 57 A CB -0.426 18.550 19.000 -0.039 0.000 0.818 57 A HN 0.395 nan 8.150 nan 0.000 0.443 58 E N 0.181 120.319 120.200 -0.104 0.000 2.153 58 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 58 E C 1.810 178.128 176.600 -0.469 0.000 0.988 58 E CA 1.271 57.516 56.400 -0.259 0.000 0.811 58 E CB -0.370 29.223 29.700 -0.179 0.000 0.746 58 E HN 0.488 nan 8.360 nan 0.000 0.466 59 A N -0.214 122.462 122.820 -0.241 0.000 2.168 59 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 59 A C 2.236 179.694 177.584 -0.211 0.000 1.152 59 A CA 1.599 53.535 52.037 -0.167 0.000 0.716 59 A CB -1.023 18.040 19.000 0.104 0.000 0.794 59 A HN 0.466 nan 8.150 nan 0.000 0.465 60 T N -2.313 112.103 114.554 -0.229 0.000 2.788 60 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 60 T C 1.171 175.691 174.700 -0.300 0.000 1.044 60 T CA 1.574 63.550 62.100 -0.206 0.000 1.139 60 T CB -0.438 68.331 68.868 -0.164 0.000 0.867 60 T HN 0.284 nan 8.240 nan 0.000 0.454 61 D N 0.719 120.810 120.400 -0.516 0.000 2.378 61 D HA -0.000 4.640 4.640 -0.000 0.000 0.227 61 D C 1.327 177.073 176.300 -0.923 0.000 1.012 61 D CA 0.630 54.200 54.000 -0.718 0.000 0.905 61 D CB -0.033 40.226 40.800 -0.901 0.000 0.895 61 D HN 0.669 nan 8.370 nan 0.000 0.532 62 H N -1.948 116.979 119.070 -0.238 0.000 3.734 62 H HA 0.229 4.785 4.556 -0.000 0.000 0.253 62 H C 0.392 175.708 175.328 -0.019 0.000 1.072 62 H CA -0.064 55.901 56.048 -0.139 0.000 1.147 62 H CB 1.388 31.005 29.762 -0.242 0.000 1.495 62 H HN -0.004 nan 8.280 nan 0.000 0.588 63 L N 2.573 123.823 121.223 0.044 0.000 2.317 63 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 63 L C 0.737 177.604 176.870 -0.006 0.000 1.024 63 L CA -0.786 54.084 54.840 0.050 0.000 0.810 63 L CB 1.968 44.037 42.059 0.016 0.000 1.240 63 L HN 0.069 nan 8.230 nan 0.000 0.427 64 S N 1.495 117.209 115.700 0.023 0.000 2.634 64 S HA 0.366 4.836 4.470 -0.000 0.000 0.261 64 S C 1.176 175.745 174.600 -0.051 0.000 1.271 64 S CA -0.037 58.164 58.200 0.001 0.000 0.985 64 S CB 1.523 64.747 63.200 0.039 0.000 0.968 64 S HN 0.708 nan 8.310 nan 0.000 0.568 65 A N 1.395 124.182 122.820 -0.055 0.000 1.883 65 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 65 A C 2.434 179.924 177.584 -0.155 0.000 1.186 65 A CA 2.021 53.977 52.037 -0.136 0.000 0.624 65 A CB -1.789 17.226 19.000 0.025 0.000 0.822 65 A HN 1.407 nan 8.150 nan 0.000 0.444 66 A N -0.419 122.424 122.820 0.038 0.000 1.972 66 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 66 A C 2.452 180.117 177.584 0.135 0.000 1.169 66 A CA 2.060 54.169 52.037 0.121 0.000 0.635 66 A CB -0.884 18.187 19.000 0.118 0.000 0.810 66 A HN 1.011 nan 8.150 nan 0.000 0.446 67 A N -0.104 122.784 122.820 0.112 0.000 1.841 67 A HA -0.136 4.183 4.320 -0.000 0.000 0.214 67 A C 2.257 179.873 177.584 0.054 0.000 1.195 67 A CA 1.630 53.799 52.037 0.219 0.000 0.611 67 A CB -0.599 18.532 19.000 0.220 0.000 0.835 67 A HN 0.537 nan 8.150 nan 0.000 0.443 68 R N -1.097 119.331 120.500 -0.120 0.000 2.096 68 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 68 R C 2.047 178.257 176.300 -0.149 0.000 1.139 68 R CA 2.108 58.071 56.100 -0.227 0.000 0.952 68 R CB -0.543 29.556 30.300 -0.334 0.000 0.854 68 R HN 0.669 nan 8.270 nan 0.000 0.436 69 H N -0.277 118.824 119.070 0.053 0.000 2.389 69 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 69 H C 1.965 177.377 175.328 0.139 0.000 1.081 69 H CA 1.336 57.428 56.048 0.073 0.000 1.345 69 H CB -0.369 29.434 29.762 0.068 0.000 1.393 69 H HN 0.419 nan 8.280 nan 0.000 0.520 70 A N 1.101 124.111 122.820 0.317 0.000 1.969 70 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 70 A C 2.666 180.550 177.584 0.501 0.000 1.169 70 A CA 1.457 53.787 52.037 0.488 0.000 0.635 70 A CB -0.655 18.716 19.000 0.618 0.000 0.810 70 A HN 0.419 nan 8.150 nan 0.000 0.445 71 A N 0.043 122.944 122.820 0.135 0.000 1.855 71 A HA -0.026 4.293 4.320 -0.000 0.000 0.215 71 A C 2.124 179.667 177.584 -0.068 0.000 1.191 71 A CA 1.465 53.353 52.037 -0.249 0.000 0.613 71 A CB -0.660 17.870 19.000 -0.783 0.000 0.829 71 A HN 0.460 nan 8.150 nan 0.000 0.442 72 L N -0.641 120.577 121.223 -0.009 0.000 2.131 72 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 72 L C 2.707 179.637 176.870 0.100 0.000 1.092 72 L CA 0.968 55.829 54.840 0.035 0.000 0.759 72 L CB -0.723 41.378 42.059 0.070 0.000 0.903 72 L HN 0.500 nan 8.230 nan 0.000 0.435 73 G N -0.527 108.387 108.800 0.191 0.000 2.448 73 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 73 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 73 G C 1.779 176.853 174.900 0.291 0.000 1.135 73 G CA 0.683 45.929 45.100 0.243 0.000 0.784 73 G HN 0.436 nan 8.290 nan 0.000 0.543 74 A N 1.281 124.245 122.820 0.240 0.000 1.898 74 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 74 A C 2.801 180.376 177.584 -0.016 0.000 1.181 74 A CA 2.066 54.068 52.037 -0.059 0.000 0.620 74 A CB -0.753 18.024 19.000 -0.371 0.000 0.819 74 A HN 0.661 nan 8.150 nan 0.000 0.442 75 A N -0.052 122.768 122.820 0.001 0.000 1.877 75 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 75 A C 2.520 180.125 177.584 0.036 0.000 1.186 75 A CA 2.196 54.233 52.037 0.000 0.000 0.620 75 A CB -1.068 17.925 19.000 -0.012 0.000 0.822 75 A HN 1.018 nan 8.150 nan 0.000 0.443 76 A N 0.448 123.305 122.820 0.062 0.000 1.858 76 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 76 A C 1.450 179.086 177.584 0.086 0.000 1.190 76 A CA 1.204 53.282 52.037 0.069 0.000 0.617 76 A CB -1.176 17.869 19.000 0.075 0.000 0.827 76 A HN 0.935 nan 8.150 nan 0.000 0.443 82 N N 0.818 119.634 118.700 0.193 0.000 2.381 82 N HA 0.006 4.746 4.740 -0.000 0.000 0.182 82 N C 1.457 177.003 175.510 0.060 0.000 1.025 82 N CA 0.799 53.929 53.050 0.132 0.000 0.888 82 N CB 0.186 38.726 38.487 0.089 0.000 0.965 82 N HN 0.122 nan 8.380 nan 0.000 0.438 83 V N 0.044 119.991 119.914 0.055 0.000 2.426 83 V HA -0.054 4.066 4.120 -0.000 0.000 0.242 83 V C 1.845 177.911 176.094 -0.046 0.000 1.036 83 V CA 0.688 62.993 62.300 0.008 0.000 1.044 83 V CB -0.549 31.291 31.823 0.030 0.000 0.688 83 V HN 0.100 nan 8.190 nan 0.000 0.462 84 F N 0.599 120.445 119.950 -0.173 0.000 2.051 84 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 84 F C 2.303 177.872 175.800 -0.385 0.000 1.122 84 F CA 1.873 59.687 58.000 -0.310 0.000 1.201 84 F CB -0.518 38.209 39.000 -0.456 0.000 0.978 84 F HN 0.164 nan 8.300 nan 0.000 0.472 85 Y N 0.287 120.435 120.300 -0.253 0.000 2.242 85 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 85 Y C 2.761 178.341 175.900 -0.533 0.000 1.137 85 Y CA 1.757 59.546 58.100 -0.518 0.000 1.181 85 Y CB -0.956 37.202 38.460 -0.504 0.000 0.989 85 Y HN 0.049 nan 8.280 nan 0.000 0.527 86 R N 0.200 120.537 120.500 -0.272 0.000 2.081 86 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 86 R C 2.508 178.346 176.300 -0.770 0.000 1.131 86 R CA 1.517 57.312 56.100 -0.507 0.000 0.960 86 R CB -0.833 29.233 30.300 -0.390 0.000 0.856 86 R HN 0.425 nan 8.270 nan 0.000 0.436 87 G N 0.433 108.930 108.800 -0.506 0.000 2.446 87 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 87 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 87 G C 1.542 176.206 174.900 -0.393 0.000 1.168 87 G CA 0.749 45.621 45.100 -0.379 0.000 0.771 87 G HN 0.315 nan 8.290 nan 0.000 0.551 88 R N 0.031 120.215 120.500 -0.527 0.000 2.081 88 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 88 R C 2.849 179.019 176.300 -0.217 0.000 1.131 88 R CA 1.344 57.196 56.100 -0.414 0.000 0.960 88 R CB -0.615 29.369 30.300 -0.527 0.000 0.856 88 R HN 0.353 nan 8.270 nan 0.000 0.436 89 G N -0.268 108.376 108.800 -0.261 0.000 2.432 89 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 89 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 89 G C 0.963 175.865 174.900 0.003 0.000 1.135 89 G CA 0.430 45.452 45.100 -0.129 0.000 0.767 89 G HN 0.233 nan 8.290 nan 0.000 0.550 90 F N 0.411 120.331 119.950 -0.049 0.000 2.456 90 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 90 F C 2.111 177.889 175.800 -0.037 0.000 1.104 90 F CA -0.243 57.734 58.000 -0.039 0.000 1.435 90 F CB -0.252 38.715 39.000 -0.055 0.000 1.078 90 F HN 0.039 nan 8.300 nan 0.000 0.546 91 L N 0.198 121.492 121.223 0.118 0.000 2.672 91 L HA 0.071 4.411 4.340 -0.000 0.000 0.236 91 L C 0.235 177.180 176.870 0.125 0.000 1.186 91 L CA 0.197 55.087 54.840 0.083 0.000 0.977 91 L CB -1.084 40.952 42.059 -0.038 0.000 1.203 91 L HN 0.195 nan 8.230 nan 0.000 0.448 92 E N -0.286 119.981 120.200 0.112 0.000 2.440 92 E HA -0.289 4.061 4.350 -0.000 0.000 0.246 92 E C 1.251 177.906 176.600 0.093 0.000 1.165 92 E CA 0.241 56.699 56.400 0.098 0.000 0.726 92 E CB -1.778 27.974 29.700 0.085 0.000 1.271 92 E HN 0.727 nan 8.360 nan 0.000 0.397 93 G N 0.018 108.875 108.800 0.096 0.000 2.196 93 G HA2 -0.448 3.511 3.960 -0.000 0.000 0.268 93 G HA3 -0.448 3.511 3.960 -0.000 0.000 0.268 93 G C 0.836 175.798 174.900 0.104 0.000 0.975 93 G CA 0.870 46.026 45.100 0.093 0.000 0.648 93 G HN 0.436 nan 8.290 nan 0.000 0.538 94 R N -1.271 119.315 120.500 0.143 0.000 2.285 94 R HA 0.106 4.446 4.340 -0.000 0.000 0.213 94 R C 1.285 177.584 176.300 -0.002 0.000 1.068 94 R CA 1.234 57.388 56.100 0.089 0.000 1.004 94 R CB -0.126 30.244 30.300 0.117 0.000 0.873 94 R HN 0.547 nan 8.270 nan 0.000 0.467 95 Y N -0.786 119.513 120.300 -0.001 0.000 2.557 95 Y HA 0.142 4.692 4.550 -0.000 0.000 0.247 95 Y C 0.745 176.655 175.900 0.016 0.000 1.164 95 Y CA -0.634 57.467 58.100 0.001 0.000 1.218 95 Y CB 0.481 38.926 38.460 -0.025 0.000 1.210 95 Y HN -0.068 nan 8.280 nan 0.000 0.529 96 D N 0.413 120.893 120.400 0.133 0.000 2.309 96 D HA -0.163 4.477 4.640 -0.000 0.000 0.212 96 D C 1.708 178.066 176.300 0.097 0.000 0.968 96 D CA 1.447 55.516 54.000 0.115 0.000 0.882 96 D CB -0.088 40.771 40.800 0.099 0.000 0.918 96 D HN 0.540 nan 8.370 nan 0.000 0.503 97 D N 0.418 120.854 120.400 0.060 0.000 2.162 97 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 97 D C 2.044 178.375 176.300 0.053 0.000 0.967 97 D CA 0.198 54.224 54.000 0.042 0.000 0.840 97 D CB -0.686 40.117 40.800 0.005 0.000 0.972 97 D HN 0.245 nan 8.370 nan 0.000 0.482 98 L N -0.320 120.940 121.223 0.062 0.000 2.447 98 L HA -0.092 4.248 4.340 -0.000 0.000 0.225 98 L C 0.583 177.514 176.870 0.101 0.000 1.148 98 L CA 0.314 55.201 54.840 0.078 0.000 0.808 98 L CB -0.456 41.669 42.059 0.110 0.000 0.928 98 L HN -0.030 nan 8.230 nan 0.000 0.448 99 R N -1.672 118.902 120.500 0.123 0.000 3.672 99 R HA -0.212 4.127 4.340 -0.000 0.000 0.560 99 R C -2.038 174.343 176.300 0.134 0.000 0.241 99 R CA 0.972 57.145 56.100 0.123 0.000 1.736 99 R CB -1.966 28.379 30.300 0.074 0.000 0.986 99 R HN 0.014 nan 8.270 nan 0.000 0.574 100 P HA 0.198 nan 4.420 nan 0.000 0.266 100 P C 0.245 177.472 177.300 -0.121 0.000 1.087 100 P CA 1.239 64.298 63.100 -0.068 0.000 1.066 100 P CB 0.655 32.139 31.700 -0.361 0.000 1.154 101 G N 0.284 109.031 108.800 -0.089 0.000 2.147 101 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 101 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 101 G C -0.245 174.587 174.900 -0.113 0.000 1.005 101 G CA -0.108 44.948 45.100 -0.074 0.000 0.713 101 G HN 0.254 nan 8.290 nan 0.000 0.515 102 L N 0.247 121.361 121.223 -0.180 0.000 2.264 102 L HA 0.569 4.908 4.340 -0.000 0.000 0.289 102 L C 0.938 177.745 176.870 -0.105 0.000 1.044 102 L CA -1.162 53.561 54.840 -0.194 0.000 0.807 102 L CB 1.008 42.847 42.059 -0.365 0.000 1.192 102 L HN -0.012 nan 8.230 nan 0.000 0.425 103 R N 4.373 124.832 120.500 -0.068 0.000 2.543 103 R HA 0.328 4.668 4.340 -0.000 0.000 0.277 103 R C 0.245 176.537 176.300 -0.014 0.000 1.074 103 R CA 0.264 56.345 56.100 -0.032 0.000 1.076 103 R CB 0.508 30.794 30.300 -0.024 0.000 0.993 103 R HN 0.700 nan 8.270 nan 0.000 0.459 104 M N 0.205 119.811 119.600 0.009 0.000 5.272 104 M HA 0.251 4.731 4.480 -0.000 0.000 0.628 104 M C -0.760 175.558 176.300 0.029 0.000 2.313 104 M CA -0.084 55.241 55.300 0.041 0.000 0.393 104 M CB 0.307 32.958 32.600 0.084 0.000 1.463 104 M HN 0.406 nan 8.290 nan 0.000 0.672 105 N N 1.294 119.996 118.700 0.003 0.000 2.258 105 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 105 N C 1.686 177.161 175.510 -0.059 0.000 1.012 105 N CA 1.389 54.427 53.050 -0.020 0.000 0.870 105 N CB 0.119 38.593 38.487 -0.021 0.000 0.977 105 N HN 0.610 nan 8.380 nan 0.000 0.434 106 I N 0.923 121.453 120.570 -0.067 0.000 2.567 106 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 106 I C 1.607 177.486 176.117 -0.396 0.000 1.184 106 I CA 0.925 62.117 61.300 -0.181 0.000 1.451 106 I CB 0.085 38.020 38.000 -0.108 0.000 1.089 106 I HN 0.155 nan 8.210 nan 0.000 0.441 107 I N 0.750 121.200 120.570 -0.200 0.000 2.252 107 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 107 I C 2.691 178.706 176.117 -0.169 0.000 1.102 107 I CA 1.277 62.475 61.300 -0.170 0.000 1.385 107 I CB -0.583 37.510 38.000 0.154 0.000 1.064 107 I HN 0.226 nan 8.210 nan 0.000 0.414 108 A N 0.773 123.537 122.820 -0.093 0.000 1.929 108 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 108 A C 0.822 178.343 177.584 -0.106 0.000 1.176 108 A CA 1.254 53.249 52.037 -0.070 0.000 0.628 108 A CB -0.535 18.445 19.000 -0.033 0.000 0.816 108 A HN 0.485 nan 8.150 nan 0.000 0.444 109 N N -0.155 118.462 118.700 -0.138 0.000 2.990 109 N HA 0.247 4.987 4.740 -0.000 0.000 0.288 109 N C -2.240 173.159 175.510 -0.185 0.000 1.624 109 N CA -1.241 51.734 53.050 -0.124 0.000 0.961 109 N CB 1.187 39.628 38.487 -0.076 0.000 1.259 109 N HN 0.264 nan 8.380 nan 0.000 0.489 110 P HA 0.000 nan 4.420 nan 0.000 0.221 110 P C 0.916 178.161 177.300 -0.093 0.000 1.150 110 P CA 1.117 64.012 63.100 -0.341 0.000 0.800 110 P CB 0.353 31.774 31.700 -0.464 0.000 0.787 111 G N 0.178 108.950 108.800 -0.047 0.000 2.157 111 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 111 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 111 G C 0.053 174.983 174.900 0.051 0.000 0.979 111 G CA 0.292 45.402 45.100 0.015 0.000 0.650 111 G HN 0.544 nan 8.290 nan 0.000 0.529 112 I N -3.594 117.003 120.570 0.045 0.000 3.181 112 I HA 0.743 4.913 4.170 -0.000 0.000 0.311 112 I C -2.505 173.620 176.117 0.014 0.000 1.287 112 I CA -3.382 57.957 61.300 0.065 0.000 0.958 112 I CB 0.933 39.024 38.000 0.152 0.000 1.294 112 I HN -0.096 nan 8.210 nan 0.000 0.467 113 P HA -0.003 nan 4.420 nan 0.000 0.258 113 P C 0.133 177.396 177.300 -0.062 0.000 1.172 113 P CA 0.135 63.214 63.100 -0.035 0.000 0.762 113 P CB 0.737 32.413 31.700 -0.040 0.000 0.764 114 K N 2.727 123.101 120.400 -0.044 0.000 2.218 114 K HA -0.193 4.126 4.320 -0.000 0.000 0.205 114 K C 1.956 178.529 176.600 -0.044 0.000 1.046 114 K CA 1.714 57.986 56.287 -0.025 0.000 0.933 114 K CB -0.291 32.197 32.500 -0.020 0.000 0.728 114 K HN 0.532 nan 8.250 nan 0.000 0.454 115 A N 1.484 124.250 122.820 -0.091 0.000 1.933 115 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 115 A C 1.642 179.074 177.584 -0.253 0.000 1.175 115 A CA 1.707 53.666 52.037 -0.129 0.000 0.628 115 A CB -0.532 18.400 19.000 -0.112 0.000 0.814 115 A HN 0.435 nan 8.150 nan 0.000 0.444 116 N N -1.781 116.691 118.700 -0.379 0.000 2.216 116 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 116 N C 1.572 176.363 175.510 -1.198 0.000 1.017 116 N CA 1.138 53.672 53.050 -0.859 0.000 0.861 116 N CB -0.226 37.700 38.487 -0.934 0.000 0.986 116 N HN 0.487 nan 8.380 nan 0.000 0.428 117 F N 2.663 122.180 119.950 -0.722 0.000 2.171 117 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 117 F C 2.346 178.008 175.800 -0.229 0.000 1.090 117 F CA 1.253 59.042 58.000 -0.352 0.000 1.293 117 F CB 0.075 39.013 39.000 -0.105 0.000 1.013 117 F HN -0.055 nan 8.300 nan 0.000 0.486 118 E N 0.109 120.247 120.200 -0.103 0.000 2.106 118 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 118 E C 2.218 178.719 176.600 -0.165 0.000 0.984 118 E CA 1.048 57.399 56.400 -0.083 0.000 0.806 118 E CB -0.692 29.029 29.700 0.035 0.000 0.750 118 E HN 0.421 nan 8.360 nan 0.000 0.458 119 L N 0.075 121.144 121.223 -0.257 0.000 2.093 119 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 119 L C 1.911 178.798 176.870 0.029 0.000 1.085 119 L CA 1.338 56.083 54.840 -0.157 0.000 0.755 119 L CB -0.382 41.522 42.059 -0.259 0.000 0.904 119 L HN 0.124 nan 8.230 nan 0.000 0.435 120 W N -0.818 120.401 121.300 -0.133 0.000 2.476 120 W HA 0.072 4.732 4.660 -0.000 0.000 0.281 120 W C 2.698 179.058 176.519 -0.265 0.000 1.230 120 W CA 0.764 57.999 57.345 -0.183 0.000 1.287 120 W CB -1.550 27.767 29.460 -0.239 0.000 1.108 120 W HN 0.154 nan 8.180 nan 0.000 0.567 121 S N 0.593 116.145 115.700 -0.247 0.000 2.382 121 S HA -0.173 4.296 4.470 -0.000 0.000 0.228 121 S C 1.613 176.083 174.600 -0.217 0.000 1.027 121 S CA 1.359 59.307 58.200 -0.420 0.000 0.991 121 S CB -0.746 61.922 63.200 -0.886 0.000 0.823 121 S HN 0.214 nan 8.310 nan 0.000 0.469 122 F N 2.753 122.574 119.950 -0.216 0.000 2.069 122 F HA -0.156 4.372 4.527 0.000 0.000 0.298 122 F C 2.330 178.123 175.800 -0.013 0.000 1.113 122 F CA 1.277 59.258 58.000 -0.030 0.000 1.214 122 F CB -0.909 38.095 39.000 0.008 0.000 0.978 122 F HN 0.171 nan 8.300 nan 0.000 0.474 123 A N 0.189 123.034 122.820 0.042 0.000 1.873 123 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 123 A C 2.313 179.815 177.584 -0.137 0.000 1.193 123 A CA 2.441 54.436 52.037 -0.071 0.000 0.629 123 A CB -1.523 17.521 19.000 0.073 0.000 0.826 123 A HN 0.327 nan 8.150 nan 0.000 0.447 124 V N -0.145 119.718 119.914 -0.085 0.000 2.407 124 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 124 V C 2.743 178.787 176.094 -0.083 0.000 1.055 124 V CA 2.255 64.508 62.300 -0.077 0.000 1.049 124 V CB -0.724 31.063 31.823 -0.059 0.000 0.662 124 V HN 0.566 nan 8.190 nan 0.000 0.455 125 S N 0.062 115.703 115.700 -0.097 0.000 2.399 125 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 125 S C 2.169 176.691 174.600 -0.130 0.000 1.022 125 S CA 1.295 59.456 58.200 -0.064 0.000 0.983 125 S CB -0.346 62.859 63.200 0.010 0.000 0.803 125 S HN 0.665 nan 8.310 nan 0.000 0.480 126 A N 1.633 124.303 122.820 -0.250 0.000 1.897 126 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 126 A C 1.950 179.456 177.584 -0.130 0.000 1.181 126 A CA 0.913 52.806 52.037 -0.239 0.000 0.620 126 A CB -0.448 18.341 19.000 -0.352 0.000 0.821 126 A HN 0.392 nan 8.150 nan 0.000 0.443 127 I N 0.865 121.367 120.570 -0.112 0.000 2.202 127 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 127 I C 1.644 177.736 176.117 -0.041 0.000 1.091 127 I CA 1.313 62.572 61.300 -0.069 0.000 1.368 127 I CB -1.560 36.403 38.000 -0.061 0.000 1.058 127 I HN 0.304 nan 8.210 nan 0.000 0.410 128 N N 0.773 119.453 118.700 -0.033 0.000 2.409 128 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 128 N C 1.254 176.766 175.510 0.002 0.000 1.032 128 N CA 1.122 54.168 53.050 -0.007 0.000 0.898 128 N CB 0.020 38.511 38.487 0.007 0.000 0.971 128 N HN 0.466 nan 8.380 nan 0.000 0.441 129 G N 0.763 109.556 108.800 -0.011 0.000 2.303 129 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 129 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 129 G C -0.337 174.576 174.900 0.021 0.000 1.106 129 G CA 0.019 45.122 45.100 0.005 0.000 0.900 129 G HN 0.455 nan 8.290 nan 0.000 0.495 130 C N 1.825 121.134 119.300 0.014 0.000 2.291 130 C HA 0.736 5.196 4.460 -0.000 0.000 0.322 130 C C 2.090 177.105 174.990 0.041 0.000 1.205 130 C CA 0.454 59.487 59.018 0.026 0.000 1.495 130 C CB -0.024 27.750 27.740 0.057 0.000 2.127 130 C HN 1.205 nan 8.230 nan 0.000 0.452 131 S N 3.460 119.184 115.700 0.039 0.000 2.382 131 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 131 S C 1.908 176.536 174.600 0.048 0.000 1.027 131 S CA 1.760 59.985 58.200 0.042 0.000 0.991 131 S CB -0.724 62.505 63.200 0.049 0.000 0.823 131 S HN 0.956 nan 8.310 nan 0.000 0.469 132 H N 1.318 120.368 119.070 -0.035 0.000 2.290 132 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 132 H C 2.124 177.408 175.328 -0.073 0.000 1.087 132 H CA 2.125 58.141 56.048 -0.054 0.000 1.291 132 H CB -0.934 28.793 29.762 -0.059 0.000 1.369 132 H HN 0.541 nan 8.280 nan 0.000 0.492 133 C N 0.593 120.027 119.300 0.223 0.000 2.440 133 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 133 C C 3.058 178.144 174.990 0.159 0.000 1.295 133 C CA 0.542 59.654 59.018 0.157 0.000 1.738 133 C CB -1.204 26.706 27.740 0.282 0.000 1.987 133 C HN 0.502 nan 8.230 nan 0.000 0.492 134 L N 1.930 123.230 121.223 0.127 0.000 2.046 134 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 134 L C 2.677 179.671 176.870 0.206 0.000 1.077 134 L CA 2.254 57.170 54.840 0.127 0.000 0.747 134 L CB -0.496 41.552 42.059 -0.018 0.000 0.896 134 L HN 0.363 nan 8.230 nan 0.000 0.432 135 V N -2.951 117.009 119.914 0.077 0.000 2.488 135 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 135 V C 2.489 178.584 176.094 0.001 0.000 1.046 135 V CA 1.184 63.515 62.300 0.052 0.000 1.053 135 V CB -1.632 30.177 31.823 -0.023 0.000 0.679 135 V HN 0.387 nan 8.190 nan 0.000 0.458 136 A N 0.288 123.023 122.820 -0.141 0.000 1.865 136 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 136 A C 2.199 179.688 177.584 -0.159 0.000 1.191 136 A CA 2.208 54.108 52.037 -0.229 0.000 0.623 136 A CB -1.198 17.540 19.000 -0.437 0.000 0.826 136 A HN 0.744 nan 8.150 nan 0.000 0.444 137 H N -0.885 118.234 119.070 0.082 0.000 2.387 137 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 137 H C 2.064 177.448 175.328 0.093 0.000 1.090 137 H CA 1.421 57.532 56.048 0.105 0.000 1.332 137 H CB -0.209 29.656 29.762 0.171 0.000 1.386 137 H HN 0.593 nan 8.280 nan 0.000 0.516 138 E N 0.738 121.085 120.200 0.245 0.000 2.153 138 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 138 E C 2.063 178.714 176.600 0.086 0.000 0.988 138 E CA 0.668 57.120 56.400 0.086 0.000 0.811 138 E CB -0.124 29.673 29.700 0.162 0.000 0.746 138 E HN 0.667 nan 8.360 nan 0.000 0.466 139 H N -0.695 118.365 119.070 -0.017 0.000 2.307 139 H HA -0.052 4.504 4.556 -0.000 0.000 0.303 139 H C 1.821 177.128 175.328 -0.034 0.000 1.073 139 H CA 1.571 57.596 56.048 -0.037 0.000 1.338 139 H CB 0.320 30.050 29.762 -0.053 0.000 1.389 139 H HN 0.076 nan 8.280 nan 0.000 0.503 140 T N 1.823 116.321 114.554 -0.093 0.000 2.685 140 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 140 T C 2.013 176.660 174.700 -0.088 0.000 1.034 140 T CA 1.198 63.209 62.100 -0.149 0.000 1.149 140 T CB -0.317 68.530 68.868 -0.035 0.000 0.860 140 T HN 0.069 nan 8.240 nan 0.000 0.449 141 L N 1.126 122.326 121.223 -0.039 0.000 1.943 141 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 141 L C 2.571 179.404 176.870 -0.062 0.000 1.074 141 L CA 1.770 56.569 54.840 -0.068 0.000 0.759 141 L CB -0.930 41.056 42.059 -0.122 0.000 0.888 141 L HN 0.174 nan 8.230 nan 0.000 0.433 142 R N -1.516 118.964 120.500 -0.034 0.000 2.139 142 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 142 R C 2.021 178.316 176.300 -0.008 0.000 1.145 142 R CA 1.771 57.866 56.100 -0.008 0.000 0.976 142 R CB -0.637 29.686 30.300 0.039 0.000 0.866 142 R HN 0.425 nan 8.270 nan 0.000 0.449 143 T N 0.443 114.974 114.554 -0.039 0.000 2.821 143 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 143 T C 1.619 176.279 174.700 -0.068 0.000 1.046 143 T CA 1.449 63.500 62.100 -0.082 0.000 1.139 143 T CB -0.011 68.713 68.868 -0.240 0.000 0.871 143 T HN 0.266 nan 8.240 nan 0.000 0.454 144 V N -0.926 118.947 119.914 -0.068 0.000 3.563 144 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 144 V C 1.437 177.503 176.094 -0.046 0.000 1.290 144 V CA 0.291 62.558 62.300 -0.056 0.000 1.201 144 V CB -0.951 30.837 31.823 -0.057 0.000 1.045 144 V HN 0.531 nan 8.190 nan 0.000 0.425 145 G N -0.242 108.533 108.800 -0.041 0.000 2.175 145 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 145 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 145 G C 0.060 174.936 174.900 -0.040 0.000 0.982 145 G CA -0.053 45.027 45.100 -0.034 0.000 0.641 145 G HN 0.876 nan 8.290 nan 0.000 0.527 146 V N 2.146 122.028 119.914 -0.053 0.000 2.555 146 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 146 V C 0.750 176.810 176.094 -0.058 0.000 1.044 146 V CA 0.137 62.398 62.300 -0.064 0.000 1.026 146 V CB 1.064 32.831 31.823 -0.094 0.000 0.981 146 V HN 0.605 nan 8.190 nan 0.000 0.480 147 D N 4.027 124.398 120.400 -0.048 0.000 2.313 147 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 147 D C 1.270 177.543 176.300 -0.045 0.000 1.094 147 D CA -0.751 53.226 54.000 -0.039 0.000 0.925 147 D CB 0.665 41.448 40.800 -0.028 0.000 1.188 147 D HN 0.560 nan 8.370 nan 0.000 0.430 148 R N 1.281 121.757 120.500 -0.040 0.000 2.159 148 R HA -0.213 4.126 4.340 -0.000 0.000 0.237 148 R C 0.945 177.248 176.300 0.005 0.000 1.131 148 R CA 1.216 57.295 56.100 -0.034 0.000 0.982 148 R CB -0.519 29.753 30.300 -0.046 0.000 0.868 148 R HN 0.444 nan 8.270 nan 0.000 0.453 149 E N 1.230 121.432 120.200 0.004 0.000 2.208 149 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 149 E C 2.024 178.670 176.600 0.077 0.000 0.988 149 E CA 1.399 57.830 56.400 0.053 0.000 0.828 149 E CB -0.077 29.637 29.700 0.024 0.000 0.763 149 E HN 0.516 nan 8.360 nan 0.000 0.478 150 A N 0.601 123.430 122.820 0.016 0.000 1.855 150 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 150 A C 2.200 179.765 177.584 -0.031 0.000 1.191 150 A CA 1.087 53.119 52.037 -0.009 0.000 0.613 150 A CB -0.633 18.343 19.000 -0.041 0.000 0.829 150 A HN 0.181 nan 8.150 nan 0.000 0.442 151 I N -1.775 118.737 120.570 -0.096 0.000 2.163 151 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 151 I C 2.375 178.469 176.117 -0.039 0.000 1.085 151 I CA 1.736 62.877 61.300 -0.263 0.000 1.347 151 I CB -0.416 37.370 38.000 -0.357 0.000 1.044 151 I HN 0.390 nan 8.210 nan 0.000 0.408 152 F N 1.938 121.854 119.950 -0.056 0.000 2.126 152 F HA -0.271 4.256 4.527 0.000 0.000 0.299 152 F C 2.465 178.303 175.800 0.062 0.000 1.096 152 F CA 2.061 60.084 58.000 0.039 0.000 1.255 152 F CB -0.318 38.692 39.000 0.017 0.000 0.997 152 F HN 0.012 nan 8.300 nan 0.000 0.479 153 E N 0.305 120.562 120.200 0.095 0.000 2.085 153 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 153 E C 2.217 178.796 176.600 -0.035 0.000 0.994 153 E CA 1.495 57.890 56.400 -0.009 0.000 0.801 153 E CB -0.594 29.119 29.700 0.022 0.000 0.743 153 E HN 0.377 nan 8.360 nan 0.000 0.453 154 A N 0.164 123.013 122.820 0.049 0.000 1.933 154 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 154 A C 2.174 179.837 177.584 0.132 0.000 1.175 154 A CA 1.487 53.601 52.037 0.128 0.000 0.628 154 A CB -0.706 18.447 19.000 0.254 0.000 0.814 154 A HN 0.373 nan 8.150 nan 0.000 0.444 155 L N -0.172 121.154 121.223 0.173 0.000 2.027 155 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 155 L C 2.201 178.974 176.870 -0.161 0.000 1.074 155 L CA 2.367 57.207 54.840 0.001 0.000 0.745 155 L CB -0.548 41.508 42.059 -0.005 0.000 0.898 155 L HN 0.332 nan 8.230 nan 0.000 0.433 156 K N -0.263 119.968 120.400 -0.281 0.000 2.063 156 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 156 K C 2.122 178.630 176.600 -0.154 0.000 1.048 156 K CA 1.481 57.613 56.287 -0.258 0.000 0.928 156 K CB -0.520 31.802 32.500 -0.298 0.000 0.713 156 K HN 0.505 nan 8.250 nan 0.000 0.442 157 A N 1.584 124.328 122.820 -0.127 0.000 1.877 157 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 157 A C 2.420 179.941 177.584 -0.104 0.000 1.186 157 A CA 1.967 53.932 52.037 -0.119 0.000 0.620 157 A CB -0.910 18.019 19.000 -0.119 0.000 0.822 157 A HN 0.340 nan 8.150 nan 0.000 0.443 158 A N -0.139 122.629 122.820 -0.087 0.000 1.883 158 A HA 0.087 4.406 4.320 -0.000 0.000 0.217 158 A C 2.540 180.071 177.584 -0.088 0.000 1.186 158 A CA 2.462 54.446 52.037 -0.087 0.000 0.624 158 A CB -1.133 17.806 19.000 -0.101 0.000 0.822 158 A HN 1.136 nan 8.150 nan 0.000 0.444 159 A N -0.112 122.650 122.820 -0.096 0.000 1.902 159 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 159 A C 2.007 179.552 177.584 -0.066 0.000 1.181 159 A CA 1.646 53.634 52.037 -0.081 0.000 0.623 159 A CB -0.514 18.432 19.000 -0.089 0.000 0.818 159 A HN 0.421 nan 8.150 nan 0.000 0.443 160 I N 0.013 120.538 120.570 -0.075 0.000 2.208 160 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 160 I C 2.499 178.583 176.117 -0.054 0.000 1.097 160 I CA 1.190 62.452 61.300 -0.063 0.000 1.363 160 I CB -1.472 36.483 38.000 -0.075 0.000 1.051 160 I HN 0.134 nan 8.210 nan 0.000 0.413 161 V N 0.554 120.429 119.914 -0.065 0.000 2.407 161 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 161 V C 2.616 178.687 176.094 -0.039 0.000 1.055 161 V CA 1.790 64.057 62.300 -0.054 0.000 1.049 161 V CB -0.657 31.126 31.823 -0.067 0.000 0.662 161 V HN 0.370 nan 8.190 nan 0.000 0.455 162 S N 0.532 116.207 115.700 -0.041 0.000 2.382 162 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 162 S C 2.062 176.651 174.600 -0.018 0.000 1.027 162 S CA 1.390 59.572 58.200 -0.030 0.000 0.991 162 S CB -0.595 62.584 63.200 -0.034 0.000 0.823 162 S HN 0.703 nan 8.310 nan 0.000 0.469 163 G N 1.122 109.911 108.800 -0.018 0.000 2.408 163 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 163 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 163 G C 1.445 176.347 174.900 0.003 0.000 1.150 163 G CA 0.832 45.929 45.100 -0.005 0.000 0.776 163 G HN 0.415 nan 8.290 nan 0.000 0.542 164 V N 1.688 121.598 119.914 -0.007 0.000 2.295 164 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 164 V C 3.347 179.442 176.094 0.003 0.000 1.049 164 V CA 2.097 64.395 62.300 -0.003 0.000 1.024 164 V CB -0.991 30.826 31.823 -0.010 0.000 0.648 164 V HN 0.471 nan 8.190 nan 0.000 0.447 165 A N -0.354 122.465 122.820 -0.001 0.000 1.865 165 A HA -0.344 3.976 4.320 -0.000 0.000 0.217 165 A C 2.200 179.791 177.584 0.012 0.000 1.191 165 A CA 2.466 54.505 52.037 0.003 0.000 0.623 165 A CB -0.674 18.324 19.000 -0.003 0.000 0.826 165 A HN 0.552 nan 8.150 nan 0.000 0.444 166 Q N -0.122 119.687 119.800 0.014 0.000 2.061 166 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 166 Q C 2.071 178.100 176.000 0.049 0.000 0.984 166 Q CA 2.507 58.326 55.803 0.026 0.000 0.846 166 Q CB -0.736 28.015 28.738 0.022 0.000 0.902 166 Q HN 0.562 nan 8.270 nan 0.000 0.421 167 A N -0.125 122.728 122.820 0.056 0.000 1.908 167 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 167 A C 1.971 179.593 177.584 0.064 0.000 1.181 167 A CA 1.615 53.704 52.037 0.087 0.000 0.627 167 A CB -0.776 18.255 19.000 0.051 0.000 0.818 167 A HN 0.433 nan 8.150 nan 0.000 0.445 168 L N -0.529 120.713 121.223 0.031 0.000 2.083 168 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 168 L C 2.931 179.821 176.870 0.033 0.000 1.083 168 L CA 1.786 56.639 54.840 0.021 0.000 0.752 168 L CB -0.997 41.069 42.059 0.011 0.000 0.899 168 L HN 0.405 nan 8.230 nan 0.000 0.433 169 A N -1.230 121.611 122.820 0.036 0.000 2.015 169 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 169 A C 1.539 179.152 177.584 0.048 0.000 1.163 169 A CA 1.352 53.409 52.037 0.034 0.000 0.646 169 A CB -1.125 17.890 19.000 0.025 0.000 0.806 169 A HN 0.496 nan 8.150 nan 0.000 0.448 170 T N 0.000 114.601 114.554 0.078 0.000 3.816 170 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 170 T CA 0.000 62.162 62.100 0.104 0.000 1.349 170 T CB 0.000 68.975 68.868 0.178 0.000 0.612 170 T HN 0.000 nan 8.240 nan 0.000 0.658