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 2ql6_1_E DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.658 176.600 0.097 0.000 0.988 2 K CA 0.000 56.322 56.287 0.058 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N -1.514 113.130 114.554 0.150 0.000 2.893 3 T HA 0.629 4.978 4.350 -0.001 0.000 0.293 3 T C -1.142 173.753 174.700 0.326 0.000 1.027 3 T CA -0.595 61.666 62.100 0.267 0.000 0.988 3 T CB 1.652 70.702 68.868 0.303 0.000 1.043 3 T HN 0.064 nan 8.240 nan 0.000 0.461 4 F N 3.830 123.909 119.950 0.214 0.000 2.388 4 F HA 0.599 5.125 4.527 -0.001 0.000 0.358 4 F C -0.628 175.257 175.800 0.142 0.000 1.122 4 F CA -1.375 56.719 58.000 0.156 0.000 1.056 4 F CB 0.810 39.892 39.000 0.137 0.000 1.155 4 F HN 0.471 nan 8.300 nan 0.000 0.461 5 I N 7.624 128.105 120.570 -0.149 0.000 2.336 5 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 5 I C -0.226 175.875 176.117 -0.026 0.000 0.991 5 I CA -0.626 60.630 61.300 -0.072 0.000 1.227 5 I CB 1.277 39.235 38.000 -0.069 0.000 1.366 5 I HN 0.476 nan 8.210 nan 0.000 0.466 6 I N 4.730 125.375 120.570 0.125 0.000 2.433 6 I HA 0.531 4.700 4.170 -0.001 0.000 0.292 6 I C 0.519 176.767 176.117 0.219 0.000 1.001 6 I CA -0.376 61.041 61.300 0.196 0.000 1.119 6 I CB 2.236 40.410 38.000 0.290 0.000 1.289 6 I HN 0.635 nan 8.210 nan 0.000 0.438 7 G N 6.859 115.685 108.800 0.044 0.000 2.372 7 G HA2 0.765 4.725 3.960 -0.001 0.000 0.323 7 G HA3 0.765 4.725 3.960 -0.001 0.000 0.323 7 G C -0.784 174.133 174.900 0.028 0.000 1.152 7 G CA -0.374 44.567 45.100 -0.264 0.000 0.906 7 G HN 0.499 nan 8.290 nan 0.000 0.460 8 I N 2.046 122.621 120.570 0.008 0.000 2.448 8 I HA 0.312 4.482 4.170 -0.001 0.000 0.281 8 I C 0.069 176.142 176.117 -0.073 0.000 1.027 8 I CA -0.368 60.981 61.300 0.082 0.000 1.111 8 I CB 1.722 39.773 38.000 0.085 0.000 1.236 8 I HN 0.466 nan 8.210 nan 0.000 0.452 9 S N 3.751 119.385 115.700 -0.110 0.000 2.806 9 S HA 1.019 5.489 4.470 -0.001 0.000 0.315 9 S C -0.323 174.016 174.600 -0.435 0.000 1.127 9 S CA -0.107 57.941 58.200 -0.255 0.000 0.918 9 S CB 2.150 65.063 63.200 -0.478 0.000 1.240 9 S HN 0.944 nan 8.310 nan 0.000 0.552 10 G N -0.219 108.287 108.800 -0.491 0.000 2.353 10 G HA2 0.271 4.231 3.960 -0.001 0.000 0.308 10 G HA3 0.271 4.231 3.960 -0.001 0.000 0.308 10 G C -0.799 174.004 174.900 -0.162 0.000 1.418 10 G CA -0.207 44.416 45.100 -0.794 0.000 0.966 10 G HN 1.043 nan 8.290 nan 0.000 0.638 11 V N -0.210 119.596 119.914 -0.180 0.000 3.625 11 V HA 0.521 4.641 4.120 -0.001 0.000 0.302 11 V C 1.519 177.596 176.094 -0.028 0.000 1.112 11 V CA 1.107 63.290 62.300 -0.196 0.000 1.173 11 V CB 1.380 32.762 31.823 -0.735 0.000 1.096 11 V HN 1.541 nan 8.190 nan 0.000 0.486 12 T N 3.359 117.935 114.554 0.037 0.000 2.916 12 T HA 0.135 4.485 4.350 -0.001 0.000 0.303 12 T C 0.648 175.387 174.700 0.065 0.000 1.025 12 T CA 1.086 63.220 62.100 0.056 0.000 1.142 12 T CB -0.838 68.059 68.868 0.047 0.000 0.947 12 T HN 1.057 nan 8.240 nan 0.000 0.544 13 N N 1.605 120.337 118.700 0.054 0.000 2.782 13 N HA -0.208 4.532 4.740 -0.001 0.000 0.251 13 N C 1.074 176.596 175.510 0.019 0.000 1.101 13 N CA 1.048 54.121 53.050 0.038 0.000 0.764 13 N CB -1.365 37.149 38.487 0.044 0.000 1.122 13 N HN 0.662 nan 8.380 nan 0.000 0.561 14 S N -1.896 113.808 115.700 0.007 0.000 2.461 14 S HA 0.313 4.783 4.470 -0.001 0.000 0.228 14 S C 1.584 176.184 174.600 0.001 0.000 1.005 14 S CA 0.769 58.967 58.200 -0.003 0.000 0.942 14 S CB 0.665 63.838 63.200 -0.046 0.000 0.776 14 S HN 1.040 nan 8.310 nan 0.000 0.514 15 G N 1.000 109.799 108.800 -0.001 0.000 2.148 15 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.120 15 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.120 15 G C 0.572 175.473 174.900 0.001 0.000 1.034 15 G CA 0.070 45.170 45.100 0.001 0.000 0.710 15 G HN 0.390 nan 8.290 nan 0.000 0.495 16 K N -0.121 120.279 120.400 -0.000 0.000 2.026 16 K HA -0.062 4.258 4.320 -0.001 0.000 0.208 16 K C 2.547 179.156 176.600 0.015 0.000 1.048 16 K CA 1.872 58.162 56.287 0.005 0.000 0.929 16 K CB -0.285 32.219 32.500 0.006 0.000 0.713 16 K HN 0.289 nan 8.250 nan 0.000 0.439 17 T N 0.926 115.489 114.554 0.016 0.000 2.684 17 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 17 T C 1.965 176.664 174.700 -0.001 0.000 1.036 17 T CA 1.898 64.006 62.100 0.013 0.000 1.148 17 T CB -0.424 68.448 68.868 0.007 0.000 0.863 17 T HN 0.293 nan 8.240 nan 0.000 0.436 18 T N 2.366 116.915 114.554 -0.009 0.000 2.684 18 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 18 T C 1.866 176.553 174.700 -0.021 0.000 1.036 18 T CA 0.911 62.997 62.100 -0.023 0.000 1.148 18 T CB -0.466 68.388 68.868 -0.023 0.000 0.863 18 T HN 0.099 nan 8.240 nan 0.000 0.436 19 L N 1.454 122.679 121.223 0.003 0.000 2.056 19 L HA 0.162 4.502 4.340 -0.001 0.000 0.207 19 L C 2.623 179.516 176.870 0.038 0.000 1.078 19 L CA 1.785 56.641 54.840 0.028 0.000 0.749 19 L CB -1.267 40.808 42.059 0.027 0.000 0.901 19 L HN 0.224 nan 8.230 nan 0.000 0.433 20 A N -0.532 122.306 122.820 0.031 0.000 1.883 20 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 20 A C 2.236 179.836 177.584 0.028 0.000 1.186 20 A CA 1.787 53.849 52.037 0.042 0.000 0.624 20 A CB -0.506 18.517 19.000 0.039 0.000 0.822 20 A HN 0.386 nan 8.150 nan 0.000 0.444 21 K N 0.284 120.682 120.400 -0.004 0.000 2.057 21 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 21 K C 1.718 178.275 176.600 -0.073 0.000 1.049 21 K CA 1.354 57.621 56.287 -0.033 0.000 0.931 21 K CB -0.732 31.739 32.500 -0.048 0.000 0.714 21 K HN 0.494 nan 8.250 nan 0.000 0.440 22 N N 1.244 119.872 118.700 -0.121 0.000 2.043 22 N HA -0.127 4.612 4.740 -0.001 0.000 0.193 22 N C 2.076 177.480 175.510 -0.177 0.000 1.037 22 N CA 1.088 53.955 53.050 -0.306 0.000 0.851 22 N CB -0.512 37.672 38.487 -0.506 0.000 1.027 22 N HN 0.123 nan 8.380 nan 0.000 0.422 23 L N 1.077 122.357 121.223 0.095 0.000 2.012 23 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 23 L C 2.705 179.687 176.870 0.186 0.000 1.073 23 L CA 1.340 56.363 54.840 0.305 0.000 0.748 23 L CB -0.665 41.553 42.059 0.264 0.000 0.891 23 L HN 0.245 nan 8.230 nan 0.000 0.431 24 Q N 0.954 120.811 119.800 0.096 0.000 2.062 24 Q HA -0.286 4.054 4.340 -0.001 0.000 0.209 24 Q C 2.105 178.113 176.000 0.014 0.000 0.996 24 Q CA 2.223 58.063 55.803 0.062 0.000 0.859 24 Q CB -0.096 28.660 28.738 0.030 0.000 0.920 24 Q HN 0.360 nan 8.270 nan 0.000 0.415 25 K N -0.900 119.454 120.400 -0.076 0.000 2.063 25 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 25 K C 1.651 178.061 176.600 -0.315 0.000 1.048 25 K CA 1.780 57.924 56.287 -0.239 0.000 0.928 25 K CB -0.216 32.036 32.500 -0.414 0.000 0.713 25 K HN 0.535 nan 8.250 nan 0.000 0.442 26 H N -0.608 118.455 119.070 -0.011 0.000 2.529 26 H HA 0.245 4.801 4.556 -0.001 0.000 0.277 26 H C -0.211 175.214 175.328 0.162 0.000 1.004 26 H CA -0.095 55.980 56.048 0.044 0.000 1.167 26 H CB 0.184 29.925 29.762 -0.035 0.000 1.445 26 H HN -0.050 nan 8.280 nan 0.000 0.554 27 L N 3.079 124.441 121.223 0.232 0.000 2.307 27 L HA 0.377 4.717 4.340 -0.001 0.000 0.284 27 L C -2.179 174.789 176.870 0.164 0.000 1.023 27 L CA -2.175 52.813 54.840 0.247 0.000 0.810 27 L CB 1.805 44.012 42.059 0.247 0.000 1.231 27 L HN 0.016 nan 8.230 nan 0.000 0.423 28 P HA 0.113 nan 4.420 nan 0.000 0.282 28 P C -0.488 176.888 177.300 0.126 0.000 1.249 28 P CA -0.343 62.826 63.100 0.116 0.000 0.806 28 P CB 0.958 32.717 31.700 0.100 0.000 0.984 29 N N -0.016 118.754 118.700 0.117 0.000 2.705 29 N HA -0.187 4.553 4.740 -0.001 0.000 0.255 29 N C -1.271 174.361 175.510 0.203 0.000 1.008 29 N CA 0.429 53.563 53.050 0.142 0.000 0.742 29 N CB -1.598 36.962 38.487 0.122 0.000 0.906 29 N HN 0.546 nan 8.380 nan 0.000 0.541 30 C N 0.943 120.356 119.300 0.188 0.000 2.396 30 C HA 0.801 5.261 4.460 -0.001 0.000 0.321 30 C C 0.326 175.424 174.990 0.180 0.000 1.233 30 C CA -0.282 58.857 59.018 0.201 0.000 1.440 30 C CB 0.829 28.669 27.740 0.167 0.000 2.110 30 C HN 0.519 nan 8.230 nan 0.000 0.473 31 S N 2.576 118.386 115.700 0.183 0.000 2.704 31 S HA 0.864 5.334 4.470 -0.001 0.000 0.305 31 S C -1.068 173.534 174.600 0.004 0.000 1.107 31 S CA -0.568 57.708 58.200 0.127 0.000 0.993 31 S CB 1.856 65.208 63.200 0.253 0.000 1.110 31 S HN 0.722 nan 8.310 nan 0.000 0.534 32 V N 1.981 121.900 119.914 0.009 0.000 2.623 32 V HA 0.496 4.616 4.120 -0.001 0.000 0.304 32 V C -1.111 174.993 176.094 0.016 0.000 1.054 32 V CA -0.476 61.824 62.300 -0.000 0.000 0.882 32 V CB 1.558 33.399 31.823 0.031 0.000 1.002 32 V HN 0.732 nan 8.190 nan 0.000 0.424 33 I N 2.886 123.461 120.570 0.010 0.000 2.406 33 I HA 0.489 4.659 4.170 -0.001 0.000 0.290 33 I C -0.005 176.177 176.117 0.110 0.000 0.999 33 I CA -0.278 61.068 61.300 0.077 0.000 1.124 33 I CB 2.086 40.112 38.000 0.042 0.000 1.289 33 I HN 0.482 nan 8.210 nan 0.000 0.441 34 S N 4.425 120.224 115.700 0.165 0.000 2.442 34 S HA 0.147 4.617 4.470 -0.001 0.000 0.297 34 S C 0.749 175.503 174.600 0.256 0.000 1.131 34 S CA -0.520 57.777 58.200 0.162 0.000 1.092 34 S CB 1.726 65.001 63.200 0.125 0.000 0.998 34 S HN 0.708 nan 8.310 nan 0.000 0.478 35 Q N 2.224 122.142 119.800 0.196 0.000 2.291 35 Q HA -0.167 4.173 4.340 -0.001 0.000 0.206 35 Q C 0.500 176.643 176.000 0.237 0.000 0.976 35 Q CA 1.423 57.341 55.803 0.190 0.000 0.875 35 Q CB 0.062 28.837 28.738 0.060 0.000 0.927 35 Q HN 0.671 nan 8.270 nan 0.000 0.450 36 D N 0.561 121.117 120.400 0.260 0.000 2.312 36 D HA -0.110 4.530 4.640 -0.001 0.000 0.211 36 D C 0.598 177.086 176.300 0.313 0.000 0.964 36 D CA 0.633 54.854 54.000 0.368 0.000 0.877 36 D CB 0.063 41.074 40.800 0.352 0.000 0.924 36 D HN 0.360 nan 8.370 nan 0.000 0.515 37 D N -0.204 120.270 120.400 0.124 0.000 2.363 37 D HA -0.035 4.604 4.640 -0.001 0.000 0.226 37 D C 0.658 176.695 176.300 -0.437 0.000 1.020 37 D CA 0.259 54.164 54.000 -0.158 0.000 0.892 37 D CB -0.061 40.542 40.800 -0.328 0.000 0.900 37 D HN 0.269 nan 8.370 nan 0.000 0.531 38 F N -0.469 119.514 119.950 0.055 0.000 2.708 38 F HA 0.250 4.776 4.527 -0.001 0.000 0.300 38 F C 0.312 176.105 175.800 -0.011 0.000 1.118 38 F CA -0.642 57.356 58.000 -0.003 0.000 1.307 38 F CB -0.124 38.827 39.000 -0.082 0.000 0.986 38 F HN -0.265 nan 8.300 nan 0.000 0.522 39 F N 1.698 121.746 119.950 0.164 0.000 2.456 39 F HA 0.210 4.737 4.527 -0.000 0.000 0.358 39 F C 1.119 176.997 175.800 0.130 0.000 1.095 39 F CA -0.452 57.655 58.000 0.180 0.000 1.216 39 F CB 0.524 39.653 39.000 0.215 0.000 1.125 39 F HN -0.154 nan 8.300 nan 0.000 0.549 40 K N 5.167 125.755 120.400 0.313 0.000 2.380 40 K HA 0.104 4.424 4.320 -0.001 0.000 0.267 40 K C -2.208 174.505 176.600 0.189 0.000 0.990 40 K CA -1.356 55.043 56.287 0.187 0.000 0.946 40 K CB -0.147 32.425 32.500 0.119 0.000 0.937 40 K HN 0.314 nan 8.250 nan 0.000 0.491 41 P HA -0.058 nan 4.420 nan 0.000 0.269 41 P C 0.134 177.492 177.300 0.096 0.000 1.209 41 P CA 0.223 63.386 63.100 0.104 0.000 0.776 41 P CB 0.734 32.475 31.700 0.069 0.000 0.876 42 E N 1.535 121.800 120.200 0.109 0.000 2.187 42 E HA -0.229 4.121 4.350 -0.001 0.000 0.199 42 E C 1.544 178.178 176.600 0.056 0.000 1.004 42 E CA 1.911 58.378 56.400 0.113 0.000 0.813 42 E CB -0.095 29.667 29.700 0.103 0.000 0.736 42 E HN 0.535 nan 8.360 nan 0.000 0.468 43 S N -0.717 115.009 115.700 0.043 0.000 2.561 43 S HA -0.010 4.459 4.470 -0.001 0.000 0.225 43 S C 1.309 175.919 174.600 0.018 0.000 0.977 43 S CA 0.378 58.594 58.200 0.027 0.000 0.926 43 S CB 0.197 63.412 63.200 0.026 0.000 0.769 43 S HN 0.253 nan 8.310 nan 0.000 0.533 44 E N 0.137 120.348 120.200 0.017 0.000 2.489 44 E HA 0.234 4.584 4.350 -0.001 0.000 0.204 44 E C -0.275 176.312 176.600 -0.021 0.000 1.006 44 E CA -0.236 56.170 56.400 0.010 0.000 0.936 44 E CB 0.338 30.055 29.700 0.028 0.000 1.002 44 E HN 0.437 nan 8.360 nan 0.000 0.488 45 I N 2.146 122.678 120.570 -0.064 0.000 2.581 45 I HA 0.121 4.291 4.170 -0.001 0.000 0.288 45 I C 0.570 176.633 176.117 -0.091 0.000 1.047 45 I CA 0.083 61.285 61.300 -0.163 0.000 1.374 45 I CB 0.620 38.367 38.000 -0.422 0.000 1.423 45 I HN -0.053 nan 8.210 nan 0.000 0.549 46 E N 2.476 122.630 120.200 -0.076 0.000 2.235 46 E HA 0.491 4.841 4.350 -0.001 0.000 0.265 46 E C -0.434 176.167 176.600 0.002 0.000 0.940 46 E CA -0.736 55.652 56.400 -0.019 0.000 0.819 46 E CB 2.004 31.708 29.700 0.006 0.000 1.206 46 E HN 0.649 nan 8.360 nan 0.000 0.409 47 T N -0.809 113.759 114.554 0.024 0.000 2.797 47 T HA 0.291 4.640 4.350 -0.001 0.000 0.279 47 T C -0.305 174.427 174.700 0.053 0.000 0.991 47 T CA -1.109 61.020 62.100 0.048 0.000 0.979 47 T CB 1.098 69.987 68.868 0.036 0.000 0.943 47 T HN 0.444 nan 8.240 nan 0.000 0.444 48 D N 2.549 123.001 120.400 0.088 0.000 2.414 48 D HA 0.226 4.866 4.640 -0.001 0.000 0.251 48 D C 1.260 177.577 176.300 0.028 0.000 1.252 48 D CA -0.727 53.323 54.000 0.084 0.000 0.999 48 D CB 0.682 41.577 40.800 0.158 0.000 1.093 48 D HN 0.626 nan 8.370 nan 0.000 0.515 49 K N -0.398 120.019 120.400 0.028 0.000 2.071 49 K HA -0.204 4.116 4.320 -0.001 0.000 0.217 49 K C 1.146 177.710 176.600 -0.059 0.000 1.054 49 K CA 1.818 58.103 56.287 -0.004 0.000 0.937 49 K CB -0.464 32.044 32.500 0.013 0.000 0.719 49 K HN 0.418 nan 8.250 nan 0.000 0.454 50 N N 0.400 119.037 118.700 -0.106 0.000 2.421 50 N HA 0.023 4.763 4.740 -0.001 0.000 0.201 50 N C 0.304 175.521 175.510 -0.488 0.000 1.198 50 N CA 0.878 53.759 53.050 -0.281 0.000 0.838 50 N CB 0.744 39.036 38.487 -0.326 0.000 1.011 50 N HN 0.424 nan 8.380 nan 0.000 0.463 51 G N 1.073 109.720 108.800 -0.256 0.000 2.314 51 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.292 51 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.292 51 G C -0.458 174.352 174.900 -0.151 0.000 1.059 51 G CA -0.238 44.749 45.100 -0.188 0.000 0.982 51 G HN 0.418 nan 8.290 nan 0.000 0.505 52 F N -0.415 119.583 119.950 0.080 0.000 2.427 52 F HA 0.475 5.002 4.527 -0.001 0.000 0.348 52 F C 1.051 176.876 175.800 0.041 0.000 1.125 52 F CA -1.340 56.738 58.000 0.131 0.000 0.989 52 F CB 1.315 40.379 39.000 0.108 0.000 1.165 52 F HN -0.055 nan 8.300 nan 0.000 0.442 53 L N 4.728 126.126 121.223 0.292 0.000 2.513 53 L HA 0.026 4.365 4.340 -0.001 0.000 0.272 53 L C 0.362 177.257 176.870 0.043 0.000 1.187 53 L CA -0.258 54.675 54.840 0.154 0.000 0.895 53 L CB 0.309 42.522 42.059 0.256 0.000 1.147 53 L HN 0.496 nan 8.230 nan 0.000 0.483 54 Q N 4.400 124.177 119.800 -0.038 0.000 2.815 54 Q HA 0.017 4.357 4.340 -0.001 0.000 0.235 54 Q C -0.096 175.983 176.000 0.131 0.000 1.354 54 Q CA 0.343 56.178 55.803 0.054 0.000 0.953 54 Q CB -0.035 28.773 28.738 0.117 0.000 1.613 54 Q HN 0.577 nan 8.270 nan 0.000 0.572 55 Y N -0.271 120.262 120.300 0.388 0.000 2.503 55 Y HA 0.004 4.554 4.550 -0.001 0.000 0.277 55 Y C 0.674 176.940 175.900 0.609 0.000 1.102 55 Y CA 0.244 58.617 58.100 0.455 0.000 1.261 55 Y CB 0.843 39.458 38.460 0.259 0.000 1.096 55 Y HN 0.341 nan 8.280 nan 0.000 0.546 56 D N 0.497 121.344 120.400 0.745 0.000 2.676 56 D HA 0.134 4.774 4.640 -0.001 0.000 0.239 56 D C -0.666 175.800 176.300 0.277 0.000 1.213 56 D CA 0.286 54.615 54.000 0.549 0.000 0.835 56 D CB -0.092 40.820 40.800 0.186 0.000 1.009 56 D HN 0.019 nan 8.370 nan 0.000 0.479 57 V N -3.182 116.894 119.914 0.270 0.000 2.925 57 V HA 0.321 4.440 4.120 -0.001 0.000 0.311 57 V C 1.122 177.246 176.094 0.050 0.000 1.104 57 V CA -1.003 61.359 62.300 0.103 0.000 0.954 57 V CB 1.816 33.715 31.823 0.126 0.000 1.022 57 V HN -0.064 nan 8.190 nan 0.000 0.427 58 L N 0.194 121.402 121.223 -0.026 0.000 2.263 58 L HA -0.130 4.210 4.340 -0.001 0.000 0.216 58 L C 2.330 179.191 176.870 -0.015 0.000 1.111 58 L CA 1.576 56.380 54.840 -0.059 0.000 0.773 58 L CB -0.279 41.783 42.059 0.004 0.000 0.906 58 L HN 0.860 nan 8.230 nan 0.000 0.439 59 E N 0.055 120.275 120.200 0.034 0.000 2.268 59 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 59 E C 1.909 178.536 176.600 0.045 0.000 0.995 59 E CA 0.969 57.394 56.400 0.042 0.000 0.836 59 E CB -0.141 29.590 29.700 0.052 0.000 0.763 59 E HN 0.413 nan 8.360 nan 0.000 0.491 60 A N -0.109 122.756 122.820 0.076 0.000 2.278 60 A HA 0.245 4.565 4.320 -0.001 0.000 0.212 60 A C 0.146 177.807 177.584 0.128 0.000 1.213 60 A CA 0.123 52.231 52.037 0.119 0.000 0.840 60 A CB -0.108 19.025 19.000 0.222 0.000 0.866 60 A HN 0.093 nan 8.150 nan 0.000 0.489 61 L N -0.222 120.998 121.223 -0.005 0.000 2.370 61 L HA 0.411 4.751 4.340 -0.001 0.000 0.266 61 L C -0.187 176.663 176.870 -0.034 0.000 1.002 61 L CA -0.800 53.990 54.840 -0.082 0.000 0.818 61 L CB 1.640 43.541 42.059 -0.263 0.000 1.325 61 L HN 0.075 nan 8.230 nan 0.000 0.418 69 A N 1.901 124.748 122.820 0.044 0.000 2.019 69 A HA 0.182 4.502 4.320 -0.001 0.000 0.219 69 A C 1.817 179.472 177.584 0.118 0.000 1.164 69 A CA 1.529 53.637 52.037 0.119 0.000 0.644 69 A CB -0.751 18.377 19.000 0.214 0.000 0.805 69 A HN 0.642 nan 8.150 nan 0.000 0.449 70 I N -0.851 119.742 120.570 0.037 0.000 2.406 70 I HA -0.142 4.028 4.170 -0.001 0.000 0.249 70 I C 2.535 178.737 176.117 0.143 0.000 1.122 70 I CA 1.063 62.401 61.300 0.063 0.000 1.431 70 I CB -0.235 37.725 38.000 -0.065 0.000 1.087 70 I HN 0.203 nan 8.210 nan 0.000 0.424 71 S N 0.221 115.967 115.700 0.077 0.000 2.368 71 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 71 S C 2.199 176.854 174.600 0.092 0.000 1.030 71 S CA 1.327 59.568 58.200 0.068 0.000 0.999 71 S CB -0.365 62.854 63.200 0.030 0.000 0.844 71 S HN 0.479 nan 8.310 nan 0.000 0.459 72 C N 0.115 119.479 119.300 0.107 0.000 2.432 72 C HA -0.050 4.409 4.460 -0.001 0.000 0.277 72 C C 1.626 176.681 174.990 0.107 0.000 1.249 72 C CA -0.597 58.480 59.018 0.098 0.000 1.725 72 C CB -1.175 26.631 27.740 0.109 0.000 2.028 72 C HN 0.753 nan 8.230 nan 0.000 0.477 76 S N 0.421 116.017 115.700 -0.172 0.000 2.593 76 S HA 0.414 4.883 4.470 -0.001 0.000 0.217 76 S C 1.720 176.135 174.600 -0.308 0.000 0.966 76 S CA 0.664 58.804 58.200 -0.099 0.000 0.914 76 S CB 0.345 63.510 63.200 -0.057 0.000 0.776 76 S HN 0.433 nan 8.310 nan 0.000 0.523 77 A N 2.278 124.774 122.820 -0.540 0.000 2.030 77 A HA 0.257 4.577 4.320 -0.001 0.000 0.215 77 A C 2.031 179.332 177.584 -0.470 0.000 1.164 77 A CA 0.012 51.679 52.037 -0.616 0.000 0.697 77 A CB -0.330 18.050 19.000 -1.033 0.000 0.827 77 A HN 0.560 nan 8.150 nan 0.000 0.457 78 R N 0.269 120.403 120.500 -0.610 0.000 2.362 78 R HA 0.051 4.391 4.340 -0.001 0.000 0.204 78 R C -0.396 175.524 176.300 -0.634 0.000 1.088 78 R CA 0.396 56.147 56.100 -0.582 0.000 1.121 78 R CB -0.331 29.611 30.300 -0.597 0.000 0.954 78 R HN 0.583 nan 8.270 nan 0.000 0.478 93 P HA 0.383 nan 4.420 nan 0.000 0.271 93 P C -1.060 176.536 177.300 0.493 0.000 1.216 93 P CA 0.256 63.522 63.100 0.276 0.000 0.771 93 P CB 0.492 32.233 31.700 0.068 0.000 0.864 94 I N 3.404 124.280 120.570 0.510 0.000 2.465 94 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 94 I C -0.612 175.626 176.117 0.201 0.000 1.014 94 I CA -0.947 60.590 61.300 0.395 0.000 1.093 94 I CB 1.910 40.087 38.000 0.296 0.000 1.267 94 I HN 0.130 nan 8.210 nan 0.000 0.431 95 L N 7.974 129.103 121.223 -0.156 0.000 2.343 95 L HA 0.584 4.924 4.340 -0.001 0.000 0.278 95 L C -0.923 175.819 176.870 -0.213 0.000 0.996 95 L CA -0.089 54.405 54.840 -0.576 0.000 0.831 95 L CB 1.213 42.358 42.059 -1.523 0.000 1.232 95 L HN 0.392 nan 8.230 nan 0.000 0.413 96 I N 6.270 126.779 120.570 -0.101 0.000 2.331 96 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 96 I C -0.433 175.687 176.117 0.004 0.000 0.998 96 I CA -0.321 60.991 61.300 0.020 0.000 1.267 96 I CB 1.232 39.272 38.000 0.065 0.000 1.386 96 I HN 0.503 nan 8.210 nan 0.000 0.476 97 I N 6.458 127.079 120.570 0.084 0.000 2.359 97 I HA 0.184 4.354 4.170 -0.001 0.000 0.284 97 I C -0.220 175.951 176.117 0.090 0.000 1.018 97 I CA -0.536 60.827 61.300 0.105 0.000 1.173 97 I CB 1.115 39.265 38.000 0.250 0.000 1.326 97 I HN 0.590 nan 8.210 nan 0.000 0.462 98 E N 5.741 125.978 120.200 0.061 0.000 2.191 98 E HA 0.889 5.238 4.350 -0.001 0.000 0.274 98 E C -0.355 176.274 176.600 0.048 0.000 0.948 98 E CA -0.756 55.668 56.400 0.040 0.000 0.802 98 E CB 2.076 31.804 29.700 0.047 0.000 1.137 98 E HN 0.655 nan 8.360 nan 0.000 0.397 99 G N 1.648 110.459 108.800 0.018 0.000 2.473 99 G HA2 0.246 4.206 3.960 -0.001 0.000 0.298 99 G HA3 0.246 4.206 3.960 -0.001 0.000 0.298 99 G C -0.454 174.468 174.900 0.036 0.000 1.575 99 G CA -0.566 44.576 45.100 0.069 0.000 0.846 99 G HN 0.703 nan 8.290 nan 0.000 0.585 100 F N 0.053 119.941 119.950 -0.103 0.000 2.699 100 F HA 0.561 5.088 4.527 -0.001 0.000 0.298 100 F C 0.384 175.987 175.800 -0.329 0.000 1.154 100 F CA 0.042 57.961 58.000 -0.134 0.000 1.457 100 F CB 0.301 39.271 39.000 -0.050 0.000 1.106 100 F HN 0.203 nan 8.300 nan 0.000 0.585 101 L N 1.737 122.358 121.223 -1.004 0.000 2.457 101 L HA 0.393 4.733 4.340 -0.001 0.000 0.259 101 L C -0.401 176.150 176.870 -0.532 0.000 1.377 101 L CA -0.185 53.945 54.840 -1.184 0.000 0.887 101 L CB 1.233 42.416 42.059 -1.461 0.000 1.085 101 L HN 0.232 nan 8.230 nan 0.000 0.509 102 L N 0.473 121.544 121.223 -0.253 0.000 2.624 102 L HA 0.238 4.578 4.340 -0.001 0.000 0.222 102 L C 0.828 177.889 176.870 0.320 0.000 1.046 102 L CA 0.264 55.077 54.840 -0.045 0.000 0.872 102 L CB -0.014 41.886 42.059 -0.267 0.000 1.190 102 L HN 0.267 nan 8.230 nan 0.000 0.487 103 F N 1.466 121.758 119.950 0.568 0.000 2.769 103 F HA 0.048 4.574 4.527 -0.001 0.000 0.304 103 F C 1.657 177.733 175.800 0.460 0.000 1.158 103 F CA -0.103 58.234 58.000 0.562 0.000 1.398 103 F CB -0.758 38.429 39.000 0.313 0.000 1.094 103 F HN 0.301 nan 8.300 nan 0.000 0.553 104 N N -1.270 117.789 118.700 0.599 0.000 2.171 104 N HA -0.050 4.690 4.740 -0.001 0.000 0.212 104 N C -0.514 175.198 175.510 0.337 0.000 1.184 104 N CA -0.146 53.151 53.050 0.410 0.000 0.888 104 N CB -0.385 38.371 38.487 0.448 0.000 1.038 104 N HN 0.217 nan 8.380 nan 0.000 0.517 105 Y N 2.766 123.202 120.300 0.228 0.000 2.504 105 Y HA 0.368 4.917 4.550 -0.001 0.000 0.339 105 Y C 1.086 177.063 175.900 0.129 0.000 0.974 105 Y CA -0.947 57.223 58.100 0.116 0.000 1.232 105 Y CB 0.893 39.381 38.460 0.047 0.000 1.108 105 Y HN -0.263 nan 8.280 nan 0.000 0.509 106 K N 4.498 124.779 120.400 -0.199 0.000 2.059 106 K HA -0.156 4.164 4.320 -0.001 0.000 0.212 106 K C -0.805 175.645 176.600 -0.250 0.000 1.050 106 K CA 1.723 57.918 56.287 -0.153 0.000 0.927 106 K CB -1.610 30.798 32.500 -0.153 0.000 0.714 106 K HN 0.535 nan 8.250 nan 0.000 0.447 107 P HA -0.125 nan 4.420 nan 0.000 0.219 107 P C 1.286 178.426 177.300 -0.266 0.000 1.144 107 P CA 1.073 63.971 63.100 -0.336 0.000 0.806 107 P CB 0.014 31.484 31.700 -0.383 0.000 0.771 108 L N -1.641 119.435 121.223 -0.244 0.000 2.354 108 L HA -0.018 4.322 4.340 -0.001 0.000 0.212 108 L C 1.738 178.112 176.870 -0.827 0.000 1.091 108 L CA 0.554 55.082 54.840 -0.519 0.000 0.828 108 L CB -0.620 41.197 42.059 -0.404 0.000 0.973 108 L HN -0.121 nan 8.230 nan 0.000 0.461 109 D N 0.142 120.274 120.400 -0.446 0.000 2.157 109 D HA -0.226 4.414 4.640 -0.001 0.000 0.191 109 D C 1.827 177.735 176.300 -0.653 0.000 1.004 109 D CA 2.141 55.781 54.000 -0.600 0.000 0.854 109 D CB -0.454 40.228 40.800 -0.198 0.000 0.936 109 D HN 0.326 nan 8.370 nan 0.000 0.446 110 T N -2.207 112.086 114.554 -0.434 0.000 3.324 110 T HA 0.261 4.611 4.350 -0.001 0.000 0.250 110 T C 1.566 176.057 174.700 -0.348 0.000 1.059 110 T CA -0.082 61.822 62.100 -0.326 0.000 0.951 110 T CB -0.334 68.410 68.868 -0.206 0.000 1.030 110 T HN 0.161 nan 8.240 nan 0.000 0.576 111 I N -1.851 118.406 120.570 -0.521 0.000 4.338 111 I HA 0.304 4.474 4.170 -0.001 0.000 0.315 111 I C 0.298 176.187 176.117 -0.379 0.000 1.262 111 I CA -0.888 60.136 61.300 -0.460 0.000 1.298 111 I CB 0.400 38.062 38.000 -0.564 0.000 1.257 111 I HN 0.284 nan 8.210 nan 0.000 0.444 112 W N 2.942 124.047 121.300 -0.324 0.000 2.293 112 W HA -0.048 4.612 4.660 -0.000 0.000 0.342 112 W C 1.363 177.662 176.519 -0.366 0.000 1.274 112 W CA -0.194 56.949 57.345 -0.336 0.000 1.290 112 W CB 0.221 29.409 29.460 -0.452 0.000 1.176 112 W HN 0.052 nan 8.180 nan 0.000 0.570 113 N N 0.904 119.523 118.700 -0.135 0.000 2.460 113 N HA 0.091 4.830 4.740 -0.001 0.000 0.193 113 N C -0.207 175.091 175.510 -0.352 0.000 1.080 113 N CA 0.357 53.142 53.050 -0.442 0.000 0.869 113 N CB 0.459 38.273 38.487 -1.121 0.000 1.201 113 N HN 0.278 nan 8.380 nan 0.000 0.457 114 R N -0.002 120.356 120.500 -0.237 0.000 2.515 114 R HA 0.364 4.704 4.340 -0.001 0.000 0.278 114 R C -1.737 174.395 176.300 -0.280 0.000 1.107 114 R CA -0.204 55.779 56.100 -0.196 0.000 0.945 114 R CB 1.397 31.707 30.300 0.017 0.000 1.219 114 R HN -0.192 nan 8.270 nan 0.000 0.434 115 S N 2.951 118.369 115.700 -0.470 0.000 2.500 115 S HA 0.640 5.110 4.470 -0.001 0.000 0.301 115 S C -1.483 172.751 174.600 -0.611 0.000 1.092 115 S CA -0.563 57.337 58.200 -0.500 0.000 1.030 115 S CB 0.948 63.744 63.200 -0.672 0.000 1.031 115 S HN 0.432 nan 8.310 nan 0.000 0.483 116 Y N 0.892 121.198 120.300 0.010 0.000 2.477 116 Y HA 0.611 5.161 4.550 -0.001 0.000 0.347 116 Y C -0.926 175.079 175.900 0.176 0.000 0.981 116 Y CA -0.981 57.138 58.100 0.030 0.000 1.033 116 Y CB 1.599 40.092 38.460 0.055 0.000 1.245 116 Y HN 0.681 nan 8.280 nan 0.000 0.455 117 F N 4.057 124.046 119.950 0.064 0.000 2.577 117 F HA 0.534 5.060 4.527 -0.001 0.000 0.344 117 F C -1.437 174.464 175.800 0.168 0.000 1.145 117 F CA -0.797 57.266 58.000 0.106 0.000 0.996 117 F CB 0.680 39.593 39.000 -0.146 0.000 1.248 117 F HN 0.349 nan 8.300 nan 0.000 0.447 118 L N 5.395 126.529 121.223 -0.148 0.000 2.360 118 L HA 0.339 4.679 4.340 -0.001 0.000 0.276 118 L C 0.091 176.971 176.870 0.017 0.000 1.121 118 L CA 0.117 54.945 54.840 -0.019 0.000 0.845 118 L CB 0.964 42.990 42.059 -0.054 0.000 1.143 118 L HN 0.557 nan 8.230 nan 0.000 0.452 119 T N 4.600 119.286 114.554 0.219 0.000 2.779 119 T HA 0.598 4.948 4.350 -0.001 0.000 0.280 119 T C -0.650 174.167 174.700 0.194 0.000 0.987 119 T CA -0.308 61.966 62.100 0.290 0.000 0.966 119 T CB 1.615 70.721 68.868 0.397 0.000 0.933 119 T HN 0.229 nan 8.240 nan 0.000 0.442 120 I N 4.723 125.402 120.570 0.182 0.000 2.647 120 I HA 0.513 4.682 4.170 -0.001 0.000 0.295 120 I C -2.493 173.761 176.117 0.230 0.000 1.078 120 I CA -2.449 58.944 61.300 0.156 0.000 1.048 120 I CB 1.991 40.049 38.000 0.096 0.000 1.239 120 I HN 0.382 nan 8.210 nan 0.000 0.421 121 P HA 0.048 nan 4.420 nan 0.000 0.268 121 P C 0.041 177.419 177.300 0.130 0.000 1.208 121 P CA 0.198 63.415 63.100 0.195 0.000 0.777 121 P CB 0.282 32.053 31.700 0.117 0.000 0.875 122 Y N 2.281 122.527 120.300 -0.091 0.000 2.114 122 Y HA -0.322 4.228 4.550 -0.001 0.000 0.282 122 Y C 1.784 177.510 175.900 -0.290 0.000 1.165 122 Y CA 2.048 59.816 58.100 -0.553 0.000 1.148 122 Y CB -0.349 37.685 38.460 -0.710 0.000 0.972 122 Y HN 0.368 nan 8.280 nan 0.000 0.504 123 E N 0.085 120.197 120.200 -0.146 0.000 2.153 123 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 123 E C 2.003 178.461 176.600 -0.237 0.000 0.988 123 E CA 1.410 57.689 56.400 -0.203 0.000 0.811 123 E CB -0.280 29.411 29.700 -0.016 0.000 0.746 123 E HN 0.527 nan 8.360 nan 0.000 0.466 124 E N 0.273 120.386 120.200 -0.145 0.000 2.072 124 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 124 E C 1.951 178.462 176.600 -0.148 0.000 0.982 124 E CA 0.974 57.309 56.400 -0.109 0.000 0.803 124 E CB -0.684 28.997 29.700 -0.031 0.000 0.755 124 E HN 0.325 nan 8.360 nan 0.000 0.453 125 C N 0.770 119.990 119.300 -0.133 0.000 2.429 125 C HA -0.042 4.417 4.460 -0.001 0.000 0.277 125 C C 2.646 177.427 174.990 -0.349 0.000 1.262 125 C CA 1.603 60.571 59.018 -0.084 0.000 1.733 125 C CB -0.942 26.905 27.740 0.178 0.000 2.010 125 C HN 0.506 nan 8.230 nan 0.000 0.483 126 K N 0.174 120.126 120.400 -0.748 0.000 2.057 126 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 126 K C 2.568 178.755 176.600 -0.688 0.000 1.049 126 K CA 1.495 56.968 56.287 -1.356 0.000 0.931 126 K CB -0.418 31.264 32.500 -1.363 0.000 0.714 126 K HN 0.553 nan 8.250 nan 0.000 0.440 127 R N 0.610 120.853 120.500 -0.429 0.000 2.075 127 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 127 R C 2.362 178.547 176.300 -0.193 0.000 1.140 127 R CA 1.776 57.722 56.100 -0.256 0.000 0.928 127 R CB -0.148 30.045 30.300 -0.178 0.000 0.834 127 R HN 0.173 nan 8.270 nan 0.000 0.429 128 R N -0.077 120.330 120.500 -0.156 0.000 2.113 128 R HA -0.228 4.112 4.340 -0.001 0.000 0.244 128 R C 2.457 178.712 176.300 -0.076 0.000 1.142 128 R CA 1.994 58.038 56.100 -0.095 0.000 0.953 128 R CB -0.486 29.778 30.300 -0.061 0.000 0.860 128 R HN 0.174 nan 8.270 nan 0.000 0.438 129 R N 1.336 121.770 120.500 -0.110 0.000 2.103 129 R HA -0.140 4.200 4.340 -0.001 0.000 0.242 129 R C 2.210 178.517 176.300 0.012 0.000 1.142 129 R CA 2.198 58.286 56.100 -0.019 0.000 0.960 129 R CB -0.389 29.823 30.300 -0.146 0.000 0.858 129 R HN 0.318 nan 8.270 nan 0.000 0.439 130 S N -1.438 114.201 115.700 -0.102 0.000 2.507 130 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 130 S C 1.638 176.213 174.600 -0.041 0.000 0.988 130 S CA 1.053 59.214 58.200 -0.065 0.000 0.944 130 S CB -0.471 62.661 63.200 -0.114 0.000 0.762 130 S HN 0.584 nan 8.310 nan 0.000 0.526 131 T N -1.311 113.213 114.554 -0.050 0.000 3.081 131 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 131 T C 0.552 175.206 174.700 -0.076 0.000 1.100 131 T CA -0.417 61.647 62.100 -0.060 0.000 1.038 131 T CB -0.220 68.609 68.868 -0.065 0.000 0.962 131 T HN 0.395 nan 8.240 nan 0.000 0.516 132 R N 1.008 121.464 120.500 -0.072 0.000 2.387 132 R HA 0.570 4.910 4.340 -0.001 0.000 0.314 132 R C -1.508 174.681 176.300 -0.185 0.000 0.958 132 R CA -0.607 55.370 56.100 -0.204 0.000 0.846 132 R CB 1.505 31.587 30.300 -0.362 0.000 1.147 132 R HN 0.101 nan 8.270 nan 0.000 0.447 133 V N 6.319 126.103 119.914 -0.217 0.000 2.368 133 V HA 0.235 4.355 4.120 -0.001 0.000 0.266 133 V C -0.445 175.520 176.094 -0.215 0.000 1.045 133 V CA -0.363 61.865 62.300 -0.120 0.000 0.899 133 V CB 0.186 31.952 31.823 -0.095 0.000 1.006 133 V HN 0.650 nan 8.190 nan 0.000 0.470 134 Y N 2.792 123.014 120.300 -0.129 0.000 2.418 134 Y HA 0.615 5.165 4.550 -0.001 0.000 0.327 134 Y C 0.490 176.276 175.900 -0.190 0.000 1.309 134 Y CA -0.702 57.290 58.100 -0.179 0.000 1.423 134 Y CB 0.837 39.160 38.460 -0.228 0.000 1.423 134 Y HN 0.514 nan 8.280 nan 0.000 0.532 135 Q N 2.483 122.247 119.800 -0.061 0.000 2.350 135 Q HA 0.389 4.729 4.340 -0.001 0.000 0.255 135 Q C -2.951 172.938 176.000 -0.185 0.000 0.951 135 Q CA -2.136 53.601 55.803 -0.111 0.000 0.751 135 Q CB 1.104 29.787 28.738 -0.091 0.000 1.296 135 Q HN 0.338 nan 8.270 nan 0.000 0.453 136 P HA 0.288 nan 4.420 nan 0.000 0.269 136 P C -2.532 174.659 177.300 -0.182 0.000 1.215 136 P CA -1.100 61.911 63.100 -0.148 0.000 0.780 136 P CB 0.110 31.744 31.700 -0.110 0.000 0.898 137 P HA 0.087 nan 4.420 nan 0.000 0.272 137 P C -0.548 176.639 177.300 -0.188 0.000 1.230 137 P CA 0.092 63.135 63.100 -0.094 0.000 0.788 137 P CB 0.209 31.877 31.700 -0.053 0.000 0.949 138 D N 0.586 120.904 120.400 -0.138 0.000 2.412 138 D HA 0.038 4.678 4.640 -0.001 0.000 0.257 138 D C 0.823 177.074 176.300 -0.080 0.000 1.217 138 D CA 0.513 54.407 54.000 -0.176 0.000 0.897 138 D CB 0.124 40.951 40.800 0.044 0.000 1.132 138 D HN 0.287 nan 8.370 nan 0.000 0.493 139 S N 2.831 118.458 115.700 -0.122 0.000 2.634 139 S HA 0.333 4.802 4.470 -0.001 0.000 0.254 139 S C -2.419 172.291 174.600 0.182 0.000 1.299 139 S CA -1.126 57.107 58.200 0.056 0.000 0.974 139 S CB 0.196 63.476 63.200 0.133 0.000 1.001 139 S HN 0.105 nan 8.310 nan 0.000 0.584 140 P HA 0.356 nan 4.420 nan 0.000 0.276 140 P C 0.641 178.117 177.300 0.293 0.000 1.253 140 P CA 0.861 64.077 63.100 0.192 0.000 0.766 140 P CB 0.421 32.202 31.700 0.134 0.000 0.845 141 G N 2.616 111.573 108.800 0.262 0.000 2.160 141 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.251 141 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.251 141 G C 0.743 175.792 174.900 0.248 0.000 1.008 141 G CA 0.220 45.484 45.100 0.274 0.000 0.724 141 G HN 0.510 nan 8.290 nan 0.000 0.514 142 Y N -0.208 120.146 120.300 0.089 0.000 2.242 142 Y HA 0.124 4.673 4.550 -0.001 0.000 0.291 142 Y C 2.301 178.121 175.900 -0.133 0.000 1.137 142 Y CA 2.045 60.041 58.100 -0.174 0.000 1.181 142 Y CB -0.391 38.057 38.460 -0.020 0.000 0.989 142 Y HN 0.349 nan 8.280 nan 0.000 0.527 143 F N 1.095 121.009 119.950 -0.061 0.000 2.102 143 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 143 F C 2.097 177.893 175.800 -0.005 0.000 1.105 143 F CA 2.354 60.317 58.000 -0.063 0.000 1.239 143 F CB -0.479 38.516 39.000 -0.008 0.000 0.991 143 F HN 0.064 nan 8.300 nan 0.000 0.474 144 D N -0.503 119.918 120.400 0.035 0.000 2.162 144 D HA -0.047 4.593 4.640 -0.001 0.000 0.203 144 D C 2.368 178.634 176.300 -0.056 0.000 0.967 144 D CA 1.358 55.379 54.000 0.035 0.000 0.840 144 D CB -0.731 40.169 40.800 0.167 0.000 0.972 144 D HN 0.456 nan 8.370 nan 0.000 0.482 145 G N -1.079 107.615 108.800 -0.177 0.000 2.551 145 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 145 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 145 G C 1.325 175.953 174.900 -0.454 0.000 1.137 145 G CA 0.715 45.654 45.100 -0.269 0.000 0.798 145 G HN 0.316 nan 8.290 nan 0.000 0.536 146 H N -2.071 116.545 119.070 -0.757 0.000 1.855 146 H HA 0.182 4.738 4.556 -0.001 0.000 0.178 146 H C 2.286 177.334 175.328 -0.466 0.000 0.923 146 H CA 0.577 56.238 56.048 -0.646 0.000 0.993 146 H CB 0.051 29.203 29.762 -1.018 0.000 1.078 146 H HN -0.072 nan 8.280 nan 0.000 0.349 147 V N 1.030 120.618 119.914 -0.543 0.000 2.231 147 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 147 V C 2.305 178.220 176.094 -0.298 0.000 1.054 147 V CA 2.305 64.377 62.300 -0.380 0.000 1.015 147 V CB -0.788 30.876 31.823 -0.265 0.000 0.638 147 V HN 0.572 nan 8.190 nan 0.000 0.444 148 W N 1.176 122.103 121.300 -0.621 0.000 2.378 148 W HA -0.021 4.638 4.660 -0.000 0.000 0.313 148 W C -1.035 175.417 176.519 -0.111 0.000 1.197 148 W CA 0.897 58.033 57.345 -0.348 0.000 1.304 148 W CB -1.159 28.075 29.460 -0.376 0.000 1.148 148 W HN 0.285 nan 8.180 nan 0.000 0.494 152 L N 1.969 122.804 121.223 -0.646 0.000 2.079 152 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 152 L C 2.375 179.028 176.870 -0.362 0.000 1.081 152 L CA 2.317 56.807 54.840 -0.584 0.000 0.752 152 L CB -0.404 41.447 42.059 -0.347 0.000 0.896 152 L HN 0.295 nan 8.230 nan 0.000 0.433 153 K N -0.572 119.691 120.400 -0.228 0.000 2.211 153 K HA -0.238 4.081 4.320 -0.001 0.000 0.203 153 K C 2.249 178.803 176.600 -0.076 0.000 1.050 153 K CA 1.195 57.406 56.287 -0.127 0.000 0.945 153 K CB -0.120 32.332 32.500 -0.079 0.000 0.732 153 K HN 0.215 nan 8.250 nan 0.000 0.451 154 Y N 0.980 121.142 120.300 -0.231 0.000 2.243 154 Y HA -0.002 4.548 4.550 -0.001 0.000 0.293 154 Y C 1.912 177.685 175.900 -0.212 0.000 1.124 154 Y CA 0.940 58.941 58.100 -0.165 0.000 1.159 154 Y CB -0.023 38.377 38.460 -0.100 0.000 1.008 154 Y HN -0.067 nan 8.280 nan 0.000 0.527 155 R N 0.800 121.006 120.500 -0.490 0.000 2.105 155 R HA -0.207 4.133 4.340 -0.001 0.000 0.239 155 R C 2.287 178.337 176.300 -0.417 0.000 1.135 155 R CA 1.743 57.485 56.100 -0.597 0.000 0.967 155 R CB -0.915 28.996 30.300 -0.647 0.000 0.861 155 R HN 0.578 nan 8.270 nan 0.000 0.442 156 Q N 0.326 119.944 119.800 -0.304 0.000 2.123 156 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 156 Q C 0.088 175.980 176.000 -0.179 0.000 0.966 156 Q CA 0.907 56.582 55.803 -0.213 0.000 0.845 156 Q CB 0.286 28.930 28.738 -0.157 0.000 0.907 156 Q HN 0.412 nan 8.270 nan 0.000 0.439 160 D N 0.976 121.270 120.400 -0.177 0.000 2.240 160 D HA 0.050 4.690 4.640 -0.001 0.000 0.206 160 D C 0.820 177.003 176.300 -0.194 0.000 0.963 160 D CA 0.147 54.061 54.000 -0.144 0.000 0.863 160 D CB 0.719 41.465 40.800 -0.091 0.000 0.973 160 D HN 0.238 nan 8.370 nan 0.000 0.501 161 I N 2.473 122.848 120.570 -0.325 0.000 3.163 161 I HA -0.203 3.967 4.170 -0.001 0.000 0.332 161 I C 1.926 177.795 176.117 -0.413 0.000 1.205 161 I CA 0.852 61.793 61.300 -0.599 0.000 1.473 161 I CB 0.469 37.853 38.000 -1.027 0.000 1.300 161 I HN 0.121 nan 8.210 nan 0.000 0.532 162 T N 2.125 116.533 114.554 -0.243 0.000 3.015 162 T HA 0.049 4.398 4.350 -0.001 0.000 0.250 162 T C 0.184 174.886 174.700 0.003 0.000 1.057 162 T CA -0.595 61.470 62.100 -0.058 0.000 1.066 162 T CB -0.001 68.912 68.868 0.074 0.000 0.959 162 T HN 0.693 nan 8.240 nan 0.000 0.488 163 W N 1.318 122.579 121.300 -0.066 0.000 2.181 163 W HA 0.694 5.354 4.660 -0.000 0.000 0.415 163 W C -0.043 176.398 176.519 -0.131 0.000 1.689 163 W CA -1.289 56.007 57.345 -0.081 0.000 1.859 163 W CB 0.479 29.902 29.460 -0.061 0.000 1.425 163 W HN -0.006 nan 8.180 nan 0.000 0.713 164 E N 1.098 121.370 120.200 0.120 0.000 2.115 164 E HA 0.350 4.700 4.350 -0.001 0.000 0.282 164 E C -1.467 175.037 176.600 -0.160 0.000 0.987 164 E CA -0.552 55.806 56.400 -0.069 0.000 0.797 164 E CB 1.169 30.858 29.700 -0.018 0.000 1.086 164 E HN 0.407 nan 8.360 nan 0.000 0.397 165 V N 5.218 124.904 119.914 -0.381 0.000 2.398 165 V HA 0.188 4.308 4.120 -0.001 0.000 0.286 165 V C -0.044 175.776 176.094 -0.456 0.000 1.026 165 V CA -0.798 61.163 62.300 -0.565 0.000 0.868 165 V CB 1.725 33.011 31.823 -0.895 0.000 0.982 165 V HN 0.501 nan 8.190 nan 0.000 0.443 166 V N 6.186 125.868 119.914 -0.387 0.000 2.368 166 V HA 0.287 4.407 4.120 -0.001 0.000 0.266 166 V C -0.496 175.558 176.094 -0.066 0.000 1.045 166 V CA -0.528 61.695 62.300 -0.129 0.000 0.899 166 V CB 0.240 32.042 31.823 -0.035 0.000 1.006 166 V HN 0.686 nan 8.190 nan 0.000 0.470 167 Y N 5.527 125.908 120.300 0.135 0.000 2.335 167 Y HA 0.500 5.050 4.550 -0.000 0.000 0.331 167 Y C 0.368 176.389 175.900 0.202 0.000 1.094 167 Y CA -0.208 58.018 58.100 0.209 0.000 1.253 167 Y CB 0.628 39.176 38.460 0.146 0.000 1.203 167 Y HN 0.429 nan 8.280 nan 0.000 0.508 168 L N 2.794 124.216 121.223 0.331 0.000 2.330 168 L HA 0.411 4.751 4.340 -0.001 0.000 0.271 168 L C -0.475 176.522 176.870 0.211 0.000 1.013 168 L CA -1.099 53.877 54.840 0.226 0.000 0.816 168 L CB 1.505 43.662 42.059 0.164 0.000 1.287 168 L HN 0.485 nan 8.230 nan 0.000 0.435 169 D N 0.943 121.435 120.400 0.153 0.000 2.428 169 D HA 0.181 4.821 4.640 -0.001 0.000 0.221 169 D C 0.894 177.255 176.300 0.101 0.000 1.123 169 D CA -0.190 53.889 54.000 0.132 0.000 0.869 169 D CB 1.872 42.736 40.800 0.106 0.000 1.032 169 D HN 0.690 nan 8.370 nan 0.000 0.506 170 G N 2.253 111.114 108.800 0.100 0.000 2.776 170 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.209 170 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.209 170 G C 1.339 176.272 174.900 0.055 0.000 1.145 170 G CA 1.047 46.188 45.100 0.068 0.000 0.791 170 G HN 0.552 nan 8.290 nan 0.000 0.530 171 T N -2.288 112.303 114.554 0.062 0.000 3.057 171 T HA 0.249 4.599 4.350 -0.001 0.000 0.254 171 T C 1.215 175.939 174.700 0.041 0.000 1.094 171 T CA -0.063 62.065 62.100 0.047 0.000 1.088 171 T CB 0.291 69.191 68.868 0.052 0.000 0.934 171 T HN 0.131 nan 8.240 nan 0.000 0.497 172 K N 1.846 122.275 120.400 0.048 0.000 2.156 172 K HA 0.300 4.619 4.320 -0.001 0.000 0.242 172 K C 0.616 177.237 176.600 0.036 0.000 1.033 172 K CA -0.220 56.093 56.287 0.043 0.000 0.878 172 K CB 0.319 32.850 32.500 0.051 0.000 1.057 172 K HN 0.257 nan 8.250 nan 0.000 0.505 173 S N 0.266 115.987 115.700 0.035 0.000 2.566 173 S HA -0.091 4.378 4.470 -0.001 0.000 0.280 173 S C 1.189 175.812 174.600 0.038 0.000 1.343 173 S CA 0.106 58.324 58.200 0.031 0.000 1.036 173 S CB 0.784 64.004 63.200 0.032 0.000 0.866 173 S HN 0.663 nan 8.310 nan 0.000 0.526 174 E N 1.691 121.908 120.200 0.029 0.000 2.152 174 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 174 E C 1.682 178.317 176.600 0.058 0.000 0.983 174 E CA 1.443 57.859 56.400 0.028 0.000 0.818 174 E CB -0.067 29.633 29.700 0.000 0.000 0.758 174 E HN 0.919 nan 8.360 nan 0.000 0.467 175 E N -0.221 120.017 120.200 0.065 0.000 2.230 175 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 175 E C 1.365 178.054 176.600 0.149 0.000 0.987 175 E CA 0.959 57.437 56.400 0.129 0.000 0.841 175 E CB -0.020 29.732 29.700 0.086 0.000 0.783 175 E HN 0.107 nan 8.360 nan 0.000 0.481 176 D N 1.141 121.591 120.400 0.084 0.000 2.117 176 D HA -0.078 4.562 4.640 -0.001 0.000 0.198 176 D C 1.904 178.237 176.300 0.054 0.000 0.982 176 D CA 0.940 54.975 54.000 0.059 0.000 0.828 176 D CB -0.015 40.812 40.800 0.044 0.000 0.967 176 D HN 0.176 nan 8.370 nan 0.000 0.464 177 L N -0.391 120.874 121.223 0.070 0.000 2.056 177 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 177 L C 2.182 179.088 176.870 0.061 0.000 1.078 177 L CA 0.575 55.448 54.840 0.055 0.000 0.749 177 L CB -0.382 41.710 42.059 0.056 0.000 0.901 177 L HN 0.047 nan 8.230 nan 0.000 0.433 178 F N 1.016 120.938 119.950 -0.047 0.000 2.069 178 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 178 F C 2.141 177.923 175.800 -0.030 0.000 1.113 178 F CA 1.655 59.615 58.000 -0.067 0.000 1.214 178 F CB -0.482 38.459 39.000 -0.100 0.000 0.978 178 F HN -0.127 nan 8.300 nan 0.000 0.474 179 L N 0.058 121.115 121.223 -0.277 0.000 2.131 179 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 179 L C 2.684 179.457 176.870 -0.162 0.000 1.092 179 L CA 1.735 56.383 54.840 -0.320 0.000 0.759 179 L CB -0.861 41.131 42.059 -0.111 0.000 0.903 179 L HN 0.345 nan 8.230 nan 0.000 0.435 180 Q N -0.022 119.725 119.800 -0.089 0.000 2.084 180 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 180 Q C 2.198 178.158 176.000 -0.067 0.000 0.978 180 Q CA 1.864 57.640 55.803 -0.045 0.000 0.844 180 Q CB 0.110 28.846 28.738 -0.004 0.000 0.898 180 Q HN 0.368 nan 8.270 nan 0.000 0.426 181 V N 0.086 119.915 119.914 -0.142 0.000 2.379 181 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 181 V C 1.996 178.037 176.094 -0.088 0.000 1.044 181 V CA 1.866 64.029 62.300 -0.229 0.000 1.036 181 V CB -0.957 30.615 31.823 -0.418 0.000 0.664 181 V HN 0.465 nan 8.190 nan 0.000 0.453 182 Y N 1.213 121.310 120.300 -0.339 0.000 2.114 182 Y HA -0.333 4.216 4.550 -0.001 0.000 0.282 182 Y C 2.687 178.466 175.900 -0.202 0.000 1.165 182 Y CA 2.164 60.052 58.100 -0.354 0.000 1.148 182 Y CB 0.115 38.130 38.460 -0.742 0.000 0.972 182 Y HN 0.366 nan 8.280 nan 0.000 0.504 183 E N -0.349 119.748 120.200 -0.171 0.000 2.017 183 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 183 E C 1.857 178.383 176.600 -0.123 0.000 0.997 183 E CA 1.292 57.584 56.400 -0.181 0.000 0.804 183 E CB -0.343 29.302 29.700 -0.092 0.000 0.757 183 E HN 0.417 nan 8.360 nan 0.000 0.448 184 D N 0.623 121.004 120.400 -0.031 0.000 2.158 184 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 184 D C 1.790 178.122 176.300 0.054 0.000 0.995 184 D CA 0.806 54.836 54.000 0.051 0.000 0.846 184 D CB -0.039 40.863 40.800 0.170 0.000 0.941 184 D HN 0.004 nan 8.370 nan 0.000 0.456 185 L N 0.237 121.479 121.223 0.031 0.000 2.201 185 L HA 0.024 4.364 4.340 -0.001 0.000 0.212 185 L C 2.159 178.937 176.870 -0.153 0.000 1.105 185 L CA 0.999 55.843 54.840 0.007 0.000 0.775 185 L CB -0.302 41.792 42.059 0.060 0.000 0.913 185 L HN 0.220 nan 8.230 nan 0.000 0.440 186 I N -1.978 118.469 120.570 -0.205 0.000 3.030 186 I HA -0.129 4.040 4.170 -0.001 0.000 0.270 186 I C 1.515 177.544 176.117 -0.148 0.000 1.211 186 I CA 0.332 61.497 61.300 -0.225 0.000 1.479 186 I CB -0.154 37.661 38.000 -0.309 0.000 1.105 186 I HN 0.234 nan 8.210 nan 0.000 0.447 187 Q N 0.644 120.381 119.800 -0.104 0.000 2.322 187 Q HA 0.013 4.352 4.340 -0.001 0.000 0.203 187 Q C 1.186 177.170 176.000 -0.026 0.000 0.923 187 Q CA 0.379 56.149 55.803 -0.056 0.000 0.949 187 Q CB 0.402 29.121 28.738 -0.032 0.000 1.039 187 Q HN 0.391 nan 8.270 nan 0.000 0.496 188 E N -0.570 119.601 120.200 -0.049 0.000 2.414 188 E HA 0.100 4.450 4.350 -0.001 0.000 0.208 188 E C 1.495 178.025 176.600 -0.118 0.000 0.820 188 E CA 0.120 56.516 56.400 -0.007 0.000 1.143 188 E CB 0.491 30.255 29.700 0.108 0.000 1.150 188 E HN 0.276 nan 8.360 nan 0.000 0.540 189 L N 0.859 121.936 121.223 -0.243 0.000 2.418 189 L HA 0.084 4.424 4.340 -0.001 0.000 0.218 189 L C 2.324 179.115 176.870 -0.132 0.000 1.125 189 L CA 0.666 55.341 54.840 -0.275 0.000 0.835 189 L CB -0.287 41.587 42.059 -0.308 0.000 0.953 189 L HN 0.030 nan 8.230 nan 0.000 0.454 190 A N 0.424 123.185 122.820 -0.099 0.000 1.902 190 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 190 A C 1.870 179.434 177.584 -0.034 0.000 1.181 190 A CA 1.212 53.212 52.037 -0.061 0.000 0.623 190 A CB -0.230 18.738 19.000 -0.053 0.000 0.818 190 A HN 0.289 nan 8.150 nan 0.000 0.443 191 K N 0.181 120.568 120.400 -0.021 0.000 2.665 191 K HA 0.096 4.416 4.320 -0.001 0.000 0.214 191 K C -0.118 176.492 176.600 0.017 0.000 1.032 191 K CA 0.100 56.390 56.287 0.005 0.000 1.198 191 K CB 0.045 32.559 32.500 0.023 0.000 0.941 191 K HN 0.459 nan 8.250 nan 0.000 0.491 192 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 192 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 192 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481