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 2qij_1_D DATA FIRST_RESID -7 DATA SEQUENCE TMITDSLEFH IDPYKEFGAT VELLSFLPSD FFPSVRDLLD TAAALYRDAL DATA SEQUENCE ESPEHCSPHH TALRQAILCW GDLMTLATWV GTNLEDPASR DLVVSYVNTN DATA SEQUENCE VGLKFRQLLW FHISCLTFGR ETVLEYLVSF GVWIRTPPAY RPPNAPILST DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -7 T HA 0.000 nan 4.350 nan 0.000 0.228 -7 T C 0.000 174.704 174.700 0.007 0.000 1.109 -7 T CA 0.000 62.104 62.100 0.007 0.000 1.349 -7 T CB 0.000 68.874 68.868 0.010 0.000 0.612 -6 M N -0.132 119.472 119.600 0.007 0.000 1.474 -6 M HA 0.402 4.882 4.480 -0.000 0.000 0.250 -6 M C 0.782 177.085 176.300 0.005 0.000 0.846 -6 M CA 1.428 56.731 55.300 0.005 0.000 0.945 -6 M CB -0.210 32.392 32.600 0.003 0.000 1.947 -6 M HN 1.046 nan 8.290 nan 0.000 0.769 -5 I N -4.521 116.053 120.570 0.008 0.000 4.459 -5 I HA -0.145 4.025 4.170 -0.000 0.000 0.244 -5 I C -0.426 175.700 176.117 0.014 0.000 0.460 -5 I CA 0.737 62.045 61.300 0.013 0.000 1.392 -5 I CB -1.136 36.872 38.000 0.013 0.000 3.602 -5 I HN 0.196 nan 8.210 nan 0.000 1.096 -4 T N 2.850 117.407 114.554 0.005 0.000 2.847 -4 T HA 0.684 5.034 4.350 -0.000 0.000 0.291 -4 T C -0.790 173.900 174.700 -0.016 0.000 0.998 -4 T CA 0.005 62.104 62.100 -0.003 0.000 0.967 -4 T CB 2.112 70.974 68.868 -0.011 0.000 0.954 -4 T HN 0.511 nan 8.240 nan 0.000 0.441 -3 D N 0.758 121.146 120.400 -0.019 0.000 4.881 -3 D HA 0.278 4.918 4.640 -0.000 0.000 0.314 -3 D C 1.051 177.319 176.300 -0.053 0.000 1.803 -3 D CA -0.289 53.685 54.000 -0.043 0.000 0.989 -3 D CB 0.084 40.869 40.800 -0.025 0.000 1.581 -3 D HN 0.410 nan 8.370 nan 0.000 0.690 -2 S N 0.404 116.088 115.700 -0.026 0.000 2.240 -2 S HA 0.245 4.715 4.470 -0.000 0.000 0.154 -2 S C 0.639 175.278 174.600 0.065 0.000 1.332 -2 S CA -0.390 57.810 58.200 0.001 0.000 2.219 -2 S CB -0.629 62.577 63.200 0.010 0.000 0.433 -2 S HN 0.373 nan 8.310 nan 0.000 0.355 -1 L N 2.385 123.650 121.223 0.070 0.000 3.574 -1 L HA -0.188 4.152 4.340 -0.000 0.000 0.416 -1 L C 0.287 177.224 176.870 0.113 0.000 1.112 -1 L CA 0.878 55.772 54.840 0.089 0.000 0.745 -1 L CB -0.449 41.648 42.059 0.062 0.000 1.110 -1 L HN 0.626 nan 8.230 nan 0.000 0.747 0 E N 2.836 123.126 120.200 0.150 0.000 4.073 0 E HA -0.131 4.219 4.350 -0.000 0.000 0.374 0 E C -0.743 176.008 176.600 0.252 0.000 0.711 0 E CA 0.167 56.662 56.400 0.158 0.000 1.448 0 E CB -1.196 28.579 29.700 0.125 0.000 1.729 0 E HN 0.457 nan 8.360 nan 0.000 0.352 1 F N 1.026 121.023 119.950 0.078 0.000 3.287 1 F HA 0.252 4.779 4.527 -0.000 0.000 0.379 1 F C 0.256 176.112 175.800 0.093 0.000 1.268 1 F CA -0.464 57.582 58.000 0.078 0.000 1.220 1 F CB 0.648 39.675 39.000 0.046 0.000 1.687 1 F HN 0.058 nan 8.300 nan 0.000 0.648 2 H N 5.027 123.975 119.070 -0.202 0.000 2.487 2 H HA 0.469 5.025 4.556 -0.000 0.000 0.290 2 H C -0.139 175.144 175.328 -0.074 0.000 1.081 2 H CA 0.065 56.070 56.048 -0.073 0.000 1.116 2 H CB 0.127 29.844 29.762 -0.075 0.000 1.560 2 H HN 0.445 nan 8.280 nan 0.000 0.548 3 I N 1.704 122.191 120.570 -0.139 0.000 2.436 3 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 3 I C -0.188 175.871 176.117 -0.097 0.000 1.083 3 I CA 0.182 61.421 61.300 -0.102 0.000 1.372 3 I CB 0.365 38.335 38.000 -0.049 0.000 1.408 3 I HN 0.368 nan 8.210 nan 0.000 0.516 4 D N 10.303 130.637 120.400 -0.110 0.000 2.427 4 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 4 D C -1.394 174.892 176.300 -0.023 0.000 1.076 4 D CA -2.098 51.859 54.000 -0.072 0.000 0.849 4 D CB 1.629 42.375 40.800 -0.091 0.000 1.052 4 D HN 0.263 nan 8.370 nan 0.000 0.515 5 P HA -0.189 nan 4.420 nan 0.000 0.222 5 P C 0.382 177.515 177.300 -0.278 0.000 1.139 5 P CA 1.158 64.135 63.100 -0.205 0.000 0.790 5 P CB 0.106 31.571 31.700 -0.391 0.000 0.757 6 Y N -1.417 118.877 120.300 -0.010 0.000 2.423 6 Y HA 0.243 4.793 4.550 -0.000 0.000 0.257 6 Y C 2.476 178.396 175.900 0.033 0.000 1.087 6 Y CA -0.218 57.836 58.100 -0.076 0.000 1.258 6 Y CB -0.219 38.074 38.460 -0.278 0.000 1.237 6 Y HN -0.217 nan 8.280 nan 0.000 0.517 7 K N 1.658 122.149 120.400 0.151 0.000 2.001 7 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 7 K C 2.015 178.674 176.600 0.098 0.000 1.050 7 K CA 2.338 58.686 56.287 0.101 0.000 0.934 7 K CB -0.189 32.349 32.500 0.064 0.000 0.718 7 K HN 0.474 nan 8.250 nan 0.000 0.443 8 E N -0.556 119.678 120.200 0.057 0.000 2.333 8 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 8 E C 0.392 176.853 176.600 -0.232 0.000 1.007 8 E CA 0.835 57.165 56.400 -0.118 0.000 0.845 8 E CB -0.126 29.432 29.700 -0.237 0.000 0.766 8 E HN 0.360 nan 8.360 nan 0.000 0.507 9 F N 0.812 120.817 119.950 0.091 0.000 2.819 9 F HA 0.382 4.909 4.527 -0.000 0.000 0.294 9 F C 1.385 177.315 175.800 0.217 0.000 1.166 9 F CA 0.126 58.237 58.000 0.185 0.000 1.374 9 F CB 0.798 40.017 39.000 0.365 0.000 0.956 9 F HN 0.110 nan 8.300 nan 0.000 0.509 10 G N 0.894 109.826 108.800 0.219 0.000 2.296 10 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.282 10 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.282 10 G C 0.225 175.220 174.900 0.158 0.000 1.014 10 G CA 0.369 45.567 45.100 0.164 0.000 0.812 10 G HN 0.776 nan 8.290 nan 0.000 0.508 11 A N -1.627 121.275 122.820 0.135 0.000 2.483 11 A HA 1.068 5.388 4.320 -0.000 0.000 0.286 11 A C 0.161 177.716 177.584 -0.048 0.000 1.207 11 A CA 0.490 52.512 52.037 -0.026 0.000 0.764 11 A CB 1.579 20.448 19.000 -0.218 0.000 1.341 11 A HN 1.831 nan 8.150 nan 0.000 0.428 12 T N -3.259 111.196 114.554 -0.164 0.000 2.883 12 T HA 0.470 4.820 4.350 -0.000 0.000 0.296 12 T C 0.751 175.290 174.700 -0.267 0.000 1.117 12 T CA 0.210 62.244 62.100 -0.111 0.000 1.006 12 T CB 0.961 69.786 68.868 -0.071 0.000 1.191 12 T HN 1.673 nan 8.240 nan 0.000 0.508 13 V N 0.776 120.628 119.914 -0.103 0.000 2.343 13 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 13 V C 2.394 178.390 176.094 -0.163 0.000 1.051 13 V CA 2.571 64.791 62.300 -0.133 0.000 1.036 13 V CB -0.912 30.939 31.823 0.046 0.000 0.654 13 V HN 1.046 nan 8.190 nan 0.000 0.451 14 E N -0.542 119.598 120.200 -0.100 0.000 2.219 14 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 14 E C 1.991 178.535 176.600 -0.094 0.000 0.998 14 E CA 1.914 58.276 56.400 -0.063 0.000 0.818 14 E CB -0.045 29.641 29.700 -0.023 0.000 0.741 14 E HN 0.731 nan 8.360 nan 0.000 0.477 15 L N -0.145 120.951 121.223 -0.213 0.000 2.117 15 L HA -0.061 4.279 4.340 -0.000 0.000 0.200 15 L C 2.217 178.844 176.870 -0.405 0.000 1.110 15 L CA 0.849 55.469 54.840 -0.367 0.000 0.774 15 L CB -0.498 41.318 42.059 -0.405 0.000 0.934 15 L HN 0.042 nan 8.230 nan 0.000 0.456 16 L N 1.050 122.042 121.223 -0.385 0.000 2.391 16 L HA -0.374 3.966 4.340 -0.000 0.000 0.219 16 L C 2.774 179.565 176.870 -0.132 0.000 1.093 16 L CA 1.648 56.328 54.840 -0.266 0.000 0.792 16 L CB -1.465 40.386 42.059 -0.345 0.000 0.888 16 L HN 0.718 nan 8.230 nan 0.000 0.443 17 S N -0.031 115.614 115.700 -0.091 0.000 2.393 17 S HA -0.331 4.139 4.470 -0.000 0.000 0.234 17 S C 1.936 176.622 174.600 0.143 0.000 1.064 17 S CA 1.913 60.133 58.200 0.034 0.000 1.088 17 S CB -0.707 62.542 63.200 0.082 0.000 0.939 17 S HN 0.354 nan 8.310 nan 0.000 0.448 18 F N 1.797 121.682 119.950 -0.109 0.000 2.085 18 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 18 F C 1.445 177.150 175.800 -0.159 0.000 1.096 18 F CA 0.178 58.127 58.000 -0.086 0.000 1.227 18 F CB -1.304 37.648 39.000 -0.080 0.000 0.983 18 F HN 0.228 nan 8.300 nan 0.000 0.482 19 L N 2.924 124.033 121.223 -0.189 0.000 2.477 19 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 19 L C -1.868 174.853 176.870 -0.248 0.000 1.157 19 L CA -1.718 52.724 54.840 -0.664 0.000 0.889 19 L CB -0.008 41.355 42.059 -1.161 0.000 1.158 19 L HN -0.165 nan 8.230 nan 0.000 0.473 20 P HA 0.001 nan 4.420 nan 0.000 0.263 20 P C 0.652 178.066 177.300 0.191 0.000 1.195 20 P CA -0.156 62.981 63.100 0.061 0.000 0.762 20 P CB 0.944 32.730 31.700 0.143 0.000 0.799 21 S N 2.822 118.601 115.700 0.131 0.000 2.380 21 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 21 S C 1.314 176.018 174.600 0.174 0.000 1.043 21 S CA 1.744 59.973 58.200 0.048 0.000 1.038 21 S CB -1.159 61.990 63.200 -0.086 0.000 0.872 21 S HN 0.601 nan 8.310 nan 0.000 0.456 22 D N 0.755 121.256 120.400 0.169 0.000 2.392 22 D HA -0.110 4.530 4.640 -0.000 0.000 0.228 22 D C 1.160 177.606 176.300 0.244 0.000 1.003 22 D CA 0.227 54.324 54.000 0.162 0.000 0.917 22 D CB -0.592 40.280 40.800 0.120 0.000 0.890 22 D HN 0.592 nan 8.370 nan 0.000 0.532 23 F N 0.459 120.499 119.950 0.150 0.000 2.746 23 F HA 0.294 4.821 4.527 0.000 0.000 0.297 23 F C -0.221 175.512 175.800 -0.111 0.000 1.113 23 F CA -1.197 56.795 58.000 -0.013 0.000 1.367 23 F CB -0.162 38.729 39.000 -0.182 0.000 1.111 23 F HN -0.335 nan 8.300 nan 0.000 0.590 24 F N 3.688 123.535 119.950 -0.172 0.000 2.429 24 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 24 F C -1.598 174.031 175.800 -0.284 0.000 1.109 24 F CA -3.333 54.448 58.000 -0.364 0.000 1.232 24 F CB -0.604 38.275 39.000 -0.203 0.000 1.157 24 F HN -0.101 nan 8.300 nan 0.000 0.564 25 P HA 0.101 nan 4.420 nan 0.000 0.277 25 P C -0.496 176.804 177.300 -0.000 0.000 1.276 25 P CA -0.588 62.469 63.100 -0.071 0.000 0.788 25 P CB 0.397 32.050 31.700 -0.079 0.000 1.114 26 S N -0.818 114.880 115.700 -0.003 0.000 2.560 26 S HA 0.024 4.494 4.470 -0.000 0.000 0.284 26 S C 1.425 176.020 174.600 -0.007 0.000 1.327 26 S CA -0.485 57.717 58.200 0.003 0.000 1.055 26 S CB -0.245 62.964 63.200 0.016 0.000 0.868 26 S HN 0.187 nan 8.310 nan 0.000 0.506 27 V N 4.209 124.091 119.914 -0.054 0.000 2.282 27 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 27 V C 2.790 178.873 176.094 -0.018 0.000 1.057 27 V CA 2.584 64.814 62.300 -0.117 0.000 1.032 27 V CB -1.288 30.243 31.823 -0.486 0.000 0.645 27 V HN 1.008 nan 8.190 nan 0.000 0.447 28 R N 0.699 121.216 120.500 0.028 0.000 2.147 28 R HA -0.209 4.131 4.340 -0.000 0.000 0.225 28 R C 2.048 178.382 176.300 0.057 0.000 1.120 28 R CA 2.527 58.669 56.100 0.070 0.000 0.891 28 R CB -1.156 29.189 30.300 0.075 0.000 0.822 28 R HN 0.496 nan 8.270 nan 0.000 0.433 29 D N 0.214 120.639 120.400 0.041 0.000 2.303 29 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 29 D C 1.954 178.279 176.300 0.041 0.000 1.011 29 D CA 1.913 55.934 54.000 0.035 0.000 0.860 29 D CB -0.448 40.364 40.800 0.020 0.000 0.961 29 D HN 0.185 nan 8.370 nan 0.000 0.453 30 L N 0.358 121.602 121.223 0.036 0.000 1.997 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 30 L C 2.808 179.706 176.870 0.048 0.000 1.074 30 L CA 1.341 56.202 54.840 0.034 0.000 0.763 30 L CB -1.272 40.792 42.059 0.009 0.000 0.890 30 L HN 0.183 nan 8.230 nan 0.000 0.434 31 L N -0.577 120.692 121.223 0.078 0.000 1.956 31 L HA -0.294 4.046 4.340 -0.000 0.000 0.216 31 L C 2.379 179.305 176.870 0.094 0.000 1.073 31 L CA 1.606 56.515 54.840 0.114 0.000 0.762 31 L CB -0.747 41.402 42.059 0.150 0.000 0.889 31 L HN 0.249 nan 8.230 nan 0.000 0.433 32 D N -0.491 119.958 120.400 0.082 0.000 2.192 32 D HA -0.216 4.424 4.640 -0.000 0.000 0.189 32 D C 2.122 178.463 176.300 0.068 0.000 1.007 32 D CA 2.142 56.183 54.000 0.069 0.000 0.859 32 D CB -0.373 40.460 40.800 0.055 0.000 0.936 32 D HN 0.331 nan 8.370 nan 0.000 0.447 33 T N 0.367 114.961 114.554 0.067 0.000 2.708 33 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 33 T C 2.000 176.780 174.700 0.133 0.000 1.037 33 T CA 1.724 63.871 62.100 0.080 0.000 1.146 33 T CB -0.501 68.409 68.868 0.068 0.000 0.865 33 T HN 0.245 nan 8.240 nan 0.000 0.435 34 A N 1.704 124.597 122.820 0.121 0.000 1.903 34 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 34 A C 2.646 180.364 177.584 0.224 0.000 1.191 34 A CA 2.185 54.328 52.037 0.177 0.000 0.638 34 A CB -1.208 17.831 19.000 0.066 0.000 0.823 34 A HN 0.543 nan 8.150 nan 0.000 0.451 35 A N -0.533 122.368 122.820 0.134 0.000 1.969 35 A HA 0.236 4.556 4.320 -0.000 0.000 0.218 35 A C 2.456 180.077 177.584 0.061 0.000 1.169 35 A CA 1.830 53.927 52.037 0.100 0.000 0.635 35 A CB -0.910 18.138 19.000 0.081 0.000 0.810 35 A HN 1.139 nan 8.150 nan 0.000 0.445 36 A N -0.227 122.626 122.820 0.054 0.000 2.019 36 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 36 A C 1.531 179.076 177.584 -0.066 0.000 1.164 36 A CA 1.484 53.524 52.037 0.005 0.000 0.644 36 A CB -0.500 18.508 19.000 0.013 0.000 0.805 36 A HN 0.842 nan 8.150 nan 0.000 0.449 37 L N -5.717 115.445 121.223 -0.101 0.000 3.431 37 L HA 0.488 4.828 4.340 -0.000 0.000 0.316 37 L C 0.077 176.300 176.870 -1.077 0.000 1.305 37 L CA -0.283 54.259 54.840 -0.496 0.000 0.995 37 L CB 0.016 41.710 42.059 -0.609 0.000 1.411 37 L HN 0.200 nan 8.230 nan 0.000 0.610 38 Y N -1.415 118.879 120.300 -0.011 0.000 2.831 38 Y HA 0.186 4.736 4.550 -0.000 0.000 0.296 38 Y C 2.094 178.015 175.900 0.035 0.000 0.958 38 Y CA -0.650 57.454 58.100 0.006 0.000 1.179 38 Y CB 0.198 38.614 38.460 -0.073 0.000 1.436 38 Y HN -0.023 nan 8.280 nan 0.000 0.588 39 R N 1.535 122.101 120.500 0.110 0.000 2.171 39 R HA -0.226 4.114 4.340 -0.000 0.000 0.232 39 R C 1.256 177.606 176.300 0.084 0.000 1.116 39 R CA 2.845 59.000 56.100 0.092 0.000 0.901 39 R CB -0.393 29.940 30.300 0.055 0.000 0.850 39 R HN 0.182 nan 8.270 nan 0.000 0.431 40 D N -0.202 120.226 120.400 0.047 0.000 2.472 40 D HA -0.328 4.312 4.640 -0.000 0.000 0.194 40 D C 1.700 178.042 176.300 0.069 0.000 1.023 40 D CA 2.288 56.311 54.000 0.039 0.000 0.869 40 D CB -0.814 39.991 40.800 0.008 0.000 0.997 40 D HN 0.530 nan 8.370 nan 0.000 0.463 41 A N 0.698 123.584 122.820 0.110 0.000 1.834 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 41 A C 2.602 180.300 177.584 0.191 0.000 1.203 41 A CA 1.846 53.981 52.037 0.164 0.000 0.621 41 A CB -1.130 18.062 19.000 0.320 0.000 0.841 41 A HN 0.307 nan 8.150 nan 0.000 0.446 42 L N -0.523 120.851 121.223 0.250 0.000 2.058 42 L HA -0.357 3.983 4.340 -0.000 0.000 0.226 42 L C 2.738 179.681 176.870 0.121 0.000 1.089 42 L CA 2.274 57.228 54.840 0.190 0.000 0.799 42 L CB -0.959 41.191 42.059 0.151 0.000 0.900 42 L HN 0.547 nan 8.230 nan 0.000 0.442 43 E N -0.119 120.139 120.200 0.096 0.000 2.051 43 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 43 E C 1.326 177.953 176.600 0.046 0.000 0.991 43 E CA 0.887 57.325 56.400 0.063 0.000 0.799 43 E CB -0.210 29.521 29.700 0.052 0.000 0.748 43 E HN 0.514 nan 8.360 nan 0.000 0.449 44 S N 2.129 117.856 115.700 0.045 0.000 2.516 44 S HA -0.088 4.382 4.470 -0.000 0.000 0.285 44 S C -1.571 173.030 174.600 0.002 0.000 1.312 44 S CA -0.347 57.866 58.200 0.022 0.000 1.026 44 S CB 0.504 63.717 63.200 0.021 0.000 0.801 44 S HN -0.029 nan 8.310 nan 0.000 0.504 45 P HA 0.324 nan 4.420 nan 0.000 0.254 45 P C -0.692 176.561 177.300 -0.079 0.000 1.494 45 P CA 0.037 63.108 63.100 -0.048 0.000 0.961 45 P CB 0.089 31.768 31.700 -0.035 0.000 1.493 46 E N 1.004 121.174 120.200 -0.050 0.000 2.155 46 E HA 0.183 4.533 4.350 -0.000 0.000 0.264 46 E C 0.219 176.825 176.600 0.010 0.000 0.886 46 E CA -0.627 55.758 56.400 -0.025 0.000 0.752 46 E CB 0.876 30.581 29.700 0.008 0.000 1.133 46 E HN 0.436 nan 8.360 nan 0.000 0.414 47 H N 0.993 120.060 119.070 -0.005 0.000 2.928 47 H HA 0.048 4.604 4.556 0.000 0.000 0.338 47 H C 0.375 175.674 175.328 -0.048 0.000 1.047 47 H CA -0.320 55.730 56.048 0.003 0.000 1.435 47 H CB 0.719 30.488 29.762 0.013 0.000 1.428 47 H HN 0.470 nan 8.280 nan 0.000 0.590 48 C N 1.834 121.147 119.300 0.023 0.000 2.865 48 C HA 0.114 4.574 4.460 -0.000 0.000 0.280 48 C C 0.643 175.540 174.990 -0.155 0.000 1.255 48 C CA 0.599 59.474 59.018 -0.238 0.000 1.705 48 C CB -0.602 26.645 27.740 -0.821 0.000 2.080 48 C HN 0.951 nan 8.230 nan 0.000 0.591 49 S N -2.254 113.482 115.700 0.060 0.000 2.751 49 S HA 0.142 4.612 4.470 -0.000 0.000 0.289 49 S C -2.873 171.859 174.600 0.220 0.000 0.965 49 S CA -0.569 57.727 58.200 0.160 0.000 0.855 49 S CB 0.082 63.453 63.200 0.286 0.000 1.068 49 S HN -0.207 nan 8.310 nan 0.000 0.462 50 P HA -0.237 nan 4.420 nan 0.000 0.220 50 P C 1.388 178.893 177.300 0.340 0.000 1.155 50 P CA 1.969 65.153 63.100 0.141 0.000 0.880 50 P CB -0.220 31.332 31.700 -0.247 0.000 0.790 51 H N -1.808 117.507 119.070 0.408 0.000 2.256 51 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 51 H C 2.177 177.370 175.328 -0.225 0.000 1.071 51 H CA 1.843 57.827 56.048 -0.108 0.000 1.280 51 H CB -1.156 28.602 29.762 -0.007 0.000 1.370 51 H HN 0.281 nan 8.280 nan 0.000 0.490 52 H N -0.039 119.061 119.070 0.049 0.000 2.255 52 H HA -0.150 4.406 4.556 -0.000 0.000 0.290 52 H C 2.424 177.744 175.328 -0.014 0.000 1.087 52 H CA 2.238 58.292 56.048 0.010 0.000 1.213 52 H CB -0.697 29.111 29.762 0.076 0.000 1.349 52 H HN 0.243 nan 8.280 nan 0.000 0.487 53 T N 0.396 115.054 114.554 0.173 0.000 2.516 53 T HA -0.295 4.055 4.350 -0.000 0.000 0.261 53 T C 2.324 177.042 174.700 0.029 0.000 1.130 53 T CA 1.991 64.159 62.100 0.114 0.000 1.193 53 T CB -0.913 68.040 68.868 0.143 0.000 0.864 53 T HN 0.551 nan 8.240 nan 0.000 0.410 54 A N 1.149 123.956 122.820 -0.023 0.000 1.909 54 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 54 A C 2.330 179.851 177.584 -0.105 0.000 1.223 54 A CA 2.401 54.381 52.037 -0.096 0.000 0.658 54 A CB -1.254 17.536 19.000 -0.349 0.000 0.831 54 A HN 0.525 nan 8.150 nan 0.000 0.462 55 L N -0.873 120.205 121.223 -0.242 0.000 2.012 55 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 55 L C 2.703 179.572 176.870 -0.002 0.000 1.073 55 L CA 2.179 56.946 54.840 -0.121 0.000 0.748 55 L CB -0.311 41.617 42.059 -0.219 0.000 0.891 55 L HN 0.394 nan 8.230 nan 0.000 0.431 56 R N -0.837 119.675 120.500 0.021 0.000 2.082 56 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 56 R C 2.314 178.676 176.300 0.104 0.000 1.136 56 R CA 1.970 58.115 56.100 0.075 0.000 0.935 56 R CB -0.519 29.829 30.300 0.081 0.000 0.842 56 R HN 0.530 nan 8.270 nan 0.000 0.430 57 Q N -0.130 119.724 119.800 0.090 0.000 2.181 57 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 57 Q C 2.068 178.165 176.000 0.162 0.000 0.980 57 Q CA 1.682 57.549 55.803 0.107 0.000 0.862 57 Q CB -0.172 28.617 28.738 0.086 0.000 0.905 57 Q HN 0.374 nan 8.270 nan 0.000 0.429 58 A N 0.948 123.873 122.820 0.174 0.000 1.898 58 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 58 A C 2.085 180.050 177.584 0.636 0.000 1.183 58 A CA 0.514 52.733 52.037 0.305 0.000 0.622 58 A CB -0.571 18.495 19.000 0.111 0.000 0.824 58 A HN 0.262 nan 8.150 nan 0.000 0.444 59 I N -0.287 120.549 120.570 0.443 0.000 2.623 59 I HA -0.275 3.894 4.170 -0.000 0.000 0.261 59 I C 2.107 178.456 176.117 0.385 0.000 1.204 59 I CA 0.916 62.527 61.300 0.518 0.000 1.444 59 I CB -0.016 38.150 38.000 0.277 0.000 1.094 59 I HN 0.341 nan 8.210 nan 0.000 0.451 60 L N -1.506 119.891 121.223 0.289 0.000 2.189 60 L HA -0.154 4.186 4.340 -0.000 0.000 0.199 60 L C 2.620 179.574 176.870 0.141 0.000 1.074 60 L CA 0.473 55.416 54.840 0.173 0.000 0.783 60 L CB -0.607 41.524 42.059 0.120 0.000 0.955 60 L HN 0.310 nan 8.230 nan 0.000 0.460 61 C N 0.126 119.540 119.300 0.190 0.000 2.392 61 C HA -0.289 4.171 4.460 -0.000 0.000 0.276 61 C C 2.700 177.739 174.990 0.081 0.000 1.212 61 C CA 1.030 60.137 59.018 0.147 0.000 1.791 61 C CB -1.006 26.871 27.740 0.228 0.000 2.063 61 C HN 0.735 nan 8.230 nan 0.000 0.481 62 W N 1.023 122.170 121.300 -0.256 0.000 2.322 62 W HA -0.072 4.588 4.660 -0.000 0.000 0.326 62 W C 2.301 178.617 176.519 -0.338 0.000 1.224 62 W CA 1.483 58.425 57.345 -0.671 0.000 1.257 62 W CB -1.073 27.471 29.460 -1.525 0.000 1.174 62 W HN 0.438 nan 8.180 nan 0.000 0.460 63 G N 0.712 109.376 108.800 -0.227 0.000 2.547 63 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.221 63 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.221 63 G C 1.052 175.791 174.900 -0.270 0.000 1.140 63 G CA 1.632 46.571 45.100 -0.268 0.000 0.760 63 G HN 0.282 nan 8.290 nan 0.000 0.583 64 D N 0.051 120.347 120.400 -0.174 0.000 2.190 64 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 64 D C 2.455 178.626 176.300 -0.215 0.000 0.992 64 D CA 0.593 54.504 54.000 -0.148 0.000 0.854 64 D CB -0.169 40.582 40.800 -0.083 0.000 0.936 64 D HN 0.211 nan 8.370 nan 0.000 0.462 65 L N 0.088 121.112 121.223 -0.332 0.000 2.044 65 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 65 L C 2.192 178.783 176.870 -0.466 0.000 1.075 65 L CA 1.007 55.611 54.840 -0.393 0.000 0.747 65 L CB -0.698 41.042 42.059 -0.532 0.000 0.903 65 L HN 0.016 nan 8.230 nan 0.000 0.435 66 M N -1.157 118.025 119.600 -0.698 0.000 2.267 66 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 66 M C 2.125 178.269 176.300 -0.261 0.000 1.063 66 M CA 1.461 56.438 55.300 -0.537 0.000 1.090 66 M CB -1.603 30.646 32.600 -0.585 0.000 1.392 66 M HN 0.219 nan 8.290 nan 0.000 0.422 67 T N 0.538 114.963 114.554 -0.215 0.000 2.901 67 T HA 0.036 4.386 4.350 -0.000 0.000 0.252 67 T C 1.820 176.496 174.700 -0.041 0.000 1.035 67 T CA 0.687 62.729 62.100 -0.097 0.000 1.142 67 T CB -0.082 68.734 68.868 -0.087 0.000 0.869 67 T HN 0.452 nan 8.240 nan 0.000 0.442 68 L N 1.170 122.336 121.223 -0.096 0.000 2.079 68 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 68 L C 2.504 179.410 176.870 0.060 0.000 1.081 68 L CA 1.833 56.633 54.840 -0.067 0.000 0.752 68 L CB -0.573 41.414 42.059 -0.120 0.000 0.896 68 L HN 0.211 nan 8.230 nan 0.000 0.433 69 A N -0.500 122.309 122.820 -0.018 0.000 1.841 69 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 69 A C 2.312 179.935 177.584 0.065 0.000 1.199 69 A CA 2.505 54.547 52.037 0.007 0.000 0.621 69 A CB -1.459 17.487 19.000 -0.090 0.000 0.835 69 A HN 0.494 nan 8.150 nan 0.000 0.445 70 T N -1.537 113.035 114.554 0.031 0.000 2.597 70 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 70 T C 1.478 176.245 174.700 0.113 0.000 1.053 70 T CA 2.080 64.207 62.100 0.045 0.000 1.165 70 T CB -0.445 68.438 68.868 0.024 0.000 0.863 70 T HN 0.706 nan 8.240 nan 0.000 0.427 71 W N 0.962 122.231 121.300 -0.052 0.000 2.325 71 W HA -0.187 4.473 4.660 -0.000 0.000 0.299 71 W C 2.056 178.555 176.519 -0.033 0.000 1.215 71 W CA 0.740 58.061 57.345 -0.039 0.000 1.244 71 W CB -0.535 28.902 29.460 -0.040 0.000 1.140 71 W HN -0.005 nan 8.180 nan 0.000 0.523 72 V N 1.326 121.561 119.914 0.535 0.000 2.261 72 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 72 V C 2.342 178.392 176.094 -0.073 0.000 1.047 72 V CA 2.281 64.762 62.300 0.302 0.000 1.015 72 V CB -1.485 30.532 31.823 0.324 0.000 0.642 72 V HN 0.403 nan 8.190 nan 0.000 0.446 73 G N -1.973 106.811 108.800 -0.027 0.000 2.916 73 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.205 73 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.205 73 G C 1.201 176.020 174.900 -0.136 0.000 1.163 73 G CA 1.171 46.230 45.100 -0.068 0.000 0.821 73 G HN 0.500 nan 8.290 nan 0.000 0.515 74 T N -1.900 112.501 114.554 -0.255 0.000 3.144 74 T HA 0.200 4.550 4.350 -0.000 0.000 0.290 74 T C 1.141 175.555 174.700 -0.477 0.000 0.966 74 T CA -0.129 61.794 62.100 -0.296 0.000 0.907 74 T CB -0.121 68.605 68.868 -0.236 0.000 1.152 74 T HN 0.208 nan 8.240 nan 0.000 0.532 75 N N 0.058 118.369 118.700 -0.648 0.000 2.008 75 N HA 0.205 4.945 4.740 -0.000 0.000 0.228 75 N C -0.860 174.372 175.510 -0.463 0.000 1.375 75 N CA -0.151 52.456 53.050 -0.739 0.000 0.856 75 N CB 1.069 38.612 38.487 -1.572 0.000 1.096 75 N HN 0.250 nan 8.380 nan 0.000 0.489 76 L N 2.357 123.375 121.223 -0.343 0.000 2.276 76 L HA 0.201 4.541 4.340 -0.000 0.000 0.286 76 L C 1.224 178.022 176.870 -0.120 0.000 1.061 76 L CA 0.045 54.790 54.840 -0.158 0.000 0.807 76 L CB 1.455 43.469 42.059 -0.075 0.000 1.177 76 L HN -0.002 nan 8.230 nan 0.000 0.429 77 E N 0.765 120.915 120.200 -0.084 0.000 2.011 77 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 77 E C 0.198 176.771 176.600 -0.045 0.000 0.980 77 E CA 0.465 56.826 56.400 -0.064 0.000 0.814 77 E CB -0.281 29.390 29.700 -0.049 0.000 0.775 77 E HN 0.553 nan 8.360 nan 0.000 0.454 78 D N 2.209 122.591 120.400 -0.031 0.000 2.451 78 D HA -0.047 4.593 4.640 -0.000 0.000 0.254 78 D C -1.507 174.780 176.300 -0.020 0.000 1.204 78 D CA -1.404 52.584 54.000 -0.020 0.000 0.896 78 D CB 0.958 41.751 40.800 -0.012 0.000 1.136 78 D HN -0.080 nan 8.370 nan 0.000 0.499 79 P HA -0.109 nan 4.420 nan 0.000 0.214 79 P C 1.206 178.503 177.300 -0.005 0.000 1.162 79 P CA 1.319 64.409 63.100 -0.016 0.000 0.871 79 P CB -0.062 31.629 31.700 -0.016 0.000 0.783 80 A N 1.150 123.968 122.820 -0.002 0.000 1.940 80 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 80 A C 2.538 180.127 177.584 0.008 0.000 1.190 80 A CA 3.317 55.356 52.037 0.004 0.000 0.647 80 A CB -1.782 17.220 19.000 0.003 0.000 0.821 80 A HN 0.451 nan 8.150 nan 0.000 0.457 81 S N 0.240 115.943 115.700 0.005 0.000 2.371 81 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 81 S C 2.088 176.698 174.600 0.017 0.000 1.029 81 S CA 1.201 59.406 58.200 0.009 0.000 0.978 81 S CB -0.573 62.631 63.200 0.006 0.000 0.833 81 S HN 0.794 nan 8.310 nan 0.000 0.466 82 R N 2.081 122.587 120.500 0.010 0.000 2.103 82 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 82 R C 1.393 177.709 176.300 0.027 0.000 1.132 82 R CA 2.300 58.408 56.100 0.013 0.000 0.925 82 R CB -1.199 29.093 30.300 -0.012 0.000 0.842 82 R HN 0.293 nan 8.270 nan 0.000 0.430 83 D N 0.559 120.970 120.400 0.020 0.000 2.311 83 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 83 D C 1.826 178.152 176.300 0.044 0.000 0.972 83 D CA 0.672 54.690 54.000 0.028 0.000 0.887 83 D CB -0.067 40.745 40.800 0.020 0.000 0.915 83 D HN 0.206 nan 8.370 nan 0.000 0.497 84 L N 0.353 121.602 121.223 0.042 0.000 2.023 84 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 84 L C 2.417 179.339 176.870 0.086 0.000 1.073 84 L CA 1.096 55.968 54.840 0.053 0.000 0.745 84 L CB -0.868 41.209 42.059 0.030 0.000 0.900 84 L HN -0.132 nan 8.230 nan 0.000 0.435 85 V N -0.635 119.324 119.914 0.075 0.000 2.233 85 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 85 V C 2.483 178.657 176.094 0.132 0.000 1.050 85 V CA 1.819 64.182 62.300 0.105 0.000 1.010 85 V CB -0.318 31.559 31.823 0.089 0.000 0.637 85 V HN 0.327 nan 8.190 nan 0.000 0.444 86 V N 0.944 120.911 119.914 0.090 0.000 2.909 86 V HA -0.239 3.881 4.120 -0.000 0.000 0.265 86 V C 2.293 178.430 176.094 0.070 0.000 1.128 86 V CA 2.154 64.495 62.300 0.068 0.000 1.149 86 V CB -1.349 30.500 31.823 0.045 0.000 0.725 86 V HN 0.768 nan 8.190 nan 0.000 0.511 87 S N -1.177 114.581 115.700 0.098 0.000 2.591 87 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 87 S C 1.889 176.554 174.600 0.109 0.000 1.074 87 S CA 0.597 58.852 58.200 0.091 0.000 0.925 87 S CB -0.746 62.505 63.200 0.085 0.000 0.818 87 S HN 0.480 nan 8.310 nan 0.000 0.535 88 Y N 2.762 123.083 120.300 0.034 0.000 2.228 88 Y HA -0.161 4.389 4.550 -0.000 0.000 0.285 88 Y C 1.921 177.848 175.900 0.045 0.000 1.178 88 Y CA 1.598 59.720 58.100 0.037 0.000 1.202 88 Y CB -0.474 38.002 38.460 0.028 0.000 0.974 88 Y HN 0.164 nan 8.280 nan 0.000 0.527 89 V N 0.428 120.388 119.914 0.077 0.000 2.261 89 V HA -0.266 3.854 4.120 -0.000 0.000 0.235 89 V C 1.870 177.953 176.094 -0.018 0.000 1.044 89 V CA 1.995 64.284 62.300 -0.018 0.000 1.007 89 V CB -0.896 30.929 31.823 0.004 0.000 0.647 89 V HN 0.363 nan 8.190 nan 0.000 0.462 90 N N -1.036 117.672 118.700 0.013 0.000 2.484 90 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 90 N C 1.304 176.907 175.510 0.155 0.000 1.033 90 N CA 1.807 54.913 53.050 0.093 0.000 0.906 90 N CB 0.074 38.598 38.487 0.063 0.000 0.947 90 N HN 0.519 nan 8.380 nan 0.000 0.448 91 T N -1.970 112.623 114.554 0.066 0.000 3.232 91 T HA 0.160 4.510 4.350 -0.000 0.000 0.259 91 T C 1.145 175.824 174.700 -0.036 0.000 0.987 91 T CA -0.220 61.901 62.100 0.035 0.000 1.096 91 T CB 0.073 68.953 68.868 0.021 0.000 1.131 91 T HN 0.190 nan 8.240 nan 0.000 0.445 92 N N 1.481 120.075 118.700 -0.177 0.000 2.124 92 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 92 N C 1.940 177.320 175.510 -0.218 0.000 1.050 92 N CA 1.058 53.943 53.050 -0.275 0.000 0.848 92 N CB -0.455 37.674 38.487 -0.597 0.000 1.027 92 N HN 0.015 nan 8.380 nan 0.000 0.435 93 V N 1.900 121.623 119.914 -0.317 0.000 2.363 93 V HA -0.265 3.855 4.120 -0.000 0.000 0.254 93 V C 2.607 178.776 176.094 0.124 0.000 1.074 93 V CA 2.177 64.438 62.300 -0.066 0.000 1.069 93 V CB -1.521 30.298 31.823 -0.007 0.000 0.659 93 V HN 0.466 nan 8.190 nan 0.000 0.455 94 G N -0.109 108.814 108.800 0.205 0.000 2.553 94 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 94 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 94 G C 1.597 176.505 174.900 0.013 0.000 1.195 94 G CA 1.453 46.672 45.100 0.197 0.000 0.779 94 G HN 0.529 nan 8.290 nan 0.000 0.577 95 L N 0.277 121.473 121.223 -0.044 0.000 1.991 95 L HA -0.216 4.124 4.340 -0.000 0.000 0.221 95 L C 2.831 179.611 176.870 -0.150 0.000 1.079 95 L CA 2.833 57.590 54.840 -0.138 0.000 0.778 95 L CB -0.397 41.561 42.059 -0.169 0.000 0.893 95 L HN 0.230 nan 8.230 nan 0.000 0.437 96 K N -1.059 119.300 120.400 -0.067 0.000 2.020 96 K HA -0.279 4.041 4.320 -0.000 0.000 0.212 96 K C 1.971 178.591 176.600 0.034 0.000 1.050 96 K CA 2.303 58.576 56.287 -0.023 0.000 0.929 96 K CB -0.531 31.990 32.500 0.036 0.000 0.714 96 K HN 0.375 nan 8.250 nan 0.000 0.443 97 F N 1.977 121.898 119.950 -0.048 0.000 2.115 97 F HA -0.298 4.229 4.527 0.000 0.000 0.300 97 F C 2.045 177.783 175.800 -0.103 0.000 1.092 97 F CA 1.627 59.585 58.000 -0.070 0.000 1.245 97 F CB -0.069 38.834 39.000 -0.162 0.000 0.995 97 F HN -0.016 nan 8.300 nan 0.000 0.481 98 R N 0.069 120.512 120.500 -0.095 0.000 2.094 98 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 98 R C 2.219 178.540 176.300 0.035 0.000 1.137 98 R CA 2.167 58.206 56.100 -0.101 0.000 0.943 98 R CB -0.911 29.336 30.300 -0.089 0.000 0.850 98 R HN 0.502 nan 8.270 nan 0.000 0.433 99 Q N 0.453 120.233 119.800 -0.033 0.000 1.967 99 Q HA -0.235 4.105 4.340 -0.000 0.000 0.210 99 Q C 2.254 178.475 176.000 0.369 0.000 1.005 99 Q CA 1.581 57.526 55.803 0.237 0.000 0.862 99 Q CB -0.442 28.320 28.738 0.040 0.000 0.939 99 Q HN 0.133 nan 8.270 nan 0.000 0.417 100 L N 0.744 122.077 121.223 0.183 0.000 1.952 100 L HA -0.293 4.047 4.340 -0.000 0.000 0.231 100 L C 2.396 179.277 176.870 0.018 0.000 1.088 100 L CA 1.766 56.645 54.840 0.065 0.000 0.802 100 L CB -1.293 40.692 42.059 -0.123 0.000 0.903 100 L HN 0.350 nan 8.230 nan 0.000 0.439 101 L N -1.992 119.066 121.223 -0.275 0.000 2.119 101 L HA -0.366 3.974 4.340 -0.000 0.000 0.226 101 L C 2.360 179.222 176.870 -0.012 0.000 1.093 101 L CA 2.708 57.377 54.840 -0.285 0.000 0.806 101 L CB -1.035 40.697 42.059 -0.545 0.000 0.902 101 L HN 0.623 nan 8.230 nan 0.000 0.444 102 W N 0.143 121.404 121.300 -0.064 0.000 2.381 102 W HA -0.285 4.375 4.660 -0.000 0.000 0.323 102 W C 2.665 179.166 176.519 -0.030 0.000 1.194 102 W CA 1.552 58.882 57.345 -0.026 0.000 1.296 102 W CB -0.994 28.498 29.460 0.054 0.000 1.175 102 W HN 0.087 nan 8.180 nan 0.000 0.465 103 F N 0.873 121.009 119.950 0.311 0.000 2.111 103 F HA -0.380 4.146 4.527 -0.000 0.000 0.300 103 F C 2.512 178.107 175.800 -0.342 0.000 1.088 103 F CA 2.738 60.669 58.000 -0.115 0.000 1.243 103 F CB -0.807 38.279 39.000 0.143 0.000 0.996 103 F HN 0.019 nan 8.300 nan 0.000 0.483 104 H N -0.241 118.738 119.070 -0.151 0.000 2.317 104 H HA 0.026 4.582 4.556 -0.000 0.000 0.304 104 H C 2.606 177.626 175.328 -0.514 0.000 1.067 104 H CA 1.803 57.665 56.048 -0.309 0.000 1.352 104 H CB -0.812 28.849 29.762 -0.168 0.000 1.398 104 H HN 0.302 nan 8.280 nan 0.000 0.510 105 I N 0.438 120.813 120.570 -0.326 0.000 2.236 105 I HA -0.309 3.861 4.170 -0.000 0.000 0.249 105 I C 2.382 178.211 176.117 -0.480 0.000 1.102 105 I CA 1.209 62.225 61.300 -0.473 0.000 1.365 105 I CB -0.116 37.702 38.000 -0.303 0.000 1.051 105 I HN 0.092 nan 8.210 nan 0.000 0.420 106 S N -0.496 114.832 115.700 -0.620 0.000 2.368 106 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 106 S C 2.108 176.415 174.600 -0.488 0.000 1.029 106 S CA 1.395 59.189 58.200 -0.677 0.000 0.988 106 S CB -0.310 62.042 63.200 -1.414 0.000 0.838 106 S HN 0.515 nan 8.310 nan 0.000 0.462 107 C N 1.286 120.180 119.300 -0.676 0.000 2.462 107 C HA 0.095 4.555 4.460 -0.000 0.000 0.278 107 C C 2.460 177.180 174.990 -0.451 0.000 1.253 107 C CA 0.251 58.907 59.018 -0.605 0.000 1.713 107 C CB -1.463 25.718 27.740 -0.931 0.000 2.049 107 C HN 0.525 nan 8.230 nan 0.000 0.477 108 L N 0.524 121.432 121.223 -0.526 0.000 2.263 108 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 108 L C 2.339 179.142 176.870 -0.110 0.000 1.111 108 L CA 1.605 56.245 54.840 -0.333 0.000 0.773 108 L CB -0.801 40.894 42.059 -0.607 0.000 0.906 108 L HN 0.495 nan 8.230 nan 0.000 0.439 109 T N -1.912 112.575 114.554 -0.112 0.000 3.037 109 T HA 0.072 4.422 4.350 -0.000 0.000 0.252 109 T C 0.917 175.382 174.700 -0.392 0.000 1.073 109 T CA 0.520 62.541 62.100 -0.132 0.000 1.091 109 T CB 0.171 69.005 68.868 -0.056 0.000 0.935 109 T HN 0.139 nan 8.240 nan 0.000 0.488 110 F N 0.449 120.269 119.950 -0.216 0.000 2.880 110 F HA 0.502 5.029 4.527 -0.000 0.000 0.346 110 F C 1.100 176.801 175.800 -0.166 0.000 1.054 110 F CA -0.396 57.495 58.000 -0.182 0.000 1.151 110 F CB 0.789 39.661 39.000 -0.213 0.000 1.066 110 F HN 0.145 nan 8.300 nan 0.000 0.566 111 G N 1.048 109.827 108.800 -0.035 0.000 3.444 111 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.685 111 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.685 111 G C 0.340 175.195 174.900 -0.076 0.000 1.145 111 G CA -0.463 44.599 45.100 -0.064 0.000 0.973 111 G HN 0.145 nan 8.290 nan 0.000 0.525 112 R N 0.472 120.930 120.500 -0.070 0.000 2.189 112 R HA -0.255 4.085 4.340 -0.000 0.000 0.252 112 R C 2.416 178.751 176.300 0.059 0.000 1.134 112 R CA 2.571 58.691 56.100 0.033 0.000 0.954 112 R CB -0.142 30.291 30.300 0.221 0.000 0.890 112 R HN 0.689 nan 8.270 nan 0.000 0.443 113 E N -0.410 119.828 120.200 0.064 0.000 2.000 113 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 113 E C 2.058 178.692 176.600 0.057 0.000 1.011 113 E CA 2.042 58.483 56.400 0.068 0.000 0.836 113 E CB -0.884 28.850 29.700 0.057 0.000 0.778 113 E HN 0.366 nan 8.360 nan 0.000 0.462 114 T N 1.873 116.450 114.554 0.039 0.000 2.594 114 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 114 T C 2.115 176.833 174.700 0.030 0.000 1.070 114 T CA 2.193 64.315 62.100 0.037 0.000 1.166 114 T CB -0.821 68.067 68.868 0.034 0.000 0.862 114 T HN -0.027 nan 8.240 nan 0.000 0.436 115 V N 1.467 121.357 119.914 -0.041 0.000 2.231 115 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 115 V C 2.572 178.728 176.094 0.104 0.000 1.058 115 V CA 1.927 64.179 62.300 -0.079 0.000 1.022 115 V CB -0.779 30.860 31.823 -0.307 0.000 0.640 115 V HN 0.442 nan 8.190 nan 0.000 0.445 116 L N -0.670 120.620 121.223 0.111 0.000 1.990 116 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 116 L C 2.562 179.512 176.870 0.134 0.000 1.072 116 L CA 2.136 57.065 54.840 0.148 0.000 0.755 116 L CB -0.800 41.342 42.059 0.137 0.000 0.889 116 L HN 0.396 nan 8.230 nan 0.000 0.432 117 E N -0.797 119.479 120.200 0.127 0.000 2.049 117 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 117 E C 2.018 178.737 176.600 0.199 0.000 1.007 117 E CA 1.908 58.389 56.400 0.136 0.000 0.809 117 E CB -0.363 29.405 29.700 0.113 0.000 0.749 117 E HN 0.367 nan 8.360 nan 0.000 0.450 118 Y N 1.660 121.997 120.300 0.061 0.000 2.029 118 Y HA -0.347 4.203 4.550 -0.000 0.000 0.269 118 Y C 1.904 177.899 175.900 0.159 0.000 1.201 118 Y CA 1.882 60.033 58.100 0.086 0.000 1.115 118 Y CB -0.779 37.711 38.460 0.051 0.000 0.945 118 Y HN -0.018 nan 8.280 nan 0.000 0.497 119 L N -1.029 120.250 121.223 0.094 0.000 1.951 119 L HA -0.333 4.007 4.340 -0.000 0.000 0.222 119 L C 2.424 179.384 176.870 0.151 0.000 1.078 119 L CA 2.142 56.958 54.840 -0.038 0.000 0.778 119 L CB -1.429 40.604 42.059 -0.043 0.000 0.893 119 L HN 0.142 nan 8.230 nan 0.000 0.436 120 V N -1.115 118.903 119.914 0.173 0.000 2.313 120 V HA -0.356 3.764 4.120 -0.000 0.000 0.253 120 V C 2.611 178.857 176.094 0.253 0.000 1.070 120 V CA 2.236 64.730 62.300 0.323 0.000 1.057 120 V CB -0.936 31.014 31.823 0.212 0.000 0.653 120 V HN 0.386 nan 8.190 nan 0.000 0.450 121 S N -0.677 115.123 115.700 0.167 0.000 2.356 121 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 121 S C 1.759 176.415 174.600 0.093 0.000 1.032 121 S CA 1.902 60.179 58.200 0.128 0.000 1.005 121 S CB -0.437 62.853 63.200 0.150 0.000 0.867 121 S HN 0.629 nan 8.310 nan 0.000 0.449 122 F N 2.265 122.117 119.950 -0.163 0.000 2.134 122 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 122 F C 2.119 177.899 175.800 -0.033 0.000 1.097 122 F CA 1.241 59.096 58.000 -0.243 0.000 1.264 122 F CB -1.071 37.511 39.000 -0.697 0.000 1.001 122 F HN 0.223 nan 8.300 nan 0.000 0.479 123 G N 0.627 109.592 108.800 0.274 0.000 2.721 123 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 123 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 123 G C 1.767 176.621 174.900 -0.076 0.000 1.265 123 G CA 2.112 47.234 45.100 0.036 0.000 0.796 123 G HN 0.324 nan 8.290 nan 0.000 0.620 124 V N 0.208 120.095 119.914 -0.045 0.000 2.233 124 V HA -0.335 3.785 4.120 -0.000 0.000 0.256 124 V C 2.239 178.323 176.094 -0.017 0.000 1.069 124 V CA 2.770 65.048 62.300 -0.035 0.000 1.054 124 V CB -1.045 30.793 31.823 0.025 0.000 0.664 124 V HN 0.663 nan 8.190 nan 0.000 0.453 125 W N 0.066 121.224 121.300 -0.236 0.000 2.277 125 W HA -0.272 4.388 4.660 -0.000 0.000 0.330 125 W C 2.435 178.765 176.519 -0.315 0.000 1.263 125 W CA 2.234 59.407 57.345 -0.287 0.000 1.211 125 W CB -0.533 28.680 29.460 -0.412 0.000 1.167 125 W HN 0.133 nan 8.180 nan 0.000 0.459 126 I N 1.259 121.810 120.570 -0.031 0.000 2.143 126 I HA -0.367 3.803 4.170 -0.000 0.000 0.245 126 I C 2.462 178.413 176.117 -0.276 0.000 1.068 126 I CA 2.098 63.245 61.300 -0.254 0.000 1.326 126 I CB -1.280 36.755 38.000 0.058 0.000 1.028 126 I HN 0.220 nan 8.210 nan 0.000 0.412 127 R N -0.403 119.978 120.500 -0.198 0.000 2.200 127 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 127 R C 0.533 176.721 176.300 -0.186 0.000 1.127 127 R CA 0.612 56.600 56.100 -0.186 0.000 0.989 127 R CB -0.429 29.756 30.300 -0.191 0.000 0.869 127 R HN 0.329 nan 8.270 nan 0.000 0.459 128 T N 3.369 117.783 114.554 -0.235 0.000 2.784 128 T HA 0.110 4.460 4.350 -0.000 0.000 0.291 128 T C -2.340 172.231 174.700 -0.213 0.000 0.942 128 T CA -1.084 60.893 62.100 -0.205 0.000 1.161 128 T CB 1.084 69.804 68.868 -0.246 0.000 0.885 128 T HN -0.037 nan 8.240 nan 0.000 0.534 129 P HA -0.015 nan 4.420 nan 0.000 0.263 129 P C -1.468 175.725 177.300 -0.178 0.000 1.175 129 P CA -1.174 61.862 63.100 -0.106 0.000 0.761 129 P CB 0.185 31.883 31.700 -0.004 0.000 0.794 130 P HA -0.358 nan 4.420 nan 0.000 0.217 130 P C 1.161 178.281 177.300 -0.300 0.000 1.162 130 P CA 2.408 65.353 63.100 -0.258 0.000 0.901 130 P CB -0.440 31.139 31.700 -0.202 0.000 0.793 131 A N -0.966 121.622 122.820 -0.388 0.000 2.023 131 A HA -0.230 4.090 4.320 -0.000 0.000 0.223 131 A C 1.698 178.717 177.584 -0.942 0.000 1.180 131 A CA 2.344 53.949 52.037 -0.721 0.000 0.659 131 A CB -1.676 16.747 19.000 -0.961 0.000 0.817 131 A HN 0.334 nan 8.150 nan 0.000 0.466 132 Y N -2.598 117.627 120.300 -0.125 0.000 2.448 132 Y HA 0.296 4.846 4.550 -0.000 0.000 0.257 132 Y C 0.815 176.619 175.900 -0.160 0.000 1.089 132 Y CA -0.463 57.567 58.100 -0.116 0.000 1.245 132 Y CB 0.118 38.519 38.460 -0.098 0.000 1.282 132 Y HN 0.222 nan 8.280 nan 0.000 0.529 133 R N 4.491 124.888 120.500 -0.172 0.000 2.446 133 R HA 0.081 4.421 4.340 -0.000 0.000 0.325 133 R C -2.359 173.815 176.300 -0.209 0.000 0.997 133 R CA -1.242 54.625 56.100 -0.388 0.000 1.010 133 R CB 0.006 29.855 30.300 -0.751 0.000 0.946 133 R HN 0.022 nan 8.270 nan 0.000 0.422 134 P HA -0.044 nan 4.420 nan 0.000 0.273 134 P C -2.137 175.301 177.300 0.230 0.000 1.252 134 P CA -0.834 62.348 63.100 0.136 0.000 0.809 134 P CB 0.075 31.894 31.700 0.198 0.000 1.017 135 P HA -0.103 nan 4.420 nan 0.000 0.208 135 P C 0.336 177.753 177.300 0.196 0.000 1.203 135 P CA 1.284 64.478 63.100 0.158 0.000 0.920 135 P CB -0.401 31.356 31.700 0.095 0.000 0.769 136 N N 0.784 119.563 118.700 0.132 0.000 2.483 136 N HA 0.368 5.108 4.740 -0.000 0.000 0.269 136 N C -0.138 175.361 175.510 -0.019 0.000 1.209 136 N CA -0.366 52.715 53.050 0.051 0.000 0.969 136 N CB 1.211 39.709 38.487 0.020 0.000 1.173 136 N HN 0.139 nan 8.380 nan 0.000 0.475 137 A N 0.506 123.146 122.820 -0.299 0.000 2.395 137 A HA 0.744 5.064 4.320 -0.000 0.000 0.286 137 A C -2.506 174.811 177.584 -0.446 0.000 1.208 137 A CA -1.417 50.063 52.037 -0.928 0.000 0.843 137 A CB 0.175 18.028 19.000 -1.912 0.000 1.379 137 A HN 0.533 nan 8.150 nan 0.000 0.449 138 P HA 0.588 nan 4.420 nan 0.000 0.273 138 P C -0.693 176.749 177.300 0.237 0.000 1.250 138 P CA -0.087 63.042 63.100 0.048 0.000 0.793 138 P CB 0.665 32.486 31.700 0.202 0.000 1.011 139 I N -1.342 119.308 120.570 0.134 0.000 2.661 139 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 139 I C -1.800 174.082 176.117 -0.391 0.000 1.734 139 I CA -0.820 60.390 61.300 -0.149 0.000 1.018 139 I CB 0.805 38.773 38.000 -0.054 0.000 1.532 139 I HN 0.089 nan 8.210 nan 0.000 0.488 140 L N 5.582 126.370 121.223 -0.725 0.000 2.395 140 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 140 L C 0.358 177.005 176.870 -0.372 0.000 1.133 140 L CA -0.096 54.296 54.840 -0.746 0.000 0.812 140 L CB 1.029 42.111 42.059 -1.627 0.000 1.125 140 L HN 0.797 nan 8.230 nan 0.000 0.452 141 S N -0.268 115.467 115.700 0.059 0.000 3.241 141 S HA 0.442 4.912 4.470 -0.000 0.000 0.305 141 S C -1.302 173.453 174.600 0.259 0.000 1.234 141 S CA -0.351 58.009 58.200 0.267 0.000 1.238 141 S CB 1.749 64.989 63.200 0.066 0.000 1.504 141 S HN 0.693 nan 8.310 nan 0.000 0.508 142 T N 1.771 116.388 114.554 0.105 0.000 3.348 142 T HA 0.505 4.855 4.350 -0.000 0.000 0.328 142 T C -1.283 173.430 174.700 0.023 0.000 0.913 142 T CA -0.283 61.843 62.100 0.043 0.000 1.043 142 T CB 1.173 70.037 68.868 -0.008 0.000 1.021 142 T HN 0.345 nan 8.240 nan 0.000 0.461 143 L N 0.000 121.236 121.223 0.022 0.000 2.949 143 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 143 L CA 0.000 54.848 54.840 0.014 0.000 0.813 143 L CB 0.000 42.069 42.059 0.016 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502