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 1kxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLNNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 1 K CB 0.000 32.389 32.500 -0.185 0.000 1.064 2 V N 4.979 124.889 119.914 -0.007 0.000 2.318 2 V HA 0.374 4.487 4.120 -0.013 0.000 0.271 2 V C -0.194 175.929 176.094 0.049 0.000 1.030 2 V CA -0.528 61.829 62.300 0.094 0.000 0.844 2 V CB -0.037 31.836 31.823 0.084 0.000 1.015 2 V HN 0.536 nan 8.190 nan 0.000 0.460 3 F N 2.621 122.590 119.950 0.030 0.000 2.450 3 F HA 0.538 5.066 4.527 0.002 0.000 0.339 3 F C 1.319 177.026 175.800 -0.154 0.000 1.146 3 F CA 0.617 58.570 58.000 -0.078 0.000 1.267 3 F CB 0.789 39.697 39.000 -0.153 0.000 1.178 3 F HN 0.526 nan 8.300 nan 0.000 0.585 4 G N 1.710 110.513 108.800 0.004 0.000 2.451 4 G HA2 0.259 4.212 3.960 -0.013 0.000 0.303 4 G HA3 0.259 4.212 3.960 -0.013 0.000 0.303 4 G C 0.692 175.423 174.900 -0.282 0.000 1.166 4 G CA -0.630 44.422 45.100 -0.080 0.000 0.884 4 G HN 0.765 nan 8.290 nan 0.000 0.514 5 R N 0.136 120.443 120.500 -0.321 0.000 2.115 5 R HA -0.169 4.164 4.340 -0.013 0.000 0.239 5 R C 2.265 178.447 176.300 -0.197 0.000 1.133 5 R CA 2.414 58.287 56.100 -0.378 0.000 0.935 5 R CB -0.628 29.674 30.300 0.002 0.000 0.853 5 R HN 0.542 nan 8.270 nan 0.000 0.433 6 c N 0.270 118.826 118.600 -0.073 0.000 2.446 6 c HA 0.011 4.574 4.570 -0.013 0.000 0.279 6 c C 2.478 176.554 174.090 -0.024 0.000 1.366 6 c CA 0.494 56.806 56.329 -0.028 0.000 1.763 6 c CB -0.705 41.806 42.510 0.000 0.000 1.929 6 c HN 0.652 nan 8.230 nan 0.000 0.509 7 E N 0.796 120.989 120.200 -0.012 0.000 2.051 7 E HA -0.232 4.110 4.350 -0.013 0.000 0.192 7 E C 2.054 178.706 176.600 0.086 0.000 0.991 7 E CA 1.084 57.525 56.400 0.068 0.000 0.799 7 E CB -0.158 29.611 29.700 0.114 0.000 0.748 7 E HN 0.508 nan 8.360 nan 0.000 0.449 8 L N 0.807 122.011 121.223 -0.031 0.000 2.056 8 L HA -0.049 4.284 4.340 -0.013 0.000 0.207 8 L C 2.280 179.023 176.870 -0.212 0.000 1.078 8 L CA 2.070 56.731 54.840 -0.297 0.000 0.749 8 L CB -0.687 41.060 42.059 -0.521 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.280 122.460 122.820 -0.133 0.000 1.892 9 A HA -0.206 4.107 4.320 -0.013 0.000 0.218 9 A C 2.459 180.019 177.584 -0.040 0.000 1.188 9 A CA 2.193 54.194 52.037 -0.059 0.000 0.631 9 A CB -1.291 17.705 19.000 -0.006 0.000 0.822 9 A HN 0.587 nan 8.150 nan 0.000 0.447 10 A N -0.445 122.363 122.820 -0.021 0.000 1.898 10 A HA 0.200 4.513 4.320 -0.013 0.000 0.216 10 A C 2.498 180.086 177.584 0.006 0.000 1.181 10 A CA 2.047 54.084 52.037 0.000 0.000 0.620 10 A CB -0.967 18.043 19.000 0.016 0.000 0.819 10 A HN 1.094 nan 8.150 nan 0.000 0.442 11 A N -0.665 122.158 122.820 0.005 0.000 1.930 11 A HA -0.063 4.249 4.320 -0.013 0.000 0.217 11 A C 2.238 179.849 177.584 0.046 0.000 1.175 11 A CA 1.695 53.763 52.037 0.051 0.000 0.627 11 A CB -0.495 18.513 19.000 0.013 0.000 0.815 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -0.937 118.600 119.600 -0.105 0.000 2.175 12 M HA -0.112 4.360 4.480 -0.013 0.000 0.264 12 M C 2.257 178.496 176.300 -0.102 0.000 1.063 12 M CA 1.866 57.067 55.300 -0.166 0.000 1.119 12 M CB -0.255 32.208 32.600 -0.229 0.000 1.377 12 M HN 0.470 nan 8.290 nan 0.000 0.415 13 K N 0.817 121.184 120.400 -0.056 0.000 2.026 13 K HA -0.216 4.096 4.320 -0.013 0.000 0.208 13 K C 2.118 178.695 176.600 -0.039 0.000 1.048 13 K CA 1.578 57.843 56.287 -0.037 0.000 0.929 13 K CB -0.154 32.340 32.500 -0.011 0.000 0.713 13 K HN 0.176 nan 8.250 nan 0.000 0.439 14 R N -0.254 120.228 120.500 -0.031 0.000 2.127 14 R HA -0.156 4.177 4.340 -0.013 0.000 0.238 14 R C 0.932 177.118 176.300 -0.190 0.000 1.134 14 R CA 1.836 57.880 56.100 -0.094 0.000 0.975 14 R CB -0.227 30.018 30.300 -0.090 0.000 0.865 14 R HN 0.378 nan 8.270 nan 0.000 0.447 15 H N -1.099 117.894 119.070 -0.128 0.000 2.536 15 H HA 0.239 4.787 4.556 -0.014 0.000 0.276 15 H C 0.739 175.950 175.328 -0.195 0.000 1.019 15 H CA 0.736 56.687 56.048 -0.161 0.000 1.159 15 H CB 0.790 30.432 29.762 -0.200 0.000 1.373 15 H HN 0.564 nan 8.280 nan 0.000 0.584 16 G N 0.464 109.214 108.800 -0.084 0.000 2.160 16 G HA2 -0.292 3.661 3.960 -0.013 0.000 0.251 16 G HA3 -0.292 3.661 3.960 -0.013 0.000 0.251 16 G C 0.925 175.747 174.900 -0.130 0.000 1.008 16 G CA 0.484 45.539 45.100 -0.075 0.000 0.724 16 G HN 0.470 nan 8.290 nan 0.000 0.514 17 L N 0.071 121.143 121.223 -0.252 0.000 2.375 17 L HA 0.090 4.422 4.340 -0.013 0.000 0.215 17 L C 1.682 178.459 176.870 -0.155 0.000 1.108 17 L CA 0.732 55.288 54.840 -0.474 0.000 0.830 17 L CB -0.300 41.186 42.059 -0.955 0.000 0.959 17 L HN 0.631 nan 8.230 nan 0.000 0.457 18 N N 0.018 118.709 118.700 -0.016 0.000 2.434 18 N HA -0.105 4.628 4.740 -0.013 0.000 0.268 18 N C 0.115 175.726 175.510 0.169 0.000 1.256 18 N CA 0.122 53.242 53.050 0.117 0.000 0.914 18 N CB 0.015 38.547 38.487 0.075 0.000 1.088 18 N HN 0.091 nan 8.380 nan 0.000 0.478 19 N N -0.962 117.894 118.700 0.260 0.000 2.782 19 N HA -0.282 4.451 4.740 -0.013 0.000 0.251 19 N C -1.329 174.324 175.510 0.238 0.000 1.101 19 N CA 0.605 53.790 53.050 0.224 0.000 0.764 19 N CB -1.455 37.103 38.487 0.118 0.000 1.122 19 N HN 0.731 nan 8.380 nan 0.000 0.561 20 Y N 1.650 122.084 120.300 0.224 0.000 2.544 20 Y HA 0.137 4.680 4.550 -0.012 0.000 0.330 20 Y C 0.962 177.049 175.900 0.311 0.000 1.136 20 Y CA 0.076 58.287 58.100 0.184 0.000 1.417 20 Y CB 0.433 38.933 38.460 0.067 0.000 1.229 20 Y HN 0.064 nan 8.280 nan 0.000 0.532 21 R N 3.947 124.286 120.500 -0.267 0.000 3.641 21 R HA -0.206 4.126 4.340 -0.013 0.000 0.286 21 R C 0.969 177.267 176.300 -0.004 0.000 1.153 21 R CA 0.987 57.035 56.100 -0.088 0.000 0.775 21 R CB -2.222 28.144 30.300 0.110 0.000 1.215 21 R HN 1.468 nan 8.270 nan 0.000 0.474 22 G N -1.741 107.036 108.800 -0.038 0.000 2.179 22 G HA2 -0.373 3.579 3.960 -0.013 0.000 0.260 22 G HA3 -0.373 3.579 3.960 -0.013 0.000 0.260 22 G C -0.215 174.547 174.900 -0.229 0.000 0.977 22 G CA 0.471 45.476 45.100 -0.158 0.000 0.641 22 G HN 0.373 nan 8.290 nan 0.000 0.533 23 Y N 2.272 122.626 120.300 0.090 0.000 2.353 23 Y HA 0.541 5.083 4.550 -0.012 0.000 0.340 23 Y C 1.215 177.218 175.900 0.171 0.000 0.972 23 Y CA -0.263 57.860 58.100 0.038 0.000 1.157 23 Y CB 1.300 39.624 38.460 -0.227 0.000 1.157 23 Y HN 0.367 nan 8.280 nan 0.000 0.495 24 S N 2.279 118.120 115.700 0.234 0.000 2.580 24 S HA -0.013 4.450 4.470 -0.013 0.000 0.266 24 S C 1.103 175.895 174.600 0.320 0.000 1.354 24 S CA -0.692 57.648 58.200 0.232 0.000 1.008 24 S CB 0.719 64.018 63.200 0.165 0.000 0.898 24 S HN 0.730 nan 8.310 nan 0.000 0.555 25 L N 2.469 123.863 121.223 0.285 0.000 2.079 25 L HA 0.077 4.409 4.340 -0.013 0.000 0.210 25 L C 2.538 179.566 176.870 0.263 0.000 1.081 25 L CA 2.354 57.371 54.840 0.295 0.000 0.752 25 L CB -1.644 40.516 42.059 0.168 0.000 0.896 25 L HN 1.031 nan 8.230 nan 0.000 0.433 26 G N -0.946 107.992 108.800 0.229 0.000 2.450 26 G HA2 -0.319 3.634 3.960 -0.013 0.000 0.220 26 G HA3 -0.319 3.634 3.960 -0.013 0.000 0.220 26 G C 1.500 176.526 174.900 0.209 0.000 1.130 26 G CA 0.886 46.141 45.100 0.258 0.000 0.760 26 G HN 0.484 nan 8.290 nan 0.000 0.557 27 N N 0.128 118.924 118.700 0.159 0.000 2.106 27 N HA -0.113 4.620 4.740 -0.013 0.000 0.188 27 N C 2.022 177.425 175.510 -0.179 0.000 1.029 27 N CA 1.269 54.356 53.050 0.061 0.000 0.848 27 N CB -0.285 38.156 38.487 -0.076 0.000 1.007 27 N HN 0.586 nan 8.380 nan 0.000 0.423 28 W N 1.236 122.461 121.300 -0.126 0.000 2.388 28 W HA -0.037 4.616 4.660 -0.013 0.000 0.294 28 W C 2.340 178.712 176.519 -0.245 0.000 1.212 28 W CA 0.088 57.269 57.345 -0.273 0.000 1.271 28 W CB -0.628 28.683 29.460 -0.250 0.000 1.126 28 W HN -0.186 nan 8.180 nan 0.000 0.535 29 V N -0.604 119.340 119.914 0.050 0.000 2.453 29 V HA -0.299 3.813 4.120 -0.013 0.000 0.247 29 V C 2.132 178.032 176.094 -0.323 0.000 1.048 29 V CA 1.659 63.942 62.300 -0.029 0.000 1.049 29 V CB -1.023 30.841 31.823 0.068 0.000 0.672 29 V HN 0.417 nan 8.190 nan 0.000 0.457 30 c N 0.463 118.741 118.600 -0.537 0.000 2.446 30 c HA -0.068 4.495 4.570 -0.013 0.000 0.277 30 c C 3.078 176.847 174.090 -0.536 0.000 1.275 30 c CA 0.866 56.578 56.329 -1.027 0.000 1.727 30 c CB -1.142 41.043 42.510 -0.543 0.000 2.010 30 c HN 0.572 nan 8.230 nan 0.000 0.486 31 A N 0.412 123.091 122.820 -0.235 0.000 1.902 31 A HA 0.103 4.416 4.320 -0.013 0.000 0.217 31 A C 2.484 179.923 177.584 -0.242 0.000 1.181 31 A CA 2.234 54.172 52.037 -0.166 0.000 0.623 31 A CB -1.185 17.616 19.000 -0.333 0.000 0.818 31 A HN 0.835 nan 8.150 nan 0.000 0.443 32 A N -0.037 122.631 122.820 -0.253 0.000 1.902 32 A HA -0.154 4.159 4.320 -0.013 0.000 0.217 32 A C 2.059 179.401 177.584 -0.405 0.000 1.181 32 A CA 2.404 54.329 52.037 -0.186 0.000 0.623 32 A CB -0.447 18.549 19.000 -0.008 0.000 0.818 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 K N -0.482 119.448 120.400 -0.782 0.000 2.020 33 K HA -0.149 4.163 4.320 -0.013 0.000 0.212 33 K C 1.299 177.339 176.600 -0.933 0.000 1.050 33 K CA 2.074 57.499 56.287 -1.437 0.000 0.929 33 K CB -0.671 30.720 32.500 -1.848 0.000 0.714 33 K HN 0.364 nan 8.250 nan 0.000 0.443 34 F N 1.024 120.741 119.950 -0.387 0.000 2.615 34 F HA 0.118 4.638 4.527 -0.011 0.000 0.297 34 F C 2.089 177.812 175.800 -0.127 0.000 1.124 34 F CA 0.574 58.448 58.000 -0.210 0.000 1.451 34 F CB -0.078 38.834 39.000 -0.147 0.000 1.103 34 F HN 0.103 nan 8.300 nan 0.000 0.569 35 E N -0.352 119.848 120.200 -0.001 0.000 2.102 35 E HA -0.037 4.306 4.350 -0.013 0.000 0.190 35 E C 1.982 178.587 176.600 0.008 0.000 0.971 35 E CA 1.547 57.974 56.400 0.045 0.000 0.821 35 E CB -0.191 29.550 29.700 0.068 0.000 0.777 35 E HN 0.398 nan 8.360 nan 0.000 0.460 36 S N -0.804 114.858 115.700 -0.062 0.000 2.728 36 S HA 0.097 4.559 4.470 -0.013 0.000 0.257 36 S C 0.502 175.051 174.600 -0.085 0.000 1.060 36 S CA 0.271 58.449 58.200 -0.036 0.000 1.126 36 S CB 0.317 63.523 63.200 0.011 0.000 1.099 36 S HN 0.088 nan 8.310 nan 0.000 0.617 37 N N 0.969 119.518 118.700 -0.251 0.000 2.776 37 N HA -0.213 4.519 4.740 -0.013 0.000 0.249 37 N C -0.425 174.952 175.510 -0.222 0.000 1.111 37 N CA 0.881 53.713 53.050 -0.363 0.000 0.711 37 N CB -2.471 35.930 38.487 -0.144 0.000 1.065 37 N HN 0.563 nan 8.380 nan 0.000 0.556 38 F N -3.734 116.190 119.950 -0.044 0.000 2.953 38 F HA -0.260 4.259 4.527 -0.013 0.000 0.292 38 F C 0.719 176.580 175.800 0.101 0.000 0.747 38 F CA 0.776 58.784 58.000 0.014 0.000 1.222 38 F CB -2.135 36.895 39.000 0.051 0.000 1.457 38 F HN 0.459 nan 8.300 nan 0.000 0.383 39 N N 0.754 119.574 118.700 0.200 0.000 2.437 39 N HA 0.332 5.065 4.740 -0.013 0.000 0.259 39 N C 1.122 176.720 175.510 0.147 0.000 0.983 39 N CA 0.483 53.632 53.050 0.165 0.000 0.937 39 N CB 1.284 39.830 38.487 0.099 0.000 1.122 39 N HN 0.181 nan 8.380 nan 0.000 0.499 40 T N 0.802 115.463 114.554 0.178 0.000 2.915 40 T HA -0.131 4.211 4.350 -0.013 0.000 0.269 40 T C 0.955 175.725 174.700 0.116 0.000 1.071 40 T CA 1.210 63.401 62.100 0.152 0.000 1.132 40 T CB -0.105 68.870 68.868 0.179 0.000 0.878 40 T HN 0.593 nan 8.240 nan 0.000 0.479 41 Q N 0.901 120.760 119.800 0.099 0.000 2.320 41 Q HA 0.459 4.791 4.340 -0.013 0.000 0.201 41 Q C 0.740 176.784 176.000 0.073 0.000 0.910 41 Q CA -0.202 55.652 55.803 0.086 0.000 0.946 41 Q CB 0.127 28.905 28.738 0.067 0.000 1.062 41 Q HN 0.691 nan 8.270 nan 0.000 0.503 42 A N 1.845 124.705 122.820 0.067 0.000 2.488 42 A HA 0.279 4.591 4.320 -0.013 0.000 0.249 42 A C 0.391 177.978 177.584 0.006 0.000 1.083 42 A CA 0.231 52.290 52.037 0.037 0.000 0.768 42 A CB 0.104 19.125 19.000 0.035 0.000 1.017 42 A HN 0.226 nan 8.150 nan 0.000 0.496 43 T N 0.545 115.072 114.554 -0.046 0.000 2.909 43 T HA 0.710 5.053 4.350 -0.013 0.000 0.299 43 T C -0.922 173.697 174.700 -0.134 0.000 1.073 43 T CA -1.086 60.915 62.100 -0.166 0.000 0.999 43 T CB 1.611 70.346 68.868 -0.223 0.000 1.098 43 T HN 0.572 nan 8.240 nan 0.000 0.477 44 N N 0.975 119.570 118.700 -0.175 0.000 2.425 44 N HA 0.348 5.080 4.740 -0.013 0.000 0.289 44 N C -1.271 174.170 175.510 -0.114 0.000 1.074 44 N CA -0.691 52.299 53.050 -0.100 0.000 0.905 44 N CB 3.305 41.765 38.487 -0.046 0.000 1.586 44 N HN 0.650 nan 8.380 nan 0.000 0.490 45 R N 1.426 121.879 120.500 -0.078 0.000 2.404 45 R HA 0.371 4.703 4.340 -0.013 0.000 0.291 45 R C -0.341 175.943 176.300 -0.026 0.000 1.025 45 R CA -0.389 55.676 56.100 -0.058 0.000 0.991 45 R CB 0.658 30.932 30.300 -0.043 0.000 1.053 45 R HN 0.491 nan 8.270 nan 0.000 0.479 46 N N 0.281 118.974 118.700 -0.012 0.000 2.485 46 N HA 0.102 4.834 4.740 -0.013 0.000 0.280 46 N C 0.562 176.075 175.510 0.004 0.000 1.205 46 N CA -0.147 52.905 53.050 0.004 0.000 0.959 46 N CB 1.628 40.127 38.487 0.020 0.000 1.206 46 N HN 0.717 nan 8.380 nan 0.000 0.545 47 T N -2.678 111.881 114.554 0.008 0.000 2.915 47 T HA -0.163 4.179 4.350 -0.013 0.000 0.269 47 T C 0.867 175.569 174.700 0.003 0.000 1.071 47 T CA 1.074 63.177 62.100 0.005 0.000 1.132 47 T CB -0.301 68.571 68.868 0.007 0.000 0.878 47 T HN 0.593 nan 8.240 nan 0.000 0.479 48 D N 1.269 121.673 120.400 0.006 0.000 2.352 48 D HA 0.195 4.827 4.640 -0.013 0.000 0.232 48 D C 1.682 177.975 176.300 -0.011 0.000 1.055 48 D CA 0.613 54.612 54.000 -0.001 0.000 0.891 48 D CB -0.892 39.910 40.800 0.003 0.000 0.897 48 D HN 0.613 nan 8.370 nan 0.000 0.529 49 G N -0.017 108.780 108.800 -0.006 0.000 2.225 49 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.254 49 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.254 49 G C 0.534 175.433 174.900 -0.001 0.000 0.988 49 G CA 0.560 45.656 45.100 -0.007 0.000 0.625 49 G HN 0.861 nan 8.290 nan 0.000 0.527 50 S N -0.413 115.288 115.700 0.001 0.000 2.634 50 S HA 0.720 5.182 4.470 -0.013 0.000 0.261 50 S C 0.032 174.650 174.600 0.030 0.000 1.271 50 S CA 0.838 59.051 58.200 0.022 0.000 0.985 50 S CB 1.903 65.113 63.200 0.017 0.000 0.968 50 S HN 0.797 nan 8.310 nan 0.000 0.568 51 T N 1.138 115.731 114.554 0.066 0.000 2.909 51 T HA 0.467 4.810 4.350 -0.013 0.000 0.299 51 T C -1.712 172.948 174.700 -0.066 0.000 1.073 51 T CA -0.738 61.320 62.100 -0.070 0.000 0.999 51 T CB 1.488 70.230 68.868 -0.211 0.000 1.098 51 T HN 0.636 nan 8.240 nan 0.000 0.477 52 D N 1.438 121.736 120.400 -0.170 0.000 2.168 52 D HA 0.438 5.070 4.640 -0.013 0.000 0.246 52 D C -0.951 175.216 176.300 -0.221 0.000 1.050 52 D CA -0.030 53.952 54.000 -0.030 0.000 0.857 52 D CB 1.185 42.002 40.800 0.028 0.000 1.169 52 D HN 0.410 nan 8.370 nan 0.000 0.453 53 Y N 0.180 120.538 120.300 0.097 0.000 2.425 53 Y HA 0.504 5.046 4.550 -0.014 0.000 0.344 53 Y C 1.093 177.044 175.900 0.085 0.000 0.969 53 Y CA -0.377 57.772 58.100 0.083 0.000 1.052 53 Y CB 2.167 40.673 38.460 0.077 0.000 1.215 53 Y HN 0.654 nan 8.280 nan 0.000 0.451 54 G N 1.788 110.714 108.800 0.210 0.000 2.741 54 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.222 54 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.222 54 G C 0.558 175.522 174.900 0.108 0.000 1.364 54 G CA -0.043 45.147 45.100 0.150 0.000 0.866 54 G HN 0.813 nan 8.290 nan 0.000 0.555 55 I N -0.243 120.375 120.570 0.079 0.000 2.248 55 I HA -0.073 4.089 4.170 -0.013 0.000 0.248 55 I C 2.181 178.312 176.117 0.022 0.000 1.107 55 I CA 2.177 63.502 61.300 0.041 0.000 1.373 55 I CB -0.116 37.872 38.000 -0.020 0.000 1.055 55 I HN 0.413 nan 8.210 nan 0.000 0.418 56 L N 0.115 121.374 121.223 0.060 0.000 2.728 56 L HA 0.202 4.535 4.340 -0.013 0.000 0.238 56 L C 0.144 177.210 176.870 0.328 0.000 1.143 56 L CA -0.133 54.771 54.840 0.107 0.000 0.937 56 L CB 0.069 42.172 42.059 0.073 0.000 1.225 56 L HN 0.175 nan 8.230 nan 0.000 0.507 57 Q N 1.066 121.003 119.800 0.229 0.000 2.439 57 Q HA -0.185 4.147 4.340 -0.013 0.000 0.325 57 Q C -0.165 175.987 176.000 0.253 0.000 1.372 57 Q CA 0.938 56.873 55.803 0.221 0.000 0.909 57 Q CB -1.719 27.134 28.738 0.191 0.000 1.167 57 Q HN 0.494 nan 8.270 nan 0.000 0.418 58 I N 1.075 121.804 120.570 0.266 0.000 2.556 58 I HA 0.035 4.198 4.170 -0.013 0.000 0.284 58 I C 1.356 177.666 176.117 0.322 0.000 1.114 58 I CA 0.073 61.510 61.300 0.227 0.000 1.418 58 I CB 0.455 38.567 38.000 0.187 0.000 1.394 58 I HN 0.161 nan 8.210 nan 0.000 0.552 59 N N 3.960 122.876 118.700 0.360 0.000 2.520 59 N HA -0.011 4.722 4.740 -0.013 0.000 0.273 59 N C 1.040 176.779 175.510 0.382 0.000 1.155 59 N CA -0.041 53.236 53.050 0.379 0.000 0.967 59 N CB 1.195 39.898 38.487 0.359 0.000 1.092 59 N HN 0.721 nan 8.380 nan 0.000 0.457 60 S N 3.401 119.275 115.700 0.290 0.000 2.481 60 S HA -0.086 4.377 4.470 -0.013 0.000 0.231 60 S C 1.722 176.318 174.600 -0.007 0.000 0.996 60 S CA 0.336 58.642 58.200 0.177 0.000 0.942 60 S CB -0.000 63.343 63.200 0.239 0.000 0.768 60 S HN 0.705 nan 8.310 nan 0.000 0.520 61 R N -0.500 119.947 120.500 -0.087 0.000 2.148 61 R HA 0.014 4.347 4.340 -0.013 0.000 0.227 61 R C 1.070 176.885 176.300 -0.808 0.000 1.103 61 R CA 1.519 57.362 56.100 -0.429 0.000 0.983 61 R CB -0.069 29.939 30.300 -0.485 0.000 0.874 61 R HN 0.626 nan 8.270 nan 0.000 0.451 62 W N -2.675 118.438 121.300 -0.311 0.000 3.283 62 W HA 0.234 4.886 4.660 -0.013 0.000 0.235 62 W C 1.098 177.139 176.519 -0.798 0.000 1.123 62 W CA -0.746 56.177 57.345 -0.702 0.000 1.534 62 W CB -0.145 28.575 29.460 -1.234 0.000 0.839 62 W HN -0.009 nan 8.180 nan 0.000 0.734 63 W N 0.195 121.617 121.300 0.205 0.000 2.762 63 W HA 0.259 4.911 4.660 -0.012 0.000 0.265 63 W C 0.849 177.399 176.519 0.051 0.000 1.263 63 W CA 0.201 57.618 57.345 0.118 0.000 1.411 63 W CB -0.301 29.222 29.460 0.105 0.000 1.065 63 W HN -0.294 nan 8.180 nan 0.000 0.609 64 c N -0.693 118.015 118.600 0.181 0.000 3.171 64 c HA 0.677 5.240 4.570 -0.013 0.000 0.308 64 c C -0.694 173.384 174.090 -0.020 0.000 1.334 64 c CA -1.387 54.978 56.329 0.060 0.000 1.473 64 c CB 1.010 43.528 42.510 0.014 0.000 1.866 64 c HN 0.175 nan 8.230 nan 0.000 0.465 65 N N 0.756 119.422 118.700 -0.057 0.000 2.424 65 N HA 0.499 5.232 4.740 -0.013 0.000 0.271 65 N C -0.000 175.448 175.510 -0.103 0.000 0.985 65 N CA -0.107 52.902 53.050 -0.068 0.000 0.921 65 N CB 1.073 39.529 38.487 -0.052 0.000 1.149 65 N HN 0.849 nan 8.380 nan 0.000 0.492 66 D N 2.276 122.629 120.400 -0.078 0.000 2.469 66 D HA 0.186 4.818 4.640 -0.013 0.000 0.215 66 D C 1.031 177.322 176.300 -0.014 0.000 1.154 66 D CA 0.047 54.007 54.000 -0.067 0.000 0.832 66 D CB -0.405 40.393 40.800 -0.004 0.000 1.008 66 D HN 0.709 nan 8.370 nan 0.000 0.506 67 G N 2.202 110.987 108.800 -0.024 0.000 2.180 67 G HA2 -0.390 3.562 3.960 -0.013 0.000 0.263 67 G HA3 -0.390 3.562 3.960 -0.013 0.000 0.263 67 G C 0.805 175.701 174.900 -0.007 0.000 0.989 67 G CA 0.691 45.781 45.100 -0.017 0.000 0.692 67 G HN 0.681 nan 8.290 nan 0.000 0.526 68 R N -1.390 119.112 120.500 0.002 0.000 2.563 68 R HA 0.373 4.706 4.340 -0.013 0.000 0.443 68 R C -0.459 175.839 176.300 -0.003 0.000 0.956 68 R CA 0.178 56.282 56.100 0.005 0.000 1.141 68 R CB 0.031 30.346 30.300 0.024 0.000 1.553 68 R HN 0.149 nan 8.270 nan 0.000 0.577 69 T N 2.834 117.374 114.554 -0.022 0.000 2.977 69 T HA 0.352 4.695 4.350 -0.013 0.000 0.346 69 T C -2.680 171.971 174.700 -0.083 0.000 1.140 69 T CA -1.476 60.596 62.100 -0.046 0.000 1.040 69 T CB 1.774 70.614 68.868 -0.047 0.000 1.046 69 T HN 0.015 nan 8.240 nan 0.000 0.494 70 P HA 0.297 nan 4.420 nan 0.000 0.263 70 P C 1.099 178.320 177.300 -0.131 0.000 1.195 70 P CA 0.862 63.910 63.100 -0.087 0.000 0.762 70 P CB 0.356 32.017 31.700 -0.066 0.000 0.799 71 G N 1.939 110.653 108.800 -0.143 0.000 2.157 71 G HA2 -0.263 3.690 3.960 -0.013 0.000 0.248 71 G HA3 -0.263 3.690 3.960 -0.013 0.000 0.248 71 G C 0.498 175.220 174.900 -0.296 0.000 0.979 71 G CA 0.127 45.109 45.100 -0.197 0.000 0.650 71 G HN 0.771 nan 8.290 nan 0.000 0.529 72 S N -0.451 115.091 115.700 -0.262 0.000 2.558 72 S HA 0.376 4.838 4.470 -0.013 0.000 0.288 72 S C 1.649 176.084 174.600 -0.276 0.000 1.318 72 S CA 0.592 58.606 58.200 -0.309 0.000 1.056 72 S CB 0.591 63.678 63.200 -0.188 0.000 0.853 72 S HN 0.453 nan 8.310 nan 0.000 0.505 73 R N 2.308 122.613 120.500 -0.325 0.000 2.265 73 R HA 0.119 4.452 4.340 -0.013 0.000 0.194 73 R C 0.357 176.592 176.300 -0.109 0.000 0.931 73 R CA 0.209 56.193 56.100 -0.194 0.000 1.032 73 R CB -0.237 29.976 30.300 -0.145 0.000 0.980 73 R HN 0.818 nan 8.270 nan 0.000 0.497 74 N N 1.420 120.061 118.700 -0.099 0.000 2.705 74 N HA -0.185 4.548 4.740 -0.013 0.000 0.255 74 N C 0.310 175.833 175.510 0.021 0.000 1.008 74 N CA 0.247 53.283 53.050 -0.024 0.000 0.742 74 N CB -1.087 37.385 38.487 -0.024 0.000 0.906 74 N HN 0.274 nan 8.380 nan 0.000 0.541 75 L N -1.615 119.621 121.223 0.021 0.000 2.265 75 L HA -0.144 4.188 4.340 -0.013 0.000 0.215 75 L C 1.947 178.942 176.870 0.209 0.000 1.117 75 L CA 1.126 56.021 54.840 0.091 0.000 0.782 75 L CB -0.198 41.859 42.059 -0.003 0.000 0.914 75 L HN 0.456 nan 8.230 nan 0.000 0.441 76 c N -0.445 118.308 118.600 0.255 0.000 2.697 76 c HA 0.145 4.707 4.570 -0.013 0.000 0.267 76 c C 0.920 175.075 174.090 0.109 0.000 1.278 76 c CA -0.792 55.659 56.329 0.203 0.000 1.708 76 c CB -1.409 41.233 42.510 0.221 0.000 1.860 76 c HN 0.557 nan 8.230 nan 0.000 0.589 77 N N 2.055 120.805 118.700 0.083 0.000 2.667 77 N HA -0.182 4.550 4.740 -0.013 0.000 0.263 77 N C -0.713 174.815 175.510 0.029 0.000 1.038 77 N CA 1.512 54.588 53.050 0.043 0.000 0.749 77 N CB -1.065 37.444 38.487 0.037 0.000 0.892 77 N HN 0.785 nan 8.380 nan 0.000 0.546 78 I N -3.802 116.781 120.570 0.022 0.000 2.842 78 I HA 0.580 4.743 4.170 -0.013 0.000 0.297 78 I C -2.847 173.254 176.117 -0.027 0.000 1.380 78 I CA -2.059 59.242 61.300 0.001 0.000 1.018 78 I CB 2.858 40.863 38.000 0.008 0.000 1.311 78 I HN -0.244 nan 8.210 nan 0.000 0.439 79 P HA 0.169 nan 4.420 nan 0.000 0.275 79 P C 0.471 177.682 177.300 -0.148 0.000 1.228 79 P CA -0.218 62.830 63.100 -0.087 0.000 0.786 79 P CB 1.471 33.131 31.700 -0.067 0.000 0.927 80 c N 1.279 119.708 118.600 -0.285 0.000 2.410 80 c HA -0.120 4.442 4.570 -0.013 0.000 0.281 80 c C 2.934 176.774 174.090 -0.416 0.000 1.318 80 c CA 1.710 57.712 56.329 -0.545 0.000 1.776 80 c CB -1.931 39.782 42.510 -1.328 0.000 1.942 80 c HN 0.703 nan 8.230 nan 0.000 0.508 81 S N 1.951 117.506 115.700 -0.241 0.000 2.419 81 S HA -0.101 4.362 4.470 -0.013 0.000 0.233 81 S C 1.956 176.538 174.600 -0.031 0.000 1.016 81 S CA 1.255 59.408 58.200 -0.078 0.000 0.974 81 S CB -0.516 62.663 63.200 -0.035 0.000 0.786 81 S HN 0.655 nan 8.310 nan 0.000 0.492 82 A N 2.001 124.793 122.820 -0.046 0.000 2.019 82 A HA 0.156 4.468 4.320 -0.013 0.000 0.219 82 A C 2.132 179.716 177.584 0.001 0.000 1.164 82 A CA 1.149 53.176 52.037 -0.017 0.000 0.644 82 A CB -0.803 18.185 19.000 -0.020 0.000 0.805 82 A HN 0.578 nan 8.150 nan 0.000 0.449 83 L N -0.773 120.451 121.223 0.001 0.000 2.622 83 L HA 0.029 4.362 4.340 -0.013 0.000 0.233 83 L C 1.254 178.174 176.870 0.083 0.000 1.156 83 L CA 0.284 55.151 54.840 0.043 0.000 0.866 83 L CB -0.252 41.852 42.059 0.075 0.000 0.980 83 L HN 0.368 nan 8.230 nan 0.000 0.448 84 L N -1.923 119.350 121.223 0.083 0.000 2.693 84 L HA 0.173 4.505 4.340 -0.013 0.000 0.235 84 L C 1.238 178.156 176.870 0.079 0.000 1.127 84 L CA -0.196 54.706 54.840 0.103 0.000 0.914 84 L CB 0.307 42.442 42.059 0.127 0.000 1.193 84 L HN 0.035 nan 8.230 nan 0.000 0.502 85 S N 0.105 115.840 115.700 0.059 0.000 2.584 85 S HA 0.010 4.472 4.470 -0.013 0.000 0.270 85 S C 1.550 176.196 174.600 0.076 0.000 1.346 85 S CA 0.221 58.453 58.200 0.052 0.000 1.018 85 S CB 1.068 64.289 63.200 0.034 0.000 0.899 85 S HN 0.407 nan 8.310 nan 0.000 0.542 86 S N 1.501 117.240 115.700 0.064 0.000 2.453 86 S HA -0.052 4.411 4.470 -0.013 0.000 0.231 86 S C 0.410 175.097 174.600 0.144 0.000 1.005 86 S CA 0.546 58.796 58.200 0.083 0.000 0.949 86 S CB -0.382 62.818 63.200 -0.000 0.000 0.774 86 S HN 0.789 nan 8.310 nan 0.000 0.510 87 D N 2.053 122.506 120.400 0.089 0.000 2.339 87 D HA 0.183 4.816 4.640 -0.013 0.000 0.241 87 D C 1.048 177.353 176.300 0.010 0.000 1.183 87 D CA -0.637 53.407 54.000 0.073 0.000 0.859 87 D CB 0.454 41.284 40.800 0.049 0.000 1.067 87 D HN 0.447 nan 8.370 nan 0.000 0.484 88 I N 0.889 121.420 120.570 -0.066 0.000 3.334 88 I HA -0.052 4.110 4.170 -0.013 0.000 0.282 88 I C 1.140 177.071 176.117 -0.311 0.000 1.313 88 I CA 0.015 61.190 61.300 -0.208 0.000 1.396 88 I CB -0.376 37.408 38.000 -0.360 0.000 1.054 88 I HN 0.134 nan 8.210 nan 0.000 0.495 89 T N 2.000 116.389 114.554 -0.276 0.000 2.624 89 T HA -0.263 4.079 4.350 -0.013 0.000 0.268 89 T C 2.159 176.787 174.700 -0.119 0.000 1.041 89 T CA 2.212 64.197 62.100 -0.192 0.000 1.159 89 T CB -0.371 68.511 68.868 0.022 0.000 0.863 89 T HN 0.666 nan 8.240 nan 0.000 0.434 90 A N 1.067 123.844 122.820 -0.072 0.000 1.902 90 A HA -0.106 4.206 4.320 -0.013 0.000 0.217 90 A C 2.656 180.202 177.584 -0.063 0.000 1.181 90 A CA 2.066 54.075 52.037 -0.047 0.000 0.623 90 A CB -0.969 18.019 19.000 -0.020 0.000 0.818 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.599 115.052 115.700 -0.081 0.000 2.356 91 S HA -0.137 4.325 4.470 -0.013 0.000 0.223 91 S C 1.932 176.447 174.600 -0.141 0.000 1.032 91 S CA 1.489 59.643 58.200 -0.077 0.000 1.005 91 S CB -0.446 62.706 63.200 -0.080 0.000 0.867 91 S HN 0.350 nan 8.310 nan 0.000 0.449 92 V N 2.478 122.252 119.914 -0.234 0.000 2.295 92 V HA -0.220 3.892 4.120 -0.013 0.000 0.246 92 V C 1.857 177.781 176.094 -0.283 0.000 1.049 92 V CA 1.818 63.923 62.300 -0.326 0.000 1.024 92 V CB -0.952 30.634 31.823 -0.395 0.000 0.648 92 V HN 0.512 nan 8.190 nan 0.000 0.447 93 N N -0.976 117.613 118.700 -0.185 0.000 2.166 93 N HA -0.218 4.515 4.740 -0.013 0.000 0.186 93 N C 1.901 177.345 175.510 -0.110 0.000 1.019 93 N CA 1.512 54.477 53.050 -0.141 0.000 0.856 93 N CB -0.280 38.165 38.487 -0.070 0.000 0.993 93 N HN 0.514 nan 8.380 nan 0.000 0.426 94 c N 0.797 119.350 118.600 -0.078 0.000 2.466 94 c HA 0.140 4.702 4.570 -0.013 0.000 0.278 94 c C 2.885 176.904 174.090 -0.120 0.000 1.288 94 c CA 0.781 57.080 56.329 -0.050 0.000 1.722 94 c CB -1.126 41.385 42.510 0.001 0.000 2.017 94 c HN 0.472 nan 8.230 nan 0.000 0.488 95 A N 0.337 123.108 122.820 -0.082 0.000 1.940 95 A HA -0.199 4.113 4.320 -0.013 0.000 0.219 95 A C 2.197 179.786 177.584 0.009 0.000 1.176 95 A CA 1.840 53.918 52.037 0.068 0.000 0.631 95 A CB -0.599 18.416 19.000 0.025 0.000 0.814 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.207 120.067 120.400 -0.209 0.000 2.063 96 K HA -0.155 4.157 4.320 -0.013 0.000 0.208 96 K C 2.036 178.652 176.600 0.028 0.000 1.048 96 K CA 1.682 57.813 56.287 -0.260 0.000 0.928 96 K CB -0.155 32.039 32.500 -0.509 0.000 0.713 96 K HN 0.461 nan 8.250 nan 0.000 0.442 97 K N 0.555 120.943 120.400 -0.021 0.000 2.062 97 K HA -0.046 4.267 4.320 -0.013 0.000 0.205 97 K C 2.153 178.709 176.600 -0.074 0.000 1.051 97 K CA 1.019 57.325 56.287 0.033 0.000 0.941 97 K CB -0.098 32.457 32.500 0.092 0.000 0.719 97 K HN 0.117 nan 8.250 nan 0.000 0.440 98 I N 0.657 120.998 120.570 -0.381 0.000 2.142 98 I HA -0.260 3.902 4.170 -0.013 0.000 0.240 98 I C 2.385 178.382 176.117 -0.200 0.000 1.078 98 I CA 1.025 61.917 61.300 -0.680 0.000 1.343 98 I CB -0.382 36.982 38.000 -1.060 0.000 1.046 98 I HN -0.040 nan 8.210 nan 0.000 0.405 99 V N 0.158 120.119 119.914 0.077 0.000 2.720 99 V HA -0.208 3.905 4.120 -0.013 0.000 0.256 99 V C 2.128 178.329 176.094 0.178 0.000 1.082 99 V CA 2.093 64.511 62.300 0.197 0.000 1.101 99 V CB -0.138 31.944 31.823 0.432 0.000 0.693 99 V HN 0.379 nan 8.190 nan 0.000 0.479 100 S N -0.751 115.054 115.700 0.175 0.000 2.575 100 S HA -0.021 4.441 4.470 -0.013 0.000 0.215 100 S C 1.328 175.990 174.600 0.102 0.000 0.966 100 S CA 0.605 58.897 58.200 0.152 0.000 0.911 100 S CB -0.102 63.206 63.200 0.180 0.000 0.780 100 S HN 0.728 nan 8.310 nan 0.000 0.514 101 D N 1.131 121.581 120.400 0.083 0.000 2.392 101 D HA 0.072 4.704 4.640 -0.013 0.000 0.228 101 D C 1.471 177.799 176.300 0.046 0.000 1.003 101 D CA 1.039 55.090 54.000 0.086 0.000 0.917 101 D CB -0.253 40.621 40.800 0.124 0.000 0.890 101 D HN 0.447 nan 8.370 nan 0.000 0.532 102 G N -0.209 108.618 108.800 0.046 0.000 2.232 102 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.226 102 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.226 102 G C 1.012 175.932 174.900 0.033 0.000 0.996 102 G CA 0.141 45.262 45.100 0.035 0.000 0.626 102 G HN 0.374 nan 8.290 nan 0.000 0.509 103 N N 1.305 120.019 118.700 0.023 0.000 2.184 103 N HA 0.346 5.078 4.740 -0.013 0.000 0.206 103 N C 1.541 177.077 175.510 0.044 0.000 1.151 103 N CA 1.167 54.233 53.050 0.027 0.000 0.878 103 N CB 1.194 39.679 38.487 -0.005 0.000 1.014 103 N HN 1.270 nan 8.380 nan 0.000 0.512 104 G N 2.102 110.932 108.800 0.049 0.000 2.564 104 G HA2 -0.340 3.613 3.960 -0.013 0.000 0.273 104 G HA3 -0.340 3.613 3.960 -0.013 0.000 0.273 104 G C 0.701 175.497 174.900 -0.174 0.000 1.242 104 G CA 0.195 45.317 45.100 0.036 0.000 0.951 104 G HN 0.205 nan 8.290 nan 0.000 0.564 105 M N 1.437 120.677 119.600 -0.599 0.000 2.659 105 M HA 0.026 4.498 4.480 -0.013 0.000 0.243 105 M C 1.944 178.172 176.300 -0.119 0.000 1.111 105 M CA 0.492 55.318 55.300 -0.790 0.000 1.070 105 M CB -0.382 30.788 32.600 -2.383 0.000 1.525 105 M HN 0.468 nan 8.290 nan 0.000 0.517 106 N N 1.030 119.791 118.700 0.101 0.000 2.520 106 N HA -0.049 4.683 4.740 -0.013 0.000 0.185 106 N C 1.616 177.209 175.510 0.139 0.000 1.068 106 N CA 0.905 54.135 53.050 0.301 0.000 0.911 106 N CB 0.002 38.628 38.487 0.232 0.000 0.961 106 N HN 0.348 nan 8.380 nan 0.000 0.446 107 A N 0.178 122.983 122.820 -0.025 0.000 2.019 107 A HA -0.104 4.208 4.320 -0.013 0.000 0.219 107 A C 0.662 178.077 177.584 -0.281 0.000 1.164 107 A CA 0.541 52.424 52.037 -0.256 0.000 0.644 107 A CB -0.206 18.431 19.000 -0.605 0.000 0.805 107 A HN 0.283 nan 8.150 nan 0.000 0.449 108 W N -0.076 121.228 121.300 0.007 0.000 2.283 108 W HA 0.352 5.005 4.660 -0.012 0.000 0.317 108 W C 1.087 177.680 176.519 0.123 0.000 1.042 108 W CA -0.777 56.598 57.345 0.051 0.000 1.348 108 W CB 1.106 30.574 29.460 0.013 0.000 1.216 108 W HN 0.047 nan 8.180 nan 0.000 0.404 109 V N 4.842 124.895 119.914 0.231 0.000 2.392 109 V HA -0.315 3.798 4.120 -0.013 0.000 0.249 109 V C 1.992 178.170 176.094 0.141 0.000 1.059 109 V CA 3.018 65.411 62.300 0.155 0.000 1.051 109 V CB -0.294 31.583 31.823 0.091 0.000 0.658 109 V HN 0.589 nan 8.190 nan 0.000 0.455 110 A N -1.417 121.511 122.820 0.180 0.000 1.969 110 A HA -0.217 4.096 4.320 -0.013 0.000 0.218 110 A C 1.896 179.548 177.584 0.113 0.000 1.169 110 A CA 1.623 53.730 52.037 0.118 0.000 0.635 110 A CB -0.920 18.179 19.000 0.165 0.000 0.810 110 A HN 0.860 nan 8.150 nan 0.000 0.445 111 W N 0.646 121.982 121.300 0.059 0.000 2.378 111 W HA -0.132 4.520 4.660 -0.014 0.000 0.313 111 W C 2.383 178.906 176.519 0.007 0.000 1.197 111 W CA 1.898 59.245 57.345 0.003 0.000 1.304 111 W CB -0.293 29.136 29.460 -0.051 0.000 1.148 111 W HN 0.271 nan 8.180 nan 0.000 0.494 112 R N 0.157 120.657 120.500 -0.001 0.000 2.083 112 R HA -0.201 4.131 4.340 -0.013 0.000 0.237 112 R C 1.869 178.015 176.300 -0.257 0.000 1.137 112 R CA 2.023 58.012 56.100 -0.185 0.000 0.951 112 R CB -0.585 29.765 30.300 0.083 0.000 0.851 112 R HN 0.167 nan 8.270 nan 0.000 0.434 113 N N -0.103 118.506 118.700 -0.152 0.000 2.416 113 N HA -0.045 4.687 4.740 -0.013 0.000 0.177 113 N C 0.904 176.281 175.510 -0.223 0.000 1.036 113 N CA 0.976 53.930 53.050 -0.160 0.000 0.901 113 N CB 0.246 38.670 38.487 -0.104 0.000 0.976 113 N HN 0.303 nan 8.380 nan 0.000 0.444 114 R N -1.746 118.591 120.500 -0.272 0.000 2.521 114 R HA 0.338 4.670 4.340 -0.013 0.000 0.289 114 R C 0.895 177.068 176.300 -0.212 0.000 0.936 114 R CA -0.017 55.883 56.100 -0.332 0.000 1.089 114 R CB 0.461 30.364 30.300 -0.661 0.000 1.348 114 R HN 0.107 nan 8.270 nan 0.000 0.536 115 c N 0.544 118.965 118.600 -0.297 0.000 2.426 115 c HA 0.190 4.752 4.570 -0.013 0.000 0.436 115 c C 0.996 174.817 174.090 -0.448 0.000 1.380 115 c CA -0.418 55.761 56.329 -0.251 0.000 2.446 115 c CB 0.074 42.440 42.510 -0.241 0.000 2.794 115 c HN 0.273 nan 8.230 nan 0.000 0.559 116 K N 1.291 121.086 120.400 -1.009 0.000 2.504 116 K HA 0.244 4.557 4.320 -0.013 0.000 0.278 116 K C 1.134 177.524 176.600 -0.349 0.000 1.025 116 K CA 1.300 57.042 56.287 -0.907 0.000 1.093 116 K CB -0.262 31.557 32.500 -1.134 0.000 0.873 116 K HN 0.708 nan 8.250 nan 0.000 0.483 117 G N 2.520 111.223 108.800 -0.161 0.000 2.162 117 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.260 117 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.260 117 G C 0.156 175.034 174.900 -0.037 0.000 0.976 117 G CA 0.770 45.828 45.100 -0.071 0.000 0.655 117 G HN 0.841 nan 8.290 nan 0.000 0.533 118 T N -2.710 111.833 114.554 -0.018 0.000 2.937 118 T HA 0.557 4.900 4.350 -0.013 0.000 0.283 118 T C -0.123 174.619 174.700 0.070 0.000 1.012 118 T CA 0.145 62.261 62.100 0.027 0.000 0.997 118 T CB 2.059 70.960 68.868 0.056 0.000 1.136 118 T HN 0.072 nan 8.240 nan 0.000 0.551 119 D N 1.229 121.667 120.400 0.064 0.000 2.498 119 D HA 0.125 4.758 4.640 -0.013 0.000 0.229 119 D C 1.630 178.004 176.300 0.124 0.000 1.188 119 D CA -0.374 53.666 54.000 0.066 0.000 1.028 119 D CB -0.333 40.479 40.800 0.020 0.000 1.087 119 D HN 0.520 nan 8.370 nan 0.000 0.510 120 V N 1.294 121.331 119.914 0.206 0.000 2.720 120 V HA -0.262 3.851 4.120 -0.013 0.000 0.256 120 V C 1.793 178.078 176.094 0.317 0.000 1.082 120 V CA 1.239 63.759 62.300 0.367 0.000 1.101 120 V CB -0.860 31.169 31.823 0.342 0.000 0.693 120 V HN 0.270 nan 8.190 nan 0.000 0.479 121 Q N 1.683 121.590 119.800 0.178 0.000 2.234 121 Q HA -0.013 4.320 4.340 -0.013 0.000 0.206 121 Q C 2.402 178.456 176.000 0.091 0.000 0.980 121 Q CA 2.057 57.939 55.803 0.132 0.000 0.869 121 Q CB -0.801 27.986 28.738 0.082 0.000 0.912 121 Q HN 0.767 nan 8.270 nan 0.000 0.436 122 A N -0.295 122.530 122.820 0.009 0.000 2.024 122 A HA -0.180 4.132 4.320 -0.013 0.000 0.220 122 A C 1.453 178.959 177.584 -0.131 0.000 1.164 122 A CA 1.099 53.062 52.037 -0.123 0.000 0.643 122 A CB -0.971 17.866 19.000 -0.272 0.000 0.806 122 A HN 0.596 nan 8.150 nan 0.000 0.451 123 W N 0.081 121.422 121.300 0.069 0.000 2.465 123 W HA 0.007 4.658 4.660 -0.014 0.000 0.268 123 W C 1.700 178.253 176.519 0.057 0.000 1.242 123 W CA 0.973 58.362 57.345 0.074 0.000 1.248 123 W CB -0.143 29.373 29.460 0.093 0.000 1.118 123 W HN 0.531 nan 8.180 nan 0.000 0.587 124 I N -2.552 118.154 120.570 0.227 0.000 4.154 124 I HA 0.336 4.498 4.170 -0.013 0.000 0.334 124 I C 1.021 177.188 176.117 0.084 0.000 1.371 124 I CA -0.605 60.783 61.300 0.146 0.000 1.110 124 I CB -0.311 37.769 38.000 0.133 0.000 1.085 124 I HN -0.332 nan 8.210 nan 0.000 0.398 125 R N 2.107 122.643 120.500 0.060 0.000 2.570 125 R HA 0.311 4.643 4.340 -0.013 0.000 0.277 125 R C 1.317 177.630 176.300 0.021 0.000 1.039 125 R CA 1.592 57.708 56.100 0.027 0.000 1.065 125 R CB 0.363 30.661 30.300 -0.003 0.000 0.964 125 R HN 0.563 nan 8.270 nan 0.000 0.428 126 G N 2.451 111.262 108.800 0.017 0.000 2.225 126 G HA2 -0.308 3.645 3.960 -0.013 0.000 0.254 126 G HA3 -0.308 3.645 3.960 -0.013 0.000 0.254 126 G C 0.049 174.960 174.900 0.018 0.000 0.988 126 G CA 0.125 45.234 45.100 0.014 0.000 0.625 126 G HN 0.686 nan 8.290 nan 0.000 0.527 127 c N 0.944 119.559 118.600 0.025 0.000 2.536 127 c HA 0.615 5.178 4.570 -0.013 0.000 0.396 127 c C 1.182 175.283 174.090 0.019 0.000 1.279 127 c CA -0.585 55.757 56.329 0.023 0.000 2.148 127 c CB 0.760 43.288 42.510 0.030 0.000 2.584 127 c HN 0.578 nan 8.230 nan 0.000 0.579 128 R N 2.695 123.204 120.500 0.015 0.000 2.248 128 R HA 0.566 4.898 4.340 -0.013 0.000 0.337 128 R C -0.833 175.475 176.300 0.013 0.000 1.106 128 R CA 0.066 56.173 56.100 0.013 0.000 0.959 128 R CB -0.130 30.175 30.300 0.009 0.000 1.075 128 R HN 0.740 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.232 121.223 0.016 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502