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 2xjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY 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 0.000 176.616 176.600 0.026 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 2 V N 5.219 125.135 119.914 0.003 0.000 2.348 2 V HA 0.391 4.505 4.120 -0.011 0.000 0.270 2 V C -0.194 175.925 176.094 0.041 0.000 1.037 2 V CA -0.492 61.869 62.300 0.101 0.000 0.872 2 V CB 0.138 32.020 31.823 0.098 0.000 1.002 2 V HN 0.538 nan 8.190 nan 0.000 0.464 3 F N 2.811 122.789 119.950 0.047 0.000 2.459 3 F HA 0.515 5.044 4.527 0.004 0.000 0.346 3 F C 1.356 177.105 175.800 -0.084 0.000 1.128 3 F CA 0.543 58.510 58.000 -0.056 0.000 1.268 3 F CB 0.716 39.617 39.000 -0.165 0.000 1.161 3 F HN 0.560 nan 8.300 nan 0.000 0.583 4 G N 2.048 110.878 108.800 0.050 0.000 2.572 4 G HA2 0.170 4.123 3.960 -0.011 0.000 0.261 4 G HA3 0.170 4.123 3.960 -0.011 0.000 0.261 4 G C 0.858 175.616 174.900 -0.238 0.000 1.197 4 G CA -0.569 44.523 45.100 -0.014 0.000 0.870 4 G HN 0.786 nan 8.290 nan 0.000 0.548 5 R N -0.231 120.121 120.500 -0.247 0.000 2.080 5 R HA -0.142 4.191 4.340 -0.011 0.000 0.236 5 R C 2.376 178.554 176.300 -0.203 0.000 1.137 5 R CA 2.244 58.120 56.100 -0.374 0.000 0.943 5 R CB -0.700 29.649 30.300 0.083 0.000 0.846 5 R HN 0.540 nan 8.270 nan 0.000 0.431 6 c N 0.592 119.154 118.600 -0.063 0.000 2.435 6 c HA -0.013 4.550 4.570 -0.011 0.000 0.279 6 c C 2.528 176.604 174.090 -0.023 0.000 1.321 6 c CA 0.624 56.937 56.329 -0.026 0.000 1.752 6 c CB -0.791 41.721 42.510 0.003 0.000 1.959 6 c HN 0.652 nan 8.230 nan 0.000 0.500 7 E N 0.745 120.943 120.200 -0.003 0.000 2.051 7 E HA -0.245 4.098 4.350 -0.011 0.000 0.192 7 E C 2.057 178.726 176.600 0.115 0.000 0.991 7 E CA 1.202 57.651 56.400 0.082 0.000 0.799 7 E CB -0.187 29.582 29.700 0.115 0.000 0.748 7 E HN 0.513 nan 8.360 nan 0.000 0.449 8 L N 0.825 122.039 121.223 -0.015 0.000 2.056 8 L HA -0.047 4.286 4.340 -0.011 0.000 0.207 8 L C 2.280 178.992 176.870 -0.263 0.000 1.078 8 L CA 2.048 56.670 54.840 -0.364 0.000 0.749 8 L CB -0.689 40.960 42.059 -0.683 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.236 122.482 122.820 -0.171 0.000 1.892 9 A HA -0.220 4.094 4.320 -0.011 0.000 0.218 9 A C 2.470 180.025 177.584 -0.049 0.000 1.188 9 A CA 2.205 54.196 52.037 -0.076 0.000 0.631 9 A CB -1.291 17.701 19.000 -0.014 0.000 0.822 9 A HN 0.589 nan 8.150 nan 0.000 0.447 10 A N -0.407 122.397 122.820 -0.027 0.000 1.902 10 A HA 0.171 4.485 4.320 -0.011 0.000 0.217 10 A C 2.515 180.104 177.584 0.008 0.000 1.181 10 A CA 2.152 54.190 52.037 0.001 0.000 0.623 10 A CB -1.008 18.003 19.000 0.019 0.000 0.818 10 A HN 1.104 nan 8.150 nan 0.000 0.443 11 A N -0.632 122.191 122.820 0.005 0.000 1.898 11 A HA -0.104 4.210 4.320 -0.011 0.000 0.216 11 A C 2.255 179.839 177.584 0.000 0.000 1.181 11 A CA 1.779 53.840 52.037 0.041 0.000 0.620 11 A CB -0.536 18.455 19.000 -0.016 0.000 0.819 11 A HN 0.519 nan 8.150 nan 0.000 0.442 12 M N -0.888 118.632 119.600 -0.134 0.000 2.159 12 M HA -0.171 4.302 4.480 -0.011 0.000 0.263 12 M C 2.277 178.513 176.300 -0.106 0.000 1.063 12 M CA 2.044 57.237 55.300 -0.177 0.000 1.110 12 M CB -0.245 32.222 32.600 -0.222 0.000 1.374 12 M HN 0.475 nan 8.290 nan 0.000 0.411 13 K N 0.239 120.608 120.400 -0.052 0.000 2.057 13 K HA -0.204 4.109 4.320 -0.011 0.000 0.206 13 K C 2.073 178.658 176.600 -0.025 0.000 1.050 13 K CA 1.325 57.595 56.287 -0.028 0.000 0.935 13 K CB -0.001 32.497 32.500 -0.003 0.000 0.715 13 K HN 0.001 nan 8.250 nan 0.000 0.439 14 R N 0.455 120.950 120.500 -0.008 0.000 2.105 14 R HA -0.126 4.207 4.340 -0.011 0.000 0.239 14 R C 1.317 177.543 176.300 -0.123 0.000 1.135 14 R CA 1.837 57.907 56.100 -0.051 0.000 0.967 14 R CB -0.495 29.786 30.300 -0.031 0.000 0.861 14 R HN 0.417 nan 8.270 nan 0.000 0.442 15 H N -1.411 117.588 119.070 -0.118 0.000 2.524 15 H HA 0.224 4.772 4.556 -0.013 0.000 0.280 15 H C 0.444 175.660 175.328 -0.186 0.000 1.018 15 H CA 0.610 56.569 56.048 -0.148 0.000 1.165 15 H CB 0.560 30.213 29.762 -0.180 0.000 1.411 15 H HN 0.546 nan 8.280 nan 0.000 0.569 16 G N 1.060 109.817 108.800 -0.073 0.000 2.131 16 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.223 16 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.223 16 G C 1.008 175.833 174.900 -0.125 0.000 0.990 16 G CA 0.188 45.244 45.100 -0.073 0.000 0.671 16 G HN 0.388 nan 8.290 nan 0.000 0.521 17 L N 0.049 121.119 121.223 -0.256 0.000 2.341 17 L HA 0.173 4.506 4.340 -0.011 0.000 0.214 17 L C 1.294 178.087 176.870 -0.127 0.000 1.115 17 L CA 0.324 54.884 54.840 -0.466 0.000 0.820 17 L CB -0.041 41.418 42.059 -1.001 0.000 0.944 17 L HN 0.236 nan 8.230 nan 0.000 0.452 18 D N 1.349 121.752 120.400 0.005 0.000 2.412 18 D HA -0.084 4.549 4.640 -0.011 0.000 0.257 18 D C 0.538 176.939 176.300 0.170 0.000 1.217 18 D CA 0.473 54.548 54.000 0.125 0.000 0.897 18 D CB 0.115 40.964 40.800 0.081 0.000 1.132 18 D HN 0.068 nan 8.370 nan 0.000 0.493 19 N N 2.591 121.441 118.700 0.250 0.000 2.693 19 N HA -0.323 4.410 4.740 -0.011 0.000 0.249 19 N C -0.699 174.948 175.510 0.228 0.000 1.119 19 N CA 0.403 53.584 53.050 0.218 0.000 0.717 19 N CB -1.569 36.982 38.487 0.106 0.000 1.071 19 N HN 0.555 nan 8.380 nan 0.000 0.555 20 Y N 1.699 122.136 120.300 0.228 0.000 2.544 20 Y HA 0.025 4.569 4.550 -0.010 0.000 0.330 20 Y C 1.399 177.498 175.900 0.333 0.000 1.136 20 Y CA 0.418 58.630 58.100 0.187 0.000 1.417 20 Y CB 0.440 38.916 38.460 0.026 0.000 1.229 20 Y HN 0.060 nan 8.280 nan 0.000 0.532 21 R N 4.031 124.341 120.500 -0.317 0.000 3.863 21 R HA -0.204 4.130 4.340 -0.011 0.000 0.313 21 R C 0.929 177.250 176.300 0.036 0.000 1.202 21 R CA 0.993 57.055 56.100 -0.064 0.000 0.852 21 R CB -1.942 28.484 30.300 0.210 0.000 1.292 21 R HN 1.502 nan 8.270 nan 0.000 0.519 22 G N -1.877 106.917 108.800 -0.010 0.000 2.176 22 G HA2 -0.373 3.580 3.960 -0.011 0.000 0.253 22 G HA3 -0.373 3.580 3.960 -0.011 0.000 0.253 22 G C -0.218 174.569 174.900 -0.188 0.000 0.979 22 G CA 0.412 45.439 45.100 -0.122 0.000 0.641 22 G HN 0.348 nan 8.290 nan 0.000 0.530 23 Y N 2.422 122.786 120.300 0.108 0.000 2.404 23 Y HA 0.517 5.060 4.550 -0.011 0.000 0.344 23 Y C 1.274 177.278 175.900 0.173 0.000 0.970 23 Y CA -0.221 57.900 58.100 0.034 0.000 1.180 23 Y CB 1.103 39.425 38.460 -0.230 0.000 1.138 23 Y HN 0.395 nan 8.280 nan 0.000 0.510 24 S N 2.590 118.418 115.700 0.214 0.000 2.566 24 S HA -0.067 4.396 4.470 -0.011 0.000 0.280 24 S C 1.221 176.008 174.600 0.312 0.000 1.343 24 S CA -0.703 57.632 58.200 0.225 0.000 1.036 24 S CB 0.677 63.969 63.200 0.153 0.000 0.866 24 S HN 0.769 nan 8.310 nan 0.000 0.526 25 L N 3.220 124.621 121.223 0.297 0.000 2.081 25 L HA 0.033 4.366 4.340 -0.011 0.000 0.212 25 L C 2.444 179.468 176.870 0.257 0.000 1.080 25 L CA 2.445 57.469 54.840 0.307 0.000 0.754 25 L CB -1.507 40.658 42.059 0.175 0.000 0.893 25 L HN 1.024 nan 8.230 nan 0.000 0.433 26 G N -1.186 107.746 108.800 0.221 0.000 2.448 26 G HA2 -0.284 3.670 3.960 -0.011 0.000 0.219 26 G HA3 -0.284 3.670 3.960 -0.011 0.000 0.219 26 G C 1.493 176.502 174.900 0.182 0.000 1.127 26 G CA 0.710 45.958 45.100 0.247 0.000 0.766 26 G HN 0.469 nan 8.290 nan 0.000 0.552 27 N N 0.101 118.882 118.700 0.135 0.000 2.142 27 N HA -0.105 4.629 4.740 -0.011 0.000 0.186 27 N C 1.963 177.355 175.510 -0.197 0.000 1.023 27 N CA 1.097 54.178 53.050 0.052 0.000 0.852 27 N CB -0.243 38.219 38.487 -0.041 0.000 0.998 27 N HN 0.582 nan 8.380 nan 0.000 0.424 28 W N 1.095 122.333 121.300 -0.104 0.000 2.409 28 W HA -0.025 4.628 4.660 -0.011 0.000 0.299 28 W C 2.344 178.716 176.519 -0.245 0.000 1.203 28 W CA 0.062 57.248 57.345 -0.265 0.000 1.298 28 W CB -0.638 28.675 29.460 -0.245 0.000 1.127 28 W HN -0.197 nan 8.180 nan 0.000 0.528 29 V N -0.459 119.483 119.914 0.047 0.000 2.358 29 V HA -0.329 3.784 4.120 -0.011 0.000 0.246 29 V C 2.184 178.087 176.094 -0.318 0.000 1.047 29 V CA 1.694 63.975 62.300 -0.032 0.000 1.035 29 V CB -1.193 30.675 31.823 0.074 0.000 0.658 29 V HN 0.418 nan 8.190 nan 0.000 0.452 30 c N 0.460 118.704 118.600 -0.594 0.000 2.413 30 c HA -0.147 4.416 4.570 -0.011 0.000 0.276 30 c C 3.117 176.869 174.090 -0.563 0.000 1.236 30 c CA 1.030 56.697 56.329 -1.102 0.000 1.735 30 c CB -1.215 40.931 42.510 -0.606 0.000 2.031 30 c HN 0.587 nan 8.230 nan 0.000 0.474 31 A N 0.379 123.056 122.820 -0.237 0.000 1.883 31 A HA 0.034 4.348 4.320 -0.011 0.000 0.217 31 A C 2.484 179.934 177.584 -0.223 0.000 1.186 31 A CA 2.515 54.459 52.037 -0.156 0.000 0.624 31 A CB -1.257 17.516 19.000 -0.377 0.000 0.822 31 A HN 0.885 nan 8.150 nan 0.000 0.444 32 A N -0.165 122.518 122.820 -0.227 0.000 1.902 32 A HA -0.165 4.148 4.320 -0.011 0.000 0.217 32 A C 2.065 179.464 177.584 -0.307 0.000 1.181 32 A CA 2.442 54.400 52.037 -0.132 0.000 0.623 32 A CB -0.458 18.561 19.000 0.031 0.000 0.818 32 A HN 0.492 nan 8.150 nan 0.000 0.443 33 K N -0.637 119.362 120.400 -0.669 0.000 2.044 33 K HA -0.143 4.170 4.320 -0.011 0.000 0.210 33 K C 1.231 177.313 176.600 -0.864 0.000 1.049 33 K CA 2.024 57.499 56.287 -1.352 0.000 0.927 33 K CB -0.591 30.827 32.500 -1.803 0.000 0.713 33 K HN 0.384 nan 8.250 nan 0.000 0.443 34 F N 0.875 120.610 119.950 -0.357 0.000 2.664 34 F HA 0.172 4.693 4.527 -0.009 0.000 0.296 34 F C 2.009 177.740 175.800 -0.114 0.000 1.125 34 F CA 0.360 58.240 58.000 -0.200 0.000 1.444 34 F CB 0.009 38.923 39.000 -0.143 0.000 1.114 34 F HN 0.057 nan 8.300 nan 0.000 0.576 35 E N -0.146 120.074 120.200 0.032 0.000 2.076 35 E HA -0.063 4.281 4.350 -0.011 0.000 0.190 35 E C 1.904 178.520 176.600 0.025 0.000 0.979 35 E CA 1.656 58.095 56.400 0.066 0.000 0.807 35 E CB -0.275 29.477 29.700 0.086 0.000 0.761 35 E HN 0.390 nan 8.360 nan 0.000 0.454 36 S N -0.749 114.928 115.700 -0.039 0.000 2.787 36 S HA 0.102 4.566 4.470 -0.011 0.000 0.255 36 S C 0.472 175.032 174.600 -0.067 0.000 1.051 36 S CA 0.065 58.255 58.200 -0.018 0.000 1.124 36 S CB 0.230 63.447 63.200 0.028 0.000 1.104 36 S HN 0.048 nan 8.310 nan 0.000 0.623 37 N N 1.329 119.895 118.700 -0.223 0.000 2.708 37 N HA -0.228 4.505 4.740 -0.011 0.000 0.249 37 N C -0.519 174.865 175.510 -0.211 0.000 1.097 37 N CA 0.935 53.772 53.050 -0.356 0.000 0.710 37 N CB -2.314 36.087 38.487 -0.144 0.000 1.032 37 N HN 0.611 nan 8.380 nan 0.000 0.551 38 F N -3.870 116.066 119.950 -0.024 0.000 2.988 38 F HA -0.263 4.257 4.527 -0.012 0.000 0.287 38 F C 0.736 176.603 175.800 0.111 0.000 0.781 38 F CA 0.616 58.632 58.000 0.027 0.000 1.221 38 F CB -2.124 36.919 39.000 0.072 0.000 1.392 38 F HN 0.383 nan 8.300 nan 0.000 0.425 39 N N 0.876 119.705 118.700 0.214 0.000 2.457 39 N HA 0.286 5.019 4.740 -0.011 0.000 0.250 39 N C 1.192 176.797 175.510 0.158 0.000 0.982 39 N CA 0.524 53.680 53.050 0.177 0.000 0.941 39 N CB 1.256 39.806 38.487 0.106 0.000 1.120 39 N HN 0.208 nan 8.380 nan 0.000 0.505 40 T N 0.918 115.586 114.554 0.190 0.000 2.849 40 T HA -0.179 4.164 4.350 -0.011 0.000 0.270 40 T C 0.966 175.738 174.700 0.120 0.000 1.066 40 T CA 1.329 63.523 62.100 0.156 0.000 1.130 40 T CB -0.095 68.878 68.868 0.174 0.000 0.864 40 T HN 0.602 nan 8.240 nan 0.000 0.481 41 Q N 0.776 120.638 119.800 0.103 0.000 2.360 41 Q HA 0.474 4.807 4.340 -0.011 0.000 0.202 41 Q C 0.857 176.905 176.000 0.080 0.000 0.915 41 Q CA -0.148 55.710 55.803 0.091 0.000 0.943 41 Q CB 0.163 28.944 28.738 0.071 0.000 1.064 41 Q HN 0.713 nan 8.270 nan 0.000 0.511 42 A N 1.872 124.735 122.820 0.072 0.000 2.511 42 A HA 0.258 4.571 4.320 -0.011 0.000 0.242 42 A C 0.409 177.997 177.584 0.007 0.000 1.069 42 A CA 0.356 52.416 52.037 0.039 0.000 0.763 42 A CB 0.122 19.146 19.000 0.040 0.000 1.001 42 A HN 0.230 nan 8.150 nan 0.000 0.498 43 T N 0.449 114.974 114.554 -0.048 0.000 2.912 43 T HA 0.677 5.020 4.350 -0.011 0.000 0.299 43 T C -1.022 173.590 174.700 -0.147 0.000 1.052 43 T CA -1.061 60.931 62.100 -0.179 0.000 0.996 43 T CB 1.481 70.223 68.868 -0.211 0.000 1.070 43 T HN 0.571 nan 8.240 nan 0.000 0.465 44 N N 1.297 119.885 118.700 -0.187 0.000 2.397 44 N HA 0.359 5.093 4.740 -0.011 0.000 0.291 44 N C -1.122 174.315 175.510 -0.122 0.000 1.065 44 N CA -0.760 52.225 53.050 -0.107 0.000 0.884 44 N CB 2.838 41.295 38.487 -0.051 0.000 1.551 44 N HN 0.556 nan 8.380 nan 0.000 0.487 45 R N 1.428 121.878 120.500 -0.083 0.000 2.442 45 R HA 0.227 4.560 4.340 -0.011 0.000 0.291 45 R C -0.156 176.126 176.300 -0.030 0.000 1.069 45 R CA -0.039 56.027 56.100 -0.058 0.000 1.022 45 R CB 0.114 30.392 30.300 -0.037 0.000 0.976 45 R HN 0.459 nan 8.270 nan 0.000 0.443 46 N N 0.887 119.576 118.700 -0.018 0.000 2.495 46 N HA 0.071 4.805 4.740 -0.011 0.000 0.280 46 N C 0.673 176.183 175.510 -0.001 0.000 1.168 46 N CA 0.145 53.195 53.050 -0.001 0.000 0.978 46 N CB 1.312 39.807 38.487 0.014 0.000 1.191 46 N HN 0.712 nan 8.380 nan 0.000 0.497 47 T N -2.302 112.254 114.554 0.004 0.000 2.759 47 T HA -0.214 4.129 4.350 -0.011 0.000 0.269 47 T C 0.954 175.653 174.700 -0.002 0.000 1.042 47 T CA 1.401 63.502 62.100 0.001 0.000 1.140 47 T CB -0.290 68.581 68.868 0.004 0.000 0.864 47 T HN 0.625 nan 8.240 nan 0.000 0.455 48 D N 1.365 121.764 120.400 -0.002 0.000 2.363 48 D HA 0.191 4.824 4.640 -0.011 0.000 0.226 48 D C 1.684 177.971 176.300 -0.021 0.000 1.020 48 D CA 0.729 54.722 54.000 -0.012 0.000 0.892 48 D CB -0.829 39.963 40.800 -0.013 0.000 0.900 48 D HN 0.666 nan 8.370 nan 0.000 0.531 49 G N -0.123 108.668 108.800 -0.014 0.000 2.217 49 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.246 49 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.246 49 G C 0.497 175.392 174.900 -0.009 0.000 0.990 49 G CA 0.451 45.543 45.100 -0.014 0.000 0.627 49 G HN 0.837 nan 8.290 nan 0.000 0.522 50 S N -0.359 115.335 115.700 -0.010 0.000 2.617 50 S HA 0.715 5.178 4.470 -0.011 0.000 0.259 50 S C 0.095 174.708 174.600 0.022 0.000 1.301 50 S CA 0.816 59.023 58.200 0.012 0.000 0.984 50 S CB 1.854 65.056 63.200 0.003 0.000 0.954 50 S HN 0.735 nan 8.310 nan 0.000 0.572 51 T N 0.937 115.526 114.554 0.058 0.000 2.906 51 T HA 0.512 4.856 4.350 -0.011 0.000 0.295 51 T C -1.618 173.022 174.700 -0.101 0.000 1.061 51 T CA -0.678 61.369 62.100 -0.088 0.000 1.000 51 T CB 1.523 70.276 68.868 -0.192 0.000 1.103 51 T HN 0.624 nan 8.240 nan 0.000 0.486 52 D N 1.014 121.283 120.400 -0.218 0.000 2.168 52 D HA 0.483 5.117 4.640 -0.011 0.000 0.246 52 D C -1.079 175.029 176.300 -0.321 0.000 1.050 52 D CA -0.034 53.916 54.000 -0.084 0.000 0.857 52 D CB 1.048 41.852 40.800 0.007 0.000 1.169 52 D HN 0.398 nan 8.370 nan 0.000 0.453 53 Y N 0.363 120.723 120.300 0.101 0.000 2.391 53 Y HA 0.532 5.074 4.550 -0.013 0.000 0.341 53 Y C 1.024 176.977 175.900 0.088 0.000 0.965 53 Y CA -0.426 57.725 58.100 0.085 0.000 1.067 53 Y CB 2.130 40.638 38.460 0.079 0.000 1.199 53 Y HN 0.633 nan 8.280 nan 0.000 0.450 54 G N 1.804 110.725 108.800 0.203 0.000 2.698 54 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.225 54 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.225 54 G C 0.428 175.395 174.900 0.112 0.000 1.345 54 G CA -0.160 45.032 45.100 0.154 0.000 0.871 54 G HN 0.812 nan 8.290 nan 0.000 0.540 55 I N -0.273 120.345 120.570 0.081 0.000 2.454 55 I HA 0.044 4.208 4.170 -0.011 0.000 0.254 55 I C 1.970 178.103 176.117 0.027 0.000 1.156 55 I CA 1.604 62.932 61.300 0.048 0.000 1.433 55 I CB -0.112 37.879 38.000 -0.015 0.000 1.082 55 I HN 0.378 nan 8.210 nan 0.000 0.432 56 L N 0.363 121.621 121.223 0.059 0.000 2.857 56 L HA 0.222 4.555 4.340 -0.011 0.000 0.249 56 L C 0.119 177.184 176.870 0.325 0.000 1.172 56 L CA -0.167 54.740 54.840 0.111 0.000 0.980 56 L CB 0.140 42.226 42.059 0.044 0.000 1.299 56 L HN 0.139 nan 8.230 nan 0.000 0.535 57 Q N 0.900 120.837 119.800 0.228 0.000 2.452 57 Q HA -0.181 4.152 4.340 -0.011 0.000 0.318 57 Q C -0.151 176.008 176.000 0.266 0.000 1.386 57 Q CA 0.930 56.865 55.803 0.221 0.000 0.872 57 Q CB -1.705 27.149 28.738 0.194 0.000 1.151 57 Q HN 0.506 nan 8.270 nan 0.000 0.417 58 I N 1.137 121.877 120.570 0.283 0.000 2.496 58 I HA 0.048 4.211 4.170 -0.011 0.000 0.285 58 I C 1.079 177.407 176.117 0.351 0.000 1.080 58 I CA -0.126 61.332 61.300 0.263 0.000 1.404 58 I CB 0.529 38.657 38.000 0.214 0.000 1.403 58 I HN 0.066 nan 8.210 nan 0.000 0.539 59 N N 3.665 122.601 118.700 0.393 0.000 2.455 59 N HA 0.075 4.808 4.740 -0.011 0.000 0.280 59 N C 0.881 176.609 175.510 0.364 0.000 1.055 59 N CA -0.225 53.044 53.050 0.365 0.000 0.961 59 N CB 1.423 40.112 38.487 0.338 0.000 1.121 59 N HN 0.603 nan 8.380 nan 0.000 0.476 60 S N 3.049 118.920 115.700 0.285 0.000 2.515 60 S HA -0.080 4.383 4.470 -0.011 0.000 0.231 60 S C 1.670 176.258 174.600 -0.020 0.000 0.987 60 S CA 0.414 58.713 58.200 0.163 0.000 0.936 60 S CB -0.029 63.297 63.200 0.210 0.000 0.766 60 S HN 0.687 nan 8.310 nan 0.000 0.528 61 R N -0.354 120.093 120.500 -0.090 0.000 2.115 61 R HA -0.012 4.322 4.340 -0.011 0.000 0.230 61 R C 1.180 177.020 176.300 -0.767 0.000 1.111 61 R CA 1.703 57.546 56.100 -0.429 0.000 0.976 61 R CB -0.089 29.937 30.300 -0.457 0.000 0.870 61 R HN 0.629 nan 8.270 nan 0.000 0.445 62 W N -2.776 118.333 121.300 -0.318 0.000 2.968 62 W HA 0.216 4.868 4.660 -0.012 0.000 0.253 62 W C 1.050 177.129 176.519 -0.734 0.000 1.150 62 W CA -0.695 56.212 57.345 -0.731 0.000 1.463 62 W CB 0.016 28.659 29.460 -1.362 0.000 0.906 62 W HN 0.008 nan 8.180 nan 0.000 0.650 63 W N -0.283 121.131 121.300 0.190 0.000 2.901 63 W HA 0.291 4.944 4.660 -0.011 0.000 0.281 63 W C 0.607 177.161 176.519 0.058 0.000 1.167 63 W CA -0.115 57.304 57.345 0.123 0.000 1.506 63 W CB 0.043 29.567 29.460 0.107 0.000 0.985 63 W HN -0.309 nan 8.180 nan 0.000 0.590 64 c N -0.737 117.979 118.600 0.192 0.000 3.241 64 c HA 0.671 5.234 4.570 -0.011 0.000 0.312 64 c C -0.700 173.384 174.090 -0.010 0.000 1.350 64 c CA -1.329 55.044 56.329 0.073 0.000 1.415 64 c CB 1.008 43.531 42.510 0.022 0.000 1.770 64 c HN 0.150 nan 8.230 nan 0.000 0.466 65 N N 0.799 119.469 118.700 -0.049 0.000 2.419 65 N HA 0.507 5.240 4.740 -0.011 0.000 0.277 65 N C 0.072 175.522 175.510 -0.100 0.000 1.006 65 N CA -0.061 52.951 53.050 -0.062 0.000 0.923 65 N CB 1.091 39.550 38.487 -0.047 0.000 1.140 65 N HN 0.858 nan 8.380 nan 0.000 0.488 66 D N 2.058 122.415 120.400 -0.071 0.000 2.500 66 D HA 0.192 4.825 4.640 -0.011 0.000 0.217 66 D C 1.078 177.370 176.300 -0.014 0.000 1.159 66 D CA 0.177 54.141 54.000 -0.060 0.000 0.828 66 D CB -0.355 40.447 40.800 0.003 0.000 1.039 66 D HN 0.695 nan 8.370 nan 0.000 0.512 67 G N 2.101 110.887 108.800 -0.022 0.000 2.196 67 G HA2 -0.393 3.560 3.960 -0.011 0.000 0.268 67 G HA3 -0.393 3.560 3.960 -0.011 0.000 0.268 67 G C 0.858 175.753 174.900 -0.008 0.000 0.975 67 G CA 0.628 45.718 45.100 -0.017 0.000 0.648 67 G HN 0.670 nan 8.290 nan 0.000 0.538 68 R N -1.112 119.390 120.500 0.003 0.000 2.616 68 R HA 0.420 4.753 4.340 -0.011 0.000 0.427 68 R C -0.374 175.924 176.300 -0.004 0.000 1.030 68 R CA 0.212 56.315 56.100 0.005 0.000 1.133 68 R CB 0.039 30.353 30.300 0.023 0.000 1.444 68 R HN 0.144 nan 8.270 nan 0.000 0.578 69 T N 2.694 117.234 114.554 -0.022 0.000 3.155 69 T HA 0.337 4.680 4.350 -0.011 0.000 0.384 69 T C -2.635 172.016 174.700 -0.083 0.000 1.351 69 T CA -1.527 60.544 62.100 -0.047 0.000 1.198 69 T CB 1.599 70.438 68.868 -0.048 0.000 1.106 69 T HN 0.004 nan 8.240 nan 0.000 0.564 70 P HA 0.245 nan 4.420 nan 0.000 0.262 70 P C 1.131 178.358 177.300 -0.122 0.000 1.182 70 P CA 1.102 64.153 63.100 -0.083 0.000 0.761 70 P CB 0.335 31.997 31.700 -0.064 0.000 0.795 71 G N 1.832 110.555 108.800 -0.128 0.000 2.175 71 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.244 71 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.244 71 G C 0.374 175.129 174.900 -0.243 0.000 0.982 71 G CA 0.197 45.202 45.100 -0.159 0.000 0.641 71 G HN 0.784 nan 8.290 nan 0.000 0.527 72 S N 0.101 115.652 115.700 -0.248 0.000 2.632 72 S HA 0.834 5.298 4.470 -0.011 0.000 0.267 72 S C 0.577 175.009 174.600 -0.280 0.000 1.276 72 S CA -0.572 57.418 58.200 -0.350 0.000 0.998 72 S CB 1.878 64.906 63.200 -0.286 0.000 0.953 72 S HN 0.496 nan 8.310 nan 0.000 0.547 73 R N 0.785 121.085 120.500 -0.332 0.000 2.797 73 R HA 0.465 4.798 4.340 -0.011 0.000 0.251 73 R C -0.645 175.579 176.300 -0.127 0.000 1.107 73 R CA -0.789 55.201 56.100 -0.183 0.000 1.084 73 R CB 0.121 30.346 30.300 -0.126 0.000 1.205 73 R HN 0.797 nan 8.270 nan 0.000 0.515 74 N N 1.124 119.789 118.700 -0.059 0.000 2.733 74 N HA 0.153 4.886 4.740 -0.011 0.000 0.271 74 N C 0.150 175.687 175.510 0.046 0.000 1.720 74 N CA -0.028 53.021 53.050 -0.002 0.000 0.803 74 N CB 0.096 38.579 38.487 -0.007 0.000 1.208 74 N HN 0.517 nan 8.380 nan 0.000 0.498 75 L N -0.589 120.672 121.223 0.064 0.000 2.376 75 L HA 0.038 4.371 4.340 -0.011 0.000 0.219 75 L C 1.414 178.428 176.870 0.239 0.000 1.133 75 L CA 0.657 55.571 54.840 0.123 0.000 0.816 75 L CB -0.064 42.016 42.059 0.033 0.000 0.933 75 L HN 0.434 nan 8.230 nan 0.000 0.449 76 c N -0.055 118.717 118.600 0.286 0.000 2.626 76 c HA 0.085 4.648 4.570 -0.011 0.000 0.266 76 c C 1.411 175.568 174.090 0.113 0.000 1.317 76 c CA 0.113 56.567 56.329 0.207 0.000 1.716 76 c CB -1.950 40.685 42.510 0.209 0.000 1.819 76 c HN 0.854 nan 8.230 nan 0.000 0.578 77 N N 0.726 119.480 118.700 0.091 0.000 2.738 77 N HA -0.215 4.519 4.740 -0.011 0.000 0.249 77 N C -0.477 175.052 175.510 0.032 0.000 1.047 77 N CA 1.016 54.095 53.050 0.049 0.000 0.707 77 N CB -1.602 36.911 38.487 0.043 0.000 0.937 77 N HN 0.739 nan 8.380 nan 0.000 0.545 78 I N -4.656 115.930 120.570 0.027 0.000 2.827 78 I HA 0.683 4.846 4.170 -0.011 0.000 0.298 78 I C -2.631 173.471 176.117 -0.025 0.000 1.235 78 I CA -2.607 58.696 61.300 0.004 0.000 1.021 78 I CB 2.320 40.325 38.000 0.008 0.000 1.259 78 I HN -0.227 nan 8.210 nan 0.000 0.427 79 P HA 0.127 nan 4.420 nan 0.000 0.271 79 P C 0.517 177.724 177.300 -0.154 0.000 1.216 79 P CA -0.146 62.900 63.100 -0.089 0.000 0.776 79 P CB 1.016 32.673 31.700 -0.071 0.000 0.881 80 c N 1.669 120.094 118.600 -0.292 0.000 2.411 80 c HA -0.140 4.423 4.570 -0.011 0.000 0.279 80 c C 2.947 176.767 174.090 -0.450 0.000 1.288 80 c CA 1.768 57.762 56.329 -0.559 0.000 1.764 80 c CB -1.854 39.864 42.510 -1.321 0.000 1.974 80 c HN 0.726 nan 8.230 nan 0.000 0.498 81 S N 2.058 117.589 115.700 -0.282 0.000 2.402 81 S HA -0.195 4.268 4.470 -0.011 0.000 0.233 81 S C 1.902 176.475 174.600 -0.044 0.000 1.030 81 S CA 1.520 59.658 58.200 -0.103 0.000 1.003 81 S CB -0.552 62.618 63.200 -0.051 0.000 0.813 81 S HN 0.670 nan 8.310 nan 0.000 0.477 82 A N 1.562 124.349 122.820 -0.054 0.000 2.070 82 A HA 0.225 4.538 4.320 -0.011 0.000 0.220 82 A C 2.104 179.688 177.584 -0.001 0.000 1.159 82 A CA 1.058 53.084 52.037 -0.019 0.000 0.656 82 A CB -0.732 18.255 19.000 -0.021 0.000 0.800 82 A HN 0.600 nan 8.150 nan 0.000 0.453 83 L N -0.800 120.424 121.223 0.001 0.000 2.610 83 L HA 0.080 4.414 4.340 -0.011 0.000 0.232 83 L C 1.303 178.228 176.870 0.091 0.000 1.149 83 L CA 0.175 55.045 54.840 0.050 0.000 0.872 83 L CB -0.149 41.964 42.059 0.089 0.000 0.992 83 L HN 0.353 nan 8.230 nan 0.000 0.447 84 L N -1.877 119.397 121.223 0.086 0.000 2.693 84 L HA 0.167 4.500 4.340 -0.011 0.000 0.235 84 L C 1.261 178.178 176.870 0.078 0.000 1.127 84 L CA -0.148 54.755 54.840 0.106 0.000 0.914 84 L CB 0.325 42.459 42.059 0.126 0.000 1.193 84 L HN 0.065 nan 8.230 nan 0.000 0.502 85 S N -0.573 115.161 115.700 0.057 0.000 2.579 85 S HA 0.042 4.505 4.470 -0.011 0.000 0.275 85 S C 1.494 176.134 174.600 0.067 0.000 1.345 85 S CA -0.199 58.030 58.200 0.048 0.000 1.031 85 S CB 1.304 64.522 63.200 0.031 0.000 0.892 85 S HN 0.199 nan 8.310 nan 0.000 0.529 86 S N 1.913 117.647 115.700 0.056 0.000 2.400 86 S HA -0.084 4.379 4.470 -0.011 0.000 0.232 86 S C 0.681 175.344 174.600 0.106 0.000 1.025 86 S CA 0.848 59.087 58.200 0.065 0.000 0.993 86 S CB -0.294 62.907 63.200 0.003 0.000 0.808 86 S HN 0.836 nan 8.310 nan 0.000 0.478 87 D N 1.457 121.898 120.400 0.067 0.000 2.317 87 D HA 0.082 4.716 4.640 -0.011 0.000 0.252 87 D C 0.997 177.292 176.300 -0.009 0.000 1.174 87 D CA -0.222 53.811 54.000 0.054 0.000 0.866 87 D CB 0.736 41.564 40.800 0.046 0.000 1.127 87 D HN 0.334 nan 8.370 nan 0.000 0.467 88 I N 1.064 121.559 120.570 -0.125 0.000 3.735 88 I HA -0.015 4.148 4.170 -0.011 0.000 0.310 88 I C 1.260 177.185 176.117 -0.319 0.000 1.270 88 I CA -0.248 60.901 61.300 -0.251 0.000 1.207 88 I CB -0.069 37.699 38.000 -0.386 0.000 1.013 88 I HN 0.102 nan 8.210 nan 0.000 0.452 89 T N 1.906 116.323 114.554 -0.229 0.000 2.652 89 T HA -0.186 4.157 4.350 -0.011 0.000 0.267 89 T C 2.155 176.806 174.700 -0.081 0.000 1.039 89 T CA 2.108 64.153 62.100 -0.092 0.000 1.153 89 T CB -0.243 68.672 68.868 0.078 0.000 0.863 89 T HN 0.640 nan 8.240 nan 0.000 0.428 90 A N 1.067 123.853 122.820 -0.056 0.000 1.930 90 A HA -0.067 4.246 4.320 -0.011 0.000 0.217 90 A C 2.635 180.184 177.584 -0.058 0.000 1.175 90 A CA 1.879 53.892 52.037 -0.040 0.000 0.627 90 A CB -0.854 18.137 19.000 -0.016 0.000 0.815 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 S N -0.445 115.209 115.700 -0.077 0.000 2.348 91 S HA -0.143 4.320 4.470 -0.011 0.000 0.221 91 S C 1.941 176.453 174.600 -0.147 0.000 1.033 91 S CA 1.525 59.678 58.200 -0.078 0.000 1.010 91 S CB -0.489 62.667 63.200 -0.075 0.000 0.891 91 S HN 0.348 nan 8.310 nan 0.000 0.442 92 V N 2.960 122.736 119.914 -0.230 0.000 2.295 92 V HA -0.188 3.925 4.120 -0.011 0.000 0.246 92 V C 2.125 178.039 176.094 -0.299 0.000 1.049 92 V CA 1.690 63.795 62.300 -0.325 0.000 1.024 92 V CB -0.836 30.776 31.823 -0.352 0.000 0.648 92 V HN 0.413 nan 8.190 nan 0.000 0.447 93 N N -0.633 117.951 118.700 -0.193 0.000 2.166 93 N HA -0.174 4.559 4.740 -0.011 0.000 0.186 93 N C 1.841 177.264 175.510 -0.145 0.000 1.019 93 N CA 1.744 54.696 53.050 -0.163 0.000 0.856 93 N CB -0.881 37.557 38.487 -0.082 0.000 0.993 93 N HN 0.574 nan 8.380 nan 0.000 0.426 94 c N 0.918 119.454 118.600 -0.106 0.000 2.466 94 c HA 0.173 4.736 4.570 -0.011 0.000 0.278 94 c C 2.761 176.750 174.090 -0.169 0.000 1.288 94 c CA 0.910 57.187 56.329 -0.087 0.000 1.722 94 c CB -1.225 41.274 42.510 -0.017 0.000 2.017 94 c HN 0.464 nan 8.230 nan 0.000 0.488 95 A N 0.570 123.314 122.820 -0.126 0.000 1.948 95 A HA -0.238 4.076 4.320 -0.011 0.000 0.220 95 A C 2.175 179.716 177.584 -0.072 0.000 1.177 95 A CA 2.075 54.115 52.037 0.005 0.000 0.636 95 A CB -0.640 18.331 19.000 -0.049 0.000 0.815 95 A HN 0.779 nan 8.150 nan 0.000 0.449 96 K N -0.282 119.925 120.400 -0.322 0.000 2.063 96 K HA -0.159 4.154 4.320 -0.011 0.000 0.208 96 K C 2.078 178.654 176.600 -0.041 0.000 1.048 96 K CA 1.676 57.731 56.287 -0.385 0.000 0.928 96 K CB -0.165 31.911 32.500 -0.707 0.000 0.713 96 K HN 0.446 nan 8.250 nan 0.000 0.442 97 K N 0.622 120.968 120.400 -0.090 0.000 2.057 97 K HA -0.070 4.243 4.320 -0.011 0.000 0.206 97 K C 2.144 178.641 176.600 -0.171 0.000 1.050 97 K CA 1.116 57.382 56.287 -0.035 0.000 0.935 97 K CB -0.126 32.386 32.500 0.020 0.000 0.715 97 K HN 0.122 nan 8.250 nan 0.000 0.439 98 I N 0.480 120.753 120.570 -0.495 0.000 2.179 98 I HA -0.246 3.917 4.170 -0.011 0.000 0.242 98 I C 2.335 178.286 176.117 -0.276 0.000 1.088 98 I CA 0.940 61.750 61.300 -0.817 0.000 1.357 98 I CB -0.231 37.070 38.000 -1.165 0.000 1.051 98 I HN -0.046 nan 8.210 nan 0.000 0.409 99 V N -0.122 119.808 119.914 0.027 0.000 2.970 99 V HA -0.160 3.954 4.120 -0.011 0.000 0.260 99 V C 2.169 178.366 176.094 0.172 0.000 1.100 99 V CA 1.835 64.243 62.300 0.180 0.000 1.122 99 V CB -0.081 32.013 31.823 0.451 0.000 0.721 99 V HN 0.373 nan 8.190 nan 0.000 0.483 100 S N -0.508 115.292 115.700 0.168 0.000 2.527 100 S HA -0.071 4.393 4.470 -0.011 0.000 0.222 100 S C 1.404 176.060 174.600 0.092 0.000 0.985 100 S CA 0.842 59.130 58.200 0.146 0.000 0.921 100 S CB -0.164 63.138 63.200 0.170 0.000 0.772 100 S HN 0.688 nan 8.310 nan 0.000 0.529 101 D N 0.378 120.819 120.400 0.068 0.000 2.363 101 D HA 0.196 4.829 4.640 -0.011 0.000 0.226 101 D C 1.382 177.702 176.300 0.032 0.000 1.020 101 D CA 0.870 54.915 54.000 0.075 0.000 0.892 101 D CB -0.066 40.820 40.800 0.144 0.000 0.900 101 D HN 0.434 nan 8.370 nan 0.000 0.531 102 G N -0.077 108.742 108.800 0.031 0.000 2.796 102 G HA2 -0.224 3.730 3.960 -0.011 0.000 0.198 102 G HA3 -0.224 3.730 3.960 -0.011 0.000 0.198 102 G C 0.910 175.825 174.900 0.025 0.000 1.062 102 G CA -0.149 44.964 45.100 0.021 0.000 0.752 102 G HN 0.256 nan 8.290 nan 0.000 0.487 103 N N 2.265 120.970 118.700 0.008 0.000 2.268 103 N HA 0.355 5.089 4.740 -0.011 0.000 0.204 103 N C 1.519 177.049 175.510 0.035 0.000 1.124 103 N CA 1.290 54.354 53.050 0.022 0.000 0.838 103 N CB 1.077 39.568 38.487 0.007 0.000 0.994 103 N HN 1.280 nan 8.380 nan 0.000 0.489 104 G N 2.050 110.873 108.800 0.038 0.000 2.566 104 G HA2 -0.353 3.601 3.960 -0.011 0.000 0.280 104 G HA3 -0.353 3.601 3.960 -0.011 0.000 0.280 104 G C 0.763 175.543 174.900 -0.199 0.000 1.225 104 G CA 0.275 45.395 45.100 0.034 0.000 0.966 104 G HN 0.246 nan 8.290 nan 0.000 0.560 105 M N 1.547 120.760 119.600 -0.646 0.000 2.619 105 M HA 0.030 4.504 4.480 -0.011 0.000 0.251 105 M C 2.004 178.172 176.300 -0.220 0.000 1.106 105 M CA 0.554 55.355 55.300 -0.831 0.000 1.086 105 M CB -0.361 30.789 32.600 -2.416 0.000 1.465 105 M HN 0.487 nan 8.290 nan 0.000 0.506 106 N N 1.118 119.840 118.700 0.036 0.000 2.519 106 N HA -0.093 4.640 4.740 -0.011 0.000 0.186 106 N C 1.608 177.184 175.510 0.110 0.000 1.062 106 N CA 1.042 54.258 53.050 0.276 0.000 0.910 106 N CB -0.057 38.569 38.487 0.231 0.000 0.958 106 N HN 0.359 nan 8.380 nan 0.000 0.445 107 A N 0.551 123.326 122.820 -0.075 0.000 2.024 107 A HA -0.126 4.187 4.320 -0.011 0.000 0.220 107 A C 0.744 178.126 177.584 -0.337 0.000 1.164 107 A CA 0.640 52.493 52.037 -0.306 0.000 0.643 107 A CB -0.263 18.344 19.000 -0.655 0.000 0.806 107 A HN 0.313 nan 8.150 nan 0.000 0.451 108 W N 0.002 121.301 121.300 -0.002 0.000 2.317 108 W HA 0.356 5.010 4.660 -0.011 0.000 0.327 108 W C 1.094 177.693 176.519 0.134 0.000 1.036 108 W CA -0.686 56.693 57.345 0.056 0.000 1.419 108 W CB 0.942 30.414 29.460 0.019 0.000 1.253 108 W HN 0.068 nan 8.180 nan 0.000 0.392 109 V N 4.803 124.856 119.914 0.232 0.000 2.407 109 V HA -0.291 3.822 4.120 -0.011 0.000 0.248 109 V C 2.038 178.234 176.094 0.170 0.000 1.055 109 V CA 2.883 65.286 62.300 0.172 0.000 1.049 109 V CB -0.279 31.604 31.823 0.100 0.000 0.662 109 V HN 0.578 nan 8.190 nan 0.000 0.455 110 A N -1.159 121.780 122.820 0.198 0.000 1.972 110 A HA -0.253 4.060 4.320 -0.011 0.000 0.219 110 A C 1.925 179.607 177.584 0.163 0.000 1.169 110 A CA 1.803 53.925 52.037 0.141 0.000 0.635 110 A CB -0.995 18.107 19.000 0.170 0.000 0.810 110 A HN 0.883 nan 8.150 nan 0.000 0.446 111 W N 0.621 121.975 121.300 0.090 0.000 2.381 111 W HA -0.150 4.502 4.660 -0.012 0.000 0.301 111 W C 2.351 178.885 176.519 0.026 0.000 1.205 111 W CA 1.819 59.180 57.345 0.026 0.000 1.285 111 W CB -0.164 29.273 29.460 -0.038 0.000 1.133 111 W HN 0.291 nan 8.180 nan 0.000 0.521 112 R N 0.321 120.922 120.500 0.169 0.000 2.091 112 R HA -0.193 4.141 4.340 -0.011 0.000 0.238 112 R C 1.737 177.903 176.300 -0.223 0.000 1.136 112 R CA 2.039 58.086 56.100 -0.089 0.000 0.959 112 R CB -0.609 29.774 30.300 0.137 0.000 0.856 112 R HN 0.145 nan 8.270 nan 0.000 0.437 113 N N -0.133 118.494 118.700 -0.122 0.000 2.415 113 N HA -0.015 4.719 4.740 -0.011 0.000 0.176 113 N C 0.907 176.298 175.510 -0.199 0.000 1.042 113 N CA 0.840 53.808 53.050 -0.136 0.000 0.902 113 N CB 0.320 38.755 38.487 -0.087 0.000 0.986 113 N HN 0.311 nan 8.380 nan 0.000 0.447 114 R N -1.746 118.611 120.500 -0.238 0.000 2.517 114 R HA 0.330 4.663 4.340 -0.011 0.000 0.265 114 R C 0.885 177.087 176.300 -0.164 0.000 0.921 114 R CA 0.036 55.966 56.100 -0.283 0.000 1.054 114 R CB 0.553 30.511 30.300 -0.570 0.000 1.340 114 R HN 0.114 nan 8.270 nan 0.000 0.551 115 c N 0.396 118.820 118.600 -0.292 0.000 2.426 115 c HA 0.189 4.752 4.570 -0.011 0.000 0.436 115 c C 0.942 174.712 174.090 -0.534 0.000 1.380 115 c CA -0.448 55.701 56.329 -0.301 0.000 2.446 115 c CB 0.176 42.488 42.510 -0.329 0.000 2.794 115 c HN 0.254 nan 8.230 nan 0.000 0.559 116 K N 1.279 121.020 120.400 -1.098 0.000 2.491 116 K HA 0.295 4.608 4.320 -0.011 0.000 0.279 116 K C 1.121 177.492 176.600 -0.382 0.000 1.026 116 K CA 1.347 57.026 56.287 -1.014 0.000 1.070 116 K CB -0.203 31.548 32.500 -1.247 0.000 0.887 116 K HN 0.691 nan 8.250 nan 0.000 0.481 117 G N 2.385 111.074 108.800 -0.186 0.000 2.176 117 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.253 117 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.253 117 G C 0.185 175.058 174.900 -0.045 0.000 0.979 117 G CA 0.605 45.654 45.100 -0.084 0.000 0.641 117 G HN 0.869 nan 8.290 nan 0.000 0.530 118 T N -2.334 112.199 114.554 -0.034 0.000 2.910 118 T HA 0.558 4.901 4.350 -0.011 0.000 0.279 118 T C -0.083 174.657 174.700 0.068 0.000 0.989 118 T CA 0.268 62.381 62.100 0.022 0.000 0.968 118 T CB 1.980 70.882 68.868 0.055 0.000 1.135 118 T HN 0.043 nan 8.240 nan 0.000 0.562 119 D N 1.232 121.677 120.400 0.075 0.000 2.545 119 D HA 0.110 4.744 4.640 -0.011 0.000 0.227 119 D C 1.627 178.010 176.300 0.138 0.000 1.150 119 D CA -0.377 53.668 54.000 0.075 0.000 1.046 119 D CB -0.425 40.391 40.800 0.027 0.000 1.098 119 D HN 0.515 nan 8.370 nan 0.000 0.502 120 V N 1.116 121.154 119.914 0.207 0.000 2.759 120 V HA -0.161 3.953 4.120 -0.011 0.000 0.256 120 V C 2.044 178.334 176.094 0.327 0.000 1.080 120 V CA 1.046 63.568 62.300 0.370 0.000 1.101 120 V CB -0.432 31.580 31.823 0.315 0.000 0.698 120 V HN 0.397 nan 8.190 nan 0.000 0.477 121 Q N 1.560 121.468 119.800 0.180 0.000 2.234 121 Q HA -0.188 4.146 4.340 -0.011 0.000 0.206 121 Q C 2.159 178.210 176.000 0.085 0.000 0.980 121 Q CA 2.205 58.087 55.803 0.132 0.000 0.869 121 Q CB -0.438 28.350 28.738 0.083 0.000 0.912 121 Q HN 0.748 nan 8.270 nan 0.000 0.436 122 A N -0.281 122.542 122.820 0.006 0.000 2.024 122 A HA -0.182 4.131 4.320 -0.011 0.000 0.220 122 A C 1.637 179.103 177.584 -0.197 0.000 1.164 122 A CA 1.266 53.215 52.037 -0.147 0.000 0.643 122 A CB -1.209 17.623 19.000 -0.281 0.000 0.806 122 A HN 0.587 nan 8.150 nan 0.000 0.451 123 W N -0.089 121.246 121.300 0.057 0.000 2.595 123 W HA 0.090 4.742 4.660 -0.013 0.000 0.257 123 W C 1.641 178.187 176.519 0.044 0.000 1.267 123 W CA 0.852 58.234 57.345 0.062 0.000 1.300 123 W CB -0.097 29.410 29.460 0.078 0.000 1.120 123 W HN 0.518 nan 8.180 nan 0.000 0.618 124 I N -2.902 117.787 120.570 0.198 0.000 4.081 124 I HA 0.328 4.491 4.170 -0.011 0.000 0.333 124 I C 0.864 177.020 176.117 0.064 0.000 1.413 124 I CA -0.552 60.824 61.300 0.127 0.000 1.110 124 I CB -0.238 37.835 38.000 0.122 0.000 1.082 124 I HN -0.341 nan 8.210 nan 0.000 0.402 125 R N 2.444 122.965 120.500 0.034 0.000 2.538 125 R HA 0.194 4.528 4.340 -0.011 0.000 0.282 125 R C 1.235 177.539 176.300 0.005 0.000 1.009 125 R CA 1.423 57.527 56.100 0.007 0.000 1.063 125 R CB 0.437 30.721 30.300 -0.027 0.000 0.945 125 R HN 0.658 nan 8.270 nan 0.000 0.414 126 G N 2.274 111.079 108.800 0.007 0.000 2.179 126 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.260 126 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.260 126 G C 0.131 175.037 174.900 0.011 0.000 0.977 126 G CA 0.125 45.228 45.100 0.006 0.000 0.641 126 G HN 0.641 nan 8.290 nan 0.000 0.533 127 c N 0.774 119.385 118.600 0.018 0.000 2.452 127 c HA 0.627 5.190 4.570 -0.011 0.000 0.379 127 c C 1.131 175.230 174.090 0.016 0.000 1.275 127 c CA -0.760 55.580 56.329 0.018 0.000 2.056 127 c CB 0.709 43.233 42.510 0.024 0.000 2.506 127 c HN 0.556 nan 8.230 nan 0.000 0.560 128 R N 3.014 123.522 120.500 0.013 0.000 2.242 128 R HA 0.473 4.806 4.340 -0.011 0.000 0.334 128 R C -0.453 175.854 176.300 0.013 0.000 1.071 128 R CA -0.169 55.938 56.100 0.011 0.000 0.922 128 R CB 0.077 30.382 30.300 0.009 0.000 1.023 128 R HN 0.723 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502