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 2znw_1_Y 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 0.000 176.570 176.600 -0.049 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 1 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 2 V N 4.990 124.857 119.914 -0.078 0.000 2.394 2 V HA 0.505 4.625 4.120 0.000 0.000 0.282 2 V C -0.398 175.670 176.094 -0.045 0.000 1.031 2 V CA -0.522 61.793 62.300 0.025 0.000 0.881 2 V CB 0.919 32.769 31.823 0.046 0.000 0.982 2 V HN 0.556 nan 8.190 nan 0.000 0.451 3 F N 2.051 122.037 119.950 0.061 0.000 2.425 3 F HA 0.678 5.205 4.527 0.000 0.000 0.331 3 F C 1.084 176.829 175.800 -0.092 0.000 1.085 3 F CA -0.175 57.794 58.000 -0.052 0.000 1.028 3 F CB 1.607 40.517 39.000 -0.149 0.000 1.177 3 F HN 0.588 nan 8.300 nan 0.000 0.487 4 G N 2.340 111.190 108.800 0.084 0.000 2.467 4 G HA2 0.158 4.118 3.960 0.000 0.000 0.257 4 G HA3 0.158 4.118 3.960 0.000 0.000 0.257 4 G C 0.810 175.566 174.900 -0.240 0.000 1.227 4 G CA -0.479 44.615 45.100 -0.011 0.000 0.835 4 G HN 0.863 nan 8.290 nan 0.000 0.556 5 R N 0.744 121.068 120.500 -0.294 0.000 2.112 5 R HA -0.188 4.152 4.340 0.000 0.000 0.242 5 R C 2.216 178.393 176.300 -0.205 0.000 1.137 5 R CA 2.400 58.271 56.100 -0.382 0.000 0.944 5 R CB -0.706 29.627 30.300 0.054 0.000 0.857 5 R HN 0.530 nan 8.270 nan 0.000 0.435 6 c N 0.507 119.065 118.600 -0.070 0.000 2.432 6 c HA 0.002 4.572 4.570 0.000 0.000 0.280 6 c C 2.518 176.591 174.090 -0.028 0.000 1.353 6 c CA 0.613 56.925 56.329 -0.028 0.000 1.766 6 c CB -0.759 41.753 42.510 0.002 0.000 1.924 6 c HN 0.636 nan 8.230 nan 0.000 0.509 7 E N 0.294 120.488 120.200 -0.009 0.000 2.152 7 E HA -0.162 4.188 4.350 0.000 0.000 0.192 7 E C 2.027 178.654 176.600 0.045 0.000 0.983 7 E CA 0.742 57.188 56.400 0.077 0.000 0.818 7 E CB -0.047 29.750 29.700 0.162 0.000 0.758 7 E HN 0.494 nan 8.360 nan 0.000 0.467 8 L N 0.913 122.034 121.223 -0.170 0.000 2.044 8 L HA 0.012 4.353 4.340 0.000 0.000 0.205 8 L C 2.312 178.992 176.870 -0.316 0.000 1.075 8 L CA 1.981 56.502 54.840 -0.532 0.000 0.747 8 L CB -0.849 40.724 42.059 -0.810 0.000 0.903 8 L HN 0.109 nan 8.230 nan 0.000 0.435 9 A N -0.146 122.557 122.820 -0.195 0.000 1.915 9 A HA -0.323 3.997 4.320 0.000 0.000 0.220 9 A C 2.435 179.986 177.584 -0.055 0.000 1.198 9 A CA 2.707 54.696 52.037 -0.080 0.000 0.647 9 A CB -1.387 17.604 19.000 -0.014 0.000 0.825 9 A HN 0.604 nan 8.150 nan 0.000 0.456 10 A N -0.877 121.918 122.820 -0.041 0.000 1.929 10 A HA 0.273 4.593 4.320 0.000 0.000 0.216 10 A C 2.496 180.074 177.584 -0.009 0.000 1.176 10 A CA 1.897 53.928 52.037 -0.009 0.000 0.628 10 A CB -0.929 18.078 19.000 0.012 0.000 0.816 10 A HN 1.138 nan 8.150 nan 0.000 0.444 11 A N -0.247 122.546 122.820 -0.044 0.000 1.877 11 A HA -0.117 4.203 4.320 0.000 0.000 0.216 11 A C 2.248 179.802 177.584 -0.050 0.000 1.186 11 A CA 1.775 53.794 52.037 -0.031 0.000 0.620 11 A CB -0.557 18.358 19.000 -0.142 0.000 0.822 11 A HN 0.508 nan 8.150 nan 0.000 0.443 12 M N -0.891 118.609 119.600 -0.168 0.000 2.213 12 M HA -0.141 4.339 4.480 0.000 0.000 0.263 12 M C 2.244 178.493 176.300 -0.085 0.000 1.062 12 M CA 1.933 57.121 55.300 -0.186 0.000 1.105 12 M CB -0.315 32.156 32.600 -0.214 0.000 1.385 12 M HN 0.513 nan 8.290 nan 0.000 0.417 13 K N 0.571 120.950 120.400 -0.035 0.000 2.062 13 K HA -0.147 4.173 4.320 0.000 0.000 0.205 13 K C 2.095 178.697 176.600 0.003 0.000 1.051 13 K CA 1.216 57.500 56.287 -0.004 0.000 0.941 13 K CB 0.005 32.512 32.500 0.012 0.000 0.719 13 K HN 0.107 nan 8.250 nan 0.000 0.440 14 R N -0.332 120.182 120.500 0.023 0.000 2.096 14 R HA -0.099 4.242 4.340 0.000 0.000 0.235 14 R C 1.453 177.726 176.300 -0.045 0.000 1.127 14 R CA 1.465 57.571 56.100 0.010 0.000 0.968 14 R CB -0.071 30.261 30.300 0.052 0.000 0.861 14 R HN 0.407 nan 8.270 nan 0.000 0.440 15 H N -1.281 117.722 119.070 -0.112 0.000 2.536 15 H HA 0.110 4.667 4.556 0.001 0.000 0.276 15 H C 0.469 175.691 175.328 -0.178 0.000 1.019 15 H CA 0.547 56.506 56.048 -0.148 0.000 1.159 15 H CB 0.568 30.212 29.762 -0.196 0.000 1.373 15 H HN 0.513 nan 8.280 nan 0.000 0.584 16 G N 1.425 110.195 108.800 -0.050 0.000 2.256 16 G HA2 -0.248 3.712 3.960 0.000 0.000 0.272 16 G HA3 -0.248 3.712 3.960 0.000 0.000 0.272 16 G C 0.645 175.501 174.900 -0.073 0.000 1.076 16 G CA 0.150 45.226 45.100 -0.040 0.000 0.882 16 G HN 0.444 nan 8.290 nan 0.000 0.497 17 L N -0.646 120.493 121.223 -0.141 0.000 2.693 17 L HA 0.241 4.581 4.340 0.000 0.000 0.235 17 L C 1.013 177.919 176.870 0.061 0.000 1.127 17 L CA -0.318 54.370 54.840 -0.252 0.000 0.914 17 L CB 0.330 41.929 42.059 -0.767 0.000 1.193 17 L HN 0.243 nan 8.230 nan 0.000 0.502 18 D N 1.289 121.744 120.400 0.091 0.000 2.401 18 D HA -0.049 4.591 4.640 0.000 0.000 0.254 18 D C 0.647 177.063 176.300 0.194 0.000 1.192 18 D CA 0.463 54.560 54.000 0.162 0.000 0.885 18 D CB 0.346 41.211 40.800 0.107 0.000 1.147 18 D HN 0.063 nan 8.370 nan 0.000 0.478 19 N N 3.013 121.863 118.700 0.250 0.000 2.735 19 N HA -0.304 4.436 4.740 0.000 0.000 0.248 19 N C -1.341 174.308 175.510 0.231 0.000 1.083 19 N CA 0.370 53.546 53.050 0.209 0.000 0.703 19 N CB -2.023 36.536 38.487 0.119 0.000 1.005 19 N HN 0.468 nan 8.380 nan 0.000 0.550 20 Y N 1.717 122.151 120.300 0.224 0.000 2.480 20 Y HA 0.287 4.837 4.550 0.001 0.000 0.341 20 Y C 0.796 176.859 175.900 0.272 0.000 1.031 20 Y CA -0.207 58.008 58.100 0.193 0.000 1.295 20 Y CB 0.454 38.986 38.460 0.121 0.000 1.162 20 Y HN 0.172 nan 8.280 nan 0.000 0.523 21 R N 4.385 124.726 120.500 -0.266 0.000 3.416 21 R HA -0.213 4.127 4.340 0.000 0.000 0.263 21 R C 0.963 177.261 176.300 -0.004 0.000 1.053 21 R CA 0.961 56.962 56.100 -0.166 0.000 0.705 21 R CB -2.180 28.022 30.300 -0.164 0.000 1.124 21 R HN 1.403 nan 8.270 nan 0.000 0.444 22 G N -1.923 106.865 108.800 -0.020 0.000 2.176 22 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 22 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 22 G C -0.283 174.499 174.900 -0.197 0.000 0.979 22 G CA 0.358 45.383 45.100 -0.126 0.000 0.641 22 G HN 0.374 nan 8.290 nan 0.000 0.530 23 Y N 2.220 122.596 120.300 0.127 0.000 2.331 23 Y HA 0.563 5.113 4.550 0.001 0.000 0.338 23 Y C 1.091 177.106 175.900 0.192 0.000 0.976 23 Y CA -0.302 57.863 58.100 0.108 0.000 1.137 23 Y CB 1.493 39.945 38.460 -0.013 0.000 1.172 23 Y HN 0.346 nan 8.280 nan 0.000 0.478 24 S N 2.296 118.151 115.700 0.259 0.000 2.600 24 S HA 0.076 4.546 4.470 0.000 0.000 0.265 24 S C 1.003 175.772 174.600 0.282 0.000 1.325 24 S CA -0.771 57.571 58.200 0.238 0.000 1.002 24 S CB 0.923 64.221 63.200 0.164 0.000 0.921 24 S HN 0.768 nan 8.310 nan 0.000 0.554 25 L N 2.089 123.478 121.223 0.277 0.000 2.131 25 L HA 0.125 4.465 4.340 0.000 0.000 0.210 25 L C 2.325 179.357 176.870 0.270 0.000 1.092 25 L CA 2.284 57.318 54.840 0.322 0.000 0.759 25 L CB -1.367 40.813 42.059 0.200 0.000 0.903 25 L HN 0.974 nan 8.230 nan 0.000 0.435 26 G N -0.804 108.125 108.800 0.215 0.000 2.432 26 G HA2 -0.292 3.669 3.960 0.000 0.000 0.219 26 G HA3 -0.292 3.669 3.960 0.000 0.000 0.219 26 G C 1.454 176.438 174.900 0.140 0.000 1.135 26 G CA 0.721 45.957 45.100 0.227 0.000 0.767 26 G HN 0.463 nan 8.290 nan 0.000 0.550 27 N N 0.467 119.218 118.700 0.084 0.000 2.094 27 N HA -0.146 4.595 4.740 0.000 0.000 0.191 27 N C 1.938 177.278 175.510 -0.283 0.000 1.023 27 N CA 1.463 54.490 53.050 -0.038 0.000 0.857 27 N CB -0.332 38.047 38.487 -0.181 0.000 1.013 27 N HN 0.630 nan 8.380 nan 0.000 0.426 28 W N 0.856 122.097 121.300 -0.099 0.000 2.476 28 W HA 0.044 4.704 4.660 0.000 0.000 0.281 28 W C 2.318 178.707 176.519 -0.217 0.000 1.230 28 W CA -0.140 57.060 57.345 -0.241 0.000 1.287 28 W CB -0.710 28.600 29.460 -0.249 0.000 1.108 28 W HN -0.194 nan 8.180 nan 0.000 0.567 29 V N -0.207 119.733 119.914 0.044 0.000 2.323 29 V HA -0.318 3.802 4.120 0.000 0.000 0.244 29 V C 2.252 178.176 176.094 -0.282 0.000 1.041 29 V CA 1.745 64.025 62.300 -0.032 0.000 1.025 29 V CB -1.279 30.576 31.823 0.054 0.000 0.656 29 V HN 0.418 nan 8.190 nan 0.000 0.451 30 c N 0.635 118.894 118.600 -0.568 0.000 2.398 30 c HA -0.196 4.374 4.570 0.000 0.000 0.276 30 c C 3.092 176.961 174.090 -0.368 0.000 1.222 30 c CA 1.209 56.959 56.329 -0.965 0.000 1.746 30 c CB -1.220 40.905 42.510 -0.642 0.000 2.039 30 c HN 0.584 nan 8.230 nan 0.000 0.470 31 A N 0.384 123.109 122.820 -0.159 0.000 1.877 31 A HA 0.122 4.442 4.320 0.000 0.000 0.216 31 A C 2.536 180.015 177.584 -0.174 0.000 1.186 31 A CA 2.373 54.350 52.037 -0.100 0.000 0.620 31 A CB -1.344 17.488 19.000 -0.280 0.000 0.822 31 A HN 0.935 nan 8.150 nan 0.000 0.443 32 A N 0.218 122.930 122.820 -0.180 0.000 1.903 32 A HA -0.278 4.042 4.320 0.000 0.000 0.219 32 A C 2.077 179.489 177.584 -0.286 0.000 1.191 32 A CA 2.761 54.731 52.037 -0.112 0.000 0.638 32 A CB -0.549 18.491 19.000 0.066 0.000 0.823 32 A HN 0.539 nan 8.150 nan 0.000 0.451 33 K N -0.704 119.336 120.400 -0.601 0.000 1.991 33 K HA -0.136 4.185 4.320 0.000 0.000 0.212 33 K C 1.369 177.472 176.600 -0.828 0.000 1.049 33 K CA 2.165 57.704 56.287 -1.247 0.000 0.932 33 K CB -0.678 30.915 32.500 -1.513 0.000 0.717 33 K HN 0.382 nan 8.250 nan 0.000 0.441 34 F N 0.987 120.732 119.950 -0.341 0.000 2.558 34 F HA 0.092 4.619 4.527 0.000 0.000 0.298 34 F C 2.136 177.868 175.800 -0.114 0.000 1.119 34 F CA 0.526 58.414 58.000 -0.187 0.000 1.451 34 F CB 0.011 38.932 39.000 -0.131 0.000 1.091 34 F HN 0.101 nan 8.300 nan 0.000 0.563 35 E N -0.208 119.998 120.200 0.011 0.000 2.042 35 E HA -0.064 4.286 4.350 0.000 0.000 0.189 35 E C 2.186 178.785 176.600 -0.001 0.000 0.974 35 E CA 1.686 58.112 56.400 0.044 0.000 0.806 35 E CB -0.363 29.367 29.700 0.049 0.000 0.769 35 E HN 0.363 nan 8.360 nan 0.000 0.451 36 S N -0.815 114.844 115.700 -0.070 0.000 2.604 36 S HA 0.087 4.558 4.470 0.000 0.000 0.235 36 S C 0.541 175.078 174.600 -0.105 0.000 1.043 36 S CA 0.390 58.563 58.200 -0.046 0.000 0.997 36 S CB 0.334 63.538 63.200 0.007 0.000 0.956 36 S HN 0.108 nan 8.310 nan 0.000 0.535 37 N N 0.738 119.272 118.700 -0.276 0.000 2.776 37 N HA -0.203 4.537 4.740 0.000 0.000 0.249 37 N C -0.461 174.896 175.510 -0.255 0.000 1.111 37 N CA 0.918 53.717 53.050 -0.419 0.000 0.711 37 N CB -2.292 36.060 38.487 -0.225 0.000 1.065 37 N HN 0.548 nan 8.380 nan 0.000 0.556 38 F N -3.886 116.047 119.950 -0.027 0.000 2.795 38 F HA -0.230 4.298 4.527 0.001 0.000 0.297 38 F C 0.658 176.540 175.800 0.136 0.000 0.699 38 F CA 0.606 58.633 58.000 0.045 0.000 1.384 38 F CB -2.110 36.940 39.000 0.082 0.000 1.672 38 F HN 0.420 nan 8.300 nan 0.000 0.345 39 N N 0.953 119.784 118.700 0.218 0.000 2.457 39 N HA 0.328 5.068 4.740 0.000 0.000 0.250 39 N C 1.133 176.733 175.510 0.150 0.000 0.982 39 N CA 0.604 53.752 53.050 0.164 0.000 0.941 39 N CB 1.174 39.714 38.487 0.088 0.000 1.120 39 N HN 0.207 nan 8.380 nan 0.000 0.505 40 T N 0.687 115.346 114.554 0.175 0.000 3.025 40 T HA -0.120 4.231 4.350 0.000 0.000 0.270 40 T C 0.771 175.537 174.700 0.109 0.000 1.126 40 T CA 1.251 63.440 62.100 0.148 0.000 1.105 40 T CB -0.079 68.885 68.868 0.161 0.000 0.884 40 T HN 0.614 nan 8.240 nan 0.000 0.522 41 Q N 0.263 120.117 119.800 0.091 0.000 2.194 41 Q HA 0.521 4.861 4.340 0.000 0.000 0.214 41 Q C 0.621 176.662 176.000 0.069 0.000 0.838 41 Q CA -0.339 55.513 55.803 0.081 0.000 0.972 41 Q CB 0.750 29.525 28.738 0.061 0.000 1.131 41 Q HN 0.644 nan 8.270 nan 0.000 0.498 42 A N 1.877 124.734 122.820 0.061 0.000 2.540 42 A HA 0.240 4.560 4.320 0.000 0.000 0.239 42 A C 0.384 177.974 177.584 0.010 0.000 1.061 42 A CA 0.507 52.564 52.037 0.033 0.000 0.758 42 A CB 0.016 19.034 19.000 0.029 0.000 0.991 42 A HN 0.222 nan 8.150 nan 0.000 0.502 43 T N 0.187 114.719 114.554 -0.037 0.000 2.886 43 T HA 0.602 4.952 4.350 0.000 0.000 0.292 43 T C -0.814 173.811 174.700 -0.125 0.000 1.012 43 T CA -0.827 61.187 62.100 -0.142 0.000 0.982 43 T CB 1.453 70.230 68.868 -0.152 0.000 1.018 43 T HN 0.759 nan 8.240 nan 0.000 0.451 44 N N 1.055 119.653 118.700 -0.170 0.000 2.480 44 N HA 0.317 5.058 4.740 0.000 0.000 0.289 44 N C -0.770 174.668 175.510 -0.120 0.000 1.073 44 N CA -0.698 52.291 53.050 -0.102 0.000 0.885 44 N CB 1.753 40.211 38.487 -0.048 0.000 1.421 44 N HN 0.644 nan 8.380 nan 0.000 0.503 45 R N 2.675 123.122 120.500 -0.087 0.000 2.441 45 R HA 0.320 4.660 4.340 0.000 0.000 0.284 45 R C -0.715 175.564 176.300 -0.035 0.000 1.070 45 R CA -0.327 55.733 56.100 -0.067 0.000 1.047 45 R CB 0.409 30.682 30.300 -0.046 0.000 1.016 45 R HN 0.661 nan 8.270 nan 0.000 0.477 46 N N 0.661 119.347 118.700 -0.024 0.000 2.430 46 N HA 0.064 4.805 4.740 0.000 0.000 0.298 46 N C 0.953 176.458 175.510 -0.008 0.000 1.130 46 N CA -0.086 52.959 53.050 -0.008 0.000 0.894 46 N CB 1.797 40.286 38.487 0.003 0.000 1.209 46 N HN 0.635 nan 8.380 nan 0.000 0.503 47 T N -1.559 112.994 114.554 -0.002 0.000 2.684 47 T HA -0.302 4.048 4.350 0.000 0.000 0.267 47 T C 0.971 175.666 174.700 -0.009 0.000 1.032 47 T CA 1.919 64.017 62.100 -0.003 0.000 1.155 47 T CB -0.402 68.468 68.868 0.002 0.000 0.857 47 T HN 0.697 nan 8.240 nan 0.000 0.457 48 D N 1.428 121.821 120.400 -0.012 0.000 2.349 48 D HA 0.207 4.848 4.640 0.000 0.000 0.224 48 D C 1.660 177.939 176.300 -0.034 0.000 1.029 48 D CA 0.728 54.712 54.000 -0.026 0.000 0.879 48 D CB -0.720 40.059 40.800 -0.034 0.000 0.906 48 D HN 0.760 nan 8.370 nan 0.000 0.528 49 G N 0.280 109.066 108.800 -0.025 0.000 2.199 49 G HA2 -0.294 3.667 3.960 0.000 0.000 0.254 49 G HA3 -0.294 3.667 3.960 0.000 0.000 0.254 49 G C 0.419 175.308 174.900 -0.018 0.000 0.982 49 G CA 0.477 45.564 45.100 -0.022 0.000 0.632 49 G HN 0.826 nan 8.290 nan 0.000 0.529 50 S N -0.276 115.409 115.700 -0.025 0.000 2.632 50 S HA 0.763 5.233 4.470 0.000 0.000 0.267 50 S C 0.047 174.649 174.600 0.004 0.000 1.276 50 S CA 0.702 58.899 58.200 -0.004 0.000 0.998 50 S CB 2.049 65.232 63.200 -0.029 0.000 0.953 50 S HN 0.725 nan 8.310 nan 0.000 0.547 51 T N 1.508 116.080 114.554 0.029 0.000 2.907 51 T HA 0.491 4.841 4.350 0.000 0.000 0.292 51 T C -1.504 173.100 174.700 -0.161 0.000 1.043 51 T CA -0.822 61.194 62.100 -0.141 0.000 1.003 51 T CB 1.353 70.029 68.868 -0.321 0.000 1.084 51 T HN 0.666 nan 8.240 nan 0.000 0.483 52 D N 1.252 121.501 120.400 -0.251 0.000 2.168 52 D HA 0.397 5.037 4.640 0.000 0.000 0.246 52 D C -0.985 175.135 176.300 -0.300 0.000 1.050 52 D CA -0.131 53.809 54.000 -0.100 0.000 0.857 52 D CB 1.333 42.148 40.800 0.024 0.000 1.169 52 D HN 0.438 nan 8.370 nan 0.000 0.453 53 Y N 0.117 120.479 120.300 0.103 0.000 2.376 53 Y HA 0.502 5.052 4.550 0.000 0.000 0.340 53 Y C 1.101 177.054 175.900 0.088 0.000 0.965 53 Y CA -0.343 57.808 58.100 0.085 0.000 1.078 53 Y CB 2.188 40.696 38.460 0.079 0.000 1.193 53 Y HN 0.687 nan 8.280 nan 0.000 0.452 54 G N 1.847 110.770 108.800 0.205 0.000 2.660 54 G HA2 -0.281 3.679 3.960 0.000 0.000 0.215 54 G HA3 -0.281 3.679 3.960 0.000 0.000 0.215 54 G C 0.512 175.478 174.900 0.109 0.000 1.345 54 G CA -0.131 45.060 45.100 0.151 0.000 0.877 54 G HN 0.854 nan 8.290 nan 0.000 0.549 55 I N -0.156 120.465 120.570 0.084 0.000 2.454 55 I HA 0.039 4.209 4.170 0.000 0.000 0.254 55 I C 2.043 178.174 176.117 0.022 0.000 1.156 55 I CA 1.408 62.741 61.300 0.057 0.000 1.433 55 I CB -0.141 37.882 38.000 0.039 0.000 1.082 55 I HN 0.381 nan 8.210 nan 0.000 0.432 56 L N 0.406 121.655 121.223 0.044 0.000 2.667 56 L HA 0.169 4.509 4.340 0.000 0.000 0.232 56 L C 0.137 177.169 176.870 0.270 0.000 1.138 56 L CA -0.102 54.770 54.840 0.054 0.000 0.921 56 L CB 0.110 42.165 42.059 -0.006 0.000 1.180 56 L HN 0.192 nan 8.230 nan 0.000 0.487 57 Q N 1.141 121.069 119.800 0.214 0.000 2.454 57 Q HA -0.169 4.171 4.340 0.000 0.000 0.341 57 Q C -0.368 175.807 176.000 0.292 0.000 1.437 57 Q CA 0.967 56.905 55.803 0.224 0.000 0.935 57 Q CB -1.607 27.248 28.738 0.194 0.000 1.164 57 Q HN 0.478 nan 8.270 nan 0.000 0.373 58 I N 1.068 121.816 120.570 0.296 0.000 2.395 58 I HA 0.124 4.295 4.170 0.000 0.000 0.289 58 I C 0.950 177.282 176.117 0.359 0.000 1.023 58 I CA -0.410 61.057 61.300 0.278 0.000 1.350 58 I CB 0.938 39.070 38.000 0.220 0.000 1.409 58 I HN 0.149 nan 8.210 nan 0.000 0.507 59 N N 2.752 121.695 118.700 0.405 0.000 2.499 59 N HA 0.069 4.809 4.740 0.000 0.000 0.281 59 N C 0.956 176.692 175.510 0.377 0.000 1.098 59 N CA -0.177 53.104 53.050 0.384 0.000 0.979 59 N CB 1.081 39.788 38.487 0.367 0.000 1.121 59 N HN 0.583 nan 8.380 nan 0.000 0.466 60 S N 2.748 118.611 115.700 0.273 0.000 2.522 60 S HA -0.061 4.409 4.470 0.000 0.000 0.227 60 S C 1.711 176.293 174.600 -0.030 0.000 0.986 60 S CA 0.203 58.504 58.200 0.169 0.000 0.929 60 S CB -0.114 63.235 63.200 0.249 0.000 0.769 60 S HN 0.701 nan 8.310 nan 0.000 0.529 61 R N -0.268 120.135 120.500 -0.161 0.000 2.115 61 R HA 0.039 4.379 4.340 0.000 0.000 0.226 61 R C 1.229 177.085 176.300 -0.740 0.000 1.100 61 R CA 1.383 57.179 56.100 -0.507 0.000 0.980 61 R CB -0.097 29.781 30.300 -0.704 0.000 0.875 61 R HN 0.610 nan 8.270 nan 0.000 0.445 62 W N -2.184 118.944 121.300 -0.288 0.000 2.952 62 W HA 0.222 4.883 4.660 0.001 0.000 0.251 62 W C 1.263 177.337 176.519 -0.741 0.000 1.144 62 W CA -0.676 56.242 57.345 -0.712 0.000 1.551 62 W CB -0.181 28.520 29.460 -1.266 0.000 0.978 62 W HN -0.013 nan 8.180 nan 0.000 0.648 63 W N -0.058 121.361 121.300 0.198 0.000 2.808 63 W HA 0.255 4.916 4.660 0.001 0.000 0.266 63 W C 0.747 177.303 176.519 0.060 0.000 1.247 63 W CA 0.065 57.483 57.345 0.123 0.000 1.440 63 W CB -0.144 29.381 29.460 0.108 0.000 1.040 63 W HN -0.294 nan 8.180 nan 0.000 0.606 64 c N -0.852 117.869 118.600 0.202 0.000 3.241 64 c HA 0.658 5.228 4.570 0.000 0.000 0.312 64 c C -0.709 173.384 174.090 0.005 0.000 1.350 64 c CA -1.362 55.017 56.329 0.084 0.000 1.415 64 c CB 1.002 43.536 42.510 0.040 0.000 1.770 64 c HN 0.150 nan 8.230 nan 0.000 0.466 65 N N 0.734 119.414 118.700 -0.033 0.000 2.425 65 N HA 0.479 5.219 4.740 0.000 0.000 0.268 65 N C 0.074 175.535 175.510 -0.081 0.000 0.991 65 N CA -0.069 52.953 53.050 -0.046 0.000 0.931 65 N CB 1.061 39.528 38.487 -0.034 0.000 1.130 65 N HN 0.852 nan 8.380 nan 0.000 0.493 66 D N 2.090 122.457 120.400 -0.056 0.000 2.433 66 D HA 0.186 4.827 4.640 0.000 0.000 0.211 66 D C 1.080 177.376 176.300 -0.007 0.000 1.114 66 D CA 0.130 54.102 54.000 -0.046 0.000 0.837 66 D CB -0.346 40.465 40.800 0.019 0.000 0.984 66 D HN 0.662 nan 8.370 nan 0.000 0.505 67 G N 0.860 109.652 108.800 -0.014 0.000 2.180 67 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 67 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 67 G C 1.183 176.082 174.900 -0.002 0.000 0.989 67 G CA 0.544 45.638 45.100 -0.010 0.000 0.692 67 G HN 0.427 nan 8.290 nan 0.000 0.526 68 R N -0.937 119.568 120.500 0.008 0.000 2.453 68 R HA 0.108 4.448 4.340 0.000 0.000 0.233 68 R C 0.027 176.325 176.300 -0.002 0.000 0.895 68 R CA 0.765 56.873 56.100 0.012 0.000 1.028 68 R CB 0.635 30.959 30.300 0.040 0.000 1.255 68 R HN 0.347 nan 8.270 nan 0.000 0.571 69 T N 2.368 116.914 114.554 -0.013 0.000 2.756 69 T HA 0.223 4.574 4.350 0.000 0.000 0.290 69 T C -1.911 172.748 174.700 -0.068 0.000 0.985 69 T CA -1.469 60.607 62.100 -0.039 0.000 0.955 69 T CB 2.020 70.862 68.868 -0.043 0.000 0.930 69 T HN -0.044 nan 8.240 nan 0.000 0.451 70 P HA -0.165 nan 4.420 nan 0.000 0.211 70 P C 1.413 178.655 177.300 -0.097 0.000 0.906 70 P CA 1.218 64.271 63.100 -0.078 0.000 1.017 70 P CB -0.116 31.535 31.700 -0.082 0.000 0.717 71 G N -1.280 107.438 108.800 -0.136 0.000 3.518 71 G HA2 0.145 4.105 3.960 0.000 0.000 0.273 71 G HA3 0.145 4.105 3.960 0.000 0.000 0.273 71 G C 0.186 174.965 174.900 -0.201 0.000 1.199 71 G CA 0.075 45.084 45.100 -0.151 0.000 0.899 71 G HN 0.465 nan 8.290 nan 0.000 0.533 72 S N -0.546 115.037 115.700 -0.194 0.000 2.691 72 S HA -0.091 4.379 4.470 0.000 0.000 0.320 72 S C 1.554 176.050 174.600 -0.173 0.000 1.241 72 S CA 0.486 58.564 58.200 -0.203 0.000 1.028 72 S CB 0.513 63.640 63.200 -0.122 0.000 0.726 72 S HN 0.552 nan 8.310 nan 0.000 0.488 73 R N 2.496 122.885 120.500 -0.186 0.000 2.344 73 R HA 0.284 4.624 4.340 0.000 0.000 0.209 73 R C 0.641 176.899 176.300 -0.071 0.000 0.886 73 R CA 0.455 56.486 56.100 -0.115 0.000 1.040 73 R CB -0.136 30.114 30.300 -0.084 0.000 1.114 73 R HN 0.948 nan 8.270 nan 0.000 0.547 74 N N 1.132 119.795 118.700 -0.061 0.000 2.705 74 N HA -0.213 4.528 4.740 0.000 0.000 0.255 74 N C 0.293 175.821 175.510 0.030 0.000 1.008 74 N CA -0.308 52.741 53.050 -0.001 0.000 0.742 74 N CB -0.429 38.056 38.487 -0.003 0.000 0.906 74 N HN 0.228 nan 8.380 nan 0.000 0.541 75 L N -0.867 120.368 121.223 0.020 0.000 2.131 75 L HA -0.175 4.165 4.340 0.000 0.000 0.210 75 L C 2.228 179.231 176.870 0.222 0.000 1.092 75 L CA 1.186 56.076 54.840 0.082 0.000 0.759 75 L CB -0.095 41.923 42.059 -0.068 0.000 0.903 75 L HN 0.560 nan 8.230 nan 0.000 0.435 76 c N -0.119 118.659 118.600 0.297 0.000 2.562 76 c HA 0.102 4.673 4.570 0.000 0.000 0.266 76 c C 0.934 175.100 174.090 0.126 0.000 1.382 76 c CA -0.516 55.952 56.329 0.232 0.000 1.742 76 c CB -1.391 41.267 42.510 0.248 0.000 1.812 76 c HN 0.608 nan 8.230 nan 0.000 0.559 77 N N 0.453 119.212 118.700 0.098 0.000 2.727 77 N HA -0.197 4.544 4.740 0.000 0.000 0.251 77 N C -0.780 174.754 175.510 0.041 0.000 1.040 77 N CA 0.905 53.989 53.050 0.056 0.000 0.712 77 N CB -0.991 37.525 38.487 0.049 0.000 0.912 77 N HN 0.560 nan 8.380 nan 0.000 0.545 78 I N -0.159 120.433 120.570 0.038 0.000 2.775 78 I HA 0.415 4.586 4.170 0.000 0.000 0.295 78 I C -2.393 173.718 176.117 -0.010 0.000 1.287 78 I CA -1.788 59.522 61.300 0.017 0.000 1.029 78 I CB 2.523 40.539 38.000 0.028 0.000 1.282 78 I HN -0.179 nan 8.210 nan 0.000 0.426 79 P HA 0.181 nan 4.420 nan 0.000 0.278 79 P C 0.452 177.673 177.300 -0.132 0.000 1.238 79 P CA -0.154 62.903 63.100 -0.072 0.000 0.794 79 P CB 1.053 32.718 31.700 -0.057 0.000 0.955 80 c N 1.108 119.554 118.600 -0.257 0.000 2.419 80 c HA -0.112 4.458 4.570 0.000 0.000 0.281 80 c C 2.874 176.728 174.090 -0.393 0.000 1.336 80 c CA 1.573 57.599 56.329 -0.505 0.000 1.770 80 c CB -1.939 39.833 42.510 -1.229 0.000 1.929 80 c HN 0.702 nan 8.230 nan 0.000 0.509 81 S N 2.047 117.610 115.700 -0.229 0.000 2.419 81 S HA -0.081 4.389 4.470 0.000 0.000 0.233 81 S C 1.948 176.524 174.600 -0.041 0.000 1.016 81 S CA 1.220 59.366 58.200 -0.090 0.000 0.974 81 S CB -0.511 62.663 63.200 -0.043 0.000 0.786 81 S HN 0.645 nan 8.310 nan 0.000 0.492 82 A N 1.847 124.638 122.820 -0.048 0.000 2.024 82 A HA 0.142 4.462 4.320 0.000 0.000 0.220 82 A C 2.135 179.719 177.584 -0.000 0.000 1.164 82 A CA 1.174 53.201 52.037 -0.016 0.000 0.643 82 A CB -0.777 18.214 19.000 -0.015 0.000 0.806 82 A HN 0.581 nan 8.150 nan 0.000 0.451 83 L N -1.059 120.160 121.223 -0.006 0.000 2.552 83 L HA -0.024 4.316 4.340 0.000 0.000 0.227 83 L C 1.802 178.717 176.870 0.075 0.000 1.146 83 L CA -0.048 54.815 54.840 0.038 0.000 0.858 83 L CB -0.144 41.953 42.059 0.064 0.000 0.969 83 L HN 0.266 nan 8.230 nan 0.000 0.451 84 L N -1.204 120.061 121.223 0.070 0.000 2.298 84 L HA 0.124 4.465 4.340 0.000 0.000 0.209 84 L C 1.561 178.473 176.870 0.069 0.000 1.084 84 L CA 0.646 55.541 54.840 0.092 0.000 0.816 84 L CB -0.469 41.653 42.059 0.105 0.000 0.967 84 L HN 0.083 nan 8.230 nan 0.000 0.460 85 S N -0.613 115.117 115.700 0.049 0.000 2.605 85 S HA -0.187 4.283 4.470 0.000 0.000 0.309 85 S C 1.671 176.303 174.600 0.053 0.000 1.257 85 S CA 0.574 58.799 58.200 0.042 0.000 1.033 85 S CB 0.418 63.639 63.200 0.034 0.000 0.742 85 S HN 0.418 nan 8.310 nan 0.000 0.487 86 S N 2.039 117.763 115.700 0.041 0.000 2.402 86 S HA -0.048 4.422 4.470 0.000 0.000 0.229 86 S C 0.619 175.264 174.600 0.074 0.000 1.021 86 S CA 0.610 58.833 58.200 0.037 0.000 0.974 86 S CB -0.373 62.823 63.200 -0.006 0.000 0.800 86 S HN 0.882 nan 8.310 nan 0.000 0.484 87 D N 1.718 122.156 120.400 0.062 0.000 2.455 87 D HA 0.021 4.661 4.640 0.000 0.000 0.241 87 D C 0.985 177.310 176.300 0.042 0.000 1.138 87 D CA -0.072 53.971 54.000 0.072 0.000 0.877 87 D CB 0.390 41.228 40.800 0.063 0.000 1.187 87 D HN 0.364 nan 8.370 nan 0.000 0.451 88 I N 0.174 120.719 120.570 -0.042 0.000 3.812 88 I HA 0.036 4.207 4.170 0.000 0.000 0.320 88 I C 1.174 177.171 176.117 -0.201 0.000 1.276 88 I CA -0.327 60.866 61.300 -0.179 0.000 1.164 88 I CB -0.100 37.676 38.000 -0.374 0.000 1.009 88 I HN 0.093 nan 8.210 nan 0.000 0.431 89 T N 1.883 116.423 114.554 -0.024 0.000 2.622 89 T HA -0.159 4.191 4.350 0.000 0.000 0.266 89 T C 2.230 176.937 174.700 0.012 0.000 1.047 89 T CA 2.054 64.216 62.100 0.105 0.000 1.159 89 T CB -0.311 68.648 68.868 0.151 0.000 0.863 89 T HN 0.595 nan 8.240 nan 0.000 0.422 90 A N 1.471 124.292 122.820 0.002 0.000 1.883 90 A HA -0.145 4.175 4.320 0.000 0.000 0.217 90 A C 2.648 180.212 177.584 -0.033 0.000 1.186 90 A CA 2.214 54.246 52.037 -0.008 0.000 0.624 90 A CB -1.114 17.888 19.000 0.003 0.000 0.822 90 A HN 0.436 nan 8.150 nan 0.000 0.444 91 S N -0.642 115.031 115.700 -0.045 0.000 2.370 91 S HA -0.144 4.326 4.470 0.000 0.000 0.226 91 S C 1.890 176.412 174.600 -0.130 0.000 1.033 91 S CA 1.472 59.638 58.200 -0.058 0.000 1.011 91 S CB -0.472 62.697 63.200 -0.053 0.000 0.852 91 S HN 0.357 nan 8.310 nan 0.000 0.457 92 V N 2.646 122.443 119.914 -0.195 0.000 2.307 92 V HA -0.160 3.960 4.120 0.000 0.000 0.245 92 V C 2.125 178.052 176.094 -0.278 0.000 1.045 92 V CA 1.597 63.716 62.300 -0.301 0.000 1.024 92 V CB -0.796 30.855 31.823 -0.286 0.000 0.651 92 V HN 0.404 nan 8.190 nan 0.000 0.449 93 N N -0.485 118.118 118.700 -0.162 0.000 2.104 93 N HA -0.189 4.551 4.740 0.000 0.000 0.190 93 N C 1.858 177.298 175.510 -0.117 0.000 1.024 93 N CA 1.821 54.792 53.050 -0.132 0.000 0.853 93 N CB -0.949 37.502 38.487 -0.059 0.000 1.008 93 N HN 0.556 nan 8.380 nan 0.000 0.424 94 c N 0.759 119.308 118.600 -0.084 0.000 2.440 94 c HA 0.176 4.747 4.570 0.000 0.000 0.278 94 c C 2.683 176.695 174.090 -0.129 0.000 1.295 94 c CA 0.943 57.234 56.329 -0.064 0.000 1.738 94 c CB -1.244 41.257 42.510 -0.015 0.000 1.987 94 c HN 0.461 nan 8.230 nan 0.000 0.492 95 A N 0.030 122.782 122.820 -0.113 0.000 1.969 95 A HA -0.126 4.194 4.320 0.000 0.000 0.218 95 A C 2.201 179.734 177.584 -0.084 0.000 1.169 95 A CA 1.548 53.584 52.037 -0.001 0.000 0.635 95 A CB -0.525 18.446 19.000 -0.049 0.000 0.810 95 A HN 0.748 nan 8.150 nan 0.000 0.445 96 K N -0.359 119.863 120.400 -0.297 0.000 2.097 96 K HA -0.144 4.176 4.320 0.000 0.000 0.206 96 K C 2.168 178.758 176.600 -0.016 0.000 1.049 96 K CA 1.628 57.685 56.287 -0.384 0.000 0.933 96 K CB -0.104 31.985 32.500 -0.685 0.000 0.717 96 K HN 0.495 nan 8.250 nan 0.000 0.442 97 K N 1.216 121.598 120.400 -0.030 0.000 2.025 97 K HA -0.072 4.248 4.320 0.000 0.000 0.207 97 K C 2.002 178.611 176.600 0.015 0.000 1.049 97 K CA 1.010 57.326 56.287 0.048 0.000 0.933 97 K CB -0.013 32.530 32.500 0.071 0.000 0.714 97 K HN 0.020 nan 8.250 nan 0.000 0.438 98 I N 0.492 120.932 120.570 -0.218 0.000 2.151 98 I HA -0.280 3.891 4.170 0.000 0.000 0.243 98 I C 2.254 178.311 176.117 -0.100 0.000 1.080 98 I CA 1.106 62.128 61.300 -0.463 0.000 1.339 98 I CB -0.210 37.258 38.000 -0.887 0.000 1.039 98 I HN 0.081 nan 8.210 nan 0.000 0.409 99 V N -0.301 119.660 119.914 0.080 0.000 3.041 99 V HA -0.131 3.989 4.120 0.000 0.000 0.260 99 V C 2.139 178.368 176.094 0.226 0.000 1.105 99 V CA 1.579 63.989 62.300 0.185 0.000 1.125 99 V CB 0.044 32.071 31.823 0.340 0.000 0.730 99 V HN 0.342 nan 8.190 nan 0.000 0.479 100 S N -0.186 115.646 115.700 0.221 0.000 2.603 100 S HA -0.025 4.445 4.470 0.000 0.000 0.229 100 S C 0.771 175.445 174.600 0.123 0.000 0.972 100 S CA 0.258 58.569 58.200 0.184 0.000 0.935 100 S CB -0.362 62.954 63.200 0.193 0.000 0.769 100 S HN 0.782 nan 8.310 nan 0.000 0.536 101 D N 0.260 120.726 120.400 0.111 0.000 2.348 101 D HA 0.208 4.848 4.640 0.000 0.000 0.249 101 D C 1.428 177.770 176.300 0.069 0.000 1.110 101 D CA -0.085 53.964 54.000 0.083 0.000 0.967 101 D CB 1.488 42.340 40.800 0.087 0.000 1.139 101 D HN 0.158 nan 8.370 nan 0.000 0.466 102 G N 1.991 110.819 108.800 0.047 0.000 2.450 102 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 102 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 102 G C 1.284 176.214 174.900 0.050 0.000 1.130 102 G CA 0.305 45.431 45.100 0.043 0.000 0.760 102 G HN 0.573 nan 8.290 nan 0.000 0.557 103 N N 1.317 120.037 118.700 0.033 0.000 2.381 103 N HA -0.040 4.701 4.740 0.000 0.000 0.182 103 N C 1.930 177.472 175.510 0.052 0.000 1.025 103 N CA 1.025 54.093 53.050 0.030 0.000 0.888 103 N CB -0.200 38.278 38.487 -0.015 0.000 0.965 103 N HN 0.447 nan 8.380 nan 0.000 0.438 104 G N 1.699 110.540 108.800 0.069 0.000 2.614 104 G HA2 -0.367 3.593 3.960 0.000 0.000 0.303 104 G HA3 -0.367 3.593 3.960 0.000 0.000 0.303 104 G C 0.823 175.662 174.900 -0.102 0.000 1.270 104 G CA 0.583 45.742 45.100 0.099 0.000 0.988 104 G HN 0.263 nan 8.290 nan 0.000 0.551 105 M N 1.643 121.003 119.600 -0.400 0.000 2.619 105 M HA 0.021 4.501 4.480 0.000 0.000 0.251 105 M C 2.097 178.205 176.300 -0.320 0.000 1.106 105 M CA 0.702 55.561 55.300 -0.735 0.000 1.086 105 M CB -0.381 30.937 32.600 -2.137 0.000 1.465 105 M HN 0.498 nan 8.290 nan 0.000 0.506 106 N N 1.136 119.819 118.700 -0.027 0.000 2.513 106 N HA -0.128 4.612 4.740 0.000 0.000 0.187 106 N C 1.629 177.189 175.510 0.083 0.000 1.056 106 N CA 1.206 54.377 53.050 0.202 0.000 0.907 106 N CB -0.108 38.492 38.487 0.188 0.000 0.954 106 N HN 0.371 nan 8.380 nan 0.000 0.445 107 A N 0.955 123.727 122.820 -0.079 0.000 1.940 107 A HA -0.136 4.185 4.320 0.000 0.000 0.219 107 A C 0.828 178.260 177.584 -0.253 0.000 1.176 107 A CA 0.701 52.578 52.037 -0.267 0.000 0.631 107 A CB -0.336 18.311 19.000 -0.588 0.000 0.814 107 A HN 0.327 nan 8.150 nan 0.000 0.446 108 W N 0.495 121.785 121.300 -0.017 0.000 2.416 108 W HA 0.354 5.014 4.660 0.000 0.000 0.318 108 W C 0.839 177.435 176.519 0.128 0.000 1.150 108 W CA -0.791 56.582 57.345 0.046 0.000 1.392 108 W CB 0.736 30.199 29.460 0.005 0.000 1.311 108 W HN 0.034 nan 8.180 nan 0.000 0.436 109 V N 4.092 124.157 119.914 0.251 0.000 2.282 109 V HA -0.376 3.744 4.120 0.000 0.000 0.249 109 V C 2.364 178.559 176.094 0.169 0.000 1.057 109 V CA 2.798 65.204 62.300 0.176 0.000 1.032 109 V CB -1.173 30.721 31.823 0.118 0.000 0.645 109 V HN 0.718 nan 8.190 nan 0.000 0.447 110 A N -1.086 121.851 122.820 0.196 0.000 1.908 110 A HA -0.306 4.014 4.320 0.000 0.000 0.218 110 A C 1.959 179.597 177.584 0.090 0.000 1.181 110 A CA 2.171 54.281 52.037 0.122 0.000 0.627 110 A CB -0.970 18.134 19.000 0.173 0.000 0.818 110 A HN 0.760 nan 8.150 nan 0.000 0.445 111 W N 0.700 122.010 121.300 0.017 0.000 2.355 111 W HA -0.176 4.484 4.660 0.000 0.000 0.309 111 W C 2.393 178.884 176.519 -0.047 0.000 1.206 111 W CA 1.997 59.312 57.345 -0.049 0.000 1.284 111 W CB -0.174 29.246 29.460 -0.065 0.000 1.145 111 W HN 0.235 nan 8.180 nan 0.000 0.502 112 R N -0.071 120.517 120.500 0.147 0.000 2.103 112 R HA -0.204 4.137 4.340 0.000 0.000 0.242 112 R C 1.752 177.926 176.300 -0.210 0.000 1.142 112 R CA 2.043 58.102 56.100 -0.069 0.000 0.960 112 R CB -0.907 29.457 30.300 0.107 0.000 0.858 112 R HN 0.450 nan 8.270 nan 0.000 0.439 113 N N -0.640 117.966 118.700 -0.158 0.000 2.395 113 N HA -0.004 4.737 4.740 0.000 0.000 0.175 113 N C 1.484 176.823 175.510 -0.285 0.000 1.029 113 N CA 0.271 53.212 53.050 -0.183 0.000 0.897 113 N CB 0.304 38.718 38.487 -0.122 0.000 0.991 113 N HN 0.051 nan 8.380 nan 0.000 0.441 114 R N -0.454 119.808 120.500 -0.397 0.000 2.257 114 R HA 0.285 4.625 4.340 0.000 0.000 0.195 114 R C 1.378 177.424 176.300 -0.424 0.000 0.921 114 R CA 0.443 56.207 56.100 -0.561 0.000 1.069 114 R CB -0.324 29.251 30.300 -1.209 0.000 1.115 114 R HN 0.258 nan 8.270 nan 0.000 0.571 115 c N 0.833 119.138 118.600 -0.491 0.000 2.406 115 c HA 0.262 4.832 4.570 0.000 0.000 0.343 115 c C 1.247 174.976 174.090 -0.602 0.000 1.397 115 c CA -0.653 55.405 56.329 -0.451 0.000 2.069 115 c CB 0.088 42.305 42.510 -0.489 0.000 2.374 115 c HN 0.267 nan 8.230 nan 0.000 0.545 116 K N 1.349 121.093 120.400 -1.093 0.000 2.437 116 K HA 0.304 4.625 4.320 0.000 0.000 0.277 116 K C 1.152 177.507 176.600 -0.409 0.000 1.073 116 K CA 1.211 56.933 56.287 -0.941 0.000 1.105 116 K CB -0.299 31.518 32.500 -1.138 0.000 0.881 116 K HN 0.683 nan 8.250 nan 0.000 0.475 117 G N 2.430 111.091 108.800 -0.230 0.000 2.234 117 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 117 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 117 G C 0.268 175.119 174.900 -0.082 0.000 0.997 117 G CA 0.399 45.426 45.100 -0.122 0.000 0.623 117 G HN 0.838 nan 8.290 nan 0.000 0.514 118 T N -1.211 113.289 114.554 -0.091 0.000 2.816 118 T HA 0.484 4.834 4.350 0.000 0.000 0.282 118 T C 0.145 174.858 174.700 0.020 0.000 0.993 118 T CA 0.502 62.586 62.100 -0.027 0.000 0.994 118 T CB 1.663 70.530 68.868 -0.002 0.000 1.025 118 T HN 0.215 nan 8.240 nan 0.000 0.529 119 D N 1.208 121.629 120.400 0.036 0.000 2.541 119 D HA 0.088 4.728 4.640 0.000 0.000 0.231 119 D C 1.537 177.908 176.300 0.119 0.000 1.163 119 D CA -0.212 53.821 54.000 0.054 0.000 1.077 119 D CB -0.457 40.356 40.800 0.021 0.000 1.110 119 D HN 0.517 nan 8.370 nan 0.000 0.499 120 V N 1.229 121.246 119.914 0.172 0.000 2.759 120 V HA -0.175 3.945 4.120 0.000 0.000 0.256 120 V C 2.021 178.308 176.094 0.323 0.000 1.080 120 V CA 1.076 63.567 62.300 0.318 0.000 1.101 120 V CB -0.713 31.257 31.823 0.245 0.000 0.698 120 V HN 0.279 nan 8.190 nan 0.000 0.477 121 Q N 1.066 120.980 119.800 0.190 0.000 2.291 121 Q HA 0.065 4.406 4.340 0.000 0.000 0.205 121 Q C 2.258 178.334 176.000 0.127 0.000 0.970 121 Q CA 1.694 57.591 55.803 0.157 0.000 0.876 121 Q CB -0.848 27.953 28.738 0.105 0.000 0.935 121 Q HN 0.764 nan 8.270 nan 0.000 0.455 122 A N -0.587 122.274 122.820 0.069 0.000 1.971 122 A HA -0.232 4.088 4.320 0.000 0.000 0.222 122 A C 1.598 179.138 177.584 -0.073 0.000 1.182 122 A CA 1.703 53.707 52.037 -0.055 0.000 0.649 122 A CB -1.260 17.636 19.000 -0.173 0.000 0.818 122 A HN 0.664 nan 8.150 nan 0.000 0.458 123 W N -0.099 121.242 121.300 0.069 0.000 2.611 123 W HA 0.058 4.718 4.660 0.000 0.000 0.251 123 W C 1.774 178.325 176.519 0.054 0.000 1.265 123 W CA 0.944 58.335 57.345 0.077 0.000 1.295 123 W CB -0.181 29.343 29.460 0.107 0.000 1.129 123 W HN 0.578 nan 8.180 nan 0.000 0.630 124 I N -2.579 118.121 120.570 0.217 0.000 4.082 124 I HA 0.339 4.509 4.170 0.000 0.000 0.337 124 I C 0.795 176.958 176.117 0.075 0.000 1.352 124 I CA -0.508 60.873 61.300 0.136 0.000 1.097 124 I CB -0.212 37.865 38.000 0.127 0.000 1.048 124 I HN -0.372 nan 8.210 nan 0.000 0.393 125 R N 2.069 122.599 120.500 0.049 0.000 2.522 125 R HA 0.379 4.719 4.340 0.000 0.000 0.284 125 R C 1.149 177.455 176.300 0.011 0.000 1.032 125 R CA 1.511 57.622 56.100 0.018 0.000 1.049 125 R CB 0.612 30.906 30.300 -0.010 0.000 0.956 125 R HN 0.587 nan 8.270 nan 0.000 0.422 126 G N 1.541 110.347 108.800 0.011 0.000 2.424 126 G HA2 -0.267 3.693 3.960 0.000 0.000 0.207 126 G HA3 -0.267 3.693 3.960 0.000 0.000 0.207 126 G C -0.045 174.864 174.900 0.014 0.000 1.061 126 G CA -0.219 44.886 45.100 0.009 0.000 0.657 126 G HN 0.664 nan 8.290 nan 0.000 0.508 127 c N 3.582 122.194 118.600 0.021 0.000 2.459 127 c HA 0.792 5.362 4.570 0.000 0.000 0.374 127 c C 0.689 174.791 174.090 0.019 0.000 1.241 127 c CA -1.347 54.993 56.329 0.019 0.000 2.352 127 c CB 0.944 43.466 42.510 0.021 0.000 2.490 127 c HN 0.583 nan 8.230 nan 0.000 0.583 128 R N 2.285 122.794 120.500 0.016 0.000 2.267 128 R HA 0.594 4.934 4.340 0.000 0.000 0.319 128 R C -0.720 175.590 176.300 0.017 0.000 1.067 128 R CA 0.123 56.232 56.100 0.015 0.000 0.936 128 R CB -0.088 30.219 30.300 0.012 0.000 1.006 128 R HN 0.706 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.235 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502