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 3ijv_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 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 2 V N 5.290 125.208 119.914 0.006 0.000 2.333 2 V HA 0.401 4.521 4.120 -0.000 0.000 0.274 2 V C -0.263 175.866 176.094 0.058 0.000 1.028 2 V CA -0.519 61.849 62.300 0.113 0.000 0.851 2 V CB 0.214 32.101 31.823 0.107 0.000 1.000 2 V HN 0.558 nan 8.190 nan 0.000 0.456 3 F N 2.724 122.706 119.950 0.053 0.000 2.450 3 F HA 0.513 5.040 4.527 -0.000 0.000 0.339 3 F C 1.345 177.102 175.800 -0.072 0.000 1.146 3 F CA 0.615 58.583 58.000 -0.053 0.000 1.267 3 F CB 0.701 39.595 39.000 -0.176 0.000 1.178 3 F HN 0.535 nan 8.300 nan 0.000 0.585 4 G N 1.716 110.559 108.800 0.071 0.000 2.507 4 G HA2 0.220 4.180 3.960 -0.000 0.000 0.271 4 G HA3 0.220 4.180 3.960 -0.000 0.000 0.271 4 G C 0.769 175.546 174.900 -0.205 0.000 1.189 4 G CA -0.595 44.513 45.100 0.013 0.000 0.859 4 G HN 0.775 nan 8.290 nan 0.000 0.542 5 R N -0.029 120.354 120.500 -0.194 0.000 2.097 5 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 5 R C 2.361 178.560 176.300 -0.168 0.000 1.135 5 R CA 2.318 58.241 56.100 -0.295 0.000 0.934 5 R CB -0.687 29.703 30.300 0.151 0.000 0.846 5 R HN 0.535 nan 8.270 nan 0.000 0.431 6 c N 0.472 119.049 118.600 -0.039 0.000 2.435 6 c HA -0.012 4.558 4.570 -0.000 0.000 0.279 6 c C 2.519 176.603 174.090 -0.010 0.000 1.321 6 c CA 0.646 56.969 56.329 -0.009 0.000 1.752 6 c CB -0.763 41.756 42.510 0.015 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.614 120.823 120.200 0.015 0.000 2.077 7 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 7 E C 2.042 178.735 176.600 0.155 0.000 0.989 7 E CA 1.142 57.609 56.400 0.112 0.000 0.800 7 E CB -0.158 29.637 29.700 0.158 0.000 0.746 7 E HN 0.500 nan 8.360 nan 0.000 0.452 8 L N 0.822 122.039 121.223 -0.010 0.000 2.056 8 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 8 L C 2.264 178.964 176.870 -0.283 0.000 1.078 8 L CA 2.107 56.703 54.840 -0.407 0.000 0.749 8 L CB -0.843 40.786 42.059 -0.717 0.000 0.901 8 L HN 0.162 nan 8.230 nan 0.000 0.433 9 A N -0.128 122.590 122.820 -0.171 0.000 1.873 9 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 9 A C 2.490 180.047 177.584 -0.047 0.000 1.193 9 A CA 2.471 54.465 52.037 -0.071 0.000 0.629 9 A CB -1.409 17.588 19.000 -0.004 0.000 0.826 9 A HN 0.606 nan 8.150 nan 0.000 0.447 10 A N -0.413 122.395 122.820 -0.020 0.000 1.883 10 A HA 0.091 4.410 4.320 -0.000 0.000 0.217 10 A C 2.531 180.121 177.584 0.010 0.000 1.186 10 A CA 2.502 54.542 52.037 0.005 0.000 0.624 10 A CB -1.084 17.933 19.000 0.027 0.000 0.822 10 A HN 1.196 nan 8.150 nan 0.000 0.444 11 A N -0.896 121.934 122.820 0.016 0.000 1.930 11 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 11 A C 2.260 179.877 177.584 0.054 0.000 1.175 11 A CA 1.716 53.798 52.037 0.076 0.000 0.627 11 A CB -0.496 18.529 19.000 0.042 0.000 0.815 11 A HN 0.533 nan 8.150 nan 0.000 0.443 12 M N -0.849 118.682 119.600 -0.114 0.000 2.132 12 M HA -0.141 4.338 4.480 -0.000 0.000 0.263 12 M C 2.281 178.516 176.300 -0.107 0.000 1.065 12 M CA 2.015 57.213 55.300 -0.171 0.000 1.122 12 M CB -0.272 32.190 32.600 -0.230 0.000 1.365 12 M HN 0.475 nan 8.290 nan 0.000 0.411 13 K N 0.147 120.511 120.400 -0.060 0.000 2.057 13 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 13 K C 2.256 178.827 176.600 -0.048 0.000 1.049 13 K CA 1.152 57.415 56.287 -0.040 0.000 0.931 13 K CB -0.053 32.440 32.500 -0.013 0.000 0.714 13 K HN 0.088 nan 8.250 nan 0.000 0.440 14 R N 0.218 120.692 120.500 -0.044 0.000 2.105 14 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 14 R C 0.792 176.939 176.300 -0.255 0.000 1.135 14 R CA 1.596 57.621 56.100 -0.126 0.000 0.967 14 R CB -0.280 29.950 30.300 -0.117 0.000 0.861 14 R HN 0.419 nan 8.270 nan 0.000 0.442 15 H N -1.483 117.513 119.070 -0.123 0.000 2.537 15 H HA 0.222 4.778 4.556 -0.001 0.000 0.295 15 H C 0.783 175.999 175.328 -0.187 0.000 1.054 15 H CA 0.560 56.517 56.048 -0.151 0.000 1.156 15 H CB 0.343 29.993 29.762 -0.186 0.000 1.468 15 H HN 0.443 nan 8.280 nan 0.000 0.551 16 G N 0.703 109.456 108.800 -0.078 0.000 2.198 16 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.260 16 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.260 16 G C 0.904 175.738 174.900 -0.111 0.000 1.025 16 G CA 0.515 45.577 45.100 -0.064 0.000 0.769 16 G HN 0.513 nan 8.290 nan 0.000 0.507 17 L N -0.443 120.634 121.223 -0.243 0.000 2.375 17 L HA 0.136 4.476 4.340 -0.000 0.000 0.215 17 L C 1.394 178.155 176.870 -0.182 0.000 1.108 17 L CA 0.282 54.835 54.840 -0.477 0.000 0.830 17 L CB 0.002 41.502 42.059 -0.931 0.000 0.959 17 L HN 0.292 nan 8.230 nan 0.000 0.457 18 D N 1.138 121.521 120.400 -0.027 0.000 2.451 18 D HA -0.100 4.540 4.640 -0.000 0.000 0.254 18 D C 0.501 176.909 176.300 0.180 0.000 1.204 18 D CA 0.593 54.664 54.000 0.119 0.000 0.896 18 D CB 0.272 41.118 40.800 0.077 0.000 1.136 18 D HN 0.101 nan 8.370 nan 0.000 0.499 19 N N 2.065 120.939 118.700 0.290 0.000 2.948 19 N HA -0.296 4.444 4.740 -0.000 0.000 0.239 19 N C -0.511 175.149 175.510 0.250 0.000 0.954 19 N CA 0.360 53.546 53.050 0.228 0.000 0.941 19 N CB -1.985 36.572 38.487 0.117 0.000 1.101 19 N HN 0.558 nan 8.380 nan 0.000 0.579 20 Y N 3.024 123.469 120.300 0.242 0.000 2.632 20 Y HA 0.041 4.591 4.550 -0.000 0.000 0.329 20 Y C 1.358 177.474 175.900 0.360 0.000 1.174 20 Y CA 0.542 58.760 58.100 0.198 0.000 1.469 20 Y CB 0.423 38.895 38.460 0.020 0.000 1.242 20 Y HN 0.032 nan 8.280 nan 0.000 0.540 21 R N 3.866 124.153 120.500 -0.355 0.000 3.741 21 R HA -0.224 4.116 4.340 -0.000 0.000 0.292 21 R C 0.983 177.308 176.300 0.040 0.000 1.176 21 R CA 1.067 57.121 56.100 -0.077 0.000 0.794 21 R CB -2.139 28.273 30.300 0.186 0.000 1.213 21 R HN 1.441 nan 8.270 nan 0.000 0.494 22 G N -1.444 107.357 108.800 0.002 0.000 2.141 22 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.242 22 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.242 22 G C -0.269 174.503 174.900 -0.213 0.000 0.982 22 G CA 0.391 45.419 45.100 -0.120 0.000 0.662 22 G HN 0.366 nan 8.290 nan 0.000 0.527 23 Y N 2.329 122.699 120.300 0.117 0.000 2.404 23 Y HA 0.520 5.069 4.550 -0.001 0.000 0.344 23 Y C 1.258 177.269 175.900 0.185 0.000 0.970 23 Y CA -0.225 57.888 58.100 0.022 0.000 1.180 23 Y CB 1.132 39.407 38.460 -0.309 0.000 1.138 23 Y HN 0.393 nan 8.280 nan 0.000 0.510 24 S N 2.500 118.329 115.700 0.216 0.000 2.569 24 S HA -0.052 4.418 4.470 -0.000 0.000 0.274 24 S C 1.205 176.003 174.600 0.330 0.000 1.353 24 S CA -0.714 57.625 58.200 0.233 0.000 1.023 24 S CB 0.709 64.002 63.200 0.155 0.000 0.876 24 S HN 0.758 nan 8.310 nan 0.000 0.540 25 L N 3.061 124.470 121.223 0.310 0.000 2.081 25 L HA 0.031 4.371 4.340 -0.000 0.000 0.212 25 L C 2.443 179.479 176.870 0.276 0.000 1.080 25 L CA 2.430 57.463 54.840 0.321 0.000 0.754 25 L CB -1.566 40.602 42.059 0.180 0.000 0.893 25 L HN 1.025 nan 8.230 nan 0.000 0.433 26 G N -1.120 107.824 108.800 0.240 0.000 2.432 26 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.219 26 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.219 26 G C 1.513 176.543 174.900 0.217 0.000 1.135 26 G CA 0.752 46.021 45.100 0.281 0.000 0.767 26 G HN 0.465 nan 8.290 nan 0.000 0.550 27 N N 0.156 118.952 118.700 0.160 0.000 2.106 27 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 27 N C 2.008 177.414 175.510 -0.173 0.000 1.029 27 N CA 1.165 54.263 53.050 0.079 0.000 0.848 27 N CB -0.276 38.219 38.487 0.013 0.000 1.007 27 N HN 0.579 nan 8.380 nan 0.000 0.423 28 W N 1.209 122.451 121.300 -0.096 0.000 2.388 28 W HA -0.037 4.623 4.660 0.000 0.000 0.294 28 W C 2.337 178.704 176.519 -0.254 0.000 1.212 28 W CA 0.072 57.251 57.345 -0.276 0.000 1.271 28 W CB -0.658 28.650 29.460 -0.253 0.000 1.126 28 W HN -0.188 nan 8.180 nan 0.000 0.535 29 V N -0.362 119.591 119.914 0.065 0.000 2.358 29 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 29 V C 2.178 178.073 176.094 -0.333 0.000 1.047 29 V CA 1.737 64.017 62.300 -0.033 0.000 1.035 29 V CB -1.216 30.657 31.823 0.083 0.000 0.658 29 V HN 0.439 nan 8.190 nan 0.000 0.452 30 c N 0.441 118.693 118.600 -0.581 0.000 2.429 30 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 30 c C 3.079 176.820 174.090 -0.581 0.000 1.262 30 c CA 0.893 56.548 56.329 -1.123 0.000 1.733 30 c CB -1.188 40.926 42.510 -0.660 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.483 31 A N 0.389 123.065 122.820 -0.240 0.000 1.902 31 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 31 A C 2.494 179.944 177.584 -0.224 0.000 1.181 31 A CA 2.203 54.145 52.037 -0.158 0.000 0.623 31 A CB -1.199 17.566 19.000 -0.392 0.000 0.818 31 A HN 0.850 nan 8.150 nan 0.000 0.443 32 A N 0.078 122.765 122.820 -0.221 0.000 1.902 32 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 32 A C 2.063 179.482 177.584 -0.275 0.000 1.181 32 A CA 2.439 54.409 52.037 -0.113 0.000 0.623 32 A CB -0.446 18.585 19.000 0.051 0.000 0.818 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 K N -0.731 119.280 120.400 -0.648 0.000 2.032 33 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 33 K C 1.245 177.305 176.600 -0.899 0.000 1.048 33 K CA 1.971 57.425 56.287 -1.388 0.000 0.927 33 K CB -0.571 30.752 32.500 -1.963 0.000 0.712 33 K HN 0.365 nan 8.250 nan 0.000 0.441 34 F N 0.934 120.666 119.950 -0.363 0.000 2.664 34 F HA 0.179 4.706 4.527 -0.000 0.000 0.296 34 F C 2.023 177.760 175.800 -0.106 0.000 1.125 34 F CA 0.362 58.243 58.000 -0.199 0.000 1.444 34 F CB -0.046 38.868 39.000 -0.144 0.000 1.114 34 F HN 0.053 nan 8.300 nan 0.000 0.576 35 E N -0.073 120.156 120.200 0.048 0.000 2.051 35 E HA -0.075 4.274 4.350 -0.000 0.000 0.189 35 E C 1.924 178.548 176.600 0.040 0.000 0.979 35 E CA 1.719 58.170 56.400 0.084 0.000 0.803 35 E CB -0.343 29.422 29.700 0.109 0.000 0.761 35 E HN 0.386 nan 8.360 nan 0.000 0.451 36 S N -0.836 114.850 115.700 -0.024 0.000 2.787 36 S HA 0.107 4.577 4.470 -0.000 0.000 0.255 36 S C 0.468 175.039 174.600 -0.050 0.000 1.051 36 S CA 0.116 58.317 58.200 0.000 0.000 1.124 36 S CB 0.214 63.444 63.200 0.049 0.000 1.104 36 S HN 0.058 nan 8.310 nan 0.000 0.623 37 N N 1.280 119.854 118.700 -0.209 0.000 2.708 37 N HA -0.232 4.507 4.740 -0.000 0.000 0.249 37 N C -0.406 174.984 175.510 -0.200 0.000 1.097 37 N CA 0.964 53.797 53.050 -0.361 0.000 0.710 37 N CB -2.219 36.179 38.487 -0.149 0.000 1.032 37 N HN 0.580 nan 8.380 nan 0.000 0.551 38 F N -3.933 116.001 119.950 -0.027 0.000 2.840 38 F HA -0.254 4.273 4.527 -0.001 0.000 0.310 38 F C 0.781 176.657 175.800 0.126 0.000 0.688 38 F CA 0.632 58.651 58.000 0.032 0.000 1.286 38 F CB -2.127 36.919 39.000 0.077 0.000 1.612 38 F HN 0.409 nan 8.300 nan 0.000 0.335 39 N N 1.151 119.991 118.700 0.234 0.000 2.439 39 N HA 0.261 5.000 4.740 -0.000 0.000 0.249 39 N C 1.223 176.835 175.510 0.170 0.000 1.003 39 N CA 0.718 53.879 53.050 0.186 0.000 0.942 39 N CB 1.236 39.790 38.487 0.112 0.000 1.115 39 N HN 0.234 nan 8.380 nan 0.000 0.505 40 T N 0.904 115.581 114.554 0.204 0.000 2.929 40 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 40 T C 0.999 175.776 174.700 0.129 0.000 1.085 40 T CA 1.245 63.449 62.100 0.173 0.000 1.125 40 T CB -0.069 68.919 68.868 0.199 0.000 0.874 40 T HN 0.590 nan 8.240 nan 0.000 0.494 41 Q N 0.785 120.651 119.800 0.110 0.000 2.360 41 Q HA 0.457 4.797 4.340 -0.000 0.000 0.202 41 Q C 0.846 176.897 176.000 0.084 0.000 0.915 41 Q CA -0.149 55.712 55.803 0.096 0.000 0.943 41 Q CB 0.142 28.925 28.738 0.074 0.000 1.064 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 2.037 124.903 122.820 0.077 0.000 2.548 42 A HA 0.202 4.522 4.320 -0.000 0.000 0.247 42 A C 0.442 178.034 177.584 0.014 0.000 1.067 42 A CA 0.449 52.513 52.037 0.046 0.000 0.757 42 A CB -0.020 19.010 19.000 0.051 0.000 0.996 42 A HN 0.239 nan 8.150 nan 0.000 0.504 43 T N 0.459 114.988 114.554 -0.043 0.000 2.909 43 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 43 T C -0.833 173.778 174.700 -0.149 0.000 1.073 43 T CA -0.959 61.034 62.100 -0.179 0.000 0.999 43 T CB 1.415 70.155 68.868 -0.212 0.000 1.098 43 T HN 0.614 nan 8.240 nan 0.000 0.477 44 N N 0.298 118.878 118.700 -0.199 0.000 2.425 44 N HA 0.493 5.233 4.740 -0.000 0.000 0.289 44 N C -1.294 174.142 175.510 -0.124 0.000 1.074 44 N CA -0.827 52.158 53.050 -0.110 0.000 0.905 44 N CB 2.098 40.555 38.487 -0.050 0.000 1.586 44 N HN 0.555 nan 8.380 nan 0.000 0.490 45 R N 1.363 121.811 120.500 -0.086 0.000 2.438 45 R HA 0.295 4.635 4.340 -0.000 0.000 0.287 45 R C -0.706 175.574 176.300 -0.033 0.000 1.077 45 R CA -0.035 56.027 56.100 -0.064 0.000 1.034 45 R CB 0.113 30.389 30.300 -0.041 0.000 0.993 45 R HN 0.585 nan 8.270 nan 0.000 0.459 46 N N 0.226 118.914 118.700 -0.021 0.000 2.508 46 N HA 0.095 4.835 4.740 -0.000 0.000 0.285 46 N C 0.688 176.196 175.510 -0.004 0.000 1.144 46 N CA -0.052 52.996 53.050 -0.002 0.000 0.978 46 N CB 1.393 39.887 38.487 0.012 0.000 1.180 46 N HN 0.741 nan 8.380 nan 0.000 0.484 47 T N -2.128 112.427 114.554 0.001 0.000 2.721 47 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 47 T C 1.054 175.750 174.700 -0.007 0.000 1.038 47 T CA 1.685 63.785 62.100 -0.001 0.000 1.145 47 T CB -0.405 68.465 68.868 0.004 0.000 0.858 47 T HN 0.715 nan 8.240 nan 0.000 0.459 48 D N 0.899 121.293 120.400 -0.009 0.000 2.328 48 D HA 0.269 4.909 4.640 -0.000 0.000 0.226 48 D C 1.627 177.907 176.300 -0.032 0.000 1.066 48 D CA 0.546 54.533 54.000 -0.021 0.000 0.861 48 D CB -0.685 40.099 40.800 -0.026 0.000 0.912 48 D HN 0.666 nan 8.370 nan 0.000 0.521 49 G N 0.011 108.797 108.800 -0.023 0.000 2.195 49 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 49 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 49 G C 0.498 175.387 174.900 -0.019 0.000 0.984 49 G CA 0.390 45.477 45.100 -0.022 0.000 0.633 49 G HN 0.811 nan 8.290 nan 0.000 0.525 50 S N -0.410 115.275 115.700 -0.025 0.000 2.634 50 S HA 0.742 5.212 4.470 -0.000 0.000 0.261 50 S C 0.022 174.630 174.600 0.013 0.000 1.271 50 S CA 0.710 58.907 58.200 -0.005 0.000 0.985 50 S CB 1.982 65.166 63.200 -0.027 0.000 0.968 50 S HN 0.721 nan 8.310 nan 0.000 0.568 51 T N 1.116 115.703 114.554 0.055 0.000 2.909 51 T HA 0.492 4.841 4.350 -0.000 0.000 0.299 51 T C -1.649 172.997 174.700 -0.091 0.000 1.073 51 T CA -0.686 61.355 62.100 -0.099 0.000 0.999 51 T CB 1.501 70.220 68.868 -0.249 0.000 1.098 51 T HN 0.619 nan 8.240 nan 0.000 0.477 52 D N 1.232 121.515 120.400 -0.196 0.000 2.168 52 D HA 0.469 5.109 4.640 -0.000 0.000 0.246 52 D C -1.012 175.134 176.300 -0.258 0.000 1.050 52 D CA 0.000 53.973 54.000 -0.045 0.000 0.857 52 D CB 0.990 41.811 40.800 0.035 0.000 1.169 52 D HN 0.401 nan 8.370 nan 0.000 0.453 53 Y N 0.336 120.702 120.300 0.110 0.000 2.391 53 Y HA 0.534 5.084 4.550 -0.000 0.000 0.341 53 Y C 1.008 176.966 175.900 0.096 0.000 0.965 53 Y CA -0.372 57.783 58.100 0.092 0.000 1.067 53 Y CB 2.172 40.682 38.460 0.084 0.000 1.199 53 Y HN 0.638 nan 8.280 nan 0.000 0.450 54 G N 1.788 110.713 108.800 0.209 0.000 2.660 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.247 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.247 54 G C 0.400 175.375 174.900 0.125 0.000 1.328 54 G CA -0.216 44.983 45.100 0.165 0.000 0.884 54 G HN 0.809 nan 8.290 nan 0.000 0.531 55 I N -0.322 120.304 120.570 0.093 0.000 2.454 55 I HA 0.049 4.219 4.170 -0.000 0.000 0.254 55 I C 1.974 178.117 176.117 0.045 0.000 1.156 55 I CA 1.604 62.941 61.300 0.062 0.000 1.433 55 I CB -0.112 37.887 38.000 -0.002 0.000 1.082 55 I HN 0.379 nan 8.210 nan 0.000 0.432 56 L N 0.162 121.435 121.223 0.084 0.000 2.959 56 L HA 0.220 4.559 4.340 -0.000 0.000 0.259 56 L C 0.118 177.210 176.870 0.369 0.000 1.185 56 L CA -0.155 54.772 54.840 0.145 0.000 0.998 56 L CB 0.260 42.376 42.059 0.096 0.000 1.337 56 L HN 0.146 nan 8.230 nan 0.000 0.555 57 Q N 0.869 120.820 119.800 0.252 0.000 2.451 57 Q HA -0.184 4.156 4.340 -0.000 0.000 0.305 57 Q C -0.102 176.064 176.000 0.276 0.000 1.345 57 Q CA 0.904 56.849 55.803 0.237 0.000 0.854 57 Q CB -1.747 27.119 28.738 0.214 0.000 1.162 57 Q HN 0.495 nan 8.270 nan 0.000 0.440 58 I N 1.112 121.859 120.570 0.295 0.000 2.556 58 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 58 I C 1.279 177.622 176.117 0.377 0.000 1.114 58 I CA 0.235 61.697 61.300 0.269 0.000 1.418 58 I CB 0.397 38.528 38.000 0.217 0.000 1.394 58 I HN 0.117 nan 8.210 nan 0.000 0.552 59 N N 3.851 122.822 118.700 0.452 0.000 2.479 59 N HA 0.055 4.795 4.740 -0.000 0.000 0.285 59 N C 0.904 176.641 175.510 0.377 0.000 1.075 59 N CA -0.166 53.126 53.050 0.403 0.000 0.967 59 N CB 1.440 40.148 38.487 0.369 0.000 1.137 59 N HN 0.686 nan 8.380 nan 0.000 0.472 60 S N 2.980 118.850 115.700 0.284 0.000 2.515 60 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 60 S C 1.717 176.283 174.600 -0.057 0.000 0.987 60 S CA 0.202 58.494 58.200 0.153 0.000 0.936 60 S CB 0.051 63.376 63.200 0.209 0.000 0.766 60 S HN 0.607 nan 8.310 nan 0.000 0.528 61 R N 0.771 121.186 120.500 -0.141 0.000 2.105 61 R HA -0.045 4.295 4.340 -0.000 0.000 0.239 61 R C 1.005 176.754 176.300 -0.918 0.000 1.135 61 R CA 1.895 57.673 56.100 -0.537 0.000 0.967 61 R CB -0.619 29.336 30.300 -0.575 0.000 0.861 61 R HN 0.690 nan 8.270 nan 0.000 0.442 62 W N -3.718 117.351 121.300 -0.385 0.000 3.283 62 W HA 0.258 4.917 4.660 -0.000 0.000 0.235 62 W C 1.378 177.422 176.519 -0.792 0.000 1.123 62 W CA -0.578 56.274 57.345 -0.822 0.000 1.534 62 W CB -0.290 28.216 29.460 -1.590 0.000 0.839 62 W HN -0.026 nan 8.180 nan 0.000 0.734 63 W N 0.060 121.478 121.300 0.197 0.000 2.842 63 W HA 0.268 4.928 4.660 -0.001 0.000 0.267 63 W C 0.746 177.295 176.519 0.050 0.000 1.219 63 W CA 0.087 57.505 57.345 0.120 0.000 1.458 63 W CB -0.062 29.460 29.460 0.103 0.000 1.006 63 W HN -0.304 nan 8.180 nan 0.000 0.603 64 c N -0.701 118.012 118.600 0.188 0.000 3.171 64 c HA 0.663 5.233 4.570 -0.000 0.000 0.308 64 c C -0.612 173.464 174.090 -0.023 0.000 1.334 64 c CA -1.367 54.999 56.329 0.062 0.000 1.473 64 c CB 0.956 43.471 42.510 0.008 0.000 1.866 64 c HN 0.164 nan 8.230 nan 0.000 0.465 65 N N 0.864 119.527 118.700 -0.060 0.000 2.422 65 N HA 0.466 5.205 4.740 -0.000 0.000 0.266 65 N C 0.107 175.548 175.510 -0.114 0.000 1.007 65 N CA -0.059 52.947 53.050 -0.072 0.000 0.941 65 N CB 0.981 39.437 38.487 -0.053 0.000 1.115 65 N HN 0.851 nan 8.380 nan 0.000 0.492 66 D N 2.181 122.529 120.400 -0.087 0.000 2.469 66 D HA 0.192 4.832 4.640 -0.000 0.000 0.215 66 D C 1.075 177.364 176.300 -0.018 0.000 1.154 66 D CA 0.115 54.070 54.000 -0.074 0.000 0.832 66 D CB -0.347 40.449 40.800 -0.007 0.000 1.008 66 D HN 0.682 nan 8.370 nan 0.000 0.506 67 G N 2.051 110.835 108.800 -0.027 0.000 2.168 67 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.263 67 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.263 67 G C 0.821 175.714 174.900 -0.011 0.000 0.977 67 G CA 0.574 45.662 45.100 -0.020 0.000 0.659 67 G HN 0.674 nan 8.290 nan 0.000 0.533 68 R N -1.218 119.282 120.500 -0.001 0.000 2.615 68 R HA 0.398 4.738 4.340 -0.000 0.000 0.448 68 R C -0.375 175.920 176.300 -0.009 0.000 1.009 68 R CA 0.214 56.314 56.100 0.001 0.000 1.111 68 R CB -0.053 30.260 30.300 0.021 0.000 1.461 68 R HN 0.142 nan 8.270 nan 0.000 0.587 69 T N 2.716 117.252 114.554 -0.030 0.000 3.250 69 T HA 0.336 4.686 4.350 -0.000 0.000 0.391 69 T C -2.649 171.994 174.700 -0.094 0.000 1.502 69 T CA -1.543 60.521 62.100 -0.059 0.000 1.320 69 T CB 1.479 70.307 68.868 -0.067 0.000 1.102 69 T HN 0.018 nan 8.240 nan 0.000 0.610 70 P HA 0.197 nan 4.420 nan 0.000 0.262 70 P C 1.177 178.401 177.300 -0.126 0.000 1.182 70 P CA 1.109 64.157 63.100 -0.087 0.000 0.761 70 P CB 0.306 31.966 31.700 -0.067 0.000 0.795 71 G N 1.814 110.538 108.800 -0.127 0.000 2.179 71 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.260 71 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.260 71 G C 0.424 175.184 174.900 -0.234 0.000 0.977 71 G CA 0.314 45.322 45.100 -0.154 0.000 0.641 71 G HN 0.806 nan 8.290 nan 0.000 0.533 72 S N 0.060 115.614 115.700 -0.242 0.000 2.600 72 S HA 0.736 5.205 4.470 -0.000 0.000 0.265 72 S C 0.742 175.184 174.600 -0.262 0.000 1.325 72 S CA -0.293 57.706 58.200 -0.334 0.000 1.002 72 S CB 1.671 64.711 63.200 -0.266 0.000 0.921 72 S HN 0.528 nan 8.310 nan 0.000 0.554 73 R N 0.746 121.062 120.500 -0.306 0.000 2.705 73 R HA 0.453 4.793 4.340 -0.000 0.000 0.246 73 R C -0.513 175.707 176.300 -0.135 0.000 1.142 73 R CA -0.752 55.244 56.100 -0.173 0.000 1.114 73 R CB 0.159 30.389 30.300 -0.117 0.000 1.256 73 R HN 0.807 nan 8.270 nan 0.000 0.536 74 N N 0.927 119.586 118.700 -0.068 0.000 2.673 74 N HA 0.127 4.866 4.740 -0.000 0.000 0.265 74 N C 0.153 175.687 175.510 0.040 0.000 1.709 74 N CA 0.002 53.046 53.050 -0.010 0.000 0.792 74 N CB 0.106 38.585 38.487 -0.015 0.000 1.286 74 N HN 0.514 nan 8.380 nan 0.000 0.506 75 L N -0.610 120.647 121.223 0.058 0.000 2.291 75 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 75 L C 1.339 178.351 176.870 0.237 0.000 1.120 75 L CA 0.769 55.684 54.840 0.126 0.000 0.799 75 L CB -0.080 42.010 42.059 0.052 0.000 0.925 75 L HN 0.435 nan 8.230 nan 0.000 0.446 76 c N -0.142 118.627 118.600 0.282 0.000 2.626 76 c HA 0.105 4.674 4.570 -0.000 0.000 0.266 76 c C 1.030 175.183 174.090 0.106 0.000 1.317 76 c CA -0.654 55.795 56.329 0.201 0.000 1.716 76 c CB -1.546 41.087 42.510 0.204 0.000 1.819 76 c HN 0.573 nan 8.230 nan 0.000 0.578 77 N N 1.835 120.586 118.700 0.085 0.000 2.688 77 N HA -0.185 4.555 4.740 -0.000 0.000 0.258 77 N C -0.619 174.908 175.510 0.027 0.000 1.016 77 N CA 1.414 54.490 53.050 0.044 0.000 0.747 77 N CB -1.089 37.421 38.487 0.038 0.000 0.895 77 N HN 0.746 nan 8.380 nan 0.000 0.543 78 I N -4.011 116.572 120.570 0.022 0.000 2.894 78 I HA 0.623 4.793 4.170 -0.000 0.000 0.302 78 I C -2.784 173.314 176.117 -0.031 0.000 1.188 78 I CA -2.382 58.917 61.300 -0.002 0.000 1.014 78 I CB 2.766 40.767 38.000 0.002 0.000 1.242 78 I HN -0.282 nan 8.210 nan 0.000 0.430 79 P HA 0.143 nan 4.420 nan 0.000 0.271 79 P C 0.512 177.715 177.300 -0.163 0.000 1.216 79 P CA -0.191 62.852 63.100 -0.096 0.000 0.776 79 P CB 1.062 32.715 31.700 -0.077 0.000 0.881 80 c N 1.594 120.009 118.600 -0.308 0.000 2.411 80 c HA -0.151 4.419 4.570 -0.000 0.000 0.279 80 c C 2.977 176.788 174.090 -0.464 0.000 1.288 80 c CA 1.841 57.812 56.329 -0.596 0.000 1.764 80 c CB -1.893 39.744 42.510 -1.455 0.000 1.974 80 c HN 0.726 nan 8.230 nan 0.000 0.498 81 S N 2.134 117.658 115.700 -0.293 0.000 2.402 81 S HA -0.206 4.263 4.470 -0.000 0.000 0.233 81 S C 1.904 176.479 174.600 -0.042 0.000 1.030 81 S CA 1.586 59.727 58.200 -0.099 0.000 1.003 81 S CB -0.580 62.592 63.200 -0.048 0.000 0.813 81 S HN 0.677 nan 8.310 nan 0.000 0.477 82 A N 1.370 124.156 122.820 -0.057 0.000 2.125 82 A HA 0.244 4.564 4.320 -0.000 0.000 0.219 82 A C 2.107 179.687 177.584 -0.007 0.000 1.156 82 A CA 1.028 53.050 52.037 -0.024 0.000 0.671 82 A CB -0.694 18.290 19.000 -0.027 0.000 0.794 82 A HN 0.605 nan 8.150 nan 0.000 0.459 83 L N -0.864 120.357 121.223 -0.004 0.000 2.599 83 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 83 L C 1.139 178.064 176.870 0.092 0.000 1.141 83 L CA 0.153 55.021 54.840 0.046 0.000 0.877 83 L CB -0.062 42.049 42.059 0.086 0.000 1.009 83 L HN 0.346 nan 8.230 nan 0.000 0.447 84 L N -1.610 119.666 121.223 0.088 0.000 2.728 84 L HA 0.176 4.515 4.340 -0.000 0.000 0.238 84 L C 1.185 178.104 176.870 0.081 0.000 1.143 84 L CA -0.169 54.738 54.840 0.111 0.000 0.937 84 L CB 0.356 42.496 42.059 0.135 0.000 1.225 84 L HN 0.063 nan 8.230 nan 0.000 0.507 85 S N 0.051 115.785 115.700 0.057 0.000 2.568 85 S HA -0.003 4.467 4.470 -0.000 0.000 0.282 85 S C 1.565 176.209 174.600 0.072 0.000 1.338 85 S CA 0.175 58.403 58.200 0.047 0.000 1.045 85 S CB 1.085 64.300 63.200 0.025 0.000 0.873 85 S HN 0.411 nan 8.310 nan 0.000 0.516 86 S N 2.161 117.897 115.700 0.060 0.000 2.423 86 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 86 S C 0.561 175.239 174.600 0.131 0.000 1.014 86 S CA 0.570 58.814 58.200 0.072 0.000 0.965 86 S CB -0.399 62.800 63.200 -0.003 0.000 0.785 86 S HN 0.829 nan 8.310 nan 0.000 0.495 87 D N 1.929 122.377 120.400 0.079 0.000 2.317 87 D HA 0.158 4.798 4.640 -0.000 0.000 0.252 87 D C 1.024 177.312 176.300 -0.020 0.000 1.174 87 D CA -0.543 53.496 54.000 0.065 0.000 0.866 87 D CB 0.863 41.691 40.800 0.047 0.000 1.127 87 D HN 0.455 nan 8.370 nan 0.000 0.467 88 I N 0.922 121.409 120.570 -0.139 0.000 3.684 88 I HA -0.006 4.163 4.170 -0.000 0.000 0.304 88 I C 1.228 177.087 176.117 -0.430 0.000 1.278 88 I CA -0.255 60.878 61.300 -0.278 0.000 1.272 88 I CB -0.143 37.631 38.000 -0.377 0.000 1.029 88 I HN 0.102 nan 8.210 nan 0.000 0.458 89 T N 2.069 116.347 114.554 -0.460 0.000 2.624 89 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 89 T C 2.166 176.755 174.700 -0.186 0.000 1.041 89 T CA 2.290 64.191 62.100 -0.332 0.000 1.159 89 T CB -0.343 68.500 68.868 -0.041 0.000 0.863 89 T HN 0.650 nan 8.240 nan 0.000 0.434 90 A N 1.170 123.920 122.820 -0.118 0.000 1.877 90 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 90 A C 2.653 180.183 177.584 -0.090 0.000 1.186 90 A CA 2.091 54.083 52.037 -0.075 0.000 0.620 90 A CB -0.966 18.011 19.000 -0.039 0.000 0.822 90 A HN 0.445 nan 8.150 nan 0.000 0.443 91 S N -0.604 115.032 115.700 -0.106 0.000 2.382 91 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 91 S C 1.897 176.395 174.600 -0.169 0.000 1.027 91 S CA 1.414 59.557 58.200 -0.094 0.000 0.991 91 S CB -0.405 62.746 63.200 -0.083 0.000 0.823 91 S HN 0.346 nan 8.310 nan 0.000 0.469 92 V N 2.723 122.476 119.914 -0.267 0.000 2.307 92 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 92 V C 2.104 177.996 176.094 -0.337 0.000 1.045 92 V CA 1.567 63.646 62.300 -0.369 0.000 1.024 92 V CB -0.770 30.813 31.823 -0.400 0.000 0.651 92 V HN 0.404 nan 8.190 nan 0.000 0.449 93 N N -0.560 118.001 118.700 -0.231 0.000 2.120 93 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 93 N C 1.832 177.247 175.510 -0.157 0.000 1.024 93 N CA 1.750 54.689 53.050 -0.186 0.000 0.852 93 N CB -0.897 37.531 38.487 -0.099 0.000 1.003 93 N HN 0.554 nan 8.380 nan 0.000 0.424 94 c N 0.789 119.318 118.600 -0.118 0.000 2.446 94 c HA 0.164 4.734 4.570 -0.000 0.000 0.277 94 c C 2.743 176.735 174.090 -0.164 0.000 1.275 94 c CA 0.943 57.219 56.329 -0.088 0.000 1.727 94 c CB -1.226 41.273 42.510 -0.018 0.000 2.010 94 c HN 0.470 nan 8.230 nan 0.000 0.486 95 A N 0.357 123.106 122.820 -0.118 0.000 1.940 95 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 95 A C 2.186 179.745 177.584 -0.042 0.000 1.176 95 A CA 1.902 53.970 52.037 0.051 0.000 0.631 95 A CB -0.586 18.384 19.000 -0.050 0.000 0.814 95 A HN 0.772 nan 8.150 nan 0.000 0.446 96 K N -0.149 120.060 120.400 -0.317 0.000 2.032 96 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 96 K C 2.075 178.661 176.600 -0.023 0.000 1.048 96 K CA 1.734 57.765 56.287 -0.426 0.000 0.927 96 K CB -0.189 31.829 32.500 -0.804 0.000 0.712 96 K HN 0.459 nan 8.250 nan 0.000 0.441 97 K N 0.635 120.986 120.400 -0.081 0.000 2.057 97 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 97 K C 2.153 178.653 176.600 -0.168 0.000 1.049 97 K CA 1.281 57.551 56.287 -0.029 0.000 0.931 97 K CB -0.173 32.335 32.500 0.014 0.000 0.714 97 K HN 0.114 nan 8.250 nan 0.000 0.440 98 I N 0.467 120.744 120.570 -0.489 0.000 2.202 98 I HA -0.227 3.942 4.170 -0.000 0.000 0.242 98 I C 2.309 178.223 176.117 -0.337 0.000 1.091 98 I CA 0.861 61.620 61.300 -0.901 0.000 1.368 98 I CB -0.169 37.040 38.000 -1.318 0.000 1.058 98 I HN -0.029 nan 8.210 nan 0.000 0.410 99 V N -0.233 119.699 119.914 0.031 0.000 3.141 99 V HA -0.132 3.987 4.120 -0.000 0.000 0.265 99 V C 1.981 178.177 176.094 0.169 0.000 1.126 99 V CA 1.738 64.153 62.300 0.192 0.000 1.141 99 V CB -0.117 32.012 31.823 0.510 0.000 0.743 99 V HN 0.363 nan 8.190 nan 0.000 0.492 100 S N -0.423 115.371 115.700 0.157 0.000 2.593 100 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 100 S C 1.372 176.022 174.600 0.083 0.000 0.966 100 S CA 0.644 58.927 58.200 0.138 0.000 0.914 100 S CB -0.065 63.238 63.200 0.172 0.000 0.776 100 S HN 0.724 nan 8.310 nan 0.000 0.523 101 D N 1.076 121.507 120.400 0.051 0.000 2.371 101 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 101 D C 1.485 177.801 176.300 0.027 0.000 0.986 101 D CA 1.100 55.141 54.000 0.068 0.000 0.899 101 D CB -0.154 40.714 40.800 0.112 0.000 0.902 101 D HN 0.449 nan 8.370 nan 0.000 0.530 102 G N -0.278 108.538 108.800 0.026 0.000 2.380 102 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.197 102 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.197 102 G C 0.916 175.829 174.900 0.022 0.000 1.001 102 G CA 0.018 45.131 45.100 0.022 0.000 0.668 102 G HN 0.274 nan 8.290 nan 0.000 0.483 103 N N 1.701 120.404 118.700 0.004 0.000 2.214 103 N HA 0.385 5.125 4.740 -0.000 0.000 0.214 103 N C 1.504 177.032 175.510 0.030 0.000 1.132 103 N CA 1.330 54.391 53.050 0.019 0.000 0.856 103 N CB 0.933 39.418 38.487 -0.004 0.000 1.020 103 N HN 1.301 nan 8.380 nan 0.000 0.509 104 G N 1.927 110.746 108.800 0.032 0.000 2.564 104 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.273 104 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.273 104 G C 0.780 175.533 174.900 -0.246 0.000 1.242 104 G CA 0.278 45.396 45.100 0.030 0.000 0.951 104 G HN 0.250 nan 8.290 nan 0.000 0.564 105 M N 1.517 120.642 119.600 -0.792 0.000 2.659 105 M HA 0.030 4.510 4.480 -0.000 0.000 0.243 105 M C 2.014 178.130 176.300 -0.305 0.000 1.111 105 M CA 0.520 55.229 55.300 -0.984 0.000 1.070 105 M CB -0.379 30.603 32.600 -2.697 0.000 1.525 105 M HN 0.487 nan 8.290 nan 0.000 0.517 106 N N 1.275 119.971 118.700 -0.006 0.000 2.430 106 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 106 N C 1.663 177.243 175.510 0.117 0.000 1.032 106 N CA 1.199 54.414 53.050 0.275 0.000 0.893 106 N CB -0.090 38.537 38.487 0.234 0.000 0.957 106 N HN 0.378 nan 8.380 nan 0.000 0.442 107 A N 0.576 123.348 122.820 -0.079 0.000 2.024 107 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 107 A C 0.740 178.117 177.584 -0.346 0.000 1.164 107 A CA 0.675 52.523 52.037 -0.314 0.000 0.643 107 A CB -0.293 18.297 19.000 -0.683 0.000 0.806 107 A HN 0.316 nan 8.150 nan 0.000 0.451 108 W N 0.379 121.670 121.300 -0.015 0.000 2.317 108 W HA 0.376 5.036 4.660 -0.001 0.000 0.327 108 W C 0.769 177.374 176.519 0.144 0.000 1.036 108 W CA -0.961 56.416 57.345 0.054 0.000 1.419 108 W CB 0.718 30.187 29.460 0.014 0.000 1.253 108 W HN 0.002 nan 8.180 nan 0.000 0.392 109 V N 3.888 123.953 119.914 0.251 0.000 2.278 109 V HA -0.382 3.738 4.120 -0.000 0.000 0.251 109 V C 2.346 178.553 176.094 0.188 0.000 1.062 109 V CA 2.928 65.338 62.300 0.184 0.000 1.038 109 V CB -1.011 30.883 31.823 0.118 0.000 0.646 109 V HN 0.680 nan 8.190 nan 0.000 0.447 110 A N -1.385 121.563 122.820 0.213 0.000 1.933 110 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 110 A C 1.946 179.631 177.584 0.168 0.000 1.175 110 A CA 2.015 54.143 52.037 0.152 0.000 0.628 110 A CB -0.924 18.190 19.000 0.190 0.000 0.814 110 A HN 0.776 nan 8.150 nan 0.000 0.444 111 W N 0.543 121.900 121.300 0.095 0.000 2.358 111 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 111 W C 2.408 178.944 176.519 0.029 0.000 1.208 111 W CA 2.015 59.377 57.345 0.028 0.000 1.274 111 W CB -0.163 29.268 29.460 -0.049 0.000 1.138 111 W HN 0.288 nan 8.180 nan 0.000 0.515 112 R N 0.195 120.814 120.500 0.199 0.000 2.081 112 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 112 R C 1.724 177.897 176.300 -0.211 0.000 1.131 112 R CA 1.897 57.957 56.100 -0.066 0.000 0.960 112 R CB -0.588 29.802 30.300 0.151 0.000 0.856 112 R HN 0.173 nan 8.270 nan 0.000 0.436 113 N N 0.012 118.645 118.700 -0.111 0.000 2.416 113 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 113 N C 0.967 176.356 175.510 -0.201 0.000 1.036 113 N CA 0.886 53.857 53.050 -0.130 0.000 0.901 113 N CB 0.257 38.694 38.487 -0.083 0.000 0.976 113 N HN 0.292 nan 8.380 nan 0.000 0.444 114 R N -1.743 118.613 120.500 -0.241 0.000 2.469 114 R HA 0.336 4.676 4.340 -0.000 0.000 0.250 114 R C 0.858 177.056 176.300 -0.171 0.000 0.909 114 R CA 0.031 55.950 56.100 -0.302 0.000 1.050 114 R CB 0.572 30.497 30.300 -0.626 0.000 1.256 114 R HN 0.112 nan 8.270 nan 0.000 0.550 115 c N 0.219 118.631 118.600 -0.313 0.000 2.683 115 c HA 0.192 4.762 4.570 -0.000 0.000 0.491 115 c C 0.882 174.630 174.090 -0.570 0.000 1.342 115 c CA -0.491 55.647 56.329 -0.318 0.000 2.476 115 c CB 0.233 42.502 42.510 -0.401 0.000 3.150 115 c HN 0.251 nan 8.230 nan 0.000 0.551 116 K N 1.223 120.935 120.400 -1.146 0.000 2.491 116 K HA 0.306 4.626 4.320 -0.000 0.000 0.279 116 K C 1.204 177.565 176.600 -0.398 0.000 1.026 116 K CA 1.369 57.028 56.287 -1.047 0.000 1.070 116 K CB -0.148 31.638 32.500 -1.192 0.000 0.887 116 K HN 0.651 nan 8.250 nan 0.000 0.481 117 G N 2.344 111.028 108.800 -0.194 0.000 2.234 117 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 117 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 117 G C 0.267 175.140 174.900 -0.046 0.000 0.987 117 G CA 0.657 45.706 45.100 -0.085 0.000 0.625 117 G HN 0.866 nan 8.290 nan 0.000 0.532 118 T N -1.549 112.978 114.554 -0.045 0.000 2.816 118 T HA 0.484 4.834 4.350 -0.000 0.000 0.282 118 T C 0.164 174.902 174.700 0.063 0.000 0.993 118 T CA 0.410 62.520 62.100 0.018 0.000 0.994 118 T CB 1.651 70.555 68.868 0.060 0.000 1.025 118 T HN 0.170 nan 8.240 nan 0.000 0.529 119 D N 1.148 121.586 120.400 0.063 0.000 2.541 119 D HA 0.074 4.713 4.640 -0.000 0.000 0.231 119 D C 1.501 177.877 176.300 0.125 0.000 1.163 119 D CA -0.315 53.723 54.000 0.064 0.000 1.077 119 D CB -0.507 40.302 40.800 0.015 0.000 1.110 119 D HN 0.512 nan 8.370 nan 0.000 0.499 120 V N 1.181 121.219 119.914 0.206 0.000 2.970 120 V HA -0.114 4.006 4.120 -0.000 0.000 0.260 120 V C 2.019 178.311 176.094 0.329 0.000 1.100 120 V CA 0.731 63.267 62.300 0.393 0.000 1.122 120 V CB -0.344 31.680 31.823 0.336 0.000 0.721 120 V HN 0.402 nan 8.190 nan 0.000 0.483 121 Q N 1.422 121.324 119.800 0.171 0.000 2.226 121 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 121 Q C 2.198 178.238 176.000 0.066 0.000 0.975 121 Q CA 1.969 57.846 55.803 0.123 0.000 0.866 121 Q CB -0.328 28.454 28.738 0.074 0.000 0.915 121 Q HN 0.733 nan 8.270 nan 0.000 0.440 122 A N -0.250 122.550 122.820 -0.033 0.000 1.986 122 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 122 A C 1.679 179.108 177.584 -0.258 0.000 1.171 122 A CA 1.328 53.243 52.037 -0.203 0.000 0.640 122 A CB -1.243 17.539 19.000 -0.363 0.000 0.811 122 A HN 0.583 nan 8.150 nan 0.000 0.451 123 W N 0.028 121.364 121.300 0.060 0.000 2.465 123 W HA 0.007 4.666 4.660 -0.001 0.000 0.268 123 W C 1.714 178.262 176.519 0.050 0.000 1.242 123 W CA 0.988 58.374 57.345 0.068 0.000 1.248 123 W CB -0.158 29.352 29.460 0.084 0.000 1.118 123 W HN 0.527 nan 8.180 nan 0.000 0.587 124 I N -0.414 120.282 120.570 0.209 0.000 4.025 124 I HA 0.337 4.506 4.170 -0.000 0.000 0.336 124 I C 0.703 176.861 176.117 0.068 0.000 1.390 124 I CA -0.765 60.615 61.300 0.134 0.000 1.099 124 I CB -0.413 37.665 38.000 0.130 0.000 1.049 124 I HN -0.279 nan 8.210 nan 0.000 0.394 125 R N 1.651 122.172 120.500 0.034 0.000 2.538 125 R HA 0.476 4.816 4.340 -0.000 0.000 0.282 125 R C 1.040 177.344 176.300 0.007 0.000 1.009 125 R CA 0.756 56.858 56.100 0.004 0.000 1.063 125 R CB -0.154 30.124 30.300 -0.037 0.000 0.945 125 R HN 0.405 nan 8.270 nan 0.000 0.414 126 G N 1.359 110.164 108.800 0.008 0.000 2.234 126 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 126 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 126 G C 0.119 175.028 174.900 0.015 0.000 0.987 126 G CA 0.211 45.316 45.100 0.008 0.000 0.625 126 G HN 0.819 nan 8.290 nan 0.000 0.532 127 c N 1.178 119.793 118.600 0.023 0.000 2.632 127 c HA 0.550 5.120 4.570 -0.000 0.000 0.415 127 c C 1.241 175.343 174.090 0.021 0.000 1.332 127 c CA -0.594 55.750 56.329 0.024 0.000 1.874 127 c CB 0.414 42.944 42.510 0.032 0.000 2.596 127 c HN 0.570 nan 8.230 nan 0.000 0.590 128 R N 2.754 123.264 120.500 0.016 0.000 2.309 128 R HA 0.332 4.672 4.340 -0.000 0.000 0.331 128 R C -0.261 176.047 176.300 0.015 0.000 1.116 128 R CA -0.302 55.806 56.100 0.014 0.000 0.970 128 R CB -0.119 30.187 30.300 0.010 0.000 1.024 128 R HN 0.567 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502