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 2d4j_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 0.000 176.633 176.600 0.055 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 1 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 2 V N 4.886 124.815 119.914 0.025 0.000 2.333 2 V HA 0.407 4.528 4.120 0.002 0.000 0.274 2 V C -0.258 175.866 176.094 0.050 0.000 1.028 2 V CA -0.550 61.813 62.300 0.105 0.000 0.851 2 V CB 0.315 32.196 31.823 0.096 0.000 1.000 2 V HN 0.564 nan 8.190 nan 0.000 0.456 3 F N 2.704 122.672 119.950 0.030 0.000 2.418 3 F HA 0.525 5.054 4.527 0.002 0.000 0.341 3 F C 1.360 177.061 175.800 -0.165 0.000 1.120 3 F CA 0.565 58.519 58.000 -0.076 0.000 1.232 3 F CB 0.835 39.757 39.000 -0.131 0.000 1.175 3 F HN 0.559 nan 8.300 nan 0.000 0.569 4 G N 2.325 111.109 108.800 -0.027 0.000 2.527 4 G HA2 0.152 4.113 3.960 0.002 0.000 0.248 4 G HA3 0.152 4.113 3.960 0.002 0.000 0.248 4 G C 0.815 175.531 174.900 -0.307 0.000 1.231 4 G CA -0.535 44.495 45.100 -0.116 0.000 0.838 4 G HN 0.813 nan 8.290 nan 0.000 0.570 5 R N 0.430 120.696 120.500 -0.390 0.000 2.080 5 R HA -0.126 4.215 4.340 0.002 0.000 0.236 5 R C 2.313 178.495 176.300 -0.195 0.000 1.137 5 R CA 2.144 57.962 56.100 -0.469 0.000 0.943 5 R CB -0.559 29.696 30.300 -0.075 0.000 0.846 5 R HN 0.555 nan 8.270 nan 0.000 0.431 6 c N 0.535 119.091 118.600 -0.074 0.000 2.450 6 c HA 0.001 4.571 4.570 0.002 0.000 0.279 6 c C 2.500 176.583 174.090 -0.012 0.000 1.335 6 c CA 0.543 56.859 56.329 -0.021 0.000 1.749 6 c CB -0.691 41.820 42.510 0.001 0.000 1.963 6 c HN 0.650 nan 8.230 nan 0.000 0.501 7 E N 0.785 120.985 120.200 0.001 0.000 2.058 7 E HA -0.265 4.085 4.350 0.002 0.000 0.194 7 E C 2.044 178.716 176.600 0.120 0.000 0.997 7 E CA 1.318 57.765 56.400 0.080 0.000 0.801 7 E CB -0.194 29.568 29.700 0.104 0.000 0.746 7 E HN 0.511 nan 8.360 nan 0.000 0.450 8 L N 0.886 122.126 121.223 0.028 0.000 2.027 8 L HA -0.077 4.264 4.340 0.002 0.000 0.206 8 L C 2.355 179.142 176.870 -0.139 0.000 1.074 8 L CA 2.219 56.935 54.840 -0.208 0.000 0.745 8 L CB -0.807 41.011 42.059 -0.402 0.000 0.898 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 A N -0.375 122.399 122.820 -0.076 0.000 1.917 9 A HA -0.202 4.119 4.320 0.002 0.000 0.219 9 A C 2.462 180.037 177.584 -0.015 0.000 1.182 9 A CA 2.137 54.162 52.037 -0.019 0.000 0.633 9 A CB -1.281 17.735 19.000 0.026 0.000 0.819 9 A HN 0.602 nan 8.150 nan 0.000 0.448 10 A N -0.245 122.573 122.820 -0.004 0.000 1.908 10 A HA 0.124 4.445 4.320 0.002 0.000 0.218 10 A C 2.526 180.110 177.584 0.001 0.000 1.181 10 A CA 2.275 54.314 52.037 0.004 0.000 0.627 10 A CB -1.062 17.948 19.000 0.016 0.000 0.818 10 A HN 1.133 nan 8.150 nan 0.000 0.445 11 A N -0.718 122.106 122.820 0.006 0.000 1.933 11 A HA -0.104 4.217 4.320 0.002 0.000 0.218 11 A C 2.257 179.860 177.584 0.031 0.000 1.175 11 A CA 1.802 53.859 52.037 0.032 0.000 0.628 11 A CB -0.523 18.487 19.000 0.017 0.000 0.814 11 A HN 0.539 nan 8.150 nan 0.000 0.444 12 M N -0.943 118.616 119.600 -0.067 0.000 2.175 12 M HA -0.129 4.352 4.480 0.002 0.000 0.264 12 M C 2.260 178.504 176.300 -0.093 0.000 1.063 12 M CA 1.943 57.167 55.300 -0.126 0.000 1.119 12 M CB -0.246 32.247 32.600 -0.178 0.000 1.377 12 M HN 0.475 nan 8.290 nan 0.000 0.415 13 K N 0.477 120.847 120.400 -0.051 0.000 2.097 13 K HA -0.117 4.203 4.320 0.002 0.000 0.205 13 K C 2.015 178.583 176.600 -0.053 0.000 1.050 13 K CA 1.184 57.449 56.287 -0.038 0.000 0.938 13 K CB 0.034 32.528 32.500 -0.010 0.000 0.718 13 K HN 0.207 nan 8.250 nan 0.000 0.442 14 R N -0.415 120.046 120.500 -0.065 0.000 2.139 14 R HA -0.122 4.219 4.340 0.002 0.000 0.243 14 R C 1.415 177.560 176.300 -0.258 0.000 1.145 14 R CA 1.219 57.229 56.100 -0.150 0.000 0.976 14 R CB -0.228 29.968 30.300 -0.172 0.000 0.866 14 R HN 0.416 nan 8.270 nan 0.000 0.449 15 H N -1.033 117.964 119.070 -0.121 0.000 2.519 15 H HA 0.125 4.682 4.556 0.002 0.000 0.289 15 H C 0.921 176.134 175.328 -0.191 0.000 1.040 15 H CA 0.707 56.661 56.048 -0.157 0.000 1.165 15 H CB 0.761 30.402 29.762 -0.202 0.000 1.462 15 H HN 0.465 nan 8.280 nan 0.000 0.555 16 G N 1.332 110.089 108.800 -0.072 0.000 2.147 16 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 16 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 16 G C 1.074 175.924 174.900 -0.085 0.000 1.005 16 G CA 0.324 45.396 45.100 -0.047 0.000 0.713 16 G HN 0.438 nan 8.290 nan 0.000 0.515 17 L N 0.725 121.811 121.223 -0.228 0.000 2.395 17 L HA 0.119 4.460 4.340 0.002 0.000 0.218 17 L C 1.155 177.981 176.870 -0.074 0.000 1.130 17 L CA 0.621 55.209 54.840 -0.420 0.000 0.826 17 L CB -0.238 41.241 42.059 -0.966 0.000 0.941 17 L HN 0.494 nan 8.230 nan 0.000 0.451 18 D N 0.762 121.182 120.400 0.034 0.000 2.349 18 D HA -0.076 4.565 4.640 0.002 0.000 0.266 18 D C 0.063 176.481 176.300 0.196 0.000 1.293 18 D CA 0.169 54.258 54.000 0.148 0.000 0.926 18 D CB 0.175 41.031 40.800 0.092 0.000 1.090 18 D HN 0.304 nan 8.370 nan 0.000 0.502 19 N N -0.287 118.580 118.700 0.278 0.000 2.979 19 N HA -0.261 4.480 4.740 0.002 0.000 0.234 19 N C -0.601 175.066 175.510 0.261 0.000 0.938 19 N CA 0.186 53.374 53.050 0.229 0.000 0.961 19 N CB -1.698 36.864 38.487 0.124 0.000 1.089 19 N HN 0.575 nan 8.380 nan 0.000 0.576 20 Y N 2.595 123.043 120.300 0.247 0.000 2.632 20 Y HA 0.029 4.580 4.550 0.001 0.000 0.329 20 Y C 1.153 177.245 175.900 0.321 0.000 1.174 20 Y CA 0.470 58.699 58.100 0.214 0.000 1.469 20 Y CB 0.393 38.926 38.460 0.122 0.000 1.242 20 Y HN 0.009 nan 8.280 nan 0.000 0.540 21 R N 3.855 124.282 120.500 -0.121 0.000 3.758 21 R HA -0.212 4.129 4.340 0.002 0.000 0.299 21 R C 0.886 177.167 176.300 -0.032 0.000 1.182 21 R CA 1.048 57.145 56.100 -0.005 0.000 0.809 21 R CB -2.105 28.318 30.300 0.205 0.000 1.249 21 R HN 1.452 nan 8.270 nan 0.000 0.497 22 G N -1.567 107.192 108.800 -0.067 0.000 2.141 22 G HA2 -0.342 3.619 3.960 0.002 0.000 0.231 22 G HA3 -0.342 3.619 3.960 0.002 0.000 0.231 22 G C -0.421 174.262 174.900 -0.362 0.000 0.984 22 G CA 0.276 45.236 45.100 -0.233 0.000 0.660 22 G HN 0.312 nan 8.290 nan 0.000 0.525 23 Y N 2.146 122.519 120.300 0.121 0.000 2.402 23 Y HA 0.566 5.116 4.550 0.001 0.000 0.332 23 Y C 1.045 177.070 175.900 0.208 0.000 0.960 23 Y CA -0.562 57.577 58.100 0.066 0.000 1.228 23 Y CB 1.211 39.562 38.460 -0.182 0.000 1.120 23 Y HN 0.406 nan 8.280 nan 0.000 0.491 24 S N 2.014 117.869 115.700 0.258 0.000 2.569 24 S HA -0.047 4.424 4.470 0.002 0.000 0.274 24 S C 1.239 176.043 174.600 0.339 0.000 1.353 24 S CA -0.636 57.717 58.200 0.255 0.000 1.023 24 S CB 0.719 64.026 63.200 0.179 0.000 0.876 24 S HN 0.756 nan 8.310 nan 0.000 0.540 25 L N 2.937 124.350 121.223 0.316 0.000 2.043 25 L HA 0.059 4.400 4.340 0.002 0.000 0.212 25 L C 2.460 179.525 176.870 0.325 0.000 1.075 25 L CA 2.510 57.559 54.840 0.348 0.000 0.752 25 L CB -1.544 40.638 42.059 0.205 0.000 0.891 25 L HN 1.006 nan 8.230 nan 0.000 0.432 26 G N -0.932 108.029 108.800 0.268 0.000 2.462 26 G HA2 -0.306 3.655 3.960 0.002 0.000 0.220 26 G HA3 -0.306 3.655 3.960 0.002 0.000 0.220 26 G C 1.483 176.549 174.900 0.276 0.000 1.121 26 G CA 0.797 46.077 45.100 0.301 0.000 0.758 26 G HN 0.489 nan 8.290 nan 0.000 0.559 27 N N 0.234 119.054 118.700 0.200 0.000 2.120 27 N HA -0.122 4.619 4.740 0.002 0.000 0.188 27 N C 1.966 177.399 175.510 -0.128 0.000 1.024 27 N CA 1.297 54.404 53.050 0.096 0.000 0.852 27 N CB -0.284 38.153 38.487 -0.084 0.000 1.003 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 1.073 122.343 121.300 -0.050 0.000 2.418 28 W HA -0.014 4.647 4.660 0.002 0.000 0.292 28 W C 2.349 178.782 176.519 -0.144 0.000 1.213 28 W CA 0.032 57.255 57.345 -0.203 0.000 1.283 28 W CB -0.724 28.615 29.460 -0.201 0.000 1.119 28 W HN -0.192 nan 8.180 nan 0.000 0.542 29 V N -0.430 119.593 119.914 0.182 0.000 2.358 29 V HA -0.319 3.802 4.120 0.002 0.000 0.246 29 V C 2.191 178.274 176.094 -0.019 0.000 1.047 29 V CA 1.684 64.073 62.300 0.149 0.000 1.035 29 V CB -1.268 30.693 31.823 0.230 0.000 0.658 29 V HN 0.414 nan 8.190 nan 0.000 0.452 30 c N 0.556 119.059 118.600 -0.162 0.000 2.413 30 c HA -0.153 4.418 4.570 0.002 0.000 0.276 30 c C 3.120 177.052 174.090 -0.264 0.000 1.248 30 c CA 0.959 56.969 56.329 -0.532 0.000 1.742 30 c CB -1.239 41.078 42.510 -0.323 0.000 2.017 30 c HN 0.589 nan 8.230 nan 0.000 0.481 31 A N 0.419 123.182 122.820 -0.096 0.000 1.883 31 A HA -0.001 4.320 4.320 0.002 0.000 0.217 31 A C 2.489 179.968 177.584 -0.176 0.000 1.186 31 A CA 2.591 54.566 52.037 -0.103 0.000 0.624 31 A CB -1.284 17.513 19.000 -0.339 0.000 0.822 31 A HN 0.894 nan 8.150 nan 0.000 0.444 32 A N -0.387 122.325 122.820 -0.180 0.000 1.930 32 A HA -0.122 4.199 4.320 0.002 0.000 0.217 32 A C 2.049 179.381 177.584 -0.420 0.000 1.175 32 A CA 2.352 54.299 52.037 -0.150 0.000 0.627 32 A CB -0.407 18.621 19.000 0.048 0.000 0.815 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 K N -0.358 119.579 120.400 -0.772 0.000 2.032 33 K HA -0.103 4.218 4.320 0.002 0.000 0.209 33 K C 1.305 177.255 176.600 -1.084 0.000 1.048 33 K CA 2.051 57.451 56.287 -1.479 0.000 0.927 33 K CB -0.639 30.824 32.500 -1.730 0.000 0.712 33 K HN 0.448 nan 8.250 nan 0.000 0.441 34 F N 0.487 120.173 119.950 -0.440 0.000 2.664 34 F HA 0.124 4.652 4.527 0.002 0.000 0.296 34 F C 2.125 177.824 175.800 -0.169 0.000 1.125 34 F CA 0.099 57.934 58.000 -0.275 0.000 1.444 34 F CB 0.210 39.070 39.000 -0.234 0.000 1.114 34 F HN 0.028 nan 8.300 nan 0.000 0.576 35 E N 0.058 120.239 120.200 -0.033 0.000 2.046 35 E HA -0.107 4.243 4.350 0.002 0.000 0.190 35 E C 1.918 178.500 176.600 -0.030 0.000 0.982 35 E CA 1.724 58.132 56.400 0.014 0.000 0.800 35 E CB -0.239 29.492 29.700 0.051 0.000 0.756 35 E HN 0.379 nan 8.360 nan 0.000 0.449 36 S N -0.988 114.648 115.700 -0.107 0.000 2.817 36 S HA 0.089 4.560 4.470 0.002 0.000 0.262 36 S C 0.398 174.919 174.600 -0.131 0.000 1.051 36 S CA 0.154 58.310 58.200 -0.073 0.000 1.185 36 S CB 0.147 63.341 63.200 -0.010 0.000 1.152 36 S HN 0.074 nan 8.310 nan 0.000 0.653 37 N N 1.365 119.878 118.700 -0.312 0.000 2.727 37 N HA -0.233 4.508 4.740 0.002 0.000 0.249 37 N C -0.460 174.919 175.510 -0.219 0.000 1.048 37 N CA 0.917 53.719 53.050 -0.414 0.000 0.714 37 N CB -2.337 36.031 38.487 -0.198 0.000 0.959 37 N HN 0.619 nan 8.380 nan 0.000 0.544 38 F N -4.102 115.816 119.950 -0.054 0.000 2.953 38 F HA -0.273 4.255 4.527 0.002 0.000 0.292 38 F C 0.770 176.621 175.800 0.086 0.000 0.747 38 F CA 0.693 58.700 58.000 0.013 0.000 1.222 38 F CB -2.106 36.925 39.000 0.051 0.000 1.457 38 F HN 0.428 nan 8.300 nan 0.000 0.383 39 N N 0.988 119.797 118.700 0.182 0.000 2.439 39 N HA 0.286 5.027 4.740 0.002 0.000 0.249 39 N C 1.153 176.749 175.510 0.144 0.000 1.003 39 N CA 0.572 53.713 53.050 0.151 0.000 0.942 39 N CB 1.150 39.688 38.487 0.086 0.000 1.115 39 N HN 0.214 nan 8.380 nan 0.000 0.505 40 T N 0.635 115.295 114.554 0.177 0.000 3.007 40 T HA -0.103 4.248 4.350 0.002 0.000 0.270 40 T C 0.870 175.643 174.700 0.121 0.000 1.107 40 T CA 1.162 63.357 62.100 0.158 0.000 1.118 40 T CB -0.045 68.938 68.868 0.192 0.000 0.889 40 T HN 0.567 nan 8.240 nan 0.000 0.506 41 Q N 0.519 120.381 119.800 0.104 0.000 2.247 41 Q HA 0.475 4.816 4.340 0.002 0.000 0.204 41 Q C 0.737 176.789 176.000 0.088 0.000 0.872 41 Q CA -0.213 55.647 55.803 0.095 0.000 0.951 41 Q CB 0.520 29.303 28.738 0.075 0.000 1.099 41 Q HN 0.683 nan 8.270 nan 0.000 0.501 42 A N 1.437 124.304 122.820 0.079 0.000 2.531 42 A HA 0.280 4.601 4.320 0.002 0.000 0.236 42 A C -0.003 177.609 177.584 0.046 0.000 1.062 42 A CA 0.650 52.718 52.037 0.052 0.000 0.760 42 A CB 0.342 19.366 19.000 0.040 0.000 0.995 42 A HN 0.073 nan 8.150 nan 0.000 0.501 43 T N 2.093 116.649 114.554 0.003 0.000 2.971 43 T HA 0.490 4.841 4.350 0.002 0.000 0.304 43 T C -0.835 173.810 174.700 -0.092 0.000 1.038 43 T CA -0.574 61.483 62.100 -0.072 0.000 1.007 43 T CB 1.240 70.083 68.868 -0.042 0.000 1.055 43 T HN 0.785 nan 8.240 nan 0.000 0.451 44 N N 1.793 120.406 118.700 -0.145 0.000 2.410 44 N HA 0.398 5.139 4.740 0.002 0.000 0.287 44 N C -0.994 174.433 175.510 -0.137 0.000 1.044 44 N CA -0.740 52.248 53.050 -0.104 0.000 0.881 44 N CB 1.167 39.615 38.487 -0.065 0.000 1.405 44 N HN 0.395 nan 8.380 nan 0.000 0.490 45 R N 2.417 122.858 120.500 -0.098 0.000 2.312 45 R HA 0.459 4.800 4.340 0.002 0.000 0.311 45 R C -0.367 175.898 176.300 -0.059 0.000 1.004 45 R CA -0.802 55.244 56.100 -0.089 0.000 0.902 45 R CB 0.865 31.128 30.300 -0.061 0.000 1.073 45 R HN 0.582 nan 8.270 nan 0.000 0.457 46 N N 0.064 118.731 118.700 -0.054 0.000 2.502 46 N HA 0.100 4.841 4.740 0.002 0.000 0.280 46 N C 1.011 176.505 175.510 -0.028 0.000 1.223 46 N CA -0.269 52.757 53.050 -0.039 0.000 0.966 46 N CB 1.467 39.929 38.487 -0.041 0.000 1.203 46 N HN 0.564 nan 8.380 nan 0.000 0.565 47 T N -2.936 111.603 114.554 -0.024 0.000 3.035 47 T HA -0.122 4.229 4.350 0.002 0.000 0.268 47 T C 0.704 175.395 174.700 -0.016 0.000 1.109 47 T CA 0.884 62.973 62.100 -0.018 0.000 1.119 47 T CB -0.217 68.640 68.868 -0.018 0.000 0.900 47 T HN 0.571 nan 8.240 nan 0.000 0.503 48 D N 0.554 120.943 120.400 -0.019 0.000 2.328 48 D HA 0.262 4.903 4.640 0.002 0.000 0.221 48 D C 1.580 177.876 176.300 -0.007 0.000 1.072 48 D CA 0.353 54.343 54.000 -0.016 0.000 0.850 48 D CB -0.600 40.185 40.800 -0.025 0.000 0.922 48 D HN 0.557 nan 8.370 nan 0.000 0.516 49 G N 0.148 108.945 108.800 -0.005 0.000 2.175 49 G HA2 -0.274 3.687 3.960 0.002 0.000 0.244 49 G HA3 -0.274 3.687 3.960 0.002 0.000 0.244 49 G C 0.387 175.296 174.900 0.015 0.000 0.982 49 G CA 0.419 45.522 45.100 0.006 0.000 0.641 49 G HN 0.843 nan 8.290 nan 0.000 0.527 50 S N -0.619 115.083 115.700 0.005 0.000 2.687 50 S HA 0.841 5.311 4.470 0.002 0.000 0.283 50 S C -0.170 174.415 174.600 -0.025 0.000 1.170 50 S CA 0.478 58.687 58.200 0.015 0.000 1.008 50 S CB 2.476 65.683 63.200 0.011 0.000 1.026 50 S HN 0.662 nan 8.310 nan 0.000 0.541 51 T N 1.599 116.126 114.554 -0.046 0.000 2.893 51 T HA 0.467 4.818 4.350 0.002 0.000 0.293 51 T C -1.706 172.813 174.700 -0.302 0.000 1.027 51 T CA -0.740 61.211 62.100 -0.248 0.000 0.988 51 T CB 1.392 69.995 68.868 -0.442 0.000 1.043 51 T HN 0.647 nan 8.240 nan 0.000 0.461 52 D N 1.852 122.058 120.400 -0.322 0.000 2.232 52 D HA 0.353 4.994 4.640 0.002 0.000 0.242 52 D C -0.903 175.223 176.300 -0.290 0.000 1.093 52 D CA 0.004 53.897 54.000 -0.178 0.000 0.845 52 D CB 1.119 41.881 40.800 -0.062 0.000 1.124 52 D HN 0.455 nan 8.370 nan 0.000 0.467 53 Y N 0.491 120.836 120.300 0.076 0.000 2.376 53 Y HA 0.493 5.043 4.550 0.001 0.000 0.340 53 Y C 1.158 177.103 175.900 0.075 0.000 0.965 53 Y CA -0.280 57.862 58.100 0.070 0.000 1.078 53 Y CB 2.168 40.670 38.460 0.069 0.000 1.193 53 Y HN 0.658 nan 8.280 nan 0.000 0.452 54 G N 2.049 110.979 108.800 0.216 0.000 2.660 54 G HA2 -0.294 3.667 3.960 0.002 0.000 0.215 54 G HA3 -0.294 3.667 3.960 0.002 0.000 0.215 54 G C 0.502 175.471 174.900 0.114 0.000 1.345 54 G CA -0.101 45.093 45.100 0.157 0.000 0.877 54 G HN 0.830 nan 8.290 nan 0.000 0.549 55 I N -0.115 120.507 120.570 0.087 0.000 2.454 55 I HA 0.061 4.232 4.170 0.002 0.000 0.254 55 I C 1.998 178.137 176.117 0.036 0.000 1.156 55 I CA 1.430 62.764 61.300 0.058 0.000 1.433 55 I CB -0.148 37.867 38.000 0.026 0.000 1.082 55 I HN 0.376 nan 8.210 nan 0.000 0.432 56 L N 0.316 121.581 121.223 0.071 0.000 2.728 56 L HA 0.183 4.524 4.340 0.002 0.000 0.238 56 L C 0.163 177.215 176.870 0.303 0.000 1.143 56 L CA -0.108 54.800 54.840 0.114 0.000 0.937 56 L CB 0.195 42.305 42.059 0.084 0.000 1.225 56 L HN 0.197 nan 8.230 nan 0.000 0.507 57 Q N 1.004 120.930 119.800 0.210 0.000 2.452 57 Q HA -0.187 4.154 4.340 0.002 0.000 0.318 57 Q C -0.178 175.945 176.000 0.204 0.000 1.386 57 Q CA 0.942 56.856 55.803 0.186 0.000 0.872 57 Q CB -1.746 27.081 28.738 0.148 0.000 1.151 57 Q HN 0.496 nan 8.270 nan 0.000 0.417 58 I N 1.147 121.853 120.570 0.227 0.000 2.471 58 I HA 0.058 4.229 4.170 0.002 0.000 0.286 58 I C 1.292 177.542 176.117 0.221 0.000 1.079 58 I CA 0.057 61.462 61.300 0.176 0.000 1.398 58 I CB 0.522 38.629 38.000 0.178 0.000 1.403 58 I HN 0.157 nan 8.210 nan 0.000 0.530 59 N N 3.859 122.683 118.700 0.206 0.000 2.529 59 N HA 0.024 4.765 4.740 0.002 0.000 0.278 59 N C 0.927 176.623 175.510 0.310 0.000 1.146 59 N CA -0.097 53.080 53.050 0.212 0.000 0.980 59 N CB 1.304 39.862 38.487 0.118 0.000 1.124 59 N HN 0.699 nan 8.380 nan 0.000 0.458 60 S N 3.168 119.022 115.700 0.256 0.000 2.527 60 S HA -0.011 4.460 4.470 0.002 0.000 0.222 60 S C 1.715 176.410 174.600 0.159 0.000 0.985 60 S CA 0.056 58.413 58.200 0.261 0.000 0.921 60 S CB 0.090 63.488 63.200 0.330 0.000 0.772 60 S HN 0.636 nan 8.310 nan 0.000 0.529 61 R N -0.188 120.378 120.500 0.111 0.000 2.062 61 R HA -0.038 4.303 4.340 0.002 0.000 0.231 61 R C 1.317 177.722 176.300 0.176 0.000 1.136 61 R CA 1.828 57.989 56.100 0.103 0.000 0.948 61 R CB -0.151 30.165 30.300 0.028 0.000 0.845 61 R HN 0.544 nan 8.270 nan 0.000 0.430 62 W N -1.687 119.387 121.300 -0.377 0.000 2.872 62 W HA 0.148 4.809 4.660 0.001 0.000 0.266 62 W C 1.099 177.123 176.519 -0.823 0.000 1.276 62 W CA -0.378 56.495 57.345 -0.788 0.000 1.471 62 W CB -0.407 28.262 29.460 -1.319 0.000 1.071 62 W HN 0.179 nan 8.180 nan 0.000 0.619 63 W N -1.000 120.417 121.300 0.195 0.000 2.866 63 W HA 0.206 4.866 4.660 0.001 0.000 0.258 63 W C 0.626 177.186 176.519 0.069 0.000 1.183 63 W CA 0.315 57.730 57.345 0.116 0.000 1.451 63 W CB -0.133 29.384 29.460 0.096 0.000 0.959 63 W HN -0.340 nan 8.180 nan 0.000 0.622 64 c N -0.538 118.202 118.600 0.232 0.000 3.171 64 c HA 0.643 5.214 4.570 0.002 0.000 0.308 64 c C -0.650 173.478 174.090 0.064 0.000 1.334 64 c CA -1.284 55.118 56.329 0.122 0.000 1.473 64 c CB 0.995 43.559 42.510 0.089 0.000 1.866 64 c HN 0.138 nan 8.230 nan 0.000 0.465 65 N N 1.098 119.807 118.700 0.015 0.000 2.422 65 N HA 0.429 5.170 4.740 0.002 0.000 0.266 65 N C 0.125 175.621 175.510 -0.023 0.000 1.007 65 N CA -0.041 53.011 53.050 0.004 0.000 0.941 65 N CB 1.015 39.499 38.487 -0.005 0.000 1.115 65 N HN 0.872 nan 8.380 nan 0.000 0.492 66 D N 2.088 122.494 120.400 0.010 0.000 2.469 66 D HA 0.201 4.842 4.640 0.002 0.000 0.213 66 D C 1.078 177.397 176.300 0.032 0.000 1.135 66 D CA 0.251 54.257 54.000 0.011 0.000 0.834 66 D CB -0.301 40.553 40.800 0.090 0.000 1.009 66 D HN 0.669 nan 8.370 nan 0.000 0.507 67 G N 1.801 110.617 108.800 0.026 0.000 2.179 67 G HA2 -0.371 3.590 3.960 0.002 0.000 0.260 67 G HA3 -0.371 3.590 3.960 0.002 0.000 0.260 67 G C 1.004 175.923 174.900 0.030 0.000 0.977 67 G CA 0.448 45.561 45.100 0.022 0.000 0.641 67 G HN 0.586 nan 8.290 nan 0.000 0.533 68 R N -0.885 119.643 120.500 0.046 0.000 2.539 68 R HA 0.289 4.629 4.340 0.002 0.000 0.342 68 R C -0.137 176.190 176.300 0.046 0.000 0.941 68 R CA 0.193 56.319 56.100 0.044 0.000 1.146 68 R CB 0.204 30.533 30.300 0.048 0.000 1.541 68 R HN 0.221 nan 8.270 nan 0.000 0.525 69 T N 4.103 118.690 114.554 0.054 0.000 2.799 69 T HA 0.357 4.708 4.350 0.002 0.000 0.286 69 T C -2.474 172.249 174.700 0.039 0.000 0.973 69 T CA -1.501 60.631 62.100 0.053 0.000 1.035 69 T CB 1.813 70.727 68.868 0.077 0.000 0.932 69 T HN -0.033 nan 8.240 nan 0.000 0.469 70 P HA 0.274 nan 4.420 nan 0.000 0.272 70 P C 0.941 178.264 177.300 0.038 0.000 1.230 70 P CA 0.164 63.280 63.100 0.027 0.000 0.788 70 P CB 0.230 31.942 31.700 0.021 0.000 0.949 71 G N 0.672 109.492 108.800 0.033 0.000 2.225 71 G HA2 -0.251 3.710 3.960 0.002 0.000 0.267 71 G HA3 -0.251 3.710 3.960 0.002 0.000 0.267 71 G C 0.202 175.130 174.900 0.046 0.000 1.024 71 G CA 0.068 45.197 45.100 0.048 0.000 0.784 71 G HN 0.574 nan 8.290 nan 0.000 0.507 72 S N -0.689 115.022 115.700 0.017 0.000 2.516 72 S HA 0.332 4.803 4.470 0.002 0.000 0.282 72 S C 1.559 176.115 174.600 -0.073 0.000 1.286 72 S CA 0.018 58.217 58.200 -0.001 0.000 1.066 72 S CB 0.914 64.116 63.200 0.003 0.000 0.884 72 S HN 0.552 nan 8.310 nan 0.000 0.491 73 R N 2.175 122.590 120.500 -0.141 0.000 2.279 73 R HA 0.161 4.502 4.340 0.002 0.000 0.195 73 R C 0.186 176.370 176.300 -0.194 0.000 0.905 73 R CA -0.119 55.824 56.100 -0.262 0.000 1.044 73 R CB -0.122 29.832 30.300 -0.577 0.000 1.056 73 R HN 0.662 nan 8.270 nan 0.000 0.535 74 N N 1.586 120.214 118.700 -0.120 0.000 2.686 74 N HA -0.183 4.558 4.740 0.002 0.000 0.261 74 N C 0.131 175.620 175.510 -0.034 0.000 1.001 74 N CA 0.226 53.253 53.050 -0.039 0.000 0.764 74 N CB -0.985 37.492 38.487 -0.018 0.000 0.898 74 N HN 0.298 nan 8.380 nan 0.000 0.544 75 L N -1.253 119.931 121.223 -0.065 0.000 2.395 75 L HA -0.039 4.302 4.340 0.002 0.000 0.218 75 L C 1.885 178.872 176.870 0.195 0.000 1.130 75 L CA 0.678 55.516 54.840 -0.003 0.000 0.826 75 L CB -0.127 41.834 42.059 -0.163 0.000 0.941 75 L HN 0.475 nan 8.230 nan 0.000 0.451 76 c N -0.321 118.442 118.600 0.272 0.000 2.562 76 c HA 0.112 4.683 4.570 0.002 0.000 0.266 76 c C 1.349 175.499 174.090 0.100 0.000 1.382 76 c CA -0.432 56.016 56.329 0.198 0.000 1.742 76 c CB -1.502 41.133 42.510 0.209 0.000 1.812 76 c HN 0.722 nan 8.230 nan 0.000 0.559 77 N N 1.037 119.779 118.700 0.070 0.000 2.727 77 N HA -0.189 4.552 4.740 0.002 0.000 0.251 77 N C -0.623 174.903 175.510 0.026 0.000 1.040 77 N CA 1.107 54.176 53.050 0.033 0.000 0.712 77 N CB -1.350 37.152 38.487 0.024 0.000 0.912 77 N HN 0.773 nan 8.380 nan 0.000 0.545 78 I N -3.789 116.798 120.570 0.029 0.000 2.913 78 I HA 0.708 4.879 4.170 0.002 0.000 0.302 78 I C -2.647 173.466 176.117 -0.006 0.000 1.246 78 I CA -2.249 59.057 61.300 0.011 0.000 1.010 78 I CB 2.615 40.623 38.000 0.014 0.000 1.259 78 I HN -0.221 nan 8.210 nan 0.000 0.434 79 P HA 0.149 nan 4.420 nan 0.000 0.271 79 P C 0.456 177.692 177.300 -0.106 0.000 1.218 79 P CA -0.196 62.870 63.100 -0.058 0.000 0.780 79 P CB 1.218 32.886 31.700 -0.054 0.000 0.901 80 c N 1.118 119.600 118.600 -0.196 0.000 2.419 80 c HA -0.098 4.473 4.570 0.002 0.000 0.281 80 c C 3.039 176.891 174.090 -0.397 0.000 1.336 80 c CA 1.388 57.474 56.329 -0.405 0.000 1.770 80 c CB -1.905 40.078 42.510 -0.878 0.000 1.929 80 c HN 0.681 nan 8.230 nan 0.000 0.509 81 S N 0.942 116.489 115.700 -0.255 0.000 2.402 81 S HA -0.184 4.287 4.470 0.002 0.000 0.233 81 S C 2.035 176.585 174.600 -0.083 0.000 1.030 81 S CA 1.550 59.664 58.200 -0.143 0.000 1.003 81 S CB -0.255 62.897 63.200 -0.080 0.000 0.813 81 S HN 0.667 nan 8.310 nan 0.000 0.477 82 A N 0.982 123.758 122.820 -0.074 0.000 1.972 82 A HA 0.076 4.397 4.320 0.002 0.000 0.219 82 A C 1.978 179.548 177.584 -0.023 0.000 1.169 82 A CA 1.149 53.164 52.037 -0.037 0.000 0.635 82 A CB -0.580 18.402 19.000 -0.030 0.000 0.810 82 A HN 0.599 nan 8.150 nan 0.000 0.446 83 L N -0.894 120.311 121.223 -0.031 0.000 2.610 83 L HA 0.063 4.404 4.340 0.002 0.000 0.232 83 L C 1.227 178.132 176.870 0.059 0.000 1.149 83 L CA 0.257 55.109 54.840 0.020 0.000 0.872 83 L CB -0.192 41.902 42.059 0.057 0.000 0.992 83 L HN 0.332 nan 8.230 nan 0.000 0.447 84 L N -1.390 119.859 121.223 0.042 0.000 2.769 84 L HA 0.181 4.522 4.340 0.002 0.000 0.240 84 L C 0.818 177.725 176.870 0.062 0.000 1.163 84 L CA -0.252 54.633 54.840 0.076 0.000 0.962 84 L CB 0.257 42.366 42.059 0.083 0.000 1.258 84 L HN 0.049 nan 8.230 nan 0.000 0.513 85 S N -0.661 115.067 115.700 0.046 0.000 2.593 85 S HA 0.079 4.550 4.470 0.002 0.000 0.269 85 S C 1.359 176.008 174.600 0.081 0.000 1.334 85 S CA -0.364 57.864 58.200 0.048 0.000 1.015 85 S CB 1.698 64.916 63.200 0.030 0.000 0.912 85 S HN 0.140 nan 8.310 nan 0.000 0.541 86 S N 1.113 116.859 115.700 0.077 0.000 2.436 86 S HA -0.047 4.424 4.470 0.002 0.000 0.228 86 S C 0.800 175.507 174.600 0.178 0.000 1.014 86 S CA 0.523 58.785 58.200 0.103 0.000 0.950 86 S CB -0.254 62.966 63.200 0.034 0.000 0.784 86 S HN 0.878 nan 8.310 nan 0.000 0.504 87 D N 1.231 121.712 120.400 0.135 0.000 2.312 87 D HA 0.127 4.768 4.640 0.002 0.000 0.248 87 D C 0.861 177.216 176.300 0.090 0.000 1.086 87 D CA -0.559 53.539 54.000 0.162 0.000 0.948 87 D CB 1.125 41.983 40.800 0.097 0.000 1.162 87 D HN 0.339 nan 8.370 nan 0.000 0.446 88 I N -2.460 118.121 120.570 0.019 0.000 3.812 88 I HA 0.008 4.179 4.170 0.002 0.000 0.320 88 I C 1.141 177.127 176.117 -0.218 0.000 1.276 88 I CA -0.458 60.764 61.300 -0.130 0.000 1.164 88 I CB -0.180 37.650 38.000 -0.285 0.000 1.009 88 I HN 0.133 nan 8.210 nan 0.000 0.431 89 T N 2.030 116.471 114.554 -0.189 0.000 2.607 89 T HA -0.241 4.110 4.350 0.002 0.000 0.267 89 T C 2.135 176.703 174.700 -0.220 0.000 1.049 89 T CA 2.352 64.292 62.100 -0.266 0.000 1.162 89 T CB -0.277 68.538 68.868 -0.088 0.000 0.863 89 T HN 0.638 nan 8.240 nan 0.000 0.424 90 A N 0.975 123.724 122.820 -0.119 0.000 1.930 90 A HA -0.049 4.272 4.320 0.002 0.000 0.217 90 A C 2.632 180.161 177.584 -0.092 0.000 1.175 90 A CA 1.852 53.839 52.037 -0.083 0.000 0.627 90 A CB -0.791 18.184 19.000 -0.041 0.000 0.815 90 A HN 0.431 nan 8.150 nan 0.000 0.443 91 S N -0.405 115.235 115.700 -0.100 0.000 2.368 91 S HA -0.149 4.322 4.470 0.002 0.000 0.225 91 S C 2.053 176.561 174.600 -0.154 0.000 1.030 91 S CA 1.685 59.835 58.200 -0.083 0.000 0.999 91 S CB -0.618 62.541 63.200 -0.068 0.000 0.844 91 S HN 0.812 nan 8.310 nan 0.000 0.459 92 V N 1.035 120.788 119.914 -0.269 0.000 2.453 92 V HA -0.039 4.082 4.120 0.002 0.000 0.247 92 V C 1.815 177.713 176.094 -0.326 0.000 1.048 92 V CA 1.482 63.560 62.300 -0.370 0.000 1.049 92 V CB -0.872 30.647 31.823 -0.507 0.000 0.672 92 V HN 0.266 nan 8.190 nan 0.000 0.457 93 N N 0.216 118.763 118.700 -0.255 0.000 2.120 93 N HA -0.153 4.588 4.740 0.002 0.000 0.188 93 N C 1.918 177.352 175.510 -0.126 0.000 1.024 93 N CA 1.882 54.827 53.050 -0.174 0.000 0.852 93 N CB -0.834 37.586 38.487 -0.112 0.000 1.003 93 N HN 0.672 nan 8.380 nan 0.000 0.424 94 c N 1.046 119.590 118.600 -0.093 0.000 2.446 94 c HA 0.165 4.735 4.570 0.002 0.000 0.277 94 c C 2.782 176.809 174.090 -0.104 0.000 1.275 94 c CA 0.921 57.218 56.329 -0.053 0.000 1.727 94 c CB -1.214 41.296 42.510 -0.001 0.000 2.010 94 c HN 0.459 nan 8.230 nan 0.000 0.486 95 A N 0.516 123.289 122.820 -0.078 0.000 1.940 95 A HA -0.223 4.098 4.320 0.002 0.000 0.219 95 A C 2.192 179.764 177.584 -0.020 0.000 1.176 95 A CA 1.979 54.043 52.037 0.045 0.000 0.631 95 A CB -0.620 18.365 19.000 -0.025 0.000 0.814 95 A HN 0.778 nan 8.150 nan 0.000 0.446 96 K N -0.258 120.018 120.400 -0.206 0.000 2.103 96 K HA -0.159 4.162 4.320 0.002 0.000 0.207 96 K C 2.024 178.632 176.600 0.013 0.000 1.048 96 K CA 1.700 57.851 56.287 -0.228 0.000 0.930 96 K CB -0.163 32.074 32.500 -0.439 0.000 0.716 96 K HN 0.488 nan 8.250 nan 0.000 0.444 97 K N 0.615 121.000 120.400 -0.024 0.000 2.062 97 K HA -0.039 4.281 4.320 0.002 0.000 0.205 97 K C 2.111 178.671 176.600 -0.067 0.000 1.051 97 K CA 1.042 57.348 56.287 0.032 0.000 0.941 97 K CB -0.080 32.467 32.500 0.080 0.000 0.719 97 K HN 0.083 nan 8.250 nan 0.000 0.440 98 I N 0.513 120.862 120.570 -0.369 0.000 2.179 98 I HA -0.245 3.926 4.170 0.002 0.000 0.242 98 I C 2.303 178.316 176.117 -0.173 0.000 1.088 98 I CA 0.960 61.827 61.300 -0.722 0.000 1.357 98 I CB -0.223 37.135 38.000 -1.069 0.000 1.051 98 I HN -0.028 nan 8.210 nan 0.000 0.409 99 V N -0.164 119.797 119.914 0.078 0.000 2.970 99 V HA -0.159 3.962 4.120 0.002 0.000 0.260 99 V C 2.182 178.418 176.094 0.235 0.000 1.100 99 V CA 1.787 64.220 62.300 0.223 0.000 1.122 99 V CB -0.048 32.041 31.823 0.443 0.000 0.721 99 V HN 0.360 nan 8.190 nan 0.000 0.483 100 S N -0.482 115.351 115.700 0.222 0.000 2.527 100 S HA 0.016 4.487 4.470 0.002 0.000 0.222 100 S C 0.659 175.365 174.600 0.178 0.000 0.985 100 S CA 0.176 58.501 58.200 0.208 0.000 0.921 100 S CB -0.147 63.181 63.200 0.213 0.000 0.772 100 S HN 0.752 nan 8.310 nan 0.000 0.529 101 D N 0.084 120.600 120.400 0.193 0.000 2.354 101 D HA 0.465 5.106 4.640 0.002 0.000 0.247 101 D C 1.527 177.935 176.300 0.181 0.000 1.138 101 D CA 0.752 54.888 54.000 0.227 0.000 0.958 101 D CB 0.582 41.607 40.800 0.376 0.000 1.144 101 D HN 0.056 nan 8.370 nan 0.000 0.458 102 G N 3.000 111.905 108.800 0.174 0.000 3.234 102 G HA2 -0.442 3.519 3.960 0.002 0.000 0.328 102 G HA3 -0.442 3.519 3.960 0.002 0.000 0.328 102 G C 0.807 175.777 174.900 0.117 0.000 1.548 102 G CA 1.653 46.839 45.100 0.143 0.000 1.655 102 G HN 0.843 nan 8.290 nan 0.000 1.022 103 N N 0.772 119.534 118.700 0.103 0.000 2.234 103 N HA 0.394 5.135 4.740 0.002 0.000 0.227 103 N C 1.268 176.832 175.510 0.090 0.000 1.151 103 N CA 0.625 53.729 53.050 0.089 0.000 0.865 103 N CB 0.842 39.368 38.487 0.066 0.000 1.066 103 N HN 1.332 nan 8.380 nan 0.000 0.515 104 G N 2.457 111.319 108.800 0.104 0.000 2.596 104 G HA2 -0.386 3.575 3.960 0.002 0.000 0.295 104 G HA3 -0.386 3.575 3.960 0.002 0.000 0.295 104 G C 0.584 175.418 174.900 -0.109 0.000 1.240 104 G CA 0.543 45.709 45.100 0.111 0.000 0.985 104 G HN 0.275 nan 8.290 nan 0.000 0.555 105 M N 1.620 120.910 119.600 -0.517 0.000 2.659 105 M HA 0.048 4.529 4.480 0.002 0.000 0.243 105 M C 1.990 178.100 176.300 -0.316 0.000 1.111 105 M CA 0.416 55.248 55.300 -0.780 0.000 1.070 105 M CB -0.335 30.891 32.600 -2.289 0.000 1.525 105 M HN 0.462 nan 8.290 nan 0.000 0.517 106 N N 1.182 119.861 118.700 -0.036 0.000 2.443 106 N HA -0.096 4.644 4.740 0.002 0.000 0.184 106 N C 1.615 177.163 175.510 0.063 0.000 1.037 106 N CA 1.092 54.260 53.050 0.197 0.000 0.896 106 N CB -0.041 38.557 38.487 0.187 0.000 0.959 106 N HN 0.363 nan 8.380 nan 0.000 0.442 107 A N 0.308 123.062 122.820 -0.109 0.000 2.019 107 A HA -0.117 4.204 4.320 0.002 0.000 0.219 107 A C 0.711 178.079 177.584 -0.360 0.000 1.164 107 A CA 0.571 52.412 52.037 -0.327 0.000 0.644 107 A CB -0.246 18.344 19.000 -0.683 0.000 0.805 107 A HN 0.290 nan 8.150 nan 0.000 0.449 108 W N 0.434 121.707 121.300 -0.045 0.000 2.357 108 W HA 0.367 5.029 4.660 0.002 0.000 0.317 108 W C 0.759 177.326 176.519 0.080 0.000 1.101 108 W CA -0.869 56.477 57.345 0.002 0.000 1.380 108 W CB 0.862 30.300 29.460 -0.038 0.000 1.266 108 W HN 0.011 nan 8.180 nan 0.000 0.419 109 V N 3.847 123.872 119.914 0.186 0.000 2.282 109 V HA -0.361 3.760 4.120 0.002 0.000 0.249 109 V C 2.259 178.428 176.094 0.125 0.000 1.057 109 V CA 2.819 65.189 62.300 0.117 0.000 1.032 109 V CB -1.127 30.729 31.823 0.055 0.000 0.645 109 V HN 0.694 nan 8.190 nan 0.000 0.447 110 A N -1.441 121.477 122.820 0.164 0.000 1.968 110 A HA -0.222 4.099 4.320 0.002 0.000 0.217 110 A C 1.920 179.566 177.584 0.103 0.000 1.169 110 A CA 1.485 53.587 52.037 0.108 0.000 0.638 110 A CB -0.785 18.296 19.000 0.135 0.000 0.812 110 A HN 0.731 nan 8.150 nan 0.000 0.446 111 W N 0.837 122.146 121.300 0.016 0.000 2.355 111 W HA -0.143 4.517 4.660 0.000 0.000 0.309 111 W C 2.303 178.799 176.519 -0.039 0.000 1.206 111 W CA 1.890 59.210 57.345 -0.043 0.000 1.284 111 W CB -0.118 29.293 29.460 -0.082 0.000 1.145 111 W HN 0.192 nan 8.180 nan 0.000 0.502 112 R N -0.112 120.458 120.500 0.115 0.000 2.120 112 R HA -0.135 4.206 4.340 0.002 0.000 0.234 112 R C 1.834 178.009 176.300 -0.207 0.000 1.123 112 R CA 1.425 57.465 56.100 -0.100 0.000 0.975 112 R CB -0.600 29.760 30.300 0.100 0.000 0.866 112 R HN 0.324 nan 8.270 nan 0.000 0.446 113 N N -0.293 118.316 118.700 -0.152 0.000 2.415 113 N HA 0.003 4.743 4.740 0.002 0.000 0.176 113 N C 1.186 176.537 175.510 -0.264 0.000 1.042 113 N CA 0.635 53.582 53.050 -0.171 0.000 0.902 113 N CB 0.448 38.867 38.487 -0.113 0.000 0.986 113 N HN 0.081 nan 8.380 nan 0.000 0.447 114 R N -1.186 119.101 120.500 -0.355 0.000 2.568 114 R HA 0.289 4.630 4.340 0.002 0.000 0.254 114 R C 1.173 177.208 176.300 -0.442 0.000 0.925 114 R CA 0.049 55.841 56.100 -0.512 0.000 1.025 114 R CB -0.137 29.567 30.300 -0.992 0.000 1.428 114 R HN 0.164 nan 8.270 nan 0.000 0.573 115 c N 0.448 118.766 118.600 -0.469 0.000 2.478 115 c HA 0.273 4.844 4.570 0.002 0.000 0.397 115 c C 1.175 174.911 174.090 -0.591 0.000 1.360 115 c CA -0.497 55.568 56.329 -0.440 0.000 2.191 115 c CB 0.373 42.615 42.510 -0.447 0.000 2.654 115 c HN 0.205 nan 8.230 nan 0.000 0.548 116 K N 1.357 121.129 120.400 -1.048 0.000 2.466 116 K HA 0.286 4.607 4.320 0.002 0.000 0.278 116 K C 1.158 177.532 176.600 -0.377 0.000 1.048 116 K CA 1.270 57.000 56.287 -0.929 0.000 1.088 116 K CB -0.245 31.575 32.500 -1.134 0.000 0.884 116 K HN 0.655 nan 8.250 nan 0.000 0.478 117 G N 2.522 111.208 108.800 -0.190 0.000 2.179 117 G HA2 -0.317 3.644 3.960 0.002 0.000 0.260 117 G HA3 -0.317 3.644 3.960 0.002 0.000 0.260 117 G C 0.252 175.120 174.900 -0.052 0.000 0.977 117 G CA 0.691 45.740 45.100 -0.085 0.000 0.641 117 G HN 0.854 nan 8.290 nan 0.000 0.533 118 T N -2.098 112.425 114.554 -0.052 0.000 2.810 118 T HA 0.507 4.858 4.350 0.002 0.000 0.277 118 T C 0.162 174.893 174.700 0.052 0.000 0.973 118 T CA 0.343 62.444 62.100 0.002 0.000 0.949 118 T CB 1.660 70.543 68.868 0.025 0.000 1.075 118 T HN 0.156 nan 8.240 nan 0.000 0.537 119 D N 0.838 121.273 120.400 0.058 0.000 2.545 119 D HA 0.123 4.764 4.640 0.002 0.000 0.227 119 D C 1.512 177.881 176.300 0.115 0.000 1.150 119 D CA -0.282 53.753 54.000 0.058 0.000 1.046 119 D CB -0.452 40.354 40.800 0.009 0.000 1.098 119 D HN 0.515 nan 8.370 nan 0.000 0.502 120 V N 0.998 121.024 119.914 0.187 0.000 2.759 120 V HA -0.160 3.961 4.120 0.002 0.000 0.256 120 V C 1.914 178.182 176.094 0.290 0.000 1.080 120 V CA 1.050 63.556 62.300 0.342 0.000 1.101 120 V CB -0.698 31.315 31.823 0.317 0.000 0.698 120 V HN 0.420 nan 8.190 nan 0.000 0.477 121 Q N 0.314 120.207 119.800 0.155 0.000 2.364 121 Q HA -0.038 4.303 4.340 0.002 0.000 0.207 121 Q C 2.317 178.340 176.000 0.038 0.000 0.970 121 Q CA 1.214 57.084 55.803 0.112 0.000 0.888 121 Q CB -0.248 28.533 28.738 0.072 0.000 0.951 121 Q HN 0.810 nan 8.270 nan 0.000 0.469 122 A N -0.316 122.462 122.820 -0.071 0.000 2.024 122 A HA -0.186 4.135 4.320 0.002 0.000 0.220 122 A C 1.207 178.570 177.584 -0.369 0.000 1.164 122 A CA 0.985 52.855 52.037 -0.278 0.000 0.643 122 A CB -0.857 17.861 19.000 -0.469 0.000 0.806 122 A HN 0.575 nan 8.150 nan 0.000 0.451 123 W N -0.090 121.266 121.300 0.094 0.000 2.800 123 W HA 0.177 4.838 4.660 0.001 0.000 0.249 123 W C 1.393 177.964 176.519 0.087 0.000 1.294 123 W CA 0.492 57.902 57.345 0.108 0.000 1.402 123 W CB -0.094 29.449 29.460 0.140 0.000 1.126 123 W HN 0.463 nan 8.180 nan 0.000 0.652 124 I N -0.133 120.552 120.570 0.191 0.000 3.927 124 I HA 0.310 4.481 4.170 0.002 0.000 0.332 124 I C 1.015 177.167 176.117 0.058 0.000 1.485 124 I CA -0.750 60.626 61.300 0.128 0.000 1.131 124 I CB -0.610 37.466 38.000 0.127 0.000 1.092 124 I HN -0.204 nan 8.210 nan 0.000 0.410 125 R N 1.544 122.052 120.500 0.013 0.000 2.583 125 R HA 0.190 4.531 4.340 0.002 0.000 0.274 125 R C 0.902 177.202 176.300 -0.001 0.000 0.998 125 R CA 0.727 56.816 56.100 -0.018 0.000 1.081 125 R CB -0.142 30.115 30.300 -0.072 0.000 0.940 125 R HN 0.462 nan 8.270 nan 0.000 0.413 126 G N 2.016 110.816 108.800 -0.001 0.000 2.180 126 G HA2 -0.336 3.625 3.960 0.002 0.000 0.263 126 G HA3 -0.336 3.625 3.960 0.002 0.000 0.263 126 G C -0.010 174.896 174.900 0.011 0.000 0.989 126 G CA 0.352 45.454 45.100 0.003 0.000 0.692 126 G HN 0.745 nan 8.290 nan 0.000 0.526 127 c N 0.880 119.491 118.600 0.019 0.000 2.401 127 c HA 0.724 5.295 4.570 0.002 0.000 0.365 127 c C 0.604 174.705 174.090 0.018 0.000 1.250 127 c CA -1.195 55.146 56.329 0.021 0.000 2.131 127 c CB 1.076 43.605 42.510 0.032 0.000 2.445 127 c HN 0.406 nan 8.230 nan 0.000 0.550 128 R N 3.299 123.807 120.500 0.014 0.000 2.247 128 R HA 0.597 4.937 4.340 0.002 0.000 0.329 128 R C -0.608 175.700 176.300 0.013 0.000 1.014 128 R CA -0.047 56.060 56.100 0.012 0.000 0.907 128 R CB 0.141 30.446 30.300 0.008 0.000 1.146 128 R HN 0.701 nan 8.270 nan 0.000 0.499 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.341 4.340 0.002 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 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502