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 1hc0_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 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.396 32.500 -0.174 0.000 1.064 2 V N 5.495 125.406 119.914 -0.006 0.000 2.353 2 V HA 0.337 4.451 4.120 -0.011 0.000 0.264 2 V C -0.074 176.051 176.094 0.052 0.000 1.049 2 V CA -0.389 61.963 62.300 0.086 0.000 0.896 2 V CB -0.178 31.691 31.823 0.077 0.000 1.025 2 V HN 0.527 nan 8.190 nan 0.000 0.475 3 F N 2.748 122.739 119.950 0.069 0.000 2.418 3 F HA 0.525 5.055 4.527 0.005 0.000 0.341 3 F C 1.367 177.154 175.800 -0.023 0.000 1.120 3 F CA 0.509 58.503 58.000 -0.011 0.000 1.232 3 F CB 0.862 39.808 39.000 -0.091 0.000 1.175 3 F HN 0.545 nan 8.300 nan 0.000 0.569 4 G N 2.497 111.369 108.800 0.119 0.000 2.503 4 G HA2 0.156 4.110 3.960 -0.011 0.000 0.257 4 G HA3 0.156 4.110 3.960 -0.011 0.000 0.257 4 G C 0.814 175.608 174.900 -0.177 0.000 1.214 4 G CA -0.531 44.592 45.100 0.039 0.000 0.839 4 G HN 0.815 nan 8.290 nan 0.000 0.559 5 R N 0.457 120.822 120.500 -0.224 0.000 2.122 5 R HA -0.181 4.152 4.340 -0.011 0.000 0.236 5 R C 2.402 178.571 176.300 -0.218 0.000 1.129 5 R CA 2.454 58.332 56.100 -0.369 0.000 0.925 5 R CB -0.672 29.664 30.300 0.060 0.000 0.850 5 R HN 0.561 nan 8.270 nan 0.000 0.431 6 c N 0.290 118.849 118.600 -0.068 0.000 2.450 6 c HA -0.010 4.554 4.570 -0.011 0.000 0.279 6 c C 2.498 176.570 174.090 -0.030 0.000 1.335 6 c CA 0.559 56.869 56.329 -0.032 0.000 1.749 6 c CB -0.780 41.731 42.510 0.001 0.000 1.963 6 c HN 0.654 nan 8.230 nan 0.000 0.501 7 E N 0.654 120.853 120.200 -0.002 0.000 2.058 7 E HA -0.265 4.079 4.350 -0.011 0.000 0.194 7 E C 2.021 178.673 176.600 0.087 0.000 0.997 7 E CA 1.308 57.760 56.400 0.087 0.000 0.801 7 E CB -0.171 29.627 29.700 0.163 0.000 0.746 7 E HN 0.522 nan 8.360 nan 0.000 0.450 8 L N 0.569 121.741 121.223 -0.085 0.000 2.109 8 L HA 0.016 4.349 4.340 -0.011 0.000 0.207 8 L C 2.219 178.913 176.870 -0.292 0.000 1.086 8 L CA 1.962 56.545 54.840 -0.429 0.000 0.760 8 L CB -0.644 40.977 42.059 -0.730 0.000 0.910 8 L HN 0.159 nan 8.230 nan 0.000 0.437 9 A N -0.109 122.594 122.820 -0.195 0.000 1.883 9 A HA -0.194 4.119 4.320 -0.011 0.000 0.217 9 A C 2.486 180.026 177.584 -0.073 0.000 1.186 9 A CA 2.101 54.078 52.037 -0.100 0.000 0.624 9 A CB -1.288 17.689 19.000 -0.038 0.000 0.822 9 A HN 0.585 nan 8.150 nan 0.000 0.444 10 A N -0.277 122.511 122.820 -0.052 0.000 1.883 10 A HA 0.097 4.411 4.320 -0.011 0.000 0.217 10 A C 2.528 180.084 177.584 -0.046 0.000 1.186 10 A CA 2.423 54.440 52.037 -0.033 0.000 0.624 10 A CB -1.060 17.936 19.000 -0.006 0.000 0.822 10 A HN 1.121 nan 8.150 nan 0.000 0.444 11 A N -0.801 121.992 122.820 -0.045 0.000 1.873 11 A HA -0.062 4.251 4.320 -0.011 0.000 0.215 11 A C 2.274 179.844 177.584 -0.023 0.000 1.186 11 A CA 1.729 53.754 52.037 -0.020 0.000 0.616 11 A CB -0.530 18.479 19.000 0.015 0.000 0.823 11 A HN 0.520 nan 8.150 nan 0.000 0.442 12 M N -0.778 118.751 119.600 -0.118 0.000 2.108 12 M HA -0.188 4.285 4.480 -0.011 0.000 0.261 12 M C 2.279 178.506 176.300 -0.120 0.000 1.066 12 M CA 2.179 57.388 55.300 -0.152 0.000 1.107 12 M CB -0.327 32.147 32.600 -0.210 0.000 1.356 12 M HN 0.486 nan 8.290 nan 0.000 0.406 13 K N 0.960 121.308 120.400 -0.087 0.000 2.032 13 K HA -0.232 4.081 4.320 -0.011 0.000 0.209 13 K C 1.970 178.524 176.600 -0.078 0.000 1.048 13 K CA 1.979 58.228 56.287 -0.063 0.000 0.927 13 K CB -0.120 32.359 32.500 -0.034 0.000 0.712 13 K HN 0.274 nan 8.250 nan 0.000 0.441 14 R N -0.508 119.926 120.500 -0.109 0.000 2.152 14 R HA -0.125 4.208 4.340 -0.011 0.000 0.232 14 R C 1.321 177.484 176.300 -0.229 0.000 1.117 14 R CA 1.786 57.782 56.100 -0.174 0.000 0.981 14 R CB -0.478 29.680 30.300 -0.236 0.000 0.870 14 R HN 0.348 nan 8.270 nan 0.000 0.451 15 H N -0.218 118.778 119.070 -0.122 0.000 2.536 15 H HA 0.206 4.755 4.556 -0.013 0.000 0.276 15 H C 0.674 175.895 175.328 -0.178 0.000 1.019 15 H CA 0.713 56.670 56.048 -0.151 0.000 1.159 15 H CB 0.542 30.187 29.762 -0.195 0.000 1.373 15 H HN 0.619 nan 8.280 nan 0.000 0.584 16 G N 1.106 109.873 108.800 -0.056 0.000 2.160 16 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.244 16 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.244 16 G C 1.008 175.855 174.900 -0.088 0.000 1.022 16 G CA 0.372 45.447 45.100 -0.041 0.000 0.741 16 G HN 0.439 nan 8.290 nan 0.000 0.508 17 L N -0.368 120.712 121.223 -0.239 0.000 2.477 17 L HA 0.194 4.527 4.340 -0.011 0.000 0.220 17 L C 1.264 178.052 176.870 -0.137 0.000 1.106 17 L CA 0.029 54.582 54.840 -0.478 0.000 0.851 17 L CB 0.004 41.418 42.059 -1.075 0.000 0.994 17 L HN 0.214 nan 8.230 nan 0.000 0.462 18 D N 1.603 122.006 120.400 0.005 0.000 2.451 18 D HA -0.083 4.551 4.640 -0.011 0.000 0.254 18 D C 0.532 176.947 176.300 0.192 0.000 1.204 18 D CA 0.546 54.633 54.000 0.145 0.000 0.896 18 D CB 0.191 41.042 40.800 0.085 0.000 1.136 18 D HN 0.104 nan 8.370 nan 0.000 0.499 19 N N 2.229 121.095 118.700 0.276 0.000 2.828 19 N HA -0.316 4.418 4.740 -0.011 0.000 0.248 19 N C -0.465 175.191 175.510 0.244 0.000 1.044 19 N CA 0.399 53.581 53.050 0.220 0.000 0.851 19 N CB -2.042 36.512 38.487 0.112 0.000 1.136 19 N HN 0.545 nan 8.380 nan 0.000 0.572 20 Y N 2.674 123.121 120.300 0.244 0.000 2.632 20 Y HA 0.004 4.548 4.550 -0.010 0.000 0.329 20 Y C 1.231 177.343 175.900 0.354 0.000 1.174 20 Y CA 0.430 58.657 58.100 0.210 0.000 1.469 20 Y CB 0.462 38.962 38.460 0.067 0.000 1.242 20 Y HN 0.024 nan 8.280 nan 0.000 0.540 21 R N 4.018 124.397 120.500 -0.203 0.000 3.502 21 R HA -0.219 4.114 4.340 -0.011 0.000 0.266 21 R C 1.023 177.373 176.300 0.082 0.000 1.077 21 R CA 0.986 57.076 56.100 -0.017 0.000 0.718 21 R CB -2.234 28.186 30.300 0.199 0.000 1.120 21 R HN 1.392 nan 8.270 nan 0.000 0.457 22 G N -1.735 107.075 108.800 0.017 0.000 2.184 22 G HA2 -0.380 3.574 3.960 -0.011 0.000 0.264 22 G HA3 -0.380 3.574 3.960 -0.011 0.000 0.264 22 G C -0.159 174.642 174.900 -0.164 0.000 0.975 22 G CA 0.558 45.599 45.100 -0.097 0.000 0.642 22 G HN 0.425 nan 8.290 nan 0.000 0.536 23 Y N 2.120 122.496 120.300 0.127 0.000 2.341 23 Y HA 0.522 5.065 4.550 -0.011 0.000 0.340 23 Y C 1.214 177.238 175.900 0.207 0.000 0.997 23 Y CA -0.197 57.947 58.100 0.072 0.000 1.149 23 Y CB 1.287 39.631 38.460 -0.193 0.000 1.171 23 Y HN 0.363 nan 8.280 nan 0.000 0.494 24 S N 2.824 118.664 115.700 0.235 0.000 2.573 24 S HA -0.018 4.446 4.470 -0.011 0.000 0.277 24 S C 1.128 175.923 174.600 0.324 0.000 1.346 24 S CA -0.753 57.588 58.200 0.236 0.000 1.034 24 S CB 0.775 64.070 63.200 0.159 0.000 0.879 24 S HN 0.788 nan 8.310 nan 0.000 0.528 25 L N 3.244 124.647 121.223 0.300 0.000 2.081 25 L HA 0.045 4.379 4.340 -0.011 0.000 0.212 25 L C 2.394 179.430 176.870 0.277 0.000 1.080 25 L CA 2.506 57.538 54.840 0.318 0.000 0.754 25 L CB -1.435 40.728 42.059 0.174 0.000 0.893 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -1.189 107.750 108.800 0.231 0.000 2.443 26 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.219 26 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.219 26 G C 1.473 176.495 174.900 0.203 0.000 1.131 26 G CA 0.650 45.905 45.100 0.257 0.000 0.775 26 G HN 0.463 nan 8.290 nan 0.000 0.547 27 N N 0.226 119.019 118.700 0.155 0.000 2.120 27 N HA -0.111 4.622 4.740 -0.011 0.000 0.188 27 N C 1.952 177.366 175.510 -0.160 0.000 1.024 27 N CA 1.124 54.216 53.050 0.070 0.000 0.852 27 N CB -0.266 38.219 38.487 -0.002 0.000 1.003 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.053 122.308 121.300 -0.075 0.000 2.388 28 W HA -0.029 4.624 4.660 -0.011 0.000 0.294 28 W C 2.311 178.698 176.519 -0.220 0.000 1.212 28 W CA 0.058 57.267 57.345 -0.227 0.000 1.271 28 W CB -0.609 28.722 29.460 -0.215 0.000 1.126 28 W HN -0.186 nan 8.180 nan 0.000 0.535 29 V N -0.556 119.390 119.914 0.053 0.000 2.453 29 V HA -0.300 3.813 4.120 -0.011 0.000 0.247 29 V C 2.152 178.067 176.094 -0.299 0.000 1.048 29 V CA 1.648 63.925 62.300 -0.038 0.000 1.049 29 V CB -1.051 30.805 31.823 0.055 0.000 0.672 29 V HN 0.421 nan 8.190 nan 0.000 0.457 30 c N 0.531 118.798 118.600 -0.555 0.000 2.432 30 c HA -0.100 4.464 4.570 -0.011 0.000 0.277 30 c C 3.109 176.872 174.090 -0.545 0.000 1.249 30 c CA 0.908 56.585 56.329 -1.087 0.000 1.725 30 c CB -1.178 40.919 42.510 -0.688 0.000 2.028 30 c HN 0.575 nan 8.230 nan 0.000 0.477 31 A N 0.568 123.249 122.820 -0.231 0.000 1.883 31 A HA 0.021 4.334 4.320 -0.011 0.000 0.217 31 A C 2.506 179.961 177.584 -0.216 0.000 1.186 31 A CA 2.535 54.477 52.037 -0.157 0.000 0.624 31 A CB -1.306 17.501 19.000 -0.321 0.000 0.822 31 A HN 0.911 nan 8.150 nan 0.000 0.444 32 A N -0.227 122.470 122.820 -0.205 0.000 1.933 32 A HA -0.156 4.157 4.320 -0.011 0.000 0.218 32 A C 2.052 179.472 177.584 -0.272 0.000 1.175 32 A CA 2.425 54.393 52.037 -0.115 0.000 0.628 32 A CB -0.423 18.612 19.000 0.058 0.000 0.814 32 A HN 0.513 nan 8.150 nan 0.000 0.444 33 K N -0.603 119.441 120.400 -0.593 0.000 2.032 33 K HA -0.121 4.192 4.320 -0.011 0.000 0.209 33 K C 1.248 177.337 176.600 -0.852 0.000 1.048 33 K CA 1.948 57.479 56.287 -1.260 0.000 0.927 33 K CB -0.600 30.895 32.500 -1.675 0.000 0.712 33 K HN 0.359 nan 8.250 nan 0.000 0.441 34 F N 1.106 120.843 119.950 -0.355 0.000 2.664 34 F HA 0.155 4.677 4.527 -0.009 0.000 0.296 34 F C 2.013 177.735 175.800 -0.131 0.000 1.125 34 F CA 0.474 58.350 58.000 -0.206 0.000 1.444 34 F CB -0.019 38.890 39.000 -0.152 0.000 1.114 34 F HN 0.074 nan 8.300 nan 0.000 0.576 35 E N -0.344 119.861 120.200 0.008 0.000 2.112 35 E HA -0.074 4.269 4.350 -0.011 0.000 0.190 35 E C 1.884 178.488 176.600 0.006 0.000 0.979 35 E CA 1.606 58.028 56.400 0.037 0.000 0.814 35 E CB -0.214 29.512 29.700 0.042 0.000 0.762 35 E HN 0.405 nan 8.360 nan 0.000 0.460 36 S N -0.908 114.759 115.700 -0.054 0.000 2.820 36 S HA 0.071 4.534 4.470 -0.011 0.000 0.265 36 S C 0.422 174.977 174.600 -0.075 0.000 1.043 36 S CA 0.160 58.343 58.200 -0.029 0.000 1.245 36 S CB 0.120 63.333 63.200 0.022 0.000 1.187 36 S HN 0.049 nan 8.310 nan 0.000 0.673 37 N N 1.256 119.819 118.700 -0.229 0.000 2.721 37 N HA -0.221 4.513 4.740 -0.011 0.000 0.249 37 N C -0.457 174.926 175.510 -0.211 0.000 1.072 37 N CA 0.979 53.811 53.050 -0.363 0.000 0.710 37 N CB -2.316 36.072 38.487 -0.165 0.000 0.993 37 N HN 0.638 nan 8.380 nan 0.000 0.547 38 F N -3.752 116.181 119.950 -0.027 0.000 2.988 38 F HA -0.257 4.262 4.527 -0.013 0.000 0.287 38 F C 0.728 176.598 175.800 0.117 0.000 0.781 38 F CA 0.643 58.657 58.000 0.024 0.000 1.221 38 F CB -2.132 36.904 39.000 0.060 0.000 1.392 38 F HN 0.411 nan 8.300 nan 0.000 0.425 39 N N 0.872 119.699 118.700 0.211 0.000 2.457 39 N HA 0.281 5.015 4.740 -0.011 0.000 0.250 39 N C 1.199 176.805 175.510 0.160 0.000 0.982 39 N CA 0.579 53.732 53.050 0.172 0.000 0.941 39 N CB 1.183 39.730 38.487 0.100 0.000 1.120 39 N HN 0.216 nan 8.380 nan 0.000 0.505 40 T N 0.889 115.561 114.554 0.197 0.000 2.881 40 T HA -0.162 4.182 4.350 -0.011 0.000 0.270 40 T C 0.982 175.757 174.700 0.125 0.000 1.068 40 T CA 1.285 63.485 62.100 0.168 0.000 1.131 40 T CB -0.098 68.884 68.868 0.190 0.000 0.871 40 T HN 0.588 nan 8.240 nan 0.000 0.479 41 Q N 0.815 120.678 119.800 0.105 0.000 2.360 41 Q HA 0.466 4.799 4.340 -0.011 0.000 0.202 41 Q C 0.804 176.853 176.000 0.082 0.000 0.915 41 Q CA -0.186 55.672 55.803 0.093 0.000 0.943 41 Q CB 0.131 28.912 28.738 0.071 0.000 1.064 41 Q HN 0.710 nan 8.270 nan 0.000 0.511 42 A N 1.867 124.732 122.820 0.075 0.000 2.546 42 A HA 0.220 4.533 4.320 -0.011 0.000 0.243 42 A C 0.437 178.033 177.584 0.020 0.000 1.063 42 A CA 0.380 52.443 52.037 0.044 0.000 0.757 42 A CB 0.055 19.078 19.000 0.039 0.000 0.991 42 A HN 0.234 nan 8.150 nan 0.000 0.503 43 T N 0.553 115.087 114.554 -0.034 0.000 2.900 43 T HA 0.713 5.057 4.350 -0.011 0.000 0.295 43 T C -0.933 173.687 174.700 -0.134 0.000 1.044 43 T CA -1.058 60.949 62.100 -0.154 0.000 0.995 43 T CB 1.570 70.327 68.868 -0.184 0.000 1.072 43 T HN 0.561 nan 8.240 nan 0.000 0.473 44 N N 1.034 119.620 118.700 -0.191 0.000 2.455 44 N HA 0.351 5.084 4.740 -0.011 0.000 0.285 44 N C -1.230 174.206 175.510 -0.124 0.000 1.080 44 N CA -0.698 52.285 53.050 -0.112 0.000 0.932 44 N CB 2.982 41.435 38.487 -0.058 0.000 1.610 44 N HN 0.736 nan 8.380 nan 0.000 0.493 45 R N 1.595 122.047 120.500 -0.080 0.000 2.441 45 R HA 0.326 4.659 4.340 -0.011 0.000 0.284 45 R C -0.376 175.908 176.300 -0.027 0.000 1.070 45 R CA -0.179 55.888 56.100 -0.055 0.000 1.047 45 R CB 0.376 30.657 30.300 -0.031 0.000 1.016 45 R HN 0.430 nan 8.270 nan 0.000 0.477 46 N N 1.109 119.803 118.700 -0.010 0.000 2.489 46 N HA 0.080 4.813 4.740 -0.011 0.000 0.284 46 N C 0.497 176.012 175.510 0.008 0.000 1.158 46 N CA 0.135 53.187 53.050 0.003 0.000 0.965 46 N CB 1.648 40.144 38.487 0.015 0.000 1.195 46 N HN 0.809 nan 8.380 nan 0.000 0.506 47 T N -2.231 112.328 114.554 0.008 0.000 2.778 47 T HA -0.228 4.115 4.350 -0.011 0.000 0.269 47 T C 0.845 175.554 174.700 0.014 0.000 1.050 47 T CA 1.487 63.593 62.100 0.009 0.000 1.137 47 T CB -0.352 68.520 68.868 0.007 0.000 0.860 47 T HN 0.614 nan 8.240 nan 0.000 0.468 48 D N 1.075 121.487 120.400 0.020 0.000 2.352 48 D HA 0.248 4.881 4.640 -0.011 0.000 0.232 48 D C 1.630 177.947 176.300 0.030 0.000 1.055 48 D CA 0.597 54.613 54.000 0.026 0.000 0.891 48 D CB -0.863 39.959 40.800 0.035 0.000 0.897 48 D HN 0.670 nan 8.370 nan 0.000 0.529 49 G N -0.298 108.518 108.800 0.027 0.000 2.195 49 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.246 49 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.246 49 G C 0.481 175.409 174.900 0.046 0.000 0.984 49 G CA 0.380 45.498 45.100 0.031 0.000 0.633 49 G HN 0.837 nan 8.290 nan 0.000 0.525 50 S N -0.483 115.251 115.700 0.055 0.000 2.681 50 S HA 0.802 5.266 4.470 -0.011 0.000 0.270 50 S C 0.001 174.640 174.600 0.067 0.000 1.209 50 S CA 0.633 58.883 58.200 0.084 0.000 0.988 50 S CB 2.133 65.394 63.200 0.102 0.000 1.006 50 S HN 0.686 nan 8.310 nan 0.000 0.558 51 T N 1.058 115.673 114.554 0.101 0.000 2.900 51 T HA 0.513 4.857 4.350 -0.011 0.000 0.295 51 T C -1.617 173.022 174.700 -0.102 0.000 1.044 51 T CA -0.634 61.427 62.100 -0.064 0.000 0.995 51 T CB 1.498 70.249 68.868 -0.194 0.000 1.072 51 T HN 0.617 nan 8.240 nan 0.000 0.473 52 D N 1.034 121.287 120.400 -0.244 0.000 2.168 52 D HA 0.500 5.133 4.640 -0.011 0.000 0.246 52 D C -1.080 175.030 176.300 -0.317 0.000 1.050 52 D CA 0.052 53.990 54.000 -0.103 0.000 0.857 52 D CB 0.887 41.679 40.800 -0.012 0.000 1.169 52 D HN 0.388 nan 8.370 nan 0.000 0.453 53 Y N 0.415 120.773 120.300 0.097 0.000 2.425 53 Y HA 0.539 5.081 4.550 -0.013 0.000 0.344 53 Y C 1.025 176.974 175.900 0.083 0.000 0.969 53 Y CA -0.471 57.679 58.100 0.083 0.000 1.052 53 Y CB 2.187 40.694 38.460 0.079 0.000 1.215 53 Y HN 0.620 nan 8.280 nan 0.000 0.451 54 G N 1.730 110.652 108.800 0.203 0.000 2.681 54 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.220 54 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.220 54 G C 0.473 175.439 174.900 0.110 0.000 1.353 54 G CA -0.063 45.128 45.100 0.152 0.000 0.872 54 G HN 0.791 nan 8.290 nan 0.000 0.557 55 I N -0.183 120.436 120.570 0.083 0.000 2.454 55 I HA 0.057 4.220 4.170 -0.011 0.000 0.254 55 I C 1.976 178.107 176.117 0.022 0.000 1.156 55 I CA 1.564 62.895 61.300 0.051 0.000 1.433 55 I CB -0.094 37.906 38.000 -0.000 0.000 1.082 55 I HN 0.363 nan 8.210 nan 0.000 0.432 56 L N 0.174 121.427 121.223 0.049 0.000 3.014 56 L HA 0.226 4.559 4.340 -0.011 0.000 0.263 56 L C 0.019 177.057 176.870 0.280 0.000 1.207 56 L CA -0.186 54.691 54.840 0.061 0.000 1.017 56 L CB 0.257 42.301 42.059 -0.024 0.000 1.360 56 L HN 0.117 nan 8.230 nan 0.000 0.560 57 Q N 0.959 120.884 119.800 0.208 0.000 2.452 57 Q HA -0.177 4.156 4.340 -0.011 0.000 0.318 57 Q C -0.206 175.945 176.000 0.252 0.000 1.386 57 Q CA 0.958 56.883 55.803 0.203 0.000 0.872 57 Q CB -1.654 27.187 28.738 0.172 0.000 1.151 57 Q HN 0.497 nan 8.270 nan 0.000 0.417 58 I N 1.994 122.726 120.570 0.270 0.000 2.496 58 I HA 0.035 4.198 4.170 -0.011 0.000 0.285 58 I C 1.342 177.652 176.117 0.322 0.000 1.080 58 I CA -0.024 61.418 61.300 0.235 0.000 1.404 58 I CB 0.538 38.649 38.000 0.184 0.000 1.403 58 I HN 0.243 nan 8.210 nan 0.000 0.539 59 N N 3.845 122.755 118.700 0.350 0.000 2.495 59 N HA 0.108 4.841 4.740 -0.011 0.000 0.280 59 N C 0.448 176.184 175.510 0.377 0.000 1.168 59 N CA -0.551 52.701 53.050 0.337 0.000 0.978 59 N CB 1.547 40.166 38.487 0.220 0.000 1.191 59 N HN 0.613 nan 8.380 nan 0.000 0.497 60 S N -0.106 115.789 115.700 0.326 0.000 2.603 60 S HA -0.011 4.452 4.470 -0.011 0.000 0.220 60 S C 1.559 176.252 174.600 0.155 0.000 0.967 60 S CA -0.155 58.191 58.200 0.244 0.000 0.920 60 S CB -0.051 63.323 63.200 0.290 0.000 0.773 60 S HN 0.604 nan 8.310 nan 0.000 0.529 61 R N 0.667 121.271 120.500 0.174 0.000 2.075 61 R HA 0.184 4.517 4.340 -0.011 0.000 0.226 61 R C 0.950 177.309 176.300 0.098 0.000 1.114 61 R CA 1.278 57.477 56.100 0.165 0.000 0.972 61 R CB -0.730 29.727 30.300 0.262 0.000 0.869 61 R HN 0.553 nan 8.270 nan 0.000 0.437 62 W N -2.278 118.794 121.300 -0.381 0.000 2.866 62 W HA 0.282 4.935 4.660 -0.012 0.000 0.258 62 W C 1.392 177.481 176.519 -0.716 0.000 1.183 62 W CA -0.356 56.532 57.345 -0.762 0.000 1.451 62 W CB -0.450 28.170 29.460 -1.400 0.000 0.959 62 W HN 0.050 nan 8.180 nan 0.000 0.622 63 W N -0.683 120.739 121.300 0.203 0.000 2.777 63 W HA 0.202 4.855 4.660 -0.011 0.000 0.260 63 W C 0.760 177.312 176.519 0.055 0.000 1.194 63 W CA 0.426 57.840 57.345 0.116 0.000 1.447 63 W CB -0.267 29.248 29.460 0.091 0.000 1.009 63 W HN -0.352 nan 8.180 nan 0.000 0.613 64 c N -0.364 118.377 118.600 0.235 0.000 2.971 64 c HA 0.677 5.240 4.570 -0.011 0.000 0.310 64 c C -0.480 173.622 174.090 0.020 0.000 1.285 64 c CA -1.306 55.078 56.329 0.091 0.000 1.593 64 c CB 0.891 43.416 42.510 0.025 0.000 2.076 64 c HN 0.201 nan 8.230 nan 0.000 0.472 65 N N 0.853 119.536 118.700 -0.028 0.000 2.425 65 N HA 0.453 5.187 4.740 -0.011 0.000 0.268 65 N C -0.055 175.413 175.510 -0.070 0.000 0.991 65 N CA -0.079 52.950 53.050 -0.035 0.000 0.931 65 N CB 0.963 39.433 38.487 -0.029 0.000 1.130 65 N HN 0.858 nan 8.380 nan 0.000 0.493 66 D N 2.138 122.517 120.400 -0.036 0.000 2.513 66 D HA 0.187 4.820 4.640 -0.011 0.000 0.222 66 D C 1.029 177.338 176.300 0.014 0.000 1.210 66 D CA 0.059 54.038 54.000 -0.034 0.000 0.825 66 D CB -0.462 40.355 40.800 0.028 0.000 1.037 66 D HN 0.698 nan 8.370 nan 0.000 0.506 67 G N 2.181 110.985 108.800 0.007 0.000 2.186 67 G HA2 -0.397 3.556 3.960 -0.011 0.000 0.266 67 G HA3 -0.397 3.556 3.960 -0.011 0.000 0.266 67 G C 0.838 175.750 174.900 0.022 0.000 0.982 67 G CA 0.750 45.856 45.100 0.009 0.000 0.670 67 G HN 0.683 nan 8.290 nan 0.000 0.533 68 R N -1.392 119.131 120.500 0.038 0.000 2.592 68 R HA 0.389 4.723 4.340 -0.011 0.000 0.439 68 R C -0.349 175.977 176.300 0.044 0.000 0.995 68 R CA 0.219 56.343 56.100 0.040 0.000 1.141 68 R CB -0.023 30.308 30.300 0.051 0.000 1.495 68 R HN 0.146 nan 8.270 nan 0.000 0.579 69 T N 3.011 117.589 114.554 0.041 0.000 2.963 69 T HA 0.368 4.711 4.350 -0.011 0.000 0.343 69 T C -2.611 172.097 174.700 0.014 0.000 1.146 69 T CA -1.585 60.539 62.100 0.040 0.000 1.016 69 T CB 1.593 70.500 68.868 0.064 0.000 1.046 69 T HN 0.040 nan 8.240 nan 0.000 0.496 70 P HA 0.335 nan 4.420 nan 0.000 0.268 70 P C 1.168 178.454 177.300 -0.024 0.000 1.205 70 P CA 0.617 63.712 63.100 -0.010 0.000 0.771 70 P CB 0.438 32.135 31.700 -0.006 0.000 0.858 71 G N 1.170 109.942 108.800 -0.047 0.000 2.199 71 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.254 71 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.254 71 G C 0.564 175.393 174.900 -0.118 0.000 0.982 71 G CA 0.245 45.297 45.100 -0.081 0.000 0.632 71 G HN 0.814 nan 8.290 nan 0.000 0.529 72 S N -0.338 115.312 115.700 -0.084 0.000 2.561 72 S HA 0.358 4.822 4.470 -0.011 0.000 0.294 72 S C 1.591 176.096 174.600 -0.157 0.000 1.294 72 S CA 1.213 59.355 58.200 -0.096 0.000 1.055 72 S CB 0.796 63.970 63.200 -0.043 0.000 0.819 72 S HN 0.663 nan 8.310 nan 0.000 0.503 73 R N 2.488 122.858 120.500 -0.218 0.000 2.344 73 R HA 0.248 4.581 4.340 -0.011 0.000 0.209 73 R C 0.672 176.874 176.300 -0.164 0.000 0.886 73 R CA 0.411 56.355 56.100 -0.261 0.000 1.040 73 R CB -1.350 28.659 30.300 -0.484 0.000 1.114 73 R HN 0.945 nan 8.270 nan 0.000 0.547 74 N N 1.027 119.669 118.700 -0.098 0.000 2.689 74 N HA -0.202 4.531 4.740 -0.011 0.000 0.263 74 N C 0.278 175.798 175.510 0.016 0.000 0.987 74 N CA 0.402 53.442 53.050 -0.016 0.000 0.782 74 N CB -1.450 37.027 38.487 -0.017 0.000 0.903 74 N HN 0.461 nan 8.380 nan 0.000 0.547 75 L N -1.266 119.980 121.223 0.039 0.000 2.376 75 L HA -0.107 4.227 4.340 -0.011 0.000 0.219 75 L C 1.884 178.892 176.870 0.230 0.000 1.133 75 L CA 0.892 55.805 54.840 0.121 0.000 0.816 75 L CB -0.135 41.993 42.059 0.115 0.000 0.933 75 L HN 0.480 nan 8.230 nan 0.000 0.449 76 c N -0.564 118.191 118.600 0.258 0.000 2.697 76 c HA 0.160 4.723 4.570 -0.011 0.000 0.267 76 c C 1.236 175.382 174.090 0.093 0.000 1.278 76 c CA -0.584 55.854 56.329 0.181 0.000 1.708 76 c CB -1.453 41.161 42.510 0.173 0.000 1.860 76 c HN 0.703 nan 8.230 nan 0.000 0.589 77 N N 1.306 120.051 118.700 0.076 0.000 2.696 77 N HA -0.194 4.539 4.740 -0.011 0.000 0.256 77 N C -0.756 174.767 175.510 0.022 0.000 1.031 77 N CA 1.034 54.106 53.050 0.036 0.000 0.730 77 N CB -1.343 37.162 38.487 0.029 0.000 0.894 77 N HN 0.746 nan 8.380 nan 0.000 0.544 78 I N -3.342 117.239 120.570 0.018 0.000 2.918 78 I HA 0.672 4.835 4.170 -0.011 0.000 0.301 78 I C -2.627 173.474 176.117 -0.026 0.000 1.312 78 I CA -2.162 59.137 61.300 -0.003 0.000 1.007 78 I CB 2.453 40.452 38.000 -0.001 0.000 1.281 78 I HN -0.195 nan 8.210 nan 0.000 0.440 79 P HA 0.111 nan 4.420 nan 0.000 0.271 79 P C 0.440 177.656 177.300 -0.140 0.000 1.216 79 P CA -0.157 62.895 63.100 -0.079 0.000 0.776 79 P CB 1.174 32.836 31.700 -0.063 0.000 0.881 80 c N 1.585 120.025 118.600 -0.268 0.000 2.419 80 c HA -0.125 4.438 4.570 -0.011 0.000 0.281 80 c C 2.958 176.808 174.090 -0.401 0.000 1.336 80 c CA 1.699 57.716 56.329 -0.519 0.000 1.770 80 c CB -1.881 39.882 42.510 -1.245 0.000 1.929 80 c HN 0.711 nan 8.230 nan 0.000 0.509 81 S N 2.023 117.580 115.700 -0.237 0.000 2.419 81 S HA -0.153 4.310 4.470 -0.011 0.000 0.235 81 S C 1.908 176.487 174.600 -0.035 0.000 1.019 81 S CA 1.364 59.516 58.200 -0.081 0.000 0.982 81 S CB -0.522 62.657 63.200 -0.035 0.000 0.789 81 S HN 0.665 nan 8.310 nan 0.000 0.490 82 A N 1.860 124.651 122.820 -0.049 0.000 2.019 82 A HA 0.172 4.486 4.320 -0.011 0.000 0.219 82 A C 2.139 179.720 177.584 -0.004 0.000 1.164 82 A CA 1.135 53.159 52.037 -0.021 0.000 0.644 82 A CB -0.758 18.226 19.000 -0.027 0.000 0.805 82 A HN 0.590 nan 8.150 nan 0.000 0.449 83 L N -0.839 120.383 121.223 -0.002 0.000 2.610 83 L HA 0.039 4.372 4.340 -0.011 0.000 0.232 83 L C 1.333 178.256 176.870 0.088 0.000 1.149 83 L CA 0.312 55.179 54.840 0.044 0.000 0.872 83 L CB -0.233 41.874 42.059 0.081 0.000 0.992 83 L HN 0.374 nan 8.230 nan 0.000 0.447 84 L N -1.699 119.574 121.223 0.083 0.000 2.693 84 L HA 0.151 4.485 4.340 -0.011 0.000 0.235 84 L C 1.309 178.228 176.870 0.081 0.000 1.127 84 L CA -0.180 54.723 54.840 0.106 0.000 0.914 84 L CB 0.335 42.469 42.059 0.125 0.000 1.193 84 L HN 0.095 nan 8.230 nan 0.000 0.502 85 S N -0.154 115.583 115.700 0.061 0.000 2.600 85 S HA 0.033 4.497 4.470 -0.011 0.000 0.265 85 S C 1.541 176.185 174.600 0.074 0.000 1.325 85 S CA 0.155 58.386 58.200 0.052 0.000 1.002 85 S CB 1.315 64.535 63.200 0.033 0.000 0.921 85 S HN 0.336 nan 8.310 nan 0.000 0.554 86 S N 1.053 116.787 115.700 0.057 0.000 2.428 86 S HA -0.046 4.417 4.470 -0.011 0.000 0.230 86 S C 0.464 175.133 174.600 0.115 0.000 1.014 86 S CA 0.626 58.861 58.200 0.057 0.000 0.957 86 S CB -0.487 62.706 63.200 -0.012 0.000 0.784 86 S HN 0.812 nan 8.310 nan 0.000 0.499 87 D N 2.238 122.690 120.400 0.087 0.000 2.336 87 D HA 0.133 4.766 4.640 -0.011 0.000 0.249 87 D C 1.025 177.365 176.300 0.068 0.000 1.213 87 D CA -0.629 53.429 54.000 0.098 0.000 0.870 87 D CB 0.530 41.366 40.800 0.060 0.000 1.076 87 D HN 0.517 nan 8.370 nan 0.000 0.483 88 I N 0.905 121.516 120.570 0.068 0.000 3.646 88 I HA -0.005 4.158 4.170 -0.011 0.000 0.301 88 I C 1.150 177.107 176.117 -0.268 0.000 1.276 88 I CA -0.241 61.014 61.300 -0.075 0.000 1.254 88 I CB -0.276 37.642 38.000 -0.137 0.000 1.020 88 I HN 0.093 nan 8.210 nan 0.000 0.473 89 T N 2.033 116.417 114.554 -0.284 0.000 2.624 89 T HA -0.258 4.085 4.350 -0.011 0.000 0.268 89 T C 2.151 176.693 174.700 -0.262 0.000 1.041 89 T CA 2.280 64.142 62.100 -0.398 0.000 1.159 89 T CB -0.280 68.507 68.868 -0.134 0.000 0.863 89 T HN 0.667 nan 8.240 nan 0.000 0.434 90 A N 1.007 123.742 122.820 -0.143 0.000 1.902 90 A HA -0.090 4.224 4.320 -0.011 0.000 0.217 90 A C 2.649 180.166 177.584 -0.112 0.000 1.181 90 A CA 2.019 53.995 52.037 -0.100 0.000 0.623 90 A CB -0.920 18.049 19.000 -0.051 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.521 115.111 115.700 -0.114 0.000 2.359 91 S HA -0.143 4.321 4.470 -0.011 0.000 0.224 91 S C 1.938 176.428 174.600 -0.182 0.000 1.035 91 S CA 1.510 59.649 58.200 -0.102 0.000 1.018 91 S CB -0.480 62.670 63.200 -0.082 0.000 0.876 91 S HN 0.347 nan 8.310 nan 0.000 0.448 92 V N 2.630 122.367 119.914 -0.294 0.000 2.295 92 V HA -0.225 3.888 4.120 -0.011 0.000 0.246 92 V C 1.867 177.746 176.094 -0.359 0.000 1.049 92 V CA 1.821 63.882 62.300 -0.399 0.000 1.024 92 V CB -0.919 30.593 31.823 -0.518 0.000 0.648 92 V HN 0.524 nan 8.190 nan 0.000 0.447 93 N N -1.084 117.446 118.700 -0.283 0.000 2.223 93 N HA -0.207 4.527 4.740 -0.011 0.000 0.185 93 N C 1.874 177.280 175.510 -0.173 0.000 1.016 93 N CA 1.380 54.299 53.050 -0.218 0.000 0.863 93 N CB -0.253 38.149 38.487 -0.141 0.000 0.983 93 N HN 0.508 nan 8.380 nan 0.000 0.429 94 c N 0.908 119.423 118.600 -0.141 0.000 2.466 94 c HA 0.098 4.661 4.570 -0.011 0.000 0.278 94 c C 2.909 176.884 174.090 -0.192 0.000 1.288 94 c CA 0.842 57.099 56.329 -0.120 0.000 1.722 94 c CB -1.077 41.396 42.510 -0.062 0.000 2.017 94 c HN 0.475 nan 8.230 nan 0.000 0.488 95 A N 0.211 122.947 122.820 -0.139 0.000 1.978 95 A HA -0.187 4.127 4.320 -0.011 0.000 0.220 95 A C 2.190 179.737 177.584 -0.063 0.000 1.170 95 A CA 1.719 53.767 52.037 0.017 0.000 0.636 95 A CB -0.567 18.424 19.000 -0.015 0.000 0.810 95 A HN 0.767 nan 8.150 nan 0.000 0.448 96 K N -0.292 119.934 120.400 -0.290 0.000 2.097 96 K HA -0.138 4.175 4.320 -0.011 0.000 0.206 96 K C 2.026 178.594 176.600 -0.053 0.000 1.049 96 K CA 1.586 57.647 56.287 -0.377 0.000 0.933 96 K CB -0.140 32.008 32.500 -0.588 0.000 0.717 96 K HN 0.448 nan 8.250 nan 0.000 0.442 97 K N 0.709 121.050 120.400 -0.097 0.000 2.025 97 K HA -0.053 4.260 4.320 -0.011 0.000 0.207 97 K C 2.103 178.622 176.600 -0.136 0.000 1.049 97 K CA 1.080 57.342 56.287 -0.041 0.000 0.933 97 K CB -0.071 32.421 32.500 -0.013 0.000 0.714 97 K HN 0.049 nan 8.250 nan 0.000 0.438 98 I N 0.341 120.644 120.570 -0.445 0.000 2.179 98 I HA -0.256 3.908 4.170 -0.011 0.000 0.242 98 I C 2.250 178.234 176.117 -0.220 0.000 1.088 98 I CA 0.943 61.843 61.300 -0.667 0.000 1.357 98 I CB -0.196 37.151 38.000 -1.088 0.000 1.051 98 I HN -0.010 nan 8.210 nan 0.000 0.409 99 V N -0.351 119.582 119.914 0.032 0.000 2.913 99 V HA -0.169 3.945 4.120 -0.011 0.000 0.260 99 V C 2.082 178.279 176.094 0.171 0.000 1.098 99 V CA 1.910 64.307 62.300 0.161 0.000 1.121 99 V CB -0.095 31.971 31.823 0.407 0.000 0.714 99 V HN 0.371 nan 8.190 nan 0.000 0.487 100 S N -0.497 115.308 115.700 0.174 0.000 2.558 100 S HA -0.035 4.428 4.470 -0.011 0.000 0.217 100 S C 1.485 176.164 174.600 0.133 0.000 0.975 100 S CA 0.584 58.889 58.200 0.174 0.000 0.912 100 S CB -0.116 63.203 63.200 0.198 0.000 0.776 100 S HN 0.682 nan 8.310 nan 0.000 0.526 101 D N 1.439 121.911 120.400 0.119 0.000 2.123 101 D HA -0.035 4.598 4.640 -0.011 0.000 0.196 101 D C 1.622 177.994 176.300 0.121 0.000 0.992 101 D CA 1.726 55.820 54.000 0.157 0.000 0.833 101 D CB -0.068 40.843 40.800 0.184 0.000 0.954 101 D HN 0.507 nan 8.370 nan 0.000 0.455 102 G N -0.651 108.201 108.800 0.087 0.000 3.768 102 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.214 102 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.214 102 G C 0.811 175.746 174.900 0.058 0.000 1.058 102 G CA 0.191 45.335 45.100 0.073 0.000 0.890 102 G HN 0.341 nan 8.290 nan 0.000 0.393 103 N N 1.008 119.727 118.700 0.032 0.000 2.268 103 N HA 0.376 5.110 4.740 -0.011 0.000 0.204 103 N C 1.416 176.945 175.510 0.030 0.000 1.124 103 N CA 1.020 54.088 53.050 0.030 0.000 0.838 103 N CB 0.358 38.844 38.487 -0.002 0.000 0.994 103 N HN 0.951 nan 8.380 nan 0.000 0.489 104 G N 1.517 110.337 108.800 0.033 0.000 2.566 104 G HA2 -0.351 3.602 3.960 -0.011 0.000 0.280 104 G HA3 -0.351 3.602 3.960 -0.011 0.000 0.280 104 G C 0.529 175.294 174.900 -0.225 0.000 1.225 104 G CA 0.150 45.257 45.100 0.010 0.000 0.966 104 G HN 0.272 nan 8.290 nan 0.000 0.560 105 M N 1.581 120.777 119.600 -0.674 0.000 2.659 105 M HA 0.039 4.512 4.480 -0.011 0.000 0.243 105 M C 1.981 178.109 176.300 -0.287 0.000 1.111 105 M CA 0.437 55.204 55.300 -0.888 0.000 1.070 105 M CB -0.355 30.763 32.600 -2.470 0.000 1.525 105 M HN 0.470 nan 8.290 nan 0.000 0.517 106 N N 1.051 119.745 118.700 -0.009 0.000 2.453 106 N HA -0.069 4.665 4.740 -0.011 0.000 0.183 106 N C 1.700 177.270 175.510 0.101 0.000 1.041 106 N CA 1.047 54.252 53.050 0.259 0.000 0.900 106 N CB -0.040 38.577 38.487 0.218 0.000 0.961 106 N HN 0.356 nan 8.380 nan 0.000 0.443 107 A N 0.752 123.524 122.820 -0.080 0.000 1.986 107 A HA -0.146 4.167 4.320 -0.011 0.000 0.220 107 A C 0.726 178.125 177.584 -0.308 0.000 1.171 107 A CA 0.800 52.655 52.037 -0.303 0.000 0.640 107 A CB -0.346 18.265 19.000 -0.647 0.000 0.811 107 A HN 0.321 nan 8.150 nan 0.000 0.451 108 W N 0.034 121.310 121.300 -0.041 0.000 2.308 108 W HA 0.392 5.045 4.660 -0.011 0.000 0.311 108 W C 0.659 177.233 176.519 0.092 0.000 1.088 108 W CA -0.833 56.521 57.345 0.015 0.000 1.309 108 W CB 1.013 30.469 29.460 -0.007 0.000 1.229 108 W HN -0.015 nan 8.180 nan 0.000 0.427 109 V N 3.755 123.792 119.914 0.205 0.000 2.407 109 V HA -0.324 3.789 4.120 -0.011 0.000 0.248 109 V C 2.286 178.462 176.094 0.137 0.000 1.055 109 V CA 2.588 64.970 62.300 0.137 0.000 1.049 109 V CB -0.922 30.939 31.823 0.063 0.000 0.662 109 V HN 0.703 nan 8.190 nan 0.000 0.455 110 A N -1.044 121.875 122.820 0.165 0.000 1.972 110 A HA -0.265 4.048 4.320 -0.011 0.000 0.219 110 A C 1.921 179.575 177.584 0.116 0.000 1.169 110 A CA 1.762 53.862 52.037 0.106 0.000 0.635 110 A CB -0.795 18.287 19.000 0.136 0.000 0.810 110 A HN 0.753 nan 8.150 nan 0.000 0.446 111 W N 0.707 122.033 121.300 0.042 0.000 2.354 111 W HA -0.192 4.460 4.660 -0.012 0.000 0.315 111 W C 2.410 178.927 176.519 -0.003 0.000 1.206 111 W CA 2.102 59.437 57.345 -0.015 0.000 1.290 111 W CB -0.274 29.141 29.460 -0.074 0.000 1.152 111 W HN 0.297 nan 8.180 nan 0.000 0.489 112 R N 0.269 120.827 120.500 0.097 0.000 2.083 112 R HA -0.207 4.126 4.340 -0.011 0.000 0.237 112 R C 1.779 177.925 176.300 -0.257 0.000 1.137 112 R CA 2.091 58.090 56.100 -0.168 0.000 0.951 112 R CB -0.699 29.659 30.300 0.097 0.000 0.851 112 R HN 0.148 nan 8.270 nan 0.000 0.434 113 N N -0.131 118.480 118.700 -0.148 0.000 2.446 113 N HA -0.024 4.710 4.740 -0.011 0.000 0.179 113 N C 0.915 176.291 175.510 -0.224 0.000 1.054 113 N CA 0.829 53.782 53.050 -0.162 0.000 0.905 113 N CB 0.303 38.725 38.487 -0.109 0.000 0.973 113 N HN 0.337 nan 8.380 nan 0.000 0.448 114 R N -1.841 118.496 120.500 -0.272 0.000 2.513 114 R HA 0.313 4.646 4.340 -0.011 0.000 0.245 114 R C 0.948 177.124 176.300 -0.207 0.000 0.908 114 R CA 0.093 55.997 56.100 -0.327 0.000 1.023 114 R CB 0.471 30.418 30.300 -0.589 0.000 1.338 114 R HN 0.127 nan 8.270 nan 0.000 0.575 115 c N 0.725 119.143 118.600 -0.303 0.000 2.478 115 c HA 0.196 4.759 4.570 -0.011 0.000 0.397 115 c C 1.050 174.855 174.090 -0.476 0.000 1.360 115 c CA -0.451 55.714 56.329 -0.273 0.000 2.191 115 c CB 0.173 42.519 42.510 -0.273 0.000 2.654 115 c HN 0.249 nan 8.230 nan 0.000 0.548 116 K N 1.236 121.041 120.400 -0.991 0.000 2.491 116 K HA 0.293 4.606 4.320 -0.011 0.000 0.279 116 K C 1.179 177.560 176.600 -0.364 0.000 1.026 116 K CA 1.311 57.031 56.287 -0.946 0.000 1.070 116 K CB -0.166 31.610 32.500 -1.207 0.000 0.887 116 K HN 0.640 nan 8.250 nan 0.000 0.481 117 G N 2.404 111.102 108.800 -0.170 0.000 2.199 117 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.254 117 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.254 117 G C 0.244 175.119 174.900 -0.041 0.000 0.982 117 G CA 0.640 45.693 45.100 -0.078 0.000 0.632 117 G HN 0.861 nan 8.290 nan 0.000 0.529 118 T N -1.937 112.598 114.554 -0.032 0.000 2.862 118 T HA 0.528 4.871 4.350 -0.011 0.000 0.276 118 T C 0.039 174.779 174.700 0.066 0.000 0.974 118 T CA 0.341 62.454 62.100 0.022 0.000 0.966 118 T CB 1.814 70.716 68.868 0.057 0.000 1.072 118 T HN 0.108 nan 8.240 nan 0.000 0.538 119 D N 1.086 121.524 120.400 0.064 0.000 2.545 119 D HA 0.099 4.733 4.640 -0.011 0.000 0.227 119 D C 1.519 177.890 176.300 0.117 0.000 1.150 119 D CA -0.427 53.610 54.000 0.063 0.000 1.046 119 D CB -0.487 40.322 40.800 0.014 0.000 1.098 119 D HN 0.507 nan 8.370 nan 0.000 0.502 120 V N 1.322 121.355 119.914 0.198 0.000 3.141 120 V HA -0.133 3.980 4.120 -0.011 0.000 0.265 120 V C 2.050 178.336 176.094 0.320 0.000 1.126 120 V CA 0.984 63.512 62.300 0.379 0.000 1.141 120 V CB -0.413 31.609 31.823 0.332 0.000 0.743 120 V HN 0.470 nan 8.190 nan 0.000 0.492 121 Q N 1.912 121.814 119.800 0.170 0.000 2.226 121 Q HA -0.172 4.161 4.340 -0.011 0.000 0.204 121 Q C 2.110 178.158 176.000 0.081 0.000 0.975 121 Q CA 2.248 58.128 55.803 0.128 0.000 0.866 121 Q CB -0.372 28.413 28.738 0.079 0.000 0.915 121 Q HN 0.687 nan 8.270 nan 0.000 0.440 122 A N 0.412 123.224 122.820 -0.013 0.000 1.986 122 A HA -0.193 4.120 4.320 -0.011 0.000 0.220 122 A C 1.668 179.145 177.584 -0.178 0.000 1.171 122 A CA 1.406 53.349 52.037 -0.157 0.000 0.640 122 A CB -1.402 17.409 19.000 -0.316 0.000 0.811 122 A HN 0.637 nan 8.150 nan 0.000 0.451 123 W N 0.209 121.543 121.300 0.057 0.000 2.468 123 W HA -0.023 4.629 4.660 -0.013 0.000 0.262 123 W C 1.726 178.271 176.519 0.044 0.000 1.241 123 W CA 0.941 58.323 57.345 0.062 0.000 1.232 123 W CB -0.175 29.332 29.460 0.079 0.000 1.124 123 W HN 0.529 nan 8.180 nan 0.000 0.597 124 I N -0.699 119.991 120.570 0.201 0.000 4.025 124 I HA 0.264 4.427 4.170 -0.011 0.000 0.336 124 I C 1.251 177.408 176.117 0.066 0.000 1.390 124 I CA -0.595 60.781 61.300 0.127 0.000 1.099 124 I CB -0.592 37.477 38.000 0.115 0.000 1.049 124 I HN -0.233 nan 8.210 nan 0.000 0.394 125 R N 2.533 123.056 120.500 0.038 0.000 2.537 125 R HA 0.067 4.400 4.340 -0.011 0.000 0.281 125 R C 1.003 177.310 176.300 0.011 0.000 0.988 125 R CA 1.441 57.545 56.100 0.006 0.000 1.077 125 R CB 0.119 30.399 30.300 -0.034 0.000 0.932 125 R HN 0.545 nan 8.270 nan 0.000 0.409 126 G N 2.581 111.386 108.800 0.008 0.000 2.212 126 G HA2 -0.331 3.622 3.960 -0.011 0.000 0.266 126 G HA3 -0.331 3.622 3.960 -0.011 0.000 0.266 126 G C 0.113 175.020 174.900 0.012 0.000 0.978 126 G CA 0.317 45.421 45.100 0.008 0.000 0.632 126 G HN 0.742 nan 8.290 nan 0.000 0.537 127 c N 1.780 120.391 118.600 0.018 0.000 2.527 127 c HA 0.568 5.132 4.570 -0.011 0.000 0.396 127 c C 1.158 175.256 174.090 0.013 0.000 1.289 127 c CA -0.801 55.538 56.329 0.016 0.000 2.047 127 c CB 0.376 42.898 42.510 0.020 0.000 2.568 127 c HN 0.471 nan 8.230 nan 0.000 0.573 128 R N 3.053 123.558 120.500 0.008 0.000 2.291 128 R HA 0.529 4.863 4.340 -0.011 0.000 0.333 128 R C -0.708 175.595 176.300 0.004 0.000 1.082 128 R CA 0.179 56.282 56.100 0.006 0.000 0.948 128 R CB 0.019 30.320 30.300 0.003 0.000 1.009 128 R HN 0.595 nan 8.270 nan 0.000 0.460 129 L N 0.000 121.227 121.223 0.007 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.065 42.059 0.010 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502