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 1lz9_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 0.000 176.639 176.600 0.065 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 2 V N 4.946 124.877 119.914 0.028 0.000 2.347 2 V HA 0.436 4.550 4.120 -0.011 0.000 0.280 2 V C -0.387 175.756 176.094 0.081 0.000 1.021 2 V CA -0.508 61.868 62.300 0.127 0.000 0.847 2 V CB 0.460 32.346 31.823 0.106 0.000 0.990 2 V HN 0.564 nan 8.190 nan 0.000 0.444 3 F N 2.665 122.649 119.950 0.057 0.000 2.382 3 F HA 0.588 5.118 4.527 0.005 0.000 0.331 3 F C 1.274 177.052 175.800 -0.037 0.000 1.121 3 F CA 0.481 58.460 58.000 -0.034 0.000 1.183 3 F CB 0.883 39.800 39.000 -0.138 0.000 1.207 3 F HN 0.546 nan 8.300 nan 0.000 0.555 4 G N 1.454 110.300 108.800 0.077 0.000 2.562 4 G HA2 0.224 4.177 3.960 -0.011 0.000 0.275 4 G HA3 0.224 4.177 3.960 -0.011 0.000 0.275 4 G C 0.710 175.513 174.900 -0.161 0.000 1.196 4 G CA -0.551 44.568 45.100 0.032 0.000 0.908 4 G HN 0.740 nan 8.290 nan 0.000 0.524 5 R N -0.585 119.816 120.500 -0.164 0.000 2.062 5 R HA -0.092 4.242 4.340 -0.011 0.000 0.231 5 R C 2.455 178.654 176.300 -0.167 0.000 1.136 5 R CA 1.906 57.820 56.100 -0.311 0.000 0.948 5 R CB -0.626 29.743 30.300 0.114 0.000 0.845 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 c N 0.764 119.342 118.600 -0.036 0.000 2.432 6 c HA -0.029 4.534 4.570 -0.011 0.000 0.280 6 c C 2.457 176.541 174.090 -0.010 0.000 1.353 6 c CA 0.621 56.941 56.329 -0.015 0.000 1.766 6 c CB -0.813 41.704 42.510 0.011 0.000 1.924 6 c HN 0.644 nan 8.230 nan 0.000 0.509 7 E N 0.775 120.982 120.200 0.012 0.000 2.051 7 E HA -0.238 4.106 4.350 -0.011 0.000 0.192 7 E C 2.048 178.736 176.600 0.146 0.000 0.991 7 E CA 1.088 57.548 56.400 0.100 0.000 0.799 7 E CB -0.181 29.596 29.700 0.129 0.000 0.748 7 E HN 0.515 nan 8.360 nan 0.000 0.449 8 L N 0.792 122.031 121.223 0.027 0.000 2.083 8 L HA -0.056 4.277 4.340 -0.011 0.000 0.209 8 L C 2.239 178.977 176.870 -0.220 0.000 1.083 8 L CA 2.004 56.672 54.840 -0.285 0.000 0.752 8 L CB -0.605 41.093 42.059 -0.601 0.000 0.899 8 L HN 0.188 nan 8.230 nan 0.000 0.433 9 A N -0.519 122.221 122.820 -0.133 0.000 1.940 9 A HA -0.125 4.189 4.320 -0.011 0.000 0.219 9 A C 2.437 180.003 177.584 -0.031 0.000 1.176 9 A CA 1.799 53.803 52.037 -0.055 0.000 0.631 9 A CB -1.056 17.945 19.000 0.001 0.000 0.814 9 A HN 0.562 nan 8.150 nan 0.000 0.446 10 A N -0.273 122.539 122.820 -0.013 0.000 1.897 10 A HA 0.250 4.563 4.320 -0.011 0.000 0.215 10 A C 2.503 180.097 177.584 0.016 0.000 1.181 10 A CA 1.814 53.857 52.037 0.010 0.000 0.620 10 A CB -0.998 18.019 19.000 0.029 0.000 0.821 10 A HN 1.033 nan 8.150 nan 0.000 0.443 11 A N -0.493 122.342 122.820 0.025 0.000 1.908 11 A HA -0.155 4.159 4.320 -0.011 0.000 0.218 11 A C 2.260 179.879 177.584 0.059 0.000 1.181 11 A CA 1.882 53.962 52.037 0.072 0.000 0.627 11 A CB -0.546 18.462 19.000 0.015 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.445 12 M N -1.109 118.437 119.600 -0.089 0.000 2.175 12 M HA -0.137 4.336 4.480 -0.011 0.000 0.264 12 M C 2.287 178.537 176.300 -0.083 0.000 1.063 12 M CA 1.981 57.198 55.300 -0.138 0.000 1.119 12 M CB -0.220 32.273 32.600 -0.178 0.000 1.377 12 M HN 0.490 nan 8.290 nan 0.000 0.415 13 K N 0.244 120.620 120.400 -0.041 0.000 2.103 13 K HA -0.192 4.122 4.320 -0.011 0.000 0.204 13 K C 2.042 178.618 176.600 -0.042 0.000 1.052 13 K CA 1.240 57.509 56.287 -0.030 0.000 0.945 13 K CB 0.036 32.533 32.500 -0.006 0.000 0.722 13 K HN -0.002 nan 8.250 nan 0.000 0.443 14 R N 0.202 120.675 120.500 -0.045 0.000 2.105 14 R HA -0.130 4.204 4.340 -0.011 0.000 0.239 14 R C 1.102 177.261 176.300 -0.236 0.000 1.135 14 R CA 1.914 57.936 56.100 -0.129 0.000 0.967 14 R CB -0.379 29.840 30.300 -0.135 0.000 0.861 14 R HN 0.378 nan 8.270 nan 0.000 0.442 15 H N -1.581 117.421 119.070 -0.113 0.000 2.533 15 H HA 0.302 4.851 4.556 -0.012 0.000 0.271 15 H C 0.740 175.967 175.328 -0.169 0.000 1.000 15 H CA 0.779 56.743 56.048 -0.141 0.000 1.149 15 H CB 0.747 30.402 29.762 -0.179 0.000 1.375 15 H HN 0.502 nan 8.280 nan 0.000 0.582 16 G N 0.252 109.010 108.800 -0.071 0.000 2.131 16 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.223 16 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.223 16 G C 0.836 175.673 174.900 -0.105 0.000 0.990 16 G CA 0.293 45.361 45.100 -0.054 0.000 0.671 16 G HN 0.316 nan 8.290 nan 0.000 0.521 17 L N 1.432 122.519 121.223 -0.228 0.000 2.509 17 L HA 0.304 4.637 4.340 -0.011 0.000 0.222 17 L C 1.320 178.075 176.870 -0.193 0.000 1.123 17 L CA 1.044 55.606 54.840 -0.462 0.000 0.856 17 L CB -0.052 41.475 42.059 -0.887 0.000 0.985 17 L HN 0.515 nan 8.230 nan 0.000 0.456 18 D N -1.207 119.185 120.400 -0.012 0.000 2.346 18 D HA -0.024 4.610 4.640 -0.011 0.000 0.260 18 D C 0.694 177.093 176.300 0.164 0.000 1.252 18 D CA 0.155 54.229 54.000 0.123 0.000 0.895 18 D CB 0.105 40.953 40.800 0.081 0.000 1.097 18 D HN 0.067 nan 8.370 nan 0.000 0.489 19 N N 1.618 120.470 118.700 0.254 0.000 2.800 19 N HA -0.272 4.462 4.740 -0.011 0.000 0.250 19 N C -1.128 174.520 175.510 0.230 0.000 1.078 19 N CA 0.367 53.548 53.050 0.219 0.000 0.804 19 N CB -1.780 36.770 38.487 0.105 0.000 1.135 19 N HN 0.674 nan 8.380 nan 0.000 0.565 20 Y N 2.182 122.619 120.300 0.228 0.000 2.569 20 Y HA 0.055 4.599 4.550 -0.010 0.000 0.332 20 Y C 1.241 177.342 175.900 0.335 0.000 1.120 20 Y CA 0.428 58.638 58.100 0.182 0.000 1.416 20 Y CB 0.386 38.853 38.460 0.013 0.000 1.210 20 Y HN 0.077 nan 8.280 nan 0.000 0.528 21 R N 4.073 124.418 120.500 -0.258 0.000 3.641 21 R HA -0.219 4.115 4.340 -0.011 0.000 0.286 21 R C 1.000 177.324 176.300 0.039 0.000 1.153 21 R CA 0.961 57.040 56.100 -0.035 0.000 0.775 21 R CB -2.139 28.282 30.300 0.202 0.000 1.215 21 R HN 1.380 nan 8.270 nan 0.000 0.474 22 G N -1.253 107.535 108.800 -0.019 0.000 2.184 22 G HA2 -0.374 3.579 3.960 -0.011 0.000 0.264 22 G HA3 -0.374 3.579 3.960 -0.011 0.000 0.264 22 G C -0.161 174.614 174.900 -0.209 0.000 0.975 22 G CA 0.594 45.611 45.100 -0.139 0.000 0.642 22 G HN 0.423 nan 8.290 nan 0.000 0.536 23 Y N 2.445 122.822 120.300 0.128 0.000 2.454 23 Y HA 0.502 5.045 4.550 -0.011 0.000 0.345 23 Y C 1.290 177.294 175.900 0.173 0.000 0.970 23 Y CA -0.214 57.920 58.100 0.055 0.000 1.204 23 Y CB 0.928 39.258 38.460 -0.217 0.000 1.122 23 Y HN 0.371 nan 8.280 nan 0.000 0.514 24 S N 2.426 118.259 115.700 0.221 0.000 2.566 24 S HA -0.050 4.414 4.470 -0.011 0.000 0.280 24 S C 1.207 175.981 174.600 0.290 0.000 1.343 24 S CA -0.749 57.583 58.200 0.220 0.000 1.036 24 S CB 0.769 64.057 63.200 0.147 0.000 0.866 24 S HN 0.772 nan 8.310 nan 0.000 0.526 25 L N 3.252 124.648 121.223 0.289 0.000 2.089 25 L HA 0.010 4.343 4.340 -0.011 0.000 0.213 25 L C 2.454 179.477 176.870 0.255 0.000 1.079 25 L CA 2.519 57.546 54.840 0.311 0.000 0.758 25 L CB -1.479 40.692 42.059 0.187 0.000 0.891 25 L HN 1.018 nan 8.230 nan 0.000 0.433 26 G N -1.169 107.761 108.800 0.217 0.000 2.448 26 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.219 26 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.219 26 G C 1.482 176.484 174.900 0.171 0.000 1.127 26 G CA 0.798 46.047 45.100 0.248 0.000 0.766 26 G HN 0.490 nan 8.290 nan 0.000 0.552 27 N N 0.004 118.771 118.700 0.112 0.000 2.216 27 N HA -0.090 4.644 4.740 -0.011 0.000 0.183 27 N C 1.955 177.305 175.510 -0.267 0.000 1.017 27 N CA 0.994 54.051 53.050 0.011 0.000 0.861 27 N CB -0.218 38.201 38.487 -0.113 0.000 0.986 27 N HN 0.567 nan 8.380 nan 0.000 0.428 28 W N 1.268 122.508 121.300 -0.100 0.000 2.381 28 W HA -0.041 4.613 4.660 -0.011 0.000 0.301 28 W C 2.308 178.690 176.519 -0.228 0.000 1.205 28 W CA 0.118 57.311 57.345 -0.253 0.000 1.285 28 W CB -0.727 28.592 29.460 -0.235 0.000 1.133 28 W HN -0.198 nan 8.180 nan 0.000 0.521 29 V N -0.394 119.565 119.914 0.074 0.000 2.407 29 V HA -0.337 3.777 4.120 -0.011 0.000 0.248 29 V C 2.160 178.098 176.094 -0.261 0.000 1.055 29 V CA 1.694 63.991 62.300 -0.005 0.000 1.049 29 V CB -1.286 30.599 31.823 0.104 0.000 0.662 29 V HN 0.442 nan 8.190 nan 0.000 0.455 30 c N 0.457 118.735 118.600 -0.537 0.000 2.446 30 c HA -0.044 4.520 4.570 -0.011 0.000 0.277 30 c C 3.104 176.872 174.090 -0.537 0.000 1.275 30 c CA 0.821 56.522 56.329 -1.046 0.000 1.727 30 c CB -1.159 40.966 42.510 -0.641 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.486 31 A N 0.589 123.264 122.820 -0.241 0.000 1.877 31 A HA 0.082 4.395 4.320 -0.011 0.000 0.216 31 A C 2.508 179.965 177.584 -0.211 0.000 1.186 31 A CA 2.367 54.308 52.037 -0.160 0.000 0.620 31 A CB -1.288 17.483 19.000 -0.381 0.000 0.822 31 A HN 0.865 nan 8.150 nan 0.000 0.443 32 A N 0.193 122.894 122.820 -0.199 0.000 1.873 32 A HA -0.261 4.052 4.320 -0.011 0.000 0.218 32 A C 2.073 179.506 177.584 -0.252 0.000 1.193 32 A CA 2.736 54.716 52.037 -0.095 0.000 0.629 32 A CB -0.591 18.455 19.000 0.078 0.000 0.826 32 A HN 0.512 nan 8.150 nan 0.000 0.447 33 K N -0.894 119.168 120.400 -0.564 0.000 2.059 33 K HA -0.181 4.132 4.320 -0.011 0.000 0.212 33 K C 1.304 177.409 176.600 -0.825 0.000 1.050 33 K CA 2.211 57.770 56.287 -1.214 0.000 0.927 33 K CB -0.605 30.850 32.500 -1.743 0.000 0.714 33 K HN 0.400 nan 8.250 nan 0.000 0.447 34 F N 0.729 120.476 119.950 -0.339 0.000 2.664 34 F HA 0.165 4.687 4.527 -0.009 0.000 0.296 34 F C 2.036 177.769 175.800 -0.112 0.000 1.125 34 F CA 0.412 58.297 58.000 -0.192 0.000 1.444 34 F CB -0.001 38.911 39.000 -0.147 0.000 1.114 34 F HN 0.063 nan 8.300 nan 0.000 0.576 35 E N -0.264 119.959 120.200 0.037 0.000 2.112 35 E HA -0.051 4.292 4.350 -0.011 0.000 0.190 35 E C 1.798 178.417 176.600 0.032 0.000 0.979 35 E CA 1.507 57.949 56.400 0.070 0.000 0.814 35 E CB -0.149 29.596 29.700 0.075 0.000 0.762 35 E HN 0.402 nan 8.360 nan 0.000 0.460 36 S N -1.051 114.632 115.700 -0.030 0.000 2.820 36 S HA 0.117 4.581 4.470 -0.011 0.000 0.265 36 S C 0.455 175.023 174.600 -0.052 0.000 1.043 36 S CA 0.078 58.272 58.200 -0.011 0.000 1.245 36 S CB 0.308 63.530 63.200 0.036 0.000 1.187 36 S HN 0.038 nan 8.310 nan 0.000 0.673 37 N N 1.062 119.635 118.700 -0.212 0.000 2.776 37 N HA -0.209 4.525 4.740 -0.011 0.000 0.250 37 N C -0.427 174.975 175.510 -0.179 0.000 1.112 37 N CA 0.964 53.824 53.050 -0.316 0.000 0.733 37 N CB -2.318 36.082 38.487 -0.145 0.000 1.097 37 N HN 0.625 nan 8.380 nan 0.000 0.558 38 F N -3.509 116.430 119.950 -0.018 0.000 2.988 38 F HA -0.259 4.261 4.527 -0.012 0.000 0.287 38 F C 0.745 176.610 175.800 0.108 0.000 0.781 38 F CA 0.639 58.654 58.000 0.025 0.000 1.221 38 F CB -2.123 36.917 39.000 0.068 0.000 1.392 38 F HN 0.357 nan 8.300 nan 0.000 0.425 39 N N 0.933 119.762 118.700 0.215 0.000 2.422 39 N HA 0.299 5.032 4.740 -0.011 0.000 0.266 39 N C 1.194 176.801 175.510 0.163 0.000 1.007 39 N CA 0.562 53.721 53.050 0.181 0.000 0.941 39 N CB 1.331 39.883 38.487 0.108 0.000 1.115 39 N HN 0.204 nan 8.380 nan 0.000 0.492 40 T N 0.893 115.560 114.554 0.189 0.000 2.915 40 T HA -0.130 4.213 4.350 -0.011 0.000 0.269 40 T C 0.957 175.731 174.700 0.124 0.000 1.071 40 T CA 1.221 63.417 62.100 0.159 0.000 1.132 40 T CB -0.098 68.879 68.868 0.182 0.000 0.878 40 T HN 0.600 nan 8.240 nan 0.000 0.479 41 Q N 0.996 120.861 119.800 0.109 0.000 2.280 41 Q HA 0.497 4.831 4.340 -0.011 0.000 0.202 41 Q C 0.692 176.743 176.000 0.085 0.000 0.903 41 Q CA -0.334 55.528 55.803 0.097 0.000 0.948 41 Q CB 0.130 28.914 28.738 0.077 0.000 1.058 41 Q HN 0.694 nan 8.270 nan 0.000 0.493 42 A N 1.680 124.548 122.820 0.079 0.000 2.498 42 A HA 0.281 4.594 4.320 -0.011 0.000 0.239 42 A C 0.473 178.069 177.584 0.020 0.000 1.068 42 A CA 0.328 52.394 52.037 0.047 0.000 0.766 42 A CB 0.194 19.222 19.000 0.046 0.000 1.003 42 A HN 0.254 nan 8.150 nan 0.000 0.497 43 T N 0.212 114.746 114.554 -0.035 0.000 2.903 43 T HA 0.718 5.061 4.350 -0.011 0.000 0.299 43 T C -0.968 173.652 174.700 -0.134 0.000 1.093 43 T CA -1.066 60.941 62.100 -0.155 0.000 1.002 43 T CB 1.643 70.396 68.868 -0.193 0.000 1.127 43 T HN 0.593 nan 8.240 nan 0.000 0.488 44 N N 0.569 119.161 118.700 -0.181 0.000 2.371 44 N HA 0.415 5.149 4.740 -0.011 0.000 0.280 44 N C -1.403 174.034 175.510 -0.122 0.000 1.084 44 N CA -0.728 52.260 53.050 -0.102 0.000 0.892 44 N CB 3.010 41.467 38.487 -0.051 0.000 1.653 44 N HN 0.641 nan 8.380 nan 0.000 0.480 45 R N 1.039 121.491 120.500 -0.080 0.000 2.357 45 R HA 0.352 4.686 4.340 -0.011 0.000 0.296 45 R C -0.361 175.921 176.300 -0.030 0.000 1.052 45 R CA -0.116 55.948 56.100 -0.059 0.000 0.988 45 R CB 0.330 30.607 30.300 -0.039 0.000 1.025 45 R HN 0.556 nan 8.270 nan 0.000 0.469 46 N N -0.320 118.368 118.700 -0.019 0.000 2.458 46 N HA 0.122 4.855 4.740 -0.011 0.000 0.271 46 N C 0.541 176.050 175.510 -0.001 0.000 1.210 46 N CA -0.171 52.879 53.050 -0.001 0.000 0.978 46 N CB 1.280 39.775 38.487 0.014 0.000 1.206 46 N HN 0.723 nan 8.380 nan 0.000 0.536 47 T N -2.818 111.739 114.554 0.004 0.000 2.962 47 T HA -0.169 4.175 4.350 -0.011 0.000 0.270 47 T C 0.981 175.680 174.700 -0.002 0.000 1.088 47 T CA 1.161 63.262 62.100 0.001 0.000 1.127 47 T CB -0.320 68.551 68.868 0.005 0.000 0.883 47 T HN 0.667 nan 8.240 nan 0.000 0.493 48 D N 0.781 121.179 120.400 -0.003 0.000 2.340 48 D HA 0.239 4.872 4.640 -0.011 0.000 0.220 48 D C 1.709 177.997 176.300 -0.020 0.000 1.039 48 D CA 0.636 54.629 54.000 -0.011 0.000 0.866 48 D CB -0.627 40.166 40.800 -0.011 0.000 0.913 48 D HN 0.571 nan 8.370 nan 0.000 0.523 49 G N -0.041 108.750 108.800 -0.015 0.000 2.234 49 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.235 49 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.235 49 G C 0.600 175.493 174.900 -0.011 0.000 0.997 49 G CA 0.408 45.498 45.100 -0.015 0.000 0.623 49 G HN 0.784 nan 8.290 nan 0.000 0.514 50 S N -0.387 115.305 115.700 -0.014 0.000 2.633 50 S HA 0.731 5.194 4.470 -0.011 0.000 0.257 50 S C 0.093 174.701 174.600 0.012 0.000 1.265 50 S CA 0.812 59.014 58.200 0.003 0.000 0.980 50 S CB 1.742 64.939 63.200 -0.004 0.000 1.017 50 S HN 0.811 nan 8.310 nan 0.000 0.577 51 T N 0.560 115.137 114.554 0.039 0.000 2.900 51 T HA 0.503 4.846 4.350 -0.011 0.000 0.303 51 T C -1.849 172.770 174.700 -0.135 0.000 1.142 51 T CA -0.682 61.351 62.100 -0.112 0.000 1.007 51 T CB 1.619 70.342 68.868 -0.242 0.000 1.156 51 T HN 0.609 nan 8.240 nan 0.000 0.490 52 D N 1.068 121.320 120.400 -0.246 0.000 2.192 52 D HA 0.510 5.144 4.640 -0.011 0.000 0.246 52 D C -1.129 174.988 176.300 -0.305 0.000 1.042 52 D CA -0.050 53.890 54.000 -0.100 0.000 0.847 52 D CB 1.275 42.075 40.800 0.001 0.000 1.186 52 D HN 0.399 nan 8.370 nan 0.000 0.461 53 Y N 0.271 120.630 120.300 0.097 0.000 2.406 53 Y HA 0.531 5.074 4.550 -0.012 0.000 0.340 53 Y C 0.986 176.936 175.900 0.083 0.000 0.975 53 Y CA -0.401 57.747 58.100 0.080 0.000 1.056 53 Y CB 2.265 40.769 38.460 0.073 0.000 1.210 53 Y HN 0.640 nan 8.280 nan 0.000 0.448 54 G N 1.535 110.460 108.800 0.209 0.000 2.698 54 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.225 54 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.225 54 G C 0.635 175.602 174.900 0.112 0.000 1.345 54 G CA -0.298 44.893 45.100 0.153 0.000 0.871 54 G HN 1.112 nan 8.290 nan 0.000 0.540 55 I N -1.936 118.681 120.570 0.077 0.000 2.657 55 I HA 0.166 4.330 4.170 -0.011 0.000 0.261 55 I C 1.758 177.895 176.117 0.033 0.000 1.212 55 I CA 1.589 62.919 61.300 0.049 0.000 1.453 55 I CB -0.270 37.717 38.000 -0.022 0.000 1.092 55 I HN 0.298 nan 8.210 nan 0.000 0.452 56 L N 0.842 122.106 121.223 0.068 0.000 3.122 56 L HA 0.265 4.598 4.340 -0.011 0.000 0.274 56 L C -0.028 177.045 176.870 0.340 0.000 1.222 56 L CA -0.212 54.698 54.840 0.117 0.000 1.028 56 L CB 0.160 42.257 42.059 0.063 0.000 1.386 56 L HN 0.198 nan 8.230 nan 0.000 0.578 57 Q N 1.237 121.168 119.800 0.219 0.000 2.443 57 Q HA -0.172 4.161 4.340 -0.011 0.000 0.337 57 Q C -0.267 175.886 176.000 0.254 0.000 1.401 57 Q CA 1.042 56.974 55.803 0.215 0.000 0.943 57 Q CB -1.593 27.255 28.738 0.183 0.000 1.177 57 Q HN 0.511 nan 8.270 nan 0.000 0.394 58 I N 1.098 121.825 120.570 0.262 0.000 2.371 58 I HA 0.134 4.298 4.170 -0.011 0.000 0.290 58 I C 1.004 177.322 176.117 0.336 0.000 1.028 58 I CA -0.350 61.094 61.300 0.240 0.000 1.345 58 I CB 0.821 38.933 38.000 0.187 0.000 1.407 58 I HN 0.078 nan 8.210 nan 0.000 0.501 59 N N 3.371 122.306 118.700 0.390 0.000 2.509 59 N HA 0.116 4.850 4.740 -0.011 0.000 0.287 59 N C 0.815 176.541 175.510 0.361 0.000 1.121 59 N CA -0.253 53.016 53.050 0.366 0.000 0.977 59 N CB 1.574 40.274 38.487 0.354 0.000 1.167 59 N HN 0.603 nan 8.380 nan 0.000 0.476 60 S N 2.204 118.065 115.700 0.268 0.000 2.561 60 S HA -0.028 4.436 4.470 -0.011 0.000 0.225 60 S C 1.657 176.237 174.600 -0.032 0.000 0.977 60 S CA 0.148 58.446 58.200 0.163 0.000 0.926 60 S CB 0.124 63.455 63.200 0.217 0.000 0.769 60 S HN 0.579 nan 8.310 nan 0.000 0.533 61 R N 0.749 121.184 120.500 -0.108 0.000 2.096 61 R HA 0.020 4.354 4.340 -0.011 0.000 0.235 61 R C 1.018 176.817 176.300 -0.836 0.000 1.127 61 R CA 1.786 57.596 56.100 -0.484 0.000 0.968 61 R CB -0.526 29.512 30.300 -0.436 0.000 0.861 61 R HN 0.654 nan 8.270 nan 0.000 0.440 62 W N -3.358 117.725 121.300 -0.361 0.000 2.904 62 W HA 0.264 4.917 4.660 -0.012 0.000 0.265 62 W C 1.173 177.247 176.519 -0.742 0.000 1.138 62 W CA -0.570 56.325 57.345 -0.750 0.000 1.455 62 W CB -0.149 28.410 29.460 -1.502 0.000 0.924 62 W HN -0.002 nan 8.180 nan 0.000 0.619 63 W N -0.289 121.114 121.300 0.171 0.000 2.842 63 W HA 0.275 4.929 4.660 -0.011 0.000 0.267 63 W C 0.640 177.189 176.519 0.050 0.000 1.219 63 W CA -0.055 57.358 57.345 0.113 0.000 1.458 63 W CB -0.063 29.460 29.460 0.105 0.000 1.006 63 W HN -0.324 nan 8.180 nan 0.000 0.603 64 c N -0.620 118.092 118.600 0.186 0.000 3.090 64 c HA 0.686 5.250 4.570 -0.011 0.000 0.305 64 c C -0.654 173.433 174.090 -0.004 0.000 1.292 64 c CA -1.331 55.044 56.329 0.076 0.000 1.482 64 c CB 0.978 43.502 42.510 0.024 0.000 1.897 64 c HN 0.174 nan 8.230 nan 0.000 0.469 65 N N 0.646 119.320 118.700 -0.044 0.000 2.419 65 N HA 0.530 5.263 4.740 -0.011 0.000 0.277 65 N C -0.043 175.411 175.510 -0.092 0.000 1.006 65 N CA -0.127 52.890 53.050 -0.056 0.000 0.923 65 N CB 1.099 39.559 38.487 -0.045 0.000 1.140 65 N HN 0.858 nan 8.380 nan 0.000 0.488 66 D N 1.975 122.337 120.400 -0.062 0.000 2.503 66 D HA 0.220 4.854 4.640 -0.011 0.000 0.218 66 D C 1.104 177.398 176.300 -0.010 0.000 1.183 66 D CA 0.161 54.128 54.000 -0.055 0.000 0.827 66 D CB -0.185 40.627 40.800 0.020 0.000 1.034 66 D HN 0.708 nan 8.370 nan 0.000 0.510 67 G N 1.989 110.778 108.800 -0.018 0.000 2.234 67 G HA2 -0.367 3.586 3.960 -0.011 0.000 0.260 67 G HA3 -0.367 3.586 3.960 -0.011 0.000 0.260 67 G C 0.858 175.753 174.900 -0.008 0.000 0.987 67 G CA 0.332 45.423 45.100 -0.014 0.000 0.625 67 G HN 0.630 nan 8.290 nan 0.000 0.532 68 R N -0.544 119.958 120.500 0.003 0.000 2.615 68 R HA 0.445 4.779 4.340 -0.011 0.000 0.448 68 R C -0.556 175.741 176.300 -0.004 0.000 1.009 68 R CA 0.133 56.234 56.100 0.003 0.000 1.111 68 R CB 0.014 30.326 30.300 0.021 0.000 1.461 68 R HN 0.163 nan 8.270 nan 0.000 0.587 69 T N 2.494 117.035 114.554 -0.021 0.000 2.977 69 T HA 0.339 4.683 4.350 -0.011 0.000 0.346 69 T C -2.637 172.015 174.700 -0.080 0.000 1.140 69 T CA -1.580 60.492 62.100 -0.047 0.000 1.040 69 T CB 1.792 70.630 68.868 -0.051 0.000 1.046 69 T HN -0.016 nan 8.240 nan 0.000 0.494 70 P HA 0.335 nan 4.420 nan 0.000 0.267 70 P C 1.133 178.363 177.300 -0.117 0.000 1.209 70 P CA 0.898 63.949 63.100 -0.082 0.000 0.763 70 P CB 0.568 32.232 31.700 -0.061 0.000 0.816 71 G N 2.033 110.760 108.800 -0.122 0.000 2.213 71 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.236 71 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.236 71 G C 0.473 175.237 174.900 -0.228 0.000 0.991 71 G CA 0.207 45.216 45.100 -0.152 0.000 0.629 71 G HN 0.740 nan 8.290 nan 0.000 0.517 72 S N 0.608 116.161 115.700 -0.245 0.000 2.624 72 S HA 0.800 5.264 4.470 -0.011 0.000 0.263 72 S C 0.540 174.979 174.600 -0.268 0.000 1.287 72 S CA -0.368 57.625 58.200 -0.345 0.000 0.990 72 S CB 1.666 64.690 63.200 -0.294 0.000 0.950 72 S HN 0.517 nan 8.310 nan 0.000 0.561 73 R N 0.733 121.042 120.500 -0.319 0.000 2.782 73 R HA 0.494 4.827 4.340 -0.011 0.000 0.258 73 R C -0.674 175.544 176.300 -0.137 0.000 1.055 73 R CA -0.805 55.178 56.100 -0.196 0.000 1.065 73 R CB 0.124 30.331 30.300 -0.155 0.000 1.172 73 R HN 0.804 nan 8.270 nan 0.000 0.510 74 N N 1.304 119.961 118.700 -0.072 0.000 2.752 74 N HA 0.163 4.896 4.740 -0.011 0.000 0.260 74 N C -0.027 175.506 175.510 0.038 0.000 1.562 74 N CA -0.039 53.007 53.050 -0.008 0.000 0.788 74 N CB 0.154 38.635 38.487 -0.010 0.000 1.192 74 N HN 0.515 nan 8.380 nan 0.000 0.503 75 L N -0.273 120.980 121.223 0.050 0.000 2.478 75 L HA 0.069 4.403 4.340 -0.011 0.000 0.223 75 L C 1.506 178.514 176.870 0.230 0.000 1.140 75 L CA 0.452 55.361 54.840 0.115 0.000 0.842 75 L CB -0.042 42.039 42.059 0.036 0.000 0.953 75 L HN 0.457 nan 8.230 nan 0.000 0.452 76 c N 0.059 118.826 118.600 0.278 0.000 2.500 76 c HA 0.043 4.607 4.570 -0.011 0.000 0.273 76 c C 0.984 175.136 174.090 0.103 0.000 1.428 76 c CA -0.227 56.219 56.329 0.196 0.000 1.766 76 c CB -1.668 40.959 42.510 0.194 0.000 1.817 76 c HN 0.689 nan 8.230 nan 0.000 0.543 77 N N 0.774 119.524 118.700 0.084 0.000 2.708 77 N HA -0.166 4.567 4.740 -0.011 0.000 0.255 77 N C -0.770 174.757 175.510 0.028 0.000 1.046 77 N CA 0.856 53.933 53.050 0.045 0.000 0.715 77 N CB -1.330 37.179 38.487 0.037 0.000 0.895 77 N HN 0.786 nan 8.380 nan 0.000 0.545 78 I N -5.107 115.475 120.570 0.021 0.000 2.908 78 I HA 0.636 4.799 4.170 -0.011 0.000 0.300 78 I C -2.827 173.273 176.117 -0.029 0.000 1.385 78 I CA -2.588 58.711 61.300 -0.002 0.000 1.004 78 I CB 2.437 40.438 38.000 0.001 0.000 1.309 78 I HN -0.303 nan 8.210 nan 0.000 0.449 79 P HA 0.140 nan 4.420 nan 0.000 0.268 79 P C 0.527 177.732 177.300 -0.159 0.000 1.204 79 P CA -0.154 62.891 63.100 -0.092 0.000 0.768 79 P CB 0.913 32.567 31.700 -0.076 0.000 0.842 80 c N 1.757 120.184 118.600 -0.288 0.000 2.411 80 c HA -0.141 4.422 4.570 -0.011 0.000 0.279 80 c C 2.908 176.723 174.090 -0.458 0.000 1.288 80 c CA 1.745 57.737 56.329 -0.561 0.000 1.764 80 c CB -1.819 39.901 42.510 -1.317 0.000 1.974 80 c HN 0.711 nan 8.230 nan 0.000 0.498 81 S N 2.172 117.692 115.700 -0.301 0.000 2.402 81 S HA -0.203 4.260 4.470 -0.011 0.000 0.233 81 S C 1.953 176.518 174.600 -0.058 0.000 1.030 81 S CA 1.501 59.626 58.200 -0.125 0.000 1.003 81 S CB -0.602 62.560 63.200 -0.064 0.000 0.813 81 S HN 0.670 nan 8.310 nan 0.000 0.477 82 A N 2.135 124.917 122.820 -0.064 0.000 1.986 82 A HA 0.020 4.334 4.320 -0.011 0.000 0.220 82 A C 2.211 179.787 177.584 -0.014 0.000 1.171 82 A CA 1.614 53.632 52.037 -0.031 0.000 0.640 82 A CB -0.929 18.051 19.000 -0.034 0.000 0.811 82 A HN 0.618 nan 8.150 nan 0.000 0.451 83 L N -1.010 120.204 121.223 -0.014 0.000 2.622 83 L HA 0.017 4.351 4.340 -0.011 0.000 0.233 83 L C 1.305 178.224 176.870 0.082 0.000 1.156 83 L CA 0.306 55.168 54.840 0.037 0.000 0.866 83 L CB -0.235 41.870 42.059 0.078 0.000 0.980 83 L HN 0.356 nan 8.230 nan 0.000 0.448 84 L N -1.775 119.495 121.223 0.078 0.000 2.808 84 L HA 0.178 4.512 4.340 -0.011 0.000 0.246 84 L C 1.139 178.055 176.870 0.077 0.000 1.153 84 L CA -0.200 54.703 54.840 0.105 0.000 0.956 84 L CB 0.462 42.595 42.059 0.122 0.000 1.270 84 L HN 0.042 nan 8.230 nan 0.000 0.528 85 S N -0.005 115.727 115.700 0.054 0.000 2.579 85 S HA 0.010 4.474 4.470 -0.011 0.000 0.275 85 S C 1.543 176.190 174.600 0.078 0.000 1.345 85 S CA 0.165 58.394 58.200 0.049 0.000 1.031 85 S CB 1.121 64.337 63.200 0.027 0.000 0.892 85 S HN 0.404 nan 8.310 nan 0.000 0.529 86 S N 1.679 117.421 115.700 0.070 0.000 2.474 86 S HA -0.052 4.411 4.470 -0.011 0.000 0.235 86 S C 0.378 175.062 174.600 0.141 0.000 0.997 86 S CA 0.487 58.742 58.200 0.093 0.000 0.949 86 S CB -0.320 62.889 63.200 0.016 0.000 0.766 86 S HN 0.791 nan 8.310 nan 0.000 0.517 87 D N 1.883 122.335 120.400 0.087 0.000 2.317 87 D HA 0.197 4.830 4.640 -0.011 0.000 0.234 87 D C 0.989 177.279 176.300 -0.016 0.000 1.112 87 D CA -0.885 53.157 54.000 0.069 0.000 0.840 87 D CB 0.853 41.681 40.800 0.046 0.000 1.078 87 D HN 0.401 nan 8.370 nan 0.000 0.486 88 I N 1.073 121.577 120.570 -0.110 0.000 3.550 88 I HA -0.029 4.134 4.170 -0.011 0.000 0.295 88 I C 1.001 176.893 176.117 -0.375 0.000 1.291 88 I CA -0.062 61.085 61.300 -0.255 0.000 1.298 88 I CB -0.307 37.458 38.000 -0.393 0.000 1.026 88 I HN 0.110 nan 8.210 nan 0.000 0.491 89 T N 1.934 116.275 114.554 -0.354 0.000 2.699 89 T HA -0.195 4.149 4.350 -0.011 0.000 0.268 89 T C 2.065 176.667 174.700 -0.162 0.000 1.036 89 T CA 2.046 63.983 62.100 -0.270 0.000 1.147 89 T CB -0.225 68.619 68.868 -0.040 0.000 0.862 89 T HN 0.667 nan 8.240 nan 0.000 0.446 90 A N 0.695 123.450 122.820 -0.108 0.000 2.066 90 A HA 0.027 4.340 4.320 -0.011 0.000 0.218 90 A C 2.573 180.106 177.584 -0.084 0.000 1.157 90 A CA 1.450 53.443 52.037 -0.074 0.000 0.670 90 A CB -0.544 18.433 19.000 -0.039 0.000 0.804 90 A HN 0.412 nan 8.150 nan 0.000 0.453 91 S N -0.539 115.095 115.700 -0.109 0.000 2.357 91 S HA -0.097 4.367 4.470 -0.011 0.000 0.221 91 S C 1.920 176.422 174.600 -0.164 0.000 1.031 91 S CA 1.346 59.489 58.200 -0.096 0.000 0.982 91 S CB -0.305 62.842 63.200 -0.088 0.000 0.853 91 S HN 0.345 nan 8.310 nan 0.000 0.458 92 V N 3.191 122.952 119.914 -0.255 0.000 2.295 92 V HA -0.171 3.943 4.120 -0.011 0.000 0.246 92 V C 2.061 177.968 176.094 -0.311 0.000 1.049 92 V CA 1.586 63.680 62.300 -0.343 0.000 1.024 92 V CB -0.784 30.811 31.823 -0.381 0.000 0.648 92 V HN 0.429 nan 8.190 nan 0.000 0.447 93 N N -0.578 117.993 118.700 -0.216 0.000 2.120 93 N HA -0.177 4.557 4.740 -0.011 0.000 0.188 93 N C 1.845 177.261 175.510 -0.157 0.000 1.024 93 N CA 1.758 54.701 53.050 -0.178 0.000 0.852 93 N CB -0.943 37.485 38.487 -0.097 0.000 1.003 93 N HN 0.543 nan 8.380 nan 0.000 0.424 94 c N 1.054 119.582 118.600 -0.119 0.000 2.440 94 c HA 0.177 4.740 4.570 -0.011 0.000 0.278 94 c C 2.775 176.756 174.090 -0.182 0.000 1.295 94 c CA 0.812 57.081 56.329 -0.101 0.000 1.738 94 c CB -1.229 41.260 42.510 -0.036 0.000 1.987 94 c HN 0.465 nan 8.230 nan 0.000 0.492 95 A N 0.366 123.112 122.820 -0.123 0.000 1.908 95 A HA -0.207 4.106 4.320 -0.011 0.000 0.218 95 A C 2.215 179.744 177.584 -0.091 0.000 1.181 95 A CA 1.859 53.911 52.037 0.025 0.000 0.627 95 A CB -0.584 18.386 19.000 -0.049 0.000 0.818 95 A HN 0.754 nan 8.150 nan 0.000 0.445 96 K N -0.300 119.898 120.400 -0.338 0.000 2.211 96 K HA -0.100 4.214 4.320 -0.011 0.000 0.203 96 K C 1.954 178.514 176.600 -0.067 0.000 1.050 96 K CA 1.365 57.397 56.287 -0.425 0.000 0.945 96 K CB -0.106 31.936 32.500 -0.763 0.000 0.732 96 K HN 0.468 nan 8.250 nan 0.000 0.451 97 K N 0.703 121.045 120.400 -0.096 0.000 2.057 97 K HA -0.058 4.256 4.320 -0.011 0.000 0.206 97 K C 2.043 178.559 176.600 -0.140 0.000 1.050 97 K CA 1.087 57.353 56.287 -0.036 0.000 0.935 97 K CB -0.074 32.438 32.500 0.021 0.000 0.715 97 K HN 0.082 nan 8.250 nan 0.000 0.439 98 I N 0.505 120.821 120.570 -0.423 0.000 2.226 98 I HA -0.231 3.932 4.170 -0.011 0.000 0.245 98 I C 2.254 178.228 176.117 -0.239 0.000 1.100 98 I CA 0.917 61.794 61.300 -0.705 0.000 1.374 98 I CB -0.140 37.218 38.000 -1.070 0.000 1.057 98 I HN -0.019 nan 8.210 nan 0.000 0.413 99 V N -0.425 119.519 119.914 0.050 0.000 3.380 99 V HA -0.111 4.003 4.120 -0.011 0.000 0.268 99 V C 2.012 178.212 176.094 0.176 0.000 1.168 99 V CA 1.568 63.984 62.300 0.193 0.000 1.156 99 V CB -0.025 32.071 31.823 0.456 0.000 0.785 99 V HN 0.332 nan 8.190 nan 0.000 0.487 100 S N -0.445 115.351 115.700 0.159 0.000 2.558 100 S HA -0.031 4.432 4.470 -0.011 0.000 0.217 100 S C 1.405 176.062 174.600 0.095 0.000 0.975 100 S CA 0.753 59.043 58.200 0.149 0.000 0.912 100 S CB -0.044 63.264 63.200 0.180 0.000 0.776 100 S HN 0.762 nan 8.310 nan 0.000 0.526 101 D N 0.465 120.906 120.400 0.069 0.000 2.347 101 D HA 0.144 4.777 4.640 -0.011 0.000 0.213 101 D C 1.391 177.713 176.300 0.037 0.000 0.985 101 D CA 1.050 55.095 54.000 0.076 0.000 0.879 101 D CB 0.053 40.917 40.800 0.107 0.000 0.919 101 D HN 0.425 nan 8.370 nan 0.000 0.526 102 G N -0.380 108.439 108.800 0.032 0.000 3.345 102 G HA2 -0.189 3.764 3.960 -0.011 0.000 0.199 102 G HA3 -0.189 3.764 3.960 -0.011 0.000 0.199 102 G C 0.748 175.666 174.900 0.029 0.000 1.057 102 G CA -0.209 44.905 45.100 0.023 0.000 0.865 102 G HN 0.158 nan 8.290 nan 0.000 0.449 103 N N 1.777 120.485 118.700 0.014 0.000 2.234 103 N HA 0.402 5.136 4.740 -0.011 0.000 0.227 103 N C 1.459 176.991 175.510 0.038 0.000 1.151 103 N CA 1.190 54.255 53.050 0.026 0.000 0.865 103 N CB 0.939 39.430 38.487 0.007 0.000 1.066 103 N HN 1.101 nan 8.380 nan 0.000 0.515 104 G N 1.907 110.737 108.800 0.050 0.000 2.602 104 G HA2 -0.359 3.595 3.960 -0.011 0.000 0.306 104 G HA3 -0.359 3.595 3.960 -0.011 0.000 0.306 104 G C 0.803 175.600 174.900 -0.171 0.000 1.301 104 G CA 0.456 45.588 45.100 0.053 0.000 0.974 104 G HN 0.298 nan 8.290 nan 0.000 0.547 105 M N 1.600 120.847 119.600 -0.589 0.000 2.618 105 M HA 0.068 4.541 4.480 -0.011 0.000 0.240 105 M C 1.838 177.968 176.300 -0.284 0.000 1.123 105 M CA 0.266 55.035 55.300 -0.886 0.000 1.060 105 M CB -0.257 30.906 32.600 -2.394 0.000 1.535 105 M HN 0.441 nan 8.290 nan 0.000 0.507 106 N N 0.865 119.579 118.700 0.023 0.000 2.512 106 N HA -0.022 4.712 4.740 -0.011 0.000 0.183 106 N C 1.568 177.139 175.510 0.102 0.000 1.073 106 N CA 0.732 53.934 53.050 0.254 0.000 0.911 106 N CB 0.111 38.727 38.487 0.216 0.000 0.964 106 N HN 0.344 nan 8.380 nan 0.000 0.447 107 A N 0.122 122.902 122.820 -0.066 0.000 2.067 107 A HA -0.090 4.223 4.320 -0.011 0.000 0.219 107 A C 0.636 178.050 177.584 -0.282 0.000 1.158 107 A CA 0.419 52.294 52.037 -0.269 0.000 0.661 107 A CB -0.189 18.448 19.000 -0.604 0.000 0.801 107 A HN 0.286 nan 8.150 nan 0.000 0.452 108 W N -0.013 121.279 121.300 -0.014 0.000 2.317 108 W HA 0.339 4.993 4.660 -0.011 0.000 0.327 108 W C 1.035 177.625 176.519 0.118 0.000 1.036 108 W CA -0.771 56.596 57.345 0.037 0.000 1.419 108 W CB 0.998 30.456 29.460 -0.003 0.000 1.253 108 W HN 0.041 nan 8.180 nan 0.000 0.392 109 V N 4.606 124.652 119.914 0.219 0.000 2.469 109 V HA -0.308 3.805 4.120 -0.011 0.000 0.251 109 V C 2.003 178.193 176.094 0.161 0.000 1.064 109 V CA 2.930 65.328 62.300 0.164 0.000 1.066 109 V CB -0.248 31.631 31.823 0.093 0.000 0.667 109 V HN 0.572 nan 8.190 nan 0.000 0.461 110 A N -1.328 121.606 122.820 0.189 0.000 1.968 110 A HA -0.221 4.093 4.320 -0.011 0.000 0.217 110 A C 1.916 179.587 177.584 0.146 0.000 1.169 110 A CA 1.562 53.673 52.037 0.124 0.000 0.638 110 A CB -0.917 18.168 19.000 0.142 0.000 0.812 110 A HN 0.877 nan 8.150 nan 0.000 0.446 111 W N 0.670 122.009 121.300 0.066 0.000 2.436 111 W HA -0.088 4.565 4.660 -0.012 0.000 0.284 111 W C 2.191 178.710 176.519 0.001 0.000 1.225 111 W CA 1.424 58.766 57.345 -0.005 0.000 1.271 111 W CB -0.068 29.343 29.460 -0.081 0.000 1.114 111 W HN 0.282 nan 8.180 nan 0.000 0.559 112 R N 0.412 120.988 120.500 0.127 0.000 2.096 112 R HA -0.161 4.173 4.340 -0.011 0.000 0.235 112 R C 1.608 177.764 176.300 -0.239 0.000 1.127 112 R CA 1.965 57.984 56.100 -0.135 0.000 0.968 112 R CB -0.483 29.877 30.300 0.100 0.000 0.861 112 R HN 0.091 nan 8.270 nan 0.000 0.440 113 N N -0.245 118.373 118.700 -0.137 0.000 2.373 113 N HA 0.018 4.752 4.740 -0.011 0.000 0.181 113 N C 0.695 176.080 175.510 -0.208 0.000 1.082 113 N CA 0.692 53.653 53.050 -0.148 0.000 0.885 113 N CB 0.460 38.891 38.487 -0.093 0.000 0.977 113 N HN 0.274 nan 8.380 nan 0.000 0.462 114 R N -1.896 118.451 120.500 -0.255 0.000 2.556 114 R HA 0.335 4.668 4.340 -0.011 0.000 0.276 114 R C 0.690 176.880 176.300 -0.183 0.000 0.931 114 R CA 0.050 55.969 56.100 -0.303 0.000 1.061 114 R CB 0.586 30.522 30.300 -0.606 0.000 1.432 114 R HN 0.108 nan 8.270 nan 0.000 0.547 115 c N 0.248 118.659 118.600 -0.315 0.000 2.709 115 c HA 0.191 4.754 4.570 -0.011 0.000 0.504 115 c C 0.851 174.618 174.090 -0.539 0.000 1.338 115 c CA -0.437 55.709 56.329 -0.306 0.000 2.606 115 c CB 0.207 42.495 42.510 -0.371 0.000 3.196 115 c HN 0.243 nan 8.230 nan 0.000 0.538 116 K N 1.341 121.059 120.400 -1.136 0.000 2.441 116 K HA 0.246 4.560 4.320 -0.011 0.000 0.273 116 K C 1.155 177.525 176.600 -0.384 0.000 1.090 116 K CA 1.355 57.050 56.287 -0.986 0.000 1.158 116 K CB -0.356 31.371 32.500 -1.288 0.000 0.847 116 K HN 0.741 nan 8.250 nan 0.000 0.483 117 G N 2.420 111.101 108.800 -0.199 0.000 2.199 117 G HA2 -0.314 3.639 3.960 -0.011 0.000 0.254 117 G HA3 -0.314 3.639 3.960 -0.011 0.000 0.254 117 G C 0.246 175.119 174.900 -0.044 0.000 0.982 117 G CA 0.595 45.644 45.100 -0.085 0.000 0.632 117 G HN 0.840 nan 8.290 nan 0.000 0.529 118 T N -1.953 112.579 114.554 -0.036 0.000 2.849 118 T HA 0.527 4.871 4.350 -0.011 0.000 0.276 118 T C -0.031 174.709 174.700 0.067 0.000 0.971 118 T CA 0.308 62.422 62.100 0.022 0.000 0.949 118 T CB 1.854 70.757 68.868 0.058 0.000 1.093 118 T HN 0.094 nan 8.240 nan 0.000 0.545 119 D N 1.023 121.470 120.400 0.078 0.000 2.508 119 D HA 0.150 4.784 4.640 -0.011 0.000 0.224 119 D C 1.559 177.948 176.300 0.148 0.000 1.171 119 D CA -0.542 53.505 54.000 0.079 0.000 1.006 119 D CB -0.253 40.568 40.800 0.035 0.000 1.073 119 D HN 0.489 nan 8.370 nan 0.000 0.513 120 V N 1.406 121.444 119.914 0.208 0.000 2.626 120 V HA -0.148 3.965 4.120 -0.011 0.000 0.252 120 V C 2.048 178.335 176.094 0.322 0.000 1.067 120 V CA 0.915 63.432 62.300 0.361 0.000 1.081 120 V CB -0.585 31.418 31.823 0.301 0.000 0.686 120 V HN 0.412 nan 8.190 nan 0.000 0.468 121 Q N 1.157 121.061 119.800 0.173 0.000 2.443 121 Q HA -0.156 4.177 4.340 -0.011 0.000 0.213 121 Q C 2.124 178.169 176.000 0.074 0.000 0.982 121 Q CA 1.687 57.568 55.803 0.131 0.000 0.894 121 Q CB -0.348 28.438 28.738 0.080 0.000 0.947 121 Q HN 0.778 nan 8.270 nan 0.000 0.480 122 A N -0.686 122.129 122.820 -0.007 0.000 2.019 122 A HA -0.163 4.151 4.320 -0.011 0.000 0.219 122 A C 1.459 178.891 177.584 -0.253 0.000 1.164 122 A CA 0.917 52.851 52.037 -0.171 0.000 0.644 122 A CB -0.988 17.829 19.000 -0.304 0.000 0.805 122 A HN 0.547 nan 8.150 nan 0.000 0.449 123 W N -0.107 121.228 121.300 0.058 0.000 2.699 123 W HA 0.136 4.788 4.660 -0.013 0.000 0.249 123 W C 1.555 178.105 176.519 0.052 0.000 1.280 123 W CA 0.765 58.149 57.345 0.066 0.000 1.345 123 W CB -0.096 29.412 29.460 0.081 0.000 1.128 123 W HN 0.509 nan 8.180 nan 0.000 0.642 124 I N -0.686 119.995 120.570 0.185 0.000 4.240 124 I HA 0.357 4.520 4.170 -0.011 0.000 0.331 124 I C 0.813 176.967 176.117 0.063 0.000 1.381 124 I CA -0.728 60.648 61.300 0.125 0.000 1.136 124 I CB -0.267 37.807 38.000 0.124 0.000 1.137 124 I HN -0.324 nan 8.210 nan 0.000 0.411 125 R N 1.975 122.494 120.500 0.032 0.000 2.491 125 R HA 0.623 4.957 4.340 -0.011 0.000 0.283 125 R C 0.841 177.142 176.300 0.002 0.000 1.072 125 R CA 0.455 56.559 56.100 0.006 0.000 1.048 125 R CB 0.179 30.465 30.300 -0.024 0.000 0.983 125 R HN 0.422 nan 8.270 nan 0.000 0.450 126 G N 1.000 109.804 108.800 0.006 0.000 2.225 126 G HA2 -0.303 3.650 3.960 -0.011 0.000 0.254 126 G HA3 -0.303 3.650 3.960 -0.011 0.000 0.254 126 G C -0.003 174.904 174.900 0.012 0.000 0.988 126 G CA 0.144 45.247 45.100 0.006 0.000 0.625 126 G HN 0.828 nan 8.290 nan 0.000 0.527 127 c N 0.950 119.562 118.600 0.020 0.000 2.463 127 c HA 0.660 5.223 4.570 -0.011 0.000 0.380 127 c C 1.141 175.242 174.090 0.018 0.000 1.264 127 c CA -0.748 55.593 56.329 0.021 0.000 2.161 127 c CB 0.837 43.364 42.510 0.028 0.000 2.515 127 c HN 0.576 nan 8.230 nan 0.000 0.565 128 R N 2.263 122.771 120.500 0.015 0.000 2.288 128 R HA 0.548 4.882 4.340 -0.011 0.000 0.330 128 R C -0.826 175.483 176.300 0.014 0.000 1.069 128 R CA 0.183 56.291 56.100 0.013 0.000 0.941 128 R CB -0.010 30.296 30.300 0.010 0.000 0.998 128 R HN 0.698 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 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