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 2h9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 2 V N 5.173 125.095 119.914 0.012 0.000 2.333 2 V HA 0.411 4.525 4.120 -0.011 0.000 0.274 2 V C -0.264 175.879 176.094 0.082 0.000 1.028 2 V CA -0.502 61.871 62.300 0.121 0.000 0.851 2 V CB 0.133 32.024 31.823 0.114 0.000 1.000 2 V HN 0.544 nan 8.190 nan 0.000 0.456 3 F N 2.560 122.545 119.950 0.058 0.000 2.406 3 F HA 0.559 5.089 4.527 0.005 0.000 0.327 3 F C 1.347 177.100 175.800 -0.080 0.000 1.153 3 F CA 0.452 58.422 58.000 -0.051 0.000 1.218 3 F CB 0.698 39.597 39.000 -0.167 0.000 1.215 3 F HN 0.542 nan 8.300 nan 0.000 0.570 4 G N 1.289 110.131 108.800 0.070 0.000 2.572 4 G HA2 0.204 4.158 3.960 -0.011 0.000 0.261 4 G HA3 0.204 4.158 3.960 -0.011 0.000 0.261 4 G C 0.789 175.539 174.900 -0.251 0.000 1.197 4 G CA -0.558 44.536 45.100 -0.011 0.000 0.870 4 G HN 0.776 nan 8.290 nan 0.000 0.548 5 R N -0.157 120.181 120.500 -0.271 0.000 2.070 5 R HA -0.122 4.212 4.340 -0.011 0.000 0.232 5 R C 2.379 178.559 176.300 -0.200 0.000 1.138 5 R CA 2.149 58.007 56.100 -0.403 0.000 0.936 5 R CB -0.755 29.584 30.300 0.065 0.000 0.839 5 R HN 0.538 nan 8.270 nan 0.000 0.429 6 c N 0.891 119.454 118.600 -0.061 0.000 2.422 6 c HA -0.034 4.529 4.570 -0.011 0.000 0.279 6 c C 2.549 176.627 174.090 -0.020 0.000 1.305 6 c CA 0.793 57.108 56.329 -0.024 0.000 1.757 6 c CB -0.889 41.624 42.510 0.004 0.000 1.962 6 c HN 0.667 nan 8.230 nan 0.000 0.499 7 E N 0.751 120.952 120.200 0.002 0.000 2.058 7 E HA -0.248 4.095 4.350 -0.011 0.000 0.194 7 E C 2.057 178.734 176.600 0.128 0.000 0.997 7 E CA 1.221 57.678 56.400 0.095 0.000 0.801 7 E CB -0.189 29.594 29.700 0.138 0.000 0.746 7 E HN 0.512 nan 8.360 nan 0.000 0.450 8 L N 0.908 122.117 121.223 -0.022 0.000 2.056 8 L HA -0.044 4.289 4.340 -0.011 0.000 0.207 8 L C 2.313 179.032 176.870 -0.251 0.000 1.078 8 L CA 2.114 56.727 54.840 -0.378 0.000 0.749 8 L CB -0.833 40.816 42.059 -0.683 0.000 0.901 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 A N -0.167 122.558 122.820 -0.158 0.000 1.903 9 A HA -0.263 4.050 4.320 -0.011 0.000 0.219 9 A C 2.474 180.032 177.584 -0.045 0.000 1.191 9 A CA 2.483 54.480 52.037 -0.065 0.000 0.638 9 A CB -1.371 17.623 19.000 -0.009 0.000 0.823 9 A HN 0.609 nan 8.150 nan 0.000 0.451 10 A N -0.544 122.261 122.820 -0.026 0.000 1.902 10 A HA 0.173 4.487 4.320 -0.011 0.000 0.217 10 A C 2.521 180.099 177.584 -0.010 0.000 1.181 10 A CA 2.217 54.250 52.037 -0.008 0.000 0.623 10 A CB -1.017 17.990 19.000 0.012 0.000 0.818 10 A HN 1.150 nan 8.150 nan 0.000 0.443 11 A N -0.766 122.055 122.820 0.002 0.000 1.930 11 A HA -0.057 4.256 4.320 -0.011 0.000 0.217 11 A C 2.262 179.868 177.584 0.037 0.000 1.175 11 A CA 1.702 53.770 52.037 0.051 0.000 0.627 11 A CB -0.493 18.552 19.000 0.074 0.000 0.815 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.944 118.603 119.600 -0.089 0.000 2.099 12 M HA -0.140 4.334 4.480 -0.011 0.000 0.262 12 M C 2.283 178.516 176.300 -0.112 0.000 1.067 12 M CA 1.926 57.138 55.300 -0.147 0.000 1.124 12 M CB -0.305 32.176 32.600 -0.199 0.000 1.353 12 M HN 0.451 nan 8.290 nan 0.000 0.410 13 K N 0.503 120.860 120.400 -0.071 0.000 2.020 13 K HA -0.256 4.057 4.320 -0.011 0.000 0.212 13 K C 2.096 178.657 176.600 -0.065 0.000 1.050 13 K CA 1.881 58.139 56.287 -0.050 0.000 0.929 13 K CB -0.193 32.293 32.500 -0.023 0.000 0.714 13 K HN 0.141 nan 8.250 nan 0.000 0.443 14 R N -0.358 120.092 120.500 -0.083 0.000 2.105 14 R HA -0.146 4.187 4.340 -0.011 0.000 0.239 14 R C 1.539 177.694 176.300 -0.242 0.000 1.135 14 R CA 1.625 57.627 56.100 -0.163 0.000 0.967 14 R CB -0.128 30.044 30.300 -0.215 0.000 0.861 14 R HN 0.430 nan 8.270 nan 0.000 0.442 15 H N -1.286 117.712 119.070 -0.120 0.000 2.536 15 H HA 0.133 4.681 4.556 -0.013 0.000 0.276 15 H C 0.804 176.019 175.328 -0.189 0.000 1.019 15 H CA 0.818 56.774 56.048 -0.152 0.000 1.159 15 H CB 0.725 30.375 29.762 -0.187 0.000 1.373 15 H HN 0.573 nan 8.280 nan 0.000 0.584 16 G N 1.150 109.905 108.800 -0.076 0.000 2.147 16 G HA2 -0.268 3.686 3.960 -0.011 0.000 0.244 16 G HA3 -0.268 3.686 3.960 -0.011 0.000 0.244 16 G C 1.104 175.938 174.900 -0.110 0.000 1.005 16 G CA 0.368 45.432 45.100 -0.060 0.000 0.713 16 G HN 0.430 nan 8.290 nan 0.000 0.515 17 L N 0.744 121.810 121.223 -0.261 0.000 2.240 17 L HA 0.097 4.431 4.340 -0.011 0.000 0.211 17 L C 1.433 178.188 176.870 -0.191 0.000 1.106 17 L CA 0.774 55.306 54.840 -0.513 0.000 0.793 17 L CB -0.315 41.146 42.059 -0.997 0.000 0.927 17 L HN 0.553 nan 8.230 nan 0.000 0.446 18 D N 0.404 120.787 120.400 -0.030 0.000 2.502 18 D HA -0.183 4.451 4.640 -0.011 0.000 0.249 18 D C 0.287 176.690 176.300 0.172 0.000 1.188 18 D CA 0.353 54.421 54.000 0.114 0.000 0.890 18 D CB 0.325 41.165 40.800 0.068 0.000 1.140 18 D HN 0.076 nan 8.370 nan 0.000 0.505 19 N N 0.577 119.437 118.700 0.266 0.000 2.753 19 N HA -0.268 4.465 4.740 -0.011 0.000 0.251 19 N C -0.950 174.700 175.510 0.233 0.000 1.097 19 N CA 0.411 53.592 53.050 0.219 0.000 0.786 19 N CB -1.953 36.599 38.487 0.107 0.000 1.137 19 N HN 0.652 nan 8.380 nan 0.000 0.566 20 Y N 1.632 122.066 120.300 0.224 0.000 2.526 20 Y HA 0.150 4.694 4.550 -0.010 0.000 0.330 20 Y C 1.252 177.353 175.900 0.336 0.000 1.156 20 Y CA 0.582 58.789 58.100 0.178 0.000 1.419 20 Y CB 0.377 38.839 38.460 0.005 0.000 1.250 20 Y HN 0.156 nan 8.280 nan 0.000 0.540 21 R N 3.919 124.218 120.500 -0.336 0.000 3.610 21 R HA -0.262 4.072 4.340 -0.011 0.000 0.274 21 R C 1.032 177.338 176.300 0.010 0.000 1.123 21 R CA 0.932 56.985 56.100 -0.079 0.000 0.747 21 R CB -2.011 28.376 30.300 0.147 0.000 1.149 21 R HN 1.308 nan 8.270 nan 0.000 0.471 22 G N -1.500 107.283 108.800 -0.028 0.000 2.179 22 G HA2 -0.359 3.595 3.960 -0.011 0.000 0.260 22 G HA3 -0.359 3.595 3.960 -0.011 0.000 0.260 22 G C -0.201 174.570 174.900 -0.214 0.000 0.977 22 G CA 0.433 45.452 45.100 -0.135 0.000 0.641 22 G HN 0.411 nan 8.290 nan 0.000 0.533 23 Y N 2.510 122.878 120.300 0.114 0.000 2.425 23 Y HA 0.502 5.046 4.550 -0.011 0.000 0.347 23 Y C 1.339 177.360 175.900 0.202 0.000 0.976 23 Y CA -0.210 57.922 58.100 0.053 0.000 1.190 23 Y CB 0.907 39.242 38.460 -0.210 0.000 1.136 23 Y HN 0.395 nan 8.280 nan 0.000 0.517 24 S N 2.533 118.365 115.700 0.220 0.000 2.569 24 S HA -0.078 4.386 4.470 -0.011 0.000 0.274 24 S C 1.212 176.001 174.600 0.315 0.000 1.353 24 S CA -0.709 57.627 58.200 0.227 0.000 1.023 24 S CB 0.672 63.963 63.200 0.151 0.000 0.876 24 S HN 0.765 nan 8.310 nan 0.000 0.540 25 L N 3.084 124.483 121.223 0.293 0.000 2.081 25 L HA 0.072 4.405 4.340 -0.011 0.000 0.212 25 L C 2.430 179.462 176.870 0.270 0.000 1.080 25 L CA 2.487 57.520 54.840 0.320 0.000 0.754 25 L CB -1.597 40.569 42.059 0.178 0.000 0.893 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -0.773 108.159 108.800 0.219 0.000 2.442 26 G HA2 -0.323 3.631 3.960 -0.011 0.000 0.219 26 G HA3 -0.323 3.631 3.960 -0.011 0.000 0.219 26 G C 1.479 176.460 174.900 0.134 0.000 1.141 26 G CA 0.823 46.063 45.100 0.234 0.000 0.763 26 G HN 0.505 nan 8.290 nan 0.000 0.554 27 N N 0.311 119.070 118.700 0.098 0.000 2.094 27 N HA -0.149 4.585 4.740 -0.011 0.000 0.191 27 N C 1.965 177.303 175.510 -0.287 0.000 1.023 27 N CA 1.480 54.513 53.050 -0.028 0.000 0.857 27 N CB -0.309 38.098 38.487 -0.134 0.000 1.013 27 N HN 0.622 nan 8.380 nan 0.000 0.426 28 W N 0.933 122.148 121.300 -0.141 0.000 2.453 28 W HA 0.031 4.685 4.660 -0.011 0.000 0.289 28 W C 2.376 178.732 176.519 -0.270 0.000 1.215 28 W CA -0.097 57.070 57.345 -0.297 0.000 1.297 28 W CB -0.684 28.616 29.460 -0.266 0.000 1.113 28 W HN -0.205 nan 8.180 nan 0.000 0.551 29 V N -0.225 119.708 119.914 0.032 0.000 2.343 29 V HA -0.344 3.769 4.120 -0.011 0.000 0.247 29 V C 2.195 178.084 176.094 -0.341 0.000 1.051 29 V CA 1.799 64.083 62.300 -0.027 0.000 1.036 29 V CB -1.232 30.652 31.823 0.102 0.000 0.654 29 V HN 0.435 nan 8.190 nan 0.000 0.451 30 c N 0.424 118.593 118.600 -0.718 0.000 2.432 30 c HA -0.099 4.464 4.570 -0.011 0.000 0.277 30 c C 3.110 176.769 174.090 -0.718 0.000 1.249 30 c CA 0.871 56.355 56.329 -1.407 0.000 1.725 30 c CB -1.235 40.625 42.510 -1.083 0.000 2.028 30 c HN 0.582 nan 8.230 nan 0.000 0.477 31 A N 0.607 123.233 122.820 -0.323 0.000 1.883 31 A HA 0.015 4.329 4.320 -0.011 0.000 0.217 31 A C 2.516 179.953 177.584 -0.245 0.000 1.186 31 A CA 2.606 54.515 52.037 -0.213 0.000 0.624 31 A CB -1.322 17.431 19.000 -0.411 0.000 0.822 31 A HN 0.918 nan 8.150 nan 0.000 0.444 32 A N -0.248 122.431 122.820 -0.235 0.000 1.902 32 A HA -0.167 4.146 4.320 -0.011 0.000 0.217 32 A C 2.063 179.495 177.584 -0.254 0.000 1.181 32 A CA 2.476 54.443 52.037 -0.116 0.000 0.623 32 A CB -0.458 18.566 19.000 0.041 0.000 0.818 32 A HN 0.495 nan 8.150 nan 0.000 0.443 33 K N -0.517 119.520 120.400 -0.605 0.000 2.020 33 K HA -0.148 4.165 4.320 -0.011 0.000 0.212 33 K C 1.291 177.441 176.600 -0.750 0.000 1.050 33 K CA 2.077 57.633 56.287 -1.217 0.000 0.929 33 K CB -0.649 30.875 32.500 -1.627 0.000 0.714 33 K HN 0.380 nan 8.250 nan 0.000 0.443 34 F N 1.057 120.809 119.950 -0.329 0.000 2.512 34 F HA 0.142 4.663 4.527 -0.009 0.000 0.296 34 F C 2.083 177.825 175.800 -0.097 0.000 1.110 34 F CA 0.494 58.388 58.000 -0.176 0.000 1.446 34 F CB -0.135 38.783 39.000 -0.136 0.000 1.092 34 F HN 0.075 nan 8.300 nan 0.000 0.554 35 E N -0.111 120.122 120.200 0.054 0.000 2.051 35 E HA -0.083 4.261 4.350 -0.011 0.000 0.189 35 E C 1.967 178.597 176.600 0.049 0.000 0.979 35 E CA 1.735 58.184 56.400 0.082 0.000 0.803 35 E CB -0.331 29.428 29.700 0.099 0.000 0.761 35 E HN 0.405 nan 8.360 nan 0.000 0.451 36 S N -0.752 114.946 115.700 -0.003 0.000 2.787 36 S HA 0.090 4.554 4.470 -0.011 0.000 0.255 36 S C 0.508 175.097 174.600 -0.018 0.000 1.051 36 S CA 0.165 58.375 58.200 0.017 0.000 1.124 36 S CB 0.229 63.465 63.200 0.060 0.000 1.104 36 S HN 0.070 nan 8.310 nan 0.000 0.623 37 N N 1.224 119.838 118.700 -0.145 0.000 2.708 37 N HA -0.231 4.503 4.740 -0.011 0.000 0.249 37 N C -0.469 174.973 175.510 -0.113 0.000 1.097 37 N CA 0.945 53.846 53.050 -0.248 0.000 0.710 37 N CB -2.314 36.123 38.487 -0.084 0.000 1.032 37 N HN 0.588 nan 8.380 nan 0.000 0.551 38 F N -3.809 116.147 119.950 0.010 0.000 2.953 38 F HA -0.257 4.263 4.527 -0.012 0.000 0.292 38 F C 0.740 176.628 175.800 0.147 0.000 0.747 38 F CA 0.649 58.684 58.000 0.057 0.000 1.222 38 F CB -2.107 36.954 39.000 0.101 0.000 1.457 38 F HN 0.408 nan 8.300 nan 0.000 0.383 39 N N 0.885 119.737 118.700 0.252 0.000 2.437 39 N HA 0.289 5.022 4.740 -0.011 0.000 0.259 39 N C 1.172 176.793 175.510 0.184 0.000 0.983 39 N CA 0.592 53.764 53.050 0.204 0.000 0.937 39 N CB 1.298 39.862 38.487 0.129 0.000 1.122 39 N HN 0.205 nan 8.380 nan 0.000 0.499 40 T N 0.787 115.471 114.554 0.217 0.000 2.962 40 T HA -0.118 4.226 4.350 -0.011 0.000 0.270 40 T C 1.030 175.814 174.700 0.139 0.000 1.088 40 T CA 1.153 63.365 62.100 0.186 0.000 1.127 40 T CB -0.064 68.936 68.868 0.220 0.000 0.883 40 T HN 0.572 nan 8.240 nan 0.000 0.493 41 Q N 0.947 120.819 119.800 0.119 0.000 2.403 41 Q HA 0.420 4.753 4.340 -0.011 0.000 0.203 41 Q C 0.946 177.001 176.000 0.092 0.000 0.932 41 Q CA -0.059 55.805 55.803 0.102 0.000 0.945 41 Q CB -0.052 28.734 28.738 0.080 0.000 1.045 41 Q HN 0.707 nan 8.270 nan 0.000 0.511 42 A N 2.038 124.911 122.820 0.088 0.000 2.546 42 A HA 0.196 4.510 4.320 -0.011 0.000 0.243 42 A C 0.458 178.059 177.584 0.029 0.000 1.063 42 A CA 0.486 52.558 52.037 0.057 0.000 0.757 42 A CB 0.029 19.064 19.000 0.060 0.000 0.991 42 A HN 0.251 nan 8.150 nan 0.000 0.503 43 T N 0.448 114.987 114.554 -0.024 0.000 2.909 43 T HA 0.645 4.988 4.350 -0.011 0.000 0.299 43 T C -0.917 173.710 174.700 -0.121 0.000 1.073 43 T CA -0.949 61.066 62.100 -0.142 0.000 0.999 43 T CB 1.633 70.394 68.868 -0.179 0.000 1.098 43 T HN 0.629 nan 8.240 nan 0.000 0.477 44 N N 0.998 119.595 118.700 -0.172 0.000 2.478 44 N HA 0.343 5.077 4.740 -0.011 0.000 0.291 44 N C -1.264 174.175 175.510 -0.120 0.000 1.090 44 N CA -0.602 52.387 53.050 -0.102 0.000 0.911 44 N CB 2.683 41.143 38.487 -0.045 0.000 1.546 44 N HN 0.548 nan 8.380 nan 0.000 0.500 45 R N 1.611 122.061 120.500 -0.084 0.000 2.390 45 R HA 0.274 4.608 4.340 -0.011 0.000 0.291 45 R C -0.379 175.900 176.300 -0.036 0.000 1.070 45 R CA -0.000 56.060 56.100 -0.066 0.000 1.014 45 R CB 0.371 30.644 30.300 -0.044 0.000 1.007 45 R HN 0.558 nan 8.270 nan 0.000 0.466 46 N N -0.287 118.397 118.700 -0.026 0.000 2.495 46 N HA 0.105 4.838 4.740 -0.011 0.000 0.280 46 N C 0.743 176.248 175.510 -0.008 0.000 1.168 46 N CA -0.164 52.882 53.050 -0.008 0.000 0.978 46 N CB 1.301 39.791 38.487 0.004 0.000 1.191 46 N HN 0.702 nan 8.380 nan 0.000 0.497 47 T N -2.413 112.140 114.554 -0.002 0.000 2.803 47 T HA -0.229 4.114 4.350 -0.011 0.000 0.269 47 T C 1.113 175.807 174.700 -0.009 0.000 1.052 47 T CA 1.491 63.588 62.100 -0.004 0.000 1.136 47 T CB -0.364 68.504 68.868 0.001 0.000 0.864 47 T HN 0.704 nan 8.240 nan 0.000 0.467 48 D N 1.085 121.478 120.400 -0.012 0.000 2.349 48 D HA 0.219 4.853 4.640 -0.011 0.000 0.224 48 D C 1.669 177.949 176.300 -0.032 0.000 1.029 48 D CA 0.679 54.665 54.000 -0.023 0.000 0.879 48 D CB -0.707 40.075 40.800 -0.029 0.000 0.906 48 D HN 0.667 nan 8.370 nan 0.000 0.528 49 G N 0.075 108.860 108.800 -0.024 0.000 2.213 49 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.236 49 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.236 49 G C 0.499 175.387 174.900 -0.020 0.000 0.991 49 G CA 0.405 45.492 45.100 -0.022 0.000 0.629 49 G HN 0.834 nan 8.290 nan 0.000 0.517 50 S N -0.281 115.403 115.700 -0.027 0.000 2.608 50 S HA 0.671 5.134 4.470 -0.011 0.000 0.261 50 S C 0.032 174.632 174.600 0.000 0.000 1.314 50 S CA 0.953 59.148 58.200 -0.008 0.000 0.992 50 S CB 1.777 64.959 63.200 -0.030 0.000 0.935 50 S HN 0.826 nan 8.310 nan 0.000 0.564 51 T N 1.292 115.862 114.554 0.027 0.000 2.916 51 T HA 0.463 4.806 4.350 -0.011 0.000 0.298 51 T C -1.720 172.888 174.700 -0.154 0.000 1.031 51 T CA -0.690 61.330 62.100 -0.132 0.000 0.993 51 T CB 1.507 70.217 68.868 -0.264 0.000 1.045 51 T HN 0.626 nan 8.240 nan 0.000 0.454 52 D N 1.451 121.712 120.400 -0.232 0.000 2.168 52 D HA 0.487 5.121 4.640 -0.011 0.000 0.246 52 D C -0.974 175.166 176.300 -0.266 0.000 1.050 52 D CA 0.014 53.969 54.000 -0.075 0.000 0.857 52 D CB 1.028 41.838 40.800 0.018 0.000 1.169 52 D HN 0.418 nan 8.370 nan 0.000 0.453 53 Y N 0.279 120.641 120.300 0.103 0.000 2.406 53 Y HA 0.517 5.059 4.550 -0.013 0.000 0.340 53 Y C 0.992 176.946 175.900 0.091 0.000 0.975 53 Y CA -0.422 57.731 58.100 0.087 0.000 1.056 53 Y CB 2.206 40.714 38.460 0.080 0.000 1.210 53 Y HN 0.639 nan 8.280 nan 0.000 0.448 54 G N 1.871 110.802 108.800 0.219 0.000 2.725 54 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.220 54 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.220 54 G C 0.510 175.487 174.900 0.127 0.000 1.357 54 G CA -0.109 45.090 45.100 0.165 0.000 0.866 54 G HN 0.830 nan 8.290 nan 0.000 0.548 55 I N -0.284 120.344 120.570 0.096 0.000 2.335 55 I HA -0.007 4.156 4.170 -0.011 0.000 0.251 55 I C 1.981 178.125 176.117 0.045 0.000 1.129 55 I CA 1.630 62.970 61.300 0.067 0.000 1.402 55 I CB -0.109 37.895 38.000 0.007 0.000 1.069 55 I HN 0.371 nan 8.210 nan 0.000 0.424 56 L N 0.338 121.605 121.223 0.073 0.000 2.910 56 L HA 0.208 4.542 4.340 -0.011 0.000 0.252 56 L C 0.136 177.216 176.870 0.350 0.000 1.195 56 L CA -0.176 54.741 54.840 0.128 0.000 1.003 56 L CB 0.167 42.261 42.059 0.059 0.000 1.328 56 L HN 0.143 nan 8.230 nan 0.000 0.540 57 Q N 0.925 120.870 119.800 0.242 0.000 2.439 57 Q HA -0.186 4.148 4.340 -0.011 0.000 0.325 57 Q C -0.111 176.047 176.000 0.263 0.000 1.372 57 Q CA 0.943 56.885 55.803 0.231 0.000 0.909 57 Q CB -1.681 27.183 28.738 0.209 0.000 1.167 57 Q HN 0.517 nan 8.270 nan 0.000 0.418 58 I N 0.903 121.639 120.570 0.277 0.000 2.556 58 I HA 0.019 4.182 4.170 -0.011 0.000 0.284 58 I C 1.173 177.498 176.117 0.347 0.000 1.114 58 I CA 0.163 61.611 61.300 0.246 0.000 1.418 58 I CB 0.466 38.584 38.000 0.196 0.000 1.394 58 I HN 0.158 nan 8.210 nan 0.000 0.552 59 N N 3.336 122.273 118.700 0.395 0.000 2.444 59 N HA 0.020 4.754 4.740 -0.011 0.000 0.271 59 N C 1.225 176.966 175.510 0.386 0.000 1.069 59 N CA -0.266 53.011 53.050 0.378 0.000 0.965 59 N CB 0.889 39.599 38.487 0.372 0.000 1.092 59 N HN 0.701 nan 8.380 nan 0.000 0.476 60 S N 2.930 118.813 115.700 0.305 0.000 2.500 60 S HA -0.176 4.287 4.470 -0.011 0.000 0.239 60 S C 1.879 176.461 174.600 -0.029 0.000 0.989 60 S CA 0.457 58.765 58.200 0.180 0.000 0.951 60 S CB -0.108 63.239 63.200 0.246 0.000 0.759 60 S HN 0.637 nan 8.310 nan 0.000 0.523 61 R N 0.438 120.864 120.500 -0.124 0.000 2.127 61 R HA -0.015 4.319 4.340 -0.011 0.000 0.238 61 R C 1.053 176.821 176.300 -0.887 0.000 1.134 61 R CA 1.875 57.660 56.100 -0.526 0.000 0.975 61 R CB -0.570 29.392 30.300 -0.563 0.000 0.865 61 R HN 0.703 nan 8.270 nan 0.000 0.447 62 W N -3.794 117.313 121.300 -0.321 0.000 3.231 62 W HA 0.263 4.916 4.660 -0.012 0.000 0.234 62 W C 1.237 177.344 176.519 -0.687 0.000 1.099 62 W CA -0.612 56.298 57.345 -0.725 0.000 1.467 62 W CB -0.197 28.408 29.460 -1.425 0.000 0.800 62 W HN -0.031 nan 8.180 nan 0.000 0.739 63 W N 0.028 121.442 121.300 0.190 0.000 2.915 63 W HA 0.294 4.947 4.660 -0.011 0.000 0.276 63 W C 0.652 177.203 176.519 0.054 0.000 1.215 63 W CA 0.025 57.444 57.345 0.123 0.000 1.514 63 W CB 0.149 29.674 29.460 0.109 0.000 1.017 63 W HN -0.296 nan 8.180 nan 0.000 0.598 64 c N -0.845 117.873 118.600 0.197 0.000 3.241 64 c HA 0.650 5.214 4.570 -0.011 0.000 0.312 64 c C -0.761 173.325 174.090 -0.007 0.000 1.350 64 c CA -1.348 55.024 56.329 0.071 0.000 1.415 64 c CB 0.967 43.489 42.510 0.020 0.000 1.770 64 c HN 0.154 nan 8.230 nan 0.000 0.466 65 N N 0.805 119.477 118.700 -0.047 0.000 2.425 65 N HA 0.499 5.232 4.740 -0.011 0.000 0.268 65 N C 0.118 175.569 175.510 -0.099 0.000 0.991 65 N CA -0.041 52.974 53.050 -0.058 0.000 0.931 65 N CB 1.088 39.549 38.487 -0.044 0.000 1.130 65 N HN 0.861 nan 8.380 nan 0.000 0.493 66 D N 2.233 122.591 120.400 -0.070 0.000 2.469 66 D HA 0.181 4.815 4.640 -0.011 0.000 0.213 66 D C 1.029 177.323 176.300 -0.010 0.000 1.135 66 D CA 0.149 54.115 54.000 -0.058 0.000 0.834 66 D CB -0.391 40.411 40.800 0.002 0.000 1.009 66 D HN 0.698 nan 8.370 nan 0.000 0.507 67 G N 2.097 110.886 108.800 -0.018 0.000 2.166 67 G HA2 -0.380 3.573 3.960 -0.011 0.000 0.260 67 G HA3 -0.380 3.573 3.960 -0.011 0.000 0.260 67 G C 0.720 175.618 174.900 -0.004 0.000 0.986 67 G CA 0.608 45.700 45.100 -0.013 0.000 0.683 67 G HN 0.690 nan 8.290 nan 0.000 0.527 68 R N -1.483 119.020 120.500 0.005 0.000 2.599 68 R HA 0.421 4.755 4.340 -0.011 0.000 0.451 68 R C -0.325 175.974 176.300 -0.002 0.000 0.988 68 R CA 0.155 56.259 56.100 0.007 0.000 1.085 68 R CB -0.142 30.172 30.300 0.025 0.000 1.452 68 R HN 0.131 nan 8.270 nan 0.000 0.596 69 T N 2.141 116.682 114.554 -0.022 0.000 3.401 69 T HA 0.319 4.662 4.350 -0.011 0.000 0.341 69 T C -2.659 171.992 174.700 -0.082 0.000 1.674 69 T CA -1.402 60.667 62.100 -0.051 0.000 1.600 69 T CB 1.277 70.113 68.868 -0.053 0.000 0.974 69 T HN 0.040 nan 8.240 nan 0.000 0.672 70 P HA 0.202 nan 4.420 nan 0.000 0.261 70 P C 1.219 178.456 177.300 -0.106 0.000 1.173 70 P CA 1.250 64.306 63.100 -0.074 0.000 0.760 70 P CB 0.266 31.932 31.700 -0.056 0.000 0.783 71 G N 1.670 110.405 108.800 -0.110 0.000 2.195 71 G HA2 -0.250 3.704 3.960 -0.011 0.000 0.246 71 G HA3 -0.250 3.704 3.960 -0.011 0.000 0.246 71 G C 0.464 175.242 174.900 -0.204 0.000 0.984 71 G CA 0.314 45.332 45.100 -0.136 0.000 0.633 71 G HN 0.818 nan 8.290 nan 0.000 0.525 72 S N 0.220 115.787 115.700 -0.221 0.000 2.634 72 S HA 0.797 5.260 4.470 -0.011 0.000 0.261 72 S C 0.594 175.043 174.600 -0.252 0.000 1.271 72 S CA -0.380 57.626 58.200 -0.323 0.000 0.985 72 S CB 1.632 64.667 63.200 -0.275 0.000 0.968 72 S HN 0.506 nan 8.310 nan 0.000 0.568 73 R N 0.489 120.817 120.500 -0.287 0.000 2.797 73 R HA 0.469 4.803 4.340 -0.011 0.000 0.251 73 R C -0.690 175.544 176.300 -0.109 0.000 1.107 73 R CA -0.752 55.255 56.100 -0.154 0.000 1.084 73 R CB 0.277 30.521 30.300 -0.095 0.000 1.205 73 R HN 0.802 nan 8.270 nan 0.000 0.515 74 N N 1.218 119.888 118.700 -0.050 0.000 2.733 74 N HA 0.157 4.890 4.740 -0.011 0.000 0.271 74 N C 0.252 175.790 175.510 0.046 0.000 1.720 74 N CA -0.024 53.027 53.050 0.002 0.000 0.803 74 N CB 0.104 38.587 38.487 -0.005 0.000 1.208 74 N HN 0.517 nan 8.380 nan 0.000 0.498 75 L N -0.593 120.668 121.223 0.063 0.000 2.291 75 L HA -0.002 4.332 4.340 -0.011 0.000 0.214 75 L C 1.345 178.353 176.870 0.229 0.000 1.120 75 L CA 0.754 55.665 54.840 0.118 0.000 0.799 75 L CB -0.080 41.990 42.059 0.019 0.000 0.925 75 L HN 0.451 nan 8.230 nan 0.000 0.446 76 c N -0.360 118.409 118.600 0.281 0.000 2.626 76 c HA 0.125 4.688 4.570 -0.011 0.000 0.266 76 c C 1.307 175.459 174.090 0.103 0.000 1.317 76 c CA -0.475 55.972 56.329 0.197 0.000 1.716 76 c CB -1.635 40.994 42.510 0.197 0.000 1.819 76 c HN 0.706 nan 8.230 nan 0.000 0.578 77 N N 1.090 119.841 118.700 0.084 0.000 2.714 77 N HA -0.195 4.539 4.740 -0.011 0.000 0.253 77 N C -0.634 174.892 175.510 0.027 0.000 1.024 77 N CA 1.025 54.101 53.050 0.044 0.000 0.726 77 N CB -1.334 37.176 38.487 0.038 0.000 0.908 77 N HN 0.760 nan 8.380 nan 0.000 0.542 78 I N -3.732 116.852 120.570 0.023 0.000 2.894 78 I HA 0.695 4.858 4.170 -0.011 0.000 0.302 78 I C -2.594 173.506 176.117 -0.029 0.000 1.188 78 I CA -2.348 58.951 61.300 -0.001 0.000 1.014 78 I CB 2.549 40.549 38.000 0.000 0.000 1.242 78 I HN -0.215 nan 8.210 nan 0.000 0.430 79 P HA 0.118 nan 4.420 nan 0.000 0.271 79 P C 0.514 177.722 177.300 -0.155 0.000 1.216 79 P CA -0.144 62.902 63.100 -0.090 0.000 0.776 79 P CB 1.112 32.769 31.700 -0.071 0.000 0.881 80 c N 1.806 120.234 118.600 -0.286 0.000 2.411 80 c HA -0.145 4.418 4.570 -0.011 0.000 0.279 80 c C 2.977 176.798 174.090 -0.448 0.000 1.288 80 c CA 1.796 57.788 56.329 -0.561 0.000 1.764 80 c CB -1.894 39.794 42.510 -1.370 0.000 1.974 80 c HN 0.717 nan 8.230 nan 0.000 0.498 81 S N 2.159 117.690 115.700 -0.282 0.000 2.402 81 S HA -0.182 4.281 4.470 -0.011 0.000 0.233 81 S C 1.952 176.523 174.600 -0.048 0.000 1.030 81 S CA 1.466 59.603 58.200 -0.104 0.000 1.003 81 S CB -0.607 62.562 63.200 -0.051 0.000 0.813 81 S HN 0.674 nan 8.310 nan 0.000 0.477 82 A N 1.763 124.547 122.820 -0.060 0.000 2.024 82 A HA 0.127 4.441 4.320 -0.011 0.000 0.220 82 A C 2.165 179.743 177.584 -0.011 0.000 1.164 82 A CA 1.309 53.329 52.037 -0.028 0.000 0.643 82 A CB -0.789 18.192 19.000 -0.031 0.000 0.806 82 A HN 0.597 nan 8.150 nan 0.000 0.451 83 L N -0.903 120.313 121.223 -0.011 0.000 2.552 83 L HA 0.077 4.411 4.340 -0.011 0.000 0.227 83 L C 1.373 178.293 176.870 0.083 0.000 1.146 83 L CA 0.193 55.055 54.840 0.037 0.000 0.858 83 L CB -0.129 41.972 42.059 0.070 0.000 0.969 83 L HN 0.343 nan 8.230 nan 0.000 0.451 84 L N -0.904 120.367 121.223 0.081 0.000 2.667 84 L HA 0.147 4.480 4.340 -0.011 0.000 0.232 84 L C 1.168 178.087 176.870 0.083 0.000 1.138 84 L CA -0.275 54.630 54.840 0.108 0.000 0.921 84 L CB 0.012 42.148 42.059 0.128 0.000 1.180 84 L HN 0.216 nan 8.230 nan 0.000 0.487 85 S N -0.810 114.926 115.700 0.060 0.000 2.584 85 S HA 0.020 4.483 4.470 -0.011 0.000 0.270 85 S C 1.456 176.104 174.600 0.080 0.000 1.346 85 S CA -0.048 58.184 58.200 0.053 0.000 1.018 85 S CB 1.367 64.586 63.200 0.031 0.000 0.899 85 S HN 0.328 nan 8.310 nan 0.000 0.542 86 S N -0.268 115.470 115.700 0.063 0.000 2.419 86 S HA -0.122 4.341 4.470 -0.011 0.000 0.233 86 S C 0.463 175.139 174.600 0.127 0.000 1.016 86 S CA 0.872 59.111 58.200 0.065 0.000 0.974 86 S CB -0.625 62.571 63.200 -0.007 0.000 0.786 86 S HN 0.858 nan 8.310 nan 0.000 0.492 87 D N 1.913 122.370 120.400 0.095 0.000 2.295 87 D HA 0.169 4.803 4.640 -0.011 0.000 0.248 87 D C 0.984 177.308 176.300 0.039 0.000 1.154 87 D CA -0.732 53.327 54.000 0.098 0.000 0.857 87 D CB 0.792 41.627 40.800 0.058 0.000 1.117 87 D HN 0.472 nan 8.370 nan 0.000 0.468 88 I N 1.028 121.596 120.570 -0.003 0.000 3.646 88 I HA 0.001 4.165 4.170 -0.011 0.000 0.301 88 I C 1.061 176.961 176.117 -0.362 0.000 1.276 88 I CA -0.208 60.990 61.300 -0.169 0.000 1.254 88 I CB -0.237 37.613 38.000 -0.250 0.000 1.020 88 I HN 0.102 nan 8.210 nan 0.000 0.473 89 T N 1.883 116.200 114.554 -0.394 0.000 2.665 89 T HA -0.224 4.120 4.350 -0.011 0.000 0.268 89 T C 2.142 176.691 174.700 -0.252 0.000 1.035 89 T CA 2.146 63.981 62.100 -0.441 0.000 1.151 89 T CB -0.262 68.522 68.868 -0.141 0.000 0.862 89 T HN 0.661 nan 8.240 nan 0.000 0.438 90 A N 1.097 123.829 122.820 -0.146 0.000 1.898 90 A HA -0.074 4.240 4.320 -0.011 0.000 0.216 90 A C 2.643 180.162 177.584 -0.107 0.000 1.181 90 A CA 1.927 53.908 52.037 -0.094 0.000 0.620 90 A CB -0.876 18.094 19.000 -0.051 0.000 0.819 90 A HN 0.434 nan 8.150 nan 0.000 0.442 91 S N -0.489 115.140 115.700 -0.119 0.000 2.368 91 S HA -0.133 4.331 4.470 -0.011 0.000 0.225 91 S C 1.912 176.404 174.600 -0.180 0.000 1.030 91 S CA 1.479 59.616 58.200 -0.106 0.000 0.999 91 S CB -0.432 62.718 63.200 -0.082 0.000 0.844 91 S HN 0.342 nan 8.310 nan 0.000 0.459 92 V N 2.808 122.550 119.914 -0.286 0.000 2.307 92 V HA -0.157 3.957 4.120 -0.011 0.000 0.245 92 V C 2.121 178.007 176.094 -0.346 0.000 1.045 92 V CA 1.558 63.627 62.300 -0.383 0.000 1.024 92 V CB -0.806 30.746 31.823 -0.452 0.000 0.651 92 V HN 0.403 nan 8.190 nan 0.000 0.449 93 N N -0.573 117.975 118.700 -0.254 0.000 2.104 93 N HA -0.190 4.544 4.740 -0.011 0.000 0.190 93 N C 1.839 177.250 175.510 -0.164 0.000 1.024 93 N CA 1.792 54.726 53.050 -0.194 0.000 0.853 93 N CB -0.886 37.531 38.487 -0.116 0.000 1.008 93 N HN 0.549 nan 8.380 nan 0.000 0.424 94 c N 0.781 119.301 118.600 -0.133 0.000 2.453 94 c HA 0.137 4.700 4.570 -0.011 0.000 0.277 94 c C 2.771 176.745 174.090 -0.194 0.000 1.262 94 c CA 0.942 57.205 56.329 -0.111 0.000 1.718 94 c CB -1.250 41.232 42.510 -0.047 0.000 2.031 94 c HN 0.483 nan 8.230 nan 0.000 0.480 95 A N 0.498 123.230 122.820 -0.146 0.000 1.917 95 A HA -0.262 4.051 4.320 -0.011 0.000 0.219 95 A C 2.151 179.681 177.584 -0.091 0.000 1.182 95 A CA 2.179 54.211 52.037 -0.008 0.000 0.633 95 A CB -0.631 18.308 19.000 -0.101 0.000 0.819 95 A HN 0.785 nan 8.150 nan 0.000 0.448 96 K N -0.255 119.947 120.400 -0.331 0.000 2.097 96 K HA -0.145 4.168 4.320 -0.011 0.000 0.206 96 K C 2.063 178.637 176.600 -0.044 0.000 1.049 96 K CA 1.651 57.697 56.287 -0.401 0.000 0.933 96 K CB -0.167 31.870 32.500 -0.772 0.000 0.717 96 K HN 0.501 nan 8.250 nan 0.000 0.442 97 K N 0.765 121.109 120.400 -0.093 0.000 2.025 97 K HA -0.083 4.231 4.320 -0.011 0.000 0.207 97 K C 2.134 178.634 176.600 -0.167 0.000 1.049 97 K CA 1.274 57.541 56.287 -0.034 0.000 0.933 97 K CB -0.203 32.314 32.500 0.029 0.000 0.714 97 K HN 0.089 nan 8.250 nan 0.000 0.438 98 I N 0.728 120.977 120.570 -0.535 0.000 2.163 98 I HA -0.258 3.906 4.170 -0.011 0.000 0.243 98 I C 2.367 178.324 176.117 -0.265 0.000 1.085 98 I CA 1.040 61.840 61.300 -0.833 0.000 1.347 98 I CB -0.258 37.044 38.000 -1.164 0.000 1.044 98 I HN -0.003 nan 8.210 nan 0.000 0.408 99 V N -0.323 119.608 119.914 0.029 0.000 3.041 99 V HA -0.122 3.991 4.120 -0.011 0.000 0.260 99 V C 2.082 178.282 176.094 0.177 0.000 1.105 99 V CA 1.679 64.090 62.300 0.186 0.000 1.125 99 V CB 0.016 32.120 31.823 0.468 0.000 0.730 99 V HN 0.348 nan 8.190 nan 0.000 0.479 100 S N -0.286 115.514 115.700 0.167 0.000 2.603 100 S HA -0.061 4.403 4.470 -0.011 0.000 0.220 100 S C 1.406 176.064 174.600 0.098 0.000 0.967 100 S CA 0.873 59.164 58.200 0.151 0.000 0.920 100 S CB -0.113 63.193 63.200 0.177 0.000 0.773 100 S HN 0.812 nan 8.310 nan 0.000 0.529 101 D N 0.386 120.831 120.400 0.075 0.000 2.347 101 D HA 0.156 4.789 4.640 -0.011 0.000 0.213 101 D C 1.392 177.710 176.300 0.030 0.000 0.985 101 D CA 1.017 55.066 54.000 0.082 0.000 0.879 101 D CB 0.014 40.911 40.800 0.161 0.000 0.919 101 D HN 0.385 nan 8.370 nan 0.000 0.526 102 G N 0.542 109.359 108.800 0.028 0.000 3.288 102 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.195 102 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.195 102 G C 0.780 175.695 174.900 0.025 0.000 1.093 102 G CA 0.170 45.281 45.100 0.019 0.000 0.852 102 G HN 0.326 nan 8.290 nan 0.000 0.453 103 N N 2.183 120.888 118.700 0.009 0.000 2.268 103 N HA 0.412 5.145 4.740 -0.011 0.000 0.204 103 N C 1.384 176.915 175.510 0.035 0.000 1.124 103 N CA 1.404 54.468 53.050 0.025 0.000 0.838 103 N CB -0.018 38.476 38.487 0.011 0.000 0.994 103 N HN 1.726 nan 8.380 nan 0.000 0.489 104 G N 1.865 110.687 108.800 0.037 0.000 2.596 104 G HA2 -0.376 3.577 3.960 -0.011 0.000 0.295 104 G HA3 -0.376 3.577 3.960 -0.011 0.000 0.295 104 G C 0.745 175.518 174.900 -0.212 0.000 1.240 104 G CA 0.653 45.773 45.100 0.034 0.000 0.985 104 G HN 0.314 nan 8.290 nan 0.000 0.555 105 M N 1.625 120.811 119.600 -0.689 0.000 2.619 105 M HA 0.018 4.491 4.480 -0.011 0.000 0.251 105 M C 2.060 178.196 176.300 -0.273 0.000 1.106 105 M CA 0.669 55.404 55.300 -0.942 0.000 1.086 105 M CB -0.386 30.636 32.600 -2.629 0.000 1.465 105 M HN 0.482 nan 8.290 nan 0.000 0.506 106 N N 1.167 119.887 118.700 0.034 0.000 2.430 106 N HA -0.106 4.627 4.740 -0.011 0.000 0.186 106 N C 1.654 177.236 175.510 0.119 0.000 1.032 106 N CA 1.165 54.386 53.050 0.285 0.000 0.893 106 N CB -0.125 38.502 38.487 0.234 0.000 0.957 106 N HN 0.363 nan 8.380 nan 0.000 0.442 107 A N 0.704 123.481 122.820 -0.071 0.000 1.986 107 A HA -0.143 4.170 4.320 -0.011 0.000 0.220 107 A C 0.752 178.143 177.584 -0.322 0.000 1.171 107 A CA 0.771 52.623 52.037 -0.308 0.000 0.640 107 A CB -0.326 18.247 19.000 -0.712 0.000 0.811 107 A HN 0.326 nan 8.150 nan 0.000 0.451 108 W N 0.441 121.742 121.300 0.001 0.000 2.311 108 W HA 0.390 5.043 4.660 -0.011 0.000 0.317 108 W C 0.720 177.321 176.519 0.136 0.000 1.065 108 W CA -0.824 56.556 57.345 0.057 0.000 1.364 108 W CB 0.791 30.260 29.460 0.016 0.000 1.233 108 W HN 0.036 nan 8.180 nan 0.000 0.409 109 V N 3.618 123.684 119.914 0.253 0.000 2.282 109 V HA -0.364 3.750 4.120 -0.011 0.000 0.249 109 V C 2.354 178.549 176.094 0.168 0.000 1.057 109 V CA 2.684 65.088 62.300 0.173 0.000 1.032 109 V CB -1.263 30.624 31.823 0.106 0.000 0.645 109 V HN 0.678 nan 8.190 nan 0.000 0.447 110 A N -0.800 122.137 122.820 0.195 0.000 1.908 110 A HA -0.289 4.024 4.320 -0.011 0.000 0.218 110 A C 1.946 179.615 177.584 0.142 0.000 1.181 110 A CA 2.040 54.159 52.037 0.137 0.000 0.627 110 A CB -0.951 18.155 19.000 0.177 0.000 0.818 110 A HN 0.747 nan 8.150 nan 0.000 0.445 111 W N 0.605 121.946 121.300 0.068 0.000 2.333 111 W HA -0.223 4.430 4.660 -0.012 0.000 0.316 111 W C 2.464 178.988 176.519 0.008 0.000 1.215 111 W CA 2.311 59.655 57.345 -0.002 0.000 1.278 111 W CB -0.260 29.157 29.460 -0.071 0.000 1.154 111 W HN 0.304 nan 8.180 nan 0.000 0.486 112 R N 0.163 120.716 120.500 0.089 0.000 2.091 112 R HA -0.205 4.128 4.340 -0.011 0.000 0.238 112 R C 1.729 177.883 176.300 -0.244 0.000 1.136 112 R CA 1.978 57.990 56.100 -0.147 0.000 0.959 112 R CB -0.661 29.710 30.300 0.118 0.000 0.856 112 R HN 0.208 nan 8.270 nan 0.000 0.437 113 N N -0.111 118.503 118.700 -0.145 0.000 2.415 113 N HA -0.020 4.713 4.740 -0.011 0.000 0.176 113 N C 0.965 176.348 175.510 -0.212 0.000 1.042 113 N CA 0.860 53.821 53.050 -0.149 0.000 0.902 113 N CB 0.286 38.715 38.487 -0.097 0.000 0.986 113 N HN 0.304 nan 8.380 nan 0.000 0.447 114 R N -1.779 118.569 120.500 -0.254 0.000 2.517 114 R HA 0.328 4.662 4.340 -0.011 0.000 0.265 114 R C 0.870 177.079 176.300 -0.152 0.000 0.921 114 R CA 0.016 55.939 56.100 -0.295 0.000 1.054 114 R CB 0.561 30.496 30.300 -0.608 0.000 1.340 114 R HN 0.108 nan 8.270 nan 0.000 0.551 115 c N 0.452 118.880 118.600 -0.288 0.000 2.426 115 c HA 0.193 4.756 4.570 -0.011 0.000 0.436 115 c C 0.947 174.730 174.090 -0.513 0.000 1.380 115 c CA -0.387 55.763 56.329 -0.298 0.000 2.446 115 c CB 0.187 42.467 42.510 -0.384 0.000 2.794 115 c HN 0.245 nan 8.230 nan 0.000 0.559 116 K N 1.342 121.103 120.400 -1.065 0.000 2.484 116 K HA 0.300 4.614 4.320 -0.011 0.000 0.280 116 K C 1.034 177.408 176.600 -0.376 0.000 1.013 116 K CA 1.292 57.006 56.287 -0.955 0.000 1.029 116 K CB -0.133 31.552 32.500 -1.359 0.000 0.902 116 K HN 0.678 nan 8.250 nan 0.000 0.481 117 G N 2.557 111.248 108.800 -0.181 0.000 2.153 117 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.252 117 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.252 117 G C 0.074 174.946 174.900 -0.046 0.000 0.994 117 G CA 0.760 45.811 45.100 -0.081 0.000 0.698 117 G HN 0.888 nan 8.290 nan 0.000 0.521 118 T N -3.065 111.472 114.554 -0.027 0.000 2.927 118 T HA 0.572 4.915 4.350 -0.011 0.000 0.286 118 T C -0.249 174.497 174.700 0.077 0.000 1.040 118 T CA 0.084 62.202 62.100 0.030 0.000 1.010 118 T CB 2.184 71.094 68.868 0.070 0.000 1.177 118 T HN 0.068 nan 8.240 nan 0.000 0.546 119 D N 1.443 121.895 120.400 0.087 0.000 2.498 119 D HA 0.108 4.741 4.640 -0.011 0.000 0.229 119 D C 1.616 178.019 176.300 0.172 0.000 1.188 119 D CA -0.338 53.718 54.000 0.094 0.000 1.028 119 D CB -0.272 40.557 40.800 0.048 0.000 1.087 119 D HN 0.533 nan 8.370 nan 0.000 0.510 120 V N 1.419 121.470 119.914 0.229 0.000 2.809 120 V HA -0.140 3.974 4.120 -0.011 0.000 0.256 120 V C 2.027 178.337 176.094 0.360 0.000 1.080 120 V CA 0.965 63.499 62.300 0.389 0.000 1.102 120 V CB -0.388 31.611 31.823 0.293 0.000 0.705 120 V HN 0.415 nan 8.190 nan 0.000 0.475 121 Q N 1.601 121.524 119.800 0.205 0.000 2.234 121 Q HA -0.176 4.158 4.340 -0.011 0.000 0.206 121 Q C 2.151 178.224 176.000 0.122 0.000 0.980 121 Q CA 2.183 58.079 55.803 0.156 0.000 0.869 121 Q CB -0.449 28.348 28.738 0.098 0.000 0.912 121 Q HN 0.744 nan 8.270 nan 0.000 0.436 122 A N -0.164 122.693 122.820 0.062 0.000 1.986 122 A HA -0.187 4.127 4.320 -0.011 0.000 0.220 122 A C 1.641 179.131 177.584 -0.157 0.000 1.171 122 A CA 1.350 53.330 52.037 -0.094 0.000 0.640 122 A CB -1.255 17.616 19.000 -0.215 0.000 0.811 122 A HN 0.582 nan 8.150 nan 0.000 0.451 123 W N 0.062 121.396 121.300 0.057 0.000 2.525 123 W HA 0.040 4.692 4.660 -0.013 0.000 0.259 123 W C 1.698 178.248 176.519 0.052 0.000 1.253 123 W CA 0.973 58.356 57.345 0.063 0.000 1.262 123 W CB -0.239 29.266 29.460 0.075 0.000 1.122 123 W HN 0.535 nan 8.180 nan 0.000 0.607 124 I N -0.525 120.173 120.570 0.213 0.000 4.082 124 I HA 0.336 4.499 4.170 -0.011 0.000 0.337 124 I C 0.731 176.891 176.117 0.072 0.000 1.352 124 I CA -0.725 60.657 61.300 0.136 0.000 1.097 124 I CB -0.370 37.711 38.000 0.134 0.000 1.048 124 I HN -0.292 nan 8.210 nan 0.000 0.393 125 R N 1.812 122.339 120.500 0.044 0.000 2.570 125 R HA 0.530 4.864 4.340 -0.011 0.000 0.277 125 R C 1.001 177.307 176.300 0.010 0.000 1.039 125 R CA 0.627 56.736 56.100 0.015 0.000 1.065 125 R CB -0.148 30.145 30.300 -0.011 0.000 0.964 125 R HN 0.384 nan 8.270 nan 0.000 0.428 126 G N 1.024 109.830 108.800 0.010 0.000 2.205 126 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.261 126 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.261 126 G C 0.087 174.995 174.900 0.013 0.000 0.980 126 G CA 0.158 45.263 45.100 0.007 0.000 0.632 126 G HN 0.811 nan 8.290 nan 0.000 0.533 127 c N 0.694 119.306 118.600 0.020 0.000 2.536 127 c HA 0.620 5.184 4.570 -0.011 0.000 0.396 127 c C 1.221 175.321 174.090 0.017 0.000 1.279 127 c CA -0.613 55.728 56.329 0.020 0.000 2.148 127 c CB 0.872 43.398 42.510 0.027 0.000 2.584 127 c HN 0.518 nan 8.230 nan 0.000 0.579 128 R N 2.015 122.522 120.500 0.013 0.000 2.593 128 R HA 0.503 4.836 4.340 -0.011 0.000 0.282 128 R C -0.968 175.337 176.300 0.009 0.000 1.300 128 R CA -0.228 55.878 56.100 0.010 0.000 1.221 128 R CB -0.287 30.017 30.300 0.007 0.000 1.157 128 R HN 0.566 nan 8.270 nan 0.000 0.555 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502