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 1gwd_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 0.000 176.647 176.600 0.079 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 2 V N 5.133 125.069 119.914 0.036 0.000 2.333 2 V HA 0.406 4.520 4.120 -0.011 0.000 0.274 2 V C -0.269 175.878 176.094 0.088 0.000 1.028 2 V CA -0.527 61.853 62.300 0.132 0.000 0.851 2 V CB 0.158 32.050 31.823 0.115 0.000 1.000 2 V HN 0.536 nan 8.190 nan 0.000 0.456 3 F N 2.608 122.607 119.950 0.080 0.000 2.410 3 F HA 0.550 5.080 4.527 0.005 0.000 0.334 3 F C 1.319 177.115 175.800 -0.007 0.000 1.134 3 F CA 0.354 58.346 58.000 -0.013 0.000 1.227 3 F CB 0.712 39.630 39.000 -0.136 0.000 1.194 3 F HN 0.535 nan 8.300 nan 0.000 0.571 4 G N 1.571 110.428 108.800 0.095 0.000 2.476 4 G HA2 0.221 4.175 3.960 -0.011 0.000 0.269 4 G HA3 0.221 4.175 3.960 -0.011 0.000 0.269 4 G C 0.798 175.615 174.900 -0.139 0.000 1.195 4 G CA -0.573 44.557 45.100 0.050 0.000 0.843 4 G HN 0.775 nan 8.290 nan 0.000 0.545 5 R N 0.322 120.743 120.500 -0.132 0.000 2.082 5 R HA -0.145 4.189 4.340 -0.011 0.000 0.234 5 R C 2.371 178.567 176.300 -0.173 0.000 1.136 5 R CA 2.267 58.198 56.100 -0.282 0.000 0.935 5 R CB -0.685 29.709 30.300 0.157 0.000 0.842 5 R HN 0.551 nan 8.270 nan 0.000 0.430 6 c N 0.602 119.179 118.600 -0.038 0.000 2.440 6 c HA -0.036 4.528 4.570 -0.011 0.000 0.278 6 c C 2.556 176.640 174.090 -0.010 0.000 1.295 6 c CA 0.783 57.105 56.329 -0.010 0.000 1.738 6 c CB -0.829 41.690 42.510 0.014 0.000 1.987 6 c HN 0.658 nan 8.230 nan 0.000 0.492 7 E N 0.614 120.822 120.200 0.013 0.000 2.051 7 E HA -0.250 4.094 4.350 -0.011 0.000 0.192 7 E C 2.055 178.749 176.600 0.156 0.000 0.991 7 E CA 1.241 57.701 56.400 0.100 0.000 0.799 7 E CB -0.197 29.576 29.700 0.122 0.000 0.748 7 E HN 0.525 nan 8.360 nan 0.000 0.449 8 L N 0.779 122.018 121.223 0.026 0.000 2.056 8 L HA -0.055 4.278 4.340 -0.011 0.000 0.207 8 L C 2.274 179.002 176.870 -0.235 0.000 1.078 8 L CA 2.103 56.764 54.840 -0.298 0.000 0.749 8 L CB -0.658 41.025 42.059 -0.627 0.000 0.901 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.245 122.482 122.820 -0.155 0.000 1.883 9 A HA -0.177 4.136 4.320 -0.011 0.000 0.217 9 A C 2.470 180.030 177.584 -0.041 0.000 1.186 9 A CA 2.078 54.074 52.037 -0.069 0.000 0.624 9 A CB -1.274 17.720 19.000 -0.009 0.000 0.822 9 A HN 0.596 nan 8.150 nan 0.000 0.444 10 A N -0.290 122.520 122.820 -0.017 0.000 1.902 10 A HA 0.157 4.471 4.320 -0.011 0.000 0.217 10 A C 2.521 180.110 177.584 0.009 0.000 1.181 10 A CA 2.188 54.228 52.037 0.005 0.000 0.623 10 A CB -1.037 17.977 19.000 0.023 0.000 0.818 10 A HN 1.099 nan 8.150 nan 0.000 0.443 11 A N -0.732 122.099 122.820 0.018 0.000 1.898 11 A HA -0.094 4.220 4.320 -0.011 0.000 0.216 11 A C 2.261 179.869 177.584 0.041 0.000 1.181 11 A CA 1.776 53.851 52.037 0.064 0.000 0.620 11 A CB -0.516 18.509 19.000 0.041 0.000 0.819 11 A HN 0.526 nan 8.150 nan 0.000 0.442 12 M N -0.835 118.702 119.600 -0.106 0.000 2.159 12 M HA -0.143 4.330 4.480 -0.011 0.000 0.263 12 M C 2.276 178.511 176.300 -0.108 0.000 1.063 12 M CA 1.974 57.178 55.300 -0.161 0.000 1.110 12 M CB -0.245 32.230 32.600 -0.210 0.000 1.374 12 M HN 0.501 nan 8.290 nan 0.000 0.411 13 K N 0.672 121.036 120.400 -0.060 0.000 2.057 13 K HA -0.222 4.091 4.320 -0.011 0.000 0.207 13 K C 2.053 178.627 176.600 -0.043 0.000 1.049 13 K CA 1.613 57.877 56.287 -0.039 0.000 0.931 13 K CB -0.066 32.427 32.500 -0.012 0.000 0.714 13 K HN 0.130 nan 8.250 nan 0.000 0.440 14 R N -0.139 120.336 120.500 -0.042 0.000 2.120 14 R HA -0.119 4.214 4.340 -0.011 0.000 0.234 14 R C 0.938 177.116 176.300 -0.203 0.000 1.123 14 R CA 1.750 57.781 56.100 -0.115 0.000 0.975 14 R CB -0.241 29.984 30.300 -0.125 0.000 0.866 14 R HN 0.357 nan 8.270 nan 0.000 0.446 15 H N -1.157 117.839 119.070 -0.124 0.000 2.524 15 H HA 0.303 4.852 4.556 -0.013 0.000 0.280 15 H C 0.643 175.861 175.328 -0.184 0.000 1.018 15 H CA 0.667 56.625 56.048 -0.150 0.000 1.165 15 H CB 0.892 30.544 29.762 -0.184 0.000 1.411 15 H HN 0.518 nan 8.280 nan 0.000 0.569 16 G N 0.434 109.191 108.800 -0.072 0.000 2.137 16 G HA2 -0.284 3.670 3.960 -0.011 0.000 0.237 16 G HA3 -0.284 3.670 3.960 -0.011 0.000 0.237 16 G C 0.875 175.704 174.900 -0.118 0.000 1.002 16 G CA 0.393 45.451 45.100 -0.070 0.000 0.702 16 G HN 0.349 nan 8.290 nan 0.000 0.515 17 L N 1.589 122.668 121.223 -0.239 0.000 2.375 17 L HA 0.244 4.578 4.340 -0.011 0.000 0.215 17 L C 1.368 178.116 176.870 -0.202 0.000 1.108 17 L CA 1.017 55.583 54.840 -0.456 0.000 0.830 17 L CB -0.212 41.349 42.059 -0.830 0.000 0.959 17 L HN 0.495 nan 8.230 nan 0.000 0.457 18 D N -0.280 120.098 120.400 -0.037 0.000 2.412 18 D HA -0.131 4.502 4.640 -0.011 0.000 0.257 18 D C 0.510 176.909 176.300 0.165 0.000 1.217 18 D CA 0.240 54.302 54.000 0.104 0.000 0.897 18 D CB -0.162 40.679 40.800 0.068 0.000 1.132 18 D HN 0.308 nan 8.370 nan 0.000 0.493 19 N N 1.087 119.943 118.700 0.260 0.000 2.800 19 N HA -0.273 4.461 4.740 -0.011 0.000 0.250 19 N C -0.869 174.783 175.510 0.236 0.000 1.078 19 N CA 0.083 53.267 53.050 0.223 0.000 0.804 19 N CB -1.127 37.427 38.487 0.112 0.000 1.135 19 N HN 0.617 nan 8.380 nan 0.000 0.565 20 Y N 2.049 122.474 120.300 0.209 0.000 2.632 20 Y HA 0.014 4.558 4.550 -0.009 0.000 0.329 20 Y C 1.308 177.413 175.900 0.341 0.000 1.174 20 Y CA 0.839 59.046 58.100 0.179 0.000 1.469 20 Y CB 0.363 38.841 38.460 0.030 0.000 1.242 20 Y HN 0.085 nan 8.280 nan 0.000 0.540 21 R N 3.712 124.067 120.500 -0.241 0.000 3.863 21 R HA -0.213 4.121 4.340 -0.011 0.000 0.313 21 R C 0.985 177.298 176.300 0.022 0.000 1.202 21 R CA 1.019 57.090 56.100 -0.049 0.000 0.852 21 R CB -2.136 28.275 30.300 0.185 0.000 1.292 21 R HN 1.434 nan 8.270 nan 0.000 0.519 22 G N -1.315 107.476 108.800 -0.016 0.000 2.159 22 G HA2 -0.368 3.586 3.960 -0.011 0.000 0.256 22 G HA3 -0.368 3.586 3.960 -0.011 0.000 0.256 22 G C -0.238 174.532 174.900 -0.217 0.000 0.977 22 G CA 0.455 45.473 45.100 -0.137 0.000 0.652 22 G HN 0.360 nan 8.290 nan 0.000 0.531 23 Y N 2.380 122.748 120.300 0.113 0.000 2.404 23 Y HA 0.516 5.060 4.550 -0.011 0.000 0.344 23 Y C 1.288 177.299 175.900 0.184 0.000 0.970 23 Y CA -0.190 57.935 58.100 0.042 0.000 1.180 23 Y CB 1.101 39.446 38.460 -0.191 0.000 1.138 23 Y HN 0.396 nan 8.280 nan 0.000 0.510 24 S N 2.530 118.361 115.700 0.219 0.000 2.569 24 S HA -0.049 4.414 4.470 -0.011 0.000 0.274 24 S C 1.240 176.033 174.600 0.322 0.000 1.353 24 S CA -0.695 57.643 58.200 0.229 0.000 1.023 24 S CB 0.672 63.964 63.200 0.153 0.000 0.876 24 S HN 0.764 nan 8.310 nan 0.000 0.540 25 L N 2.846 124.244 121.223 0.292 0.000 2.021 25 L HA 0.026 4.359 4.340 -0.011 0.000 0.215 25 L C 2.531 179.561 176.870 0.266 0.000 1.074 25 L CA 2.584 57.602 54.840 0.297 0.000 0.760 25 L CB -1.567 40.595 42.059 0.171 0.000 0.889 25 L HN 1.020 nan 8.230 nan 0.000 0.433 26 G N -1.420 107.518 108.800 0.230 0.000 2.450 26 G HA2 -0.350 3.604 3.960 -0.011 0.000 0.220 26 G HA3 -0.350 3.604 3.960 -0.011 0.000 0.220 26 G C 1.398 176.420 174.900 0.204 0.000 1.130 26 G CA 1.104 46.364 45.100 0.267 0.000 0.760 26 G HN 0.538 nan 8.290 nan 0.000 0.557 27 N N -0.081 118.709 118.700 0.149 0.000 2.104 27 N HA -0.123 4.611 4.740 -0.011 0.000 0.190 27 N C 1.837 177.222 175.510 -0.208 0.000 1.024 27 N CA 1.529 54.605 53.050 0.044 0.000 0.853 27 N CB -0.262 38.182 38.487 -0.072 0.000 1.008 27 N HN 0.640 nan 8.380 nan 0.000 0.424 28 W N 0.237 121.482 121.300 -0.092 0.000 2.381 28 W HA -0.009 4.645 4.660 -0.011 0.000 0.301 28 W C 2.032 178.416 176.519 -0.225 0.000 1.205 28 W CA 0.179 57.379 57.345 -0.241 0.000 1.285 28 W CB -0.632 28.692 29.460 -0.226 0.000 1.133 28 W HN -0.144 nan 8.180 nan 0.000 0.521 29 V N -0.451 119.502 119.914 0.066 0.000 2.427 29 V HA -0.314 3.799 4.120 -0.011 0.000 0.248 29 V C 2.175 178.095 176.094 -0.289 0.000 1.051 29 V CA 1.642 63.932 62.300 -0.016 0.000 1.048 29 V CB -1.180 30.691 31.823 0.080 0.000 0.666 29 V HN 0.429 nan 8.190 nan 0.000 0.456 30 c N 0.592 118.858 118.600 -0.557 0.000 2.432 30 c HA -0.130 4.433 4.570 -0.011 0.000 0.277 30 c C 3.112 176.874 174.090 -0.547 0.000 1.249 30 c CA 1.035 56.720 56.329 -1.073 0.000 1.725 30 c CB -1.179 40.965 42.510 -0.610 0.000 2.028 30 c HN 0.577 nan 8.230 nan 0.000 0.477 31 A N 0.348 123.027 122.820 -0.234 0.000 1.902 31 A HA 0.081 4.394 4.320 -0.011 0.000 0.217 31 A C 2.482 179.945 177.584 -0.202 0.000 1.181 31 A CA 2.348 54.291 52.037 -0.158 0.000 0.623 31 A CB -1.212 17.567 19.000 -0.369 0.000 0.818 31 A HN 0.882 nan 8.150 nan 0.000 0.443 32 A N -0.096 122.611 122.820 -0.187 0.000 1.902 32 A HA -0.158 4.156 4.320 -0.011 0.000 0.217 32 A C 2.055 179.512 177.584 -0.212 0.000 1.181 32 A CA 2.374 54.363 52.037 -0.079 0.000 0.623 32 A CB -0.439 18.603 19.000 0.070 0.000 0.818 32 A HN 0.504 nan 8.150 nan 0.000 0.443 33 K N -0.681 119.406 120.400 -0.521 0.000 2.044 33 K HA -0.148 4.165 4.320 -0.011 0.000 0.210 33 K C 1.380 177.478 176.600 -0.837 0.000 1.049 33 K CA 2.009 57.592 56.287 -1.172 0.000 0.927 33 K CB -0.588 30.899 32.500 -1.688 0.000 0.713 33 K HN 0.353 nan 8.250 nan 0.000 0.443 34 F N 1.192 120.946 119.950 -0.327 0.000 2.293 34 F HA 0.054 4.576 4.527 -0.009 0.000 0.297 34 F C 2.200 177.936 175.800 -0.106 0.000 1.089 34 F CA 0.787 58.678 58.000 -0.183 0.000 1.377 34 F CB -0.306 38.611 39.000 -0.139 0.000 1.051 34 F HN 0.090 nan 8.300 nan 0.000 0.511 35 E N -0.258 119.972 120.200 0.049 0.000 2.076 35 E HA -0.078 4.266 4.350 -0.011 0.000 0.190 35 E C 1.930 178.550 176.600 0.034 0.000 0.979 35 E CA 1.643 58.088 56.400 0.076 0.000 0.807 35 E CB -0.324 29.431 29.700 0.092 0.000 0.761 35 E HN 0.414 nan 8.360 nan 0.000 0.454 36 S N -0.997 114.686 115.700 -0.027 0.000 2.817 36 S HA 0.103 4.567 4.470 -0.011 0.000 0.262 36 S C 0.438 175.002 174.600 -0.061 0.000 1.051 36 S CA 0.124 58.319 58.200 -0.009 0.000 1.185 36 S CB 0.177 63.404 63.200 0.044 0.000 1.152 36 S HN 0.044 nan 8.310 nan 0.000 0.653 37 N N 1.319 119.884 118.700 -0.224 0.000 2.708 37 N HA -0.227 4.506 4.740 -0.011 0.000 0.249 37 N C -0.456 174.905 175.510 -0.248 0.000 1.097 37 N CA 1.007 53.826 53.050 -0.385 0.000 0.710 37 N CB -2.275 36.103 38.487 -0.182 0.000 1.032 37 N HN 0.653 nan 8.380 nan 0.000 0.551 38 F N -3.870 116.067 119.950 -0.020 0.000 2.926 38 F HA -0.249 4.271 4.527 -0.012 0.000 0.288 38 F C 0.726 176.598 175.800 0.121 0.000 0.756 38 F CA 0.538 58.558 58.000 0.032 0.000 1.292 38 F CB -2.161 36.890 39.000 0.085 0.000 1.482 38 F HN 0.364 nan 8.300 nan 0.000 0.400 39 N N 1.003 119.840 118.700 0.228 0.000 2.439 39 N HA 0.284 5.018 4.740 -0.011 0.000 0.249 39 N C 1.218 176.829 175.510 0.169 0.000 1.003 39 N CA 0.620 53.782 53.050 0.187 0.000 0.942 39 N CB 1.236 39.788 38.487 0.110 0.000 1.115 39 N HN 0.230 nan 8.380 nan 0.000 0.505 40 T N 0.839 115.517 114.554 0.206 0.000 2.929 40 T HA -0.151 4.192 4.350 -0.011 0.000 0.271 40 T C 1.015 175.793 174.700 0.131 0.000 1.085 40 T CA 1.235 63.436 62.100 0.168 0.000 1.125 40 T CB -0.094 68.892 68.868 0.198 0.000 0.874 40 T HN 0.580 nan 8.240 nan 0.000 0.494 41 Q N 0.922 120.791 119.800 0.115 0.000 2.444 41 Q HA 0.426 4.759 4.340 -0.011 0.000 0.206 41 Q C 0.918 176.969 176.000 0.084 0.000 0.948 41 Q CA -0.072 55.790 55.803 0.098 0.000 0.946 41 Q CB -0.041 28.744 28.738 0.078 0.000 1.027 41 Q HN 0.723 nan 8.270 nan 0.000 0.513 42 A N 1.870 124.738 122.820 0.079 0.000 2.511 42 A HA 0.246 4.559 4.320 -0.011 0.000 0.242 42 A C 0.444 178.040 177.584 0.021 0.000 1.069 42 A CA 0.382 52.448 52.037 0.048 0.000 0.763 42 A CB 0.124 19.155 19.000 0.051 0.000 1.001 42 A HN 0.245 nan 8.150 nan 0.000 0.498 43 T N 0.132 114.663 114.554 -0.037 0.000 2.916 43 T HA 0.642 4.986 4.350 -0.011 0.000 0.305 43 T C -0.962 173.657 174.700 -0.135 0.000 1.119 43 T CA -0.884 61.119 62.100 -0.162 0.000 1.008 43 T CB 1.608 70.357 68.868 -0.198 0.000 1.129 43 T HN 0.825 nan 8.240 nan 0.000 0.480 44 N N 1.084 119.672 118.700 -0.186 0.000 2.455 44 N HA 0.341 5.075 4.740 -0.011 0.000 0.285 44 N C -1.317 174.118 175.510 -0.125 0.000 1.080 44 N CA -0.630 52.357 53.050 -0.106 0.000 0.932 44 N CB 2.366 40.824 38.487 -0.049 0.000 1.610 44 N HN 0.633 nan 8.380 nan 0.000 0.493 45 R N 2.324 122.771 120.500 -0.088 0.000 2.357 45 R HA 0.338 4.671 4.340 -0.011 0.000 0.296 45 R C -0.880 175.398 176.300 -0.037 0.000 1.052 45 R CA 0.043 56.102 56.100 -0.068 0.000 0.988 45 R CB 0.205 30.476 30.300 -0.049 0.000 1.025 45 R HN 0.599 nan 8.270 nan 0.000 0.469 46 N N 0.311 118.995 118.700 -0.027 0.000 2.472 46 N HA 0.170 4.904 4.740 -0.011 0.000 0.289 46 N C 0.502 176.006 175.510 -0.010 0.000 1.156 46 N CA -0.185 52.859 53.050 -0.010 0.000 0.940 46 N CB 1.496 39.984 38.487 0.002 0.000 1.200 46 N HN 0.741 nan 8.380 nan 0.000 0.511 47 T N -2.152 112.400 114.554 -0.004 0.000 2.737 47 T HA -0.261 4.083 4.350 -0.011 0.000 0.269 47 T C 1.113 175.807 174.700 -0.010 0.000 1.040 47 T CA 1.617 63.714 62.100 -0.006 0.000 1.142 47 T CB -0.443 68.425 68.868 -0.001 0.000 0.861 47 T HN 0.726 nan 8.240 nan 0.000 0.456 48 D N 1.486 121.878 120.400 -0.012 0.000 2.363 48 D HA 0.186 4.820 4.640 -0.011 0.000 0.226 48 D C 1.663 177.944 176.300 -0.030 0.000 1.020 48 D CA 0.674 54.660 54.000 -0.023 0.000 0.892 48 D CB -0.913 39.870 40.800 -0.028 0.000 0.900 48 D HN 0.674 nan 8.370 nan 0.000 0.531 49 G N 0.022 108.809 108.800 -0.023 0.000 2.199 49 G HA2 -0.311 3.643 3.960 -0.011 0.000 0.254 49 G HA3 -0.311 3.643 3.960 -0.011 0.000 0.254 49 G C 0.502 175.391 174.900 -0.018 0.000 0.982 49 G CA 0.574 45.661 45.100 -0.022 0.000 0.632 49 G HN 0.825 nan 8.290 nan 0.000 0.529 50 S N -0.619 115.068 115.700 -0.022 0.000 2.634 50 S HA 0.759 5.223 4.470 -0.011 0.000 0.261 50 S C 0.031 174.634 174.600 0.006 0.000 1.271 50 S CA 0.661 58.859 58.200 -0.003 0.000 0.985 50 S CB 2.014 65.204 63.200 -0.017 0.000 0.968 50 S HN 0.716 nan 8.310 nan 0.000 0.568 51 T N 0.996 115.574 114.554 0.039 0.000 2.909 51 T HA 0.481 4.825 4.350 -0.011 0.000 0.299 51 T C -1.673 172.959 174.700 -0.112 0.000 1.073 51 T CA -0.704 61.329 62.100 -0.113 0.000 0.999 51 T CB 1.507 70.231 68.868 -0.240 0.000 1.098 51 T HN 0.622 nan 8.240 nan 0.000 0.477 52 D N 1.249 121.518 120.400 -0.219 0.000 2.163 52 D HA 0.493 5.126 4.640 -0.011 0.000 0.248 52 D C -0.987 175.163 176.300 -0.251 0.000 1.035 52 D CA 0.007 53.971 54.000 -0.061 0.000 0.872 52 D CB 1.247 42.056 40.800 0.014 0.000 1.183 52 D HN 0.407 nan 8.370 nan 0.000 0.445 53 Y N -0.058 120.300 120.300 0.097 0.000 2.477 53 Y HA 0.515 5.057 4.550 -0.012 0.000 0.347 53 Y C 0.968 176.920 175.900 0.087 0.000 0.981 53 Y CA -0.430 57.720 58.100 0.082 0.000 1.033 53 Y CB 2.325 40.830 38.460 0.075 0.000 1.245 53 Y HN 0.645 nan 8.280 nan 0.000 0.455 54 G N 1.344 110.279 108.800 0.225 0.000 2.725 54 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.220 54 G HA3 -0.246 3.708 3.960 -0.011 0.000 0.220 54 G C 0.693 175.665 174.900 0.119 0.000 1.357 54 G CA -0.204 44.992 45.100 0.160 0.000 0.866 54 G HN 1.133 nan 8.290 nan 0.000 0.548 55 I N -2.187 118.432 120.570 0.082 0.000 2.335 55 I HA 0.056 4.219 4.170 -0.011 0.000 0.251 55 I C 2.023 178.170 176.117 0.049 0.000 1.129 55 I CA 1.845 63.178 61.300 0.054 0.000 1.402 55 I CB -0.302 37.683 38.000 -0.025 0.000 1.069 55 I HN 0.308 nan 8.210 nan 0.000 0.424 56 L N 0.739 122.013 121.223 0.085 0.000 2.857 56 L HA 0.244 4.578 4.340 -0.011 0.000 0.249 56 L C 0.094 177.173 176.870 0.349 0.000 1.172 56 L CA -0.164 54.761 54.840 0.142 0.000 0.980 56 L CB -0.003 42.120 42.059 0.108 0.000 1.299 56 L HN 0.239 nan 8.230 nan 0.000 0.535 57 Q N 1.163 121.109 119.800 0.242 0.000 2.443 57 Q HA -0.190 4.144 4.340 -0.011 0.000 0.337 57 Q C -0.121 176.040 176.000 0.269 0.000 1.401 57 Q CA 0.951 56.894 55.803 0.232 0.000 0.943 57 Q CB -1.604 27.252 28.738 0.197 0.000 1.177 57 Q HN 0.507 nan 8.270 nan 0.000 0.394 58 I N 1.355 122.093 120.570 0.280 0.000 2.533 58 I HA 0.018 4.181 4.170 -0.011 0.000 0.284 58 I C 1.281 177.598 176.117 0.333 0.000 1.109 58 I CA 0.138 61.586 61.300 0.247 0.000 1.412 58 I CB 0.420 38.539 38.000 0.197 0.000 1.396 58 I HN 0.186 nan 8.210 nan 0.000 0.543 59 N N 4.325 123.245 118.700 0.367 0.000 2.499 59 N HA 0.045 4.779 4.740 -0.011 0.000 0.281 59 N C 0.842 176.558 175.510 0.343 0.000 1.098 59 N CA -0.227 53.031 53.050 0.346 0.000 0.979 59 N CB 1.515 40.180 38.487 0.297 0.000 1.121 59 N HN 0.672 nan 8.380 nan 0.000 0.466 60 S N 3.111 118.968 115.700 0.261 0.000 2.561 60 S HA -0.064 4.400 4.470 -0.011 0.000 0.225 60 S C 1.687 176.263 174.600 -0.040 0.000 0.977 60 S CA 0.153 58.443 58.200 0.149 0.000 0.926 60 S CB -0.028 63.294 63.200 0.203 0.000 0.769 60 S HN 0.737 nan 8.310 nan 0.000 0.533 61 R N -0.009 120.424 120.500 -0.112 0.000 2.092 61 R HA 0.012 4.345 4.340 -0.011 0.000 0.231 61 R C 1.271 177.097 176.300 -0.790 0.000 1.119 61 R CA 1.780 57.624 56.100 -0.427 0.000 0.970 61 R CB -0.177 29.855 30.300 -0.447 0.000 0.864 61 R HN 0.609 nan 8.270 nan 0.000 0.440 62 W N -2.680 118.386 121.300 -0.389 0.000 2.968 62 W HA 0.232 4.886 4.660 -0.012 0.000 0.253 62 W C 1.126 177.173 176.519 -0.786 0.000 1.150 62 W CA -0.709 56.161 57.345 -0.790 0.000 1.463 62 W CB -0.009 28.485 29.460 -1.610 0.000 0.906 62 W HN 0.015 nan 8.180 nan 0.000 0.650 63 W N -0.071 121.353 121.300 0.206 0.000 2.762 63 W HA 0.244 4.898 4.660 -0.011 0.000 0.265 63 W C 0.818 177.369 176.519 0.053 0.000 1.263 63 W CA 0.061 57.481 57.345 0.124 0.000 1.411 63 W CB -0.275 29.244 29.460 0.098 0.000 1.065 63 W HN -0.305 nan 8.180 nan 0.000 0.609 64 c N -0.944 117.759 118.600 0.171 0.000 3.236 64 c HA 0.662 5.226 4.570 -0.011 0.000 0.312 64 c C -0.685 173.394 174.090 -0.018 0.000 1.374 64 c CA -1.380 54.984 56.329 0.059 0.000 1.455 64 c CB 1.027 43.536 42.510 -0.001 0.000 1.834 64 c HN 0.141 nan 8.230 nan 0.000 0.460 65 N N 0.642 119.310 118.700 -0.054 0.000 2.419 65 N HA 0.519 5.253 4.740 -0.011 0.000 0.277 65 N C -0.029 175.423 175.510 -0.096 0.000 1.006 65 N CA -0.095 52.917 53.050 -0.063 0.000 0.923 65 N CB 1.152 39.611 38.487 -0.047 0.000 1.140 65 N HN 0.865 nan 8.380 nan 0.000 0.488 66 D N 1.886 122.248 120.400 -0.064 0.000 2.500 66 D HA 0.205 4.839 4.640 -0.011 0.000 0.217 66 D C 1.110 177.407 176.300 -0.006 0.000 1.159 66 D CA 0.258 54.231 54.000 -0.044 0.000 0.828 66 D CB -0.267 40.551 40.800 0.030 0.000 1.039 66 D HN 0.691 nan 8.370 nan 0.000 0.512 67 G N 1.972 110.762 108.800 -0.017 0.000 2.212 67 G HA2 -0.387 3.566 3.960 -0.011 0.000 0.266 67 G HA3 -0.387 3.566 3.960 -0.011 0.000 0.266 67 G C 0.858 175.754 174.900 -0.007 0.000 0.978 67 G CA 0.500 45.592 45.100 -0.014 0.000 0.632 67 G HN 0.656 nan 8.290 nan 0.000 0.537 68 R N -0.825 119.677 120.500 0.004 0.000 2.668 68 R HA 0.483 4.816 4.340 -0.011 0.000 0.435 68 R C -0.391 175.906 176.300 -0.004 0.000 1.059 68 R CA 0.185 56.288 56.100 0.004 0.000 1.073 68 R CB -0.024 30.290 30.300 0.022 0.000 1.401 68 R HN 0.136 nan 8.270 nan 0.000 0.590 69 T N 2.294 116.834 114.554 -0.024 0.000 3.155 69 T HA 0.328 4.672 4.350 -0.011 0.000 0.384 69 T C -2.622 172.027 174.700 -0.084 0.000 1.351 69 T CA -1.549 60.521 62.100 -0.049 0.000 1.198 69 T CB 1.520 70.355 68.868 -0.054 0.000 1.106 69 T HN -0.001 nan 8.240 nan 0.000 0.564 70 P HA 0.211 nan 4.420 nan 0.000 0.262 70 P C 1.142 178.372 177.300 -0.117 0.000 1.182 70 P CA 1.127 64.178 63.100 -0.081 0.000 0.761 70 P CB 0.286 31.949 31.700 -0.061 0.000 0.795 71 G N 1.958 110.685 108.800 -0.122 0.000 2.162 71 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.260 71 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.260 71 G C 0.431 175.191 174.900 -0.234 0.000 0.976 71 G CA 0.303 45.313 45.100 -0.150 0.000 0.655 71 G HN 0.782 nan 8.290 nan 0.000 0.533 72 S N -0.422 115.131 115.700 -0.245 0.000 2.645 72 S HA 0.837 5.301 4.470 -0.011 0.000 0.266 72 S C 0.593 175.019 174.600 -0.290 0.000 1.258 72 S CA -0.457 57.530 58.200 -0.355 0.000 0.990 72 S CB 1.864 64.895 63.200 -0.282 0.000 0.967 72 S HN 0.473 nan 8.310 nan 0.000 0.556 73 R N 0.553 120.852 120.500 -0.335 0.000 2.875 73 R HA 0.493 4.826 4.340 -0.011 0.000 0.251 73 R C -0.727 175.500 176.300 -0.123 0.000 1.123 73 R CA -0.836 55.159 56.100 -0.175 0.000 1.064 73 R CB 0.225 30.475 30.300 -0.085 0.000 1.205 73 R HN 0.809 nan 8.270 nan 0.000 0.503 74 N N 1.132 119.802 118.700 -0.051 0.000 2.703 74 N HA 0.149 4.883 4.740 -0.011 0.000 0.283 74 N C 0.380 175.917 175.510 0.046 0.000 1.851 74 N CA -0.021 53.028 53.050 -0.003 0.000 0.826 74 N CB 0.047 38.529 38.487 -0.008 0.000 1.239 74 N HN 0.526 nan 8.380 nan 0.000 0.495 75 L N -0.702 120.553 121.223 0.054 0.000 2.191 75 L HA -0.095 4.239 4.340 -0.011 0.000 0.212 75 L C 1.409 178.416 176.870 0.228 0.000 1.103 75 L CA 0.908 55.819 54.840 0.118 0.000 0.769 75 L CB -0.259 41.798 42.059 -0.002 0.000 0.908 75 L HN 0.436 nan 8.230 nan 0.000 0.438 76 c N -0.152 118.611 118.600 0.271 0.000 2.626 76 c HA 0.118 4.682 4.570 -0.011 0.000 0.266 76 c C 0.971 175.123 174.090 0.103 0.000 1.317 76 c CA -0.624 55.824 56.329 0.197 0.000 1.716 76 c CB -1.366 41.261 42.510 0.195 0.000 1.819 76 c HN 0.624 nan 8.230 nan 0.000 0.578 77 N N 1.524 120.273 118.700 0.083 0.000 2.738 77 N HA -0.178 4.555 4.740 -0.011 0.000 0.249 77 N C -0.587 174.938 175.510 0.025 0.000 1.047 77 N CA 1.505 54.580 53.050 0.043 0.000 0.707 77 N CB -1.532 36.977 38.487 0.037 0.000 0.937 77 N HN 0.765 nan 8.380 nan 0.000 0.545 78 I N -4.127 116.455 120.570 0.019 0.000 2.894 78 I HA 0.674 4.838 4.170 -0.011 0.000 0.302 78 I C -2.731 173.367 176.117 -0.032 0.000 1.188 78 I CA -2.365 58.933 61.300 -0.004 0.000 1.014 78 I CB 2.965 40.965 38.000 -0.001 0.000 1.242 78 I HN -0.296 nan 8.210 nan 0.000 0.430 79 P HA 0.175 nan 4.420 nan 0.000 0.275 79 P C 0.443 177.650 177.300 -0.156 0.000 1.227 79 P CA -0.236 62.810 63.100 -0.091 0.000 0.781 79 P CB 1.377 33.033 31.700 -0.073 0.000 0.906 80 c N 1.594 120.024 118.600 -0.284 0.000 2.410 80 c HA -0.138 4.426 4.570 -0.011 0.000 0.281 80 c C 2.958 176.762 174.090 -0.477 0.000 1.318 80 c CA 1.806 57.789 56.329 -0.576 0.000 1.776 80 c CB -1.918 39.791 42.510 -1.335 0.000 1.942 80 c HN 0.722 nan 8.230 nan 0.000 0.508 81 S N 2.013 117.544 115.700 -0.282 0.000 2.400 81 S HA -0.161 4.303 4.470 -0.011 0.000 0.232 81 S C 1.926 176.495 174.600 -0.051 0.000 1.025 81 S CA 1.431 59.567 58.200 -0.108 0.000 0.993 81 S CB -0.533 62.636 63.200 -0.051 0.000 0.808 81 S HN 0.663 nan 8.310 nan 0.000 0.478 82 A N 1.744 124.526 122.820 -0.064 0.000 2.019 82 A HA 0.180 4.494 4.320 -0.011 0.000 0.219 82 A C 2.142 179.718 177.584 -0.014 0.000 1.164 82 A CA 1.184 53.203 52.037 -0.030 0.000 0.644 82 A CB -0.764 18.216 19.000 -0.033 0.000 0.805 82 A HN 0.601 nan 8.150 nan 0.000 0.449 83 L N -0.815 120.398 121.223 -0.016 0.000 2.610 83 L HA 0.063 4.396 4.340 -0.011 0.000 0.232 83 L C 1.359 178.277 176.870 0.080 0.000 1.149 83 L CA 0.193 55.053 54.840 0.034 0.000 0.872 83 L CB -0.180 41.921 42.059 0.070 0.000 0.992 83 L HN 0.356 nan 8.230 nan 0.000 0.447 84 L N -1.867 119.403 121.223 0.078 0.000 2.640 84 L HA 0.156 4.490 4.340 -0.011 0.000 0.230 84 L C 1.340 178.260 176.870 0.084 0.000 1.123 84 L CA -0.188 54.716 54.840 0.106 0.000 0.900 84 L CB 0.242 42.379 42.059 0.130 0.000 1.146 84 L HN 0.062 nan 8.230 nan 0.000 0.484 85 S N 0.163 115.899 115.700 0.060 0.000 2.569 85 S HA -0.040 4.423 4.470 -0.011 0.000 0.274 85 S C 1.599 176.253 174.600 0.090 0.000 1.353 85 S CA 0.286 58.520 58.200 0.056 0.000 1.023 85 S CB 0.980 64.200 63.200 0.033 0.000 0.876 85 S HN 0.417 nan 8.310 nan 0.000 0.540 86 S N 1.697 117.448 115.700 0.085 0.000 2.423 86 S HA -0.081 4.382 4.470 -0.011 0.000 0.231 86 S C 0.505 175.215 174.600 0.184 0.000 1.014 86 S CA 0.708 58.978 58.200 0.117 0.000 0.965 86 S CB -0.332 62.888 63.200 0.034 0.000 0.785 86 S HN 0.803 nan 8.310 nan 0.000 0.495 87 D N 1.983 122.449 120.400 0.109 0.000 2.347 87 D HA 0.175 4.809 4.640 -0.011 0.000 0.235 87 D C 0.990 177.288 176.300 -0.002 0.000 1.149 87 D CA -0.726 53.325 54.000 0.085 0.000 0.850 87 D CB 0.731 41.565 40.800 0.056 0.000 1.061 87 D HN 0.476 nan 8.370 nan 0.000 0.487 88 I N 1.072 121.584 120.570 -0.096 0.000 3.550 88 I HA -0.027 4.137 4.170 -0.011 0.000 0.295 88 I C 1.133 177.012 176.117 -0.397 0.000 1.291 88 I CA -0.138 61.007 61.300 -0.259 0.000 1.298 88 I CB -0.267 37.497 38.000 -0.394 0.000 1.026 88 I HN 0.085 nan 8.210 nan 0.000 0.491 89 T N 1.923 116.242 114.554 -0.392 0.000 2.653 89 T HA -0.247 4.097 4.350 -0.011 0.000 0.268 89 T C 2.116 176.703 174.700 -0.189 0.000 1.035 89 T CA 2.181 64.087 62.100 -0.322 0.000 1.154 89 T CB -0.301 68.536 68.868 -0.052 0.000 0.862 89 T HN 0.666 nan 8.240 nan 0.000 0.441 90 A N 0.948 123.697 122.820 -0.118 0.000 1.930 90 A HA -0.038 4.275 4.320 -0.011 0.000 0.217 90 A C 2.641 180.169 177.584 -0.093 0.000 1.175 90 A CA 1.790 53.779 52.037 -0.080 0.000 0.627 90 A CB -0.826 18.149 19.000 -0.042 0.000 0.815 90 A HN 0.421 nan 8.150 nan 0.000 0.443 91 S N -0.409 115.225 115.700 -0.109 0.000 2.359 91 S HA -0.147 4.317 4.470 -0.011 0.000 0.224 91 S C 1.944 176.444 174.600 -0.167 0.000 1.035 91 S CA 1.572 59.714 58.200 -0.098 0.000 1.018 91 S CB -0.454 62.689 63.200 -0.095 0.000 0.876 91 S HN 0.354 nan 8.310 nan 0.000 0.448 92 V N 2.482 122.235 119.914 -0.269 0.000 2.295 92 V HA -0.226 3.887 4.120 -0.011 0.000 0.246 92 V C 1.898 177.793 176.094 -0.333 0.000 1.049 92 V CA 1.846 63.930 62.300 -0.360 0.000 1.024 92 V CB -1.036 30.537 31.823 -0.417 0.000 0.648 92 V HN 0.502 nan 8.190 nan 0.000 0.447 93 N N -0.790 117.767 118.700 -0.239 0.000 2.061 93 N HA -0.258 4.476 4.740 -0.011 0.000 0.193 93 N C 1.936 177.352 175.510 -0.156 0.000 1.030 93 N CA 1.708 54.646 53.050 -0.187 0.000 0.856 93 N CB -0.338 38.087 38.487 -0.103 0.000 1.023 93 N HN 0.519 nan 8.380 nan 0.000 0.424 94 c N 0.828 119.358 118.600 -0.117 0.000 2.446 94 c HA 0.077 4.641 4.570 -0.011 0.000 0.277 94 c C 2.910 176.902 174.090 -0.164 0.000 1.275 94 c CA 0.877 57.152 56.329 -0.090 0.000 1.727 94 c CB -1.206 41.289 42.510 -0.024 0.000 2.010 94 c HN 0.487 nan 8.230 nan 0.000 0.486 95 A N 0.344 123.095 122.820 -0.115 0.000 1.940 95 A HA -0.217 4.097 4.320 -0.011 0.000 0.219 95 A C 2.180 179.736 177.584 -0.046 0.000 1.176 95 A CA 1.948 54.012 52.037 0.044 0.000 0.631 95 A CB -0.589 18.396 19.000 -0.025 0.000 0.814 95 A HN 0.775 nan 8.150 nan 0.000 0.446 96 K N -0.209 120.021 120.400 -0.283 0.000 2.057 96 K HA -0.149 4.164 4.320 -0.011 0.000 0.207 96 K C 2.072 178.666 176.600 -0.009 0.000 1.049 96 K CA 1.662 57.748 56.287 -0.334 0.000 0.931 96 K CB -0.181 31.900 32.500 -0.698 0.000 0.714 96 K HN 0.445 nan 8.250 nan 0.000 0.440 97 K N 0.671 121.026 120.400 -0.076 0.000 2.057 97 K HA -0.091 4.223 4.320 -0.011 0.000 0.207 97 K C 2.133 178.613 176.600 -0.200 0.000 1.049 97 K CA 1.214 57.478 56.287 -0.038 0.000 0.931 97 K CB -0.134 32.372 32.500 0.010 0.000 0.714 97 K HN 0.129 nan 8.250 nan 0.000 0.440 98 I N 0.403 120.660 120.570 -0.522 0.000 2.252 98 I HA -0.220 3.943 4.170 -0.011 0.000 0.245 98 I C 2.308 178.233 176.117 -0.320 0.000 1.102 98 I CA 0.777 61.563 61.300 -0.857 0.000 1.385 98 I CB -0.159 37.109 38.000 -1.221 0.000 1.064 98 I HN -0.034 nan 8.210 nan 0.000 0.414 99 V N -0.142 119.786 119.914 0.024 0.000 2.970 99 V HA -0.168 3.946 4.120 -0.011 0.000 0.260 99 V C 2.093 178.274 176.094 0.145 0.000 1.100 99 V CA 1.881 64.292 62.300 0.186 0.000 1.122 99 V CB -0.055 32.056 31.823 0.480 0.000 0.721 99 V HN 0.364 nan 8.190 nan 0.000 0.483 100 S N -0.633 115.147 115.700 0.134 0.000 2.558 100 S HA -0.040 4.424 4.470 -0.011 0.000 0.217 100 S C 1.387 176.027 174.600 0.068 0.000 0.975 100 S CA 0.706 58.979 58.200 0.121 0.000 0.912 100 S CB -0.089 63.204 63.200 0.154 0.000 0.776 100 S HN 0.747 nan 8.310 nan 0.000 0.526 101 D N 0.779 121.201 120.400 0.037 0.000 2.350 101 D HA 0.082 4.716 4.640 -0.011 0.000 0.216 101 D C 1.463 177.770 176.300 0.012 0.000 0.968 101 D CA 1.213 55.237 54.000 0.040 0.000 0.894 101 D CB -0.052 40.793 40.800 0.075 0.000 0.909 101 D HN 0.446 nan 8.370 nan 0.000 0.520 102 G N -0.388 108.423 108.800 0.019 0.000 3.033 102 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.196 102 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.196 102 G C 0.857 175.774 174.900 0.029 0.000 1.078 102 G CA -0.032 45.078 45.100 0.018 0.000 0.805 102 G HN 0.209 nan 8.290 nan 0.000 0.472 103 N N 2.357 121.067 118.700 0.016 0.000 2.314 103 N HA 0.359 5.093 4.740 -0.011 0.000 0.200 103 N C 1.582 177.119 175.510 0.045 0.000 1.135 103 N CA 1.378 54.450 53.050 0.036 0.000 0.835 103 N CB 0.586 39.089 38.487 0.027 0.000 0.989 103 N HN 1.270 nan 8.380 nan 0.000 0.478 104 G N 1.946 110.772 108.800 0.044 0.000 2.594 104 G HA2 -0.362 3.591 3.960 -0.011 0.000 0.297 104 G HA3 -0.362 3.591 3.960 -0.011 0.000 0.297 104 G C 0.878 175.646 174.900 -0.221 0.000 1.273 104 G CA 0.381 45.494 45.100 0.023 0.000 0.974 104 G HN 0.270 nan 8.290 nan 0.000 0.552 105 M N 0.925 120.081 119.600 -0.740 0.000 2.630 105 M HA 0.001 4.475 4.480 -0.011 0.000 0.254 105 M C 2.140 178.318 176.300 -0.203 0.000 1.092 105 M CA 1.232 55.963 55.300 -0.948 0.000 1.087 105 M CB -0.466 30.558 32.600 -2.627 0.000 1.453 105 M HN 0.548 nan 8.290 nan 0.000 0.509 106 N N 1.039 119.770 118.700 0.051 0.000 2.519 106 N HA -0.087 4.646 4.740 -0.011 0.000 0.186 106 N C 1.667 177.276 175.510 0.165 0.000 1.062 106 N CA 1.001 54.235 53.050 0.307 0.000 0.910 106 N CB -0.172 38.465 38.487 0.250 0.000 0.958 106 N HN 0.333 nan 8.380 nan 0.000 0.445 107 A N 0.296 123.126 122.820 0.017 0.000 2.024 107 A HA -0.133 4.181 4.320 -0.011 0.000 0.220 107 A C 0.289 177.760 177.584 -0.188 0.000 1.164 107 A CA 0.755 52.677 52.037 -0.191 0.000 0.643 107 A CB -0.224 18.446 19.000 -0.550 0.000 0.806 107 A HN 0.359 nan 8.150 nan 0.000 0.451 108 W N 0.378 121.683 121.300 0.008 0.000 2.317 108 W HA 0.374 5.028 4.660 -0.011 0.000 0.327 108 W C 0.683 177.285 176.519 0.137 0.000 1.036 108 W CA -0.859 56.525 57.345 0.064 0.000 1.419 108 W CB 0.912 30.395 29.460 0.038 0.000 1.253 108 W HN 0.002 nan 8.180 nan 0.000 0.392 109 V N 3.735 123.799 119.914 0.250 0.000 2.324 109 V HA -0.362 3.752 4.120 -0.011 0.000 0.250 109 V C 2.319 178.514 176.094 0.167 0.000 1.060 109 V CA 2.759 65.166 62.300 0.178 0.000 1.042 109 V CB -0.973 30.915 31.823 0.109 0.000 0.650 109 V HN 0.687 nan 8.190 nan 0.000 0.450 110 A N -1.346 121.590 122.820 0.194 0.000 1.969 110 A HA -0.263 4.051 4.320 -0.011 0.000 0.218 110 A C 1.920 179.579 177.584 0.125 0.000 1.169 110 A CA 1.725 53.836 52.037 0.123 0.000 0.635 110 A CB -0.802 18.286 19.000 0.147 0.000 0.810 110 A HN 0.779 nan 8.150 nan 0.000 0.445 111 W N 0.632 121.973 121.300 0.068 0.000 2.379 111 W HA -0.153 4.500 4.660 -0.012 0.000 0.307 111 W C 2.356 178.878 176.519 0.006 0.000 1.200 111 W CA 1.860 59.203 57.345 -0.003 0.000 1.297 111 W CB -0.169 29.244 29.460 -0.079 0.000 1.140 111 W HN 0.287 nan 8.180 nan 0.000 0.507 112 R N 0.347 120.890 120.500 0.072 0.000 2.073 112 R HA -0.182 4.151 4.340 -0.011 0.000 0.234 112 R C 1.807 177.955 176.300 -0.254 0.000 1.134 112 R CA 2.004 58.001 56.100 -0.172 0.000 0.952 112 R CB -0.643 29.719 30.300 0.104 0.000 0.850 112 R HN 0.142 nan 8.270 nan 0.000 0.433 113 N N 0.084 118.699 118.700 -0.142 0.000 2.409 113 N HA -0.052 4.681 4.740 -0.011 0.000 0.179 113 N C 0.935 176.312 175.510 -0.222 0.000 1.032 113 N CA 0.948 53.905 53.050 -0.154 0.000 0.898 113 N CB 0.212 38.639 38.487 -0.101 0.000 0.971 113 N HN 0.326 nan 8.380 nan 0.000 0.441 114 R N -1.736 118.599 120.500 -0.275 0.000 2.517 114 R HA 0.321 4.654 4.340 -0.011 0.000 0.265 114 R C 0.845 177.026 176.300 -0.199 0.000 0.921 114 R CA 0.002 55.903 56.100 -0.331 0.000 1.054 114 R CB 0.568 30.476 30.300 -0.654 0.000 1.340 114 R HN 0.130 nan 8.270 nan 0.000 0.551 115 c N 0.306 118.708 118.600 -0.330 0.000 2.544 115 c HA 0.187 4.751 4.570 -0.011 0.000 0.475 115 c C 0.929 174.713 174.090 -0.511 0.000 1.360 115 c CA -0.456 55.681 56.329 -0.320 0.000 2.555 115 c CB 0.120 42.423 42.510 -0.345 0.000 3.012 115 c HN 0.257 nan 8.230 nan 0.000 0.552 116 K N 1.363 121.110 120.400 -1.087 0.000 2.504 116 K HA 0.244 4.557 4.320 -0.011 0.000 0.278 116 K C 1.141 177.526 176.600 -0.357 0.000 1.025 116 K CA 1.338 57.069 56.287 -0.928 0.000 1.093 116 K CB -0.269 31.533 32.500 -1.163 0.000 0.873 116 K HN 0.728 nan 8.250 nan 0.000 0.483 117 G N 2.537 111.243 108.800 -0.157 0.000 2.168 117 G HA2 -0.309 3.645 3.960 -0.011 0.000 0.263 117 G HA3 -0.309 3.645 3.960 -0.011 0.000 0.263 117 G C 0.167 175.045 174.900 -0.036 0.000 0.977 117 G CA 0.826 45.887 45.100 -0.066 0.000 0.659 117 G HN 0.870 nan 8.290 nan 0.000 0.533 118 T N -2.749 111.791 114.554 -0.023 0.000 2.937 118 T HA 0.549 4.892 4.350 -0.011 0.000 0.283 118 T C 0.026 174.768 174.700 0.071 0.000 1.012 118 T CA 0.207 62.323 62.100 0.027 0.000 0.997 118 T CB 1.973 70.878 68.868 0.062 0.000 1.136 118 T HN 0.081 nan 8.240 nan 0.000 0.551 119 D N 1.280 121.723 120.400 0.071 0.000 2.600 119 D HA 0.076 4.709 4.640 -0.011 0.000 0.226 119 D C 1.649 178.027 176.300 0.130 0.000 1.119 119 D CA -0.255 53.786 54.000 0.069 0.000 1.051 119 D CB -0.583 40.230 40.800 0.020 0.000 1.106 119 D HN 0.529 nan 8.370 nan 0.000 0.491 120 V N 1.303 121.341 119.914 0.208 0.000 2.867 120 V HA -0.240 3.873 4.120 -0.011 0.000 0.260 120 V C 2.036 178.321 176.094 0.318 0.000 1.099 120 V CA 1.780 64.303 62.300 0.372 0.000 1.122 120 V CB -1.002 31.017 31.823 0.326 0.000 0.708 120 V HN 0.477 nan 8.190 nan 0.000 0.490 121 Q N 1.321 121.223 119.800 0.170 0.000 2.291 121 Q HA -0.081 4.252 4.340 -0.011 0.000 0.206 121 Q C 2.114 178.156 176.000 0.070 0.000 0.976 121 Q CA 1.860 57.737 55.803 0.123 0.000 0.875 121 Q CB -0.516 28.268 28.738 0.076 0.000 0.927 121 Q HN 0.728 nan 8.270 nan 0.000 0.450 122 A N -0.047 122.764 122.820 -0.014 0.000 2.024 122 A HA -0.168 4.146 4.320 -0.011 0.000 0.220 122 A C 1.413 178.857 177.584 -0.234 0.000 1.164 122 A CA 1.172 53.103 52.037 -0.177 0.000 0.643 122 A CB -1.058 17.744 19.000 -0.329 0.000 0.806 122 A HN 0.716 nan 8.150 nan 0.000 0.451 123 W N 0.078 121.415 121.300 0.061 0.000 2.465 123 W HA 0.021 4.673 4.660 -0.013 0.000 0.268 123 W C 1.779 178.330 176.519 0.052 0.000 1.242 123 W CA 0.971 58.358 57.345 0.070 0.000 1.248 123 W CB -0.131 29.380 29.460 0.086 0.000 1.118 123 W HN 0.521 nan 8.180 nan 0.000 0.587 124 I N -2.201 118.489 120.570 0.199 0.000 4.082 124 I HA 0.343 4.507 4.170 -0.011 0.000 0.337 124 I C 1.010 177.166 176.117 0.066 0.000 1.352 124 I CA -0.588 60.788 61.300 0.128 0.000 1.097 124 I CB -0.291 37.785 38.000 0.126 0.000 1.048 124 I HN -0.343 nan 8.210 nan 0.000 0.393 125 R N 2.276 122.797 120.500 0.035 0.000 2.538 125 R HA 0.275 4.609 4.340 -0.011 0.000 0.282 125 R C 1.299 177.602 176.300 0.006 0.000 1.009 125 R CA 1.610 57.714 56.100 0.006 0.000 1.063 125 R CB 0.203 30.485 30.300 -0.030 0.000 0.945 125 R HN 0.590 nan 8.270 nan 0.000 0.414 126 G N 2.658 111.464 108.800 0.009 0.000 2.179 126 G HA2 -0.307 3.647 3.960 -0.011 0.000 0.260 126 G HA3 -0.307 3.647 3.960 -0.011 0.000 0.260 126 G C 0.030 174.938 174.900 0.015 0.000 0.977 126 G CA 0.130 45.234 45.100 0.008 0.000 0.641 126 G HN 0.680 nan 8.290 nan 0.000 0.533 127 c N 0.790 119.403 118.600 0.022 0.000 2.536 127 c HA 0.628 5.191 4.570 -0.011 0.000 0.396 127 c C 1.180 175.282 174.090 0.019 0.000 1.279 127 c CA -0.751 55.592 56.329 0.023 0.000 2.148 127 c CB 0.851 43.379 42.510 0.030 0.000 2.584 127 c HN 0.559 nan 8.230 nan 0.000 0.579 128 R N 2.710 123.219 120.500 0.015 0.000 2.242 128 R HA 0.561 4.895 4.340 -0.011 0.000 0.334 128 R C -0.893 175.415 176.300 0.014 0.000 1.071 128 R CA 0.055 56.163 56.100 0.013 0.000 0.922 128 R CB -0.025 30.280 30.300 0.010 0.000 1.023 128 R HN 0.724 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502