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 3ke1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.158 176.300 -0.236 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 1 M CB 0.000 32.425 32.600 -0.291 0.000 1.302 2 D N 1.631 121.844 120.400 -0.311 0.000 2.564 2 D HA 0.617 5.256 4.640 -0.000 0.000 0.226 2 D C -1.121 175.106 176.300 -0.121 0.000 1.149 2 D CA 0.076 54.001 54.000 -0.125 0.000 0.994 2 D CB -0.698 40.066 40.800 -0.059 0.000 1.029 2 D HN 0.394 nan 8.370 nan 0.000 0.517 3 F N 2.095 122.096 119.950 0.084 0.000 2.382 3 F HA 0.476 5.003 4.527 -0.000 0.000 0.331 3 F C 1.200 177.040 175.800 0.067 0.000 1.121 3 F CA -0.191 57.855 58.000 0.078 0.000 1.183 3 F CB 0.798 39.826 39.000 0.046 0.000 1.207 3 F HN -0.052 nan 8.300 nan 0.000 0.555 4 R N 2.837 123.481 120.500 0.239 0.000 2.651 4 R HA 0.569 4.909 4.340 -0.000 0.000 0.278 4 R C -1.113 175.214 176.300 0.045 0.000 1.010 4 R CA -0.822 55.330 56.100 0.086 0.000 0.896 4 R CB 2.004 32.275 30.300 -0.048 0.000 1.211 4 R HN 0.788 nan 8.270 nan 0.000 0.456 5 I N -1.976 118.604 120.570 0.016 0.000 2.562 5 I HA 0.912 5.082 4.170 -0.000 0.000 0.301 5 I C 0.024 176.129 176.117 -0.020 0.000 1.003 5 I CA -0.830 60.469 61.300 -0.000 0.000 1.127 5 I CB 2.525 40.528 38.000 0.005 0.000 1.304 5 I HN 0.538 nan 8.210 nan 0.000 0.446 6 G N 3.672 112.460 108.800 -0.020 0.000 2.574 6 G HA2 0.666 4.626 3.960 -0.000 0.000 0.299 6 G HA3 0.666 4.626 3.960 -0.000 0.000 0.299 6 G C -1.723 173.180 174.900 0.005 0.000 1.298 6 G CA -0.655 44.437 45.100 -0.013 0.000 0.952 6 G HN 0.848 nan 8.290 nan 0.000 0.477 7 Q N -0.715 119.097 119.800 0.021 0.000 2.359 7 Q HA 0.746 5.086 4.340 -0.000 0.000 0.274 7 Q C -0.509 175.529 176.000 0.064 0.000 1.074 7 Q CA -0.891 54.934 55.803 0.037 0.000 0.810 7 Q CB 1.994 30.752 28.738 0.034 0.000 1.342 7 Q HN 0.987 nan 8.270 nan 0.000 0.427 8 G N 0.880 109.730 108.800 0.083 0.000 2.571 8 G HA2 0.588 4.548 3.960 -0.000 0.000 0.304 8 G HA3 0.588 4.548 3.960 -0.000 0.000 0.304 8 G C -2.274 172.731 174.900 0.176 0.000 1.314 8 G CA -0.861 44.308 45.100 0.115 0.000 0.975 8 G HN 0.610 nan 8.290 nan 0.000 0.485 9 Y N 0.938 121.264 120.300 0.044 0.000 2.492 9 Y HA 0.652 5.202 4.550 0.000 0.000 0.346 9 Y C -1.613 174.316 175.900 0.048 0.000 0.997 9 Y CA -0.854 57.270 58.100 0.040 0.000 1.025 9 Y CB 2.788 41.266 38.460 0.030 0.000 1.263 9 Y HN 0.612 nan 8.280 nan 0.000 0.454 10 D N 3.198 123.183 120.400 -0.691 0.000 2.655 10 D HA 0.562 5.202 4.640 -0.000 0.000 0.229 10 D C -2.032 173.836 176.300 -0.720 0.000 1.229 10 D CA -0.249 53.410 54.000 -0.568 0.000 0.807 10 D CB 2.651 43.376 40.800 -0.124 0.000 1.514 10 D HN 0.533 nan 8.370 nan 0.000 0.444 11 V N 3.000 122.580 119.914 -0.557 0.000 2.971 11 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 11 V C -1.695 174.140 176.094 -0.432 0.000 1.130 11 V CA -0.300 61.800 62.300 -0.334 0.000 0.964 11 V CB 2.134 33.867 31.823 -0.149 0.000 1.029 11 V HN 0.706 nan 8.190 nan 0.000 0.427 12 H N 3.236 122.298 119.070 -0.014 0.000 2.961 12 H HA 0.457 5.013 4.556 0.000 0.000 0.371 12 H C -0.993 174.346 175.328 0.018 0.000 1.190 12 H CA -0.601 55.449 56.048 0.003 0.000 1.138 12 H CB 2.259 32.020 29.762 -0.002 0.000 1.816 12 H HN 0.679 nan 8.280 nan 0.000 0.551 13 Q N 1.427 121.320 119.800 0.155 0.000 2.340 13 Q HA 0.311 4.651 4.340 -0.000 0.000 0.249 13 Q C -0.145 175.918 176.000 0.104 0.000 0.957 13 Q CA -0.427 55.437 55.803 0.102 0.000 0.882 13 Q CB 1.445 30.222 28.738 0.066 0.000 1.235 13 Q HN 0.288 nan 8.270 nan 0.000 0.439 14 L N 2.739 124.023 121.223 0.101 0.000 2.276 14 L HA 0.424 4.764 4.340 -0.000 0.000 0.286 14 L C -0.280 176.636 176.870 0.077 0.000 1.061 14 L CA -0.679 54.224 54.840 0.105 0.000 0.807 14 L CB 0.940 43.089 42.059 0.150 0.000 1.177 14 L HN 0.410 nan 8.230 nan 0.000 0.429 15 V N 1.820 121.769 119.914 0.058 0.000 3.007 15 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 15 V C -2.723 173.380 176.094 0.014 0.000 1.120 15 V CA -2.608 59.711 62.300 0.032 0.000 0.980 15 V CB 1.822 33.660 31.823 0.025 0.000 1.033 15 V HN 0.435 nan 8.190 nan 0.000 0.429 16 P HA 0.346 nan 4.420 nan 0.000 0.270 16 P C 0.865 178.157 177.300 -0.013 0.000 1.223 16 P CA 1.595 64.684 63.100 -0.019 0.000 0.785 16 P CB 0.758 32.446 31.700 -0.020 0.000 0.923 17 G N -0.621 108.167 108.800 -0.020 0.000 2.283 17 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.280 17 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.280 17 G C 0.279 175.173 174.900 -0.010 0.000 1.029 17 G CA 0.363 45.454 45.100 -0.015 0.000 0.840 17 G HN 0.900 nan 8.290 nan 0.000 0.505 18 R N -0.529 119.968 120.500 -0.005 0.000 2.686 18 R HA 0.882 5.222 4.340 -0.000 0.000 0.286 18 R C -2.892 173.409 176.300 0.003 0.000 0.969 18 R CA -1.297 54.800 56.100 -0.005 0.000 0.898 18 R CB 0.838 31.136 30.300 -0.005 0.000 1.183 18 R HN 0.191 nan 8.270 nan 0.000 0.456 19 P HA 0.174 nan 4.420 nan 0.000 0.271 19 P C -0.619 176.680 177.300 -0.002 0.000 1.216 19 P CA -0.627 62.471 63.100 -0.003 0.000 0.776 19 P CB 0.688 32.377 31.700 -0.020 0.000 0.881 20 L N 4.977 126.211 121.223 0.018 0.000 2.342 20 L HA 0.303 4.643 4.340 -0.000 0.000 0.285 20 L C -0.665 176.166 176.870 -0.065 0.000 1.095 20 L CA 0.221 55.057 54.840 -0.006 0.000 0.843 20 L CB -0.920 41.151 42.059 0.021 0.000 1.201 20 L HN 0.249 nan 8.230 nan 0.000 0.445 21 I N 6.962 127.484 120.570 -0.080 0.000 2.382 21 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 21 I C -0.610 175.441 176.117 -0.110 0.000 1.007 21 I CA -0.287 60.954 61.300 -0.097 0.000 1.142 21 I CB 1.170 39.116 38.000 -0.090 0.000 1.289 21 I HN 0.467 nan 8.210 nan 0.000 0.453 22 I N 4.873 125.378 120.570 -0.107 0.000 2.499 22 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 22 I C 0.834 176.907 176.117 -0.074 0.000 1.048 22 I CA -0.619 60.624 61.300 -0.095 0.000 1.062 22 I CB 2.036 39.982 38.000 -0.090 0.000 1.238 22 I HN 0.794 nan 8.210 nan 0.000 0.426 23 G N 4.138 112.898 108.800 -0.066 0.000 2.341 23 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.292 23 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.292 23 G C 1.024 175.899 174.900 -0.042 0.000 1.021 23 G CA 0.756 45.830 45.100 -0.044 0.000 0.905 23 G HN 1.626 nan 8.290 nan 0.000 0.508 24 G N -3.252 105.515 108.800 -0.056 0.000 2.184 24 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.264 24 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.264 24 G C 0.438 175.308 174.900 -0.049 0.000 0.975 24 G CA 0.645 45.715 45.100 -0.049 0.000 0.642 24 G HN 1.703 nan 8.290 nan 0.000 0.536 25 V N 1.843 121.721 119.914 -0.060 0.000 2.383 25 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 25 V C 0.769 176.792 176.094 -0.118 0.000 1.036 25 V CA -0.054 62.201 62.300 -0.074 0.000 0.889 25 V CB 1.531 33.317 31.823 -0.061 0.000 0.985 25 V HN 0.256 nan 8.190 nan 0.000 0.459 26 T N 7.174 121.665 114.554 -0.105 0.000 2.738 26 T HA 0.454 4.804 4.350 -0.000 0.000 0.293 26 T C -0.027 174.562 174.700 -0.185 0.000 0.913 26 T CA 0.329 62.363 62.100 -0.111 0.000 1.103 26 T CB -0.242 68.587 68.868 -0.065 0.000 0.880 26 T HN 0.381 nan 8.240 nan 0.000 0.526 27 I N 6.039 126.480 120.570 -0.214 0.000 2.354 27 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 27 I C -2.126 173.938 176.117 -0.089 0.000 0.989 27 I CA -2.837 58.279 61.300 -0.306 0.000 1.188 27 I CB 1.558 39.318 38.000 -0.400 0.000 1.342 27 I HN 0.301 nan 8.210 nan 0.000 0.457 28 P HA 0.070 nan 4.420 nan 0.000 0.263 28 P C -1.377 176.032 177.300 0.181 0.000 1.195 28 P CA 0.465 63.601 63.100 0.061 0.000 0.762 28 P CB 0.094 31.835 31.700 0.068 0.000 0.799 29 Y N 0.683 120.967 120.300 -0.027 0.000 2.522 29 Y HA 0.299 4.848 4.550 -0.000 0.000 0.326 29 Y C 1.233 177.124 175.900 -0.015 0.000 1.198 29 Y CA -0.408 57.682 58.100 -0.018 0.000 1.112 29 Y CB 0.492 38.937 38.460 -0.025 0.000 1.342 29 Y HN 0.290 nan 8.280 nan 0.000 0.460 30 E N 3.425 123.322 120.200 -0.504 0.000 2.204 30 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 30 E C 0.134 176.588 176.600 -0.245 0.000 0.990 30 E CA 1.718 57.906 56.400 -0.354 0.000 0.821 30 E CB -0.087 29.377 29.700 -0.394 0.000 0.750 30 E HN 0.541 nan 8.360 nan 0.000 0.477 31 R N -2.669 117.682 120.500 -0.248 0.000 2.836 31 R HA 0.680 5.020 4.340 -0.000 0.000 0.269 31 R C 0.106 176.509 176.300 0.171 0.000 1.010 31 R CA -0.397 55.697 56.100 -0.009 0.000 0.930 31 R CB 2.364 32.664 30.300 -0.001 0.000 1.218 31 R HN 0.239 nan 8.270 nan 0.000 0.473 32 G N 0.476 109.336 108.800 0.099 0.000 2.949 32 G HA2 0.584 4.544 3.960 -0.000 0.000 0.285 32 G HA3 0.584 4.544 3.960 -0.000 0.000 0.285 32 G C -1.212 173.713 174.900 0.042 0.000 1.395 32 G CA -0.955 44.190 45.100 0.076 0.000 0.901 32 G HN 0.248 nan 8.290 nan 0.000 0.519 33 L N 0.107 121.327 121.223 -0.005 0.000 2.350 33 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 33 L C -0.333 176.491 176.870 -0.077 0.000 1.099 33 L CA -0.704 54.117 54.840 -0.033 0.000 0.808 33 L CB 1.490 43.497 42.059 -0.086 0.000 1.149 33 L HN 0.326 nan 8.230 nan 0.000 0.442 34 L N 2.431 123.629 121.223 -0.042 0.000 2.295 34 L HA 0.899 5.239 4.340 -0.000 0.000 0.285 34 L C 0.083 176.907 176.870 -0.076 0.000 1.035 34 L CA 0.479 55.302 54.840 -0.028 0.000 0.806 34 L CB 1.188 43.271 42.059 0.041 0.000 1.214 34 L HN 0.697 nan 8.230 nan 0.000 0.426 39 A N 0.795 123.481 122.820 -0.223 0.000 2.665 39 A HA -0.220 4.100 4.320 -0.000 0.000 0.301 39 A C 0.258 177.513 177.584 -0.550 0.000 1.509 39 A CA 1.070 52.801 52.037 -0.510 0.000 0.789 39 A CB -1.773 16.880 19.000 -0.579 0.000 1.024 39 A HN 0.441 nan 8.150 nan 0.000 0.460 40 D N 0.197 120.248 120.400 -0.581 0.000 2.416 40 D HA 0.253 4.893 4.640 -0.000 0.000 0.240 40 D C 1.301 177.293 176.300 -0.513 0.000 1.250 40 D CA 0.792 54.526 54.000 -0.445 0.000 0.967 40 D CB 0.719 41.347 40.800 -0.288 0.000 1.059 40 D HN 0.368 nan 8.370 nan 0.000 0.512 41 V N 5.282 125.073 119.914 -0.206 0.000 2.324 41 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 41 V C 2.194 178.268 176.094 -0.032 0.000 1.060 41 V CA 1.639 63.937 62.300 -0.005 0.000 1.042 41 V CB -0.284 31.578 31.823 0.065 0.000 0.650 41 V HN 0.547 nan 8.190 nan 0.000 0.450 42 L N -0.322 120.866 121.223 -0.059 0.000 2.027 42 L HA -0.078 4.261 4.340 -0.000 0.000 0.206 42 L C 2.171 179.037 176.870 -0.006 0.000 1.074 42 L CA 2.086 56.907 54.840 -0.031 0.000 0.745 42 L CB -0.594 41.443 42.059 -0.037 0.000 0.898 42 L HN 0.317 nan 8.230 nan 0.000 0.433 43 L N -1.402 119.803 121.223 -0.029 0.000 2.141 43 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 43 L C 2.508 179.469 176.870 0.153 0.000 1.094 43 L CA 1.216 56.074 54.840 0.030 0.000 0.763 43 L CB -0.938 41.127 42.059 0.009 0.000 0.908 43 L HN 0.435 nan 8.230 nan 0.000 0.437 44 H N -0.192 118.908 119.070 0.050 0.000 2.319 44 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 44 H C 2.377 177.742 175.328 0.061 0.000 1.092 44 H CA 0.821 56.920 56.048 0.085 0.000 1.302 44 H CB 0.136 29.973 29.762 0.125 0.000 1.373 44 H HN 0.410 nan 8.280 nan 0.000 0.497 45 A N 1.185 124.097 122.820 0.154 0.000 1.877 45 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 45 A C 2.429 180.054 177.584 0.068 0.000 1.186 45 A CA 1.273 53.361 52.037 0.085 0.000 0.620 45 A CB -0.677 18.343 19.000 0.034 0.000 0.822 45 A HN 0.289 nan 8.150 nan 0.000 0.443 46 I N -0.408 120.190 120.570 0.047 0.000 2.208 46 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 46 I C 2.618 178.721 176.117 -0.023 0.000 1.097 46 I CA 1.759 63.065 61.300 0.010 0.000 1.363 46 I CB -0.810 37.189 38.000 -0.001 0.000 1.051 46 I HN 0.266 nan 8.210 nan 0.000 0.413 47 T N 0.121 114.673 114.554 -0.004 0.000 2.635 47 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 47 T C 1.563 176.211 174.700 -0.086 0.000 1.040 47 T CA 1.962 64.005 62.100 -0.094 0.000 1.156 47 T CB -0.368 68.534 68.868 0.057 0.000 0.863 47 T HN 0.299 nan 8.240 nan 0.000 0.430 48 D N 0.845 121.303 120.400 0.096 0.000 2.117 48 D HA -0.001 4.639 4.640 -0.000 0.000 0.197 48 D C 2.305 178.663 176.300 0.096 0.000 0.987 48 D CA 1.208 55.308 54.000 0.167 0.000 0.829 48 D CB -0.514 40.377 40.800 0.153 0.000 0.961 48 D HN 0.373 nan 8.370 nan 0.000 0.460 49 A N 0.065 122.911 122.820 0.043 0.000 1.940 49 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 49 A C 2.327 179.894 177.584 -0.028 0.000 1.176 49 A CA 1.120 53.166 52.037 0.015 0.000 0.631 49 A CB -0.700 18.305 19.000 0.008 0.000 0.814 49 A HN 0.265 nan 8.150 nan 0.000 0.446 50 L N -2.361 118.807 121.223 -0.091 0.000 2.068 50 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 50 L C 2.416 179.204 176.870 -0.136 0.000 1.076 50 L CA 0.849 55.593 54.840 -0.159 0.000 0.753 50 L CB -0.514 41.395 42.059 -0.250 0.000 0.910 50 L HN 0.319 nan 8.230 nan 0.000 0.439 51 F N 0.607 120.505 119.950 -0.087 0.000 2.126 51 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 51 F C 2.474 178.225 175.800 -0.081 0.000 1.096 51 F CA 1.296 59.235 58.000 -0.102 0.000 1.255 51 F CB -1.498 37.434 39.000 -0.112 0.000 0.997 51 F HN 0.031 nan 8.300 nan 0.000 0.479 52 G N -0.678 108.200 108.800 0.130 0.000 2.421 52 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 52 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 52 G C 1.926 176.809 174.900 -0.028 0.000 1.171 52 G CA 0.994 46.123 45.100 0.048 0.000 0.775 52 G HN 0.480 nan 8.290 nan 0.000 0.543 53 A N 1.028 123.803 122.820 -0.076 0.000 1.902 53 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 53 A C 2.617 179.976 177.584 -0.376 0.000 1.181 53 A CA 2.138 54.075 52.037 -0.168 0.000 0.623 53 A CB -0.600 18.308 19.000 -0.154 0.000 0.818 53 A HN 0.880 nan 8.150 nan 0.000 0.443 54 A N -1.539 121.038 122.820 -0.406 0.000 2.238 54 A HA 0.485 4.805 4.320 -0.000 0.000 0.208 54 A C 1.383 178.844 177.584 -0.206 0.000 1.177 54 A CA 1.083 52.723 52.037 -0.662 0.000 0.804 54 A CB -1.089 17.719 19.000 -0.319 0.000 0.823 54 A HN 2.026 nan 8.150 nan 0.000 0.482 55 A N -1.208 121.555 122.820 -0.094 0.000 2.745 55 A HA -0.164 4.156 4.320 -0.000 0.000 0.296 55 A C 0.679 178.300 177.584 0.062 0.000 1.500 55 A CA 1.218 53.259 52.037 0.007 0.000 0.766 55 A CB -2.270 16.744 19.000 0.022 0.000 1.030 55 A HN 0.673 nan 8.150 nan 0.000 0.489 56 L N -1.197 120.089 121.223 0.105 0.000 2.741 56 L HA 0.463 4.803 4.340 -0.000 0.000 0.237 56 L C 1.690 178.593 176.870 0.055 0.000 1.178 56 L CA 0.451 55.378 54.840 0.144 0.000 0.973 56 L CB -0.413 41.823 42.059 0.295 0.000 1.255 56 L HN 1.397 nan 8.230 nan 0.000 0.498 57 G N 1.605 110.410 108.800 0.008 0.000 2.554 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 57 G C -0.729 174.143 174.900 -0.047 0.000 1.172 57 G CA 0.125 45.191 45.100 -0.057 0.000 0.950 57 G HN 0.478 nan 8.290 nan 0.000 0.557 58 D N -1.656 118.664 120.400 -0.133 0.000 2.664 58 D HA 0.607 5.247 4.640 -0.000 0.000 0.292 58 D C 1.280 177.466 176.300 -0.190 0.000 1.214 58 D CA -0.092 53.867 54.000 -0.069 0.000 0.932 58 D CB 0.473 41.279 40.800 0.009 0.000 1.420 58 D HN 0.884 nan 8.370 nan 0.000 0.471 59 I N -0.034 120.546 120.570 0.015 0.000 2.208 59 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 59 I C 1.886 177.957 176.117 -0.077 0.000 1.097 59 I CA 2.069 63.395 61.300 0.043 0.000 1.363 59 I CB -0.273 37.840 38.000 0.188 0.000 1.051 59 I HN 0.624 nan 8.210 nan 0.000 0.413 60 G N -0.376 108.397 108.800 -0.044 0.000 2.650 60 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 60 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 60 G C 1.775 176.612 174.900 -0.104 0.000 1.136 60 G CA 0.681 45.760 45.100 -0.035 0.000 0.789 60 G HN 0.463 nan 8.290 nan 0.000 0.536 61 R N -0.264 120.117 120.500 -0.198 0.000 2.246 61 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 61 R C 1.930 177.959 176.300 -0.451 0.000 0.984 61 R CA 1.103 57.031 56.100 -0.287 0.000 1.015 61 R CB -0.937 29.178 30.300 -0.308 0.000 0.930 61 R HN 0.594 nan 8.270 nan 0.000 0.475 62 H N -1.990 116.759 119.070 -0.536 0.000 2.557 62 H HA 0.308 4.864 4.556 -0.000 0.000 0.281 62 H C -0.305 174.777 175.328 -0.410 0.000 0.990 62 H CA 0.435 56.060 56.048 -0.705 0.000 1.278 62 H CB 0.536 29.448 29.762 -1.416 0.000 1.451 62 H HN 0.341 nan 8.280 nan 0.000 0.516 75 S N -0.894 114.802 115.700 -0.007 0.000 2.423 75 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 75 S C 1.630 176.232 174.600 0.003 0.000 1.014 75 S CA 0.951 59.173 58.200 0.038 0.000 0.965 75 S CB -0.270 62.933 63.200 0.005 0.000 0.785 75 S HN 0.372 nan 8.310 nan 0.000 0.495 76 R N 1.093 121.578 120.500 -0.025 0.000 2.073 76 R HA 0.065 4.405 4.340 -0.000 0.000 0.229 76 R C 2.612 178.889 176.300 -0.038 0.000 1.120 76 R CA 1.118 57.202 56.100 -0.027 0.000 0.967 76 R CB -0.464 29.819 30.300 -0.028 0.000 0.862 76 R HN 0.385 nan 8.270 nan 0.000 0.436 77 A N 1.536 124.323 122.820 -0.055 0.000 1.883 77 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 77 A C 2.189 179.699 177.584 -0.123 0.000 1.186 77 A CA 1.264 53.255 52.037 -0.076 0.000 0.624 77 A CB -0.593 18.356 19.000 -0.085 0.000 0.822 77 A HN 0.171 nan 8.150 nan 0.000 0.444 78 L N -1.157 119.956 121.223 -0.184 0.000 2.093 78 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 78 L C 2.524 179.360 176.870 -0.056 0.000 1.085 78 L CA 0.977 55.626 54.840 -0.318 0.000 0.755 78 L CB -0.583 41.228 42.059 -0.415 0.000 0.904 78 L HN 0.444 nan 8.230 nan 0.000 0.435 79 L N 0.037 121.251 121.223 -0.014 0.000 2.093 79 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 79 L C 2.723 179.578 176.870 -0.025 0.000 1.085 79 L CA 1.585 56.420 54.840 -0.009 0.000 0.755 79 L CB -0.428 41.627 42.059 -0.006 0.000 0.904 79 L HN 0.062 nan 8.230 nan 0.000 0.435 80 R N -0.551 119.937 120.500 -0.020 0.000 2.073 80 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 80 R C 2.233 178.543 176.300 0.017 0.000 1.134 80 R CA 1.508 57.602 56.100 -0.009 0.000 0.952 80 R CB -0.402 29.891 30.300 -0.011 0.000 0.850 80 R HN 0.357 nan 8.270 nan 0.000 0.433 81 E N 0.690 120.914 120.200 0.041 0.000 2.077 81 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 81 E C 1.939 178.662 176.600 0.204 0.000 0.989 81 E CA 1.420 57.903 56.400 0.138 0.000 0.800 81 E CB -0.515 29.281 29.700 0.159 0.000 0.746 81 E HN 0.334 nan 8.360 nan 0.000 0.452 82 C N 0.296 119.702 119.300 0.177 0.000 2.376 82 C HA -0.196 4.264 4.460 -0.000 0.000 0.275 82 C C 2.800 177.682 174.990 -0.180 0.000 1.200 82 C CA 1.994 60.892 59.018 -0.200 0.000 1.756 82 C CB -1.474 25.934 27.740 -0.554 0.000 2.050 82 C HN 0.577 nan 8.230 nan 0.000 0.460 83 A N -0.584 122.176 122.820 -0.100 0.000 1.908 83 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 83 A C 2.454 180.043 177.584 0.009 0.000 1.181 83 A CA 2.480 54.486 52.037 -0.052 0.000 0.627 83 A CB -1.396 17.586 19.000 -0.030 0.000 0.818 83 A HN 0.742 nan 8.150 nan 0.000 0.445 84 S N -0.661 115.062 115.700 0.038 0.000 2.359 84 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 84 S C 2.186 176.843 174.600 0.095 0.000 1.035 84 S CA 1.723 59.963 58.200 0.067 0.000 1.018 84 S CB -0.321 62.929 63.200 0.083 0.000 0.876 84 S HN 0.630 nan 8.310 nan 0.000 0.448 85 R N -0.114 120.461 120.500 0.125 0.000 2.115 85 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 85 R C 2.252 178.657 176.300 0.175 0.000 1.100 85 R CA 1.231 57.437 56.100 0.178 0.000 0.980 85 R CB -0.399 30.063 30.300 0.270 0.000 0.875 85 R HN 0.320 nan 8.270 nan 0.000 0.445 86 V N 0.868 120.853 119.914 0.118 0.000 2.343 86 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 86 V C 2.357 178.576 176.094 0.209 0.000 1.051 86 V CA 2.032 64.424 62.300 0.154 0.000 1.036 86 V CB -0.547 31.298 31.823 0.035 0.000 0.654 86 V HN 0.396 nan 8.190 nan 0.000 0.451 87 A N -0.622 122.272 122.820 0.125 0.000 1.969 87 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 87 A C 2.173 179.801 177.584 0.073 0.000 1.169 87 A CA 1.833 53.925 52.037 0.092 0.000 0.635 87 A CB -0.461 18.574 19.000 0.058 0.000 0.810 87 A HN 0.565 nan 8.150 nan 0.000 0.445 88 Q N -0.228 119.626 119.800 0.091 0.000 2.170 88 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 88 Q C 1.794 177.835 176.000 0.069 0.000 0.976 88 Q CA 1.665 57.513 55.803 0.075 0.000 0.858 88 Q CB -0.397 28.398 28.738 0.096 0.000 0.907 88 Q HN 0.564 nan 8.270 nan 0.000 0.433 89 A N -0.822 122.073 122.820 0.125 0.000 2.208 89 A HA 0.344 4.664 4.320 -0.000 0.000 0.209 89 A C 1.418 178.923 177.584 -0.132 0.000 1.161 89 A CA 0.729 52.837 52.037 0.119 0.000 0.782 89 A CB -0.463 18.761 19.000 0.374 0.000 0.816 89 A HN 0.661 nan 8.150 nan 0.000 0.477 90 G N -2.051 106.674 108.800 -0.125 0.000 2.130 90 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 90 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 90 G C -0.207 174.451 174.900 -0.403 0.000 0.999 90 G CA -0.027 44.911 45.100 -0.270 0.000 0.686 90 G HN 0.298 nan 8.290 nan 0.000 0.515 91 F N 0.770 120.720 119.950 0.001 0.000 2.458 91 F HA 0.780 5.307 4.527 0.000 0.000 0.330 91 F C 0.634 176.430 175.800 -0.005 0.000 1.082 91 F CA -0.324 57.673 58.000 -0.006 0.000 0.995 91 F CB 1.975 40.980 39.000 0.007 0.000 1.170 91 F HN 0.311 nan 8.300 nan 0.000 0.478 92 A N 3.230 126.154 122.820 0.173 0.000 2.325 92 A HA 0.769 5.089 4.320 -0.000 0.000 0.333 92 A C -0.583 177.072 177.584 0.118 0.000 1.155 92 A CA -0.690 51.412 52.037 0.108 0.000 0.814 92 A CB 0.468 19.504 19.000 0.060 0.000 1.206 92 A HN 0.722 nan 8.150 nan 0.000 0.482 93 I N 2.488 123.107 120.570 0.080 0.000 2.371 93 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 93 I C 1.172 177.333 176.117 0.072 0.000 1.028 93 I CA -0.549 60.789 61.300 0.064 0.000 1.345 93 I CB 0.991 39.008 38.000 0.029 0.000 1.407 93 I HN 0.734 nan 8.210 nan 0.000 0.501 94 R N 4.167 124.721 120.500 0.091 0.000 2.087 94 R HA 0.186 4.526 4.340 -0.000 0.000 0.216 94 R C 0.255 176.588 176.300 0.054 0.000 1.114 94 R CA 0.727 56.885 56.100 0.097 0.000 1.002 94 R CB -0.197 30.201 30.300 0.163 0.000 0.903 94 R HN 0.845 nan 8.270 nan 0.000 0.445 95 N N -1.005 117.718 118.700 0.038 0.000 2.823 95 N HA 0.142 4.882 4.740 -0.000 0.000 0.251 95 N C -1.538 173.976 175.510 0.007 0.000 1.392 95 N CA -0.503 52.558 53.050 0.017 0.000 0.864 95 N CB 2.032 40.524 38.487 0.008 0.000 1.481 95 N HN -0.223 nan 8.380 nan 0.000 0.508 96 V N 0.526 120.441 119.914 0.001 0.000 2.709 96 V HA 0.436 4.555 4.120 -0.000 0.000 0.308 96 V C -1.194 174.899 176.094 -0.003 0.000 1.062 96 V CA -0.452 61.846 62.300 -0.003 0.000 0.901 96 V CB 1.755 33.574 31.823 -0.008 0.000 1.003 96 V HN 0.905 nan 8.190 nan 0.000 0.425 97 D N 2.446 122.845 120.400 -0.002 0.000 2.527 97 D HA 0.861 5.501 4.640 -0.000 0.000 0.233 97 D C -0.809 175.492 176.300 0.003 0.000 1.063 97 D CA -0.005 53.995 54.000 -0.001 0.000 0.880 97 D CB 2.540 43.339 40.800 -0.002 0.000 1.457 97 D HN 0.759 nan 8.370 nan 0.000 0.475 98 S N 0.079 115.781 115.700 0.003 0.000 2.567 98 S HA 0.706 5.176 4.470 -0.000 0.000 0.270 98 S C -1.393 173.210 174.600 0.005 0.000 1.152 98 S CA -0.859 57.345 58.200 0.007 0.000 0.835 98 S CB 1.565 64.768 63.200 0.004 0.000 1.115 98 S HN 0.300 nan 8.310 nan 0.000 0.459 99 T N 1.727 116.286 114.554 0.008 0.000 2.881 99 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 99 T C -0.682 174.018 174.700 -0.001 0.000 1.000 99 T CA -0.463 61.640 62.100 0.004 0.000 0.978 99 T CB 0.800 69.674 68.868 0.010 0.000 0.997 99 T HN 0.640 nan 8.240 nan 0.000 0.443 100 I N 3.351 123.916 120.570 -0.008 0.000 2.359 100 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 100 I C -0.388 175.719 176.117 -0.016 0.000 0.987 100 I CA -0.801 60.489 61.300 -0.017 0.000 1.225 100 I CB 1.289 39.274 38.000 -0.024 0.000 1.366 100 I HN 0.474 nan 8.210 nan 0.000 0.466 101 I N 6.166 126.726 120.570 -0.016 0.000 2.354 101 I HA 0.649 4.819 4.170 -0.000 0.000 0.286 101 I C -0.124 175.979 176.117 -0.023 0.000 1.007 101 I CA -0.249 61.040 61.300 -0.018 0.000 1.167 101 I CB 1.341 39.334 38.000 -0.012 0.000 1.320 101 I HN 0.637 nan 8.210 nan 0.000 0.458 102 A N 4.540 127.341 122.820 -0.032 0.000 2.437 102 A HA 0.445 4.765 4.320 -0.000 0.000 0.293 102 A C 0.106 177.668 177.584 -0.037 0.000 1.038 102 A CA -0.476 51.537 52.037 -0.040 0.000 0.708 102 A CB 1.904 20.862 19.000 -0.071 0.000 1.251 102 A HN 0.585 nan 8.150 nan 0.000 0.409 103 Q N 1.253 121.039 119.800 -0.022 0.000 2.079 103 Q HA 0.258 4.598 4.340 -0.000 0.000 0.200 103 Q C 0.591 176.585 176.000 -0.010 0.000 0.974 103 Q CA 2.346 58.144 55.803 -0.009 0.000 0.840 103 Q CB 0.052 28.797 28.738 0.011 0.000 0.898 103 Q HN 1.381 nan 8.270 nan 0.000 0.430 104 A N -0.568 122.233 122.820 -0.030 0.000 2.606 104 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 104 A C -2.689 174.691 177.584 -0.339 0.000 1.082 104 A CA -1.276 50.719 52.037 -0.070 0.000 0.685 104 A CB 1.069 20.122 19.000 0.088 0.000 1.284 104 A HN 0.110 nan 8.150 nan 0.000 0.408 105 P HA 0.531 nan 4.420 nan 0.000 0.302 105 P C -0.153 177.092 177.300 -0.091 0.000 1.307 105 P CA -0.286 62.693 63.100 -0.202 0.000 0.754 105 P CB 0.317 31.893 31.700 -0.208 0.000 1.298 106 K N 0.476 120.868 120.400 -0.013 0.000 2.447 106 K HA 0.114 4.434 4.320 -0.000 0.000 0.281 106 K C 0.888 177.514 176.600 0.043 0.000 1.031 106 K CA 0.354 56.644 56.287 0.005 0.000 1.019 106 K CB -1.364 31.142 32.500 0.011 0.000 0.918 106 K HN 0.452 nan 8.250 nan 0.000 0.476 107 L N 1.579 122.820 121.223 0.029 0.000 2.556 107 L HA 0.117 4.457 4.340 -0.000 0.000 0.226 107 L C 2.952 179.850 176.870 0.046 0.000 1.089 107 L CA 0.740 55.631 54.840 0.085 0.000 0.864 107 L CB -0.038 42.035 42.059 0.024 0.000 1.067 107 L HN 0.833 nan 8.230 nan 0.000 0.477 108 A N 1.874 124.684 122.820 -0.015 0.000 1.915 108 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 108 A C -0.126 177.396 177.584 -0.103 0.000 1.198 108 A CA 2.230 54.238 52.037 -0.048 0.000 0.647 108 A CB -1.876 17.097 19.000 -0.046 0.000 0.825 108 A HN 0.334 nan 8.150 nan 0.000 0.456 109 P HA -0.024 nan 4.420 nan 0.000 0.245 109 P C 0.334 177.387 177.300 -0.411 0.000 1.212 109 P CA 0.913 63.821 63.100 -0.320 0.000 0.774 109 P CB -0.151 31.312 31.700 -0.394 0.000 0.999 110 H N -1.467 117.590 119.070 -0.023 0.000 2.740 110 H HA 0.275 4.830 4.556 -0.000 0.000 0.265 110 H C 1.977 177.291 175.328 -0.024 0.000 0.978 110 H CA -0.150 55.884 56.048 -0.024 0.000 1.198 110 H CB 0.163 29.907 29.762 -0.031 0.000 1.467 110 H HN 0.126 nan 8.280 nan 0.000 0.511 111 I N 1.205 121.803 120.570 0.048 0.000 2.208 111 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 111 I C 1.963 178.089 176.117 0.014 0.000 1.097 111 I CA 1.317 62.633 61.300 0.026 0.000 1.363 111 I CB 0.069 38.072 38.000 0.005 0.000 1.051 111 I HN 0.059 nan 8.210 nan 0.000 0.413 112 D N 0.805 121.207 120.400 0.003 0.000 2.117 112 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 112 D C 2.245 178.550 176.300 0.008 0.000 0.987 112 D CA 1.580 55.580 54.000 0.000 0.000 0.829 112 D CB -0.180 40.615 40.800 -0.009 0.000 0.961 112 D HN 0.376 nan 8.370 nan 0.000 0.460 113 A N 0.709 123.541 122.820 0.020 0.000 1.933 113 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 113 A C 2.283 179.877 177.584 0.017 0.000 1.175 113 A CA 1.245 53.297 52.037 0.025 0.000 0.628 113 A CB -0.513 18.514 19.000 0.046 0.000 0.814 113 A HN 0.156 nan 8.150 nan 0.000 0.444 114 M N -1.012 118.601 119.600 0.021 0.000 2.080 114 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 114 M C 2.395 178.695 176.300 0.000 0.000 1.068 114 M CA 1.821 57.125 55.300 0.006 0.000 1.109 114 M CB -0.423 32.181 32.600 0.006 0.000 1.342 114 M HN 0.348 nan 8.290 nan 0.000 0.405 115 R N 0.283 120.784 120.500 0.002 0.000 2.091 115 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 115 R C 2.402 178.701 176.300 -0.001 0.000 1.136 115 R CA 1.590 57.689 56.100 -0.001 0.000 0.959 115 R CB -0.656 29.644 30.300 -0.001 0.000 0.856 115 R HN 0.410 nan 8.270 nan 0.000 0.437 116 A N 1.609 124.429 122.820 0.001 0.000 1.902 116 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 116 A C 1.755 179.338 177.584 -0.002 0.000 1.181 116 A CA 1.531 53.568 52.037 0.000 0.000 0.623 116 A CB -0.472 18.529 19.000 0.002 0.000 0.818 116 A HN 0.249 nan 8.150 nan 0.000 0.443 117 N N 0.372 119.070 118.700 -0.003 0.000 2.043 117 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 117 N C 1.644 177.149 175.510 -0.009 0.000 1.037 117 N CA 1.845 54.891 53.050 -0.007 0.000 0.851 117 N CB -0.575 37.906 38.487 -0.011 0.000 1.027 117 N HN 0.577 nan 8.380 nan 0.000 0.422 118 I N 1.101 121.666 120.570 -0.009 0.000 2.163 118 I HA -0.256 3.913 4.170 -0.000 0.000 0.243 118 I C 2.336 178.448 176.117 -0.008 0.000 1.085 118 I CA 1.264 62.558 61.300 -0.010 0.000 1.347 118 I CB -0.394 37.600 38.000 -0.010 0.000 1.044 118 I HN 0.071 nan 8.210 nan 0.000 0.408 119 A N 0.721 123.537 122.820 -0.005 0.000 1.940 119 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 119 A C 2.538 180.120 177.584 -0.003 0.000 1.176 119 A CA 1.999 54.034 52.037 -0.003 0.000 0.631 119 A CB -0.874 18.125 19.000 -0.001 0.000 0.814 119 A HN 0.451 nan 8.150 nan 0.000 0.446 120 A N -0.027 122.790 122.820 -0.003 0.000 1.873 120 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 120 A C 1.760 179.341 177.584 -0.005 0.000 1.186 120 A CA 1.801 53.836 52.037 -0.003 0.000 0.616 120 A CB -0.548 18.450 19.000 -0.004 0.000 0.823 120 A HN 0.447 nan 8.150 nan 0.000 0.442 121 D N -0.041 120.354 120.400 -0.008 0.000 2.178 121 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 121 D C 1.584 177.877 176.300 -0.011 0.000 0.974 121 D CA 0.907 54.901 54.000 -0.011 0.000 0.841 121 D CB -0.187 40.604 40.800 -0.015 0.000 0.953 121 D HN 0.446 nan 8.370 nan 0.000 0.478 122 L N 0.096 121.312 121.223 -0.011 0.000 2.592 122 L HA 0.051 4.391 4.340 -0.000 0.000 0.227 122 L C 0.070 176.939 176.870 -0.001 0.000 1.127 122 L CA -0.146 54.688 54.840 -0.010 0.000 0.884 122 L CB -0.020 42.031 42.059 -0.014 0.000 1.065 122 L HN -0.105 nan 8.230 nan 0.000 0.457 123 D N 1.414 121.814 120.400 0.000 0.000 2.697 123 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 123 D C -0.559 175.745 176.300 0.007 0.000 1.167 123 D CA 0.770 54.773 54.000 0.005 0.000 0.656 123 D CB -0.849 39.955 40.800 0.007 0.000 1.025 123 D HN 0.166 nan 8.370 nan 0.000 0.419 124 L N 0.295 121.521 121.223 0.006 0.000 2.342 124 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 124 L C -1.736 175.139 176.870 0.007 0.000 1.008 124 L CA -1.983 52.862 54.840 0.009 0.000 0.818 124 L CB 1.857 43.921 42.059 0.008 0.000 1.296 124 L HN -0.066 nan 8.230 nan 0.000 0.427 125 P HA 0.032 nan 4.420 nan 0.000 0.272 125 P C 0.516 177.819 177.300 0.005 0.000 1.230 125 P CA -0.520 62.584 63.100 0.007 0.000 0.788 125 P CB 0.929 32.635 31.700 0.009 0.000 0.949 126 L N 2.011 123.236 121.223 0.003 0.000 2.079 126 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 126 L C 1.574 178.445 176.870 0.001 0.000 1.081 126 L CA 2.142 56.983 54.840 0.002 0.000 0.752 126 L CB -1.462 40.598 42.059 0.001 0.000 0.896 126 L HN 0.444 nan 8.230 nan 0.000 0.433 127 D N -1.574 118.827 120.400 0.002 0.000 2.378 127 D HA -0.162 4.478 4.640 -0.000 0.000 0.227 127 D C 1.496 177.798 176.300 0.003 0.000 1.012 127 D CA 0.598 54.599 54.000 0.002 0.000 0.905 127 D CB -0.345 40.456 40.800 0.002 0.000 0.895 127 D HN 0.346 nan 8.370 nan 0.000 0.532 128 R N -0.272 120.231 120.500 0.005 0.000 2.468 128 R HA 0.324 4.664 4.340 -0.000 0.000 0.280 128 R C -0.621 175.681 176.300 0.004 0.000 0.963 128 R CA -0.171 55.933 56.100 0.007 0.000 1.083 128 R CB 1.372 31.680 30.300 0.013 0.000 1.200 128 R HN 0.005 nan 8.270 nan 0.000 0.541 129 V N 0.926 120.841 119.914 0.001 0.000 2.623 129 V HA 0.292 4.412 4.120 -0.000 0.000 0.304 129 V C -1.058 175.035 176.094 -0.002 0.000 1.054 129 V CA -1.053 61.246 62.300 -0.001 0.000 0.882 129 V CB 2.056 33.879 31.823 -0.002 0.000 1.002 129 V HN 0.130 nan 8.190 nan 0.000 0.424 130 N N 2.737 121.435 118.700 -0.003 0.000 2.225 130 N HA 0.796 5.536 4.740 -0.000 0.000 0.298 130 N C -1.613 173.896 175.510 -0.003 0.000 1.076 130 N CA -0.341 52.707 53.050 -0.003 0.000 0.792 130 N CB 2.363 40.848 38.487 -0.004 0.000 1.498 130 N HN 0.381 nan 8.380 nan 0.000 0.474 131 V N 2.492 122.404 119.914 -0.003 0.000 2.638 131 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 131 V C -0.609 175.483 176.094 -0.004 0.000 1.052 131 V CA -0.728 61.571 62.300 -0.003 0.000 0.885 131 V CB 1.750 33.571 31.823 -0.003 0.000 0.999 131 V HN 0.624 nan 8.190 nan 0.000 0.424 132 K N 2.584 122.981 120.400 -0.004 0.000 2.395 132 K HA 0.942 5.262 4.320 -0.000 0.000 0.247 132 K C -0.801 175.796 176.600 -0.006 0.000 0.973 132 K CA -0.770 55.514 56.287 -0.005 0.000 0.828 132 K CB 2.807 35.305 32.500 -0.004 0.000 1.272 132 K HN 0.784 nan 8.250 nan 0.000 0.439 133 A N 1.840 124.655 122.820 -0.008 0.000 2.414 133 A HA 0.685 5.005 4.320 -0.000 0.000 0.306 133 A C -1.261 176.316 177.584 -0.012 0.000 1.054 133 A CA -0.795 51.235 52.037 -0.011 0.000 0.724 133 A CB 1.187 20.180 19.000 -0.012 0.000 1.267 133 A HN 0.472 nan 8.150 nan 0.000 0.418 134 K N 0.966 121.358 120.400 -0.014 0.000 2.469 134 K HA 0.592 4.912 4.320 -0.000 0.000 0.254 134 K C -0.076 176.513 176.600 -0.019 0.000 0.939 134 K CA -0.383 55.896 56.287 -0.014 0.000 0.812 134 K CB 1.964 34.457 32.500 -0.011 0.000 1.301 134 K HN 0.949 nan 8.250 nan 0.000 0.433 135 T N -1.756 112.787 114.554 -0.019 0.000 2.788 135 T HA 0.217 4.567 4.350 -0.000 0.000 0.280 135 T C 0.618 175.302 174.700 -0.027 0.000 0.984 135 T CA -0.296 61.791 62.100 -0.022 0.000 0.972 135 T CB 0.650 69.508 68.868 -0.016 0.000 1.039 135 T HN 0.435 nan 8.240 nan 0.000 0.530 136 N N 0.169 118.848 118.700 -0.036 0.000 2.273 136 N HA 0.117 4.857 4.740 -0.000 0.000 0.231 136 N C -0.337 175.148 175.510 -0.041 0.000 1.134 136 N CA -0.139 52.882 53.050 -0.049 0.000 0.856 136 N CB -0.377 38.058 38.487 -0.086 0.000 1.068 136 N HN 0.632 nan 8.380 nan 0.000 0.510 137 E N 0.819 121.003 120.200 -0.027 0.000 2.440 137 E HA -0.279 4.071 4.350 -0.000 0.000 0.246 137 E C -0.327 176.262 176.600 -0.019 0.000 1.165 137 E CA 0.405 56.793 56.400 -0.019 0.000 0.726 137 E CB -0.816 28.873 29.700 -0.019 0.000 1.271 137 E HN 0.328 nan 8.360 nan 0.000 0.397 138 K N -2.156 118.232 120.400 -0.019 0.000 3.349 138 K HA -0.206 4.114 4.320 -0.000 0.000 0.310 138 K C 0.216 176.803 176.600 -0.022 0.000 1.267 138 K CA 0.999 57.278 56.287 -0.014 0.000 0.920 138 K CB -1.554 30.944 32.500 -0.003 0.000 1.240 138 K HN 0.378 nan 8.250 nan 0.000 0.453 139 L N 0.451 121.650 121.223 -0.040 0.000 2.325 139 L HA 0.480 4.820 4.340 -0.000 0.000 0.279 139 L C 1.404 178.220 176.870 -0.089 0.000 1.054 139 L CA 0.718 55.528 54.840 -0.049 0.000 0.804 139 L CB 1.483 43.512 42.059 -0.049 0.000 1.200 139 L HN 0.418 nan 8.230 nan 0.000 0.436 140 G N 1.705 110.464 108.800 -0.069 0.000 2.697 140 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.240 140 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.240 140 G C 0.137 174.985 174.900 -0.086 0.000 1.346 140 G CA 0.559 45.597 45.100 -0.103 0.000 0.887 140 G HN 0.843 nan 8.290 nan 0.000 0.569 141 Y N -1.304 119.013 120.300 0.029 0.000 2.293 141 Y HA 0.235 4.785 4.550 -0.000 0.000 0.291 141 Y C 2.773 178.693 175.900 0.033 0.000 1.137 141 Y CA 1.504 59.623 58.100 0.031 0.000 1.202 141 Y CB -0.628 37.852 38.460 0.033 0.000 0.990 141 Y HN 0.381 nan 8.280 nan 0.000 0.537 142 L N 0.813 121.821 121.223 -0.359 0.000 2.017 142 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 142 L C 2.812 179.644 176.870 -0.065 0.000 1.073 142 L CA 1.459 56.203 54.840 -0.161 0.000 0.745 142 L CB -1.127 40.779 42.059 -0.255 0.000 0.894 142 L HN 0.500 nan 8.230 nan 0.000 0.432 143 G N -0.495 108.253 108.800 -0.087 0.000 2.443 143 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 143 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 143 G C 1.687 176.590 174.900 0.003 0.000 1.131 143 G CA 0.171 45.249 45.100 -0.036 0.000 0.775 143 G HN 0.295 nan 8.290 nan 0.000 0.547 144 R N -0.191 120.322 120.500 0.022 0.000 2.310 144 R HA 0.204 4.544 4.340 -0.000 0.000 0.202 144 R C 1.538 177.880 176.300 0.069 0.000 0.933 144 R CA 0.439 56.568 56.100 0.048 0.000 1.054 144 R CB 0.214 30.550 30.300 0.061 0.000 0.985 144 R HN 0.336 nan 8.270 nan 0.000 0.489 145 G N 1.742 110.588 108.800 0.076 0.000 2.182 145 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 145 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 145 G C 0.315 175.289 174.900 0.124 0.000 1.042 145 G CA 0.304 45.466 45.100 0.103 0.000 0.775 145 G HN 0.441 nan 8.290 nan 0.000 0.501 146 E N -0.804 119.480 120.200 0.141 0.000 2.364 146 E HA 0.383 4.733 4.350 -0.000 0.000 0.196 146 E C 1.476 178.171 176.600 0.158 0.000 0.990 146 E CA 0.565 57.052 56.400 0.145 0.000 0.886 146 E CB 0.616 30.411 29.700 0.158 0.000 0.866 146 E HN 0.702 nan 8.360 nan 0.000 0.493 147 G N 0.333 109.255 108.800 0.203 0.000 2.682 147 G HA2 0.647 4.607 3.960 -0.000 0.000 0.290 147 G HA3 0.647 4.607 3.960 -0.000 0.000 0.290 147 G C -1.499 173.489 174.900 0.147 0.000 1.425 147 G CA -0.738 44.475 45.100 0.188 0.000 0.807 147 G HN -0.030 nan 8.290 nan 0.000 0.482 148 I N 0.289 120.925 120.570 0.110 0.000 2.582 148 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 148 I C -0.451 175.686 176.117 0.034 0.000 1.066 148 I CA -0.617 60.715 61.300 0.053 0.000 1.053 148 I CB 2.523 40.532 38.000 0.015 0.000 1.241 148 I HN 0.626 nan 8.210 nan 0.000 0.421 149 E N 4.979 125.184 120.200 0.007 0.000 2.221 149 E HA 0.822 5.172 4.350 -0.000 0.000 0.268 149 E C -1.503 175.059 176.600 -0.064 0.000 0.933 149 E CA -0.695 55.674 56.400 -0.051 0.000 0.809 149 E CB 2.198 31.905 29.700 0.012 0.000 1.190 149 E HN 0.694 nan 8.360 nan 0.000 0.406 150 A N 3.238 125.985 122.820 -0.121 0.000 2.435 150 A HA 0.501 4.821 4.320 -0.000 0.000 0.304 150 A C -1.238 176.322 177.584 -0.040 0.000 1.064 150 A CA -0.685 51.316 52.037 -0.061 0.000 0.727 150 A CB 1.679 20.653 19.000 -0.044 0.000 1.284 150 A HN 0.670 nan 8.150 nan 0.000 0.415 151 Q N -0.079 119.735 119.800 0.023 0.000 2.377 151 Q HA 0.748 5.088 4.340 -0.000 0.000 0.271 151 Q C -0.652 175.376 176.000 0.047 0.000 1.077 151 Q CA -0.771 55.076 55.803 0.072 0.000 0.820 151 Q CB 2.572 31.366 28.738 0.093 0.000 1.347 151 Q HN 1.078 nan 8.270 nan 0.000 0.444 152 A N 0.846 123.699 122.820 0.056 0.000 2.556 152 A HA 0.941 5.261 4.320 -0.000 0.000 0.294 152 A C -1.699 175.903 177.584 0.031 0.000 1.091 152 A CA -0.501 51.556 52.037 0.034 0.000 0.704 152 A CB 1.845 20.860 19.000 0.026 0.000 1.300 152 A HN 0.705 nan 8.150 nan 0.000 0.406 153 A N -0.022 122.808 122.820 0.016 0.000 2.414 153 A HA 0.938 5.258 4.320 -0.000 0.000 0.306 153 A C -0.392 177.192 177.584 0.000 0.000 1.054 153 A CA 0.030 52.073 52.037 0.010 0.000 0.724 153 A CB 1.468 20.472 19.000 0.007 0.000 1.267 153 A HN 2.515 nan 8.150 nan 0.000 0.418 154 A N 1.193 124.010 122.820 -0.005 0.000 2.422 154 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 154 A C -1.470 176.111 177.584 -0.005 0.000 1.041 154 A CA -0.404 51.626 52.037 -0.010 0.000 0.708 154 A CB 1.256 20.239 19.000 -0.028 0.000 1.257 154 A HN 1.666 nan 8.150 nan 0.000 0.414 155 L N 3.455 124.686 121.223 0.012 0.000 2.322 155 L HA 0.811 5.151 4.340 -0.000 0.000 0.281 155 L C -0.265 176.655 176.870 0.083 0.000 1.014 155 L CA -0.347 54.520 54.840 0.045 0.000 0.815 155 L CB 1.778 43.859 42.059 0.037 0.000 1.247 155 L HN 1.002 nan 8.230 nan 0.000 0.421 156 V N 3.055 123.035 119.914 0.109 0.000 3.126 156 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 156 V C -1.327 174.916 176.094 0.248 0.000 1.138 156 V CA -0.822 61.560 62.300 0.137 0.000 1.034 156 V CB 1.904 33.736 31.823 0.016 0.000 1.075 156 V HN 0.652 nan 8.190 nan 0.000 0.442 157 V N 1.843 121.887 119.914 0.218 0.000 2.686 157 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 157 V C -0.113 176.067 176.094 0.143 0.000 1.065 157 V CA -0.830 61.493 62.300 0.037 0.000 0.894 157 V CB 1.828 33.480 31.823 -0.285 0.000 1.004 157 V HN 1.126 nan 8.190 nan 0.000 0.424 158 R N 4.458 125.014 120.500 0.093 0.000 2.309 158 R HA 0.545 4.885 4.340 -0.000 0.000 0.331 158 R C 0.265 176.445 176.300 -0.200 0.000 1.116 158 R CA 0.814 56.792 56.100 -0.205 0.000 0.970 158 R CB 0.229 30.334 30.300 -0.324 0.000 1.024 158 R HN 0.957 nan 8.270 nan 0.000 0.472 159 E N 0.000 120.096 120.200 -0.174 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 159 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440