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 2ggl_1_B DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQC GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIA DATA SEQUENCE EF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.281 176.300 -0.032 0.000 0.893 3 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 3 R CB 0.000 30.306 30.300 0.011 0.000 0.687 4 Q N 0.917 120.692 119.800 -0.040 0.000 2.297 4 Q HA 0.827 5.204 4.340 0.062 0.000 0.269 4 Q C -0.347 175.602 176.000 -0.085 0.000 1.051 4 Q CA -0.273 55.491 55.803 -0.065 0.000 0.869 4 Q CB 2.182 30.898 28.738 -0.037 0.000 1.346 4 Q HN 0.167 nan 8.270 nan 0.000 0.457 5 M N -0.681 118.847 119.600 -0.119 0.000 3.122 5 M HA 0.450 4.967 4.480 0.062 0.000 0.267 5 M C -1.784 174.440 176.300 -0.128 0.000 0.971 5 M CA -0.775 54.462 55.300 -0.106 0.000 0.788 5 M CB 0.905 33.442 32.600 -0.105 0.000 1.611 5 M HN 0.394 nan 8.290 nan 0.000 0.560 6 I N 2.485 123.007 120.570 -0.080 0.000 2.406 6 I HA 0.555 4.762 4.170 0.062 0.000 0.290 6 I C -1.369 174.722 176.117 -0.044 0.000 0.999 6 I CA -0.734 60.524 61.300 -0.069 0.000 1.124 6 I CB 1.674 39.653 38.000 -0.034 0.000 1.289 6 I HN 0.675 nan 8.210 nan 0.000 0.441 7 L N 6.341 127.531 121.223 -0.055 0.000 2.317 7 L HA 0.851 5.228 4.340 0.062 0.000 0.281 7 L C -0.305 176.579 176.870 0.022 0.000 1.024 7 L CA -0.120 54.720 54.840 0.001 0.000 0.810 7 L CB 1.516 43.550 42.059 -0.041 0.000 1.240 7 L HN 0.735 nan 8.230 nan 0.000 0.427 8 A N 4.128 126.970 122.820 0.037 0.000 2.384 8 A HA 0.847 5.204 4.320 0.062 0.000 0.312 8 A C -1.478 176.108 177.584 0.003 0.000 1.113 8 A CA -0.601 51.443 52.037 0.013 0.000 0.779 8 A CB 1.809 20.797 19.000 -0.019 0.000 1.307 8 A HN 0.480 nan 8.150 nan 0.000 0.436 9 V N 0.903 120.829 119.914 0.021 0.000 2.409 9 V HA 0.582 4.739 4.120 0.062 0.000 0.291 9 V C 0.698 176.809 176.094 0.027 0.000 1.020 9 V CA -0.055 62.261 62.300 0.026 0.000 0.848 9 V CB 1.628 33.512 31.823 0.101 0.000 0.990 9 V HN 1.169 nan 8.190 nan 0.000 0.430 10 G N 4.128 112.934 108.800 0.009 0.000 2.571 10 G HA2 0.399 4.396 3.960 0.062 0.000 0.327 10 G HA3 0.399 4.396 3.960 0.062 0.000 0.327 10 G C -0.183 174.843 174.900 0.209 0.000 1.008 10 G CA -0.289 44.915 45.100 0.173 0.000 1.136 10 G HN 0.718 nan 8.290 nan 0.000 0.444 11 Q N 2.100 121.973 119.800 0.122 0.000 2.373 11 Q HA 0.258 4.635 4.340 0.062 0.000 0.255 11 Q C -0.333 175.702 176.000 0.059 0.000 0.980 11 Q CA -0.004 55.844 55.803 0.075 0.000 0.882 11 Q CB 0.875 29.650 28.738 0.062 0.000 1.249 11 Q HN 0.539 nan 8.270 nan 0.000 0.438 12 Q N 1.605 121.414 119.800 0.016 0.000 2.312 12 Q HA 0.491 4.868 4.340 0.062 0.000 0.263 12 Q C -0.191 175.801 176.000 -0.013 0.000 0.995 12 Q CA -0.616 55.187 55.803 -0.000 0.000 0.853 12 Q CB 2.002 30.733 28.738 -0.012 0.000 1.300 12 Q HN 0.876 nan 8.270 nan 0.000 0.448 13 G N 2.329 111.126 108.800 -0.004 0.000 2.653 13 G HA2 0.288 4.285 3.960 0.062 0.000 0.265 13 G HA3 0.288 4.285 3.960 0.062 0.000 0.265 13 G C -2.401 172.496 174.900 -0.004 0.000 1.237 13 G CA -0.999 44.098 45.100 -0.006 0.000 0.946 13 G HN 0.336 nan 8.290 nan 0.000 0.522 14 P HA 0.045 nan 4.420 nan 0.000 0.267 14 P C -0.418 176.903 177.300 0.035 0.000 1.195 14 P CA 0.542 63.650 63.100 0.014 0.000 0.773 14 P CB 0.468 32.180 31.700 0.020 0.000 0.837 15 I N 1.301 121.908 120.570 0.063 0.000 2.382 15 I HA 0.404 4.611 4.170 0.062 0.000 0.286 15 I C 0.592 176.790 176.117 0.135 0.000 1.002 15 I CA -0.899 60.456 61.300 0.092 0.000 1.135 15 I CB 1.529 39.594 38.000 0.108 0.000 1.288 15 I HN 0.315 nan 8.210 nan 0.000 0.448 16 A N 6.290 129.186 122.820 0.128 0.000 2.366 16 A HA 0.255 4.613 4.320 0.062 0.000 0.249 16 A C 1.542 179.263 177.584 0.229 0.000 1.084 16 A CA -0.166 51.968 52.037 0.163 0.000 0.794 16 A CB 0.364 19.434 19.000 0.117 0.000 1.034 16 A HN 0.904 nan 8.150 nan 0.000 0.491 17 R N 0.463 121.136 120.500 0.289 0.000 2.133 17 R HA -0.210 4.167 4.340 0.062 0.000 0.247 17 R C 1.152 177.607 176.300 0.259 0.000 1.151 17 R CA 1.982 58.295 56.100 0.355 0.000 0.971 17 R CB -0.205 30.234 30.300 0.231 0.000 0.866 17 R HN 0.793 nan 8.270 nan 0.000 0.447 18 A N 0.207 123.116 122.820 0.149 0.000 2.564 18 A HA 0.108 4.465 4.320 0.062 0.000 0.279 18 A C -0.110 177.511 177.584 0.062 0.000 1.232 18 A CA -0.484 51.603 52.037 0.082 0.000 0.950 18 A CB 0.188 19.211 19.000 0.039 0.000 1.138 18 A HN 0.381 nan 8.150 nan 0.000 0.526 19 E N 1.817 122.069 120.200 0.086 0.000 2.366 19 E HA 0.233 4.620 4.350 0.062 0.000 0.266 19 E C 0.645 177.274 176.600 0.048 0.000 1.015 19 E CA 0.277 56.713 56.400 0.061 0.000 0.906 19 E CB 0.524 30.267 29.700 0.071 0.000 0.979 19 E HN 0.461 nan 8.360 nan 0.000 0.443 20 T N 2.062 116.627 114.554 0.019 0.000 2.828 20 T HA 0.189 4.576 4.350 0.062 0.000 0.290 20 T C 1.064 175.766 174.700 0.003 0.000 1.019 20 T CA -0.403 61.698 62.100 0.001 0.000 1.031 20 T CB 1.177 70.036 68.868 -0.016 0.000 1.001 20 T HN 0.624 nan 8.240 nan 0.000 0.531 21 R N 0.174 120.669 120.500 -0.008 0.000 2.096 21 R HA -0.091 4.286 4.340 0.062 0.000 0.235 21 R C 2.540 178.826 176.300 -0.023 0.000 1.127 21 R CA 1.800 57.895 56.100 -0.009 0.000 0.968 21 R CB -0.377 29.915 30.300 -0.014 0.000 0.861 21 R HN 0.939 nan 8.270 nan 0.000 0.440 22 E N 1.279 121.463 120.200 -0.026 0.000 2.085 22 E HA -0.277 4.110 4.350 0.062 0.000 0.194 22 E C 1.874 178.456 176.600 -0.031 0.000 0.994 22 E CA 1.817 58.199 56.400 -0.029 0.000 0.801 22 E CB 0.084 29.768 29.700 -0.027 0.000 0.743 22 E HN 0.477 nan 8.360 nan 0.000 0.453 23 Q N -0.107 119.680 119.800 -0.023 0.000 2.172 23 Q HA -0.083 4.294 4.340 0.062 0.000 0.200 23 Q C 2.367 178.348 176.000 -0.032 0.000 0.964 23 Q CA 1.396 57.185 55.803 -0.022 0.000 0.855 23 Q CB -0.061 28.671 28.738 -0.009 0.000 0.918 23 Q HN 0.209 nan 8.270 nan 0.000 0.444 24 V N 1.243 121.139 119.914 -0.031 0.000 2.307 24 V HA -0.199 3.958 4.120 0.062 0.000 0.245 24 V C 2.364 178.398 176.094 -0.099 0.000 1.045 24 V CA 1.322 63.592 62.300 -0.050 0.000 1.024 24 V CB -0.394 31.416 31.823 -0.022 0.000 0.651 24 V HN 0.171 nan 8.190 nan 0.000 0.449 25 V N 1.149 121.008 119.914 -0.092 0.000 2.469 25 V HA -0.208 3.949 4.120 0.062 0.000 0.251 25 V C 2.588 178.605 176.094 -0.128 0.000 1.064 25 V CA 2.147 64.371 62.300 -0.127 0.000 1.066 25 V CB -1.395 30.377 31.823 -0.086 0.000 0.667 25 V HN 0.622 nan 8.190 nan 0.000 0.461 26 G N -0.223 108.525 108.800 -0.087 0.000 2.421 26 G HA2 -0.234 3.763 3.960 0.062 0.000 0.216 26 G HA3 -0.234 3.763 3.960 0.062 0.000 0.216 26 G C 1.726 176.576 174.900 -0.084 0.000 1.171 26 G CA 0.685 45.741 45.100 -0.073 0.000 0.775 26 G HN 0.425 nan 8.290 nan 0.000 0.543 27 R N -0.152 120.297 120.500 -0.085 0.000 2.091 27 R HA 0.009 4.386 4.340 0.062 0.000 0.238 27 R C 2.654 178.869 176.300 -0.142 0.000 1.136 27 R CA 1.098 57.145 56.100 -0.088 0.000 0.959 27 R CB -0.523 29.734 30.300 -0.072 0.000 0.856 27 R HN 0.330 nan 8.270 nan 0.000 0.437 28 L N 0.489 121.567 121.223 -0.242 0.000 2.017 28 L HA -0.217 4.160 4.340 0.062 0.000 0.208 28 L C 2.395 179.099 176.870 -0.276 0.000 1.073 28 L CA 1.286 55.867 54.840 -0.431 0.000 0.745 28 L CB -0.475 41.191 42.059 -0.656 0.000 0.894 28 L HN 0.204 nan 8.230 nan 0.000 0.432 29 L N -0.477 120.630 121.223 -0.194 0.000 2.083 29 L HA -0.236 4.141 4.340 0.062 0.000 0.209 29 L C 2.161 178.992 176.870 -0.066 0.000 1.083 29 L CA 1.085 55.852 54.840 -0.121 0.000 0.752 29 L CB -0.594 41.408 42.059 -0.094 0.000 0.899 29 L HN 0.246 nan 8.230 nan 0.000 0.433 30 D N -0.504 119.861 120.400 -0.057 0.000 2.178 30 D HA -0.184 4.493 4.640 0.062 0.000 0.201 30 D C 2.277 178.574 176.300 -0.006 0.000 0.980 30 D CA 1.286 55.269 54.000 -0.028 0.000 0.842 30 D CB -0.036 40.749 40.800 -0.025 0.000 0.948 30 D HN 0.311 nan 8.370 nan 0.000 0.472 31 M N -0.417 119.186 119.600 0.004 0.000 2.288 31 M HA 0.018 4.535 4.480 0.062 0.000 0.266 31 M C 1.945 178.290 176.300 0.076 0.000 1.072 31 M CA 0.461 55.798 55.300 0.062 0.000 1.132 31 M CB 0.129 32.808 32.600 0.131 0.000 1.386 31 M HN 0.005 nan 8.290 nan 0.000 0.432 32 L N -0.495 120.767 121.223 0.065 0.000 2.353 32 L HA -0.172 4.205 4.340 0.062 0.000 0.220 32 L C 1.990 178.863 176.870 0.006 0.000 1.133 32 L CA 1.007 55.869 54.840 0.036 0.000 0.798 32 L CB -0.522 41.535 42.059 -0.004 0.000 0.922 32 L HN 0.343 nan 8.230 nan 0.000 0.445 33 T N -1.531 113.025 114.554 0.004 0.000 2.925 33 T HA -0.070 4.317 4.350 0.062 0.000 0.245 33 T C 1.727 176.430 174.700 0.005 0.000 1.025 33 T CA 0.376 62.476 62.100 0.000 0.000 1.149 33 T CB -0.090 68.775 68.868 -0.004 0.000 0.866 33 T HN 0.204 nan 8.240 nan 0.000 0.437 34 N N 1.642 120.349 118.700 0.011 0.000 2.417 34 N HA -0.094 4.683 4.740 0.062 0.000 0.187 34 N C 1.489 177.008 175.510 0.015 0.000 1.027 34 N CA 1.200 54.259 53.050 0.015 0.000 0.891 34 N CB -0.068 38.432 38.487 0.022 0.000 0.956 34 N HN 0.430 nan 8.380 nan 0.000 0.442 35 A N -0.740 122.087 122.820 0.011 0.000 2.140 35 A HA 0.432 4.789 4.320 0.062 0.000 0.209 35 A C 2.154 179.736 177.584 -0.002 0.000 1.181 35 A CA 0.715 52.753 52.037 0.002 0.000 0.824 35 A CB -0.107 18.888 19.000 -0.009 0.000 0.879 35 A HN 0.291 nan 8.150 nan 0.000 0.480 36 A N -0.033 122.787 122.820 -0.001 0.000 1.930 36 A HA 0.008 4.365 4.320 0.062 0.000 0.215 36 A C 2.335 179.920 177.584 0.002 0.000 1.176 36 A CA 1.724 53.761 52.037 -0.000 0.000 0.632 36 A CB -0.753 18.247 19.000 -0.000 0.000 0.819 36 A HN 0.805 nan 8.150 nan 0.000 0.445 37 S N -0.619 115.083 115.700 0.004 0.000 2.500 37 S HA -0.087 4.420 4.470 0.062 0.000 0.239 37 S C 1.557 176.161 174.600 0.007 0.000 0.989 37 S CA 1.224 59.427 58.200 0.006 0.000 0.951 37 S CB -0.281 62.924 63.200 0.007 0.000 0.759 37 S HN 0.575 nan 8.310 nan 0.000 0.523 38 R N -0.611 119.893 120.500 0.007 0.000 2.476 38 R HA 0.318 4.695 4.340 0.062 0.000 0.276 38 R C 1.204 177.507 176.300 0.004 0.000 0.941 38 R CA 0.422 56.527 56.100 0.008 0.000 1.088 38 R CB 0.558 30.865 30.300 0.011 0.000 1.216 38 R HN 0.413 nan 8.270 nan 0.000 0.533 39 G N 1.174 109.975 108.800 0.002 0.000 2.147 39 G HA2 -0.244 3.753 3.960 0.062 0.000 0.244 39 G HA3 -0.244 3.753 3.960 0.062 0.000 0.244 39 G C 0.148 175.046 174.900 -0.003 0.000 1.005 39 G CA -0.003 45.097 45.100 -0.000 0.000 0.713 39 G HN 0.119 nan 8.290 nan 0.000 0.515 40 V N -0.045 119.867 119.914 -0.003 0.000 2.655 40 V HA 0.165 4.322 4.120 0.062 0.000 0.300 40 V C 1.476 177.571 176.094 0.002 0.000 1.044 40 V CA 1.195 63.493 62.300 -0.004 0.000 1.095 40 V CB 1.241 33.056 31.823 -0.013 0.000 0.952 40 V HN 0.455 nan 8.190 nan 0.000 0.485 41 N N 2.168 120.879 118.700 0.019 0.000 2.454 41 N HA 0.230 5.007 4.740 0.062 0.000 0.177 41 N C -0.439 175.132 175.510 0.103 0.000 1.049 41 N CA 0.280 53.357 53.050 0.046 0.000 0.887 41 N CB 0.449 38.960 38.487 0.041 0.000 1.095 41 N HN 0.605 nan 8.380 nan 0.000 0.446 42 F N 0.620 120.532 119.950 -0.062 0.000 2.588 42 F HA 0.513 5.078 4.527 0.063 0.000 0.314 42 F C -1.824 173.911 175.800 -0.108 0.000 1.134 42 F CA -1.101 56.857 58.000 -0.070 0.000 0.961 42 F CB 1.335 40.289 39.000 -0.077 0.000 1.239 42 F HN -0.274 nan 8.300 nan 0.000 0.448 43 I N 6.652 126.893 120.570 -0.548 0.000 2.465 43 I HA 0.579 4.786 4.170 0.062 0.000 0.291 43 I C -1.365 174.378 176.117 -0.624 0.000 1.014 43 I CA -0.919 60.101 61.300 -0.466 0.000 1.093 43 I CB 1.633 39.307 38.000 -0.543 0.000 1.267 43 I HN 0.386 nan 8.210 nan 0.000 0.431 44 V N 7.986 127.720 119.914 -0.300 0.000 2.406 44 V HA 0.333 4.490 4.120 0.062 0.000 0.272 44 V C -0.319 175.611 176.094 -0.273 0.000 1.043 44 V CA -0.197 62.001 62.300 -0.169 0.000 0.915 44 V CB 0.685 32.543 31.823 0.059 0.000 0.988 44 V HN 0.414 nan 8.190 nan 0.000 0.466 45 F N 5.592 125.576 119.950 0.057 0.000 2.450 45 F HA 0.649 5.213 4.527 0.062 0.000 0.328 45 F C -1.917 173.896 175.800 0.021 0.000 1.068 45 F CA -2.823 55.190 58.000 0.022 0.000 1.007 45 F CB 0.735 39.738 39.000 0.005 0.000 1.251 45 F HN 0.294 nan 8.300 nan 0.000 0.492 46 P HA 0.024 nan 4.420 nan 0.000 0.273 46 P C -0.678 176.679 177.300 0.096 0.000 1.250 46 P CA -0.515 62.626 63.100 0.067 0.000 0.793 46 P CB 0.391 32.084 31.700 -0.012 0.000 1.011 47 E N 1.481 121.721 120.200 0.067 0.000 2.414 47 E HA 0.005 4.392 4.350 0.062 0.000 0.263 47 E C -0.077 176.594 176.600 0.119 0.000 1.000 47 E CA -0.131 56.327 56.400 0.096 0.000 0.914 47 E CB -0.292 29.480 29.700 0.121 0.000 0.948 47 E HN 0.349 nan 8.360 nan 0.000 0.444 48 L N 2.866 124.166 121.223 0.128 0.000 3.677 48 L HA -0.309 4.068 4.340 0.062 0.000 0.464 48 L C 0.893 177.871 176.870 0.180 0.000 1.278 48 L CA 0.343 55.285 54.840 0.171 0.000 0.806 48 L CB -1.592 40.577 42.059 0.183 0.000 1.610 48 L HN 0.681 nan 8.230 nan 0.000 0.867 49 A N -0.025 122.893 122.820 0.164 0.000 2.167 49 A HA 0.166 4.523 4.320 0.062 0.000 0.214 49 A C 1.717 179.349 177.584 0.080 0.000 1.151 49 A CA 1.075 53.174 52.037 0.104 0.000 0.735 49 A CB -0.026 19.025 19.000 0.085 0.000 0.802 49 A HN 0.604 nan 8.150 nan 0.000 0.467 50 L N -0.015 121.288 121.223 0.133 0.000 2.640 50 L HA 0.167 4.544 4.340 0.062 0.000 0.230 50 L C 0.646 177.609 176.870 0.155 0.000 1.123 50 L CA 0.472 55.377 54.840 0.109 0.000 0.900 50 L CB -0.038 42.088 42.059 0.110 0.000 1.146 50 L HN 0.434 nan 8.230 nan 0.000 0.484 51 T N -5.869 108.818 114.554 0.222 0.000 2.864 51 T HA 0.298 4.685 4.350 0.062 0.000 0.299 51 T C -0.106 174.775 174.700 0.301 0.000 1.166 51 T CA -0.548 61.741 62.100 0.315 0.000 1.007 51 T CB 1.938 71.106 68.868 0.501 0.000 1.219 51 T HN -0.214 nan 8.240 nan 0.000 0.506 52 T N 0.424 115.188 114.554 0.349 0.000 2.734 52 T HA 0.264 4.651 4.350 0.062 0.000 0.314 52 T C -0.558 174.295 174.700 0.255 0.000 1.057 52 T CA -0.207 62.071 62.100 0.296 0.000 1.047 52 T CB -0.296 68.804 68.868 0.388 0.000 0.991 52 T HN 0.493 nan 8.240 nan 0.000 0.540 53 F N 5.167 125.077 119.950 -0.067 0.000 2.567 53 F HA 0.259 4.823 4.527 0.061 0.000 0.352 53 F C 0.832 176.372 175.800 -0.433 0.000 1.229 53 F CA -1.623 56.223 58.000 -0.256 0.000 1.228 53 F CB -0.813 38.026 39.000 -0.268 0.000 1.568 53 F HN 0.630 nan 8.300 nan 0.000 0.634 54 F N 2.715 122.350 119.950 -0.526 0.000 2.307 54 F HA 0.065 4.629 4.527 0.062 0.000 0.301 54 F C -1.277 174.327 175.800 -0.327 0.000 1.076 54 F CA -0.113 57.617 58.000 -0.450 0.000 1.383 54 F CB -2.370 36.095 39.000 -0.892 0.000 1.055 54 F HN 0.186 nan 8.300 nan 0.000 0.526 55 P HA -0.161 nan 4.420 nan 0.000 0.228 55 P C 1.007 178.184 177.300 -0.204 0.000 1.151 55 P CA 1.422 64.244 63.100 -0.464 0.000 0.770 55 P CB -0.299 30.869 31.700 -0.887 0.000 0.786 56 R N -1.999 118.282 120.500 -0.365 0.000 2.316 56 R HA -0.024 4.353 4.340 0.062 0.000 0.202 56 R C 0.265 176.417 176.300 -0.247 0.000 1.029 56 R CA 0.448 56.391 56.100 -0.262 0.000 1.018 56 R CB -0.288 29.741 30.300 -0.451 0.000 0.888 56 R HN 0.134 nan 8.270 nan 0.000 0.471 57 W N 0.797 122.174 121.300 0.129 0.000 2.706 57 W HA 0.309 5.007 4.660 0.062 0.000 0.346 57 W C -0.199 176.376 176.519 0.094 0.000 1.071 57 W CA -1.242 56.106 57.345 0.005 0.000 1.206 57 W CB 0.519 29.772 29.460 -0.344 0.000 1.413 57 W HN -0.008 nan 8.180 nan 0.000 0.542 58 H N 1.771 120.988 119.070 0.245 0.000 2.668 58 H HA 0.263 4.856 4.556 0.062 0.000 0.303 58 H C -1.402 173.943 175.328 0.029 0.000 1.074 58 H CA 0.017 56.206 56.048 0.234 0.000 1.406 58 H CB 0.371 30.227 29.762 0.157 0.000 1.442 58 H HN 0.136 nan 8.280 nan 0.000 0.482 59 F N 2.713 122.602 119.950 -0.101 0.000 2.404 59 F HA 0.101 4.665 4.527 0.062 0.000 0.339 59 F C 1.689 177.395 175.800 -0.156 0.000 1.105 59 F CA -0.263 57.697 58.000 -0.066 0.000 1.087 59 F CB 2.059 41.027 39.000 -0.053 0.000 1.143 59 F HN 0.585 nan 8.300 nan 0.000 0.491 60 T N -3.053 111.596 114.554 0.159 0.000 2.990 60 T HA 0.088 4.475 4.350 0.062 0.000 0.250 60 T C 0.018 174.782 174.700 0.106 0.000 1.041 60 T CA 0.012 62.190 62.100 0.130 0.000 1.010 60 T CB 0.077 69.020 68.868 0.126 0.000 1.003 60 T HN 0.376 nan 8.240 nan 0.000 0.499 61 D N 1.247 121.730 120.400 0.139 0.000 2.453 61 D HA 0.251 4.928 4.640 0.062 0.000 0.238 61 D C 0.859 177.179 176.300 0.034 0.000 1.088 61 D CA -0.370 53.678 54.000 0.081 0.000 0.854 61 D CB 1.563 42.413 40.800 0.083 0.000 1.076 61 D HN 0.038 nan 8.370 nan 0.000 0.533 62 E N 2.508 122.699 120.200 -0.015 0.000 2.065 62 E HA -0.260 4.127 4.350 0.062 0.000 0.201 62 E C 1.595 178.126 176.600 -0.115 0.000 1.016 62 E CA 1.357 57.710 56.400 -0.078 0.000 0.818 62 E CB 0.148 29.806 29.700 -0.071 0.000 0.749 62 E HN 0.637 nan 8.360 nan 0.000 0.453 63 A N 1.289 124.060 122.820 -0.082 0.000 1.908 63 A HA -0.217 4.140 4.320 0.062 0.000 0.218 63 A C 2.033 179.547 177.584 -0.117 0.000 1.181 63 A CA 1.468 53.448 52.037 -0.095 0.000 0.627 63 A CB -0.369 18.591 19.000 -0.068 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.445 64 E N -0.813 119.342 120.200 -0.074 0.000 2.107 64 E HA -0.118 4.269 4.350 0.062 0.000 0.191 64 E C 1.979 178.491 176.600 -0.146 0.000 0.982 64 E CA 1.049 57.422 56.400 -0.046 0.000 0.809 64 E CB -0.219 29.559 29.700 0.131 0.000 0.756 64 E HN 0.534 nan 8.360 nan 0.000 0.459 65 L N 1.662 122.696 121.223 -0.316 0.000 2.023 65 L HA -0.131 4.246 4.340 0.062 0.000 0.205 65 L C 1.515 178.212 176.870 -0.289 0.000 1.073 65 L CA 1.846 56.315 54.840 -0.619 0.000 0.745 65 L CB -0.462 41.178 42.059 -0.698 0.000 0.900 65 L HN -0.110 nan 8.230 nan 0.000 0.435 66 D N -0.551 119.692 120.400 -0.262 0.000 2.228 66 D HA -0.189 4.488 4.640 0.062 0.000 0.203 66 D C 2.401 178.646 176.300 -0.091 0.000 0.988 66 D CA 1.403 55.276 54.000 -0.211 0.000 0.864 66 D CB -0.222 40.448 40.800 -0.218 0.000 0.928 66 D HN 0.595 nan 8.370 nan 0.000 0.469 67 S N -0.607 114.954 115.700 -0.232 0.000 2.474 67 S HA -0.115 4.392 4.470 0.062 0.000 0.235 67 S C 1.669 175.996 174.600 -0.454 0.000 0.997 67 S CA 0.329 58.315 58.200 -0.357 0.000 0.949 67 S CB -0.661 62.251 63.200 -0.481 0.000 0.766 67 S HN 0.204 nan 8.310 nan 0.000 0.517 68 F N 0.406 120.166 119.950 -0.318 0.000 2.797 68 F HA 0.379 4.943 4.527 0.062 0.000 0.302 68 F C 0.306 175.870 175.800 -0.394 0.000 1.130 68 F CA -0.507 57.181 58.000 -0.520 0.000 1.387 68 F CB -0.086 38.101 39.000 -1.355 0.000 1.107 68 F HN 0.140 nan 8.300 nan 0.000 0.577 69 Y N 0.438 120.673 120.300 -0.108 0.000 2.419 69 Y HA 0.388 4.974 4.550 0.061 0.000 0.328 69 Y C 0.394 176.330 175.900 0.060 0.000 1.162 69 Y CA -1.700 56.428 58.100 0.048 0.000 1.174 69 Y CB 0.614 39.091 38.460 0.028 0.000 1.228 69 Y HN -0.192 nan 8.280 nan 0.000 0.473 70 E N 0.406 120.787 120.200 0.302 0.000 2.197 70 E HA 0.181 4.568 4.350 0.062 0.000 0.281 70 E C 0.469 177.178 176.600 0.181 0.000 0.995 70 E CA -0.137 56.368 56.400 0.175 0.000 0.808 70 E CB 1.306 31.065 29.700 0.098 0.000 1.093 70 E HN 0.760 nan 8.360 nan 0.000 0.394 71 T N -0.947 113.657 114.554 0.084 0.000 3.060 71 T HA 0.106 4.493 4.350 0.062 0.000 0.249 71 T C 0.369 175.092 174.700 0.039 0.000 1.079 71 T CA -0.010 62.129 62.100 0.064 0.000 1.013 71 T CB 0.103 68.982 68.868 0.019 0.000 0.975 71 T HN 0.546 nan 8.240 nan 0.000 0.518 72 E N -0.014 120.189 120.200 0.005 0.000 2.423 72 E HA 0.622 5.009 4.350 0.062 0.000 0.280 72 E C -1.630 174.900 176.600 -0.117 0.000 1.030 72 E CA -1.337 55.040 56.400 -0.039 0.000 0.812 72 E CB 1.414 31.080 29.700 -0.058 0.000 1.313 72 E HN 0.047 nan 8.360 nan 0.000 0.456 73 M N 2.147 121.653 119.600 -0.157 0.000 2.213 73 M HA 0.378 4.895 4.480 0.062 0.000 0.243 73 M C -2.983 173.101 176.300 -0.360 0.000 0.979 73 M CA -1.964 53.176 55.300 -0.266 0.000 1.037 73 M CB 1.544 33.988 32.600 -0.260 0.000 2.200 73 M HN 0.501 nan 8.290 nan 0.000 0.465 74 P HA 0.649 nan 4.420 nan 0.000 0.287 74 P C 0.051 177.194 177.300 -0.262 0.000 1.270 74 P CA -0.273 62.564 63.100 -0.439 0.000 0.844 74 P CB 1.263 32.577 31.700 -0.644 0.000 1.068 75 G N 1.530 110.227 108.800 -0.172 0.000 2.621 75 G HA2 0.275 4.272 3.960 0.062 0.000 0.271 75 G HA3 0.275 4.272 3.960 0.062 0.000 0.271 75 G C -1.663 173.174 174.900 -0.106 0.000 1.236 75 G CA -1.169 43.860 45.100 -0.118 0.000 0.958 75 G HN 0.265 nan 8.290 nan 0.000 0.512 76 P HA -0.120 nan 4.420 nan 0.000 0.216 76 P C 1.894 179.163 177.300 -0.051 0.000 1.150 76 P CA 0.861 63.923 63.100 -0.063 0.000 0.843 76 P CB 0.039 31.709 31.700 -0.051 0.000 0.787 77 V N -1.412 118.473 119.914 -0.049 0.000 2.667 77 V HA -0.102 4.055 4.120 0.062 0.000 0.252 77 V C 2.179 178.258 176.094 -0.026 0.000 1.065 77 V CA 1.429 63.706 62.300 -0.037 0.000 1.083 77 V CB -0.824 30.976 31.823 -0.038 0.000 0.692 77 V HN -0.015 nan 8.190 nan 0.000 0.468 78 V N -1.022 118.877 119.914 -0.024 0.000 3.471 78 V HA 0.077 4.234 4.120 0.062 0.000 0.258 78 V C 2.404 178.553 176.094 0.093 0.000 1.192 78 V CA 0.488 62.804 62.300 0.027 0.000 1.116 78 V CB -0.448 31.392 31.823 0.029 0.000 0.792 78 V HN 0.355 nan 8.190 nan 0.000 0.459 79 R N 0.850 121.351 120.500 0.001 0.000 2.140 79 R HA -0.201 4.176 4.340 0.062 0.000 0.250 79 R C -0.218 176.142 176.300 0.101 0.000 1.150 79 R CA 2.329 58.436 56.100 0.013 0.000 0.966 79 R CB -1.473 28.799 30.300 -0.045 0.000 0.869 79 R HN 0.451 nan 8.270 nan 0.000 0.445 80 P HA -0.151 nan 4.420 nan 0.000 0.219 80 P C 1.216 178.541 177.300 0.041 0.000 1.146 80 P CA 0.820 63.943 63.100 0.037 0.000 0.808 80 P CB -0.065 31.635 31.700 -0.000 0.000 0.779 81 L N -1.679 119.572 121.223 0.047 0.000 2.046 81 L HA -0.123 4.254 4.340 0.062 0.000 0.208 81 L C 2.082 178.925 176.870 -0.044 0.000 1.077 81 L CA 1.926 56.720 54.840 -0.076 0.000 0.747 81 L CB -1.289 40.671 42.059 -0.165 0.000 0.896 81 L HN -0.175 nan 8.230 nan 0.000 0.432 82 F N 0.317 120.277 119.950 0.016 0.000 2.084 82 F HA -0.126 4.437 4.527 0.061 0.000 0.296 82 F C 2.474 178.328 175.800 0.090 0.000 1.111 82 F CA 1.691 59.779 58.000 0.148 0.000 1.224 82 F CB -0.752 38.331 39.000 0.138 0.000 0.991 82 F HN 0.125 nan 8.300 nan 0.000 0.471 83 E N -0.410 119.934 120.200 0.239 0.000 2.049 83 E HA -0.213 4.174 4.350 0.062 0.000 0.198 83 E C 2.129 178.778 176.600 0.081 0.000 1.007 83 E CA 2.130 58.607 56.400 0.128 0.000 0.809 83 E CB -0.469 29.279 29.700 0.080 0.000 0.749 83 E HN 0.296 nan 8.360 nan 0.000 0.450 84 T N 0.584 115.167 114.554 0.049 0.000 2.746 84 T HA -0.148 4.239 4.350 0.062 0.000 0.267 84 T C 1.933 176.641 174.700 0.012 0.000 1.039 84 T CA 1.218 63.327 62.100 0.014 0.000 1.142 84 T CB -0.211 68.647 68.868 -0.017 0.000 0.866 84 T HN 0.268 nan 8.240 nan 0.000 0.444 85 A N 1.353 124.179 122.820 0.010 0.000 1.930 85 A HA 0.277 4.634 4.320 0.062 0.000 0.217 85 A C 2.550 180.175 177.584 0.068 0.000 1.175 85 A CA 1.625 53.679 52.037 0.029 0.000 0.627 85 A CB -1.100 17.925 19.000 0.043 0.000 0.815 85 A HN 0.490 nan 8.150 nan 0.000 0.443 86 A N 0.229 123.106 122.820 0.095 0.000 1.844 86 A HA -0.274 4.083 4.320 0.062 0.000 0.214 86 A C 1.975 179.589 177.584 0.050 0.000 1.217 86 A CA 2.114 54.197 52.037 0.077 0.000 0.644 86 A CB -1.135 17.921 19.000 0.092 0.000 0.850 86 A HN 0.665 nan 8.150 nan 0.000 0.456 87 E N -0.259 119.968 120.200 0.045 0.000 2.245 87 E HA -0.277 4.110 4.350 0.062 0.000 0.217 87 E C 1.646 178.259 176.600 0.022 0.000 1.069 87 E CA 1.885 58.303 56.400 0.030 0.000 0.877 87 E CB -0.360 29.355 29.700 0.026 0.000 0.757 87 E HN 0.601 nan 8.360 nan 0.000 0.464 88 L N -0.161 121.074 121.223 0.020 0.000 2.599 88 L HA 0.085 4.462 4.340 0.062 0.000 0.230 88 L C 1.383 178.261 176.870 0.014 0.000 1.141 88 L CA 0.394 55.242 54.840 0.012 0.000 0.877 88 L CB -0.218 41.843 42.059 0.004 0.000 1.009 88 L HN 0.495 nan 8.230 nan 0.000 0.447 89 G N 1.347 110.160 108.800 0.022 0.000 2.305 89 G HA2 -0.272 3.725 3.960 0.062 0.000 0.287 89 G HA3 -0.272 3.725 3.960 0.062 0.000 0.287 89 G C 0.146 175.059 174.900 0.021 0.000 1.036 89 G CA 0.064 45.178 45.100 0.023 0.000 0.887 89 G HN 0.289 nan 8.290 nan 0.000 0.505 90 I N 0.535 121.117 120.570 0.020 0.000 2.378 90 I HA 0.519 4.726 4.170 0.062 0.000 0.291 90 I C 1.119 177.232 176.117 -0.006 0.000 0.992 90 I CA -0.346 60.954 61.300 0.000 0.000 1.154 90 I CB 1.415 39.399 38.000 -0.027 0.000 1.315 90 I HN 0.140 nan 8.210 nan 0.000 0.448 91 G N 5.446 114.207 108.800 -0.065 0.000 2.572 91 G HA2 0.575 4.572 3.960 0.062 0.000 0.261 91 G HA3 0.575 4.572 3.960 0.062 0.000 0.261 91 G C -0.963 173.466 174.900 -0.785 0.000 1.197 91 G CA -0.174 44.792 45.100 -0.223 0.000 0.870 91 G HN 0.638 nan 8.290 nan 0.000 0.548 92 F N -1.050 118.259 119.950 -1.068 0.000 2.693 92 F HA 0.582 5.147 4.527 0.063 0.000 0.309 92 F C -1.214 174.252 175.800 -0.556 0.000 1.129 92 F CA -1.717 55.556 58.000 -1.213 0.000 0.948 92 F CB 1.792 40.418 39.000 -0.624 0.000 1.315 92 F HN 0.439 nan 8.300 nan 0.000 0.447 93 N N 2.471 121.100 118.700 -0.119 0.000 2.446 93 N HA 0.501 5.278 4.740 0.062 0.000 0.265 93 N C -2.148 173.550 175.510 0.314 0.000 0.975 93 N CA -0.390 52.757 53.050 0.161 0.000 0.928 93 N CB 1.689 40.328 38.487 0.255 0.000 1.160 93 N HN 0.914 nan 8.380 nan 0.000 0.495 94 L N 2.799 124.242 121.223 0.367 0.000 2.341 94 L HA 0.798 5.175 4.340 0.062 0.000 0.278 94 L C 0.214 177.306 176.870 0.369 0.000 1.005 94 L CA -0.509 54.608 54.840 0.461 0.000 0.818 94 L CB 1.681 44.079 42.059 0.565 0.000 1.259 94 L HN 0.610 nan 8.230 nan 0.000 0.418 95 G N 3.628 112.611 108.800 0.304 0.000 2.367 95 G HA2 0.557 4.554 3.960 0.062 0.000 0.314 95 G HA3 0.557 4.554 3.960 0.062 0.000 0.314 95 G C -1.708 173.381 174.900 0.314 0.000 1.130 95 G CA -0.185 45.043 45.100 0.214 0.000 0.864 95 G HN 0.822 nan 8.290 nan 0.000 0.486 96 Y N -1.150 119.216 120.300 0.111 0.000 2.641 96 Y HA 0.697 5.285 4.550 0.063 0.000 0.333 96 Y C -0.291 175.674 175.900 0.109 0.000 1.174 96 Y CA -1.796 56.376 58.100 0.121 0.000 1.057 96 Y CB 0.847 39.390 38.460 0.138 0.000 1.322 96 Y HN 0.845 nan 8.280 nan 0.000 0.457 97 A N 2.033 124.993 122.820 0.234 0.000 2.396 97 A HA 0.375 4.732 4.320 0.062 0.000 0.279 97 A C -0.182 177.651 177.584 0.414 0.000 1.165 97 A CA -0.263 51.887 52.037 0.188 0.000 0.824 97 A CB -0.037 18.908 19.000 -0.092 0.000 1.100 97 A HN 0.707 nan 8.150 nan 0.000 0.516 98 E N 2.678 123.109 120.200 0.385 0.000 2.146 98 E HA 0.422 4.809 4.350 0.062 0.000 0.282 98 E C -1.459 175.452 176.600 0.520 0.000 0.989 98 E CA -0.657 56.033 56.400 0.483 0.000 0.799 98 E CB 0.819 30.710 29.700 0.319 0.000 1.088 98 E HN 0.536 nan 8.360 nan 0.000 0.397 99 L N 6.689 128.152 121.223 0.400 0.000 2.280 99 L HA 0.411 4.788 4.340 0.062 0.000 0.287 99 L C -1.338 175.603 176.870 0.118 0.000 1.023 99 L CA -0.721 54.217 54.840 0.163 0.000 0.819 99 L CB 1.399 43.471 42.059 0.022 0.000 1.212 99 L HN 0.398 nan 8.230 nan 0.000 0.420 100 V N 6.509 126.471 119.914 0.080 0.000 2.540 100 V HA 0.707 4.864 4.120 0.062 0.000 0.302 100 V C -1.146 174.958 176.094 0.015 0.000 1.035 100 V CA -0.434 61.914 62.300 0.081 0.000 0.873 100 V CB 2.169 34.091 31.823 0.165 0.000 0.992 100 V HN 0.481 nan 8.190 nan 0.000 0.428 101 V N 6.467 126.388 119.914 0.011 0.000 2.370 101 V HA 0.576 4.733 4.120 0.062 0.000 0.283 101 V C -0.165 175.932 176.094 0.004 0.000 1.023 101 V CA -0.397 61.897 62.300 -0.010 0.000 0.857 101 V CB 1.371 33.181 31.823 -0.022 0.000 0.985 101 V HN 0.992 nan 8.190 nan 0.000 0.443 102 E N 3.333 123.533 120.200 0.000 0.000 2.235 102 E HA 0.486 4.873 4.350 0.062 0.000 0.252 102 E C 0.690 177.290 176.600 -0.000 0.000 0.886 102 E CA -0.426 55.979 56.400 0.008 0.000 0.767 102 E CB 1.728 31.441 29.700 0.021 0.000 1.205 102 E HN 0.975 nan 8.360 nan 0.000 0.421 103 G N 2.526 111.326 108.800 -0.001 0.000 2.341 103 G HA2 -0.287 3.710 3.960 0.062 0.000 0.292 103 G HA3 -0.287 3.710 3.960 0.062 0.000 0.292 103 G C 0.949 175.842 174.900 -0.010 0.000 1.021 103 G CA 0.737 45.834 45.100 -0.004 0.000 0.905 103 G HN 1.155 nan 8.290 nan 0.000 0.508 104 G N -3.221 105.570 108.800 -0.015 0.000 2.168 104 G HA2 -0.072 3.925 3.960 0.062 0.000 0.263 104 G HA3 -0.072 3.925 3.960 0.062 0.000 0.263 104 G C 0.483 175.366 174.900 -0.028 0.000 0.977 104 G CA 0.736 45.823 45.100 -0.022 0.000 0.659 104 G HN 1.680 nan 8.290 nan 0.000 0.533 105 V N 0.111 120.009 119.914 -0.026 0.000 2.539 105 V HA 0.509 4.666 4.120 0.062 0.000 0.292 105 V C 0.583 176.647 176.094 -0.050 0.000 1.045 105 V CA -0.513 61.765 62.300 -0.036 0.000 0.945 105 V CB 1.757 33.564 31.823 -0.027 0.000 0.993 105 V HN 0.271 nan 8.190 nan 0.000 0.464 106 K N 4.408 124.763 120.400 -0.074 0.000 2.240 106 K HA 0.498 4.855 4.320 0.062 0.000 0.271 106 K C -0.564 175.951 176.600 -0.141 0.000 1.018 106 K CA -0.597 55.626 56.287 -0.107 0.000 0.874 106 K CB 0.881 33.301 32.500 -0.134 0.000 1.098 106 K HN 0.516 nan 8.250 nan 0.000 0.458 107 R N 3.478 123.886 120.500 -0.154 0.000 2.338 107 R HA 0.380 4.757 4.340 0.062 0.000 0.317 107 R C -0.370 175.725 176.300 -0.341 0.000 0.968 107 R CA -0.697 55.233 56.100 -0.283 0.000 0.849 107 R CB 1.477 31.630 30.300 -0.246 0.000 1.128 107 R HN 0.505 nan 8.270 nan 0.000 0.448 108 R N 2.489 122.738 120.500 -0.418 0.000 2.387 108 R HA 0.515 4.892 4.340 0.062 0.000 0.314 108 R C -0.836 175.356 176.300 -0.180 0.000 0.958 108 R CA -0.430 55.583 56.100 -0.145 0.000 0.846 108 R CB 1.195 31.495 30.300 0.001 0.000 1.147 108 R HN 0.327 nan 8.270 nan 0.000 0.447 109 F N 0.577 120.769 119.950 0.404 0.000 2.576 109 F HA 0.294 4.859 4.527 0.063 0.000 0.313 109 F C 0.269 176.033 175.800 -0.060 0.000 1.078 109 F CA -1.183 56.922 58.000 0.175 0.000 0.921 109 F CB 1.613 40.602 39.000 -0.018 0.000 1.232 109 F HN 0.331 nan 8.300 nan 0.000 0.459 110 N N 1.525 120.002 118.700 -0.372 0.000 2.420 110 N HA 0.311 5.088 4.740 0.062 0.000 0.249 110 N C -1.191 174.081 175.510 -0.396 0.000 1.033 110 N CA 0.205 52.773 53.050 -0.803 0.000 0.944 110 N CB 0.801 38.564 38.487 -1.207 0.000 1.113 110 N HN 0.630 nan 8.380 nan 0.000 0.502 111 T N 1.209 115.523 114.554 -0.400 0.000 2.908 111 T HA 0.597 4.984 4.350 0.062 0.000 0.290 111 T C -0.589 173.892 174.700 -0.367 0.000 1.034 111 T CA -0.689 61.142 62.100 -0.449 0.000 1.010 111 T CB 1.224 69.704 68.868 -0.647 0.000 1.068 111 T HN 0.536 nan 8.240 nan 0.000 0.481 112 S N 1.563 117.168 115.700 -0.157 0.000 2.540 112 S HA 0.812 5.319 4.470 0.062 0.000 0.275 112 S C -0.766 173.887 174.600 0.088 0.000 1.123 112 S CA -1.011 57.202 58.200 0.022 0.000 0.907 112 S CB 0.957 64.209 63.200 0.086 0.000 1.081 112 S HN 0.853 nan 8.310 nan 0.000 0.476 113 I N -0.243 120.427 120.570 0.167 0.000 2.740 113 I HA 0.665 4.872 4.170 0.062 0.000 0.303 113 I C -1.368 174.759 176.117 0.017 0.000 1.044 113 I CA -1.573 59.786 61.300 0.099 0.000 1.064 113 I CB 1.628 39.734 38.000 0.175 0.000 1.249 113 I HN 0.588 nan 8.210 nan 0.000 0.433 114 L N 5.162 126.342 121.223 -0.072 0.000 2.282 114 L HA 0.581 4.958 4.340 0.062 0.000 0.288 114 L C -0.655 176.093 176.870 -0.203 0.000 1.033 114 L CA -0.875 53.922 54.840 -0.071 0.000 0.807 114 L CB 1.721 43.750 42.059 -0.049 0.000 1.209 114 L HN 0.408 nan 8.230 nan 0.000 0.423 115 V N 2.136 121.809 119.914 -0.403 0.000 2.409 115 V HA 0.241 4.398 4.120 0.062 0.000 0.291 115 V C -0.298 175.607 176.094 -0.315 0.000 1.020 115 V CA -0.867 61.119 62.300 -0.523 0.000 0.848 115 V CB 1.818 32.908 31.823 -1.221 0.000 0.990 115 V HN 0.801 nan 8.190 nan 0.000 0.430 116 D N 4.041 124.367 120.400 -0.125 0.000 2.433 116 D HA 0.142 4.819 4.640 0.062 0.000 0.255 116 D C 0.923 177.216 176.300 -0.012 0.000 1.226 116 D CA -0.681 53.312 54.000 -0.011 0.000 1.015 116 D CB 0.794 41.602 40.800 0.015 0.000 1.091 116 D HN 0.156 nan 8.370 nan 0.000 0.527 117 K N -0.999 119.421 120.400 0.033 0.000 2.286 117 K HA -0.107 4.251 4.320 0.062 0.000 0.203 117 K C 1.519 178.138 176.600 0.033 0.000 1.045 117 K CA 1.495 57.802 56.287 0.034 0.000 0.935 117 K CB -0.284 32.239 32.500 0.039 0.000 0.737 117 K HN 0.481 nan 8.250 nan 0.000 0.460 118 S N -2.122 113.595 115.700 0.029 0.000 2.568 118 S HA 0.246 4.753 4.470 0.062 0.000 0.232 118 S C 1.184 175.817 174.600 0.056 0.000 0.975 118 S CA 0.124 58.346 58.200 0.038 0.000 0.949 118 S CB 0.478 63.696 63.200 0.031 0.000 0.829 118 S HN 0.344 nan 8.310 nan 0.000 0.479 119 G N 1.479 110.312 108.800 0.055 0.000 2.162 119 G HA2 -0.313 3.684 3.960 0.062 0.000 0.260 119 G HA3 -0.313 3.684 3.960 0.062 0.000 0.260 119 G C -0.057 174.916 174.900 0.122 0.000 0.976 119 G CA 0.435 45.604 45.100 0.115 0.000 0.655 119 G HN 0.729 nan 8.290 nan 0.000 0.533 120 K N 0.476 120.904 120.400 0.047 0.000 2.298 120 K HA 0.529 4.886 4.320 0.062 0.000 0.280 120 K C 0.733 177.332 176.600 -0.001 0.000 1.032 120 K CA -0.764 55.545 56.287 0.036 0.000 0.958 120 K CB 0.207 32.715 32.500 0.014 0.000 0.978 120 K HN 0.228 nan 8.250 nan 0.000 0.472 121 I N 5.874 126.461 120.570 0.028 0.000 2.436 121 I HA -0.043 4.164 4.170 0.062 0.000 0.289 121 I C 1.135 177.206 176.117 -0.077 0.000 1.083 121 I CA -0.266 61.022 61.300 -0.020 0.000 1.372 121 I CB 0.918 38.943 38.000 0.040 0.000 1.408 121 I HN 0.527 nan 8.210 nan 0.000 0.516 122 V N 2.653 122.479 119.914 -0.147 0.000 3.643 122 V HA 0.566 4.723 4.120 0.062 0.000 0.280 122 V C 0.637 176.454 176.094 -0.461 0.000 1.351 122 V CA 0.140 62.330 62.300 -0.184 0.000 1.073 122 V CB 0.048 31.806 31.823 -0.108 0.000 0.863 122 V HN 0.798 nan 8.190 nan 0.000 0.436 123 G N 0.071 108.500 108.800 -0.617 0.000 2.733 123 G HA2 0.536 4.533 3.960 0.062 0.000 0.297 123 G HA3 0.536 4.533 3.960 0.062 0.000 0.297 123 G C -1.795 172.762 174.900 -0.571 0.000 1.452 123 G CA -0.677 43.606 45.100 -1.362 0.000 0.940 123 G HN 0.291 nan 8.290 nan 0.000 0.547 124 K N -0.008 120.217 120.400 -0.293 0.000 2.435 124 K HA 0.751 5.109 4.320 0.062 0.000 0.251 124 K C -2.090 174.623 176.600 0.188 0.000 0.954 124 K CA -1.058 55.227 56.287 -0.004 0.000 0.820 124 K CB 2.652 35.142 32.500 -0.016 0.000 1.292 124 K HN 0.599 nan 8.250 nan 0.000 0.436 125 Y N 1.721 122.013 120.300 -0.014 0.000 2.504 125 Y HA 0.486 5.071 4.550 0.058 0.000 0.344 125 Y C -1.654 174.160 175.900 -0.144 0.000 1.023 125 Y CA -0.741 57.331 58.100 -0.047 0.000 1.020 125 Y CB 1.800 40.268 38.460 0.013 0.000 1.282 125 Y HN 0.599 nan 8.280 nan 0.000 0.454 126 R N 4.073 123.843 120.500 -1.216 0.000 2.534 126 R HA 0.354 4.731 4.340 0.062 0.000 0.301 126 R C -1.101 174.468 176.300 -1.219 0.000 0.961 126 R CA -1.251 54.258 56.100 -0.985 0.000 0.871 126 R CB 1.922 31.735 30.300 -0.812 0.000 1.170 126 R HN 0.627 nan 8.270 nan 0.000 0.446 127 K N 2.951 122.974 120.400 -0.628 0.000 2.466 127 K HA -0.045 4.312 4.320 0.062 0.000 0.278 127 K C 0.486 176.969 176.600 -0.195 0.000 1.048 127 K CA 0.378 56.524 56.287 -0.235 0.000 1.088 127 K CB 0.416 32.877 32.500 -0.066 0.000 0.884 127 K HN 0.591 nan 8.250 nan 0.000 0.478 128 I N 2.966 123.479 120.570 -0.095 0.000 2.731 128 I HA -0.080 4.127 4.170 0.062 0.000 0.260 128 I C 0.154 176.076 176.117 -0.325 0.000 1.138 128 I CA 0.203 61.340 61.300 -0.271 0.000 1.461 128 I CB 0.087 37.819 38.000 -0.447 0.000 1.128 128 I HN 0.616 nan 8.210 nan 0.000 0.438 129 H N 2.023 121.108 119.070 0.024 0.000 2.724 129 H HA 0.408 4.999 4.556 0.057 0.000 0.278 129 H C -0.644 174.721 175.328 0.062 0.000 1.159 129 H CA -0.293 55.700 56.048 -0.091 0.000 1.254 129 H CB 0.303 29.889 29.762 -0.293 0.000 1.412 129 H HN 0.059 nan 8.280 nan 0.000 0.488 130 L N 5.943 127.248 121.223 0.137 0.000 2.278 130 L HA 0.317 4.694 4.340 0.062 0.000 0.287 130 L C -1.947 175.038 176.870 0.192 0.000 1.072 130 L CA -2.007 52.946 54.840 0.189 0.000 0.819 130 L CB 0.655 42.819 42.059 0.175 0.000 1.176 130 L HN 0.435 nan 8.230 nan 0.000 0.435 131 P HA 0.485 nan 4.420 nan 0.000 0.279 131 P C 0.299 177.600 177.300 0.001 0.000 1.276 131 P CA 0.081 63.234 63.100 0.088 0.000 0.801 131 P CB 1.317 33.014 31.700 -0.006 0.000 1.127 132 G N -0.723 108.018 108.800 -0.099 0.000 2.484 132 G HA2 -0.033 3.964 3.960 0.062 0.000 0.225 132 G HA3 -0.033 3.964 3.960 0.062 0.000 0.225 132 G C -0.837 174.148 174.900 0.142 0.000 1.250 132 G CA -0.029 45.066 45.100 -0.007 0.000 0.926 132 G HN 1.122 nan 8.290 nan 0.000 0.581 133 H N -0.721 118.392 119.070 0.070 0.000 2.990 133 H HA 0.677 5.270 4.556 0.062 0.000 0.343 133 H C 0.586 175.938 175.328 0.040 0.000 1.270 133 H CA -0.395 55.683 56.048 0.051 0.000 1.118 133 H CB 1.548 31.335 29.762 0.042 0.000 1.861 133 H HN 0.598 nan 8.280 nan 0.000 0.544 134 K N -0.494 119.965 120.400 0.099 0.000 2.323 134 K HA 0.039 4.396 4.320 0.062 0.000 0.197 134 K C 0.006 176.633 176.600 0.045 0.000 1.043 134 K CA 0.659 56.955 56.287 0.015 0.000 0.997 134 K CB 0.582 33.106 32.500 0.040 0.000 0.807 134 K HN 0.725 nan 8.250 nan 0.000 0.497 135 E N -1.165 119.150 120.200 0.193 0.000 2.413 135 E HA 0.018 4.405 4.350 0.062 0.000 0.277 135 E C -1.238 175.588 176.600 0.377 0.000 0.958 135 E CA -1.064 55.487 56.400 0.251 0.000 0.779 135 E CB 0.377 30.196 29.700 0.198 0.000 1.278 135 E HN -0.082 nan 8.360 nan 0.000 0.456 136 Y N 1.483 121.928 120.300 0.242 0.000 2.944 136 Y HA -0.090 4.497 4.550 0.061 0.000 0.340 136 Y C -0.471 175.490 175.900 0.102 0.000 1.275 136 Y CA 1.045 59.250 58.100 0.175 0.000 1.590 136 Y CB 0.460 38.895 38.460 -0.042 0.000 1.218 136 Y HN 0.413 nan 8.280 nan 0.000 0.576 137 E N 5.206 125.094 120.200 -0.521 0.000 2.185 137 E HA 0.447 4.834 4.350 0.062 0.000 0.261 137 E C 0.040 176.179 176.600 -0.767 0.000 0.879 137 E CA -0.147 55.946 56.400 -0.511 0.000 0.756 137 E CB 1.540 31.018 29.700 -0.369 0.000 1.152 137 E HN 0.805 nan 8.360 nan 0.000 0.416 138 A N 3.143 125.613 122.820 -0.584 0.000 2.066 138 A HA -0.177 4.180 4.320 0.062 0.000 0.218 138 A C 1.785 179.268 177.584 -0.169 0.000 1.157 138 A CA 0.988 52.768 52.037 -0.429 0.000 0.670 138 A CB -0.613 18.332 19.000 -0.092 0.000 0.804 138 A HN 0.785 nan 8.150 nan 0.000 0.453 139 Y N -0.463 119.716 120.300 -0.200 0.000 2.439 139 Y HA 0.173 4.760 4.550 0.061 0.000 0.292 139 Y C 0.941 176.774 175.900 -0.112 0.000 1.130 139 Y CA 0.004 58.031 58.100 -0.122 0.000 1.254 139 Y CB -0.241 38.152 38.460 -0.112 0.000 1.000 139 Y HN 0.058 nan 8.280 nan 0.000 0.554 140 R N 3.097 123.062 120.500 -0.892 0.000 2.442 140 R HA 0.074 4.451 4.340 0.062 0.000 0.291 140 R C -1.514 174.585 176.300 -0.335 0.000 1.069 140 R CA -1.131 54.481 56.100 -0.814 0.000 1.022 140 R CB 0.231 30.013 30.300 -0.864 0.000 0.976 140 R HN 0.217 nan 8.270 nan 0.000 0.443 141 P HA -0.143 nan 4.420 nan 0.000 0.220 141 P C -0.305 177.121 177.300 0.209 0.000 1.148 141 P CA 1.372 64.509 63.100 0.062 0.000 0.803 141 P CB 0.073 31.895 31.700 0.203 0.000 0.782 142 F N -2.945 117.015 119.950 0.016 0.000 2.631 142 F HA 0.598 5.162 4.527 0.061 0.000 0.308 142 F C -0.392 175.430 175.800 0.036 0.000 1.097 142 F CA -1.566 56.449 58.000 0.024 0.000 0.952 142 F CB 0.535 39.536 39.000 0.001 0.000 1.307 142 F HN -0.397 nan 8.300 nan 0.000 0.450 143 Q N 0.684 120.606 119.800 0.204 0.000 2.249 143 Q HA 0.267 4.644 4.340 0.062 0.000 0.226 143 Q C -1.269 174.932 176.000 0.335 0.000 0.983 143 Q CA -0.395 55.561 55.803 0.255 0.000 0.930 143 Q CB 1.283 30.203 28.738 0.303 0.000 1.193 143 Q HN 0.994 nan 8.270 nan 0.000 0.508 144 H N 0.198 119.439 119.070 0.285 0.000 2.607 144 H HA 0.356 4.949 4.556 0.062 0.000 0.248 144 H C -0.629 174.530 175.328 -0.282 0.000 1.355 144 H CA -0.060 56.060 56.048 0.119 0.000 1.524 144 H CB -0.217 29.694 29.762 0.248 0.000 1.563 144 H HN 0.341 nan 8.280 nan 0.000 0.509 145 L N 3.794 124.913 121.223 -0.174 0.000 3.034 145 L HA 0.187 4.564 4.340 0.062 0.000 0.245 145 L C 1.358 178.001 176.870 -0.377 0.000 1.295 145 L CA 0.076 54.660 54.840 -0.426 0.000 1.068 145 L CB 0.221 41.946 42.059 -0.557 0.000 1.426 145 L HN 0.662 nan 8.230 nan 0.000 0.531 146 E N 0.455 120.659 120.200 0.005 0.000 2.118 146 E HA -0.233 4.154 4.350 0.062 0.000 0.195 146 E C 1.559 178.230 176.600 0.119 0.000 0.992 146 E CA 1.168 57.686 56.400 0.197 0.000 0.804 146 E CB 0.143 30.128 29.700 0.475 0.000 0.741 146 E HN 0.480 nan 8.360 nan 0.000 0.458 147 K N 0.524 120.939 120.400 0.026 0.000 2.147 147 K HA -0.156 4.201 4.320 0.062 0.000 0.205 147 K C 2.231 178.787 176.600 -0.073 0.000 1.049 147 K CA 1.006 57.301 56.287 0.013 0.000 0.936 147 K CB -0.057 32.451 32.500 0.013 0.000 0.722 147 K HN -0.045 nan 8.250 nan 0.000 0.446 148 R N -0.164 120.190 120.500 -0.243 0.000 2.075 148 R HA -0.093 4.284 4.340 0.062 0.000 0.226 148 R C 1.354 177.529 176.300 -0.208 0.000 1.114 148 R CA 1.256 57.183 56.100 -0.288 0.000 0.972 148 R CB -0.024 29.998 30.300 -0.464 0.000 0.869 148 R HN 0.128 nan 8.270 nan 0.000 0.437 149 Y N -1.011 119.156 120.300 -0.223 0.000 2.523 149 Y HA 0.262 4.849 4.550 0.062 0.000 0.279 149 Y C -0.307 175.234 175.900 -0.599 0.000 1.139 149 Y CA -0.280 57.562 58.100 -0.430 0.000 1.296 149 Y CB 0.251 38.357 38.460 -0.591 0.000 1.045 149 Y HN -0.111 nan 8.280 nan 0.000 0.538 150 F N -0.525 119.534 119.950 0.183 0.000 2.588 150 F HA 0.423 4.987 4.527 0.062 0.000 0.310 150 F C -0.069 175.736 175.800 0.008 0.000 1.082 150 F CA -2.047 56.016 58.000 0.104 0.000 0.929 150 F CB 1.266 40.345 39.000 0.132 0.000 1.254 150 F HN -0.255 nan 8.300 nan 0.000 0.455 151 E N 2.164 122.433 120.200 0.116 0.000 2.313 151 E HA 0.360 4.747 4.350 0.062 0.000 0.272 151 E C -2.550 174.151 176.600 0.168 0.000 1.038 151 E CA -1.940 54.491 56.400 0.051 0.000 0.863 151 E CB 0.513 30.143 29.700 -0.116 0.000 1.060 151 E HN 0.170 nan 8.360 nan 0.000 0.402 152 P HA -0.007 nan 4.420 nan 0.000 0.268 152 P C -0.033 177.307 177.300 0.067 0.000 1.205 152 P CA 0.084 63.208 63.100 0.040 0.000 0.771 152 P CB 0.468 32.144 31.700 -0.041 0.000 0.858 153 G N 2.186 110.932 108.800 -0.090 0.000 2.559 153 G HA2 0.095 4.092 3.960 0.062 0.000 0.235 153 G HA3 0.095 4.092 3.960 0.062 0.000 0.235 153 G C 0.275 175.018 174.900 -0.261 0.000 1.266 153 G CA -0.298 44.641 45.100 -0.270 0.000 0.847 153 G HN 0.605 nan 8.290 nan 0.000 0.583 154 D N 0.608 120.814 120.400 -0.322 0.000 2.501 154 D HA 0.014 4.691 4.640 0.062 0.000 0.224 154 D C 1.498 177.653 176.300 -0.243 0.000 1.202 154 D CA -0.158 53.714 54.000 -0.212 0.000 0.829 154 D CB 0.006 40.746 40.800 -0.100 0.000 1.023 154 D HN 0.355 nan 8.370 nan 0.000 0.499 155 L N -0.079 120.953 121.223 -0.318 0.000 2.585 155 L HA 0.361 4.738 4.340 0.062 0.000 0.226 155 L C 1.378 178.138 176.870 -0.183 0.000 1.113 155 L CA 0.351 55.057 54.840 -0.222 0.000 0.876 155 L CB -0.157 41.778 42.059 -0.208 0.000 1.072 155 L HN 0.291 nan 8.230 nan 0.000 0.468 156 G N 0.632 109.261 108.800 -0.284 0.000 2.642 156 G HA2 -0.295 3.702 3.960 0.062 0.000 0.231 156 G HA3 -0.295 3.702 3.960 0.062 0.000 0.231 156 G C -0.496 174.158 174.900 -0.410 0.000 1.338 156 G CA -0.475 44.423 45.100 -0.336 0.000 0.883 156 G HN 0.068 nan 8.290 nan 0.000 0.570 157 F N 2.735 122.719 119.950 0.056 0.000 2.318 157 F HA 0.441 4.996 4.527 0.047 0.000 0.356 157 F C -1.282 174.476 175.800 -0.070 0.000 1.109 157 F CA -1.296 56.708 58.000 0.008 0.000 1.234 157 F CB 1.456 40.427 39.000 -0.048 0.000 1.545 157 F HN 0.310 nan 8.300 nan 0.000 0.534 158 P HA 0.296 nan 4.420 nan 0.000 0.276 158 P C -0.684 176.432 177.300 -0.306 0.000 1.261 158 P CA -0.286 62.679 63.100 -0.225 0.000 0.800 158 P CB 2.415 33.865 31.700 -0.416 0.000 1.066 159 V N 1.299 120.957 119.914 -0.427 0.000 2.656 159 V HA 0.399 4.556 4.120 0.062 0.000 0.307 159 V C -0.809 175.058 176.094 -0.379 0.000 1.051 159 V CA -0.370 61.760 62.300 -0.283 0.000 0.893 159 V CB 1.370 33.123 31.823 -0.117 0.000 0.999 159 V HN 0.448 nan 8.190 nan 0.000 0.426 160 Y N 0.765 121.055 120.300 -0.016 0.000 2.536 160 Y HA 0.492 5.083 4.550 0.069 0.000 0.347 160 Y C -0.002 175.880 175.900 -0.029 0.000 1.000 160 Y CA -1.189 56.902 58.100 -0.016 0.000 1.051 160 Y CB 1.513 39.964 38.460 -0.014 0.000 1.259 160 Y HN 0.507 nan 8.280 nan 0.000 0.468 161 D N 2.100 122.594 120.400 0.158 0.000 2.336 161 D HA 0.289 4.966 4.640 0.062 0.000 0.249 161 D C -0.940 175.391 176.300 0.052 0.000 1.213 161 D CA 0.230 54.273 54.000 0.072 0.000 0.870 161 D CB 1.188 42.021 40.800 0.056 0.000 1.076 161 D HN 0.167 nan 8.370 nan 0.000 0.483 162 V N 4.439 124.358 119.914 0.009 0.000 2.304 162 V HA 0.127 4.284 4.120 0.062 0.000 0.278 162 V C 0.650 176.739 176.094 -0.009 0.000 1.018 162 V CA -0.750 61.544 62.300 -0.010 0.000 0.814 162 V CB 1.118 32.900 31.823 -0.067 0.000 1.021 162 V HN 0.554 nan 8.190 nan 0.000 0.440 163 D N 4.333 124.741 120.400 0.014 0.000 4.072 163 D HA -0.340 4.337 4.640 0.062 0.000 0.146 163 D C 1.405 177.706 176.300 0.001 0.000 0.777 163 D CA 2.253 56.262 54.000 0.014 0.000 1.099 163 D CB -0.590 40.227 40.800 0.029 0.000 0.497 163 D HN 0.743 nan 8.370 nan 0.000 0.483 164 A N 0.748 123.562 122.820 -0.010 0.000 2.387 164 A HA 0.580 4.937 4.320 0.062 0.000 0.234 164 A C 0.580 178.149 177.584 -0.025 0.000 1.253 164 A CA 1.168 53.197 52.037 -0.014 0.000 0.894 164 A CB 0.235 19.228 19.000 -0.013 0.000 0.963 164 A HN 0.614 nan 8.150 nan 0.000 0.508 165 A N 0.186 122.980 122.820 -0.045 0.000 2.350 165 A HA 0.645 5.002 4.320 0.062 0.000 0.324 165 A C -0.390 177.167 177.584 -0.044 0.000 1.118 165 A CA -0.667 51.334 52.037 -0.061 0.000 0.783 165 A CB 0.687 19.611 19.000 -0.127 0.000 1.236 165 A HN 0.266 nan 8.150 nan 0.000 0.457 166 K N 1.671 122.058 120.400 -0.022 0.000 2.285 166 K HA 0.497 4.854 4.320 0.062 0.000 0.286 166 K C -0.830 175.757 176.600 -0.021 0.000 1.072 166 K CA 0.490 56.773 56.287 -0.006 0.000 0.913 166 K CB 0.914 33.419 32.500 0.007 0.000 1.067 166 K HN 0.713 nan 8.250 nan 0.000 0.479 167 M N 1.424 121.012 119.600 -0.019 0.000 2.393 167 M HA 0.389 4.906 4.480 0.062 0.000 0.316 167 M C -0.046 176.257 176.300 0.004 0.000 1.087 167 M CA -0.711 54.560 55.300 -0.048 0.000 0.937 167 M CB 2.414 34.923 32.600 -0.152 0.000 1.668 167 M HN 0.702 nan 8.290 nan 0.000 0.438 168 G N 2.933 111.716 108.800 -0.028 0.000 2.495 168 G HA2 0.789 4.786 3.960 0.062 0.000 0.318 168 G HA3 0.789 4.786 3.960 0.062 0.000 0.318 168 G C -1.178 173.663 174.900 -0.098 0.000 1.257 168 G CA -0.679 44.395 45.100 -0.044 0.000 0.962 168 G HN 0.612 nan 8.290 nan 0.000 0.483 169 M N 1.296 120.814 119.600 -0.137 0.000 2.423 169 M HA 0.591 5.108 4.480 0.062 0.000 0.335 169 M C -0.697 175.306 176.300 -0.495 0.000 1.177 169 M CA -0.658 54.478 55.300 -0.274 0.000 1.038 169 M CB 1.876 34.404 32.600 -0.118 0.000 1.641 169 M HN 0.599 nan 8.290 nan 0.000 0.455 170 F N 0.878 120.602 119.950 -0.375 0.000 2.620 170 F HA 0.894 5.457 4.527 0.059 0.000 0.320 170 F C -1.541 174.242 175.800 -0.029 0.000 1.069 170 F CA -1.398 56.387 58.000 -0.357 0.000 0.953 170 F CB 1.077 39.864 39.000 -0.356 0.000 1.322 170 F HN 0.405 nan 8.300 nan 0.000 0.479 171 I N 2.775 123.621 120.570 0.460 0.000 2.468 171 I HA 0.323 4.530 4.170 0.062 0.000 0.285 171 I C 0.292 176.733 176.117 0.540 0.000 1.039 171 I CA -0.769 60.766 61.300 0.391 0.000 1.074 171 I CB 1.218 39.413 38.000 0.324 0.000 1.228 171 I HN 1.239 nan 8.210 nan 0.000 0.436 172 C N 4.653 124.309 119.300 0.594 0.000 2.297 172 C HA -0.352 4.145 4.460 0.062 0.000 0.129 172 C C 2.506 177.723 174.990 0.378 0.000 0.960 172 C CA 1.907 61.218 59.018 0.490 0.000 0.971 172 C CB -1.547 26.413 27.740 0.367 0.000 3.216 172 C HN 1.044 nan 8.230 nan 0.000 1.035 173 N N 0.727 119.630 118.700 0.338 0.000 2.205 173 N HA -0.166 4.611 4.740 0.062 0.000 0.186 173 N C 0.993 176.743 175.510 0.399 0.000 1.015 173 N CA 2.012 55.255 53.050 0.322 0.000 0.862 173 N CB -0.524 38.178 38.487 0.357 0.000 0.986 173 N HN 0.749 nan 8.380 nan 0.000 0.429 174 D N 0.899 121.560 120.400 0.435 0.000 2.172 174 D HA -0.223 4.454 4.640 0.062 0.000 0.196 174 D C 1.925 178.341 176.300 0.194 0.000 0.999 174 D CA 0.929 55.191 54.000 0.436 0.000 0.856 174 D CB -0.322 40.781 40.800 0.505 0.000 0.934 174 D HN 0.614 nan 8.370 nan 0.000 0.453 175 R N 0.713 121.189 120.500 -0.040 0.000 2.293 175 R HA -0.016 4.361 4.340 0.062 0.000 0.219 175 R C 1.396 177.772 176.300 0.127 0.000 1.091 175 R CA 0.806 56.791 56.100 -0.191 0.000 1.004 175 R CB -0.214 29.773 30.300 -0.521 0.000 0.865 175 R HN 0.132 nan 8.270 nan 0.000 0.469 176 R N -0.403 120.113 120.500 0.027 0.000 2.334 176 R HA 0.116 4.493 4.340 0.062 0.000 0.216 176 R C -0.715 175.333 176.300 -0.419 0.000 0.905 176 R CA 0.077 56.043 56.100 -0.223 0.000 1.064 176 R CB 0.274 30.366 30.300 -0.347 0.000 1.046 176 R HN 0.135 nan 8.270 nan 0.000 0.508 177 W N 1.487 122.699 121.300 -0.146 0.000 2.411 177 W HA 0.329 5.024 4.660 0.059 0.000 0.317 177 W C -1.754 174.716 176.519 -0.082 0.000 1.030 177 W CA -2.497 54.719 57.345 -0.215 0.000 1.239 177 W CB 1.315 30.465 29.460 -0.517 0.000 1.304 177 W HN -0.182 nan 8.180 nan 0.000 0.437 178 P HA -0.218 nan 4.420 nan 0.000 0.221 178 P C 0.732 178.062 177.300 0.049 0.000 1.145 178 P CA 1.696 64.805 63.100 0.016 0.000 0.795 178 P CB 0.534 32.175 31.700 -0.098 0.000 0.775 179 E N -0.579 119.652 120.200 0.051 0.000 2.106 179 E HA -0.100 4.287 4.350 0.062 0.000 0.192 179 E C 2.105 178.562 176.600 -0.238 0.000 0.984 179 E CA 1.506 57.893 56.400 -0.022 0.000 0.806 179 E CB -1.195 28.551 29.700 0.078 0.000 0.750 179 E HN 0.216 nan 8.360 nan 0.000 0.458 180 T N 0.082 114.430 114.554 -0.343 0.000 2.607 180 T HA -0.218 4.169 4.350 0.062 0.000 0.267 180 T C 1.326 175.679 174.700 -0.578 0.000 1.049 180 T CA 1.761 63.324 62.100 -0.896 0.000 1.162 180 T CB -0.543 68.015 68.868 -0.515 0.000 0.863 180 T HN 0.317 nan 8.240 nan 0.000 0.424 181 W N 1.108 122.222 121.300 -0.309 0.000 2.381 181 W HA 0.051 4.744 4.660 0.055 0.000 0.301 181 W C 2.822 179.248 176.519 -0.155 0.000 1.205 181 W CA 0.401 57.626 57.345 -0.199 0.000 1.285 181 W CB -0.407 28.946 29.460 -0.179 0.000 1.133 181 W HN 0.036 nan 8.180 nan 0.000 0.521 182 R N 0.634 121.170 120.500 0.061 0.000 2.075 182 R HA -0.103 4.274 4.340 0.062 0.000 0.232 182 R C 1.885 178.185 176.300 -0.001 0.000 1.126 182 R CA 1.642 57.740 56.100 -0.003 0.000 0.963 182 R CB -1.151 29.093 30.300 -0.094 0.000 0.858 182 R HN 0.088 nan 8.270 nan 0.000 0.435 183 V N 0.636 120.524 119.914 -0.043 0.000 2.295 183 V HA -0.278 3.879 4.120 0.062 0.000 0.246 183 V C 2.312 178.431 176.094 0.041 0.000 1.049 183 V CA 2.240 64.550 62.300 0.016 0.000 1.024 183 V CB -0.422 31.443 31.823 0.070 0.000 0.648 183 V HN 0.334 nan 8.190 nan 0.000 0.447 184 M N 0.022 119.624 119.600 0.003 0.000 2.200 184 M HA -0.003 4.515 4.480 0.062 0.000 0.265 184 M C 2.338 178.676 176.300 0.065 0.000 1.066 184 M CA 1.758 57.067 55.300 0.015 0.000 1.127 184 M CB -0.875 31.700 32.600 -0.042 0.000 1.379 184 M HN 0.471 nan 8.290 nan 0.000 0.420 185 G N 0.897 109.766 108.800 0.114 0.000 2.505 185 G HA2 -0.218 3.779 3.960 0.062 0.000 0.220 185 G HA3 -0.218 3.779 3.960 0.062 0.000 0.220 185 G C 1.416 176.488 174.900 0.287 0.000 1.145 185 G CA 0.863 46.088 45.100 0.208 0.000 0.761 185 G HN 0.383 nan 8.290 nan 0.000 0.571 186 L N -0.667 120.706 121.223 0.249 0.000 2.552 186 L HA 0.166 4.543 4.340 0.062 0.000 0.227 186 L C 2.268 179.220 176.870 0.137 0.000 1.146 186 L CA 0.537 55.523 54.840 0.244 0.000 0.858 186 L CB 0.164 42.309 42.059 0.144 0.000 0.969 186 L HN 0.147 nan 8.230 nan 0.000 0.451 187 K N -0.447 120.007 120.400 0.091 0.000 2.358 187 K HA 0.255 4.612 4.320 0.062 0.000 0.200 187 K C 1.059 177.677 176.600 0.031 0.000 1.030 187 K CA 0.509 56.822 56.287 0.043 0.000 1.097 187 K CB 0.841 33.348 32.500 0.011 0.000 0.862 187 K HN 0.221 nan 8.250 nan 0.000 0.534 188 G N 1.396 110.224 108.800 0.045 0.000 2.141 188 G HA2 -0.278 3.719 3.960 0.062 0.000 0.231 188 G HA3 -0.278 3.719 3.960 0.062 0.000 0.231 188 G C 0.203 175.118 174.900 0.025 0.000 0.984 188 G CA -0.085 45.029 45.100 0.023 0.000 0.660 188 G HN 0.407 nan 8.290 nan 0.000 0.525 189 A N -0.232 122.608 122.820 0.034 0.000 2.584 189 A HA 0.484 4.841 4.320 0.062 0.000 0.239 189 A C 1.095 178.719 177.584 0.067 0.000 1.043 189 A CA 1.530 53.590 52.037 0.037 0.000 0.756 189 A CB 0.140 19.161 19.000 0.034 0.000 0.963 189 A HN 0.617 nan 8.150 nan 0.000 0.511 190 E N 1.405 121.652 120.200 0.078 0.000 2.340 190 E HA 0.229 4.616 4.350 0.062 0.000 0.198 190 E C -0.342 176.399 176.600 0.234 0.000 0.961 190 E CA 0.466 56.958 56.400 0.153 0.000 0.905 190 E CB 0.354 30.134 29.700 0.132 0.000 0.884 190 E HN 0.739 nan 8.360 nan 0.000 0.491 191 I N 1.643 122.288 120.570 0.125 0.000 2.498 191 I HA 0.339 4.546 4.170 0.062 0.000 0.290 191 I C -0.868 175.291 176.117 0.069 0.000 1.032 191 I CA -0.631 60.747 61.300 0.130 0.000 1.073 191 I CB 2.239 40.231 38.000 -0.014 0.000 1.251 191 I HN -0.115 nan 8.210 nan 0.000 0.426 192 I N 6.193 126.834 120.570 0.118 0.000 2.389 192 I HA 0.445 4.652 4.170 0.062 0.000 0.288 192 I C -0.410 175.761 176.117 0.090 0.000 0.999 192 I CA -0.496 60.823 61.300 0.033 0.000 1.129 192 I CB 1.403 39.368 38.000 -0.059 0.000 1.288 192 I HN 0.673 nan 8.210 nan 0.000 0.444 193 C N 3.282 122.556 119.300 -0.043 0.000 3.080 193 C HA 1.072 5.569 4.460 0.062 0.000 0.307 193 C C 0.059 174.659 174.990 -0.650 0.000 1.311 193 C CA -0.459 58.489 59.018 -0.118 0.000 1.533 193 C CB 1.059 28.778 27.740 -0.035 0.000 1.970 193 C HN 1.008 nan 8.230 nan 0.000 0.467 194 G N -0.263 108.079 108.800 -0.763 0.000 2.340 194 G HA2 0.731 4.728 3.960 0.062 0.000 0.299 194 G HA3 0.731 4.728 3.960 0.062 0.000 0.299 194 G C -0.781 173.939 174.900 -0.300 0.000 1.291 194 G CA 0.144 44.720 45.100 -0.873 0.000 0.841 194 G HN 1.752 nan 8.290 nan 0.000 0.500 195 G N -1.775 106.973 108.800 -0.087 0.000 3.013 195 G HA2 0.963 4.960 3.960 0.062 0.000 0.278 195 G HA3 0.963 4.960 3.960 0.062 0.000 0.278 195 G C -1.279 173.806 174.900 0.309 0.000 1.353 195 G CA -0.315 44.858 45.100 0.123 0.000 1.043 195 G HN 1.793 nan 8.290 nan 0.000 0.523 196 Y N -2.224 118.151 120.300 0.125 0.000 2.641 196 Y HA 0.613 5.200 4.550 0.062 0.000 0.333 196 Y C -1.257 174.633 175.900 -0.017 0.000 1.174 196 Y CA -1.643 56.513 58.100 0.094 0.000 1.057 196 Y CB 1.148 39.680 38.460 0.120 0.000 1.322 196 Y HN 0.379 nan 8.280 nan 0.000 0.457 197 N N 1.633 120.326 118.700 -0.010 0.000 2.483 197 N HA 0.391 5.168 4.740 0.062 0.000 0.267 197 N C -1.503 173.931 175.510 -0.126 0.000 0.998 197 N CA -0.560 52.339 53.050 -0.252 0.000 0.918 197 N CB 2.173 40.208 38.487 -0.753 0.000 1.215 197 N HN 0.719 nan 8.380 nan 0.000 0.500 198 T N 2.770 117.340 114.554 0.027 0.000 2.991 198 T HA 0.329 4.716 4.350 0.062 0.000 0.347 198 T C -2.606 172.106 174.700 0.021 0.000 1.122 198 T CA -1.216 60.924 62.100 0.066 0.000 1.062 198 T CB 1.693 70.619 68.868 0.097 0.000 1.043 198 T HN 0.157 nan 8.240 nan 0.000 0.491 199 P HA 0.084 nan 4.420 nan 0.000 0.266 199 P C 1.193 178.556 177.300 0.105 0.000 1.195 199 P CA -0.110 63.007 63.100 0.028 0.000 0.768 199 P CB 0.444 32.239 31.700 0.160 0.000 0.838 200 T N -1.606 113.008 114.554 0.099 0.000 3.113 200 T HA -0.063 4.324 4.350 0.062 0.000 0.256 200 T C 0.580 175.422 174.700 0.238 0.000 1.131 200 T CA 0.713 62.895 62.100 0.137 0.000 1.074 200 T CB -0.567 68.355 68.868 0.091 0.000 0.944 200 T HN 0.476 nan 8.240 nan 0.000 0.516 201 H N 0.894 120.087 119.070 0.205 0.000 2.495 201 H HA 0.430 5.023 4.556 0.062 0.000 0.348 201 H C -1.321 174.178 175.328 0.285 0.000 1.113 201 H CA -0.780 55.419 56.048 0.252 0.000 1.195 201 H CB 1.291 31.237 29.762 0.307 0.000 1.521 201 H HN 0.177 nan 8.280 nan 0.000 0.509 202 N N 5.944 124.396 118.700 -0.413 0.000 2.524 202 N HA 0.162 4.939 4.740 0.062 0.000 0.261 202 N C -2.292 172.880 175.510 -0.562 0.000 0.998 202 N CA -1.917 50.913 53.050 -0.367 0.000 0.915 202 N CB 2.199 40.629 38.487 -0.096 0.000 1.187 202 N HN 0.391 nan 8.380 nan 0.000 0.507 203 P HA -0.079 nan 4.420 nan 0.000 0.215 203 P C -1.634 175.674 177.300 0.013 0.000 1.153 203 P CA 1.320 64.234 63.100 -0.311 0.000 0.853 203 P CB -0.367 31.087 31.700 -0.410 0.000 0.788 204 P HA 0.029 nan 4.420 nan 0.000 0.230 204 P C 0.245 177.508 177.300 -0.061 0.000 1.168 204 P CA 1.145 64.253 63.100 0.014 0.000 0.793 204 P CB 0.264 31.968 31.700 0.007 0.000 0.851 205 V N 2.440 122.295 119.914 -0.099 0.000 2.562 205 V HA 0.159 4.316 4.120 0.062 0.000 0.274 205 V C -1.490 174.522 176.094 -0.136 0.000 1.075 205 V CA -0.994 61.204 62.300 -0.169 0.000 1.204 205 V CB 0.973 32.648 31.823 -0.246 0.000 1.478 205 V HN 0.014 nan 8.190 nan 0.000 0.622 206 P HA -0.209 nan 4.420 nan 0.000 0.220 206 P C 1.491 178.858 177.300 0.113 0.000 1.148 206 P CA 1.094 64.238 63.100 0.074 0.000 0.803 206 P CB 0.281 32.068 31.700 0.145 0.000 0.782 207 Q N -0.038 119.789 119.800 0.045 0.000 2.541 207 Q HA -0.167 4.210 4.340 0.062 0.000 0.215 207 Q C 0.795 177.027 176.000 0.387 0.000 0.977 207 Q CA 1.337 57.228 55.803 0.147 0.000 0.934 207 Q CB -1.314 27.476 28.738 0.087 0.000 0.988 207 Q HN 0.540 nan 8.270 nan 0.000 0.521 208 H N -0.328 118.862 119.070 0.200 0.000 2.652 208 H HA 0.119 4.712 4.556 0.061 0.000 0.274 208 H C 0.593 175.999 175.328 0.130 0.000 1.021 208 H CA -0.382 55.759 56.048 0.155 0.000 1.187 208 H CB 0.690 30.557 29.762 0.175 0.000 1.505 208 H HN 0.175 nan 8.280 nan 0.000 0.530 209 D N 1.053 121.650 120.400 0.329 0.000 2.116 209 D HA -0.201 4.476 4.640 0.062 0.000 0.193 209 D C 2.118 178.551 176.300 0.222 0.000 0.998 209 D CA 1.407 55.567 54.000 0.268 0.000 0.836 209 D CB -0.342 40.633 40.800 0.291 0.000 0.951 209 D HN 0.683 nan 8.370 nan 0.000 0.449 210 H N -0.109 119.020 119.070 0.099 0.000 2.561 210 H HA 0.023 4.616 4.556 0.062 0.000 0.278 210 H C 1.622 176.965 175.328 0.026 0.000 1.014 210 H CA 0.411 56.493 56.048 0.056 0.000 1.211 210 H CB -0.662 29.122 29.762 0.036 0.000 1.365 210 H HN 0.221 nan 8.280 nan 0.000 0.594 211 L N 0.687 121.698 121.223 -0.354 0.000 2.667 211 L HA 0.105 4.482 4.340 0.062 0.000 0.232 211 L C 1.711 178.457 176.870 -0.207 0.000 1.138 211 L CA 0.076 54.686 54.840 -0.383 0.000 0.921 211 L CB 0.140 41.818 42.059 -0.636 0.000 1.180 211 L HN 0.103 nan 8.230 nan 0.000 0.487 212 T N -0.731 113.814 114.554 -0.014 0.000 2.652 212 T HA -0.239 4.148 4.350 0.062 0.000 0.267 212 T C 2.116 176.880 174.700 0.105 0.000 1.039 212 T CA 2.066 64.212 62.100 0.076 0.000 1.153 212 T CB -0.093 68.837 68.868 0.103 0.000 0.863 212 T HN 0.324 nan 8.240 nan 0.000 0.428 213 S N 0.569 116.352 115.700 0.139 0.000 2.348 213 S HA -0.135 4.372 4.470 0.062 0.000 0.221 213 S C 1.775 176.485 174.600 0.184 0.000 1.033 213 S CA 1.310 59.660 58.200 0.249 0.000 1.010 213 S CB -0.687 62.708 63.200 0.324 0.000 0.891 213 S HN 0.410 nan 8.310 nan 0.000 0.442 214 F N 3.008 122.928 119.950 -0.051 0.000 2.043 214 F HA -0.226 4.339 4.527 0.064 0.000 0.297 214 F C 2.344 178.091 175.800 -0.088 0.000 1.118 214 F CA 2.581 60.502 58.000 -0.132 0.000 1.202 214 F CB -1.201 37.644 39.000 -0.259 0.000 0.965 214 F HN 0.368 nan 8.300 nan 0.000 0.482 215 H N -0.821 118.047 119.070 -0.337 0.000 2.352 215 H HA -0.195 4.398 4.556 0.063 0.000 0.299 215 H C 2.435 177.590 175.328 -0.289 0.000 1.097 215 H CA 1.842 57.627 56.048 -0.437 0.000 1.311 215 H CB -1.327 28.302 29.762 -0.221 0.000 1.377 215 H HN 0.585 nan 8.280 nan 0.000 0.504 216 H N 0.640 119.648 119.070 -0.103 0.000 2.293 216 H HA -0.074 4.519 4.556 0.061 0.000 0.300 216 H C 2.209 177.439 175.328 -0.163 0.000 1.082 216 H CA 1.332 57.290 56.048 -0.150 0.000 1.308 216 H CB -0.052 29.628 29.762 -0.138 0.000 1.375 216 H HN 0.209 nan 8.280 nan 0.000 0.495 217 L N 0.293 121.261 121.223 -0.425 0.000 2.072 217 L HA -0.160 4.217 4.340 0.062 0.000 0.205 217 L C 2.882 179.543 176.870 -0.349 0.000 1.079 217 L CA 0.469 55.041 54.840 -0.446 0.000 0.752 217 L CB -0.378 41.532 42.059 -0.247 0.000 0.906 217 L HN 0.264 nan 8.230 nan 0.000 0.436 218 L N -0.244 120.759 121.223 -0.368 0.000 2.013 218 L HA -0.244 4.134 4.340 0.062 0.000 0.212 218 L C 2.594 179.243 176.870 -0.367 0.000 1.073 218 L CA 1.958 56.563 54.840 -0.393 0.000 0.753 218 L CB -0.647 41.036 42.059 -0.626 0.000 0.890 218 L HN 0.089 nan 8.230 nan 0.000 0.432 219 S N -0.949 114.535 115.700 -0.361 0.000 2.368 219 S HA -0.159 4.348 4.470 0.062 0.000 0.225 219 S C 1.886 176.235 174.600 -0.419 0.000 1.030 219 S CA 1.659 59.647 58.200 -0.354 0.000 0.999 219 S CB -0.256 62.800 63.200 -0.241 0.000 0.844 219 S HN 0.387 nan 8.310 nan 0.000 0.459 220 M N 1.381 120.789 119.600 -0.320 0.000 2.098 220 M HA -0.028 4.489 4.480 0.062 0.000 0.262 220 M C 2.278 178.372 176.300 -0.344 0.000 1.072 220 M CA 1.393 56.556 55.300 -0.228 0.000 1.133 220 M CB -1.569 30.945 32.600 -0.143 0.000 1.344 220 M HN 0.338 nan 8.290 nan 0.000 0.414 221 Q N -0.991 118.637 119.800 -0.286 0.000 2.077 221 Q HA -0.244 4.133 4.340 0.062 0.000 0.206 221 Q C 2.395 178.229 176.000 -0.276 0.000 0.989 221 Q CA 1.909 57.567 55.803 -0.241 0.000 0.853 221 Q CB -0.425 28.188 28.738 -0.208 0.000 0.907 221 Q HN 0.578 nan 8.270 nan 0.000 0.418 222 C N -0.260 118.826 119.300 -0.357 0.000 2.467 222 C HA 0.050 4.547 4.460 0.062 0.000 0.279 222 C C 2.646 177.339 174.990 -0.495 0.000 1.347 222 C CA 0.782 59.616 59.018 -0.306 0.000 1.748 222 C CB -1.154 26.407 27.740 -0.298 0.000 1.977 222 C HN 0.700 nan 8.230 nan 0.000 0.501 223 G N -0.373 107.836 108.800 -0.985 0.000 2.404 223 G HA2 -0.130 3.867 3.960 0.062 0.000 0.215 223 G HA3 -0.130 3.867 3.960 0.062 0.000 0.215 223 G C 1.934 176.273 174.900 -0.934 0.000 1.174 223 G CA 1.082 45.227 45.100 -1.593 0.000 0.780 223 G HN 0.514 nan 8.290 nan 0.000 0.537 224 S N -0.257 114.996 115.700 -0.744 0.000 2.368 224 S HA -0.218 4.289 4.470 0.062 0.000 0.226 224 S C 2.014 176.551 174.600 -0.105 0.000 1.044 224 S CA 1.705 59.797 58.200 -0.180 0.000 1.062 224 S CB -0.461 62.685 63.200 -0.091 0.000 0.931 224 S HN 0.528 nan 8.310 nan 0.000 0.440 225 Y N 1.916 122.075 120.300 -0.235 0.000 2.145 225 Y HA -0.104 4.485 4.550 0.066 0.000 0.286 225 Y C 2.203 178.050 175.900 -0.087 0.000 1.145 225 Y CA 1.755 59.790 58.100 -0.108 0.000 1.148 225 Y CB -0.684 37.719 38.460 -0.094 0.000 0.981 225 Y HN 0.295 nan 8.280 nan 0.000 0.507 226 Q N -0.337 119.144 119.800 -0.532 0.000 2.472 226 Q HA -0.046 4.331 4.340 0.062 0.000 0.208 226 Q C 0.958 176.535 176.000 -0.706 0.000 0.958 226 Q CA 0.676 55.862 55.803 -1.028 0.000 0.932 226 Q CB 0.071 28.372 28.738 -0.729 0.000 1.007 226 Q HN 0.561 nan 8.270 nan 0.000 0.508 227 N N -0.869 117.653 118.700 -0.297 0.000 2.171 227 N HA 0.059 4.836 4.740 0.062 0.000 0.212 227 N C 0.342 175.823 175.510 -0.049 0.000 1.184 227 N CA 0.688 53.709 53.050 -0.049 0.000 0.888 227 N CB 1.519 40.068 38.487 0.103 0.000 1.038 227 N HN 0.220 nan 8.380 nan 0.000 0.517 228 G N 1.502 110.274 108.800 -0.046 0.000 2.323 228 G HA2 -0.198 3.799 3.960 0.062 0.000 0.292 228 G HA3 -0.198 3.799 3.960 0.062 0.000 0.292 228 G C -0.093 174.776 174.900 -0.051 0.000 1.040 228 G CA 0.578 45.656 45.100 -0.036 0.000 0.942 228 G HN 0.534 nan 8.290 nan 0.000 0.506 229 A N -0.698 122.111 122.820 -0.019 0.000 2.365 229 A HA 0.756 5.113 4.320 0.062 0.000 0.318 229 A C -0.032 177.572 177.584 0.034 0.000 1.091 229 A CA -0.878 51.199 52.037 0.067 0.000 0.763 229 A CB 1.027 20.145 19.000 0.197 0.000 1.248 229 A HN 0.608 nan 8.150 nan 0.000 0.442 230 W N 1.556 122.915 121.300 0.099 0.000 2.137 230 W HA 0.441 5.137 4.660 0.061 0.000 0.344 230 W C 0.942 177.553 176.519 0.153 0.000 1.286 230 W CA 1.194 58.599 57.345 0.101 0.000 1.240 230 W CB 0.913 30.407 29.460 0.058 0.000 1.141 230 W HN 0.878 nan 8.180 nan 0.000 0.579 231 S N 1.069 117.021 115.700 0.420 0.000 2.579 231 S HA 0.917 5.424 4.470 0.062 0.000 0.272 231 S C -1.168 173.639 174.600 0.345 0.000 1.141 231 S CA -0.946 57.490 58.200 0.394 0.000 0.843 231 S CB 1.875 65.404 63.200 0.548 0.000 1.122 231 S HN 1.039 nan 8.310 nan 0.000 0.468 232 A N 0.725 123.752 122.820 0.344 0.000 2.455 232 A HA 0.923 5.280 4.320 0.062 0.000 0.300 232 A C -0.565 177.255 177.584 0.395 0.000 1.040 232 A CA -0.415 51.803 52.037 0.302 0.000 0.697 232 A CB 1.342 20.465 19.000 0.205 0.000 1.265 232 A HN 1.992 nan 8.150 nan 0.000 0.407 233 A N 1.358 124.442 122.820 0.440 0.000 2.311 233 A HA 0.780 5.137 4.320 0.062 0.000 0.306 233 A C -0.021 177.869 177.584 0.510 0.000 1.189 233 A CA 0.133 52.542 52.037 0.619 0.000 0.791 233 A CB 0.846 20.323 19.000 0.796 0.000 1.172 233 A HN 2.259 nan 8.150 nan 0.000 0.481 234 A N 2.431 125.442 122.820 0.318 0.000 2.253 234 A HA 0.682 5.039 4.320 0.062 0.000 0.316 234 A C 0.608 178.050 177.584 -0.236 0.000 1.327 234 A CA 0.161 52.263 52.037 0.108 0.000 0.917 234 A CB 0.157 19.210 19.000 0.088 0.000 1.162 234 A HN 1.493 nan 8.150 nan 0.000 0.535 235 G N 1.147 109.647 108.800 -0.499 0.000 2.448 235 G HA2 0.492 4.489 3.960 0.062 0.000 0.285 235 G HA3 0.492 4.489 3.960 0.062 0.000 0.285 235 G C -0.244 174.399 174.900 -0.429 0.000 1.176 235 G CA -0.593 43.858 45.100 -1.081 0.000 0.852 235 G HN 0.784 nan 8.290 nan 0.000 0.530 236 K N -0.112 120.061 120.400 -0.379 0.000 2.213 236 K HA 0.571 4.928 4.320 0.062 0.000 0.270 236 K C -0.280 176.218 176.600 -0.169 0.000 1.002 236 K CA -0.630 55.549 56.287 -0.180 0.000 0.868 236 K CB 1.431 33.868 32.500 -0.104 0.000 1.093 236 K HN 0.540 nan 8.250 nan 0.000 0.454 237 V N 0.484 120.337 119.914 -0.101 0.000 3.181 237 V HA 0.965 5.122 4.120 0.062 0.000 0.308 237 V C -0.017 176.048 176.094 -0.048 0.000 1.214 237 V CA 0.199 62.455 62.300 -0.074 0.000 1.053 237 V CB 0.949 32.744 31.823 -0.046 0.000 1.069 237 V HN 1.078 nan 8.190 nan 0.000 0.441 238 G N 1.361 110.135 108.800 -0.043 0.000 2.660 238 G HA2 0.101 4.098 3.960 0.062 0.000 0.247 238 G HA3 0.101 4.098 3.960 0.062 0.000 0.247 238 G C -0.604 174.270 174.900 -0.043 0.000 1.328 238 G CA -0.058 45.023 45.100 -0.032 0.000 0.884 238 G HN 1.955 nan 8.290 nan 0.000 0.531 239 M N 1.574 121.157 119.600 -0.028 0.000 2.383 239 M HA 0.488 5.005 4.480 0.062 0.000 0.337 239 M C 0.220 176.508 176.300 -0.020 0.000 1.422 239 M CA -0.006 55.276 55.300 -0.031 0.000 1.333 239 M CB -0.135 32.458 32.600 -0.012 0.000 1.488 239 M HN 0.498 nan 8.290 nan 0.000 0.454 240 E N 3.413 123.587 120.200 -0.043 0.000 2.133 240 E HA 0.158 4.545 4.350 0.062 0.000 0.274 240 E C -0.389 176.212 176.600 0.001 0.000 0.930 240 E CA -0.237 56.156 56.400 -0.012 0.000 0.770 240 E CB 0.654 30.337 29.700 -0.029 0.000 1.104 240 E HN 0.526 nan 8.360 nan 0.000 0.403 241 E N 2.959 123.210 120.200 0.085 0.000 2.257 241 E HA -0.292 4.095 4.350 0.062 0.000 0.224 241 E C 0.622 177.283 176.600 0.101 0.000 1.286 241 E CA 1.282 57.779 56.400 0.162 0.000 0.716 241 E CB -1.630 28.274 29.700 0.340 0.000 1.159 241 E HN 1.045 nan 8.360 nan 0.000 0.367 242 G N -1.425 107.401 108.800 0.044 0.000 2.176 242 G HA2 -0.373 3.624 3.960 0.062 0.000 0.253 242 G HA3 -0.373 3.624 3.960 0.062 0.000 0.253 242 G C 0.394 175.262 174.900 -0.054 0.000 0.979 242 G CA 0.252 45.367 45.100 0.024 0.000 0.641 242 G HN 0.761 nan 8.290 nan 0.000 0.530 243 C N 1.415 120.622 119.300 -0.156 0.000 2.303 243 C HA 0.831 5.328 4.460 0.062 0.000 0.326 243 C C 0.712 175.553 174.990 -0.249 0.000 1.285 243 C CA -0.904 57.901 59.018 -0.354 0.000 1.675 243 C CB 0.215 27.541 27.740 -0.690 0.000 2.289 243 C HN 0.590 nan 8.230 nan 0.000 0.512 244 M N 6.869 126.359 119.600 -0.184 0.000 2.184 244 M HA 0.448 4.965 4.480 0.062 0.000 0.351 244 M C -0.914 175.319 176.300 -0.112 0.000 1.395 244 M CA 0.042 55.281 55.300 -0.101 0.000 1.117 244 M CB 0.023 32.603 32.600 -0.034 0.000 1.708 244 M HN 0.636 nan 8.290 nan 0.000 0.468 245 L N 5.665 126.827 121.223 -0.102 0.000 2.307 245 L HA 0.443 4.820 4.340 0.062 0.000 0.282 245 L C -0.405 176.444 176.870 -0.036 0.000 1.051 245 L CA -1.195 53.590 54.840 -0.092 0.000 0.804 245 L CB 1.404 43.385 42.059 -0.130 0.000 1.197 245 L HN 0.658 nan 8.230 nan 0.000 0.431 246 L N 2.237 123.465 121.223 0.009 0.000 2.453 246 L HA 0.316 4.693 4.340 0.062 0.000 0.272 246 L C 0.809 177.720 176.870 0.068 0.000 1.182 246 L CA 0.554 55.417 54.840 0.039 0.000 0.858 246 L CB 0.976 43.069 42.059 0.056 0.000 1.120 246 L HN 0.651 nan 8.230 nan 0.000 0.474 247 G N 1.942 110.750 108.800 0.014 0.000 2.873 247 G HA2 0.105 4.102 3.960 0.062 0.000 0.170 247 G HA3 0.105 4.102 3.960 0.062 0.000 0.170 247 G C -0.184 174.856 174.900 0.234 0.000 1.608 247 G CA 0.066 45.196 45.100 0.051 0.000 1.084 247 G HN 0.972 nan 8.290 nan 0.000 0.563 248 H N -1.064 118.125 119.070 0.199 0.000 2.756 248 H HA -0.143 4.450 4.556 0.062 0.000 0.315 248 H C 0.044 175.615 175.328 0.405 0.000 1.210 248 H CA -0.180 56.024 56.048 0.259 0.000 1.150 248 H CB -1.506 28.418 29.762 0.269 0.000 1.463 248 H HN 0.306 nan 8.280 nan 0.000 0.427 249 S N 0.487 116.460 115.700 0.455 0.000 2.585 249 S HA 0.400 4.907 4.470 0.062 0.000 0.273 249 S C 0.735 175.531 174.600 0.327 0.000 1.339 249 S CA -0.058 58.408 58.200 0.443 0.000 1.028 249 S CB 1.551 64.917 63.200 0.276 0.000 0.906 249 S HN 0.571 nan 8.310 nan 0.000 0.528 250 C N 0.872 120.357 119.300 0.308 0.000 3.173 250 C HA 0.784 5.281 4.460 0.062 0.000 0.310 250 C C -0.813 174.298 174.990 0.202 0.000 1.306 250 C CA -1.165 57.975 59.018 0.204 0.000 1.426 250 C CB -0.312 27.509 27.740 0.135 0.000 1.800 250 C HN 0.792 nan 8.230 nan 0.000 0.470 251 I N 1.540 122.212 120.570 0.169 0.000 2.530 251 I HA 0.754 4.961 4.170 0.062 0.000 0.297 251 I C -0.607 175.623 176.117 0.188 0.000 1.011 251 I CA -0.713 60.705 61.300 0.197 0.000 1.107 251 I CB 1.946 40.056 38.000 0.184 0.000 1.285 251 I HN 0.573 nan 8.210 nan 0.000 0.436 252 V N 3.744 123.794 119.914 0.226 0.000 2.789 252 V HA 0.682 4.839 4.120 0.062 0.000 0.311 252 V C 0.116 176.300 176.094 0.151 0.000 1.073 252 V CA -0.688 61.698 62.300 0.142 0.000 0.921 252 V CB 1.798 33.674 31.823 0.088 0.000 1.009 252 V HN 0.878 nan 8.190 nan 0.000 0.426 253 A N 5.012 127.805 122.820 -0.046 0.000 2.257 253 A HA 0.755 5.112 4.320 0.062 0.000 0.289 253 A C -1.717 175.554 177.584 -0.522 0.000 1.095 253 A CA -1.576 50.165 52.037 -0.493 0.000 0.836 253 A CB 0.334 19.077 19.000 -0.428 0.000 1.111 253 A HN 0.665 nan 8.150 nan 0.000 0.497 254 P HA -0.067 nan 4.420 nan 0.000 0.231 254 P C 0.976 178.181 177.300 -0.159 0.000 1.158 254 P CA 1.681 64.516 63.100 -0.442 0.000 0.763 254 P CB -0.227 31.168 31.700 -0.508 0.000 0.805 255 T N -5.621 108.839 114.554 -0.156 0.000 3.107 255 T HA 0.372 4.759 4.350 0.062 0.000 0.249 255 T C 1.555 176.233 174.700 -0.036 0.000 1.096 255 T CA 0.423 62.516 62.100 -0.012 0.000 1.012 255 T CB -0.526 68.287 68.868 -0.090 0.000 0.977 255 T HN 0.204 nan 8.240 nan 0.000 0.527 256 G N 1.591 110.346 108.800 -0.075 0.000 2.157 256 G HA2 -0.235 3.762 3.960 0.062 0.000 0.248 256 G HA3 -0.235 3.762 3.960 0.062 0.000 0.248 256 G C -0.273 174.555 174.900 -0.120 0.000 0.979 256 G CA -0.172 44.870 45.100 -0.098 0.000 0.650 256 G HN 0.625 nan 8.290 nan 0.000 0.529 257 E N 0.159 120.292 120.200 -0.111 0.000 2.257 257 E HA 0.414 4.801 4.350 0.062 0.000 0.278 257 E C 0.707 177.281 176.600 -0.044 0.000 1.049 257 E CA -0.472 55.877 56.400 -0.084 0.000 0.876 257 E CB 0.872 30.527 29.700 -0.076 0.000 1.035 257 E HN 0.432 nan 8.360 nan 0.000 0.419 258 I N 4.089 124.637 120.570 -0.038 0.000 2.581 258 I HA -0.098 4.109 4.170 0.062 0.000 0.285 258 I C 1.282 177.415 176.117 0.027 0.000 1.129 258 I CA 0.080 61.379 61.300 -0.003 0.000 1.397 258 I CB 0.413 38.394 38.000 -0.032 0.000 1.399 258 I HN 0.474 nan 8.210 nan 0.000 0.537 259 V N 3.253 123.212 119.914 0.076 0.000 3.621 259 V HA 0.611 4.768 4.120 0.062 0.000 0.285 259 V C 0.597 176.745 176.094 0.089 0.000 1.346 259 V CA 0.287 62.643 62.300 0.094 0.000 1.104 259 V CB -0.192 31.729 31.823 0.163 0.000 0.913 259 V HN 0.731 nan 8.190 nan 0.000 0.432 260 A N 0.533 123.405 122.820 0.086 0.000 2.555 260 A HA 0.804 5.161 4.320 0.062 0.000 0.297 260 A C -1.793 175.842 177.584 0.085 0.000 1.060 260 A CA -0.384 51.702 52.037 0.081 0.000 0.710 260 A CB 2.050 21.104 19.000 0.090 0.000 1.282 260 A HN 0.596 nan 8.150 nan 0.000 0.399 261 L N 1.673 122.944 121.223 0.080 0.000 2.455 261 L HA 0.775 5.152 4.340 0.062 0.000 0.264 261 L C 0.360 177.304 176.870 0.123 0.000 0.968 261 L CA 0.312 55.208 54.840 0.094 0.000 0.827 261 L CB 2.359 44.438 42.059 0.034 0.000 1.317 261 L HN 1.065 nan 8.230 nan 0.000 0.407 262 T N -0.462 114.195 114.554 0.172 0.000 2.913 262 T HA 0.448 4.835 4.350 0.062 0.000 0.297 262 T C 0.739 175.560 174.700 0.201 0.000 1.029 262 T CA 0.304 62.504 62.100 0.167 0.000 1.104 262 T CB 0.983 69.947 68.868 0.160 0.000 0.964 262 T HN 0.824 nan 8.240 nan 0.000 0.532 263 T N -1.967 112.671 114.554 0.140 0.000 2.975 263 T HA 0.238 4.625 4.350 0.062 0.000 0.261 263 T C 1.014 175.761 174.700 0.079 0.000 0.984 263 T CA 0.250 62.427 62.100 0.128 0.000 0.911 263 T CB -0.246 68.684 68.868 0.104 0.000 1.127 263 T HN 0.948 nan 8.240 nan 0.000 0.514 264 T N 0.386 114.980 114.554 0.067 0.000 2.912 264 T HA 0.639 5.026 4.350 0.062 0.000 0.280 264 T C 0.473 175.192 174.700 0.032 0.000 0.989 264 T CA -0.977 61.149 62.100 0.042 0.000 0.995 264 T CB 1.037 69.928 68.868 0.039 0.000 1.077 264 T HN 0.168 nan 8.240 nan 0.000 0.531 265 L N 1.028 122.260 121.223 0.016 0.000 2.912 265 L HA 0.384 4.761 4.340 0.062 0.000 0.240 265 L C 0.512 177.386 176.870 0.007 0.000 1.262 265 L CA -0.225 54.618 54.840 0.005 0.000 1.058 265 L CB -0.567 41.488 42.059 -0.007 0.000 1.383 265 L HN 0.742 nan 8.230 nan 0.000 0.512 266 E N -1.439 118.770 120.200 0.016 0.000 2.431 266 E HA 0.290 4.678 4.350 0.062 0.000 0.268 266 E C -1.097 175.515 176.600 0.020 0.000 0.953 266 E CA -1.232 55.177 56.400 0.014 0.000 0.810 266 E CB 1.063 30.772 29.700 0.016 0.000 1.369 266 E HN -0.095 nan 8.360 nan 0.000 0.440 267 D N 1.935 122.345 120.400 0.017 0.000 2.581 267 D HA -0.005 4.672 4.640 0.062 0.000 0.238 267 D C -0.539 175.782 176.300 0.036 0.000 1.145 267 D CA 1.266 55.280 54.000 0.023 0.000 0.866 267 D CB 0.257 41.065 40.800 0.012 0.000 1.151 267 D HN 0.320 nan 8.370 nan 0.000 0.500 268 E N 1.362 121.593 120.200 0.051 0.000 2.311 268 E HA 0.333 4.720 4.350 0.062 0.000 0.281 268 E C -1.674 174.968 176.600 0.069 0.000 0.905 268 E CA -0.703 55.731 56.400 0.057 0.000 0.778 268 E CB 1.350 31.086 29.700 0.060 0.000 1.240 268 E HN 0.074 nan 8.360 nan 0.000 0.410 269 V N 5.823 125.774 119.914 0.062 0.000 2.427 269 V HA 0.523 4.680 4.120 0.062 0.000 0.286 269 V C 0.318 176.445 176.094 0.056 0.000 1.034 269 V CA -0.465 61.871 62.300 0.060 0.000 0.893 269 V CB 0.892 32.745 31.823 0.050 0.000 0.982 269 V HN 0.570 nan 8.190 nan 0.000 0.452 270 I N 1.928 122.534 120.570 0.059 0.000 2.934 270 I HA 0.994 5.201 4.170 0.062 0.000 0.306 270 I C -0.319 175.829 176.117 0.052 0.000 1.110 270 I CA -0.493 60.844 61.300 0.061 0.000 1.019 270 I CB 2.758 40.807 38.000 0.081 0.000 1.227 270 I HN 0.660 nan 8.210 nan 0.000 0.434 271 T N 1.292 115.875 114.554 0.049 0.000 2.883 271 T HA 0.921 5.308 4.350 0.062 0.000 0.301 271 T C -0.895 173.829 174.700 0.039 0.000 1.158 271 T CA -0.438 61.683 62.100 0.035 0.000 1.007 271 T CB 1.874 70.755 68.868 0.023 0.000 1.186 271 T HN 1.628 nan 8.240 nan 0.000 0.499 272 A N 0.805 123.638 122.820 0.021 0.000 2.594 272 A HA 0.868 5.225 4.320 0.062 0.000 0.296 272 A C -0.546 177.009 177.584 -0.048 0.000 1.056 272 A CA -0.585 51.464 52.037 0.021 0.000 0.693 272 A CB 0.901 19.948 19.000 0.078 0.000 1.278 272 A HN 1.806 nan 8.150 nan 0.000 0.408 273 A N 1.135 123.924 122.820 -0.051 0.000 2.328 273 A HA 0.714 5.071 4.320 0.062 0.000 0.284 273 A C -0.565 176.835 177.584 -0.306 0.000 1.160 273 A CA -0.139 51.826 52.037 -0.120 0.000 0.818 273 A CB -0.263 18.712 19.000 -0.043 0.000 1.087 273 A HN 1.156 nan 8.150 nan 0.000 0.504 274 L N 1.972 122.892 121.223 -0.506 0.000 2.385 274 L HA 0.480 4.857 4.340 0.062 0.000 0.273 274 L C -0.725 175.819 176.870 -0.542 0.000 0.990 274 L CA -0.738 53.455 54.840 -1.078 0.000 0.821 274 L CB 2.084 43.353 42.059 -1.316 0.000 1.279 274 L HN 0.589 nan 8.230 nan 0.000 0.412 275 D N 2.590 122.819 120.400 -0.285 0.000 2.392 275 D HA 0.334 5.011 4.640 0.062 0.000 0.228 275 D C 0.767 177.160 176.300 0.154 0.000 1.074 275 D CA -0.305 53.707 54.000 0.019 0.000 0.838 275 D CB 1.596 42.504 40.800 0.181 0.000 1.067 275 D HN 0.494 nan 8.370 nan 0.000 0.511 276 L N 2.460 123.709 121.223 0.042 0.000 2.127 276 L HA -0.126 4.251 4.340 0.062 0.000 0.211 276 L C 1.336 178.336 176.870 0.217 0.000 1.089 276 L CA 0.846 55.766 54.840 0.133 0.000 0.757 276 L CB -0.054 42.026 42.059 0.033 0.000 0.899 276 L HN 0.378 nan 8.230 nan 0.000 0.434 277 D N -0.328 120.168 120.400 0.161 0.000 2.348 277 D HA -0.088 4.589 4.640 0.062 0.000 0.216 277 D C 2.219 178.608 176.300 0.148 0.000 0.970 277 D CA 0.397 54.475 54.000 0.130 0.000 0.889 277 D CB -0.052 40.800 40.800 0.086 0.000 0.912 277 D HN 0.196 nan 8.370 nan 0.000 0.524 278 R N 0.345 120.984 120.500 0.231 0.000 2.159 278 R HA -0.098 4.279 4.340 0.062 0.000 0.237 278 R C 2.245 178.574 176.300 0.048 0.000 1.131 278 R CA 0.379 56.571 56.100 0.154 0.000 0.982 278 R CB -1.121 29.311 30.300 0.220 0.000 0.868 278 R HN 0.281 nan 8.270 nan 0.000 0.453 279 C N 0.276 119.623 119.300 0.078 0.000 2.398 279 C HA -0.124 4.373 4.460 0.062 0.000 0.279 279 C C 2.596 177.592 174.990 0.010 0.000 1.250 279 C CA 0.618 59.642 59.018 0.011 0.000 1.786 279 C CB -1.028 26.749 27.740 0.062 0.000 2.018 279 C HN 0.479 nan 8.230 nan 0.000 0.494 280 R N 0.637 121.162 120.500 0.042 0.000 2.127 280 R HA -0.149 4.228 4.340 0.062 0.000 0.238 280 R C 2.029 178.397 176.300 0.113 0.000 1.134 280 R CA 1.311 57.446 56.100 0.059 0.000 0.975 280 R CB -0.315 30.028 30.300 0.072 0.000 0.865 280 R HN 0.697 nan 8.270 nan 0.000 0.447 281 E N -0.116 120.124 120.200 0.066 0.000 2.265 281 E HA -0.154 4.233 4.350 0.062 0.000 0.196 281 E C 1.483 178.114 176.600 0.053 0.000 0.996 281 E CA 0.676 57.099 56.400 0.038 0.000 0.832 281 E CB 0.194 29.877 29.700 -0.028 0.000 0.756 281 E HN 0.187 nan 8.360 nan 0.000 0.491 282 L N -0.341 120.911 121.223 0.048 0.000 2.347 282 L HA 0.088 4.465 4.340 0.062 0.000 0.196 282 L C 1.964 178.860 176.870 0.043 0.000 1.072 282 L CA 0.782 55.645 54.840 0.039 0.000 0.817 282 L CB -0.657 41.468 42.059 0.111 0.000 1.029 282 L HN -0.011 nan 8.230 nan 0.000 0.478 283 R N 0.627 121.122 120.500 -0.008 0.000 2.323 283 R HA 0.015 4.392 4.340 0.062 0.000 0.198 283 R C 0.932 177.164 176.300 -0.112 0.000 0.988 283 R CA 0.338 56.366 56.100 -0.121 0.000 1.041 283 R CB 0.050 30.227 30.300 -0.204 0.000 0.926 283 R HN 0.489 nan 8.270 nan 0.000 0.476 284 E N -1.211 118.945 120.200 -0.073 0.000 2.562 284 E HA 0.109 4.496 4.350 0.062 0.000 0.214 284 E C 0.343 176.634 176.600 -0.516 0.000 0.979 284 E CA -0.054 56.199 56.400 -0.246 0.000 1.002 284 E CB 0.605 30.153 29.700 -0.253 0.000 1.048 284 E HN 0.346 nan 8.360 nan 0.000 0.488 285 H N -0.590 118.472 119.070 -0.013 0.000 5.260 285 H HA 0.171 4.764 4.556 0.063 0.000 0.088 285 H C 1.679 177.016 175.328 0.013 0.000 1.309 285 H CA -0.354 55.694 56.048 0.001 0.000 0.380 285 H CB -0.264 29.472 29.762 -0.043 0.000 1.656 285 H HN -0.054 nan 8.280 nan 0.000 0.116 286 I N 0.869 121.409 120.570 -0.049 0.000 2.361 286 I HA -0.205 4.002 4.170 0.062 0.000 0.251 286 I C 0.128 176.039 176.117 -0.342 0.000 1.133 286 I CA 1.402 62.492 61.300 -0.350 0.000 1.413 286 I CB 0.131 37.731 38.000 -0.667 0.000 1.073 286 I HN 0.066 nan 8.210 nan 0.000 0.424 287 F N 0.650 120.660 119.950 0.100 0.000 2.893 287 F HA 0.310 4.876 4.527 0.065 0.000 0.340 287 F C 0.362 176.207 175.800 0.075 0.000 1.300 287 F CA -1.101 56.988 58.000 0.148 0.000 1.227 287 F CB -0.872 38.150 39.000 0.037 0.000 1.044 287 F HN -0.064 nan 8.300 nan 0.000 0.512 288 N N 1.451 120.325 118.700 0.289 0.000 2.434 288 N HA -0.049 4.728 4.740 0.062 0.000 0.273 288 N C 1.169 176.793 175.510 0.190 0.000 1.210 288 N CA 0.262 53.351 53.050 0.065 0.000 0.992 288 N CB -0.080 38.340 38.487 -0.113 0.000 1.355 288 N HN 0.060 nan 8.380 nan 0.000 0.495 289 F N 2.073 122.071 119.950 0.079 0.000 2.091 289 F HA -0.176 4.396 4.527 0.074 0.000 0.299 289 F C 2.264 178.082 175.800 0.029 0.000 1.103 289 F CA 1.001 59.051 58.000 0.084 0.000 1.228 289 F CB -0.468 38.572 39.000 0.066 0.000 0.984 289 F HN 0.463 nan 8.300 nan 0.000 0.477 290 K N 0.313 120.821 120.400 0.180 0.000 2.147 290 K HA -0.095 4.262 4.320 0.062 0.000 0.205 290 K C 2.045 178.638 176.600 -0.011 0.000 1.049 290 K CA 1.160 57.488 56.287 0.068 0.000 0.936 290 K CB -0.284 32.232 32.500 0.026 0.000 0.722 290 K HN 0.244 nan 8.250 nan 0.000 0.446 291 A N -0.747 121.999 122.820 -0.123 0.000 2.021 291 A HA -0.063 4.294 4.320 0.062 0.000 0.216 291 A C 1.244 178.697 177.584 -0.217 0.000 1.163 291 A CA 0.994 52.860 52.037 -0.285 0.000 0.676 291 A CB -0.208 18.446 19.000 -0.577 0.000 0.818 291 A HN 0.451 nan 8.150 nan 0.000 0.453 292 H N -2.298 116.841 119.070 0.114 0.000 3.205 292 H HA 0.276 4.868 4.556 0.060 0.000 0.252 292 H C 0.622 176.026 175.328 0.127 0.000 1.015 292 H CA -0.550 55.569 56.048 0.118 0.000 1.192 292 H CB 0.560 30.411 29.762 0.149 0.000 1.474 292 H HN 0.176 nan 8.280 nan 0.000 0.484 293 R N 1.673 122.314 120.500 0.235 0.000 2.531 293 R HA 0.163 4.540 4.340 0.062 0.000 0.273 293 R C -0.327 176.005 176.300 0.054 0.000 1.070 293 R CA -0.019 56.199 56.100 0.197 0.000 1.112 293 R CB 0.666 31.056 30.300 0.151 0.000 1.049 293 R HN 0.200 nan 8.270 nan 0.000 0.508 294 Q N 2.943 122.677 119.800 -0.109 0.000 3.075 294 Q HA 0.177 4.554 4.340 0.062 0.000 0.318 294 Q C -2.040 173.361 176.000 -0.998 0.000 0.907 294 Q CA -1.609 53.995 55.803 -0.331 0.000 0.882 294 Q CB 1.619 30.308 28.738 -0.082 0.000 1.386 294 Q HN 0.485 nan 8.270 nan 0.000 0.408 295 P HA -0.201 nan 4.420 nan 0.000 0.228 295 P C 1.192 178.206 177.300 -0.477 0.000 1.151 295 P CA 1.102 63.735 63.100 -0.777 0.000 0.770 295 P CB 0.311 31.915 31.700 -0.160 0.000 0.786 296 Q N -0.159 119.388 119.800 -0.422 0.000 2.291 296 Q HA -0.172 4.205 4.340 0.062 0.000 0.205 296 Q C 0.815 176.576 176.000 -0.398 0.000 0.970 296 Q CA 1.541 57.133 55.803 -0.352 0.000 0.876 296 Q CB -1.264 27.250 28.738 -0.373 0.000 0.935 296 Q HN 0.437 nan 8.270 nan 0.000 0.455 297 H N -1.136 117.766 119.070 -0.280 0.000 2.586 297 H HA 0.141 4.737 4.556 0.066 0.000 0.273 297 H C 0.087 175.469 175.328 0.090 0.000 0.997 297 H CA -0.010 55.976 56.048 -0.102 0.000 1.177 297 H CB 0.485 30.197 29.762 -0.083 0.000 1.471 297 H HN 0.172 nan 8.280 nan 0.000 0.538 298 Y N -1.124 119.221 120.300 0.074 0.000 2.458 298 Y HA 0.259 4.829 4.550 0.032 0.000 0.256 298 Y C 2.251 178.173 175.900 0.036 0.000 1.159 298 Y CA -0.101 58.025 58.100 0.044 0.000 1.261 298 Y CB -0.421 38.046 38.460 0.012 0.000 1.119 298 Y HN 0.214 nan 8.280 nan 0.000 0.524 299 G N 1.110 110.002 108.800 0.152 0.000 2.556 299 G HA2 -0.348 3.649 3.960 0.062 0.000 0.220 299 G HA3 -0.348 3.649 3.960 0.062 0.000 0.220 299 G C 1.752 176.719 174.900 0.111 0.000 1.156 299 G CA 1.332 46.493 45.100 0.101 0.000 0.766 299 G HN 0.385 nan 8.290 nan 0.000 0.583 300 L N 0.905 122.194 121.223 0.111 0.000 2.197 300 L HA -0.070 4.307 4.340 0.062 0.000 0.215 300 L C 2.618 179.553 176.870 0.109 0.000 1.095 300 L CA 1.306 56.206 54.840 0.100 0.000 0.764 300 L CB -0.320 41.792 42.059 0.089 0.000 0.897 300 L HN 0.380 nan 8.230 nan 0.000 0.436 301 I N -1.045 119.593 120.570 0.113 0.000 2.493 301 I HA -0.197 4.010 4.170 0.062 0.000 0.254 301 I C 2.093 178.284 176.117 0.123 0.000 1.160 301 I CA 1.069 62.430 61.300 0.101 0.000 1.445 301 I CB -0.449 37.590 38.000 0.065 0.000 1.086 301 I HN 0.335 nan 8.210 nan 0.000 0.433 302 A N -0.314 122.594 122.820 0.146 0.000 2.390 302 A HA 0.171 4.528 4.320 0.062 0.000 0.232 302 A C 0.656 178.425 177.584 0.310 0.000 1.233 302 A CA -0.243 51.906 52.037 0.187 0.000 0.907 302 A CB -0.154 18.945 19.000 0.164 0.000 0.967 302 A HN 0.249 nan 8.150 nan 0.000 0.512 303 E N -0.013 120.332 120.200 0.242 0.000 2.360 303 E HA 0.449 4.836 4.350 0.062 0.000 0.269 303 E C -0.640 176.187 176.600 0.378 0.000 1.022 303 E CA 0.077 56.610 56.400 0.222 0.000 0.887 303 E CB 0.523 30.288 29.700 0.109 0.000 0.990 303 E HN 0.520 nan 8.360 nan 0.000 0.426 304 F N 0.000 119.968 119.950 0.030 0.000 2.286 304 F HA 0.000 4.545 4.527 0.030 0.000 0.279 304 F CA 0.000 58.016 58.000 0.026 0.000 1.383 304 F CB 0.000 39.014 39.000 0.024 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574