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 3gdk_1_B DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFEDR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGLDDKGDA LGQQYRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.573 176.600 -0.045 0.000 0.988 3 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 3 K CB 0.000 32.521 32.500 0.034 0.000 1.064 4 A N 0.743 123.529 122.820 -0.056 0.000 2.310 4 A HA 0.466 4.787 4.320 0.001 0.000 0.260 4 A C 0.319 177.853 177.584 -0.084 0.000 1.112 4 A CA 0.222 52.214 52.037 -0.075 0.000 0.804 4 A CB -0.113 18.836 19.000 -0.086 0.000 1.081 4 A HN 0.683 nan 8.150 nan 0.000 0.499 5 T N -2.432 112.080 114.554 -0.071 0.000 2.813 5 T HA 0.257 4.608 4.350 0.001 0.000 0.297 5 T C 0.742 175.438 174.700 -0.007 0.000 1.036 5 T CA 0.249 62.337 62.100 -0.019 0.000 1.044 5 T CB 0.014 68.905 68.868 0.040 0.000 0.993 5 T HN 0.407 nan 8.240 nan 0.000 0.535 6 Y N 0.576 120.965 120.300 0.147 0.000 2.165 6 Y HA -0.041 4.510 4.550 0.001 0.000 0.286 6 Y C 2.673 178.561 175.900 -0.021 0.000 1.155 6 Y CA 1.353 59.485 58.100 0.054 0.000 1.164 6 Y CB -0.679 37.917 38.460 0.226 0.000 0.978 6 Y HN 0.734 nan 8.280 nan 0.000 0.513 7 K N 0.558 121.042 120.400 0.141 0.000 2.026 7 K HA -0.218 4.103 4.320 0.001 0.000 0.208 7 K C 1.869 178.419 176.600 -0.084 0.000 1.048 7 K CA 1.862 58.095 56.287 -0.090 0.000 0.929 7 K CB -0.125 32.089 32.500 -0.477 0.000 0.713 7 K HN 0.367 nan 8.250 nan 0.000 0.439 8 E N 0.078 120.225 120.200 -0.088 0.000 2.051 8 E HA -0.188 4.162 4.350 0.001 0.000 0.192 8 E C 2.147 178.669 176.600 -0.131 0.000 0.991 8 E CA 1.351 57.695 56.400 -0.093 0.000 0.799 8 E CB 0.017 29.668 29.700 -0.082 0.000 0.748 8 E HN 0.269 nan 8.360 nan 0.000 0.449 9 R N 0.372 120.724 120.500 -0.246 0.000 2.120 9 R HA -0.093 4.248 4.340 0.001 0.000 0.234 9 R C 2.319 178.455 176.300 -0.273 0.000 1.123 9 R CA 1.042 56.900 56.100 -0.404 0.000 0.975 9 R CB -0.270 29.466 30.300 -0.941 0.000 0.866 9 R HN 0.114 nan 8.270 nan 0.000 0.446 10 A N 1.224 123.945 122.820 -0.165 0.000 1.930 10 A HA -0.067 4.253 4.320 0.001 0.000 0.217 10 A C 2.312 179.952 177.584 0.092 0.000 1.175 10 A CA 1.584 53.688 52.037 0.113 0.000 0.627 10 A CB -0.507 18.601 19.000 0.179 0.000 0.815 10 A HN 0.380 nan 8.150 nan 0.000 0.443 11 A N -0.687 122.148 122.820 0.025 0.000 2.066 11 A HA 0.059 4.379 4.320 0.001 0.000 0.218 11 A C 2.057 179.652 177.584 0.018 0.000 1.157 11 A CA 2.019 54.068 52.037 0.021 0.000 0.670 11 A CB -0.673 18.323 19.000 -0.006 0.000 0.804 11 A HN 0.762 nan 8.150 nan 0.000 0.453 12 T N -4.608 109.950 114.554 0.008 0.000 3.040 12 T HA 0.225 4.575 4.350 0.001 0.000 0.266 12 T C 0.324 175.021 174.700 -0.005 0.000 1.005 12 T CA -0.162 61.930 62.100 -0.014 0.000 0.906 12 T CB -0.498 68.337 68.868 -0.056 0.000 1.082 12 T HN 0.447 nan 8.240 nan 0.000 0.531 13 H N 3.536 122.609 119.070 0.005 0.000 2.722 13 H HA 0.289 4.845 4.556 0.001 0.000 0.328 13 H C -0.998 174.358 175.328 0.047 0.000 1.067 13 H CA -1.360 54.716 56.048 0.047 0.000 1.447 13 H CB 1.364 31.220 29.762 0.156 0.000 1.469 13 H HN -0.034 nan 8.280 nan 0.000 0.544 14 P HA -0.104 nan 4.420 nan 0.000 0.223 14 P C 0.104 177.507 177.300 0.171 0.000 1.151 14 P CA 0.530 63.639 63.100 0.015 0.000 0.787 14 P CB 0.450 32.098 31.700 -0.087 0.000 0.788 15 S N 0.513 116.467 115.700 0.424 0.000 2.452 15 S HA 0.337 4.808 4.470 0.001 0.000 0.284 15 S C -1.680 173.033 174.600 0.188 0.000 1.171 15 S CA -1.736 56.642 58.200 0.296 0.000 1.064 15 S CB 0.970 64.339 63.200 0.283 0.000 0.967 15 S HN -0.175 nan 8.310 nan 0.000 0.484 16 P HA -0.108 nan 4.420 nan 0.000 0.216 16 P C 1.431 178.758 177.300 0.044 0.000 1.150 16 P CA 0.731 63.880 63.100 0.081 0.000 0.837 16 P CB 0.073 31.815 31.700 0.070 0.000 0.786 17 V N 0.059 119.984 119.914 0.018 0.000 2.358 17 V HA -0.223 3.898 4.120 0.001 0.000 0.246 17 V C 2.471 178.496 176.094 -0.115 0.000 1.047 17 V CA 2.204 64.480 62.300 -0.040 0.000 1.035 17 V CB -1.709 30.077 31.823 -0.061 0.000 0.658 17 V HN 0.102 nan 8.190 nan 0.000 0.452 18 A N -0.033 122.686 122.820 -0.169 0.000 1.930 18 A HA -0.060 4.261 4.320 0.001 0.000 0.217 18 A C 2.419 179.920 177.584 -0.138 0.000 1.175 18 A CA 1.926 53.743 52.037 -0.367 0.000 0.627 18 A CB -0.720 17.806 19.000 -0.790 0.000 0.815 18 A HN 0.547 nan 8.150 nan 0.000 0.443 19 A N -0.020 122.829 122.820 0.048 0.000 1.877 19 A HA -0.178 4.142 4.320 0.001 0.000 0.216 19 A C 2.121 179.777 177.584 0.119 0.000 1.186 19 A CA 2.096 54.240 52.037 0.178 0.000 0.620 19 A CB -0.491 18.602 19.000 0.154 0.000 0.822 19 A HN 0.558 nan 8.150 nan 0.000 0.443 20 K N -0.815 119.611 120.400 0.044 0.000 2.032 20 K HA -0.164 4.157 4.320 0.001 0.000 0.209 20 K C 1.906 178.507 176.600 0.002 0.000 1.048 20 K CA 1.666 57.970 56.287 0.027 0.000 0.927 20 K CB -0.337 32.167 32.500 0.007 0.000 0.712 20 K HN 0.310 nan 8.250 nan 0.000 0.441 21 L N 0.434 121.605 121.223 -0.087 0.000 2.017 21 L HA -0.109 4.232 4.340 0.001 0.000 0.208 21 L C 1.935 178.716 176.870 -0.148 0.000 1.073 21 L CA 1.690 56.427 54.840 -0.172 0.000 0.745 21 L CB -0.582 41.272 42.059 -0.342 0.000 0.894 21 L HN 0.157 nan 8.230 nan 0.000 0.432 22 F N 0.195 120.110 119.950 -0.058 0.000 2.134 22 F HA -0.202 4.325 4.527 0.001 0.000 0.299 22 F C 2.333 178.168 175.800 0.059 0.000 1.097 22 F CA 1.840 59.827 58.000 -0.020 0.000 1.264 22 F CB -1.091 37.933 39.000 0.039 0.000 1.001 22 F HN 0.264 nan 8.300 nan 0.000 0.479 23 N N 0.173 119.023 118.700 0.250 0.000 2.166 23 N HA -0.155 4.585 4.740 0.001 0.000 0.186 23 N C 1.928 177.540 175.510 0.170 0.000 1.019 23 N CA 1.113 54.287 53.050 0.206 0.000 0.856 23 N CB -0.190 38.383 38.487 0.143 0.000 0.993 23 N HN 0.173 nan 8.380 nan 0.000 0.426 24 I N 0.690 121.318 120.570 0.097 0.000 2.179 24 I HA -0.290 3.880 4.170 0.001 0.000 0.242 24 I C 2.091 178.233 176.117 0.041 0.000 1.088 24 I CA 1.148 62.482 61.300 0.057 0.000 1.357 24 I CB -0.189 37.830 38.000 0.031 0.000 1.051 24 I HN 0.202 nan 8.210 nan 0.000 0.409 25 M N -0.508 119.110 119.600 0.031 0.000 2.080 25 M HA -0.278 4.202 4.480 0.001 0.000 0.260 25 M C 2.453 178.832 176.300 0.132 0.000 1.068 25 M CA 2.026 57.328 55.300 0.003 0.000 1.109 25 M CB -0.772 31.708 32.600 -0.200 0.000 1.342 25 M HN 0.277 nan 8.290 nan 0.000 0.405 26 H N 0.367 119.559 119.070 0.204 0.000 2.299 26 H HA -0.097 4.459 4.556 0.001 0.000 0.302 26 H C 1.794 177.173 175.328 0.084 0.000 1.078 26 H CA 2.129 58.352 56.048 0.292 0.000 1.323 26 H CB -0.003 29.941 29.762 0.304 0.000 1.381 26 H HN 0.370 nan 8.280 nan 0.000 0.498 27 E N 0.059 120.272 120.200 0.021 0.000 2.118 27 E HA -0.151 4.200 4.350 0.001 0.000 0.195 27 E C 1.610 178.119 176.600 -0.153 0.000 0.992 27 E CA 1.338 57.698 56.400 -0.067 0.000 0.804 27 E CB 0.088 29.817 29.700 0.049 0.000 0.741 27 E HN 0.482 nan 8.360 nan 0.000 0.458 28 K N 0.056 120.360 120.400 -0.158 0.000 2.374 28 K HA 0.089 4.410 4.320 0.001 0.000 0.196 28 K C -0.338 176.033 176.600 -0.381 0.000 1.023 28 K CA -0.012 56.162 56.287 -0.189 0.000 1.103 28 K CB 0.613 33.059 32.500 -0.089 0.000 0.848 28 K HN 0.023 nan 8.250 nan 0.000 0.528 29 Q N 0.974 120.382 119.800 -0.653 0.000 2.453 29 Q HA -0.187 4.153 4.340 0.001 0.000 0.330 29 Q C -0.656 174.678 176.000 -1.109 0.000 1.417 29 Q CA 0.823 55.716 55.803 -1.516 0.000 0.902 29 Q CB -1.722 26.220 28.738 -1.328 0.000 1.154 29 Q HN 0.255 nan 8.270 nan 0.000 0.395 30 T N 0.012 114.272 114.554 -0.490 0.000 2.993 30 T HA 0.505 4.855 4.350 0.001 0.000 0.312 30 T C -0.487 174.287 174.700 0.124 0.000 1.115 30 T CA -0.382 61.701 62.100 -0.028 0.000 1.027 30 T CB 0.911 69.742 68.868 -0.061 0.000 1.116 30 T HN 0.404 nan 8.240 nan 0.000 0.464 31 N N 3.706 122.531 118.700 0.207 0.000 2.365 31 N HA 0.248 4.989 4.740 0.001 0.000 0.257 31 N C -0.594 174.953 175.510 0.062 0.000 1.287 31 N CA -0.512 52.572 53.050 0.057 0.000 0.882 31 N CB 0.173 38.706 38.487 0.077 0.000 1.250 31 N HN 0.398 nan 8.380 nan 0.000 0.507 32 L N 0.750 122.010 121.223 0.063 0.000 2.292 32 L HA 0.543 4.884 4.340 0.001 0.000 0.284 32 L C -0.697 176.169 176.870 -0.006 0.000 1.065 32 L CA -0.912 53.955 54.840 0.046 0.000 0.806 32 L CB 1.044 43.140 42.059 0.062 0.000 1.175 32 L HN 0.371 nan 8.230 nan 0.000 0.431 33 C N 5.722 125.016 119.300 -0.010 0.000 2.319 33 C HA 0.885 5.345 4.460 0.001 0.000 0.323 33 C C 0.284 175.244 174.990 -0.050 0.000 1.277 33 C CA -0.425 58.583 59.018 -0.017 0.000 1.517 33 C CB -0.151 27.613 27.740 0.040 0.000 2.206 33 C HN 1.066 nan 8.230 nan 0.000 0.486 34 A N 4.851 127.618 122.820 -0.089 0.000 2.260 34 A HA 0.626 4.946 4.320 0.001 0.000 0.308 34 A C 0.146 177.692 177.584 -0.063 0.000 1.254 34 A CA -0.005 51.973 52.037 -0.099 0.000 0.874 34 A CB 0.672 19.587 19.000 -0.143 0.000 1.153 34 A HN 1.085 nan 8.150 nan 0.000 0.527 35 S N 2.959 118.648 115.700 -0.019 0.000 2.423 35 S HA 0.525 4.996 4.470 0.001 0.000 0.317 35 S C -0.560 174.103 174.600 0.106 0.000 1.065 35 S CA -0.487 57.748 58.200 0.059 0.000 1.111 35 S CB -0.470 62.772 63.200 0.071 0.000 0.968 35 S HN 0.555 nan 8.310 nan 0.000 0.474 36 L N 5.747 127.013 121.223 0.073 0.000 2.297 36 L HA 0.417 4.757 4.340 0.001 0.000 0.277 36 L C -0.319 176.526 176.870 -0.041 0.000 1.040 36 L CA -0.707 54.094 54.840 -0.066 0.000 0.867 36 L CB 0.813 42.723 42.059 -0.248 0.000 1.244 36 L HN 0.613 nan 8.230 nan 0.000 0.433 37 D N 3.555 123.854 120.400 -0.167 0.000 2.557 37 D HA 0.266 4.906 4.640 0.001 0.000 0.236 37 D C -0.016 176.225 176.300 -0.098 0.000 1.154 37 D CA -0.266 53.522 54.000 -0.352 0.000 0.985 37 D CB 1.008 41.386 40.800 -0.703 0.000 1.010 37 D HN 0.196 nan 8.370 nan 0.000 0.516 38 V N -0.184 119.680 119.914 -0.084 0.000 2.994 38 V HA 0.561 4.681 4.120 0.001 0.000 0.318 38 V C 1.366 177.445 176.094 -0.024 0.000 1.085 38 V CA -1.188 61.082 62.300 -0.050 0.000 0.998 38 V CB 2.033 33.776 31.823 -0.134 0.000 1.063 38 V HN 0.364 nan 8.190 nan 0.000 0.447 39 R N 0.479 120.975 120.500 -0.006 0.000 2.223 39 R HA 0.205 4.546 4.340 0.001 0.000 0.198 39 R C 0.634 176.943 176.300 0.016 0.000 0.984 39 R CA 0.677 56.783 56.100 0.010 0.000 1.018 39 R CB -0.336 29.973 30.300 0.014 0.000 0.945 39 R HN 0.849 nan 8.270 nan 0.000 0.479 40 T N -2.672 111.881 114.554 -0.000 0.000 2.856 40 T HA 0.280 4.631 4.350 0.001 0.000 0.283 40 T C 0.686 175.378 174.700 -0.014 0.000 1.008 40 T CA -0.726 61.374 62.100 0.000 0.000 0.997 40 T CB 2.123 70.987 68.868 -0.006 0.000 0.992 40 T HN -0.065 nan 8.240 nan 0.000 0.454 41 T N 1.479 116.027 114.554 -0.009 0.000 2.759 41 T HA -0.109 4.242 4.350 0.001 0.000 0.269 41 T C 1.812 176.485 174.700 -0.044 0.000 1.042 41 T CA 1.610 63.692 62.100 -0.030 0.000 1.140 41 T CB -0.293 68.546 68.868 -0.049 0.000 0.864 41 T HN 0.772 nan 8.240 nan 0.000 0.455 42 K N 1.026 121.403 120.400 -0.038 0.000 2.009 42 K HA -0.203 4.117 4.320 0.001 0.000 0.210 42 K C 2.375 178.945 176.600 -0.049 0.000 1.049 42 K CA 1.909 58.173 56.287 -0.038 0.000 0.929 42 K CB -0.149 32.334 32.500 -0.028 0.000 0.714 42 K HN 0.437 nan 8.250 nan 0.000 0.440 43 E N 0.366 120.532 120.200 -0.056 0.000 2.077 43 E HA -0.221 4.129 4.350 0.001 0.000 0.193 43 E C 2.113 178.635 176.600 -0.130 0.000 0.989 43 E CA 1.058 57.407 56.400 -0.084 0.000 0.800 43 E CB -0.122 29.529 29.700 -0.082 0.000 0.746 43 E HN 0.289 nan 8.360 nan 0.000 0.452 44 L N 1.037 122.187 121.223 -0.120 0.000 1.989 44 L HA -0.197 4.143 4.340 0.001 0.000 0.211 44 L C 2.207 179.011 176.870 -0.110 0.000 1.071 44 L CA 1.775 56.533 54.840 -0.137 0.000 0.749 44 L CB -0.566 41.441 42.059 -0.086 0.000 0.890 44 L HN 0.254 nan 8.230 nan 0.000 0.431 45 L N -0.735 120.446 121.223 -0.070 0.000 2.131 45 L HA -0.194 4.147 4.340 0.001 0.000 0.210 45 L C 2.508 179.352 176.870 -0.042 0.000 1.092 45 L CA 1.364 56.181 54.840 -0.039 0.000 0.759 45 L CB -0.695 41.348 42.059 -0.027 0.000 0.903 45 L HN 0.409 nan 8.230 nan 0.000 0.435 46 E N 0.305 120.468 120.200 -0.061 0.000 2.047 46 E HA -0.185 4.165 4.350 0.001 0.000 0.191 46 E C 2.362 178.908 176.600 -0.089 0.000 0.987 46 E CA 0.983 57.348 56.400 -0.058 0.000 0.799 46 E CB -0.140 29.527 29.700 -0.055 0.000 0.752 46 E HN 0.449 nan 8.360 nan 0.000 0.449 47 L N 0.778 121.917 121.223 -0.140 0.000 2.046 47 L HA -0.165 4.175 4.340 0.001 0.000 0.208 47 L C 2.508 179.267 176.870 -0.185 0.000 1.077 47 L CA 0.671 55.399 54.840 -0.187 0.000 0.747 47 L CB -0.373 41.487 42.059 -0.331 0.000 0.896 47 L HN 0.043 nan 8.230 nan 0.000 0.432 48 V N -0.080 119.736 119.914 -0.163 0.000 2.343 48 V HA -0.285 3.836 4.120 0.001 0.000 0.247 48 V C 2.480 178.479 176.094 -0.159 0.000 1.051 48 V CA 1.979 64.181 62.300 -0.162 0.000 1.036 48 V CB -0.415 31.383 31.823 -0.042 0.000 0.654 48 V HN 0.454 nan 8.190 nan 0.000 0.451 49 E N 0.749 120.894 120.200 -0.092 0.000 2.077 49 E HA -0.204 4.147 4.350 0.001 0.000 0.193 49 E C 2.132 178.568 176.600 -0.274 0.000 0.989 49 E CA 1.693 58.026 56.400 -0.111 0.000 0.800 49 E CB -0.412 29.296 29.700 0.013 0.000 0.746 49 E HN 0.532 nan 8.360 nan 0.000 0.452 50 A N 0.010 122.721 122.820 -0.181 0.000 1.969 50 A HA -0.052 4.269 4.320 0.001 0.000 0.218 50 A C 2.124 179.585 177.584 -0.205 0.000 1.169 50 A CA 1.129 53.069 52.037 -0.161 0.000 0.635 50 A CB -0.388 18.555 19.000 -0.095 0.000 0.810 50 A HN 0.337 nan 8.150 nan 0.000 0.445 51 L N -1.109 119.970 121.223 -0.239 0.000 2.477 51 L HA 0.102 4.442 4.340 0.001 0.000 0.220 51 L C 2.640 179.321 176.870 -0.316 0.000 1.106 51 L CA 0.402 55.099 54.840 -0.239 0.000 0.851 51 L CB -0.495 41.427 42.059 -0.228 0.000 0.994 51 L HN 0.449 nan 8.230 nan 0.000 0.462 52 G N 1.928 110.459 108.800 -0.449 0.000 2.624 52 G HA2 -0.269 3.692 3.960 0.001 0.000 0.221 52 G HA3 -0.269 3.692 3.960 0.001 0.000 0.221 52 G C -0.829 173.994 174.900 -0.128 0.000 1.169 52 G CA 1.098 45.964 45.100 -0.389 0.000 0.771 52 G HN 0.310 nan 8.290 nan 0.000 0.598 53 P HA 0.057 nan 4.420 nan 0.000 0.226 53 P C 1.593 178.881 177.300 -0.021 0.000 1.153 53 P CA 0.937 64.040 63.100 0.004 0.000 0.777 53 P CB 0.235 31.936 31.700 0.002 0.000 0.794 54 K N -0.678 119.682 120.400 -0.067 0.000 2.361 54 K HA 0.209 4.529 4.320 0.001 0.000 0.194 54 K C 1.228 177.799 176.600 -0.049 0.000 1.032 54 K CA 0.132 56.388 56.287 -0.052 0.000 1.048 54 K CB 0.131 32.603 32.500 -0.046 0.000 0.842 54 K HN 0.334 nan 8.250 nan 0.000 0.526 55 I N -3.572 116.953 120.570 -0.074 0.000 2.863 55 I HA 0.305 4.476 4.170 0.001 0.000 0.311 55 I C 0.923 177.037 176.117 -0.006 0.000 1.026 55 I CA -0.907 60.346 61.300 -0.078 0.000 1.077 55 I CB 2.103 39.982 38.000 -0.202 0.000 1.262 55 I HN -0.196 nan 8.210 nan 0.000 0.461 56 C N 3.545 122.843 119.300 -0.004 0.000 3.097 56 C HA 0.551 5.011 4.460 0.001 0.000 0.335 56 C C -0.010 175.025 174.990 0.076 0.000 1.283 56 C CA 0.021 59.060 59.018 0.035 0.000 1.778 56 C CB -0.295 27.423 27.740 -0.037 0.000 2.365 56 C HN 0.727 nan 8.230 nan 0.000 0.627 57 L N 1.058 122.298 121.223 0.030 0.000 2.472 57 L HA 0.718 5.058 4.340 0.001 0.000 0.260 57 L C -1.386 175.477 176.870 -0.011 0.000 0.963 57 L CA -0.493 54.391 54.840 0.073 0.000 0.829 57 L CB 1.865 43.960 42.059 0.059 0.000 1.348 57 L HN 0.095 nan 8.230 nan 0.000 0.408 58 L N 3.867 125.115 121.223 0.042 0.000 2.325 58 L HA 0.610 4.950 4.340 0.001 0.000 0.281 58 L C -0.784 176.119 176.870 0.055 0.000 1.004 58 L CA -0.277 54.525 54.840 -0.064 0.000 0.823 58 L CB 1.219 43.183 42.059 -0.158 0.000 1.236 58 L HN 0.708 nan 8.230 nan 0.000 0.415 59 K N 3.353 123.733 120.400 -0.033 0.000 2.253 59 K HA 0.541 4.861 4.320 0.001 0.000 0.277 59 K C -0.368 176.129 176.600 -0.171 0.000 1.053 59 K CA -0.289 55.886 56.287 -0.187 0.000 0.892 59 K CB 0.761 33.037 32.500 -0.372 0.000 1.102 59 K HN 0.771 nan 8.250 nan 0.000 0.469 60 T N 1.226 115.684 114.554 -0.159 0.000 2.902 60 T HA 0.338 4.688 4.350 0.001 0.000 0.280 60 T C -0.366 174.139 174.700 -0.326 0.000 0.992 60 T CA -0.671 61.394 62.100 -0.058 0.000 1.015 60 T CB 0.866 69.813 68.868 0.132 0.000 1.044 60 T HN 0.664 nan 8.240 nan 0.000 0.520 61 H N 0.532 119.556 119.070 -0.078 0.000 2.429 61 H HA 0.342 4.898 4.556 0.001 0.000 0.231 61 H C 1.225 176.467 175.328 -0.142 0.000 1.416 61 H CA -0.539 55.433 56.048 -0.127 0.000 1.443 61 H CB 0.314 30.007 29.762 -0.115 0.000 1.591 61 H HN 0.535 nan 8.280 nan 0.000 0.507 62 V N -1.855 117.977 119.914 -0.138 0.000 2.469 62 V HA -0.214 3.907 4.120 0.001 0.000 0.251 62 V C 1.605 177.427 176.094 -0.454 0.000 1.064 62 V CA 1.808 63.917 62.300 -0.319 0.000 1.066 62 V CB 0.127 31.555 31.823 -0.659 0.000 0.667 62 V HN 0.446 nan 8.190 nan 0.000 0.461 63 D N 1.460 121.586 120.400 -0.457 0.000 2.265 63 D HA -0.109 4.531 4.640 0.001 0.000 0.208 63 D C 1.905 178.161 176.300 -0.072 0.000 0.977 63 D CA 2.183 56.008 54.000 -0.292 0.000 0.871 63 D CB -0.099 40.579 40.800 -0.204 0.000 0.925 63 D HN 0.808 nan 8.370 nan 0.000 0.485 64 I N -2.452 118.094 120.570 -0.040 0.000 3.956 64 I HA 0.139 4.309 4.170 0.001 0.000 0.333 64 I C 0.501 176.639 176.117 0.035 0.000 1.302 64 I CA -0.253 61.050 61.300 0.005 0.000 1.122 64 I CB 0.031 38.026 38.000 -0.008 0.000 1.013 64 I HN -0.249 nan 8.210 nan 0.000 0.405 65 L N 2.543 123.802 121.223 0.061 0.000 2.453 65 L HA 0.091 4.431 4.340 0.001 0.000 0.272 65 L C 1.774 178.720 176.870 0.127 0.000 1.182 65 L CA 0.196 55.101 54.840 0.108 0.000 0.858 65 L CB 1.357 43.534 42.059 0.196 0.000 1.120 65 L HN 0.369 nan 8.230 nan 0.000 0.474 66 T N -3.070 111.540 114.554 0.094 0.000 3.067 66 T HA -0.010 4.340 4.350 0.001 0.000 0.257 66 T C 0.466 175.222 174.700 0.094 0.000 1.105 66 T CA 0.421 62.571 62.100 0.083 0.000 1.104 66 T CB -0.111 68.787 68.868 0.050 0.000 0.925 66 T HN 0.700 nan 8.240 nan 0.000 0.498 67 D N 0.173 120.635 120.400 0.104 0.000 2.945 67 D HA 0.224 4.865 4.640 0.001 0.000 0.366 67 D C -0.501 175.859 176.300 0.099 0.000 1.352 67 D CA -1.031 53.018 54.000 0.081 0.000 0.810 67 D CB -1.137 39.680 40.800 0.028 0.000 1.170 67 D HN 0.367 nan 8.370 nan 0.000 0.461 68 F N 2.365 122.348 119.950 0.055 0.000 2.471 68 F HA 0.457 4.984 4.527 0.001 0.000 0.353 68 F C 0.144 175.959 175.800 0.024 0.000 1.113 68 F CA 0.256 58.296 58.000 0.066 0.000 1.262 68 F CB 0.838 39.970 39.000 0.220 0.000 1.146 68 F HN 0.158 nan 8.300 nan 0.000 0.578 69 S N 6.278 121.361 115.700 -1.029 0.000 2.543 69 S HA 0.270 4.741 4.470 0.001 0.000 0.274 69 S C 0.080 174.154 174.600 -0.876 0.000 1.149 69 S CA -1.047 56.743 58.200 -0.683 0.000 0.866 69 S CB 1.314 64.340 63.200 -0.290 0.000 1.111 69 S HN 0.655 nan 8.310 nan 0.000 0.457 70 M N 1.427 120.739 119.600 -0.481 0.000 2.108 70 M HA -0.028 4.453 4.480 0.001 0.000 0.261 70 M C 1.804 177.945 176.300 -0.266 0.000 1.066 70 M CA 1.694 56.806 55.300 -0.314 0.000 1.107 70 M CB -1.416 31.135 32.600 -0.082 0.000 1.356 70 M HN 0.810 nan 8.290 nan 0.000 0.406 71 E N -0.649 119.424 120.200 -0.211 0.000 2.072 71 E HA -0.018 4.333 4.350 0.001 0.000 0.190 71 E C 2.100 178.597 176.600 -0.172 0.000 0.982 71 E CA 1.428 57.735 56.400 -0.155 0.000 0.803 71 E CB -0.363 29.272 29.700 -0.108 0.000 0.755 71 E HN 0.555 nan 8.360 nan 0.000 0.453 72 G N -0.074 108.599 108.800 -0.211 0.000 2.603 72 G HA2 -0.081 3.880 3.960 0.001 0.000 0.214 72 G HA3 -0.081 3.880 3.960 0.001 0.000 0.214 72 G C 1.440 176.210 174.900 -0.217 0.000 1.140 72 G CA 0.884 45.875 45.100 -0.182 0.000 0.800 72 G HN 0.189 nan 8.290 nan 0.000 0.533 73 T N 0.145 114.491 114.554 -0.347 0.000 3.156 73 T HA 0.061 4.411 4.350 0.001 0.000 0.236 73 T C 2.483 176.980 174.700 -0.338 0.000 0.978 73 T CA 0.653 62.546 62.100 -0.346 0.000 1.240 73 T CB -0.204 68.369 68.868 -0.491 0.000 0.951 73 T HN -0.048 nan 8.240 nan 0.000 0.420 74 V N 2.162 121.798 119.914 -0.464 0.000 2.295 74 V HA -0.143 3.978 4.120 0.001 0.000 0.246 74 V C 2.561 178.523 176.094 -0.220 0.000 1.049 74 V CA 1.704 63.750 62.300 -0.424 0.000 1.024 74 V CB -0.571 30.957 31.823 -0.491 0.000 0.648 74 V HN 0.275 nan 8.190 nan 0.000 0.447 75 K N 1.102 121.398 120.400 -0.172 0.000 2.001 75 K HA -0.141 4.179 4.320 0.001 0.000 0.214 75 K C 0.044 176.597 176.600 -0.079 0.000 1.050 75 K CA 2.208 58.436 56.287 -0.099 0.000 0.934 75 K CB -1.596 30.850 32.500 -0.089 0.000 0.718 75 K HN 0.434 nan 8.250 nan 0.000 0.443 76 P HA -0.153 nan 4.420 nan 0.000 0.218 76 P C 1.374 178.660 177.300 -0.022 0.000 1.149 76 P CA 0.937 64.007 63.100 -0.050 0.000 0.817 76 P CB 0.078 31.746 31.700 -0.053 0.000 0.785 77 L N 0.106 121.304 121.223 -0.042 0.000 2.056 77 L HA -0.072 4.268 4.340 0.001 0.000 0.207 77 L C 2.302 179.189 176.870 0.028 0.000 1.078 77 L CA 1.948 56.797 54.840 0.015 0.000 0.749 77 L CB -1.029 41.004 42.059 -0.044 0.000 0.901 77 L HN -0.230 nan 8.230 nan 0.000 0.433 78 K N -0.386 120.008 120.400 -0.011 0.000 2.097 78 K HA 0.013 4.333 4.320 0.001 0.000 0.205 78 K C 2.070 178.637 176.600 -0.056 0.000 1.050 78 K CA 1.238 57.519 56.287 -0.010 0.000 0.938 78 K CB -0.664 31.842 32.500 0.011 0.000 0.718 78 K HN 0.408 nan 8.250 nan 0.000 0.442 79 A N 1.328 124.120 122.820 -0.046 0.000 1.898 79 A HA -0.080 4.241 4.320 0.001 0.000 0.216 79 A C 2.328 179.867 177.584 -0.074 0.000 1.181 79 A CA 1.027 53.028 52.037 -0.060 0.000 0.620 79 A CB -0.562 18.412 19.000 -0.043 0.000 0.819 79 A HN 0.162 nan 8.150 nan 0.000 0.442 80 L N -0.633 120.587 121.223 -0.004 0.000 2.056 80 L HA -0.154 4.186 4.340 0.001 0.000 0.207 80 L C 2.949 179.736 176.870 -0.137 0.000 1.078 80 L CA 1.477 56.388 54.840 0.117 0.000 0.749 80 L CB -0.375 41.877 42.059 0.323 0.000 0.901 80 L HN 0.525 nan 8.230 nan 0.000 0.433 81 S N -0.259 115.179 115.700 -0.437 0.000 2.368 81 S HA -0.204 4.266 4.470 0.001 0.000 0.225 81 S C 2.089 176.322 174.600 -0.612 0.000 1.030 81 S CA 1.356 58.909 58.200 -1.077 0.000 0.999 81 S CB -0.067 62.811 63.200 -0.536 0.000 0.844 81 S HN 0.436 nan 8.310 nan 0.000 0.459 82 A N 1.310 123.942 122.820 -0.312 0.000 1.897 82 A HA 0.007 4.327 4.320 0.001 0.000 0.215 82 A C 2.148 179.607 177.584 -0.208 0.000 1.181 82 A CA 1.670 53.584 52.037 -0.206 0.000 0.620 82 A CB -0.701 18.217 19.000 -0.136 0.000 0.821 82 A HN 0.647 nan 8.150 nan 0.000 0.443 83 K N -1.611 118.640 120.400 -0.248 0.000 2.026 83 K HA -0.169 4.152 4.320 0.001 0.000 0.208 83 K C 1.420 177.777 176.600 -0.404 0.000 1.048 83 K CA 1.828 57.900 56.287 -0.358 0.000 0.929 83 K CB -0.295 31.907 32.500 -0.496 0.000 0.713 83 K HN 0.512 nan 8.250 nan 0.000 0.439 84 Y N 0.272 120.536 120.300 -0.060 0.000 2.482 84 Y HA 0.138 4.688 4.550 0.001 0.000 0.270 84 Y C 0.040 175.964 175.900 0.040 0.000 1.152 84 Y CA 0.072 58.203 58.100 0.052 0.000 1.292 84 Y CB 0.035 38.649 38.460 0.257 0.000 1.070 84 Y HN 0.243 nan 8.280 nan 0.000 0.528 85 N N 0.781 119.473 118.700 -0.014 0.000 2.621 85 N HA -0.207 4.533 4.740 0.001 0.000 0.269 85 N C -1.505 174.061 175.510 0.093 0.000 1.154 85 N CA 0.733 53.770 53.050 -0.021 0.000 0.696 85 N CB -1.471 37.033 38.487 0.029 0.000 0.878 85 N HN 0.341 nan 8.380 nan 0.000 0.550 86 F N -0.722 119.266 119.950 0.063 0.000 2.668 86 F HA 0.715 5.242 4.527 0.001 0.000 0.309 86 F C -0.796 175.033 175.800 0.048 0.000 1.117 86 F CA -1.339 56.687 58.000 0.043 0.000 0.951 86 F CB 0.879 39.907 39.000 0.046 0.000 1.323 86 F HN -0.065 nan 8.300 nan 0.000 0.451 87 L N 2.279 123.689 121.223 0.312 0.000 2.387 87 L HA 0.603 4.944 4.340 0.001 0.000 0.266 87 L C -0.562 176.521 176.870 0.354 0.000 1.059 87 L CA -1.161 53.808 54.840 0.215 0.000 0.801 87 L CB 1.532 43.647 42.059 0.094 0.000 1.223 87 L HN 0.606 nan 8.230 nan 0.000 0.456 88 L N 1.566 122.962 121.223 0.289 0.000 2.307 88 L HA 0.426 4.767 4.340 0.001 0.000 0.284 88 L C -1.031 176.035 176.870 0.326 0.000 1.023 88 L CA -0.310 54.744 54.840 0.357 0.000 0.810 88 L CB 1.699 44.020 42.059 0.437 0.000 1.231 88 L HN 0.340 nan 8.230 nan 0.000 0.423 89 F N 3.595 123.609 119.950 0.107 0.000 2.500 89 F HA 0.413 4.940 4.527 0.001 0.000 0.349 89 F C -0.150 175.646 175.800 -0.006 0.000 1.127 89 F CA -1.418 56.589 58.000 0.012 0.000 0.998 89 F CB 1.274 40.256 39.000 -0.030 0.000 1.237 89 F HN 0.421 nan 8.300 nan 0.000 0.439 90 E N 3.488 123.787 120.200 0.165 0.000 2.313 90 E HA 0.129 4.480 4.350 0.001 0.000 0.276 90 E C 0.473 176.864 176.600 -0.349 0.000 1.031 90 E CA 0.260 56.603 56.400 -0.094 0.000 0.857 90 E CB 1.225 30.868 29.700 -0.095 0.000 1.040 90 E HN 0.716 nan 8.360 nan 0.000 0.408 91 D N 2.921 122.963 120.400 -0.597 0.000 2.178 91 D HA -0.145 4.495 4.640 0.001 0.000 0.202 91 D C 0.178 176.246 176.300 -0.387 0.000 0.974 91 D CA 0.475 54.083 54.000 -0.652 0.000 0.841 91 D CB 0.112 40.406 40.800 -0.842 0.000 0.953 91 D HN 0.315 nan 8.370 nan 0.000 0.478 92 R N 1.236 121.508 120.500 -0.380 0.000 2.695 92 R HA -0.138 4.203 4.340 0.001 0.000 0.304 92 R C -0.713 175.253 176.300 -0.558 0.000 0.836 92 R CA 0.599 56.401 56.100 -0.497 0.000 1.135 92 R CB -0.289 29.591 30.300 -0.699 0.000 0.882 92 R HN 0.061 nan 8.270 nan 0.000 0.413 93 K N 6.143 126.311 120.400 -0.385 0.000 2.184 93 K HA 0.106 4.427 4.320 0.001 0.000 0.259 93 K C -0.583 175.911 176.600 -0.177 0.000 1.119 93 K CA -0.307 55.815 56.287 -0.275 0.000 0.991 93 K CB 0.205 32.593 32.500 -0.188 0.000 1.522 93 K HN 0.336 nan 8.250 nan 0.000 0.405 94 F N 1.447 121.391 119.950 -0.010 0.000 2.607 94 F HA -0.048 4.480 4.527 0.001 0.000 0.374 94 F C 1.189 177.056 175.800 0.112 0.000 1.104 94 F CA 0.279 58.297 58.000 0.030 0.000 1.296 94 F CB 0.579 39.557 39.000 -0.035 0.000 1.085 94 F HN 0.487 nan 8.300 nan 0.000 0.584 95 A N 2.471 125.468 122.820 0.295 0.000 3.165 95 A HA 0.370 4.691 4.320 0.001 0.000 0.212 95 A C -0.654 177.023 177.584 0.155 0.000 0.935 95 A CA -0.343 51.834 52.037 0.233 0.000 1.100 95 A CB -0.152 18.969 19.000 0.203 0.000 1.260 95 A HN 0.663 nan 8.150 nan 0.000 0.532 96 D N -0.337 120.154 120.400 0.152 0.000 2.825 96 D HA 0.648 5.289 4.640 0.001 0.000 0.327 96 D C -0.835 175.511 176.300 0.076 0.000 1.277 96 D CA 0.042 54.103 54.000 0.103 0.000 0.950 96 D CB 2.117 42.980 40.800 0.106 0.000 1.438 96 D HN 0.481 nan 8.370 nan 0.000 0.526 97 I N -3.275 117.327 120.570 0.053 0.000 3.343 97 I HA 0.805 4.976 4.170 0.001 0.000 0.315 97 I C 0.930 177.061 176.117 0.023 0.000 1.153 97 I CA -0.390 60.928 61.300 0.030 0.000 0.952 97 I CB 1.352 39.368 38.000 0.026 0.000 1.287 97 I HN 0.603 nan 8.210 nan 0.000 0.472 98 G N 1.719 110.525 108.800 0.010 0.000 2.578 98 G HA2 -0.387 3.574 3.960 0.001 0.000 0.284 98 G HA3 -0.387 3.574 3.960 0.001 0.000 0.284 98 G C 0.533 175.440 174.900 0.012 0.000 1.283 98 G CA 0.935 46.040 45.100 0.008 0.000 0.944 98 G HN 1.149 nan 8.290 nan 0.000 0.558 99 N N -0.818 117.891 118.700 0.015 0.000 2.192 99 N HA -0.161 4.579 4.740 0.001 0.000 0.188 99 N C 2.279 177.809 175.510 0.033 0.000 1.013 99 N CA 2.066 55.128 53.050 0.019 0.000 0.863 99 N CB -0.174 38.323 38.487 0.018 0.000 0.990 99 N HN 0.610 nan 8.380 nan 0.000 0.430 100 T N 0.017 114.595 114.554 0.039 0.000 2.668 100 T HA -0.102 4.248 4.350 0.001 0.000 0.262 100 T C 1.867 176.613 174.700 0.077 0.000 1.045 100 T CA 0.890 63.025 62.100 0.058 0.000 1.152 100 T CB -0.439 68.465 68.868 0.060 0.000 0.864 100 T HN 0.057 nan 8.240 nan 0.000 0.419 101 V N 1.235 121.188 119.914 0.064 0.000 2.515 101 V HA -0.138 3.983 4.120 0.001 0.000 0.250 101 V C 2.299 178.397 176.094 0.008 0.000 1.058 101 V CA 1.682 64.015 62.300 0.055 0.000 1.064 101 V CB -0.403 31.427 31.823 0.012 0.000 0.675 101 V HN 0.451 nan 8.190 nan 0.000 0.461 102 K N -0.423 119.989 120.400 0.020 0.000 2.026 102 K HA -0.093 4.227 4.320 0.001 0.000 0.208 102 K C 2.005 178.648 176.600 0.072 0.000 1.048 102 K CA 1.546 57.858 56.287 0.043 0.000 0.929 102 K CB -0.243 32.271 32.500 0.023 0.000 0.713 102 K HN 0.389 nan 8.250 nan 0.000 0.439 103 L N 0.981 122.244 121.223 0.067 0.000 2.217 103 L HA -0.150 4.190 4.340 0.001 0.000 0.211 103 L C 2.280 179.223 176.870 0.122 0.000 1.107 103 L CA 0.975 55.859 54.840 0.073 0.000 0.783 103 L CB -0.226 41.868 42.059 0.059 0.000 0.919 103 L HN 0.247 nan 8.230 nan 0.000 0.442 104 Q N -1.312 118.592 119.800 0.173 0.000 2.230 104 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 104 Q C 1.828 178.079 176.000 0.418 0.000 0.963 104 Q CA 1.339 57.315 55.803 0.288 0.000 0.866 104 Q CB 0.004 28.962 28.738 0.366 0.000 0.931 104 Q HN 0.461 nan 8.270 nan 0.000 0.452 105 Y N 0.227 120.567 120.300 0.067 0.000 2.347 105 Y HA -0.041 4.509 4.550 0.001 0.000 0.294 105 Y C 2.305 178.199 175.900 -0.010 0.000 1.117 105 Y CA 1.157 59.214 58.100 -0.071 0.000 1.184 105 Y CB -0.026 38.134 38.460 -0.501 0.000 1.047 105 Y HN 0.084 nan 8.280 nan 0.000 0.546 106 S N -0.265 115.395 115.700 -0.066 0.000 2.456 106 S HA 0.425 4.896 4.470 0.001 0.000 0.224 106 S C 1.254 175.835 174.600 -0.033 0.000 1.035 106 S CA 0.195 58.302 58.200 -0.155 0.000 0.940 106 S CB -0.330 62.805 63.200 -0.109 0.000 0.799 106 S HN 0.392 nan 8.310 nan 0.000 0.508 107 A N 1.267 124.109 122.820 0.037 0.000 3.792 107 A HA 0.837 5.158 4.320 0.001 0.000 0.176 107 A C 1.215 178.851 177.584 0.088 0.000 1.354 107 A CA -0.083 51.988 52.037 0.056 0.000 1.480 107 A CB -0.741 18.286 19.000 0.044 0.000 1.585 107 A HN 1.659 nan 8.150 nan 0.000 0.640 108 G N -2.320 106.518 108.800 0.065 0.000 2.645 108 G HA2 -0.071 3.890 3.960 0.001 0.000 0.246 108 G HA3 -0.071 3.890 3.960 0.001 0.000 0.246 108 G C 0.601 175.495 174.900 -0.009 0.000 1.322 108 G CA 0.284 45.408 45.100 0.041 0.000 0.898 108 G HN 1.391 nan 8.290 nan 0.000 0.573 109 V N -0.163 119.659 119.914 -0.154 0.000 3.174 109 V HA 0.078 4.198 4.120 0.001 0.000 0.254 109 V C 2.214 178.251 176.094 -0.095 0.000 1.120 109 V CA 2.246 64.436 62.300 -0.184 0.000 1.114 109 V CB -0.544 31.074 31.823 -0.341 0.000 0.756 109 V HN 0.582 nan 8.190 nan 0.000 0.467 110 Y N 0.333 120.693 120.300 0.099 0.000 2.395 110 Y HA 0.147 4.698 4.550 0.001 0.000 0.293 110 Y C 1.463 177.595 175.900 0.386 0.000 1.123 110 Y CA -0.373 57.783 58.100 0.093 0.000 1.227 110 Y CB -0.359 38.035 38.460 -0.110 0.000 1.012 110 Y HN 0.147 nan 8.280 nan 0.000 0.552 111 R N 0.427 121.132 120.500 0.341 0.000 3.225 111 R HA -0.259 4.082 4.340 0.001 0.000 0.245 111 R C 0.885 177.277 176.300 0.154 0.000 0.928 111 R CA 0.698 56.931 56.100 0.223 0.000 0.632 111 R CB -2.473 27.962 30.300 0.225 0.000 1.038 111 R HN 0.476 nan 8.270 nan 0.000 0.461 112 I N 0.234 120.831 120.570 0.045 0.000 2.145 112 I HA -0.374 3.796 4.170 0.001 0.000 0.244 112 I C 2.597 178.259 176.117 -0.759 0.000 1.075 112 I CA 2.097 63.126 61.300 -0.451 0.000 1.332 112 I CB -0.355 37.607 38.000 -0.063 0.000 1.033 112 I HN 0.547 nan 8.210 nan 0.000 0.410 113 A N 0.104 122.505 122.820 -0.699 0.000 2.070 113 A HA -0.207 4.114 4.320 0.001 0.000 0.220 113 A C 2.118 179.455 177.584 -0.411 0.000 1.159 113 A CA 1.537 53.053 52.037 -0.869 0.000 0.656 113 A CB -0.578 17.585 19.000 -1.394 0.000 0.800 113 A HN 0.529 nan 8.150 nan 0.000 0.453 114 E N -1.150 118.896 120.200 -0.256 0.000 2.347 114 E HA -0.102 4.249 4.350 0.001 0.000 0.196 114 E C 1.420 178.100 176.600 0.133 0.000 1.008 114 E CA 1.026 57.422 56.400 -0.008 0.000 0.852 114 E CB -0.087 29.703 29.700 0.149 0.000 0.783 114 E HN 1.081 nan 8.360 nan 0.000 0.505 115 W N -1.330 120.001 121.300 0.052 0.000 2.340 115 W HA 0.487 5.148 4.660 0.001 0.000 0.250 115 W C 0.037 176.617 176.519 0.101 0.000 0.952 115 W CA -0.321 57.071 57.345 0.077 0.000 1.219 115 W CB 0.032 29.554 29.460 0.103 0.000 0.921 115 W HN -0.181 nan 8.180 nan 0.000 0.603 116 A N 3.017 125.600 122.820 -0.395 0.000 2.310 116 A HA 0.229 4.549 4.320 0.001 0.000 0.300 116 A C 1.046 178.625 177.584 -0.007 0.000 1.269 116 A CA 0.059 51.976 52.037 -0.201 0.000 0.909 116 A CB 0.215 18.920 19.000 -0.491 0.000 1.144 116 A HN 0.160 nan 8.150 nan 0.000 0.540 117 D N 1.865 122.312 120.400 0.079 0.000 2.117 117 D HA -0.073 4.568 4.640 0.001 0.000 0.197 117 D C 0.388 176.689 176.300 0.001 0.000 0.987 117 D CA 1.633 55.663 54.000 0.049 0.000 0.829 117 D CB 0.180 41.011 40.800 0.050 0.000 0.961 117 D HN 0.600 nan 8.370 nan 0.000 0.460 118 I N -0.019 120.547 120.570 -0.006 0.000 2.608 118 I HA 0.184 4.354 4.170 0.001 0.000 0.295 118 I C -0.059 176.059 176.117 0.002 0.000 1.049 118 I CA -0.475 60.742 61.300 -0.137 0.000 1.063 118 I CB 2.487 40.268 38.000 -0.365 0.000 1.248 118 I HN -0.158 nan 8.210 nan 0.000 0.424 119 T N 0.683 115.188 114.554 -0.082 0.000 2.838 119 T HA 0.664 5.014 4.350 0.001 0.000 0.292 119 T C -1.059 173.651 174.700 0.017 0.000 1.113 119 T CA -0.998 61.181 62.100 0.131 0.000 1.008 119 T CB 2.012 70.961 68.868 0.135 0.000 1.259 119 T HN 0.622 nan 8.240 nan 0.000 0.520 120 N N -0.592 118.219 118.700 0.185 0.000 2.321 120 N HA 0.760 5.501 4.740 0.001 0.000 0.290 120 N C -1.508 174.041 175.510 0.065 0.000 1.212 120 N CA -1.031 52.053 53.050 0.057 0.000 0.767 120 N CB 1.867 40.432 38.487 0.129 0.000 1.494 120 N HN 1.145 nan 8.380 nan 0.000 0.479 121 A N -0.092 122.718 122.820 -0.016 0.000 2.539 121 A HA 0.535 4.855 4.320 0.001 0.000 0.296 121 A C -1.315 176.251 177.584 -0.031 0.000 1.073 121 A CA -0.735 51.312 52.037 0.017 0.000 0.700 121 A CB 0.961 19.999 19.000 0.063 0.000 1.296 121 A HN 0.743 nan 8.150 nan 0.000 0.405 122 H N 0.520 119.654 119.070 0.106 0.000 2.582 122 H HA 0.294 4.851 4.556 0.001 0.000 0.345 122 H C 1.424 176.815 175.328 0.105 0.000 1.104 122 H CA 1.032 57.158 56.048 0.131 0.000 1.390 122 H CB 1.659 31.502 29.762 0.134 0.000 1.461 122 H HN 0.845 nan 8.280 nan 0.000 0.551 123 G N 2.222 111.151 108.800 0.215 0.000 2.712 123 G HA2 -0.124 3.836 3.960 0.001 0.000 0.212 123 G HA3 -0.124 3.836 3.960 0.001 0.000 0.212 123 G C 1.632 176.537 174.900 0.009 0.000 1.142 123 G CA 0.301 45.414 45.100 0.022 0.000 0.789 123 G HN 0.505 nan 8.290 nan 0.000 0.535 124 V N 1.806 121.826 119.914 0.178 0.000 2.370 124 V HA -0.239 3.881 4.120 0.001 0.000 0.252 124 V C 2.939 179.089 176.094 0.094 0.000 1.068 124 V CA 2.458 64.878 62.300 0.200 0.000 1.061 124 V CB -0.177 31.816 31.823 0.283 0.000 0.656 124 V HN 0.383 nan 8.190 nan 0.000 0.455 125 V N -1.200 118.767 119.914 0.088 0.000 3.510 125 V HA 0.540 4.660 4.120 0.001 0.000 0.270 125 V C 1.057 177.172 176.094 0.035 0.000 1.201 125 V CA 0.607 62.943 62.300 0.060 0.000 1.166 125 V CB -1.427 30.438 31.823 0.070 0.000 0.825 125 V HN 1.278 nan 8.190 nan 0.000 0.484 126 G N 0.739 109.549 108.800 0.018 0.000 2.710 126 G HA2 -0.122 3.839 3.960 0.001 0.000 0.668 126 G HA3 -0.122 3.839 3.960 0.001 0.000 0.668 126 G C -1.329 173.574 174.900 0.005 0.000 1.320 126 G CA -0.196 44.904 45.100 0.001 0.000 0.860 126 G HN 0.293 nan 8.290 nan 0.000 0.538 127 P HA -0.077 nan 4.420 nan 0.000 0.223 127 P C 1.879 179.187 177.300 0.015 0.000 1.144 127 P CA 1.901 65.007 63.100 0.010 0.000 0.783 127 P CB -0.370 31.338 31.700 0.012 0.000 0.771 128 G N 0.592 109.400 108.800 0.013 0.000 2.462 128 G HA2 -0.252 3.708 3.960 0.001 0.000 0.220 128 G HA3 -0.252 3.708 3.960 0.001 0.000 0.220 128 G C 1.523 176.428 174.900 0.008 0.000 1.121 128 G CA 0.241 45.347 45.100 0.010 0.000 0.758 128 G HN 0.335 nan 8.290 nan 0.000 0.559 129 I N 0.148 120.729 120.570 0.017 0.000 2.394 129 I HA -0.105 4.065 4.170 0.001 0.000 0.251 129 I C 2.575 178.695 176.117 0.005 0.000 1.136 129 I CA 0.635 61.942 61.300 0.012 0.000 1.425 129 I CB 0.141 38.165 38.000 0.039 0.000 1.079 129 I HN 0.070 nan 8.210 nan 0.000 0.425 130 V N 0.829 120.764 119.914 0.035 0.000 2.270 130 V HA -0.248 3.873 4.120 0.001 0.000 0.245 130 V C 2.682 178.810 176.094 0.057 0.000 1.043 130 V CA 2.021 64.381 62.300 0.100 0.000 1.014 130 V CB -0.970 30.915 31.823 0.103 0.000 0.645 130 V HN 0.655 nan 8.190 nan 0.000 0.447 131 S N 1.003 116.705 115.700 0.004 0.000 2.382 131 S HA -0.110 4.361 4.470 0.001 0.000 0.228 131 S C 2.064 176.612 174.600 -0.087 0.000 1.027 131 S CA 1.509 59.679 58.200 -0.050 0.000 0.991 131 S CB -0.945 62.239 63.200 -0.027 0.000 0.823 131 S HN 0.551 nan 8.310 nan 0.000 0.469 132 G N 1.944 110.708 108.800 -0.060 0.000 2.414 132 G HA2 0.016 3.977 3.960 0.001 0.000 0.215 132 G HA3 0.016 3.977 3.960 0.001 0.000 0.215 132 G C 1.481 176.321 174.900 -0.099 0.000 1.188 132 G CA 0.818 45.879 45.100 -0.066 0.000 0.783 132 G HN 0.497 nan 8.290 nan 0.000 0.537 133 L N 0.303 121.448 121.223 -0.129 0.000 2.083 133 L HA -0.040 4.301 4.340 0.001 0.000 0.209 133 L C 2.806 179.539 176.870 -0.229 0.000 1.083 133 L CA 1.454 56.177 54.840 -0.195 0.000 0.752 133 L CB -0.343 41.543 42.059 -0.288 0.000 0.899 133 L HN 0.238 nan 8.230 nan 0.000 0.433 134 K N 0.405 120.468 120.400 -0.561 0.000 2.032 134 K HA -0.299 4.022 4.320 0.001 0.000 0.209 134 K C 2.194 178.486 176.600 -0.512 0.000 1.048 134 K CA 2.021 57.597 56.287 -1.185 0.000 0.927 134 K CB -0.125 31.801 32.500 -0.957 0.000 0.712 134 K HN 0.281 nan 8.250 nan 0.000 0.441 135 Q N -0.181 119.453 119.800 -0.277 0.000 2.124 135 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 135 Q C 1.868 177.812 176.000 -0.092 0.000 0.977 135 Q CA 1.458 57.168 55.803 -0.154 0.000 0.850 135 Q CB -0.162 28.515 28.738 -0.102 0.000 0.901 135 Q HN 0.448 nan 8.270 nan 0.000 0.429 136 A N 0.790 123.585 122.820 -0.042 0.000 1.902 136 A HA -0.107 4.213 4.320 0.001 0.000 0.217 136 A C 2.304 179.890 177.584 0.003 0.000 1.181 136 A CA 1.603 53.651 52.037 0.019 0.000 0.623 136 A CB -1.014 18.073 19.000 0.144 0.000 0.818 136 A HN 0.564 nan 8.150 nan 0.000 0.443 137 A N 0.121 122.988 122.820 0.078 0.000 1.883 137 A HA -0.219 4.101 4.320 0.001 0.000 0.217 137 A C 1.905 179.476 177.584 -0.022 0.000 1.186 137 A CA 1.761 53.839 52.037 0.068 0.000 0.624 137 A CB -0.616 18.483 19.000 0.165 0.000 0.822 137 A HN 0.663 nan 8.150 nan 0.000 0.444 138 E N -0.240 119.922 120.200 -0.064 0.000 2.110 138 E HA -0.197 4.153 4.350 0.001 0.000 0.193 138 E C 1.926 178.500 176.600 -0.042 0.000 0.988 138 E CA 1.358 57.724 56.400 -0.055 0.000 0.804 138 E CB -0.218 29.435 29.700 -0.078 0.000 0.745 138 E HN 0.773 nan 8.360 nan 0.000 0.458 139 E N 0.514 120.686 120.200 -0.046 0.000 2.152 139 E HA -0.094 4.256 4.350 0.001 0.000 0.192 139 E C 2.153 178.728 176.600 -0.040 0.000 0.983 139 E CA 0.730 57.107 56.400 -0.038 0.000 0.818 139 E CB 0.194 29.872 29.700 -0.037 0.000 0.758 139 E HN 0.063 nan 8.360 nan 0.000 0.467 140 V N 0.287 120.166 119.914 -0.058 0.000 2.346 140 V HA -0.054 4.066 4.120 0.001 0.000 0.244 140 V C 1.256 177.323 176.094 -0.044 0.000 1.037 140 V CA 1.391 63.649 62.300 -0.069 0.000 1.029 140 V CB 0.361 32.100 31.823 -0.140 0.000 0.663 140 V HN 0.197 nan 8.190 nan 0.000 0.454 141 T N -1.345 113.188 114.554 -0.035 0.000 2.868 141 T HA 0.323 4.673 4.350 0.001 0.000 0.306 141 T C 0.480 175.179 174.700 -0.002 0.000 1.224 141 T CA -0.280 61.812 62.100 -0.013 0.000 1.012 141 T CB 2.080 70.943 68.868 -0.008 0.000 1.221 141 T HN 0.360 nan 8.240 nan 0.000 0.499 142 K N 0.999 121.402 120.400 0.005 0.000 2.243 142 K HA 0.202 4.522 4.320 0.001 0.000 0.201 142 K C 0.299 176.910 176.600 0.018 0.000 1.051 142 K CA 0.223 56.516 56.287 0.009 0.000 0.970 142 K CB 0.093 32.598 32.500 0.008 0.000 0.755 142 K HN 0.370 nan 8.250 nan 0.000 0.465 143 E N 3.341 123.554 120.200 0.022 0.000 2.442 143 E HA 0.067 4.417 4.350 0.001 0.000 0.262 143 E C -2.097 174.529 176.600 0.044 0.000 1.004 143 E CA -2.077 54.341 56.400 0.031 0.000 0.928 143 E CB 0.005 29.725 29.700 0.034 0.000 0.937 143 E HN 0.269 nan 8.360 nan 0.000 0.446 144 P HA 0.113 nan 4.420 nan 0.000 0.269 144 P C -0.212 177.139 177.300 0.086 0.000 1.209 144 P CA -0.010 63.131 63.100 0.068 0.000 0.776 144 P CB 0.845 32.579 31.700 0.056 0.000 0.876 145 R N 0.598 121.184 120.500 0.144 0.000 2.771 145 R HA 0.750 5.090 4.340 0.001 0.000 0.274 145 R C -0.042 176.343 176.300 0.141 0.000 0.987 145 R CA -0.663 55.544 56.100 0.180 0.000 0.908 145 R CB 2.592 33.081 30.300 0.316 0.000 1.213 145 R HN 0.739 nan 8.270 nan 0.000 0.468 146 G N 0.739 109.480 108.800 -0.099 0.000 2.619 146 G HA2 0.615 4.575 3.960 0.001 0.000 0.296 146 G HA3 0.615 4.575 3.960 0.001 0.000 0.296 146 G C -1.915 172.578 174.900 -0.678 0.000 1.334 146 G CA -0.396 44.460 45.100 -0.406 0.000 0.934 146 G HN 0.316 nan 8.290 nan 0.000 0.476 147 L N 0.289 120.973 121.223 -0.898 0.000 2.408 147 L HA 0.759 5.099 4.340 0.001 0.000 0.268 147 L C -1.102 175.455 176.870 -0.521 0.000 0.986 147 L CA -0.757 53.635 54.840 -0.747 0.000 0.820 147 L CB 1.869 43.345 42.059 -0.973 0.000 1.303 147 L HN 0.444 nan 8.230 nan 0.000 0.411 148 L N 5.012 125.984 121.223 -0.418 0.000 2.329 148 L HA 0.563 4.904 4.340 0.001 0.000 0.279 148 L C -0.492 176.240 176.870 -0.229 0.000 1.014 148 L CA -0.710 53.910 54.840 -0.366 0.000 0.814 148 L CB 1.826 43.664 42.059 -0.369 0.000 1.257 148 L HN 0.526 nan 8.230 nan 0.000 0.424 149 M N 3.763 123.249 119.600 -0.189 0.000 2.264 149 M HA 0.336 4.816 4.480 0.001 0.000 0.352 149 M C -0.283 176.082 176.300 0.108 0.000 1.173 149 M CA -0.533 54.763 55.300 -0.008 0.000 1.075 149 M CB 1.405 34.050 32.600 0.076 0.000 1.621 149 M HN 0.419 nan 8.290 nan 0.000 0.457 150 L N 2.857 124.115 121.223 0.058 0.000 2.395 150 L HA 0.186 4.527 4.340 0.001 0.000 0.268 150 L C 1.400 178.360 176.870 0.150 0.000 1.223 150 L CA -0.324 54.558 54.840 0.070 0.000 1.093 150 L CB -0.212 41.812 42.059 -0.058 0.000 1.349 150 L HN 0.924 nan 8.230 nan 0.000 0.427 151 A N 2.550 125.430 122.820 0.099 0.000 1.929 151 A HA 0.005 4.326 4.320 0.001 0.000 0.216 151 A C 0.813 178.426 177.584 0.048 0.000 1.176 151 A CA 0.947 52.976 52.037 -0.014 0.000 0.628 151 A CB 0.091 18.869 19.000 -0.369 0.000 0.816 151 A HN 0.605 nan 8.150 nan 0.000 0.444 152 E N -0.228 119.995 120.200 0.038 0.000 2.283 152 E HA 0.505 4.856 4.350 0.001 0.000 0.258 152 E C -1.499 175.131 176.600 0.049 0.000 0.893 152 E CA -0.363 56.060 56.400 0.038 0.000 0.798 152 E CB 1.639 31.343 29.700 0.006 0.000 1.242 152 E HN 0.325 nan 8.360 nan 0.000 0.414 153 L N 1.370 122.620 121.223 0.044 0.000 2.421 153 L HA 0.284 4.624 4.340 0.001 0.000 0.263 153 L C 1.260 178.149 176.870 0.032 0.000 1.122 153 L CA -0.165 54.701 54.840 0.044 0.000 0.804 153 L CB 1.118 43.200 42.059 0.038 0.000 1.150 153 L HN 0.572 nan 8.230 nan 0.000 0.457 154 S N -1.684 114.041 115.700 0.041 0.000 2.559 154 S HA 0.078 4.548 4.470 0.001 0.000 0.226 154 S C 0.517 175.137 174.600 0.034 0.000 1.000 154 S CA -0.747 57.479 58.200 0.043 0.000 0.948 154 S CB -0.430 62.811 63.200 0.069 0.000 0.870 154 S HN 0.704 nan 8.310 nan 0.000 0.497 155 C N 1.937 121.252 119.300 0.026 0.000 2.657 155 C HA 0.554 5.014 4.460 0.001 0.000 0.404 155 C C 0.671 175.659 174.990 -0.002 0.000 1.291 155 C CA -1.322 57.705 59.018 0.015 0.000 2.218 155 C CB -0.529 27.219 27.740 0.013 0.000 2.687 155 C HN 0.543 nan 8.230 nan 0.000 0.634 156 K N 1.525 121.921 120.400 -0.007 0.000 2.466 156 K HA 0.327 4.648 4.320 0.001 0.000 0.278 156 K C 1.355 177.940 176.600 -0.024 0.000 1.048 156 K CA 1.330 57.607 56.287 -0.017 0.000 1.088 156 K CB -0.361 32.128 32.500 -0.018 0.000 0.884 156 K HN 1.595 nan 8.250 nan 0.000 0.478 157 G N 2.906 111.689 108.800 -0.028 0.000 2.160 157 G HA2 -0.311 3.649 3.960 0.001 0.000 0.251 157 G HA3 -0.311 3.649 3.960 0.001 0.000 0.251 157 G C 0.036 174.906 174.900 -0.051 0.000 1.008 157 G CA 0.524 45.602 45.100 -0.036 0.000 0.724 157 G HN 0.812 nan 8.290 nan 0.000 0.514 158 S N -0.939 114.729 115.700 -0.054 0.000 2.584 158 S HA 0.526 4.996 4.470 0.001 0.000 0.270 158 S C 1.173 175.703 174.600 -0.116 0.000 1.346 158 S CA -0.098 58.051 58.200 -0.085 0.000 1.018 158 S CB 1.217 64.376 63.200 -0.068 0.000 0.899 158 S HN 0.623 nan 8.310 nan 0.000 0.542 159 L N 0.770 121.877 121.223 -0.193 0.000 2.741 159 L HA 0.312 4.652 4.340 0.001 0.000 0.237 159 L C 1.271 177.931 176.870 -0.350 0.000 1.178 159 L CA -0.212 54.493 54.840 -0.225 0.000 0.973 159 L CB -0.554 41.367 42.059 -0.231 0.000 1.255 159 L HN 0.866 nan 8.230 nan 0.000 0.498 160 A N 1.054 123.687 122.820 -0.311 0.000 3.077 160 A HA 0.336 4.657 4.320 0.001 0.000 0.255 160 A C 0.989 178.571 177.584 -0.002 0.000 1.728 160 A CA -0.136 51.764 52.037 -0.229 0.000 1.383 160 A CB -0.870 18.078 19.000 -0.087 0.000 1.097 160 A HN 0.398 nan 8.150 nan 0.000 0.634 161 T N -3.225 111.340 114.554 0.018 0.000 2.888 161 T HA 0.556 4.907 4.350 0.001 0.000 0.283 161 T C 1.677 176.416 174.700 0.065 0.000 1.013 161 T CA 0.107 62.227 62.100 0.034 0.000 0.938 161 T CB 0.445 69.319 68.868 0.010 0.000 1.298 161 T HN 0.633 nan 8.240 nan 0.000 0.580 162 G N 0.648 109.467 108.800 0.031 0.000 2.833 162 G HA2 -0.314 3.646 3.960 0.001 0.000 0.226 162 G HA3 -0.314 3.646 3.960 0.001 0.000 0.226 162 G C 1.373 176.286 174.900 0.022 0.000 1.228 162 G CA 1.201 46.312 45.100 0.018 0.000 0.779 162 G HN 0.778 nan 8.290 nan 0.000 0.651 163 E N -0.455 119.766 120.200 0.035 0.000 2.150 163 E HA -0.093 4.257 4.350 0.001 0.000 0.193 163 E C 2.075 178.694 176.600 0.033 0.000 0.985 163 E CA 0.885 57.300 56.400 0.025 0.000 0.814 163 E CB -0.354 29.364 29.700 0.030 0.000 0.752 163 E HN 0.656 nan 8.360 nan 0.000 0.466 164 Y N 1.748 122.027 120.300 -0.035 0.000 2.145 164 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 164 Y C 2.402 178.266 175.900 -0.059 0.000 1.145 164 Y CA 2.125 60.204 58.100 -0.035 0.000 1.148 164 Y CB -0.346 38.099 38.460 -0.026 0.000 0.981 164 Y HN -0.046 nan 8.280 nan 0.000 0.507 165 T N 0.651 115.248 114.554 0.071 0.000 2.708 165 T HA -0.237 4.113 4.350 0.001 0.000 0.266 165 T C 1.872 176.453 174.700 -0.198 0.000 1.037 165 T CA 1.851 63.907 62.100 -0.074 0.000 1.146 165 T CB -0.312 68.523 68.868 -0.055 0.000 0.865 165 T HN 0.308 nan 8.240 nan 0.000 0.435 166 K N 0.619 120.938 120.400 -0.134 0.000 2.032 166 K HA -0.096 4.224 4.320 0.001 0.000 0.209 166 K C 2.530 179.037 176.600 -0.155 0.000 1.048 166 K CA 1.565 57.773 56.287 -0.132 0.000 0.927 166 K CB -0.607 31.851 32.500 -0.069 0.000 0.712 166 K HN 0.356 nan 8.250 nan 0.000 0.441 167 G N -0.241 108.456 108.800 -0.172 0.000 2.432 167 G HA2 -0.208 3.752 3.960 0.001 0.000 0.219 167 G HA3 -0.208 3.752 3.960 0.001 0.000 0.219 167 G C 1.371 176.130 174.900 -0.235 0.000 1.135 167 G CA 1.298 46.285 45.100 -0.188 0.000 0.767 167 G HN 0.354 nan 8.290 nan 0.000 0.550 168 T N 0.690 115.047 114.554 -0.327 0.000 2.821 168 T HA -0.070 4.281 4.350 0.001 0.000 0.267 168 T C 2.565 177.158 174.700 -0.178 0.000 1.046 168 T CA 1.035 62.971 62.100 -0.272 0.000 1.139 168 T CB -0.161 68.529 68.868 -0.297 0.000 0.871 168 T HN 0.067 nan 8.240 nan 0.000 0.454 169 V N 2.191 121.934 119.914 -0.285 0.000 2.343 169 V HA -0.184 3.937 4.120 0.001 0.000 0.247 169 V C 2.335 178.341 176.094 -0.145 0.000 1.051 169 V CA 1.735 63.847 62.300 -0.313 0.000 1.036 169 V CB -0.559 31.032 31.823 -0.386 0.000 0.654 169 V HN 0.429 nan 8.190 nan 0.000 0.451 170 D N -0.016 120.323 120.400 -0.100 0.000 2.117 170 D HA -0.128 4.512 4.640 0.001 0.000 0.197 170 D C 2.078 178.362 176.300 -0.027 0.000 0.987 170 D CA 1.315 55.291 54.000 -0.039 0.000 0.829 170 D CB -0.229 40.551 40.800 -0.033 0.000 0.961 170 D HN 0.397 nan 8.370 nan 0.000 0.460 171 I N 1.272 121.812 120.570 -0.050 0.000 2.208 171 I HA -0.297 3.873 4.170 0.001 0.000 0.245 171 I C 2.484 178.593 176.117 -0.013 0.000 1.097 171 I CA 1.128 62.411 61.300 -0.029 0.000 1.363 171 I CB -0.218 37.753 38.000 -0.048 0.000 1.051 171 I HN -0.067 nan 8.210 nan 0.000 0.413 172 A N 0.790 123.584 122.820 -0.043 0.000 1.908 172 A HA -0.257 4.064 4.320 0.001 0.000 0.218 172 A C 2.246 179.853 177.584 0.038 0.000 1.181 172 A CA 1.769 53.755 52.037 -0.085 0.000 0.627 172 A CB -0.538 18.269 19.000 -0.322 0.000 0.818 172 A HN 0.365 nan 8.150 nan 0.000 0.445 173 K N 0.578 120.987 120.400 0.015 0.000 2.360 173 K HA -0.124 4.196 4.320 0.001 0.000 0.201 173 K C 2.112 178.825 176.600 0.188 0.000 1.046 173 K CA 1.358 57.643 56.287 -0.004 0.000 0.940 173 K CB -0.229 32.254 32.500 -0.029 0.000 0.748 173 K HN 0.703 nan 8.250 nan 0.000 0.465 174 S N 0.340 116.116 115.700 0.127 0.000 2.474 174 S HA -0.116 4.354 4.470 0.001 0.000 0.235 174 S C 0.529 175.217 174.600 0.146 0.000 0.997 174 S CA 0.751 59.026 58.200 0.125 0.000 0.949 174 S CB 0.173 63.420 63.200 0.078 0.000 0.766 174 S HN 0.131 nan 8.310 nan 0.000 0.517 175 D N 0.937 121.446 120.400 0.180 0.000 2.411 175 D HA 0.151 4.791 4.640 0.001 0.000 0.239 175 D C 0.404 176.846 176.300 0.236 0.000 1.307 175 D CA -0.279 53.834 54.000 0.189 0.000 0.930 175 D CB 1.069 41.978 40.800 0.182 0.000 1.395 175 D HN 0.449 nan 8.370 nan 0.000 0.536 176 K N 0.768 121.327 120.400 0.266 0.000 2.504 176 K HA -0.005 4.315 4.320 0.001 0.000 0.195 176 K C 0.350 177.067 176.600 0.196 0.000 1.036 176 K CA 0.594 57.047 56.287 0.276 0.000 0.984 176 K CB 0.582 33.222 32.500 0.233 0.000 0.788 176 K HN -0.006 nan 8.250 nan 0.000 0.488 177 D N 0.278 120.787 120.400 0.181 0.000 2.213 177 D HA -0.049 4.591 4.640 0.001 0.000 0.205 177 D C 1.227 177.676 176.300 0.248 0.000 0.961 177 D CA 0.737 54.844 54.000 0.178 0.000 0.853 177 D CB 0.001 40.883 40.800 0.136 0.000 0.967 177 D HN 0.224 nan 8.370 nan 0.000 0.496 178 F N 1.038 121.022 119.950 0.056 0.000 2.500 178 F HA 0.140 4.668 4.527 0.001 0.000 0.285 178 F C 0.633 176.431 175.800 -0.004 0.000 1.088 178 F CA 0.122 58.133 58.000 0.017 0.000 1.432 178 F CB 0.359 39.355 39.000 -0.006 0.000 1.131 178 F HN -0.380 nan 8.300 nan 0.000 0.582 179 V N 4.682 124.589 119.914 -0.011 0.000 2.356 179 V HA 0.067 4.187 4.120 0.001 0.000 0.258 179 V C 1.348 177.414 176.094 -0.046 0.000 1.065 179 V CA 0.016 62.216 62.300 -0.166 0.000 0.935 179 V CB 0.194 31.957 31.823 -0.100 0.000 1.061 179 V HN 0.366 nan 8.190 nan 0.000 0.484 180 I N 1.806 122.286 120.570 -0.151 0.000 3.578 180 I HA 0.604 4.775 4.170 0.001 0.000 0.295 180 I C 0.857 176.962 176.117 -0.020 0.000 1.280 180 I CA 0.720 62.010 61.300 -0.018 0.000 1.347 180 I CB 0.114 38.010 38.000 -0.175 0.000 1.051 180 I HN 0.634 nan 8.210 nan 0.000 0.460 181 G N 0.793 109.392 108.800 -0.334 0.000 2.404 181 G HA2 0.340 4.301 3.960 0.001 0.000 0.253 181 G HA3 0.340 4.301 3.960 0.001 0.000 0.253 181 G C -1.655 172.648 174.900 -0.996 0.000 1.253 181 G CA -0.727 44.032 45.100 -0.569 0.000 0.917 181 G HN 0.114 nan 8.290 nan 0.000 0.480 182 F N -0.693 119.166 119.950 -0.152 0.000 2.643 182 F HA 0.707 5.234 4.527 0.001 0.000 0.314 182 F C -0.266 175.481 175.800 -0.087 0.000 1.096 182 F CA -1.081 56.822 58.000 -0.161 0.000 0.953 182 F CB 1.928 40.815 39.000 -0.188 0.000 1.345 182 F HN 0.214 nan 8.300 nan 0.000 0.468 183 I N 2.366 123.033 120.570 0.162 0.000 2.304 183 I HA 0.689 4.859 4.170 0.001 0.000 0.291 183 I C -0.020 176.165 176.117 0.113 0.000 1.018 183 I CA -0.129 61.241 61.300 0.117 0.000 1.260 183 I CB 0.247 38.311 38.000 0.107 0.000 1.390 183 I HN 0.741 nan 8.210 nan 0.000 0.475 184 A N 6.548 129.426 122.820 0.097 0.000 2.581 184 A HA 0.607 4.928 4.320 0.001 0.000 0.290 184 A C -0.179 177.441 177.584 0.059 0.000 1.119 184 A CA -0.366 51.703 52.037 0.053 0.000 0.670 184 A CB 1.633 20.637 19.000 0.006 0.000 1.280 184 A HN 0.469 nan 8.150 nan 0.000 0.425 185 Q N -0.098 119.726 119.800 0.041 0.000 2.219 185 Q HA 0.178 4.518 4.340 0.001 0.000 0.209 185 Q C 0.118 176.147 176.000 0.049 0.000 0.854 185 Q CA 0.402 56.235 55.803 0.050 0.000 0.960 185 Q CB 0.477 29.241 28.738 0.043 0.000 1.116 185 Q HN 0.718 nan 8.270 nan 0.000 0.500 186 R N -1.672 118.854 120.500 0.044 0.000 2.752 186 R HA 0.316 4.656 4.340 0.001 0.000 0.277 186 R C -1.533 174.803 176.300 0.060 0.000 1.024 186 R CA -0.799 55.331 56.100 0.050 0.000 0.866 186 R CB 0.202 30.520 30.300 0.031 0.000 1.278 186 R HN -0.159 nan 8.270 nan 0.000 0.473 187 D N 0.417 120.864 120.400 0.078 0.000 2.455 187 D HA 0.050 4.690 4.640 0.001 0.000 0.241 187 D C 0.467 176.819 176.300 0.085 0.000 1.138 187 D CA 0.134 54.201 54.000 0.112 0.000 0.877 187 D CB 0.722 41.589 40.800 0.111 0.000 1.187 187 D HN 0.445 nan 8.370 nan 0.000 0.451 188 M N 2.872 122.555 119.600 0.138 0.000 2.404 188 M HA 0.234 4.714 4.480 0.001 0.000 0.271 188 M C 1.152 177.604 176.300 0.253 0.000 1.128 188 M CA 0.149 55.484 55.300 0.058 0.000 0.982 188 M CB -0.496 31.985 32.600 -0.198 0.000 1.445 188 M HN 0.696 nan 8.290 nan 0.000 0.495 189 G N 1.304 110.263 108.800 0.265 0.000 2.566 189 G HA2 -0.206 3.755 3.960 0.001 0.000 0.280 189 G HA3 -0.206 3.755 3.960 0.001 0.000 0.280 189 G C 0.735 175.859 174.900 0.374 0.000 1.225 189 G CA 0.488 45.744 45.100 0.261 0.000 0.966 189 G HN 0.894 nan 8.290 nan 0.000 0.560 190 G N -2.096 106.875 108.800 0.285 0.000 2.241 190 G HA2 -0.294 3.666 3.960 0.001 0.000 0.244 190 G HA3 -0.294 3.666 3.960 0.001 0.000 0.244 190 G C 1.216 176.099 174.900 -0.027 0.000 0.998 190 G CA 1.286 46.440 45.100 0.091 0.000 0.621 190 G HN 1.137 nan 8.290 nan 0.000 0.519 191 R N 0.459 120.963 120.500 0.006 0.000 2.081 191 R HA -0.015 4.326 4.340 0.001 0.000 0.235 191 R C 1.960 178.239 176.300 -0.035 0.000 1.131 191 R CA 1.531 57.611 56.100 -0.034 0.000 0.960 191 R CB -0.355 29.944 30.300 -0.002 0.000 0.856 191 R HN 0.393 nan 8.270 nan 0.000 0.436 192 D N 0.818 121.222 120.400 0.007 0.000 2.182 192 D HA -0.162 4.479 4.640 0.001 0.000 0.201 192 D C 0.837 177.130 176.300 -0.013 0.000 0.986 192 D CA 1.310 55.312 54.000 0.004 0.000 0.847 192 D CB -0.002 40.816 40.800 0.030 0.000 0.942 192 D HN 0.427 nan 8.370 nan 0.000 0.467 193 E N -0.708 119.497 120.200 0.009 0.000 2.419 193 E HA 0.301 4.652 4.350 0.001 0.000 0.190 193 E C 0.934 177.383 176.600 -0.252 0.000 1.040 193 E CA 0.057 56.446 56.400 -0.019 0.000 0.900 193 E CB 0.645 30.448 29.700 0.172 0.000 1.054 193 E HN 0.217 nan 8.360 nan 0.000 0.462 194 G N 0.954 109.593 108.800 -0.268 0.000 2.143 194 G HA2 -0.293 3.668 3.960 0.001 0.000 0.249 194 G HA3 -0.293 3.668 3.960 0.001 0.000 0.249 194 G C -0.378 174.170 174.900 -0.587 0.000 0.981 194 G CA -0.152 44.707 45.100 -0.402 0.000 0.665 194 G HN 0.247 nan 8.290 nan 0.000 0.528 195 Y N 0.285 120.330 120.300 -0.426 0.000 2.342 195 Y HA 0.587 5.138 4.550 0.001 0.000 0.334 195 Y C 0.181 175.688 175.900 -0.655 0.000 1.067 195 Y CA -1.142 56.512 58.100 -0.744 0.000 1.128 195 Y CB 1.808 39.399 38.460 -1.449 0.000 1.200 195 Y HN 0.066 nan 8.280 nan 0.000 0.464 196 D N 3.068 123.242 120.400 -0.378 0.000 2.412 196 D HA 0.144 4.785 4.640 0.001 0.000 0.276 196 D C -1.453 174.964 176.300 0.194 0.000 1.196 196 D CA -0.401 53.555 54.000 -0.073 0.000 0.905 196 D CB 0.174 40.970 40.800 -0.008 0.000 1.081 196 D HN 0.307 nan 8.370 nan 0.000 0.502 197 W N 3.226 124.697 121.300 0.284 0.000 2.315 197 W HA 0.352 5.013 4.660 0.001 0.000 0.316 197 W C 0.317 176.970 176.519 0.223 0.000 1.211 197 W CA -0.854 56.617 57.345 0.210 0.000 1.201 197 W CB 0.588 30.150 29.460 0.169 0.000 1.184 197 W HN 0.202 nan 8.180 nan 0.000 0.544 198 L N 5.053 126.486 121.223 0.350 0.000 2.360 198 L HA 0.165 4.506 4.340 0.001 0.000 0.276 198 L C 0.199 177.178 176.870 0.181 0.000 1.121 198 L CA -0.252 54.702 54.840 0.190 0.000 0.845 198 L CB 0.316 42.317 42.059 -0.097 0.000 1.143 198 L HN 0.088 nan 8.230 nan 0.000 0.452 199 I N 5.328 126.027 120.570 0.215 0.000 2.328 199 I HA 0.320 4.490 4.170 0.001 0.000 0.287 199 I C -0.008 176.185 176.117 0.127 0.000 1.012 199 I CA -0.175 61.246 61.300 0.203 0.000 1.195 199 I CB 1.158 39.294 38.000 0.225 0.000 1.350 199 I HN 0.588 nan 8.210 nan 0.000 0.464 200 M N 5.826 125.480 119.600 0.090 0.000 2.149 200 M HA 0.379 4.859 4.480 0.001 0.000 0.342 200 M C -0.391 175.964 176.300 0.092 0.000 1.068 200 M CA -0.288 55.053 55.300 0.069 0.000 0.991 200 M CB 1.780 34.397 32.600 0.028 0.000 1.596 200 M HN 0.382 nan 8.290 nan 0.000 0.439 201 T N 4.806 119.413 114.554 0.089 0.000 2.815 201 T HA 0.530 4.880 4.350 0.001 0.000 0.289 201 T C -2.479 172.261 174.700 0.066 0.000 1.000 201 T CA -1.147 61.003 62.100 0.083 0.000 0.958 201 T CB 1.526 70.448 68.868 0.089 0.000 0.944 201 T HN 0.416 nan 8.240 nan 0.000 0.442 202 P HA 0.466 nan 4.420 nan 0.000 0.284 202 P C 0.414 177.728 177.300 0.023 0.000 1.292 202 P CA -0.264 62.849 63.100 0.021 0.000 0.800 202 P CB 0.682 32.399 31.700 0.028 0.000 1.188 203 G N -1.488 107.286 108.800 -0.044 0.000 2.298 203 G HA2 -0.098 3.862 3.960 0.001 0.000 0.287 203 G HA3 -0.098 3.862 3.960 0.001 0.000 0.287 203 G C -0.421 174.507 174.900 0.046 0.000 1.075 203 G CA -0.170 44.944 45.100 0.022 0.000 0.960 203 G HN 0.456 nan 8.290 nan 0.000 0.502 204 V N -0.300 119.547 119.914 -0.112 0.000 2.555 204 V HA 0.960 5.081 4.120 0.001 0.000 0.302 204 V C 0.816 176.934 176.094 0.040 0.000 1.038 204 V CA 0.142 62.460 62.300 0.030 0.000 0.887 204 V CB 1.862 33.725 31.823 0.066 0.000 0.991 204 V HN 1.031 nan 8.190 nan 0.000 0.434 205 G N 2.286 111.201 108.800 0.192 0.000 2.949 205 G HA2 0.662 4.622 3.960 0.001 0.000 0.285 205 G HA3 0.662 4.622 3.960 0.001 0.000 0.285 205 G C -0.641 174.374 174.900 0.193 0.000 1.395 205 G CA -0.584 44.669 45.100 0.256 0.000 0.901 205 G HN 0.588 nan 8.290 nan 0.000 0.519 206 L N -0.195 121.090 121.223 0.103 0.000 3.014 206 L HA 0.285 4.626 4.340 0.001 0.000 0.263 206 L C -0.134 176.736 176.870 0.000 0.000 1.207 206 L CA -0.258 54.562 54.840 -0.033 0.000 1.017 206 L CB 0.230 42.137 42.059 -0.253 0.000 1.360 206 L HN 0.442 nan 8.230 nan 0.000 0.560 207 D N 1.574 122.004 120.400 0.050 0.000 2.737 207 D HA -0.171 4.470 4.640 0.001 0.000 0.238 207 D C -0.234 176.078 176.300 0.019 0.000 1.157 207 D CA 0.860 54.883 54.000 0.039 0.000 0.694 207 D CB -0.487 40.329 40.800 0.027 0.000 1.021 207 D HN 0.257 nan 8.370 nan 0.000 0.420 208 D N 0.670 121.085 120.400 0.025 0.000 2.382 208 D HA 0.047 4.688 4.640 0.001 0.000 0.245 208 D C 1.001 177.309 176.300 0.013 0.000 1.120 208 D CA -0.130 53.877 54.000 0.012 0.000 0.890 208 D CB 0.699 41.510 40.800 0.018 0.000 1.201 208 D HN 0.192 nan 8.370 nan 0.000 0.433 209 K N 0.445 120.848 120.400 0.006 0.000 2.491 209 K HA 0.098 4.419 4.320 0.001 0.000 0.279 209 K C 1.038 177.642 176.600 0.006 0.000 1.026 209 K CA 0.725 57.015 56.287 0.005 0.000 1.070 209 K CB 0.049 32.550 32.500 0.002 0.000 0.887 209 K HN 0.636 nan 8.250 nan 0.000 0.481 210 G N 3.370 112.173 108.800 0.005 0.000 2.168 210 G HA2 -0.280 3.681 3.960 0.001 0.000 0.263 210 G HA3 -0.280 3.681 3.960 0.001 0.000 0.263 210 G C -0.192 174.711 174.900 0.006 0.000 0.977 210 G CA 0.533 45.635 45.100 0.004 0.000 0.659 210 G HN 0.792 nan 8.290 nan 0.000 0.533 211 D N 0.443 120.850 120.400 0.012 0.000 2.500 211 D HA 0.701 5.342 4.640 0.001 0.000 0.219 211 D C 1.502 177.811 176.300 0.015 0.000 1.137 211 D CA 0.576 54.587 54.000 0.019 0.000 0.946 211 D CB 0.320 41.141 40.800 0.034 0.000 1.022 211 D HN 0.356 nan 8.370 nan 0.000 0.518 212 A N 3.496 126.317 122.820 0.001 0.000 1.883 212 A HA -0.172 4.148 4.320 0.001 0.000 0.217 212 A C 1.926 179.494 177.584 -0.027 0.000 1.186 212 A CA 1.071 53.099 52.037 -0.014 0.000 0.624 212 A CB -0.593 18.396 19.000 -0.019 0.000 0.822 212 A HN 0.579 nan 8.150 nan 0.000 0.444 213 L N 0.158 121.372 121.223 -0.015 0.000 2.012 213 L HA -0.071 4.269 4.340 0.001 0.000 0.210 213 L C 2.377 179.248 176.870 0.002 0.000 1.073 213 L CA 2.579 57.405 54.840 -0.023 0.000 0.748 213 L CB -1.105 40.965 42.059 0.018 0.000 0.891 213 L HN 0.294 nan 8.230 nan 0.000 0.431 214 G N -1.764 107.097 108.800 0.101 0.000 2.443 214 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 214 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 214 G C 1.441 176.441 174.900 0.168 0.000 1.131 214 G CA 0.537 45.780 45.100 0.238 0.000 0.775 214 G HN 0.561 nan 8.290 nan 0.000 0.547 215 Q N -0.289 119.539 119.800 0.047 0.000 2.515 215 Q HA 0.021 4.361 4.340 0.001 0.000 0.212 215 Q C 2.407 178.378 176.000 -0.048 0.000 0.970 215 Q CA 0.332 56.146 55.803 0.019 0.000 0.941 215 Q CB 0.058 28.799 28.738 0.005 0.000 0.998 215 Q HN 0.590 nan 8.270 nan 0.000 0.518 216 Q N -0.812 118.883 119.800 -0.176 0.000 2.311 216 Q HA -0.062 4.278 4.340 0.001 0.000 0.203 216 Q C -0.270 175.529 176.000 -0.336 0.000 0.954 216 Q CA 0.567 56.188 55.803 -0.303 0.000 0.885 216 Q CB 0.300 28.754 28.738 -0.472 0.000 0.963 216 Q HN 0.316 nan 8.270 nan 0.000 0.471 217 Y N 0.400 120.710 120.300 0.017 0.000 2.334 217 Y HA 0.256 4.806 4.550 0.001 0.000 0.325 217 Y C 0.593 176.513 175.900 0.033 0.000 1.308 217 Y CA -0.788 57.328 58.100 0.026 0.000 1.389 217 Y CB 0.556 39.036 38.460 0.035 0.000 1.328 217 Y HN -0.166 nan 8.280 nan 0.000 0.532 218 R N -0.020 120.611 120.500 0.219 0.000 2.531 218 R HA 0.346 4.686 4.340 0.001 0.000 0.273 218 R C -0.022 176.366 176.300 0.146 0.000 1.070 218 R CA -0.541 55.641 56.100 0.137 0.000 1.112 218 R CB 0.564 30.930 30.300 0.111 0.000 1.049 218 R HN 0.773 nan 8.270 nan 0.000 0.508 219 T N -2.136 112.483 114.554 0.108 0.000 2.849 219 T HA 0.100 4.450 4.350 0.001 0.000 0.284 219 T C 1.503 176.265 174.700 0.103 0.000 1.004 219 T CA -0.968 61.193 62.100 0.102 0.000 1.021 219 T CB 1.037 69.946 68.868 0.068 0.000 1.013 219 T HN 0.203 nan 8.240 nan 0.000 0.527 220 V N 1.246 121.224 119.914 0.106 0.000 2.255 220 V HA -0.179 3.942 4.120 0.001 0.000 0.247 220 V C 2.606 178.757 176.094 0.095 0.000 1.051 220 V CA 2.172 64.542 62.300 0.117 0.000 1.018 220 V CB -0.775 31.118 31.823 0.117 0.000 0.641 220 V HN 0.908 nan 8.190 nan 0.000 0.445 221 D N -0.242 120.201 120.400 0.071 0.000 2.123 221 D HA -0.211 4.430 4.640 0.001 0.000 0.196 221 D C 1.943 178.279 176.300 0.059 0.000 0.992 221 D CA 1.839 55.874 54.000 0.059 0.000 0.833 221 D CB -0.294 40.529 40.800 0.040 0.000 0.954 221 D HN 0.521 nan 8.370 nan 0.000 0.455 222 D N 0.625 121.061 120.400 0.060 0.000 2.092 222 D HA -0.156 4.485 4.640 0.001 0.000 0.193 222 D C 2.243 178.583 176.300 0.067 0.000 0.994 222 D CA 2.001 56.036 54.000 0.058 0.000 0.828 222 D CB -0.102 40.733 40.800 0.058 0.000 0.963 222 D HN 0.192 nan 8.370 nan 0.000 0.450 223 V N -1.142 118.821 119.914 0.081 0.000 2.379 223 V HA -0.112 4.009 4.120 0.001 0.000 0.245 223 V C 2.541 178.693 176.094 0.097 0.000 1.044 223 V CA 1.544 63.897 62.300 0.088 0.000 1.036 223 V CB -1.011 30.870 31.823 0.098 0.000 0.664 223 V HN 0.121 nan 8.190 nan 0.000 0.453 224 V N 2.215 122.192 119.914 0.105 0.000 2.407 224 V HA -0.212 3.909 4.120 0.001 0.000 0.248 224 V C 3.120 179.270 176.094 0.093 0.000 1.055 224 V CA 2.472 64.844 62.300 0.120 0.000 1.049 224 V CB -0.797 31.107 31.823 0.135 0.000 0.662 224 V HN 0.857 nan 8.190 nan 0.000 0.455 225 S N 0.748 116.488 115.700 0.068 0.000 2.423 225 S HA -0.162 4.309 4.470 0.001 0.000 0.231 225 S C 1.772 176.401 174.600 0.048 0.000 1.014 225 S CA 1.529 59.756 58.200 0.045 0.000 0.965 225 S CB -0.695 62.524 63.200 0.032 0.000 0.785 225 S HN 0.729 nan 8.310 nan 0.000 0.495 226 T N -3.010 111.580 114.554 0.060 0.000 3.235 226 T HA 0.600 4.950 4.350 0.001 0.000 0.251 226 T C 1.304 176.049 174.700 0.075 0.000 1.060 226 T CA 0.400 62.536 62.100 0.059 0.000 0.949 226 T CB 0.019 68.919 68.868 0.054 0.000 1.020 226 T HN 1.047 nan 8.240 nan 0.000 0.564 227 G N 0.630 109.485 108.800 0.091 0.000 2.284 227 G HA2 -0.192 3.768 3.960 0.001 0.000 0.201 227 G HA3 -0.192 3.768 3.960 0.001 0.000 0.201 227 G C 0.202 175.192 174.900 0.150 0.000 0.998 227 G CA -0.224 44.946 45.100 0.117 0.000 0.651 227 G HN 0.616 nan 8.290 nan 0.000 0.489 228 S N 1.466 117.251 115.700 0.142 0.000 2.537 228 S HA 0.355 4.825 4.470 0.001 0.000 0.286 228 S C 0.720 175.441 174.600 0.201 0.000 1.299 228 S CA 0.223 58.517 58.200 0.157 0.000 1.067 228 S CB 1.161 64.441 63.200 0.133 0.000 0.864 228 S HN 0.321 nan 8.310 nan 0.000 0.494 229 D N 1.346 121.879 120.400 0.221 0.000 2.338 229 D HA 0.244 4.884 4.640 0.001 0.000 0.208 229 D C 0.221 176.630 176.300 0.182 0.000 0.997 229 D CA 0.776 54.958 54.000 0.303 0.000 0.880 229 D CB 0.444 41.455 40.800 0.351 0.000 0.980 229 D HN 0.389 nan 8.370 nan 0.000 0.509 230 I N 1.628 122.263 120.570 0.108 0.000 2.569 230 I HA 0.252 4.422 4.170 0.001 0.000 0.290 230 I C -0.605 175.558 176.117 0.078 0.000 1.088 230 I CA -0.989 60.342 61.300 0.052 0.000 1.047 230 I CB 2.843 40.830 38.000 -0.021 0.000 1.237 230 I HN -0.217 nan 8.210 nan 0.000 0.421 231 I N 4.384 125.004 120.570 0.084 0.000 2.353 231 I HA 0.550 4.720 4.170 0.001 0.000 0.293 231 I C -0.684 175.458 176.117 0.042 0.000 0.992 231 I CA -0.457 60.892 61.300 0.082 0.000 1.268 231 I CB 1.235 39.308 38.000 0.122 0.000 1.387 231 I HN 0.371 nan 8.210 nan 0.000 0.478 232 I N 6.802 127.386 120.570 0.024 0.000 2.312 232 I HA 0.390 4.560 4.170 0.001 0.000 0.290 232 I C -0.495 175.571 176.117 -0.086 0.000 1.008 232 I CA -0.752 60.543 61.300 -0.008 0.000 1.226 232 I CB 1.607 39.625 38.000 0.030 0.000 1.371 232 I HN 0.397 nan 8.210 nan 0.000 0.468 233 V N 5.728 125.552 119.914 -0.150 0.000 2.540 233 V HA 0.627 4.747 4.120 0.001 0.000 0.302 233 V C 0.598 176.559 176.094 -0.222 0.000 1.035 233 V CA -0.320 61.802 62.300 -0.295 0.000 0.873 233 V CB 1.438 32.910 31.823 -0.585 0.000 0.992 233 V HN 0.927 nan 8.190 nan 0.000 0.428 234 G N 2.807 111.469 108.800 -0.229 0.000 3.157 234 G HA2 0.171 4.131 3.960 0.001 0.000 0.206 234 G HA3 0.171 4.131 3.960 0.001 0.000 0.206 234 G C 0.953 175.750 174.900 -0.172 0.000 1.903 234 G CA -0.239 44.801 45.100 -0.100 0.000 0.771 234 G HN 0.454 nan 8.290 nan 0.000 0.750 235 R N 0.854 121.133 120.500 -0.367 0.000 2.154 235 R HA -0.099 4.242 4.340 0.001 0.000 0.248 235 R C 2.461 178.397 176.300 -0.606 0.000 1.155 235 R CA 1.220 56.848 56.100 -0.787 0.000 0.979 235 R CB -1.230 28.767 30.300 -0.506 0.000 0.869 235 R HN 0.424 nan 8.270 nan 0.000 0.452 236 G N 0.447 109.023 108.800 -0.373 0.000 2.586 236 G HA2 -0.141 3.819 3.960 0.001 0.000 0.215 236 G HA3 -0.141 3.819 3.960 0.001 0.000 0.215 236 G C 1.374 176.169 174.900 -0.174 0.000 1.128 236 G CA 0.214 45.175 45.100 -0.231 0.000 0.774 236 G HN 0.254 nan 8.290 nan 0.000 0.543 237 L N -1.204 119.892 121.223 -0.211 0.000 2.515 237 L HA 0.313 4.653 4.340 0.001 0.000 0.223 237 L C 1.776 178.713 176.870 0.113 0.000 1.079 237 L CA 0.343 55.167 54.840 -0.026 0.000 0.857 237 L CB 0.167 42.231 42.059 0.009 0.000 1.050 237 L HN 0.417 nan 8.230 nan 0.000 0.476 238 F N -2.449 117.461 119.950 -0.067 0.000 2.964 238 F HA 0.587 5.114 4.527 0.001 0.000 0.371 238 F C 0.712 176.490 175.800 -0.037 0.000 1.026 238 F CA -0.769 57.202 58.000 -0.049 0.000 1.106 238 F CB -0.512 38.450 39.000 -0.063 0.000 1.135 238 F HN -0.198 nan 8.300 nan 0.000 0.557 239 A N 1.579 124.042 122.820 -0.594 0.000 2.313 239 A HA 0.560 4.880 4.320 0.001 0.000 0.261 239 A C 0.850 178.348 177.584 -0.145 0.000 1.090 239 A CA -0.153 51.661 52.037 -0.370 0.000 0.807 239 A CB 0.116 18.833 19.000 -0.471 0.000 1.055 239 A HN 0.314 nan 8.150 nan 0.000 0.492 240 K N -0.638 119.712 120.400 -0.084 0.000 3.069 240 K HA -0.211 4.110 4.320 0.001 0.000 0.267 240 K C 0.807 177.397 176.600 -0.015 0.000 1.082 240 K CA 1.379 57.642 56.287 -0.041 0.000 0.782 240 K CB -2.484 29.990 32.500 -0.044 0.000 1.230 240 K HN 2.464 nan 8.250 nan 0.000 0.488 241 G N -0.007 108.795 108.800 0.002 0.000 2.153 241 G HA2 -0.392 3.569 3.960 0.001 0.000 0.252 241 G HA3 -0.392 3.569 3.960 0.001 0.000 0.252 241 G C 0.269 175.182 174.900 0.023 0.000 0.994 241 G CA 0.786 45.897 45.100 0.018 0.000 0.698 241 G HN 0.481 nan 8.290 nan 0.000 0.521 242 R N -0.091 120.422 120.500 0.021 0.000 2.707 242 R HA 0.389 4.730 4.340 0.001 0.000 0.270 242 R C -0.198 176.132 176.300 0.050 0.000 1.083 242 R CA 0.055 56.174 56.100 0.031 0.000 1.182 242 R CB 0.390 30.705 30.300 0.025 0.000 1.084 242 R HN 0.315 nan 8.270 nan 0.000 0.528 243 D N 0.081 120.509 120.400 0.047 0.000 2.359 243 D HA 0.224 4.865 4.640 0.001 0.000 0.230 243 D C 0.764 177.096 176.300 0.053 0.000 1.118 243 D CA -0.079 53.947 54.000 0.043 0.000 0.844 243 D CB 1.365 42.182 40.800 0.029 0.000 1.059 243 D HN 0.525 nan 8.370 nan 0.000 0.493 244 A N 4.661 127.515 122.820 0.057 0.000 1.903 244 A HA -0.263 4.057 4.320 0.001 0.000 0.219 244 A C 2.008 179.604 177.584 0.020 0.000 1.191 244 A CA 1.601 53.668 52.037 0.051 0.000 0.638 244 A CB -0.440 18.571 19.000 0.019 0.000 0.823 244 A HN 0.660 nan 8.150 nan 0.000 0.451 245 K N -0.726 119.674 120.400 -0.000 0.000 2.057 245 K HA -0.078 4.242 4.320 0.001 0.000 0.207 245 K C 1.866 178.473 176.600 0.013 0.000 1.049 245 K CA 1.495 57.775 56.287 -0.012 0.000 0.931 245 K CB -0.246 32.242 32.500 -0.020 0.000 0.714 245 K HN 0.271 nan 8.250 nan 0.000 0.440 246 V N 1.600 121.529 119.914 0.026 0.000 2.307 246 V HA -0.205 3.916 4.120 0.001 0.000 0.245 246 V C 2.193 178.324 176.094 0.061 0.000 1.045 246 V CA 1.713 64.033 62.300 0.034 0.000 1.024 246 V CB -0.370 31.471 31.823 0.031 0.000 0.651 246 V HN 0.334 nan 8.190 nan 0.000 0.449 247 E N 0.679 120.934 120.200 0.090 0.000 2.077 247 E HA -0.150 4.200 4.350 0.001 0.000 0.193 247 E C 2.359 179.094 176.600 0.225 0.000 0.989 247 E CA 1.436 57.943 56.400 0.177 0.000 0.800 247 E CB -0.903 28.909 29.700 0.186 0.000 0.746 247 E HN 0.596 nan 8.360 nan 0.000 0.452 248 G N 1.396 110.267 108.800 0.118 0.000 2.476 248 G HA2 -0.350 3.610 3.960 0.001 0.000 0.218 248 G HA3 -0.350 3.610 3.960 0.001 0.000 0.218 248 G C 1.636 176.595 174.900 0.099 0.000 1.164 248 G CA 1.252 46.403 45.100 0.085 0.000 0.768 248 G HN 0.296 nan 8.290 nan 0.000 0.560 249 E N 0.511 120.750 120.200 0.065 0.000 2.072 249 E HA -0.077 4.273 4.350 0.001 0.000 0.191 249 E C 2.439 179.077 176.600 0.062 0.000 0.985 249 E CA 1.125 57.555 56.400 0.049 0.000 0.801 249 E CB -0.363 29.352 29.700 0.026 0.000 0.750 249 E HN 0.443 nan 8.360 nan 0.000 0.452 250 R N -1.282 119.253 120.500 0.057 0.000 2.080 250 R HA -0.189 4.151 4.340 0.001 0.000 0.236 250 R C 2.230 178.501 176.300 -0.048 0.000 1.137 250 R CA 1.918 58.008 56.100 -0.016 0.000 0.943 250 R CB -0.490 29.768 30.300 -0.069 0.000 0.846 250 R HN 0.293 nan 8.270 nan 0.000 0.431 251 Y N -0.026 120.294 120.300 0.033 0.000 2.200 251 Y HA -0.150 4.401 4.550 0.001 0.000 0.290 251 Y C 2.632 178.574 175.900 0.070 0.000 1.137 251 Y CA 1.737 59.863 58.100 0.044 0.000 1.163 251 Y CB -0.219 38.256 38.460 0.024 0.000 0.988 251 Y HN 0.089 nan 8.280 nan 0.000 0.518 252 R N 1.044 121.666 120.500 0.203 0.000 2.083 252 R HA -0.233 4.108 4.340 0.001 0.000 0.237 252 R C 2.280 178.696 176.300 0.194 0.000 1.137 252 R CA 2.022 58.221 56.100 0.165 0.000 0.951 252 R CB -0.280 30.072 30.300 0.085 0.000 0.851 252 R HN 0.270 nan 8.270 nan 0.000 0.434 253 K N -0.129 120.354 120.400 0.138 0.000 2.009 253 K HA -0.150 4.171 4.320 0.001 0.000 0.210 253 K C 2.000 178.704 176.600 0.174 0.000 1.049 253 K CA 1.684 58.061 56.287 0.149 0.000 0.929 253 K CB -0.240 32.309 32.500 0.081 0.000 0.714 253 K HN 0.277 nan 8.250 nan 0.000 0.440 254 A N 0.574 123.456 122.820 0.104 0.000 1.902 254 A HA -0.092 4.229 4.320 0.001 0.000 0.217 254 A C 2.369 180.043 177.584 0.151 0.000 1.181 254 A CA 2.013 54.099 52.037 0.082 0.000 0.623 254 A CB -1.305 17.688 19.000 -0.012 0.000 0.818 254 A HN 0.577 nan 8.150 nan 0.000 0.443 255 G N -1.720 107.202 108.800 0.203 0.000 2.421 255 G HA2 -0.278 3.683 3.960 0.001 0.000 0.216 255 G HA3 -0.278 3.683 3.960 0.001 0.000 0.216 255 G C 1.558 176.654 174.900 0.327 0.000 1.171 255 G CA 0.871 46.120 45.100 0.249 0.000 0.775 255 G HN 0.650 nan 8.290 nan 0.000 0.543 256 W N 1.335 122.745 121.300 0.183 0.000 2.379 256 W HA -0.038 4.622 4.660 0.000 0.000 0.307 256 W C 2.341 179.011 176.519 0.252 0.000 1.200 256 W CA 1.461 58.961 57.345 0.258 0.000 1.297 256 W CB 0.032 29.610 29.460 0.197 0.000 1.140 256 W HN 0.372 nan 8.180 nan 0.000 0.507 257 E N 0.221 120.589 120.200 0.279 0.000 2.118 257 E HA -0.200 4.151 4.350 0.001 0.000 0.195 257 E C 2.330 178.951 176.600 0.035 0.000 0.992 257 E CA 1.436 57.914 56.400 0.129 0.000 0.804 257 E CB -0.407 29.370 29.700 0.128 0.000 0.741 257 E HN 0.209 nan 8.360 nan 0.000 0.458 258 A N 0.820 123.684 122.820 0.073 0.000 1.898 258 A HA -0.212 4.109 4.320 0.001 0.000 0.216 258 A C 2.052 179.640 177.584 0.007 0.000 1.181 258 A CA 1.410 53.474 52.037 0.045 0.000 0.620 258 A CB -0.744 18.307 19.000 0.085 0.000 0.819 258 A HN 0.447 nan 8.150 nan 0.000 0.442 259 Y N 0.732 120.956 120.300 -0.126 0.000 2.145 259 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 259 Y C 1.804 177.503 175.900 -0.335 0.000 1.145 259 Y CA 1.821 59.771 58.100 -0.250 0.000 1.148 259 Y CB -0.441 37.797 38.460 -0.369 0.000 0.981 259 Y HN 0.193 nan 8.280 nan 0.000 0.507 260 L N 0.100 120.950 121.223 -0.622 0.000 2.201 260 L HA -0.169 4.172 4.340 0.001 0.000 0.212 260 L C 2.687 179.337 176.870 -0.367 0.000 1.105 260 L CA 1.417 55.886 54.840 -0.618 0.000 0.775 260 L CB -0.519 41.339 42.059 -0.336 0.000 0.913 260 L HN 0.178 nan 8.230 nan 0.000 0.440 261 R N 0.118 120.477 120.500 -0.235 0.000 2.148 261 R HA -0.055 4.285 4.340 0.001 0.000 0.227 261 R C 1.216 177.424 176.300 -0.154 0.000 1.103 261 R CA 0.487 56.501 56.100 -0.143 0.000 0.983 261 R CB 0.174 30.429 30.300 -0.075 0.000 0.874 261 R HN 0.277 nan 8.270 nan 0.000 0.451 262 R N 0.000 120.377 120.500 -0.205 0.000 2.786 262 R HA 0.000 4.340 4.340 0.001 0.000 0.208 262 R CA 0.000 55.998 56.100 -0.169 0.000 0.921 262 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535