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 3cpi_1_G DATA FIRST_RESID 7 DATA SEQUENCE DTDYDVIVLG TGITECILSG LLSVDGKKVL HIDKQDHYGG EAASVTLSQL DATA SEQUENCE YEKFKQNPIS KEERESKFGK DRDWNVDLIP KFLMANGELT NILIHTDVTR DATA SEQUENCE YVDFKQVSGS YVFKQGKIYK VPANEIEAIS SPLMGIFEKR RMKKFLEWIS DATA SEQUENCE SYKEDDLSTH QGLDLDKNTM DEVYYKFGLG NSTKEFIGHA MALWTNDDYL DATA SEQUENCE QQPARPSFER ILLYCQSVAR YGKSPYLYPM YGLGELPQGF ARLSAIYGGT DATA SEQUENCE YMLDTPIDEV LYKKDTGKFE GVKTKLGTFK APLVIADPTY FPEKCKSTGQ DATA SEQUENCE RVIRAICILN HPVPNTSNAD SLQIIIPQSQ LGRKSDIYVA IVSDAHNVCS DATA SEQUENCE KGHYLAIIST IIETDKPHIE LEPAFKLLGP IEEKFMGIAE LFEPREDGSK DATA SEQUENCE DNIYLSRSYD ASSHFESMTD DVKDIYFRVT GHPLVLK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.340 176.300 0.067 0.000 2.045 7 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 7 D CB 0.000 40.637 40.800 -0.271 0.000 0.688 8 T N -0.509 114.044 114.554 -0.002 0.000 2.964 8 T HA 0.190 4.553 4.350 0.021 0.000 0.249 8 T C -0.610 174.161 174.700 0.118 0.000 1.000 8 T CA 0.295 62.519 62.100 0.207 0.000 0.992 8 T CB 0.160 69.080 68.868 0.086 0.000 1.087 8 T HN 0.306 nan 8.240 nan 0.000 0.489 9 D N 0.482 120.786 120.400 -0.161 0.000 2.278 9 D HA 0.564 5.216 4.640 0.021 0.000 0.245 9 D C -1.158 174.929 176.300 -0.354 0.000 1.052 9 D CA -0.354 53.578 54.000 -0.112 0.000 0.834 9 D CB 1.341 42.107 40.800 -0.057 0.000 1.194 9 D HN 0.213 nan 8.370 nan 0.000 0.481 10 Y N 0.097 120.445 120.300 0.080 0.000 2.665 10 Y HA 0.280 4.842 4.550 0.021 0.000 0.336 10 Y C 0.956 176.892 175.900 0.060 0.000 1.085 10 Y CA -0.923 57.216 58.100 0.065 0.000 1.096 10 Y CB 1.341 39.836 38.460 0.059 0.000 1.301 10 Y HN 0.250 nan 8.280 nan 0.000 0.493 11 D N -0.124 120.412 120.400 0.227 0.000 2.162 11 D HA 0.063 4.716 4.640 0.021 0.000 0.205 11 D C -0.438 175.933 176.300 0.119 0.000 0.964 11 D CA 1.438 55.518 54.000 0.133 0.000 0.847 11 D CB 0.563 41.419 40.800 0.093 0.000 0.988 11 D HN 0.094 nan 8.370 nan 0.000 0.480 12 V N 1.307 121.290 119.914 0.115 0.000 2.808 12 V HA 0.351 4.484 4.120 0.021 0.000 0.308 12 V C -0.355 175.731 176.094 -0.014 0.000 1.099 12 V CA -0.742 61.579 62.300 0.036 0.000 0.920 12 V CB 2.792 34.594 31.823 -0.035 0.000 1.014 12 V HN -0.113 nan 8.190 nan 0.000 0.425 13 I N 3.909 124.456 120.570 -0.038 0.000 2.377 13 I HA 0.574 4.756 4.170 0.021 0.000 0.293 13 I C -0.609 175.337 176.117 -0.285 0.000 0.987 13 I CA -0.771 60.442 61.300 -0.145 0.000 1.185 13 I CB 1.930 39.940 38.000 0.017 0.000 1.341 13 I HN 0.291 nan 8.210 nan 0.000 0.455 14 V N 7.222 126.880 119.914 -0.427 0.000 2.555 14 V HA 0.480 4.613 4.120 0.021 0.000 0.302 14 V C -0.190 175.486 176.094 -0.698 0.000 1.038 14 V CA -0.651 61.282 62.300 -0.612 0.000 0.887 14 V CB 1.985 33.280 31.823 -0.880 0.000 0.991 14 V HN 0.453 nan 8.190 nan 0.000 0.434 15 L N 4.057 124.888 121.223 -0.653 0.000 2.325 15 L HA 0.898 5.251 4.340 0.021 0.000 0.281 15 L C 0.477 176.880 176.870 -0.779 0.000 1.004 15 L CA -0.360 53.953 54.840 -0.877 0.000 0.823 15 L CB 1.489 42.783 42.059 -1.274 0.000 1.236 15 L HN 0.958 nan 8.230 nan 0.000 0.415 16 G N 1.314 109.862 108.800 -0.420 0.000 2.788 16 G HA2 -0.119 3.854 3.960 0.021 0.000 0.686 16 G HA3 -0.119 3.854 3.960 0.021 0.000 0.686 16 G C -0.039 174.972 174.900 0.183 0.000 1.147 16 G CA -0.248 44.883 45.100 0.053 0.000 0.755 16 G HN 0.793 nan 8.290 nan 0.000 0.634 17 T N -0.249 114.447 114.554 0.238 0.000 3.293 17 T HA 0.617 4.980 4.350 0.021 0.000 0.276 17 T C 1.252 176.108 174.700 0.260 0.000 1.003 17 T CA 0.892 63.165 62.100 0.288 0.000 0.916 17 T CB 0.555 69.629 68.868 0.344 0.000 1.134 17 T HN 1.888 nan 8.240 nan 0.000 0.530 18 G N 1.095 110.048 108.800 0.255 0.000 2.664 18 G HA2 0.382 4.354 3.960 0.021 0.000 0.242 18 G HA3 0.382 4.354 3.960 0.021 0.000 0.242 18 G C 0.894 175.944 174.900 0.249 0.000 1.225 18 G CA -0.535 44.740 45.100 0.293 0.000 0.849 18 G HN 0.295 nan 8.290 nan 0.000 0.581 19 I N 0.649 121.351 120.570 0.219 0.000 2.208 19 I HA -0.171 4.012 4.170 0.021 0.000 0.245 19 I C 2.775 178.951 176.117 0.098 0.000 1.097 19 I CA 2.284 63.657 61.300 0.123 0.000 1.363 19 I CB -0.407 37.627 38.000 0.057 0.000 1.051 19 I HN 0.518 nan 8.210 nan 0.000 0.413 20 T N 0.266 114.968 114.554 0.248 0.000 2.684 20 T HA -0.182 4.181 4.350 0.021 0.000 0.267 20 T C 1.746 176.465 174.700 0.033 0.000 1.036 20 T CA 1.823 64.007 62.100 0.139 0.000 1.148 20 T CB -0.267 68.695 68.868 0.158 0.000 0.863 20 T HN 0.344 nan 8.240 nan 0.000 0.436 21 E N 0.404 120.639 120.200 0.058 0.000 2.051 21 E HA -0.070 4.292 4.350 0.021 0.000 0.192 21 E C 2.481 179.099 176.600 0.029 0.000 0.991 21 E CA 0.894 57.302 56.400 0.013 0.000 0.799 21 E CB -0.736 28.974 29.700 0.017 0.000 0.748 21 E HN 0.471 nan 8.360 nan 0.000 0.449 22 C N 0.231 119.527 119.300 -0.006 0.000 2.413 22 C HA -0.121 4.351 4.460 0.021 0.000 0.276 22 C C 2.543 176.990 174.990 -0.906 0.000 1.248 22 C CA 0.496 59.352 59.018 -0.270 0.000 1.742 22 C CB -0.959 26.620 27.740 -0.269 0.000 2.017 22 C HN 0.391 nan 8.230 nan 0.000 0.481 23 I N 0.413 120.510 120.570 -0.789 0.000 2.179 23 I HA -0.213 3.970 4.170 0.021 0.000 0.242 23 I C 2.376 178.353 176.117 -0.233 0.000 1.088 23 I CA 1.561 62.483 61.300 -0.630 0.000 1.357 23 I CB -0.433 37.433 38.000 -0.224 0.000 1.051 23 I HN 0.316 nan 8.210 nan 0.000 0.409 24 L N 0.359 121.511 121.223 -0.118 0.000 2.056 24 L HA -0.196 4.157 4.340 0.021 0.000 0.207 24 L C 2.835 179.716 176.870 0.018 0.000 1.078 24 L CA 1.771 56.611 54.840 -0.001 0.000 0.749 24 L CB -0.626 41.429 42.059 -0.007 0.000 0.901 24 L HN 0.351 nan 8.230 nan 0.000 0.433 25 S N -0.281 115.423 115.700 0.007 0.000 2.383 25 S HA -0.098 4.385 4.470 0.021 0.000 0.227 25 S C 2.135 176.820 174.600 0.143 0.000 1.026 25 S CA 0.866 59.121 58.200 0.092 0.000 0.981 25 S CB -0.993 62.354 63.200 0.245 0.000 0.818 25 S HN 0.403 nan 8.310 nan 0.000 0.472 26 G N 1.959 110.833 108.800 0.123 0.000 2.440 26 G HA2 -0.083 3.890 3.960 0.021 0.000 0.218 26 G HA3 -0.083 3.890 3.960 0.021 0.000 0.218 26 G C 1.477 176.485 174.900 0.179 0.000 1.154 26 G CA 0.979 46.243 45.100 0.273 0.000 0.767 26 G HN 0.509 nan 8.290 nan 0.000 0.552 27 L N -0.334 120.981 121.223 0.153 0.000 2.093 27 L HA 0.035 4.388 4.340 0.021 0.000 0.208 27 L C 2.866 179.835 176.870 0.165 0.000 1.085 27 L CA 0.548 55.494 54.840 0.176 0.000 0.755 27 L CB -0.230 41.931 42.059 0.171 0.000 0.904 27 L HN 0.202 nan 8.230 nan 0.000 0.435 28 L N -1.612 119.688 121.223 0.128 0.000 2.131 28 L HA -0.112 4.240 4.340 0.021 0.000 0.206 28 L C 2.638 179.524 176.870 0.027 0.000 1.087 28 L CA 0.643 55.533 54.840 0.083 0.000 0.767 28 L CB -0.319 41.759 42.059 0.032 0.000 0.917 28 L HN 0.129 nan 8.230 nan 0.000 0.441 29 S N -0.032 115.668 115.700 -0.001 0.000 2.368 29 S HA -0.158 4.325 4.470 0.021 0.000 0.225 29 S C 1.953 176.292 174.600 -0.435 0.000 1.030 29 S CA 1.539 59.685 58.200 -0.091 0.000 0.999 29 S CB -0.309 62.893 63.200 0.002 0.000 0.844 29 S HN 0.422 nan 8.310 nan 0.000 0.459 30 V N -0.044 119.553 119.914 -0.528 0.000 3.141 30 V HA 0.020 4.153 4.120 0.021 0.000 0.265 30 V C 1.424 177.384 176.094 -0.223 0.000 1.126 30 V CA 1.614 63.493 62.300 -0.701 0.000 1.141 30 V CB -0.485 31.063 31.823 -0.458 0.000 0.743 30 V HN 0.306 nan 8.190 nan 0.000 0.492 31 D N 0.659 121.022 120.400 -0.061 0.000 2.340 31 D HA 0.180 4.832 4.640 0.021 0.000 0.220 31 D C 1.733 178.063 176.300 0.050 0.000 1.039 31 D CA 0.988 55.023 54.000 0.058 0.000 0.866 31 D CB 0.509 41.389 40.800 0.133 0.000 0.913 31 D HN 0.734 nan 8.370 nan 0.000 0.523 32 G N 1.299 110.113 108.800 0.024 0.000 2.175 32 G HA2 -0.214 3.758 3.960 0.021 0.000 0.244 32 G HA3 -0.214 3.758 3.960 0.021 0.000 0.244 32 G C 0.323 175.272 174.900 0.081 0.000 0.982 32 G CA -0.151 44.996 45.100 0.078 0.000 0.641 32 G HN 0.133 nan 8.290 nan 0.000 0.527 33 K N 0.466 120.904 120.400 0.064 0.000 2.154 33 K HA 0.413 4.746 4.320 0.021 0.000 0.264 33 K C 0.232 176.894 176.600 0.104 0.000 1.008 33 K CA -0.491 55.840 56.287 0.072 0.000 0.937 33 K CB 1.263 33.792 32.500 0.047 0.000 1.002 33 K HN 0.308 nan 8.250 nan 0.000 0.469 34 K N 1.814 122.290 120.400 0.127 0.000 2.253 34 K HA 0.240 4.573 4.320 0.021 0.000 0.277 34 K C -1.138 175.596 176.600 0.223 0.000 1.053 34 K CA -0.464 55.936 56.287 0.189 0.000 0.892 34 K CB 0.767 33.380 32.500 0.189 0.000 1.102 34 K HN 0.220 nan 8.250 nan 0.000 0.469 35 V N 6.064 126.087 119.914 0.182 0.000 2.409 35 V HA 0.264 4.397 4.120 0.021 0.000 0.291 35 V C -0.565 175.474 176.094 -0.092 0.000 1.020 35 V CA -1.035 61.304 62.300 0.065 0.000 0.848 35 V CB 1.279 33.147 31.823 0.076 0.000 0.990 35 V HN 0.661 nan 8.190 nan 0.000 0.430 36 L N 5.192 126.159 121.223 -0.426 0.000 2.260 36 L HA 0.521 4.873 4.340 0.021 0.000 0.289 36 L C -0.390 176.243 176.870 -0.395 0.000 1.057 36 L CA 0.240 54.660 54.840 -0.700 0.000 0.811 36 L CB 0.545 41.742 42.059 -1.436 0.000 1.184 36 L HN 0.746 nan 8.230 nan 0.000 0.429 37 H N 4.965 123.786 119.070 -0.414 0.000 2.587 37 H HA 0.655 5.223 4.556 0.021 0.000 0.325 37 H C -0.938 174.118 175.328 -0.453 0.000 1.012 37 H CA -0.655 55.098 56.048 -0.491 0.000 1.213 37 H CB 0.935 30.205 29.762 -0.820 0.000 1.431 37 H HN 0.640 nan 8.280 nan 0.000 0.492 38 I N 3.426 123.865 120.570 -0.217 0.000 2.740 38 I HA 0.307 4.490 4.170 0.021 0.000 0.303 38 I C -0.771 175.292 176.117 -0.090 0.000 1.044 38 I CA -0.852 60.360 61.300 -0.146 0.000 1.064 38 I CB 2.109 40.020 38.000 -0.150 0.000 1.249 38 I HN 0.560 nan 8.210 nan 0.000 0.433 39 D N 3.172 123.555 120.400 -0.028 0.000 2.964 39 D HA 0.156 4.809 4.640 0.021 0.000 0.234 39 D C 0.199 176.525 176.300 0.043 0.000 1.223 39 D CA -0.512 53.513 54.000 0.041 0.000 0.889 39 D CB 2.235 43.038 40.800 0.005 0.000 1.609 39 D HN 0.683 nan 8.370 nan 0.000 0.523 40 K N 1.826 122.301 120.400 0.124 0.000 2.365 40 K HA -0.003 4.330 4.320 0.021 0.000 0.199 40 K C 0.327 176.898 176.600 -0.048 0.000 1.045 40 K CA 0.515 56.822 56.287 0.033 0.000 0.962 40 K CB 0.377 32.877 32.500 -0.001 0.000 0.759 40 K HN 0.356 nan 8.250 nan 0.000 0.469 41 Q N 1.664 121.403 119.800 -0.102 0.000 2.227 41 Q HA 0.033 4.386 4.340 0.021 0.000 0.245 41 Q C -0.282 175.586 176.000 -0.220 0.000 0.926 41 Q CA -0.396 55.277 55.803 -0.216 0.000 0.895 41 Q CB 1.443 29.918 28.738 -0.439 0.000 1.230 41 Q HN 0.264 nan 8.270 nan 0.000 0.450 42 D N 0.085 120.406 120.400 -0.132 0.000 2.324 42 D HA -0.068 4.585 4.640 0.021 0.000 0.235 42 D C -0.058 176.230 176.300 -0.020 0.000 1.095 42 D CA 0.415 54.386 54.000 -0.048 0.000 0.871 42 D CB 0.063 40.883 40.800 0.032 0.000 0.906 42 D HN 0.553 nan 8.370 nan 0.000 0.522 43 H N -3.032 115.977 119.070 -0.102 0.000 3.016 43 H HA 0.323 4.891 4.556 0.021 0.000 0.362 43 H C -1.110 174.162 175.328 -0.093 0.000 1.233 43 H CA -1.000 54.984 56.048 -0.107 0.000 1.124 43 H CB -0.085 29.673 29.762 -0.008 0.000 1.850 43 H HN -0.204 nan 8.280 nan 0.000 0.549 44 Y N -0.168 120.220 120.300 0.147 0.000 2.330 44 Y HA 0.368 4.931 4.550 0.022 0.000 0.341 44 Y C 1.757 177.756 175.900 0.166 0.000 1.278 44 Y CA 1.900 60.069 58.100 0.115 0.000 1.453 44 Y CB 0.743 39.273 38.460 0.117 0.000 1.342 44 Y HN 1.058 nan 8.280 nan 0.000 0.590 45 G N -0.694 108.305 108.800 0.332 0.000 2.255 45 G HA2 0.064 4.037 3.960 0.021 0.000 0.196 45 G HA3 0.064 4.037 3.960 0.021 0.000 0.196 45 G C 0.790 175.827 174.900 0.228 0.000 0.998 45 G CA 0.150 45.405 45.100 0.259 0.000 0.656 45 G HN 1.634 nan 8.290 nan 0.000 0.490 46 G N 0.511 109.429 108.800 0.195 0.000 2.596 46 G HA2 -0.337 3.636 3.960 0.021 0.000 0.304 46 G HA3 -0.337 3.636 3.960 0.021 0.000 0.304 46 G C 0.714 175.729 174.900 0.193 0.000 1.189 46 G CA 1.006 46.220 45.100 0.191 0.000 0.986 46 G HN 0.925 nan 8.290 nan 0.000 0.548 47 E N 1.562 121.904 120.200 0.237 0.000 2.502 47 E HA 0.357 4.720 4.350 0.021 0.000 0.194 47 E C 1.435 178.179 176.600 0.240 0.000 1.062 47 E CA 0.879 57.414 56.400 0.224 0.000 0.867 47 E CB 0.320 30.156 29.700 0.226 0.000 0.888 47 E HN 1.015 nan 8.360 nan 0.000 0.510 48 A N 0.892 123.846 122.820 0.224 0.000 3.253 48 A HA 0.582 4.915 4.320 0.021 0.000 0.290 48 A C 0.368 178.023 177.584 0.119 0.000 0.950 48 A CA -0.247 51.862 52.037 0.120 0.000 0.986 48 A CB 0.117 19.070 19.000 -0.078 0.000 1.104 48 A HN 0.085 nan 8.150 nan 0.000 0.481 49 A N 0.300 123.220 122.820 0.166 0.000 2.386 49 A HA 0.639 4.972 4.320 0.021 0.000 0.246 49 A C 0.583 178.241 177.584 0.123 0.000 1.089 49 A CA 0.064 52.214 52.037 0.187 0.000 0.790 49 A CB 0.170 19.319 19.000 0.249 0.000 1.042 49 A HN 0.628 nan 8.150 nan 0.000 0.497 50 S N -0.729 115.042 115.700 0.118 0.000 2.475 50 S HA 0.579 5.062 4.470 0.021 0.000 0.298 50 S C -0.212 174.421 174.600 0.053 0.000 1.119 50 S CA -0.318 57.933 58.200 0.085 0.000 1.085 50 S CB 1.226 64.480 63.200 0.090 0.000 1.028 50 S HN 1.354 nan 8.310 nan 0.000 0.489 51 V N 0.180 120.117 119.914 0.037 0.000 3.001 51 V HA 0.848 4.981 4.120 0.021 0.000 0.314 51 V C 0.285 176.396 176.094 0.028 0.000 1.099 51 V CA -1.067 61.233 62.300 0.001 0.000 0.989 51 V CB 1.236 33.040 31.823 -0.031 0.000 1.040 51 V HN 0.866 nan 8.190 nan 0.000 0.434 52 T N 0.409 114.974 114.554 0.017 0.000 2.788 52 T HA 0.315 4.678 4.350 0.021 0.000 0.287 52 T C 0.931 175.615 174.700 -0.027 0.000 1.007 52 T CA 0.292 62.420 62.100 0.047 0.000 1.005 52 T CB 1.032 69.923 68.868 0.038 0.000 1.012 52 T HN 0.926 nan 8.240 nan 0.000 0.530 53 L N 1.569 122.742 121.223 -0.082 0.000 2.083 53 L HA -0.029 4.323 4.340 0.021 0.000 0.209 53 L C 2.797 179.604 176.870 -0.106 0.000 1.083 53 L CA 2.482 57.140 54.840 -0.304 0.000 0.752 53 L CB -1.316 40.264 42.059 -0.797 0.000 0.899 53 L HN 0.981 nan 8.230 nan 0.000 0.433 54 S N -1.422 114.253 115.700 -0.042 0.000 2.356 54 S HA -0.272 4.211 4.470 0.021 0.000 0.223 54 S C 1.899 176.530 174.600 0.053 0.000 1.032 54 S CA 1.254 59.474 58.200 0.033 0.000 1.005 54 S CB -0.779 62.417 63.200 -0.006 0.000 0.867 54 S HN 0.646 nan 8.310 nan 0.000 0.449 55 Q N 0.394 120.193 119.800 -0.002 0.000 2.135 55 Q HA -0.051 4.302 4.340 0.021 0.000 0.204 55 Q C 2.231 178.219 176.000 -0.020 0.000 0.981 55 Q CA 1.440 57.230 55.803 -0.021 0.000 0.856 55 Q CB -0.442 28.263 28.738 -0.056 0.000 0.902 55 Q HN 0.500 nan 8.270 nan 0.000 0.425 56 L N -0.503 120.678 121.223 -0.071 0.000 2.046 56 L HA -0.205 4.148 4.340 0.021 0.000 0.208 56 L C 1.831 178.699 176.870 -0.002 0.000 1.077 56 L CA 1.764 56.513 54.840 -0.152 0.000 0.747 56 L CB -0.484 41.235 42.059 -0.566 0.000 0.896 56 L HN 0.169 nan 8.230 nan 0.000 0.432 57 Y N 0.036 120.365 120.300 0.048 0.000 2.145 57 Y HA -0.210 4.352 4.550 0.021 0.000 0.286 57 Y C 2.634 178.623 175.900 0.149 0.000 1.145 57 Y CA 1.730 59.974 58.100 0.239 0.000 1.148 57 Y CB -0.230 38.322 38.460 0.154 0.000 0.981 57 Y HN 0.222 nan 8.280 nan 0.000 0.507 58 E N 0.275 120.598 120.200 0.205 0.000 2.118 58 E HA -0.248 4.115 4.350 0.021 0.000 0.195 58 E C 2.082 178.695 176.600 0.022 0.000 0.992 58 E CA 1.273 57.728 56.400 0.092 0.000 0.804 58 E CB -0.240 29.480 29.700 0.034 0.000 0.741 58 E HN 0.448 nan 8.360 nan 0.000 0.458 59 K N -0.401 119.970 120.400 -0.048 0.000 2.062 59 K HA -0.066 4.267 4.320 0.021 0.000 0.205 59 K C 1.671 178.055 176.600 -0.361 0.000 1.051 59 K CA 1.023 57.141 56.287 -0.281 0.000 0.941 59 K CB 0.004 32.211 32.500 -0.489 0.000 0.719 59 K HN 0.014 nan 8.250 nan 0.000 0.440 60 F N 0.301 120.311 119.950 0.101 0.000 2.717 60 F HA 0.225 4.765 4.527 0.022 0.000 0.297 60 F C 0.220 176.067 175.800 0.078 0.000 1.113 60 F CA -0.347 57.719 58.000 0.110 0.000 1.319 60 F CB 0.715 39.837 39.000 0.202 0.000 1.097 60 F HN -0.328 nan 8.300 nan 0.000 0.595 61 K N 1.402 121.953 120.400 0.253 0.000 2.274 61 K HA 0.264 4.597 4.320 0.021 0.000 0.262 61 K C 0.464 177.140 176.600 0.127 0.000 0.961 61 K CA -0.250 56.147 56.287 0.184 0.000 0.833 61 K CB 1.663 34.329 32.500 0.276 0.000 1.102 61 K HN 0.188 nan 8.250 nan 0.000 0.436 62 Q N 1.297 121.145 119.800 0.080 0.000 1.998 62 Q HA -0.173 4.179 4.340 0.021 0.000 0.209 62 Q C 0.080 176.112 176.000 0.054 0.000 1.002 62 Q CA 1.578 57.412 55.803 0.052 0.000 0.858 62 Q CB -0.005 28.752 28.738 0.032 0.000 0.932 62 Q HN 0.558 nan 8.270 nan 0.000 0.416 63 N N 1.731 120.465 118.700 0.057 0.000 2.626 63 N HA 0.292 5.045 4.740 0.021 0.000 0.242 63 N C -2.767 172.783 175.510 0.068 0.000 1.005 63 N CA -1.205 51.873 53.050 0.047 0.000 0.905 63 N CB 1.097 39.598 38.487 0.024 0.000 1.128 63 N HN 0.062 nan 8.380 nan 0.000 0.512 64 P HA 0.162 nan 4.420 nan 0.000 0.271 64 P C 0.799 178.050 177.300 -0.083 0.000 1.216 64 P CA -0.378 62.765 63.100 0.071 0.000 0.771 64 P CB 1.053 32.816 31.700 0.105 0.000 0.864 65 I N -0.183 120.241 120.570 -0.244 0.000 2.993 65 I HA 0.156 4.339 4.170 0.021 0.000 0.286 65 I C 0.685 176.672 176.117 -0.216 0.000 1.215 65 I CA -0.581 60.579 61.300 -0.233 0.000 1.393 65 I CB 0.013 37.848 38.000 -0.274 0.000 1.371 65 I HN 0.340 nan 8.210 nan 0.000 0.602 66 S N 2.873 118.490 115.700 -0.138 0.000 2.584 66 S HA 0.112 4.594 4.470 0.021 0.000 0.270 66 S C 0.900 175.434 174.600 -0.110 0.000 1.346 66 S CA -0.419 57.721 58.200 -0.101 0.000 1.018 66 S CB 1.294 64.454 63.200 -0.067 0.000 0.899 66 S HN 0.887 nan 8.310 nan 0.000 0.542 67 K N 1.030 121.384 120.400 -0.078 0.000 2.074 67 K HA -0.210 4.122 4.320 0.021 0.000 0.209 67 K C 2.000 178.569 176.600 -0.051 0.000 1.048 67 K CA 1.995 58.245 56.287 -0.061 0.000 0.926 67 K CB -0.249 32.228 32.500 -0.037 0.000 0.713 67 K HN 0.799 nan 8.250 nan 0.000 0.444 68 E N 0.161 120.334 120.200 -0.045 0.000 2.072 68 E HA -0.185 4.178 4.350 0.021 0.000 0.191 68 E C 2.029 178.601 176.600 -0.048 0.000 0.985 68 E CA 1.122 57.500 56.400 -0.036 0.000 0.801 68 E CB 0.045 29.727 29.700 -0.030 0.000 0.750 68 E HN 0.382 nan 8.360 nan 0.000 0.452 69 E N 0.513 120.674 120.200 -0.065 0.000 2.038 69 E HA -0.228 4.135 4.350 0.021 0.000 0.195 69 E C 2.244 178.788 176.600 -0.093 0.000 1.000 69 E CA 0.890 57.241 56.400 -0.082 0.000 0.803 69 E CB -0.071 29.574 29.700 -0.093 0.000 0.750 69 E HN 0.086 nan 8.360 nan 0.000 0.448 70 R N 0.802 121.252 120.500 -0.083 0.000 2.066 70 R HA -0.136 4.217 4.340 0.021 0.000 0.232 70 R C 2.023 178.327 176.300 0.007 0.000 1.131 70 R CA 1.341 57.428 56.100 -0.022 0.000 0.955 70 R CB 0.030 30.280 30.300 -0.084 0.000 0.851 70 R HN 0.194 nan 8.270 nan 0.000 0.432 71 E N -0.154 120.042 120.200 -0.006 0.000 2.208 71 E HA -0.123 4.239 4.350 0.021 0.000 0.193 71 E C 1.940 178.560 176.600 0.033 0.000 0.988 71 E CA 1.380 57.799 56.400 0.032 0.000 0.828 71 E CB 0.107 29.823 29.700 0.026 0.000 0.763 71 E HN 0.402 nan 8.360 nan 0.000 0.478 72 S N 0.970 116.663 115.700 -0.013 0.000 2.377 72 S HA -0.046 4.437 4.470 0.021 0.000 0.223 72 S C 1.896 176.461 174.600 -0.058 0.000 1.030 72 S CA 0.524 58.712 58.200 -0.020 0.000 0.970 72 S CB -0.004 63.175 63.200 -0.034 0.000 0.830 72 S HN 0.042 nan 8.310 nan 0.000 0.473 73 K N -0.130 120.163 120.400 -0.180 0.000 2.031 73 K HA 0.093 4.426 4.320 0.021 0.000 0.205 73 K C 1.076 177.401 176.600 -0.459 0.000 1.049 73 K CA 1.454 57.472 56.287 -0.449 0.000 0.939 73 K CB -0.179 31.826 32.500 -0.826 0.000 0.717 73 K HN 0.496 nan 8.250 nan 0.000 0.438 74 F N -1.032 118.957 119.950 0.065 0.000 2.789 74 F HA 0.272 4.811 4.527 0.021 0.000 0.320 74 F C 0.937 176.865 175.800 0.213 0.000 1.079 74 F CA 0.253 58.241 58.000 -0.021 0.000 1.205 74 F CB 1.035 39.849 39.000 -0.310 0.000 1.046 74 F HN 0.142 nan 8.300 nan 0.000 0.586 75 G N 0.973 109.953 108.800 0.300 0.000 2.526 75 G HA2 -0.133 3.840 3.960 0.021 0.000 0.250 75 G HA3 -0.133 3.840 3.960 0.021 0.000 0.250 75 G C -0.760 174.289 174.900 0.248 0.000 1.289 75 G CA -1.145 44.135 45.100 0.301 0.000 0.947 75 G HN 0.061 nan 8.290 nan 0.000 0.517 76 K N 0.002 120.551 120.400 0.248 0.000 2.174 76 K HA 0.314 4.647 4.320 0.021 0.000 0.275 76 K C 0.586 177.346 176.600 0.266 0.000 1.015 76 K CA -0.483 55.916 56.287 0.187 0.000 0.933 76 K CB 1.093 33.675 32.500 0.137 0.000 1.025 76 K HN 0.426 nan 8.250 nan 0.000 0.463 77 D N 2.165 122.662 120.400 0.161 0.000 2.203 77 D HA -0.193 4.460 4.640 0.021 0.000 0.199 77 D C 1.798 178.235 176.300 0.228 0.000 0.997 77 D CA 1.366 55.467 54.000 0.168 0.000 0.863 77 D CB 0.140 40.986 40.800 0.077 0.000 0.928 77 D HN 0.543 nan 8.370 nan 0.000 0.458 78 R N 0.228 120.833 120.500 0.175 0.000 2.241 78 R HA -0.078 4.274 4.340 0.021 0.000 0.224 78 R C 0.615 177.010 176.300 0.158 0.000 1.101 78 R CA 1.128 57.311 56.100 0.139 0.000 0.995 78 R CB -0.088 30.270 30.300 0.097 0.000 0.870 78 R HN 0.009 nan 8.270 nan 0.000 0.463 79 D N -0.507 120.019 120.400 0.211 0.000 2.350 79 D HA 0.041 4.694 4.640 0.021 0.000 0.213 79 D C -0.715 175.553 176.300 -0.052 0.000 1.031 79 D CA 0.450 54.502 54.000 0.087 0.000 0.861 79 D CB 0.130 40.963 40.800 0.055 0.000 0.926 79 D HN 0.200 nan 8.370 nan 0.000 0.520 80 W N 1.715 123.041 121.300 0.042 0.000 2.318 80 W HA 0.395 5.071 4.660 0.026 0.000 0.315 80 W C -0.043 176.490 176.519 0.024 0.000 1.033 80 W CA -0.685 56.669 57.345 0.015 0.000 1.275 80 W CB 0.717 30.163 29.460 -0.023 0.000 1.250 80 W HN -0.303 nan 8.180 nan 0.000 0.421 81 N N 3.480 122.284 118.700 0.174 0.000 2.804 81 N HA 0.181 4.934 4.740 0.021 0.000 0.251 81 N C -1.311 174.278 175.510 0.131 0.000 1.250 81 N CA -0.311 52.826 53.050 0.145 0.000 0.820 81 N CB 1.591 40.164 38.487 0.144 0.000 1.156 81 N HN 0.053 nan 8.380 nan 0.000 0.512 82 V N 1.541 121.533 119.914 0.129 0.000 2.353 82 V HA 0.103 4.236 4.120 0.021 0.000 0.264 82 V C 0.317 176.454 176.094 0.071 0.000 1.049 82 V CA -0.701 61.655 62.300 0.093 0.000 0.896 82 V CB 0.537 32.391 31.823 0.052 0.000 1.025 82 V HN 0.324 nan 8.190 nan 0.000 0.475 83 D N 4.140 124.592 120.400 0.086 0.000 2.458 83 D HA 0.106 4.759 4.640 0.021 0.000 0.243 83 D C 1.125 177.450 176.300 0.042 0.000 1.146 83 D CA 0.122 54.166 54.000 0.074 0.000 0.877 83 D CB 1.809 42.670 40.800 0.101 0.000 1.176 83 D HN 0.337 nan 8.370 nan 0.000 0.461 84 L N 1.957 123.215 121.223 0.059 0.000 2.109 84 L HA -0.004 4.348 4.340 0.021 0.000 0.207 84 L C 1.109 178.002 176.870 0.037 0.000 1.086 84 L CA 0.966 55.854 54.840 0.081 0.000 0.760 84 L CB -0.040 42.098 42.059 0.132 0.000 0.910 84 L HN 0.328 nan 8.230 nan 0.000 0.437 85 I N 1.051 121.620 120.570 -0.002 0.000 2.750 85 I HA 0.220 4.403 4.170 0.021 0.000 0.279 85 I C -2.336 173.704 176.117 -0.128 0.000 1.206 85 I CA -1.658 59.602 61.300 -0.067 0.000 1.101 85 I CB 0.941 38.901 38.000 -0.068 0.000 1.431 85 I HN -0.125 nan 8.210 nan 0.000 0.551 86 P HA 0.292 nan 4.420 nan 0.000 0.276 86 P C -0.892 176.142 177.300 -0.444 0.000 1.230 86 P CA -0.220 62.765 63.100 -0.192 0.000 0.776 86 P CB 1.189 32.756 31.700 -0.222 0.000 0.888 87 K N 2.291 122.369 120.400 -0.537 0.000 2.502 87 K HA 0.472 4.805 4.320 0.021 0.000 0.257 87 K C -0.569 175.613 176.600 -0.697 0.000 0.938 87 K CA -0.607 55.145 56.287 -0.891 0.000 0.819 87 K CB 1.981 33.693 32.500 -1.313 0.000 1.333 87 K HN 0.331 nan 8.250 nan 0.000 0.434 88 F N 1.406 121.162 119.950 -0.323 0.000 2.378 88 F HA 0.385 4.935 4.527 0.038 0.000 0.325 88 F C 0.163 176.104 175.800 0.234 0.000 1.097 88 F CA -1.291 56.714 58.000 0.008 0.000 1.079 88 F CB 0.942 39.868 39.000 -0.122 0.000 1.240 88 F HN 0.171 nan 8.300 nan 0.000 0.519 89 L N 3.505 125.120 121.223 0.652 0.000 2.296 89 L HA 0.437 4.790 4.340 0.021 0.000 0.286 89 L C -0.393 176.703 176.870 0.376 0.000 1.023 89 L CA -0.858 54.295 54.840 0.520 0.000 0.812 89 L CB 1.231 43.466 42.059 0.293 0.000 1.223 89 L HN 0.603 nan 8.230 nan 0.000 0.421 90 M N 5.548 125.323 119.600 0.292 0.000 2.292 90 M HA 0.309 4.801 4.480 0.021 0.000 0.342 90 M C 1.202 177.501 176.300 -0.002 0.000 1.538 90 M CA 0.816 56.170 55.300 0.089 0.000 1.163 90 M CB 0.631 33.265 32.600 0.056 0.000 1.823 90 M HN 0.814 nan 8.290 nan 0.000 0.462 91 A N 4.942 127.732 122.820 -0.051 0.000 1.903 91 A HA -0.225 4.107 4.320 0.021 0.000 0.219 91 A C 1.604 179.147 177.584 -0.069 0.000 1.191 91 A CA 2.394 54.413 52.037 -0.029 0.000 0.638 91 A CB -0.841 18.157 19.000 -0.004 0.000 0.823 91 A HN 0.956 nan 8.150 nan 0.000 0.451 92 N N -0.649 117.988 118.700 -0.104 0.000 2.270 92 N HA 0.190 4.942 4.740 0.021 0.000 0.198 92 N C 0.836 176.302 175.510 -0.074 0.000 1.117 92 N CA -0.012 52.979 53.050 -0.098 0.000 0.845 92 N CB 0.261 38.676 38.487 -0.120 0.000 0.980 92 N HN 0.480 nan 8.380 nan 0.000 0.486 93 G N 0.687 109.453 108.800 -0.057 0.000 2.684 93 G HA2 -0.036 3.937 3.960 0.021 0.000 0.255 93 G HA3 -0.036 3.937 3.960 0.021 0.000 0.255 93 G C 0.658 175.539 174.900 -0.032 0.000 1.219 93 G CA -0.272 44.808 45.100 -0.033 0.000 0.901 93 G HN 0.133 nan 8.290 nan 0.000 0.548 94 E N -0.882 119.304 120.200 -0.023 0.000 2.085 94 E HA -0.181 4.181 4.350 0.021 0.000 0.194 94 E C 2.452 179.031 176.600 -0.035 0.000 0.994 94 E CA 0.825 57.207 56.400 -0.030 0.000 0.801 94 E CB -0.101 29.584 29.700 -0.025 0.000 0.743 94 E HN 0.333 nan 8.360 nan 0.000 0.453 95 L N 1.113 122.322 121.223 -0.023 0.000 2.083 95 L HA -0.193 4.160 4.340 0.021 0.000 0.209 95 L C 2.587 179.413 176.870 -0.074 0.000 1.083 95 L CA 2.392 57.205 54.840 -0.046 0.000 0.752 95 L CB -0.957 41.074 42.059 -0.047 0.000 0.899 95 L HN 0.218 nan 8.230 nan 0.000 0.433 96 T N -3.257 111.243 114.554 -0.090 0.000 2.684 96 T HA -0.230 4.132 4.350 0.021 0.000 0.267 96 T C 1.744 176.405 174.700 -0.065 0.000 1.036 96 T CA 1.940 63.965 62.100 -0.124 0.000 1.148 96 T CB -1.099 67.698 68.868 -0.119 0.000 0.863 96 T HN 0.550 nan 8.240 nan 0.000 0.436 97 N N 1.113 119.786 118.700 -0.044 0.000 2.104 97 N HA 0.019 4.772 4.740 0.021 0.000 0.190 97 N C 1.938 177.453 175.510 0.007 0.000 1.024 97 N CA 1.430 54.468 53.050 -0.020 0.000 0.853 97 N CB -0.411 38.056 38.487 -0.033 0.000 1.008 97 N HN 0.395 nan 8.380 nan 0.000 0.424 98 I N 0.929 121.492 120.570 -0.012 0.000 2.252 98 I HA -0.239 3.944 4.170 0.021 0.000 0.245 98 I C 1.996 178.170 176.117 0.094 0.000 1.102 98 I CA 0.990 62.297 61.300 0.011 0.000 1.385 98 I CB -0.170 37.813 38.000 -0.028 0.000 1.064 98 I HN 0.159 nan 8.210 nan 0.000 0.414 99 L N 0.193 121.450 121.223 0.057 0.000 2.093 99 L HA -0.192 4.161 4.340 0.021 0.000 0.208 99 L C 2.497 179.400 176.870 0.056 0.000 1.085 99 L CA 1.387 56.277 54.840 0.083 0.000 0.755 99 L CB -0.381 41.696 42.059 0.031 0.000 0.904 99 L HN 0.220 nan 8.230 nan 0.000 0.435 100 I N -0.796 119.795 120.570 0.035 0.000 2.252 100 I HA -0.331 3.852 4.170 0.021 0.000 0.245 100 I C 2.600 178.741 176.117 0.041 0.000 1.102 100 I CA 1.333 62.646 61.300 0.022 0.000 1.385 100 I CB -0.391 37.617 38.000 0.013 0.000 1.064 100 I HN 0.300 nan 8.210 nan 0.000 0.414 101 H N 1.109 120.174 119.070 -0.008 0.000 2.319 101 H HA -0.223 4.345 4.556 0.020 0.000 0.297 101 H C 2.341 177.679 175.328 0.015 0.000 1.097 101 H CA 2.592 58.639 56.048 -0.002 0.000 1.285 101 H CB -0.208 29.545 29.762 -0.014 0.000 1.368 101 H HN 0.387 nan 8.280 nan 0.000 0.495 102 T N -3.204 111.382 114.554 0.054 0.000 2.995 102 T HA -0.091 4.272 4.350 0.021 0.000 0.269 102 T C 1.009 175.692 174.700 -0.027 0.000 1.091 102 T CA 1.097 63.216 62.100 0.032 0.000 1.128 102 T CB -0.191 68.823 68.868 0.244 0.000 0.891 102 T HN 0.573 nan 8.240 nan 0.000 0.492 103 D N -0.938 119.428 120.400 -0.057 0.000 3.041 103 D HA -0.144 4.509 4.640 0.021 0.000 0.220 103 D C 0.715 176.905 176.300 -0.184 0.000 1.157 103 D CA 0.725 54.662 54.000 -0.104 0.000 0.876 103 D CB -1.750 38.999 40.800 -0.084 0.000 1.107 103 D HN 0.337 nan 8.370 nan 0.000 0.422 104 V N 0.101 119.891 119.914 -0.207 0.000 2.913 104 V HA -0.144 3.989 4.120 0.021 0.000 0.260 104 V C 2.296 178.266 176.094 -0.207 0.000 1.098 104 V CA 2.532 64.641 62.300 -0.319 0.000 1.121 104 V CB -0.447 30.863 31.823 -0.856 0.000 0.714 104 V HN 0.618 nan 8.190 nan 0.000 0.487 105 T N -0.823 113.651 114.554 -0.133 0.000 3.098 105 T HA -0.168 4.195 4.350 0.021 0.000 0.266 105 T C 1.719 176.323 174.700 -0.160 0.000 1.145 105 T CA 1.037 63.108 62.100 -0.048 0.000 1.092 105 T CB -0.544 68.340 68.868 0.028 0.000 0.908 105 T HN 0.767 nan 8.240 nan 0.000 0.526 106 R N -0.044 120.231 120.500 -0.375 0.000 2.236 106 R HA 0.055 4.407 4.340 0.021 0.000 0.208 106 R C 1.166 177.136 176.300 -0.551 0.000 1.036 106 R CA 0.776 56.571 56.100 -0.508 0.000 1.001 106 R CB -0.545 29.362 30.300 -0.654 0.000 0.896 106 R HN 0.530 nan 8.270 nan 0.000 0.464 107 Y N 0.110 120.347 120.300 -0.105 0.000 2.535 107 Y HA 0.318 4.881 4.550 0.021 0.000 0.264 107 Y C 0.488 176.314 175.900 -0.123 0.000 1.087 107 Y CA -0.756 57.271 58.100 -0.121 0.000 1.285 107 Y CB 1.071 39.432 38.460 -0.165 0.000 1.200 107 Y HN -0.202 nan 8.280 nan 0.000 0.514 108 V N 1.313 121.215 119.914 -0.019 0.000 2.417 108 V HA 0.226 4.359 4.120 0.021 0.000 0.291 108 V C -1.132 174.888 176.094 -0.122 0.000 1.024 108 V CA -0.790 61.439 62.300 -0.118 0.000 0.861 108 V CB 1.654 33.364 31.823 -0.188 0.000 0.985 108 V HN 0.022 nan 8.190 nan 0.000 0.436 109 D N 3.638 123.936 120.400 -0.170 0.000 2.460 109 D HA 0.392 5.045 4.640 0.021 0.000 0.232 109 D C -0.775 175.429 176.300 -0.160 0.000 1.079 109 D CA -0.313 53.631 54.000 -0.094 0.000 0.864 109 D CB 0.537 41.308 40.800 -0.049 0.000 1.048 109 D HN 0.262 nan 8.370 nan 0.000 0.523 110 F N 2.821 122.772 119.950 0.001 0.000 2.445 110 F HA 0.251 4.788 4.527 0.016 0.000 0.359 110 F C 1.147 176.944 175.800 -0.005 0.000 1.101 110 F CA -0.181 57.838 58.000 0.031 0.000 1.177 110 F CB 0.874 39.909 39.000 0.058 0.000 1.110 110 F HN 0.066 nan 8.300 nan 0.000 0.522 111 K N 3.738 124.264 120.400 0.211 0.000 2.207 111 K HA 0.248 4.580 4.320 0.021 0.000 0.255 111 K C -0.292 176.447 176.600 0.233 0.000 0.941 111 K CA -0.763 55.578 56.287 0.090 0.000 0.825 111 K CB 1.108 33.545 32.500 -0.106 0.000 1.119 111 K HN 0.598 nan 8.250 nan 0.000 0.430 112 Q N 1.972 121.770 119.800 -0.003 0.000 2.283 112 Q HA -0.009 4.344 4.340 0.021 0.000 0.301 112 Q C -0.534 175.558 176.000 0.153 0.000 1.063 112 Q CA 0.221 56.042 55.803 0.029 0.000 0.952 112 Q CB 0.862 29.556 28.738 -0.074 0.000 1.166 112 Q HN 0.355 nan 8.270 nan 0.000 0.381 113 V N 3.044 123.005 119.914 0.079 0.000 2.583 113 V HA -0.026 4.107 4.120 0.021 0.000 0.287 113 V C 1.011 177.115 176.094 0.017 0.000 1.051 113 V CA 0.295 62.579 62.300 -0.026 0.000 1.010 113 V CB 1.646 33.223 31.823 -0.409 0.000 0.988 113 V HN 0.886 nan 8.190 nan 0.000 0.478 114 S N 2.707 118.437 115.700 0.050 0.000 2.453 114 S HA 0.155 4.637 4.470 0.021 0.000 0.231 114 S C 0.664 175.322 174.600 0.097 0.000 1.005 114 S CA 0.878 59.121 58.200 0.072 0.000 0.949 114 S CB 0.156 63.408 63.200 0.087 0.000 0.774 114 S HN 1.025 nan 8.310 nan 0.000 0.510 115 G N -0.248 108.630 108.800 0.131 0.000 2.684 115 G HA2 0.560 4.533 3.960 0.021 0.000 0.290 115 G HA3 0.560 4.533 3.960 0.021 0.000 0.290 115 G C -1.619 173.431 174.900 0.249 0.000 1.425 115 G CA -0.416 44.813 45.100 0.214 0.000 0.822 115 G HN 0.023 nan 8.290 nan 0.000 0.482 116 S N -0.482 115.326 115.700 0.180 0.000 2.736 116 S HA 0.730 5.213 4.470 0.021 0.000 0.285 116 S C -1.732 172.916 174.600 0.080 0.000 1.163 116 S CA -0.541 57.822 58.200 0.272 0.000 1.025 116 S CB 0.489 63.885 63.200 0.326 0.000 1.030 116 S HN 0.442 nan 8.310 nan 0.000 0.486 117 Y N 1.814 122.218 120.300 0.173 0.000 2.570 117 Y HA 0.760 5.323 4.550 0.021 0.000 0.345 117 Y C -0.085 175.903 175.900 0.147 0.000 1.014 117 Y CA -0.809 57.368 58.100 0.129 0.000 1.063 117 Y CB 1.932 40.447 38.460 0.090 0.000 1.272 117 Y HN 0.449 nan 8.280 nan 0.000 0.477 118 V N 3.125 123.206 119.914 0.279 0.000 2.789 118 V HA 0.501 4.633 4.120 0.021 0.000 0.311 118 V C -1.575 174.698 176.094 0.299 0.000 1.073 118 V CA -1.077 61.372 62.300 0.249 0.000 0.921 118 V CB 1.799 33.724 31.823 0.170 0.000 1.009 118 V HN 0.625 nan 8.190 nan 0.000 0.426 119 F N 6.162 126.186 119.950 0.123 0.000 2.404 119 F HA 0.653 5.192 4.527 0.020 0.000 0.345 119 F C -0.034 175.841 175.800 0.125 0.000 1.110 119 F CA -0.038 58.025 58.000 0.105 0.000 1.130 119 F CB 0.726 39.746 39.000 0.034 0.000 1.129 119 F HN 0.525 nan 8.300 nan 0.000 0.500 120 K N 5.724 125.904 120.400 -0.366 0.000 2.601 120 K HA 0.212 4.544 4.320 0.021 0.000 0.249 120 K C -0.810 175.541 176.600 -0.416 0.000 0.966 120 K CA -0.493 55.659 56.287 -0.226 0.000 0.827 120 K CB 1.200 33.674 32.500 -0.044 0.000 1.178 120 K HN 0.831 nan 8.250 nan 0.000 0.437 121 Q N 2.222 121.830 119.800 -0.320 0.000 2.434 121 Q HA -0.281 4.071 4.340 0.021 0.000 0.299 121 Q C 0.556 176.401 176.000 -0.260 0.000 1.286 121 Q CA 1.203 56.902 55.803 -0.174 0.000 0.872 121 Q CB -1.459 27.235 28.738 -0.073 0.000 1.193 121 Q HN 1.202 nan 8.270 nan 0.000 0.466 122 G N -1.434 107.009 108.800 -0.594 0.000 2.232 122 G HA2 -0.263 3.710 3.960 0.021 0.000 0.226 122 G HA3 -0.263 3.710 3.960 0.021 0.000 0.226 122 G C 0.107 174.790 174.900 -0.362 0.000 0.996 122 G CA 0.265 45.196 45.100 -0.282 0.000 0.626 122 G HN 0.226 nan 8.290 nan 0.000 0.509 123 K N 0.129 120.202 120.400 -0.545 0.000 2.352 123 K HA 0.763 5.095 4.320 0.021 0.000 0.240 123 K C -0.079 176.235 176.600 -0.476 0.000 1.017 123 K CA -0.741 55.290 56.287 -0.425 0.000 0.851 123 K CB 2.205 34.441 32.500 -0.440 0.000 1.261 123 K HN 0.481 nan 8.250 nan 0.000 0.451 124 I N -1.419 118.924 120.570 -0.380 0.000 2.493 124 I HA 0.533 4.716 4.170 0.021 0.000 0.298 124 I C -1.375 174.575 176.117 -0.279 0.000 0.998 124 I CA -0.795 60.419 61.300 -0.142 0.000 1.137 124 I CB 1.012 39.044 38.000 0.052 0.000 1.310 124 I HN 0.416 nan 8.210 nan 0.000 0.445 125 Y N 2.475 122.873 120.300 0.162 0.000 2.512 125 Y HA 0.469 5.030 4.550 0.018 0.000 0.348 125 Y C -0.211 175.620 175.900 -0.115 0.000 0.990 125 Y CA -1.096 57.037 58.100 0.055 0.000 1.033 125 Y CB 1.697 40.088 38.460 -0.115 0.000 1.259 125 Y HN 0.454 nan 8.280 nan 0.000 0.461 126 K N 1.427 121.677 120.400 -0.251 0.000 2.489 126 K HA 0.165 4.498 4.320 0.021 0.000 0.278 126 K C -0.716 175.711 176.600 -0.288 0.000 1.000 126 K CA -0.117 55.825 56.287 -0.575 0.000 1.012 126 K CB 0.453 32.699 32.500 -0.423 0.000 0.903 126 K HN 0.351 nan 8.250 nan 0.000 0.485 127 V N 6.764 126.546 119.914 -0.220 0.000 2.439 127 V HA 0.069 4.202 4.120 0.021 0.000 0.271 127 V C -1.769 174.295 176.094 -0.050 0.000 1.040 127 V CA -1.452 60.775 62.300 -0.122 0.000 1.002 127 V CB 0.366 32.220 31.823 0.052 0.000 1.000 127 V HN 0.711 nan 8.190 nan 0.000 0.477 128 P HA 0.276 nan 4.420 nan 0.000 0.281 128 P C -0.002 177.367 177.300 0.114 0.000 1.286 128 P CA -0.180 62.928 63.100 0.014 0.000 0.772 128 P CB 1.538 33.238 31.700 -0.000 0.000 0.862 129 A N 3.685 126.573 122.820 0.113 0.000 2.431 129 A HA 0.208 4.541 4.320 0.021 0.000 0.239 129 A C 0.465 178.099 177.584 0.083 0.000 1.230 129 A CA 0.084 52.215 52.037 0.156 0.000 0.928 129 A CB -0.429 18.690 19.000 0.199 0.000 1.006 129 A HN 0.679 nan 8.150 nan 0.000 0.520 130 N N -1.971 116.765 118.700 0.060 0.000 2.732 130 N HA 0.279 5.031 4.740 0.021 0.000 0.259 130 N C -0.073 175.466 175.510 0.048 0.000 1.402 130 N CA -0.463 52.611 53.050 0.039 0.000 0.829 130 N CB 0.322 38.819 38.487 0.017 0.000 1.495 130 N HN -0.037 nan 8.380 nan 0.000 0.511 131 E N -0.091 120.135 120.200 0.043 0.000 2.118 131 E HA -0.121 4.242 4.350 0.021 0.000 0.195 131 E C 1.108 177.735 176.600 0.045 0.000 0.992 131 E CA 1.590 58.022 56.400 0.053 0.000 0.804 131 E CB -0.390 29.340 29.700 0.050 0.000 0.741 131 E HN 0.573 nan 8.360 nan 0.000 0.458 132 I N 1.252 121.842 120.570 0.032 0.000 2.179 132 I HA -0.268 3.914 4.170 0.021 0.000 0.242 132 I C 2.314 178.443 176.117 0.021 0.000 1.088 132 I CA 1.350 62.665 61.300 0.024 0.000 1.357 132 I CB -0.393 37.617 38.000 0.017 0.000 1.051 132 I HN 0.053 nan 8.210 nan 0.000 0.409 133 E N 1.050 121.261 120.200 0.019 0.000 2.153 133 E HA -0.196 4.167 4.350 0.021 0.000 0.194 133 E C 2.382 178.988 176.600 0.010 0.000 0.988 133 E CA 1.193 57.597 56.400 0.008 0.000 0.811 133 E CB -0.161 29.542 29.700 0.005 0.000 0.746 133 E HN 0.546 nan 8.360 nan 0.000 0.466 134 A N 1.865 124.706 122.820 0.036 0.000 1.902 134 A HA -0.161 4.172 4.320 0.021 0.000 0.217 134 A C 2.251 179.856 177.584 0.035 0.000 1.181 134 A CA 1.278 53.347 52.037 0.052 0.000 0.623 134 A CB -0.785 18.271 19.000 0.093 0.000 0.818 134 A HN 0.395 nan 8.150 nan 0.000 0.443 135 I N -1.858 118.732 120.570 0.034 0.000 3.001 135 I HA -0.033 4.149 4.170 0.021 0.000 0.268 135 I C 1.812 177.934 176.117 0.008 0.000 1.267 135 I CA 1.616 62.932 61.300 0.026 0.000 1.472 135 I CB -0.211 37.809 38.000 0.033 0.000 1.089 135 I HN 0.333 nan 8.210 nan 0.000 0.468 136 S N -0.081 115.620 115.700 0.002 0.000 2.539 136 S HA 0.126 4.609 4.470 0.021 0.000 0.221 136 S C 0.953 175.543 174.600 -0.017 0.000 0.987 136 S CA -0.222 57.974 58.200 -0.005 0.000 0.929 136 S CB -0.169 63.030 63.200 -0.000 0.000 0.832 136 S HN 0.420 nan 8.310 nan 0.000 0.492 137 S N 2.849 118.529 115.700 -0.034 0.000 2.474 137 S HA 0.410 4.893 4.470 0.021 0.000 0.276 137 S C -1.991 172.553 174.600 -0.094 0.000 1.227 137 S CA -1.346 56.812 58.200 -0.069 0.000 1.050 137 S CB 0.903 64.035 63.200 -0.115 0.000 0.939 137 S HN 0.161 nan 8.310 nan 0.000 0.490 138 P HA 0.067 nan 4.420 nan 0.000 0.239 138 P C 1.104 178.177 177.300 -0.378 0.000 1.184 138 P CA 0.383 63.419 63.100 -0.107 0.000 0.760 138 P CB 0.073 31.834 31.700 0.103 0.000 0.884 139 L N -2.305 118.614 121.223 -0.506 0.000 2.191 139 L HA -0.038 4.315 4.340 0.021 0.000 0.212 139 L C 1.172 177.849 176.870 -0.321 0.000 1.103 139 L CA 1.165 55.622 54.840 -0.638 0.000 0.769 139 L CB -0.251 41.409 42.059 -0.665 0.000 0.908 139 L HN 0.087 nan 8.230 nan 0.000 0.438 140 M N -1.920 117.563 119.600 -0.196 0.000 2.518 140 M HA 0.389 4.882 4.480 0.021 0.000 0.300 140 M C 0.318 176.557 176.300 -0.102 0.000 1.175 140 M CA -0.466 54.776 55.300 -0.096 0.000 0.890 140 M CB 1.825 34.416 32.600 -0.016 0.000 1.710 140 M HN -0.121 nan 8.290 nan 0.000 0.453 141 G N 0.805 109.547 108.800 -0.098 0.000 2.684 141 G HA2 0.330 4.303 3.960 0.021 0.000 0.255 141 G HA3 0.330 4.303 3.960 0.021 0.000 0.255 141 G C 0.858 175.662 174.900 -0.160 0.000 1.219 141 G CA -0.537 44.478 45.100 -0.142 0.000 0.901 141 G HN 0.951 nan 8.290 nan 0.000 0.548 142 I N -2.788 117.611 120.570 -0.285 0.000 2.286 142 I HA -0.067 4.116 4.170 0.021 0.000 0.248 142 I C 2.166 178.203 176.117 -0.134 0.000 1.115 142 I CA 1.383 62.527 61.300 -0.260 0.000 1.392 142 I CB -0.394 37.401 38.000 -0.341 0.000 1.065 142 I HN 0.439 nan 8.210 nan 0.000 0.418 143 F N 1.197 121.146 119.950 -0.001 0.000 2.234 143 F HA -0.019 4.521 4.527 0.021 0.000 0.296 143 F C 2.709 178.515 175.800 0.009 0.000 1.089 143 F CA 0.398 58.400 58.000 0.004 0.000 1.343 143 F CB -0.407 38.591 39.000 -0.004 0.000 1.040 143 F HN -0.024 nan 8.300 nan 0.000 0.498 144 E N 1.238 121.521 120.200 0.139 0.000 2.077 144 E HA -0.185 4.178 4.350 0.021 0.000 0.193 144 E C 2.000 178.645 176.600 0.075 0.000 0.989 144 E CA 1.029 57.477 56.400 0.081 0.000 0.800 144 E CB -0.325 29.393 29.700 0.030 0.000 0.746 144 E HN 0.430 nan 8.360 nan 0.000 0.452 145 K N 0.340 120.771 120.400 0.052 0.000 2.059 145 K HA -0.185 4.148 4.320 0.021 0.000 0.212 145 K C 2.257 178.910 176.600 0.088 0.000 1.050 145 K CA 1.590 57.910 56.287 0.055 0.000 0.927 145 K CB -0.128 32.386 32.500 0.023 0.000 0.714 145 K HN 0.006 nan 8.250 nan 0.000 0.447 146 R N 0.069 120.634 120.500 0.109 0.000 2.119 146 R HA 0.015 4.367 4.340 0.021 0.000 0.222 146 R C 2.308 178.693 176.300 0.142 0.000 1.088 146 R CA 0.758 56.932 56.100 0.124 0.000 0.984 146 R CB -0.026 30.357 30.300 0.138 0.000 0.884 146 R HN 0.141 nan 8.270 nan 0.000 0.447 147 R N 0.019 120.606 120.500 0.145 0.000 2.075 147 R HA -0.080 4.272 4.340 0.021 0.000 0.232 147 R C 2.146 178.555 176.300 0.181 0.000 1.126 147 R CA 1.443 57.645 56.100 0.171 0.000 0.963 147 R CB -0.287 30.093 30.300 0.134 0.000 0.858 147 R HN 0.093 nan 8.270 nan 0.000 0.435 148 M N 1.617 121.299 119.600 0.136 0.000 2.159 148 M HA -0.146 4.347 4.480 0.021 0.000 0.263 148 M C 2.084 178.501 176.300 0.194 0.000 1.063 148 M CA 1.681 57.073 55.300 0.154 0.000 1.110 148 M CB -0.135 32.552 32.600 0.144 0.000 1.374 148 M HN -0.084 nan 8.290 nan 0.000 0.411 149 K N -0.172 120.320 120.400 0.154 0.000 2.057 149 K HA -0.202 4.131 4.320 0.021 0.000 0.207 149 K C 1.866 178.555 176.600 0.148 0.000 1.049 149 K CA 1.646 58.013 56.287 0.134 0.000 0.931 149 K CB -0.111 32.455 32.500 0.110 0.000 0.714 149 K HN 0.370 nan 8.250 nan 0.000 0.440 150 K N -0.259 120.253 120.400 0.187 0.000 2.057 150 K HA -0.139 4.194 4.320 0.021 0.000 0.206 150 K C 2.038 178.751 176.600 0.187 0.000 1.050 150 K CA 1.425 57.858 56.287 0.242 0.000 0.935 150 K CB -0.289 32.410 32.500 0.331 0.000 0.715 150 K HN 0.143 nan 8.250 nan 0.000 0.439 151 F N 1.995 121.848 119.950 -0.163 0.000 2.095 151 F HA -0.188 4.350 4.527 0.019 0.000 0.298 151 F C 1.739 177.475 175.800 -0.107 0.000 1.104 151 F CA 1.430 59.111 58.000 -0.532 0.000 1.232 151 F CB -0.156 38.577 39.000 -0.446 0.000 0.987 151 F HN -0.108 nan 8.300 nan 0.000 0.475 152 L N -0.263 120.941 121.223 -0.031 0.000 2.156 152 L HA -0.131 4.222 4.340 0.021 0.000 0.208 152 L C 2.330 179.163 176.870 -0.061 0.000 1.095 152 L CA 1.175 55.957 54.840 -0.096 0.000 0.770 152 L CB -0.729 41.354 42.059 0.040 0.000 0.914 152 L HN 0.156 nan 8.230 nan 0.000 0.439 153 E N -0.541 119.683 120.200 0.040 0.000 2.085 153 E HA -0.286 4.077 4.350 0.021 0.000 0.194 153 E C 1.867 178.546 176.600 0.132 0.000 0.994 153 E CA 1.696 58.149 56.400 0.088 0.000 0.801 153 E CB -0.183 29.600 29.700 0.139 0.000 0.743 153 E HN 0.510 nan 8.360 nan 0.000 0.453 154 W N 1.364 122.634 121.300 -0.051 0.000 2.378 154 W HA -0.165 4.508 4.660 0.021 0.000 0.313 154 W C 1.773 178.297 176.519 0.008 0.000 1.197 154 W CA 0.918 58.285 57.345 0.035 0.000 1.304 154 W CB -0.236 29.271 29.460 0.079 0.000 1.148 154 W HN -0.064 nan 8.180 nan 0.000 0.494 155 I N 0.876 121.234 120.570 -0.353 0.000 2.185 155 I HA -0.361 3.821 4.170 0.021 0.000 0.246 155 I C 2.207 178.102 176.117 -0.370 0.000 1.088 155 I CA 2.151 63.064 61.300 -0.646 0.000 1.347 155 I CB -1.688 35.886 38.000 -0.710 0.000 1.041 155 I HN 0.036 nan 8.210 nan 0.000 0.415 156 S N 0.251 115.835 115.700 -0.193 0.000 2.425 156 S HA -0.047 4.436 4.470 0.021 0.000 0.225 156 S C 1.942 176.526 174.600 -0.028 0.000 1.024 156 S CA 1.054 59.194 58.200 -0.100 0.000 0.951 156 S CB -0.005 63.156 63.200 -0.065 0.000 0.796 156 S HN 0.628 nan 8.310 nan 0.000 0.498 157 S N -0.005 115.696 115.700 0.002 0.000 2.486 157 S HA 0.135 4.618 4.470 0.021 0.000 0.220 157 S C 0.483 175.113 174.600 0.049 0.000 1.011 157 S CA -0.501 57.725 58.200 0.043 0.000 0.921 157 S CB -0.675 62.578 63.200 0.089 0.000 0.785 157 S HN 0.462 nan 8.310 nan 0.000 0.517 158 Y N 3.495 123.711 120.300 -0.141 0.000 2.805 158 Y HA 0.162 4.724 4.550 0.020 0.000 0.331 158 Y C 0.139 175.986 175.900 -0.088 0.000 1.241 158 Y CA 0.554 58.539 58.100 -0.190 0.000 1.546 158 Y CB 0.288 38.456 38.460 -0.487 0.000 1.248 158 Y HN 0.101 nan 8.280 nan 0.000 0.559 159 K N 5.350 125.546 120.400 -0.340 0.000 2.443 159 K HA 0.063 4.396 4.320 0.021 0.000 0.252 159 K C 0.314 176.712 176.600 -0.337 0.000 0.933 159 K CA -0.737 55.439 56.287 -0.186 0.000 0.792 159 K CB 2.042 34.492 32.500 -0.083 0.000 1.185 159 K HN 0.654 nan 8.250 nan 0.000 0.425 160 E N 1.447 121.581 120.200 -0.109 0.000 2.110 160 E HA -0.181 4.182 4.350 0.021 0.000 0.193 160 E C 0.325 176.965 176.600 0.067 0.000 0.988 160 E CA 1.872 58.281 56.400 0.015 0.000 0.804 160 E CB 0.214 29.960 29.700 0.075 0.000 0.745 160 E HN 0.466 nan 8.360 nan 0.000 0.458 161 D N -0.056 120.341 120.400 -0.005 0.000 2.328 161 D HA 0.032 4.685 4.640 0.021 0.000 0.221 161 D C -0.551 175.700 176.300 -0.081 0.000 1.072 161 D CA 0.310 54.289 54.000 -0.034 0.000 0.850 161 D CB 0.144 40.930 40.800 -0.023 0.000 0.922 161 D HN 0.060 nan 8.370 nan 0.000 0.516 162 D N 0.766 121.098 120.400 -0.114 0.000 2.446 162 D HA 0.041 4.693 4.640 0.021 0.000 0.251 162 D C 1.006 177.121 176.300 -0.307 0.000 1.137 162 D CA -0.555 53.353 54.000 -0.153 0.000 0.890 162 D CB 1.090 41.835 40.800 -0.092 0.000 1.071 162 D HN -0.137 nan 8.370 nan 0.000 0.528 163 L N 3.758 124.737 121.223 -0.406 0.000 2.127 163 L HA -0.152 4.201 4.340 0.021 0.000 0.211 163 L C 2.103 178.740 176.870 -0.387 0.000 1.089 163 L CA 2.311 56.756 54.840 -0.657 0.000 0.757 163 L CB -0.535 41.301 42.059 -0.371 0.000 0.899 163 L HN 0.461 nan 8.230 nan 0.000 0.434 164 S N -2.024 113.573 115.700 -0.171 0.000 2.402 164 S HA -0.200 4.282 4.470 0.021 0.000 0.229 164 S C 1.986 176.615 174.600 0.048 0.000 1.021 164 S CA 1.315 59.488 58.200 -0.044 0.000 0.974 164 S CB -1.489 61.697 63.200 -0.024 0.000 0.800 164 S HN 0.678 nan 8.310 nan 0.000 0.484 165 T N -0.690 113.892 114.554 0.046 0.000 3.007 165 T HA -0.053 4.309 4.350 0.021 0.000 0.270 165 T C 1.511 176.420 174.700 0.349 0.000 1.107 165 T CA 1.139 63.329 62.100 0.149 0.000 1.118 165 T CB -1.022 67.866 68.868 0.033 0.000 0.889 165 T HN 0.722 nan 8.240 nan 0.000 0.506 166 H N 1.285 120.406 119.070 0.086 0.000 2.457 166 H HA 0.051 4.619 4.556 0.021 0.000 0.294 166 H C 0.807 176.456 175.328 0.535 0.000 1.064 166 H CA 0.558 56.807 56.048 0.336 0.000 1.330 166 H CB -0.076 29.771 29.762 0.142 0.000 1.395 166 H HN 0.459 nan 8.280 nan 0.000 0.541 167 Q N -0.918 119.127 119.800 0.408 0.000 2.468 167 Q HA -0.220 4.132 4.340 0.021 0.000 0.289 167 Q C 0.970 177.017 176.000 0.077 0.000 1.299 167 Q CA 0.209 56.124 55.803 0.186 0.000 0.838 167 Q CB -1.626 27.176 28.738 0.106 0.000 1.195 167 Q HN 0.874 nan 8.270 nan 0.000 0.456 168 G N -1.049 107.828 108.800 0.128 0.000 2.179 168 G HA2 -0.308 3.665 3.960 0.021 0.000 0.260 168 G HA3 -0.308 3.665 3.960 0.021 0.000 0.260 168 G C 0.098 175.058 174.900 0.100 0.000 0.977 168 G CA 0.470 45.615 45.100 0.075 0.000 0.641 168 G HN 0.305 nan 8.290 nan 0.000 0.533 169 L N 1.444 122.777 121.223 0.184 0.000 2.325 169 L HA 0.620 4.973 4.340 0.021 0.000 0.278 169 L C -0.226 176.816 176.870 0.287 0.000 1.023 169 L CA -0.847 54.110 54.840 0.195 0.000 0.811 169 L CB 1.636 43.807 42.059 0.186 0.000 1.249 169 L HN 0.377 nan 8.230 nan 0.000 0.431 170 D N 3.198 123.718 120.400 0.201 0.000 2.646 170 D HA 0.223 4.875 4.640 0.021 0.000 0.245 170 D C 0.453 176.819 176.300 0.110 0.000 1.099 170 D CA -0.618 53.492 54.000 0.183 0.000 0.849 170 D CB 2.054 42.955 40.800 0.167 0.000 1.448 170 D HN 0.429 nan 8.370 nan 0.000 0.489 171 L N 1.249 122.498 121.223 0.042 0.000 2.376 171 L HA -0.074 4.279 4.340 0.021 0.000 0.219 171 L C 1.319 178.194 176.870 0.009 0.000 1.133 171 L CA 0.739 55.565 54.840 -0.024 0.000 0.816 171 L CB -0.198 41.720 42.059 -0.235 0.000 0.933 171 L HN 0.420 nan 8.230 nan 0.000 0.449 172 D N -0.005 120.409 120.400 0.024 0.000 2.259 172 D HA -0.056 4.597 4.640 0.021 0.000 0.216 172 D C 2.007 178.324 176.300 0.028 0.000 0.961 172 D CA 0.850 54.865 54.000 0.025 0.000 0.878 172 D CB 0.316 41.132 40.800 0.026 0.000 1.009 172 D HN 0.118 nan 8.370 nan 0.000 0.490 173 K N 0.296 120.717 120.400 0.036 0.000 2.284 173 K HA 0.121 4.453 4.320 0.021 0.000 0.198 173 K C 0.287 176.900 176.600 0.022 0.000 1.048 173 K CA 0.128 56.431 56.287 0.027 0.000 0.987 173 K CB 0.257 32.774 32.500 0.029 0.000 0.800 173 K HN 0.015 nan 8.250 nan 0.000 0.486 174 N N 0.571 119.293 118.700 0.037 0.000 2.499 174 N HA 0.075 4.828 4.740 0.021 0.000 0.281 174 N C -0.501 175.024 175.510 0.025 0.000 1.098 174 N CA -0.308 52.760 53.050 0.031 0.000 0.979 174 N CB 1.259 39.779 38.487 0.055 0.000 1.121 174 N HN 0.085 nan 8.380 nan 0.000 0.466 175 T N -0.637 113.917 114.554 0.001 0.000 2.766 175 T HA 0.052 4.415 4.350 0.021 0.000 0.295 175 T C 1.233 175.926 174.700 -0.012 0.000 1.024 175 T CA -0.477 61.614 62.100 -0.015 0.000 1.018 175 T CB 0.712 69.552 68.868 -0.047 0.000 1.002 175 T HN 0.356 nan 8.240 nan 0.000 0.532 176 M N 0.503 120.079 119.600 -0.040 0.000 2.229 176 M HA 0.010 4.502 4.480 0.021 0.000 0.264 176 M C 1.650 177.806 176.300 -0.240 0.000 1.063 176 M CA 1.426 56.655 55.300 -0.118 0.000 1.114 176 M CB -1.225 31.353 32.600 -0.037 0.000 1.387 176 M HN 0.821 nan 8.290 nan 0.000 0.420 177 D N -0.112 120.230 120.400 -0.097 0.000 2.178 177 D HA -0.153 4.500 4.640 0.021 0.000 0.201 177 D C 1.730 178.096 176.300 0.111 0.000 0.980 177 D CA 1.203 55.244 54.000 0.068 0.000 0.842 177 D CB 0.051 40.862 40.800 0.018 0.000 0.948 177 D HN 0.551 nan 8.370 nan 0.000 0.472 178 E N -0.737 119.487 120.200 0.039 0.000 2.152 178 E HA -0.072 4.291 4.350 0.021 0.000 0.192 178 E C 2.246 178.913 176.600 0.111 0.000 0.983 178 E CA 0.308 56.743 56.400 0.057 0.000 0.818 178 E CB 0.307 30.002 29.700 -0.009 0.000 0.758 178 E HN 0.110 nan 8.360 nan 0.000 0.467 179 V N 0.714 120.675 119.914 0.078 0.000 2.295 179 V HA -0.292 3.841 4.120 0.021 0.000 0.246 179 V C 1.858 178.117 176.094 0.275 0.000 1.049 179 V CA 1.790 64.167 62.300 0.129 0.000 1.024 179 V CB -0.667 31.244 31.823 0.147 0.000 0.648 179 V HN 0.360 nan 8.190 nan 0.000 0.447 180 Y N -1.478 118.941 120.300 0.197 0.000 2.165 180 Y HA -0.347 4.215 4.550 0.020 0.000 0.286 180 Y C 2.518 178.487 175.900 0.115 0.000 1.155 180 Y CA 2.126 60.289 58.100 0.104 0.000 1.164 180 Y CB -0.421 38.051 38.460 0.021 0.000 0.978 180 Y HN 0.282 nan 8.280 nan 0.000 0.513 181 Y N 1.323 121.725 120.300 0.170 0.000 2.128 181 Y HA -0.300 4.263 4.550 0.021 0.000 0.284 181 Y C 2.620 178.523 175.900 0.006 0.000 1.154 181 Y CA 1.703 59.842 58.100 0.064 0.000 1.149 181 Y CB -0.242 38.234 38.460 0.026 0.000 0.976 181 Y HN -0.124 nan 8.280 nan 0.000 0.505 182 K N 0.155 120.646 120.400 0.153 0.000 2.044 182 K HA -0.226 4.106 4.320 0.021 0.000 0.210 182 K C 1.729 178.136 176.600 -0.322 0.000 1.049 182 K CA 2.100 58.306 56.287 -0.134 0.000 0.927 182 K CB -0.752 31.557 32.500 -0.319 0.000 0.713 182 K HN 0.440 nan 8.250 nan 0.000 0.443 183 F N -0.255 119.672 119.950 -0.038 0.000 2.780 183 F HA 0.129 4.671 4.527 0.025 0.000 0.299 183 F C 1.455 177.220 175.800 -0.059 0.000 1.146 183 F CA 0.720 58.706 58.000 -0.022 0.000 1.428 183 F CB 0.244 39.289 39.000 0.076 0.000 1.115 183 F HN 0.340 nan 8.300 nan 0.000 0.583 184 G N 1.202 110.001 108.800 -0.002 0.000 2.149 184 G HA2 -0.283 3.690 3.960 0.021 0.000 0.235 184 G HA3 -0.283 3.690 3.960 0.021 0.000 0.235 184 G C 0.059 174.929 174.900 -0.050 0.000 1.018 184 G CA -0.382 44.660 45.100 -0.096 0.000 0.728 184 G HN 0.239 nan 8.290 nan 0.000 0.508 185 L N 0.979 122.185 121.223 -0.030 0.000 2.367 185 L HA 0.526 4.879 4.340 0.021 0.000 0.275 185 L C 1.557 178.330 176.870 -0.162 0.000 1.129 185 L CA -0.031 54.737 54.840 -0.120 0.000 0.839 185 L CB 0.780 42.694 42.059 -0.242 0.000 1.133 185 L HN 0.255 nan 8.230 nan 0.000 0.453 186 G N 1.733 110.446 108.800 -0.145 0.000 2.634 186 G HA2 -0.014 3.959 3.960 0.021 0.000 0.255 186 G HA3 -0.014 3.959 3.960 0.021 0.000 0.255 186 G C 0.723 175.514 174.900 -0.182 0.000 1.205 186 G CA -0.454 44.572 45.100 -0.124 0.000 0.884 186 G HN 0.699 nan 8.290 nan 0.000 0.549 187 N N -0.201 118.425 118.700 -0.124 0.000 2.166 187 N HA -0.104 4.649 4.740 0.021 0.000 0.186 187 N C 2.533 177.974 175.510 -0.115 0.000 1.019 187 N CA 1.279 54.256 53.050 -0.122 0.000 0.856 187 N CB -0.129 38.320 38.487 -0.063 0.000 0.993 187 N HN 0.362 nan 8.380 nan 0.000 0.426 188 S N -0.133 115.520 115.700 -0.078 0.000 2.383 188 S HA -0.056 4.426 4.470 0.021 0.000 0.227 188 S C 1.935 176.519 174.600 -0.027 0.000 1.026 188 S CA 1.225 59.409 58.200 -0.026 0.000 0.981 188 S CB -0.309 62.888 63.200 -0.005 0.000 0.818 188 S HN 0.426 nan 8.310 nan 0.000 0.472 189 T N 3.052 117.521 114.554 -0.142 0.000 2.777 189 T HA -0.109 4.254 4.350 0.021 0.000 0.266 189 T C 1.885 176.126 174.700 -0.765 0.000 1.040 189 T CA 1.310 63.176 62.100 -0.390 0.000 1.141 189 T CB -0.242 68.433 68.868 -0.322 0.000 0.868 189 T HN 0.604 nan 8.240 nan 0.000 0.444 190 K N 1.603 121.617 120.400 -0.644 0.000 2.211 190 K HA -0.048 4.285 4.320 0.021 0.000 0.203 190 K C 2.109 178.571 176.600 -0.230 0.000 1.050 190 K CA 1.270 57.095 56.287 -0.770 0.000 0.945 190 K CB -0.150 31.559 32.500 -1.318 0.000 0.732 190 K HN 0.414 nan 8.250 nan 0.000 0.451 191 E N 1.383 121.522 120.200 -0.102 0.000 2.038 191 E HA -0.219 4.143 4.350 0.021 0.000 0.195 191 E C 1.971 178.679 176.600 0.179 0.000 1.000 191 E CA 1.700 58.176 56.400 0.126 0.000 0.803 191 E CB -0.248 29.488 29.700 0.060 0.000 0.750 191 E HN 0.500 nan 8.360 nan 0.000 0.448 192 F N 0.263 120.240 119.950 0.045 0.000 2.293 192 F HA 0.012 4.552 4.527 0.022 0.000 0.300 192 F C 1.795 177.601 175.800 0.010 0.000 1.086 192 F CA 0.658 58.679 58.000 0.036 0.000 1.375 192 F CB -0.433 38.562 39.000 -0.009 0.000 1.045 192 F HN -0.024 nan 8.300 nan 0.000 0.516 193 I N 1.335 121.609 120.570 -0.494 0.000 2.163 193 I HA -0.128 4.055 4.170 0.021 0.000 0.240 193 I C 2.885 178.968 176.117 -0.057 0.000 1.081 193 I CA 1.515 62.652 61.300 -0.272 0.000 1.353 193 I CB -1.327 36.497 38.000 -0.292 0.000 1.054 193 I HN 0.361 nan 8.210 nan 0.000 0.407 194 G N -0.223 108.610 108.800 0.054 0.000 2.404 194 G HA2 -0.192 3.781 3.960 0.021 0.000 0.215 194 G HA3 -0.192 3.781 3.960 0.021 0.000 0.215 194 G C 1.565 176.409 174.900 -0.093 0.000 1.174 194 G CA 0.601 45.653 45.100 -0.079 0.000 0.780 194 G HN 0.405 nan 8.290 nan 0.000 0.537 195 H N -0.160 118.959 119.070 0.082 0.000 2.497 195 H HA 0.268 4.836 4.556 0.020 0.000 0.282 195 H C 2.512 177.893 175.328 0.089 0.000 1.003 195 H CA 0.898 57.015 56.048 0.115 0.000 1.307 195 H CB 0.488 30.329 29.762 0.133 0.000 1.437 195 H HN 0.445 nan 8.280 nan 0.000 0.544 196 A N -0.286 122.634 122.820 0.167 0.000 2.259 196 A HA 0.201 4.533 4.320 0.021 0.000 0.213 196 A C 1.985 179.488 177.584 -0.134 0.000 1.209 196 A CA -0.059 52.050 52.037 0.120 0.000 0.910 196 A CB 0.285 19.403 19.000 0.198 0.000 0.946 196 A HN 0.120 nan 8.150 nan 0.000 0.497 197 M N -1.387 118.037 119.600 -0.293 0.000 2.940 197 M HA 0.241 4.733 4.480 0.021 0.000 0.248 197 M C 2.287 178.372 176.300 -0.357 0.000 1.379 197 M CA 1.058 55.937 55.300 -0.703 0.000 1.262 197 M CB -0.029 32.204 32.600 -0.612 0.000 1.201 197 M HN 0.266 nan 8.290 nan 0.000 0.553 198 A N 0.424 123.061 122.820 -0.305 0.000 2.066 198 A HA 0.087 4.419 4.320 0.021 0.000 0.218 198 A C 1.491 178.709 177.584 -0.611 0.000 1.157 198 A CA 0.640 52.398 52.037 -0.465 0.000 0.670 198 A CB -0.594 18.095 19.000 -0.519 0.000 0.804 198 A HN 0.597 nan 8.150 nan 0.000 0.453 199 L N -3.340 117.679 121.223 -0.341 0.000 4.040 199 L HA -0.234 4.119 4.340 0.021 0.000 0.410 199 L C -0.362 176.429 176.870 -0.130 0.000 1.187 199 L CA -0.180 54.564 54.840 -0.160 0.000 0.956 199 L CB -2.111 39.839 42.059 -0.182 0.000 2.022 199 L HN 0.630 nan 8.230 nan 0.000 0.897 200 W N -0.100 121.116 121.300 -0.141 0.000 2.158 200 W HA 0.200 4.875 4.660 0.025 0.000 0.339 200 W C 1.854 178.298 176.519 -0.124 0.000 1.294 200 W CA 0.248 57.497 57.345 -0.160 0.000 1.231 200 W CB 0.332 29.581 29.460 -0.352 0.000 1.143 200 W HN 0.199 nan 8.180 nan 0.000 0.571 201 T N -1.740 112.992 114.554 0.296 0.000 3.060 201 T HA 0.109 4.472 4.350 0.021 0.000 0.249 201 T C 0.028 174.880 174.700 0.254 0.000 1.079 201 T CA 0.201 62.468 62.100 0.279 0.000 1.013 201 T CB -0.444 68.599 68.868 0.292 0.000 0.975 201 T HN 0.515 nan 8.240 nan 0.000 0.518 202 N N -0.686 118.122 118.700 0.180 0.000 3.243 202 N HA 0.341 5.094 4.740 0.021 0.000 0.280 202 N C -1.104 174.520 175.510 0.190 0.000 1.545 202 N CA -0.780 52.402 53.050 0.221 0.000 0.854 202 N CB 0.252 38.837 38.487 0.163 0.000 1.612 202 N HN -0.234 nan 8.380 nan 0.000 0.577 203 D N -1.006 119.508 120.400 0.191 0.000 2.340 203 D HA 0.121 4.774 4.640 0.021 0.000 0.217 203 D C -0.032 176.201 176.300 -0.112 0.000 1.081 203 D CA 0.131 54.201 54.000 0.116 0.000 0.842 203 D CB -0.103 40.755 40.800 0.097 0.000 0.934 203 D HN 0.431 nan 8.370 nan 0.000 0.511 204 D N 0.209 120.568 120.400 -0.069 0.000 2.190 204 D HA -0.214 4.439 4.640 0.021 0.000 0.200 204 D C 1.913 178.049 176.300 -0.274 0.000 0.992 204 D CA 0.816 54.726 54.000 -0.150 0.000 0.854 204 D CB -0.440 40.294 40.800 -0.109 0.000 0.936 204 D HN 0.508 nan 8.370 nan 0.000 0.462 205 Y N 0.342 120.342 120.300 -0.500 0.000 2.384 205 Y HA -0.097 4.467 4.550 0.023 0.000 0.289 205 Y C 1.920 177.648 175.900 -0.287 0.000 1.152 205 Y CA 0.628 58.345 58.100 -0.638 0.000 1.258 205 Y CB -0.905 36.785 38.460 -1.283 0.000 0.979 205 Y HN -0.031 nan 8.280 nan 0.000 0.549 206 L N 0.072 120.748 121.223 -0.912 0.000 2.079 206 L HA -0.207 4.146 4.340 0.021 0.000 0.210 206 L C 1.786 178.489 176.870 -0.278 0.000 1.081 206 L CA 1.429 55.897 54.840 -0.621 0.000 0.752 206 L CB -0.438 41.336 42.059 -0.475 0.000 0.896 206 L HN 0.348 nan 8.230 nan 0.000 0.433 207 Q N -0.588 119.078 119.800 -0.223 0.000 2.220 207 Q HA 0.192 4.545 4.340 0.021 0.000 0.205 207 Q C -0.055 175.882 176.000 -0.105 0.000 0.865 207 Q CA 0.192 55.916 55.803 -0.132 0.000 0.960 207 Q CB 0.682 29.356 28.738 -0.108 0.000 1.097 207 Q HN 0.529 nan 8.270 nan 0.000 0.493 208 Q N 0.896 120.625 119.800 -0.117 0.000 2.248 208 Q HA 0.394 4.746 4.340 0.021 0.000 0.263 208 Q C -2.435 173.547 176.000 -0.030 0.000 1.007 208 Q CA -2.186 53.571 55.803 -0.076 0.000 0.877 208 Q CB 1.252 29.924 28.738 -0.110 0.000 1.315 208 Q HN -0.077 nan 8.270 nan 0.000 0.454 209 P HA -0.148 nan 4.420 nan 0.000 0.264 209 P C -0.501 176.837 177.300 0.064 0.000 1.179 209 P CA 0.487 63.602 63.100 0.026 0.000 0.763 209 P CB 0.570 32.287 31.700 0.029 0.000 0.806 210 A N 4.045 126.913 122.820 0.080 0.000 2.015 210 A HA -0.206 4.127 4.320 0.021 0.000 0.219 210 A C 2.217 179.902 177.584 0.168 0.000 1.163 210 A CA 1.555 53.675 52.037 0.139 0.000 0.646 210 A CB -0.892 18.206 19.000 0.163 0.000 0.806 210 A HN 0.503 nan 8.150 nan 0.000 0.448 211 R N 0.606 121.160 120.500 0.091 0.000 2.133 211 R HA -0.172 4.180 4.340 0.021 0.000 0.245 211 R C -1.014 175.376 176.300 0.150 0.000 1.137 211 R CA 2.655 58.786 56.100 0.052 0.000 0.947 211 R CB -1.579 28.723 30.300 0.003 0.000 0.865 211 R HN 0.412 nan 8.270 nan 0.000 0.437 212 P HA -0.019 nan 4.420 nan 0.000 0.216 212 P C 1.048 178.537 177.300 0.315 0.000 1.153 212 P CA 1.647 64.904 63.100 0.261 0.000 0.848 212 P CB -0.030 31.892 31.700 0.370 0.000 0.787 213 S N -0.766 115.208 115.700 0.456 0.000 2.353 213 S HA -0.207 4.276 4.470 0.021 0.000 0.222 213 S C 1.670 176.386 174.600 0.194 0.000 1.035 213 S CA 1.336 59.788 58.200 0.419 0.000 1.025 213 S CB -1.405 62.086 63.200 0.484 0.000 0.902 213 S HN 0.155 nan 8.310 nan 0.000 0.440 214 F N 2.256 122.233 119.950 0.044 0.000 2.091 214 F HA -0.202 4.340 4.527 0.026 0.000 0.299 214 F C 2.250 177.960 175.800 -0.151 0.000 1.103 214 F CA 1.829 59.767 58.000 -0.103 0.000 1.228 214 F CB -0.303 38.543 39.000 -0.257 0.000 0.984 214 F HN 0.207 nan 8.300 nan 0.000 0.477 215 E N 0.117 120.409 120.200 0.153 0.000 2.077 215 E HA -0.216 4.146 4.350 0.021 0.000 0.193 215 E C 2.241 178.775 176.600 -0.109 0.000 0.989 215 E CA 1.453 57.878 56.400 0.041 0.000 0.800 215 E CB -0.169 29.580 29.700 0.082 0.000 0.746 215 E HN 0.506 nan 8.360 nan 0.000 0.452 216 R N 0.456 120.880 120.500 -0.127 0.000 2.092 216 R HA -0.078 4.275 4.340 0.021 0.000 0.231 216 R C 2.327 178.524 176.300 -0.172 0.000 1.119 216 R CA 1.035 57.020 56.100 -0.192 0.000 0.970 216 R CB -0.545 29.542 30.300 -0.354 0.000 0.864 216 R HN 0.222 nan 8.270 nan 0.000 0.440 217 I N 1.233 121.683 120.570 -0.200 0.000 2.202 217 I HA -0.247 3.936 4.170 0.021 0.000 0.242 217 I C 2.451 178.441 176.117 -0.212 0.000 1.091 217 I CA 0.765 61.955 61.300 -0.182 0.000 1.368 217 I CB -0.276 37.625 38.000 -0.165 0.000 1.058 217 I HN 0.045 nan 8.210 nan 0.000 0.410 218 L N 0.616 121.600 121.223 -0.397 0.000 2.012 218 L HA -0.222 4.131 4.340 0.021 0.000 0.210 218 L C 2.306 179.058 176.870 -0.197 0.000 1.073 218 L CA 1.767 56.378 54.840 -0.382 0.000 0.748 218 L CB -0.687 41.060 42.059 -0.520 0.000 0.891 218 L HN 0.163 nan 8.230 nan 0.000 0.431 219 L N -1.253 119.876 121.223 -0.156 0.000 2.013 219 L HA -0.287 4.066 4.340 0.021 0.000 0.212 219 L C 2.396 179.201 176.870 -0.108 0.000 1.073 219 L CA 2.198 56.968 54.840 -0.117 0.000 0.753 219 L CB -1.067 40.931 42.059 -0.102 0.000 0.890 219 L HN 0.496 nan 8.230 nan 0.000 0.432 220 Y N -0.662 119.518 120.300 -0.200 0.000 2.097 220 Y HA -0.350 4.216 4.550 0.027 0.000 0.282 220 Y C 2.660 178.450 175.900 -0.183 0.000 1.152 220 Y CA 2.278 60.257 58.100 -0.201 0.000 1.136 220 Y CB -0.593 37.763 38.460 -0.173 0.000 0.975 220 Y HN 0.330 nan 8.280 nan 0.000 0.498 221 C N 0.368 119.711 119.300 0.073 0.000 2.446 221 C HA -0.190 4.283 4.460 0.021 0.000 0.277 221 C C 2.573 177.494 174.990 -0.115 0.000 1.275 221 C CA 1.333 60.351 59.018 -0.001 0.000 1.727 221 C CB -1.188 26.541 27.740 -0.018 0.000 2.010 221 C HN 0.628 nan 8.230 nan 0.000 0.486 222 Q N 0.471 120.189 119.800 -0.136 0.000 2.167 222 Q HA -0.134 4.218 4.340 0.021 0.000 0.202 222 Q C 2.366 178.253 176.000 -0.189 0.000 0.970 222 Q CA 1.595 57.309 55.803 -0.148 0.000 0.855 222 Q CB -0.177 28.481 28.738 -0.134 0.000 0.911 222 Q HN 0.638 nan 8.270 nan 0.000 0.438 223 S N 0.034 115.594 115.700 -0.234 0.000 2.402 223 S HA -0.086 4.397 4.470 0.021 0.000 0.229 223 S C 2.071 176.494 174.600 -0.295 0.000 1.021 223 S CA 0.823 58.857 58.200 -0.277 0.000 0.974 223 S CB -0.018 62.979 63.200 -0.338 0.000 0.800 223 S HN 0.142 nan 8.310 nan 0.000 0.484 224 V N 1.996 121.711 119.914 -0.331 0.000 2.307 224 V HA -0.133 4.000 4.120 0.021 0.000 0.245 224 V C 2.630 178.629 176.094 -0.158 0.000 1.045 224 V CA 1.634 63.780 62.300 -0.258 0.000 1.024 224 V CB -1.143 30.535 31.823 -0.241 0.000 0.651 224 V HN 0.530 nan 8.190 nan 0.000 0.449 225 A N -0.519 122.211 122.820 -0.150 0.000 2.070 225 A HA -0.186 4.147 4.320 0.021 0.000 0.220 225 A C 2.350 179.838 177.584 -0.159 0.000 1.159 225 A CA 1.261 53.225 52.037 -0.122 0.000 0.656 225 A CB -0.495 18.442 19.000 -0.106 0.000 0.800 225 A HN 0.388 nan 8.150 nan 0.000 0.453 226 R N -1.227 119.128 120.500 -0.241 0.000 2.132 226 R HA -0.196 4.157 4.340 0.021 0.000 0.233 226 R C 1.443 177.474 176.300 -0.448 0.000 1.125 226 R CA 2.466 58.309 56.100 -0.428 0.000 0.914 226 R CB -0.525 29.412 30.300 -0.605 0.000 0.845 226 R HN 0.726 nan 8.270 nan 0.000 0.431 227 Y N -2.461 117.801 120.300 -0.064 0.000 2.430 227 Y HA 0.233 4.775 4.550 -0.013 0.000 0.248 227 Y C 1.532 177.406 175.900 -0.044 0.000 1.108 227 Y CA 0.227 58.300 58.100 -0.045 0.000 1.264 227 Y CB 1.109 39.550 38.460 -0.032 0.000 1.172 227 Y HN 0.460 nan 8.280 nan 0.000 0.520 228 G N 0.224 109.056 108.800 0.054 0.000 2.232 228 G HA2 -0.271 3.702 3.960 0.021 0.000 0.226 228 G HA3 -0.271 3.702 3.960 0.021 0.000 0.226 228 G C 1.090 175.994 174.900 0.008 0.000 0.996 228 G CA 0.539 45.649 45.100 0.016 0.000 0.626 228 G HN 0.366 nan 8.290 nan 0.000 0.509 229 K N -0.129 120.283 120.400 0.020 0.000 2.306 229 K HA 0.438 4.771 4.320 0.021 0.000 0.200 229 K C 1.095 177.685 176.600 -0.017 0.000 1.083 229 K CA 1.090 57.383 56.287 0.010 0.000 0.959 229 K CB 0.668 33.186 32.500 0.030 0.000 0.994 229 K HN 0.721 nan 8.250 nan 0.000 0.492 230 S N -0.740 114.933 115.700 -0.046 0.000 2.643 230 S HA 0.301 4.784 4.470 0.021 0.000 0.270 230 S C -2.701 171.733 174.600 -0.277 0.000 1.166 230 S CA -1.108 57.014 58.200 -0.130 0.000 0.815 230 S CB 1.790 64.983 63.200 -0.013 0.000 1.139 230 S HN -0.186 nan 8.310 nan 0.000 0.472 231 P HA 0.227 nan 4.420 nan 0.000 0.249 231 P C -0.770 176.182 177.300 -0.579 0.000 1.229 231 P CA 0.380 63.033 63.100 -0.746 0.000 0.788 231 P CB -0.374 30.554 31.700 -1.287 0.000 1.072 232 Y N 0.020 120.252 120.300 -0.114 0.000 2.387 232 Y HA 0.469 5.032 4.550 0.022 0.000 0.336 232 Y C 0.822 176.710 175.900 -0.021 0.000 1.067 232 Y CA -0.970 57.088 58.100 -0.070 0.000 1.114 232 Y CB 1.184 39.517 38.460 -0.212 0.000 1.208 232 Y HN -0.277 nan 8.280 nan 0.000 0.458 233 L N 2.950 124.348 121.223 0.292 0.000 2.333 233 L HA 0.575 4.928 4.340 0.021 0.000 0.269 233 L C -1.422 175.795 176.870 0.579 0.000 1.010 233 L CA -1.181 53.868 54.840 0.349 0.000 0.818 233 L CB 2.072 44.309 42.059 0.298 0.000 1.306 233 L HN 0.580 nan 8.230 nan 0.000 0.430 234 Y N 2.117 122.662 120.300 0.407 0.000 2.479 234 Y HA 0.455 5.015 4.550 0.018 0.000 0.338 234 Y C -2.738 173.291 175.900 0.215 0.000 1.055 234 Y CA -2.198 56.090 58.100 0.314 0.000 1.023 234 Y CB 2.518 40.949 38.460 -0.048 0.000 1.287 234 Y HN 0.274 nan 8.280 nan 0.000 0.447 235 P HA 0.151 nan 4.420 nan 0.000 0.275 235 P C -0.483 176.640 177.300 -0.294 0.000 1.227 235 P CA -0.210 62.512 63.100 -0.630 0.000 0.781 235 P CB 0.513 31.696 31.700 -0.862 0.000 0.906 236 M N 3.218 122.721 119.600 -0.162 0.000 2.251 236 M HA 0.002 4.494 4.480 0.021 0.000 0.343 236 M C 0.535 176.762 176.300 -0.122 0.000 1.245 236 M CA 0.826 56.015 55.300 -0.186 0.000 1.061 236 M CB -1.268 31.173 32.600 -0.266 0.000 1.723 236 M HN 0.532 nan 8.290 nan 0.000 0.449 237 Y N -0.266 120.005 120.300 -0.048 0.000 4.929 237 Y HA -0.202 4.363 4.550 0.026 0.000 0.253 237 Y C 1.115 176.966 175.900 -0.082 0.000 0.946 237 Y CA 1.562 59.630 58.100 -0.054 0.000 1.905 237 Y CB -2.217 36.203 38.460 -0.067 0.000 1.400 237 Y HN 1.103 nan 8.280 nan 0.000 0.531 238 G N -0.357 108.377 108.800 -0.109 0.000 2.760 238 G HA2 -0.219 3.754 3.960 0.021 0.000 0.246 238 G HA3 -0.219 3.754 3.960 0.021 0.000 0.246 238 G C 0.420 175.153 174.900 -0.278 0.000 1.359 238 G CA -0.396 44.525 45.100 -0.299 0.000 0.861 238 G HN 0.444 nan 8.290 nan 0.000 0.541 239 L N 1.305 122.418 121.223 -0.183 0.000 2.465 239 L HA 0.131 4.483 4.340 0.021 0.000 0.224 239 L C 2.959 179.829 176.870 -0.000 0.000 1.145 239 L CA 1.259 56.065 54.840 -0.056 0.000 0.834 239 L CB -0.600 41.517 42.059 0.096 0.000 0.944 239 L HN 0.827 nan 8.230 nan 0.000 0.451 240 G N -0.480 108.324 108.800 0.008 0.000 2.509 240 G HA2 -0.180 3.793 3.960 0.021 0.000 0.218 240 G HA3 -0.180 3.793 3.960 0.021 0.000 0.218 240 G C 1.431 176.313 174.900 -0.029 0.000 1.124 240 G CA 0.167 45.284 45.100 0.028 0.000 0.776 240 G HN 0.271 nan 8.290 nan 0.000 0.547 241 E N 0.218 120.379 120.200 -0.064 0.000 2.204 241 E HA 0.007 4.370 4.350 0.021 0.000 0.194 241 E C 2.540 179.067 176.600 -0.121 0.000 0.989 241 E CA 0.230 56.565 56.400 -0.108 0.000 0.824 241 E CB -0.112 29.519 29.700 -0.114 0.000 0.756 241 E HN 0.445 nan 8.360 nan 0.000 0.477 242 L N 1.174 122.362 121.223 -0.058 0.000 2.027 242 L HA -0.114 4.239 4.340 0.021 0.000 0.206 242 L C -0.482 176.462 176.870 0.122 0.000 1.074 242 L CA 1.320 56.184 54.840 0.039 0.000 0.745 242 L CB -1.341 40.821 42.059 0.172 0.000 0.898 242 L HN 0.116 nan 8.230 nan 0.000 0.433 243 P HA -0.193 nan 4.420 nan 0.000 0.217 243 P C 1.302 178.270 177.300 -0.553 0.000 1.150 243 P CA 1.391 64.435 63.100 -0.093 0.000 0.832 243 P CB -0.002 31.647 31.700 -0.086 0.000 0.787 244 Q N -0.332 119.071 119.800 -0.662 0.000 2.096 244 Q HA -0.106 4.247 4.340 0.021 0.000 0.204 244 Q C 2.547 178.240 176.000 -0.511 0.000 0.982 244 Q CA 1.842 57.239 55.803 -0.677 0.000 0.850 244 Q CB -1.003 27.497 28.738 -0.396 0.000 0.901 244 Q HN 0.298 nan 8.270 nan 0.000 0.422 245 G N -0.303 108.270 108.800 -0.378 0.000 2.408 245 G HA2 -0.209 3.764 3.960 0.021 0.000 0.217 245 G HA3 -0.209 3.764 3.960 0.021 0.000 0.217 245 G C 0.991 175.658 174.900 -0.387 0.000 1.150 245 G CA 0.351 45.223 45.100 -0.380 0.000 0.776 245 G HN 0.199 nan 8.290 nan 0.000 0.542 246 F N 1.588 121.386 119.950 -0.253 0.000 2.259 246 F HA 0.195 4.735 4.527 0.021 0.000 0.298 246 F C 2.913 178.351 175.800 -0.603 0.000 1.088 246 F CA 0.576 58.438 58.000 -0.231 0.000 1.358 246 F CB -0.209 38.745 39.000 -0.076 0.000 1.040 246 F HN 0.226 nan 8.300 nan 0.000 0.505 247 A N 0.310 122.654 122.820 -0.794 0.000 1.902 247 A HA -0.182 4.150 4.320 0.021 0.000 0.217 247 A C 2.343 179.569 177.584 -0.597 0.000 1.181 247 A CA 1.538 52.855 52.037 -1.200 0.000 0.623 247 A CB -0.561 17.991 19.000 -0.748 0.000 0.818 247 A HN 0.295 nan 8.150 nan 0.000 0.443 248 R N -1.257 118.941 120.500 -0.503 0.000 2.062 248 R HA -0.074 4.279 4.340 0.021 0.000 0.231 248 R C 2.095 178.259 176.300 -0.226 0.000 1.136 248 R CA 1.369 57.204 56.100 -0.441 0.000 0.948 248 R CB -0.674 29.113 30.300 -0.855 0.000 0.845 248 R HN 0.440 nan 8.270 nan 0.000 0.430 249 L N 0.942 122.093 121.223 -0.121 0.000 2.129 249 L HA -0.209 4.144 4.340 0.021 0.000 0.212 249 L C 2.358 179.363 176.870 0.226 0.000 1.087 249 L CA 1.697 56.634 54.840 0.161 0.000 0.757 249 L CB -0.538 41.645 42.059 0.208 0.000 0.896 249 L HN 0.091 nan 8.230 nan 0.000 0.434 250 S N -1.108 114.648 115.700 0.093 0.000 2.345 250 S HA -0.167 4.316 4.470 0.021 0.000 0.220 250 S C 2.209 176.906 174.600 0.162 0.000 1.031 250 S CA 1.155 59.464 58.200 0.182 0.000 0.996 250 S CB -0.443 62.846 63.200 0.149 0.000 0.882 250 S HN 0.637 nan 8.310 nan 0.000 0.445 251 A N 1.467 124.317 122.820 0.049 0.000 1.927 251 A HA -0.124 4.208 4.320 0.021 0.000 0.220 251 A C 2.084 179.680 177.584 0.020 0.000 1.185 251 A CA 1.887 53.943 52.037 0.032 0.000 0.639 251 A CB -0.968 18.019 19.000 -0.023 0.000 0.820 251 A HN 0.649 nan 8.150 nan 0.000 0.451 252 I N -2.506 118.056 120.570 -0.014 0.000 2.361 252 I HA -0.245 3.937 4.170 0.021 0.000 0.251 252 I C 1.260 177.219 176.117 -0.263 0.000 1.133 252 I CA 1.174 62.380 61.300 -0.157 0.000 1.413 252 I CB -0.206 37.654 38.000 -0.233 0.000 1.073 252 I HN 0.406 nan 8.210 nan 0.000 0.424 253 Y N 0.665 121.001 120.300 0.059 0.000 2.683 253 Y HA 0.360 4.922 4.550 0.021 0.000 0.297 253 Y C 1.445 177.394 175.900 0.083 0.000 1.147 253 Y CA -0.143 58.000 58.100 0.071 0.000 1.274 253 Y CB 0.089 38.601 38.460 0.087 0.000 1.143 253 Y HN 0.178 nan 8.280 nan 0.000 0.527 254 G N 0.545 109.439 108.800 0.156 0.000 2.295 254 G HA2 -0.200 3.773 3.960 0.021 0.000 0.287 254 G HA3 -0.200 3.773 3.960 0.021 0.000 0.287 254 G C 0.501 175.510 174.900 0.182 0.000 1.055 254 G CA 0.147 45.331 45.100 0.141 0.000 0.922 254 G HN 0.735 nan 8.290 nan 0.000 0.503 255 G N -1.253 107.662 108.800 0.192 0.000 2.434 255 G HA2 0.748 4.721 3.960 0.021 0.000 0.330 255 G HA3 0.748 4.721 3.960 0.021 0.000 0.330 255 G C -0.286 174.722 174.900 0.180 0.000 1.155 255 G CA 0.140 45.364 45.100 0.208 0.000 0.917 255 G HN 0.707 nan 8.290 nan 0.000 0.493 256 T N 0.634 115.280 114.554 0.153 0.000 2.833 256 T HA 0.281 4.643 4.350 0.021 0.000 0.297 256 T C -0.995 173.797 174.700 0.154 0.000 1.015 256 T CA -0.160 62.006 62.100 0.109 0.000 0.963 256 T CB 0.627 69.494 68.868 -0.001 0.000 0.955 256 T HN 0.386 nan 8.240 nan 0.000 0.449 257 Y N 3.124 123.418 120.300 -0.010 0.000 2.556 257 Y HA 0.328 4.891 4.550 0.021 0.000 0.352 257 Y C 0.789 176.673 175.900 -0.028 0.000 1.006 257 Y CA -0.827 57.269 58.100 -0.007 0.000 1.277 257 Y CB 0.499 38.973 38.460 0.023 0.000 1.136 257 Y HN 0.461 nan 8.280 nan 0.000 0.523 258 M N 5.553 125.149 119.600 -0.005 0.000 2.365 258 M HA 0.162 4.655 4.480 0.021 0.000 0.350 258 M C -0.903 175.370 176.300 -0.045 0.000 1.274 258 M CA -0.527 54.750 55.300 -0.038 0.000 1.252 258 M CB 0.162 32.700 32.600 -0.102 0.000 1.297 258 M HN 0.463 nan 8.290 nan 0.000 0.438 259 L N 2.118 123.310 121.223 -0.053 0.000 2.479 259 L HA 0.158 4.511 4.340 0.021 0.000 0.248 259 L C 1.012 177.842 176.870 -0.067 0.000 1.205 259 L CA 0.857 55.634 54.840 -0.104 0.000 0.817 259 L CB 0.350 42.285 42.059 -0.206 0.000 1.162 259 L HN 0.669 nan 8.230 nan 0.000 0.486 260 D N -0.754 119.601 120.400 -0.074 0.000 2.882 260 D HA -0.193 4.460 4.640 0.021 0.000 0.229 260 D C -0.691 175.600 176.300 -0.014 0.000 1.167 260 D CA 1.327 55.302 54.000 -0.043 0.000 0.759 260 D CB -0.709 40.071 40.800 -0.034 0.000 1.088 260 D HN 0.582 nan 8.370 nan 0.000 0.425 261 T N 0.856 115.407 114.554 -0.005 0.000 3.060 261 T HA 0.466 4.829 4.350 0.021 0.000 0.367 261 T C -2.437 172.286 174.700 0.039 0.000 1.229 261 T CA -1.239 60.875 62.100 0.023 0.000 1.104 261 T CB 1.810 70.697 68.868 0.032 0.000 1.083 261 T HN -0.049 nan 8.240 nan 0.000 0.524 262 P HA 0.152 nan 4.420 nan 0.000 0.269 262 P C -0.303 177.027 177.300 0.050 0.000 1.217 262 P CA -0.557 62.561 63.100 0.030 0.000 0.783 262 P CB 0.481 32.181 31.700 0.000 0.000 0.898 263 I N 2.950 123.552 120.570 0.054 0.000 2.301 263 I HA 0.069 4.252 4.170 0.021 0.000 0.292 263 I C 1.131 177.253 176.117 0.009 0.000 1.046 263 I CA 0.197 61.525 61.300 0.047 0.000 1.282 263 I CB 0.477 38.514 38.000 0.061 0.000 1.409 263 I HN 0.346 nan 8.210 nan 0.000 0.484 264 D N 4.291 124.697 120.400 0.010 0.000 2.137 264 D HA -0.035 4.618 4.640 0.021 0.000 0.202 264 D C 0.718 177.014 176.300 -0.006 0.000 0.970 264 D CA 1.249 55.247 54.000 -0.003 0.000 0.837 264 D CB 0.851 41.648 40.800 -0.004 0.000 0.981 264 D HN 0.623 nan 8.370 nan 0.000 0.475 265 E N -0.232 119.965 120.200 -0.004 0.000 2.372 265 E HA 0.315 4.678 4.350 0.021 0.000 0.279 265 E C -1.676 174.917 176.600 -0.011 0.000 0.946 265 E CA -0.477 55.923 56.400 0.000 0.000 0.769 265 E CB 2.472 32.173 29.700 0.002 0.000 1.230 265 E HN -0.310 nan 8.360 nan 0.000 0.442 266 V N 4.446 124.354 119.914 -0.009 0.000 2.407 266 V HA 0.348 4.480 4.120 0.021 0.000 0.278 266 V C 0.079 175.999 176.094 -0.291 0.000 1.037 266 V CA -0.573 61.671 62.300 -0.094 0.000 0.900 266 V CB 0.990 32.799 31.823 -0.024 0.000 0.983 266 V HN 0.548 nan 8.190 nan 0.000 0.459 267 L N 5.705 126.694 121.223 -0.390 0.000 2.312 267 L HA 0.551 4.904 4.340 0.021 0.000 0.281 267 L C -0.948 175.577 176.870 -0.576 0.000 1.070 267 L CA -0.370 54.254 54.840 -0.361 0.000 0.805 267 L CB 0.698 42.593 42.059 -0.273 0.000 1.174 267 L HN 0.534 nan 8.230 nan 0.000 0.434 268 Y N 1.418 121.678 120.300 -0.066 0.000 2.485 268 Y HA 0.392 4.955 4.550 0.021 0.000 0.345 268 Y C 0.092 175.959 175.900 -0.055 0.000 0.998 268 Y CA -1.255 56.818 58.100 -0.046 0.000 1.059 268 Y CB 1.433 39.901 38.460 0.013 0.000 1.234 268 Y HN 0.371 nan 8.280 nan 0.000 0.461 269 K N 2.044 122.506 120.400 0.105 0.000 2.380 269 K HA 0.064 4.396 4.320 0.021 0.000 0.267 269 K C 0.617 177.252 176.600 0.057 0.000 0.990 269 K CA -0.282 56.034 56.287 0.048 0.000 0.946 269 K CB 0.801 33.320 32.500 0.032 0.000 0.937 269 K HN 0.665 nan 8.250 nan 0.000 0.491 270 K N 1.718 122.135 120.400 0.029 0.000 1.965 270 K HA -0.172 4.161 4.320 0.021 0.000 0.218 270 K C 1.429 178.037 176.600 0.014 0.000 1.048 270 K CA 1.801 58.100 56.287 0.021 0.000 0.960 270 K CB -0.104 32.401 32.500 0.009 0.000 0.732 270 K HN 0.539 nan 8.250 nan 0.000 0.444 271 D N -0.551 119.854 120.400 0.009 0.000 2.201 271 D HA -0.057 4.596 4.640 0.021 0.000 0.209 271 D C 1.860 178.161 176.300 0.001 0.000 0.961 271 D CA 0.997 54.998 54.000 0.002 0.000 0.861 271 D CB -0.007 40.793 40.800 0.000 0.000 0.997 271 D HN 0.186 nan 8.370 nan 0.000 0.486 272 T N -1.130 113.429 114.554 0.009 0.000 2.904 272 T HA 0.080 4.443 4.350 0.021 0.000 0.267 272 T C 1.389 176.095 174.700 0.010 0.000 1.059 272 T CA 1.749 63.854 62.100 0.009 0.000 1.137 272 T CB -0.194 68.683 68.868 0.014 0.000 0.879 272 T HN 0.306 nan 8.240 nan 0.000 0.467 273 G N 1.540 110.357 108.800 0.028 0.000 2.143 273 G HA2 -0.223 3.749 3.960 0.021 0.000 0.248 273 G HA3 -0.223 3.749 3.960 0.021 0.000 0.248 273 G C 0.052 175.019 174.900 0.113 0.000 0.991 273 G CA 0.372 45.488 45.100 0.028 0.000 0.689 273 G HN 0.582 nan 8.290 nan 0.000 0.522 274 K N -0.766 119.707 120.400 0.121 0.000 2.138 274 K HA 0.486 4.819 4.320 0.021 0.000 0.251 274 K C 0.419 177.162 176.600 0.238 0.000 1.015 274 K CA -0.822 55.553 56.287 0.147 0.000 0.917 274 K CB 0.724 33.274 32.500 0.084 0.000 1.021 274 K HN 0.120 nan 8.250 nan 0.000 0.485 275 F N 1.633 121.619 119.950 0.060 0.000 2.563 275 F HA -0.096 4.444 4.527 0.022 0.000 0.363 275 F C 1.274 177.058 175.800 -0.027 0.000 1.123 275 F CA 0.797 58.781 58.000 -0.028 0.000 1.307 275 F CB 0.636 39.592 39.000 -0.073 0.000 1.115 275 F HN 0.694 nan 8.300 nan 0.000 0.592 276 E N 2.608 122.243 120.200 -0.941 0.000 2.444 276 E HA 0.415 4.778 4.350 0.021 0.000 0.203 276 E C 0.410 176.439 176.600 -0.951 0.000 0.847 276 E CA 0.515 56.509 56.400 -0.677 0.000 1.142 276 E CB 0.659 30.142 29.700 -0.362 0.000 1.125 276 E HN 0.885 nan 8.360 nan 0.000 0.521 277 G N -0.062 107.927 108.800 -1.351 0.000 2.325 277 G HA2 0.370 4.343 3.960 0.021 0.000 0.295 277 G HA3 0.370 4.343 3.960 0.021 0.000 0.295 277 G C -1.473 173.227 174.900 -0.333 0.000 1.274 277 G CA -0.293 44.386 45.100 -0.703 0.000 0.857 277 G HN 0.505 nan 8.290 nan 0.000 0.499 278 V N -2.588 117.316 119.914 -0.017 0.000 2.962 278 V HA 0.885 5.017 4.120 0.021 0.000 0.313 278 V C -0.550 175.545 176.094 0.002 0.000 1.099 278 V CA -1.206 61.122 62.300 0.047 0.000 0.971 278 V CB 1.978 33.899 31.823 0.164 0.000 1.028 278 V HN 0.907 nan 8.190 nan 0.000 0.430 279 K N 2.034 122.425 120.400 -0.017 0.000 2.235 279 K HA 0.737 5.069 4.320 0.021 0.000 0.266 279 K C -0.223 176.376 176.600 -0.002 0.000 0.980 279 K CA 0.010 56.267 56.287 -0.051 0.000 0.849 279 K CB 1.535 34.002 32.500 -0.055 0.000 1.098 279 K HN 1.193 nan 8.250 nan 0.000 0.445 280 T N -0.461 114.089 114.554 -0.006 0.000 2.888 280 T HA 0.262 4.625 4.350 0.021 0.000 0.288 280 T C 0.867 175.585 174.700 0.030 0.000 1.063 280 T CA -0.900 61.236 62.100 0.061 0.000 1.010 280 T CB 1.267 70.255 68.868 0.200 0.000 1.214 280 T HN 0.636 nan 8.240 nan 0.000 0.533 281 K N 0.145 120.576 120.400 0.050 0.000 2.439 281 K HA 0.126 4.459 4.320 0.021 0.000 0.197 281 K C 1.237 177.870 176.600 0.055 0.000 1.041 281 K CA 0.910 57.219 56.287 0.036 0.000 0.970 281 K CB -0.422 32.098 32.500 0.032 0.000 0.773 281 K HN 0.567 nan 8.250 nan 0.000 0.479 282 L N 0.468 121.760 121.223 0.115 0.000 2.640 282 L HA 0.310 4.663 4.340 0.021 0.000 0.230 282 L C 0.787 177.749 176.870 0.154 0.000 1.123 282 L CA 0.022 54.969 54.840 0.178 0.000 0.900 282 L CB 0.336 42.556 42.059 0.269 0.000 1.146 282 L HN 0.546 nan 8.230 nan 0.000 0.484 283 G N -0.249 108.509 108.800 -0.069 0.000 2.298 283 G HA2 -0.092 3.881 3.960 0.021 0.000 0.309 283 G HA3 -0.092 3.881 3.960 0.021 0.000 0.309 283 G C -0.849 173.599 174.900 -0.752 0.000 1.279 283 G CA -0.765 44.099 45.100 -0.393 0.000 1.042 283 G HN -0.158 nan 8.290 nan 0.000 0.480 284 T N 0.970 114.968 114.554 -0.927 0.000 2.812 284 T HA 0.690 5.052 4.350 0.021 0.000 0.282 284 T C -1.037 173.178 174.700 -0.809 0.000 0.990 284 T CA -0.027 61.658 62.100 -0.692 0.000 0.960 284 T CB 0.663 69.340 68.868 -0.319 0.000 0.948 284 T HN 0.508 nan 8.240 nan 0.000 0.438 285 F N 1.922 121.902 119.950 0.049 0.000 2.551 285 F HA 0.629 5.169 4.527 0.022 0.000 0.316 285 F C 0.426 176.275 175.800 0.082 0.000 1.089 285 F CA -1.212 56.861 58.000 0.122 0.000 0.915 285 F CB 1.957 41.066 39.000 0.181 0.000 1.186 285 F HN 0.123 nan 8.300 nan 0.000 0.456 286 K N 1.846 122.421 120.400 0.293 0.000 2.375 286 K HA 0.946 5.279 4.320 0.021 0.000 0.249 286 K C -1.274 175.449 176.600 0.205 0.000 0.942 286 K CA -1.112 55.246 56.287 0.120 0.000 0.806 286 K CB 2.690 35.201 32.500 0.019 0.000 1.227 286 K HN 0.764 nan 8.250 nan 0.000 0.430 287 A N 2.021 124.936 122.820 0.158 0.000 2.605 287 A HA 0.462 4.795 4.320 0.021 0.000 0.294 287 A C -2.609 175.109 177.584 0.224 0.000 1.062 287 A CA -1.133 51.044 52.037 0.233 0.000 0.682 287 A CB 1.150 20.344 19.000 0.323 0.000 1.278 287 A HN 0.449 nan 8.150 nan 0.000 0.410 288 P HA 0.107 nan 4.420 nan 0.000 0.226 288 P C -0.013 177.443 177.300 0.261 0.000 1.153 288 P CA 1.088 64.289 63.100 0.168 0.000 0.777 288 P CB -0.254 31.508 31.700 0.104 0.000 0.794 289 L N -5.523 115.874 121.223 0.291 0.000 2.518 289 L HA 0.759 5.112 4.340 0.021 0.000 0.257 289 L C -1.285 175.545 176.870 -0.067 0.000 0.980 289 L CA -1.284 53.671 54.840 0.193 0.000 0.837 289 L CB 2.043 44.217 42.059 0.192 0.000 1.410 289 L HN -0.414 nan 8.230 nan 0.000 0.410 290 V N 3.062 122.724 119.914 -0.420 0.000 2.656 290 V HA 0.655 4.788 4.120 0.021 0.000 0.307 290 V C -0.709 175.211 176.094 -0.290 0.000 1.051 290 V CA -0.394 61.527 62.300 -0.632 0.000 0.893 290 V CB 1.928 32.889 31.823 -1.436 0.000 0.999 290 V HN 0.761 nan 8.190 nan 0.000 0.426 291 I N 6.155 126.581 120.570 -0.241 0.000 2.378 291 I HA 0.842 5.025 4.170 0.021 0.000 0.291 291 I C 0.148 176.134 176.117 -0.217 0.000 0.992 291 I CA -0.185 61.017 61.300 -0.163 0.000 1.154 291 I CB 1.713 39.617 38.000 -0.159 0.000 1.315 291 I HN 0.797 nan 8.210 nan 0.000 0.448 292 A N 4.318 127.061 122.820 -0.128 0.000 2.609 292 A HA 0.660 4.993 4.320 0.021 0.000 0.291 292 A C -1.564 176.034 177.584 0.024 0.000 1.096 292 A CA -0.733 51.243 52.037 -0.102 0.000 0.684 292 A CB 1.568 20.597 19.000 0.049 0.000 1.282 292 A HN 0.707 nan 8.150 nan 0.000 0.412 293 D N -0.098 120.368 120.400 0.109 0.000 2.340 293 D HA 0.517 5.170 4.640 0.021 0.000 0.251 293 D C -2.164 174.256 176.300 0.200 0.000 1.080 293 D CA -1.759 52.332 54.000 0.152 0.000 0.971 293 D CB 0.509 41.403 40.800 0.157 0.000 1.137 293 D HN 0.056 nan 8.370 nan 0.000 0.475 294 P HA -0.141 nan 4.420 nan 0.000 0.218 294 P C 1.197 178.477 177.300 -0.033 0.000 1.146 294 P CA 2.021 65.141 63.100 0.033 0.000 0.813 294 P CB -0.185 31.496 31.700 -0.031 0.000 0.778 295 T N -5.213 109.310 114.554 -0.052 0.000 3.035 295 T HA -0.141 4.221 4.350 0.021 0.000 0.268 295 T C 1.486 175.993 174.700 -0.322 0.000 1.109 295 T CA 0.924 62.897 62.100 -0.212 0.000 1.119 295 T CB -1.108 67.604 68.868 -0.260 0.000 0.900 295 T HN 0.105 nan 8.240 nan 0.000 0.503 296 Y N 0.119 120.340 120.300 -0.131 0.000 2.448 296 Y HA 0.405 4.968 4.550 0.021 0.000 0.289 296 Y C 0.480 176.032 175.900 -0.579 0.000 1.114 296 Y CA -0.226 57.686 58.100 -0.314 0.000 1.235 296 Y CB 0.318 38.612 38.460 -0.278 0.000 1.045 296 Y HN 0.231 nan 8.280 nan 0.000 0.554 297 F N 0.204 120.191 119.950 0.062 0.000 2.646 297 F HA 0.330 4.869 4.527 0.021 0.000 0.336 297 F C -2.025 173.752 175.800 -0.039 0.000 1.437 297 F CA -2.149 55.865 58.000 0.024 0.000 1.142 297 F CB 0.985 40.005 39.000 0.034 0.000 1.530 297 F HN -0.159 nan 8.300 nan 0.000 0.591 298 P HA -0.191 nan 4.420 nan 0.000 0.221 298 P C 1.362 178.650 177.300 -0.020 0.000 1.150 298 P CA 1.374 64.424 63.100 -0.083 0.000 0.800 298 P CB 0.250 31.853 31.700 -0.162 0.000 0.787 299 E N 1.307 121.528 120.200 0.036 0.000 2.418 299 E HA -0.144 4.219 4.350 0.021 0.000 0.197 299 E C 1.095 177.729 176.600 0.057 0.000 1.026 299 E CA 0.977 57.404 56.400 0.045 0.000 0.862 299 E CB -0.496 29.233 29.700 0.049 0.000 0.799 299 E HN 0.274 nan 8.360 nan 0.000 0.518 300 K N -0.096 120.356 120.400 0.086 0.000 2.399 300 K HA 0.242 4.575 4.320 0.021 0.000 0.204 300 K C -0.401 176.222 176.600 0.038 0.000 1.023 300 K CA -0.208 56.108 56.287 0.048 0.000 1.127 300 K CB 0.598 33.112 32.500 0.023 0.000 0.856 300 K HN 0.056 nan 8.250 nan 0.000 0.514 301 C N 1.280 120.611 119.300 0.052 0.000 2.667 301 C HA 0.474 4.947 4.460 0.021 0.000 0.323 301 C C -0.722 174.345 174.990 0.128 0.000 1.214 301 C CA -0.986 58.078 59.018 0.077 0.000 1.721 301 C CB 1.550 29.320 27.740 0.050 0.000 2.275 301 C HN 0.397 nan 8.230 nan 0.000 0.491 302 K N 0.244 120.763 120.400 0.199 0.000 2.435 302 K HA 0.673 5.005 4.320 0.021 0.000 0.251 302 K C -0.705 176.068 176.600 0.288 0.000 0.954 302 K CA -0.191 56.231 56.287 0.226 0.000 0.820 302 K CB 1.624 34.193 32.500 0.115 0.000 1.292 302 K HN 0.483 nan 8.250 nan 0.000 0.436 303 S N 0.351 116.169 115.700 0.197 0.000 2.562 303 S HA 0.001 4.484 4.470 0.021 0.000 0.281 303 S C 1.020 175.571 174.600 -0.082 0.000 1.333 303 S CA 0.017 58.144 58.200 -0.123 0.000 1.052 303 S CB 0.397 63.500 63.200 -0.162 0.000 0.884 303 S HN 0.718 nan 8.310 nan 0.000 0.506 304 T N 1.654 116.120 114.554 -0.148 0.000 3.088 304 T HA 0.277 4.639 4.350 0.021 0.000 0.259 304 T C 1.533 176.191 174.700 -0.069 0.000 1.122 304 T CA 0.752 62.807 62.100 -0.075 0.000 1.095 304 T CB -0.441 68.385 68.868 -0.070 0.000 0.930 304 T HN 1.508 nan 8.240 nan 0.000 0.508 305 G N 0.751 109.489 108.800 -0.104 0.000 2.217 305 G HA2 -0.243 3.729 3.960 0.021 0.000 0.246 305 G HA3 -0.243 3.729 3.960 0.021 0.000 0.246 305 G C -0.061 174.792 174.900 -0.078 0.000 0.990 305 G CA 0.013 45.069 45.100 -0.074 0.000 0.627 305 G HN 0.655 nan 8.290 nan 0.000 0.522 306 Q N 0.295 120.037 119.800 -0.097 0.000 2.261 306 Q HA 0.655 5.008 4.340 0.021 0.000 0.252 306 Q C 0.209 176.153 176.000 -0.093 0.000 0.915 306 Q CA -0.183 55.578 55.803 -0.071 0.000 0.915 306 Q CB 0.985 29.695 28.738 -0.047 0.000 1.204 306 Q HN 0.424 nan 8.270 nan 0.000 0.421 307 R N 0.805 121.276 120.500 -0.048 0.000 2.670 307 R HA 0.568 4.921 4.340 0.021 0.000 0.289 307 R C -1.310 174.991 176.300 0.001 0.000 0.965 307 R CA -0.675 55.407 56.100 -0.030 0.000 0.899 307 R CB 2.209 32.501 30.300 -0.013 0.000 1.173 307 R HN 0.357 nan 8.270 nan 0.000 0.456 308 V N 4.908 124.832 119.914 0.018 0.000 2.459 308 V HA 0.493 4.625 4.120 0.021 0.000 0.295 308 V C -0.499 175.624 176.094 0.047 0.000 1.029 308 V CA -0.779 61.540 62.300 0.032 0.000 0.874 308 V CB 1.509 33.353 31.823 0.034 0.000 0.985 308 V HN 0.712 nan 8.190 nan 0.000 0.438 309 I N 7.591 128.186 120.570 0.042 0.000 2.353 309 I HA 0.575 4.758 4.170 0.021 0.000 0.293 309 I C -0.141 175.997 176.117 0.034 0.000 0.992 309 I CA -0.498 60.833 61.300 0.052 0.000 1.268 309 I CB 0.531 38.562 38.000 0.053 0.000 1.387 309 I HN 0.659 nan 8.210 nan 0.000 0.478 310 R N 6.321 126.847 120.500 0.045 0.000 2.534 310 R HA 0.684 5.036 4.340 0.021 0.000 0.301 310 R C -1.124 175.173 176.300 -0.004 0.000 0.961 310 R CA -0.833 55.275 56.100 0.012 0.000 0.871 310 R CB 1.980 32.291 30.300 0.017 0.000 1.170 310 R HN 0.662 nan 8.270 nan 0.000 0.446 311 A N 4.896 127.712 122.820 -0.007 0.000 2.293 311 A HA 0.422 4.755 4.320 0.021 0.000 0.312 311 A C -0.097 177.494 177.584 0.011 0.000 1.309 311 A CA -0.680 51.376 52.037 0.032 0.000 0.839 311 A CB 0.343 19.467 19.000 0.207 0.000 1.155 311 A HN 0.723 nan 8.150 nan 0.000 0.501 312 I N 2.717 123.254 120.570 -0.055 0.000 2.363 312 I HA 0.146 4.329 4.170 0.021 0.000 0.292 312 I C -0.291 175.887 176.117 0.101 0.000 1.075 312 I CA -0.074 61.218 61.300 -0.014 0.000 1.333 312 I CB 0.370 38.303 38.000 -0.112 0.000 1.415 312 I HN 0.516 nan 8.210 nan 0.000 0.502 313 C N 7.192 126.553 119.300 0.102 0.000 2.376 313 C HA 0.586 5.059 4.460 0.021 0.000 0.335 313 C C 0.332 175.398 174.990 0.127 0.000 1.229 313 C CA -0.759 58.328 59.018 0.115 0.000 1.867 313 C CB 0.654 28.475 27.740 0.136 0.000 2.319 313 C HN 0.560 nan 8.230 nan 0.000 0.515 314 I N 3.290 123.941 120.570 0.135 0.000 2.377 314 I HA 0.522 4.705 4.170 0.021 0.000 0.293 314 I C -0.402 175.840 176.117 0.209 0.000 0.987 314 I CA -0.142 61.265 61.300 0.178 0.000 1.185 314 I CB 0.901 38.950 38.000 0.082 0.000 1.341 314 I HN 0.435 nan 8.210 nan 0.000 0.455 315 L N 5.421 126.786 121.223 0.236 0.000 2.341 315 L HA 0.530 4.883 4.340 0.021 0.000 0.267 315 L C 0.233 177.283 176.870 0.300 0.000 1.009 315 L CA -0.799 54.118 54.840 0.128 0.000 0.819 315 L CB 1.471 43.400 42.059 -0.217 0.000 1.323 315 L HN 0.438 nan 8.230 nan 0.000 0.425 316 N N -0.104 118.748 118.700 0.253 0.000 2.230 316 N HA 0.080 4.833 4.740 0.021 0.000 0.202 316 N C -0.652 175.004 175.510 0.244 0.000 1.119 316 N CA 0.044 53.248 53.050 0.257 0.000 0.851 316 N CB 0.183 38.819 38.487 0.250 0.000 0.990 316 N HN 0.630 nan 8.380 nan 0.000 0.497 317 H N -2.356 116.786 119.070 0.120 0.000 3.037 317 H HA 0.494 5.062 4.556 0.021 0.000 0.355 317 H C -3.331 171.707 175.328 -0.483 0.000 1.263 317 H CA -1.819 54.199 56.048 -0.049 0.000 1.129 317 H CB 1.048 30.780 29.762 -0.050 0.000 1.861 317 H HN -0.260 nan 8.280 nan 0.000 0.546 318 P HA 0.082 nan 4.420 nan 0.000 0.274 318 P C 0.019 177.063 177.300 -0.426 0.000 1.246 318 P CA -0.636 61.875 63.100 -0.981 0.000 0.795 318 P CB 0.760 32.175 31.700 -0.474 0.000 1.006 319 V N 2.825 122.505 119.914 -0.390 0.000 2.585 319 V HA 0.080 4.212 4.120 0.021 0.000 0.296 319 V C -1.891 174.124 176.094 -0.131 0.000 1.035 319 V CA -1.018 61.162 62.300 -0.200 0.000 1.084 319 V CB -0.370 31.330 31.823 -0.204 0.000 0.953 319 V HN 0.583 nan 8.190 nan 0.000 0.483 320 P HA 0.074 nan 4.420 nan 0.000 0.266 320 P C 0.254 177.483 177.300 -0.118 0.000 1.195 320 P CA 0.316 63.377 63.100 -0.066 0.000 0.768 320 P CB -0.005 31.671 31.700 -0.041 0.000 0.838 321 N N -0.993 117.646 118.700 -0.101 0.000 2.776 321 N HA -0.162 4.590 4.740 0.021 0.000 0.249 321 N C 0.065 175.500 175.510 -0.124 0.000 1.111 321 N CA 0.970 53.959 53.050 -0.102 0.000 0.711 321 N CB -1.932 36.477 38.487 -0.132 0.000 1.065 321 N HN 0.608 nan 8.380 nan 0.000 0.556 322 T N -4.553 109.914 114.554 -0.146 0.000 3.145 322 T HA 0.318 4.681 4.350 0.021 0.000 0.281 322 T C 0.443 175.164 174.700 0.034 0.000 1.003 322 T CA 0.355 62.352 62.100 -0.171 0.000 0.901 322 T CB 0.443 69.081 68.868 -0.384 0.000 1.112 322 T HN 0.191 nan 8.240 nan 0.000 0.535 323 S N 3.033 118.751 115.700 0.030 0.000 3.631 323 S HA -0.188 4.295 4.470 0.021 0.000 0.366 323 S C 0.249 174.870 174.600 0.035 0.000 0.993 323 S CA 0.523 58.749 58.200 0.043 0.000 1.167 323 S CB -2.295 60.950 63.200 0.074 0.000 0.909 323 S HN 0.848 nan 8.310 nan 0.000 0.478 324 N N -2.270 116.434 118.700 0.006 0.000 2.727 324 N HA -0.231 4.522 4.740 0.021 0.000 0.249 324 N C 0.147 175.692 175.510 0.059 0.000 1.048 324 N CA 1.066 54.125 53.050 0.016 0.000 0.714 324 N CB -1.591 36.920 38.487 0.039 0.000 0.959 324 N HN 1.080 nan 8.380 nan 0.000 0.544 325 A N 0.705 123.554 122.820 0.049 0.000 2.488 325 A HA 0.189 4.521 4.320 0.021 0.000 0.249 325 A C 1.360 179.042 177.584 0.163 0.000 1.083 325 A CA 0.397 52.492 52.037 0.095 0.000 0.768 325 A CB 0.302 19.362 19.000 0.100 0.000 1.017 325 A HN 0.369 nan 8.150 nan 0.000 0.496 326 D N 0.613 121.115 120.400 0.170 0.000 2.347 326 D HA 0.056 4.709 4.640 0.021 0.000 0.215 326 D C 0.352 176.771 176.300 0.199 0.000 0.976 326 D CA 0.965 55.090 54.000 0.207 0.000 0.884 326 D CB -0.109 40.742 40.800 0.084 0.000 0.915 326 D HN 0.562 nan 8.370 nan 0.000 0.526 327 S N -0.790 115.001 115.700 0.153 0.000 2.558 327 S HA 0.620 5.103 4.470 0.021 0.000 0.277 327 S C -1.053 173.577 174.600 0.050 0.000 1.143 327 S CA -1.072 57.186 58.200 0.097 0.000 0.865 327 S CB 1.140 64.390 63.200 0.084 0.000 1.102 327 S HN 0.580 nan 8.310 nan 0.000 0.454 328 L N -1.170 120.071 121.223 0.030 0.000 2.794 328 L HA 0.699 5.052 4.340 0.021 0.000 0.261 328 L C -1.393 175.568 176.870 0.150 0.000 0.989 328 L CA -0.956 53.928 54.840 0.073 0.000 0.900 328 L CB 1.805 43.948 42.059 0.140 0.000 1.473 328 L HN 0.864 nan 8.230 nan 0.000 0.414 329 Q N 1.425 121.343 119.800 0.196 0.000 2.282 329 Q HA 0.742 5.095 4.340 0.021 0.000 0.260 329 Q C -1.567 174.590 176.000 0.262 0.000 0.964 329 Q CA -0.776 55.189 55.803 0.270 0.000 0.880 329 Q CB 2.027 30.862 28.738 0.162 0.000 1.286 329 Q HN 0.716 nan 8.270 nan 0.000 0.445 330 I N 4.342 125.031 120.570 0.199 0.000 2.404 330 I HA 0.384 4.567 4.170 0.021 0.000 0.293 330 I C -0.513 175.698 176.117 0.157 0.000 0.992 330 I CA -0.788 60.627 61.300 0.192 0.000 1.149 330 I CB 1.667 39.734 38.000 0.112 0.000 1.315 330 I HN 0.554 nan 8.210 nan 0.000 0.446 331 I N 6.793 127.466 120.570 0.172 0.000 2.339 331 I HA 0.356 4.539 4.170 0.021 0.000 0.290 331 I C -0.341 175.809 176.117 0.056 0.000 0.994 331 I CA -0.313 61.035 61.300 0.079 0.000 1.191 331 I CB 1.419 39.508 38.000 0.148 0.000 1.343 331 I HN 0.399 nan 8.210 nan 0.000 0.458 332 I N 8.992 129.503 120.570 -0.099 0.000 2.347 332 I HA 0.300 4.482 4.170 0.021 0.000 0.283 332 I C -2.302 173.721 176.117 -0.156 0.000 1.058 332 I CA -1.934 59.290 61.300 -0.127 0.000 1.202 332 I CB 0.631 38.397 38.000 -0.390 0.000 1.386 332 I HN 0.219 nan 8.210 nan 0.000 0.475 333 P HA -0.001 nan 4.420 nan 0.000 0.268 333 P C 0.588 177.775 177.300 -0.188 0.000 1.204 333 P CA -0.274 62.694 63.100 -0.219 0.000 0.768 333 P CB 0.577 32.119 31.700 -0.264 0.000 0.842 334 Q N 2.171 121.855 119.800 -0.194 0.000 2.152 334 Q HA -0.205 4.148 4.340 0.021 0.000 0.206 334 Q C 1.477 177.435 176.000 -0.069 0.000 0.985 334 Q CA 2.377 58.120 55.803 -0.100 0.000 0.863 334 Q CB -0.990 27.731 28.738 -0.028 0.000 0.904 334 Q HN 0.472 nan 8.270 nan 0.000 0.422 335 S N -0.098 115.558 115.700 -0.074 0.000 2.515 335 S HA -0.052 4.431 4.470 0.021 0.000 0.231 335 S C 1.787 176.390 174.600 0.004 0.000 0.987 335 S CA 0.415 58.599 58.200 -0.027 0.000 0.936 335 S CB 0.088 63.275 63.200 -0.022 0.000 0.766 335 S HN 0.300 nan 8.310 nan 0.000 0.528 336 Q N 0.712 120.527 119.800 0.025 0.000 2.297 336 Q HA 0.224 4.576 4.340 0.021 0.000 0.204 336 Q C 1.430 177.493 176.000 0.104 0.000 0.962 336 Q CA 0.859 56.736 55.803 0.124 0.000 0.879 336 Q CB -0.200 28.719 28.738 0.301 0.000 0.947 336 Q HN 0.621 nan 8.270 nan 0.000 0.462 337 L N -1.043 120.186 121.223 0.009 0.000 2.959 337 L HA 0.309 4.662 4.340 0.021 0.000 0.259 337 L C 0.732 177.590 176.870 -0.020 0.000 1.185 337 L CA -0.008 54.819 54.840 -0.023 0.000 0.998 337 L CB 0.426 42.421 42.059 -0.106 0.000 1.337 337 L HN 0.148 nan 8.230 nan 0.000 0.555 338 G N 1.423 110.219 108.800 -0.007 0.000 2.305 338 G HA2 -0.293 3.680 3.960 0.021 0.000 0.287 338 G HA3 -0.293 3.680 3.960 0.021 0.000 0.287 338 G C 0.331 175.223 174.900 -0.014 0.000 1.036 338 G CA 0.329 45.425 45.100 -0.006 0.000 0.887 338 G HN 0.413 nan 8.290 nan 0.000 0.505 339 R N -1.241 119.245 120.500 -0.023 0.000 2.691 339 R HA 0.569 4.921 4.340 0.021 0.000 0.259 339 R C 1.147 177.445 176.300 -0.003 0.000 1.048 339 R CA -0.617 55.469 56.100 -0.023 0.000 1.086 339 R CB 0.764 31.036 30.300 -0.047 0.000 1.166 339 R HN 0.170 nan 8.270 nan 0.000 0.526 340 K N -0.104 120.300 120.400 0.006 0.000 2.367 340 K HA 0.178 4.511 4.320 0.021 0.000 0.194 340 K C -0.279 176.349 176.600 0.047 0.000 1.027 340 K CA 0.342 56.645 56.287 0.028 0.000 1.075 340 K CB 0.802 33.318 32.500 0.026 0.000 0.845 340 K HN 0.266 nan 8.250 nan 0.000 0.529 341 S N 1.043 116.760 115.700 0.029 0.000 2.548 341 S HA 0.210 4.693 4.470 0.021 0.000 0.276 341 S C -1.277 173.315 174.600 -0.013 0.000 1.129 341 S CA -1.124 57.103 58.200 0.046 0.000 0.931 341 S CB 1.877 65.110 63.200 0.055 0.000 1.068 341 S HN 0.041 nan 8.310 nan 0.000 0.480 342 D N 1.670 122.056 120.400 -0.025 0.000 2.400 342 D HA 0.265 4.917 4.640 0.021 0.000 0.238 342 D C -0.015 176.092 176.300 -0.321 0.000 1.157 342 D CA 0.332 54.206 54.000 -0.210 0.000 0.889 342 D CB 0.412 41.029 40.800 -0.305 0.000 1.199 342 D HN 0.353 nan 8.370 nan 0.000 0.436 343 I N 1.279 121.618 120.570 -0.384 0.000 2.412 343 I HA 0.253 4.435 4.170 0.021 0.000 0.296 343 I C -0.629 175.235 176.117 -0.422 0.000 0.987 343 I CA -0.835 60.277 61.300 -0.313 0.000 1.180 343 I CB 0.829 38.673 38.000 -0.260 0.000 1.340 343 I HN 0.170 nan 8.210 nan 0.000 0.455 344 Y N 4.294 124.554 120.300 -0.067 0.000 2.409 344 Y HA 0.630 5.191 4.550 0.019 0.000 0.339 344 Y C -0.226 175.621 175.900 -0.088 0.000 1.033 344 Y CA -0.979 57.090 58.100 -0.052 0.000 1.094 344 Y CB 1.967 40.392 38.460 -0.059 0.000 1.210 344 Y HN 0.121 nan 8.280 nan 0.000 0.456 345 V N 2.122 122.084 119.914 0.081 0.000 2.525 345 V HA 0.768 4.901 4.120 0.021 0.000 0.299 345 V C -0.492 175.613 176.094 0.018 0.000 1.034 345 V CA -1.102 61.205 62.300 0.011 0.000 0.863 345 V CB 1.365 33.181 31.823 -0.011 0.000 0.999 345 V HN 0.887 nan 8.190 nan 0.000 0.423 346 A N 5.788 128.558 122.820 -0.084 0.000 2.292 346 A HA 0.930 5.262 4.320 0.021 0.000 0.319 346 A C -0.749 176.818 177.584 -0.028 0.000 1.206 346 A CA -0.424 51.533 52.037 -0.133 0.000 0.835 346 A CB 0.593 19.200 19.000 -0.655 0.000 1.164 346 A HN 0.803 nan 8.150 nan 0.000 0.505 347 I N 3.124 123.770 120.570 0.127 0.000 2.418 347 I HA 0.491 4.674 4.170 0.021 0.000 0.287 347 I C -0.389 175.775 176.117 0.078 0.000 1.008 347 I CA -0.599 60.748 61.300 0.079 0.000 1.104 347 I CB 2.009 40.050 38.000 0.068 0.000 1.264 347 I HN 0.552 nan 8.210 nan 0.000 0.438 348 V N 2.386 122.305 119.914 0.008 0.000 3.102 348 V HA 0.954 5.086 4.120 0.021 0.000 0.312 348 V C -0.232 175.854 176.094 -0.013 0.000 1.135 348 V CA -0.457 61.817 62.300 -0.044 0.000 1.022 348 V CB 1.598 33.262 31.823 -0.265 0.000 1.056 348 V HN 0.774 nan 8.190 nan 0.000 0.436 349 S N -0.479 115.193 115.700 -0.046 0.000 3.070 349 S HA 0.360 4.843 4.470 0.021 0.000 0.320 349 S C 0.628 175.101 174.600 -0.213 0.000 1.215 349 S CA 0.249 58.300 58.200 -0.249 0.000 0.956 349 S CB 1.083 63.929 63.200 -0.590 0.000 1.337 349 S HN 1.099 nan 8.310 nan 0.000 0.639 350 D N 0.887 121.102 120.400 -0.309 0.000 2.310 350 D HA -0.020 4.632 4.640 0.021 0.000 0.212 350 D C 1.772 177.958 176.300 -0.191 0.000 0.965 350 D CA 1.193 55.045 54.000 -0.247 0.000 0.879 350 D CB -0.457 40.199 40.800 -0.241 0.000 0.921 350 D HN 0.619 nan 8.370 nan 0.000 0.510 351 A N 0.323 123.042 122.820 -0.168 0.000 2.019 351 A HA -0.185 4.148 4.320 0.021 0.000 0.219 351 A C 1.496 178.908 177.584 -0.287 0.000 1.164 351 A CA 1.360 53.282 52.037 -0.191 0.000 0.644 351 A CB -0.850 18.061 19.000 -0.148 0.000 0.805 351 A HN 0.371 nan 8.150 nan 0.000 0.449 352 H N -1.691 117.316 119.070 -0.106 0.000 2.586 352 H HA 0.226 4.792 4.556 0.017 0.000 0.273 352 H C -0.109 175.107 175.328 -0.187 0.000 0.997 352 H CA 0.218 56.222 56.048 -0.074 0.000 1.177 352 H CB -0.002 29.856 29.762 0.160 0.000 1.471 352 H HN 0.648 nan 8.280 nan 0.000 0.538 353 N N -0.433 118.175 118.700 -0.154 0.000 2.756 353 N HA -0.165 4.588 4.740 0.021 0.000 0.248 353 N C 0.388 175.831 175.510 -0.112 0.000 1.062 353 N CA 0.479 53.393 53.050 -0.227 0.000 0.696 353 N CB -0.882 37.301 38.487 -0.507 0.000 0.946 353 N HN 0.298 nan 8.380 nan 0.000 0.548 354 V N -4.223 115.628 119.914 -0.106 0.000 3.604 354 V HA 0.413 4.546 4.120 0.021 0.000 0.277 354 V C 0.914 176.817 176.094 -0.318 0.000 1.399 354 V CA 0.736 62.993 62.300 -0.072 0.000 1.034 354 V CB -0.031 31.828 31.823 0.061 0.000 0.824 354 V HN 0.536 nan 8.190 nan 0.000 0.439 355 C N -0.249 118.708 119.300 -0.571 0.000 3.323 355 C HA 0.880 5.353 4.460 0.021 0.000 0.324 355 C C 0.397 174.852 174.990 -0.891 0.000 1.428 355 C CA -0.116 58.109 59.018 -1.321 0.000 1.368 355 C CB 1.141 28.001 27.740 -1.467 0.000 1.731 355 C HN 0.634 nan 8.230 nan 0.000 0.455 356 S N 0.524 115.662 115.700 -0.938 0.000 2.603 356 S HA 0.292 4.775 4.470 0.021 0.000 0.268 356 S C -0.139 174.447 174.600 -0.024 0.000 1.317 356 S CA -0.414 57.672 58.200 -0.190 0.000 1.012 356 S CB 0.429 63.763 63.200 0.224 0.000 0.926 356 S HN 1.160 nan 8.310 nan 0.000 0.539 357 K N 0.462 120.863 120.400 0.000 0.000 2.550 357 K HA 0.225 4.558 4.320 0.021 0.000 0.280 357 K C 1.276 177.853 176.600 -0.038 0.000 0.987 357 K CA 0.873 57.137 56.287 -0.038 0.000 1.048 357 K CB -0.772 31.718 32.500 -0.018 0.000 0.879 357 K HN 1.325 nan 8.250 nan 0.000 0.491 358 G N 2.519 111.246 108.800 -0.123 0.000 2.179 358 G HA2 -0.224 3.749 3.960 0.021 0.000 0.260 358 G HA3 -0.224 3.749 3.960 0.021 0.000 0.260 358 G C -0.190 174.577 174.900 -0.222 0.000 0.977 358 G CA 0.282 45.292 45.100 -0.149 0.000 0.641 358 G HN 0.813 nan 8.290 nan 0.000 0.533 359 H N -1.114 117.932 119.070 -0.040 0.000 2.573 359 H HA 0.681 5.249 4.556 0.021 0.000 0.351 359 H C -0.851 174.341 175.328 -0.226 0.000 1.163 359 H CA -0.334 55.746 56.048 0.054 0.000 1.205 359 H CB 1.477 31.339 29.762 0.166 0.000 1.605 359 H HN 0.178 nan 8.280 nan 0.000 0.525 360 Y N 0.423 120.794 120.300 0.118 0.000 2.499 360 Y HA 0.328 4.887 4.550 0.016 0.000 0.347 360 Y C -0.210 175.708 175.900 0.031 0.000 0.987 360 Y CA -0.778 57.331 58.100 0.014 0.000 1.044 360 Y CB 1.769 40.206 38.460 -0.039 0.000 1.245 360 Y HN 0.281 nan 8.280 nan 0.000 0.461 361 L N 3.008 124.305 121.223 0.123 0.000 2.287 361 L HA 0.802 5.155 4.340 0.021 0.000 0.287 361 L C -0.363 176.544 176.870 0.063 0.000 1.022 361 L CA -0.861 54.030 54.840 0.085 0.000 0.814 361 L CB 1.329 43.404 42.059 0.026 0.000 1.217 361 L HN 0.761 nan 8.230 nan 0.000 0.420 362 A N 5.324 128.178 122.820 0.058 0.000 2.310 362 A HA 0.759 5.092 4.320 0.021 0.000 0.304 362 A C -0.765 176.825 177.584 0.011 0.000 1.231 362 A CA -0.377 51.676 52.037 0.028 0.000 0.799 362 A CB 0.350 19.370 19.000 0.033 0.000 1.162 362 A HN 0.570 nan 8.150 nan 0.000 0.486 363 I N 3.390 123.937 120.570 -0.037 0.000 2.330 363 I HA 0.382 4.565 4.170 0.021 0.000 0.289 363 I C -0.279 175.798 176.117 -0.067 0.000 1.001 363 I CA 0.032 61.297 61.300 -0.058 0.000 1.193 363 I CB 1.337 39.275 38.000 -0.104 0.000 1.345 363 I HN 0.497 nan 8.210 nan 0.000 0.461 364 I N 5.729 126.263 120.570 -0.060 0.000 2.412 364 I HA 0.582 4.765 4.170 0.021 0.000 0.296 364 I C -0.144 175.933 176.117 -0.068 0.000 0.987 364 I CA -0.184 61.061 61.300 -0.093 0.000 1.180 364 I CB 1.603 39.480 38.000 -0.205 0.000 1.340 364 I HN 0.666 nan 8.210 nan 0.000 0.455 365 S N 2.995 118.679 115.700 -0.026 0.000 2.536 365 S HA 0.806 5.288 4.470 0.021 0.000 0.271 365 S C -0.702 173.952 174.600 0.090 0.000 1.134 365 S CA -0.689 57.520 58.200 0.015 0.000 0.897 365 S CB 2.279 65.477 63.200 -0.005 0.000 1.094 365 S HN 0.659 nan 8.310 nan 0.000 0.473 366 T N 1.392 115.983 114.554 0.062 0.000 2.786 366 T HA 0.455 4.818 4.350 0.021 0.000 0.316 366 T C -1.484 173.251 174.700 0.058 0.000 1.503 366 T CA -0.735 61.416 62.100 0.085 0.000 1.019 366 T CB 0.861 69.730 68.868 0.002 0.000 1.415 366 T HN 0.670 nan 8.240 nan 0.000 0.496 367 I N 3.538 124.149 120.570 0.069 0.000 2.471 367 I HA 0.272 4.455 4.170 0.021 0.000 0.286 367 I C 0.700 176.829 176.117 0.020 0.000 1.079 367 I CA -0.218 61.108 61.300 0.043 0.000 1.398 367 I CB 0.290 38.322 38.000 0.053 0.000 1.403 367 I HN 0.595 nan 8.210 nan 0.000 0.530 368 I N 6.955 127.533 120.570 0.013 0.000 2.618 368 I HA -0.036 4.147 4.170 0.021 0.000 0.284 368 I C 1.309 177.426 176.117 0.001 0.000 1.146 368 I CA 0.439 61.742 61.300 0.005 0.000 1.425 368 I CB 0.401 38.408 38.000 0.012 0.000 1.383 368 I HN 0.675 nan 8.210 nan 0.000 0.562 369 E N 3.195 123.391 120.200 -0.006 0.000 2.676 369 E HA 0.140 4.503 4.350 0.021 0.000 0.222 369 E C -0.034 176.560 176.600 -0.010 0.000 0.968 369 E CA -0.369 56.028 56.400 -0.005 0.000 1.090 369 E CB 0.614 30.312 29.700 -0.005 0.000 1.066 369 E HN 0.664 nan 8.360 nan 0.000 0.496 370 T N -1.408 113.138 114.554 -0.014 0.000 2.887 370 T HA 0.176 4.539 4.350 0.021 0.000 0.292 370 T C 0.420 175.115 174.700 -0.008 0.000 1.087 370 T CA -0.226 61.864 62.100 -0.017 0.000 1.009 370 T CB 1.630 70.477 68.868 -0.035 0.000 1.203 370 T HN -0.012 nan 8.240 nan 0.000 0.518 371 D N -0.119 120.278 120.400 -0.004 0.000 2.348 371 D HA -0.034 4.618 4.640 0.021 0.000 0.216 371 D C 0.300 176.611 176.300 0.018 0.000 0.970 371 D CA 0.620 54.628 54.000 0.012 0.000 0.889 371 D CB -0.055 40.755 40.800 0.016 0.000 0.912 371 D HN 0.616 nan 8.370 nan 0.000 0.524 372 K N 0.728 121.110 120.400 -0.030 0.000 2.562 372 K HA 0.246 4.578 4.320 0.021 0.000 0.206 372 K C -2.144 174.335 176.600 -0.202 0.000 1.033 372 K CA -1.700 54.518 56.287 -0.116 0.000 1.029 372 K CB 2.269 34.650 32.500 -0.199 0.000 1.393 372 K HN -0.129 nan 8.250 nan 0.000 0.539 373 P HA -0.211 nan 4.420 nan 0.000 0.216 373 P C 1.105 178.396 177.300 -0.015 0.000 1.153 373 P CA 1.204 64.301 63.100 -0.004 0.000 0.848 373 P CB 0.020 31.769 31.700 0.082 0.000 0.787 374 H N -0.602 118.506 119.070 0.063 0.000 2.422 374 H HA -0.035 4.534 4.556 0.021 0.000 0.298 374 H C 1.867 177.279 175.328 0.139 0.000 1.098 374 H CA 1.044 57.164 56.048 0.120 0.000 1.315 374 H CB -1.426 28.403 29.762 0.112 0.000 1.382 374 H HN 0.173 nan 8.280 nan 0.000 0.523 375 I N 1.365 121.684 120.570 -0.417 0.000 2.546 375 I HA -0.160 4.022 4.170 0.021 0.000 0.255 375 I C 2.268 178.321 176.117 -0.106 0.000 1.163 375 I CA 0.781 61.958 61.300 -0.206 0.000 1.457 375 I CB -0.138 37.689 38.000 -0.288 0.000 1.092 375 I HN 0.210 nan 8.210 nan 0.000 0.434 376 E N 0.581 120.707 120.200 -0.123 0.000 2.204 376 E HA -0.185 4.178 4.350 0.021 0.000 0.195 376 E C 1.945 178.459 176.600 -0.142 0.000 0.990 376 E CA 1.022 57.357 56.400 -0.108 0.000 0.821 376 E CB -0.026 29.619 29.700 -0.091 0.000 0.750 376 E HN 0.522 nan 8.360 nan 0.000 0.477 377 L N 0.716 121.840 121.223 -0.164 0.000 2.558 377 L HA 0.002 4.355 4.340 0.021 0.000 0.225 377 L C 2.130 178.754 176.870 -0.411 0.000 1.128 377 L CA -0.003 54.604 54.840 -0.389 0.000 0.868 377 L CB -0.051 41.636 42.059 -0.620 0.000 1.006 377 L HN 0.011 nan 8.230 nan 0.000 0.454 378 E N 1.086 121.257 120.200 -0.048 0.000 2.086 378 E HA -0.211 4.152 4.350 0.021 0.000 0.200 378 E C -0.366 176.253 176.600 0.032 0.000 1.012 378 E CA 1.704 58.190 56.400 0.142 0.000 0.812 378 E CB -1.187 28.589 29.700 0.126 0.000 0.743 378 E HN 0.369 nan 8.360 nan 0.000 0.453 379 P HA -0.117 nan 4.420 nan 0.000 0.218 379 P C 1.015 178.232 177.300 -0.138 0.000 1.148 379 P CA 2.000 65.044 63.100 -0.093 0.000 0.822 379 P CB -0.063 31.517 31.700 -0.200 0.000 0.784 380 A N -1.669 120.998 122.820 -0.255 0.000 1.930 380 A HA -0.100 4.233 4.320 0.021 0.000 0.215 380 A C 1.826 179.328 177.584 -0.138 0.000 1.176 380 A CA 0.963 52.839 52.037 -0.268 0.000 0.632 380 A CB -1.575 17.187 19.000 -0.397 0.000 0.819 380 A HN 0.016 nan 8.150 nan 0.000 0.445 381 F N 0.777 120.708 119.950 -0.031 0.000 2.126 381 F HA -0.120 4.420 4.527 0.021 0.000 0.299 381 F C 2.151 177.954 175.800 0.006 0.000 1.096 381 F CA 1.523 59.517 58.000 -0.010 0.000 1.255 381 F CB -0.531 38.466 39.000 -0.006 0.000 0.997 381 F HN 0.158 nan 8.300 nan 0.000 0.479 382 K N 0.084 120.599 120.400 0.193 0.000 2.281 382 K HA -0.131 4.202 4.320 0.021 0.000 0.203 382 K C 1.888 178.549 176.600 0.101 0.000 1.046 382 K CA 0.972 57.336 56.287 0.128 0.000 0.938 382 K CB -0.374 32.190 32.500 0.106 0.000 0.737 382 K HN 0.313 nan 8.250 nan 0.000 0.458 383 L N 0.427 121.706 121.223 0.092 0.000 2.395 383 L HA -0.054 4.299 4.340 0.021 0.000 0.218 383 L C 1.783 178.681 176.870 0.047 0.000 1.130 383 L CA 0.529 55.410 54.840 0.068 0.000 0.826 383 L CB -0.109 41.990 42.059 0.066 0.000 0.941 383 L HN 0.143 nan 8.230 nan 0.000 0.451 384 L N -0.858 120.413 121.223 0.080 0.000 2.446 384 L HA 0.257 4.610 4.340 0.021 0.000 0.219 384 L C 1.362 178.337 176.870 0.175 0.000 1.116 384 L CA 0.306 55.195 54.840 0.080 0.000 0.844 384 L CB -0.631 41.485 42.059 0.095 0.000 0.970 384 L HN 0.369 nan 8.230 nan 0.000 0.457 385 G N 0.461 109.353 108.800 0.154 0.000 2.645 385 G HA2 -0.226 3.747 3.960 0.021 0.000 0.239 385 G HA3 -0.226 3.747 3.960 0.021 0.000 0.239 385 G C -2.511 172.496 174.900 0.179 0.000 1.331 385 G CA -0.920 44.270 45.100 0.150 0.000 0.890 385 G HN 0.084 nan 8.290 nan 0.000 0.572 386 P HA 0.393 nan 4.420 nan 0.000 0.262 386 P C -0.080 177.370 177.300 0.250 0.000 1.182 386 P CA 0.348 63.539 63.100 0.153 0.000 0.761 386 P CB 0.265 32.014 31.700 0.081 0.000 0.795 387 I N 3.250 123.897 120.570 0.128 0.000 2.378 387 I HA 0.163 4.346 4.170 0.021 0.000 0.291 387 I C 1.360 177.536 176.117 0.099 0.000 0.992 387 I CA -0.548 60.813 61.300 0.101 0.000 1.154 387 I CB 1.882 39.892 38.000 0.017 0.000 1.315 387 I HN 0.260 nan 8.210 nan 0.000 0.448 388 E N 3.079 123.380 120.200 0.169 0.000 2.076 388 E HA -0.021 4.342 4.350 0.021 0.000 0.190 388 E C 0.103 176.799 176.600 0.160 0.000 0.979 388 E CA 1.037 57.577 56.400 0.235 0.000 0.807 388 E CB 0.171 30.148 29.700 0.462 0.000 0.761 388 E HN 0.531 nan 8.360 nan 0.000 0.454 389 E N -0.377 119.854 120.200 0.052 0.000 2.363 389 E HA 0.287 4.650 4.350 0.021 0.000 0.281 389 E C -1.569 174.850 176.600 -0.302 0.000 0.953 389 E CA -0.381 55.913 56.400 -0.176 0.000 0.778 389 E CB 1.395 30.949 29.700 -0.244 0.000 1.220 389 E HN -0.222 nan 8.360 nan 0.000 0.431 390 K N 2.732 122.843 120.400 -0.482 0.000 2.221 390 K HA 0.533 4.866 4.320 0.021 0.000 0.258 390 K C -0.955 175.216 176.600 -0.715 0.000 0.944 390 K CA -0.638 55.407 56.287 -0.403 0.000 0.823 390 K CB 1.257 33.582 32.500 -0.291 0.000 1.113 390 K HN 0.328 nan 8.250 nan 0.000 0.431 391 F N 3.560 123.302 119.950 -0.346 0.000 2.434 391 F HA 0.392 4.932 4.527 0.021 0.000 0.367 391 F C -0.137 175.195 175.800 -0.779 0.000 1.093 391 F CA -0.777 56.853 58.000 -0.617 0.000 1.085 391 F CB 0.827 39.327 39.000 -0.833 0.000 1.322 391 F HN 0.156 nan 8.300 nan 0.000 0.452 392 M N 2.610 122.032 119.600 -0.296 0.000 2.294 392 M HA 0.743 5.236 4.480 0.021 0.000 0.335 392 M C 0.188 176.565 176.300 0.128 0.000 1.079 392 M CA -0.541 54.702 55.300 -0.096 0.000 0.982 392 M CB 2.078 34.695 32.600 0.029 0.000 1.651 392 M HN 0.665 nan 8.290 nan 0.000 0.437 393 G N 2.684 111.597 108.800 0.187 0.000 2.642 393 G HA2 0.849 4.822 3.960 0.021 0.000 0.293 393 G HA3 0.849 4.822 3.960 0.021 0.000 0.293 393 G C -1.513 173.500 174.900 0.188 0.000 1.341 393 G CA -0.656 44.637 45.100 0.321 0.000 0.916 393 G HN 0.677 nan 8.290 nan 0.000 0.474 394 I N 0.556 121.224 120.570 0.162 0.000 2.465 394 I HA 0.637 4.820 4.170 0.021 0.000 0.291 394 I C 0.061 176.245 176.117 0.111 0.000 1.014 394 I CA -0.907 60.462 61.300 0.116 0.000 1.093 394 I CB 2.246 40.303 38.000 0.095 0.000 1.267 394 I HN 0.634 nan 8.210 nan 0.000 0.431 395 A N 4.985 127.863 122.820 0.096 0.000 2.371 395 A HA 0.600 4.932 4.320 0.021 0.000 0.311 395 A C -0.828 176.786 177.584 0.050 0.000 1.068 395 A CA -0.557 51.540 52.037 0.100 0.000 0.744 395 A CB 1.620 20.694 19.000 0.124 0.000 1.239 395 A HN 0.756 nan 8.150 nan 0.000 0.435 396 E N 1.740 121.961 120.200 0.036 0.000 2.266 396 E HA 0.559 4.922 4.350 0.021 0.000 0.277 396 E C -1.194 175.248 176.600 -0.264 0.000 1.018 396 E CA -0.443 55.867 56.400 -0.150 0.000 0.840 396 E CB 0.772 30.333 29.700 -0.232 0.000 1.082 396 E HN 0.616 nan 8.360 nan 0.000 0.395 397 L N 4.740 125.738 121.223 -0.374 0.000 2.282 397 L HA 0.439 4.792 4.340 0.021 0.000 0.288 397 L C -0.745 175.847 176.870 -0.463 0.000 1.033 397 L CA -0.631 54.060 54.840 -0.249 0.000 0.807 397 L CB 0.546 42.539 42.059 -0.109 0.000 1.209 397 L HN 0.525 nan 8.230 nan 0.000 0.423 398 F N 1.097 121.050 119.950 0.004 0.000 2.556 398 F HA 0.545 5.084 4.527 0.021 0.000 0.327 398 F C 0.243 176.042 175.800 -0.003 0.000 1.059 398 F CA -0.654 57.349 58.000 0.005 0.000 0.953 398 F CB 1.928 40.934 39.000 0.010 0.000 1.227 398 F HN 0.466 nan 8.300 nan 0.000 0.478 399 E N 0.596 120.917 120.200 0.201 0.000 2.408 399 E HA 0.575 4.938 4.350 0.021 0.000 0.275 399 E C -3.196 173.466 176.600 0.103 0.000 0.935 399 E CA -2.695 53.772 56.400 0.111 0.000 0.775 399 E CB 2.220 31.960 29.700 0.067 0.000 1.277 399 E HN 0.088 nan 8.360 nan 0.000 0.455 400 P HA 0.112 nan 4.420 nan 0.000 0.271 400 P C -0.118 177.202 177.300 0.033 0.000 1.218 400 P CA -0.305 62.817 63.100 0.037 0.000 0.780 400 P CB 0.660 32.367 31.700 0.011 0.000 0.901 401 R N 0.659 121.171 120.500 0.020 0.000 2.119 401 R HA 0.032 4.385 4.340 0.021 0.000 0.222 401 R C 0.516 176.815 176.300 -0.002 0.000 1.088 401 R CA 1.120 57.229 56.100 0.015 0.000 0.984 401 R CB 0.127 30.434 30.300 0.012 0.000 0.884 401 R HN 0.632 nan 8.270 nan 0.000 0.447 402 E N -0.493 119.693 120.200 -0.025 0.000 2.416 402 E HA 0.026 4.389 4.350 0.021 0.000 0.273 402 E C -0.836 175.738 176.600 -0.042 0.000 0.935 402 E CA -0.448 55.930 56.400 -0.037 0.000 0.784 402 E CB 1.523 31.183 29.700 -0.067 0.000 1.301 402 E HN 0.038 nan 8.360 nan 0.000 0.454 403 D N 0.010 120.396 120.400 -0.023 0.000 2.349 403 D HA 0.058 4.711 4.640 0.021 0.000 0.224 403 D C 1.105 177.383 176.300 -0.036 0.000 1.029 403 D CA 0.711 54.719 54.000 0.014 0.000 0.879 403 D CB 0.196 41.035 40.800 0.065 0.000 0.906 403 D HN 0.751 nan 8.370 nan 0.000 0.528 404 G N -0.010 108.665 108.800 -0.210 0.000 2.175 404 G HA2 -0.345 3.628 3.960 0.021 0.000 0.244 404 G HA3 -0.345 3.628 3.960 0.021 0.000 0.244 404 G C 1.162 175.751 174.900 -0.519 0.000 0.982 404 G CA 0.749 45.494 45.100 -0.591 0.000 0.641 404 G HN 0.634 nan 8.290 nan 0.000 0.527 405 S N -0.364 115.242 115.700 -0.157 0.000 2.428 405 S HA 0.111 4.594 4.470 0.021 0.000 0.230 405 S C 1.876 176.434 174.600 -0.069 0.000 1.014 405 S CA 1.470 59.644 58.200 -0.044 0.000 0.957 405 S CB -0.059 63.142 63.200 0.003 0.000 0.784 405 S HN 0.547 nan 8.310 nan 0.000 0.499 406 K N 1.105 121.445 120.400 -0.100 0.000 2.243 406 K HA 0.020 4.353 4.320 0.021 0.000 0.201 406 K C 0.775 177.328 176.600 -0.077 0.000 1.051 406 K CA 1.289 57.533 56.287 -0.072 0.000 0.970 406 K CB 0.027 32.489 32.500 -0.064 0.000 0.755 406 K HN 0.630 nan 8.250 nan 0.000 0.465 407 D N -1.801 118.516 120.400 -0.137 0.000 2.520 407 D HA 0.000 4.653 4.640 0.021 0.000 0.223 407 D C -0.170 176.057 176.300 -0.122 0.000 1.186 407 D CA -0.211 53.730 54.000 -0.097 0.000 0.821 407 D CB -0.063 40.673 40.800 -0.108 0.000 1.072 407 D HN -0.146 nan 8.370 nan 0.000 0.518 408 N N 0.331 118.873 118.700 -0.262 0.000 2.725 408 N HA -0.180 4.573 4.740 0.021 0.000 0.249 408 N C -0.793 174.403 175.510 -0.523 0.000 1.103 408 N CA 0.601 53.462 53.050 -0.314 0.000 0.707 408 N CB -1.514 37.005 38.487 0.053 0.000 1.043 408 N HN 0.513 nan 8.380 nan 0.000 0.553 409 I N 1.119 121.246 120.570 -0.738 0.000 2.359 409 I HA 0.175 4.358 4.170 0.021 0.000 0.284 409 I C -0.390 175.273 176.117 -0.757 0.000 1.018 409 I CA -0.633 60.233 61.300 -0.723 0.000 1.173 409 I CB 0.383 37.936 38.000 -0.745 0.000 1.326 409 I HN -0.069 nan 8.210 nan 0.000 0.462 410 Y N 6.833 126.958 120.300 -0.291 0.000 2.385 410 Y HA 0.535 5.098 4.550 0.021 0.000 0.341 410 Y C -0.151 175.649 175.900 -0.168 0.000 0.965 410 Y CA -0.604 57.377 58.100 -0.198 0.000 1.180 410 Y CB 0.877 39.230 38.460 -0.178 0.000 1.139 410 Y HN 0.366 nan 8.280 nan 0.000 0.502 411 L N 3.251 124.462 121.223 -0.021 0.000 2.331 411 L HA 0.595 4.947 4.340 0.021 0.000 0.275 411 L C 0.244 177.124 176.870 0.017 0.000 1.022 411 L CA -0.755 54.079 54.840 -0.010 0.000 0.812 411 L CB 1.826 43.873 42.059 -0.020 0.000 1.257 411 L HN 0.602 nan 8.230 nan 0.000 0.435 412 S N 1.463 117.168 115.700 0.009 0.000 2.693 412 S HA 0.627 5.110 4.470 0.021 0.000 0.276 412 S C -0.176 174.410 174.600 -0.023 0.000 1.192 412 S CA -0.983 57.210 58.200 -0.012 0.000 0.994 412 S CB 1.256 64.432 63.200 -0.040 0.000 1.012 412 S HN 0.514 nan 8.310 nan 0.000 0.550 413 R N 0.538 121.005 120.500 -0.054 0.000 2.500 413 R HA 0.490 4.843 4.340 0.021 0.000 0.277 413 R C -0.054 176.143 176.300 -0.171 0.000 1.026 413 R CA -0.496 55.574 56.100 -0.051 0.000 1.058 413 R CB 0.969 31.257 30.300 -0.021 0.000 1.078 413 R HN 0.665 nan 8.270 nan 0.000 0.509 414 S N 1.473 117.126 115.700 -0.080 0.000 2.563 414 S HA -0.009 4.474 4.470 0.021 0.000 0.284 414 S C -0.476 174.020 174.600 -0.173 0.000 1.331 414 S CA -0.088 58.041 58.200 -0.118 0.000 1.047 414 S CB 0.091 63.338 63.200 0.079 0.000 0.859 414 S HN 0.245 nan 8.310 nan 0.000 0.514 415 Y N 2.532 122.884 120.300 0.086 0.000 2.496 415 Y HA 0.130 4.693 4.550 0.022 0.000 0.334 415 Y C 1.075 176.983 175.900 0.013 0.000 1.080 415 Y CA -0.870 57.263 58.100 0.054 0.000 1.355 415 Y CB -0.063 38.436 38.460 0.065 0.000 1.193 415 Y HN 0.644 nan 8.280 nan 0.000 0.523 416 D N 1.420 121.888 120.400 0.112 0.000 2.440 416 D HA 0.286 4.939 4.640 0.021 0.000 0.269 416 D C 1.010 177.279 176.300 -0.053 0.000 1.249 416 D CA -0.163 53.847 54.000 0.018 0.000 1.055 416 D CB 0.416 41.211 40.800 -0.009 0.000 1.104 416 D HN 0.432 nan 8.370 nan 0.000 0.561 417 A N -0.547 122.217 122.820 -0.095 0.000 2.067 417 A HA 0.106 4.439 4.320 0.021 0.000 0.217 417 A C 1.096 178.398 177.584 -0.470 0.000 1.156 417 A CA 0.683 52.637 52.037 -0.139 0.000 0.683 417 A CB -1.065 17.949 19.000 0.024 0.000 0.808 417 A HN 0.625 nan 8.150 nan 0.000 0.455 418 S N 0.620 115.869 115.700 -0.752 0.000 2.560 418 S HA 0.220 4.703 4.470 0.021 0.000 0.284 418 S C 0.793 174.866 174.600 -0.878 0.000 1.327 418 S CA 0.167 57.530 58.200 -1.396 0.000 1.055 418 S CB 0.953 63.470 63.200 -1.138 0.000 0.868 418 S HN 0.702 nan 8.310 nan 0.000 0.506 419 S N 0.092 115.340 115.700 -0.752 0.000 2.671 419 S HA 0.180 4.663 4.470 0.021 0.000 0.220 419 S C 0.155 174.481 174.600 -0.457 0.000 0.951 419 S CA -0.235 57.668 58.200 -0.495 0.000 0.932 419 S CB -1.008 62.009 63.200 -0.304 0.000 0.777 419 S HN 1.047 nan 8.310 nan 0.000 0.508 420 H N -3.204 115.639 119.070 -0.377 0.000 2.946 420 H HA 0.642 5.212 4.556 0.023 0.000 0.365 420 H C -0.660 174.580 175.328 -0.147 0.000 1.197 420 H CA -1.335 54.579 56.048 -0.224 0.000 1.131 420 H CB -0.019 29.752 29.762 0.015 0.000 1.849 420 H HN -0.077 nan 8.280 nan 0.000 0.555 421 F N 0.222 120.294 119.950 0.204 0.000 2.773 421 F HA 0.145 4.683 4.527 0.019 0.000 0.304 421 F C 2.075 177.950 175.800 0.125 0.000 1.129 421 F CA 0.340 58.411 58.000 0.119 0.000 1.378 421 F CB -0.207 38.879 39.000 0.144 0.000 1.095 421 F HN 0.819 nan 8.300 nan 0.000 0.565 422 E N 0.436 120.851 120.200 0.359 0.000 2.038 422 E HA -0.240 4.123 4.350 0.021 0.000 0.195 422 E C 2.292 178.987 176.600 0.159 0.000 1.000 422 E CA 2.028 58.582 56.400 0.257 0.000 0.803 422 E CB 0.032 29.921 29.700 0.315 0.000 0.750 422 E HN 0.377 nan 8.360 nan 0.000 0.448 423 S N 0.231 115.992 115.700 0.102 0.000 2.423 423 S HA -0.138 4.345 4.470 0.021 0.000 0.231 423 S C 2.058 176.732 174.600 0.124 0.000 1.014 423 S CA 0.892 59.146 58.200 0.091 0.000 0.965 423 S CB -0.121 63.107 63.200 0.047 0.000 0.785 423 S HN 0.253 nan 8.310 nan 0.000 0.495 424 M N 2.258 121.971 119.600 0.189 0.000 2.099 424 M HA -0.079 4.413 4.480 0.021 0.000 0.262 424 M C 1.905 178.297 176.300 0.154 0.000 1.067 424 M CA 1.823 57.267 55.300 0.240 0.000 1.124 424 M CB -1.617 31.233 32.600 0.416 0.000 1.353 424 M HN 0.414 nan 8.290 nan 0.000 0.410 425 T N 0.847 115.484 114.554 0.138 0.000 2.788 425 T HA -0.143 4.220 4.350 0.021 0.000 0.268 425 T C 1.269 176.007 174.700 0.064 0.000 1.044 425 T CA 1.616 63.762 62.100 0.077 0.000 1.139 425 T CB -0.439 68.476 68.868 0.077 0.000 0.867 425 T HN 0.364 nan 8.240 nan 0.000 0.454 426 D N 1.018 121.465 120.400 0.078 0.000 2.123 426 D HA -0.103 4.549 4.640 0.021 0.000 0.196 426 D C 2.002 178.341 176.300 0.066 0.000 0.992 426 D CA 1.090 55.129 54.000 0.066 0.000 0.833 426 D CB -0.503 40.342 40.800 0.075 0.000 0.954 426 D HN 0.292 nan 8.370 nan 0.000 0.455 427 D N -0.086 120.358 120.400 0.073 0.000 2.117 427 D HA -0.106 4.546 4.640 0.021 0.000 0.197 427 D C 2.115 178.455 176.300 0.067 0.000 0.987 427 D CA 0.470 54.510 54.000 0.067 0.000 0.829 427 D CB -0.015 40.820 40.800 0.058 0.000 0.961 427 D HN -0.044 nan 8.370 nan 0.000 0.460 428 V N 0.783 120.735 119.914 0.063 0.000 2.287 428 V HA -0.254 3.879 4.120 0.021 0.000 0.248 428 V C 2.480 178.619 176.094 0.075 0.000 1.053 428 V CA 1.784 64.117 62.300 0.056 0.000 1.027 428 V CB -0.398 31.441 31.823 0.027 0.000 0.646 428 V HN 0.243 nan 8.190 nan 0.000 0.447 429 K N -0.279 120.153 120.400 0.055 0.000 2.026 429 K HA -0.255 4.078 4.320 0.021 0.000 0.208 429 K C 1.995 178.674 176.600 0.133 0.000 1.048 429 K CA 2.011 58.335 56.287 0.061 0.000 0.929 429 K CB -0.428 32.083 32.500 0.018 0.000 0.713 429 K HN 0.525 nan 8.250 nan 0.000 0.439 430 D N 0.946 121.413 120.400 0.111 0.000 2.097 430 D HA -0.136 4.517 4.640 0.021 0.000 0.195 430 D C 1.816 178.217 176.300 0.168 0.000 0.989 430 D CA 1.130 55.218 54.000 0.147 0.000 0.827 430 D CB -0.018 40.846 40.800 0.106 0.000 0.966 430 D HN 0.118 nan 8.370 nan 0.000 0.456 431 I N -0.531 120.105 120.570 0.110 0.000 2.226 431 I HA -0.237 3.945 4.170 0.021 0.000 0.245 431 I C 2.019 178.125 176.117 -0.018 0.000 1.100 431 I CA 0.909 62.240 61.300 0.051 0.000 1.374 431 I CB -0.418 37.602 38.000 0.033 0.000 1.057 431 I HN 0.129 nan 8.210 nan 0.000 0.413 432 Y N 0.884 121.145 120.300 -0.066 0.000 2.181 432 Y HA -0.334 4.230 4.550 0.022 0.000 0.288 432 Y C 2.364 178.176 175.900 -0.146 0.000 1.146 432 Y CA 1.598 59.626 58.100 -0.120 0.000 1.164 432 Y CB -0.367 38.049 38.460 -0.074 0.000 0.982 432 Y HN 0.143 nan 8.280 nan 0.000 0.515 433 F N 0.792 120.744 119.950 0.004 0.000 2.134 433 F HA -0.161 4.379 4.527 0.021 0.000 0.299 433 F C 2.268 177.964 175.800 -0.174 0.000 1.097 433 F CA 1.811 59.768 58.000 -0.073 0.000 1.264 433 F CB -0.456 38.550 39.000 0.010 0.000 1.001 433 F HN -0.118 nan 8.300 nan 0.000 0.479 434 R N -0.449 119.908 120.500 -0.238 0.000 2.092 434 R HA -0.098 4.255 4.340 0.021 0.000 0.231 434 R C 2.181 178.118 176.300 -0.605 0.000 1.119 434 R CA 1.489 57.403 56.100 -0.310 0.000 0.970 434 R CB -0.613 29.691 30.300 0.006 0.000 0.864 434 R HN 0.250 nan 8.270 nan 0.000 0.440 435 V N 0.011 119.432 119.914 -0.822 0.000 2.407 435 V HA -0.155 3.977 4.120 0.021 0.000 0.245 435 V C 2.095 177.755 176.094 -0.723 0.000 1.041 435 V CA 2.167 63.824 62.300 -1.072 0.000 1.040 435 V CB -0.099 31.185 31.823 -0.899 0.000 0.671 435 V HN 0.559 nan 8.190 nan 0.000 0.455 436 T N -3.628 110.476 114.554 -0.749 0.000 3.023 436 T HA 0.336 4.699 4.350 0.021 0.000 0.253 436 T C 1.538 175.917 174.700 -0.535 0.000 1.038 436 T CA 0.843 62.527 62.100 -0.693 0.000 0.962 436 T CB 0.819 69.029 68.868 -1.097 0.000 1.018 436 T HN 0.857 nan 8.240 nan 0.000 0.521 437 G N 2.376 110.831 108.800 -0.576 0.000 2.162 437 G HA2 -0.226 3.747 3.960 0.021 0.000 0.260 437 G HA3 -0.226 3.747 3.960 0.021 0.000 0.260 437 G C 0.022 174.741 174.900 -0.302 0.000 0.976 437 G CA 0.456 45.274 45.100 -0.471 0.000 0.655 437 G HN 1.179 nan 8.290 nan 0.000 0.533 438 H N -1.791 117.195 119.070 -0.140 0.000 3.012 438 H HA 0.622 5.191 4.556 0.021 0.000 0.367 438 H C -3.147 172.510 175.328 0.548 0.000 1.211 438 H CA -1.805 54.397 56.048 0.257 0.000 1.139 438 H CB 1.380 31.234 29.762 0.154 0.000 1.838 438 H HN 0.109 nan 8.280 nan 0.000 0.550 439 P HA -0.022 nan 4.420 nan 0.000 0.269 439 P C 0.164 177.655 177.300 0.319 0.000 1.215 439 P CA -0.557 62.760 63.100 0.363 0.000 0.780 439 P CB 1.100 32.877 31.700 0.128 0.000 0.898 440 L N 4.154 125.448 121.223 0.118 0.000 2.433 440 L HA 0.193 4.546 4.340 0.021 0.000 0.275 440 L C -0.379 176.416 176.870 -0.125 0.000 1.128 440 L CA -0.101 54.625 54.840 -0.189 0.000 0.875 440 L CB -0.245 41.522 42.059 -0.487 0.000 1.171 440 L HN 0.181 nan 8.230 nan 0.000 0.463 441 V N 3.728 123.585 119.914 -0.095 0.000 2.604 441 V HA 0.496 4.629 4.120 0.021 0.000 0.305 441 V C -0.053 175.925 176.094 -0.193 0.000 1.043 441 V CA -0.956 61.287 62.300 -0.095 0.000 0.888 441 V CB 1.634 33.450 31.823 -0.011 0.000 0.995 441 V HN 0.632 nan 8.190 nan 0.000 0.429 442 L N 4.079 125.174 121.223 -0.214 0.000 2.358 442 L HA 0.623 4.975 4.340 0.021 0.000 0.274 442 L C 0.760 177.596 176.870 -0.056 0.000 1.136 442 L CA 0.236 54.877 54.840 -0.333 0.000 0.970 442 L CB -0.402 41.498 42.059 -0.264 0.000 1.314 442 L HN 1.011 nan 8.230 nan 0.000 0.427 443 K N 0.000 120.419 120.400 0.031 0.000 2.780 443 K HA 0.000 4.333 4.320 0.021 0.000 0.191 443 K CA 0.000 56.357 56.287 0.117 0.000 0.838 443 K CB 0.000 32.541 32.500 0.069 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543