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 3hum_1_B DATA FIRST_RESID 25 DATA SEQUENCE TNSDVTPVQA ANQYGYAGLS AAYEPTSAVN VSQTGQLLYQ YNIDTKWNPA DATA SEQUENCE SMTKLMTMYL TLEAVNKGQL SLDDTVTMTN KEYIMSTLPE LSNTKLYPGQ DATA SEQUENCE VWTIADLLQI TVSNSSNAAA LILAKKVSKN TSDFVDLMNN KAKAIGMKNT DATA SEQUENCE HFVNPTGAEN SRLRSFAPTK YKDQERTVTT ARDYAILDLH VIKETPKILD DATA SEQUENCE FTKQLAPTTH AVTYYTFNFS LEGAKMSLPG TDGLKTGSSD TANYNHTITT DATA SEQUENCE KRGKFRINQV IMGAGDYKNL GGEKQRNMMG NALMERSFDQ YKYVKILSKG DATA SEQUENCE EQRINGKKYY VENDLYDVLP SDFSKKDYKL VVEDGKVHAD YPREFINKDY DATA SEQUENCE GPPTVEVH 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.661 174.700 -0.064 0.000 1.109 25 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 25 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 26 N N 1.844 120.503 118.700 -0.067 0.000 2.340 26 N HA 0.396 5.163 4.740 0.045 0.000 0.236 26 N C 0.502 175.971 175.510 -0.068 0.000 1.296 26 N CA -0.562 52.441 53.050 -0.078 0.000 0.896 26 N CB 0.479 38.964 38.487 -0.004 0.000 1.127 26 N HN 0.661 nan 8.380 nan 0.000 0.442 27 S N 0.443 116.058 115.700 -0.141 0.000 2.608 27 S HA -0.037 4.460 4.470 0.045 0.000 0.261 27 S C 0.915 175.547 174.600 0.054 0.000 1.314 27 S CA -0.566 57.601 58.200 -0.055 0.000 0.992 27 S CB 0.409 63.550 63.200 -0.098 0.000 0.935 27 S HN 0.761 nan 8.310 nan 0.000 0.564 28 D N -0.258 120.196 120.400 0.090 0.000 2.328 28 D HA 0.009 4.676 4.640 0.045 0.000 0.226 28 D C 0.295 176.660 176.300 0.107 0.000 1.066 28 D CA 0.041 54.093 54.000 0.087 0.000 0.861 28 D CB -0.341 40.502 40.800 0.072 0.000 0.912 28 D HN 0.251 nan 8.370 nan 0.000 0.521 29 V N -1.495 118.513 119.914 0.155 0.000 2.638 29 V HA 0.563 4.710 4.120 0.045 0.000 0.306 29 V C 0.225 176.407 176.094 0.147 0.000 1.052 29 V CA -0.619 61.762 62.300 0.136 0.000 0.885 29 V CB 1.018 32.914 31.823 0.122 0.000 0.999 29 V HN 0.127 nan 8.190 nan 0.000 0.424 30 T N 2.354 116.912 114.554 0.007 0.000 2.802 30 T HA 0.378 4.755 4.350 0.045 0.000 0.305 30 T C -1.429 173.134 174.700 -0.229 0.000 1.053 30 T CA -0.506 61.450 62.100 -0.240 0.000 1.058 30 T CB 0.957 69.673 68.868 -0.254 0.000 0.988 30 T HN 0.572 nan 8.240 nan 0.000 0.539 31 P HA -0.106 nan 4.420 nan 0.000 0.215 31 P C 1.755 178.945 177.300 -0.184 0.000 1.157 31 P CA 0.686 63.613 63.100 -0.288 0.000 0.874 31 P CB -0.193 31.346 31.700 -0.269 0.000 0.790 32 V N -0.461 119.367 119.914 -0.143 0.000 2.407 32 V HA -0.263 3.884 4.120 0.045 0.000 0.248 32 V C 2.444 178.521 176.094 -0.029 0.000 1.055 32 V CA 1.792 64.057 62.300 -0.059 0.000 1.049 32 V CB -1.248 30.569 31.823 -0.009 0.000 0.662 32 V HN 0.208 nan 8.190 nan 0.000 0.455 33 Q N -0.067 119.714 119.800 -0.032 0.000 2.083 33 Q HA -0.107 4.260 4.340 0.045 0.000 0.198 33 Q C 2.495 178.513 176.000 0.031 0.000 0.969 33 Q CA 1.571 57.380 55.803 0.010 0.000 0.838 33 Q CB -0.425 28.325 28.738 0.020 0.000 0.900 33 Q HN 0.646 nan 8.270 nan 0.000 0.436 34 A N 1.611 124.425 122.820 -0.011 0.000 1.883 34 A HA -0.214 4.133 4.320 0.045 0.000 0.217 34 A C 2.370 180.011 177.584 0.094 0.000 1.186 34 A CA 1.836 53.879 52.037 0.011 0.000 0.624 34 A CB -0.961 17.929 19.000 -0.183 0.000 0.822 34 A HN 0.409 nan 8.150 nan 0.000 0.444 35 A N 0.231 123.068 122.820 0.029 0.000 1.892 35 A HA -0.281 4.066 4.320 0.045 0.000 0.218 35 A C 1.887 179.585 177.584 0.190 0.000 1.188 35 A CA 2.126 54.220 52.037 0.096 0.000 0.631 35 A CB -1.010 17.977 19.000 -0.022 0.000 0.822 35 A HN 0.678 nan 8.150 nan 0.000 0.447 36 N N -0.332 118.434 118.700 0.110 0.000 2.094 36 N HA -0.215 4.552 4.740 0.045 0.000 0.191 36 N C 1.930 177.488 175.510 0.079 0.000 1.023 36 N CA 1.921 55.025 53.050 0.090 0.000 0.857 36 N CB -0.217 38.303 38.487 0.055 0.000 1.013 36 N HN 0.705 nan 8.380 nan 0.000 0.426 37 Q N -1.168 118.697 119.800 0.110 0.000 2.269 37 Q HA 0.007 4.373 4.340 0.045 0.000 0.201 37 Q C -0.058 175.907 176.000 -0.059 0.000 0.946 37 Q CA 0.660 56.483 55.803 0.033 0.000 0.877 37 Q CB 0.314 29.090 28.738 0.062 0.000 0.963 37 Q HN 0.474 nan 8.270 nan 0.000 0.472 38 Y N 0.033 120.355 120.300 0.037 0.000 2.793 38 Y HA 0.376 4.952 4.550 0.044 0.000 0.374 38 Y C 0.898 176.813 175.900 0.025 0.000 1.135 38 Y CA -0.046 58.077 58.100 0.038 0.000 1.451 38 Y CB 0.794 39.288 38.460 0.057 0.000 1.541 38 Y HN 0.207 nan 8.280 nan 0.000 0.546 39 G N -0.080 108.703 108.800 -0.027 0.000 2.195 39 G HA2 -0.342 3.645 3.960 0.045 0.000 0.246 39 G HA3 -0.342 3.645 3.960 0.045 0.000 0.246 39 G C -0.106 174.488 174.900 -0.510 0.000 0.984 39 G CA -0.033 44.905 45.100 -0.269 0.000 0.633 39 G HN 0.473 nan 8.290 nan 0.000 0.525 40 Y N 1.170 121.471 120.300 0.002 0.000 2.516 40 Y HA 0.700 5.277 4.550 0.044 0.000 0.341 40 Y C 1.057 176.944 175.900 -0.021 0.000 0.912 40 Y CA -0.740 57.347 58.100 -0.021 0.000 1.167 40 Y CB 0.236 38.675 38.460 -0.035 0.000 1.195 40 Y HN 0.556 nan 8.280 nan 0.000 0.610 41 A N 0.407 123.262 122.820 0.059 0.000 2.540 41 A HA 0.422 4.768 4.320 0.045 0.000 0.239 41 A C 1.522 179.130 177.584 0.041 0.000 1.061 41 A CA 1.324 53.384 52.037 0.038 0.000 0.758 41 A CB -0.444 18.558 19.000 0.003 0.000 0.991 41 A HN 1.249 nan 8.150 nan 0.000 0.502 42 G N 0.410 109.234 108.800 0.040 0.000 2.253 42 G HA2 -0.088 3.899 3.960 0.045 0.000 0.209 42 G HA3 -0.088 3.899 3.960 0.045 0.000 0.209 42 G C 0.085 175.009 174.900 0.041 0.000 0.997 42 G CA 0.120 45.241 45.100 0.035 0.000 0.640 42 G HN 1.527 nan 8.290 nan 0.000 0.496 43 L N 3.369 124.619 121.223 0.045 0.000 2.360 43 L HA 0.695 5.062 4.340 0.045 0.000 0.276 43 L C 0.933 177.852 176.870 0.082 0.000 1.121 43 L CA 0.126 54.978 54.840 0.020 0.000 0.845 43 L CB 0.989 43.034 42.059 -0.023 0.000 1.143 43 L HN 0.627 nan 8.230 nan 0.000 0.452 44 S N 3.639 119.443 115.700 0.174 0.000 2.672 44 S HA 0.630 5.127 4.470 0.045 0.000 0.276 44 S C 1.127 175.833 174.600 0.177 0.000 1.207 44 S CA -0.294 58.008 58.200 0.171 0.000 1.002 44 S CB 1.347 64.649 63.200 0.169 0.000 0.998 44 S HN 0.866 nan 8.310 nan 0.000 0.542 45 A N 0.701 123.576 122.820 0.091 0.000 2.178 45 A HA 0.246 4.593 4.320 0.045 0.000 0.218 45 A C 2.097 179.703 177.584 0.038 0.000 1.157 45 A CA 1.257 53.330 52.037 0.060 0.000 0.689 45 A CB -1.375 17.648 19.000 0.037 0.000 0.787 45 A HN 1.283 nan 8.150 nan 0.000 0.465 46 A N -1.805 121.014 122.820 -0.002 0.000 2.119 46 A HA 0.085 4.432 4.320 0.045 0.000 0.217 46 A C 1.625 179.051 177.584 -0.263 0.000 1.153 46 A CA 0.891 52.832 52.037 -0.160 0.000 0.692 46 A CB -0.534 18.301 19.000 -0.276 0.000 0.799 46 A HN 0.587 nan 8.150 nan 0.000 0.458 47 Y N -0.405 119.898 120.300 0.005 0.000 2.457 47 Y HA 0.230 4.806 4.550 0.044 0.000 0.263 47 Y C 0.755 176.650 175.900 -0.009 0.000 1.164 47 Y CA -0.357 57.743 58.100 -0.000 0.000 1.274 47 Y CB 0.001 38.444 38.460 -0.029 0.000 1.097 47 Y HN 0.246 nan 8.280 nan 0.000 0.523 48 E N 3.214 123.471 120.200 0.094 0.000 2.708 48 E HA -0.070 4.306 4.350 0.045 0.000 0.260 48 E C -2.382 174.249 176.600 0.052 0.000 0.937 48 E CA -0.971 55.461 56.400 0.054 0.000 0.953 48 E CB 0.279 30.013 29.700 0.057 0.000 0.915 48 E HN 0.105 nan 8.360 nan 0.000 0.487 49 P HA 0.120 nan 4.420 nan 0.000 0.281 49 P C 0.152 177.430 177.300 -0.036 0.000 1.264 49 P CA -0.451 62.647 63.100 -0.003 0.000 0.824 49 P CB 1.168 32.865 31.700 -0.005 0.000 1.092 50 T N -0.283 114.073 114.554 -0.330 0.000 2.665 50 T HA -0.067 4.310 4.350 0.045 0.000 0.268 50 T C 1.073 175.614 174.700 -0.265 0.000 1.035 50 T CA 1.947 63.755 62.100 -0.487 0.000 1.151 50 T CB -0.418 67.776 68.868 -1.123 0.000 0.862 50 T HN 0.786 nan 8.240 nan 0.000 0.438 51 S N -1.030 114.580 115.700 -0.151 0.000 2.643 51 S HA 0.800 5.297 4.470 0.045 0.000 0.270 51 S C -1.559 173.139 174.600 0.163 0.000 1.166 51 S CA -0.606 57.613 58.200 0.032 0.000 0.815 51 S CB 2.197 65.344 63.200 -0.090 0.000 1.139 51 S HN 0.675 nan 8.310 nan 0.000 0.472 52 A N -0.234 122.735 122.820 0.248 0.000 2.599 52 A HA 0.841 5.188 4.320 0.045 0.000 0.294 52 A C -1.612 176.126 177.584 0.257 0.000 1.055 52 A CA -0.598 51.585 52.037 0.243 0.000 0.683 52 A CB 1.373 20.528 19.000 0.258 0.000 1.278 52 A HN 1.923 nan 8.150 nan 0.000 0.412 53 V N 1.777 121.821 119.914 0.217 0.000 2.817 53 V HA 0.497 4.643 4.120 0.045 0.000 0.303 53 V C -1.359 174.810 176.094 0.124 0.000 1.151 53 V CA -0.615 61.782 62.300 0.161 0.000 0.929 53 V CB 2.108 33.975 31.823 0.073 0.000 1.030 53 V HN 0.993 nan 8.190 nan 0.000 0.427 54 N N 3.787 122.552 118.700 0.108 0.000 2.342 54 N HA 0.739 5.506 4.740 0.045 0.000 0.293 54 N C -1.570 173.886 175.510 -0.089 0.000 1.026 54 N CA -0.477 52.560 53.050 -0.022 0.000 0.857 54 N CB 2.654 41.097 38.487 -0.073 0.000 1.256 54 N HN 0.423 nan 8.380 nan 0.000 0.484 55 V N 2.050 121.880 119.914 -0.140 0.000 2.709 55 V HA 0.395 4.542 4.120 0.045 0.000 0.308 55 V C -0.025 175.943 176.094 -0.210 0.000 1.062 55 V CA -0.481 61.711 62.300 -0.181 0.000 0.901 55 V CB 1.815 33.539 31.823 -0.164 0.000 1.003 55 V HN 0.858 nan 8.190 nan 0.000 0.425 56 S N 4.233 119.811 115.700 -0.204 0.000 2.589 56 S HA 0.116 4.613 4.470 0.045 0.000 0.265 56 S C 0.856 175.390 174.600 -0.110 0.000 1.342 56 S CA 0.467 58.592 58.200 -0.125 0.000 1.005 56 S CB 1.115 64.348 63.200 0.055 0.000 0.909 56 S HN 0.878 nan 8.310 nan 0.000 0.555 57 Q N 0.818 120.571 119.800 -0.079 0.000 2.364 57 Q HA -0.058 4.309 4.340 0.045 0.000 0.207 57 Q C 1.812 177.805 176.000 -0.013 0.000 0.970 57 Q CA 2.023 57.777 55.803 -0.080 0.000 0.888 57 Q CB -0.959 27.733 28.738 -0.077 0.000 0.951 57 Q HN 0.988 nan 8.270 nan 0.000 0.469 58 T N -4.426 110.165 114.554 0.062 0.000 3.118 58 T HA 0.236 4.613 4.350 0.045 0.000 0.260 58 T C 1.363 176.200 174.700 0.228 0.000 1.139 58 T CA 0.480 62.695 62.100 0.192 0.000 1.085 58 T CB -0.032 69.007 68.868 0.286 0.000 0.934 58 T HN 0.442 nan 8.240 nan 0.000 0.518 59 G N 0.825 109.612 108.800 -0.021 0.000 2.157 59 G HA2 -0.266 3.721 3.960 0.045 0.000 0.239 59 G HA3 -0.266 3.721 3.960 0.045 0.000 0.239 59 G C -0.160 174.755 174.900 0.025 0.000 0.982 59 G CA 0.080 45.082 45.100 -0.162 0.000 0.650 59 G HN 0.829 nan 8.290 nan 0.000 0.527 60 Q N 0.394 120.106 119.800 -0.147 0.000 2.295 60 Q HA 0.587 4.954 4.340 0.045 0.000 0.259 60 Q C 0.655 176.424 176.000 -0.385 0.000 0.976 60 Q CA -0.662 54.783 55.803 -0.596 0.000 0.923 60 Q CB 0.330 28.678 28.738 -0.649 0.000 1.185 60 Q HN 0.423 nan 8.270 nan 0.000 0.410 61 L N 5.593 126.611 121.223 -0.340 0.000 2.462 61 L HA -0.034 4.333 4.340 0.045 0.000 0.272 61 L C 0.579 177.301 176.870 -0.248 0.000 1.166 61 L CA 0.249 54.953 54.840 -0.227 0.000 0.880 61 L CB 0.374 42.338 42.059 -0.157 0.000 1.142 61 L HN 0.792 nan 8.230 nan 0.000 0.473 62 L N 4.078 125.176 121.223 -0.208 0.000 2.749 62 L HA 0.245 4.612 4.340 0.045 0.000 0.242 62 L C -0.478 176.431 176.870 0.065 0.000 1.103 62 L CA -0.212 54.503 54.840 -0.209 0.000 0.906 62 L CB 0.302 42.110 42.059 -0.419 0.000 1.228 62 L HN 0.471 nan 8.230 nan 0.000 0.517 63 Y N 2.005 122.257 120.300 -0.080 0.000 2.436 63 Y HA 0.405 4.982 4.550 0.045 0.000 0.327 63 Y C -1.559 174.336 175.900 -0.010 0.000 1.138 63 Y CA -1.063 57.022 58.100 -0.025 0.000 1.042 63 Y CB 1.290 39.728 38.460 -0.038 0.000 1.302 63 Y HN 0.091 nan 8.280 nan 0.000 0.439 64 Q N 5.215 124.606 119.800 -0.682 0.000 2.347 64 Q HA 0.502 4.869 4.340 0.045 0.000 0.271 64 Q C -2.293 173.413 176.000 -0.490 0.000 1.064 64 Q CA -1.156 54.378 55.803 -0.449 0.000 0.800 64 Q CB 3.293 31.907 28.738 -0.207 0.000 1.304 64 Q HN 0.718 nan 8.270 nan 0.000 0.438 65 Y N 2.680 122.762 120.300 -0.364 0.000 2.301 65 Y HA 0.238 4.815 4.550 0.044 0.000 0.325 65 Y C -0.969 174.864 175.900 -0.111 0.000 1.103 65 Y CA -0.801 57.170 58.100 -0.215 0.000 1.182 65 Y CB 0.974 39.392 38.460 -0.070 0.000 1.139 65 Y HN 0.899 nan 8.280 nan 0.000 0.443 66 N N 4.236 122.686 118.700 -0.417 0.000 2.721 66 N HA -0.270 4.497 4.740 0.045 0.000 0.249 66 N C 1.055 176.464 175.510 -0.169 0.000 1.072 66 N CA 1.540 54.383 53.050 -0.346 0.000 0.710 66 N CB -1.357 36.823 38.487 -0.512 0.000 0.993 66 N HN 0.898 nan 8.380 nan 0.000 0.547 67 I N -4.090 116.416 120.570 -0.107 0.000 2.916 67 I HA -0.054 4.143 4.170 0.045 0.000 0.267 67 I C 0.585 176.687 176.117 -0.026 0.000 1.263 67 I CA 1.311 62.585 61.300 -0.045 0.000 1.471 67 I CB 0.059 38.039 38.000 -0.034 0.000 1.089 67 I HN -0.129 nan 8.210 nan 0.000 0.468 68 D N 1.090 121.464 120.400 -0.042 0.000 2.398 68 D HA 0.122 4.789 4.640 0.045 0.000 0.210 68 D C 0.315 176.608 176.300 -0.013 0.000 1.094 68 D CA 0.245 54.235 54.000 -0.017 0.000 0.839 68 D CB 0.562 41.352 40.800 -0.018 0.000 0.963 68 D HN 0.265 nan 8.370 nan 0.000 0.506 69 T N 1.854 116.388 114.554 -0.033 0.000 2.870 69 T HA 0.113 4.489 4.350 0.045 0.000 0.300 69 T C 0.707 175.441 174.700 0.057 0.000 0.989 69 T CA -0.139 61.956 62.100 -0.009 0.000 1.139 69 T CB 1.438 70.272 68.868 -0.057 0.000 0.920 69 T HN -0.114 nan 8.240 nan 0.000 0.537 70 K N 2.380 122.835 120.400 0.092 0.000 2.258 70 K HA 0.284 4.631 4.320 0.045 0.000 0.264 70 K C -0.466 176.316 176.600 0.302 0.000 1.007 70 K CA -0.289 56.077 56.287 0.131 0.000 0.941 70 K CB 1.055 33.599 32.500 0.073 0.000 0.966 70 K HN 0.618 nan 8.250 nan 0.000 0.480 71 W N 1.421 122.685 121.300 -0.060 0.000 3.161 71 W HA 0.045 4.731 4.660 0.044 0.000 0.314 71 W C -1.325 175.139 176.519 -0.091 0.000 1.245 71 W CA -0.751 56.553 57.345 -0.067 0.000 1.191 71 W CB 1.528 30.953 29.460 -0.059 0.000 1.392 71 W HN 0.510 nan 8.180 nan 0.000 0.568 72 N N 4.977 123.343 118.700 -0.558 0.000 2.405 72 N HA 0.138 4.904 4.740 0.045 0.000 0.260 72 N C -1.175 174.203 175.510 -0.220 0.000 1.152 72 N CA -1.384 51.423 53.050 -0.404 0.000 0.948 72 N CB 1.318 39.477 38.487 -0.547 0.000 1.111 72 N HN 0.061 nan 8.380 nan 0.000 0.485 73 P HA -0.029 nan 4.420 nan 0.000 0.233 73 P C 0.510 177.745 177.300 -0.109 0.000 1.167 73 P CA 0.717 63.718 63.100 -0.166 0.000 0.770 73 P CB 0.054 31.549 31.700 -0.341 0.000 0.837 74 A N 0.535 123.286 122.820 -0.114 0.000 5.481 74 A HA -0.309 4.038 4.320 0.045 0.000 0.318 74 A C 1.956 179.521 177.584 -0.031 0.000 1.837 74 A CA 1.916 53.899 52.037 -0.091 0.000 0.717 74 A CB -2.434 16.497 19.000 -0.114 0.000 1.349 74 A HN 0.204 nan 8.150 nan 0.000 0.388 75 S N -0.382 115.312 115.700 -0.011 0.000 2.469 75 S HA -0.099 4.398 4.470 0.045 0.000 0.238 75 S C 1.765 176.405 174.600 0.067 0.000 0.998 75 S CA 1.890 60.109 58.200 0.032 0.000 0.957 75 S CB -0.532 62.704 63.200 0.060 0.000 0.764 75 S HN 0.474 nan 8.310 nan 0.000 0.514 76 M N 0.460 120.091 119.600 0.051 0.000 2.539 76 M HA -0.081 4.426 4.480 0.045 0.000 0.261 76 M C 1.917 178.349 176.300 0.221 0.000 1.069 76 M CA 0.861 56.221 55.300 0.100 0.000 1.081 76 M CB -0.822 31.757 32.600 -0.034 0.000 1.412 76 M HN 0.174 nan 8.290 nan 0.000 0.482 77 T N 0.795 115.458 114.554 0.181 0.000 2.822 77 T HA -0.156 4.221 4.350 0.045 0.000 0.270 77 T C 1.661 176.483 174.700 0.203 0.000 1.064 77 T CA 1.245 63.531 62.100 0.309 0.000 1.131 77 T CB -0.151 68.853 68.868 0.227 0.000 0.858 77 T HN 0.442 nan 8.240 nan 0.000 0.483 78 K N 0.302 120.780 120.400 0.130 0.000 2.362 78 K HA 0.060 4.407 4.320 0.045 0.000 0.200 78 K C 1.999 178.644 176.600 0.075 0.000 1.046 78 K CA 0.325 56.649 56.287 0.063 0.000 0.952 78 K CB -0.197 32.316 32.500 0.021 0.000 0.753 78 K HN 0.172 nan 8.250 nan 0.000 0.466 79 L N 0.951 122.260 121.223 0.143 0.000 2.012 79 L HA -0.181 4.186 4.340 0.045 0.000 0.210 79 L C 2.225 179.148 176.870 0.089 0.000 1.073 79 L CA 1.669 56.579 54.840 0.117 0.000 0.748 79 L CB -0.420 41.742 42.059 0.170 0.000 0.891 79 L HN 0.152 nan 8.230 nan 0.000 0.431 80 M N -0.946 118.699 119.600 0.074 0.000 2.108 80 M HA -0.186 4.321 4.480 0.045 0.000 0.261 80 M C 2.077 178.391 176.300 0.023 0.000 1.066 80 M CA 2.436 57.737 55.300 0.002 0.000 1.107 80 M CB -0.975 31.453 32.600 -0.287 0.000 1.356 80 M HN 0.301 nan 8.290 nan 0.000 0.406 81 T N 0.680 115.259 114.554 0.042 0.000 2.746 81 T HA -0.157 4.220 4.350 0.045 0.000 0.267 81 T C 1.779 176.543 174.700 0.107 0.000 1.039 81 T CA 2.050 64.250 62.100 0.166 0.000 1.142 81 T CB -0.274 68.634 68.868 0.067 0.000 0.866 81 T HN 0.467 nan 8.240 nan 0.000 0.444 82 M N -0.170 119.460 119.600 0.051 0.000 2.099 82 M HA -0.065 4.442 4.480 0.045 0.000 0.262 82 M C 2.216 178.582 176.300 0.109 0.000 1.067 82 M CA 1.596 56.910 55.300 0.024 0.000 1.124 82 M CB -0.583 32.013 32.600 -0.006 0.000 1.353 82 M HN 0.184 nan 8.290 nan 0.000 0.410 83 Y N 1.677 121.965 120.300 -0.020 0.000 2.102 83 Y HA -0.253 4.323 4.550 0.044 0.000 0.280 83 Y C 1.884 177.776 175.900 -0.012 0.000 1.178 83 Y CA 1.706 59.794 58.100 -0.019 0.000 1.146 83 Y CB -0.703 37.727 38.460 -0.049 0.000 0.968 83 Y HN 0.124 nan 8.280 nan 0.000 0.504 84 L N -1.237 119.919 121.223 -0.112 0.000 2.156 84 L HA -0.166 4.201 4.340 0.045 0.000 0.208 84 L C 2.286 179.124 176.870 -0.053 0.000 1.095 84 L CA 1.449 56.139 54.840 -0.251 0.000 0.770 84 L CB -0.745 41.161 42.059 -0.255 0.000 0.914 84 L HN 0.147 nan 8.230 nan 0.000 0.439 85 T N 0.314 114.895 114.554 0.045 0.000 2.746 85 T HA -0.150 4.226 4.350 0.045 0.000 0.267 85 T C 1.854 176.553 174.700 -0.002 0.000 1.039 85 T CA 1.263 63.375 62.100 0.020 0.000 1.142 85 T CB -0.172 68.677 68.868 -0.031 0.000 0.866 85 T HN 0.204 nan 8.240 nan 0.000 0.444 86 L N 0.544 121.776 121.223 0.015 0.000 2.395 86 L HA 0.098 4.465 4.340 0.045 0.000 0.218 86 L C 2.605 179.492 176.870 0.028 0.000 1.130 86 L CA 0.768 55.636 54.840 0.047 0.000 0.826 86 L CB -0.302 41.823 42.059 0.110 0.000 0.941 86 L HN 0.327 nan 8.230 nan 0.000 0.451 87 E N 0.697 120.873 120.200 -0.039 0.000 2.076 87 E HA -0.171 4.205 4.350 0.045 0.000 0.190 87 E C 2.285 178.855 176.600 -0.051 0.000 0.979 87 E CA 0.952 57.306 56.400 -0.077 0.000 0.807 87 E CB 0.079 29.633 29.700 -0.243 0.000 0.761 87 E HN 0.403 nan 8.360 nan 0.000 0.454 88 A N 0.793 123.585 122.820 -0.048 0.000 1.908 88 A HA -0.152 4.195 4.320 0.045 0.000 0.218 88 A C 2.404 179.986 177.584 -0.003 0.000 1.181 88 A CA 1.553 53.577 52.037 -0.022 0.000 0.627 88 A CB -0.810 18.187 19.000 -0.005 0.000 0.818 88 A HN 0.229 nan 8.150 nan 0.000 0.445 89 V N 1.008 120.927 119.914 0.008 0.000 2.287 89 V HA -0.280 3.867 4.120 0.045 0.000 0.248 89 V C 2.210 178.317 176.094 0.022 0.000 1.053 89 V CA 2.224 64.536 62.300 0.021 0.000 1.027 89 V CB -1.022 30.824 31.823 0.039 0.000 0.646 89 V HN 0.557 nan 8.190 nan 0.000 0.447 90 N N 0.119 118.833 118.700 0.023 0.000 2.364 90 N HA -0.128 4.639 4.740 0.045 0.000 0.183 90 N C 1.672 177.190 175.510 0.014 0.000 1.022 90 N CA 1.047 54.112 53.050 0.025 0.000 0.883 90 N CB -0.264 38.242 38.487 0.031 0.000 0.965 90 N HN 0.514 nan 8.380 nan 0.000 0.438 91 K N -0.516 119.886 120.400 0.003 0.000 2.487 91 K HA 0.116 4.463 4.320 0.045 0.000 0.192 91 K C 0.840 177.442 176.600 0.003 0.000 1.027 91 K CA 0.412 56.698 56.287 -0.001 0.000 1.054 91 K CB 0.251 32.743 32.500 -0.012 0.000 0.824 91 K HN 0.208 nan 8.250 nan 0.000 0.510 92 G N 1.486 110.291 108.800 0.008 0.000 2.179 92 G HA2 -0.344 3.642 3.960 0.045 0.000 0.260 92 G HA3 -0.344 3.642 3.960 0.045 0.000 0.260 92 G C 0.638 175.542 174.900 0.007 0.000 0.977 92 G CA 0.496 45.602 45.100 0.009 0.000 0.641 92 G HN 0.407 nan 8.290 nan 0.000 0.533 93 Q N -1.340 118.463 119.800 0.004 0.000 2.369 93 Q HA 0.428 4.795 4.340 0.045 0.000 0.206 93 Q C 0.722 176.725 176.000 0.006 0.000 0.963 93 Q CA 1.181 56.986 55.803 0.004 0.000 0.894 93 Q CB 0.299 29.037 28.738 0.000 0.000 0.965 93 Q HN 0.685 nan 8.270 nan 0.000 0.475 94 L N -1.445 119.783 121.223 0.008 0.000 2.612 94 L HA 0.450 4.817 4.340 0.045 0.000 0.256 94 L C -1.711 175.168 176.870 0.015 0.000 0.949 94 L CA -0.438 54.407 54.840 0.009 0.000 0.867 94 L CB 2.261 44.323 42.059 0.004 0.000 1.417 94 L HN -0.169 nan 8.230 nan 0.000 0.414 95 S N 3.565 119.276 115.700 0.018 0.000 2.542 95 S HA 0.568 5.064 4.470 0.045 0.000 0.293 95 S C 0.976 175.598 174.600 0.037 0.000 1.089 95 S CA -0.722 57.495 58.200 0.028 0.000 0.961 95 S CB 1.219 64.435 63.200 0.026 0.000 1.062 95 S HN 0.769 nan 8.310 nan 0.000 0.483 96 L N 2.045 123.301 121.223 0.055 0.000 2.127 96 L HA -0.088 4.279 4.340 0.045 0.000 0.211 96 L C 1.661 178.573 176.870 0.070 0.000 1.089 96 L CA 1.261 56.148 54.840 0.079 0.000 0.757 96 L CB -0.498 41.639 42.059 0.130 0.000 0.899 96 L HN 0.666 nan 8.230 nan 0.000 0.434 97 D N -0.242 120.191 120.400 0.055 0.000 2.218 97 D HA -0.099 4.568 4.640 0.045 0.000 0.204 97 D C 0.613 176.938 176.300 0.041 0.000 0.976 97 D CA 0.713 54.739 54.000 0.044 0.000 0.853 97 D CB -0.277 40.542 40.800 0.033 0.000 0.939 97 D HN 0.287 nan 8.370 nan 0.000 0.481 98 D N -0.028 120.394 120.400 0.037 0.000 2.364 98 D HA 0.089 4.756 4.640 0.045 0.000 0.236 98 D C 0.844 177.172 176.300 0.046 0.000 1.221 98 D CA 0.688 54.708 54.000 0.033 0.000 0.891 98 D CB 0.587 41.400 40.800 0.023 0.000 1.190 98 D HN 0.133 nan 8.370 nan 0.000 0.449 99 T N -3.374 111.210 114.554 0.049 0.000 2.883 99 T HA 0.672 5.048 4.350 0.045 0.000 0.296 99 T C -0.744 173.996 174.700 0.067 0.000 1.117 99 T CA -0.892 61.252 62.100 0.074 0.000 1.006 99 T CB 1.346 70.258 68.868 0.074 0.000 1.191 99 T HN 0.076 nan 8.240 nan 0.000 0.508 100 V N 1.285 121.257 119.914 0.096 0.000 2.686 100 V HA 0.567 4.714 4.120 0.045 0.000 0.306 100 V C -0.177 175.984 176.094 0.112 0.000 1.065 100 V CA -0.705 61.635 62.300 0.068 0.000 0.894 100 V CB 2.241 34.081 31.823 0.029 0.000 1.004 100 V HN 1.177 nan 8.190 nan 0.000 0.424 101 T N 6.153 120.760 114.554 0.088 0.000 2.837 101 T HA 0.500 4.877 4.350 0.045 0.000 0.285 101 T C 0.022 174.776 174.700 0.091 0.000 0.984 101 T CA -0.530 61.638 62.100 0.114 0.000 1.049 101 T CB 0.909 69.830 68.868 0.088 0.000 0.947 101 T HN 0.365 nan 8.240 nan 0.000 0.472 102 M N 3.595 123.268 119.600 0.122 0.000 2.211 102 M HA 0.303 4.810 4.480 0.045 0.000 0.356 102 M C 0.949 177.295 176.300 0.075 0.000 1.216 102 M CA -0.374 54.968 55.300 0.071 0.000 1.134 102 M CB 0.426 33.081 32.600 0.090 0.000 1.564 102 M HN 0.833 nan 8.290 nan 0.000 0.463 103 T N -1.365 113.220 114.554 0.051 0.000 2.870 103 T HA 0.417 4.793 4.350 0.045 0.000 0.277 103 T C 1.033 175.776 174.700 0.072 0.000 1.000 103 T CA -0.778 61.357 62.100 0.058 0.000 0.982 103 T CB 0.943 69.839 68.868 0.046 0.000 1.249 103 T HN 0.497 nan 8.240 nan 0.000 0.589 104 N N 0.181 118.923 118.700 0.071 0.000 2.258 104 N HA -0.113 4.654 4.740 0.045 0.000 0.187 104 N C 1.637 177.222 175.510 0.125 0.000 1.012 104 N CA 0.958 54.067 53.050 0.097 0.000 0.870 104 N CB -0.387 38.139 38.487 0.065 0.000 0.977 104 N HN 0.669 nan 8.380 nan 0.000 0.434 105 K N 1.167 121.624 120.400 0.095 0.000 2.025 105 K HA -0.136 4.211 4.320 0.045 0.000 0.207 105 K C 1.245 177.845 176.600 -0.001 0.000 1.049 105 K CA 1.275 57.633 56.287 0.117 0.000 0.933 105 K CB 0.067 32.648 32.500 0.134 0.000 0.714 105 K HN -0.028 nan 8.250 nan 0.000 0.438 106 E N -0.106 120.057 120.200 -0.062 0.000 2.118 106 E HA -0.204 4.173 4.350 0.045 0.000 0.195 106 E C 1.685 178.170 176.600 -0.192 0.000 0.992 106 E CA 1.314 57.601 56.400 -0.189 0.000 0.804 106 E CB -0.434 29.162 29.700 -0.175 0.000 0.741 106 E HN 0.421 nan 8.360 nan 0.000 0.458 107 Y N 0.387 120.592 120.300 -0.159 0.000 2.165 107 Y HA -0.232 4.331 4.550 0.022 0.000 0.286 107 Y C 1.806 177.618 175.900 -0.147 0.000 1.155 107 Y CA 1.410 59.412 58.100 -0.163 0.000 1.164 107 Y CB -0.093 38.312 38.460 -0.091 0.000 0.978 107 Y HN -0.009 nan 8.280 nan 0.000 0.513 108 I N -0.209 120.368 120.570 0.013 0.000 2.202 108 I HA -0.366 3.831 4.170 0.045 0.000 0.242 108 I C 2.560 178.551 176.117 -0.210 0.000 1.091 108 I CA 1.578 62.873 61.300 -0.009 0.000 1.368 108 I CB -0.473 37.638 38.000 0.185 0.000 1.058 108 I HN 0.263 nan 8.210 nan 0.000 0.410 109 M N -0.105 119.249 119.600 -0.410 0.000 2.082 109 M HA -0.247 4.260 4.480 0.045 0.000 0.258 109 M C 2.271 178.294 176.300 -0.461 0.000 1.069 109 M CA 2.253 57.144 55.300 -0.682 0.000 1.102 109 M CB -0.605 31.484 32.600 -0.853 0.000 1.336 109 M HN 0.419 nan 8.290 nan 0.000 0.404 110 S N -1.211 114.208 115.700 -0.468 0.000 2.607 110 S HA -0.010 4.487 4.470 0.045 0.000 0.224 110 S C 1.142 175.488 174.600 -0.423 0.000 0.969 110 S CA 0.934 58.863 58.200 -0.452 0.000 0.927 110 S CB -0.654 62.236 63.200 -0.517 0.000 0.772 110 S HN 0.569 nan 8.310 nan 0.000 0.533 111 T N -1.323 112.997 114.554 -0.391 0.000 3.209 111 T HA 0.419 4.796 4.350 0.045 0.000 0.295 111 T C 0.222 174.830 174.700 -0.152 0.000 0.977 111 T CA -0.606 61.316 62.100 -0.298 0.000 0.922 111 T CB -0.495 68.138 68.868 -0.392 0.000 1.152 111 T HN 0.264 nan 8.240 nan 0.000 0.527 112 L N 2.623 123.766 121.223 -0.132 0.000 2.573 112 L HA 0.199 4.566 4.340 0.045 0.000 0.290 112 L C -2.051 174.791 176.870 -0.048 0.000 1.247 112 L CA -1.230 53.578 54.840 -0.055 0.000 0.876 112 L CB -0.063 41.970 42.059 -0.043 0.000 1.123 112 L HN 0.098 nan 8.230 nan 0.000 0.505 113 P HA 0.106 nan 4.420 nan 0.000 0.275 113 P C -0.295 176.992 177.300 -0.023 0.000 1.228 113 P CA -0.121 62.968 63.100 -0.018 0.000 0.786 113 P CB 0.695 32.392 31.700 -0.005 0.000 0.927 114 E N -0.967 119.220 120.200 -0.021 0.000 3.496 114 E HA -0.177 4.199 4.350 0.045 0.000 0.300 114 E C -0.595 175.985 176.600 -0.034 0.000 0.877 114 E CA 0.898 57.284 56.400 -0.022 0.000 1.050 114 E CB -1.990 27.695 29.700 -0.024 0.000 1.532 114 E HN 0.460 nan 8.360 nan 0.000 0.447 115 L N 0.395 121.593 121.223 -0.042 0.000 2.365 115 L HA 0.357 4.723 4.340 0.045 0.000 0.273 115 L C 0.597 177.438 176.870 -0.048 0.000 1.000 115 L CA -0.850 53.959 54.840 -0.052 0.000 0.819 115 L CB 1.939 43.957 42.059 -0.068 0.000 1.284 115 L HN -0.174 nan 8.230 nan 0.000 0.418 116 S N 2.990 118.668 115.700 -0.036 0.000 2.784 116 S HA 0.037 4.533 4.470 0.045 0.000 0.322 116 S C -0.180 174.395 174.600 -0.042 0.000 1.234 116 S CA 0.479 58.670 58.200 -0.014 0.000 1.064 116 S CB -0.463 62.739 63.200 0.003 0.000 0.787 116 S HN 0.558 nan 8.310 nan 0.000 0.506 117 N N 0.161 118.847 118.700 -0.025 0.000 3.545 117 N HA 0.310 5.077 4.740 0.045 0.000 0.227 117 N C -1.357 174.136 175.510 -0.028 0.000 1.380 117 N CA -0.469 52.533 53.050 -0.081 0.000 0.892 117 N CB 2.027 40.429 38.487 -0.142 0.000 1.441 117 N HN 0.509 nan 8.380 nan 0.000 0.497 118 T N 0.323 114.829 114.554 -0.081 0.000 2.893 118 T HA 0.495 4.872 4.350 0.045 0.000 0.293 118 T C -0.991 173.608 174.700 -0.167 0.000 1.027 118 T CA -0.489 61.613 62.100 0.004 0.000 0.988 118 T CB 0.851 69.854 68.868 0.225 0.000 1.043 118 T HN 0.298 nan 8.240 nan 0.000 0.461 119 K N 3.156 123.455 120.400 -0.168 0.000 2.412 119 K HA 0.395 4.741 4.320 0.045 0.000 0.281 119 K C -0.535 175.802 176.600 -0.439 0.000 1.027 119 K CA 0.170 56.211 56.287 -0.410 0.000 0.989 119 K CB 0.272 32.490 32.500 -0.471 0.000 0.935 119 K HN 0.445 nan 8.250 nan 0.000 0.475 120 L N 5.063 125.993 121.223 -0.488 0.000 2.295 120 L HA 0.315 4.681 4.340 0.045 0.000 0.281 120 L C -0.808 176.010 176.870 -0.086 0.000 1.018 120 L CA -0.959 53.687 54.840 -0.324 0.000 0.841 120 L CB 0.313 42.072 42.059 -0.501 0.000 1.218 120 L HN 0.500 nan 8.230 nan 0.000 0.424 121 Y N 3.722 124.173 120.300 0.253 0.000 2.402 121 Y HA 0.193 4.780 4.550 0.062 0.000 0.333 121 Y C -1.827 174.178 175.900 0.175 0.000 1.076 121 Y CA -2.316 55.935 58.100 0.252 0.000 1.299 121 Y CB 0.136 38.724 38.460 0.213 0.000 1.197 121 Y HN 0.391 nan 8.280 nan 0.000 0.517 122 P HA 0.042 nan 4.420 nan 0.000 0.262 122 P C 0.876 178.275 177.300 0.164 0.000 1.182 122 P CA 1.665 64.860 63.100 0.158 0.000 0.761 122 P CB 0.612 32.364 31.700 0.086 0.000 0.795 123 G N 1.957 110.842 108.800 0.143 0.000 2.490 123 G HA2 -0.222 3.765 3.960 0.045 0.000 0.214 123 G HA3 -0.222 3.765 3.960 0.045 0.000 0.214 123 G C 0.044 175.047 174.900 0.171 0.000 1.151 123 G CA -0.439 44.739 45.100 0.130 0.000 0.684 123 G HN 0.580 nan 8.290 nan 0.000 0.518 124 Q N 0.647 120.599 119.800 0.253 0.000 2.333 124 Q HA 0.407 4.774 4.340 0.045 0.000 0.299 124 Q C -0.214 175.983 176.000 0.328 0.000 1.067 124 Q CA 0.426 56.424 55.803 0.325 0.000 0.943 124 Q CB 1.662 30.696 28.738 0.494 0.000 1.233 124 Q HN 0.295 nan 8.270 nan 0.000 0.401 125 V N 3.079 123.156 119.914 0.272 0.000 2.384 125 V HA 0.295 4.441 4.120 0.045 0.000 0.287 125 V C -0.965 175.258 176.094 0.216 0.000 1.020 125 V CA -0.630 61.806 62.300 0.227 0.000 0.850 125 V CB 0.621 32.516 31.823 0.120 0.000 0.987 125 V HN 0.654 nan 8.190 nan 0.000 0.436 126 W N 2.895 124.235 121.300 0.067 0.000 2.587 126 W HA 0.601 5.277 4.660 0.025 0.000 0.324 126 W C 0.704 177.248 176.519 0.043 0.000 1.040 126 W CA -0.530 56.849 57.345 0.056 0.000 1.222 126 W CB 1.873 31.276 29.460 -0.095 0.000 1.381 126 W HN 0.660 nan 8.180 nan 0.000 0.483 127 T N 0.427 115.108 114.554 0.212 0.000 2.868 127 T HA 0.138 4.515 4.350 0.045 0.000 0.292 127 T C 1.179 175.960 174.700 0.135 0.000 1.028 127 T CA -0.568 61.616 62.100 0.141 0.000 1.059 127 T CB 0.977 69.904 68.868 0.098 0.000 0.991 127 T HN 0.230 nan 8.240 nan 0.000 0.531 128 I N 1.615 122.228 120.570 0.071 0.000 2.163 128 I HA -0.154 4.043 4.170 0.045 0.000 0.243 128 I C 2.951 179.060 176.117 -0.013 0.000 1.085 128 I CA 1.582 62.889 61.300 0.011 0.000 1.347 128 I CB -2.106 35.889 38.000 -0.007 0.000 1.044 128 I HN 0.934 nan 8.210 nan 0.000 0.408 129 A N 0.398 123.252 122.820 0.055 0.000 1.884 129 A HA -0.272 4.074 4.320 0.045 0.000 0.219 129 A C 2.046 179.696 177.584 0.111 0.000 1.197 129 A CA 2.418 54.530 52.037 0.125 0.000 0.637 129 A CB -0.889 18.287 19.000 0.294 0.000 0.827 129 A HN 0.397 nan 8.150 nan 0.000 0.450 130 D N -0.503 119.996 120.400 0.166 0.000 2.219 130 D HA -0.033 4.633 4.640 0.045 0.000 0.205 130 D C 1.852 178.287 176.300 0.224 0.000 0.970 130 D CA 0.706 54.843 54.000 0.229 0.000 0.851 130 D CB -0.207 40.742 40.800 0.247 0.000 0.943 130 D HN 0.477 nan 8.370 nan 0.000 0.488 131 L N -0.165 121.133 121.223 0.125 0.000 2.109 131 L HA -0.050 4.316 4.340 0.045 0.000 0.207 131 L C 2.361 179.117 176.870 -0.189 0.000 1.086 131 L CA 0.400 55.209 54.840 -0.052 0.000 0.760 131 L CB -0.176 41.820 42.059 -0.104 0.000 0.910 131 L HN 0.038 nan 8.230 nan 0.000 0.437 132 L N -0.533 120.516 121.223 -0.290 0.000 2.046 132 L HA -0.255 4.111 4.340 0.045 0.000 0.208 132 L C 2.706 179.341 176.870 -0.391 0.000 1.077 132 L CA 1.148 55.694 54.840 -0.490 0.000 0.747 132 L CB -0.339 41.106 42.059 -1.022 0.000 0.896 132 L HN 0.292 nan 8.230 nan 0.000 0.432 133 Q N 0.676 120.336 119.800 -0.234 0.000 2.124 133 Q HA -0.194 4.172 4.340 0.045 0.000 0.202 133 Q C 1.933 177.859 176.000 -0.123 0.000 0.977 133 Q CA 1.821 57.617 55.803 -0.012 0.000 0.850 133 Q CB -0.229 28.607 28.738 0.164 0.000 0.901 133 Q HN 0.728 nan 8.270 nan 0.000 0.429 134 I N -3.737 116.717 120.570 -0.194 0.000 3.226 134 I HA 0.077 4.274 4.170 0.045 0.000 0.277 134 I C 1.563 177.523 176.117 -0.262 0.000 1.243 134 I CA 0.765 61.851 61.300 -0.357 0.000 1.459 134 I CB -0.379 37.344 38.000 -0.462 0.000 1.093 134 I HN -0.112 nan 8.210 nan 0.000 0.453 135 T N 1.294 115.719 114.554 -0.214 0.000 2.674 135 T HA -0.172 4.205 4.350 0.045 0.000 0.265 135 T C 2.015 176.645 174.700 -0.116 0.000 1.039 135 T CA 2.016 64.014 62.100 -0.169 0.000 1.150 135 T CB -0.322 68.440 68.868 -0.176 0.000 0.864 135 T HN 0.364 nan 8.240 nan 0.000 0.427 136 V N 0.658 120.505 119.914 -0.112 0.000 2.346 136 V HA -0.087 4.060 4.120 0.045 0.000 0.244 136 V C 2.425 178.433 176.094 -0.143 0.000 1.037 136 V CA 2.140 64.391 62.300 -0.080 0.000 1.029 136 V CB -0.586 31.213 31.823 -0.040 0.000 0.663 136 V HN 0.423 nan 8.190 nan 0.000 0.454 137 S N 0.702 116.296 115.700 -0.178 0.000 2.368 137 S HA -0.149 4.348 4.470 0.045 0.000 0.224 137 S C 1.791 176.201 174.600 -0.317 0.000 1.029 137 S CA 2.004 60.046 58.200 -0.263 0.000 0.988 137 S CB -0.456 62.657 63.200 -0.145 0.000 0.838 137 S HN 0.788 nan 8.310 nan 0.000 0.462 138 N N 0.468 119.087 118.700 -0.136 0.000 2.254 138 N HA 0.073 4.840 4.740 0.045 0.000 0.190 138 N C -0.301 175.344 175.510 0.225 0.000 1.107 138 N CA 0.307 53.426 53.050 0.115 0.000 0.869 138 N CB 0.134 38.590 38.487 -0.051 0.000 0.983 138 N HN 0.017 nan 8.380 nan 0.000 0.487 139 S N -0.336 115.430 115.700 0.110 0.000 3.631 139 S HA -0.213 4.283 4.470 0.045 0.000 0.366 139 S C -0.153 174.448 174.600 0.002 0.000 0.993 139 S CA 0.713 58.966 58.200 0.089 0.000 1.167 139 S CB -2.290 61.019 63.200 0.182 0.000 0.909 139 S HN 0.532 nan 8.310 nan 0.000 0.478 140 S N 0.967 116.618 115.700 -0.081 0.000 2.443 140 S HA 0.219 4.715 4.470 0.045 0.000 0.284 140 S C 1.419 175.920 174.600 -0.166 0.000 1.206 140 S CA -0.572 57.541 58.200 -0.145 0.000 1.074 140 S CB 0.274 63.328 63.200 -0.243 0.000 0.963 140 S HN 0.485 nan 8.310 nan 0.000 0.501 141 N N 4.395 123.002 118.700 -0.154 0.000 2.084 141 N HA -0.142 4.624 4.740 0.045 0.000 0.190 141 N C 2.017 177.387 175.510 -0.233 0.000 1.030 141 N CA 1.492 54.442 53.050 -0.166 0.000 0.849 141 N CB -0.458 37.945 38.487 -0.140 0.000 1.012 141 N HN 0.784 nan 8.380 nan 0.000 0.423 142 A N 1.437 124.082 122.820 -0.291 0.000 1.883 142 A HA -0.061 4.286 4.320 0.045 0.000 0.217 142 A C 2.423 179.791 177.584 -0.360 0.000 1.186 142 A CA 1.996 53.814 52.037 -0.365 0.000 0.624 142 A CB -0.871 17.877 19.000 -0.419 0.000 0.822 142 A HN 0.355 nan 8.150 nan 0.000 0.444 143 A N -0.222 122.379 122.820 -0.365 0.000 1.908 143 A HA 0.094 4.441 4.320 0.045 0.000 0.218 143 A C 2.484 179.888 177.584 -0.300 0.000 1.181 143 A CA 2.313 54.137 52.037 -0.356 0.000 0.627 143 A CB -0.997 17.789 19.000 -0.356 0.000 0.818 143 A HN 1.145 nan 8.150 nan 0.000 0.445 144 A N -0.639 122.023 122.820 -0.263 0.000 1.969 144 A HA 0.088 4.435 4.320 0.045 0.000 0.218 144 A C 2.131 179.527 177.584 -0.313 0.000 1.169 144 A CA 1.269 53.153 52.037 -0.256 0.000 0.635 144 A CB -0.477 18.413 19.000 -0.183 0.000 0.810 144 A HN 0.474 nan 8.150 nan 0.000 0.445 145 L N -0.818 120.235 121.223 -0.283 0.000 2.027 145 L HA -0.129 4.238 4.340 0.045 0.000 0.206 145 L C 2.401 179.093 176.870 -0.296 0.000 1.074 145 L CA 1.208 55.882 54.840 -0.276 0.000 0.745 145 L CB -0.457 41.451 42.059 -0.251 0.000 0.898 145 L HN 0.330 nan 8.230 nan 0.000 0.433 146 I N -0.401 119.993 120.570 -0.294 0.000 2.315 146 I HA -0.289 3.908 4.170 0.045 0.000 0.248 146 I C 2.331 178.287 176.117 -0.269 0.000 1.117 146 I CA 1.209 62.355 61.300 -0.258 0.000 1.404 146 I CB -0.102 37.739 38.000 -0.264 0.000 1.071 146 I HN 0.199 nan 8.210 nan 0.000 0.419 147 L N 0.162 121.192 121.223 -0.322 0.000 2.093 147 L HA -0.145 4.222 4.340 0.045 0.000 0.208 147 L C 2.817 179.380 176.870 -0.512 0.000 1.085 147 L CA 1.141 55.777 54.840 -0.340 0.000 0.755 147 L CB -0.705 41.162 42.059 -0.320 0.000 0.904 147 L HN 0.210 nan 8.230 nan 0.000 0.435 148 A N 0.180 122.520 122.820 -0.800 0.000 1.940 148 A HA -0.252 4.094 4.320 0.045 0.000 0.219 148 A C 2.293 179.570 177.584 -0.511 0.000 1.176 148 A CA 1.887 53.121 52.037 -1.338 0.000 0.631 148 A CB -0.359 17.966 19.000 -1.126 0.000 0.814 148 A HN 0.315 nan 8.150 nan 0.000 0.446 149 K N -0.772 119.442 120.400 -0.310 0.000 2.366 149 K HA 0.009 4.356 4.320 0.045 0.000 0.198 149 K C 1.658 178.197 176.600 -0.103 0.000 1.044 149 K CA 0.658 56.859 56.287 -0.144 0.000 0.973 149 K CB 0.122 32.559 32.500 -0.106 0.000 0.767 149 K HN 0.175 nan 8.250 nan 0.000 0.475 150 K N 0.170 120.490 120.400 -0.133 0.000 2.228 150 K HA 0.015 4.362 4.320 0.045 0.000 0.202 150 K C 1.832 178.408 176.600 -0.040 0.000 1.051 150 K CA 0.714 56.954 56.287 -0.078 0.000 0.960 150 K CB 0.136 32.584 32.500 -0.086 0.000 0.743 150 K HN -0.023 nan 8.250 nan 0.000 0.458 151 V N 0.456 120.350 119.914 -0.034 0.000 2.599 151 V HA -0.010 4.137 4.120 0.045 0.000 0.245 151 V C 0.853 177.013 176.094 0.109 0.000 1.046 151 V CA 0.819 63.162 62.300 0.073 0.000 1.065 151 V CB 0.216 32.178 31.823 0.231 0.000 0.703 151 V HN 0.065 nan 8.190 nan 0.000 0.464 152 S N -1.629 114.149 115.700 0.131 0.000 2.671 152 S HA 0.408 4.905 4.470 0.045 0.000 0.299 152 S C 0.548 175.187 174.600 0.065 0.000 1.116 152 S CA -0.700 57.575 58.200 0.124 0.000 0.912 152 S CB 2.518 65.854 63.200 0.226 0.000 1.130 152 S HN 0.124 nan 8.310 nan 0.000 0.501 153 K N 0.906 121.338 120.400 0.054 0.000 2.009 153 K HA -0.103 4.244 4.320 0.045 0.000 0.210 153 K C 0.434 177.055 176.600 0.036 0.000 1.049 153 K CA 1.839 58.147 56.287 0.035 0.000 0.929 153 K CB -0.060 32.459 32.500 0.032 0.000 0.714 153 K HN 0.705 nan 8.250 nan 0.000 0.440 154 N N -3.255 115.477 118.700 0.054 0.000 3.038 154 N HA 0.050 4.816 4.740 0.045 0.000 0.307 154 N C 0.232 175.790 175.510 0.080 0.000 1.441 154 N CA -0.591 52.491 53.050 0.053 0.000 0.772 154 N CB 0.675 39.194 38.487 0.054 0.000 1.651 154 N HN -0.162 nan 8.380 nan 0.000 0.593 155 T N -1.921 112.678 114.554 0.075 0.000 3.023 155 T HA 0.032 4.409 4.350 0.045 0.000 0.266 155 T C 1.089 175.877 174.700 0.148 0.000 1.093 155 T CA 1.329 63.484 62.100 0.090 0.000 1.129 155 T CB -0.606 68.286 68.868 0.040 0.000 0.899 155 T HN 0.404 nan 8.240 nan 0.000 0.491 156 S N 1.396 117.189 115.700 0.155 0.000 2.368 156 S HA -0.069 4.427 4.470 0.045 0.000 0.224 156 S C 1.716 176.447 174.600 0.218 0.000 1.029 156 S CA 1.200 59.540 58.200 0.233 0.000 0.988 156 S CB -0.395 62.927 63.200 0.203 0.000 0.838 156 S HN 0.597 nan 8.310 nan 0.000 0.462 157 D N 0.778 121.267 120.400 0.148 0.000 2.117 157 D HA -0.073 4.594 4.640 0.045 0.000 0.197 157 D C 1.557 177.908 176.300 0.085 0.000 0.987 157 D CA 0.795 54.858 54.000 0.105 0.000 0.829 157 D CB -0.349 40.500 40.800 0.082 0.000 0.961 157 D HN 0.353 nan 8.370 nan 0.000 0.460 158 F N 1.353 121.291 119.950 -0.020 0.000 2.134 158 F HA -0.199 4.356 4.527 0.047 0.000 0.299 158 F C 2.220 177.955 175.800 -0.107 0.000 1.097 158 F CA 0.954 58.911 58.000 -0.071 0.000 1.264 158 F CB -0.093 38.854 39.000 -0.088 0.000 1.001 158 F HN -0.217 nan 8.300 nan 0.000 0.479 159 V N 0.185 120.098 119.914 -0.001 0.000 2.515 159 V HA -0.277 3.870 4.120 0.045 0.000 0.250 159 V C 1.995 177.990 176.094 -0.165 0.000 1.058 159 V CA 1.973 64.136 62.300 -0.228 0.000 1.064 159 V CB -0.759 30.726 31.823 -0.563 0.000 0.675 159 V HN 0.284 nan 8.190 nan 0.000 0.461 160 D N 0.130 120.554 120.400 0.040 0.000 2.123 160 D HA -0.171 4.496 4.640 0.045 0.000 0.196 160 D C 2.017 178.282 176.300 -0.057 0.000 0.992 160 D CA 1.198 55.252 54.000 0.089 0.000 0.833 160 D CB -0.219 40.645 40.800 0.107 0.000 0.954 160 D HN 0.371 nan 8.370 nan 0.000 0.455 161 L N 0.428 121.536 121.223 -0.192 0.000 2.083 161 L HA -0.126 4.241 4.340 0.045 0.000 0.209 161 L C 2.300 178.950 176.870 -0.367 0.000 1.083 161 L CA 1.374 56.032 54.840 -0.303 0.000 0.752 161 L CB -0.373 41.411 42.059 -0.458 0.000 0.899 161 L HN -0.035 nan 8.230 nan 0.000 0.433 162 M N -0.774 118.536 119.600 -0.484 0.000 2.065 162 M HA -0.216 4.291 4.480 0.045 0.000 0.259 162 M C 1.980 178.213 176.300 -0.111 0.000 1.069 162 M CA 1.850 56.872 55.300 -0.463 0.000 1.110 162 M CB -0.683 31.495 32.600 -0.703 0.000 1.328 162 M HN 0.299 nan 8.290 nan 0.000 0.405 163 N N 0.556 119.270 118.700 0.022 0.000 2.142 163 N HA -0.110 4.657 4.740 0.045 0.000 0.186 163 N C 1.376 176.940 175.510 0.089 0.000 1.023 163 N CA 1.224 54.371 53.050 0.162 0.000 0.852 163 N CB -0.734 37.880 38.487 0.213 0.000 0.998 163 N HN 0.378 nan 8.380 nan 0.000 0.424 164 N N 1.450 120.164 118.700 0.023 0.000 2.104 164 N HA -0.171 4.596 4.740 0.045 0.000 0.190 164 N C 1.717 177.215 175.510 -0.019 0.000 1.024 164 N CA 0.998 54.047 53.050 -0.002 0.000 0.853 164 N CB -0.334 38.134 38.487 -0.032 0.000 1.008 164 N HN 0.267 nan 8.380 nan 0.000 0.424 165 K N 1.341 121.707 120.400 -0.057 0.000 2.057 165 K HA 0.065 4.412 4.320 0.045 0.000 0.207 165 K C 1.815 178.420 176.600 0.008 0.000 1.049 165 K CA 1.307 57.560 56.287 -0.056 0.000 0.931 165 K CB -0.590 31.840 32.500 -0.117 0.000 0.714 165 K HN 0.102 nan 8.250 nan 0.000 0.440 166 A N 0.880 123.747 122.820 0.079 0.000 1.883 166 A HA -0.230 4.116 4.320 0.045 0.000 0.217 166 A C 2.178 179.800 177.584 0.064 0.000 1.186 166 A CA 2.116 54.229 52.037 0.126 0.000 0.624 166 A CB -0.628 18.512 19.000 0.233 0.000 0.822 166 A HN 0.428 nan 8.150 nan 0.000 0.444 167 K N -0.609 119.825 120.400 0.056 0.000 2.026 167 K HA -0.052 4.295 4.320 0.045 0.000 0.208 167 K C 2.203 178.810 176.600 0.012 0.000 1.048 167 K CA 1.158 57.467 56.287 0.036 0.000 0.929 167 K CB -0.328 32.194 32.500 0.038 0.000 0.713 167 K HN 0.391 nan 8.250 nan 0.000 0.439 168 A N 1.308 124.124 122.820 -0.006 0.000 1.940 168 A HA -0.138 4.208 4.320 0.045 0.000 0.219 168 A C 1.967 179.522 177.584 -0.049 0.000 1.176 168 A CA 1.805 53.827 52.037 -0.025 0.000 0.631 168 A CB -0.711 18.267 19.000 -0.037 0.000 0.814 168 A HN 0.558 nan 8.150 nan 0.000 0.446 169 I N -5.086 115.430 120.570 -0.089 0.000 3.883 169 I HA 0.509 4.706 4.170 0.045 0.000 0.326 169 I C 1.086 177.186 176.117 -0.028 0.000 1.283 169 I CA 0.506 61.697 61.300 -0.181 0.000 1.161 169 I CB 0.045 37.697 38.000 -0.581 0.000 1.012 169 I HN 0.356 nan 8.210 nan 0.000 0.421 170 G N 2.223 111.028 108.800 0.008 0.000 2.164 170 G HA2 -0.226 3.760 3.960 0.045 0.000 0.212 170 G HA3 -0.226 3.760 3.960 0.045 0.000 0.212 170 G C 0.049 174.982 174.900 0.056 0.000 1.031 170 G CA -0.157 44.971 45.100 0.045 0.000 0.730 170 G HN 0.380 nan 8.290 nan 0.000 0.501 171 M N 0.703 120.334 119.600 0.051 0.000 3.237 171 M HA 0.215 4.722 4.480 0.045 0.000 0.266 171 M C 1.668 178.000 176.300 0.054 0.000 1.456 171 M CA 0.027 55.365 55.300 0.063 0.000 1.593 171 M CB 0.092 32.741 32.600 0.082 0.000 1.129 171 M HN 0.185 nan 8.290 nan 0.000 0.547 172 K N 0.394 120.821 120.400 0.046 0.000 2.211 172 K HA -0.055 4.292 4.320 0.045 0.000 0.203 172 K C 0.707 177.324 176.600 0.028 0.000 1.050 172 K CA 0.870 57.178 56.287 0.035 0.000 0.945 172 K CB 0.058 32.576 32.500 0.030 0.000 0.732 172 K HN 0.518 nan 8.250 nan 0.000 0.451 173 N N 0.996 119.713 118.700 0.029 0.000 2.279 173 N HA 0.041 4.807 4.740 0.045 0.000 0.226 173 N C -0.688 174.824 175.510 0.004 0.000 1.126 173 N CA 0.293 53.353 53.050 0.018 0.000 0.846 173 N CB 0.971 39.470 38.487 0.021 0.000 1.050 173 N HN -0.001 nan 8.380 nan 0.000 0.502 174 T N -0.359 114.192 114.554 -0.004 0.000 2.888 174 T HA 0.312 4.689 4.350 0.045 0.000 0.284 174 T C -1.029 173.624 174.700 -0.078 0.000 1.017 174 T CA -0.301 61.742 62.100 -0.096 0.000 1.022 174 T CB 2.004 70.804 68.868 -0.114 0.000 1.013 174 T HN 0.217 nan 8.240 nan 0.000 0.465 175 H N 1.287 120.145 119.070 -0.354 0.000 3.083 175 H HA 0.513 5.096 4.556 0.045 0.000 0.339 175 H C -1.915 173.203 175.328 -0.350 0.000 1.020 175 H CA -0.725 55.182 56.048 -0.234 0.000 1.360 175 H CB 0.392 30.111 29.762 -0.072 0.000 1.811 175 H HN 0.440 nan 8.280 nan 0.000 0.493 176 F N 3.913 123.581 119.950 -0.471 0.000 2.470 176 F HA 0.368 4.921 4.527 0.044 0.000 0.329 176 F C 1.060 176.458 175.800 -0.671 0.000 1.072 176 F CA -0.268 57.482 58.000 -0.416 0.000 0.989 176 F CB 1.955 40.793 39.000 -0.271 0.000 1.193 176 F HN 0.450 nan 8.300 nan 0.000 0.481 177 V N -1.396 118.358 119.914 -0.267 0.000 3.382 177 V HA 0.445 4.592 4.120 0.045 0.000 0.296 177 V C -0.727 175.193 176.094 -0.290 0.000 1.529 177 V CA 0.078 62.164 62.300 -0.356 0.000 1.048 177 V CB -0.508 31.282 31.823 -0.055 0.000 0.878 177 V HN 0.877 nan 8.190 nan 0.000 0.442 178 N N -1.496 117.100 118.700 -0.172 0.000 3.261 178 N HA 0.499 5.266 4.740 0.045 0.000 0.248 178 N C -3.120 172.370 175.510 -0.034 0.000 1.498 178 N CA -0.861 52.131 53.050 -0.095 0.000 0.884 178 N CB 0.665 39.129 38.487 -0.039 0.000 1.428 178 N HN -0.171 nan 8.380 nan 0.000 0.517 179 P HA 0.096 nan 4.420 nan 0.000 0.240 179 P C 0.603 177.890 177.300 -0.022 0.000 1.190 179 P CA 1.157 64.262 63.100 0.008 0.000 0.781 179 P CB 0.246 31.887 31.700 -0.098 0.000 0.931 180 T N -5.993 108.547 114.554 -0.024 0.000 2.978 180 T HA 0.364 4.741 4.350 0.045 0.000 0.248 180 T C 1.598 176.299 174.700 0.002 0.000 1.018 180 T CA 0.847 62.930 62.100 -0.028 0.000 1.026 180 T CB -0.394 68.439 68.868 -0.059 0.000 1.032 180 T HN 0.126 nan 8.240 nan 0.000 0.485 181 G N 1.486 110.296 108.800 0.017 0.000 2.195 181 G HA2 -0.009 3.978 3.960 0.045 0.000 0.246 181 G HA3 -0.009 3.978 3.960 0.045 0.000 0.246 181 G C 0.424 175.304 174.900 -0.034 0.000 0.984 181 G CA 0.033 45.142 45.100 0.016 0.000 0.633 181 G HN 1.192 nan 8.290 nan 0.000 0.525 182 A N -0.029 122.767 122.820 -0.040 0.000 2.296 182 A HA 0.673 5.020 4.320 0.045 0.000 0.264 182 A C 0.428 177.981 177.584 -0.052 0.000 1.097 182 A CA 0.209 52.211 52.037 -0.058 0.000 0.811 182 A CB 0.262 19.230 19.000 -0.053 0.000 1.072 182 A HN 0.460 nan 8.150 nan 0.000 0.495 183 E N 0.773 120.936 120.200 -0.062 0.000 2.384 183 E HA 0.063 4.439 4.350 0.045 0.000 0.266 183 E C 0.672 177.258 176.600 -0.024 0.000 1.012 183 E CA -0.114 56.256 56.400 -0.049 0.000 0.901 183 E CB 0.337 30.002 29.700 -0.059 0.000 0.967 183 E HN 0.555 nan 8.360 nan 0.000 0.435 184 N N 1.164 119.859 118.700 -0.008 0.000 2.149 184 N HA -0.193 4.574 4.740 0.045 0.000 0.188 184 N C 1.612 177.128 175.510 0.011 0.000 1.019 184 N CA 1.437 54.494 53.050 0.011 0.000 0.857 184 N CB -0.239 38.268 38.487 0.033 0.000 0.997 184 N HN 0.509 nan 8.380 nan 0.000 0.426 185 S N 0.449 116.149 115.700 -0.001 0.000 2.423 185 S HA -0.014 4.482 4.470 0.045 0.000 0.231 185 S C 1.788 176.387 174.600 -0.001 0.000 1.014 185 S CA 0.547 58.746 58.200 -0.002 0.000 0.965 185 S CB 0.020 63.214 63.200 -0.010 0.000 0.785 185 S HN 0.247 nan 8.310 nan 0.000 0.495 186 R N 0.206 120.703 120.500 -0.006 0.000 2.236 186 R HA 0.270 4.637 4.340 0.045 0.000 0.208 186 R C 1.882 178.194 176.300 0.019 0.000 1.036 186 R CA 0.703 56.801 56.100 -0.004 0.000 1.001 186 R CB -0.306 29.980 30.300 -0.024 0.000 0.896 186 R HN 0.437 nan 8.270 nan 0.000 0.464 187 L N 0.347 121.590 121.223 0.032 0.000 2.465 187 L HA -0.051 4.316 4.340 0.045 0.000 0.224 187 L C 0.890 177.845 176.870 0.142 0.000 1.145 187 L CA 0.599 55.489 54.840 0.084 0.000 0.834 187 L CB -0.340 41.764 42.059 0.075 0.000 0.944 187 L HN 0.246 nan 8.230 nan 0.000 0.451 188 R N -0.309 120.228 120.500 0.062 0.000 3.835 188 R HA -0.308 4.059 4.340 0.045 0.000 0.455 188 R C 1.565 177.819 176.300 -0.075 0.000 0.241 188 R CA 1.679 57.783 56.100 0.007 0.000 1.439 188 R CB -1.577 28.738 30.300 0.025 0.000 0.987 188 R HN 0.392 nan 8.270 nan 0.000 0.570 189 S N 0.331 115.888 115.700 -0.237 0.000 2.603 189 S HA -0.003 4.494 4.470 0.045 0.000 0.229 189 S C 1.415 175.716 174.600 -0.498 0.000 0.972 189 S CA 1.099 59.073 58.200 -0.376 0.000 0.935 189 S CB -0.143 62.766 63.200 -0.485 0.000 0.769 189 S HN 0.403 nan 8.310 nan 0.000 0.536 190 F N 1.976 121.910 119.950 -0.026 0.000 2.765 190 F HA 0.517 5.072 4.527 0.047 0.000 0.302 190 F C 1.510 177.295 175.800 -0.025 0.000 1.111 190 F CA -0.612 57.367 58.000 -0.034 0.000 1.359 190 F CB -0.645 38.322 39.000 -0.055 0.000 1.097 190 F HN 0.228 nan 8.300 nan 0.000 0.577 191 A N 2.733 125.606 122.820 0.088 0.000 2.531 191 A HA 0.242 4.589 4.320 0.045 0.000 0.236 191 A C -2.038 175.591 177.584 0.076 0.000 1.062 191 A CA -1.076 51.004 52.037 0.072 0.000 0.760 191 A CB -0.644 18.385 19.000 0.050 0.000 0.995 191 A HN -0.030 nan 8.150 nan 0.000 0.501 192 P HA 0.087 nan 4.420 nan 0.000 0.271 192 P C 0.698 178.083 177.300 0.142 0.000 1.216 192 P CA 0.080 63.253 63.100 0.122 0.000 0.771 192 P CB 0.725 32.516 31.700 0.150 0.000 0.864 193 T N 2.594 117.209 114.554 0.102 0.000 2.674 193 T HA -0.174 4.203 4.350 0.045 0.000 0.265 193 T C 1.637 176.373 174.700 0.060 0.000 1.039 193 T CA 1.725 63.862 62.100 0.062 0.000 1.150 193 T CB -0.419 68.470 68.868 0.034 0.000 0.864 193 T HN 0.547 nan 8.240 nan 0.000 0.427 194 K N -0.124 120.317 120.400 0.069 0.000 2.360 194 K HA -0.124 4.223 4.320 0.045 0.000 0.201 194 K C 0.891 177.385 176.600 -0.176 0.000 1.046 194 K CA 1.343 57.596 56.287 -0.056 0.000 0.940 194 K CB -0.095 32.347 32.500 -0.095 0.000 0.748 194 K HN 0.453 nan 8.250 nan 0.000 0.465 195 Y N -0.555 119.765 120.300 0.033 0.000 2.500 195 Y HA 0.161 4.738 4.550 0.045 0.000 0.246 195 Y C 1.342 177.260 175.900 0.030 0.000 1.146 195 Y CA -0.365 57.761 58.100 0.042 0.000 1.230 195 Y CB 0.602 39.087 38.460 0.043 0.000 1.214 195 Y HN -0.047 nan 8.280 nan 0.000 0.526 196 K N 1.692 122.175 120.400 0.139 0.000 2.304 196 K HA -0.223 4.124 4.320 0.045 0.000 0.204 196 K C 0.792 177.429 176.600 0.062 0.000 1.044 196 K CA 2.398 58.735 56.287 0.084 0.000 0.932 196 K CB -0.204 32.320 32.500 0.041 0.000 0.735 196 K HN 0.428 nan 8.250 nan 0.000 0.468 197 D N -1.148 119.288 120.400 0.060 0.000 2.469 197 D HA -0.022 4.645 4.640 0.045 0.000 0.215 197 D C -0.629 175.703 176.300 0.053 0.000 1.154 197 D CA -0.210 53.814 54.000 0.040 0.000 0.832 197 D CB -0.188 40.622 40.800 0.017 0.000 1.008 197 D HN 0.310 nan 8.370 nan 0.000 0.506 198 Q N 0.758 120.616 119.800 0.097 0.000 2.279 198 Q HA 0.234 4.600 4.340 0.045 0.000 0.256 198 Q C 0.334 176.383 176.000 0.081 0.000 0.937 198 Q CA -0.354 55.516 55.803 0.112 0.000 0.933 198 Q CB 1.931 30.798 28.738 0.214 0.000 1.189 198 Q HN -0.054 nan 8.270 nan 0.000 0.417 199 E N 1.758 121.983 120.200 0.042 0.000 2.127 199 E HA 0.064 4.441 4.350 0.045 0.000 0.191 199 E C 0.017 176.613 176.600 -0.008 0.000 0.964 199 E CA 0.741 57.146 56.400 0.009 0.000 0.832 199 E CB 0.508 30.199 29.700 -0.015 0.000 0.790 199 E HN 0.434 nan 8.360 nan 0.000 0.465 200 R N 0.567 121.063 120.500 -0.007 0.000 2.532 200 R HA 0.422 4.789 4.340 0.045 0.000 0.295 200 R C -0.303 175.976 176.300 -0.035 0.000 0.968 200 R CA -0.234 55.838 56.100 -0.046 0.000 0.916 200 R CB 1.612 31.867 30.300 -0.074 0.000 1.124 200 R HN -0.114 nan 8.270 nan 0.000 0.463 201 T N 1.240 115.749 114.554 -0.075 0.000 2.899 201 T HA 0.461 4.837 4.350 0.045 0.000 0.284 201 T C -0.341 174.278 174.700 -0.135 0.000 1.004 201 T CA -0.520 61.517 62.100 -0.105 0.000 1.043 201 T CB 1.360 70.183 68.868 -0.075 0.000 1.013 201 T HN 0.151 nan 8.240 nan 0.000 0.518 202 V N 0.990 120.802 119.914 -0.170 0.000 2.932 202 V HA 0.791 4.938 4.120 0.045 0.000 0.307 202 V C -0.043 175.954 176.094 -0.161 0.000 1.147 202 V CA -0.651 61.572 62.300 -0.129 0.000 0.951 202 V CB 2.266 34.054 31.823 -0.058 0.000 1.031 202 V HN 1.072 nan 8.190 nan 0.000 0.426 203 T N 1.586 116.090 114.554 -0.084 0.000 2.637 203 T HA 0.756 5.133 4.350 0.045 0.000 0.303 203 T C -0.946 173.781 174.700 0.046 0.000 1.288 203 T CA 0.431 62.512 62.100 -0.030 0.000 1.040 203 T CB 2.058 70.928 68.868 0.002 0.000 1.644 203 T HN 1.147 nan 8.240 nan 0.000 0.480 204 T N -1.054 113.550 114.554 0.084 0.000 2.901 204 T HA 0.753 5.129 4.350 0.045 0.000 0.293 204 T C 1.432 176.200 174.700 0.113 0.000 1.084 204 T CA 0.031 62.184 62.100 0.087 0.000 1.008 204 T CB 1.188 70.093 68.868 0.062 0.000 1.170 204 T HN 0.832 nan 8.240 nan 0.000 0.509 205 A N 1.059 123.929 122.820 0.084 0.000 1.892 205 A HA -0.104 4.242 4.320 0.045 0.000 0.218 205 A C 2.377 180.026 177.584 0.108 0.000 1.188 205 A CA 1.988 54.085 52.037 0.100 0.000 0.631 205 A CB -0.970 18.069 19.000 0.066 0.000 0.822 205 A HN 0.927 nan 8.150 nan 0.000 0.447 206 R N -0.606 119.935 120.500 0.069 0.000 2.091 206 R HA -0.197 4.170 4.340 0.045 0.000 0.238 206 R C 1.415 177.764 176.300 0.082 0.000 1.136 206 R CA 2.014 58.147 56.100 0.055 0.000 0.959 206 R CB -0.374 29.947 30.300 0.034 0.000 0.856 206 R HN 0.490 nan 8.270 nan 0.000 0.437 207 D N -0.763 119.706 120.400 0.116 0.000 2.123 207 D HA -0.144 4.522 4.640 0.045 0.000 0.200 207 D C 1.543 177.934 176.300 0.152 0.000 0.976 207 D CA 1.073 55.150 54.000 0.130 0.000 0.831 207 D CB -0.298 40.588 40.800 0.143 0.000 0.974 207 D HN 0.224 nan 8.370 nan 0.000 0.469 208 Y N 1.050 121.383 120.300 0.054 0.000 2.352 208 Y HA -0.025 4.551 4.550 0.044 0.000 0.292 208 Y C 2.271 178.191 175.900 0.033 0.000 1.136 208 Y CA 0.757 58.894 58.100 0.061 0.000 1.227 208 Y CB -0.367 38.139 38.460 0.076 0.000 0.991 208 Y HN -0.068 nan 8.280 nan 0.000 0.545 209 A N -0.326 122.560 122.820 0.111 0.000 1.969 209 A HA -0.122 4.225 4.320 0.045 0.000 0.218 209 A C 2.245 179.803 177.584 -0.043 0.000 1.169 209 A CA 1.450 53.498 52.037 0.018 0.000 0.635 209 A CB -0.838 18.165 19.000 0.005 0.000 0.810 209 A HN 0.451 nan 8.150 nan 0.000 0.445 210 I N -0.904 119.663 120.570 -0.006 0.000 2.202 210 I HA -0.214 3.983 4.170 0.045 0.000 0.242 210 I C 2.415 178.572 176.117 0.067 0.000 1.091 210 I CA 1.101 62.428 61.300 0.044 0.000 1.368 210 I CB -0.331 37.731 38.000 0.102 0.000 1.058 210 I HN 0.378 nan 8.210 nan 0.000 0.410 211 L N 1.215 122.395 121.223 -0.071 0.000 1.997 211 L HA -0.308 4.058 4.340 0.045 0.000 0.216 211 L C 1.965 178.695 176.870 -0.234 0.000 1.074 211 L CA 2.116 56.825 54.840 -0.218 0.000 0.763 211 L CB -0.906 40.863 42.059 -0.483 0.000 0.890 211 L HN 0.215 nan 8.230 nan 0.000 0.434 212 D N -0.605 119.679 120.400 -0.194 0.000 2.158 212 D HA -0.223 4.444 4.640 0.045 0.000 0.197 212 D C 2.314 178.525 176.300 -0.149 0.000 0.995 212 D CA 1.691 55.597 54.000 -0.157 0.000 0.846 212 D CB -0.255 40.486 40.800 -0.099 0.000 0.941 212 D HN 0.405 nan 8.370 nan 0.000 0.456 213 L N -0.055 121.086 121.223 -0.137 0.000 2.093 213 L HA -0.143 4.224 4.340 0.045 0.000 0.208 213 L C 2.472 179.230 176.870 -0.187 0.000 1.085 213 L CA 0.978 55.708 54.840 -0.183 0.000 0.755 213 L CB -0.325 41.545 42.059 -0.314 0.000 0.904 213 L HN 0.203 nan 8.230 nan 0.000 0.435 214 H N -1.063 117.949 119.070 -0.095 0.000 2.333 214 H HA -0.075 4.508 4.556 0.044 0.000 0.302 214 H C 2.446 177.633 175.328 -0.235 0.000 1.075 214 H CA 1.535 57.522 56.048 -0.101 0.000 1.348 214 H CB 0.006 29.712 29.762 -0.093 0.000 1.393 214 H HN 0.121 nan 8.280 nan 0.000 0.509 215 V N 1.537 121.230 119.914 -0.368 0.000 2.332 215 V HA -0.228 3.919 4.120 0.045 0.000 0.248 215 V C 2.583 178.608 176.094 -0.115 0.000 1.055 215 V CA 1.240 63.317 62.300 -0.372 0.000 1.038 215 V CB -0.420 31.174 31.823 -0.383 0.000 0.651 215 V HN 0.284 nan 8.190 nan 0.000 0.450 216 I N 0.007 120.515 120.570 -0.104 0.000 2.394 216 I HA -0.134 4.063 4.170 0.045 0.000 0.251 216 I C 2.300 178.400 176.117 -0.029 0.000 1.136 216 I CA 1.650 62.914 61.300 -0.059 0.000 1.425 216 I CB -0.846 37.109 38.000 -0.074 0.000 1.079 216 I HN 0.357 nan 8.210 nan 0.000 0.425 217 K N 1.178 121.560 120.400 -0.029 0.000 2.168 217 K HA -0.023 4.323 4.320 0.045 0.000 0.201 217 K C 1.752 178.374 176.600 0.037 0.000 1.049 217 K CA 1.342 57.627 56.287 -0.004 0.000 0.974 217 K CB 0.034 32.517 32.500 -0.028 0.000 0.792 217 K HN 0.273 nan 8.250 nan 0.000 0.463 218 E N -0.698 119.550 120.200 0.080 0.000 2.389 218 E HA 0.058 4.434 4.350 0.045 0.000 0.199 218 E C -0.210 176.477 176.600 0.146 0.000 0.978 218 E CA 0.856 57.337 56.400 0.134 0.000 0.912 218 E CB 0.840 30.679 29.700 0.231 0.000 0.907 218 E HN 0.364 nan 8.360 nan 0.000 0.494 219 T N -1.310 113.330 114.554 0.143 0.000 3.630 219 T HA 0.200 4.576 4.350 0.045 0.000 0.238 219 T C -2.204 172.553 174.700 0.095 0.000 1.195 219 T CA -1.480 60.706 62.100 0.144 0.000 1.433 219 T CB 0.674 69.682 68.868 0.233 0.000 0.940 219 T HN -0.162 nan 8.240 nan 0.000 0.641 220 P HA -0.122 nan 4.420 nan 0.000 0.223 220 P C 1.315 178.638 177.300 0.038 0.000 1.144 220 P CA 0.838 63.958 63.100 0.033 0.000 0.783 220 P CB 0.302 32.014 31.700 0.018 0.000 0.771 221 K N 0.844 121.281 120.400 0.063 0.000 2.280 221 K HA -0.090 4.257 4.320 0.045 0.000 0.202 221 K C 2.000 178.675 176.600 0.124 0.000 1.047 221 K CA 0.736 57.062 56.287 0.065 0.000 0.942 221 K CB -1.457 31.105 32.500 0.105 0.000 0.739 221 K HN 0.119 nan 8.250 nan 0.000 0.457 222 I N 0.295 120.970 120.570 0.174 0.000 2.454 222 I HA -0.234 3.962 4.170 0.045 0.000 0.254 222 I C 1.356 177.583 176.117 0.183 0.000 1.156 222 I CA 0.931 62.392 61.300 0.268 0.000 1.433 222 I CB 0.068 38.170 38.000 0.171 0.000 1.082 222 I HN 0.182 nan 8.210 nan 0.000 0.432 223 L N 0.153 121.413 121.223 0.061 0.000 2.131 223 L HA -0.239 4.128 4.340 0.045 0.000 0.210 223 L C 1.941 178.778 176.870 -0.057 0.000 1.092 223 L CA 1.022 55.865 54.840 0.005 0.000 0.759 223 L CB -0.891 41.158 42.059 -0.017 0.000 0.903 223 L HN 0.229 nan 8.230 nan 0.000 0.435 224 D N -0.062 120.238 120.400 -0.167 0.000 2.218 224 D HA -0.146 4.520 4.640 0.045 0.000 0.204 224 D C 2.016 178.089 176.300 -0.378 0.000 0.976 224 D CA 1.365 55.173 54.000 -0.320 0.000 0.853 224 D CB -0.032 40.458 40.800 -0.516 0.000 0.939 224 D HN 0.308 nan 8.370 nan 0.000 0.481 225 F N 0.565 120.505 119.950 -0.016 0.000 2.262 225 F HA -0.028 4.524 4.527 0.043 0.000 0.292 225 F C 2.685 178.462 175.800 -0.039 0.000 1.081 225 F CA 1.088 59.073 58.000 -0.025 0.000 1.355 225 F CB -1.014 37.974 39.000 -0.021 0.000 1.069 225 F HN -0.079 nan 8.300 nan 0.000 0.506 226 T N -1.002 113.634 114.554 0.136 0.000 3.023 226 T HA -0.122 4.255 4.350 0.045 0.000 0.266 226 T C 1.674 176.375 174.700 0.003 0.000 1.093 226 T CA 0.958 63.090 62.100 0.053 0.000 1.129 226 T CB -0.524 68.369 68.868 0.042 0.000 0.899 226 T HN 0.420 nan 8.240 nan 0.000 0.491 227 K N 0.568 120.963 120.400 -0.008 0.000 2.432 227 K HA 0.065 4.412 4.320 0.045 0.000 0.196 227 K C 0.545 177.133 176.600 -0.021 0.000 1.038 227 K CA 0.020 56.293 56.287 -0.023 0.000 0.986 227 K CB 0.019 32.498 32.500 -0.034 0.000 0.782 227 K HN 0.185 nan 8.250 nan 0.000 0.485 228 Q N 1.542 121.332 119.800 -0.016 0.000 2.289 228 Q HA 0.055 4.422 4.340 0.045 0.000 0.273 228 Q C 1.031 177.022 176.000 -0.014 0.000 1.029 228 Q CA 0.215 56.009 55.803 -0.015 0.000 0.896 228 Q CB 1.277 30.014 28.738 -0.001 0.000 1.182 228 Q HN 0.335 nan 8.270 nan 0.000 0.385 229 L N 0.637 121.859 121.223 -0.001 0.000 2.240 229 L HA 0.092 4.459 4.340 0.045 0.000 0.211 229 L C 0.580 177.452 176.870 0.003 0.000 1.106 229 L CA 0.644 55.500 54.840 0.025 0.000 0.793 229 L CB 0.206 42.303 42.059 0.064 0.000 0.927 229 L HN 0.603 nan 8.230 nan 0.000 0.446 230 A N 0.504 123.291 122.820 -0.055 0.000 2.517 230 A HA 0.468 4.815 4.320 0.045 0.000 0.300 230 A C -2.765 174.737 177.584 -0.137 0.000 1.225 230 A CA -0.688 51.226 52.037 -0.205 0.000 0.883 230 A CB 0.203 18.995 19.000 -0.347 0.000 1.459 230 A HN -0.154 nan 8.150 nan 0.000 0.437 231 P HA 0.611 nan 4.420 nan 0.000 0.293 231 P C -0.476 176.873 177.300 0.082 0.000 1.291 231 P CA -0.055 63.066 63.100 0.036 0.000 0.867 231 P CB 1.790 33.542 31.700 0.088 0.000 1.074 232 T N 1.093 115.681 114.554 0.056 0.000 2.794 232 T HA 0.570 4.947 4.350 0.045 0.000 0.280 232 T C -0.300 174.462 174.700 0.104 0.000 0.987 232 T CA -0.152 61.984 62.100 0.059 0.000 0.993 232 T CB 0.915 69.778 68.868 -0.008 0.000 0.939 232 T HN 0.501 nan 8.240 nan 0.000 0.449 233 T N 1.950 116.619 114.554 0.191 0.000 3.012 233 T HA 0.279 4.655 4.350 0.045 0.000 0.330 233 T C -0.672 174.138 174.700 0.184 0.000 1.321 233 T CA -0.570 61.598 62.100 0.112 0.000 1.067 233 T CB 0.532 69.472 68.868 0.119 0.000 1.235 233 T HN 0.860 nan 8.240 nan 0.000 0.479 234 H N 2.506 121.478 119.070 -0.163 0.000 2.527 234 H HA -0.264 4.314 4.556 0.036 0.000 0.321 234 H C 1.188 176.557 175.328 0.068 0.000 1.092 234 H CA 1.035 57.033 56.048 -0.083 0.000 1.118 234 H CB -1.568 28.129 29.762 -0.109 0.000 1.536 234 H HN 1.564 nan 8.280 nan 0.000 0.407 235 A N -1.678 121.187 122.820 0.075 0.000 3.021 235 A HA -0.200 4.146 4.320 0.045 0.000 0.257 235 A C 0.395 178.018 177.584 0.065 0.000 1.277 235 A CA 0.987 53.060 52.037 0.060 0.000 1.012 235 A CB -1.468 17.574 19.000 0.069 0.000 1.147 235 A HN 0.372 nan 8.150 nan 0.000 0.861 236 V N 0.103 120.057 119.914 0.066 0.000 2.709 236 V HA 0.669 4.815 4.120 0.045 0.000 0.308 236 V C 0.232 176.161 176.094 -0.275 0.000 1.062 236 V CA -0.054 62.186 62.300 -0.099 0.000 0.901 236 V CB 2.105 33.852 31.823 -0.127 0.000 1.003 236 V HN 0.465 nan 8.190 nan 0.000 0.425 237 T N 3.979 118.320 114.554 -0.354 0.000 2.771 237 T HA 0.512 4.888 4.350 0.045 0.000 0.281 237 T C -0.851 173.469 174.700 -0.633 0.000 0.982 237 T CA -0.024 61.835 62.100 -0.401 0.000 0.978 237 T CB 0.364 69.037 68.868 -0.326 0.000 0.930 237 T HN 0.458 nan 8.240 nan 0.000 0.447 238 Y N 2.659 122.843 120.300 -0.193 0.000 2.804 238 Y HA 0.309 4.887 4.550 0.046 0.000 0.330 238 Y C -0.015 175.768 175.900 -0.196 0.000 1.092 238 Y CA -1.213 56.826 58.100 -0.103 0.000 1.315 238 Y CB -0.435 38.001 38.460 -0.039 0.000 1.188 238 Y HN 0.596 nan 8.280 nan 0.000 0.512 239 Y N 0.865 121.235 120.300 0.117 0.000 2.745 239 Y HA -0.068 4.506 4.550 0.039 0.000 0.335 239 Y C 1.408 177.348 175.900 0.066 0.000 1.212 239 Y CA 0.265 58.433 58.100 0.112 0.000 1.535 239 Y CB 0.064 38.608 38.460 0.141 0.000 1.220 239 Y HN 0.414 nan 8.280 nan 0.000 0.531 240 T N 4.643 119.246 114.554 0.082 0.000 2.937 240 T HA -0.010 4.366 4.350 0.045 0.000 0.316 240 T C 0.514 175.138 174.700 -0.127 0.000 1.079 240 T CA -0.217 61.795 62.100 -0.148 0.000 1.131 240 T CB 0.054 68.875 68.868 -0.079 0.000 1.000 240 T HN 0.517 nan 8.240 nan 0.000 0.549 241 F N 2.094 121.957 119.950 -0.145 0.000 2.647 241 F HA 0.438 4.989 4.527 0.040 0.000 0.300 241 F C 0.798 176.091 175.800 -0.846 0.000 1.106 241 F CA -1.268 56.352 58.000 -0.633 0.000 1.313 241 F CB -0.385 38.411 39.000 -0.340 0.000 1.007 241 F HN 0.332 nan 8.300 nan 0.000 0.536 242 N N 1.430 119.877 118.700 -0.422 0.000 2.719 242 N HA 0.073 4.840 4.740 0.045 0.000 0.243 242 N C 0.203 175.635 175.510 -0.130 0.000 1.104 242 N CA -0.456 52.452 53.050 -0.237 0.000 0.981 242 N CB -0.274 38.137 38.487 -0.127 0.000 1.290 242 N HN 0.101 nan 8.380 nan 0.000 0.513 243 F N 0.446 120.471 119.950 0.126 0.000 2.604 243 F HA 0.029 4.581 4.527 0.043 0.000 0.298 243 F C 2.107 177.947 175.800 0.068 0.000 1.131 243 F CA 0.290 58.346 58.000 0.094 0.000 1.457 243 F CB -0.236 38.817 39.000 0.089 0.000 1.095 243 F HN 0.369 nan 8.300 nan 0.000 0.574 244 S N -0.161 115.653 115.700 0.189 0.000 2.562 244 S HA 0.136 4.632 4.470 0.045 0.000 0.221 244 S C 0.890 175.529 174.600 0.064 0.000 0.975 244 S CA -0.127 58.145 58.200 0.119 0.000 0.918 244 S CB -0.285 62.966 63.200 0.085 0.000 0.772 244 S HN 0.114 nan 8.310 nan 0.000 0.531 245 L N 2.577 123.834 121.223 0.057 0.000 2.525 245 L HA 0.058 4.424 4.340 0.045 0.000 0.278 245 L C 0.788 177.679 176.870 0.036 0.000 1.218 245 L CA -0.222 54.634 54.840 0.027 0.000 0.878 245 L CB 0.173 42.245 42.059 0.021 0.000 1.127 245 L HN 0.223 nan 8.230 nan 0.000 0.492 246 E N 2.303 122.510 120.200 0.012 0.000 2.652 246 E HA 0.058 4.434 4.350 0.045 0.000 0.255 246 E C 1.050 177.665 176.600 0.025 0.000 0.952 246 E CA 1.134 57.540 56.400 0.010 0.000 0.947 246 E CB 0.205 29.900 29.700 -0.009 0.000 0.912 246 E HN 0.720 nan 8.360 nan 0.000 0.489 247 G N 2.234 111.053 108.800 0.031 0.000 2.205 247 G HA2 -0.292 3.694 3.960 0.045 0.000 0.261 247 G HA3 -0.292 3.694 3.960 0.045 0.000 0.261 247 G C 0.423 175.363 174.900 0.067 0.000 0.980 247 G CA 0.250 45.374 45.100 0.041 0.000 0.632 247 G HN 0.929 nan 8.290 nan 0.000 0.533 248 A N -0.406 122.467 122.820 0.087 0.000 2.257 248 A HA 0.810 5.157 4.320 0.045 0.000 0.290 248 A C 1.421 179.084 177.584 0.130 0.000 1.201 248 A CA 0.947 53.066 52.037 0.138 0.000 0.863 248 A CB 0.328 19.440 19.000 0.186 0.000 1.256 248 A HN 0.271 nan 8.150 nan 0.000 0.506 249 K N -1.223 119.274 120.400 0.161 0.000 2.113 249 K HA -0.078 4.269 4.320 0.045 0.000 0.208 249 K C 0.512 177.136 176.600 0.039 0.000 1.047 249 K CA 1.885 58.199 56.287 0.046 0.000 0.928 249 K CB -0.263 32.171 32.500 -0.110 0.000 0.716 249 K HN 0.685 nan 8.250 nan 0.000 0.446 250 M N 0.697 120.366 119.600 0.113 0.000 3.036 250 M HA 0.118 4.625 4.480 0.045 0.000 0.323 250 M C -0.291 176.081 176.300 0.119 0.000 1.248 250 M CA -0.378 54.987 55.300 0.110 0.000 0.819 250 M CB 1.465 34.140 32.600 0.125 0.000 1.361 250 M HN -0.120 nan 8.290 nan 0.000 0.510 251 S N 2.339 118.095 115.700 0.093 0.000 2.784 251 S HA 0.042 4.538 4.470 0.045 0.000 0.322 251 S C -0.368 174.267 174.600 0.059 0.000 1.234 251 S CA -0.143 58.099 58.200 0.070 0.000 1.064 251 S CB 0.116 63.344 63.200 0.047 0.000 0.787 251 S HN 0.495 nan 8.310 nan 0.000 0.506 252 L N 8.854 130.106 121.223 0.048 0.000 2.301 252 L HA 0.550 4.917 4.340 0.045 0.000 0.278 252 L C -2.497 174.367 176.870 -0.011 0.000 1.022 252 L CA -2.157 52.702 54.840 0.031 0.000 0.854 252 L CB 1.017 43.102 42.059 0.044 0.000 1.226 252 L HN 0.398 nan 8.230 nan 0.000 0.429 253 P HA 0.188 nan 4.420 nan 0.000 0.260 253 P C 0.755 177.989 177.300 -0.110 0.000 1.172 253 P CA 1.211 64.269 63.100 -0.069 0.000 0.760 253 P CB 0.501 32.148 31.700 -0.089 0.000 0.773 254 G N 1.680 110.430 108.800 -0.083 0.000 2.176 254 G HA2 -0.202 3.785 3.960 0.045 0.000 0.232 254 G HA3 -0.202 3.785 3.960 0.045 0.000 0.232 254 G C 0.234 175.100 174.900 -0.057 0.000 0.986 254 G CA -0.140 44.907 45.100 -0.089 0.000 0.643 254 G HN 0.569 nan 8.290 nan 0.000 0.522 255 T N 2.061 116.590 114.554 -0.042 0.000 2.761 255 T HA 0.474 4.851 4.350 0.045 0.000 0.296 255 T C 0.612 175.293 174.700 -0.032 0.000 0.934 255 T CA 0.649 62.730 62.100 -0.032 0.000 1.091 255 T CB 1.160 70.014 68.868 -0.023 0.000 0.896 255 T HN 0.437 nan 8.240 nan 0.000 0.515 256 D N 1.122 121.501 120.400 -0.036 0.000 2.513 256 D HA 0.339 5.006 4.640 0.045 0.000 0.222 256 D C 0.706 176.986 176.300 -0.032 0.000 1.210 256 D CA -0.461 53.520 54.000 -0.033 0.000 0.825 256 D CB 0.340 41.120 40.800 -0.033 0.000 1.037 256 D HN 0.663 nan 8.370 nan 0.000 0.506 257 G N -0.951 107.823 108.800 -0.043 0.000 2.548 257 G HA2 0.493 4.479 3.960 0.045 0.000 0.301 257 G HA3 0.493 4.479 3.960 0.045 0.000 0.301 257 G C -0.616 174.237 174.900 -0.077 0.000 1.349 257 G CA -0.687 44.388 45.100 -0.043 0.000 0.792 257 G HN 0.059 nan 8.290 nan 0.000 0.481 258 L N -1.548 119.632 121.223 -0.072 0.000 2.769 258 L HA 0.574 4.941 4.340 0.045 0.000 0.175 258 L C 0.131 177.000 176.870 -0.001 0.000 1.099 258 L CA 0.162 54.989 54.840 -0.022 0.000 0.876 258 L CB 0.659 42.716 42.059 -0.004 0.000 1.498 258 L HN 0.397 nan 8.230 nan 0.000 0.499 259 K N 0.525 120.940 120.400 0.025 0.000 2.550 259 K HA 0.385 4.732 4.320 0.045 0.000 0.252 259 K C -0.679 175.990 176.600 0.115 0.000 0.943 259 K CA -0.287 56.039 56.287 0.065 0.000 0.806 259 K CB 1.523 34.086 32.500 0.104 0.000 1.289 259 K HN 0.178 nan 8.250 nan 0.000 0.435 260 T N -0.380 114.257 114.554 0.139 0.000 2.862 260 T HA 0.881 5.257 4.350 0.045 0.000 0.276 260 T C 0.272 175.084 174.700 0.186 0.000 0.974 260 T CA -0.493 61.733 62.100 0.210 0.000 0.966 260 T CB 1.546 70.572 68.868 0.263 0.000 1.072 260 T HN 0.652 nan 8.240 nan 0.000 0.538 261 G N -0.304 108.602 108.800 0.176 0.000 2.755 261 G HA2 0.561 4.548 3.960 0.045 0.000 0.297 261 G HA3 0.561 4.548 3.960 0.045 0.000 0.297 261 G C -1.047 173.902 174.900 0.081 0.000 1.441 261 G CA -0.405 44.758 45.100 0.106 0.000 0.964 261 G HN 1.403 nan 8.290 nan 0.000 0.540 262 S N -0.560 115.138 115.700 -0.004 0.000 2.537 262 S HA 0.919 5.416 4.470 0.045 0.000 0.271 262 S C -0.495 173.929 174.600 -0.293 0.000 1.148 262 S CA 0.263 58.386 58.200 -0.128 0.000 0.868 262 S CB 1.742 64.916 63.200 -0.043 0.000 1.115 262 S HN 2.492 nan 8.310 nan 0.000 0.461 263 S N 0.390 115.729 115.700 -0.601 0.000 2.643 263 S HA 0.448 4.945 4.470 0.045 0.000 0.266 263 S C -0.450 173.476 174.600 -1.123 0.000 1.130 263 S CA -0.070 57.601 58.200 -0.881 0.000 0.817 263 S CB 0.439 63.358 63.200 -0.469 0.000 1.107 263 S HN 0.901 nan 8.310 nan 0.000 0.471 264 D N 0.584 120.425 120.400 -0.931 0.000 2.312 264 D HA -0.003 4.664 4.640 0.045 0.000 0.211 264 D C 1.603 177.738 176.300 -0.275 0.000 0.964 264 D CA 1.643 55.326 54.000 -0.529 0.000 0.877 264 D CB -0.591 40.069 40.800 -0.233 0.000 0.924 264 D HN 0.732 nan 8.370 nan 0.000 0.515 265 T N -3.828 110.534 114.554 -0.319 0.000 3.014 265 T HA 0.448 4.824 4.350 0.045 0.000 0.250 265 T C 1.809 176.273 174.700 -0.393 0.000 1.060 265 T CA 0.273 62.192 62.100 -0.302 0.000 1.040 265 T CB 0.063 68.727 68.868 -0.340 0.000 0.971 265 T HN 0.145 nan 8.240 nan 0.000 0.497 266 A N 1.403 124.018 122.820 -0.342 0.000 2.147 266 A HA 0.302 4.649 4.320 0.045 0.000 0.211 266 A C 1.135 178.860 177.584 0.234 0.000 1.160 266 A CA 0.227 52.133 52.037 -0.218 0.000 0.781 266 A CB -0.360 18.517 19.000 -0.206 0.000 0.842 266 A HN 0.546 nan 8.150 nan 0.000 0.475 267 N N -1.709 117.007 118.700 0.027 0.000 1.191 267 N HA -0.237 4.530 4.740 0.045 0.000 0.120 267 N C -0.704 174.712 175.510 -0.158 0.000 0.826 267 N CA 1.852 54.921 53.050 0.031 0.000 0.876 267 N CB -1.132 37.523 38.487 0.279 0.000 1.050 267 N HN 0.376 nan 8.380 nan 0.000 0.603 268 Y N 2.017 122.455 120.300 0.231 0.000 2.369 268 Y HA 0.451 5.027 4.550 0.043 0.000 0.337 268 Y C 0.391 176.351 175.900 0.100 0.000 0.961 268 Y CA -0.517 57.681 58.100 0.164 0.000 1.186 268 Y CB 0.611 39.149 38.460 0.131 0.000 1.139 268 Y HN 0.255 nan 8.280 nan 0.000 0.494 269 N N 3.041 121.869 118.700 0.215 0.000 2.430 269 N HA 0.542 5.309 4.740 0.045 0.000 0.298 269 N C -1.126 174.504 175.510 0.199 0.000 1.130 269 N CA -1.032 52.112 53.050 0.157 0.000 0.894 269 N CB 1.588 40.159 38.487 0.139 0.000 1.209 269 N HN 0.739 nan 8.380 nan 0.000 0.503 270 H N -2.501 116.633 119.070 0.106 0.000 3.017 270 H HA 0.503 5.085 4.556 0.044 0.000 0.346 270 H C -1.741 173.640 175.328 0.087 0.000 1.286 270 H CA -0.931 55.173 56.048 0.093 0.000 1.120 270 H CB 1.993 31.805 29.762 0.083 0.000 1.860 270 H HN 0.409 nan 8.280 nan 0.000 0.542 271 T N 2.079 116.746 114.554 0.187 0.000 2.841 271 T HA 0.522 4.898 4.350 0.045 0.000 0.285 271 T C -0.577 174.042 174.700 -0.136 0.000 0.991 271 T CA -0.652 61.496 62.100 0.080 0.000 0.966 271 T CB 0.428 69.424 68.868 0.213 0.000 0.962 271 T HN 0.601 nan 8.240 nan 0.000 0.438 272 I N 1.369 121.804 120.570 -0.226 0.000 2.934 272 I HA 0.864 5.060 4.170 0.045 0.000 0.306 272 I C -0.781 175.259 176.117 -0.128 0.000 1.110 272 I CA -0.874 60.286 61.300 -0.234 0.000 1.019 272 I CB 2.602 40.382 38.000 -0.367 0.000 1.227 272 I HN 0.553 nan 8.210 nan 0.000 0.434 273 T N 1.784 116.279 114.554 -0.098 0.000 2.916 273 T HA 0.656 5.033 4.350 0.045 0.000 0.298 273 T C -0.985 173.683 174.700 -0.053 0.000 1.031 273 T CA -0.155 61.899 62.100 -0.077 0.000 0.993 273 T CB 1.620 70.446 68.868 -0.070 0.000 1.045 273 T HN 0.850 nan 8.240 nan 0.000 0.454 274 T N 4.487 119.023 114.554 -0.030 0.000 2.916 274 T HA 0.593 4.970 4.350 0.045 0.000 0.298 274 T C -1.211 173.528 174.700 0.065 0.000 1.031 274 T CA -0.785 61.328 62.100 0.023 0.000 0.993 274 T CB 1.684 70.614 68.868 0.103 0.000 1.045 274 T HN 0.587 nan 8.240 nan 0.000 0.454 275 K N 2.351 122.759 120.400 0.012 0.000 2.507 275 K HA 0.600 4.947 4.320 0.045 0.000 0.251 275 K C -1.214 175.352 176.600 -0.058 0.000 0.943 275 K CA -0.798 55.502 56.287 0.021 0.000 0.794 275 K CB 1.369 33.865 32.500 -0.007 0.000 1.188 275 K HN 0.526 nan 8.250 nan 0.000 0.428 276 R N 2.347 122.822 120.500 -0.042 0.000 2.532 276 R HA 0.419 4.786 4.340 0.045 0.000 0.297 276 R C 0.174 176.511 176.300 0.062 0.000 0.984 276 R CA -0.269 55.766 56.100 -0.109 0.000 0.884 276 R CB 1.816 31.881 30.300 -0.392 0.000 1.182 276 R HN 0.932 nan 8.270 nan 0.000 0.442 277 G N 2.739 111.566 108.800 0.045 0.000 2.651 277 G HA2 -0.428 3.559 3.960 0.045 0.000 0.315 277 G HA3 -0.428 3.559 3.960 0.045 0.000 0.315 277 G C 0.326 175.282 174.900 0.093 0.000 1.258 277 G CA 0.615 45.767 45.100 0.086 0.000 1.002 277 G HN 0.618 nan 8.290 nan 0.000 0.551 278 K N -0.156 120.327 120.400 0.140 0.000 2.404 278 K HA 0.308 4.655 4.320 0.045 0.000 0.194 278 K C 0.303 176.889 176.600 -0.023 0.000 1.023 278 K CA -0.133 56.194 56.287 0.068 0.000 1.094 278 K CB 0.432 32.990 32.500 0.096 0.000 0.841 278 K HN 0.202 nan 8.250 nan 0.000 0.523 279 F N 2.920 122.819 119.950 -0.086 0.000 2.371 279 F HA 0.310 4.864 4.527 0.045 0.000 0.363 279 F C -0.114 175.664 175.800 -0.038 0.000 1.122 279 F CA -1.821 56.063 58.000 -0.193 0.000 1.129 279 F CB 0.271 39.374 39.000 0.171 0.000 1.173 279 F HN -0.180 nan 8.300 nan 0.000 0.489 280 R N 6.439 126.964 120.500 0.041 0.000 2.532 280 R HA 0.773 5.140 4.340 0.045 0.000 0.295 280 R C -1.521 174.624 176.300 -0.258 0.000 0.968 280 R CA -0.538 55.510 56.100 -0.088 0.000 0.916 280 R CB 1.232 31.487 30.300 -0.076 0.000 1.124 280 R HN 0.724 nan 8.270 nan 0.000 0.463 281 I N 3.010 123.411 120.570 -0.283 0.000 2.656 281 I HA 0.308 4.505 4.170 0.045 0.000 0.292 281 I C -0.946 175.044 176.117 -0.211 0.000 1.144 281 I CA -1.123 59.954 61.300 -0.371 0.000 1.038 281 I CB 2.392 39.974 38.000 -0.697 0.000 1.244 281 I HN 0.590 nan 8.210 nan 0.000 0.420 282 N N 5.183 123.772 118.700 -0.184 0.000 2.417 282 N HA 0.438 5.204 4.740 0.045 0.000 0.300 282 N C -1.227 174.227 175.510 -0.093 0.000 1.102 282 N CA -0.573 52.404 53.050 -0.122 0.000 0.886 282 N CB 2.478 40.897 38.487 -0.113 0.000 1.203 282 N HN 0.578 nan 8.380 nan 0.000 0.496 283 Q N 0.920 120.691 119.800 -0.048 0.000 2.359 283 Q HA 0.551 4.918 4.340 0.045 0.000 0.274 283 Q C -1.947 174.101 176.000 0.080 0.000 1.074 283 Q CA -0.671 55.138 55.803 0.010 0.000 0.810 283 Q CB 1.842 30.587 28.738 0.011 0.000 1.342 283 Q HN 0.327 nan 8.270 nan 0.000 0.427 284 V N 4.444 124.436 119.914 0.131 0.000 2.656 284 V HA 0.598 4.744 4.120 0.045 0.000 0.307 284 V C -0.533 175.670 176.094 0.183 0.000 1.051 284 V CA -0.650 61.764 62.300 0.191 0.000 0.893 284 V CB 1.935 33.868 31.823 0.183 0.000 0.999 284 V HN 0.739 nan 8.190 nan 0.000 0.426 285 I N 4.833 125.520 120.570 0.195 0.000 2.466 285 I HA 0.496 4.692 4.170 0.045 0.000 0.289 285 I C -0.577 175.562 176.117 0.037 0.000 1.026 285 I CA -0.379 60.959 61.300 0.063 0.000 1.078 285 I CB 1.928 39.877 38.000 -0.086 0.000 1.249 285 I HN 0.381 nan 8.210 nan 0.000 0.429 286 M N 4.313 123.898 119.600 -0.025 0.000 2.364 286 M HA 0.408 4.915 4.480 0.045 0.000 0.334 286 M C 0.769 176.889 176.300 -0.301 0.000 1.107 286 M CA -0.400 54.840 55.300 -0.099 0.000 0.988 286 M CB 1.501 33.994 32.600 -0.179 0.000 1.673 286 M HN 0.878 nan 8.290 nan 0.000 0.441 287 G N 2.141 110.864 108.800 -0.129 0.000 2.198 287 G HA2 -0.117 3.870 3.960 0.045 0.000 0.257 287 G HA3 -0.117 3.870 3.960 0.045 0.000 0.257 287 G C 0.151 175.049 174.900 -0.003 0.000 1.042 287 G CA 0.222 45.253 45.100 -0.115 0.000 0.791 287 G HN 1.109 nan 8.290 nan 0.000 0.502 288 A N -0.401 122.481 122.820 0.102 0.000 2.407 288 A HA 0.876 5.222 4.320 0.045 0.000 0.248 288 A C 1.806 179.563 177.584 0.287 0.000 1.082 288 A CA 1.478 53.601 52.037 0.143 0.000 0.785 288 A CB 0.323 19.388 19.000 0.108 0.000 1.020 288 A HN 2.518 nan 8.150 nan 0.000 0.489 289 G N 0.344 109.298 108.800 0.257 0.000 2.598 289 G HA2 -0.057 3.930 3.960 0.045 0.000 0.269 289 G HA3 -0.057 3.930 3.960 0.045 0.000 0.269 289 G C -0.326 174.707 174.900 0.223 0.000 1.289 289 G CA 0.494 45.752 45.100 0.263 0.000 0.926 289 G HN 1.481 nan 8.290 nan 0.000 0.567 290 D N -1.770 118.774 120.400 0.242 0.000 2.616 290 D HA 0.346 5.013 4.640 0.045 0.000 0.238 290 D C 0.336 176.792 176.300 0.259 0.000 1.354 290 D CA -0.498 53.619 54.000 0.195 0.000 0.970 290 D CB 0.797 41.638 40.800 0.069 0.000 1.369 290 D HN 0.440 nan 8.370 nan 0.000 0.585 291 Y N 4.092 124.449 120.300 0.096 0.000 2.220 291 Y HA 0.029 4.605 4.550 0.043 0.000 0.291 291 Y C 1.951 177.888 175.900 0.062 0.000 1.129 291 Y CA 1.462 59.593 58.100 0.053 0.000 1.161 291 Y CB 0.479 38.839 38.460 -0.167 0.000 0.997 291 Y HN 0.299 nan 8.280 nan 0.000 0.522 292 K N -0.331 120.236 120.400 0.278 0.000 2.116 292 K HA -0.065 4.282 4.320 0.045 0.000 0.203 292 K C 1.016 177.666 176.600 0.083 0.000 1.052 292 K CA 1.376 57.768 56.287 0.175 0.000 0.952 292 K CB 0.094 32.676 32.500 0.135 0.000 0.729 292 K HN 0.333 nan 8.250 nan 0.000 0.446 293 N N -0.744 118.000 118.700 0.073 0.000 2.210 293 N HA 0.017 4.784 4.740 0.045 0.000 0.203 293 N C 0.895 176.418 175.510 0.022 0.000 1.175 293 N CA 0.357 53.429 53.050 0.038 0.000 0.894 293 N CB 0.975 39.478 38.487 0.027 0.000 1.041 293 N HN 0.051 nan 8.380 nan 0.000 0.506 294 L N -0.991 120.253 121.223 0.036 0.000 2.753 294 L HA 0.475 4.842 4.340 0.045 0.000 0.238 294 L C 0.762 177.679 176.870 0.079 0.000 1.028 294 L CA 1.156 56.006 54.840 0.017 0.000 0.966 294 L CB 0.094 42.102 42.059 -0.085 0.000 1.681 294 L HN 0.216 nan 8.230 nan 0.000 0.511 295 G N -0.586 108.298 108.800 0.140 0.000 2.416 295 G HA2 0.339 4.326 3.960 0.045 0.000 0.203 295 G HA3 0.339 4.326 3.960 0.045 0.000 0.203 295 G C 0.597 175.643 174.900 0.244 0.000 1.227 295 G CA -0.135 45.061 45.100 0.161 0.000 1.041 295 G HN 1.278 nan 8.290 nan 0.000 0.546 296 G N -1.299 107.498 108.800 -0.004 0.000 2.425 296 G HA2 -0.042 3.945 3.960 0.045 0.000 0.177 296 G HA3 -0.042 3.945 3.960 0.045 0.000 0.177 296 G C 0.857 175.381 174.900 -0.627 0.000 0.999 296 G CA 1.232 46.304 45.100 -0.047 0.000 0.723 296 G HN 1.100 nan 8.290 nan 0.000 0.491 297 E N 1.105 120.609 120.200 -1.160 0.000 2.035 297 E HA -0.253 4.124 4.350 0.045 0.000 0.204 297 E C 2.387 178.834 176.600 -0.255 0.000 1.025 297 E CA 2.051 57.928 56.400 -0.872 0.000 0.835 297 E CB -0.133 29.313 29.700 -0.424 0.000 0.764 297 E HN 0.620 nan 8.360 nan 0.000 0.457 298 K N -0.362 119.933 120.400 -0.176 0.000 2.296 298 K HA -0.119 4.227 4.320 0.045 0.000 0.200 298 K C 1.934 178.415 176.600 -0.197 0.000 1.048 298 K CA 0.978 57.208 56.287 -0.095 0.000 0.966 298 K CB 0.073 32.485 32.500 -0.147 0.000 0.754 298 K HN 0.011 nan 8.250 nan 0.000 0.466 299 Q N 1.275 120.893 119.800 -0.303 0.000 2.170 299 Q HA -0.059 4.307 4.340 0.045 0.000 0.203 299 Q C 2.052 177.895 176.000 -0.263 0.000 0.976 299 Q CA 1.412 56.986 55.803 -0.381 0.000 0.858 299 Q CB -0.283 28.070 28.738 -0.642 0.000 0.907 299 Q HN 0.386 nan 8.270 nan 0.000 0.433 300 R N 0.594 120.980 120.500 -0.190 0.000 2.096 300 R HA -0.197 4.170 4.340 0.045 0.000 0.240 300 R C 1.192 177.363 176.300 -0.216 0.000 1.139 300 R CA 1.960 57.950 56.100 -0.182 0.000 0.952 300 R CB -0.148 30.060 30.300 -0.154 0.000 0.854 300 R HN 0.313 nan 8.270 nan 0.000 0.436 301 N N -0.282 118.342 118.700 -0.126 0.000 2.270 301 N HA -0.057 4.710 4.740 0.045 0.000 0.181 301 N C 1.710 177.114 175.510 -0.177 0.000 1.016 301 N CA 1.358 54.392 53.050 -0.027 0.000 0.870 301 N CB -0.023 38.535 38.487 0.119 0.000 0.979 301 N HN 0.207 nan 8.380 nan 0.000 0.431 302 M N -0.166 119.200 119.600 -0.390 0.000 2.067 302 M HA -0.128 4.379 4.480 0.045 0.000 0.260 302 M C 1.959 177.897 176.300 -0.603 0.000 1.069 302 M CA 1.591 56.350 55.300 -0.902 0.000 1.117 302 M CB -0.203 31.766 32.600 -1.053 0.000 1.334 302 M HN 0.172 nan 8.290 nan 0.000 0.407 303 M N -0.579 118.797 119.600 -0.373 0.000 2.080 303 M HA -0.135 4.372 4.480 0.045 0.000 0.260 303 M C 2.304 178.492 176.300 -0.187 0.000 1.068 303 M CA 1.839 56.991 55.300 -0.245 0.000 1.109 303 M CB -1.013 31.471 32.600 -0.192 0.000 1.342 303 M HN 0.499 nan 8.290 nan 0.000 0.405 304 G N 0.444 109.166 108.800 -0.129 0.000 2.459 304 G HA2 -0.242 3.744 3.960 0.045 0.000 0.217 304 G HA3 -0.242 3.744 3.960 0.045 0.000 0.217 304 G C 1.259 176.155 174.900 -0.007 0.000 1.183 304 G CA 1.176 46.279 45.100 0.004 0.000 0.776 304 G HN 0.361 nan 8.290 nan 0.000 0.552 305 N N 1.383 120.079 118.700 -0.006 0.000 2.084 305 N HA -0.074 4.693 4.740 0.045 0.000 0.190 305 N C 2.493 178.020 175.510 0.029 0.000 1.030 305 N CA 1.448 54.520 53.050 0.037 0.000 0.849 305 N CB -0.766 37.773 38.487 0.087 0.000 1.012 305 N HN 0.323 nan 8.380 nan 0.000 0.423 306 A N 1.426 124.256 122.820 0.016 0.000 1.859 306 A HA -0.128 4.219 4.320 0.045 0.000 0.217 306 A C 2.365 179.808 177.584 -0.235 0.000 1.198 306 A CA 1.281 53.326 52.037 0.013 0.000 0.629 306 A CB -1.057 17.981 19.000 0.064 0.000 0.830 306 A HN 0.261 nan 8.150 nan 0.000 0.446 307 L N -1.853 119.210 121.223 -0.268 0.000 2.079 307 L HA -0.233 4.134 4.340 0.045 0.000 0.210 307 L C 2.785 179.472 176.870 -0.306 0.000 1.081 307 L CA 1.918 56.516 54.840 -0.403 0.000 0.752 307 L CB -0.349 41.442 42.059 -0.447 0.000 0.896 307 L HN 0.594 nan 8.230 nan 0.000 0.433 308 M N -0.753 118.748 119.600 -0.166 0.000 2.236 308 M HA -0.101 4.406 4.480 0.045 0.000 0.266 308 M C 2.073 178.381 176.300 0.013 0.000 1.070 308 M CA 1.557 56.809 55.300 -0.080 0.000 1.137 308 M CB -0.124 32.489 32.600 0.022 0.000 1.378 308 M HN -0.015 nan 8.290 nan 0.000 0.426 309 E N 0.303 120.498 120.200 -0.009 0.000 2.110 309 E HA -0.224 4.152 4.350 0.045 0.000 0.193 309 E C 2.152 178.695 176.600 -0.094 0.000 0.988 309 E CA 1.320 57.755 56.400 0.058 0.000 0.804 309 E CB -0.509 29.248 29.700 0.096 0.000 0.745 309 E HN 0.623 nan 8.360 nan 0.000 0.458 310 R N 0.735 120.911 120.500 -0.540 0.000 2.073 310 R HA -0.078 4.289 4.340 0.045 0.000 0.234 310 R C 2.390 178.581 176.300 -0.182 0.000 1.134 310 R CA 1.817 57.486 56.100 -0.718 0.000 0.952 310 R CB -0.197 29.436 30.300 -1.113 0.000 0.850 310 R HN -0.052 nan 8.270 nan 0.000 0.433 311 S N 0.228 115.834 115.700 -0.156 0.000 2.370 311 S HA -0.131 4.366 4.470 0.045 0.000 0.226 311 S C 1.506 176.108 174.600 0.002 0.000 1.033 311 S CA 1.479 59.653 58.200 -0.044 0.000 1.011 311 S CB -0.322 62.741 63.200 -0.229 0.000 0.852 311 S HN 0.312 nan 8.310 nan 0.000 0.457 312 F N 1.519 121.483 119.950 0.024 0.000 2.407 312 F HA -0.015 4.539 4.527 0.044 0.000 0.299 312 F C 2.184 178.074 175.800 0.150 0.000 1.097 312 F CA 0.643 58.701 58.000 0.096 0.000 1.422 312 F CB -0.331 38.679 39.000 0.016 0.000 1.067 312 F HN 0.143 nan 8.300 nan 0.000 0.539 313 D N -0.216 120.343 120.400 0.266 0.000 2.120 313 D HA -0.125 4.542 4.640 0.045 0.000 0.202 313 D C 2.012 178.393 176.300 0.134 0.000 0.972 313 D CA 1.295 55.425 54.000 0.218 0.000 0.837 313 D CB -0.042 40.923 40.800 0.275 0.000 0.989 313 D HN 0.266 nan 8.370 nan 0.000 0.469 314 Q N -1.528 118.317 119.800 0.076 0.000 2.187 314 Q HA -0.026 4.341 4.340 0.045 0.000 0.199 314 Q C -0.003 175.767 176.000 -0.384 0.000 0.957 314 Q CA 0.670 56.389 55.803 -0.139 0.000 0.857 314 Q CB 0.387 29.010 28.738 -0.193 0.000 0.929 314 Q HN 0.353 nan 8.270 nan 0.000 0.453 315 Y N 0.391 120.748 120.300 0.095 0.000 2.549 315 Y HA 0.347 4.924 4.550 0.045 0.000 0.339 315 Y C -0.264 175.756 175.900 0.200 0.000 1.053 315 Y CA -1.030 57.134 58.100 0.106 0.000 1.105 315 Y CB 1.378 39.949 38.460 0.185 0.000 1.258 315 Y HN -0.201 nan 8.280 nan 0.000 0.478 316 K N 0.473 120.992 120.400 0.199 0.000 2.477 316 K HA 0.532 4.878 4.320 0.045 0.000 0.255 316 K C -2.268 174.225 176.600 -0.179 0.000 0.952 316 K CA -1.064 55.285 56.287 0.103 0.000 0.826 316 K CB 2.439 34.989 32.500 0.083 0.000 1.331 316 K HN 0.632 nan 8.250 nan 0.000 0.437 317 Y N 1.935 121.979 120.300 -0.425 0.000 2.328 317 Y HA 0.490 5.067 4.550 0.045 0.000 0.336 317 Y C -1.069 174.785 175.900 -0.076 0.000 0.960 317 Y CA -0.464 57.352 58.100 -0.473 0.000 1.134 317 Y CB 1.439 39.434 38.460 -0.776 0.000 1.166 317 Y HN 0.589 nan 8.280 nan 0.000 0.464 318 V N 2.721 122.435 119.914 -0.334 0.000 3.178 318 V HA 0.531 4.678 4.120 0.045 0.000 0.302 318 V C -1.256 174.645 176.094 -0.323 0.000 1.262 318 V CA -1.620 60.588 62.300 -0.154 0.000 1.030 318 V CB 1.803 33.571 31.823 -0.092 0.000 1.074 318 V HN 0.719 nan 8.190 nan 0.000 0.438 319 K N 2.459 122.578 120.400 -0.469 0.000 2.349 319 K HA 0.481 4.828 4.320 0.045 0.000 0.288 319 K C 0.637 177.004 176.600 -0.388 0.000 1.058 319 K CA 0.122 55.896 56.287 -0.855 0.000 0.953 319 K CB 0.774 32.728 32.500 -0.910 0.000 0.997 319 K HN 0.867 nan 8.250 nan 0.000 0.477 320 I N 1.899 122.284 120.570 -0.307 0.000 3.956 320 I HA 0.278 4.474 4.170 0.045 0.000 0.333 320 I C -0.733 175.340 176.117 -0.072 0.000 1.302 320 I CA -0.473 60.758 61.300 -0.116 0.000 1.122 320 I CB 0.324 38.279 38.000 -0.075 0.000 1.013 320 I HN 0.384 nan 8.210 nan 0.000 0.405 321 L N 0.720 121.853 121.223 -0.149 0.000 2.847 321 L HA 0.463 4.830 4.340 0.045 0.000 0.261 321 L C -1.102 175.696 176.870 -0.120 0.000 0.926 321 L CA -0.026 54.754 54.840 -0.100 0.000 1.010 321 L CB 1.930 43.951 42.059 -0.062 0.000 1.538 321 L HN 0.012 nan 8.230 nan 0.000 0.465 322 S N 3.821 119.470 115.700 -0.085 0.000 2.585 322 S HA 0.596 5.092 4.470 0.045 0.000 0.277 322 S C -0.412 174.172 174.600 -0.027 0.000 1.241 322 S CA -0.739 57.424 58.200 -0.062 0.000 1.041 322 S CB 1.223 64.398 63.200 -0.040 0.000 0.987 322 S HN 0.656 nan 8.310 nan 0.000 0.512 323 K N 0.889 121.288 120.400 -0.001 0.000 2.118 323 K HA 0.660 5.007 4.320 0.045 0.000 0.240 323 K C 0.458 177.077 176.600 0.030 0.000 1.035 323 K CA -0.168 56.130 56.287 0.018 0.000 0.899 323 K CB -0.007 32.515 32.500 0.036 0.000 1.085 323 K HN 0.827 nan 8.250 nan 0.000 0.498 324 G N 0.125 108.957 108.800 0.053 0.000 2.343 324 G HA2 -0.098 3.888 3.960 0.045 0.000 0.562 324 G HA3 -0.098 3.888 3.960 0.045 0.000 0.562 324 G C -1.612 173.348 174.900 0.100 0.000 1.269 324 G CA -0.385 44.762 45.100 0.078 0.000 1.011 324 G HN 0.907 nan 8.290 nan 0.000 0.498 325 E N 0.090 120.358 120.200 0.113 0.000 2.313 325 E HA 0.655 5.031 4.350 0.045 0.000 0.276 325 E C -0.475 176.090 176.600 -0.059 0.000 1.031 325 E CA -0.474 55.906 56.400 -0.034 0.000 0.857 325 E CB 1.238 30.907 29.700 -0.052 0.000 1.040 325 E HN 0.473 nan 8.360 nan 0.000 0.408 326 Q N 2.010 121.754 119.800 -0.094 0.000 2.456 326 Q HA 0.372 4.738 4.340 0.045 0.000 0.284 326 Q C -0.767 175.214 176.000 -0.032 0.000 1.061 326 Q CA -1.039 54.738 55.803 -0.045 0.000 0.799 326 Q CB 1.900 30.624 28.738 -0.023 0.000 1.445 326 Q HN 0.499 nan 8.270 nan 0.000 0.411 327 R N 1.544 122.032 120.500 -0.019 0.000 2.230 327 R HA 0.463 4.829 4.340 0.045 0.000 0.337 327 R C -0.343 175.970 176.300 0.021 0.000 1.063 327 R CA -0.216 55.884 56.100 0.000 0.000 0.935 327 R CB -0.148 30.140 30.300 -0.021 0.000 1.121 327 R HN 0.521 nan 8.270 nan 0.000 0.486 328 I N 4.323 124.946 120.570 0.088 0.000 2.347 328 I HA 0.086 4.282 4.170 0.045 0.000 0.283 328 I C -0.048 176.097 176.117 0.047 0.000 1.058 328 I CA -0.350 60.968 61.300 0.030 0.000 1.202 328 I CB 0.482 38.434 38.000 -0.079 0.000 1.386 328 I HN 0.534 nan 8.210 nan 0.000 0.475 329 N N 5.209 123.908 118.700 -0.001 0.000 2.771 329 N HA -0.166 4.600 4.740 0.045 0.000 0.249 329 N C 1.026 176.542 175.510 0.011 0.000 1.069 329 N CA 0.880 53.928 53.050 -0.004 0.000 0.688 329 N CB -0.987 37.503 38.487 0.004 0.000 0.928 329 N HN 1.107 nan 8.380 nan 0.000 0.551 330 G N -0.976 107.823 108.800 -0.001 0.000 2.238 330 G HA2 -0.403 3.584 3.960 0.045 0.000 0.270 330 G HA3 -0.403 3.584 3.960 0.045 0.000 0.270 330 G C 0.297 175.192 174.900 -0.009 0.000 0.977 330 G CA 1.532 46.627 45.100 -0.009 0.000 0.639 330 G HN 0.558 nan 8.290 nan 0.000 0.544 331 K N 0.325 120.737 120.400 0.019 0.000 2.138 331 K HA 0.546 4.893 4.320 0.045 0.000 0.263 331 K C 0.301 176.867 176.600 -0.057 0.000 0.965 331 K CA -0.684 55.587 56.287 -0.025 0.000 0.868 331 K CB 1.074 33.574 32.500 0.000 0.000 1.083 331 K HN 0.194 nan 8.250 nan 0.000 0.443 332 K N 2.897 123.168 120.400 -0.214 0.000 2.234 332 K HA 0.198 4.545 4.320 0.045 0.000 0.282 332 K C -1.357 174.937 176.600 -0.510 0.000 1.039 332 K CA -0.255 55.874 56.287 -0.263 0.000 0.928 332 K CB 0.513 32.864 32.500 -0.249 0.000 1.039 332 K HN 0.465 nan 8.250 nan 0.000 0.470 333 Y N 2.415 122.505 120.300 -0.350 0.000 2.477 333 Y HA 0.252 4.829 4.550 0.045 0.000 0.347 333 Y C -1.062 174.498 175.900 -0.566 0.000 0.981 333 Y CA -0.804 57.067 58.100 -0.381 0.000 1.033 333 Y CB 1.631 39.974 38.460 -0.194 0.000 1.245 333 Y HN 0.453 nan 8.280 nan 0.000 0.455 334 Y N 2.158 122.472 120.300 0.023 0.000 2.452 334 Y HA 0.400 4.977 4.550 0.044 0.000 0.348 334 Y C -0.224 175.586 175.900 -0.150 0.000 0.985 334 Y CA -0.770 57.271 58.100 -0.098 0.000 1.214 334 Y CB 0.551 38.910 38.460 -0.168 0.000 1.136 334 Y HN 0.178 nan 8.280 nan 0.000 0.523 335 V N 5.098 125.035 119.914 0.037 0.000 2.334 335 V HA 0.055 4.202 4.120 0.045 0.000 0.267 335 V C 0.943 177.048 176.094 0.018 0.000 1.040 335 V CA -0.602 61.698 62.300 -0.001 0.000 0.866 335 V CB 0.905 32.723 31.823 -0.010 0.000 1.019 335 V HN 0.819 nan 8.190 nan 0.000 0.468 336 E N 3.637 123.841 120.200 0.008 0.000 2.072 336 E HA -0.185 4.192 4.350 0.045 0.000 0.218 336 E C 0.458 177.087 176.600 0.047 0.000 1.051 336 E CA 1.725 58.148 56.400 0.039 0.000 0.880 336 E CB 0.062 29.791 29.700 0.049 0.000 0.783 336 E HN 0.854 nan 8.360 nan 0.000 0.473 337 N N 0.416 119.143 118.700 0.046 0.000 2.774 337 N HA 0.139 4.906 4.740 0.045 0.000 0.264 337 N C -1.178 174.364 175.510 0.053 0.000 1.415 337 N CA -0.781 52.305 53.050 0.059 0.000 0.815 337 N CB 1.070 39.605 38.487 0.079 0.000 1.514 337 N HN -0.175 nan 8.380 nan 0.000 0.523 338 D N 1.266 121.711 120.400 0.074 0.000 2.488 338 D HA 0.084 4.751 4.640 0.045 0.000 0.238 338 D C -0.258 176.073 176.300 0.051 0.000 1.138 338 D CA 0.214 54.234 54.000 0.033 0.000 0.873 338 D CB 0.680 41.536 40.800 0.093 0.000 1.183 338 D HN 0.273 nan 8.370 nan 0.000 0.458 339 L N 3.462 124.648 121.223 -0.060 0.000 2.272 339 L HA 0.339 4.706 4.340 0.045 0.000 0.289 339 L C -1.474 175.292 176.870 -0.174 0.000 1.032 339 L CA -0.452 54.374 54.840 -0.023 0.000 0.810 339 L CB 0.463 42.511 42.059 -0.018 0.000 1.205 339 L HN 0.188 nan 8.230 nan 0.000 0.422 340 Y N 3.241 123.464 120.300 -0.128 0.000 2.487 340 Y HA 0.724 5.301 4.550 0.045 0.000 0.337 340 Y C -0.101 175.573 175.900 -0.377 0.000 1.076 340 Y CA -0.525 57.369 58.100 -0.343 0.000 1.115 340 Y CB 1.753 39.916 38.460 -0.495 0.000 1.235 340 Y HN 0.610 nan 8.280 nan 0.000 0.468 341 D N -0.556 119.600 120.400 -0.408 0.000 2.623 341 D HA 0.326 4.993 4.640 0.045 0.000 0.241 341 D C -1.679 174.477 176.300 -0.240 0.000 1.241 341 D CA -0.467 53.414 54.000 -0.198 0.000 0.788 341 D CB 2.347 43.118 40.800 -0.048 0.000 1.413 341 D HN 0.209 nan 8.370 nan 0.000 0.429 342 V N 2.653 122.583 119.914 0.026 0.000 2.455 342 V HA 0.396 4.543 4.120 0.045 0.000 0.273 342 V C 0.162 176.273 176.094 0.027 0.000 1.045 342 V CA 0.008 62.304 62.300 -0.006 0.000 0.976 342 V CB 0.397 32.238 31.823 0.031 0.000 0.993 342 V HN 0.324 nan 8.190 nan 0.000 0.475 343 L N 6.475 127.654 121.223 -0.074 0.000 2.371 343 L HA 0.553 4.920 4.340 0.045 0.000 0.262 343 L C -2.634 174.069 176.870 -0.277 0.000 1.006 343 L CA -2.214 52.449 54.840 -0.296 0.000 0.818 343 L CB 2.548 44.374 42.059 -0.388 0.000 1.354 343 L HN 0.351 nan 8.230 nan 0.000 0.415 344 P HA -0.011 nan 4.420 nan 0.000 0.266 344 P C 0.375 177.429 177.300 -0.408 0.000 1.195 344 P CA 0.016 62.673 63.100 -0.737 0.000 0.768 344 P CB 0.701 31.838 31.700 -0.938 0.000 0.838 345 S N 0.820 116.369 115.700 -0.252 0.000 2.555 345 S HA -0.121 4.376 4.470 0.045 0.000 0.230 345 S C 0.945 175.544 174.600 -0.001 0.000 0.978 345 S CA 0.883 59.042 58.200 -0.069 0.000 0.934 345 S CB -0.690 62.514 63.200 0.005 0.000 0.766 345 S HN 0.526 nan 8.310 nan 0.000 0.533 346 D N -0.389 120.021 120.400 0.018 0.000 2.368 346 D HA 0.162 4.829 4.640 0.045 0.000 0.218 346 D C -0.215 176.215 176.300 0.217 0.000 1.112 346 D CA -0.713 53.344 54.000 0.095 0.000 0.834 346 D CB -0.612 40.233 40.800 0.075 0.000 0.953 346 D HN 0.222 nan 8.370 nan 0.000 0.505 347 F N 2.316 122.232 119.950 -0.056 0.000 2.506 347 F HA 0.301 4.855 4.527 0.045 0.000 0.351 347 F C 1.520 177.332 175.800 0.020 0.000 1.136 347 F CA -1.129 56.851 58.000 -0.033 0.000 1.298 347 F CB 1.149 40.095 39.000 -0.089 0.000 1.145 347 F HN -0.029 nan 8.300 nan 0.000 0.593 348 S N 2.290 118.043 115.700 0.088 0.000 2.806 348 S HA 0.452 4.949 4.470 0.045 0.000 0.315 348 S C 0.892 175.502 174.600 0.016 0.000 1.127 348 S CA -0.815 57.430 58.200 0.074 0.000 0.918 348 S CB 1.623 64.823 63.200 0.001 0.000 1.240 348 S HN 0.535 nan 8.310 nan 0.000 0.552 349 K N 1.097 121.451 120.400 -0.078 0.000 2.160 349 K HA -0.126 4.221 4.320 0.045 0.000 0.206 349 K C 1.886 178.147 176.600 -0.565 0.000 1.047 349 K CA 1.728 57.783 56.287 -0.387 0.000 0.930 349 K CB -0.279 32.077 32.500 -0.241 0.000 0.720 349 K HN 0.584 nan 8.250 nan 0.000 0.450 350 K N 0.363 120.566 120.400 -0.329 0.000 2.360 350 K HA -0.142 4.205 4.320 0.045 0.000 0.201 350 K C 0.567 176.959 176.600 -0.346 0.000 1.046 350 K CA 1.176 57.288 56.287 -0.291 0.000 0.945 350 K CB 0.063 32.446 32.500 -0.195 0.000 0.750 350 K HN 0.259 nan 8.250 nan 0.000 0.464 351 D N -0.092 120.034 120.400 -0.457 0.000 2.349 351 D HA 0.053 4.720 4.640 0.045 0.000 0.214 351 D C 0.112 176.188 176.300 -0.373 0.000 1.063 351 D CA 0.262 53.876 54.000 -0.644 0.000 0.847 351 D CB 0.234 40.106 40.800 -1.547 0.000 0.933 351 D HN 0.316 nan 8.370 nan 0.000 0.513 352 Y N -1.377 118.785 120.300 -0.230 0.000 2.625 352 Y HA 0.548 5.125 4.550 0.045 0.000 0.338 352 Y C -1.053 174.853 175.900 0.011 0.000 1.123 352 Y CA -1.420 56.688 58.100 0.014 0.000 1.046 352 Y CB 1.155 39.727 38.460 0.187 0.000 1.299 352 Y HN -0.462 nan 8.280 nan 0.000 0.464 353 K N 2.186 122.661 120.400 0.125 0.000 2.316 353 K HA 0.558 4.905 4.320 0.045 0.000 0.251 353 K C -1.335 175.305 176.600 0.067 0.000 0.934 353 K CA -0.849 55.432 56.287 -0.010 0.000 0.802 353 K CB 2.651 35.144 32.500 -0.012 0.000 1.171 353 K HN 0.629 nan 8.250 nan 0.000 0.426 354 L N 2.336 123.550 121.223 -0.014 0.000 2.349 354 L HA 0.315 4.682 4.340 0.045 0.000 0.275 354 L C -0.477 176.308 176.870 -0.142 0.000 1.115 354 L CA -0.730 54.088 54.840 -0.037 0.000 0.820 354 L CB 1.063 43.096 42.059 -0.044 0.000 1.135 354 L HN 0.261 nan 8.230 nan 0.000 0.445 355 V N 4.061 123.804 119.914 -0.285 0.000 2.482 355 V HA 0.258 4.405 4.120 0.045 0.000 0.295 355 V C -0.168 175.764 176.094 -0.271 0.000 1.026 355 V CA -0.691 61.424 62.300 -0.308 0.000 0.856 355 V CB 2.047 33.615 31.823 -0.426 0.000 1.001 355 V HN 0.424 nan 8.190 nan 0.000 0.424 356 V N 4.983 124.797 119.914 -0.167 0.000 2.432 356 V HA 0.656 4.803 4.120 0.045 0.000 0.271 356 V C 0.070 176.148 176.094 -0.027 0.000 1.046 356 V CA -0.281 61.942 62.300 -0.127 0.000 0.945 356 V CB 0.707 32.432 31.823 -0.163 0.000 0.992 356 V HN 1.062 nan 8.190 nan 0.000 0.471 357 E N 1.865 122.075 120.200 0.016 0.000 2.423 357 E HA 0.409 4.786 4.350 0.045 0.000 0.280 357 E C -0.935 175.698 176.600 0.055 0.000 1.030 357 E CA -0.890 55.539 56.400 0.048 0.000 0.812 357 E CB 1.507 31.245 29.700 0.065 0.000 1.313 357 E HN 0.372 nan 8.360 nan 0.000 0.456 358 D N 0.866 121.298 120.400 0.053 0.000 3.945 358 D HA -0.251 4.415 4.640 0.045 0.000 0.166 358 D C 0.779 177.120 176.300 0.068 0.000 0.775 358 D CA 2.744 56.776 54.000 0.053 0.000 0.954 358 D CB -1.090 39.735 40.800 0.042 0.000 0.433 358 D HN 0.784 nan 8.370 nan 0.000 0.385 359 G N 0.464 109.305 108.800 0.069 0.000 4.144 359 G HA2 0.447 4.434 3.960 0.045 0.000 0.297 359 G HA3 0.447 4.434 3.960 0.045 0.000 0.297 359 G C -0.168 174.773 174.900 0.069 0.000 1.090 359 G CA -0.109 45.049 45.100 0.097 0.000 0.870 359 G HN 0.190 nan 8.290 nan 0.000 0.532 360 K N -0.234 120.188 120.400 0.036 0.000 2.469 360 K HA 0.610 4.957 4.320 0.045 0.000 0.254 360 K C -1.628 174.963 176.600 -0.015 0.000 0.939 360 K CA -0.769 55.532 56.287 0.023 0.000 0.812 360 K CB 3.450 35.982 32.500 0.053 0.000 1.301 360 K HN -0.043 nan 8.250 nan 0.000 0.433 361 V N 4.003 123.895 119.914 -0.036 0.000 2.628 361 V HA 0.551 4.698 4.120 0.045 0.000 0.306 361 V C -1.060 175.053 176.094 0.032 0.000 1.045 361 V CA -0.128 62.119 62.300 -0.088 0.000 0.905 361 V CB 1.460 33.175 31.823 -0.179 0.000 0.997 361 V HN 0.914 nan 8.190 nan 0.000 0.436 362 H N 4.097 123.158 119.070 -0.014 0.000 3.008 362 H HA 0.794 5.377 4.556 0.045 0.000 0.354 362 H C -0.680 174.696 175.328 0.080 0.000 1.252 362 H CA -0.547 55.514 56.048 0.022 0.000 1.117 362 H CB 1.865 31.632 29.762 0.009 0.000 1.857 362 H HN 0.793 nan 8.280 nan 0.000 0.547 363 A N 0.872 123.830 122.820 0.231 0.000 2.304 363 A HA 0.396 4.743 4.320 0.045 0.000 0.271 363 A C -0.630 177.193 177.584 0.399 0.000 1.091 363 A CA 0.060 52.262 52.037 0.275 0.000 0.812 363 A CB 0.226 19.322 19.000 0.160 0.000 1.056 363 A HN 0.805 nan 8.150 nan 0.000 0.489 364 D N -0.594 120.061 120.400 0.424 0.000 2.890 364 D HA 0.560 5.227 4.640 0.045 0.000 0.233 364 D C -1.135 175.454 176.300 0.482 0.000 1.306 364 D CA -0.204 54.014 54.000 0.363 0.000 0.929 364 D CB 0.749 41.682 40.800 0.222 0.000 1.512 364 D HN 0.608 nan 8.370 nan 0.000 0.568 365 Y N 0.006 120.472 120.300 0.276 0.000 2.750 365 Y HA 0.717 5.294 4.550 0.044 0.000 0.335 365 Y C -3.014 173.019 175.900 0.221 0.000 1.252 365 Y CA -2.268 55.998 58.100 0.277 0.000 1.064 365 Y CB 0.053 38.775 38.460 0.436 0.000 1.321 365 Y HN 0.089 nan 8.280 nan 0.000 0.451 366 P HA 0.514 nan 4.420 nan 0.000 0.281 366 P C -1.314 176.005 177.300 0.032 0.000 1.252 366 P CA -0.295 62.875 63.100 0.118 0.000 0.778 366 P CB 0.754 32.558 31.700 0.172 0.000 0.895 367 R N 0.359 120.805 120.500 -0.090 0.000 2.829 367 R HA 0.526 4.892 4.340 0.045 0.000 0.283 367 R C -1.662 174.540 176.300 -0.163 0.000 1.013 367 R CA -1.050 54.950 56.100 -0.166 0.000 0.848 367 R CB 1.147 31.197 30.300 -0.417 0.000 1.291 367 R HN 0.333 nan 8.270 nan 0.000 0.496 368 E N 1.224 121.280 120.200 -0.239 0.000 2.248 368 E HA 0.458 4.834 4.350 0.045 0.000 0.267 368 E C -1.458 174.927 176.600 -0.359 0.000 0.877 368 E CA -0.754 55.550 56.400 -0.160 0.000 0.759 368 E CB 1.416 31.067 29.700 -0.082 0.000 1.182 368 E HN 0.349 nan 8.360 nan 0.000 0.418 369 F N 2.969 122.898 119.950 -0.035 0.000 2.450 369 F HA 0.351 4.905 4.527 0.044 0.000 0.328 369 F C 1.364 177.158 175.800 -0.010 0.000 1.068 369 F CA -0.545 57.444 58.000 -0.019 0.000 1.007 369 F CB 0.789 39.802 39.000 0.023 0.000 1.251 369 F HN 0.537 nan 8.300 nan 0.000 0.492 370 I N 0.807 121.476 120.570 0.164 0.000 2.500 370 I HA -0.123 4.073 4.170 0.045 0.000 0.252 370 I C 0.061 176.247 176.117 0.116 0.000 1.142 370 I CA 0.951 62.288 61.300 0.061 0.000 1.451 370 I CB -0.227 37.740 38.000 -0.055 0.000 1.093 370 I HN 0.823 nan 8.210 nan 0.000 0.430 371 N N -0.857 117.965 118.700 0.203 0.000 3.339 371 N HA 0.071 4.838 4.740 0.045 0.000 0.275 371 N C -0.269 175.350 175.510 0.181 0.000 1.514 371 N CA -0.608 52.546 53.050 0.174 0.000 0.879 371 N CB 0.353 38.941 38.487 0.169 0.000 1.557 371 N HN -0.166 nan 8.380 nan 0.000 0.524 372 K N -1.333 119.130 120.400 0.105 0.000 2.487 372 K HA 0.277 4.624 4.320 0.045 0.000 0.192 372 K C -0.298 176.292 176.600 -0.016 0.000 1.027 372 K CA 0.605 56.916 56.287 0.041 0.000 1.054 372 K CB -0.137 32.371 32.500 0.013 0.000 0.824 372 K HN 0.382 nan 8.250 nan 0.000 0.510 373 D N -0.033 120.367 120.400 0.000 0.000 2.355 373 D HA -0.016 4.650 4.640 0.045 0.000 0.218 373 D C -0.452 175.527 176.300 -0.536 0.000 1.004 373 D CA 0.577 54.437 54.000 -0.234 0.000 0.880 373 D CB 0.018 40.659 40.800 -0.265 0.000 0.911 373 D HN 0.275 nan 8.370 nan 0.000 0.528 374 Y N -0.423 119.836 120.300 -0.069 0.000 2.485 374 Y HA 0.623 5.199 4.550 0.045 0.000 0.345 374 Y C 0.970 176.566 175.900 -0.507 0.000 0.998 374 Y CA -0.842 57.167 58.100 -0.152 0.000 1.059 374 Y CB 2.669 41.156 38.460 0.045 0.000 1.234 374 Y HN -0.158 nan 8.280 nan 0.000 0.461 375 G N 0.979 109.309 108.800 -0.783 0.000 2.488 375 G HA2 0.466 4.453 3.960 0.045 0.000 0.301 375 G HA3 0.466 4.453 3.960 0.045 0.000 0.301 375 G C -3.351 170.814 174.900 -1.224 0.000 1.339 375 G CA -1.601 42.566 45.100 -1.555 0.000 0.803 375 G HN 0.238 nan 8.290 nan 0.000 0.482 376 P HA 0.177 nan 4.420 nan 0.000 0.261 376 P C -2.223 174.996 177.300 -0.135 0.000 1.173 376 P CA -0.316 62.638 63.100 -0.243 0.000 0.760 376 P CB 0.066 31.657 31.700 -0.183 0.000 0.783 377 P HA 0.056 nan 4.420 nan 0.000 0.268 377 P C -0.244 177.091 177.300 0.058 0.000 1.208 377 P CA 0.280 63.411 63.100 0.050 0.000 0.777 377 P CB 0.329 32.104 31.700 0.125 0.000 0.875 378 T N -1.825 112.754 114.554 0.042 0.000 2.916 378 T HA 0.723 5.100 4.350 0.045 0.000 0.292 378 T C -0.234 174.497 174.700 0.051 0.000 1.064 378 T CA -0.810 61.326 62.100 0.061 0.000 1.011 378 T CB 1.407 70.300 68.868 0.042 0.000 1.152 378 T HN 0.342 nan 8.240 nan 0.000 0.510 379 V N -1.702 118.238 119.914 0.042 0.000 2.962 379 V HA 0.704 4.851 4.120 0.045 0.000 0.313 379 V C -0.588 175.521 176.094 0.025 0.000 1.099 379 V CA -1.229 61.092 62.300 0.035 0.000 0.971 379 V CB 1.928 33.772 31.823 0.034 0.000 1.028 379 V HN 0.972 nan 8.190 nan 0.000 0.430 380 E N 1.273 121.496 120.200 0.039 0.000 2.373 380 E HA 0.537 4.914 4.350 0.045 0.000 0.267 380 E C -0.942 175.673 176.600 0.024 0.000 1.032 380 E CA -0.157 56.277 56.400 0.055 0.000 0.889 380 E CB 1.971 31.729 29.700 0.096 0.000 0.984 380 E HN 0.626 nan 8.360 nan 0.000 0.425 381 V N 4.784 124.712 119.914 0.023 0.000 2.735 381 V HA 0.036 4.183 4.120 0.045 0.000 0.276 381 V C -0.346 175.817 176.094 0.114 0.000 1.083 381 V CA -0.591 61.687 62.300 -0.036 0.000 0.923 381 V CB 0.962 32.702 31.823 -0.139 0.000 1.053 381 V HN 0.738 nan 8.190 nan 0.000 0.471 382 H N 0.000 119.243 119.070 0.289 0.000 2.539 382 H HA 0.000 4.583 4.556 0.045 0.000 0.296 382 H CA 0.000 56.230 56.048 0.304 0.000 1.023 382 H CB 0.000 29.872 29.762 0.184 0.000 1.292 382 H HN 0.000 nan 8.280 nan 0.000 0.496