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 1o75_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETSYGYATLS YADYWAGELG QSRDVLLAXX XXXXXXXDLD AGMFDAVSRA DATA SEQUENCE THGHGAFRQQ FQYAVEVLGE KVLSKQETED SRGRKKWEYE TDPSVTKMVR DATA SEQUENCE ASASFQDLGE DGEIKFEAVE GAVALADRAS SFMVDSEEYK ITNVKVHGMK DATA SEQUENCE FVPVAVPHEL KGIAKEKFHF VEDSRVTENT NGLKTMLTED SFSARKVSSM DATA SEQUENCE ESPHDLVVDT VGTGYHSRFG SDAEASVMLK RADGSELSHR EFIDYVMNFN DATA SEQUENCE TVRYDYYGDD ASYTNLMASY GTKHSADSWW KTGRVPRISC GINYGFDRFK DATA SEQUENCE GSGPGYYRLT LIANGYRDVV ADVRFLPKYE GNIDIGLKGK VLTIGGADAE DATA SEQUENCE TLMDAAVDVF ADGQPKLVSD QAVSLGQNVL SADFTPGTEY TVEVRFKEFG DATA SEQUENCE SVRAKVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.612 176.600 0.021 0.000 1.382 7 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 7 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 8 T N 1.086 115.654 114.554 0.023 0.000 2.971 8 T HA 0.545 4.895 4.350 -0.000 0.000 0.304 8 T C -1.007 173.639 174.700 -0.089 0.000 1.038 8 T CA -0.422 61.631 62.100 -0.079 0.000 1.007 8 T CB 1.534 70.305 68.868 -0.162 0.000 1.055 8 T HN 0.586 nan 8.240 nan 0.000 0.451 9 S N 2.115 117.720 115.700 -0.159 0.000 2.593 9 S HA 0.823 5.293 4.470 -0.000 0.000 0.297 9 S C -1.400 173.093 174.600 -0.179 0.000 1.112 9 S CA -0.797 57.410 58.200 0.011 0.000 1.043 9 S CB 0.909 64.244 63.200 0.226 0.000 1.054 9 S HN 0.575 nan 8.310 nan 0.000 0.516 10 Y N 0.125 120.558 120.300 0.222 0.000 2.446 10 Y HA 0.807 5.357 4.550 -0.000 0.000 0.345 10 Y C 0.896 176.924 175.900 0.212 0.000 0.984 10 Y CA -0.101 58.109 58.100 0.185 0.000 1.058 10 Y CB 2.333 40.823 38.460 0.049 0.000 1.220 10 Y HN 1.238 nan 8.280 nan 0.000 0.455 11 G N 0.540 109.554 108.800 0.355 0.000 2.393 11 G HA2 0.306 4.266 3.960 -0.000 0.000 0.264 11 G HA3 0.306 4.266 3.960 -0.000 0.000 0.264 11 G C -2.320 172.570 174.900 -0.015 0.000 1.221 11 G CA -0.809 44.342 45.100 0.084 0.000 0.912 11 G HN 0.360 nan 8.290 nan 0.000 0.483 12 Y N 0.268 120.705 120.300 0.228 0.000 2.468 12 Y HA 0.735 5.285 4.550 -0.000 0.000 0.342 12 Y C 0.546 176.627 175.900 0.302 0.000 1.021 12 Y CA -0.047 58.211 58.100 0.263 0.000 1.079 12 Y CB 2.496 41.143 38.460 0.311 0.000 1.226 12 Y HN 0.845 nan 8.280 nan 0.000 0.460 13 A N 0.842 123.903 122.820 0.401 0.000 2.515 13 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 13 A C -1.124 176.508 177.584 0.079 0.000 1.094 13 A CA -0.838 51.366 52.037 0.279 0.000 0.718 13 A CB 1.244 20.375 19.000 0.219 0.000 1.307 13 A HN 0.576 nan 8.150 nan 0.000 0.408 14 T N 2.325 116.904 114.554 0.040 0.000 2.749 14 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 14 T C -0.447 174.224 174.700 -0.049 0.000 0.970 14 T CA 0.017 62.058 62.100 -0.098 0.000 0.980 14 T CB -0.137 68.611 68.868 -0.199 0.000 0.924 14 T HN 0.408 nan 8.240 nan 0.000 0.456 15 L N 2.749 123.910 121.223 -0.102 0.000 2.362 15 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 15 L C 0.890 177.725 176.870 -0.058 0.000 1.002 15 L CA -1.135 53.673 54.840 -0.054 0.000 0.818 15 L CB 2.094 44.043 42.059 -0.183 0.000 1.298 15 L HN 0.676 nan 8.230 nan 0.000 0.420 16 S N 0.237 115.949 115.700 0.021 0.000 2.608 16 S HA 0.139 4.609 4.470 -0.000 0.000 0.261 16 S C 0.944 175.594 174.600 0.084 0.000 1.314 16 S CA -0.239 57.976 58.200 0.025 0.000 0.992 16 S CB 0.494 63.769 63.200 0.125 0.000 0.935 16 S HN 0.453 nan 8.310 nan 0.000 0.564 17 Y N 0.737 121.182 120.300 0.242 0.000 2.181 17 Y HA -0.050 4.500 4.550 -0.000 0.000 0.288 17 Y C 2.849 178.953 175.900 0.340 0.000 1.146 17 Y CA 1.469 59.785 58.100 0.360 0.000 1.164 17 Y CB -1.253 37.486 38.460 0.465 0.000 0.982 17 Y HN 0.832 nan 8.280 nan 0.000 0.515 18 A N -0.178 122.895 122.820 0.423 0.000 1.898 18 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 18 A C 1.943 179.628 177.584 0.168 0.000 1.181 18 A CA 1.867 54.058 52.037 0.258 0.000 0.620 18 A CB -0.617 18.537 19.000 0.256 0.000 0.819 18 A HN 0.349 nan 8.150 nan 0.000 0.442 19 D N -1.862 118.639 120.400 0.169 0.000 2.178 19 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 19 D C 1.597 177.903 176.300 0.010 0.000 0.974 19 D CA 1.277 55.347 54.000 0.117 0.000 0.841 19 D CB -0.248 40.647 40.800 0.158 0.000 0.953 19 D HN 0.624 nan 8.370 nan 0.000 0.478 20 Y N -0.574 119.656 120.300 -0.116 0.000 2.184 20 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 20 Y C 1.797 177.469 175.900 -0.380 0.000 1.129 20 Y CA 1.320 59.234 58.100 -0.308 0.000 1.144 20 Y CB -0.411 37.808 38.460 -0.402 0.000 0.995 20 Y HN -0.078 nan 8.280 nan 0.000 0.513 21 W N -0.261 121.060 121.300 0.034 0.000 2.678 21 W HA 0.108 4.768 4.660 -0.000 0.000 0.256 21 W C 2.452 178.865 176.519 -0.177 0.000 1.280 21 W CA 0.855 58.118 57.345 -0.136 0.000 1.345 21 W CB -0.367 28.799 29.460 -0.490 0.000 1.118 21 W HN 0.133 nan 8.180 nan 0.000 0.629 22 A N 0.756 123.594 122.820 0.031 0.000 1.873 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 22 A C 2.278 179.867 177.584 0.008 0.000 1.193 22 A CA 2.217 54.270 52.037 0.026 0.000 0.629 22 A CB -1.471 17.548 19.000 0.032 0.000 0.826 22 A HN 0.315 nan 8.150 nan 0.000 0.447 23 G N -0.784 107.985 108.800 -0.052 0.000 2.408 23 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 23 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 23 G C 1.331 176.203 174.900 -0.048 0.000 1.150 23 G CA 0.932 45.992 45.100 -0.067 0.000 0.776 23 G HN 0.497 nan 8.290 nan 0.000 0.542 24 E N 0.438 120.603 120.200 -0.059 0.000 2.150 24 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 24 E C 2.291 178.989 176.600 0.163 0.000 0.985 24 E CA 0.587 57.018 56.400 0.053 0.000 0.814 24 E CB -0.150 29.628 29.700 0.130 0.000 0.752 24 E HN 0.472 nan 8.360 nan 0.000 0.466 25 L N -0.547 120.776 121.223 0.167 0.000 2.640 25 L HA 0.283 4.623 4.340 -0.000 0.000 0.230 25 L C 0.976 177.896 176.870 0.083 0.000 1.123 25 L CA 0.126 55.050 54.840 0.140 0.000 0.900 25 L CB 0.111 42.259 42.059 0.150 0.000 1.146 25 L HN 0.082 nan 8.230 nan 0.000 0.484 26 G N 0.692 109.526 108.800 0.058 0.000 2.323 26 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.292 26 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.292 26 G C 0.153 175.078 174.900 0.042 0.000 1.040 26 G CA 0.190 45.312 45.100 0.038 0.000 0.942 26 G HN 0.336 nan 8.290 nan 0.000 0.506 27 Q N -0.909 118.920 119.800 0.047 0.000 3.226 27 Q HA 0.795 5.135 4.340 -0.000 0.000 0.276 27 Q C 0.499 176.526 176.000 0.044 0.000 1.029 27 Q CA 0.049 55.883 55.803 0.053 0.000 0.854 27 Q CB 1.382 30.163 28.738 0.072 0.000 1.567 27 Q HN 0.844 nan 8.270 nan 0.000 0.481 28 S N -1.258 114.473 115.700 0.052 0.000 2.600 28 S HA 0.485 4.955 4.470 -0.000 0.000 0.300 28 S C 0.603 175.245 174.600 0.069 0.000 1.087 28 S CA -0.748 57.483 58.200 0.051 0.000 0.965 28 S CB 2.610 65.838 63.200 0.046 0.000 1.089 28 S HN 0.670 nan 8.310 nan 0.000 0.496 29 R N 0.602 121.147 120.500 0.076 0.000 2.096 29 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 29 R C 0.777 177.140 176.300 0.105 0.000 1.139 29 R CA 2.340 58.500 56.100 0.101 0.000 0.952 29 R CB -0.764 29.604 30.300 0.114 0.000 0.854 29 R HN 0.775 nan 8.270 nan 0.000 0.436 30 D N -0.094 120.357 120.400 0.085 0.000 2.149 30 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 30 D C 1.880 178.231 176.300 0.084 0.000 0.990 30 D CA 1.085 55.132 54.000 0.078 0.000 0.839 30 D CB -0.120 40.715 40.800 0.060 0.000 0.948 30 D HN 0.120 nan 8.370 nan 0.000 0.460 31 V N 0.671 120.636 119.914 0.085 0.000 2.515 31 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 31 V C 2.195 178.365 176.094 0.127 0.000 1.058 31 V CA 0.899 63.253 62.300 0.091 0.000 1.064 31 V CB -0.210 31.662 31.823 0.083 0.000 0.675 31 V HN 0.251 nan 8.190 nan 0.000 0.461 32 L N -0.387 120.931 121.223 0.157 0.000 2.599 32 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 32 L C 0.295 177.330 176.870 0.275 0.000 1.141 32 L CA 0.421 55.420 54.840 0.265 0.000 0.877 32 L CB -0.132 42.056 42.059 0.215 0.000 1.009 32 L HN 0.253 nan 8.230 nan 0.000 0.447 33 L N 0.736 122.061 121.223 0.171 0.000 2.276 33 L HA 0.714 5.054 4.340 -0.000 0.000 0.286 33 L C -0.099 176.818 176.870 0.079 0.000 1.024 33 L CA -0.223 54.696 54.840 0.132 0.000 0.826 33 L CB 1.309 43.437 42.059 0.115 0.000 1.211 33 L HN 0.036 nan 8.230 nan 0.000 0.422 45 L N 2.406 123.599 121.223 -0.050 0.000 2.399 45 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 45 L C -1.104 175.632 176.870 -0.224 0.000 1.089 45 L CA 0.043 54.831 54.840 -0.088 0.000 0.802 45 L CB 1.366 43.424 42.059 -0.003 0.000 1.180 45 L HN -0.069 nan 8.230 nan 0.000 0.454 46 D N 3.181 123.346 120.400 -0.393 0.000 2.485 46 D HA 0.420 5.060 4.640 -0.000 0.000 0.256 46 D C 0.136 175.789 176.300 -1.078 0.000 1.141 46 D CA -0.097 53.580 54.000 -0.538 0.000 0.942 46 D CB 1.000 41.551 40.800 -0.414 0.000 1.003 46 D HN 0.542 nan 8.370 nan 0.000 0.507 47 A N 1.294 123.572 122.820 -0.903 0.000 2.462 47 A HA 0.571 4.891 4.320 -0.000 0.000 0.261 47 A C 1.159 178.452 177.584 -0.485 0.000 1.323 47 A CA -0.187 51.263 52.037 -0.980 0.000 0.913 47 A CB -0.010 18.803 19.000 -0.311 0.000 1.028 47 A HN 0.492 nan 8.150 nan 0.000 0.511 48 G N -0.906 107.614 108.800 -0.466 0.000 2.882 48 G HA2 0.461 4.421 3.960 -0.000 0.000 0.164 48 G HA3 0.461 4.421 3.960 -0.000 0.000 0.164 48 G C 0.723 175.388 174.900 -0.391 0.000 1.429 48 G CA -0.230 44.681 45.100 -0.315 0.000 1.059 48 G HN 0.074 nan 8.290 nan 0.000 0.581 49 M N -1.135 118.272 119.600 -0.322 0.000 2.307 49 M HA 0.423 4.903 4.480 -0.000 0.000 0.212 49 M C 0.936 176.846 176.300 -0.651 0.000 1.447 49 M CA 0.276 55.332 55.300 -0.408 0.000 1.872 49 M CB -0.932 31.636 32.600 -0.054 0.000 1.106 49 M HN 0.298 nan 8.290 nan 0.000 0.903 50 F N 1.063 120.976 119.950 -0.062 0.000 2.684 50 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 50 F C 0.563 176.403 175.800 0.067 0.000 1.120 50 F CA -1.185 56.812 58.000 -0.004 0.000 1.332 50 F CB -0.364 38.707 39.000 0.118 0.000 0.986 50 F HN 0.311 nan 8.300 nan 0.000 0.524 51 D N 1.031 121.481 120.400 0.084 0.000 2.378 51 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 51 D C 0.543 176.887 176.300 0.072 0.000 1.180 51 D CA -0.283 53.767 54.000 0.084 0.000 0.895 51 D CB 1.228 42.032 40.800 0.007 0.000 1.192 51 D HN 0.126 nan 8.370 nan 0.000 0.438 52 A N 1.210 124.077 122.820 0.078 0.000 2.587 52 A HA 0.102 4.422 4.320 -0.000 0.000 0.235 52 A C 0.370 177.919 177.584 -0.057 0.000 1.044 52 A CA -0.377 51.667 52.037 0.012 0.000 0.754 52 A CB 0.081 18.952 19.000 -0.215 0.000 0.968 52 A HN 0.434 nan 8.150 nan 0.000 0.509 53 V N 4.252 124.144 119.914 -0.036 0.000 2.397 53 V HA 0.172 4.292 4.120 -0.000 0.000 0.262 53 V C 0.631 176.657 176.094 -0.114 0.000 1.047 53 V CA 0.282 62.523 62.300 -0.100 0.000 1.003 53 V CB 0.033 31.802 31.823 -0.091 0.000 1.037 53 V HN 0.855 nan 8.190 nan 0.000 0.480 54 S N 5.870 121.498 115.700 -0.120 0.000 2.608 54 S HA 0.807 5.276 4.470 -0.000 0.000 0.291 54 S C -0.123 174.420 174.600 -0.095 0.000 1.146 54 S CA -0.738 57.398 58.200 -0.106 0.000 1.043 54 S CB 1.621 64.765 63.200 -0.093 0.000 1.037 54 S HN 0.749 nan 8.310 nan 0.000 0.520 55 R N 0.313 120.767 120.500 -0.078 0.000 2.604 55 R HA 0.492 4.832 4.340 -0.000 0.000 0.261 55 R C -1.743 174.530 176.300 -0.044 0.000 1.080 55 R CA -0.495 55.565 56.100 -0.066 0.000 0.917 55 R CB 1.263 31.518 30.300 -0.076 0.000 1.252 55 R HN 0.733 nan 8.270 nan 0.000 0.456 56 A N 2.067 124.871 122.820 -0.028 0.000 2.309 56 A HA 0.591 4.911 4.320 -0.000 0.000 0.290 56 A C -0.119 177.472 177.584 0.011 0.000 1.206 56 A CA 0.098 52.130 52.037 -0.009 0.000 0.850 56 A CB 0.557 19.554 19.000 -0.006 0.000 1.118 56 A HN 0.774 nan 8.150 nan 0.000 0.523 57 T N -1.147 113.420 114.554 0.023 0.000 2.671 57 T HA 0.480 4.830 4.350 -0.000 0.000 0.300 57 T C 0.698 175.451 174.700 0.088 0.000 1.238 57 T CA -0.019 62.133 62.100 0.086 0.000 1.020 57 T CB 0.601 69.434 68.868 -0.058 0.000 1.503 57 T HN 0.740 nan 8.240 nan 0.000 0.497 58 H N -0.525 118.505 119.070 -0.066 0.000 2.448 58 H HA 0.357 4.913 4.556 -0.000 0.000 0.292 58 H C 1.725 177.076 175.328 0.040 0.000 1.035 58 H CA 1.139 57.151 56.048 -0.060 0.000 1.349 58 H CB -0.596 29.014 29.762 -0.254 0.000 1.425 58 H HN 1.438 nan 8.280 nan 0.000 0.539 59 G N 0.230 108.767 108.800 -0.438 0.000 2.205 59 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.180 59 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.180 59 G C 0.843 175.761 174.900 0.030 0.000 1.004 59 G CA 0.195 45.227 45.100 -0.114 0.000 0.670 59 G HN 0.603 nan 8.290 nan 0.000 0.496 60 H N 0.140 119.025 119.070 -0.308 0.000 2.395 60 H HA 0.078 4.633 4.556 -0.000 0.000 0.299 60 H C 2.799 178.150 175.328 0.038 0.000 1.070 60 H CA 0.727 56.787 56.048 0.021 0.000 1.356 60 H CB 0.193 30.079 29.762 0.207 0.000 1.401 60 H HN 0.396 nan 8.280 nan 0.000 0.524 61 G N 0.543 109.332 108.800 -0.019 0.000 2.421 61 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 61 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 61 G C 1.889 176.775 174.900 -0.024 0.000 1.143 61 G CA 0.574 45.651 45.100 -0.039 0.000 0.784 61 G HN 0.432 nan 8.290 nan 0.000 0.541 62 A N 0.648 123.453 122.820 -0.025 0.000 1.930 62 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 62 A C 2.106 179.702 177.584 0.021 0.000 1.175 62 A CA 1.495 53.523 52.037 -0.013 0.000 0.627 62 A CB -0.530 18.459 19.000 -0.018 0.000 0.815 62 A HN 0.424 nan 8.150 nan 0.000 0.443 63 F N 0.832 120.773 119.950 -0.015 0.000 2.102 63 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 63 F C 2.311 178.170 175.800 0.098 0.000 1.105 63 F CA 1.920 59.921 58.000 0.001 0.000 1.239 63 F CB -0.290 38.760 39.000 0.084 0.000 0.991 63 F HN 0.115 nan 8.300 nan 0.000 0.474 64 R N -0.071 120.440 120.500 0.018 0.000 2.096 64 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 64 R C 2.157 178.523 176.300 0.109 0.000 1.127 64 R CA 1.805 57.891 56.100 -0.024 0.000 0.968 64 R CB -0.470 29.669 30.300 -0.267 0.000 0.861 64 R HN 0.476 nan 8.270 nan 0.000 0.440 65 Q N 0.424 120.261 119.800 0.062 0.000 2.389 65 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 65 Q C 1.909 178.004 176.000 0.158 0.000 0.944 65 Q CA 0.719 56.674 55.803 0.252 0.000 0.908 65 Q CB 0.210 29.030 28.738 0.138 0.000 1.002 65 Q HN 0.494 nan 8.270 nan 0.000 0.493 66 Q N -0.128 119.570 119.800 -0.170 0.000 2.364 66 Q HA -0.137 4.202 4.340 -0.000 0.000 0.207 66 Q C 0.999 176.752 176.000 -0.412 0.000 0.970 66 Q CA 1.029 56.624 55.803 -0.346 0.000 0.888 66 Q CB -0.124 28.279 28.738 -0.558 0.000 0.951 66 Q HN 0.288 nan 8.270 nan 0.000 0.469 67 F N 1.101 121.015 119.950 -0.060 0.000 2.118 67 F HA -0.007 4.520 4.527 -0.000 0.000 0.293 67 F C 2.503 178.325 175.800 0.037 0.000 1.102 67 F CA 1.019 59.012 58.000 -0.011 0.000 1.247 67 F CB -0.042 38.937 39.000 -0.036 0.000 1.017 67 F HN 0.059 nan 8.300 nan 0.000 0.475 68 Q N -1.516 118.349 119.800 0.109 0.000 2.378 68 Q HA 0.113 4.453 4.340 -0.000 0.000 0.216 68 Q C -0.671 174.985 176.000 -0.573 0.000 0.892 68 Q CA 0.381 56.052 55.803 -0.221 0.000 0.931 68 Q CB 0.446 28.902 28.738 -0.469 0.000 1.086 68 Q HN 0.342 nan 8.270 nan 0.000 0.528 69 Y N -0.294 119.990 120.300 -0.026 0.000 2.528 69 Y HA 0.564 5.114 4.550 -0.000 0.000 0.335 69 Y C 0.067 175.895 175.900 -0.120 0.000 1.093 69 Y CA -1.399 56.651 58.100 -0.083 0.000 1.134 69 Y CB 1.090 39.550 38.460 0.000 0.000 1.253 69 Y HN -0.169 nan 8.280 nan 0.000 0.478 70 A N 2.029 124.868 122.820 0.032 0.000 2.415 70 A HA 0.583 4.903 4.320 -0.000 0.000 0.309 70 A C -0.924 176.714 177.584 0.089 0.000 1.356 70 A CA -0.356 51.678 52.037 -0.005 0.000 0.998 70 A CB -0.843 18.132 19.000 -0.042 0.000 1.145 70 A HN 0.495 nan 8.150 nan 0.000 0.545 71 V N 3.062 122.999 119.914 0.038 0.000 2.581 71 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 71 V C -0.034 176.058 176.094 -0.005 0.000 1.041 71 V CA -0.578 61.737 62.300 0.025 0.000 0.907 71 V CB 1.777 33.585 31.823 -0.025 0.000 0.994 71 V HN 0.934 nan 8.190 nan 0.000 0.442 72 E N 2.106 122.306 120.200 -0.000 0.000 2.248 72 E HA 0.679 5.029 4.350 -0.000 0.000 0.267 72 E C -1.356 175.190 176.600 -0.089 0.000 0.877 72 E CA -0.684 55.691 56.400 -0.042 0.000 0.759 72 E CB 2.739 32.466 29.700 0.046 0.000 1.182 72 E HN 0.603 nan 8.360 nan 0.000 0.418 73 V N 0.415 120.228 119.914 -0.168 0.000 2.735 73 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 73 V C -1.004 175.023 176.094 -0.113 0.000 1.061 73 V CA -1.035 61.180 62.300 -0.143 0.000 0.913 73 V CB 1.605 33.320 31.823 -0.181 0.000 1.005 73 V HN 0.536 nan 8.190 nan 0.000 0.428 74 L N 3.554 124.793 121.223 0.028 0.000 2.334 74 L HA 1.055 5.394 4.340 -0.000 0.000 0.276 74 L C 0.266 177.274 176.870 0.230 0.000 1.014 74 L CA 0.433 55.330 54.840 0.095 0.000 0.815 74 L CB 1.601 43.684 42.059 0.040 0.000 1.268 74 L HN 1.197 nan 8.230 nan 0.000 0.428 75 G N 2.840 111.802 108.800 0.270 0.000 2.672 75 G HA2 0.585 4.545 3.960 -0.000 0.000 0.292 75 G HA3 0.585 4.545 3.960 -0.000 0.000 0.292 75 G C -1.678 173.294 174.900 0.120 0.000 1.375 75 G CA -0.579 44.612 45.100 0.153 0.000 0.890 75 G HN 0.559 nan 8.290 nan 0.000 0.476 76 E N 0.363 120.604 120.200 0.068 0.000 2.191 76 E HA 0.276 4.626 4.350 -0.000 0.000 0.274 76 E C -0.379 176.227 176.600 0.011 0.000 0.948 76 E CA -0.833 55.617 56.400 0.083 0.000 0.802 76 E CB 2.561 32.264 29.700 0.004 0.000 1.137 76 E HN 0.445 nan 8.360 nan 0.000 0.397 77 K N 1.957 122.346 120.400 -0.019 0.000 2.484 77 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 77 K C -0.637 175.785 176.600 -0.297 0.000 1.013 77 K CA -0.177 55.867 56.287 -0.406 0.000 1.029 77 K CB 0.489 32.817 32.500 -0.287 0.000 0.902 77 K HN 0.232 nan 8.250 nan 0.000 0.481 78 V N 7.222 126.910 119.914 -0.377 0.000 2.530 78 V HA 0.042 4.162 4.120 -0.000 0.000 0.282 78 V C 1.183 177.196 176.094 -0.134 0.000 1.048 78 V CA -0.125 62.062 62.300 -0.189 0.000 0.997 78 V CB 1.157 32.887 31.823 -0.154 0.000 0.987 78 V HN 0.811 nan 8.190 nan 0.000 0.477 79 L N 3.433 124.622 121.223 -0.057 0.000 2.388 79 L HA 0.259 4.599 4.340 -0.000 0.000 0.209 79 L C 0.809 177.669 176.870 -0.017 0.000 1.061 79 L CA 0.584 55.398 54.840 -0.043 0.000 0.834 79 L CB 0.439 42.483 42.059 -0.025 0.000 1.029 79 L HN 0.821 nan 8.230 nan 0.000 0.473 80 S N -0.081 115.628 115.700 0.016 0.000 2.567 80 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 80 S C -1.159 173.479 174.600 0.063 0.000 1.152 80 S CA -0.919 57.298 58.200 0.028 0.000 0.835 80 S CB 2.522 65.736 63.200 0.023 0.000 1.115 80 S HN 0.234 nan 8.310 nan 0.000 0.459 81 K N 0.378 120.811 120.400 0.055 0.000 2.533 81 K HA 0.711 5.031 4.320 -0.000 0.000 0.272 81 K C -1.800 174.886 176.600 0.143 0.000 0.985 81 K CA -0.922 55.393 56.287 0.047 0.000 0.876 81 K CB 1.787 34.236 32.500 -0.084 0.000 1.452 81 K HN 0.914 nan 8.250 nan 0.000 0.439 82 Q N 0.674 120.570 119.800 0.161 0.000 2.284 82 Q HA 0.268 4.608 4.340 -0.000 0.000 0.269 82 Q C -1.581 174.360 176.000 -0.099 0.000 1.026 82 Q CA -0.861 55.002 55.803 0.100 0.000 0.831 82 Q CB 2.268 31.010 28.738 0.006 0.000 1.322 82 Q HN 0.692 nan 8.270 nan 0.000 0.419 83 E N 2.533 122.435 120.200 -0.497 0.000 2.194 83 E HA 0.270 4.620 4.350 -0.000 0.000 0.284 83 E C -0.862 175.453 176.600 -0.476 0.000 1.035 83 E CA -0.111 55.708 56.400 -0.969 0.000 0.836 83 E CB 0.945 29.673 29.700 -1.619 0.000 1.070 83 E HN 0.696 nan 8.360 nan 0.000 0.401 84 T N 1.225 115.561 114.554 -0.362 0.000 2.912 84 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 84 T C -0.346 174.237 174.700 -0.195 0.000 1.030 84 T CA -1.015 60.954 62.100 -0.218 0.000 1.020 84 T CB 1.765 70.548 68.868 -0.141 0.000 1.056 84 T HN 0.489 nan 8.240 nan 0.000 0.480 85 E N 1.396 121.512 120.200 -0.140 0.000 2.210 85 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 85 E C -0.934 175.619 176.600 -0.078 0.000 0.883 85 E CA -0.804 55.530 56.400 -0.110 0.000 0.761 85 E CB 1.251 30.891 29.700 -0.100 0.000 1.156 85 E HN 0.824 nan 8.360 nan 0.000 0.412 86 D N 1.707 122.069 120.400 -0.063 0.000 2.529 86 D HA 0.015 4.655 4.640 -0.000 0.000 0.273 86 D C 0.936 177.212 176.300 -0.040 0.000 1.197 86 D CA -0.225 53.746 54.000 -0.048 0.000 1.070 86 D CB 0.600 41.375 40.800 -0.041 0.000 1.134 86 D HN 0.343 nan 8.370 nan 0.000 0.590 87 S N -1.119 114.561 115.700 -0.033 0.000 2.507 87 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 87 S C 1.430 176.015 174.600 -0.025 0.000 0.988 87 S CA 0.370 58.553 58.200 -0.028 0.000 0.944 87 S CB -0.425 62.761 63.200 -0.024 0.000 0.762 87 S HN 0.484 nan 8.310 nan 0.000 0.526 88 R N 0.440 120.925 120.500 -0.025 0.000 2.280 88 R HA 0.289 4.629 4.340 -0.000 0.000 0.195 88 R C 1.571 177.858 176.300 -0.022 0.000 0.935 88 R CA 0.452 56.539 56.100 -0.021 0.000 1.033 88 R CB -0.109 30.179 30.300 -0.019 0.000 0.964 88 R HN 0.557 nan 8.270 nan 0.000 0.489 89 G N 1.548 110.331 108.800 -0.029 0.000 2.141 89 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.231 89 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.231 89 G C -0.127 174.752 174.900 -0.035 0.000 0.984 89 G CA -0.348 44.733 45.100 -0.032 0.000 0.660 89 G HN 0.209 nan 8.290 nan 0.000 0.525 90 R N 0.304 120.783 120.500 -0.035 0.000 2.410 90 R HA 0.552 4.892 4.340 -0.000 0.000 0.288 90 R C 0.077 176.342 176.300 -0.060 0.000 1.051 90 R CA -0.219 55.861 56.100 -0.033 0.000 1.021 90 R CB 0.943 31.233 30.300 -0.017 0.000 1.032 90 R HN 0.174 nan 8.270 nan 0.000 0.481 91 K N 2.148 122.504 120.400 -0.073 0.000 2.182 91 K HA 0.319 4.639 4.320 -0.000 0.000 0.262 91 K C -0.499 176.021 176.600 -0.133 0.000 0.957 91 K CA -0.668 55.536 56.287 -0.140 0.000 0.842 91 K CB 1.961 34.352 32.500 -0.181 0.000 1.099 91 K HN 0.381 nan 8.250 nan 0.000 0.438 92 K N 2.287 122.569 120.400 -0.197 0.000 2.502 92 K HA 0.313 4.633 4.320 -0.000 0.000 0.257 92 K C -1.642 174.810 176.600 -0.246 0.000 0.938 92 K CA -0.748 55.468 56.287 -0.118 0.000 0.819 92 K CB 1.226 33.709 32.500 -0.029 0.000 1.333 92 K HN 0.473 nan 8.250 nan 0.000 0.434 93 W N 2.828 124.075 121.300 -0.087 0.000 2.390 93 W HA 0.279 4.939 4.660 -0.000 0.000 0.312 93 W C -0.060 176.232 176.519 -0.378 0.000 1.123 93 W CA -0.438 56.728 57.345 -0.299 0.000 1.202 93 W CB 1.301 30.488 29.460 -0.454 0.000 1.251 93 W HN 0.276 nan 8.180 nan 0.000 0.511 94 E N 3.435 123.557 120.200 -0.129 0.000 2.166 94 E HA 0.285 4.635 4.350 -0.000 0.000 0.275 94 E C -1.320 175.180 176.600 -0.166 0.000 0.941 94 E CA -0.952 55.403 56.400 -0.075 0.000 0.784 94 E CB 1.717 31.401 29.700 -0.025 0.000 1.115 94 E HN 0.373 nan 8.360 nan 0.000 0.399 95 Y N 0.402 120.762 120.300 0.100 0.000 2.468 95 Y HA 0.300 4.850 4.550 -0.000 0.000 0.342 95 Y C 0.566 176.482 175.900 0.025 0.000 1.021 95 Y CA -0.984 57.149 58.100 0.055 0.000 1.079 95 Y CB 1.645 40.117 38.460 0.019 0.000 1.226 95 Y HN 0.218 nan 8.280 nan 0.000 0.460 96 E N 2.021 122.325 120.200 0.173 0.000 2.145 96 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 96 E C -0.618 176.021 176.600 0.065 0.000 0.906 96 E CA -0.348 56.105 56.400 0.089 0.000 0.761 96 E CB 1.710 31.442 29.700 0.052 0.000 1.116 96 E HN 0.757 nan 8.360 nan 0.000 0.408 97 T N -0.817 113.760 114.554 0.038 0.000 2.907 97 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 97 T C -0.617 174.078 174.700 -0.008 0.000 1.066 97 T CA -0.964 61.133 62.100 -0.005 0.000 1.012 97 T CB 2.019 70.872 68.868 -0.025 0.000 1.184 97 T HN 0.087 nan 8.240 nan 0.000 0.522 98 D N 1.117 121.504 120.400 -0.021 0.000 2.473 98 D HA 0.398 5.038 4.640 -0.000 0.000 0.226 98 D C -1.893 174.410 176.300 0.005 0.000 1.089 98 D CA -2.495 51.500 54.000 -0.008 0.000 0.883 98 D CB 1.596 42.389 40.800 -0.013 0.000 1.029 98 D HN 0.151 nan 8.370 nan 0.000 0.517 99 P HA -0.117 nan 4.420 nan 0.000 0.223 99 P C 1.206 178.520 177.300 0.023 0.000 1.144 99 P CA 0.859 63.969 63.100 0.017 0.000 0.783 99 P CB 0.236 31.944 31.700 0.013 0.000 0.771 100 S N -2.177 113.535 115.700 0.021 0.000 2.527 100 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 100 S C 0.733 175.355 174.600 0.036 0.000 0.985 100 S CA 0.138 58.352 58.200 0.023 0.000 0.921 100 S CB -0.688 62.522 63.200 0.017 0.000 0.772 100 S HN -0.110 nan 8.310 nan 0.000 0.529 101 V N 3.275 123.219 119.914 0.050 0.000 2.313 101 V HA 0.539 4.658 4.120 -0.000 0.000 0.278 101 V C 0.227 176.410 176.094 0.148 0.000 1.017 101 V CA -0.222 62.131 62.300 0.087 0.000 0.823 101 V CB 0.605 32.476 31.823 0.081 0.000 1.010 101 V HN 0.620 nan 8.190 nan 0.000 0.443 102 T N 1.810 116.432 114.554 0.113 0.000 2.930 102 T HA 0.882 5.232 4.350 -0.000 0.000 0.290 102 T C -0.793 173.886 174.700 -0.035 0.000 1.052 102 T CA -0.983 61.168 62.100 0.084 0.000 1.017 102 T CB 2.731 71.625 68.868 0.044 0.000 1.137 102 T HN 0.417 nan 8.240 nan 0.000 0.511 103 K N 0.881 121.179 120.400 -0.169 0.000 2.501 103 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 103 K C -1.508 175.054 176.600 -0.063 0.000 0.934 103 K CA -0.808 55.320 56.287 -0.265 0.000 0.797 103 K CB 2.070 34.074 32.500 -0.827 0.000 1.270 103 K HN 0.751 nan 8.250 nan 0.000 0.431 104 M N 5.960 125.512 119.600 -0.081 0.000 2.190 104 M HA 0.467 4.947 4.480 -0.000 0.000 0.312 104 M C -1.431 174.771 176.300 -0.163 0.000 0.990 104 M CA -0.855 54.390 55.300 -0.091 0.000 0.927 104 M CB 0.991 33.557 32.600 -0.056 0.000 1.571 104 M HN 0.541 nan 8.290 nan 0.000 0.427 105 V N 3.465 123.199 119.914 -0.301 0.000 3.141 105 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 105 V C -0.471 175.455 176.094 -0.279 0.000 1.157 105 V CA -1.196 60.919 62.300 -0.308 0.000 1.041 105 V CB 2.004 33.563 31.823 -0.440 0.000 1.071 105 V HN 0.878 nan 8.190 nan 0.000 0.441 106 R N 1.077 121.456 120.500 -0.202 0.000 2.357 106 R HA 0.746 5.086 4.340 -0.000 0.000 0.296 106 R C -0.244 175.940 176.300 -0.193 0.000 1.052 106 R CA 0.066 56.072 56.100 -0.156 0.000 0.988 106 R CB 1.633 31.868 30.300 -0.107 0.000 1.025 106 R HN 1.082 nan 8.270 nan 0.000 0.469 107 A N 1.789 124.502 122.820 -0.179 0.000 2.273 107 A HA 0.476 4.796 4.320 -0.000 0.000 0.315 107 A C -0.668 176.806 177.584 -0.184 0.000 1.256 107 A CA -0.385 51.538 52.037 -0.190 0.000 0.851 107 A CB 1.425 20.312 19.000 -0.188 0.000 1.172 107 A HN 0.537 nan 8.150 nan 0.000 0.508 108 S N 0.947 116.532 115.700 -0.192 0.000 2.543 108 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 108 S C -0.857 173.612 174.600 -0.218 0.000 1.148 108 S CA 0.278 58.356 58.200 -0.204 0.000 0.914 108 S CB 1.400 64.525 63.200 -0.125 0.000 1.096 108 S HN 2.114 nan 8.310 nan 0.000 0.471 109 A N 2.408 125.043 122.820 -0.309 0.000 2.556 109 A HA 0.842 5.161 4.320 -0.000 0.000 0.294 109 A C -0.929 176.690 177.584 0.059 0.000 1.091 109 A CA -0.687 51.227 52.037 -0.206 0.000 0.704 109 A CB 1.880 20.504 19.000 -0.627 0.000 1.300 109 A HN 0.733 nan 8.150 nan 0.000 0.406 110 S N 0.996 116.848 115.700 0.254 0.000 2.461 110 S HA 0.452 4.922 4.470 -0.000 0.000 0.322 110 S C -0.555 174.309 174.600 0.441 0.000 1.063 110 S CA -0.269 58.123 58.200 0.321 0.000 1.120 110 S CB 0.089 63.411 63.200 0.203 0.000 0.968 110 S HN 0.656 nan 8.310 nan 0.000 0.467 111 F N 3.830 124.000 119.950 0.368 0.000 2.578 111 F HA 0.125 4.652 4.527 -0.000 0.000 0.376 111 F C 1.227 177.089 175.800 0.103 0.000 1.085 111 F CA 0.490 58.620 58.000 0.217 0.000 1.260 111 F CB 0.643 39.608 39.000 -0.058 0.000 1.095 111 F HN 0.526 nan 8.300 nan 0.000 0.573 112 Q N 3.389 122.708 119.800 -0.801 0.000 2.514 112 Q HA 0.168 4.508 4.340 -0.000 0.000 0.208 112 Q C -0.365 175.010 176.000 -1.041 0.000 0.938 112 Q CA 0.897 56.298 55.803 -0.670 0.000 0.892 112 Q CB 0.234 28.792 28.738 -0.300 0.000 1.050 112 Q HN 0.866 nan 8.270 nan 0.000 0.595 113 D N -1.144 118.532 120.400 -1.207 0.000 2.808 113 D HA 0.106 4.746 4.640 -0.000 0.000 0.294 113 D C -1.299 174.911 176.300 -0.151 0.000 1.278 113 D CA -0.637 52.977 54.000 -0.643 0.000 0.756 113 D CB 0.806 41.453 40.800 -0.254 0.000 1.271 113 D HN -0.001 nan 8.370 nan 0.000 0.425 114 L N 1.287 122.569 121.223 0.099 0.000 2.264 114 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 114 L C 0.754 177.649 176.870 0.042 0.000 1.044 114 L CA 0.254 55.160 54.840 0.110 0.000 0.807 114 L CB 0.993 43.079 42.059 0.046 0.000 1.192 114 L HN 0.632 nan 8.230 nan 0.000 0.425 115 G N 3.026 111.853 108.800 0.044 0.000 2.636 115 G HA2 0.108 4.068 3.960 -0.000 0.000 0.246 115 G HA3 0.108 4.068 3.960 -0.000 0.000 0.246 115 G C 0.524 175.451 174.900 0.045 0.000 1.216 115 G CA -0.377 44.742 45.100 0.031 0.000 0.854 115 G HN 0.733 nan 8.290 nan 0.000 0.572 116 E N 0.502 120.725 120.200 0.039 0.000 2.209 116 E HA -0.142 4.207 4.350 -0.000 0.000 0.196 116 E C 1.789 178.427 176.600 0.063 0.000 0.993 116 E CA 1.395 57.824 56.400 0.048 0.000 0.819 116 E CB -0.013 29.709 29.700 0.036 0.000 0.745 116 E HN 0.719 nan 8.360 nan 0.000 0.477 117 D N -0.928 119.509 120.400 0.062 0.000 2.328 117 D HA 0.065 4.705 4.640 -0.000 0.000 0.226 117 D C 1.220 177.581 176.300 0.101 0.000 1.066 117 D CA 0.651 54.694 54.000 0.071 0.000 0.861 117 D CB -0.053 40.781 40.800 0.057 0.000 0.912 117 D HN 0.160 nan 8.370 nan 0.000 0.521 118 G N -0.231 108.638 108.800 0.116 0.000 2.159 118 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 118 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 118 G C -0.115 174.874 174.900 0.148 0.000 0.977 118 G CA -0.090 45.108 45.100 0.162 0.000 0.652 118 G HN 0.346 nan 8.290 nan 0.000 0.531 119 E N -0.025 120.248 120.200 0.122 0.000 2.266 119 E HA 0.512 4.862 4.350 -0.000 0.000 0.277 119 E C 0.766 177.472 176.600 0.177 0.000 1.018 119 E CA -0.736 55.753 56.400 0.148 0.000 0.840 119 E CB 1.215 30.983 29.700 0.113 0.000 1.082 119 E HN 0.390 nan 8.360 nan 0.000 0.395 120 I N 2.927 123.669 120.570 0.288 0.000 2.452 120 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 120 I C 0.650 177.001 176.117 0.389 0.000 1.079 120 I CA 0.187 61.727 61.300 0.400 0.000 1.387 120 I CB 0.337 38.662 38.000 0.541 0.000 1.404 120 I HN 0.040 nan 8.210 nan 0.000 0.522 121 K N 7.661 128.193 120.400 0.220 0.000 2.185 121 K HA 0.643 4.963 4.320 -0.000 0.000 0.269 121 K C -0.916 175.754 176.600 0.116 0.000 0.987 121 K CA -0.440 55.857 56.287 0.017 0.000 0.865 121 K CB 1.488 33.941 32.500 -0.079 0.000 1.090 121 K HN 0.435 nan 8.250 nan 0.000 0.450 122 F N -1.161 118.883 119.950 0.156 0.000 2.745 122 F HA 0.529 5.056 4.527 -0.000 0.000 0.316 122 F C -0.921 174.965 175.800 0.144 0.000 1.155 122 F CA -1.285 56.837 58.000 0.203 0.000 0.937 122 F CB 1.263 40.571 39.000 0.512 0.000 1.361 122 F HN 0.302 nan 8.300 nan 0.000 0.472 123 E N 0.844 121.293 120.200 0.415 0.000 2.256 123 E HA 0.691 5.040 4.350 -0.000 0.000 0.267 123 E C -0.781 176.005 176.600 0.309 0.000 0.892 123 E CA -1.471 55.084 56.400 0.257 0.000 0.775 123 E CB 2.347 32.128 29.700 0.135 0.000 1.207 123 E HN 0.924 nan 8.360 nan 0.000 0.420 124 A N 1.478 124.431 122.820 0.223 0.000 2.327 124 A HA 0.411 4.731 4.320 -0.000 0.000 0.255 124 A C -0.356 177.290 177.584 0.103 0.000 1.099 124 A CA -0.287 51.850 52.037 0.167 0.000 0.801 124 A CB 0.539 19.616 19.000 0.129 0.000 1.062 124 A HN 0.325 nan 8.150 nan 0.000 0.496 125 V N 0.983 120.933 119.914 0.060 0.000 2.588 125 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 125 V C -0.053 176.046 176.094 0.009 0.000 1.042 125 V CA -0.644 61.676 62.300 0.033 0.000 0.877 125 V CB 1.574 33.407 31.823 0.016 0.000 0.996 125 V HN 1.051 nan 8.190 nan 0.000 0.425 126 E N 3.047 123.249 120.200 0.003 0.000 2.529 126 E HA 0.324 4.674 4.350 -0.000 0.000 0.259 126 E C 1.186 177.769 176.600 -0.029 0.000 0.966 126 E CA 1.687 58.081 56.400 -0.011 0.000 0.937 126 E CB 0.394 30.084 29.700 -0.018 0.000 0.923 126 E HN 1.123 nan 8.360 nan 0.000 0.468 127 G N 2.001 110.784 108.800 -0.028 0.000 2.157 127 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.248 127 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.248 127 G C 0.120 174.989 174.900 -0.052 0.000 0.979 127 G CA 0.195 45.270 45.100 -0.042 0.000 0.650 127 G HN 1.082 nan 8.290 nan 0.000 0.529 128 A N -1.457 121.335 122.820 -0.047 0.000 2.606 128 A HA 0.960 5.280 4.320 -0.000 0.000 0.293 128 A C -0.015 177.537 177.584 -0.052 0.000 1.082 128 A CA 0.087 52.081 52.037 -0.071 0.000 0.685 128 A CB 1.356 20.305 19.000 -0.086 0.000 1.284 128 A HN 1.858 nan 8.150 nan 0.000 0.408 129 V N -1.269 118.596 119.914 -0.083 0.000 2.785 129 V HA 0.837 4.957 4.120 -0.000 0.000 0.300 129 V C 0.386 176.459 176.094 -0.034 0.000 1.062 129 V CA -0.080 62.202 62.300 -0.029 0.000 1.029 129 V CB 1.220 33.024 31.823 -0.031 0.000 1.024 129 V HN 1.966 nan 8.190 nan 0.000 0.477 130 A N 5.152 127.997 122.820 0.043 0.000 2.277 130 A HA 0.713 5.033 4.320 -0.000 0.000 0.318 130 A C -0.219 177.427 177.584 0.103 0.000 1.339 130 A CA -0.683 51.371 52.037 0.029 0.000 0.875 130 A CB -0.048 19.077 19.000 0.208 0.000 1.158 130 A HN 0.938 nan 8.150 nan 0.000 0.514 131 L N 1.816 123.052 121.223 0.021 0.000 2.467 131 L HA 0.402 4.742 4.340 -0.000 0.000 0.270 131 L C 1.024 178.103 176.870 0.349 0.000 1.205 131 L CA -0.217 54.731 54.840 0.179 0.000 0.828 131 L CB 0.797 42.964 42.059 0.181 0.000 1.101 131 L HN 0.740 nan 8.230 nan 0.000 0.479 132 A N 1.439 124.443 122.820 0.307 0.000 2.279 132 A HA 0.209 4.529 4.320 -0.000 0.000 0.303 132 A C -0.310 177.131 177.584 -0.238 0.000 1.108 132 A CA -0.607 51.590 52.037 0.266 0.000 0.830 132 A CB 0.537 19.649 19.000 0.187 0.000 1.106 132 A HN 0.728 nan 8.150 nan 0.000 0.493 133 D N 0.879 120.873 120.400 -0.676 0.000 2.533 133 D HA 0.007 4.647 4.640 -0.000 0.000 0.236 133 D C 0.417 176.339 176.300 -0.630 0.000 1.137 133 D CA 0.901 54.040 54.000 -1.434 0.000 0.867 133 D CB 0.176 40.575 40.800 -0.669 0.000 1.170 133 D HN 0.521 nan 8.370 nan 0.000 0.474 134 R N 0.606 120.750 120.500 -0.593 0.000 3.776 134 R HA -0.167 4.172 4.340 -0.000 0.000 0.312 134 R C -0.252 175.922 176.300 -0.210 0.000 1.181 134 R CA 0.747 56.511 56.100 -0.559 0.000 0.836 134 R CB -2.585 27.470 30.300 -0.408 0.000 1.324 134 R HN 0.508 nan 8.270 nan 0.000 0.501 135 A N 1.037 123.848 122.820 -0.016 0.000 2.546 135 A HA 0.256 4.576 4.320 -0.000 0.000 0.243 135 A C 1.298 179.062 177.584 0.300 0.000 1.063 135 A CA 0.786 52.921 52.037 0.163 0.000 0.757 135 A CB 0.178 19.289 19.000 0.185 0.000 0.991 135 A HN 0.523 nan 8.150 nan 0.000 0.503 136 S N 0.300 116.173 115.700 0.287 0.000 2.666 136 S HA 0.401 4.871 4.470 -0.000 0.000 0.239 136 S C 0.396 175.059 174.600 0.105 0.000 1.031 136 S CA 0.402 58.781 58.200 0.298 0.000 1.015 136 S CB -0.415 63.073 63.200 0.480 0.000 0.981 136 S HN 1.825 nan 8.310 nan 0.000 0.547 137 S N 0.733 116.485 115.700 0.086 0.000 2.656 137 S HA 0.859 5.328 4.470 -0.000 0.000 0.273 137 S C -1.150 173.518 174.600 0.112 0.000 1.168 137 S CA -1.022 57.137 58.200 -0.068 0.000 0.817 137 S CB 1.156 64.209 63.200 -0.244 0.000 1.146 137 S HN 0.762 nan 8.310 nan 0.000 0.475 138 F N -1.339 118.625 119.950 0.024 0.000 2.664 138 F HA 0.861 5.387 4.527 -0.000 0.000 0.317 138 F C -1.110 174.753 175.800 0.105 0.000 1.108 138 F CA -1.337 56.698 58.000 0.057 0.000 0.957 138 F CB 1.459 40.486 39.000 0.044 0.000 1.365 138 F HN 0.565 nan 8.300 nan 0.000 0.475 139 M N 2.399 122.193 119.600 0.324 0.000 2.465 139 M HA 0.735 5.215 4.480 -0.000 0.000 0.316 139 M C -1.575 174.921 176.300 0.326 0.000 1.121 139 M CA -0.974 54.464 55.300 0.230 0.000 0.934 139 M CB 2.371 35.041 32.600 0.117 0.000 1.692 139 M HN 0.539 nan 8.290 nan 0.000 0.444 140 V N 1.618 121.720 119.914 0.313 0.000 2.668 140 V HA 0.236 4.356 4.120 -0.000 0.000 0.304 140 V C -0.684 175.527 176.094 0.195 0.000 1.071 140 V CA -0.775 61.675 62.300 0.249 0.000 0.894 140 V CB 2.056 34.025 31.823 0.244 0.000 1.008 140 V HN 0.964 nan 8.190 nan 0.000 0.425 141 D N 3.887 124.360 120.400 0.121 0.000 2.704 141 D HA -0.188 4.452 4.640 -0.000 0.000 0.232 141 D C 0.968 177.312 176.300 0.073 0.000 1.183 141 D CA 1.332 55.383 54.000 0.086 0.000 0.647 141 D CB -0.749 40.102 40.800 0.084 0.000 1.013 141 D HN 1.431 nan 8.370 nan 0.000 0.415 142 S N -1.900 113.836 115.700 0.061 0.000 3.521 142 S HA -0.305 4.165 4.470 -0.000 0.000 0.362 142 S C 0.013 174.613 174.600 -0.000 0.000 1.044 142 S CA 1.399 59.616 58.200 0.029 0.000 1.091 142 S CB -0.818 62.393 63.200 0.018 0.000 0.908 142 S HN 0.544 nan 8.310 nan 0.000 0.473 143 E N 0.211 120.414 120.200 0.006 0.000 2.317 143 E HA 0.516 4.866 4.350 -0.000 0.000 0.270 143 E C -0.356 176.126 176.600 -0.196 0.000 0.885 143 E CA -0.716 55.612 56.400 -0.119 0.000 0.760 143 E CB 1.858 31.498 29.700 -0.100 0.000 1.227 143 E HN 0.632 nan 8.360 nan 0.000 0.434 144 E N 1.824 121.791 120.200 -0.389 0.000 2.191 144 E HA 0.398 4.748 4.350 -0.000 0.000 0.274 144 E C -1.458 174.680 176.600 -0.770 0.000 0.948 144 E CA -0.527 55.636 56.400 -0.395 0.000 0.802 144 E CB 0.983 30.527 29.700 -0.260 0.000 1.137 144 E HN 0.368 nan 8.360 nan 0.000 0.397 145 Y N 2.000 121.935 120.300 -0.609 0.000 2.391 145 Y HA 0.242 4.792 4.550 -0.000 0.000 0.341 145 Y C -0.028 175.408 175.900 -0.772 0.000 0.965 145 Y CA -0.972 56.682 58.100 -0.745 0.000 1.067 145 Y CB 1.727 39.514 38.460 -1.122 0.000 1.199 145 Y HN 0.379 nan 8.280 nan 0.000 0.450 146 K N 4.408 124.506 120.400 -0.503 0.000 2.339 146 K HA 0.353 4.673 4.320 -0.000 0.000 0.286 146 K C -0.605 175.847 176.600 -0.245 0.000 1.050 146 K CA -0.216 55.712 56.287 -0.598 0.000 0.956 146 K CB 0.399 32.494 32.500 -0.675 0.000 0.990 146 K HN 0.735 nan 8.250 nan 0.000 0.475 147 I N 4.594 125.096 120.570 -0.114 0.000 2.618 147 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 147 I C 1.442 177.581 176.117 0.036 0.000 1.146 147 I CA 0.323 61.669 61.300 0.076 0.000 1.425 147 I CB 1.117 39.200 38.000 0.138 0.000 1.383 147 I HN 0.877 nan 8.210 nan 0.000 0.562 148 T N 1.188 115.774 114.554 0.053 0.000 2.964 148 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 148 T C 0.581 175.296 174.700 0.025 0.000 0.982 148 T CA -0.185 61.934 62.100 0.032 0.000 0.959 148 T CB 0.348 69.231 68.868 0.025 0.000 1.141 148 T HN 0.492 nan 8.240 nan 0.000 0.494 149 N N 0.462 119.178 118.700 0.026 0.000 2.329 149 N HA 0.621 5.360 4.740 -0.000 0.000 0.282 149 N C -1.900 173.600 175.510 -0.016 0.000 1.198 149 N CA -0.380 52.669 53.050 -0.001 0.000 0.790 149 N CB 3.141 41.624 38.487 -0.005 0.000 1.579 149 N HN 0.033 nan 8.380 nan 0.000 0.475 150 V N 0.914 120.802 119.914 -0.043 0.000 2.789 150 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 150 V C -0.366 175.681 176.094 -0.079 0.000 1.073 150 V CA -0.722 61.542 62.300 -0.060 0.000 0.921 150 V CB 2.498 34.278 31.823 -0.073 0.000 1.009 150 V HN 0.586 nan 8.190 nan 0.000 0.426 151 K N 2.586 122.931 120.400 -0.092 0.000 2.471 151 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 151 K C -1.888 174.602 176.600 -0.184 0.000 0.938 151 K CA -0.464 55.727 56.287 -0.159 0.000 0.796 151 K CB 2.184 34.576 32.500 -0.180 0.000 1.161 151 K HN 0.494 nan 8.250 nan 0.000 0.425 152 V N 5.202 125.010 119.914 -0.176 0.000 2.409 152 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 152 V C 0.593 176.635 176.094 -0.087 0.000 1.020 152 V CA -0.670 61.591 62.300 -0.065 0.000 0.848 152 V CB 1.254 33.102 31.823 0.042 0.000 0.990 152 V HN 0.892 nan 8.190 nan 0.000 0.430 153 H N 3.141 122.227 119.070 0.027 0.000 2.520 153 H HA 0.364 4.920 4.556 -0.000 0.000 0.279 153 H C 1.096 176.286 175.328 -0.229 0.000 0.990 153 H CA 1.109 57.150 56.048 -0.010 0.000 1.288 153 H CB 1.492 31.226 29.762 -0.048 0.000 1.446 153 H HN 0.817 nan 8.280 nan 0.000 0.538 154 G N 0.032 108.628 108.800 -0.340 0.000 2.399 154 G HA2 0.233 4.192 3.960 -0.000 0.000 0.256 154 G HA3 0.233 4.192 3.960 -0.000 0.000 0.256 154 G C -1.402 173.305 174.900 -0.322 0.000 1.236 154 G CA -0.817 43.825 45.100 -0.764 0.000 0.914 154 G HN 0.009 nan 8.290 nan 0.000 0.482 155 M N 0.929 120.344 119.600 -0.310 0.000 2.268 155 M HA 0.418 4.898 4.480 -0.000 0.000 0.344 155 M C 1.073 177.187 176.300 -0.309 0.000 1.106 155 M CA -0.601 54.517 55.300 -0.305 0.000 1.010 155 M CB 2.440 34.839 32.600 -0.335 0.000 1.649 155 M HN 0.504 nan 8.290 nan 0.000 0.443 156 K N 1.701 121.841 120.400 -0.434 0.000 2.167 156 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 156 K C -0.444 175.715 176.600 -0.735 0.000 1.052 156 K CA 1.094 56.988 56.287 -0.654 0.000 0.956 156 K CB 0.276 32.153 32.500 -1.038 0.000 0.735 156 K HN 0.437 nan 8.250 nan 0.000 0.451 157 F N 0.965 120.811 119.950 -0.174 0.000 2.453 157 F HA 0.229 4.756 4.527 -0.000 0.000 0.358 157 F C -0.554 175.270 175.800 0.039 0.000 1.129 157 F CA -0.909 56.994 58.000 -0.162 0.000 1.200 157 F CB 0.969 39.666 39.000 -0.505 0.000 1.431 157 F HN -0.390 nan 8.300 nan 0.000 0.503 158 V N 4.714 124.806 119.914 0.297 0.000 2.370 158 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 158 V C -2.031 174.253 176.094 0.317 0.000 1.029 158 V CA -2.084 60.358 62.300 0.238 0.000 0.870 158 V CB 1.688 33.542 31.823 0.052 0.000 0.984 158 V HN 0.286 nan 8.190 nan 0.000 0.451 159 P HA 0.223 nan 4.420 nan 0.000 0.271 159 P C -0.702 176.605 177.300 0.012 0.000 1.233 159 P CA 0.250 63.330 63.100 -0.033 0.000 0.764 159 P CB 1.331 33.013 31.700 -0.029 0.000 0.825 160 V N 0.458 120.394 119.914 0.035 0.000 3.040 160 V HA 0.945 5.065 4.120 -0.000 0.000 0.312 160 V C -0.856 175.237 176.094 -0.002 0.000 1.115 160 V CA -1.569 60.758 62.300 0.044 0.000 0.998 160 V CB 1.883 33.749 31.823 0.072 0.000 1.042 160 V HN 0.587 nan 8.190 nan 0.000 0.433 161 A N 2.100 124.846 122.820 -0.123 0.000 2.318 161 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 161 A C -0.777 176.567 177.584 -0.401 0.000 1.159 161 A CA -0.646 51.154 52.037 -0.396 0.000 0.799 161 A CB 1.435 20.247 19.000 -0.314 0.000 1.194 161 A HN 1.376 nan 8.150 nan 0.000 0.479 162 V N 4.604 124.209 119.914 -0.516 0.000 2.444 162 V HA 0.366 4.486 4.120 -0.000 0.000 0.294 162 V C -2.484 173.405 176.094 -0.341 0.000 1.022 162 V CA -1.801 60.202 62.300 -0.495 0.000 0.850 162 V CB 1.754 33.104 31.823 -0.788 0.000 0.992 162 V HN 0.770 nan 8.190 nan 0.000 0.426 163 P HA 0.118 nan 4.420 nan 0.000 0.268 163 P C 0.700 177.942 177.300 -0.098 0.000 1.204 163 P CA 0.123 63.130 63.100 -0.154 0.000 0.768 163 P CB 0.504 32.117 31.700 -0.145 0.000 0.842 164 H N 3.871 122.876 119.070 -0.107 0.000 2.330 164 H HA -0.256 4.300 4.556 -0.000 0.000 0.290 164 H C 1.682 176.977 175.328 -0.056 0.000 1.111 164 H CA 2.487 58.497 56.048 -0.063 0.000 1.226 164 H CB 0.121 29.861 29.762 -0.038 0.000 1.355 164 H HN 0.487 nan 8.280 nan 0.000 0.485 165 E N 0.271 120.457 120.200 -0.023 0.000 2.409 165 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 165 E C 1.671 178.207 176.600 -0.107 0.000 1.024 165 E CA 0.936 57.297 56.400 -0.065 0.000 0.861 165 E CB -0.222 29.465 29.700 -0.021 0.000 0.788 165 E HN 0.592 nan 8.360 nan 0.000 0.521 166 L N 0.050 121.190 121.223 -0.139 0.000 2.616 166 L HA 0.192 4.532 4.340 -0.000 0.000 0.229 166 L C 2.447 179.232 176.870 -0.141 0.000 1.110 166 L CA -0.153 54.600 54.840 -0.146 0.000 0.884 166 L CB 0.009 41.945 42.059 -0.206 0.000 1.115 166 L HN -0.008 nan 8.230 nan 0.000 0.481 167 K N 1.033 121.336 120.400 -0.162 0.000 2.034 167 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 167 K C 2.014 178.619 176.600 0.009 0.000 1.051 167 K CA 1.892 58.122 56.287 -0.096 0.000 0.931 167 K CB -0.300 32.123 32.500 -0.128 0.000 0.715 167 K HN 0.367 nan 8.250 nan 0.000 0.446 168 G N 1.173 109.958 108.800 -0.025 0.000 2.459 168 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 168 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 168 G C 1.497 176.428 174.900 0.052 0.000 1.183 168 G CA 1.187 46.296 45.100 0.016 0.000 0.776 168 G HN 0.302 nan 8.290 nan 0.000 0.552 169 I N 1.451 122.043 120.570 0.036 0.000 2.361 169 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 169 I C 3.252 179.476 176.117 0.177 0.000 1.133 169 I CA 0.815 62.160 61.300 0.075 0.000 1.413 169 I CB -0.222 37.811 38.000 0.056 0.000 1.073 169 I HN 0.263 nan 8.210 nan 0.000 0.424 170 A N 1.076 124.001 122.820 0.175 0.000 1.877 170 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 170 A C 2.349 180.176 177.584 0.405 0.000 1.186 170 A CA 1.535 53.755 52.037 0.306 0.000 0.620 170 A CB -0.387 18.607 19.000 -0.010 0.000 0.822 170 A HN 0.301 nan 8.150 nan 0.000 0.443 171 K N -0.206 120.392 120.400 0.329 0.000 2.026 171 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 171 K C 2.080 178.801 176.600 0.203 0.000 1.048 171 K CA 1.714 58.174 56.287 0.287 0.000 0.929 171 K CB -0.197 32.420 32.500 0.195 0.000 0.713 171 K HN 0.858 nan 8.250 nan 0.000 0.439 172 E N 0.753 121.035 120.200 0.137 0.000 2.230 172 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 172 E C 1.886 178.517 176.600 0.052 0.000 0.987 172 E CA 0.963 57.411 56.400 0.081 0.000 0.841 172 E CB 0.143 29.863 29.700 0.034 0.000 0.783 172 E HN 0.098 nan 8.360 nan 0.000 0.481 173 K N -0.521 119.873 120.400 -0.011 0.000 2.348 173 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 173 K C 0.090 176.268 176.600 -0.703 0.000 1.052 173 K CA 0.170 56.247 56.287 -0.351 0.000 1.004 173 K CB 0.402 32.645 32.500 -0.428 0.000 0.873 173 K HN 0.111 nan 8.250 nan 0.000 0.523 174 F N 0.209 120.224 119.950 0.109 0.000 2.791 174 F HA 0.285 4.812 4.527 -0.000 0.000 0.316 174 F C -0.575 175.301 175.800 0.128 0.000 1.134 174 F CA -0.559 57.467 58.000 0.044 0.000 1.222 174 F CB 0.097 39.189 39.000 0.153 0.000 1.034 174 F HN 0.073 nan 8.300 nan 0.000 0.516 175 H N -0.489 118.673 119.070 0.153 0.000 2.594 175 H HA -0.272 4.284 4.556 -0.000 0.000 0.316 175 H C 0.328 175.773 175.328 0.195 0.000 1.107 175 H CA -0.142 55.972 56.048 0.111 0.000 1.133 175 H CB -1.261 28.510 29.762 0.014 0.000 1.459 175 H HN 0.308 nan 8.280 nan 0.000 0.411 176 F N 1.324 121.419 119.950 0.241 0.000 2.538 176 F HA 0.312 4.839 4.527 -0.000 0.000 0.371 176 F C -0.069 175.823 175.800 0.152 0.000 1.087 176 F CA -0.289 57.828 58.000 0.194 0.000 1.250 176 F CB 0.638 39.746 39.000 0.180 0.000 1.110 176 F HN -0.067 nan 8.300 nan 0.000 0.570 177 V N 6.343 125.864 119.914 -0.656 0.000 2.524 177 V HA 0.176 4.296 4.120 -0.000 0.000 0.297 177 V C -0.403 175.251 176.094 -0.734 0.000 1.035 177 V CA -1.123 60.838 62.300 -0.566 0.000 0.867 177 V CB 1.527 33.277 31.823 -0.122 0.000 1.004 177 V HN 0.708 nan 8.190 nan 0.000 0.426 178 E N 3.236 122.996 120.200 -0.732 0.000 2.442 178 E HA 0.145 4.495 4.350 -0.000 0.000 0.262 178 E C -0.654 175.872 176.600 -0.123 0.000 1.004 178 E CA 0.409 56.596 56.400 -0.356 0.000 0.928 178 E CB 0.728 30.353 29.700 -0.125 0.000 0.937 178 E HN 0.598 nan 8.360 nan 0.000 0.446 179 D N 0.896 121.280 120.400 -0.026 0.000 2.890 179 D HA 0.009 4.649 4.640 -0.000 0.000 0.233 179 D C 0.481 176.795 176.300 0.022 0.000 1.306 179 D CA -0.273 53.740 54.000 0.022 0.000 0.929 179 D CB 1.442 42.294 40.800 0.086 0.000 1.512 179 D HN 0.362 nan 8.370 nan 0.000 0.568 180 S N 3.348 119.060 115.700 0.021 0.000 2.493 180 S HA -0.138 4.332 4.470 -0.000 0.000 0.243 180 S C 1.423 176.014 174.600 -0.014 0.000 0.991 180 S CA 0.662 58.866 58.200 0.006 0.000 0.957 180 S CB -0.047 63.154 63.200 0.003 0.000 0.756 180 S HN 0.501 nan 8.310 nan 0.000 0.521 181 R N 0.244 120.743 120.500 -0.002 0.000 2.240 181 R HA 0.217 4.557 4.340 -0.000 0.000 0.203 181 R C -0.260 176.010 176.300 -0.050 0.000 1.011 181 R CA 0.305 56.400 56.100 -0.009 0.000 1.007 181 R CB 0.044 30.373 30.300 0.048 0.000 0.911 181 R HN 0.314 nan 8.270 nan 0.000 0.468 182 V N 1.578 121.440 119.914 -0.086 0.000 2.394 182 V HA 0.239 4.359 4.120 -0.000 0.000 0.282 182 V C 0.474 176.490 176.094 -0.130 0.000 1.031 182 V CA -0.421 61.810 62.300 -0.115 0.000 0.881 182 V CB 1.410 33.123 31.823 -0.184 0.000 0.982 182 V HN 0.290 nan 8.190 nan 0.000 0.451 183 T N 0.331 114.748 114.554 -0.229 0.000 2.669 183 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 183 T C 0.910 175.302 174.700 -0.513 0.000 1.019 183 T CA -0.054 61.702 62.100 -0.573 0.000 1.039 183 T CB 1.694 70.343 68.868 -0.366 0.000 1.374 183 T HN 0.688 nan 8.240 nan 0.000 0.523 184 E N 0.482 120.320 120.200 -0.604 0.000 2.265 184 E HA -0.137 4.212 4.350 -0.000 0.000 0.196 184 E C 1.045 177.615 176.600 -0.049 0.000 0.996 184 E CA 1.323 57.641 56.400 -0.138 0.000 0.832 184 E CB -0.637 29.019 29.700 -0.074 0.000 0.756 184 E HN 0.705 nan 8.360 nan 0.000 0.491 185 N N 0.428 119.073 118.700 -0.092 0.000 2.268 185 N HA 0.049 4.789 4.740 -0.000 0.000 0.204 185 N C -0.707 174.789 175.510 -0.024 0.000 1.124 185 N CA -0.114 52.911 53.050 -0.042 0.000 0.838 185 N CB 0.758 39.216 38.487 -0.048 0.000 0.994 185 N HN -0.031 nan 8.380 nan 0.000 0.489 186 T N 1.143 115.682 114.554 -0.025 0.000 2.888 186 T HA -0.020 4.330 4.350 -0.000 0.000 0.301 186 T C 0.254 174.972 174.700 0.030 0.000 1.001 186 T CA -0.103 61.996 62.100 -0.001 0.000 1.147 186 T CB 0.324 69.187 68.868 -0.009 0.000 0.931 186 T HN 0.155 nan 8.240 nan 0.000 0.541 187 N N 1.834 120.562 118.700 0.047 0.000 2.452 187 N HA 0.327 5.067 4.740 -0.000 0.000 0.266 187 N C 1.165 176.721 175.510 0.077 0.000 1.209 187 N CA 1.265 54.355 53.050 0.067 0.000 0.929 187 N CB 0.008 38.548 38.487 0.090 0.000 1.063 187 N HN 0.866 nan 8.380 nan 0.000 0.472 188 G N 2.388 111.227 108.800 0.065 0.000 2.176 188 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 188 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 188 G C 0.007 174.928 174.900 0.034 0.000 0.986 188 G CA 0.069 45.206 45.100 0.061 0.000 0.643 188 G HN 0.685 nan 8.290 nan 0.000 0.522 189 L N 1.294 122.537 121.223 0.034 0.000 2.559 189 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 189 L C 0.447 177.315 176.870 -0.003 0.000 1.205 189 L CA 0.715 55.573 54.840 0.030 0.000 0.907 189 L CB 0.267 42.363 42.059 0.062 0.000 1.153 189 L HN 0.215 nan 8.230 nan 0.000 0.490 190 K N 3.560 123.947 120.400 -0.022 0.000 2.244 190 K HA 0.452 4.772 4.320 -0.000 0.000 0.260 190 K C -0.584 176.031 176.600 0.024 0.000 0.951 190 K CA -0.655 55.605 56.287 -0.045 0.000 0.826 190 K CB 1.581 33.994 32.500 -0.146 0.000 1.108 190 K HN 0.556 nan 8.250 nan 0.000 0.433 191 T N 3.032 117.582 114.554 -0.008 0.000 2.806 191 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 191 T C 0.017 174.625 174.700 -0.152 0.000 0.966 191 T CA -0.493 61.566 62.100 -0.067 0.000 1.060 191 T CB 0.639 69.451 68.868 -0.094 0.000 0.927 191 T HN 0.438 nan 8.240 nan 0.000 0.485 192 M N 4.472 123.876 119.600 -0.326 0.000 2.227 192 M HA 0.225 4.705 4.480 -0.000 0.000 0.349 192 M C 0.210 176.198 176.300 -0.521 0.000 1.443 192 M CA -0.046 54.769 55.300 -0.808 0.000 1.110 192 M CB 0.136 32.194 32.600 -0.903 0.000 1.773 192 M HN 0.673 nan 8.290 nan 0.000 0.463 193 L N 3.083 124.009 121.223 -0.495 0.000 2.286 193 L HA 0.176 4.516 4.340 -0.000 0.000 0.203 193 L C 1.120 177.832 176.870 -0.263 0.000 1.068 193 L CA 0.455 55.117 54.840 -0.296 0.000 0.811 193 L CB -0.114 41.816 42.059 -0.215 0.000 0.989 193 L HN 0.787 nan 8.230 nan 0.000 0.467 194 T N -4.526 109.843 114.554 -0.310 0.000 2.696 194 T HA 0.144 4.494 4.350 -0.000 0.000 0.291 194 T C 0.565 175.123 174.700 -0.236 0.000 1.095 194 T CA -0.370 61.602 62.100 -0.213 0.000 1.026 194 T CB 1.439 70.226 68.868 -0.135 0.000 1.390 194 T HN 0.270 nan 8.240 nan 0.000 0.513 195 E N 0.472 120.600 120.200 -0.120 0.000 2.333 195 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 195 E C 0.286 176.926 176.600 0.067 0.000 1.007 195 E CA 1.487 57.863 56.400 -0.041 0.000 0.845 195 E CB -0.345 29.356 29.700 0.002 0.000 0.766 195 E HN 0.743 nan 8.360 nan 0.000 0.507 196 D N 0.695 121.100 120.400 0.009 0.000 2.785 196 D HA 0.059 4.699 4.640 -0.000 0.000 0.324 196 D C -0.594 175.726 176.300 0.035 0.000 1.523 196 D CA -0.336 53.765 54.000 0.168 0.000 0.789 196 D CB 0.066 40.978 40.800 0.186 0.000 1.171 196 D HN 0.110 nan 8.370 nan 0.000 0.447 197 S N -1.085 114.479 115.700 -0.227 0.000 2.537 197 S HA 0.764 5.233 4.470 -0.000 0.000 0.270 197 S C -1.343 172.990 174.600 -0.445 0.000 1.142 197 S CA -0.807 57.292 58.200 -0.169 0.000 0.870 197 S CB 1.266 64.402 63.200 -0.107 0.000 1.112 197 S HN -0.014 nan 8.310 nan 0.000 0.466 198 F N 1.481 121.284 119.950 -0.246 0.000 2.577 198 F HA 0.733 5.260 4.527 -0.000 0.000 0.318 198 F C 0.917 176.584 175.800 -0.221 0.000 1.065 198 F CA -0.465 57.374 58.000 -0.269 0.000 0.929 198 F CB 2.351 41.152 39.000 -0.332 0.000 1.237 198 F HN 0.888 nan 8.300 nan 0.000 0.468 199 S N 1.356 117.037 115.700 -0.032 0.000 2.655 199 S HA 0.788 5.258 4.470 -0.000 0.000 0.265 199 S C 0.007 174.540 174.600 -0.111 0.000 1.240 199 S CA -0.576 57.581 58.200 -0.072 0.000 0.986 199 S CB 1.064 64.220 63.200 -0.072 0.000 0.985 199 S HN 0.927 nan 8.310 nan 0.000 0.562 200 A N 1.231 123.990 122.820 -0.101 0.000 2.466 200 A HA 0.401 4.721 4.320 -0.000 0.000 0.238 200 A C 0.912 178.422 177.584 -0.124 0.000 1.074 200 A CA -0.637 51.324 52.037 -0.126 0.000 0.774 200 A CB -0.212 18.755 19.000 -0.055 0.000 1.015 200 A HN 0.938 nan 8.150 nan 0.000 0.498 201 R N 1.065 121.472 120.500 -0.156 0.000 2.641 201 R HA 0.357 4.697 4.340 -0.000 0.000 0.269 201 R C -0.325 175.956 176.300 -0.030 0.000 1.074 201 R CA -0.351 55.688 56.100 -0.102 0.000 1.133 201 R CB 0.546 30.785 30.300 -0.101 0.000 1.029 201 R HN 0.604 nan 8.270 nan 0.000 0.488 202 K N 2.431 122.827 120.400 -0.007 0.000 2.213 202 K HA 0.218 4.537 4.320 -0.000 0.000 0.270 202 K C -0.885 175.734 176.600 0.032 0.000 1.002 202 K CA -0.692 55.604 56.287 0.015 0.000 0.868 202 K CB 1.526 34.037 32.500 0.018 0.000 1.093 202 K HN 0.457 nan 8.250 nan 0.000 0.454 203 V N 2.782 122.721 119.914 0.042 0.000 2.607 203 V HA 0.200 4.320 4.120 -0.000 0.000 0.289 203 V C 0.106 176.229 176.094 0.049 0.000 1.053 203 V CA -0.359 61.974 62.300 0.056 0.000 0.996 203 V CB 1.425 33.289 31.823 0.068 0.000 0.995 203 V HN 0.847 nan 8.190 nan 0.000 0.476 204 S N 1.919 117.652 115.700 0.054 0.000 2.513 204 S HA 0.376 4.846 4.470 -0.000 0.000 0.299 204 S C 0.800 175.431 174.600 0.051 0.000 1.087 204 S CA -0.008 58.218 58.200 0.044 0.000 1.012 204 S CB 1.875 65.096 63.200 0.036 0.000 1.044 204 S HN 0.960 nan 8.310 nan 0.000 0.485 205 S N 4.315 120.040 115.700 0.041 0.000 2.575 205 S HA 0.165 4.635 4.470 -0.000 0.000 0.215 205 S C 0.823 175.446 174.600 0.039 0.000 0.966 205 S CA -0.307 57.919 58.200 0.043 0.000 0.911 205 S CB -0.582 62.639 63.200 0.034 0.000 0.780 205 S HN 0.817 nan 8.310 nan 0.000 0.514 206 M N 2.689 122.308 119.600 0.033 0.000 2.338 206 M HA 0.053 4.533 4.480 -0.000 0.000 0.360 206 M C -0.437 175.884 176.300 0.035 0.000 1.547 206 M CA 0.734 56.048 55.300 0.023 0.000 1.001 206 M CB 0.226 32.832 32.600 0.011 0.000 2.008 206 M HN 0.267 nan 8.290 nan 0.000 0.464 207 E N 3.128 123.344 120.200 0.027 0.000 2.231 207 E HA 0.425 4.775 4.350 -0.000 0.000 0.277 207 E C -0.970 175.639 176.600 0.015 0.000 0.999 207 E CA -0.596 55.826 56.400 0.037 0.000 0.827 207 E CB 1.625 31.345 29.700 0.033 0.000 1.101 207 E HN 0.669 nan 8.360 nan 0.000 0.393 208 S N 2.362 118.081 115.700 0.032 0.000 2.548 208 S HA 0.258 4.727 4.470 -0.000 0.000 0.286 208 S C -2.105 172.510 174.600 0.024 0.000 1.098 208 S CA -1.240 56.942 58.200 -0.030 0.000 0.930 208 S CB 1.803 64.923 63.200 -0.132 0.000 1.070 208 S HN 0.346 nan 8.310 nan 0.000 0.480 209 P HA -0.160 nan 4.420 nan 0.000 0.216 209 P C 0.956 178.334 177.300 0.129 0.000 1.150 209 P CA 1.254 64.373 63.100 0.030 0.000 0.843 209 P CB -0.208 31.487 31.700 -0.009 0.000 0.787 210 H N -3.049 116.029 119.070 0.014 0.000 2.547 210 H HA 0.134 4.690 4.556 -0.000 0.000 0.266 210 H C -0.111 175.329 175.328 0.186 0.000 0.988 210 H CA -0.669 55.424 56.048 0.075 0.000 1.147 210 H CB -0.443 29.338 29.762 0.032 0.000 1.365 210 H HN 0.006 nan 8.280 nan 0.000 0.589 211 D N 2.086 122.722 120.400 0.393 0.000 2.472 211 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 211 D C 0.289 176.704 176.300 0.191 0.000 1.141 211 D CA 0.292 54.487 54.000 0.324 0.000 0.875 211 D CB 1.436 42.373 40.800 0.228 0.000 1.192 211 D HN 0.335 nan 8.370 nan 0.000 0.450 212 L N 1.215 122.510 121.223 0.119 0.000 2.334 212 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 212 L C 0.317 177.167 176.870 -0.033 0.000 1.018 212 L CA -1.059 53.747 54.840 -0.056 0.000 0.811 212 L CB 1.621 43.462 42.059 -0.362 0.000 1.271 212 L HN 0.186 nan 8.230 nan 0.000 0.443 213 V N -0.796 119.091 119.914 -0.045 0.000 3.160 213 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 213 V C -0.233 175.837 176.094 -0.040 0.000 1.181 213 V CA -0.920 61.368 62.300 -0.020 0.000 1.047 213 V CB 1.899 33.723 31.823 0.002 0.000 1.068 213 V HN 0.371 nan 8.190 nan 0.000 0.441 214 V N 1.998 121.899 119.914 -0.022 0.000 2.655 214 V HA 0.145 4.265 4.120 -0.000 0.000 0.300 214 V C 1.031 177.110 176.094 -0.024 0.000 1.044 214 V CA 0.950 63.237 62.300 -0.023 0.000 1.095 214 V CB 0.832 32.649 31.823 -0.010 0.000 0.952 214 V HN 1.156 nan 8.190 nan 0.000 0.485 215 D N 2.292 122.675 120.400 -0.028 0.000 2.394 215 D HA 0.061 4.700 4.640 -0.000 0.000 0.237 215 D C 0.760 177.049 176.300 -0.019 0.000 1.028 215 D CA 1.460 55.445 54.000 -0.025 0.000 0.937 215 D CB 0.625 41.406 40.800 -0.031 0.000 1.072 215 D HN 0.759 nan 8.370 nan 0.000 0.457 216 T N -2.169 112.376 114.554 -0.016 0.000 2.843 216 T HA 0.569 4.919 4.350 -0.000 0.000 0.302 216 T C -1.169 173.526 174.700 -0.008 0.000 1.232 216 T CA -0.908 61.184 62.100 -0.013 0.000 1.009 216 T CB 1.876 70.737 68.868 -0.012 0.000 1.254 216 T HN -0.034 nan 8.240 nan 0.000 0.504 217 V N 0.536 120.443 119.914 -0.011 0.000 2.577 217 V HA 0.874 4.994 4.120 -0.000 0.000 0.303 217 V C 0.029 176.111 176.094 -0.018 0.000 1.042 217 V CA 0.178 62.474 62.300 -0.006 0.000 0.872 217 V CB 1.277 33.096 31.823 -0.007 0.000 0.998 217 V HN 1.470 nan 8.190 nan 0.000 0.423 218 G N 2.766 111.555 108.800 -0.017 0.000 2.489 218 G HA2 0.570 4.530 3.960 -0.000 0.000 0.327 218 G HA3 0.570 4.530 3.960 -0.000 0.000 0.327 218 G C 0.367 175.245 174.900 -0.036 0.000 1.189 218 G CA 0.131 45.191 45.100 -0.068 0.000 0.962 218 G HN 1.194 nan 8.290 nan 0.000 0.486 219 T N -3.191 111.328 114.554 -0.058 0.000 3.058 219 T HA 0.218 4.568 4.350 -0.000 0.000 0.278 219 T C 1.717 176.338 174.700 -0.133 0.000 0.974 219 T CA 0.955 63.060 62.100 0.008 0.000 0.893 219 T CB 0.789 69.755 68.868 0.163 0.000 1.138 219 T HN 0.688 nan 8.240 nan 0.000 0.529 220 G N 0.170 108.837 108.800 -0.222 0.000 2.777 220 G HA2 0.205 4.164 3.960 -0.000 0.000 0.211 220 G HA3 0.205 4.164 3.960 -0.000 0.000 0.211 220 G C -0.216 174.516 174.900 -0.281 0.000 1.149 220 G CA -0.101 44.860 45.100 -0.231 0.000 0.785 220 G HN 0.479 nan 8.290 nan 0.000 0.536 221 Y N 0.728 120.879 120.300 -0.247 0.000 2.350 221 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 221 Y C -0.258 175.424 175.900 -0.365 0.000 1.006 221 Y CA -1.432 56.557 58.100 -0.185 0.000 1.166 221 Y CB 0.820 39.237 38.460 -0.072 0.000 1.168 221 Y HN 0.142 nan 8.280 nan 0.000 0.502 222 H N 0.226 119.436 119.070 0.235 0.000 2.632 222 H HA 0.206 4.762 4.556 -0.000 0.000 0.258 222 H C 0.892 176.318 175.328 0.162 0.000 1.278 222 H CA -0.241 55.904 56.048 0.162 0.000 1.352 222 H CB 0.900 30.720 29.762 0.097 0.000 1.418 222 H HN 0.668 nan 8.280 nan 0.000 0.513 223 S N 2.433 118.293 115.700 0.268 0.000 2.461 223 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 223 S C 0.872 175.535 174.600 0.104 0.000 1.005 223 S CA 0.187 58.511 58.200 0.207 0.000 0.942 223 S CB 0.418 63.809 63.200 0.318 0.000 0.776 223 S HN 0.429 nan 8.310 nan 0.000 0.514 224 R N -0.367 120.188 120.500 0.092 0.000 2.673 224 R HA 0.490 4.830 4.340 -0.000 0.000 0.281 224 R C -1.542 174.784 176.300 0.044 0.000 0.991 224 R CA -0.781 55.287 56.100 -0.052 0.000 0.896 224 R CB 1.335 31.393 30.300 -0.403 0.000 1.201 224 R HN 0.271 nan 8.270 nan 0.000 0.457 225 F N 0.849 120.749 119.950 -0.084 0.000 2.418 225 F HA 0.414 4.940 4.527 -0.000 0.000 0.341 225 F C 1.175 176.930 175.800 -0.075 0.000 1.120 225 F CA 1.550 59.510 58.000 -0.066 0.000 1.232 225 F CB 1.104 40.066 39.000 -0.064 0.000 1.175 225 F HN 0.789 nan 8.300 nan 0.000 0.569 226 G N 2.233 110.434 108.800 -0.998 0.000 2.231 226 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.206 226 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.206 226 G C -0.084 174.557 174.900 -0.432 0.000 0.996 226 G CA -0.004 44.694 45.100 -0.670 0.000 0.645 226 G HN 0.827 nan 8.290 nan 0.000 0.498 227 S N 0.426 115.904 115.700 -0.370 0.000 2.608 227 S HA 0.547 5.017 4.470 -0.000 0.000 0.291 227 S C 0.497 174.821 174.600 -0.460 0.000 1.146 227 S CA -0.478 57.502 58.200 -0.368 0.000 1.043 227 S CB 1.706 64.795 63.200 -0.184 0.000 1.037 227 S HN 0.200 nan 8.310 nan 0.000 0.520 228 D N 1.041 121.058 120.400 -0.638 0.000 2.249 228 D HA 0.266 4.906 4.640 -0.000 0.000 0.205 228 D C 0.391 176.327 176.300 -0.606 0.000 0.962 228 D CA 0.606 54.208 54.000 -0.663 0.000 0.860 228 D CB 0.333 40.501 40.800 -1.053 0.000 0.955 228 D HN 0.540 nan 8.370 nan 0.000 0.505 229 A N 0.099 122.481 122.820 -0.731 0.000 2.594 229 A HA 0.555 4.875 4.320 -0.000 0.000 0.295 229 A C -1.319 175.840 177.584 -0.707 0.000 1.071 229 A CA -0.604 50.941 52.037 -0.819 0.000 0.685 229 A CB 2.378 20.393 19.000 -1.642 0.000 1.285 229 A HN -0.068 nan 8.150 nan 0.000 0.405 230 E N 0.664 120.583 120.200 -0.469 0.000 2.290 230 E HA 0.647 4.996 4.350 -0.000 0.000 0.274 230 E C -0.988 175.568 176.600 -0.073 0.000 0.889 230 E CA -0.681 55.581 56.400 -0.231 0.000 0.760 230 E CB 2.011 31.687 29.700 -0.041 0.000 1.206 230 E HN 1.179 nan 8.360 nan 0.000 0.419 231 A N 2.723 125.548 122.820 0.008 0.000 2.318 231 A HA 0.560 4.880 4.320 -0.000 0.000 0.324 231 A C -0.751 176.829 177.584 -0.007 0.000 1.170 231 A CA -0.632 51.459 52.037 0.089 0.000 0.810 231 A CB 1.519 20.596 19.000 0.128 0.000 1.198 231 A HN 0.436 nan 8.150 nan 0.000 0.484 232 S N 1.647 117.364 115.700 0.028 0.000 2.434 232 S HA 0.370 4.840 4.470 -0.000 0.000 0.318 232 S C -0.248 174.374 174.600 0.036 0.000 1.062 232 S CA -0.412 57.816 58.200 0.048 0.000 1.116 232 S CB 0.732 64.059 63.200 0.211 0.000 0.977 232 S HN 0.532 nan 8.310 nan 0.000 0.480 233 V N 5.854 125.775 119.914 0.012 0.000 2.353 233 V HA 0.262 4.382 4.120 -0.000 0.000 0.264 233 V C 0.079 176.174 176.094 0.002 0.000 1.049 233 V CA -0.418 61.891 62.300 0.016 0.000 0.896 233 V CB 0.299 32.142 31.823 0.033 0.000 1.025 233 V HN 0.748 nan 8.190 nan 0.000 0.475 234 M N 6.449 126.046 119.600 -0.006 0.000 2.180 234 M HA 0.511 4.991 4.480 -0.000 0.000 0.358 234 M C -0.513 175.756 176.300 -0.052 0.000 1.233 234 M CA -0.160 55.118 55.300 -0.037 0.000 1.114 234 M CB 0.780 33.365 32.600 -0.023 0.000 1.594 234 M HN 0.352 nan 8.290 nan 0.000 0.467 235 L N 3.490 124.664 121.223 -0.083 0.000 2.334 235 L HA 0.695 5.035 4.340 -0.000 0.000 0.272 235 L C 0.186 177.006 176.870 -0.083 0.000 1.020 235 L CA -0.748 54.035 54.840 -0.096 0.000 0.812 235 L CB 1.629 43.603 42.059 -0.142 0.000 1.264 235 L HN 0.716 nan 8.230 nan 0.000 0.439 236 K N 0.512 120.870 120.400 -0.071 0.000 2.469 236 K HA 0.593 4.912 4.320 -0.000 0.000 0.268 236 K C -1.122 175.460 176.600 -0.030 0.000 1.027 236 K CA -1.159 55.104 56.287 -0.041 0.000 0.893 236 K CB 1.891 34.375 32.500 -0.026 0.000 1.460 236 K HN 0.343 nan 8.250 nan 0.000 0.449 237 R N -0.238 120.263 120.500 0.001 0.000 2.582 237 R HA 0.250 4.589 4.340 -0.000 0.000 0.271 237 R C 1.126 177.443 176.300 0.028 0.000 1.078 237 R CA 0.681 56.797 56.100 0.027 0.000 1.127 237 R CB 1.022 31.352 30.300 0.051 0.000 1.038 237 R HN 0.859 nan 8.270 nan 0.000 0.500 238 A N 2.474 125.322 122.820 0.047 0.000 1.986 238 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 238 A C 1.258 178.862 177.584 0.034 0.000 1.171 238 A CA 2.055 54.118 52.037 0.043 0.000 0.640 238 A CB -0.483 18.556 19.000 0.065 0.000 0.811 238 A HN 0.915 nan 8.150 nan 0.000 0.451 239 D N -2.167 118.255 120.400 0.037 0.000 2.352 239 D HA 0.255 4.895 4.640 -0.000 0.000 0.232 239 D C 1.188 177.500 176.300 0.020 0.000 1.055 239 D CA 1.086 55.102 54.000 0.028 0.000 0.891 239 D CB -0.566 40.252 40.800 0.030 0.000 0.897 239 D HN 0.832 nan 8.370 nan 0.000 0.529 240 G N -0.399 108.411 108.800 0.018 0.000 2.234 240 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 240 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 240 G C 0.451 175.357 174.900 0.010 0.000 0.997 240 G CA 0.181 45.288 45.100 0.011 0.000 0.623 240 G HN 0.441 nan 8.290 nan 0.000 0.514 241 S N 1.437 117.147 115.700 0.017 0.000 2.568 241 S HA 0.441 4.911 4.470 -0.000 0.000 0.282 241 S C 0.555 175.164 174.600 0.015 0.000 1.338 241 S CA 0.329 58.540 58.200 0.018 0.000 1.045 241 S CB 1.028 64.245 63.200 0.028 0.000 0.873 241 S HN 0.822 nan 8.310 nan 0.000 0.516 242 E N 2.116 122.323 120.200 0.011 0.000 2.373 242 E HA 0.331 4.681 4.350 -0.000 0.000 0.263 242 E C -0.870 175.740 176.600 0.018 0.000 1.073 242 E CA -0.668 55.734 56.400 0.003 0.000 0.894 242 E CB 0.385 30.081 29.700 -0.005 0.000 1.008 242 E HN 0.431 nan 8.360 nan 0.000 0.420 243 L N 2.565 123.798 121.223 0.015 0.000 2.397 243 L HA 0.146 4.486 4.340 -0.000 0.000 0.271 243 L C 0.732 177.642 176.870 0.068 0.000 1.148 243 L CA -0.500 54.370 54.840 0.050 0.000 0.825 243 L CB 0.998 43.095 42.059 0.064 0.000 1.117 243 L HN 0.728 nan 8.230 nan 0.000 0.456 244 S N 0.017 115.777 115.700 0.101 0.000 2.645 244 S HA 0.079 4.548 4.470 -0.000 0.000 0.266 244 S C 1.056 175.779 174.600 0.205 0.000 1.258 244 S CA -0.425 57.850 58.200 0.124 0.000 0.990 244 S CB 0.760 64.030 63.200 0.116 0.000 0.967 244 S HN 0.773 nan 8.310 nan 0.000 0.556 245 H N 0.865 119.991 119.070 0.094 0.000 2.352 245 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 245 H C 2.451 177.875 175.328 0.159 0.000 1.097 245 H CA 1.679 57.808 56.048 0.134 0.000 1.311 245 H CB -0.015 29.814 29.762 0.112 0.000 1.377 245 H HN 0.734 nan 8.280 nan 0.000 0.504 246 R N 0.718 121.308 120.500 0.150 0.000 2.081 246 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 246 R C 2.111 178.470 176.300 0.097 0.000 1.131 246 R CA 1.941 58.081 56.100 0.066 0.000 0.960 246 R CB 0.007 30.356 30.300 0.082 0.000 0.856 246 R HN 0.514 nan 8.270 nan 0.000 0.436 247 E N -0.499 119.785 120.200 0.139 0.000 2.072 247 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 247 E C 1.686 178.364 176.600 0.130 0.000 0.985 247 E CA 1.283 57.770 56.400 0.144 0.000 0.801 247 E CB -0.210 29.578 29.700 0.147 0.000 0.750 247 E HN 0.304 nan 8.360 nan 0.000 0.452 248 F N 1.539 121.495 119.950 0.011 0.000 2.134 248 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 248 F C 1.914 177.646 175.800 -0.113 0.000 1.097 248 F CA 1.027 59.004 58.000 -0.038 0.000 1.264 248 F CB -0.029 38.978 39.000 0.012 0.000 1.001 248 F HN -0.066 nan 8.300 nan 0.000 0.479 249 I N 0.571 121.009 120.570 -0.221 0.000 2.286 249 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 249 I C 1.998 177.768 176.117 -0.579 0.000 1.115 249 I CA 1.364 62.359 61.300 -0.507 0.000 1.392 249 I CB -1.429 36.369 38.000 -0.337 0.000 1.065 249 I HN 0.149 nan 8.210 nan 0.000 0.418 250 D N -0.163 120.085 120.400 -0.254 0.000 2.144 250 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 250 D C 2.066 178.235 176.300 -0.219 0.000 0.984 250 D CA 1.162 55.091 54.000 -0.117 0.000 0.834 250 D CB -0.262 40.623 40.800 0.143 0.000 0.955 250 D HN 0.365 nan 8.370 nan 0.000 0.465 251 Y N 1.588 121.606 120.300 -0.469 0.000 2.133 251 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 251 Y C 2.288 177.740 175.900 -0.748 0.000 1.134 251 Y CA 1.608 59.255 58.100 -0.755 0.000 1.133 251 Y CB -0.414 37.559 38.460 -0.811 0.000 0.987 251 Y HN -0.083 nan 8.280 nan 0.000 0.502 252 V N -2.112 117.180 119.914 -1.036 0.000 2.759 252 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 252 V C 1.908 177.394 176.094 -1.012 0.000 1.080 252 V CA 1.646 63.125 62.300 -1.369 0.000 1.101 252 V CB -0.756 29.600 31.823 -2.446 0.000 0.698 252 V HN 0.384 nan 8.190 nan 0.000 0.477 253 M N 1.041 120.106 119.600 -0.892 0.000 2.686 253 M HA 0.101 4.581 4.480 -0.000 0.000 0.246 253 M C 1.129 177.203 176.300 -0.377 0.000 1.096 253 M CA 0.783 55.673 55.300 -0.683 0.000 1.076 253 M CB -1.144 30.785 32.600 -1.119 0.000 1.504 253 M HN 0.550 nan 8.290 nan 0.000 0.524 254 N N -1.067 117.394 118.700 -0.399 0.000 2.143 254 N HA 0.082 4.822 4.740 -0.000 0.000 0.222 254 N C -0.317 174.997 175.510 -0.326 0.000 1.264 254 N CA -0.097 52.791 53.050 -0.270 0.000 0.897 254 N CB 1.063 39.485 38.487 -0.108 0.000 1.092 254 N HN 0.182 nan 8.380 nan 0.000 0.516 255 F N 1.944 121.541 119.950 -0.589 0.000 2.484 255 F HA 0.202 4.729 4.527 -0.000 0.000 0.360 255 F C 1.171 176.821 175.800 -0.249 0.000 1.101 255 F CA 0.259 57.958 58.000 -0.501 0.000 1.251 255 F CB 0.741 39.426 39.000 -0.525 0.000 1.132 255 F HN -0.177 nan 8.300 nan 0.000 0.570 256 N N 2.192 120.303 118.700 -0.981 0.000 2.607 256 N HA 0.106 4.845 4.740 -0.000 0.000 0.207 256 N C 0.054 175.106 175.510 -0.763 0.000 1.040 256 N CA 0.893 53.500 53.050 -0.738 0.000 0.947 256 N CB 0.461 38.647 38.487 -0.502 0.000 1.293 256 N HN 0.690 nan 8.380 nan 0.000 0.446 257 T N -0.629 113.385 114.554 -0.899 0.000 2.653 257 T HA 0.581 4.931 4.350 -0.000 0.000 0.306 257 T C -2.023 172.710 174.700 0.054 0.000 1.426 257 T CA -0.503 61.454 62.100 -0.239 0.000 1.008 257 T CB 0.720 69.620 68.868 0.053 0.000 1.692 257 T HN -0.217 nan 8.240 nan 0.000 0.483 258 V N 1.810 121.979 119.914 0.425 0.000 2.760 258 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 258 V C -0.333 176.055 176.094 0.490 0.000 1.077 258 V CA -1.062 61.528 62.300 0.483 0.000 0.910 258 V CB 1.795 33.938 31.823 0.532 0.000 1.008 258 V HN 0.891 nan 8.190 nan 0.000 0.424 259 R N 2.297 123.132 120.500 0.558 0.000 2.407 259 R HA 0.544 4.884 4.340 -0.000 0.000 0.303 259 R C -1.789 174.862 176.300 0.585 0.000 0.981 259 R CA -0.548 55.872 56.100 0.534 0.000 0.905 259 R CB 1.031 31.688 30.300 0.594 0.000 1.099 259 R HN 0.653 nan 8.270 nan 0.000 0.459 260 Y N 2.247 122.774 120.300 0.378 0.000 2.334 260 Y HA 0.299 4.849 4.550 -0.000 0.000 0.336 260 Y C -0.361 175.780 175.900 0.401 0.000 0.960 260 Y CA -1.446 56.924 58.100 0.449 0.000 1.164 260 Y CB 1.486 40.271 38.460 0.543 0.000 1.155 260 Y HN 0.490 nan 8.280 nan 0.000 0.478 261 D N 2.477 123.201 120.400 0.539 0.000 2.217 261 D HA 0.128 4.768 4.640 -0.000 0.000 0.243 261 D C -1.154 175.332 176.300 0.311 0.000 1.054 261 D CA -0.239 53.951 54.000 0.318 0.000 0.838 261 D CB 1.712 42.715 40.800 0.338 0.000 1.162 261 D HN 0.392 nan 8.370 nan 0.000 0.472 262 Y N 2.166 122.370 120.300 -0.160 0.000 2.335 262 Y HA 0.221 4.771 4.550 -0.000 0.000 0.338 262 Y C -0.663 174.966 175.900 -0.451 0.000 0.977 262 Y CA -0.859 57.026 58.100 -0.358 0.000 1.114 262 Y CB 0.577 38.896 38.460 -0.236 0.000 1.182 262 Y HN 0.334 nan 8.280 nan 0.000 0.463 263 Y N 4.554 124.523 120.300 -0.551 0.000 2.636 263 Y HA 0.322 4.872 4.550 -0.000 0.000 0.260 263 Y C 1.514 176.998 175.900 -0.694 0.000 1.177 263 Y CA 0.095 57.868 58.100 -0.545 0.000 1.209 263 Y CB 0.315 38.467 38.460 -0.513 0.000 1.166 263 Y HN 0.964 nan 8.280 nan 0.000 0.531 264 G N 1.799 109.859 108.800 -1.234 0.000 2.651 264 G HA2 -0.481 3.479 3.960 -0.000 0.000 0.315 264 G HA3 -0.481 3.479 3.960 -0.000 0.000 0.315 264 G C 0.716 175.466 174.900 -0.251 0.000 1.258 264 G CA 1.051 45.621 45.100 -0.883 0.000 1.002 264 G HN 0.500 nan 8.290 nan 0.000 0.551 265 D N 0.696 121.028 120.400 -0.113 0.000 2.328 265 D HA 0.250 4.890 4.640 -0.000 0.000 0.221 265 D C 0.633 176.942 176.300 0.014 0.000 1.072 265 D CA 0.699 54.733 54.000 0.056 0.000 0.850 265 D CB 0.226 41.031 40.800 0.008 0.000 0.922 265 D HN 0.373 nan 8.370 nan 0.000 0.516 266 D N 0.539 120.859 120.400 -0.132 0.000 2.435 266 D HA 0.285 4.925 4.640 -0.000 0.000 0.230 266 D C 1.295 177.180 176.300 -0.692 0.000 1.215 266 D CA -0.219 53.610 54.000 -0.285 0.000 0.947 266 D CB 0.659 41.348 40.800 -0.185 0.000 1.048 266 D HN 0.122 nan 8.370 nan 0.000 0.512 267 A N 2.776 125.065 122.820 -0.884 0.000 2.125 267 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 267 A C 2.028 179.234 177.584 -0.630 0.000 1.156 267 A CA 1.515 52.749 52.037 -1.338 0.000 0.671 267 A CB -0.343 18.208 19.000 -0.749 0.000 0.794 267 A HN 0.541 nan 8.150 nan 0.000 0.459 268 S N -3.015 112.449 115.700 -0.394 0.000 2.593 268 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 268 S C 0.370 174.899 174.600 -0.119 0.000 0.966 268 S CA 0.243 58.335 58.200 -0.180 0.000 0.914 268 S CB -0.732 62.391 63.200 -0.129 0.000 0.776 268 S HN 0.653 nan 8.310 nan 0.000 0.523 269 Y N 0.966 121.005 120.300 -0.435 0.000 3.168 269 Y HA -0.236 4.314 4.550 -0.000 0.000 0.207 269 Y C 1.248 176.896 175.900 -0.420 0.000 1.280 269 Y CA 0.753 58.401 58.100 -0.753 0.000 1.235 269 Y CB -2.537 35.466 38.460 -0.761 0.000 1.370 269 Y HN 0.374 nan 8.280 nan 0.000 0.537 270 T N -2.164 112.370 114.554 -0.033 0.000 3.026 270 T HA 0.109 4.459 4.350 -0.000 0.000 0.245 270 T C 0.371 175.189 174.700 0.197 0.000 1.004 270 T CA 0.478 62.628 62.100 0.084 0.000 1.069 270 T CB 0.172 69.047 68.868 0.012 0.000 1.005 270 T HN 0.332 nan 8.240 nan 0.000 0.472 271 N N 2.115 120.936 118.700 0.201 0.000 2.609 271 N HA 0.447 5.187 4.740 -0.000 0.000 0.234 271 N C -1.232 174.253 175.510 -0.042 0.000 1.001 271 N CA -0.397 52.703 53.050 0.083 0.000 0.926 271 N CB 1.063 39.547 38.487 -0.005 0.000 1.130 271 N HN 0.098 nan 8.380 nan 0.000 0.510 272 L N 2.128 123.219 121.223 -0.220 0.000 2.477 272 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 272 L C 0.766 177.389 176.870 -0.412 0.000 1.157 272 L CA 0.728 55.139 54.840 -0.716 0.000 0.889 272 L CB 0.397 42.183 42.059 -0.456 0.000 1.158 272 L HN 0.675 nan 8.230 nan 0.000 0.473 273 M N 3.912 123.238 119.600 -0.457 0.000 2.325 273 M HA 0.324 4.804 4.480 -0.000 0.000 0.265 273 M C 0.467 176.672 176.300 -0.158 0.000 1.094 273 M CA 0.934 56.082 55.300 -0.254 0.000 1.161 273 M CB 0.228 32.657 32.600 -0.286 0.000 1.358 273 M HN 0.787 nan 8.290 nan 0.000 0.446 274 A N -1.079 121.618 122.820 -0.205 0.000 2.586 274 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 274 A C -1.192 176.154 177.584 -0.397 0.000 1.062 274 A CA -0.708 51.180 52.037 -0.248 0.000 0.666 274 A CB 1.157 20.034 19.000 -0.206 0.000 1.281 274 A HN 0.053 nan 8.150 nan 0.000 0.421 275 S N -0.273 115.175 115.700 -0.420 0.000 2.521 275 S HA 0.807 5.277 4.470 -0.000 0.000 0.295 275 S C -1.677 172.721 174.600 -0.337 0.000 1.098 275 S CA -0.202 57.836 58.200 -0.271 0.000 0.999 275 S CB 0.879 64.070 63.200 -0.015 0.000 1.034 275 S HN 0.489 nan 8.310 nan 0.000 0.483 276 Y N 0.149 120.609 120.300 0.267 0.000 2.499 276 Y HA 0.689 5.239 4.550 -0.000 0.000 0.347 276 Y C 0.709 176.539 175.900 -0.116 0.000 0.987 276 Y CA -1.020 57.204 58.100 0.207 0.000 1.044 276 Y CB 1.268 40.028 38.460 0.500 0.000 1.245 276 Y HN 0.762 nan 8.280 nan 0.000 0.461 277 G N 0.201 108.838 108.800 -0.271 0.000 2.502 277 G HA2 0.602 4.562 3.960 -0.000 0.000 0.305 277 G HA3 0.602 4.562 3.960 -0.000 0.000 0.305 277 G C -0.564 173.939 174.900 -0.661 0.000 1.190 277 G CA -0.434 43.727 45.100 -1.566 0.000 0.933 277 G HN 0.703 nan 8.290 nan 0.000 0.503 278 T N -2.222 111.954 114.554 -0.630 0.000 2.865 278 T HA 0.720 5.070 4.350 -0.000 0.000 0.294 278 T C -0.885 173.821 174.700 0.011 0.000 1.119 278 T CA -1.017 60.988 62.100 -0.158 0.000 1.007 278 T CB 2.298 71.080 68.868 -0.142 0.000 1.225 278 T HN 0.446 nan 8.240 nan 0.000 0.515 279 K N 0.822 121.136 120.400 -0.143 0.000 2.471 279 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 279 K C -0.931 175.606 176.600 -0.105 0.000 0.938 279 K CA -0.842 55.151 56.287 -0.489 0.000 0.796 279 K CB 1.649 33.662 32.500 -0.811 0.000 1.161 279 K HN 0.754 nan 8.250 nan 0.000 0.425 280 H N 0.875 119.919 119.070 -0.043 0.000 2.913 280 H HA -0.039 4.517 4.556 -0.000 0.000 0.365 280 H C 1.145 176.453 175.328 -0.034 0.000 1.155 280 H CA 2.287 58.362 56.048 0.046 0.000 1.417 280 H CB 0.860 30.538 29.762 -0.140 0.000 1.386 280 H HN 0.755 nan 8.280 nan 0.000 0.614 281 S N 1.145 116.565 115.700 -0.467 0.000 1.476 281 S HA -0.349 4.121 4.470 -0.000 0.000 0.242 281 S C 1.815 176.369 174.600 -0.076 0.000 0.711 281 S CA 2.018 60.056 58.200 -0.271 0.000 1.268 281 S CB -1.998 61.075 63.200 -0.211 0.000 1.523 281 S HN 1.077 nan 8.310 nan 0.000 0.510 282 A N 0.698 123.487 122.820 -0.050 0.000 1.897 282 A HA 0.059 4.378 4.320 -0.000 0.000 0.215 282 A C 1.619 179.342 177.584 0.232 0.000 1.181 282 A CA 1.948 53.994 52.037 0.016 0.000 0.620 282 A CB -0.431 18.520 19.000 -0.082 0.000 0.821 282 A HN 0.753 nan 8.150 nan 0.000 0.443 283 D N -1.357 119.202 120.400 0.266 0.000 2.454 283 D HA 0.127 4.766 4.640 -0.000 0.000 0.219 283 D C 0.373 176.889 176.300 0.360 0.000 1.081 283 D CA 1.030 55.261 54.000 0.384 0.000 0.867 283 D CB 0.406 41.396 40.800 0.318 0.000 1.054 283 D HN 0.468 nan 8.370 nan 0.000 0.500 284 S N -0.264 115.628 115.700 0.319 0.000 2.564 284 S HA 0.738 5.208 4.470 -0.000 0.000 0.274 284 S C -1.433 173.210 174.600 0.072 0.000 1.124 284 S CA -1.047 57.227 58.200 0.124 0.000 0.869 284 S CB 1.896 65.343 63.200 0.412 0.000 1.105 284 S HN 0.293 nan 8.310 nan 0.000 0.472 285 W N -0.457 120.820 121.300 -0.039 0.000 3.146 285 W HA 0.858 5.518 4.660 -0.000 0.000 0.319 285 W C -2.044 174.546 176.519 0.119 0.000 1.258 285 W CA -1.097 56.135 57.345 -0.188 0.000 1.189 285 W CB 0.363 29.683 29.460 -0.233 0.000 1.412 285 W HN 0.949 nan 8.180 nan 0.000 0.567 286 W N 0.613 122.113 121.300 0.334 0.000 3.137 286 W HA 0.717 5.377 4.660 -0.000 0.000 0.324 286 W C -1.474 175.236 176.519 0.319 0.000 1.253 286 W CA -1.285 56.218 57.345 0.263 0.000 1.183 286 W CB 1.174 30.730 29.460 0.160 0.000 1.424 286 W HN 0.277 nan 8.180 nan 0.000 0.566 287 K N 0.838 121.672 120.400 0.724 0.000 2.295 287 K HA 0.342 4.662 4.320 -0.000 0.000 0.239 287 K C 0.900 177.950 176.600 0.751 0.000 0.991 287 K CA -0.473 56.158 56.287 0.572 0.000 0.845 287 K CB 1.914 34.638 32.500 0.372 0.000 1.197 287 K HN 0.548 nan 8.250 nan 0.000 0.441 288 T N -2.515 112.401 114.554 0.602 0.000 3.129 288 T HA 0.087 4.437 4.350 -0.000 0.000 0.251 288 T C 1.069 176.105 174.700 0.560 0.000 1.117 288 T CA -0.069 62.376 62.100 0.575 0.000 1.034 288 T CB -0.118 69.057 68.868 0.512 0.000 0.968 288 T HN 0.549 nan 8.240 nan 0.000 0.526 289 G N 0.988 110.032 108.800 0.408 0.000 2.583 289 G HA2 0.251 4.211 3.960 -0.000 0.000 0.275 289 G HA3 0.251 4.211 3.960 -0.000 0.000 0.275 289 G C 0.699 175.624 174.900 0.041 0.000 1.342 289 G CA -0.861 44.363 45.100 0.207 0.000 1.030 289 G HN 0.336 nan 8.290 nan 0.000 0.520 290 R N -1.688 118.650 120.500 -0.270 0.000 2.276 290 R HA 0.063 4.403 4.340 -0.000 0.000 0.203 290 R C 0.424 176.555 176.300 -0.282 0.000 1.017 290 R CA -0.098 55.758 56.100 -0.407 0.000 1.010 290 R CB 0.027 30.083 30.300 -0.408 0.000 0.900 290 R HN 0.200 nan 8.270 nan 0.000 0.469 291 V N 4.192 123.954 119.914 -0.254 0.000 2.470 291 V HA 0.091 4.211 4.120 -0.000 0.000 0.276 291 V C -1.816 173.883 176.094 -0.658 0.000 1.040 291 V CA -1.328 60.785 62.300 -0.313 0.000 1.008 291 V CB 1.037 32.742 31.823 -0.197 0.000 0.990 291 V HN 0.076 nan 8.190 nan 0.000 0.477 292 P HA 0.191 nan 4.420 nan 0.000 0.237 292 P C -0.302 176.614 177.300 -0.640 0.000 1.788 292 P CA -0.027 62.295 63.100 -1.297 0.000 1.061 292 P CB 0.137 31.488 31.700 -0.581 0.000 1.967 293 R N 2.456 122.670 120.500 -0.476 0.000 2.750 293 R HA 0.666 5.005 4.340 -0.000 0.000 0.281 293 R C -1.147 175.234 176.300 0.135 0.000 0.972 293 R CA -0.930 55.122 56.100 -0.080 0.000 0.912 293 R CB 1.523 31.781 30.300 -0.070 0.000 1.187 293 R HN 0.135 nan 8.270 nan 0.000 0.464 294 I N 2.550 123.166 120.570 0.077 0.000 2.466 294 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 294 I C -0.604 175.447 176.117 -0.111 0.000 1.026 294 I CA -0.771 60.552 61.300 0.038 0.000 1.078 294 I CB 2.393 40.394 38.000 0.001 0.000 1.249 294 I HN 0.611 nan 8.210 nan 0.000 0.429 295 S N 4.433 119.920 115.700 -0.354 0.000 2.489 295 S HA 0.507 4.977 4.470 -0.000 0.000 0.291 295 S C -0.723 173.409 174.600 -0.780 0.000 1.151 295 S CA -0.517 57.299 58.200 -0.641 0.000 1.082 295 S CB 1.280 63.842 63.200 -1.063 0.000 1.019 295 S HN 0.589 nan 8.310 nan 0.000 0.492 296 C N 2.631 121.649 119.300 -0.471 0.000 2.364 296 C HA 0.844 5.303 4.460 -0.000 0.000 0.324 296 C C 0.819 175.681 174.990 -0.213 0.000 1.234 296 C CA -0.775 58.119 59.018 -0.207 0.000 1.417 296 C CB 0.443 28.245 27.740 0.104 0.000 2.101 296 C HN 0.995 nan 8.230 nan 0.000 0.466 297 G N 1.948 110.697 108.800 -0.084 0.000 2.473 297 G HA2 0.818 4.777 3.960 -0.000 0.000 0.321 297 G HA3 0.818 4.777 3.960 -0.000 0.000 0.321 297 G C -1.487 173.334 174.900 -0.131 0.000 1.200 297 G CA -0.375 44.699 45.100 -0.043 0.000 0.963 297 G HN 0.806 nan 8.290 nan 0.000 0.483 298 I N 0.630 120.921 120.570 -0.464 0.000 2.686 298 I HA 0.460 4.629 4.170 -0.000 0.000 0.295 298 I C -1.569 174.025 176.117 -0.871 0.000 1.114 298 I CA -1.159 59.704 61.300 -0.729 0.000 1.038 298 I CB 2.466 39.902 38.000 -0.940 0.000 1.238 298 I HN 0.445 nan 8.210 nan 0.000 0.420 299 N N 6.078 124.220 118.700 -0.930 0.000 2.491 299 N HA 0.244 4.984 4.740 -0.000 0.000 0.274 299 N C -0.103 174.989 175.510 -0.697 0.000 1.023 299 N CA -0.333 52.085 53.050 -1.054 0.000 0.902 299 N CB 1.020 38.487 38.487 -1.699 0.000 1.267 299 N HN 0.625 nan 8.380 nan 0.000 0.503 300 Y N 1.374 121.440 120.300 -0.390 0.000 2.569 300 Y HA -0.033 4.516 4.550 -0.000 0.000 0.293 300 Y C 2.135 177.959 175.900 -0.126 0.000 1.144 300 Y CA 0.547 58.509 58.100 -0.230 0.000 1.321 300 Y CB 0.373 38.728 38.460 -0.175 0.000 0.982 300 Y HN 0.622 nan 8.280 nan 0.000 0.558 301 G N -0.789 107.988 108.800 -0.038 0.000 3.042 301 G HA2 0.024 3.984 3.960 -0.000 0.000 0.212 301 G HA3 0.024 3.984 3.960 -0.000 0.000 0.212 301 G C 0.123 175.139 174.900 0.194 0.000 1.166 301 G CA -0.242 44.892 45.100 0.057 0.000 0.767 301 G HN 0.002 nan 8.290 nan 0.000 0.546 302 F N 1.361 121.325 119.950 0.023 0.000 2.450 302 F HA 0.269 4.796 4.527 -0.000 0.000 0.339 302 F C 1.238 176.956 175.800 -0.137 0.000 1.146 302 F CA -1.851 56.102 58.000 -0.079 0.000 1.267 302 F CB 0.753 39.674 39.000 -0.131 0.000 1.178 302 F HN -0.036 nan 8.300 nan 0.000 0.585 303 D N 0.935 121.331 120.400 -0.005 0.000 2.144 303 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 303 D C 2.051 178.263 176.300 -0.148 0.000 0.978 303 D CA 1.169 55.130 54.000 -0.065 0.000 0.833 303 D CB -0.152 40.595 40.800 -0.089 0.000 0.961 303 D HN 0.544 nan 8.370 nan 0.000 0.470 304 R N -0.137 120.126 120.500 -0.395 0.000 2.328 304 R HA -0.022 4.318 4.340 -0.000 0.000 0.207 304 R C 0.548 176.530 176.300 -0.530 0.000 1.056 304 R CA 0.694 56.465 56.100 -0.550 0.000 1.016 304 R CB -0.343 29.271 30.300 -1.142 0.000 0.872 304 R HN 0.089 nan 8.270 nan 0.000 0.471 305 F N 1.320 121.165 119.950 -0.175 0.000 2.735 305 F HA 0.344 4.871 4.527 -0.000 0.000 0.304 305 F C 0.196 175.786 175.800 -0.351 0.000 1.119 305 F CA -1.563 56.108 58.000 -0.550 0.000 1.280 305 F CB 0.138 38.880 39.000 -0.431 0.000 0.994 305 F HN -0.136 nan 8.300 nan 0.000 0.520 306 K N 0.852 121.272 120.400 0.034 0.000 2.466 306 K HA 0.284 4.604 4.320 -0.000 0.000 0.278 306 K C 1.311 178.015 176.600 0.172 0.000 1.048 306 K CA 1.369 57.716 56.287 0.100 0.000 1.088 306 K CB -0.087 32.479 32.500 0.109 0.000 0.884 306 K HN 0.546 nan 8.250 nan 0.000 0.478 307 G N 2.287 111.166 108.800 0.131 0.000 2.213 307 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 307 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 307 G C 0.011 175.004 174.900 0.155 0.000 0.992 307 G CA 0.201 45.408 45.100 0.178 0.000 0.632 307 G HN 0.845 nan 8.290 nan 0.000 0.511 308 S N -0.110 115.590 115.700 0.000 0.000 2.614 308 S HA 0.832 5.302 4.470 -0.000 0.000 0.265 308 S C 0.574 174.887 174.600 -0.478 0.000 1.303 308 S CA 0.786 58.795 58.200 -0.318 0.000 1.000 308 S CB 2.206 65.239 63.200 -0.278 0.000 0.935 308 S HN 2.078 nan 8.310 nan 0.000 0.551 309 G N -0.327 107.974 108.800 -0.832 0.000 2.489 309 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 309 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 309 G C -3.594 170.915 174.900 -0.652 0.000 1.311 309 G CA -1.096 43.332 45.100 -1.121 0.000 0.813 309 G HN 0.584 nan 8.290 nan 0.000 0.480 310 P HA 0.484 nan 4.420 nan 0.000 0.269 310 P C 0.650 178.099 177.300 0.248 0.000 1.217 310 P CA 1.488 64.659 63.100 0.119 0.000 0.783 310 P CB 1.120 32.867 31.700 0.078 0.000 0.898 311 G N 0.002 108.950 108.800 0.248 0.000 2.320 311 G HA2 0.063 4.023 3.960 -0.000 0.000 0.274 311 G HA3 0.063 4.023 3.960 -0.000 0.000 0.274 311 G C -1.887 172.958 174.900 -0.093 0.000 1.324 311 G CA -0.813 44.319 45.100 0.053 0.000 0.957 311 G HN 0.276 nan 8.290 nan 0.000 0.481 312 Y N 0.161 120.439 120.300 -0.037 0.000 2.320 312 Y HA 0.713 5.263 4.550 -0.000 0.000 0.334 312 Y C -0.082 175.788 175.900 -0.049 0.000 1.055 312 Y CA -0.074 57.966 58.100 -0.100 0.000 1.143 312 Y CB 1.399 39.554 38.460 -0.508 0.000 1.193 312 Y HN 0.507 nan 8.280 nan 0.000 0.477 313 Y N 1.390 121.848 120.300 0.264 0.000 2.536 313 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 313 Y C -0.274 175.896 175.900 0.450 0.000 1.000 313 Y CA -1.498 56.813 58.100 0.351 0.000 1.051 313 Y CB 2.092 40.607 38.460 0.092 0.000 1.259 313 Y HN 0.436 nan 8.280 nan 0.000 0.468 314 R N 2.964 123.840 120.500 0.627 0.000 2.409 314 R HA 0.647 4.987 4.340 -0.000 0.000 0.313 314 R C -2.169 174.373 176.300 0.402 0.000 0.953 314 R CA -0.402 55.959 56.100 0.436 0.000 0.849 314 R CB 0.559 31.134 30.300 0.459 0.000 1.171 314 R HN 0.745 nan 8.270 nan 0.000 0.458 315 L N 3.617 125.022 121.223 0.303 0.000 2.295 315 L HA 0.502 4.842 4.340 -0.000 0.000 0.285 315 L C -0.350 176.718 176.870 0.330 0.000 1.035 315 L CA -0.864 54.193 54.840 0.362 0.000 0.806 315 L CB 2.136 44.363 42.059 0.280 0.000 1.214 315 L HN 0.631 nan 8.230 nan 0.000 0.426 316 T N 4.282 119.069 114.554 0.388 0.000 2.842 316 T HA 0.466 4.816 4.350 -0.000 0.000 0.308 316 T C -0.034 174.886 174.700 0.366 0.000 1.041 316 T CA -0.451 61.847 62.100 0.331 0.000 0.964 316 T CB 0.670 69.726 68.868 0.313 0.000 0.972 316 T HN 0.298 nan 8.240 nan 0.000 0.460 317 L N 4.423 125.862 121.223 0.359 0.000 2.331 317 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 317 L C -0.079 176.991 176.870 0.332 0.000 1.106 317 L CA -0.501 54.609 54.840 0.450 0.000 0.824 317 L CB 0.582 42.963 42.059 0.537 0.000 1.142 317 L HN 0.511 nan 8.230 nan 0.000 0.443 318 I N 3.327 124.007 120.570 0.183 0.000 2.382 318 I HA 0.583 4.753 4.170 -0.000 0.000 0.286 318 I C -0.104 175.927 176.117 -0.144 0.000 1.002 318 I CA -0.186 61.143 61.300 0.048 0.000 1.135 318 I CB 1.732 39.746 38.000 0.024 0.000 1.288 318 I HN 0.673 nan 8.210 nan 0.000 0.448 319 A N 5.416 128.217 122.820 -0.031 0.000 2.455 319 A HA 0.576 4.896 4.320 -0.000 0.000 0.300 319 A C -0.852 176.773 177.584 0.068 0.000 1.040 319 A CA -0.835 51.120 52.037 -0.137 0.000 0.697 319 A CB 1.135 19.862 19.000 -0.455 0.000 1.265 319 A HN 0.622 nan 8.150 nan 0.000 0.407 320 N N 0.953 119.681 118.700 0.047 0.000 2.411 320 N HA 0.320 5.060 4.740 -0.000 0.000 0.261 320 N C 1.248 176.882 175.510 0.206 0.000 1.248 320 N CA 1.785 54.919 53.050 0.141 0.000 0.885 320 N CB 0.933 39.482 38.487 0.103 0.000 1.062 320 N HN 1.598 nan 8.380 nan 0.000 0.471 321 G N 1.053 109.952 108.800 0.165 0.000 2.179 321 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 321 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 321 G C -0.572 174.345 174.900 0.029 0.000 0.977 321 G CA 0.220 45.369 45.100 0.081 0.000 0.641 321 G HN 0.566 nan 8.290 nan 0.000 0.533 322 Y N -0.408 119.991 120.300 0.165 0.000 2.485 322 Y HA 0.689 5.239 4.550 -0.000 0.000 0.345 322 Y C 0.760 176.759 175.900 0.166 0.000 0.998 322 Y CA -1.150 57.058 58.100 0.180 0.000 1.059 322 Y CB 1.151 39.722 38.460 0.186 0.000 1.234 322 Y HN 0.215 nan 8.280 nan 0.000 0.461 323 R N 1.551 122.236 120.500 0.309 0.000 2.679 323 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 323 R C -0.838 175.605 176.300 0.238 0.000 1.044 323 R CA -0.372 55.858 56.100 0.216 0.000 1.105 323 R CB 0.263 30.663 30.300 0.168 0.000 0.989 323 R HN 0.635 nan 8.270 nan 0.000 0.447 324 D N 1.634 122.150 120.400 0.194 0.000 2.449 324 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 324 D C -0.698 175.714 176.300 0.186 0.000 1.149 324 D CA 0.303 54.424 54.000 0.201 0.000 0.878 324 D CB 0.806 41.709 40.800 0.173 0.000 1.198 324 D HN 0.100 nan 8.370 nan 0.000 0.446 325 V N 2.535 122.571 119.914 0.203 0.000 2.357 325 V HA 0.250 4.370 4.120 -0.000 0.000 0.284 325 V C 0.046 176.232 176.094 0.154 0.000 1.018 325 V CA -0.745 61.644 62.300 0.148 0.000 0.841 325 V CB 1.712 33.608 31.823 0.121 0.000 0.991 325 V HN 0.220 nan 8.190 nan 0.000 0.437 326 V N 4.287 124.268 119.914 0.112 0.000 2.398 326 V HA 0.823 4.943 4.120 -0.000 0.000 0.286 326 V C 0.343 176.476 176.094 0.065 0.000 1.026 326 V CA -0.402 61.963 62.300 0.109 0.000 0.868 326 V CB 1.609 33.483 31.823 0.085 0.000 0.982 326 V HN 0.954 nan 8.190 nan 0.000 0.443 327 A N 3.526 126.395 122.820 0.081 0.000 2.343 327 A HA 0.745 5.065 4.320 -0.000 0.000 0.308 327 A C -0.986 176.610 177.584 0.019 0.000 1.092 327 A CA -0.644 51.416 52.037 0.038 0.000 0.751 327 A CB 0.900 19.935 19.000 0.059 0.000 1.203 327 A HN 0.713 nan 8.150 nan 0.000 0.452 328 D N 1.317 121.683 120.400 -0.057 0.000 2.198 328 D HA 0.578 5.218 4.640 -0.000 0.000 0.245 328 D C -0.350 175.952 176.300 0.003 0.000 1.079 328 D CA 0.215 54.168 54.000 -0.079 0.000 0.854 328 D CB 1.811 42.380 40.800 -0.384 0.000 1.148 328 D HN 0.239 nan 8.370 nan 0.000 0.456 329 V N 1.708 121.653 119.914 0.052 0.000 3.049 329 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 329 V C -0.278 175.697 176.094 -0.197 0.000 1.148 329 V CA -1.090 61.135 62.300 -0.126 0.000 0.990 329 V CB 2.807 34.413 31.823 -0.362 0.000 1.039 329 V HN 0.379 nan 8.190 nan 0.000 0.430 330 R N 1.583 121.903 120.500 -0.300 0.000 2.480 330 R HA 0.635 4.975 4.340 -0.000 0.000 0.306 330 R C -2.092 174.020 176.300 -0.314 0.000 0.958 330 R CA -0.482 55.378 56.100 -0.401 0.000 0.861 330 R CB 1.232 31.278 30.300 -0.423 0.000 1.171 330 R HN 0.540 nan 8.270 nan 0.000 0.445 331 F N 5.135 125.077 119.950 -0.014 0.000 2.388 331 F HA 0.376 4.902 4.527 -0.000 0.000 0.358 331 F C 0.276 176.077 175.800 0.003 0.000 1.122 331 F CA -0.896 57.117 58.000 0.022 0.000 1.056 331 F CB 1.127 40.175 39.000 0.080 0.000 1.155 331 F HN 0.247 nan 8.300 nan 0.000 0.461 332 L N 5.992 127.327 121.223 0.187 0.000 2.439 332 L HA 0.315 4.654 4.340 -0.000 0.000 0.269 332 L C -1.794 175.158 176.870 0.136 0.000 1.179 332 L CA -1.727 53.167 54.840 0.090 0.000 0.828 332 L CB 0.435 42.553 42.059 0.098 0.000 1.106 332 L HN 0.381 nan 8.230 nan 0.000 0.467 333 P HA 0.181 nan 4.420 nan 0.000 0.276 333 P C -1.331 176.133 177.300 0.273 0.000 1.252 333 P CA -0.682 62.507 63.100 0.148 0.000 0.802 333 P CB 0.807 32.562 31.700 0.092 0.000 1.035 334 K N 0.627 121.178 120.400 0.251 0.000 2.218 334 K HA 0.159 4.479 4.320 -0.000 0.000 0.276 334 K C -0.095 176.690 176.600 0.308 0.000 1.022 334 K CA -0.349 56.094 56.287 0.261 0.000 0.946 334 K CB 0.121 32.709 32.500 0.147 0.000 1.000 334 K HN 0.404 nan 8.250 nan 0.000 0.468 335 Y N 2.283 122.637 120.300 0.090 0.000 2.377 335 Y HA -0.016 4.534 4.550 -0.000 0.000 0.330 335 Y C -0.290 175.477 175.900 -0.222 0.000 1.108 335 Y CA -0.043 57.838 58.100 -0.366 0.000 1.308 335 Y CB 0.588 38.685 38.460 -0.604 0.000 1.216 335 Y HN 0.520 nan 8.280 nan 0.000 0.518 336 E N 5.383 125.110 120.200 -0.788 0.000 2.046 336 E HA 0.396 4.746 4.350 -0.000 0.000 0.279 336 E C 0.412 176.581 176.600 -0.718 0.000 0.989 336 E CA -0.009 56.062 56.400 -0.548 0.000 0.798 336 E CB 0.411 29.922 29.700 -0.315 0.000 1.086 336 E HN 1.057 nan 8.360 nan 0.000 0.399 337 G N 3.866 112.398 108.800 -0.447 0.000 3.070 337 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.474 337 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.474 337 G C -0.125 174.612 174.900 -0.270 0.000 1.537 337 G CA -0.242 44.693 45.100 -0.274 0.000 1.041 337 G HN 0.771 nan 8.290 nan 0.000 0.562 338 N N -2.252 116.417 118.700 -0.051 0.000 2.681 338 N HA -0.113 4.627 4.740 -0.000 0.000 0.265 338 N C -0.678 174.935 175.510 0.171 0.000 1.157 338 N CA 1.353 54.422 53.050 0.032 0.000 0.674 338 N CB -0.970 37.501 38.487 -0.027 0.000 0.887 338 N HN 1.583 nan 8.380 nan 0.000 0.557 339 I N 0.914 121.577 120.570 0.155 0.000 2.571 339 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 339 I C -1.447 174.713 176.117 0.071 0.000 1.134 339 I CA -0.737 60.651 61.300 0.146 0.000 1.052 339 I CB 1.398 39.528 38.000 0.217 0.000 1.237 339 I HN 0.091 nan 8.210 nan 0.000 0.435 340 D N 8.824 129.248 120.400 0.039 0.000 2.344 340 D HA 0.506 5.146 4.640 -0.000 0.000 0.239 340 D C -0.442 175.850 176.300 -0.013 0.000 1.064 340 D CA 0.028 54.034 54.000 0.010 0.000 0.829 340 D CB 2.249 43.052 40.800 0.005 0.000 1.129 340 D HN 0.357 nan 8.370 nan 0.000 0.506 341 I N 1.124 121.673 120.570 -0.034 0.000 2.406 341 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 341 I C 0.642 176.705 176.117 -0.090 0.000 0.999 341 I CA -0.739 60.519 61.300 -0.071 0.000 1.124 341 I CB 2.192 40.136 38.000 -0.094 0.000 1.289 341 I HN 0.244 nan 8.210 nan 0.000 0.441 342 G N 6.626 115.362 108.800 -0.107 0.000 2.495 342 G HA2 0.781 4.741 3.960 -0.000 0.000 0.318 342 G HA3 0.781 4.741 3.960 -0.000 0.000 0.318 342 G C -1.226 173.561 174.900 -0.188 0.000 1.257 342 G CA -0.513 44.519 45.100 -0.114 0.000 0.962 342 G HN 0.430 nan 8.290 nan 0.000 0.483 343 L N 1.495 122.590 121.223 -0.213 0.000 2.372 343 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 343 L C -0.292 176.509 176.870 -0.116 0.000 0.988 343 L CA -0.709 53.925 54.840 -0.345 0.000 0.833 343 L CB 2.176 43.864 42.059 -0.619 0.000 1.236 343 L HN 0.480 nan 8.230 nan 0.000 0.410 344 K N 2.964 123.358 120.400 -0.009 0.000 2.656 344 K HA 0.564 4.884 4.320 -0.000 0.000 0.253 344 K C 0.286 176.965 176.600 0.132 0.000 1.002 344 K CA 0.284 56.613 56.287 0.070 0.000 0.880 344 K CB 1.694 34.212 32.500 0.031 0.000 1.232 344 K HN 0.680 nan 8.250 nan 0.000 0.456 345 G N 4.154 113.047 108.800 0.155 0.000 2.595 345 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.297 345 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.297 345 G C 0.234 175.215 174.900 0.135 0.000 1.181 345 G CA 0.415 45.583 45.100 0.113 0.000 0.963 345 G HN 0.599 nan 8.290 nan 0.000 0.541 346 K N -0.140 120.314 120.400 0.091 0.000 2.413 346 K HA 0.486 4.806 4.320 -0.000 0.000 0.204 346 K C -0.048 176.648 176.600 0.160 0.000 1.041 346 K CA 0.034 56.342 56.287 0.035 0.000 1.082 346 K CB 1.634 34.113 32.500 -0.035 0.000 0.871 346 K HN 0.258 nan 8.250 nan 0.000 0.535 347 V N 2.298 122.326 119.914 0.190 0.000 2.427 347 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 347 V C -0.438 175.707 176.094 0.086 0.000 1.034 347 V CA -0.822 61.553 62.300 0.125 0.000 0.893 347 V CB 1.748 33.606 31.823 0.058 0.000 0.982 347 V HN 0.169 nan 8.190 nan 0.000 0.452 348 L N 4.680 125.927 121.223 0.039 0.000 2.305 348 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 348 L C -0.201 176.634 176.870 -0.059 0.000 1.013 348 L CA 0.126 54.915 54.840 -0.086 0.000 0.819 348 L CB 1.677 43.681 42.059 -0.091 0.000 1.227 348 L HN 0.689 nan 8.230 nan 0.000 0.417 349 T N 6.110 120.618 114.554 -0.077 0.000 2.797 349 T HA 0.588 4.938 4.350 -0.000 0.000 0.279 349 T C -0.308 174.362 174.700 -0.051 0.000 0.991 349 T CA -0.216 61.855 62.100 -0.047 0.000 0.979 349 T CB 1.194 70.041 68.868 -0.034 0.000 0.943 349 T HN 0.367 nan 8.240 nan 0.000 0.444 350 I N 2.215 122.766 120.570 -0.031 0.000 2.465 350 I HA 0.732 4.902 4.170 -0.000 0.000 0.291 350 I C 0.571 176.687 176.117 -0.002 0.000 1.014 350 I CA -0.630 60.657 61.300 -0.022 0.000 1.093 350 I CB 2.069 40.057 38.000 -0.020 0.000 1.267 350 I HN 0.766 nan 8.210 nan 0.000 0.431 351 G N 2.088 110.892 108.800 0.006 0.000 2.727 351 G HA2 0.573 4.533 3.960 -0.000 0.000 0.289 351 G HA3 0.573 4.533 3.960 -0.000 0.000 0.289 351 G C 0.262 175.180 174.900 0.030 0.000 1.418 351 G CA -0.189 44.920 45.100 0.015 0.000 0.818 351 G HN 0.959 nan 8.290 nan 0.000 0.486 352 G N -1.837 106.981 108.800 0.030 0.000 2.217 352 G HA2 0.272 4.232 3.960 -0.000 0.000 0.246 352 G HA3 0.272 4.232 3.960 -0.000 0.000 0.246 352 G C 0.518 175.453 174.900 0.059 0.000 0.990 352 G CA 1.096 46.220 45.100 0.039 0.000 0.627 352 G HN 2.140 nan 8.290 nan 0.000 0.522 353 A N -0.151 122.707 122.820 0.063 0.000 2.423 353 A HA 0.696 5.015 4.320 -0.000 0.000 0.304 353 A C -0.281 177.330 177.584 0.045 0.000 1.104 353 A CA -0.234 51.848 52.037 0.074 0.000 0.757 353 A CB 1.040 20.077 19.000 0.061 0.000 1.313 353 A HN 0.165 nan 8.150 nan 0.000 0.423 354 D N 0.802 121.228 120.400 0.044 0.000 2.400 354 D HA 0.267 4.907 4.640 -0.000 0.000 0.238 354 D C 1.382 177.706 176.300 0.041 0.000 1.157 354 D CA 0.810 54.834 54.000 0.040 0.000 0.889 354 D CB 1.120 41.948 40.800 0.046 0.000 1.199 354 D HN 0.590 nan 8.370 nan 0.000 0.436 355 A N 1.816 124.659 122.820 0.038 0.000 2.015 355 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 355 A C 1.919 179.532 177.584 0.049 0.000 1.163 355 A CA 1.401 53.462 52.037 0.039 0.000 0.646 355 A CB -0.247 18.771 19.000 0.031 0.000 0.806 355 A HN 0.548 nan 8.150 nan 0.000 0.448 356 E N -0.022 120.210 120.200 0.054 0.000 2.047 356 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 356 E C 1.980 178.634 176.600 0.090 0.000 0.987 356 E CA 2.008 58.447 56.400 0.066 0.000 0.799 356 E CB -0.718 29.021 29.700 0.066 0.000 0.752 356 E HN 0.456 nan 8.360 nan 0.000 0.449 357 T N 0.769 115.377 114.554 0.090 0.000 2.778 357 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 357 T C 1.426 176.208 174.700 0.138 0.000 1.050 357 T CA 1.325 63.479 62.100 0.090 0.000 1.137 357 T CB -0.170 68.666 68.868 -0.054 0.000 0.860 357 T HN 0.150 nan 8.240 nan 0.000 0.468 358 L N 0.201 121.496 121.223 0.120 0.000 2.629 358 L HA 0.369 4.709 4.340 -0.000 0.000 0.230 358 L C 0.815 177.747 176.870 0.103 0.000 1.151 358 L CA -0.334 54.592 54.840 0.144 0.000 0.924 358 L CB -0.274 41.841 42.059 0.093 0.000 1.137 358 L HN 0.304 nan 8.230 nan 0.000 0.457 359 M N 1.126 120.784 119.600 0.098 0.000 2.217 359 M HA 0.010 4.490 4.480 -0.000 0.000 0.352 359 M C -0.069 176.274 176.300 0.072 0.000 1.376 359 M CA 0.700 56.042 55.300 0.071 0.000 1.107 359 M CB 0.187 32.825 32.600 0.063 0.000 1.723 359 M HN 0.134 nan 8.290 nan 0.000 0.461 360 D N 1.659 122.088 120.400 0.049 0.000 3.041 360 D HA -0.158 4.482 4.640 -0.000 0.000 0.220 360 D C -0.182 176.139 176.300 0.036 0.000 1.157 360 D CA 1.093 55.116 54.000 0.039 0.000 0.876 360 D CB -1.631 39.195 40.800 0.043 0.000 1.107 360 D HN 0.757 nan 8.370 nan 0.000 0.422 361 A N -0.218 122.623 122.820 0.035 0.000 2.346 361 A HA 0.718 5.038 4.320 -0.000 0.000 0.252 361 A C 0.614 178.169 177.584 -0.048 0.000 1.089 361 A CA 0.681 52.713 52.037 -0.010 0.000 0.797 361 A CB 0.920 19.911 19.000 -0.015 0.000 1.047 361 A HN 0.701 nan 8.150 nan 0.000 0.494 362 A N -0.504 122.256 122.820 -0.100 0.000 2.594 362 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 362 A C -0.523 176.993 177.584 -0.113 0.000 1.105 362 A CA 0.121 52.112 52.037 -0.077 0.000 0.694 362 A CB 1.060 20.033 19.000 -0.045 0.000 1.291 362 A HN 2.343 nan 8.150 nan 0.000 0.410 363 V N -1.922 117.948 119.914 -0.074 0.000 3.159 363 V HA 0.910 5.030 4.120 -0.000 0.000 0.308 363 V C -1.679 174.402 176.094 -0.021 0.000 1.190 363 V CA -0.888 61.367 62.300 -0.076 0.000 1.037 363 V CB 2.201 33.970 31.823 -0.091 0.000 1.060 363 V HN 0.749 nan 8.190 nan 0.000 0.437 364 D N 0.487 120.884 120.400 -0.006 0.000 2.738 364 D HA 0.786 5.426 4.640 -0.000 0.000 0.237 364 D C -1.213 175.099 176.300 0.021 0.000 1.123 364 D CA -0.129 53.913 54.000 0.069 0.000 0.856 364 D CB 2.354 43.250 40.800 0.161 0.000 1.552 364 D HN 0.656 nan 8.370 nan 0.000 0.480 365 V N 2.192 122.147 119.914 0.067 0.000 2.686 365 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 365 V C -0.986 175.189 176.094 0.135 0.000 1.065 365 V CA -0.908 61.371 62.300 -0.035 0.000 0.894 365 V CB 1.399 33.228 31.823 0.011 0.000 1.004 365 V HN 0.506 nan 8.190 nan 0.000 0.424 366 F N 1.948 122.011 119.950 0.188 0.000 2.628 366 F HA 0.950 5.477 4.527 -0.000 0.000 0.309 366 F C -0.203 175.751 175.800 0.257 0.000 1.108 366 F CA -1.364 56.768 58.000 0.219 0.000 0.971 366 F CB 1.088 40.159 39.000 0.119 0.000 1.279 366 F HN 0.635 nan 8.300 nan 0.000 0.441 367 A N 1.715 124.808 122.820 0.456 0.000 2.327 367 A HA 0.445 4.765 4.320 -0.000 0.000 0.283 367 A C -0.400 177.326 177.584 0.237 0.000 1.127 367 A CA -0.476 51.658 52.037 0.162 0.000 0.810 367 A CB 0.178 19.124 19.000 -0.090 0.000 1.066 367 A HN 0.919 nan 8.150 nan 0.000 0.492 368 D N 1.218 121.711 120.400 0.154 0.000 2.752 368 D HA 0.230 4.870 4.640 -0.000 0.000 0.225 368 D C 1.546 177.903 176.300 0.094 0.000 1.104 368 D CA 2.385 56.473 54.000 0.146 0.000 0.832 368 D CB 0.118 40.958 40.800 0.067 0.000 1.161 368 D HN 1.280 nan 8.370 nan 0.000 0.505 369 G N 2.697 111.539 108.800 0.070 0.000 2.196 369 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.268 369 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.268 369 G C 0.312 175.221 174.900 0.014 0.000 0.975 369 G CA 0.800 45.910 45.100 0.016 0.000 0.648 369 G HN 0.618 nan 8.290 nan 0.000 0.538 370 Q N 0.065 119.898 119.800 0.055 0.000 2.248 370 Q HA 0.528 4.868 4.340 -0.000 0.000 0.263 370 Q C -2.325 173.709 176.000 0.056 0.000 1.007 370 Q CA -2.030 53.810 55.803 0.061 0.000 0.877 370 Q CB 1.221 30.016 28.738 0.095 0.000 1.315 370 Q HN 0.156 nan 8.270 nan 0.000 0.454 371 P HA -0.027 nan 4.420 nan 0.000 0.268 371 P C -1.116 176.247 177.300 0.105 0.000 1.208 371 P CA -0.026 63.097 63.100 0.038 0.000 0.777 371 P CB 0.463 32.182 31.700 0.032 0.000 0.875 372 K N 1.546 122.008 120.400 0.104 0.000 2.447 372 K HA -0.021 4.299 4.320 -0.000 0.000 0.281 372 K C 1.011 177.704 176.600 0.155 0.000 1.031 372 K CA -0.214 56.192 56.287 0.198 0.000 1.019 372 K CB 0.136 32.739 32.500 0.172 0.000 0.918 372 K HN 0.339 nan 8.250 nan 0.000 0.476 373 L N 4.426 125.762 121.223 0.189 0.000 2.095 373 L HA -0.002 4.338 4.340 -0.000 0.000 0.204 373 L C 0.129 177.028 176.870 0.048 0.000 1.080 373 L CA 1.441 56.344 54.840 0.104 0.000 0.759 373 L CB 0.606 42.738 42.059 0.121 0.000 0.914 373 L HN 0.326 nan 8.230 nan 0.000 0.439 374 V N 0.567 120.534 119.914 0.089 0.000 2.531 374 V HA 0.614 4.734 4.120 -0.000 0.000 0.301 374 V C -0.605 175.538 176.094 0.081 0.000 1.034 374 V CA -0.060 62.279 62.300 0.065 0.000 0.865 374 V CB 1.550 33.430 31.823 0.094 0.000 0.995 374 V HN 0.420 nan 8.190 nan 0.000 0.424 375 S N 1.849 117.581 115.700 0.054 0.000 2.546 375 S HA 0.586 5.056 4.470 -0.000 0.000 0.274 375 S C -0.795 173.822 174.600 0.029 0.000 1.121 375 S CA -0.787 57.446 58.200 0.054 0.000 0.887 375 S CB 1.897 65.130 63.200 0.055 0.000 1.094 375 S HN 0.740 nan 8.310 nan 0.000 0.474 376 D N 0.211 120.625 120.400 0.023 0.000 2.697 376 D HA -0.162 4.477 4.640 -0.000 0.000 0.235 376 D C -0.260 176.043 176.300 0.005 0.000 1.167 376 D CA 1.259 55.265 54.000 0.009 0.000 0.656 376 D CB -0.804 40.001 40.800 0.009 0.000 1.025 376 D HN 0.688 nan 8.370 nan 0.000 0.419 377 Q N 0.003 119.805 119.800 0.003 0.000 2.368 377 Q HA 0.583 4.923 4.340 -0.000 0.000 0.256 377 Q C -0.675 175.319 176.000 -0.009 0.000 0.980 377 Q CA -0.559 55.244 55.803 0.001 0.000 0.887 377 Q CB 1.216 29.960 28.738 0.010 0.000 1.221 377 Q HN 0.278 nan 8.270 nan 0.000 0.458 378 A N 3.378 126.194 122.820 -0.007 0.000 2.425 378 A HA 0.582 4.902 4.320 -0.000 0.000 0.249 378 A C -0.258 177.320 177.584 -0.010 0.000 1.084 378 A CA 0.233 52.265 52.037 -0.009 0.000 0.781 378 A CB 0.198 19.198 19.000 -0.002 0.000 1.019 378 A HN 0.999 nan 8.150 nan 0.000 0.490 379 V N -0.504 119.401 119.914 -0.015 0.000 3.202 379 V HA 0.975 5.095 4.120 -0.000 0.000 0.306 379 V C -0.278 175.814 176.094 -0.004 0.000 1.283 379 V CA 0.004 62.296 62.300 -0.013 0.000 1.065 379 V CB 1.514 33.319 31.823 -0.030 0.000 1.079 379 V HN 1.701 nan 8.190 nan 0.000 0.448 380 S N 0.740 116.440 115.700 0.000 0.000 2.671 380 S HA 0.762 5.232 4.470 -0.000 0.000 0.277 380 S C -0.898 173.708 174.600 0.011 0.000 1.165 380 S CA -0.744 57.463 58.200 0.012 0.000 0.822 380 S CB 1.426 64.635 63.200 0.015 0.000 1.150 380 S HN 1.829 nan 8.310 nan 0.000 0.479 381 L N 1.914 123.148 121.223 0.019 0.000 2.514 381 L HA 0.522 4.862 4.340 -0.000 0.000 0.280 381 L C 0.901 177.777 176.870 0.010 0.000 1.223 381 L CA 2.648 57.498 54.840 0.017 0.000 0.864 381 L CB -0.507 41.566 42.059 0.023 0.000 1.118 381 L HN 1.593 nan 8.230 nan 0.000 0.494 382 G N 3.653 112.456 108.800 0.005 0.000 2.482 382 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 382 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 382 G C -0.812 174.086 174.900 -0.003 0.000 1.271 382 G CA -0.136 44.965 45.100 0.002 0.000 0.944 382 G HN 0.834 nan 8.290 nan 0.000 0.568 383 Q N 0.850 120.649 119.800 -0.001 0.000 2.259 383 Q HA 0.465 4.804 4.340 -0.000 0.000 0.249 383 Q C -0.537 175.466 176.000 0.004 0.000 0.914 383 Q CA -0.348 55.455 55.803 -0.000 0.000 0.904 383 Q CB 0.928 29.669 28.738 0.004 0.000 1.213 383 Q HN 0.470 nan 8.270 nan 0.000 0.428 384 N N 1.743 120.447 118.700 0.007 0.000 2.531 384 N HA 0.184 4.924 4.740 -0.000 0.000 0.268 384 N C -1.185 174.344 175.510 0.032 0.000 1.023 384 N CA -0.206 52.852 53.050 0.014 0.000 0.896 384 N CB 2.015 40.507 38.487 0.008 0.000 1.233 384 N HN 0.238 nan 8.380 nan 0.000 0.512 385 V N 4.166 124.095 119.914 0.026 0.000 2.397 385 V HA 0.189 4.309 4.120 -0.000 0.000 0.262 385 V C 0.938 177.046 176.094 0.023 0.000 1.047 385 V CA -0.031 62.286 62.300 0.028 0.000 1.003 385 V CB -0.174 31.657 31.823 0.014 0.000 1.037 385 V HN 0.421 nan 8.190 nan 0.000 0.480 386 L N 3.274 124.518 121.223 0.034 0.000 2.544 386 L HA 0.423 4.763 4.340 -0.000 0.000 0.256 386 L C 1.615 178.455 176.870 -0.051 0.000 1.097 386 L CA -0.161 54.681 54.840 0.003 0.000 0.812 386 L CB 0.943 43.024 42.059 0.036 0.000 1.440 386 L HN 0.567 nan 8.230 nan 0.000 0.496 387 S N -0.835 114.817 115.700 -0.079 0.000 2.456 387 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 387 S C 0.625 175.133 174.600 -0.153 0.000 1.035 387 S CA 0.304 58.449 58.200 -0.091 0.000 0.940 387 S CB 0.122 63.283 63.200 -0.066 0.000 0.799 387 S HN 0.610 nan 8.310 nan 0.000 0.508 388 A N 1.370 124.039 122.820 -0.251 0.000 2.304 388 A HA 0.504 4.823 4.320 -0.000 0.000 0.271 388 A C -0.630 176.619 177.584 -0.559 0.000 1.091 388 A CA -0.501 51.311 52.037 -0.376 0.000 0.812 388 A CB 0.257 18.991 19.000 -0.443 0.000 1.056 388 A HN 0.498 nan 8.150 nan 0.000 0.489 389 D N 0.630 120.758 120.400 -0.454 0.000 2.233 389 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 389 D C -1.343 174.695 176.300 -0.436 0.000 1.074 389 D CA 0.281 54.060 54.000 -0.367 0.000 0.838 389 D CB 1.107 41.820 40.800 -0.145 0.000 1.124 389 D HN 0.295 nan 8.370 nan 0.000 0.475 390 F N 1.350 121.260 119.950 -0.067 0.000 2.375 390 F HA 0.103 4.630 4.527 -0.000 0.000 0.362 390 F C 1.390 177.255 175.800 0.109 0.000 1.129 390 F CA -0.914 57.036 58.000 -0.083 0.000 1.154 390 F CB 0.662 39.536 39.000 -0.210 0.000 1.205 390 F HN 0.037 nan 8.300 nan 0.000 0.513 391 T N 2.907 117.676 114.554 0.359 0.000 2.765 391 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 391 T C -2.442 172.399 174.700 0.235 0.000 0.946 391 T CA -1.719 60.524 62.100 0.238 0.000 1.185 391 T CB 0.093 69.067 68.868 0.177 0.000 0.887 391 T HN 0.174 nan 8.240 nan 0.000 0.532 392 P HA 0.191 nan 4.420 nan 0.000 0.266 392 P C 1.329 178.679 177.300 0.082 0.000 1.186 392 P CA 1.369 64.540 63.100 0.118 0.000 0.767 392 P CB 0.018 31.764 31.700 0.078 0.000 0.820 393 G N 1.367 110.203 108.800 0.060 0.000 2.363 393 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.238 393 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.238 393 G C 0.374 175.265 174.900 -0.016 0.000 1.062 393 G CA 0.304 45.416 45.100 0.020 0.000 0.629 393 G HN 0.642 nan 8.290 nan 0.000 0.514 394 T N 1.834 116.369 114.554 -0.032 0.000 2.870 394 T HA 0.433 4.783 4.350 -0.000 0.000 0.300 394 T C 0.173 174.701 174.700 -0.287 0.000 0.989 394 T CA 0.411 62.380 62.100 -0.218 0.000 1.139 394 T CB 1.528 70.162 68.868 -0.390 0.000 0.920 394 T HN 0.442 nan 8.240 nan 0.000 0.537 395 E N 3.069 123.104 120.200 -0.275 0.000 2.130 395 E HA 0.244 4.594 4.350 -0.000 0.000 0.284 395 E C -1.119 175.329 176.600 -0.253 0.000 1.018 395 E CA -0.487 55.813 56.400 -0.167 0.000 0.817 395 E CB 0.446 30.093 29.700 -0.089 0.000 1.078 395 E HN 0.559 nan 8.360 nan 0.000 0.396 396 Y N 1.584 121.852 120.300 -0.054 0.000 2.528 396 Y HA 0.298 4.848 4.550 -0.000 0.000 0.335 396 Y C 0.437 176.214 175.900 -0.204 0.000 1.093 396 Y CA -0.847 57.195 58.100 -0.097 0.000 1.134 396 Y CB 2.071 40.484 38.460 -0.079 0.000 1.253 396 Y HN 0.287 nan 8.280 nan 0.000 0.478 397 T N 2.487 116.911 114.554 -0.217 0.000 2.767 397 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 397 T C -0.777 173.602 174.700 -0.535 0.000 0.973 397 T CA -0.597 61.243 62.100 -0.435 0.000 0.996 397 T CB 0.524 68.960 68.868 -0.719 0.000 0.927 397 T HN 0.297 nan 8.240 nan 0.000 0.456 398 V N 3.934 123.660 119.914 -0.313 0.000 2.347 398 V HA 0.378 4.498 4.120 -0.000 0.000 0.280 398 V C 0.225 176.202 176.094 -0.195 0.000 1.021 398 V CA -0.771 61.374 62.300 -0.257 0.000 0.847 398 V CB 1.363 33.064 31.823 -0.204 0.000 0.990 398 V HN 0.847 nan 8.190 nan 0.000 0.444 399 E N 4.236 124.340 120.200 -0.161 0.000 2.113 399 E HA 0.509 4.859 4.350 -0.000 0.000 0.273 399 E C -1.362 175.155 176.600 -0.139 0.000 0.924 399 E CA -0.487 55.858 56.400 -0.091 0.000 0.764 399 E CB 1.749 31.459 29.700 0.017 0.000 1.104 399 E HN 0.510 nan 8.360 nan 0.000 0.406 400 V N 5.736 125.517 119.914 -0.221 0.000 2.383 400 V HA 0.372 4.491 4.120 -0.000 0.000 0.275 400 V C 0.153 175.911 176.094 -0.559 0.000 1.036 400 V CA -0.563 61.489 62.300 -0.414 0.000 0.889 400 V CB 1.157 32.644 31.823 -0.561 0.000 0.985 400 V HN 0.638 nan 8.190 nan 0.000 0.459 401 R N 4.282 124.512 120.500 -0.450 0.000 2.295 401 R HA 0.575 4.915 4.340 -0.000 0.000 0.324 401 R C -1.114 174.968 176.300 -0.364 0.000 0.968 401 R CA -0.251 55.657 56.100 -0.320 0.000 0.837 401 R CB 1.311 31.541 30.300 -0.117 0.000 1.133 401 R HN 0.549 nan 8.270 nan 0.000 0.450 402 F N 1.109 121.079 119.950 0.033 0.000 2.403 402 F HA 0.264 4.791 4.527 -0.000 0.000 0.326 402 F C 1.824 177.662 175.800 0.063 0.000 1.081 402 F CA -0.664 57.367 58.000 0.053 0.000 1.041 402 F CB 1.195 40.273 39.000 0.129 0.000 1.234 402 F HN 0.383 nan 8.300 nan 0.000 0.503 403 K N 0.234 120.796 120.400 0.269 0.000 2.103 403 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 403 K C 0.731 177.384 176.600 0.089 0.000 1.052 403 K CA 1.355 57.726 56.287 0.140 0.000 0.945 403 K CB 0.190 32.754 32.500 0.107 0.000 0.722 403 K HN 0.564 nan 8.250 nan 0.000 0.443 404 E N -0.635 119.602 120.200 0.061 0.000 2.603 404 E HA 0.147 4.497 4.350 -0.000 0.000 0.211 404 E C -0.726 175.559 176.600 -0.524 0.000 0.995 404 E CA 0.026 56.289 56.400 -0.228 0.000 0.990 404 E CB 0.480 29.951 29.700 -0.381 0.000 1.036 404 E HN 0.089 nan 8.360 nan 0.000 0.475 405 F N -0.215 119.821 119.950 0.144 0.000 2.626 405 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 405 F C 1.053 177.012 175.800 0.264 0.000 1.088 405 F CA -1.303 56.790 58.000 0.155 0.000 0.949 405 F CB 1.189 40.200 39.000 0.019 0.000 1.322 405 F HN -0.173 nan 8.300 nan 0.000 0.461 406 G N 0.611 109.673 108.800 0.437 0.000 2.491 406 G HA2 0.380 4.340 3.960 -0.000 0.000 0.238 406 G HA3 0.380 4.340 3.960 -0.000 0.000 0.238 406 G C -0.158 174.976 174.900 0.390 0.000 1.277 406 G CA -0.356 44.940 45.100 0.328 0.000 0.851 406 G HN 0.761 nan 8.290 nan 0.000 0.573 407 S N -0.752 115.090 115.700 0.237 0.000 2.579 407 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 407 S C 0.198 174.886 174.600 0.148 0.000 1.345 407 S CA -0.071 58.206 58.200 0.129 0.000 1.031 407 S CB 1.375 64.596 63.200 0.034 0.000 0.892 407 S HN 1.513 nan 8.310 nan 0.000 0.529 408 V N -0.147 119.813 119.914 0.076 0.000 2.823 408 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 408 V C -0.588 175.516 176.094 0.016 0.000 1.072 408 V CA -1.361 61.002 62.300 0.105 0.000 0.937 408 V CB 1.373 33.321 31.823 0.209 0.000 1.013 408 V HN 1.191 nan 8.190 nan 0.000 0.430 409 R N 2.878 123.396 120.500 0.030 0.000 2.561 409 R HA 0.969 5.309 4.340 -0.000 0.000 0.297 409 R C -0.715 175.581 176.300 -0.007 0.000 0.969 409 R CA -0.440 55.656 56.100 -0.006 0.000 0.879 409 R CB 2.166 32.479 30.300 0.023 0.000 1.178 409 R HN 1.249 nan 8.270 nan 0.000 0.445 410 A N 2.502 125.296 122.820 -0.043 0.000 2.469 410 A HA 0.620 4.940 4.320 -0.000 0.000 0.299 410 A C -1.139 176.407 177.584 -0.062 0.000 1.098 410 A CA -1.124 50.893 52.037 -0.035 0.000 0.737 410 A CB 1.556 20.542 19.000 -0.024 0.000 1.312 410 A HN 0.554 nan 8.150 nan 0.000 0.414 411 K N 0.920 121.295 120.400 -0.041 0.000 2.234 411 K HA 0.563 4.882 4.320 -0.000 0.000 0.282 411 K C -0.978 175.597 176.600 -0.041 0.000 1.039 411 K CA -0.179 56.082 56.287 -0.043 0.000 0.928 411 K CB 1.349 33.835 32.500 -0.023 0.000 1.039 411 K HN 0.418 nan 8.250 nan 0.000 0.470 412 V N 2.656 122.547 119.914 -0.038 0.000 2.638 412 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 412 V C -0.396 175.707 176.094 0.015 0.000 1.052 412 V CA -1.116 61.164 62.300 -0.034 0.000 0.885 412 V CB 2.252 34.023 31.823 -0.087 0.000 0.999 412 V HN 0.385 nan 8.190 nan 0.000 0.424 413 V N 3.828 123.747 119.914 0.008 0.000 2.370 413 V HA 0.725 4.845 4.120 -0.000 0.000 0.279 413 V C 0.775 176.899 176.094 0.049 0.000 1.029 413 V CA -0.254 62.067 62.300 0.035 0.000 0.870 413 V CB 1.330 33.158 31.823 0.009 0.000 0.984 413 V HN 1.072 nan 8.190 nan 0.000 0.451 414 A N 0.000 122.894 122.820 0.124 0.000 2.254 414 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 414 A CA 0.000 52.101 52.037 0.106 0.000 0.836 414 A CB 0.000 19.148 19.000 0.247 0.000 0.831 414 A HN 0.000 nan 8.150 nan 0.000 0.486