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 1qj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNX XXXXXXXXLP ENLFAPAPQS RMXGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGKALTGGT MTLSATLTTR EVAETISNGX DATA SEQUENCE XGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 T N -3.433 111.119 114.554 -0.002 0.000 2.905 2 T HA 0.481 4.864 4.350 0.056 0.000 0.283 2 T C 0.783 175.489 174.700 0.010 0.000 1.031 2 T CA 0.119 62.219 62.100 0.001 0.000 1.002 2 T CB 1.587 70.454 68.868 -0.002 0.000 1.200 2 T HN 0.823 nan 8.240 nan 0.000 0.560 3 T N -1.442 113.119 114.554 0.011 0.000 2.904 3 T HA -0.107 4.277 4.350 0.056 0.000 0.267 3 T C 1.442 176.162 174.700 0.033 0.000 1.059 3 T CA 1.960 64.070 62.100 0.016 0.000 1.137 3 T CB -0.865 68.009 68.868 0.010 0.000 0.879 3 T HN 0.751 nan 8.240 nan 0.000 0.467 4 D N 0.626 121.048 120.400 0.036 0.000 2.183 4 D HA -0.093 4.581 4.640 0.056 0.000 0.203 4 D C 1.736 178.093 176.300 0.095 0.000 0.969 4 D CA 1.026 55.064 54.000 0.063 0.000 0.842 4 D CB -0.346 40.481 40.800 0.046 0.000 0.957 4 D HN 0.323 nan 8.370 nan 0.000 0.484 5 D N 0.179 120.614 120.400 0.059 0.000 2.104 5 D HA -0.129 4.545 4.640 0.056 0.000 0.194 5 D C 2.232 178.612 176.300 0.133 0.000 0.994 5 D CA 0.829 54.874 54.000 0.076 0.000 0.830 5 D CB -0.263 40.553 40.800 0.027 0.000 0.959 5 D HN 0.342 nan 8.370 nan 0.000 0.452 6 L N 0.549 121.820 121.223 0.081 0.000 2.141 6 L HA -0.079 4.295 4.340 0.056 0.000 0.209 6 L C 2.513 179.425 176.870 0.070 0.000 1.094 6 L CA 0.813 55.690 54.840 0.062 0.000 0.763 6 L CB -0.437 41.629 42.059 0.012 0.000 0.908 6 L HN -0.039 nan 8.230 nan 0.000 0.437 7 A N -0.029 122.842 122.820 0.085 0.000 1.930 7 A HA -0.232 4.121 4.320 0.056 0.000 0.217 7 A C 2.159 179.804 177.584 0.102 0.000 1.175 7 A CA 1.214 53.293 52.037 0.069 0.000 0.627 7 A CB -0.665 18.378 19.000 0.071 0.000 0.815 7 A HN 0.369 nan 8.150 nan 0.000 0.443 8 F N 1.105 121.091 119.950 0.060 0.000 2.113 8 F HA -0.171 4.390 4.527 0.055 0.000 0.297 8 F C 2.137 178.008 175.800 0.119 0.000 1.103 8 F CA 2.059 60.138 58.000 0.131 0.000 1.248 8 F CB -0.142 38.927 39.000 0.115 0.000 0.999 8 F HN 0.415 nan 8.300 nan 0.000 0.475 9 D N 0.006 120.557 120.400 0.250 0.000 2.106 9 D HA -0.317 4.356 4.640 0.056 0.000 0.191 9 D C 2.093 178.423 176.300 0.050 0.000 0.997 9 D CA 1.915 56.021 54.000 0.177 0.000 0.834 9 D CB -0.453 40.469 40.800 0.203 0.000 0.956 9 D HN 0.519 nan 8.370 nan 0.000 0.448 10 Q N -0.064 119.738 119.800 0.003 0.000 2.124 10 Q HA -0.205 4.168 4.340 0.056 0.000 0.202 10 Q C 2.321 178.238 176.000 -0.137 0.000 0.977 10 Q CA 1.495 57.269 55.803 -0.048 0.000 0.850 10 Q CB 0.038 28.744 28.738 -0.053 0.000 0.901 10 Q HN 0.111 nan 8.270 nan 0.000 0.429 11 R N -1.378 118.966 120.500 -0.261 0.000 2.112 11 R HA -0.041 4.332 4.340 0.056 0.000 0.216 11 R C 1.592 177.431 176.300 -0.768 0.000 1.080 11 R CA 1.412 57.217 56.100 -0.492 0.000 0.996 11 R CB 0.123 30.096 30.300 -0.546 0.000 0.902 11 R HN 0.344 nan 8.270 nan 0.000 0.449 12 H N -1.021 117.788 119.070 -0.435 0.000 2.729 12 H HA 0.277 4.866 4.556 0.055 0.000 0.263 12 H C -0.012 175.175 175.328 -0.236 0.000 0.961 12 H CA 0.225 56.006 56.048 -0.445 0.000 1.217 12 H CB 0.777 29.953 29.762 -0.977 0.000 1.447 12 H HN 0.102 nan 8.280 nan 0.000 0.496 13 I N 2.331 122.861 120.570 -0.066 0.000 2.312 13 I HA 0.110 4.314 4.170 0.056 0.000 0.290 13 I C -0.467 175.634 176.117 -0.026 0.000 1.008 13 I CA -0.769 60.512 61.300 -0.032 0.000 1.226 13 I CB 1.686 39.676 38.000 -0.018 0.000 1.371 13 I HN -0.211 nan 8.210 nan 0.000 0.468 14 L N 7.160 128.351 121.223 -0.052 0.000 2.367 14 L HA 0.207 4.581 4.340 0.056 0.000 0.275 14 L C 0.536 177.356 176.870 -0.083 0.000 1.129 14 L CA 0.482 55.312 54.840 -0.017 0.000 0.839 14 L CB -0.114 41.932 42.059 -0.021 0.000 1.133 14 L HN 0.498 nan 8.230 nan 0.000 0.453 15 H N 3.056 122.136 119.070 0.017 0.000 2.570 15 H HA 0.413 5.002 4.556 0.055 0.000 0.342 15 H C -2.017 173.328 175.328 0.028 0.000 1.245 15 H CA -1.774 54.299 56.048 0.041 0.000 1.318 15 H CB 0.987 30.789 29.762 0.068 0.000 1.694 15 H HN 0.385 nan 8.280 nan 0.000 0.592 16 P HA -0.011 nan 4.420 nan 0.000 0.271 16 P C -0.807 176.566 177.300 0.121 0.000 1.216 16 P CA -0.046 63.053 63.100 -0.002 0.000 0.776 16 P CB -0.043 31.748 31.700 0.153 0.000 0.881 17 Y N -1.243 119.120 120.300 0.103 0.000 2.973 17 Y HA -0.209 4.375 4.550 0.055 0.000 0.210 17 Y C 0.881 176.844 175.900 0.104 0.000 1.191 17 Y CA 1.273 59.423 58.100 0.083 0.000 0.991 17 Y CB -2.580 35.916 38.460 0.060 0.000 1.231 17 Y HN 0.468 nan 8.280 nan 0.000 0.504 18 T N -1.911 112.755 114.554 0.186 0.000 2.731 18 T HA 0.652 5.035 4.350 0.056 0.000 0.300 18 T C -0.532 174.228 174.700 0.100 0.000 1.283 18 T CA -0.155 62.034 62.100 0.148 0.000 1.005 18 T CB 1.796 70.753 68.868 0.149 0.000 1.420 18 T HN 0.290 nan 8.240 nan 0.000 0.503 19 S N 1.131 116.877 115.700 0.077 0.000 2.585 19 S HA 0.433 4.937 4.470 0.056 0.000 0.277 19 S C 1.185 175.807 174.600 0.037 0.000 1.241 19 S CA -0.721 57.510 58.200 0.051 0.000 1.041 19 S CB 0.746 63.971 63.200 0.041 0.000 0.987 19 S HN 0.674 nan 8.310 nan 0.000 0.512 20 M N 2.670 122.282 119.600 0.020 0.000 2.476 20 M HA 0.007 4.520 4.480 0.056 0.000 0.262 20 M C 2.003 178.292 176.300 -0.019 0.000 1.111 20 M CA 1.214 56.514 55.300 -0.001 0.000 1.127 20 M CB -0.994 31.599 32.600 -0.012 0.000 1.376 20 M HN 0.953 nan 8.290 nan 0.000 0.465 21 T N -3.180 111.368 114.554 -0.010 0.000 3.051 21 T HA 0.108 4.491 4.350 0.056 0.000 0.255 21 T C 0.784 175.477 174.700 -0.012 0.000 1.085 21 T CA 0.353 62.443 62.100 -0.017 0.000 1.109 21 T CB 0.038 68.900 68.868 -0.009 0.000 0.921 21 T HN 0.122 nan 8.240 nan 0.000 0.488 22 S N 2.815 118.515 115.700 0.000 0.000 2.300 22 S HA 0.422 4.925 4.470 0.056 0.000 0.172 22 S C -2.806 171.801 174.600 0.012 0.000 1.484 22 S CA -1.015 57.188 58.200 0.004 0.000 1.265 22 S CB 1.008 64.216 63.200 0.013 0.000 1.313 22 S HN 0.366 nan 8.310 nan 0.000 0.387 23 P HA 0.153 nan 4.420 nan 0.000 0.270 23 P C -0.339 176.958 177.300 -0.004 0.000 1.227 23 P CA -0.542 62.561 63.100 0.005 0.000 0.788 23 P CB 0.386 32.077 31.700 -0.016 0.000 0.926 24 L N -0.664 120.558 121.223 -0.002 0.000 2.334 24 L HA 0.672 5.045 4.340 0.056 0.000 0.272 24 L C -2.669 174.170 176.870 -0.050 0.000 1.020 24 L CA -2.677 52.162 54.840 -0.000 0.000 0.812 24 L CB -0.023 42.060 42.059 0.040 0.000 1.264 24 L HN 0.170 nan 8.230 nan 0.000 0.439 25 P HA 0.081 nan 4.420 nan 0.000 0.263 25 P C -0.389 176.779 177.300 -0.220 0.000 1.168 25 P CA 0.134 63.124 63.100 -0.184 0.000 0.759 25 P CB 0.445 32.028 31.700 -0.195 0.000 0.782 26 V N 1.679 121.395 119.914 -0.330 0.000 2.715 26 V HA 0.574 4.728 4.120 0.056 0.000 0.310 26 V C -1.195 174.663 176.094 -0.394 0.000 1.054 26 V CA -0.916 61.230 62.300 -0.256 0.000 0.928 26 V CB 1.600 33.244 31.823 -0.299 0.000 1.007 26 V HN 0.272 nan 8.190 nan 0.000 0.437 27 Y N 3.929 124.197 120.300 -0.053 0.000 2.341 27 Y HA 0.665 5.249 4.550 0.056 0.000 0.337 27 Y C -2.056 173.763 175.900 -0.135 0.000 1.014 27 Y CA -2.443 55.611 58.100 -0.077 0.000 1.111 27 Y CB 1.767 40.191 38.460 -0.059 0.000 1.194 27 Y HN 0.561 nan 8.280 nan 0.000 0.462 28 P HA 0.164 nan 4.420 nan 0.000 0.280 28 P C -0.910 176.355 177.300 -0.060 0.000 1.300 28 P CA -0.081 63.000 63.100 -0.031 0.000 0.785 28 P CB 0.966 32.653 31.700 -0.022 0.000 0.874 29 V N 5.018 124.868 119.914 -0.106 0.000 2.370 29 V HA 0.071 4.224 4.120 0.056 0.000 0.279 29 V C 1.711 177.737 176.094 -0.115 0.000 1.029 29 V CA -0.306 61.904 62.300 -0.150 0.000 0.870 29 V CB 1.498 33.173 31.823 -0.247 0.000 0.984 29 V HN 0.473 nan 8.190 nan 0.000 0.451 30 V N 2.074 121.928 119.914 -0.100 0.000 2.992 30 V HA 0.309 4.462 4.120 0.056 0.000 0.250 30 V C 0.658 176.702 176.094 -0.084 0.000 1.090 30 V CA 1.124 63.377 62.300 -0.077 0.000 1.101 30 V CB 0.114 31.902 31.823 -0.058 0.000 0.743 30 V HN 0.885 nan 8.190 nan 0.000 0.468 31 S N -1.127 114.507 115.700 -0.111 0.000 2.636 31 S HA 0.878 5.381 4.470 0.056 0.000 0.266 31 S C -0.740 173.761 174.600 -0.166 0.000 1.147 31 S CA -0.246 57.889 58.200 -0.109 0.000 0.815 31 S CB 1.327 64.485 63.200 -0.071 0.000 1.119 31 S HN 1.656 nan 8.310 nan 0.000 0.470 32 A N 0.399 123.127 122.820 -0.153 0.000 2.539 32 A HA 0.933 5.286 4.320 0.056 0.000 0.296 32 A C -1.237 176.313 177.584 -0.057 0.000 1.073 32 A CA -0.625 51.275 52.037 -0.229 0.000 0.700 32 A CB 1.580 20.266 19.000 -0.524 0.000 1.296 32 A HN 1.246 nan 8.150 nan 0.000 0.405 33 E N 0.794 120.987 120.200 -0.012 0.000 2.381 33 E HA 0.539 4.922 4.350 0.056 0.000 0.286 33 E C 0.383 177.042 176.600 0.099 0.000 0.960 33 E CA -0.532 55.903 56.400 0.060 0.000 0.793 33 E CB 0.925 30.633 29.700 0.013 0.000 1.225 33 E HN 2.241 nan 8.360 nan 0.000 0.420 34 G N 1.861 110.735 108.800 0.123 0.000 2.602 34 G HA2 -0.398 3.595 3.960 0.056 0.000 0.310 34 G HA3 -0.398 3.595 3.960 0.056 0.000 0.310 34 G C 0.545 175.561 174.900 0.193 0.000 1.183 34 G CA 0.480 45.650 45.100 0.117 0.000 0.979 34 G HN 0.926 nan 8.290 nan 0.000 0.545 35 C N 1.776 121.166 119.300 0.149 0.000 2.863 35 C HA 0.574 5.067 4.460 0.056 0.000 0.284 35 C C 0.429 175.501 174.990 0.138 0.000 1.426 35 C CA -0.412 58.718 59.018 0.187 0.000 1.782 35 C CB -0.976 26.838 27.740 0.122 0.000 2.554 35 C HN 0.487 nan 8.230 nan 0.000 0.566 36 E N 0.881 121.123 120.200 0.070 0.000 2.195 36 E HA 0.569 4.952 4.350 0.056 0.000 0.271 36 E C -1.038 175.450 176.600 -0.186 0.000 0.923 36 E CA -0.367 56.010 56.400 -0.039 0.000 0.790 36 E CB 1.748 31.428 29.700 -0.033 0.000 1.155 36 E HN 0.348 nan 8.360 nan 0.000 0.402 37 L N 3.562 124.639 121.223 -0.245 0.000 2.282 37 L HA 0.467 4.841 4.340 0.056 0.000 0.288 37 L C -0.305 176.426 176.870 -0.231 0.000 1.033 37 L CA -0.661 53.967 54.840 -0.354 0.000 0.807 37 L CB 0.711 42.494 42.059 -0.460 0.000 1.209 37 L HN 0.378 nan 8.230 nan 0.000 0.423 38 I N 3.997 124.448 120.570 -0.199 0.000 2.331 38 I HA 0.291 4.494 4.170 0.056 0.000 0.292 38 I C 0.159 176.199 176.117 -0.129 0.000 0.998 38 I CA -0.149 61.071 61.300 -0.133 0.000 1.267 38 I CB 1.152 39.093 38.000 -0.098 0.000 1.386 38 I HN 0.402 nan 8.210 nan 0.000 0.476 39 L N 3.908 125.072 121.223 -0.098 0.000 2.454 39 L HA 0.286 4.659 4.340 0.056 0.000 0.256 39 L C 1.591 178.431 176.870 -0.050 0.000 1.136 39 L CA -0.242 54.553 54.840 -0.075 0.000 0.804 39 L CB 1.063 43.098 42.059 -0.040 0.000 1.181 39 L HN 0.605 nan 8.230 nan 0.000 0.469 40 S N 0.212 115.891 115.700 -0.035 0.000 2.400 40 S HA -0.181 4.322 4.470 0.056 0.000 0.232 40 S C 1.264 175.854 174.600 -0.018 0.000 1.025 40 S CA 1.854 60.038 58.200 -0.026 0.000 0.993 40 S CB -0.267 62.922 63.200 -0.018 0.000 0.808 40 S HN 0.880 nan 8.310 nan 0.000 0.478 41 D N -1.238 119.156 120.400 -0.009 0.000 2.348 41 D HA 0.220 4.894 4.640 0.056 0.000 0.211 41 D C 1.312 177.605 176.300 -0.011 0.000 0.998 41 D CA 1.057 55.054 54.000 -0.006 0.000 0.873 41 D CB -0.423 40.381 40.800 0.006 0.000 0.925 41 D HN 0.477 nan 8.370 nan 0.000 0.524 42 G N -0.075 108.713 108.800 -0.020 0.000 2.316 42 G HA2 -0.250 3.743 3.960 0.056 0.000 0.203 42 G HA3 -0.250 3.743 3.960 0.056 0.000 0.203 42 G C 0.303 175.186 174.900 -0.028 0.000 0.999 42 G CA -0.285 44.801 45.100 -0.024 0.000 0.649 42 G HN 0.370 nan 8.290 nan 0.000 0.489 43 R N 1.042 121.527 120.500 -0.024 0.000 2.640 43 R HA 0.408 4.781 4.340 0.056 0.000 0.270 43 R C 0.409 176.682 176.300 -0.046 0.000 1.024 43 R CA 0.414 56.497 56.100 -0.029 0.000 1.085 43 R CB 0.287 30.575 30.300 -0.021 0.000 0.963 43 R HN 0.358 nan 8.270 nan 0.000 0.426 44 R N 2.526 122.999 120.500 -0.045 0.000 2.604 44 R HA 0.504 4.877 4.340 0.056 0.000 0.287 44 R C -0.590 175.677 176.300 -0.055 0.000 0.970 44 R CA -0.713 55.353 56.100 -0.056 0.000 0.946 44 R CB 1.250 31.524 30.300 -0.044 0.000 1.127 44 R HN 0.349 nan 8.270 nan 0.000 0.473 45 L N 2.125 123.308 121.223 -0.066 0.000 2.381 45 L HA 0.433 4.806 4.340 0.056 0.000 0.274 45 L C -0.488 176.370 176.870 -0.020 0.000 0.988 45 L CA -1.299 53.517 54.840 -0.040 0.000 0.824 45 L CB 2.199 44.240 42.059 -0.029 0.000 1.263 45 L HN 0.309 nan 8.230 nan 0.000 0.410 46 V N 1.433 121.346 119.914 -0.002 0.000 2.521 46 V HA -0.014 4.139 4.120 0.056 0.000 0.286 46 V C 0.034 176.159 176.094 0.053 0.000 1.034 46 V CA 0.094 62.403 62.300 0.016 0.000 1.045 46 V CB 1.160 32.983 31.823 0.000 0.000 0.974 46 V HN 0.666 nan 8.190 nan 0.000 0.480 47 D N 4.151 124.605 120.400 0.090 0.000 2.316 47 D HA 0.375 5.049 4.640 0.056 0.000 0.245 47 D C 0.953 177.323 176.300 0.117 0.000 1.171 47 D CA 0.224 54.319 54.000 0.158 0.000 0.856 47 D CB 1.502 42.439 40.800 0.229 0.000 1.090 47 D HN 0.573 nan 8.370 nan 0.000 0.476 48 G N 3.157 111.993 108.800 0.059 0.000 3.088 48 G HA2 -0.016 3.977 3.960 0.056 0.000 0.217 48 G HA3 -0.016 3.977 3.960 0.056 0.000 0.217 48 G C 0.924 175.838 174.900 0.023 0.000 1.159 48 G CA -0.027 45.066 45.100 -0.012 0.000 0.760 48 G HN 0.447 nan 8.290 nan 0.000 0.550 49 M N -0.229 119.437 119.600 0.110 0.000 2.367 49 M HA 0.278 4.791 4.480 0.056 0.000 0.256 49 M C 1.304 177.786 176.300 0.303 0.000 1.091 49 M CA -0.044 55.377 55.300 0.202 0.000 1.049 49 M CB -0.222 32.459 32.600 0.135 0.000 1.406 49 M HN 0.068 nan 8.290 nan 0.000 0.498 50 S N 1.394 117.233 115.700 0.232 0.000 3.587 50 S HA -0.143 4.361 4.470 0.056 0.000 0.337 50 S C 0.327 175.037 174.600 0.184 0.000 1.119 50 S CA 0.736 59.037 58.200 0.168 0.000 0.976 50 S CB -1.642 61.642 63.200 0.140 0.000 0.922 50 S HN 0.593 nan 8.310 nan 0.000 0.503 51 S N -0.429 115.404 115.700 0.222 0.000 3.572 51 S HA -0.192 4.311 4.470 0.056 0.000 0.394 51 S C 0.095 174.796 174.600 0.168 0.000 0.923 51 S CA 0.856 59.144 58.200 0.146 0.000 1.291 51 S CB -1.378 61.941 63.200 0.199 0.000 0.914 51 S HN 0.856 nan 8.310 nan 0.000 0.545 52 W N 1.526 122.842 121.300 0.028 0.000 6.199 52 W HA -0.240 4.452 4.660 0.054 0.000 0.416 52 W C 0.441 176.756 176.519 -0.341 0.000 1.636 52 W CA 1.377 58.489 57.345 -0.388 0.000 1.040 52 W CB -2.617 26.546 29.460 -0.495 0.000 2.854 52 W HN 1.042 nan 8.180 nan 0.000 1.467 53 W N -3.512 117.952 121.300 0.273 0.000 3.572 53 W HA -0.374 4.320 4.660 0.057 0.000 0.298 53 W C 1.327 177.883 176.519 0.062 0.000 1.113 53 W CA 1.142 58.581 57.345 0.157 0.000 0.657 53 W CB -2.346 27.232 29.460 0.196 0.000 2.150 53 W HN 0.318 nan 8.180 nan 0.000 1.471 54 A N 0.237 123.157 122.820 0.167 0.000 1.943 54 A HA 0.510 4.863 4.320 0.056 0.000 0.213 54 A C 1.752 179.282 177.584 -0.089 0.000 1.181 54 A CA 1.185 53.250 52.037 0.047 0.000 0.653 54 A CB -0.513 18.510 19.000 0.038 0.000 0.833 54 A HN 0.687 nan 8.150 nan 0.000 0.451 55 A N 1.026 123.767 122.820 -0.131 0.000 3.048 55 A HA 0.431 4.785 4.320 0.056 0.000 0.264 55 A C 1.213 178.562 177.584 -0.391 0.000 1.796 55 A CA 0.044 51.893 52.037 -0.314 0.000 1.445 55 A CB -1.338 17.334 19.000 -0.547 0.000 1.074 55 A HN 0.758 nan 8.150 nan 0.000 0.621 56 I N -2.386 117.863 120.570 -0.536 0.000 2.454 56 I HA -0.153 4.051 4.170 0.056 0.000 0.254 56 I C 1.150 176.753 176.117 -0.857 0.000 1.156 56 I CA 1.242 61.979 61.300 -0.938 0.000 1.433 56 I CB -0.417 36.765 38.000 -1.363 0.000 1.082 56 I HN 0.527 nan 8.210 nan 0.000 0.432 57 H N 1.690 120.569 119.070 -0.318 0.000 2.520 57 H HA 0.441 5.029 4.556 0.054 0.000 0.284 57 H C 1.331 176.608 175.328 -0.085 0.000 1.037 57 H CA 0.478 56.427 56.048 -0.165 0.000 1.168 57 H CB -0.019 29.589 29.762 -0.256 0.000 1.497 57 H HN 0.548 nan 8.280 nan 0.000 0.547 58 G N 0.827 109.522 108.800 -0.175 0.000 2.681 58 G HA2 -0.261 3.733 3.960 0.056 0.000 0.220 58 G HA3 -0.261 3.733 3.960 0.056 0.000 0.220 58 G C -1.133 173.533 174.900 -0.390 0.000 1.353 58 G CA -0.626 44.342 45.100 -0.221 0.000 0.872 58 G HN 0.313 nan 8.290 nan 0.000 0.557 59 Y N 0.120 120.457 120.300 0.061 0.000 2.487 59 Y HA 0.649 5.234 4.550 0.058 0.000 0.337 59 Y C 1.203 177.132 175.900 0.050 0.000 1.076 59 Y CA -0.183 57.943 58.100 0.043 0.000 1.115 59 Y CB 1.590 40.051 38.460 0.001 0.000 1.235 59 Y HN 0.728 nan 8.280 nan 0.000 0.468 60 N N 1.560 120.379 118.700 0.198 0.000 2.738 60 N HA -0.256 4.518 4.740 0.056 0.000 0.249 60 N C -0.944 174.615 175.510 0.081 0.000 1.047 60 N CA 0.445 53.563 53.050 0.114 0.000 0.707 60 N CB -1.079 37.455 38.487 0.078 0.000 0.937 60 N HN 0.699 nan 8.380 nan 0.000 0.545 61 H N 1.132 120.214 119.070 0.020 0.000 2.742 61 H HA 0.142 4.732 4.556 0.056 0.000 0.302 61 H C -1.319 174.000 175.328 -0.015 0.000 1.069 61 H CA -1.227 54.820 56.048 -0.002 0.000 1.446 61 H CB 1.277 31.025 29.762 -0.023 0.000 1.462 61 H HN 0.127 nan 8.280 nan 0.000 0.499 62 P HA -0.164 nan 4.420 nan 0.000 0.218 62 P C 1.098 178.454 177.300 0.094 0.000 1.148 62 P CA 1.050 64.147 63.100 -0.007 0.000 0.822 62 P CB 0.624 32.275 31.700 -0.082 0.000 0.784 63 Q N -0.438 119.515 119.800 0.254 0.000 2.079 63 Q HA -0.028 4.346 4.340 0.056 0.000 0.200 63 Q C 2.417 178.457 176.000 0.066 0.000 0.974 63 Q CA 1.224 57.117 55.803 0.150 0.000 0.840 63 Q CB -1.070 27.750 28.738 0.136 0.000 0.898 63 Q HN 0.239 nan 8.270 nan 0.000 0.430 64 L N 0.198 121.468 121.223 0.078 0.000 2.027 64 L HA -0.189 4.184 4.340 0.056 0.000 0.206 64 L C 1.810 178.691 176.870 0.017 0.000 1.074 64 L CA 0.997 55.831 54.840 -0.011 0.000 0.745 64 L CB -0.566 41.472 42.059 -0.036 0.000 0.898 64 L HN 0.262 nan 8.230 nan 0.000 0.433 65 N N 0.524 119.253 118.700 0.048 0.000 2.104 65 N HA -0.182 4.591 4.740 0.056 0.000 0.190 65 N C 1.845 177.365 175.510 0.016 0.000 1.024 65 N CA 1.671 54.738 53.050 0.029 0.000 0.853 65 N CB -0.412 38.094 38.487 0.032 0.000 1.008 65 N HN 0.329 nan 8.380 nan 0.000 0.424 66 A N 0.765 123.596 122.820 0.019 0.000 1.877 66 A HA 0.031 4.384 4.320 0.056 0.000 0.216 66 A C 2.356 179.943 177.584 0.005 0.000 1.186 66 A CA 1.997 54.040 52.037 0.011 0.000 0.620 66 A CB -0.984 18.024 19.000 0.014 0.000 0.822 66 A HN 0.323 nan 8.150 nan 0.000 0.443 67 A N -0.276 122.544 122.820 0.001 0.000 1.851 67 A HA -0.182 4.171 4.320 0.056 0.000 0.216 67 A C 2.297 179.878 177.584 -0.006 0.000 1.195 67 A CA 2.012 54.046 52.037 -0.006 0.000 0.622 67 A CB -0.676 18.313 19.000 -0.019 0.000 0.831 67 A HN 0.529 nan 8.150 nan 0.000 0.444 68 M N -0.734 118.861 119.600 -0.008 0.000 2.073 68 M HA -0.242 4.271 4.480 0.056 0.000 0.258 68 M C 2.218 178.515 176.300 -0.005 0.000 1.070 68 M CA 2.172 57.467 55.300 -0.008 0.000 1.103 68 M CB -0.537 32.057 32.600 -0.009 0.000 1.321 68 M HN 0.353 nan 8.290 nan 0.000 0.405 69 K N -0.392 120.007 120.400 -0.002 0.000 2.097 69 K HA -0.087 4.267 4.320 0.056 0.000 0.206 69 K C 2.205 178.804 176.600 -0.000 0.000 1.049 69 K CA 1.443 57.729 56.287 -0.001 0.000 0.933 69 K CB -0.164 32.336 32.500 0.001 0.000 0.717 69 K HN 0.199 nan 8.250 nan 0.000 0.442 70 S N 0.965 116.665 115.700 0.000 0.000 2.356 70 S HA -0.192 4.312 4.470 0.056 0.000 0.223 70 S C 1.963 176.564 174.600 0.001 0.000 1.032 70 S CA 1.349 59.550 58.200 0.002 0.000 1.005 70 S CB -0.162 63.040 63.200 0.003 0.000 0.867 70 S HN 0.247 nan 8.310 nan 0.000 0.449 71 Q N 1.248 121.047 119.800 -0.001 0.000 2.084 71 Q HA 0.041 4.414 4.340 0.056 0.000 0.202 71 Q C 1.835 177.831 176.000 -0.005 0.000 0.978 71 Q CA 1.467 57.268 55.803 -0.004 0.000 0.844 71 Q CB -0.573 28.162 28.738 -0.005 0.000 0.898 71 Q HN 0.584 nan 8.270 nan 0.000 0.426 72 I N 0.698 121.266 120.570 -0.003 0.000 2.264 72 I HA -0.291 3.912 4.170 0.056 0.000 0.248 72 I C 1.415 177.532 176.117 0.000 0.000 1.111 72 I CA 1.396 62.696 61.300 -0.001 0.000 1.382 72 I CB -0.276 37.723 38.000 -0.002 0.000 1.060 72 I HN 0.198 nan 8.210 nan 0.000 0.418 73 D N 0.640 121.040 120.400 -0.000 0.000 2.218 73 D HA -0.118 4.555 4.640 0.056 0.000 0.204 73 D C 2.099 178.399 176.300 -0.000 0.000 0.976 73 D CA 1.423 55.423 54.000 0.000 0.000 0.853 73 D CB 0.039 40.839 40.800 0.001 0.000 0.939 73 D HN 0.411 nan 8.370 nan 0.000 0.481 74 A N 0.011 122.830 122.820 -0.002 0.000 1.901 74 A HA 0.295 4.648 4.320 0.056 0.000 0.210 74 A C 0.976 178.553 177.584 -0.010 0.000 1.208 74 A CA 0.856 52.890 52.037 -0.005 0.000 0.644 74 A CB 0.091 19.088 19.000 -0.005 0.000 0.863 74 A HN 0.306 nan 8.150 nan 0.000 0.454 75 M N -2.901 116.691 119.600 -0.014 0.000 2.400 75 M HA 0.211 4.724 4.480 0.056 0.000 0.241 75 M C -0.492 175.802 176.300 -0.009 0.000 0.946 75 M CA -0.002 55.289 55.300 -0.015 0.000 0.815 75 M CB 0.451 33.028 32.600 -0.039 0.000 2.182 75 M HN -0.074 nan 8.290 nan 0.000 0.487 76 S N 0.256 115.972 115.700 0.027 0.000 2.387 76 S HA 0.008 4.511 4.470 0.056 0.000 0.226 76 S C 0.264 174.935 174.600 0.118 0.000 1.026 76 S CA 1.560 59.788 58.200 0.048 0.000 0.972 76 S CB -0.365 62.867 63.200 0.053 0.000 0.814 76 S HN 0.861 nan 8.310 nan 0.000 0.477 77 H N -1.125 117.944 119.070 -0.002 0.000 3.046 77 H HA 0.721 5.310 4.556 0.055 0.000 0.361 77 H C -1.522 173.811 175.328 0.008 0.000 1.235 77 H CA -0.650 55.414 56.048 0.025 0.000 1.146 77 H CB 1.829 31.693 29.762 0.170 0.000 1.859 77 H HN -0.024 nan 8.280 nan 0.000 0.548 78 V N 5.159 124.570 119.914 -0.838 0.000 3.120 78 V HA 0.370 4.523 4.120 0.056 0.000 0.303 78 V C -0.360 175.350 176.094 -0.639 0.000 1.238 78 V CA -0.809 61.167 62.300 -0.541 0.000 1.008 78 V CB 1.986 33.678 31.823 -0.218 0.000 1.064 78 V HN 1.011 nan 8.190 nan 0.000 0.434 79 M N 3.164 122.594 119.600 -0.283 0.000 2.167 79 M HA 0.415 4.928 4.480 0.056 0.000 0.300 79 M C -0.210 176.168 176.300 0.130 0.000 1.171 79 M CA 0.616 55.871 55.300 -0.075 0.000 1.171 79 M CB 0.256 32.839 32.600 -0.028 0.000 1.396 79 M HN 0.573 nan 8.290 nan 0.000 0.466 80 F N 0.047 119.985 119.950 -0.020 0.000 2.682 80 F HA 0.440 5.000 4.527 0.055 0.000 0.308 80 F C 0.950 176.736 175.800 -0.023 0.000 1.093 80 F CA -0.862 57.137 58.000 -0.002 0.000 1.244 80 F CB 0.291 39.293 39.000 0.003 0.000 1.052 80 F HN 0.757 nan 8.300 nan 0.000 0.573 81 G N -0.130 108.706 108.800 0.061 0.000 2.396 81 G HA2 0.400 4.394 3.960 0.056 0.000 0.292 81 G HA3 0.400 4.394 3.960 0.056 0.000 0.292 81 G C 1.061 175.930 174.900 -0.053 0.000 1.106 81 G CA 0.186 45.279 45.100 -0.012 0.000 1.055 81 G HN 0.710 nan 8.290 nan 0.000 0.424 82 G N 1.582 110.320 108.800 -0.104 0.000 2.153 82 G HA2 -0.265 3.728 3.960 0.056 0.000 0.252 82 G HA3 -0.265 3.728 3.960 0.056 0.000 0.252 82 G C 0.214 175.051 174.900 -0.105 0.000 0.994 82 G CA 0.574 45.615 45.100 -0.098 0.000 0.698 82 G HN 0.784 nan 8.290 nan 0.000 0.521 83 I N -0.659 119.826 120.570 -0.143 0.000 2.769 83 I HA 0.697 4.900 4.170 0.056 0.000 0.298 83 I C -0.050 175.942 176.117 -0.209 0.000 1.128 83 I CA -0.771 60.470 61.300 -0.098 0.000 1.031 83 I CB 2.674 40.676 38.000 0.003 0.000 1.235 83 I HN 0.113 nan 8.210 nan 0.000 0.423 84 T N 3.460 117.943 114.554 -0.119 0.000 2.864 84 T HA 0.615 4.998 4.350 0.056 0.000 0.299 84 T C -1.591 173.140 174.700 0.051 0.000 1.166 84 T CA -0.455 61.552 62.100 -0.155 0.000 1.007 84 T CB 1.300 70.011 68.868 -0.262 0.000 1.219 84 T HN 0.813 nan 8.240 nan 0.000 0.506 85 H N -0.210 118.947 119.070 0.145 0.000 2.990 85 H HA 0.684 5.274 4.556 0.056 0.000 0.336 85 H C 0.897 176.279 175.328 0.090 0.000 1.306 85 H CA -0.407 55.700 56.048 0.098 0.000 1.118 85 H CB 1.075 30.893 29.762 0.094 0.000 1.856 85 H HN 0.681 nan 8.280 nan 0.000 0.538 86 A N 0.798 123.735 122.820 0.196 0.000 1.859 86 A HA -0.084 4.269 4.320 0.056 0.000 0.217 86 A C -0.531 177.132 177.584 0.132 0.000 1.198 86 A CA 2.156 54.267 52.037 0.122 0.000 0.629 86 A CB -1.935 17.120 19.000 0.092 0.000 0.830 86 A HN 0.604 nan 8.150 nan 0.000 0.446 87 P HA -0.167 nan 4.420 nan 0.000 0.216 87 P C 1.680 179.057 177.300 0.129 0.000 1.153 87 P CA 2.159 65.357 63.100 0.162 0.000 0.858 87 P CB -0.146 31.664 31.700 0.183 0.000 0.789 88 A N -1.133 121.761 122.820 0.123 0.000 1.929 88 A HA -0.116 4.237 4.320 0.056 0.000 0.216 88 A C 2.223 179.823 177.584 0.027 0.000 1.176 88 A CA 1.151 53.187 52.037 -0.001 0.000 0.628 88 A CB -1.460 17.423 19.000 -0.196 0.000 0.816 88 A HN 0.099 nan 8.150 nan 0.000 0.444 89 I N -0.723 119.862 120.570 0.025 0.000 2.202 89 I HA -0.201 4.002 4.170 0.056 0.000 0.242 89 I C 2.625 178.764 176.117 0.038 0.000 1.091 89 I CA 1.199 62.518 61.300 0.031 0.000 1.368 89 I CB -0.335 37.678 38.000 0.021 0.000 1.058 89 I HN 0.316 nan 8.210 nan 0.000 0.410 90 E N 0.779 121.005 120.200 0.043 0.000 2.033 90 E HA -0.273 4.110 4.350 0.056 0.000 0.199 90 E C 2.164 178.790 176.600 0.043 0.000 1.011 90 E CA 1.570 57.995 56.400 0.042 0.000 0.815 90 E CB -0.450 29.276 29.700 0.044 0.000 0.755 90 E HN 0.285 nan 8.360 nan 0.000 0.451 91 L N 0.702 121.950 121.223 0.042 0.000 2.012 91 L HA -0.190 4.183 4.340 0.056 0.000 0.210 91 L C 2.489 179.392 176.870 0.054 0.000 1.073 91 L CA 1.787 56.652 54.840 0.042 0.000 0.748 91 L CB -0.708 41.369 42.059 0.031 0.000 0.891 91 L HN 0.147 nan 8.230 nan 0.000 0.431 92 C N -0.596 118.734 119.300 0.050 0.000 2.432 92 C HA -0.061 4.433 4.460 0.056 0.000 0.280 92 C C 2.749 177.770 174.990 0.051 0.000 1.353 92 C CA 0.494 59.544 59.018 0.054 0.000 1.766 92 C CB -1.164 26.609 27.740 0.055 0.000 1.924 92 C HN 0.500 nan 8.230 nan 0.000 0.509 93 R N 1.117 121.646 120.500 0.048 0.000 2.073 93 R HA -0.110 4.263 4.340 0.056 0.000 0.234 93 R C 2.286 178.621 176.300 0.058 0.000 1.134 93 R CA 1.287 57.415 56.100 0.046 0.000 0.952 93 R CB -0.207 30.117 30.300 0.041 0.000 0.850 93 R HN 0.579 nan 8.270 nan 0.000 0.433 94 K N 0.575 121.016 120.400 0.068 0.000 2.026 94 K HA -0.111 4.243 4.320 0.056 0.000 0.208 94 K C 2.176 178.847 176.600 0.119 0.000 1.048 94 K CA 1.209 57.551 56.287 0.092 0.000 0.929 94 K CB -0.179 32.373 32.500 0.088 0.000 0.713 94 K HN 0.119 nan 8.250 nan 0.000 0.439 95 L N 0.652 121.943 121.223 0.113 0.000 2.046 95 L HA -0.207 4.166 4.340 0.056 0.000 0.208 95 L C 2.389 179.290 176.870 0.052 0.000 1.077 95 L CA 0.947 55.856 54.840 0.115 0.000 0.747 95 L CB -0.523 41.600 42.059 0.107 0.000 0.896 95 L HN 0.004 nan 8.230 nan 0.000 0.432 96 V N 0.075 120.013 119.914 0.040 0.000 2.295 96 V HA -0.298 3.855 4.120 0.056 0.000 0.246 96 V C 2.727 178.836 176.094 0.025 0.000 1.049 96 V CA 1.928 64.239 62.300 0.017 0.000 1.024 96 V CB -0.885 30.951 31.823 0.022 0.000 0.648 96 V HN 0.492 nan 8.190 nan 0.000 0.447 97 A N 0.570 123.420 122.820 0.050 0.000 1.969 97 A HA -0.177 4.176 4.320 0.056 0.000 0.218 97 A C 2.182 179.820 177.584 0.091 0.000 1.169 97 A CA 2.050 54.125 52.037 0.063 0.000 0.635 97 A CB -0.452 18.590 19.000 0.070 0.000 0.810 97 A HN 0.684 nan 8.150 nan 0.000 0.445 98 M N -0.672 119.004 119.600 0.128 0.000 2.495 98 M HA 0.132 4.645 4.480 0.056 0.000 0.237 98 M C 0.442 176.849 176.300 0.180 0.000 1.131 98 M CA 0.848 56.275 55.300 0.212 0.000 1.032 98 M CB -0.472 32.331 32.600 0.338 0.000 1.513 98 M HN 0.288 nan 8.290 nan 0.000 0.488 99 T N -1.082 113.469 114.554 -0.004 0.000 2.950 99 T HA 0.683 5.067 4.350 0.056 0.000 0.288 99 T C -2.844 171.810 174.700 -0.077 0.000 1.035 99 T CA -1.832 60.160 62.100 -0.179 0.000 1.028 99 T CB 1.082 69.750 68.868 -0.333 0.000 1.109 99 T HN -0.040 nan 8.240 nan 0.000 0.514 100 P HA 0.003 nan 4.420 nan 0.000 0.266 100 P C 1.059 178.337 177.300 -0.036 0.000 1.186 100 P CA -0.116 62.961 63.100 -0.040 0.000 0.767 100 P CB 0.437 32.109 31.700 -0.047 0.000 0.820 101 Q N 4.126 123.918 119.800 -0.014 0.000 2.096 101 Q HA -0.198 4.176 4.340 0.056 0.000 0.208 101 Q C -0.852 175.136 176.000 -0.019 0.000 0.993 101 Q CA 2.644 58.441 55.803 -0.010 0.000 0.862 101 Q CB -1.944 26.794 28.738 0.000 0.000 0.915 101 Q HN 0.376 nan 8.270 nan 0.000 0.416 102 P HA -0.122 nan 4.420 nan 0.000 0.217 102 P C 0.006 177.281 177.300 -0.040 0.000 1.148 102 P CA 1.014 64.096 63.100 -0.030 0.000 0.828 102 P CB -0.189 31.491 31.700 -0.034 0.000 0.783 103 L N 0.864 122.055 121.223 -0.053 0.000 2.462 103 L HA 0.084 4.457 4.340 0.056 0.000 0.283 103 L C 1.087 177.930 176.870 -0.044 0.000 1.166 103 L CA 0.251 55.053 54.840 -0.063 0.000 0.964 103 L CB -0.494 41.506 42.059 -0.098 0.000 1.294 103 L HN 0.154 nan 8.230 nan 0.000 0.449 104 E N 0.080 120.262 120.200 -0.030 0.000 2.714 104 E HA 0.183 4.566 4.350 0.056 0.000 0.219 104 E C -0.342 176.256 176.600 -0.004 0.000 0.979 104 E CA -0.384 56.007 56.400 -0.014 0.000 1.092 104 E CB 0.459 30.154 29.700 -0.008 0.000 1.049 104 E HN 0.366 nan 8.360 nan 0.000 0.487 105 C N 1.727 121.023 119.300 -0.008 0.000 2.281 105 C HA 0.552 5.045 4.460 0.056 0.000 0.323 105 C C -0.018 174.991 174.990 0.032 0.000 1.270 105 C CA -0.711 58.313 59.018 0.010 0.000 1.559 105 C CB 0.764 28.502 27.740 -0.003 0.000 2.239 105 C HN 0.230 nan 8.230 nan 0.000 0.488 106 V N 4.097 124.048 119.914 0.063 0.000 2.384 106 V HA 0.389 4.543 4.120 0.056 0.000 0.287 106 V C -0.502 175.691 176.094 0.165 0.000 1.020 106 V CA -0.363 61.994 62.300 0.095 0.000 0.850 106 V CB 1.263 33.131 31.823 0.074 0.000 0.987 106 V HN 0.717 nan 8.190 nan 0.000 0.436 107 F N 6.216 126.194 119.950 0.047 0.000 2.325 107 F HA 0.582 5.141 4.527 0.054 0.000 0.369 107 F C -0.115 175.738 175.800 0.088 0.000 1.095 107 F CA -0.757 57.301 58.000 0.097 0.000 1.082 107 F CB 0.655 39.718 39.000 0.106 0.000 1.289 107 F HN 0.337 nan 8.300 nan 0.000 0.462 108 L N 5.863 127.076 121.223 -0.017 0.000 2.453 108 L HA 0.534 4.907 4.340 0.056 0.000 0.272 108 L C 0.388 177.282 176.870 0.041 0.000 1.182 108 L CA -0.028 54.804 54.840 -0.013 0.000 0.858 108 L CB 0.492 42.457 42.059 -0.157 0.000 1.120 108 L HN 0.774 nan 8.230 nan 0.000 0.474 109 A N 1.837 124.750 122.820 0.155 0.000 2.507 109 A HA 0.588 4.941 4.320 0.056 0.000 0.284 109 A C -0.505 177.158 177.584 0.132 0.000 1.281 109 A CA -0.400 51.770 52.037 0.223 0.000 0.744 109 A CB 1.104 20.304 19.000 0.332 0.000 1.332 109 A HN 0.730 nan 8.150 nan 0.000 0.454 110 D N -0.604 119.878 120.400 0.136 0.000 2.422 110 D HA 0.256 4.930 4.640 0.056 0.000 0.218 110 D C 0.664 177.001 176.300 0.063 0.000 1.047 110 D CA 0.971 55.022 54.000 0.085 0.000 0.885 110 D CB 0.286 41.140 40.800 0.091 0.000 1.035 110 D HN 0.663 nan 8.370 nan 0.000 0.502 111 S N -1.477 114.268 115.700 0.074 0.000 2.607 111 S HA 0.569 5.072 4.470 0.056 0.000 0.273 111 S C 1.259 175.891 174.600 0.054 0.000 1.148 111 S CA -0.456 57.775 58.200 0.051 0.000 0.833 111 S CB 1.434 64.655 63.200 0.035 0.000 1.130 111 S HN 0.015 nan 8.310 nan 0.000 0.470 112 G N 1.722 110.547 108.800 0.042 0.000 2.553 112 G HA2 -0.193 3.801 3.960 0.056 0.000 0.218 112 G HA3 -0.193 3.801 3.960 0.056 0.000 0.218 112 G C 1.388 176.301 174.900 0.021 0.000 1.195 112 G CA 1.398 46.523 45.100 0.041 0.000 0.779 112 G HN 0.860 nan 8.290 nan 0.000 0.577 113 S N -0.033 115.670 115.700 0.005 0.000 2.383 113 S HA -0.128 4.375 4.470 0.056 0.000 0.229 113 S C 2.505 177.107 174.600 0.005 0.000 1.030 113 S CA 1.268 59.460 58.200 -0.014 0.000 1.002 113 S CB -0.313 62.878 63.200 -0.015 0.000 0.829 113 S HN 0.209 nan 8.310 nan 0.000 0.467 114 V N 2.131 122.068 119.914 0.039 0.000 2.343 114 V HA -0.209 3.944 4.120 0.056 0.000 0.247 114 V C 2.680 178.776 176.094 0.003 0.000 1.051 114 V CA 1.592 63.926 62.300 0.057 0.000 1.036 114 V CB -1.355 30.548 31.823 0.133 0.000 0.654 114 V HN 0.544 nan 8.190 nan 0.000 0.451 115 A N -0.011 122.824 122.820 0.025 0.000 1.917 115 A HA -0.201 4.153 4.320 0.056 0.000 0.219 115 A C 2.406 179.963 177.584 -0.046 0.000 1.182 115 A CA 2.382 54.425 52.037 0.009 0.000 0.633 115 A CB -0.757 18.270 19.000 0.046 0.000 0.819 115 A HN 0.360 nan 8.150 nan 0.000 0.448 116 V N 0.217 120.099 119.914 -0.054 0.000 2.307 116 V HA -0.214 3.939 4.120 0.056 0.000 0.245 116 V C 2.503 178.522 176.094 -0.125 0.000 1.045 116 V CA 2.037 64.275 62.300 -0.104 0.000 1.024 116 V CB -0.770 30.985 31.823 -0.114 0.000 0.651 116 V HN 0.564 nan 8.190 nan 0.000 0.449 117 E N 0.067 120.211 120.200 -0.094 0.000 2.085 117 E HA -0.180 4.203 4.350 0.056 0.000 0.194 117 E C 2.338 178.875 176.600 -0.105 0.000 0.994 117 E CA 1.419 57.773 56.400 -0.076 0.000 0.801 117 E CB -0.389 29.306 29.700 -0.008 0.000 0.743 117 E HN 0.480 nan 8.360 nan 0.000 0.453 118 V N 1.670 121.464 119.914 -0.199 0.000 2.295 118 V HA -0.268 3.886 4.120 0.056 0.000 0.246 118 V C 2.476 178.500 176.094 -0.117 0.000 1.049 118 V CA 1.830 63.975 62.300 -0.259 0.000 1.024 118 V CB -0.815 30.744 31.823 -0.440 0.000 0.648 118 V HN 0.265 nan 8.190 nan 0.000 0.447 119 A N -0.393 122.354 122.820 -0.122 0.000 1.865 119 A HA -0.277 4.077 4.320 0.056 0.000 0.217 119 A C 2.244 179.820 177.584 -0.013 0.000 1.191 119 A CA 2.422 54.404 52.037 -0.093 0.000 0.623 119 A CB -0.528 18.416 19.000 -0.093 0.000 0.826 119 A HN 0.497 nan 8.150 nan 0.000 0.444 120 M N -0.880 118.697 119.600 -0.038 0.000 2.073 120 M HA -0.242 4.271 4.480 0.056 0.000 0.258 120 M C 2.240 178.672 176.300 0.220 0.000 1.070 120 M CA 2.216 57.547 55.300 0.053 0.000 1.103 120 M CB -0.511 31.941 32.600 -0.246 0.000 1.321 120 M HN 0.328 nan 8.290 nan 0.000 0.405 121 K N 0.116 120.608 120.400 0.152 0.000 2.063 121 K HA -0.132 4.222 4.320 0.056 0.000 0.208 121 K C 1.930 178.696 176.600 0.277 0.000 1.048 121 K CA 1.625 58.059 56.287 0.244 0.000 0.928 121 K CB -0.182 32.475 32.500 0.263 0.000 0.713 121 K HN 0.305 nan 8.250 nan 0.000 0.442 122 M N 0.070 119.739 119.600 0.116 0.000 2.080 122 M HA -0.222 4.291 4.480 0.056 0.000 0.260 122 M C 2.382 178.719 176.300 0.061 0.000 1.068 122 M CA 1.783 57.040 55.300 -0.072 0.000 1.109 122 M CB -0.417 32.016 32.600 -0.279 0.000 1.342 122 M HN 0.248 nan 8.290 nan 0.000 0.405 123 A N 0.631 123.521 122.820 0.118 0.000 1.873 123 A HA -0.193 4.160 4.320 0.056 0.000 0.218 123 A C 2.095 179.856 177.584 0.295 0.000 1.193 123 A CA 1.821 53.971 52.037 0.188 0.000 0.629 123 A CB -1.103 18.077 19.000 0.300 0.000 0.826 123 A HN 0.472 nan 8.150 nan 0.000 0.447 124 L N -1.323 120.075 121.223 0.292 0.000 2.056 124 L HA -0.203 4.171 4.340 0.056 0.000 0.207 124 L C 2.889 179.903 176.870 0.239 0.000 1.078 124 L CA 1.535 56.537 54.840 0.269 0.000 0.749 124 L CB -0.524 41.676 42.059 0.236 0.000 0.901 124 L HN 0.471 nan 8.230 nan 0.000 0.433 125 Q N -1.063 118.865 119.800 0.213 0.000 2.124 125 Q HA -0.254 4.119 4.340 0.056 0.000 0.202 125 Q C 2.119 178.178 176.000 0.098 0.000 0.977 125 Q CA 1.708 57.610 55.803 0.165 0.000 0.850 125 Q CB -0.210 28.653 28.738 0.208 0.000 0.901 125 Q HN 0.447 nan 8.270 nan 0.000 0.429 126 Y N -0.317 119.946 120.300 -0.062 0.000 2.040 126 Y HA -0.332 4.253 4.550 0.058 0.000 0.275 126 Y C 1.526 177.252 175.900 -0.289 0.000 1.171 126 Y CA 2.211 60.160 58.100 -0.252 0.000 1.123 126 Y CB -0.564 37.659 38.460 -0.395 0.000 0.963 126 Y HN 0.171 nan 8.280 nan 0.000 0.493 127 W N 0.221 121.544 121.300 0.038 0.000 2.388 127 W HA -0.175 4.518 4.660 0.054 0.000 0.294 127 W C 2.702 179.172 176.519 -0.082 0.000 1.212 127 W CA 1.103 58.418 57.345 -0.049 0.000 1.271 127 W CB -0.565 28.920 29.460 0.042 0.000 1.126 127 W HN 0.119 nan 8.180 nan 0.000 0.535 128 Q N 1.108 121.004 119.800 0.161 0.000 2.096 128 Q HA -0.194 4.179 4.340 0.056 0.000 0.204 128 Q C 2.223 178.230 176.000 0.013 0.000 0.982 128 Q CA 2.106 57.959 55.803 0.083 0.000 0.850 128 Q CB -0.667 28.122 28.738 0.085 0.000 0.901 128 Q HN 0.284 nan 8.270 nan 0.000 0.422 129 A N 0.834 123.622 122.820 -0.052 0.000 1.972 129 A HA -0.155 4.199 4.320 0.056 0.000 0.219 129 A C 1.837 179.344 177.584 -0.127 0.000 1.169 129 A CA 1.569 53.546 52.037 -0.100 0.000 0.635 129 A CB -0.232 18.676 19.000 -0.154 0.000 0.810 129 A HN 0.387 nan 8.150 nan 0.000 0.446 130 K N -1.507 118.795 120.400 -0.163 0.000 2.404 130 K HA 0.292 4.645 4.320 0.056 0.000 0.194 130 K C 1.089 177.688 176.600 -0.002 0.000 1.023 130 K CA 0.440 56.656 56.287 -0.118 0.000 1.094 130 K CB 0.112 32.496 32.500 -0.193 0.000 0.841 130 K HN 0.596 nan 8.250 nan 0.000 0.523 131 G N 1.591 110.403 108.800 0.019 0.000 2.205 131 G HA2 -0.304 3.689 3.960 0.056 0.000 0.261 131 G HA3 -0.304 3.689 3.960 0.056 0.000 0.261 131 G C -0.164 174.776 174.900 0.068 0.000 0.980 131 G CA 0.033 45.155 45.100 0.037 0.000 0.632 131 G HN 0.400 nan 8.290 nan 0.000 0.533 132 E N 0.390 120.671 120.200 0.135 0.000 2.343 132 E HA 0.576 4.959 4.350 0.056 0.000 0.269 132 E C 0.439 177.084 176.600 0.076 0.000 1.047 132 E CA 0.124 56.595 56.400 0.118 0.000 0.874 132 E CB 1.109 30.919 29.700 0.183 0.000 1.033 132 E HN 0.598 nan 8.360 nan 0.000 0.409 133 A N 4.378 127.186 122.820 -0.020 0.000 2.736 133 A HA 0.291 4.644 4.320 0.056 0.000 0.335 133 A C -0.386 177.107 177.584 -0.151 0.000 1.446 133 A CA -0.399 51.606 52.037 -0.054 0.000 1.028 133 A CB 0.006 18.969 19.000 -0.061 0.000 1.154 133 A HN 0.504 nan 8.150 nan 0.000 0.507 134 R N 1.487 121.885 120.500 -0.170 0.000 2.409 134 R HA 0.416 4.789 4.340 0.056 0.000 0.313 134 R C -0.206 175.953 176.300 -0.236 0.000 0.953 134 R CA -0.218 55.677 56.100 -0.342 0.000 0.849 134 R CB 1.485 31.332 30.300 -0.756 0.000 1.171 134 R HN 0.783 nan 8.270 nan 0.000 0.458 135 Q N 1.220 120.874 119.800 -0.244 0.000 2.157 135 Q HA 0.181 4.555 4.340 0.056 0.000 0.235 135 Q C -0.050 175.805 176.000 -0.241 0.000 0.803 135 Q CA 0.052 55.746 55.803 -0.183 0.000 0.967 135 Q CB 1.251 29.937 28.738 -0.087 0.000 1.150 135 Q HN 0.328 nan 8.270 nan 0.000 0.482 136 R N -0.151 120.158 120.500 -0.318 0.000 2.573 136 R HA 0.485 4.858 4.340 0.056 0.000 0.272 136 R C -0.907 175.107 176.300 -0.477 0.000 1.009 136 R CA -0.349 55.599 56.100 -0.253 0.000 1.059 136 R CB 0.977 31.155 30.300 -0.202 0.000 1.112 136 R HN -0.139 nan 8.270 nan 0.000 0.517 137 F N 1.052 120.933 119.950 -0.116 0.000 2.495 137 F HA 0.315 4.875 4.527 0.054 0.000 0.327 137 F C -0.288 175.402 175.800 -0.184 0.000 1.103 137 F CA -1.077 56.854 58.000 -0.115 0.000 0.949 137 F CB 1.503 40.442 39.000 -0.101 0.000 1.142 137 F HN 0.143 nan 8.300 nan 0.000 0.457 138 L N 3.338 124.557 121.223 -0.007 0.000 2.265 138 L HA 0.599 4.972 4.340 0.056 0.000 0.289 138 L C -0.153 176.690 176.870 -0.044 0.000 1.033 138 L CA 0.324 55.089 54.840 -0.124 0.000 0.814 138 L CB 0.691 42.627 42.059 -0.205 0.000 1.203 138 L HN 0.703 nan 8.230 nan 0.000 0.423 139 T N 3.530 118.002 114.554 -0.137 0.000 2.676 139 T HA 0.646 5.029 4.350 0.056 0.000 0.269 139 T C -0.892 173.864 174.700 0.094 0.000 0.952 139 T CA -0.355 61.791 62.100 0.077 0.000 1.040 139 T CB 0.621 69.573 68.868 0.140 0.000 1.352 139 T HN 0.237 nan 8.240 nan 0.000 0.554 140 F N 1.235 121.275 119.950 0.150 0.000 2.538 140 F HA 0.614 5.175 4.527 0.058 0.000 0.325 140 F C 1.046 176.984 175.800 0.230 0.000 1.066 140 F CA -1.037 57.049 58.000 0.143 0.000 0.946 140 F CB 1.473 40.477 39.000 0.007 0.000 1.199 140 F HN 0.377 nan 8.300 nan 0.000 0.473 141 R N 1.702 122.425 120.500 0.372 0.000 2.734 141 R HA 0.073 4.446 4.340 0.056 0.000 0.266 141 R C 0.253 176.664 176.300 0.185 0.000 1.044 141 R CA 0.160 56.403 56.100 0.237 0.000 1.128 141 R CB 0.066 30.443 30.300 0.128 0.000 1.010 141 R HN 0.799 nan 8.270 nan 0.000 0.461 142 N N -1.324 117.442 118.700 0.111 0.000 2.878 142 N HA -0.135 4.638 4.740 0.056 0.000 0.247 142 N C 0.130 175.688 175.510 0.080 0.000 1.021 142 N CA 1.298 54.393 53.050 0.076 0.000 0.873 142 N CB -0.962 37.556 38.487 0.052 0.000 1.128 142 N HN 0.839 nan 8.380 nan 0.000 0.571 143 G N -0.184 108.683 108.800 0.112 0.000 2.420 143 G HA2 0.429 4.423 3.960 0.056 0.000 0.284 143 G HA3 0.429 4.423 3.960 0.056 0.000 0.284 143 G C -1.083 173.796 174.900 -0.036 0.000 1.177 143 G CA -0.143 44.960 45.100 0.005 0.000 0.841 143 G HN 0.240 nan 8.290 nan 0.000 0.527 144 Y N 1.214 121.313 120.300 -0.335 0.000 2.346 144 Y HA 0.471 5.054 4.550 0.054 0.000 0.332 144 Y C -0.012 175.647 175.900 -0.401 0.000 0.985 144 Y CA -1.013 56.936 58.100 -0.252 0.000 1.112 144 Y CB 1.627 40.023 38.460 -0.106 0.000 1.170 144 Y HN 0.598 nan 8.280 nan 0.000 0.447 145 H N 3.994 122.657 119.070 -0.679 0.000 2.767 145 H HA 0.472 5.061 4.556 0.054 0.000 0.260 145 H C 0.571 175.527 175.328 -0.619 0.000 1.172 145 H CA 0.252 56.014 56.048 -0.476 0.000 1.048 145 H CB 0.839 30.464 29.762 -0.228 0.000 1.697 145 H HN 0.915 nan 8.280 nan 0.000 0.606 146 G N 0.754 108.859 108.800 -1.158 0.000 2.408 146 G HA2 -0.177 3.817 3.960 0.056 0.000 0.682 146 G HA3 -0.177 3.817 3.960 0.056 0.000 0.682 146 G C -0.479 174.252 174.900 -0.281 0.000 1.303 146 G CA -0.212 44.573 45.100 -0.525 0.000 0.966 146 G HN 0.135 nan 8.290 nan 0.000 0.560 147 D N -0.121 120.244 120.400 -0.059 0.000 2.417 147 D HA 0.154 4.827 4.640 0.056 0.000 0.207 147 D C 1.838 178.105 176.300 -0.056 0.000 1.075 147 D CA 1.153 55.146 54.000 -0.013 0.000 0.851 147 D CB 0.313 41.151 40.800 0.063 0.000 0.976 147 D HN 0.853 nan 8.370 nan 0.000 0.505 148 T N -2.004 112.532 114.554 -0.030 0.000 2.802 148 T HA 0.075 4.458 4.350 0.056 0.000 0.305 148 T C 1.373 176.063 174.700 -0.017 0.000 1.053 148 T CA -0.531 61.585 62.100 0.026 0.000 1.058 148 T CB 0.713 69.625 68.868 0.074 0.000 0.988 148 T HN -0.207 nan 8.240 nan 0.000 0.539 149 F N 1.648 121.602 119.950 0.007 0.000 2.063 149 F HA -0.038 4.523 4.527 0.056 0.000 0.298 149 F C 2.788 178.585 175.800 -0.004 0.000 1.109 149 F CA 2.523 60.529 58.000 0.009 0.000 1.212 149 F CB -1.052 37.956 39.000 0.015 0.000 0.973 149 F HN 0.838 nan 8.300 nan 0.000 0.480 150 G N -1.028 107.874 108.800 0.170 0.000 2.459 150 G HA2 -0.237 3.757 3.960 0.056 0.000 0.217 150 G HA3 -0.237 3.757 3.960 0.056 0.000 0.217 150 G C 1.847 176.717 174.900 -0.050 0.000 1.183 150 G CA 0.972 46.099 45.100 0.045 0.000 0.776 150 G HN 0.535 nan 8.290 nan 0.000 0.552 151 A N 0.568 123.351 122.820 -0.063 0.000 1.883 151 A HA -0.062 4.291 4.320 0.056 0.000 0.217 151 A C 2.488 180.021 177.584 -0.085 0.000 1.186 151 A CA 2.069 54.047 52.037 -0.098 0.000 0.624 151 A CB -0.434 18.496 19.000 -0.116 0.000 0.822 151 A HN 0.388 nan 8.150 nan 0.000 0.444 152 M N 0.505 120.042 119.600 -0.105 0.000 2.108 152 M HA -0.177 4.336 4.480 0.056 0.000 0.261 152 M C 2.355 178.645 176.300 -0.016 0.000 1.066 152 M CA 1.862 57.100 55.300 -0.104 0.000 1.107 152 M CB -0.399 32.059 32.600 -0.237 0.000 1.356 152 M HN 0.652 nan 8.290 nan 0.000 0.406 153 S N -0.199 115.511 115.700 0.016 0.000 2.500 153 S HA -0.058 4.445 4.470 0.056 0.000 0.239 153 S C 1.346 176.037 174.600 0.150 0.000 0.989 153 S CA 1.055 59.313 58.200 0.095 0.000 0.951 153 S CB -0.889 62.365 63.200 0.091 0.000 0.759 153 S HN 0.482 nan 8.310 nan 0.000 0.523 154 V N -2.719 117.260 119.914 0.107 0.000 3.528 154 V HA 0.447 4.601 4.120 0.056 0.000 0.294 154 V C 0.877 177.184 176.094 0.355 0.000 1.404 154 V CA -1.055 61.348 62.300 0.172 0.000 1.065 154 V CB -1.436 30.387 31.823 -0.000 0.000 0.904 154 V HN 0.488 nan 8.190 nan 0.000 0.435 155 C N 1.426 120.872 119.300 0.244 0.000 2.563 155 C HA 0.337 4.830 4.460 0.056 0.000 0.358 155 C C 0.692 175.796 174.990 0.190 0.000 1.336 155 C CA -0.087 59.031 59.018 0.167 0.000 2.454 155 C CB 0.486 28.260 27.740 0.056 0.000 2.448 155 C HN 0.612 nan 8.230 nan 0.000 0.670 156 D N 1.425 121.876 120.400 0.086 0.000 2.425 156 D HA 0.066 4.739 4.640 0.056 0.000 0.247 156 D C -1.385 174.784 176.300 -0.218 0.000 1.147 156 D CA -1.002 52.928 54.000 -0.115 0.000 0.879 156 D CB 1.065 41.841 40.800 -0.040 0.000 1.179 156 D HN 0.243 nan 8.370 nan 0.000 0.456 157 P HA -0.096 nan 4.420 nan 0.000 0.223 157 P C 0.359 177.566 177.300 -0.155 0.000 1.144 157 P CA 0.970 63.891 63.100 -0.300 0.000 0.783 157 P CB 0.456 31.919 31.700 -0.395 0.000 0.771 158 D N -1.544 118.780 120.400 -0.126 0.000 2.584 158 D HA -0.002 4.672 4.640 0.056 0.000 0.254 158 D C 0.825 177.108 176.300 -0.028 0.000 1.085 158 D CA 0.334 54.295 54.000 -0.064 0.000 0.971 158 D CB -1.020 39.746 40.800 -0.058 0.000 1.103 158 D HN 0.040 nan 8.370 nan 0.000 0.453 170 P HA 0.185 nan 4.420 nan 0.000 0.267 170 P C -0.592 176.779 177.300 0.119 0.000 1.205 170 P CA -0.180 62.985 63.100 0.109 0.000 0.765 170 P CB 0.753 32.517 31.700 0.106 0.000 0.828 171 E N 2.481 122.740 120.200 0.098 0.000 2.265 171 E HA 0.092 4.475 4.350 0.056 0.000 0.272 171 E C 0.140 176.788 176.600 0.080 0.000 1.067 171 E CA -0.027 56.441 56.400 0.113 0.000 0.900 171 E CB 0.359 30.103 29.700 0.072 0.000 1.017 171 E HN 0.380 nan 8.360 nan 0.000 0.431 172 N N 2.337 121.092 118.700 0.092 0.000 2.525 172 N HA 0.409 5.183 4.740 0.056 0.000 0.288 172 N C -0.581 174.794 175.510 -0.224 0.000 1.242 172 N CA -0.611 52.384 53.050 -0.091 0.000 0.905 172 N CB 1.030 39.441 38.487 -0.127 0.000 1.258 172 N HN 0.232 nan 8.380 nan 0.000 0.551 173 L N 0.882 121.925 121.223 -0.300 0.000 2.312 173 L HA 0.425 4.799 4.340 0.056 0.000 0.281 173 L C -0.673 175.934 176.870 -0.437 0.000 1.070 173 L CA -0.272 54.446 54.840 -0.204 0.000 0.805 173 L CB 0.205 42.221 42.059 -0.071 0.000 1.174 173 L HN 0.309 nan 8.230 nan 0.000 0.434 174 F N 2.072 122.022 119.950 -0.001 0.000 2.434 174 F HA 0.555 5.115 4.527 0.055 0.000 0.355 174 F C 0.566 176.335 175.800 -0.052 0.000 1.115 174 F CA -0.528 57.468 58.000 -0.006 0.000 1.010 174 F CB 1.381 40.398 39.000 0.027 0.000 1.234 174 F HN 0.485 nan 8.300 nan 0.000 0.439 175 A N 4.715 127.527 122.820 -0.014 0.000 2.304 175 A HA 0.696 5.049 4.320 0.056 0.000 0.271 175 A C -2.522 175.054 177.584 -0.014 0.000 1.091 175 A CA -1.728 50.254 52.037 -0.092 0.000 0.812 175 A CB 0.112 18.957 19.000 -0.258 0.000 1.056 175 A HN 0.432 nan 8.150 nan 0.000 0.489 176 P HA 0.169 nan 4.420 nan 0.000 0.266 176 P C -0.226 177.141 177.300 0.113 0.000 1.193 176 P CA 0.566 63.712 63.100 0.076 0.000 0.770 176 P CB 0.438 32.196 31.700 0.097 0.000 0.836 177 A N 5.422 128.318 122.820 0.127 0.000 2.511 177 A HA 0.265 4.618 4.320 0.056 0.000 0.242 177 A C -2.012 175.591 177.584 0.031 0.000 1.069 177 A CA -0.963 51.147 52.037 0.122 0.000 0.763 177 A CB -1.202 17.839 19.000 0.068 0.000 1.001 177 A HN 0.393 nan 8.150 nan 0.000 0.498 178 P HA 0.057 nan 4.420 nan 0.000 0.262 178 P C 0.142 177.457 177.300 0.025 0.000 1.199 178 P CA 0.175 63.028 63.100 -0.413 0.000 0.763 178 P CB 0.643 31.485 31.700 -1.430 0.000 0.790 179 Q N 0.896 120.826 119.800 0.217 0.000 2.204 179 Q HA 0.045 4.418 4.340 0.056 0.000 0.198 179 Q C 0.454 176.591 176.000 0.229 0.000 0.946 179 Q CA 0.914 56.824 55.803 0.179 0.000 0.859 179 Q CB -0.384 28.430 28.738 0.126 0.000 0.946 179 Q HN 0.381 nan 8.270 nan 0.000 0.474 180 S N 2.139 118.048 115.700 0.349 0.000 2.481 180 S HA 0.144 4.647 4.470 0.056 0.000 0.282 180 S C 0.241 175.110 174.600 0.448 0.000 1.243 180 S CA -0.022 58.386 58.200 0.345 0.000 1.078 180 S CB 0.358 63.740 63.200 0.302 0.000 0.916 180 S HN 0.132 nan 8.310 nan 0.000 0.495 181 R N 1.716 122.403 120.500 0.312 0.000 2.637 181 R HA 0.375 4.748 4.340 0.056 0.000 0.269 181 R C 0.415 176.877 176.300 0.270 0.000 1.089 181 R CA -0.491 55.762 56.100 0.254 0.000 1.177 181 R CB 0.341 30.735 30.300 0.157 0.000 1.091 181 R HN 0.547 nan 8.270 nan 0.000 0.540 185 E N 0.235 120.536 120.200 0.168 0.000 2.366 185 E HA 0.314 4.697 4.350 0.056 0.000 0.266 185 E C -0.409 176.244 176.600 0.089 0.000 1.051 185 E CA -0.650 55.827 56.400 0.128 0.000 0.884 185 E CB 1.251 30.989 29.700 0.064 0.000 1.006 185 E HN 0.496 nan 8.360 nan 0.000 0.417 186 W N 5.117 126.297 121.300 -0.200 0.000 2.335 186 W HA 0.254 4.952 4.660 0.063 0.000 0.307 186 W C -1.158 175.242 176.519 -0.199 0.000 1.117 186 W CA -0.689 56.436 57.345 -0.366 0.000 1.228 186 W CB 0.978 30.024 29.460 -0.691 0.000 1.240 186 W HN 0.459 nan 8.180 nan 0.000 0.468 187 D N 4.348 124.278 120.400 -0.783 0.000 2.303 187 D HA 0.064 4.737 4.640 0.056 0.000 0.236 187 D C 0.731 176.352 176.300 -1.131 0.000 1.068 187 D CA -0.115 53.479 54.000 -0.677 0.000 0.830 187 D CB 1.589 42.171 40.800 -0.364 0.000 1.109 187 D HN 0.493 nan 8.370 nan 0.000 0.496 188 E N 2.824 122.570 120.200 -0.756 0.000 2.338 188 E HA -0.130 4.253 4.350 0.056 0.000 0.197 188 E C 1.748 178.123 176.600 -0.376 0.000 1.007 188 E CA 0.801 56.896 56.400 -0.509 0.000 0.849 188 E CB 0.074 29.694 29.700 -0.134 0.000 0.774 188 E HN 0.507 nan 8.360 nan 0.000 0.506 189 R N 0.191 120.497 120.500 -0.323 0.000 2.115 189 R HA -0.142 4.231 4.340 0.056 0.000 0.230 189 R C 1.627 177.821 176.300 -0.178 0.000 1.111 189 R CA 1.606 57.591 56.100 -0.191 0.000 0.976 189 R CB -0.247 29.968 30.300 -0.143 0.000 0.870 189 R HN 0.084 nan 8.270 nan 0.000 0.445 190 D N -0.018 120.212 120.400 -0.283 0.000 2.228 190 D HA -0.183 4.490 4.640 0.056 0.000 0.203 190 D C 1.559 177.853 176.300 -0.009 0.000 0.988 190 D CA 1.023 54.949 54.000 -0.124 0.000 0.864 190 D CB 0.097 40.759 40.800 -0.229 0.000 0.928 190 D HN 0.199 nan 8.370 nan 0.000 0.469 191 M N -0.342 119.127 119.600 -0.219 0.000 2.254 191 M HA -0.070 4.443 4.480 0.056 0.000 0.265 191 M C 2.213 178.569 176.300 0.094 0.000 1.066 191 M CA 0.359 55.598 55.300 -0.102 0.000 1.123 191 M CB -0.692 31.823 32.600 -0.143 0.000 1.388 191 M HN -0.048 nan 8.290 nan 0.000 0.425 192 V N 0.499 120.440 119.914 0.046 0.000 2.222 192 V HA -0.312 3.842 4.120 0.056 0.000 0.252 192 V C 2.538 178.690 176.094 0.097 0.000 1.060 192 V CA 2.370 64.704 62.300 0.057 0.000 1.027 192 V CB -1.896 29.940 31.823 0.021 0.000 0.644 192 V HN 0.558 nan 8.190 nan 0.000 0.448 193 G N -1.116 107.751 108.800 0.112 0.000 2.574 193 G HA2 -0.382 3.611 3.960 0.056 0.000 0.220 193 G HA3 -0.382 3.611 3.960 0.056 0.000 0.220 193 G C 1.540 176.504 174.900 0.107 0.000 1.173 193 G CA 1.461 46.618 45.100 0.095 0.000 0.772 193 G HN 0.487 nan 8.290 nan 0.000 0.585 194 F N 2.395 122.369 119.950 0.039 0.000 2.075 194 F HA 0.079 4.641 4.527 0.059 0.000 0.297 194 F C 2.872 178.673 175.800 0.002 0.000 1.113 194 F CA 1.515 59.518 58.000 0.004 0.000 1.218 194 F CB -0.512 38.550 39.000 0.103 0.000 0.984 194 F HN 0.240 nan 8.300 nan 0.000 0.472 195 A N 0.557 123.579 122.820 0.336 0.000 1.940 195 A HA -0.240 4.114 4.320 0.056 0.000 0.219 195 A C 2.400 179.993 177.584 0.015 0.000 1.176 195 A CA 1.857 54.007 52.037 0.188 0.000 0.631 195 A CB -0.934 18.159 19.000 0.155 0.000 0.814 195 A HN 0.507 nan 8.150 nan 0.000 0.446 196 R N -0.415 120.080 120.500 -0.009 0.000 2.073 196 R HA -0.062 4.311 4.340 0.056 0.000 0.234 196 R C 1.993 178.195 176.300 -0.163 0.000 1.134 196 R CA 1.625 57.683 56.100 -0.069 0.000 0.952 196 R CB -0.420 29.851 30.300 -0.048 0.000 0.850 196 R HN 0.502 nan 8.270 nan 0.000 0.433 197 L N 0.398 121.494 121.223 -0.212 0.000 2.131 197 L HA -0.191 4.182 4.340 0.056 0.000 0.210 197 L C 2.644 179.292 176.870 -0.369 0.000 1.092 197 L CA 1.025 55.664 54.840 -0.334 0.000 0.759 197 L CB -0.255 41.623 42.059 -0.301 0.000 0.903 197 L HN 0.345 nan 8.230 nan 0.000 0.435 198 M N -0.220 119.197 119.600 -0.306 0.000 2.200 198 M HA -0.071 4.442 4.480 0.056 0.000 0.265 198 M C 2.230 178.444 176.300 -0.142 0.000 1.066 198 M CA 1.945 57.114 55.300 -0.217 0.000 1.127 198 M CB -0.457 32.049 32.600 -0.157 0.000 1.379 198 M HN 0.134 nan 8.290 nan 0.000 0.420 199 A N 0.044 122.781 122.820 -0.139 0.000 1.858 199 A HA 0.039 4.392 4.320 0.056 0.000 0.216 199 A C 2.399 179.894 177.584 -0.149 0.000 1.190 199 A CA 2.262 54.228 52.037 -0.119 0.000 0.617 199 A CB -1.557 17.387 19.000 -0.094 0.000 0.827 199 A HN 0.651 nan 8.150 nan 0.000 0.443 200 A N -1.828 120.860 122.820 -0.219 0.000 1.969 200 A HA -0.105 4.248 4.320 0.056 0.000 0.218 200 A C 1.727 179.291 177.584 -0.032 0.000 1.169 200 A CA 1.708 53.607 52.037 -0.229 0.000 0.635 200 A CB -0.508 18.212 19.000 -0.466 0.000 0.810 200 A HN 0.644 nan 8.150 nan 0.000 0.445 201 H N -1.294 117.783 119.070 0.012 0.000 2.923 201 H HA 0.109 4.698 4.556 0.055 0.000 0.268 201 H C 1.751 177.157 175.328 0.131 0.000 1.148 201 H CA 0.336 56.435 56.048 0.084 0.000 1.146 201 H CB -0.202 29.532 29.762 -0.047 0.000 1.607 201 H HN 0.745 nan 8.280 nan 0.000 0.566 202 R N 1.419 121.990 120.500 0.117 0.000 2.196 202 R HA -0.255 4.118 4.340 0.056 0.000 0.259 202 R C 1.184 177.524 176.300 0.067 0.000 1.154 202 R CA 2.369 58.487 56.100 0.030 0.000 0.976 202 R CB -0.998 29.256 30.300 -0.076 0.000 0.888 202 R HN 0.393 nan 8.270 nan 0.000 0.453 203 H N -0.311 118.673 119.070 -0.143 0.000 2.548 203 H HA 0.251 4.840 4.556 0.055 0.000 0.265 203 H C 0.786 175.965 175.328 -0.248 0.000 0.969 203 H CA 0.552 56.479 56.048 -0.202 0.000 1.155 203 H CB -0.097 29.587 29.762 -0.129 0.000 1.394 203 H HN 0.543 nan 8.280 nan 0.000 0.570 204 E N 0.720 120.778 120.200 -0.236 0.000 2.307 204 E HA 0.187 4.571 4.350 0.056 0.000 0.195 204 E C 0.234 176.636 176.600 -0.331 0.000 0.975 204 E CA -0.115 56.077 56.400 -0.348 0.000 0.878 204 E CB 0.671 30.173 29.700 -0.330 0.000 0.845 204 E HN 0.363 nan 8.360 nan 0.000 0.488 205 I N 1.750 122.157 120.570 -0.273 0.000 2.436 205 I HA 0.000 4.204 4.170 0.056 0.000 0.289 205 I C 1.130 176.979 176.117 -0.446 0.000 1.083 205 I CA -0.263 60.854 61.300 -0.305 0.000 1.372 205 I CB 1.273 39.166 38.000 -0.178 0.000 1.408 205 I HN 0.048 nan 8.210 nan 0.000 0.516 206 A N 5.683 128.206 122.820 -0.495 0.000 1.903 206 A HA 0.551 4.904 4.320 0.056 0.000 0.213 206 A C 1.014 178.584 177.584 -0.024 0.000 1.185 206 A CA 1.087 52.894 52.037 -0.383 0.000 0.628 206 A CB 0.114 18.898 19.000 -0.360 0.000 0.830 206 A HN 0.772 nan 8.150 nan 0.000 0.446 207 A N -1.919 120.778 122.820 -0.205 0.000 2.609 207 A HA 0.585 4.938 4.320 0.056 0.000 0.291 207 A C -1.317 176.322 177.584 0.093 0.000 1.096 207 A CA -0.362 51.702 52.037 0.046 0.000 0.684 207 A CB 0.796 19.909 19.000 0.188 0.000 1.282 207 A HN 0.421 nan 8.150 nan 0.000 0.412 208 V N 1.588 121.594 119.914 0.154 0.000 2.394 208 V HA 0.563 4.717 4.120 0.056 0.000 0.282 208 V C -0.303 175.916 176.094 0.208 0.000 1.031 208 V CA -0.243 62.172 62.300 0.192 0.000 0.881 208 V CB 1.233 33.208 31.823 0.254 0.000 0.982 208 V HN 0.740 nan 8.190 nan 0.000 0.451 209 I N 7.377 128.068 120.570 0.203 0.000 2.466 209 I HA 0.695 4.899 4.170 0.056 0.000 0.289 209 I C -1.175 175.063 176.117 0.201 0.000 1.026 209 I CA -0.515 60.848 61.300 0.105 0.000 1.078 209 I CB 1.370 39.316 38.000 -0.090 0.000 1.249 209 I HN 0.666 nan 8.210 nan 0.000 0.429 210 I N 3.559 124.258 120.570 0.214 0.000 3.102 210 I HA 0.543 4.747 4.170 0.056 0.000 0.310 210 I C -1.434 174.838 176.117 0.259 0.000 1.246 210 I CA -0.791 60.689 61.300 0.300 0.000 0.979 210 I CB 1.986 40.125 38.000 0.231 0.000 1.267 210 I HN 0.630 nan 8.210 nan 0.000 0.451 211 E N 3.931 124.258 120.200 0.211 0.000 2.200 211 E HA 0.453 4.836 4.350 0.056 0.000 0.283 211 E C -2.453 174.195 176.600 0.081 0.000 1.015 211 E CA -1.694 54.792 56.400 0.144 0.000 0.819 211 E CB 0.669 30.425 29.700 0.093 0.000 1.081 211 E HN 0.390 nan 8.360 nan 0.000 0.397 212 P HA -0.014 nan 4.420 nan 0.000 0.271 212 P C 0.721 177.879 177.300 -0.238 0.000 1.220 212 P CA 0.012 63.103 63.100 -0.015 0.000 0.768 212 P CB 0.438 32.122 31.700 -0.027 0.000 0.848 213 I N 0.317 120.529 120.570 -0.597 0.000 4.473 213 I HA -0.287 3.917 4.170 0.056 0.000 0.062 213 I C 0.422 176.000 176.117 -0.898 0.000 0.603 213 I CA 1.674 62.362 61.300 -1.020 0.000 0.966 213 I CB -2.122 35.614 38.000 -0.441 0.000 0.870 213 I HN 0.153 nan 8.210 nan 0.000 0.168 214 V N 3.685 123.341 119.914 -0.430 0.000 2.347 214 V HA 0.296 4.450 4.120 0.056 0.000 0.280 214 V C 0.496 176.503 176.094 -0.144 0.000 1.021 214 V CA -0.358 61.784 62.300 -0.264 0.000 0.847 214 V CB 1.386 33.083 31.823 -0.211 0.000 0.990 214 V HN 0.262 nan 8.190 nan 0.000 0.444 215 Q N 3.460 123.213 119.800 -0.078 0.000 2.441 215 Q HA 0.314 4.687 4.340 0.056 0.000 0.234 215 Q C 1.206 177.177 176.000 -0.047 0.000 1.078 215 Q CA 0.011 55.803 55.803 -0.017 0.000 0.907 215 Q CB 1.517 30.269 28.738 0.023 0.000 1.269 215 Q HN 0.963 nan 8.270 nan 0.000 0.502 216 G N 1.863 110.635 108.800 -0.046 0.000 2.879 216 G HA2 -0.264 3.729 3.960 0.056 0.000 0.200 216 G HA3 -0.264 3.729 3.960 0.056 0.000 0.200 216 G C 1.152 176.042 174.900 -0.017 0.000 1.437 216 G CA 0.804 45.848 45.100 -0.093 0.000 0.835 216 G HN 0.646 nan 8.290 nan 0.000 0.640 217 A N 0.108 122.977 122.820 0.081 0.000 2.019 217 A HA 0.167 4.520 4.320 0.056 0.000 0.219 217 A C 2.464 180.102 177.584 0.089 0.000 1.164 217 A CA 1.989 54.015 52.037 -0.018 0.000 0.644 217 A CB -0.821 17.818 19.000 -0.602 0.000 0.805 217 A HN 0.845 nan 8.150 nan 0.000 0.449 218 G N -1.977 106.868 108.800 0.074 0.000 2.956 218 G HA2 0.357 4.350 3.960 0.056 0.000 0.207 218 G HA3 0.357 4.350 3.960 0.056 0.000 0.207 218 G C 0.870 175.793 174.900 0.037 0.000 1.162 218 G CA 0.733 45.877 45.100 0.075 0.000 0.796 218 G HN 1.536 nan 8.290 nan 0.000 0.527 219 G N -1.201 107.609 108.800 0.017 0.000 2.870 219 G HA2 -0.085 3.909 3.960 0.056 0.000 0.216 219 G HA3 -0.085 3.909 3.960 0.056 0.000 0.216 219 G C 0.547 175.405 174.900 -0.070 0.000 0.973 219 G CA -0.015 45.062 45.100 -0.038 0.000 0.807 219 G HN 0.308 nan 8.290 nan 0.000 0.573 220 M N 0.030 119.569 119.600 -0.103 0.000 2.249 220 M HA -0.141 4.372 4.480 0.056 0.000 0.198 220 M C 0.425 176.669 176.300 -0.093 0.000 0.394 220 M CA 0.535 55.739 55.300 -0.160 0.000 0.427 220 M CB -1.987 30.484 32.600 -0.216 0.000 1.307 220 M HN 0.590 nan 8.290 nan 0.000 0.924 221 R N -0.125 120.342 120.500 -0.055 0.000 2.254 221 R HA 0.620 4.994 4.340 0.056 0.000 0.318 221 R C 0.197 176.486 176.300 -0.018 0.000 1.031 221 R CA -0.264 55.831 56.100 -0.008 0.000 0.905 221 R CB 0.860 31.181 30.300 0.035 0.000 1.050 221 R HN 0.359 nan 8.270 nan 0.000 0.456 222 M N 4.927 124.521 119.600 -0.010 0.000 2.061 222 M HA 0.272 4.785 4.480 0.056 0.000 0.346 222 M C -0.983 175.343 176.300 0.044 0.000 1.112 222 M CA -0.737 54.529 55.300 -0.057 0.000 1.021 222 M CB 0.734 33.308 32.600 -0.043 0.000 1.530 222 M HN 0.486 nan 8.290 nan 0.000 0.437 223 Y N -0.598 119.721 120.300 0.032 0.000 2.567 223 Y HA 0.537 5.123 4.550 0.059 0.000 0.333 223 Y C -0.031 175.997 175.900 0.213 0.000 1.106 223 Y CA -1.440 56.738 58.100 0.129 0.000 1.157 223 Y CB 0.534 39.020 38.460 0.044 0.000 1.277 223 Y HN 0.476 nan 8.280 nan 0.000 0.490 224 H N 3.218 122.634 119.070 0.576 0.000 3.004 224 H HA 0.095 4.688 4.556 0.061 0.000 0.316 224 H C -1.868 173.759 175.328 0.497 0.000 1.014 224 H CA -1.392 54.950 56.048 0.489 0.000 1.454 224 H CB 1.554 31.687 29.762 0.618 0.000 1.472 224 H HN 0.528 nan 8.280 nan 0.000 0.571 225 P HA -0.138 nan 4.420 nan 0.000 0.221 225 P C 1.246 178.673 177.300 0.211 0.000 1.145 225 P CA 0.945 64.113 63.100 0.113 0.000 0.795 225 P CB 0.353 32.025 31.700 -0.046 0.000 0.775 226 E N -1.139 119.257 120.200 0.325 0.000 2.160 226 E HA -0.192 4.191 4.350 0.056 0.000 0.195 226 E C 1.656 178.092 176.600 -0.273 0.000 0.991 226 E CA 1.272 57.544 56.400 -0.213 0.000 0.810 226 E CB -0.966 28.142 29.700 -0.986 0.000 0.742 226 E HN 0.262 nan 8.360 nan 0.000 0.466 227 W N 0.383 121.713 121.300 0.051 0.000 2.318 227 W HA -0.206 4.484 4.660 0.050 0.000 0.313 227 W C 2.056 178.617 176.519 0.070 0.000 1.221 227 W CA 1.299 58.739 57.345 0.158 0.000 1.266 227 W CB -0.314 29.320 29.460 0.290 0.000 1.150 227 W HN 0.128 nan 8.180 nan 0.000 0.496 228 L N -0.232 121.225 121.223 0.389 0.000 2.093 228 L HA -0.202 4.171 4.340 0.056 0.000 0.208 228 L C 2.319 179.261 176.870 0.120 0.000 1.085 228 L CA 1.270 56.255 54.840 0.241 0.000 0.755 228 L CB -0.826 41.353 42.059 0.200 0.000 0.904 228 L HN -0.048 nan 8.230 nan 0.000 0.435 229 K N -0.354 120.076 120.400 0.050 0.000 2.009 229 K HA -0.157 4.197 4.320 0.056 0.000 0.210 229 K C 2.374 178.953 176.600 -0.034 0.000 1.049 229 K CA 1.303 57.577 56.287 -0.022 0.000 0.929 229 K CB -0.051 32.390 32.500 -0.098 0.000 0.714 229 K HN 0.146 nan 8.250 nan 0.000 0.440 230 R N 0.653 121.100 120.500 -0.088 0.000 2.082 230 R HA -0.117 4.257 4.340 0.056 0.000 0.234 230 R C 2.398 178.699 176.300 0.003 0.000 1.136 230 R CA 1.488 57.543 56.100 -0.076 0.000 0.935 230 R CB -0.902 29.310 30.300 -0.147 0.000 0.842 230 R HN 0.257 nan 8.270 nan 0.000 0.430 231 I N 0.713 121.306 120.570 0.037 0.000 2.151 231 I HA -0.342 3.862 4.170 0.056 0.000 0.243 231 I C 2.783 178.971 176.117 0.119 0.000 1.080 231 I CA 1.595 62.936 61.300 0.067 0.000 1.339 231 I CB -0.299 37.771 38.000 0.116 0.000 1.039 231 I HN 0.096 nan 8.210 nan 0.000 0.409 232 R N 1.425 121.984 120.500 0.097 0.000 2.091 232 R HA -0.207 4.166 4.340 0.056 0.000 0.238 232 R C 2.079 178.420 176.300 0.068 0.000 1.136 232 R CA 1.745 57.893 56.100 0.081 0.000 0.959 232 R CB -0.229 30.106 30.300 0.059 0.000 0.856 232 R HN 0.053 nan 8.270 nan 0.000 0.437 233 K N 0.171 120.600 120.400 0.048 0.000 2.057 233 K HA 0.017 4.370 4.320 0.056 0.000 0.206 233 K C 1.948 178.586 176.600 0.064 0.000 1.050 233 K CA 1.662 57.973 56.287 0.041 0.000 0.935 233 K CB -0.329 32.179 32.500 0.014 0.000 0.715 233 K HN 0.220 nan 8.250 nan 0.000 0.439 234 I N -0.043 120.581 120.570 0.090 0.000 2.179 234 I HA -0.396 3.808 4.170 0.056 0.000 0.242 234 I C 2.124 178.319 176.117 0.131 0.000 1.088 234 I CA 1.038 62.414 61.300 0.127 0.000 1.357 234 I CB -0.264 37.862 38.000 0.210 0.000 1.051 234 I HN 0.171 nan 8.210 nan 0.000 0.409 235 C N 0.637 120.024 119.300 0.145 0.000 2.413 235 C HA -0.213 4.280 4.460 0.056 0.000 0.277 235 C C 2.515 177.570 174.990 0.109 0.000 1.228 235 C CA 1.118 60.217 59.018 0.135 0.000 1.731 235 C CB -1.042 26.779 27.740 0.134 0.000 2.042 235 C HN 0.533 nan 8.230 nan 0.000 0.468 236 D N -0.031 120.421 120.400 0.086 0.000 2.104 236 D HA -0.143 4.531 4.640 0.056 0.000 0.194 236 D C 2.199 178.543 176.300 0.074 0.000 0.994 236 D CA 1.249 55.292 54.000 0.071 0.000 0.830 236 D CB -0.512 40.319 40.800 0.051 0.000 0.959 236 D HN 0.402 nan 8.370 nan 0.000 0.452 237 R N 1.051 121.593 120.500 0.069 0.000 2.097 237 R HA -0.137 4.236 4.340 0.056 0.000 0.236 237 R C 1.732 178.072 176.300 0.067 0.000 1.135 237 R CA 1.469 57.605 56.100 0.060 0.000 0.934 237 R CB -0.136 30.197 30.300 0.055 0.000 0.846 237 R HN 0.080 nan 8.270 nan 0.000 0.431 238 E N -0.990 119.256 120.200 0.077 0.000 2.481 238 E HA 0.073 4.457 4.350 0.056 0.000 0.195 238 E C 0.986 177.660 176.600 0.124 0.000 1.047 238 E CA 0.834 57.279 56.400 0.075 0.000 0.867 238 E CB 0.300 30.033 29.700 0.056 0.000 0.858 238 E HN 0.658 nan 8.360 nan 0.000 0.513 239 G N 1.836 110.731 108.800 0.159 0.000 2.148 239 G HA2 -0.301 3.692 3.960 0.056 0.000 0.254 239 G HA3 -0.301 3.692 3.960 0.056 0.000 0.254 239 G C 0.325 175.462 174.900 0.394 0.000 0.981 239 G CA 0.273 45.524 45.100 0.253 0.000 0.670 239 G HN 0.270 nan 8.290 nan 0.000 0.528 240 I N 0.661 121.402 120.570 0.285 0.000 2.532 240 I HA 0.396 4.599 4.170 0.056 0.000 0.292 240 I C 1.167 177.412 176.117 0.213 0.000 1.014 240 I CA -0.878 60.608 61.300 0.310 0.000 1.340 240 I CB 0.965 39.048 38.000 0.140 0.000 1.422 240 I HN 0.003 nan 8.210 nan 0.000 0.528 241 L N 5.607 126.945 121.223 0.191 0.000 2.395 241 L HA 0.278 4.651 4.340 0.056 0.000 0.269 241 L C -0.461 176.451 176.870 0.070 0.000 1.133 241 L CA -0.482 54.377 54.840 0.032 0.000 0.812 241 L CB 0.666 42.667 42.059 -0.097 0.000 1.125 241 L HN 0.367 nan 8.230 nan 0.000 0.452 242 L N 3.929 125.175 121.223 0.039 0.000 2.298 242 L HA 0.529 4.902 4.340 0.056 0.000 0.284 242 L C -0.568 176.325 176.870 0.039 0.000 1.013 242 L CA 0.006 54.889 54.840 0.071 0.000 0.824 242 L CB 0.926 43.032 42.059 0.079 0.000 1.221 242 L HN 0.337 nan 8.230 nan 0.000 0.418 243 I N 5.025 125.631 120.570 0.060 0.000 2.336 243 I HA 0.613 4.817 4.170 0.056 0.000 0.292 243 I C 0.142 176.276 176.117 0.027 0.000 0.991 243 I CA -0.417 60.894 61.300 0.019 0.000 1.227 243 I CB 1.686 39.687 38.000 0.002 0.000 1.366 243 I HN 0.772 nan 8.210 nan 0.000 0.466 244 A N 4.525 127.349 122.820 0.006 0.000 2.287 244 A HA 0.402 4.756 4.320 0.056 0.000 0.317 244 A C -0.731 176.862 177.584 0.015 0.000 1.220 244 A CA -0.499 51.553 52.037 0.025 0.000 0.835 244 A CB 0.644 19.652 19.000 0.014 0.000 1.180 244 A HN 0.664 nan 8.150 nan 0.000 0.500 245 D N 2.567 123.003 120.400 0.059 0.000 2.479 245 D HA 0.165 4.838 4.640 0.056 0.000 0.218 245 D C 0.202 176.562 176.300 0.100 0.000 1.131 245 D CA 0.073 54.123 54.000 0.083 0.000 0.916 245 D CB 0.526 41.425 40.800 0.166 0.000 1.022 245 D HN 0.572 nan 8.370 nan 0.000 0.515 246 E N 3.197 123.436 120.200 0.065 0.000 2.437 246 E HA 0.101 4.484 4.350 0.056 0.000 0.195 246 E C 1.604 178.266 176.600 0.102 0.000 1.029 246 E CA -0.202 56.237 56.400 0.065 0.000 0.948 246 E CB 0.562 30.289 29.700 0.044 0.000 1.082 246 E HN 0.608 nan 8.360 nan 0.000 0.456 247 I N 1.085 121.736 120.570 0.135 0.000 2.248 247 I HA -0.317 3.886 4.170 0.056 0.000 0.248 247 I C 2.396 178.653 176.117 0.234 0.000 1.107 247 I CA 1.487 62.892 61.300 0.175 0.000 1.373 247 I CB -0.069 38.022 38.000 0.152 0.000 1.055 247 I HN 0.135 nan 8.210 nan 0.000 0.418 248 A N 0.116 123.095 122.820 0.265 0.000 1.911 248 A HA -0.110 4.243 4.320 0.056 0.000 0.212 248 A C 2.384 180.073 177.584 0.174 0.000 1.189 248 A CA 1.547 53.801 52.037 0.362 0.000 0.639 248 A CB -0.896 18.337 19.000 0.389 0.000 0.839 248 A HN 0.458 nan 8.150 nan 0.000 0.449 249 T N -2.121 112.475 114.554 0.070 0.000 3.014 249 T HA 0.262 4.646 4.350 0.056 0.000 0.263 249 T C 1.264 175.917 174.700 -0.078 0.000 1.078 249 T CA 0.554 62.636 62.100 -0.030 0.000 1.135 249 T CB -0.812 68.006 68.868 -0.084 0.000 0.895 249 T HN 0.495 nan 8.240 nan 0.000 0.480 250 G N 0.722 109.480 108.800 -0.069 0.000 2.720 250 G HA2 0.308 4.302 3.960 0.056 0.000 0.237 250 G HA3 0.308 4.302 3.960 0.056 0.000 0.237 250 G C -0.223 174.447 174.900 -0.383 0.000 1.239 250 G CA -0.538 44.364 45.100 -0.331 0.000 0.847 250 G HN 0.432 nan 8.290 nan 0.000 0.593 251 F N -0.846 118.786 119.950 -0.530 0.000 3.039 251 F HA -0.204 4.359 4.527 0.060 0.000 0.287 251 F C 1.818 177.289 175.800 -0.549 0.000 0.956 251 F CA 1.552 59.208 58.000 -0.572 0.000 0.971 251 F CB -1.584 37.246 39.000 -0.283 0.000 0.943 251 F HN 1.709 nan 8.300 nan 0.000 0.766 252 G N -1.273 107.128 108.800 -0.665 0.000 2.199 252 G HA2 -0.445 3.548 3.960 0.056 0.000 0.254 252 G HA3 -0.445 3.548 3.960 0.056 0.000 0.254 252 G C 1.065 175.795 174.900 -0.283 0.000 0.982 252 G CA 0.615 45.284 45.100 -0.718 0.000 0.632 252 G HN 0.614 nan 8.290 nan 0.000 0.529 253 R N 1.409 121.871 120.500 -0.063 0.000 2.113 253 R HA -0.107 4.267 4.340 0.056 0.000 0.244 253 R C 2.787 179.056 176.300 -0.051 0.000 1.142 253 R CA 3.072 59.190 56.100 0.031 0.000 0.953 253 R CB -1.148 29.185 30.300 0.056 0.000 0.860 253 R HN 0.834 nan 8.270 nan 0.000 0.438 254 T N -3.876 110.627 114.554 -0.086 0.000 3.129 254 T HA 0.312 4.696 4.350 0.056 0.000 0.251 254 T C 1.229 175.963 174.700 0.056 0.000 1.117 254 T CA 0.550 62.619 62.100 -0.051 0.000 1.034 254 T CB 0.380 69.165 68.868 -0.139 0.000 0.968 254 T HN 0.449 nan 8.240 nan 0.000 0.526 255 G N 0.783 109.627 108.800 0.074 0.000 2.278 255 G HA2 -0.158 3.836 3.960 0.056 0.000 0.210 255 G HA3 -0.158 3.836 3.960 0.056 0.000 0.210 255 G C -0.046 175.050 174.900 0.326 0.000 1.000 255 G CA -0.237 44.972 45.100 0.182 0.000 0.635 255 G HN 0.636 nan 8.290 nan 0.000 0.495 256 K N -0.339 120.207 120.400 0.243 0.000 2.281 256 K HA 0.677 5.030 4.320 0.056 0.000 0.242 256 K C 0.954 177.526 176.600 -0.047 0.000 0.971 256 K CA -0.836 55.593 56.287 0.238 0.000 0.834 256 K CB 2.227 34.853 32.500 0.211 0.000 1.181 256 K HN 0.030 nan 8.250 nan 0.000 0.435 257 L N 1.166 122.331 121.223 -0.096 0.000 1.994 257 L HA 0.011 4.384 4.340 0.056 0.000 0.208 257 L C -0.112 176.126 176.870 -1.053 0.000 1.071 257 L CA 1.920 56.359 54.840 -0.668 0.000 0.745 257 L CB -0.023 41.805 42.059 -0.385 0.000 0.892 257 L HN 0.407 nan 8.230 nan 0.000 0.431 258 F N -1.830 118.002 119.950 -0.197 0.000 2.495 258 F HA 0.507 5.059 4.527 0.040 0.000 0.327 258 F C 1.099 176.767 175.800 -0.220 0.000 1.103 258 F CA -0.366 57.489 58.000 -0.241 0.000 0.949 258 F CB 1.164 40.037 39.000 -0.212 0.000 1.142 258 F HN -0.108 nan 8.300 nan 0.000 0.457 259 A N 0.657 123.400 122.820 -0.130 0.000 2.172 259 A HA -0.082 4.271 4.320 0.056 0.000 0.216 259 A C 1.805 179.250 177.584 -0.232 0.000 1.154 259 A CA 1.120 52.963 52.037 -0.324 0.000 0.701 259 A CB -1.112 17.700 19.000 -0.314 0.000 0.789 259 A HN 0.894 nan 8.150 nan 0.000 0.465 260 C N -0.376 118.889 119.300 -0.058 0.000 2.432 260 C HA -0.049 4.445 4.460 0.056 0.000 0.282 260 C C 2.426 177.436 174.990 0.033 0.000 1.388 260 C CA 0.801 59.817 59.018 -0.003 0.000 1.777 260 C CB -1.170 26.578 27.740 0.014 0.000 1.882 260 C HN 0.671 nan 8.230 nan 0.000 0.520 261 E N 0.136 120.366 120.200 0.051 0.000 2.085 261 E HA -0.244 4.139 4.350 0.056 0.000 0.194 261 E C 1.761 178.459 176.600 0.162 0.000 0.994 261 E CA 1.350 57.813 56.400 0.105 0.000 0.801 261 E CB -0.277 29.503 29.700 0.133 0.000 0.743 261 E HN 0.701 nan 8.360 nan 0.000 0.453 262 H N 0.012 119.082 119.070 -0.000 0.000 2.394 262 H HA -0.115 4.459 4.556 0.031 0.000 0.297 262 H C 1.654 176.968 175.328 -0.024 0.000 1.113 262 H CA 1.456 57.488 56.048 -0.026 0.000 1.277 262 H CB -0.305 29.422 29.762 -0.059 0.000 1.370 262 H HN 0.217 nan 8.280 nan 0.000 0.506 263 A N -0.085 122.808 122.820 0.122 0.000 2.308 263 A HA 0.105 4.458 4.320 0.056 0.000 0.217 263 A C 0.369 177.980 177.584 0.045 0.000 1.216 263 A CA 0.167 52.245 52.037 0.068 0.000 0.864 263 A CB 0.077 19.125 19.000 0.080 0.000 0.902 263 A HN 0.430 nan 8.150 nan 0.000 0.499 264 E N -0.791 119.442 120.200 0.054 0.000 2.252 264 E HA -0.229 4.155 4.350 0.056 0.000 0.218 264 E C -0.453 176.166 176.600 0.031 0.000 1.253 264 E CA 0.817 57.242 56.400 0.041 0.000 0.705 264 E CB -1.880 27.837 29.700 0.028 0.000 1.172 264 E HN 0.854 nan 8.360 nan 0.000 0.369 265 I N -3.757 116.834 120.570 0.034 0.000 3.074 265 I HA 0.837 5.040 4.170 0.056 0.000 0.310 265 I C -0.664 175.462 176.117 0.016 0.000 1.153 265 I CA -1.063 60.253 61.300 0.026 0.000 0.993 265 I CB 2.212 40.233 38.000 0.035 0.000 1.237 265 I HN -0.035 nan 8.210 nan 0.000 0.443 266 A N 2.962 125.786 122.820 0.006 0.000 2.343 266 A HA 0.968 5.321 4.320 0.056 0.000 0.316 266 A C -2.787 174.790 177.584 -0.011 0.000 1.104 266 A CA -1.543 50.485 52.037 -0.015 0.000 0.768 266 A CB 0.811 19.796 19.000 -0.025 0.000 1.213 266 A HN 0.641 nan 8.150 nan 0.000 0.456 267 P HA 0.309 nan 4.420 nan 0.000 0.279 267 P C -0.297 176.978 177.300 -0.041 0.000 1.276 267 P CA -0.266 62.824 63.100 -0.015 0.000 0.801 267 P CB 1.049 32.737 31.700 -0.019 0.000 1.127 268 D N -0.456 119.916 120.400 -0.046 0.000 2.162 268 D HA 0.065 4.739 4.640 0.056 0.000 0.203 268 D C 0.558 176.798 176.300 -0.100 0.000 0.967 268 D CA 1.356 55.303 54.000 -0.088 0.000 0.840 268 D CB 0.322 41.044 40.800 -0.129 0.000 0.972 268 D HN 0.302 nan 8.370 nan 0.000 0.482 269 I N 1.031 121.551 120.570 -0.083 0.000 2.498 269 I HA 0.225 4.428 4.170 0.056 0.000 0.290 269 I C -1.087 174.986 176.117 -0.073 0.000 1.032 269 I CA -0.878 60.370 61.300 -0.087 0.000 1.073 269 I CB 2.818 40.765 38.000 -0.088 0.000 1.251 269 I HN -0.217 nan 8.210 nan 0.000 0.426 270 L N 7.139 128.311 121.223 -0.085 0.000 2.349 270 L HA 0.617 4.990 4.340 0.056 0.000 0.278 270 L C -0.990 175.842 176.870 -0.064 0.000 0.996 270 L CA -0.075 54.710 54.840 -0.092 0.000 0.825 270 L CB 1.124 43.087 42.059 -0.161 0.000 1.243 270 L HN 0.663 nan 8.230 nan 0.000 0.412 271 C N 5.670 124.949 119.300 -0.035 0.000 2.341 271 C HA 0.725 5.219 4.460 0.056 0.000 0.338 271 C C 0.030 175.042 174.990 0.037 0.000 1.257 271 C CA -0.933 58.085 59.018 0.000 0.000 1.883 271 C CB 0.218 27.958 27.740 -0.000 0.000 2.334 271 C HN 0.735 nan 8.230 nan 0.000 0.524 272 L N 2.482 123.753 121.223 0.080 0.000 2.333 272 L HA 0.948 5.322 4.340 0.056 0.000 0.263 272 L C 0.600 177.582 176.870 0.187 0.000 1.014 272 L CA -0.049 54.889 54.840 0.164 0.000 0.820 272 L CB 1.991 44.201 42.059 0.252 0.000 1.352 272 L HN 0.923 nan 8.230 nan 0.000 0.421 273 G N -0.537 108.410 108.800 0.246 0.000 2.565 273 G HA2 0.206 4.199 3.960 0.056 0.000 0.142 273 G HA3 0.206 4.199 3.960 0.056 0.000 0.142 273 G C -0.274 174.743 174.900 0.194 0.000 1.181 273 G CA -0.034 45.175 45.100 0.183 0.000 1.066 273 G HN 0.509 nan 8.290 nan 0.000 0.530 274 K N -0.831 119.647 120.400 0.130 0.000 4.362 274 K HA -0.398 3.955 4.320 0.056 0.000 0.360 274 K C 2.169 178.823 176.600 0.090 0.000 0.683 274 K CA 2.770 59.124 56.287 0.112 0.000 1.248 274 K CB -1.294 31.299 32.500 0.156 0.000 0.915 274 K HN 0.990 nan 8.250 nan 0.000 0.740 275 A N 0.756 123.658 122.820 0.137 0.000 2.238 275 A HA 0.049 4.402 4.320 0.056 0.000 0.208 275 A C 1.703 179.171 177.584 -0.194 0.000 1.177 275 A CA 0.802 52.843 52.037 0.007 0.000 0.804 275 A CB -0.170 18.857 19.000 0.044 0.000 0.823 275 A HN 0.396 nan 8.150 nan 0.000 0.482 276 L N 0.645 121.777 121.223 -0.151 0.000 2.043 276 L HA -0.151 4.223 4.340 0.056 0.000 0.212 276 L C 2.296 178.977 176.870 -0.315 0.000 1.075 276 L CA 2.922 57.520 54.840 -0.403 0.000 0.752 276 L CB -0.690 41.352 42.059 -0.028 0.000 0.891 276 L HN 0.473 nan 8.230 nan 0.000 0.432 277 T N -4.189 110.269 114.554 -0.160 0.000 3.069 277 T HA 0.412 4.795 4.350 0.056 0.000 0.252 277 T C 1.291 175.931 174.700 -0.101 0.000 1.053 277 T CA 0.211 62.242 62.100 -0.116 0.000 0.964 277 T CB -0.071 68.758 68.868 -0.065 0.000 1.005 277 T HN 0.731 nan 8.240 nan 0.000 0.532 278 G N 0.920 109.655 108.800 -0.110 0.000 2.137 278 G HA2 0.115 4.109 3.960 0.056 0.000 0.237 278 G HA3 0.115 4.109 3.960 0.056 0.000 0.237 278 G C 0.992 175.834 174.900 -0.096 0.000 1.002 278 G CA 0.158 45.227 45.100 -0.052 0.000 0.702 278 G HN 1.754 nan 8.290 nan 0.000 0.515 279 G N -1.291 107.459 108.800 -0.083 0.000 2.249 279 G HA2 -0.057 3.936 3.960 0.056 0.000 0.273 279 G HA3 -0.057 3.936 3.960 0.056 0.000 0.273 279 G C 1.376 176.253 174.900 -0.038 0.000 1.036 279 G CA 1.898 46.962 45.100 -0.060 0.000 0.824 279 G HN 2.151 nan 8.290 nan 0.000 0.504 280 T N -3.009 111.524 114.554 -0.034 0.000 2.939 280 T HA 0.495 4.879 4.350 0.056 0.000 0.254 280 T C 1.172 175.866 174.700 -0.010 0.000 1.041 280 T CA 1.576 63.666 62.100 -0.017 0.000 1.142 280 T CB 0.009 68.861 68.868 -0.028 0.000 0.874 280 T HN 1.580 nan 8.240 nan 0.000 0.452 281 M N -0.845 118.743 119.600 -0.020 0.000 2.895 281 M HA 0.490 5.003 4.480 0.056 0.000 0.271 281 M C -1.117 175.169 176.300 -0.025 0.000 1.174 281 M CA -0.945 54.339 55.300 -0.026 0.000 0.816 281 M CB 1.529 34.104 32.600 -0.043 0.000 1.647 281 M HN -0.181 nan 8.290 nan 0.000 0.506 282 T N 1.564 116.100 114.554 -0.029 0.000 2.901 282 T HA 0.610 4.993 4.350 0.056 0.000 0.301 282 T C -1.026 173.664 174.700 -0.018 0.000 1.012 282 T CA 0.052 62.141 62.100 -0.018 0.000 1.135 282 T CB 0.147 69.002 68.868 -0.022 0.000 0.936 282 T HN 0.599 nan 8.240 nan 0.000 0.539 283 L N 3.642 124.868 121.223 0.005 0.000 2.794 283 L HA 0.700 5.073 4.340 0.056 0.000 0.261 283 L C -1.318 175.580 176.870 0.046 0.000 0.989 283 L CA -0.215 54.635 54.840 0.016 0.000 0.900 283 L CB 1.787 43.846 42.059 0.000 0.000 1.473 283 L HN 0.771 nan 8.230 nan 0.000 0.414 284 S N 1.710 117.450 115.700 0.066 0.000 2.588 284 S HA 1.035 5.538 4.470 0.056 0.000 0.269 284 S C -1.490 173.179 174.600 0.116 0.000 1.157 284 S CA -0.072 58.186 58.200 0.097 0.000 0.824 284 S CB 1.577 64.835 63.200 0.096 0.000 1.126 284 S HN 2.005 nan 8.310 nan 0.000 0.464 285 A N 0.915 123.813 122.820 0.130 0.000 2.517 285 A HA 0.779 5.132 4.320 0.056 0.000 0.297 285 A C -0.763 176.885 177.584 0.106 0.000 1.050 285 A CA -0.681 51.436 52.037 0.134 0.000 0.694 285 A CB 1.715 20.790 19.000 0.125 0.000 1.277 285 A HN 0.893 nan 8.150 nan 0.000 0.400 286 T N 2.788 117.412 114.554 0.117 0.000 2.833 286 T HA 0.550 4.933 4.350 0.056 0.000 0.297 286 T C -0.640 174.083 174.700 0.037 0.000 1.015 286 T CA -0.091 62.039 62.100 0.050 0.000 0.963 286 T CB 0.237 69.112 68.868 0.012 0.000 0.955 286 T HN 0.415 nan 8.240 nan 0.000 0.449 287 L N 2.531 123.745 121.223 -0.015 0.000 2.334 287 L HA 0.813 5.186 4.340 0.056 0.000 0.275 287 L C 0.728 177.558 176.870 -0.068 0.000 1.036 287 L CA -0.131 54.689 54.840 -0.033 0.000 0.807 287 L CB 1.914 43.934 42.059 -0.065 0.000 1.231 287 L HN 0.580 nan 8.230 nan 0.000 0.438 288 T N -0.876 113.636 114.554 -0.069 0.000 2.696 288 T HA 0.632 5.016 4.350 0.056 0.000 0.291 288 T C -0.559 174.095 174.700 -0.077 0.000 1.095 288 T CA -0.109 61.934 62.100 -0.095 0.000 1.026 288 T CB 1.362 70.150 68.868 -0.134 0.000 1.390 288 T HN 0.762 nan 8.240 nan 0.000 0.513 289 T N -0.548 113.954 114.554 -0.087 0.000 2.912 289 T HA 0.463 4.846 4.350 0.056 0.000 0.280 289 T C 1.218 175.887 174.700 -0.052 0.000 0.989 289 T CA -0.634 61.427 62.100 -0.065 0.000 0.995 289 T CB 1.190 70.017 68.868 -0.068 0.000 1.077 289 T HN 0.635 nan 8.240 nan 0.000 0.531 290 R N 0.190 120.670 120.500 -0.033 0.000 2.073 290 R HA -0.121 4.252 4.340 0.056 0.000 0.234 290 R C 2.373 178.665 176.300 -0.015 0.000 1.134 290 R CA 1.820 57.908 56.100 -0.020 0.000 0.952 290 R CB -0.505 29.787 30.300 -0.013 0.000 0.850 290 R HN 0.860 nan 8.270 nan 0.000 0.433 291 E N -0.002 120.191 120.200 -0.012 0.000 2.070 291 E HA -0.170 4.213 4.350 0.056 0.000 0.197 291 E C 1.723 178.354 176.600 0.051 0.000 1.004 291 E CA 2.027 58.436 56.400 0.015 0.000 0.805 291 E CB -0.311 29.398 29.700 0.016 0.000 0.744 291 E HN 0.219 nan 8.360 nan 0.000 0.451 292 V N 0.761 120.668 119.914 -0.012 0.000 2.307 292 V HA -0.196 3.957 4.120 0.056 0.000 0.245 292 V C 2.447 178.541 176.094 -0.001 0.000 1.045 292 V CA 1.846 64.139 62.300 -0.012 0.000 1.024 292 V CB -1.050 30.659 31.823 -0.190 0.000 0.651 292 V HN 0.473 nan 8.190 nan 0.000 0.449 293 A N -0.450 122.344 122.820 -0.045 0.000 1.898 293 A HA -0.213 4.141 4.320 0.056 0.000 0.216 293 A C 2.188 179.763 177.584 -0.016 0.000 1.181 293 A CA 1.777 53.783 52.037 -0.051 0.000 0.620 293 A CB -0.405 18.572 19.000 -0.038 0.000 0.819 293 A HN 0.622 nan 8.150 nan 0.000 0.442 294 E N -0.924 119.272 120.200 -0.007 0.000 2.072 294 E HA -0.100 4.283 4.350 0.056 0.000 0.190 294 E C 2.086 178.676 176.600 -0.017 0.000 0.982 294 E CA 1.413 57.809 56.400 -0.006 0.000 0.803 294 E CB -0.288 29.407 29.700 -0.008 0.000 0.755 294 E HN 0.572 nan 8.360 nan 0.000 0.453 295 T N 1.843 116.384 114.554 -0.022 0.000 2.652 295 T HA -0.174 4.210 4.350 0.056 0.000 0.267 295 T C 2.011 176.666 174.700 -0.075 0.000 1.039 295 T CA 1.038 63.084 62.100 -0.091 0.000 1.153 295 T CB -0.309 68.439 68.868 -0.200 0.000 0.863 295 T HN 0.090 nan 8.240 nan 0.000 0.428 296 I N 1.045 121.601 120.570 -0.023 0.000 2.074 296 I HA -0.287 3.916 4.170 0.056 0.000 0.238 296 I C 2.768 178.907 176.117 0.036 0.000 1.037 296 I CA 1.421 62.729 61.300 0.013 0.000 1.301 296 I CB -0.544 37.462 38.000 0.010 0.000 1.016 296 I HN 0.201 nan 8.210 nan 0.000 0.400 297 S N 0.800 116.524 115.700 0.041 0.000 2.372 297 S HA -0.228 4.275 4.470 0.056 0.000 0.227 297 S C 1.526 176.141 174.600 0.025 0.000 1.044 297 S CA 1.928 60.158 58.200 0.050 0.000 1.050 297 S CB -0.505 62.720 63.200 0.041 0.000 0.901 297 S HN 0.450 nan 8.310 nan 0.000 0.447 298 N N 1.241 119.940 118.700 -0.002 0.000 2.521 298 N HA 0.117 4.890 4.740 0.056 0.000 0.188 298 N C 0.837 176.335 175.510 -0.020 0.000 1.146 298 N CA 0.393 53.435 53.050 -0.014 0.000 0.893 298 N CB -0.520 37.949 38.487 -0.030 0.000 0.975 298 N HN 0.392 nan 8.380 nan 0.000 0.451 303 C N -2.065 117.288 119.300 0.087 0.000 3.336 303 C HA 0.858 5.351 4.460 0.056 0.000 0.339 303 C C -1.376 173.746 174.990 0.219 0.000 1.468 303 C CA -1.567 57.533 59.018 0.137 0.000 1.287 303 C CB 0.941 28.743 27.740 0.104 0.000 1.682 303 C HN 0.404 nan 8.230 nan 0.000 0.451 304 F N 2.713 122.715 119.950 0.087 0.000 2.313 304 F HA 0.579 5.140 4.527 0.057 0.000 0.369 304 F C 0.624 176.512 175.800 0.147 0.000 1.109 304 F CA -1.380 56.683 58.000 0.104 0.000 1.132 304 F CB 1.161 40.228 39.000 0.112 0.000 1.291 304 F HN 0.546 nan 8.300 nan 0.000 0.496 305 M N 6.349 125.733 119.600 -0.360 0.000 3.698 305 M HA 0.051 4.564 4.480 0.056 0.000 0.183 305 M C -0.983 175.079 176.300 -0.397 0.000 1.633 305 M CA 0.685 55.808 55.300 -0.295 0.000 1.740 305 M CB -2.235 30.258 32.600 -0.178 0.000 1.191 305 M HN 0.599 nan 8.290 nan 0.000 0.535 306 H N -1.398 117.430 119.070 -0.404 0.000 3.086 306 H HA 0.578 5.168 4.556 0.057 0.000 0.353 306 H C -0.376 175.078 175.328 0.211 0.000 1.134 306 H CA -0.319 55.606 56.048 -0.205 0.000 1.248 306 H CB 1.572 30.996 29.762 -0.564 0.000 1.878 306 H HN 0.432 nan 8.280 nan 0.000 0.527 307 G N 4.465 113.360 108.800 0.158 0.000 3.748 307 G HA2 0.195 4.188 3.960 0.056 0.000 0.292 307 G HA3 0.195 4.188 3.960 0.056 0.000 0.292 307 G C -2.954 172.024 174.900 0.129 0.000 3.340 307 G CA -0.879 44.356 45.100 0.226 0.000 0.603 307 G HN 0.390 nan 8.290 nan 0.000 0.290 308 P HA 0.166 nan 4.420 nan 0.000 0.266 308 P C 1.407 178.760 177.300 0.089 0.000 1.193 308 P CA 0.001 63.191 63.100 0.151 0.000 0.770 308 P CB 0.919 32.754 31.700 0.224 0.000 0.836 309 T N 1.055 115.630 114.554 0.035 0.000 2.665 309 T HA -0.144 4.239 4.350 0.056 0.000 0.268 309 T C 0.863 175.455 174.700 -0.180 0.000 1.035 309 T CA 1.621 63.653 62.100 -0.113 0.000 1.151 309 T CB -0.597 68.138 68.868 -0.221 0.000 0.862 309 T HN 0.366 nan 8.240 nan 0.000 0.438 310 F N 0.624 120.583 119.950 0.015 0.000 2.660 310 F HA 0.440 5.000 4.527 0.055 0.000 0.297 310 F C 0.686 176.512 175.800 0.043 0.000 1.132 310 F CA -0.653 57.319 58.000 -0.046 0.000 1.372 310 F CB -0.628 38.189 39.000 -0.304 0.000 1.003 310 F HN 0.096 nan 8.300 nan 0.000 0.524 311 M N 0.523 120.215 119.600 0.154 0.000 2.255 311 M HA 0.141 4.655 4.480 0.056 0.000 0.356 311 M C 1.428 177.602 176.300 -0.209 0.000 1.338 311 M CA 1.556 56.855 55.300 -0.001 0.000 0.962 311 M CB 0.156 32.746 32.600 -0.018 0.000 1.877 311 M HN 0.560 nan 8.290 nan 0.000 0.463 312 G N 3.328 111.888 108.800 -0.400 0.000 2.168 312 G HA2 -0.360 3.633 3.960 0.056 0.000 0.263 312 G HA3 -0.360 3.633 3.960 0.056 0.000 0.263 312 G C 0.071 174.870 174.900 -0.168 0.000 0.977 312 G CA 0.629 45.318 45.100 -0.685 0.000 0.659 312 G HN 1.050 nan 8.290 nan 0.000 0.533 313 N N 1.176 119.906 118.700 0.050 0.000 1.916 313 N HA 0.077 4.851 4.740 0.056 0.000 0.307 313 N C -0.251 175.317 175.510 0.098 0.000 1.322 313 N CA 0.264 53.451 53.050 0.229 0.000 0.808 313 N CB 0.536 39.119 38.487 0.160 0.000 1.056 313 N HN 0.193 nan 8.380 nan 0.000 0.499 314 P HA -0.218 nan 4.420 nan 0.000 0.215 314 P C 1.488 178.781 177.300 -0.013 0.000 1.163 314 P CA 0.838 63.856 63.100 -0.136 0.000 0.894 314 P CB 0.066 31.573 31.700 -0.322 0.000 0.791 315 L N -0.517 120.712 121.223 0.010 0.000 2.017 315 L HA -0.112 4.262 4.340 0.056 0.000 0.208 315 L C 2.215 179.080 176.870 -0.008 0.000 1.073 315 L CA 2.226 57.065 54.840 -0.001 0.000 0.745 315 L CB -1.616 40.439 42.059 -0.007 0.000 0.894 315 L HN -0.115 nan 8.230 nan 0.000 0.432 316 A N -1.528 121.286 122.820 -0.009 0.000 1.930 316 A HA -0.207 4.146 4.320 0.056 0.000 0.217 316 A C 2.387 179.964 177.584 -0.012 0.000 1.175 316 A CA 1.659 53.684 52.037 -0.020 0.000 0.627 316 A CB -1.432 17.552 19.000 -0.027 0.000 0.815 316 A HN 0.629 nan 8.150 nan 0.000 0.443 317 C N -0.974 118.330 119.300 0.008 0.000 2.429 317 C HA 0.037 4.531 4.460 0.056 0.000 0.277 317 C C 3.305 178.300 174.990 0.009 0.000 1.262 317 C CA 0.790 59.818 59.018 0.016 0.000 1.733 317 C CB -1.332 26.443 27.740 0.058 0.000 2.010 317 C HN 0.704 nan 8.230 nan 0.000 0.483 318 A N 0.474 123.301 122.820 0.012 0.000 1.933 318 A HA 0.069 4.423 4.320 0.056 0.000 0.218 318 A C 2.346 179.917 177.584 -0.023 0.000 1.175 318 A CA 2.064 54.102 52.037 0.001 0.000 0.628 318 A CB -0.820 18.182 19.000 0.002 0.000 0.814 318 A HN 0.569 nan 8.150 nan 0.000 0.444 319 A N -0.028 122.773 122.820 -0.031 0.000 1.858 319 A HA 0.170 4.523 4.320 0.056 0.000 0.216 319 A C 2.545 180.083 177.584 -0.076 0.000 1.190 319 A CA 2.134 54.140 52.037 -0.051 0.000 0.617 319 A CB -1.173 17.799 19.000 -0.046 0.000 0.827 319 A HN 1.099 nan 8.150 nan 0.000 0.443 320 A N 0.251 123.028 122.820 -0.072 0.000 1.908 320 A HA -0.249 4.104 4.320 0.056 0.000 0.218 320 A C 1.954 179.482 177.584 -0.093 0.000 1.181 320 A CA 1.995 53.971 52.037 -0.101 0.000 0.627 320 A CB -0.742 18.208 19.000 -0.083 0.000 0.818 320 A HN 0.555 nan 8.150 nan 0.000 0.445 321 N N 0.371 119.040 118.700 -0.052 0.000 2.069 321 N HA -0.141 4.632 4.740 0.056 0.000 0.191 321 N C 1.896 177.370 175.510 -0.061 0.000 1.031 321 N CA 1.706 54.734 53.050 -0.036 0.000 0.852 321 N CB -0.622 37.861 38.487 -0.008 0.000 1.018 321 N HN 0.480 nan 8.380 nan 0.000 0.423 322 A N 0.021 122.795 122.820 -0.078 0.000 1.933 322 A HA -0.109 4.244 4.320 0.056 0.000 0.218 322 A C 2.448 179.913 177.584 -0.200 0.000 1.175 322 A CA 1.913 53.883 52.037 -0.112 0.000 0.628 322 A CB -0.744 18.195 19.000 -0.103 0.000 0.814 322 A HN 0.342 nan 8.150 nan 0.000 0.444 323 S N -0.701 114.871 115.700 -0.213 0.000 2.387 323 S HA -0.001 4.502 4.470 0.056 0.000 0.226 323 S C 1.872 176.376 174.600 -0.159 0.000 1.026 323 S CA 1.059 59.102 58.200 -0.263 0.000 0.972 323 S CB -0.395 62.723 63.200 -0.136 0.000 0.814 323 S HN 0.500 nan 8.310 nan 0.000 0.477 324 L N 0.868 122.014 121.223 -0.129 0.000 2.156 324 L HA 0.045 4.419 4.340 0.056 0.000 0.208 324 L C 2.926 179.792 176.870 -0.007 0.000 1.095 324 L CA 1.034 55.836 54.840 -0.063 0.000 0.770 324 L CB -0.734 41.303 42.059 -0.037 0.000 0.914 324 L HN 0.420 nan 8.230 nan 0.000 0.439 325 A N 0.576 123.375 122.820 -0.034 0.000 1.898 325 A HA -0.165 4.188 4.320 0.056 0.000 0.216 325 A C 2.165 179.745 177.584 -0.007 0.000 1.181 325 A CA 1.259 53.290 52.037 -0.010 0.000 0.620 325 A CB -0.525 18.459 19.000 -0.026 0.000 0.819 325 A HN 0.327 nan 8.150 nan 0.000 0.442 326 I N -0.176 120.342 120.570 -0.087 0.000 2.208 326 I HA -0.274 3.930 4.170 0.056 0.000 0.245 326 I C 2.152 178.338 176.117 0.114 0.000 1.097 326 I CA 1.217 62.472 61.300 -0.074 0.000 1.363 326 I CB -0.380 37.383 38.000 -0.394 0.000 1.051 326 I HN 0.280 nan 8.210 nan 0.000 0.413 327 L N 0.207 121.523 121.223 0.154 0.000 2.275 327 L HA -0.151 4.223 4.340 0.056 0.000 0.215 327 L C 2.293 179.346 176.870 0.304 0.000 1.119 327 L CA 1.010 56.019 54.840 0.281 0.000 0.790 327 L CB -0.628 41.495 42.059 0.108 0.000 0.919 327 L HN 0.265 nan 8.230 nan 0.000 0.443 328 E N 0.123 120.434 120.200 0.184 0.000 2.204 328 E HA -0.199 4.185 4.350 0.056 0.000 0.195 328 E C 2.336 179.029 176.600 0.155 0.000 0.990 328 E CA 1.358 57.857 56.400 0.165 0.000 0.821 328 E CB -0.058 29.706 29.700 0.107 0.000 0.750 328 E HN 0.550 nan 8.360 nan 0.000 0.477 329 S N -0.431 115.356 115.700 0.144 0.000 2.400 329 S HA -0.125 4.379 4.470 0.056 0.000 0.232 329 S C 1.849 176.500 174.600 0.085 0.000 1.025 329 S CA 1.282 59.545 58.200 0.105 0.000 0.993 329 S CB -0.237 63.023 63.200 0.099 0.000 0.808 329 S HN 0.438 nan 8.310 nan 0.000 0.478 330 G N 0.904 109.781 108.800 0.128 0.000 2.213 330 G HA2 -0.263 3.731 3.960 0.056 0.000 0.236 330 G HA3 -0.263 3.731 3.960 0.056 0.000 0.236 330 G C 0.466 175.208 174.900 -0.263 0.000 0.991 330 G CA 0.455 45.522 45.100 -0.055 0.000 0.629 330 G HN 0.504 nan 8.290 nan 0.000 0.517 331 D N 0.404 120.776 120.400 -0.046 0.000 2.239 331 D HA -0.126 4.547 4.640 0.056 0.000 0.202 331 D C 2.262 178.535 176.300 -0.045 0.000 0.993 331 D CA 1.545 55.526 54.000 -0.033 0.000 0.874 331 D CB -0.472 40.375 40.800 0.080 0.000 0.922 331 D HN 0.878 nan 8.370 nan 0.000 0.464 332 W N 1.429 122.759 121.300 0.050 0.000 2.374 332 W HA -0.156 4.515 4.660 0.019 0.000 0.288 332 W C 1.415 177.867 176.519 -0.112 0.000 1.218 332 W CA 0.477 57.819 57.345 -0.006 0.000 1.245 332 W CB -0.931 28.556 29.460 0.046 0.000 1.126 332 W HN 0.079 nan 8.180 nan 0.000 0.545 333 Q N 0.888 120.034 119.800 -1.090 0.000 1.993 333 Q HA -0.283 4.091 4.340 0.056 0.000 0.202 333 Q C 2.288 178.066 176.000 -0.371 0.000 0.984 333 Q CA 2.059 57.316 55.803 -0.909 0.000 0.837 333 Q CB -0.688 27.443 28.738 -1.011 0.000 0.902 333 Q HN 0.194 nan 8.270 nan 0.000 0.423 334 Q N 1.127 120.754 119.800 -0.287 0.000 2.084 334 Q HA -0.180 4.193 4.340 0.056 0.000 0.202 334 Q C 1.923 177.867 176.000 -0.093 0.000 0.978 334 Q CA 1.741 57.452 55.803 -0.154 0.000 0.844 334 Q CB -0.081 28.588 28.738 -0.114 0.000 0.898 334 Q HN 0.366 nan 8.270 nan 0.000 0.426 335 Q N -1.238 118.523 119.800 -0.064 0.000 2.061 335 Q HA -0.127 4.246 4.340 0.056 0.000 0.204 335 Q C 2.050 178.033 176.000 -0.028 0.000 0.984 335 Q CA 1.841 57.643 55.803 -0.001 0.000 0.846 335 Q CB -0.068 28.722 28.738 0.086 0.000 0.902 335 Q HN 0.245 nan 8.270 nan 0.000 0.421 336 V N 0.549 120.413 119.914 -0.083 0.000 2.427 336 V HA -0.239 3.914 4.120 0.056 0.000 0.248 336 V C 2.134 178.192 176.094 -0.060 0.000 1.051 336 V CA 1.559 63.794 62.300 -0.109 0.000 1.048 336 V CB -0.864 30.857 31.823 -0.170 0.000 0.666 336 V HN 0.415 nan 8.190 nan 0.000 0.456 337 A N 0.138 122.917 122.820 -0.070 0.000 1.883 337 A HA -0.254 4.100 4.320 0.056 0.000 0.217 337 A C 1.976 179.537 177.584 -0.038 0.000 1.186 337 A CA 2.116 54.118 52.037 -0.058 0.000 0.624 337 A CB -0.573 18.379 19.000 -0.081 0.000 0.822 337 A HN 0.543 nan 8.150 nan 0.000 0.444 338 D N -0.305 120.075 120.400 -0.033 0.000 2.183 338 D HA -0.036 4.637 4.640 0.056 0.000 0.203 338 D C 1.797 178.095 176.300 -0.003 0.000 0.969 338 D CA 0.820 54.811 54.000 -0.016 0.000 0.842 338 D CB -0.271 40.523 40.800 -0.010 0.000 0.957 338 D HN 0.523 nan 8.370 nan 0.000 0.484 339 I N 0.940 121.511 120.570 0.001 0.000 2.252 339 I HA -0.192 4.011 4.170 0.056 0.000 0.245 339 I C 2.459 178.580 176.117 0.007 0.000 1.102 339 I CA 0.888 62.197 61.300 0.015 0.000 1.385 339 I CB -0.042 37.978 38.000 0.034 0.000 1.064 339 I HN -0.046 nan 8.210 nan 0.000 0.414 340 E N 0.762 120.959 120.200 -0.004 0.000 2.058 340 E HA -0.213 4.170 4.350 0.056 0.000 0.194 340 E C 2.340 178.938 176.600 -0.004 0.000 0.997 340 E CA 1.635 58.032 56.400 -0.005 0.000 0.801 340 E CB 0.111 29.803 29.700 -0.013 0.000 0.746 340 E HN 0.233 nan 8.360 nan 0.000 0.450 341 V N 1.050 120.960 119.914 -0.008 0.000 2.255 341 V HA -0.303 3.850 4.120 0.056 0.000 0.247 341 V C 2.571 178.665 176.094 0.001 0.000 1.051 341 V CA 2.301 64.598 62.300 -0.006 0.000 1.018 341 V CB -0.591 31.226 31.823 -0.009 0.000 0.641 341 V HN 0.394 nan 8.190 nan 0.000 0.445 342 Q N -0.885 118.917 119.800 0.004 0.000 2.226 342 Q HA -0.162 4.211 4.340 0.056 0.000 0.204 342 Q C 2.177 178.184 176.000 0.011 0.000 0.975 342 Q CA 1.400 57.208 55.803 0.008 0.000 0.866 342 Q CB -0.063 28.681 28.738 0.011 0.000 0.915 342 Q HN 0.611 nan 8.270 nan 0.000 0.440 343 L N -0.679 120.551 121.223 0.011 0.000 2.179 343 L HA -0.101 4.273 4.340 0.056 0.000 0.208 343 L C 2.530 179.409 176.870 0.014 0.000 1.096 343 L CA 0.686 55.534 54.840 0.014 0.000 0.779 343 L CB -0.238 41.830 42.059 0.015 0.000 0.922 343 L HN 0.123 nan 8.230 nan 0.000 0.443 344 R N 0.160 120.666 120.500 0.010 0.000 2.073 344 R HA -0.193 4.181 4.340 0.056 0.000 0.234 344 R C 2.236 178.543 176.300 0.012 0.000 1.134 344 R CA 1.634 57.740 56.100 0.010 0.000 0.952 344 R CB -0.036 30.267 30.300 0.005 0.000 0.850 344 R HN 0.284 nan 8.270 nan 0.000 0.433 345 E N 0.159 120.365 120.200 0.010 0.000 2.031 345 E HA -0.225 4.159 4.350 0.056 0.000 0.193 345 E C 1.900 178.509 176.600 0.015 0.000 0.994 345 E CA 1.499 57.906 56.400 0.011 0.000 0.800 345 E CB 0.158 29.864 29.700 0.009 0.000 0.752 345 E HN 0.327 nan 8.360 nan 0.000 0.447 346 Q N -0.452 119.358 119.800 0.017 0.000 2.435 346 Q HA -0.002 4.372 4.340 0.056 0.000 0.207 346 Q C 1.709 177.725 176.000 0.027 0.000 0.956 346 Q CA 0.508 56.324 55.803 0.021 0.000 0.917 346 Q CB 0.300 29.049 28.738 0.020 0.000 0.997 346 Q HN 0.312 nan 8.270 nan 0.000 0.497 347 L N -0.875 120.363 121.223 0.026 0.000 2.616 347 L HA 0.214 4.587 4.340 0.056 0.000 0.229 347 L C 2.131 179.019 176.870 0.031 0.000 1.110 347 L CA 0.038 54.897 54.840 0.033 0.000 0.884 347 L CB -0.167 41.912 42.059 0.033 0.000 1.115 347 L HN 0.125 nan 8.230 nan 0.000 0.481 348 A N 1.654 124.489 122.820 0.024 0.000 1.884 348 A HA -0.181 4.173 4.320 0.056 0.000 0.219 348 A C -0.133 177.465 177.584 0.022 0.000 1.197 348 A CA 2.012 54.062 52.037 0.021 0.000 0.637 348 A CB -1.844 17.166 19.000 0.017 0.000 0.827 348 A HN 0.254 nan 8.150 nan 0.000 0.450 349 P HA -0.140 nan 4.420 nan 0.000 0.218 349 P C 1.513 178.830 177.300 0.028 0.000 1.146 349 P CA 1.766 64.881 63.100 0.025 0.000 0.813 349 P CB -0.199 31.519 31.700 0.030 0.000 0.778 350 A N 0.052 122.893 122.820 0.036 0.000 2.076 350 A HA -0.197 4.157 4.320 0.056 0.000 0.220 350 A C 2.102 179.701 177.584 0.025 0.000 1.160 350 A CA 1.104 53.165 52.037 0.040 0.000 0.653 350 A CB -0.964 18.069 19.000 0.055 0.000 0.801 350 A HN 0.139 nan 8.150 nan 0.000 0.455 351 R N -0.176 120.336 120.500 0.020 0.000 2.285 351 R HA -0.070 4.304 4.340 0.056 0.000 0.213 351 R C 0.244 176.547 176.300 0.005 0.000 1.068 351 R CA 1.151 57.258 56.100 0.012 0.000 1.004 351 R CB -0.129 30.178 30.300 0.013 0.000 0.873 351 R HN 0.512 nan 8.270 nan 0.000 0.467 352 D N 0.120 120.524 120.400 0.006 0.000 2.379 352 D HA 0.099 4.772 4.640 0.056 0.000 0.208 352 D C 0.314 176.609 176.300 -0.008 0.000 1.065 352 D CA 0.125 54.125 54.000 -0.001 0.000 0.848 352 D CB 0.453 41.255 40.800 0.003 0.000 0.949 352 D HN 0.099 nan 8.370 nan 0.000 0.509 353 A N 1.345 124.161 122.820 -0.007 0.000 2.371 353 A HA 0.174 4.527 4.320 0.056 0.000 0.257 353 A C 1.274 178.826 177.584 -0.054 0.000 1.089 353 A CA -0.289 51.735 52.037 -0.022 0.000 0.794 353 A CB 0.443 19.440 19.000 -0.005 0.000 1.029 353 A HN 0.103 nan 8.150 nan 0.000 0.488 354 E N 1.622 121.774 120.200 -0.080 0.000 2.347 354 E HA -0.122 4.261 4.350 0.056 0.000 0.196 354 E C 0.844 177.331 176.600 -0.187 0.000 1.008 354 E CA 0.826 57.158 56.400 -0.113 0.000 0.852 354 E CB -0.183 29.450 29.700 -0.111 0.000 0.783 354 E HN 0.563 nan 8.360 nan 0.000 0.505 355 M N 1.155 120.601 119.600 -0.256 0.000 2.541 355 M HA 0.143 4.656 4.480 0.056 0.000 0.252 355 M C 0.248 176.376 176.300 -0.286 0.000 1.125 355 M CA 0.162 55.187 55.300 -0.459 0.000 1.091 355 M CB 0.146 32.200 32.600 -0.910 0.000 1.420 355 M HN -0.069 nan 8.290 nan 0.000 0.486 356 V N 0.677 120.509 119.914 -0.137 0.000 2.546 356 V HA 0.382 4.535 4.120 0.056 0.000 0.284 356 V C 1.190 177.262 176.094 -0.037 0.000 1.050 356 V CA -0.018 62.249 62.300 -0.055 0.000 0.981 356 V CB 1.104 32.920 31.823 -0.012 0.000 0.990 356 V HN 0.362 nan 8.190 nan 0.000 0.474 357 A N 3.086 125.898 122.820 -0.013 0.000 2.108 357 A HA 0.407 4.761 4.320 0.056 0.000 0.206 357 A C 0.447 178.034 177.584 0.005 0.000 1.212 357 A CA 0.643 52.678 52.037 -0.004 0.000 0.843 357 A CB 0.206 19.207 19.000 0.002 0.000 0.902 357 A HN 0.827 nan 8.150 nan 0.000 0.477 358 D N -2.656 117.752 120.400 0.013 0.000 2.720 358 D HA 0.414 5.088 4.640 0.056 0.000 0.239 358 D C -1.889 174.426 176.300 0.025 0.000 1.218 358 D CA -0.141 53.870 54.000 0.017 0.000 0.748 358 D CB 1.698 42.508 40.800 0.017 0.000 1.387 358 D HN -0.016 nan 8.370 nan 0.000 0.438 359 V N 2.949 122.877 119.914 0.024 0.000 2.483 359 V HA 0.690 4.843 4.120 0.056 0.000 0.297 359 V C -0.614 175.494 176.094 0.023 0.000 1.027 359 V CA -0.610 61.707 62.300 0.028 0.000 0.855 359 V CB 1.574 33.414 31.823 0.028 0.000 0.995 359 V HN 0.609 nan 8.190 nan 0.000 0.424 360 R N 3.679 124.193 120.500 0.022 0.000 2.621 360 R HA 0.936 5.309 4.340 0.056 0.000 0.284 360 R C -2.002 174.304 176.300 0.010 0.000 0.998 360 R CA -0.812 55.296 56.100 0.014 0.000 0.895 360 R CB 2.326 32.633 30.300 0.011 0.000 1.195 360 R HN 0.325 nan 8.270 nan 0.000 0.450 361 V N 3.098 123.014 119.914 0.005 0.000 2.841 361 V HA 0.610 4.763 4.120 0.056 0.000 0.310 361 V C -1.376 174.713 176.094 -0.008 0.000 1.090 361 V CA -0.876 61.424 62.300 0.001 0.000 0.930 361 V CB 2.138 33.964 31.823 0.006 0.000 1.014 361 V HN 0.705 nan 8.190 nan 0.000 0.425 362 L N 3.639 124.854 121.223 -0.013 0.000 2.614 362 L HA 0.793 5.167 4.340 0.056 0.000 0.264 362 L C 0.318 177.182 176.870 -0.009 0.000 0.940 362 L CA 1.273 56.106 54.840 -0.011 0.000 0.903 362 L CB 1.487 43.535 42.059 -0.018 0.000 1.306 362 L HN 1.108 nan 8.230 nan 0.000 0.410 363 G N 3.843 112.643 108.800 0.000 0.000 2.651 363 G HA2 -0.168 3.826 3.960 0.056 0.000 0.315 363 G HA3 -0.168 3.826 3.960 0.056 0.000 0.315 363 G C 0.536 175.429 174.900 -0.012 0.000 1.258 363 G CA 0.468 45.564 45.100 -0.006 0.000 1.002 363 G HN 1.893 nan 8.290 nan 0.000 0.551 364 A N -0.154 122.660 122.820 -0.010 0.000 3.012 364 A HA 0.678 5.032 4.320 0.056 0.000 0.295 364 A C 0.383 177.988 177.584 0.035 0.000 1.338 364 A CA 0.003 52.060 52.037 0.033 0.000 0.981 364 A CB -0.373 18.686 19.000 0.098 0.000 1.091 364 A HN 0.674 nan 8.150 nan 0.000 0.602 365 I N 0.748 121.317 120.570 -0.001 0.000 2.420 365 I HA 0.418 4.621 4.170 0.056 0.000 0.282 365 I C 0.431 176.549 176.117 0.001 0.000 1.019 365 I CA -0.466 60.820 61.300 -0.024 0.000 1.130 365 I CB 1.953 39.897 38.000 -0.093 0.000 1.262 365 I HN 0.279 nan 8.210 nan 0.000 0.454 366 G N 6.086 114.907 108.800 0.034 0.000 2.437 366 G HA2 0.608 4.601 3.960 0.056 0.000 0.315 366 G HA3 0.608 4.601 3.960 0.056 0.000 0.315 366 G C -0.851 174.095 174.900 0.076 0.000 1.210 366 G CA -0.318 44.805 45.100 0.039 0.000 0.943 366 G HN 0.304 nan 8.290 nan 0.000 0.471 367 V N 2.643 122.595 119.914 0.064 0.000 2.555 367 V HA 0.508 4.661 4.120 0.056 0.000 0.302 367 V C -0.338 175.803 176.094 0.078 0.000 1.038 367 V CA -0.747 61.610 62.300 0.095 0.000 0.887 367 V CB 1.987 33.835 31.823 0.043 0.000 0.991 367 V HN 0.489 nan 8.190 nan 0.000 0.434 368 V N 4.022 123.998 119.914 0.103 0.000 2.349 368 V HA 0.379 4.532 4.120 0.056 0.000 0.284 368 V C -0.025 176.129 176.094 0.100 0.000 1.014 368 V CA -0.520 61.835 62.300 0.093 0.000 0.826 368 V CB 1.480 33.367 31.823 0.105 0.000 1.009 368 V HN 0.963 nan 8.190 nan 0.000 0.431 369 E N 3.460 123.700 120.200 0.067 0.000 2.249 369 E HA 0.536 4.919 4.350 0.056 0.000 0.280 369 E C -0.073 176.559 176.600 0.054 0.000 1.016 369 E CA -0.380 56.051 56.400 0.052 0.000 0.830 369 E CB 1.368 31.081 29.700 0.021 0.000 1.081 369 E HN 0.790 nan 8.360 nan 0.000 0.395 370 T N 0.404 115.002 114.554 0.072 0.000 2.948 370 T HA 0.229 4.612 4.350 0.056 0.000 0.285 370 T C 1.210 175.931 174.700 0.035 0.000 1.019 370 T CA -0.142 61.990 62.100 0.054 0.000 1.013 370 T CB 1.468 70.442 68.868 0.176 0.000 1.117 370 T HN 0.538 nan 8.240 nan 0.000 0.533 371 T N -1.934 112.628 114.554 0.013 0.000 2.937 371 T HA 0.084 4.467 4.350 0.056 0.000 0.260 371 T C 0.328 175.138 174.700 0.183 0.000 1.051 371 T CA 0.709 62.876 62.100 0.113 0.000 1.141 371 T CB -0.492 68.473 68.868 0.161 0.000 0.879 371 T HN 0.733 nan 8.240 nan 0.000 0.459 372 H N 1.510 120.546 119.070 -0.057 0.000 2.621 372 H HA 0.573 5.162 4.556 0.055 0.000 0.360 372 H C -2.851 172.595 175.328 0.197 0.000 1.163 372 H CA -2.618 53.462 56.048 0.053 0.000 1.194 372 H CB 1.164 30.958 29.762 0.054 0.000 1.649 372 H HN 0.052 nan 8.280 nan 0.000 0.532 373 P HA 0.022 nan 4.420 nan 0.000 0.271 373 P C -0.184 177.263 177.300 0.245 0.000 1.216 373 P CA -0.412 62.798 63.100 0.183 0.000 0.771 373 P CB 0.547 32.302 31.700 0.091 0.000 0.864 374 V N 0.342 120.343 119.914 0.145 0.000 3.133 374 V HA 0.353 4.506 4.120 0.056 0.000 0.305 374 V C 0.390 176.463 176.094 -0.034 0.000 1.084 374 V CA -0.579 61.685 62.300 -0.060 0.000 1.089 374 V CB 0.575 32.314 31.823 -0.139 0.000 1.073 374 V HN 0.529 nan 8.190 nan 0.000 0.477 375 N N 4.053 122.694 118.700 -0.099 0.000 2.589 375 N HA 0.281 5.054 4.740 0.056 0.000 0.232 375 N C 0.642 176.122 175.510 -0.051 0.000 1.015 375 N CA -0.488 52.543 53.050 -0.031 0.000 0.931 375 N CB 0.813 39.296 38.487 -0.006 0.000 1.150 375 N HN 0.789 nan 8.380 nan 0.000 0.512 376 M N 1.691 121.285 119.600 -0.010 0.000 2.073 376 M HA -0.196 4.318 4.480 0.056 0.000 0.258 376 M C 1.844 178.138 176.300 -0.010 0.000 1.070 376 M CA 1.789 57.087 55.300 -0.002 0.000 1.103 376 M CB -1.301 31.334 32.600 0.058 0.000 1.321 376 M HN 0.637 nan 8.290 nan 0.000 0.405 377 A N 0.491 123.323 122.820 0.020 0.000 1.851 377 A HA -0.082 4.272 4.320 0.056 0.000 0.216 377 A C 2.448 180.043 177.584 0.018 0.000 1.195 377 A CA 2.615 54.674 52.037 0.036 0.000 0.622 377 A CB -1.131 17.891 19.000 0.037 0.000 0.831 377 A HN 0.529 nan 8.150 nan 0.000 0.444 378 A N -1.190 121.637 122.820 0.012 0.000 1.930 378 A HA 0.025 4.378 4.320 0.056 0.000 0.217 378 A C 2.119 179.584 177.584 -0.198 0.000 1.175 378 A CA 1.744 53.797 52.037 0.027 0.000 0.627 378 A CB -0.500 18.595 19.000 0.158 0.000 0.815 378 A HN 0.605 nan 8.150 nan 0.000 0.443 379 L N -0.649 120.386 121.223 -0.313 0.000 2.072 379 L HA -0.078 4.295 4.340 0.056 0.000 0.205 379 L C 2.409 178.903 176.870 -0.626 0.000 1.079 379 L CA 2.433 56.845 54.840 -0.713 0.000 0.752 379 L CB -0.941 40.782 42.059 -0.559 0.000 0.906 379 L HN 0.465 nan 8.230 nan 0.000 0.436 380 Q N 0.176 119.818 119.800 -0.263 0.000 2.077 380 Q HA -0.304 4.069 4.340 0.056 0.000 0.206 380 Q C 2.335 178.239 176.000 -0.160 0.000 0.989 380 Q CA 2.515 58.220 55.803 -0.162 0.000 0.853 380 Q CB -0.255 28.460 28.738 -0.039 0.000 0.907 380 Q HN 0.518 nan 8.270 nan 0.000 0.418 381 K N -1.017 119.348 120.400 -0.058 0.000 2.032 381 K HA -0.187 4.166 4.320 0.056 0.000 0.209 381 K C 1.867 178.411 176.600 -0.093 0.000 1.048 381 K CA 1.482 57.788 56.287 0.032 0.000 0.927 381 K CB -0.543 32.024 32.500 0.111 0.000 0.712 381 K HN 0.284 nan 8.250 nan 0.000 0.441 382 F N 0.698 120.400 119.950 -0.414 0.000 2.095 382 F HA -0.185 4.375 4.527 0.055 0.000 0.298 382 F C 1.486 177.059 175.800 -0.378 0.000 1.104 382 F CA 1.523 59.208 58.000 -0.526 0.000 1.232 382 F CB -0.438 37.836 39.000 -1.211 0.000 0.987 382 F HN -0.005 nan 8.300 nan 0.000 0.475 383 F N 0.245 119.870 119.950 -0.542 0.000 2.102 383 F HA -0.153 4.408 4.527 0.057 0.000 0.298 383 F C 2.517 178.062 175.800 -0.424 0.000 1.105 383 F CA 1.349 59.018 58.000 -0.552 0.000 1.239 383 F CB -1.602 37.149 39.000 -0.415 0.000 0.991 383 F HN -0.179 nan 8.300 nan 0.000 0.474 384 V N 0.060 119.865 119.914 -0.182 0.000 2.332 384 V HA -0.298 3.856 4.120 0.056 0.000 0.248 384 V C 2.138 178.141 176.094 -0.152 0.000 1.055 384 V CA 2.064 64.251 62.300 -0.189 0.000 1.038 384 V CB -0.705 30.899 31.823 -0.365 0.000 0.651 384 V HN 0.336 nan 8.190 nan 0.000 0.450 385 E N -0.396 119.702 120.200 -0.171 0.000 2.268 385 E HA -0.191 4.192 4.350 0.056 0.000 0.195 385 E C 2.100 178.593 176.600 -0.177 0.000 0.995 385 E CA 0.755 57.075 56.400 -0.134 0.000 0.836 385 E CB -0.064 29.586 29.700 -0.084 0.000 0.763 385 E HN 0.584 nan 8.360 nan 0.000 0.491 386 Q N -0.746 118.882 119.800 -0.286 0.000 2.444 386 Q HA 0.056 4.430 4.340 0.056 0.000 0.206 386 Q C 1.115 177.038 176.000 -0.129 0.000 0.948 386 Q CA 0.794 56.459 55.803 -0.231 0.000 0.946 386 Q CB 0.962 29.507 28.738 -0.321 0.000 1.027 386 Q HN 0.382 nan 8.270 nan 0.000 0.513 387 G N 0.864 109.601 108.800 -0.106 0.000 2.137 387 G HA2 -0.238 3.755 3.960 0.056 0.000 0.237 387 G HA3 -0.238 3.755 3.960 0.056 0.000 0.237 387 G C 0.146 175.012 174.900 -0.056 0.000 1.002 387 G CA 0.364 45.424 45.100 -0.068 0.000 0.702 387 G HN 0.376 nan 8.290 nan 0.000 0.515 388 V N -4.109 115.765 119.914 -0.067 0.000 2.962 388 V HA 0.870 5.023 4.120 0.056 0.000 0.313 388 V C -0.147 175.936 176.094 -0.018 0.000 1.099 388 V CA -1.595 60.669 62.300 -0.061 0.000 0.971 388 V CB 2.224 33.964 31.823 -0.138 0.000 1.028 388 V HN 0.673 nan 8.190 nan 0.000 0.430 389 W N 5.526 126.700 121.300 -0.209 0.000 2.299 389 W HA 0.759 5.452 4.660 0.054 0.000 0.319 389 W C -1.936 174.426 176.519 -0.261 0.000 1.008 389 W CA -0.767 56.444 57.345 -0.223 0.000 1.384 389 W CB 1.343 30.685 29.460 -0.196 0.000 1.220 389 W HN 0.633 nan 8.180 nan 0.000 0.402 390 I N 6.115 126.133 120.570 -0.920 0.000 2.533 390 I HA 0.366 4.570 4.170 0.056 0.000 0.290 390 I C -0.068 175.503 176.117 -0.909 0.000 1.056 390 I CA -0.955 59.811 61.300 -0.890 0.000 1.057 390 I CB 2.619 39.923 38.000 -1.160 0.000 1.240 390 I HN 0.254 nan 8.210 nan 0.000 0.423 391 R N 7.806 127.884 120.500 -0.704 0.000 2.312 391 R HA 0.453 4.827 4.340 0.056 0.000 0.310 391 R C -2.606 173.596 176.300 -0.162 0.000 1.064 391 R CA -1.497 54.335 56.100 -0.446 0.000 0.983 391 R CB 1.245 31.323 30.300 -0.369 0.000 1.139 391 R HN 0.275 nan 8.270 nan 0.000 0.536 392 P HA 0.138 nan 4.420 nan 0.000 0.280 392 P C -0.891 176.617 177.300 0.348 0.000 1.278 392 P CA -0.025 63.150 63.100 0.126 0.000 0.787 392 P CB 0.344 32.124 31.700 0.133 0.000 1.163 393 F N -2.464 117.582 119.950 0.159 0.000 2.730 393 F HA 0.427 4.986 4.527 0.054 0.000 0.319 393 F C 0.114 175.998 175.800 0.140 0.000 1.020 393 F CA 0.552 58.648 58.000 0.160 0.000 1.136 393 F CB 0.108 39.248 39.000 0.232 0.000 1.411 393 F HN 0.787 nan 8.300 nan 0.000 0.651 394 G N 5.424 114.125 108.800 -0.166 0.000 2.574 394 G HA2 -0.336 3.658 3.960 0.056 0.000 0.301 394 G HA3 -0.336 3.658 3.960 0.056 0.000 0.301 394 G C 0.331 175.164 174.900 -0.111 0.000 1.166 394 G CA 0.463 45.427 45.100 -0.225 0.000 0.971 394 G HN 0.908 nan 8.290 nan 0.000 0.542 395 K N 0.420 120.723 120.400 -0.161 0.000 2.593 395 K HA 0.522 4.875 4.320 0.056 0.000 0.208 395 K C -0.301 176.294 176.600 -0.009 0.000 1.051 395 K CA -0.097 56.183 56.287 -0.012 0.000 1.111 395 K CB 0.223 32.718 32.500 -0.008 0.000 0.849 395 K HN 0.317 nan 8.250 nan 0.000 0.479 396 L N 1.478 122.665 121.223 -0.061 0.000 2.349 396 L HA 0.516 4.889 4.340 0.056 0.000 0.278 396 L C -0.509 176.495 176.870 0.222 0.000 0.996 396 L CA -0.700 54.182 54.840 0.070 0.000 0.825 396 L CB 1.838 43.910 42.059 0.022 0.000 1.243 396 L HN 0.012 nan 8.230 nan 0.000 0.412 397 I N 4.313 125.011 120.570 0.214 0.000 2.412 397 I HA 0.274 4.477 4.170 0.056 0.000 0.279 397 I C -0.845 175.356 176.117 0.139 0.000 1.063 397 I CA -0.624 60.766 61.300 0.149 0.000 1.193 397 I CB 0.332 38.440 38.000 0.180 0.000 1.370 397 I HN 0.478 nan 8.210 nan 0.000 0.479 398 Y N 5.287 125.608 120.300 0.034 0.000 2.524 398 Y HA 0.860 5.443 4.550 0.055 0.000 0.344 398 Y C -1.375 174.510 175.900 -0.025 0.000 1.012 398 Y CA -1.468 56.635 58.100 0.006 0.000 1.068 398 Y CB 1.174 39.647 38.460 0.021 0.000 1.249 398 Y HN 0.200 nan 8.280 nan 0.000 0.468 399 L N 4.151 125.391 121.223 0.029 0.000 2.346 399 L HA 0.596 4.969 4.340 0.056 0.000 0.274 399 L C -0.507 176.407 176.870 0.074 0.000 1.007 399 L CA -0.914 53.901 54.840 -0.042 0.000 0.818 399 L CB 1.978 44.008 42.059 -0.048 0.000 1.284 399 L HN 0.825 nan 8.230 nan 0.000 0.424 400 M N 4.446 124.095 119.600 0.081 0.000 3.600 400 M HA 0.229 4.743 4.480 0.056 0.000 0.397 400 M C -2.664 173.721 176.300 0.141 0.000 1.860 400 M CA -1.156 54.210 55.300 0.110 0.000 0.514 400 M CB 1.636 34.275 32.600 0.065 0.000 1.473 400 M HN 0.212 nan 8.290 nan 0.000 0.485 401 P HA 0.391 nan 4.420 nan 0.000 0.276 401 P C -2.816 174.551 177.300 0.112 0.000 1.252 401 P CA -1.364 61.799 63.100 0.106 0.000 0.802 401 P CB -0.217 31.532 31.700 0.083 0.000 1.035 402 P HA -0.014 nan 4.420 nan 0.000 0.267 402 P C 0.679 178.058 177.300 0.133 0.000 1.200 402 P CA 0.369 63.445 63.100 -0.040 0.000 0.772 402 P CB -0.137 31.534 31.700 -0.048 0.000 0.855 403 Y N 2.023 122.328 120.300 0.009 0.000 2.333 403 Y HA -0.077 4.510 4.550 0.062 0.000 0.290 403 Y C 1.794 177.736 175.900 0.070 0.000 1.144 403 Y CA 0.772 58.901 58.100 0.049 0.000 1.228 403 Y CB -1.341 37.162 38.460 0.071 0.000 0.985 403 Y HN 0.316 nan 8.280 nan 0.000 0.542 404 I N -1.915 118.785 120.570 0.218 0.000 3.812 404 I HA 0.219 4.422 4.170 0.056 0.000 0.319 404 I C 0.584 176.771 176.117 0.118 0.000 1.353 404 I CA -0.185 61.213 61.300 0.164 0.000 1.170 404 I CB -0.408 37.692 38.000 0.168 0.000 1.057 404 I HN -0.082 nan 8.210 nan 0.000 0.411 405 I N 2.305 122.942 120.570 0.112 0.000 2.752 405 I HA 0.093 4.297 4.170 0.056 0.000 0.287 405 I C 0.060 176.217 176.117 0.068 0.000 1.188 405 I CA -0.122 61.229 61.300 0.084 0.000 1.427 405 I CB 0.709 38.757 38.000 0.080 0.000 1.365 405 I HN 0.213 nan 8.210 nan 0.000 0.585 406 L N 8.524 129.779 121.223 0.053 0.000 2.436 406 L HA 0.225 4.598 4.340 0.056 0.000 0.265 406 L C -1.561 175.329 176.870 0.034 0.000 1.168 406 L CA -1.336 53.529 54.840 0.040 0.000 0.815 406 L CB 0.051 42.129 42.059 0.032 0.000 1.109 406 L HN 0.515 nan 8.230 nan 0.000 0.462 407 P HA -0.226 nan 4.420 nan 0.000 0.216 407 P C 1.271 178.582 177.300 0.018 0.000 1.150 407 P CA 1.021 64.134 63.100 0.022 0.000 0.837 407 P CB 0.048 31.759 31.700 0.018 0.000 0.786 408 Q N 0.009 119.819 119.800 0.016 0.000 2.224 408 Q HA -0.202 4.172 4.340 0.056 0.000 0.203 408 Q C 1.894 177.900 176.000 0.010 0.000 0.970 408 Q CA 1.406 57.217 55.803 0.012 0.000 0.865 408 Q CB -0.545 28.200 28.738 0.011 0.000 0.922 408 Q HN 0.331 nan 8.270 nan 0.000 0.445 409 Q N -0.086 119.722 119.800 0.014 0.000 2.187 409 Q HA -0.053 4.320 4.340 0.056 0.000 0.199 409 Q C 2.042 178.047 176.000 0.007 0.000 0.957 409 Q CA 0.637 56.447 55.803 0.012 0.000 0.857 409 Q CB 0.067 28.819 28.738 0.023 0.000 0.929 409 Q HN 0.283 nan 8.270 nan 0.000 0.453 410 L N 1.263 122.495 121.223 0.014 0.000 2.141 410 L HA -0.143 4.230 4.340 0.056 0.000 0.209 410 L C 1.980 178.852 176.870 0.003 0.000 1.094 410 L CA 1.757 56.603 54.840 0.010 0.000 0.763 410 L CB -0.689 41.382 42.059 0.020 0.000 0.908 410 L HN 0.229 nan 8.230 nan 0.000 0.437 411 Q N -0.870 118.934 119.800 0.007 0.000 2.046 411 Q HA -0.190 4.183 4.340 0.056 0.000 0.200 411 Q C 2.249 178.251 176.000 0.003 0.000 0.975 411 Q CA 1.573 57.381 55.803 0.008 0.000 0.836 411 Q CB -0.026 28.719 28.738 0.011 0.000 0.896 411 Q HN 0.471 nan 8.270 nan 0.000 0.428 412 R N 0.216 120.714 120.500 -0.004 0.000 2.105 412 R HA -0.146 4.227 4.340 0.056 0.000 0.239 412 R C 2.314 178.595 176.300 -0.031 0.000 1.135 412 R CA 1.106 57.197 56.100 -0.014 0.000 0.967 412 R CB -0.357 29.930 30.300 -0.020 0.000 0.861 412 R HN 0.231 nan 8.270 nan 0.000 0.442 413 L N 0.032 121.226 121.223 -0.048 0.000 1.976 413 L HA -0.203 4.171 4.340 0.056 0.000 0.209 413 L C 2.861 179.690 176.870 -0.068 0.000 1.071 413 L CA 1.984 56.766 54.840 -0.096 0.000 0.746 413 L CB -1.131 40.870 42.059 -0.096 0.000 0.890 413 L HN 0.379 nan 8.230 nan 0.000 0.432 414 T N -2.065 112.473 114.554 -0.027 0.000 2.720 414 T HA -0.207 4.177 4.350 0.056 0.000 0.268 414 T C 1.926 176.648 174.700 0.037 0.000 1.037 414 T CA 1.141 63.244 62.100 0.004 0.000 1.144 414 T CB -0.542 68.334 68.868 0.013 0.000 0.864 414 T HN 0.329 nan 8.240 nan 0.000 0.444 415 A N 2.132 124.974 122.820 0.037 0.000 1.877 415 A HA 0.278 4.631 4.320 0.056 0.000 0.216 415 A C 2.889 180.542 177.584 0.116 0.000 1.186 415 A CA 2.186 54.262 52.037 0.066 0.000 0.620 415 A CB -1.503 17.526 19.000 0.050 0.000 0.822 415 A HN 0.830 nan 8.150 nan 0.000 0.443 416 A N -0.677 122.205 122.820 0.103 0.000 1.933 416 A HA 0.016 4.369 4.320 0.056 0.000 0.218 416 A C 2.231 180.056 177.584 0.403 0.000 1.175 416 A CA 1.744 53.909 52.037 0.213 0.000 0.628 416 A CB -0.926 18.136 19.000 0.103 0.000 0.814 416 A HN 0.393 nan 8.150 nan 0.000 0.444 417 V N 1.044 121.088 119.914 0.218 0.000 2.287 417 V HA -0.280 3.873 4.120 0.056 0.000 0.248 417 V C 2.348 178.594 176.094 0.253 0.000 1.053 417 V CA 2.157 64.601 62.300 0.239 0.000 1.027 417 V CB -0.899 30.966 31.823 0.070 0.000 0.646 417 V HN 0.573 nan 8.190 nan 0.000 0.447 418 N N -0.123 118.687 118.700 0.182 0.000 2.120 418 N HA -0.168 4.605 4.740 0.056 0.000 0.188 418 N C 2.048 177.666 175.510 0.180 0.000 1.024 418 N CA 1.424 54.565 53.050 0.152 0.000 0.852 418 N CB -0.302 38.249 38.487 0.106 0.000 1.003 418 N HN 0.430 nan 8.380 nan 0.000 0.424 419 R N 0.836 121.476 120.500 0.234 0.000 2.073 419 R HA -0.011 4.362 4.340 0.056 0.000 0.234 419 R C 2.143 178.571 176.300 0.215 0.000 1.134 419 R CA 1.300 57.548 56.100 0.246 0.000 0.952 419 R CB -0.207 30.309 30.300 0.359 0.000 0.850 419 R HN 0.149 nan 8.270 nan 0.000 0.433 420 A N 0.403 123.409 122.820 0.310 0.000 1.986 420 A HA -0.144 4.209 4.320 0.056 0.000 0.220 420 A C 1.963 179.721 177.584 0.290 0.000 1.171 420 A CA 1.804 53.947 52.037 0.177 0.000 0.640 420 A CB -0.508 18.637 19.000 0.243 0.000 0.811 420 A HN 0.350 nan 8.150 nan 0.000 0.451 421 V N -3.351 116.737 119.914 0.291 0.000 3.633 421 V HA 0.051 4.205 4.120 0.056 0.000 0.283 421 V C 1.526 177.690 176.094 0.118 0.000 1.305 421 V CA 0.656 63.126 62.300 0.283 0.000 1.153 421 V CB -0.332 31.615 31.823 0.207 0.000 0.950 421 V HN 0.378 nan 8.190 nan 0.000 0.432 422 Q N 2.732 122.587 119.800 0.092 0.000 2.124 422 Q HA 0.005 4.378 4.340 0.056 0.000 0.202 422 Q C 0.655 176.640 176.000 -0.025 0.000 0.977 422 Q CA 1.975 57.792 55.803 0.023 0.000 0.850 422 Q CB -0.078 28.671 28.738 0.018 0.000 0.901 422 Q HN 1.093 nan 8.270 nan 0.000 0.429 423 D N -2.953 117.433 120.400 -0.024 0.000 2.759 423 D HA 0.051 4.725 4.640 0.056 0.000 0.321 423 D C -0.029 176.257 176.300 -0.023 0.000 1.267 423 D CA -0.463 53.493 54.000 -0.075 0.000 0.933 423 D CB 0.029 40.770 40.800 -0.099 0.000 1.431 423 D HN -0.066 nan 8.370 nan 0.000 0.504 424 E N -0.778 119.380 120.200 -0.069 0.000 2.478 424 E HA -0.063 4.321 4.350 0.056 0.000 0.198 424 E C 0.966 177.574 176.600 0.013 0.000 1.046 424 E CA 0.647 57.059 56.400 0.019 0.000 0.870 424 E CB -0.580 29.067 29.700 -0.089 0.000 0.818 424 E HN 0.412 nan 8.360 nan 0.000 0.527 425 T N 1.568 115.997 114.554 -0.208 0.000 2.594 425 T HA -0.234 4.149 4.350 0.056 0.000 0.266 425 T C 0.895 175.269 174.700 -0.543 0.000 1.070 425 T CA 1.785 63.582 62.100 -0.505 0.000 1.166 425 T CB -0.390 67.899 68.868 -0.965 0.000 0.862 425 T HN 0.260 nan 8.240 nan 0.000 0.436 426 F N 0.043 119.879 119.950 -0.190 0.000 2.731 426 F HA 0.392 4.953 4.527 0.056 0.000 0.304 426 F C 0.242 175.704 175.800 -0.563 0.000 1.133 426 F CA -1.036 56.723 58.000 -0.402 0.000 1.380 426 F CB -0.772 37.871 39.000 -0.596 0.000 1.079 426 F HN 0.050 nan 8.300 nan 0.000 0.550 427 F N -1.527 118.431 119.950 0.013 0.000 2.432 427 F HA 0.534 5.094 4.527 0.055 0.000 0.329 427 F C 0.899 176.727 175.800 0.046 0.000 1.076 427 F CA -0.943 57.078 58.000 0.035 0.000 1.018 427 F CB 0.896 39.889 39.000 -0.010 0.000 1.201 427 F HN -0.125 nan 8.300 nan 0.000 0.489 428 C N 0.000 119.461 119.300 0.269 0.000 2.653 428 C HA 0.000 4.493 4.460 0.056 0.000 0.325 428 C CA 0.000 59.131 59.018 0.188 0.000 1.963 428 C CB 0.000 27.855 27.740 0.191 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568