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 1u1e_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.508 32.500 0.013 0.000 1.064 4 S N 0.344 116.034 115.700 -0.016 0.000 2.543 4 S HA 0.344 4.814 4.470 0.000 0.000 0.271 4 S C -1.068 173.502 174.600 -0.051 0.000 1.148 4 S CA -0.467 57.715 58.200 -0.029 0.000 0.914 4 S CB 1.759 64.935 63.200 -0.041 0.000 1.096 4 S HN 0.182 nan 8.310 nan 0.000 0.471 5 D N 1.634 121.996 120.400 -0.063 0.000 2.360 5 D HA 0.176 4.816 4.640 0.000 0.000 0.210 5 D C 0.728 176.929 176.300 -0.165 0.000 1.047 5 D CA 0.759 54.701 54.000 -0.096 0.000 0.854 5 D CB 0.705 41.461 40.800 -0.073 0.000 0.936 5 D HN 0.457 nan 8.370 nan 0.000 0.514 6 V N -3.166 116.656 119.914 -0.152 0.000 3.074 6 V HA 0.447 4.567 4.120 0.000 0.000 0.314 6 V C 0.934 176.939 176.094 -0.149 0.000 1.117 6 V CA -0.948 61.225 62.300 -0.211 0.000 1.014 6 V CB 1.347 33.106 31.823 -0.108 0.000 1.057 6 V HN -0.152 nan 8.190 nan 0.000 0.438 7 F N -0.443 119.449 119.950 -0.096 0.000 2.234 7 F HA 0.008 4.535 4.527 0.000 0.000 0.296 7 F C 2.108 177.648 175.800 -0.434 0.000 1.089 7 F CA 1.997 59.840 58.000 -0.263 0.000 1.343 7 F CB 0.144 38.961 39.000 -0.305 0.000 1.040 7 F HN 0.719 nan 8.300 nan 0.000 0.498 8 H N -1.719 117.394 119.070 0.072 0.000 2.657 8 H HA 0.181 4.737 4.556 0.000 0.000 0.262 8 H C 1.913 177.227 175.328 -0.023 0.000 0.965 8 H CA 0.251 56.300 56.048 0.001 0.000 1.184 8 H CB -0.074 29.636 29.762 -0.087 0.000 1.443 8 H HN -0.003 nan 8.280 nan 0.000 0.462 9 L N 0.030 121.271 121.223 0.030 0.000 2.201 9 L HA 0.081 4.421 4.340 0.000 0.000 0.212 9 L C 1.029 178.021 176.870 0.202 0.000 1.105 9 L CA 0.922 55.808 54.840 0.076 0.000 0.775 9 L CB -0.384 41.673 42.059 -0.004 0.000 0.913 9 L HN 0.582 nan 8.230 nan 0.000 0.440 10 G N 1.146 109.990 108.800 0.072 0.000 2.256 10 G HA2 -0.257 3.703 3.960 0.000 0.000 0.272 10 G HA3 -0.257 3.703 3.960 0.000 0.000 0.272 10 G C -0.338 174.627 174.900 0.109 0.000 1.076 10 G CA -0.029 45.114 45.100 0.072 0.000 0.882 10 G HN 0.235 nan 8.290 nan 0.000 0.497 11 L N -0.089 121.162 121.223 0.047 0.000 2.388 11 L HA 0.813 5.153 4.340 0.000 0.000 0.264 11 L C 0.693 177.562 176.870 -0.001 0.000 0.998 11 L CA -0.671 54.187 54.840 0.030 0.000 0.817 11 L CB 2.467 44.545 42.059 0.033 0.000 1.338 11 L HN 0.345 nan 8.230 nan 0.000 0.414 12 T N -3.152 111.399 114.554 -0.005 0.000 2.952 12 T HA 0.311 4.661 4.350 0.000 0.000 0.286 12 T C 0.680 175.370 174.700 -0.016 0.000 1.024 12 T CA -0.854 61.236 62.100 -0.016 0.000 1.029 12 T CB 2.099 70.958 68.868 -0.016 0.000 1.094 12 T HN 0.589 nan 8.240 nan 0.000 0.515 13 K N 0.300 120.688 120.400 -0.021 0.000 2.152 13 K HA -0.155 4.165 4.320 0.000 0.000 0.206 13 K C 2.079 178.669 176.600 -0.017 0.000 1.048 13 K CA 1.119 57.394 56.287 -0.019 0.000 0.933 13 K CB -0.152 32.336 32.500 -0.021 0.000 0.721 13 K HN 0.599 nan 8.250 nan 0.000 0.447 14 N N 0.767 119.457 118.700 -0.016 0.000 2.244 14 N HA -0.137 4.603 4.740 0.000 0.000 0.183 14 N C 0.868 176.368 175.510 -0.016 0.000 1.016 14 N CA 1.001 54.041 53.050 -0.016 0.000 0.866 14 N CB 0.055 38.533 38.487 -0.015 0.000 0.980 14 N HN 0.209 nan 8.380 nan 0.000 0.430 15 D N 0.726 121.117 120.400 -0.015 0.000 2.218 15 D HA -0.112 4.528 4.640 0.000 0.000 0.204 15 D C 1.783 178.074 176.300 -0.015 0.000 0.976 15 D CA 0.536 54.526 54.000 -0.017 0.000 0.853 15 D CB 0.019 40.812 40.800 -0.012 0.000 0.939 15 D HN 0.232 nan 8.370 nan 0.000 0.481 16 L N 0.303 121.518 121.223 -0.013 0.000 2.313 16 L HA 0.011 4.351 4.340 0.000 0.000 0.214 16 L C 0.994 177.855 176.870 -0.015 0.000 1.119 16 L CA 0.685 55.518 54.840 -0.013 0.000 0.809 16 L CB -0.246 41.803 42.059 -0.017 0.000 0.933 16 L HN 0.002 nan 8.230 nan 0.000 0.449 17 Q N -0.489 119.302 119.800 -0.015 0.000 2.481 17 Q HA -0.288 4.052 4.340 0.000 0.000 0.272 17 Q C 1.075 177.066 176.000 -0.016 0.000 1.157 17 Q CA 0.497 56.291 55.803 -0.015 0.000 0.935 17 Q CB -1.984 26.746 28.738 -0.013 0.000 1.338 17 Q HN 0.670 nan 8.270 nan 0.000 0.494 18 G N -1.921 106.868 108.800 -0.018 0.000 2.157 18 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 18 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 18 G C 0.230 175.113 174.900 -0.027 0.000 0.982 18 G CA 0.227 45.315 45.100 -0.021 0.000 0.650 18 G HN 1.056 nan 8.290 nan 0.000 0.527 19 A N 0.409 123.211 122.820 -0.030 0.000 2.511 19 A HA 0.627 4.947 4.320 0.000 0.000 0.242 19 A C 1.475 179.021 177.584 -0.064 0.000 1.069 19 A CA 1.690 53.701 52.037 -0.043 0.000 0.763 19 A CB 0.280 19.257 19.000 -0.038 0.000 1.001 19 A HN 1.554 nan 8.150 nan 0.000 0.498 20 T N 0.299 114.805 114.554 -0.080 0.000 3.003 20 T HA 0.366 4.716 4.350 0.000 0.000 0.261 20 T C 0.159 174.751 174.700 -0.180 0.000 1.003 20 T CA 0.050 62.084 62.100 -0.110 0.000 0.917 20 T CB -0.342 68.480 68.868 -0.076 0.000 1.084 20 T HN 0.446 nan 8.240 nan 0.000 0.522 21 L N 1.788 122.914 121.223 -0.161 0.000 2.346 21 L HA 0.843 5.183 4.340 0.000 0.000 0.276 21 L C -1.181 175.575 176.870 -0.190 0.000 1.006 21 L CA -0.899 53.823 54.840 -0.196 0.000 0.817 21 L CB 1.773 43.763 42.059 -0.115 0.000 1.272 21 L HN 0.238 nan 8.230 nan 0.000 0.421 22 A N 5.669 128.334 122.820 -0.259 0.000 2.356 22 A HA 0.685 5.005 4.320 0.000 0.000 0.310 22 A C -0.975 176.586 177.584 -0.039 0.000 1.075 22 A CA -0.520 51.435 52.037 -0.137 0.000 0.746 22 A CB 1.011 19.923 19.000 -0.148 0.000 1.221 22 A HN 0.656 nan 8.150 nan 0.000 0.443 23 I N 2.476 123.052 120.570 0.011 0.000 2.371 23 I HA 0.333 4.503 4.170 0.000 0.000 0.290 23 I C -0.100 176.063 176.117 0.078 0.000 1.028 23 I CA -0.399 60.925 61.300 0.040 0.000 1.345 23 I CB 1.666 39.679 38.000 0.022 0.000 1.407 23 I HN 0.445 nan 8.210 nan 0.000 0.501 24 V N 5.849 125.824 119.914 0.102 0.000 2.276 24 V HA 0.481 4.601 4.120 0.000 0.000 0.268 24 V C -2.488 173.655 176.094 0.082 0.000 1.032 24 V CA -1.937 60.436 62.300 0.120 0.000 0.810 24 V CB 0.223 32.153 31.823 0.179 0.000 1.060 24 V HN 0.460 nan 8.190 nan 0.000 0.446 25 P HA 0.278 nan 4.420 nan 0.000 0.276 25 P C 1.043 178.368 177.300 0.041 0.000 1.252 25 P CA 0.275 63.398 63.100 0.039 0.000 0.802 25 P CB 1.780 33.491 31.700 0.019 0.000 1.035 26 G N 0.224 109.038 108.800 0.024 0.000 2.396 26 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 26 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 26 G C 0.336 175.233 174.900 -0.005 0.000 1.166 26 G CA 0.462 45.569 45.100 0.013 0.000 0.793 26 G HN 0.488 nan 8.290 nan 0.000 0.533 27 D N 0.539 120.933 120.400 -0.010 0.000 2.295 27 D HA 0.232 4.872 4.640 0.000 0.000 0.248 27 D C -1.075 175.215 176.300 -0.016 0.000 1.154 27 D CA -2.381 51.605 54.000 -0.024 0.000 0.857 27 D CB 2.106 42.888 40.800 -0.029 0.000 1.117 27 D HN 0.012 nan 8.370 nan 0.000 0.468 28 P HA -0.120 nan 4.420 nan 0.000 0.219 28 P C 0.371 177.665 177.300 -0.009 0.000 1.146 28 P CA 0.853 63.954 63.100 0.002 0.000 0.808 28 P CB 0.487 32.182 31.700 -0.008 0.000 0.779 29 D N -0.717 119.666 120.400 -0.027 0.000 2.348 29 D HA -0.079 4.561 4.640 0.000 0.000 0.216 29 D C 1.990 178.248 176.300 -0.070 0.000 0.970 29 D CA 0.541 54.516 54.000 -0.041 0.000 0.889 29 D CB -0.340 40.438 40.800 -0.037 0.000 0.912 29 D HN 0.255 nan 8.370 nan 0.000 0.524 30 R N 0.585 121.046 120.500 -0.065 0.000 2.246 30 R HA 0.032 4.372 4.340 0.000 0.000 0.199 30 R C 1.819 178.046 176.300 -0.121 0.000 0.984 30 R CA 0.096 56.148 56.100 -0.080 0.000 1.015 30 R CB 0.277 30.548 30.300 -0.048 0.000 0.930 30 R HN -0.057 nan 8.270 nan 0.000 0.475 31 V N 1.067 120.907 119.914 -0.124 0.000 2.287 31 V HA -0.270 3.850 4.120 0.000 0.000 0.248 31 V C 2.197 178.028 176.094 -0.438 0.000 1.053 31 V CA 2.207 64.406 62.300 -0.168 0.000 1.027 31 V CB -0.474 31.325 31.823 -0.040 0.000 0.646 31 V HN 0.439 nan 8.190 nan 0.000 0.447 32 E N 0.100 119.917 120.200 -0.639 0.000 2.077 32 E HA -0.258 4.092 4.350 0.000 0.000 0.193 32 E C 2.282 178.533 176.600 -0.583 0.000 0.989 32 E CA 1.369 57.160 56.400 -1.015 0.000 0.800 32 E CB -0.039 29.196 29.700 -0.776 0.000 0.746 32 E HN 0.576 nan 8.360 nan 0.000 0.452 33 K N 0.068 120.267 120.400 -0.334 0.000 2.057 33 K HA -0.143 4.177 4.320 0.000 0.000 0.207 33 K C 2.148 178.645 176.600 -0.172 0.000 1.049 33 K CA 1.535 57.698 56.287 -0.207 0.000 0.931 33 K CB -0.112 32.307 32.500 -0.135 0.000 0.714 33 K HN 0.214 nan 8.250 nan 0.000 0.440 34 I N 0.694 121.165 120.570 -0.164 0.000 2.252 34 I HA -0.226 3.944 4.170 0.000 0.000 0.245 34 I C 2.451 178.505 176.117 -0.105 0.000 1.102 34 I CA 0.998 62.234 61.300 -0.106 0.000 1.385 34 I CB -0.331 37.626 38.000 -0.072 0.000 1.064 34 I HN 0.116 nan 8.210 nan 0.000 0.414 35 A N 0.830 123.551 122.820 -0.165 0.000 1.933 35 A HA -0.125 4.195 4.320 0.000 0.000 0.218 35 A C 2.503 180.040 177.584 -0.078 0.000 1.175 35 A CA 1.726 53.705 52.037 -0.096 0.000 0.628 35 A CB -0.805 18.123 19.000 -0.120 0.000 0.814 35 A HN 0.420 nan 8.150 nan 0.000 0.444 36 A N -1.098 121.626 122.820 -0.160 0.000 2.067 36 A HA 0.059 4.379 4.320 0.000 0.000 0.219 36 A C 1.916 179.470 177.584 -0.050 0.000 1.158 36 A CA 1.399 53.377 52.037 -0.098 0.000 0.661 36 A CB -0.401 18.519 19.000 -0.134 0.000 0.801 36 A HN 0.418 nan 8.150 nan 0.000 0.452 37 L N -1.075 120.116 121.223 -0.054 0.000 2.313 37 L HA 0.144 4.484 4.340 0.000 0.000 0.214 37 L C 1.171 178.029 176.870 -0.019 0.000 1.119 37 L CA 0.996 55.814 54.840 -0.036 0.000 0.809 37 L CB -0.303 41.731 42.059 -0.042 0.000 0.933 37 L HN 0.386 nan 8.230 nan 0.000 0.449 38 M N -1.342 118.253 119.600 -0.008 0.000 2.613 38 M HA 0.227 4.707 4.480 0.000 0.000 0.301 38 M C -0.324 175.989 176.300 0.022 0.000 1.205 38 M CA -0.845 54.459 55.300 0.007 0.000 0.950 38 M CB 0.817 33.426 32.600 0.015 0.000 1.585 38 M HN -0.176 nan 8.290 nan 0.000 0.490 39 D N 1.241 121.654 120.400 0.023 0.000 2.341 39 D HA 0.110 4.750 4.640 0.000 0.000 0.245 39 D C -0.374 175.953 176.300 0.045 0.000 1.106 39 D CA 0.110 54.127 54.000 0.028 0.000 0.905 39 D CB 0.585 41.395 40.800 0.017 0.000 1.202 39 D HN 0.405 nan 8.370 nan 0.000 0.426 40 K N 0.014 120.444 120.400 0.049 0.000 3.730 40 K HA -0.140 4.180 4.320 0.000 0.000 0.276 40 K C -2.401 174.256 176.600 0.094 0.000 0.904 40 K CA 0.263 56.585 56.287 0.059 0.000 0.741 40 K CB -1.096 31.425 32.500 0.035 0.000 1.542 40 K HN 0.342 nan 8.250 nan 0.000 0.446 41 P HA 0.202 nan 4.420 nan 0.000 0.280 41 P C -0.553 176.920 177.300 0.289 0.000 1.244 41 P CA -0.388 62.892 63.100 0.299 0.000 0.784 41 P CB 1.369 33.297 31.700 0.381 0.000 0.913 42 V N 2.132 122.097 119.914 0.085 0.000 2.789 42 V HA 0.418 4.538 4.120 0.000 0.000 0.311 42 V C 0.236 175.777 176.094 -0.921 0.000 1.073 42 V CA -1.127 60.958 62.300 -0.360 0.000 0.921 42 V CB 2.100 33.798 31.823 -0.207 0.000 1.009 42 V HN 0.438 nan 8.190 nan 0.000 0.426 43 K N 2.122 121.590 120.400 -1.553 0.000 2.322 43 K HA 0.477 4.797 4.320 0.000 0.000 0.283 43 K C 0.035 176.245 176.600 -0.650 0.000 1.042 43 K CA -0.296 55.044 56.287 -1.579 0.000 0.958 43 K CB 0.849 32.600 32.500 -1.250 0.000 0.984 43 K HN 0.713 nan 8.250 nan 0.000 0.473 44 L N 2.485 123.452 121.223 -0.427 0.000 2.349 44 L HA 0.314 4.654 4.340 0.000 0.000 0.200 44 L C 0.428 177.225 176.870 -0.122 0.000 1.064 44 L CA 0.098 54.820 54.840 -0.195 0.000 0.821 44 L CB 0.431 42.432 42.059 -0.096 0.000 1.027 44 L HN 0.713 nan 8.230 nan 0.000 0.476 45 A N -1.150 121.617 122.820 -0.090 0.000 2.612 45 A HA 0.646 4.966 4.320 0.000 0.000 0.293 45 A C -1.127 176.415 177.584 -0.070 0.000 1.075 45 A CA -0.283 51.717 52.037 -0.062 0.000 0.680 45 A CB 1.878 20.923 19.000 0.075 0.000 1.279 45 A HN -0.136 nan 8.150 nan 0.000 0.411 46 S N 0.270 115.820 115.700 -0.250 0.000 2.737 46 S HA 0.641 5.111 4.470 0.000 0.000 0.269 46 S C -1.681 172.687 174.600 -0.387 0.000 1.150 46 S CA -0.277 57.822 58.200 -0.168 0.000 1.077 46 S CB 0.171 63.327 63.200 -0.074 0.000 1.075 46 S HN 0.770 nan 8.310 nan 0.000 0.476 47 H N 2.545 121.714 119.070 0.165 0.000 2.782 47 H HA 0.618 5.174 4.556 0.000 0.000 0.347 47 H C 0.428 175.880 175.328 0.207 0.000 1.038 47 H CA -0.771 55.385 56.048 0.179 0.000 1.255 47 H CB 1.282 31.168 29.762 0.206 0.000 1.623 47 H HN 0.705 nan 8.280 nan 0.000 0.525 48 R N 0.689 121.321 120.500 0.220 0.000 3.853 48 R HA -0.241 4.099 4.340 0.000 0.000 0.440 48 R C 0.965 177.204 176.300 -0.102 0.000 0.241 48 R CA 1.834 57.967 56.100 0.056 0.000 1.395 48 R CB -0.705 29.641 30.300 0.077 0.000 0.984 48 R HN 0.843 nan 8.270 nan 0.000 0.570 49 E N 1.986 121.946 120.200 -0.401 0.000 2.465 49 E HA 0.031 4.381 4.350 0.000 0.000 0.191 49 E C -0.179 176.167 176.600 -0.424 0.000 1.053 49 E CA 0.504 56.645 56.400 -0.432 0.000 0.869 49 E CB 0.163 29.567 29.700 -0.494 0.000 0.977 49 E HN 0.363 nan 8.360 nan 0.000 0.483 50 F N 1.888 121.891 119.950 0.089 0.000 2.303 50 F HA 0.307 4.834 4.527 0.000 0.000 0.368 50 F C 0.165 176.027 175.800 0.104 0.000 1.105 50 F CA -0.647 57.415 58.000 0.103 0.000 1.153 50 F CB 1.322 40.402 39.000 0.133 0.000 1.362 50 F HN -0.313 nan 8.300 nan 0.000 0.511 51 T N 1.812 116.502 114.554 0.226 0.000 2.771 51 T HA 0.458 4.808 4.350 0.000 0.000 0.281 51 T C -0.065 174.784 174.700 0.249 0.000 0.982 51 T CA -0.608 61.614 62.100 0.203 0.000 0.978 51 T CB 1.268 70.238 68.868 0.171 0.000 0.930 51 T HN 0.384 nan 8.240 nan 0.000 0.447 52 T N 3.145 117.842 114.554 0.239 0.000 2.824 52 T HA 0.510 4.860 4.350 0.000 0.000 0.282 52 T C -1.115 173.736 174.700 0.252 0.000 0.993 52 T CA -0.664 61.573 62.100 0.229 0.000 0.967 52 T CB 0.856 69.813 68.868 0.147 0.000 0.960 52 T HN 0.478 nan 8.240 nan 0.000 0.441 53 W N 1.677 122.995 121.300 0.029 0.000 2.781 53 W HA 0.664 5.324 4.660 -0.000 0.000 0.345 53 W C 0.130 176.655 176.519 0.010 0.000 1.085 53 W CA -1.045 56.309 57.345 0.016 0.000 1.198 53 W CB 1.464 30.931 29.460 0.011 0.000 1.423 53 W HN 0.382 nan 8.180 nan 0.000 0.532 54 R N 1.743 122.347 120.500 0.174 0.000 2.637 54 R HA 0.874 5.214 4.340 0.000 0.000 0.291 54 R C -0.918 175.467 176.300 0.143 0.000 0.963 54 R CA -0.490 55.677 56.100 0.112 0.000 0.901 54 R CB 1.512 31.830 30.300 0.030 0.000 1.160 54 R HN 0.609 nan 8.270 nan 0.000 0.457 55 A N 2.587 125.472 122.820 0.108 0.000 2.569 55 A HA 0.416 4.736 4.320 0.000 0.000 0.290 55 A C -1.531 176.084 177.584 0.050 0.000 1.136 55 A CA -0.713 51.382 52.037 0.097 0.000 0.710 55 A CB 1.855 20.920 19.000 0.109 0.000 1.303 55 A HN 0.744 nan 8.150 nan 0.000 0.413 56 E N -0.003 120.221 120.200 0.040 0.000 2.151 56 E HA 0.537 4.887 4.350 0.000 0.000 0.275 56 E C -1.929 174.679 176.600 0.014 0.000 0.936 56 E CA -0.534 55.879 56.400 0.021 0.000 0.777 56 E CB 1.403 31.114 29.700 0.018 0.000 1.108 56 E HN 0.484 nan 8.360 nan 0.000 0.401 57 L N 4.889 126.115 121.223 0.005 0.000 2.372 57 L HA 0.326 4.666 4.340 0.000 0.000 0.274 57 L C -1.008 175.859 176.870 -0.005 0.000 0.988 57 L CA -0.095 54.744 54.840 -0.001 0.000 0.833 57 L CB 1.402 43.458 42.059 -0.005 0.000 1.236 57 L HN 0.590 nan 8.230 nan 0.000 0.410 58 D N 4.424 124.821 120.400 -0.005 0.000 2.751 58 D HA -0.191 4.449 4.640 0.000 0.000 0.233 58 D C 1.053 177.349 176.300 -0.005 0.000 1.149 58 D CA 1.772 55.768 54.000 -0.006 0.000 0.682 58 D CB -1.051 39.743 40.800 -0.009 0.000 1.068 58 D HN 1.253 nan 8.370 nan 0.000 0.429 59 G N -0.674 108.124 108.800 -0.003 0.000 2.160 59 G HA2 -0.350 3.610 3.960 0.000 0.000 0.244 59 G HA3 -0.350 3.610 3.960 0.000 0.000 0.244 59 G C 0.141 175.038 174.900 -0.004 0.000 1.022 59 G CA 0.662 45.760 45.100 -0.002 0.000 0.741 59 G HN 0.492 nan 8.290 nan 0.000 0.508 60 K N 0.506 120.904 120.400 -0.005 0.000 2.468 60 K HA 0.529 4.849 4.320 0.000 0.000 0.252 60 K C -2.604 173.993 176.600 -0.006 0.000 0.932 60 K CA -2.125 54.158 56.287 -0.008 0.000 0.794 60 K CB 3.054 35.547 32.500 -0.012 0.000 1.241 60 K HN -0.022 nan 8.250 nan 0.000 0.428 61 P HA 0.076 nan 4.420 nan 0.000 0.271 61 P C -0.831 176.464 177.300 -0.009 0.000 1.220 61 P CA -0.278 62.820 63.100 -0.004 0.000 0.768 61 P CB 0.884 32.579 31.700 -0.007 0.000 0.848 62 V N 5.010 124.925 119.914 0.002 0.000 2.709 62 V HA 0.326 4.446 4.120 0.000 0.000 0.308 62 V C 0.292 176.397 176.094 0.018 0.000 1.062 62 V CA -0.799 61.499 62.300 -0.003 0.000 0.901 62 V CB 2.324 34.145 31.823 -0.002 0.000 1.003 62 V HN 0.412 nan 8.190 nan 0.000 0.425 63 I N 4.405 124.978 120.570 0.005 0.000 2.385 63 I HA 0.466 4.636 4.170 0.000 0.000 0.294 63 I C -0.214 175.936 176.117 0.054 0.000 0.988 63 I CA -0.351 60.970 61.300 0.035 0.000 1.265 63 I CB 1.846 39.852 38.000 0.010 0.000 1.388 63 I HN 0.283 nan 8.210 nan 0.000 0.480 64 V N 5.677 125.655 119.914 0.107 0.000 2.444 64 V HA 0.403 4.523 4.120 0.000 0.000 0.294 64 V C -0.387 175.796 176.094 0.148 0.000 1.022 64 V CA -0.506 61.859 62.300 0.108 0.000 0.850 64 V CB 2.022 33.899 31.823 0.090 0.000 0.992 64 V HN 0.903 nan 8.190 nan 0.000 0.426 65 C N 5.044 124.426 119.300 0.138 0.000 2.551 65 C HA 0.725 5.185 4.460 0.000 0.000 0.332 65 C C 0.454 175.548 174.990 0.173 0.000 1.139 65 C CA -0.359 58.762 59.018 0.172 0.000 1.328 65 C CB 1.145 28.988 27.740 0.172 0.000 1.903 65 C HN 1.033 nan 8.230 nan 0.000 0.459 66 S N 3.390 119.201 115.700 0.185 0.000 2.565 66 S HA 0.390 4.860 4.470 0.000 0.000 0.274 66 S C 0.921 175.661 174.600 0.233 0.000 1.309 66 S CA 0.341 58.632 58.200 0.152 0.000 1.043 66 S CB 1.374 64.627 63.200 0.088 0.000 0.939 66 S HN 1.020 nan 8.310 nan 0.000 0.504 67 T N -0.659 113.993 114.554 0.164 0.000 3.037 67 T HA 0.509 4.859 4.350 0.000 0.000 0.252 67 T C 1.209 175.957 174.700 0.079 0.000 1.073 67 T CA 0.240 62.464 62.100 0.206 0.000 1.091 67 T CB -0.956 67.986 68.868 0.124 0.000 0.935 67 T HN 1.912 nan 8.240 nan 0.000 0.488 68 G N 1.408 110.193 108.800 -0.025 0.000 2.795 68 G HA2 -0.111 3.849 3.960 0.000 0.000 0.664 68 G HA3 -0.111 3.849 3.960 0.000 0.000 0.664 68 G C -0.599 174.278 174.900 -0.039 0.000 1.381 68 G CA -0.583 44.461 45.100 -0.093 0.000 0.853 68 G HN 0.628 nan 8.290 nan 0.000 0.545 69 I N 2.222 122.762 120.570 -0.051 0.000 2.471 69 I HA 0.487 4.657 4.170 0.000 0.000 0.286 69 I C 1.174 177.282 176.117 -0.014 0.000 1.079 69 I CA 1.474 62.757 61.300 -0.027 0.000 1.398 69 I CB 0.481 38.458 38.000 -0.039 0.000 1.403 69 I HN 1.988 nan 8.210 nan 0.000 0.530 70 G N 3.973 112.774 108.800 0.001 0.000 2.629 70 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 70 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 70 G C 0.528 175.433 174.900 0.008 0.000 1.232 70 G CA -0.493 44.610 45.100 0.005 0.000 0.803 70 G HN 0.908 nan 8.290 nan 0.000 0.638 71 G N 0.440 109.243 108.800 0.005 0.000 2.446 71 G HA2 0.039 3.999 3.960 0.000 0.000 0.217 71 G HA3 0.039 3.999 3.960 0.000 0.000 0.217 71 G C 0.163 175.070 174.900 0.011 0.000 1.168 71 G CA 2.163 47.265 45.100 0.003 0.000 0.771 71 G HN 0.698 nan 8.290 nan 0.000 0.551 72 P HA -0.142 nan 4.420 nan 0.000 0.214 72 P C 2.437 179.766 177.300 0.047 0.000 1.163 72 P CA 2.498 65.601 63.100 0.004 0.000 0.889 72 P CB -0.240 31.455 31.700 -0.008 0.000 0.790 73 S N -2.492 113.251 115.700 0.071 0.000 2.436 73 S HA -0.071 4.399 4.470 0.000 0.000 0.228 73 S C 1.914 176.654 174.600 0.233 0.000 1.014 73 S CA 1.458 59.769 58.200 0.185 0.000 0.950 73 S CB -1.813 61.447 63.200 0.100 0.000 0.784 73 S HN 0.077 nan 8.310 nan 0.000 0.504 74 T N 3.269 117.891 114.554 0.113 0.000 2.684 74 T HA -0.133 4.217 4.350 0.000 0.000 0.267 74 T C 2.348 177.052 174.700 0.007 0.000 1.036 74 T CA 1.985 64.123 62.100 0.063 0.000 1.148 74 T CB -0.785 68.088 68.868 0.008 0.000 0.863 74 T HN 0.788 nan 8.240 nan 0.000 0.436 75 S N 1.326 117.036 115.700 0.017 0.000 2.383 75 S HA -0.081 4.389 4.470 0.000 0.000 0.229 75 S C 2.075 176.694 174.600 0.032 0.000 1.030 75 S CA 1.005 59.228 58.200 0.037 0.000 1.002 75 S CB -0.809 62.511 63.200 0.200 0.000 0.829 75 S HN 0.519 nan 8.310 nan 0.000 0.467 76 I N 2.111 122.685 120.570 0.006 0.000 2.163 76 I HA -0.083 4.088 4.170 0.000 0.000 0.240 76 I C 3.138 179.154 176.117 -0.169 0.000 1.081 76 I CA 1.090 62.334 61.300 -0.094 0.000 1.353 76 I CB -0.743 37.125 38.000 -0.220 0.000 1.054 76 I HN 0.435 nan 8.210 nan 0.000 0.407 77 A N 0.518 123.239 122.820 -0.165 0.000 1.877 77 A HA -0.157 4.163 4.320 0.000 0.000 0.216 77 A C 2.425 179.987 177.584 -0.037 0.000 1.186 77 A CA 1.864 53.812 52.037 -0.150 0.000 0.620 77 A CB -1.021 18.021 19.000 0.070 0.000 0.822 77 A HN 0.235 nan 8.150 nan 0.000 0.443 78 V N 0.235 120.097 119.914 -0.088 0.000 2.295 78 V HA -0.252 3.868 4.120 0.000 0.000 0.246 78 V C 2.639 178.651 176.094 -0.137 0.000 1.049 78 V CA 2.478 64.626 62.300 -0.253 0.000 1.024 78 V CB -0.796 30.680 31.823 -0.579 0.000 0.648 78 V HN 0.769 nan 8.190 nan 0.000 0.447 79 E N 0.928 121.074 120.200 -0.091 0.000 2.058 79 E HA -0.250 4.100 4.350 0.000 0.000 0.194 79 E C 2.082 178.698 176.600 0.026 0.000 0.997 79 E CA 2.035 58.430 56.400 -0.008 0.000 0.801 79 E CB -0.315 29.415 29.700 0.050 0.000 0.746 79 E HN 0.679 nan 8.360 nan 0.000 0.450 80 E N -0.237 119.966 120.200 0.005 0.000 2.152 80 E HA -0.086 4.264 4.350 0.000 0.000 0.192 80 E C 2.265 178.883 176.600 0.030 0.000 0.983 80 E CA 0.814 57.212 56.400 -0.003 0.000 0.818 80 E CB -0.102 29.575 29.700 -0.039 0.000 0.758 80 E HN 0.299 nan 8.360 nan 0.000 0.467 81 L N 0.640 121.917 121.223 0.089 0.000 2.083 81 L HA -0.170 4.170 4.340 0.000 0.000 0.209 81 L C 2.537 179.509 176.870 0.169 0.000 1.083 81 L CA 0.970 55.900 54.840 0.150 0.000 0.752 81 L CB -0.353 41.880 42.059 0.291 0.000 0.899 81 L HN 0.136 nan 8.230 nan 0.000 0.433 82 A N -0.663 122.305 122.820 0.246 0.000 1.933 82 A HA -0.246 4.074 4.320 0.000 0.000 0.218 82 A C 2.204 179.839 177.584 0.085 0.000 1.175 82 A CA 1.440 53.600 52.037 0.205 0.000 0.628 82 A CB -0.419 18.694 19.000 0.188 0.000 0.814 82 A HN 0.462 nan 8.150 nan 0.000 0.444 83 Q N -0.687 119.142 119.800 0.050 0.000 2.170 83 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 83 Q C 1.682 177.680 176.000 -0.004 0.000 0.976 83 Q CA 1.197 57.004 55.803 0.007 0.000 0.858 83 Q CB -0.231 28.490 28.738 -0.027 0.000 0.907 83 Q HN 0.675 nan 8.270 nan 0.000 0.433 84 L N -1.560 119.666 121.223 0.005 0.000 2.558 84 L HA 0.118 4.458 4.340 0.000 0.000 0.225 84 L C 1.196 178.061 176.870 -0.009 0.000 1.128 84 L CA 0.575 55.411 54.840 -0.007 0.000 0.868 84 L CB 0.334 42.391 42.059 -0.004 0.000 1.006 84 L HN 0.423 nan 8.230 nan 0.000 0.454 85 G N -0.598 108.201 108.800 -0.001 0.000 2.205 85 G HA2 -0.164 3.796 3.960 0.000 0.000 0.180 85 G HA3 -0.164 3.796 3.960 0.000 0.000 0.180 85 G C 0.230 175.105 174.900 -0.042 0.000 1.004 85 G CA -0.722 44.370 45.100 -0.015 0.000 0.670 85 G HN 0.034 nan 8.290 nan 0.000 0.496 86 I N 1.428 121.959 120.570 -0.066 0.000 2.556 86 I HA 0.293 4.463 4.170 0.000 0.000 0.284 86 I C 1.338 177.333 176.117 -0.204 0.000 1.114 86 I CA 0.253 61.419 61.300 -0.222 0.000 1.418 86 I CB 0.962 38.720 38.000 -0.404 0.000 1.394 86 I HN 0.114 nan 8.210 nan 0.000 0.552 87 R N 2.989 123.348 120.500 -0.235 0.000 2.369 87 R HA 0.176 4.516 4.340 0.000 0.000 0.210 87 R C -0.073 176.172 176.300 -0.092 0.000 0.881 87 R CA 0.299 56.355 56.100 -0.074 0.000 1.031 87 R CB 0.479 30.764 30.300 -0.026 0.000 1.184 87 R HN 0.524 nan 8.270 nan 0.000 0.581 88 T N 1.528 115.906 114.554 -0.294 0.000 2.812 88 T HA 0.568 4.918 4.350 0.000 0.000 0.282 88 T C -0.931 173.530 174.700 -0.398 0.000 0.990 88 T CA -0.275 61.714 62.100 -0.184 0.000 0.960 88 T CB 1.133 69.940 68.868 -0.103 0.000 0.948 88 T HN -0.160 nan 8.240 nan 0.000 0.438 89 F N 2.670 122.617 119.950 -0.005 0.000 2.477 89 F HA 0.554 5.081 4.527 0.000 0.000 0.335 89 F C -0.239 175.558 175.800 -0.005 0.000 1.130 89 F CA -1.065 56.932 58.000 -0.005 0.000 0.948 89 F CB 1.316 40.308 39.000 -0.012 0.000 1.154 89 F HN 0.221 nan 8.300 nan 0.000 0.439 90 L N 4.395 125.698 121.223 0.134 0.000 2.318 90 L HA 0.505 4.845 4.340 0.000 0.000 0.277 90 L C -0.035 176.883 176.870 0.081 0.000 1.008 90 L CA -0.623 54.266 54.840 0.081 0.000 0.846 90 L CB 1.645 43.723 42.059 0.032 0.000 1.220 90 L HN 0.584 nan 8.230 nan 0.000 0.423 91 R N 3.015 123.559 120.500 0.074 0.000 2.308 91 R HA 0.465 4.805 4.340 0.000 0.000 0.305 91 R C -0.901 175.421 176.300 0.037 0.000 1.053 91 R CA -0.590 55.544 56.100 0.057 0.000 0.957 91 R CB 1.193 31.520 30.300 0.045 0.000 1.022 91 R HN 0.507 nan 8.270 nan 0.000 0.461 92 I N 3.957 124.546 120.570 0.033 0.000 2.382 92 I HA 0.501 4.671 4.170 0.000 0.000 0.286 92 I C -0.543 175.587 176.117 0.021 0.000 1.002 92 I CA -0.027 61.287 61.300 0.022 0.000 1.135 92 I CB 1.588 39.596 38.000 0.014 0.000 1.288 92 I HN 0.692 nan 8.210 nan 0.000 0.448 93 G N 4.207 113.020 108.800 0.021 0.000 2.816 93 G HA2 0.708 4.668 3.960 0.000 0.000 0.288 93 G HA3 0.708 4.668 3.960 0.000 0.000 0.288 93 G C -0.919 173.994 174.900 0.022 0.000 1.334 93 G CA -0.413 44.699 45.100 0.021 0.000 0.978 93 G HN 0.625 nan 8.290 nan 0.000 0.493 94 T N -2.833 111.737 114.554 0.026 0.000 2.945 94 T HA 0.746 5.096 4.350 0.000 0.000 0.286 94 T C -0.330 174.394 174.700 0.040 0.000 1.025 94 T CA -0.686 61.432 62.100 0.031 0.000 1.039 94 T CB 2.052 70.939 68.868 0.031 0.000 1.068 94 T HN 0.759 nan 8.240 nan 0.000 0.497 95 T N -0.463 114.114 114.554 0.038 0.000 2.889 95 T HA 0.640 4.990 4.350 0.000 0.000 0.315 95 T C -0.725 173.993 174.700 0.029 0.000 1.291 95 T CA -0.482 61.640 62.100 0.036 0.000 1.028 95 T CB 1.357 70.237 68.868 0.019 0.000 1.235 95 T HN 1.155 nan 8.240 nan 0.000 0.491 96 G N 1.747 110.566 108.800 0.031 0.000 2.415 96 G HA2 0.649 4.609 3.960 0.000 0.000 0.317 96 G HA3 0.649 4.609 3.960 0.000 0.000 0.317 96 G C -0.003 174.902 174.900 0.008 0.000 1.152 96 G CA -0.198 44.914 45.100 0.020 0.000 0.956 96 G HN 0.964 nan 8.290 nan 0.000 0.458 97 A N 2.251 125.051 122.820 -0.033 0.000 2.371 97 A HA 0.567 4.887 4.320 0.000 0.000 0.257 97 A C 1.065 178.604 177.584 -0.075 0.000 1.089 97 A CA -0.399 51.586 52.037 -0.087 0.000 0.794 97 A CB 0.265 19.186 19.000 -0.132 0.000 1.029 97 A HN 1.280 nan 8.150 nan 0.000 0.488 98 I N -2.259 118.244 120.570 -0.112 0.000 4.240 98 I HA 0.252 4.422 4.170 0.000 0.000 0.331 98 I C -0.183 175.889 176.117 -0.075 0.000 1.381 98 I CA -0.321 60.936 61.300 -0.072 0.000 1.136 98 I CB 0.209 38.152 38.000 -0.094 0.000 1.137 98 I HN 0.329 nan 8.210 nan 0.000 0.411 99 Q N 2.025 121.740 119.800 -0.142 0.000 2.282 99 Q HA 0.389 4.729 4.340 0.000 0.000 0.260 99 Q C -1.998 173.893 176.000 -0.180 0.000 0.964 99 Q CA -1.898 53.817 55.803 -0.147 0.000 0.880 99 Q CB 2.024 30.614 28.738 -0.246 0.000 1.286 99 Q HN -0.022 nan 8.270 nan 0.000 0.445 100 P HA -0.147 nan 4.420 nan 0.000 0.220 100 P C 0.693 177.979 177.300 -0.023 0.000 1.148 100 P CA 1.405 64.493 63.100 -0.021 0.000 0.803 100 P CB 0.101 31.823 31.700 0.037 0.000 0.782 101 H N -2.315 116.723 119.070 -0.053 0.000 2.548 101 H HA 0.198 4.754 4.556 0.000 0.000 0.268 101 H C 0.558 175.839 175.328 -0.077 0.000 0.975 101 H CA -0.123 55.901 56.048 -0.039 0.000 1.195 101 H CB -0.882 28.871 29.762 -0.016 0.000 1.397 101 H HN 0.052 nan 8.280 nan 0.000 0.572 102 I N 2.197 122.420 120.570 -0.578 0.000 2.325 102 I HA 0.155 4.325 4.170 0.000 0.000 0.291 102 I C -0.412 175.595 176.117 -0.185 0.000 1.019 102 I CA -0.308 60.690 61.300 -0.503 0.000 1.302 102 I CB 1.120 38.691 38.000 -0.716 0.000 1.401 102 I HN 0.323 nan 8.210 nan 0.000 0.485 103 N N 4.030 122.702 118.700 -0.047 0.000 2.477 103 N HA 0.420 5.160 4.740 0.000 0.000 0.284 103 N C -0.835 174.665 175.510 -0.017 0.000 1.182 103 N CA -0.839 52.200 53.050 -0.019 0.000 0.949 103 N CB 1.615 40.110 38.487 0.012 0.000 1.204 103 N HN 0.206 nan 8.380 nan 0.000 0.526 104 V N 1.031 120.933 119.914 -0.020 0.000 2.599 104 V HA 0.243 4.363 4.120 0.000 0.000 0.300 104 V C 1.369 177.445 176.094 -0.029 0.000 1.034 104 V CA 1.406 63.693 62.300 -0.021 0.000 1.115 104 V CB 0.076 31.889 31.823 -0.018 0.000 0.934 104 V HN 1.078 nan 8.190 nan 0.000 0.485 105 G N 3.678 112.456 108.800 -0.038 0.000 2.238 105 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 105 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 105 G C -0.053 174.811 174.900 -0.061 0.000 0.996 105 G CA -0.048 45.002 45.100 -0.083 0.000 0.632 105 G HN 0.655 nan 8.290 nan 0.000 0.503 106 D N 0.071 120.475 120.400 0.007 0.000 2.357 106 D HA 0.478 5.118 4.640 0.000 0.000 0.242 106 D C 0.287 176.633 176.300 0.077 0.000 1.153 106 D CA 0.117 54.158 54.000 0.070 0.000 0.918 106 D CB 2.088 43.001 40.800 0.187 0.000 1.181 106 D HN 0.405 nan 8.370 nan 0.000 0.435 107 V N 2.239 122.208 119.914 0.092 0.000 2.513 107 V HA 0.438 4.558 4.120 0.000 0.000 0.299 107 V C -0.930 175.220 176.094 0.093 0.000 1.035 107 V CA -0.628 61.720 62.300 0.080 0.000 0.889 107 V CB 1.094 32.961 31.823 0.074 0.000 0.988 107 V HN 0.328 nan 8.190 nan 0.000 0.440 108 L N 6.940 128.207 121.223 0.073 0.000 2.313 108 L HA 0.634 4.974 4.340 0.000 0.000 0.283 108 L C -0.724 176.171 176.870 0.043 0.000 1.013 108 L CA -0.875 54.009 54.840 0.072 0.000 0.816 108 L CB 1.871 43.958 42.059 0.047 0.000 1.236 108 L HN 0.338 nan 8.230 nan 0.000 0.419 109 V N 1.706 121.645 119.914 0.041 0.000 2.398 109 V HA 0.317 4.437 4.120 0.000 0.000 0.286 109 V C 0.289 176.396 176.094 0.021 0.000 1.026 109 V CA -0.390 61.923 62.300 0.022 0.000 0.868 109 V CB 1.684 33.513 31.823 0.010 0.000 0.982 109 V HN 0.735 nan 8.190 nan 0.000 0.443 110 T N 3.426 117.988 114.554 0.013 0.000 2.743 110 T HA 0.217 4.567 4.350 0.000 0.000 0.293 110 T C 1.309 176.017 174.700 0.013 0.000 0.945 110 T CA 0.142 62.247 62.100 0.008 0.000 1.030 110 T CB 1.227 70.095 68.868 -0.000 0.000 0.912 110 T HN 0.969 nan 8.240 nan 0.000 0.483 111 T N 0.800 115.365 114.554 0.017 0.000 2.937 111 T HA 0.468 4.818 4.350 0.000 0.000 0.260 111 T C 0.738 175.451 174.700 0.021 0.000 1.051 111 T CA 0.275 62.391 62.100 0.028 0.000 1.141 111 T CB 0.164 69.053 68.868 0.035 0.000 0.879 111 T HN 0.753 nan 8.240 nan 0.000 0.459 112 A N -0.055 122.769 122.820 0.006 0.000 2.597 112 A HA 0.668 4.988 4.320 0.000 0.000 0.292 112 A C -1.026 176.543 177.584 -0.024 0.000 1.057 112 A CA -0.835 51.200 52.037 -0.003 0.000 0.674 112 A CB 1.240 20.236 19.000 -0.006 0.000 1.278 112 A HN 0.190 nan 8.150 nan 0.000 0.416 113 S N -0.248 115.435 115.700 -0.027 0.000 2.532 113 S HA 0.599 5.069 4.470 0.000 0.000 0.301 113 S C -0.346 174.206 174.600 -0.080 0.000 1.083 113 S CA -0.543 57.622 58.200 -0.058 0.000 1.025 113 S CB 1.683 64.859 63.200 -0.040 0.000 1.056 113 S HN 0.898 nan 8.310 nan 0.000 0.494 114 V N 3.345 123.160 119.914 -0.165 0.000 2.479 114 V HA 0.194 4.314 4.120 0.000 0.000 0.281 114 V C 0.576 176.585 176.094 -0.140 0.000 1.031 114 V CA -0.035 62.126 62.300 -0.232 0.000 1.038 114 V CB -0.049 31.429 31.823 -0.575 0.000 0.981 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 R N 5.349 125.822 120.500 -0.046 0.000 2.891 115 R HA 0.325 4.665 4.340 0.000 0.000 0.248 115 R C -0.006 176.340 176.300 0.077 0.000 1.439 115 R CA -0.117 56.000 56.100 0.028 0.000 1.288 115 R CB 0.045 30.386 30.300 0.069 0.000 1.212 115 R HN 0.672 nan 8.270 nan 0.000 0.605 116 L N 2.367 123.641 121.223 0.085 0.000 2.912 116 L HA 0.158 4.498 4.340 0.000 0.000 0.240 116 L C 0.175 177.146 176.870 0.168 0.000 1.262 116 L CA -0.272 54.694 54.840 0.210 0.000 1.058 116 L CB -0.652 41.577 42.059 0.284 0.000 1.383 116 L HN 0.512 nan 8.230 nan 0.000 0.512 117 D N -1.432 119.038 120.400 0.116 0.000 2.497 117 D HA 0.314 4.954 4.640 0.000 0.000 0.243 117 D C 0.689 177.041 176.300 0.086 0.000 1.039 117 D CA -0.391 53.659 54.000 0.083 0.000 1.052 117 D CB 1.978 42.808 40.800 0.051 0.000 1.344 117 D HN -0.065 nan 8.370 nan 0.000 0.553 118 G N -0.956 107.876 108.800 0.053 0.000 2.673 118 G HA2 0.214 4.174 3.960 0.000 0.000 0.208 118 G HA3 0.214 4.174 3.960 0.000 0.000 0.208 118 G C 1.293 176.186 174.900 -0.012 0.000 1.128 118 G CA 0.607 45.738 45.100 0.052 0.000 0.805 118 G HN 0.611 nan 8.290 nan 0.000 0.526 119 A N 1.732 124.499 122.820 -0.088 0.000 1.969 119 A HA 0.007 4.327 4.320 0.000 0.000 0.218 119 A C 2.678 180.342 177.584 0.133 0.000 1.169 119 A CA 2.329 54.271 52.037 -0.159 0.000 0.635 119 A CB -0.669 18.298 19.000 -0.056 0.000 0.810 119 A HN 0.697 nan 8.150 nan 0.000 0.445 120 S N 0.427 116.222 115.700 0.159 0.000 2.383 120 S HA -0.156 4.314 4.470 0.000 0.000 0.229 120 S C 1.768 176.523 174.600 0.259 0.000 1.030 120 S CA 1.562 59.896 58.200 0.223 0.000 1.002 120 S CB -0.834 62.445 63.200 0.131 0.000 0.829 120 S HN 0.462 nan 8.310 nan 0.000 0.467 121 L N 0.859 122.213 121.223 0.217 0.000 2.265 121 L HA -0.047 4.293 4.340 0.000 0.000 0.215 121 L C 2.394 179.371 176.870 0.179 0.000 1.117 121 L CA 1.260 56.217 54.840 0.195 0.000 0.782 121 L CB -0.796 41.374 42.059 0.185 0.000 0.914 121 L HN 0.508 nan 8.230 nan 0.000 0.441 122 H N -1.756 117.275 119.070 -0.065 0.000 2.556 122 H HA 0.008 4.564 4.556 0.000 0.000 0.268 122 H C 1.236 176.232 175.328 -0.553 0.000 0.996 122 H CA 0.530 56.393 56.048 -0.308 0.000 1.157 122 H CB 0.353 29.864 29.762 -0.419 0.000 1.355 122 H HN 0.360 nan 8.280 nan 0.000 0.597 123 F N -0.408 119.568 119.950 0.044 0.000 2.699 123 F HA 0.436 4.963 4.527 0.000 0.000 0.295 123 F C 0.786 176.504 175.800 -0.137 0.000 1.052 123 F CA -0.042 57.926 58.000 -0.054 0.000 1.239 123 F CB 1.099 40.052 39.000 -0.080 0.000 1.018 123 F HN -0.038 nan 8.300 nan 0.000 0.627 124 A N 0.532 123.384 122.820 0.053 0.000 2.566 124 A HA 0.611 4.931 4.320 0.000 0.000 0.297 124 A C -2.835 174.777 177.584 0.047 0.000 1.059 124 A CA -1.380 50.617 52.037 -0.067 0.000 0.691 124 A CB 0.673 19.456 19.000 -0.361 0.000 1.282 124 A HN -0.178 nan 8.150 nan 0.000 0.401 125 P HA 0.118 nan 4.420 nan 0.000 0.270 125 P C 0.892 178.276 177.300 0.141 0.000 1.223 125 P CA -0.295 62.860 63.100 0.092 0.000 0.785 125 P CB 0.682 32.431 31.700 0.082 0.000 0.923 126 L N 1.792 123.086 121.223 0.119 0.000 2.129 126 L HA -0.214 4.126 4.340 0.000 0.000 0.212 126 L C 2.333 179.283 176.870 0.135 0.000 1.087 126 L CA 1.897 56.812 54.840 0.125 0.000 0.757 126 L CB -1.273 40.847 42.059 0.101 0.000 0.896 126 L HN 0.472 nan 8.230 nan 0.000 0.434 127 E N -1.061 119.216 120.200 0.128 0.000 2.265 127 E HA -0.270 4.080 4.350 0.000 0.000 0.196 127 E C 0.851 177.526 176.600 0.124 0.000 0.996 127 E CA 0.282 56.746 56.400 0.108 0.000 0.832 127 E CB -0.820 28.933 29.700 0.089 0.000 0.756 127 E HN 0.408 nan 8.360 nan 0.000 0.491 128 F N 4.333 124.307 119.950 0.040 0.000 2.495 128 F HA 0.178 4.705 4.527 0.000 0.000 0.365 128 F C -1.989 173.831 175.800 0.034 0.000 1.090 128 F CA -2.556 55.467 58.000 0.038 0.000 1.235 128 F CB 0.648 39.676 39.000 0.046 0.000 1.119 128 F HN -0.147 nan 8.300 nan 0.000 0.562 129 P HA 0.148 nan 4.420 nan 0.000 0.282 129 P C -1.141 176.185 177.300 0.045 0.000 1.262 129 P CA -0.375 62.655 63.100 -0.117 0.000 0.773 129 P CB 1.199 32.761 31.700 -0.230 0.000 0.879 130 A N 4.179 127.056 122.820 0.094 0.000 3.048 130 A HA 0.213 4.533 4.320 0.000 0.000 0.264 130 A C 0.365 177.981 177.584 0.053 0.000 1.796 130 A CA -0.244 51.855 52.037 0.104 0.000 1.445 130 A CB -1.048 17.991 19.000 0.066 0.000 1.074 130 A HN 0.476 nan 8.150 nan 0.000 0.621 131 V N 1.716 121.661 119.914 0.053 0.000 2.481 131 V HA 0.661 4.782 4.120 0.000 0.000 0.286 131 V C 0.667 176.793 176.094 0.053 0.000 1.042 131 V CA -0.189 62.128 62.300 0.029 0.000 0.928 131 V CB 1.321 33.137 31.823 -0.012 0.000 0.986 131 V HN 0.877 nan 8.190 nan 0.000 0.462 132 A N 4.318 127.166 122.820 0.048 0.000 2.351 132 A HA 0.383 4.703 4.320 0.000 0.000 0.257 132 A C 0.082 177.713 177.584 0.079 0.000 1.087 132 A CA -0.237 51.833 52.037 0.055 0.000 0.798 132 A CB 0.165 19.189 19.000 0.040 0.000 1.033 132 A HN 1.035 nan 8.150 nan 0.000 0.488 133 D N 0.329 120.778 120.400 0.082 0.000 2.455 133 D HA 0.070 4.710 4.640 0.000 0.000 0.241 133 D C 0.701 177.073 176.300 0.121 0.000 1.138 133 D CA 0.126 54.190 54.000 0.107 0.000 0.877 133 D CB 0.150 41.004 40.800 0.090 0.000 1.187 133 D HN 0.417 nan 8.370 nan 0.000 0.451 134 F N 2.771 122.732 119.950 0.018 0.000 2.134 134 F HA -0.091 4.436 4.527 0.000 0.000 0.299 134 F C 1.813 177.620 175.800 0.012 0.000 1.097 134 F CA 1.307 59.314 58.000 0.012 0.000 1.264 134 F CB 0.139 39.144 39.000 0.008 0.000 1.001 134 F HN 0.525 nan 8.300 nan 0.000 0.479 135 E N -0.486 119.673 120.200 -0.069 0.000 2.106 135 E HA -0.208 4.142 4.350 0.000 0.000 0.192 135 E C 2.335 178.844 176.600 -0.151 0.000 0.984 135 E CA 1.387 57.693 56.400 -0.157 0.000 0.806 135 E CB -0.458 29.239 29.700 -0.005 0.000 0.750 135 E HN 0.449 nan 8.360 nan 0.000 0.458 136 C N 0.490 119.746 119.300 -0.074 0.000 2.453 136 C HA -0.093 4.367 4.460 0.000 0.000 0.277 136 C C 2.887 177.829 174.990 -0.080 0.000 1.262 136 C CA 1.095 60.083 59.018 -0.051 0.000 1.718 136 C CB -0.878 26.863 27.740 0.001 0.000 2.031 136 C HN 0.502 nan 8.230 nan 0.000 0.480 137 T N 0.598 115.093 114.554 -0.098 0.000 2.746 137 T HA -0.166 4.184 4.350 0.000 0.000 0.267 137 T C 1.791 176.390 174.700 -0.167 0.000 1.039 137 T CA 2.174 64.212 62.100 -0.103 0.000 1.142 137 T CB -0.539 68.289 68.868 -0.068 0.000 0.866 137 T HN 0.593 nan 8.240 nan 0.000 0.444 138 T N 2.036 116.402 114.554 -0.313 0.000 2.684 138 T HA -0.061 4.289 4.350 0.000 0.000 0.267 138 T C 2.393 176.985 174.700 -0.180 0.000 1.036 138 T CA 1.261 63.167 62.100 -0.323 0.000 1.148 138 T CB -0.562 67.985 68.868 -0.535 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.436 139 A N 0.825 123.555 122.820 -0.150 0.000 1.969 139 A HA 0.073 4.393 4.320 0.000 0.000 0.218 139 A C 2.281 179.823 177.584 -0.070 0.000 1.169 139 A CA 1.051 53.032 52.037 -0.094 0.000 0.635 139 A CB -0.728 18.227 19.000 -0.075 0.000 0.810 139 A HN 0.473 nan 8.150 nan 0.000 0.445 140 L N -0.810 120.373 121.223 -0.067 0.000 2.109 140 L HA -0.116 4.224 4.340 0.000 0.000 0.207 140 L C 2.474 179.317 176.870 -0.044 0.000 1.086 140 L CA 0.756 55.569 54.840 -0.045 0.000 0.760 140 L CB -0.364 41.675 42.059 -0.032 0.000 0.910 140 L HN 0.236 nan 8.230 nan 0.000 0.437 141 V N -0.319 119.561 119.914 -0.057 0.000 2.358 141 V HA -0.247 3.873 4.120 0.000 0.000 0.246 141 V C 2.339 178.405 176.094 -0.047 0.000 1.047 141 V CA 1.667 63.938 62.300 -0.048 0.000 1.035 141 V CB -0.382 31.408 31.823 -0.055 0.000 0.658 141 V HN 0.433 nan 8.190 nan 0.000 0.452 142 E N 0.219 120.385 120.200 -0.057 0.000 2.077 142 E HA -0.193 4.157 4.350 0.000 0.000 0.193 142 E C 2.305 178.879 176.600 -0.043 0.000 0.989 142 E CA 1.313 57.684 56.400 -0.049 0.000 0.800 142 E CB -0.292 29.375 29.700 -0.055 0.000 0.746 142 E HN 0.593 nan 8.360 nan 0.000 0.452 143 A N 1.252 124.045 122.820 -0.044 0.000 1.969 143 A HA -0.047 4.273 4.320 0.000 0.000 0.218 143 A C 2.333 179.891 177.584 -0.043 0.000 1.169 143 A CA 1.432 53.443 52.037 -0.043 0.000 0.635 143 A CB -0.422 18.553 19.000 -0.041 0.000 0.810 143 A HN 0.286 nan 8.150 nan 0.000 0.445 144 A N -0.352 122.446 122.820 -0.036 0.000 1.930 144 A HA 0.061 4.381 4.320 0.000 0.000 0.217 144 A C 2.352 179.917 177.584 -0.031 0.000 1.175 144 A CA 2.512 54.531 52.037 -0.030 0.000 0.627 144 A CB -0.760 18.228 19.000 -0.020 0.000 0.815 144 A HN 0.658 nan 8.150 nan 0.000 0.443 145 K N -0.638 119.743 120.400 -0.032 0.000 2.217 145 K HA 0.029 4.349 4.320 0.000 0.000 0.202 145 K C 2.303 178.884 176.600 -0.031 0.000 1.051 145 K CA 1.714 57.984 56.287 -0.029 0.000 0.952 145 K CB -1.163 31.320 32.500 -0.027 0.000 0.736 145 K HN 0.485 nan 8.250 nan 0.000 0.453 146 S N 0.581 116.259 115.700 -0.038 0.000 2.368 146 S HA -0.110 4.361 4.470 0.000 0.000 0.225 146 S C 2.011 176.581 174.600 -0.050 0.000 1.030 146 S CA 1.651 59.828 58.200 -0.040 0.000 0.999 146 S CB -0.415 62.760 63.200 -0.041 0.000 0.844 146 S HN 0.727 nan 8.310 nan 0.000 0.459 147 I N -1.581 118.948 120.570 -0.068 0.000 3.427 147 I HA 0.434 4.604 4.170 0.000 0.000 0.288 147 I C 0.967 177.033 176.117 -0.085 0.000 1.249 147 I CA 0.707 61.946 61.300 -0.102 0.000 1.421 147 I CB -0.173 37.723 38.000 -0.174 0.000 1.086 147 I HN 0.303 nan 8.210 nan 0.000 0.448 148 G N 1.459 110.233 108.800 -0.044 0.000 2.545 148 G HA2 0.095 4.055 3.960 0.000 0.000 0.279 148 G HA3 0.095 4.055 3.960 0.000 0.000 0.279 148 G C -0.077 174.851 174.900 0.046 0.000 1.131 148 G CA -0.066 45.031 45.100 -0.006 0.000 1.100 148 G HN 0.945 nan 8.290 nan 0.000 0.525 149 A N 0.183 123.033 122.820 0.050 0.000 2.322 149 A HA 0.951 5.271 4.320 0.000 0.000 0.327 149 A C 0.520 178.126 177.584 0.036 0.000 1.134 149 A CA 0.003 52.113 52.037 0.121 0.000 0.831 149 A CB 1.209 20.310 19.000 0.168 0.000 1.288 149 A HN 0.936 nan 8.150 nan 0.000 0.472 150 T N 2.326 116.891 114.554 0.019 0.000 2.737 150 T HA 0.479 4.829 4.350 0.000 0.000 0.296 150 T C -0.153 174.472 174.700 -0.124 0.000 0.922 150 T CA 0.362 62.425 62.100 -0.062 0.000 1.079 150 T CB 0.063 68.907 68.868 -0.040 0.000 0.892 150 T HN 0.595 nan 8.240 nan 0.000 0.514 151 T N 4.453 118.875 114.554 -0.219 0.000 2.829 151 T HA 0.421 4.771 4.350 0.000 0.000 0.280 151 T C -0.562 173.902 174.700 -0.393 0.000 0.999 151 T CA -0.825 61.158 62.100 -0.195 0.000 0.983 151 T CB 0.923 69.742 68.868 -0.082 0.000 0.968 151 T HN 0.539 nan 8.240 nan 0.000 0.446 152 H N 0.876 119.962 119.070 0.027 0.000 2.538 152 H HA 0.569 5.125 4.556 0.000 0.000 0.353 152 H C -1.003 174.341 175.328 0.026 0.000 1.109 152 H CA -0.597 55.475 56.048 0.040 0.000 1.192 152 H CB 1.903 31.691 29.762 0.043 0.000 1.555 152 H HN 0.276 nan 8.280 nan 0.000 0.518 153 V N 2.127 122.120 119.914 0.133 0.000 2.448 153 V HA 0.715 4.835 4.120 0.000 0.000 0.295 153 V C 0.524 176.664 176.094 0.076 0.000 1.025 153 V CA -0.236 62.111 62.300 0.077 0.000 0.859 153 V CB 1.383 33.233 31.823 0.046 0.000 0.988 153 V HN 1.102 nan 8.190 nan 0.000 0.431 154 G N 3.104 111.935 108.800 0.052 0.000 2.392 154 G HA2 0.404 4.364 3.960 0.000 0.000 0.260 154 G HA3 0.404 4.364 3.960 0.000 0.000 0.260 154 G C -1.448 173.458 174.900 0.010 0.000 1.226 154 G CA -0.406 44.716 45.100 0.037 0.000 0.913 154 G HN 0.519 nan 8.290 nan 0.000 0.483 155 V N 0.858 120.768 119.914 -0.006 0.000 2.509 155 V HA 0.632 4.752 4.120 0.000 0.000 0.284 155 V C 0.265 176.314 176.094 -0.076 0.000 1.047 155 V CA -0.109 62.169 62.300 -0.037 0.000 0.952 155 V CB 1.302 33.102 31.823 -0.038 0.000 0.988 155 V HN 0.747 nan 8.190 nan 0.000 0.469 156 T N 3.621 118.117 114.554 -0.096 0.000 2.829 156 T HA 0.639 4.989 4.350 0.000 0.000 0.280 156 T C -0.020 174.561 174.700 -0.197 0.000 0.999 156 T CA -0.278 61.744 62.100 -0.130 0.000 0.983 156 T CB 1.612 70.435 68.868 -0.075 0.000 0.968 156 T HN 0.913 nan 8.240 nan 0.000 0.446 157 A N 2.369 125.017 122.820 -0.287 0.000 2.302 157 A HA 0.601 4.921 4.320 0.000 0.000 0.295 157 A C 0.390 177.918 177.584 -0.093 0.000 1.235 157 A CA -0.434 51.395 52.037 -0.345 0.000 0.876 157 A CB 0.313 18.935 19.000 -0.631 0.000 1.133 157 A HN 0.632 nan 8.150 nan 0.000 0.533 158 S N 2.229 117.885 115.700 -0.073 0.000 2.448 158 S HA 0.519 4.989 4.470 0.000 0.000 0.320 158 S C -0.109 174.505 174.600 0.023 0.000 1.071 158 S CA -0.335 57.863 58.200 -0.004 0.000 1.113 158 S CB 0.383 63.574 63.200 -0.014 0.000 0.972 158 S HN 0.914 nan 8.310 nan 0.000 0.465 159 S N 3.183 118.900 115.700 0.028 0.000 2.509 159 S HA 0.362 4.832 4.470 0.000 0.000 0.297 159 S C 0.353 174.941 174.600 -0.020 0.000 1.118 159 S CA -0.619 57.577 58.200 -0.006 0.000 1.074 159 S CB 1.196 64.332 63.200 -0.107 0.000 1.038 159 S HN 0.720 nan 8.310 nan 0.000 0.498 160 D N 1.878 122.270 120.400 -0.013 0.000 2.363 160 D HA 0.149 4.789 4.640 0.000 0.000 0.226 160 D C 0.346 176.632 176.300 -0.024 0.000 1.020 160 D CA 0.837 54.834 54.000 -0.005 0.000 0.892 160 D CB 0.334 41.146 40.800 0.021 0.000 0.900 160 D HN 0.479 nan 8.370 nan 0.000 0.531 161 T N -1.911 112.598 114.554 -0.075 0.000 2.900 161 T HA 0.208 4.558 4.350 0.000 0.000 0.303 161 T C -0.067 174.579 174.700 -0.090 0.000 1.142 161 T CA -0.743 61.327 62.100 -0.050 0.000 1.007 161 T CB 0.694 69.519 68.868 -0.070 0.000 1.156 161 T HN -0.149 nan 8.240 nan 0.000 0.490 162 F N 2.125 121.960 119.950 -0.192 0.000 2.416 162 F HA 0.226 4.753 4.527 0.000 0.000 0.296 162 F C 0.734 176.216 175.800 -0.530 0.000 1.099 162 F CA 0.968 58.739 58.000 -0.382 0.000 1.427 162 F CB 0.088 38.808 39.000 -0.467 0.000 1.079 162 F HN 0.687 nan 8.300 nan 0.000 0.536 163 Y N 0.483 120.720 120.300 -0.106 0.000 2.344 163 Y HA 0.162 4.712 4.550 0.000 0.000 0.261 163 Y C -0.478 175.234 175.900 -0.313 0.000 1.080 163 Y CA 0.375 58.368 58.100 -0.178 0.000 1.151 163 Y CB -1.908 36.535 38.460 -0.028 0.000 1.059 163 Y HN -0.232 nan 8.280 nan 0.000 0.490 164 P HA -0.070 nan 4.420 nan 0.000 0.217 164 P C 1.460 178.493 177.300 -0.447 0.000 1.151 164 P CA 2.125 65.078 63.100 -0.244 0.000 0.828 164 P CB -0.197 31.417 31.700 -0.143 0.000 0.788 165 G N -0.145 108.269 108.800 -0.643 0.000 2.598 165 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 165 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 165 G C 1.302 175.803 174.900 -0.664 0.000 1.131 165 G CA 0.245 44.717 45.100 -1.047 0.000 0.785 165 G HN 0.370 nan 8.290 nan 0.000 0.539 166 Q N -0.571 118.802 119.800 -0.711 0.000 2.172 166 Q HA 0.203 4.543 4.340 0.000 0.000 0.217 166 Q C -0.039 175.631 176.000 -0.551 0.000 0.832 166 Q CA -0.311 54.817 55.803 -1.125 0.000 1.010 166 Q CB 0.569 28.520 28.738 -1.310 0.000 1.133 166 Q HN 0.512 nan 8.270 nan 0.000 0.489 167 E N 1.612 121.616 120.200 -0.327 0.000 2.269 167 E HA -0.231 4.119 4.350 0.000 0.000 0.223 167 E C -0.784 175.635 176.600 -0.302 0.000 1.244 167 E CA 0.255 56.502 56.400 -0.253 0.000 0.713 167 E CB -0.395 29.310 29.700 0.008 0.000 1.178 167 E HN 0.343 nan 8.360 nan 0.000 0.370 168 R N -0.158 120.151 120.500 -0.318 0.000 2.308 168 R HA 0.191 4.531 4.340 0.000 0.000 0.305 168 R C 0.371 176.536 176.300 -0.224 0.000 1.053 168 R CA -0.040 55.968 56.100 -0.152 0.000 0.957 168 R CB 0.470 30.744 30.300 -0.043 0.000 1.022 168 R HN 0.195 nan 8.270 nan 0.000 0.461 169 Y N 0.025 120.361 120.300 0.060 0.000 2.444 169 Y HA -0.001 4.549 4.550 0.000 0.000 0.249 169 Y C 0.622 176.553 175.900 0.051 0.000 1.134 169 Y CA -0.340 57.789 58.100 0.047 0.000 1.261 169 Y CB 0.543 39.020 38.460 0.029 0.000 1.143 169 Y HN 0.551 nan 8.280 nan 0.000 0.523 170 D N 1.432 121.950 120.400 0.197 0.000 2.671 170 D HA 0.035 4.675 4.640 0.000 0.000 0.228 170 D C 0.208 176.573 176.300 0.108 0.000 1.102 170 D CA 0.271 54.361 54.000 0.151 0.000 1.044 170 D CB -0.416 40.480 40.800 0.159 0.000 1.113 170 D HN 0.233 nan 8.370 nan 0.000 0.480 171 T N -3.495 111.091 114.554 0.052 0.000 2.831 171 T HA 0.229 4.579 4.350 0.000 0.000 0.287 171 T C 0.819 175.528 174.700 0.014 0.000 1.070 171 T CA -0.969 61.108 62.100 -0.038 0.000 1.010 171 T CB 0.962 69.781 68.868 -0.083 0.000 1.264 171 T HN 0.126 nan 8.240 nan 0.000 0.532 172 Y N 1.207 121.442 120.300 -0.108 0.000 2.145 172 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 172 Y C 2.763 178.643 175.900 -0.032 0.000 1.145 172 Y CA 2.401 60.461 58.100 -0.066 0.000 1.148 172 Y CB -0.226 38.187 38.460 -0.079 0.000 0.981 172 Y HN 0.738 nan 8.280 nan 0.000 0.507 173 S N -0.973 114.626 115.700 -0.169 0.000 2.406 173 S HA 0.122 4.592 4.470 0.000 0.000 0.224 173 S C 1.884 176.418 174.600 -0.111 0.000 1.030 173 S CA 0.692 58.761 58.200 -0.217 0.000 0.958 173 S CB -0.536 62.626 63.200 -0.064 0.000 0.811 173 S HN 0.959 nan 8.310 nan 0.000 0.489 174 G N 1.915 110.701 108.800 -0.023 0.000 2.155 174 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 174 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 174 G C 0.033 175.037 174.900 0.174 0.000 0.983 174 G CA 0.411 45.554 45.100 0.072 0.000 0.676 174 G HN 1.020 nan 8.290 nan 0.000 0.528 175 R N -1.369 119.196 120.500 0.109 0.000 2.803 175 R HA 0.830 5.170 4.340 0.000 0.000 0.276 175 R C -1.013 175.322 176.300 0.060 0.000 0.978 175 R CA -1.064 55.124 56.100 0.146 0.000 0.939 175 R CB 2.285 32.635 30.300 0.083 0.000 1.179 175 R HN 0.238 nan 8.270 nan 0.000 0.472 176 V N 2.744 122.714 119.914 0.094 0.000 2.487 176 V HA 0.244 4.364 4.120 0.000 0.000 0.298 176 V C -0.005 176.159 176.094 0.116 0.000 1.028 176 V CA -1.071 61.232 62.300 0.005 0.000 0.860 176 V CB 1.845 33.558 31.823 -0.183 0.000 0.991 176 V HN 0.696 nan 8.190 nan 0.000 0.427 177 V N 6.167 126.164 119.914 0.137 0.000 2.928 177 V HA -0.008 4.112 4.120 0.000 0.000 0.307 177 V C 1.933 178.136 176.094 0.182 0.000 1.105 177 V CA 0.780 63.180 62.300 0.167 0.000 1.223 177 V CB 0.783 32.728 31.823 0.204 0.000 0.930 177 V HN 0.986 nan 8.190 nan 0.000 0.499 178 R N 3.388 123.967 120.500 0.132 0.000 2.113 178 R HA -0.263 4.077 4.340 0.000 0.000 0.244 178 R C 1.954 178.295 176.300 0.068 0.000 1.142 178 R CA 2.791 58.947 56.100 0.092 0.000 0.953 178 R CB -0.661 29.680 30.300 0.067 0.000 0.860 178 R HN 0.999 nan 8.270 nan 0.000 0.438 179 H N -1.044 118.009 119.070 -0.028 0.000 2.390 179 H HA -0.148 4.408 4.556 0.000 0.000 0.298 179 H C 1.179 176.316 175.328 -0.318 0.000 1.106 179 H CA 2.394 58.327 56.048 -0.192 0.000 1.297 179 H CB -0.150 29.451 29.762 -0.269 0.000 1.375 179 H HN 0.255 nan 8.280 nan 0.000 0.509 180 F N -0.201 119.795 119.950 0.076 0.000 2.695 180 F HA 0.215 4.742 4.527 0.000 0.000 0.303 180 F C 0.872 176.671 175.800 -0.002 0.000 1.091 180 F CA -0.249 57.770 58.000 0.033 0.000 1.300 180 F CB 0.372 39.428 39.000 0.092 0.000 1.071 180 F HN -0.176 nan 8.300 nan 0.000 0.578 181 K N 0.876 121.359 120.400 0.138 0.000 2.412 181 K HA 0.195 4.515 4.320 0.000 0.000 0.284 181 K C 1.108 177.734 176.600 0.043 0.000 1.046 181 K CA 0.860 57.224 56.287 0.129 0.000 0.999 181 K CB 0.361 32.931 32.500 0.117 0.000 0.941 181 K HN 0.398 nan 8.250 nan 0.000 0.474 182 G N 2.112 110.956 108.800 0.073 0.000 2.168 182 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 182 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 182 G C 0.913 175.750 174.900 -0.105 0.000 0.977 182 G CA 0.916 46.012 45.100 -0.007 0.000 0.659 182 G HN 0.687 nan 8.290 nan 0.000 0.533 183 S N -0.695 114.950 115.700 -0.091 0.000 2.368 183 S HA 0.029 4.499 4.470 0.000 0.000 0.224 183 S C 2.262 176.643 174.600 -0.364 0.000 1.029 183 S CA 1.623 59.634 58.200 -0.314 0.000 0.988 183 S CB -0.296 62.906 63.200 0.003 0.000 0.838 183 S HN 0.607 nan 8.310 nan 0.000 0.462 184 M N 1.432 121.072 119.600 0.068 0.000 2.108 184 M HA -0.129 4.351 4.480 0.000 0.000 0.261 184 M C 2.420 178.755 176.300 0.058 0.000 1.066 184 M CA 1.949 57.385 55.300 0.226 0.000 1.107 184 M CB -0.276 32.507 32.600 0.305 0.000 1.356 184 M HN 0.466 nan 8.290 nan 0.000 0.406 185 E N -0.258 119.936 120.200 -0.010 0.000 2.110 185 E HA -0.223 4.127 4.350 0.000 0.000 0.193 185 E C 1.858 178.404 176.600 -0.089 0.000 0.988 185 E CA 1.131 57.512 56.400 -0.032 0.000 0.804 185 E CB 0.081 29.762 29.700 -0.032 0.000 0.745 185 E HN 0.493 nan 8.360 nan 0.000 0.458 186 E N -0.129 119.931 120.200 -0.234 0.000 2.031 186 E HA -0.198 4.152 4.350 0.000 0.000 0.193 186 E C 1.869 178.370 176.600 -0.164 0.000 0.994 186 E CA 1.169 57.378 56.400 -0.318 0.000 0.800 186 E CB -0.426 28.892 29.700 -0.636 0.000 0.752 186 E HN 0.482 nan 8.360 nan 0.000 0.447 187 W N 1.524 122.819 121.300 -0.008 0.000 2.358 187 W HA -0.184 4.476 4.660 0.000 0.000 0.303 187 W C 2.612 179.096 176.519 -0.058 0.000 1.208 187 W CA 0.348 57.667 57.345 -0.044 0.000 1.274 187 W CB -0.366 29.038 29.460 -0.093 0.000 1.138 187 W HN 0.172 nan 8.180 nan 0.000 0.515 188 Q N 0.403 120.293 119.800 0.149 0.000 2.061 188 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 188 Q C 2.491 178.527 176.000 0.060 0.000 0.984 188 Q CA 1.929 57.775 55.803 0.072 0.000 0.846 188 Q CB -0.642 28.123 28.738 0.045 0.000 0.902 188 Q HN 0.345 nan 8.270 nan 0.000 0.421 189 A N 0.300 123.146 122.820 0.042 0.000 2.015 189 A HA -0.110 4.210 4.320 0.000 0.000 0.219 189 A C 1.803 179.414 177.584 0.045 0.000 1.163 189 A CA 1.097 53.151 52.037 0.028 0.000 0.646 189 A CB -0.298 18.702 19.000 -0.001 0.000 0.806 189 A HN 0.311 nan 8.150 nan 0.000 0.448 190 M N -1.241 118.408 119.600 0.081 0.000 2.561 190 M HA 0.181 4.661 4.480 0.000 0.000 0.238 190 M C 1.288 177.638 176.300 0.082 0.000 1.131 190 M CA 0.720 56.078 55.300 0.097 0.000 1.046 190 M CB 0.273 32.975 32.600 0.170 0.000 1.532 190 M HN 0.588 nan 8.290 nan 0.000 0.497 191 G N 0.707 109.551 108.800 0.072 0.000 2.143 191 G HA2 -0.209 3.751 3.960 0.000 0.000 0.249 191 G HA3 -0.209 3.751 3.960 0.000 0.000 0.249 191 G C 0.074 175.001 174.900 0.044 0.000 0.981 191 G CA -0.169 44.967 45.100 0.060 0.000 0.665 191 G HN 0.319 nan 8.290 nan 0.000 0.528 192 V N 1.767 121.704 119.914 0.038 0.000 2.540 192 V HA 0.156 4.276 4.120 0.000 0.000 0.297 192 V C 1.889 177.940 176.094 -0.073 0.000 1.024 192 V CA 1.156 63.437 62.300 -0.032 0.000 1.105 192 V CB 1.104 32.889 31.823 -0.063 0.000 0.938 192 V HN 0.414 nan 8.190 nan 0.000 0.482 193 M N 3.608 123.151 119.600 -0.095 0.000 2.236 193 M HA 0.078 4.558 4.480 0.000 0.000 0.266 193 M C 0.704 176.901 176.300 -0.171 0.000 1.070 193 M CA 1.418 56.645 55.300 -0.121 0.000 1.137 193 M CB -0.090 32.456 32.600 -0.091 0.000 1.378 193 M HN 0.991 nan 8.290 nan 0.000 0.426 194 N N -2.350 116.227 118.700 -0.205 0.000 3.046 194 N HA 0.281 5.021 4.740 0.000 0.000 0.243 194 N C -1.811 173.536 175.510 -0.273 0.000 1.452 194 N CA -0.927 52.002 53.050 -0.202 0.000 0.882 194 N CB 1.071 39.498 38.487 -0.099 0.000 1.425 194 N HN -0.039 nan 8.380 nan 0.000 0.517 195 Y N -0.492 119.757 120.300 -0.085 0.000 2.377 195 Y HA 0.475 5.025 4.550 0.000 0.000 0.339 195 Y C -0.159 175.688 175.900 -0.087 0.000 1.011 195 Y CA -0.342 57.694 58.100 -0.106 0.000 1.093 195 Y CB 1.768 40.144 38.460 -0.140 0.000 1.201 195 Y HN 0.864 nan 8.280 nan 0.000 0.455 196 E N 0.486 120.753 120.200 0.111 0.000 2.368 196 E HA 0.478 4.828 4.350 0.000 0.000 0.257 196 E C -0.986 175.641 176.600 0.044 0.000 1.022 196 E CA -0.781 55.656 56.400 0.062 0.000 0.886 196 E CB 1.166 30.889 29.700 0.040 0.000 1.740 196 E HN 0.518 nan 8.360 nan 0.000 0.456 197 M N -0.656 118.964 119.600 0.035 0.000 2.268 197 M HA 0.336 4.816 4.480 0.000 0.000 0.355 197 M C -0.133 176.176 176.300 0.016 0.000 0.938 197 M CA 0.227 55.541 55.300 0.024 0.000 1.025 197 M CB 0.733 33.354 32.600 0.035 0.000 1.773 197 M HN 0.512 nan 8.290 nan 0.000 0.613 198 E N -0.641 119.566 120.200 0.012 0.000 2.535 198 E HA 0.067 4.417 4.350 0.000 0.000 0.216 198 E C 1.809 178.404 176.600 -0.008 0.000 0.845 198 E CA 0.621 57.023 56.400 0.003 0.000 1.306 198 E CB 0.404 30.108 29.700 0.007 0.000 1.291 198 E HN 0.303 nan 8.360 nan 0.000 0.635 199 S N 0.987 116.684 115.700 -0.005 0.000 2.368 199 S HA -0.135 4.335 4.470 0.000 0.000 0.225 199 S C 2.237 176.828 174.600 -0.015 0.000 1.030 199 S CA 1.048 59.242 58.200 -0.010 0.000 0.999 199 S CB -0.352 62.843 63.200 -0.007 0.000 0.844 199 S HN 0.230 nan 8.310 nan 0.000 0.459 200 A N 1.795 124.611 122.820 -0.008 0.000 1.883 200 A HA -0.064 4.256 4.320 0.000 0.000 0.217 200 A C 2.474 180.058 177.584 -0.000 0.000 1.186 200 A CA 2.269 54.309 52.037 0.004 0.000 0.624 200 A CB -1.782 17.226 19.000 0.014 0.000 0.822 200 A HN 0.570 nan 8.150 nan 0.000 0.444 201 T N -0.027 114.519 114.554 -0.013 0.000 2.674 201 T HA -0.143 4.207 4.350 0.000 0.000 0.265 201 T C 1.892 176.508 174.700 -0.140 0.000 1.039 201 T CA 1.604 63.679 62.100 -0.042 0.000 1.150 201 T CB -0.452 68.402 68.868 -0.024 0.000 0.864 201 T HN 0.384 nan 8.240 nan 0.000 0.427 202 L N 0.970 122.119 121.223 -0.124 0.000 1.989 202 L HA -0.022 4.318 4.340 0.000 0.000 0.211 202 L C 2.210 178.983 176.870 -0.161 0.000 1.071 202 L CA 1.729 56.463 54.840 -0.177 0.000 0.749 202 L CB -0.659 41.333 42.059 -0.111 0.000 0.890 202 L HN 0.246 nan 8.230 nan 0.000 0.431 203 L N -1.147 120.031 121.223 -0.074 0.000 2.056 203 L HA -0.179 4.161 4.340 0.000 0.000 0.207 203 L C 2.391 179.260 176.870 -0.002 0.000 1.078 203 L CA 1.659 56.485 54.840 -0.023 0.000 0.749 203 L CB -1.191 40.877 42.059 0.014 0.000 0.901 203 L HN 0.319 nan 8.230 nan 0.000 0.433 204 T N 0.657 115.207 114.554 -0.007 0.000 2.674 204 T HA -0.225 4.125 4.350 0.000 0.000 0.265 204 T C 1.868 176.481 174.700 -0.145 0.000 1.039 204 T CA 1.958 64.074 62.100 0.028 0.000 1.150 204 T CB -0.266 68.640 68.868 0.062 0.000 0.864 204 T HN 0.447 nan 8.240 nan 0.000 0.427 205 M N 0.264 119.643 119.600 -0.368 0.000 2.213 205 M HA -0.030 4.450 4.480 0.000 0.000 0.263 205 M C 2.202 178.250 176.300 -0.421 0.000 1.062 205 M CA 1.536 56.403 55.300 -0.722 0.000 1.105 205 M CB -1.032 30.666 32.600 -1.504 0.000 1.385 205 M HN 0.195 nan 8.290 nan 0.000 0.417 206 C N 1.236 120.368 119.300 -0.280 0.000 2.500 206 C HA 0.199 4.659 4.460 0.000 0.000 0.279 206 C C 3.259 178.233 174.990 -0.028 0.000 1.288 206 C CA 0.931 59.858 59.018 -0.150 0.000 1.710 206 C CB -1.063 26.611 27.740 -0.111 0.000 2.052 206 C HN 0.764 nan 8.230 nan 0.000 0.488 207 A N 0.955 123.794 122.820 0.033 0.000 2.015 207 A HA -0.108 4.212 4.320 0.000 0.000 0.219 207 A C 2.119 179.804 177.584 0.168 0.000 1.163 207 A CA 2.006 54.137 52.037 0.157 0.000 0.646 207 A CB -0.550 18.620 19.000 0.282 0.000 0.806 207 A HN 0.701 nan 8.150 nan 0.000 0.448 208 S N -1.978 113.701 115.700 -0.036 0.000 2.577 208 S HA 0.189 4.659 4.470 0.000 0.000 0.219 208 S C 0.917 175.471 174.600 -0.078 0.000 0.962 208 S CA 0.227 58.308 58.200 -0.198 0.000 0.921 208 S CB 0.102 62.956 63.200 -0.576 0.000 0.789 208 S HN 0.618 nan 8.310 nan 0.000 0.497 209 Q N 0.090 119.871 119.800 -0.032 0.000 2.093 209 Q HA 0.337 4.677 4.340 0.000 0.000 0.217 209 Q C 0.704 176.720 176.000 0.027 0.000 0.785 209 Q CA 0.115 55.916 55.803 -0.003 0.000 1.038 209 Q CB 1.140 29.865 28.738 -0.022 0.000 1.190 209 Q HN 0.642 nan 8.270 nan 0.000 0.468 210 G N 1.422 110.248 108.800 0.044 0.000 2.143 210 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 210 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 210 G C -0.106 174.837 174.900 0.073 0.000 0.991 210 G CA 0.148 45.284 45.100 0.060 0.000 0.689 210 G HN 0.240 nan 8.290 nan 0.000 0.522 211 L N -0.100 121.171 121.223 0.080 0.000 2.322 211 L HA 0.618 4.958 4.340 0.000 0.000 0.279 211 L C 1.041 177.993 176.870 0.137 0.000 1.036 211 L CA -1.098 53.824 54.840 0.136 0.000 0.807 211 L CB 1.226 43.400 42.059 0.193 0.000 1.226 211 L HN 0.054 nan 8.230 nan 0.000 0.433 212 R N 1.984 122.578 120.500 0.155 0.000 2.308 212 R HA 0.727 5.067 4.340 0.000 0.000 0.305 212 R C -0.620 175.785 176.300 0.176 0.000 1.053 212 R CA -0.436 55.741 56.100 0.129 0.000 0.957 212 R CB 1.324 31.675 30.300 0.085 0.000 1.022 212 R HN 0.716 nan 8.270 nan 0.000 0.461 213 A N 1.488 124.384 122.820 0.126 0.000 2.455 213 A HA 0.742 5.062 4.320 0.000 0.000 0.300 213 A C -0.685 176.944 177.584 0.075 0.000 1.040 213 A CA -0.637 51.474 52.037 0.123 0.000 0.697 213 A CB 2.132 21.178 19.000 0.077 0.000 1.265 213 A HN 0.763 nan 8.150 nan 0.000 0.407 214 G N 0.051 108.892 108.800 0.068 0.000 2.533 214 G HA2 0.672 4.632 3.960 0.000 0.000 0.304 214 G HA3 0.672 4.632 3.960 0.000 0.000 0.304 214 G C -1.119 173.802 174.900 0.035 0.000 1.263 214 G CA -0.582 44.541 45.100 0.037 0.000 0.964 214 G HN 1.028 nan 8.290 nan 0.000 0.479 215 M N 1.998 121.611 119.600 0.022 0.000 2.213 215 M HA 0.707 5.187 4.480 0.000 0.000 0.286 215 M C -1.803 174.506 176.300 0.015 0.000 1.008 215 M CA -0.863 54.449 55.300 0.019 0.000 0.937 215 M CB 1.896 34.505 32.600 0.014 0.000 1.600 215 M HN 0.594 nan 8.290 nan 0.000 0.450 216 V N 4.056 123.980 119.914 0.017 0.000 2.841 216 V HA 1.039 5.159 4.120 0.000 0.000 0.310 216 V C -1.606 174.500 176.094 0.020 0.000 1.090 216 V CA 0.050 62.360 62.300 0.017 0.000 0.930 216 V CB 2.058 33.888 31.823 0.013 0.000 1.014 216 V HN 1.161 nan 8.190 nan 0.000 0.425 217 A N 3.591 126.425 122.820 0.024 0.000 2.549 217 A HA 0.881 5.201 4.320 0.000 0.000 0.297 217 A C -0.284 177.319 177.584 0.032 0.000 1.061 217 A CA -0.095 51.958 52.037 0.026 0.000 0.690 217 A CB 1.840 20.853 19.000 0.021 0.000 1.287 217 A HN 1.498 nan 8.150 nan 0.000 0.402 218 G N 0.208 109.027 108.800 0.032 0.000 2.338 218 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 218 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 218 G C -0.419 174.494 174.900 0.022 0.000 1.140 218 G CA -0.337 44.783 45.100 0.033 0.000 0.860 218 G HN 0.935 nan 8.290 nan 0.000 0.470 219 V N 4.311 124.235 119.914 0.016 0.000 2.415 219 V HA 0.074 4.194 4.120 0.000 0.000 0.267 219 V C 1.145 177.240 176.094 0.001 0.000 1.042 219 V CA 0.118 62.420 62.300 0.004 0.000 1.000 219 V CB 0.677 32.495 31.823 -0.008 0.000 1.015 219 V HN 0.741 nan 8.190 nan 0.000 0.478 220 I N 4.321 124.896 120.570 0.008 0.000 2.628 220 I HA 0.104 4.274 4.170 0.000 0.000 0.255 220 I C 0.345 176.468 176.117 0.010 0.000 1.119 220 I CA 1.002 62.309 61.300 0.011 0.000 1.448 220 I CB 0.757 38.772 38.000 0.024 0.000 1.133 220 I HN 0.364 nan 8.210 nan 0.000 0.438 221 V N 1.052 120.972 119.914 0.010 0.000 2.841 221 V HA 0.310 4.430 4.120 0.000 0.000 0.310 221 V C -0.749 175.342 176.094 -0.006 0.000 1.090 221 V CA -0.864 61.441 62.300 0.008 0.000 0.930 221 V CB 2.293 34.129 31.823 0.021 0.000 1.014 221 V HN 0.177 nan 8.190 nan 0.000 0.425 222 N N 3.260 121.953 118.700 -0.012 0.000 2.424 222 N HA 0.313 5.053 4.740 0.000 0.000 0.271 222 N C 0.768 176.275 175.510 -0.006 0.000 0.985 222 N CA -0.566 52.470 53.050 -0.023 0.000 0.921 222 N CB 1.639 40.102 38.487 -0.040 0.000 1.149 222 N HN 0.477 nan 8.380 nan 0.000 0.492 223 R N 1.042 121.544 120.500 0.003 0.000 2.280 223 R HA -0.034 4.306 4.340 0.000 0.000 0.207 223 R C 1.231 177.547 176.300 0.025 0.000 1.043 223 R CA 0.946 57.060 56.100 0.024 0.000 1.006 223 R CB -0.498 29.835 30.300 0.056 0.000 0.885 223 R HN 0.677 nan 8.270 nan 0.000 0.467 224 T N -2.356 112.205 114.554 0.011 0.000 3.107 224 T HA 0.016 4.366 4.350 0.000 0.000 0.249 224 T C 1.533 176.238 174.700 0.010 0.000 1.096 224 T CA 0.234 62.341 62.100 0.012 0.000 1.012 224 T CB 0.235 69.105 68.868 0.004 0.000 0.977 224 T HN 0.391 nan 8.240 nan 0.000 0.527 225 Q N 0.007 119.812 119.800 0.007 0.000 2.445 225 Q HA 0.243 4.583 4.340 0.000 0.000 0.257 225 Q C 0.749 176.756 176.000 0.012 0.000 0.806 225 Q CA -0.405 55.403 55.803 0.008 0.000 0.987 225 Q CB 0.297 29.036 28.738 0.002 0.000 1.248 225 Q HN 0.592 nan 8.270 nan 0.000 0.542 226 Q N -0.704 119.103 119.800 0.013 0.000 2.553 226 Q HA 0.351 4.691 4.340 0.000 0.000 0.293 226 Q C -0.529 175.486 176.000 0.024 0.000 1.038 226 Q CA -0.515 55.299 55.803 0.018 0.000 0.777 226 Q CB 1.996 30.743 28.738 0.015 0.000 1.487 226 Q HN 0.050 nan 8.270 nan 0.000 0.426 227 E N 0.736 120.955 120.200 0.032 0.000 2.399 227 E HA 0.334 4.684 4.350 0.000 0.000 0.206 227 E C 0.010 176.641 176.600 0.052 0.000 0.812 227 E CA 0.006 56.431 56.400 0.041 0.000 1.138 227 E CB 0.764 30.496 29.700 0.052 0.000 1.140 227 E HN 0.679 nan 8.360 nan 0.000 0.536 228 I N 4.850 125.447 120.570 0.046 0.000 2.315 228 I HA 0.187 4.357 4.170 0.000 0.000 0.291 228 I C -2.032 174.105 176.117 0.035 0.000 1.006 228 I CA -1.826 59.502 61.300 0.047 0.000 1.265 228 I CB 1.282 39.307 38.000 0.042 0.000 1.387 228 I HN -0.051 nan 8.210 nan 0.000 0.475 229 P HA 0.111 nan 4.420 nan 0.000 0.274 229 P C -0.935 176.374 177.300 0.016 0.000 1.237 229 P CA -0.432 62.683 63.100 0.024 0.000 0.793 229 P CB 0.713 32.430 31.700 0.028 0.000 0.977 230 N N -0.109 118.597 118.700 0.010 0.000 2.529 230 N HA 0.303 5.043 4.740 0.000 0.000 0.278 230 N C 1.250 176.761 175.510 0.003 0.000 1.146 230 N CA -0.172 52.881 53.050 0.005 0.000 0.980 230 N CB 0.813 39.301 38.487 0.001 0.000 1.124 230 N HN 0.359 nan 8.380 nan 0.000 0.458 231 A N 2.645 125.466 122.820 0.002 0.000 1.930 231 A HA -0.107 4.213 4.320 0.000 0.000 0.217 231 A C 1.853 179.435 177.584 -0.003 0.000 1.175 231 A CA 1.065 53.101 52.037 -0.001 0.000 0.627 231 A CB -0.482 18.518 19.000 -0.001 0.000 0.815 231 A HN 0.836 nan 8.150 nan 0.000 0.443 232 E N -0.597 119.601 120.200 -0.003 0.000 2.060 232 E HA -0.085 4.265 4.350 0.000 0.000 0.189 232 E C 1.921 178.517 176.600 -0.007 0.000 0.974 232 E CA 1.400 57.797 56.400 -0.005 0.000 0.808 232 E CB -0.060 29.638 29.700 -0.004 0.000 0.768 232 E HN 0.540 nan 8.360 nan 0.000 0.453 233 T N 1.561 116.110 114.554 -0.009 0.000 2.833 233 T HA -0.138 4.212 4.350 0.000 0.000 0.269 233 T C 1.914 176.606 174.700 -0.013 0.000 1.054 233 T CA 1.007 63.098 62.100 -0.015 0.000 1.135 233 T CB -0.127 68.732 68.868 -0.016 0.000 0.869 233 T HN 0.160 nan 8.240 nan 0.000 0.466 234 M N 1.075 120.672 119.600 -0.006 0.000 2.082 234 M HA -0.200 4.280 4.480 0.000 0.000 0.258 234 M C 2.893 179.192 176.300 -0.003 0.000 1.069 234 M CA 2.268 57.566 55.300 -0.003 0.000 1.102 234 M CB -0.391 32.208 32.600 -0.002 0.000 1.336 234 M HN 0.404 nan 8.290 nan 0.000 0.404 235 K N -0.381 120.017 120.400 -0.004 0.000 2.062 235 K HA -0.189 4.131 4.320 0.000 0.000 0.205 235 K C 1.520 178.124 176.600 0.006 0.000 1.051 235 K CA 1.744 58.030 56.287 -0.002 0.000 0.941 235 K CB -1.035 31.462 32.500 -0.005 0.000 0.719 235 K HN 0.468 nan 8.250 nan 0.000 0.440 236 Q N 1.093 120.896 119.800 0.004 0.000 2.084 236 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 236 Q C 2.259 178.271 176.000 0.019 0.000 0.978 236 Q CA 3.112 58.922 55.803 0.012 0.000 0.844 236 Q CB -0.720 28.011 28.738 -0.012 0.000 0.898 236 Q HN 0.694 nan 8.270 nan 0.000 0.426 237 T N -1.849 112.700 114.554 -0.009 0.000 2.777 237 T HA -0.129 4.221 4.350 0.000 0.000 0.266 237 T C 1.711 176.439 174.700 0.046 0.000 1.040 237 T CA 1.266 63.363 62.100 -0.004 0.000 1.141 237 T CB -0.437 68.420 68.868 -0.018 0.000 0.868 237 T HN 0.432 nan 8.240 nan 0.000 0.444 238 E N 1.026 121.245 120.200 0.030 0.000 2.077 238 E HA -0.125 4.225 4.350 0.000 0.000 0.193 238 E C 2.438 179.059 176.600 0.036 0.000 0.989 238 E CA 1.275 57.691 56.400 0.026 0.000 0.800 238 E CB -0.147 29.557 29.700 0.007 0.000 0.746 238 E HN 0.543 nan 8.360 nan 0.000 0.452 239 S N -0.330 115.397 115.700 0.045 0.000 2.368 239 S HA -0.164 4.306 4.470 0.000 0.000 0.225 239 S C 1.732 176.371 174.600 0.064 0.000 1.030 239 S CA 0.687 58.911 58.200 0.041 0.000 0.999 239 S CB -0.413 62.812 63.200 0.041 0.000 0.844 239 S HN 0.408 nan 8.310 nan 0.000 0.459 240 H N 0.925 119.987 119.070 -0.013 0.000 2.290 240 H HA -0.099 4.457 4.556 0.000 0.000 0.298 240 H C 2.416 177.737 175.328 -0.012 0.000 1.087 240 H CA 1.618 57.659 56.048 -0.011 0.000 1.291 240 H CB -0.192 29.566 29.762 -0.007 0.000 1.369 240 H HN 0.444 nan 8.280 nan 0.000 0.492 241 A N 0.205 123.092 122.820 0.111 0.000 1.968 241 A HA -0.061 4.259 4.320 0.000 0.000 0.217 241 A C 2.728 180.320 177.584 0.012 0.000 1.169 241 A CA 1.001 53.069 52.037 0.052 0.000 0.638 241 A CB -0.619 18.412 19.000 0.052 0.000 0.812 241 A HN 0.238 nan 8.150 nan 0.000 0.446 242 V N 0.052 119.970 119.914 0.006 0.000 2.407 242 V HA -0.271 3.849 4.120 0.000 0.000 0.248 242 V C 2.461 178.537 176.094 -0.030 0.000 1.055 242 V CA 2.400 64.692 62.300 -0.014 0.000 1.049 242 V CB -0.579 31.231 31.823 -0.021 0.000 0.662 242 V HN 0.554 nan 8.190 nan 0.000 0.455 243 K N -0.378 119.995 120.400 -0.044 0.000 2.097 243 K HA -0.113 4.207 4.320 0.000 0.000 0.206 243 K C 1.923 178.485 176.600 -0.063 0.000 1.049 243 K CA 1.513 57.759 56.287 -0.067 0.000 0.933 243 K CB -0.256 32.176 32.500 -0.113 0.000 0.717 243 K HN 0.405 nan 8.250 nan 0.000 0.442 244 I N -0.218 120.319 120.570 -0.056 0.000 2.252 244 I HA -0.237 3.933 4.170 0.000 0.000 0.245 244 I C 2.181 178.280 176.117 -0.031 0.000 1.102 244 I CA 0.770 62.043 61.300 -0.044 0.000 1.385 244 I CB -0.157 37.825 38.000 -0.029 0.000 1.064 244 I HN -0.027 nan 8.210 nan 0.000 0.414 245 V N 0.288 120.190 119.914 -0.021 0.000 2.515 245 V HA -0.188 3.932 4.120 0.000 0.000 0.250 245 V C 2.298 178.380 176.094 -0.019 0.000 1.058 245 V CA 1.543 63.834 62.300 -0.014 0.000 1.064 245 V CB 0.167 31.987 31.823 -0.004 0.000 0.675 245 V HN 0.215 nan 8.190 nan 0.000 0.461 246 V N -0.301 119.599 119.914 -0.025 0.000 2.323 246 V HA -0.144 3.976 4.120 0.000 0.000 0.244 246 V C 2.513 178.591 176.094 -0.028 0.000 1.041 246 V CA 2.021 64.306 62.300 -0.025 0.000 1.025 246 V CB -0.577 31.229 31.823 -0.028 0.000 0.656 246 V HN 0.572 nan 8.190 nan 0.000 0.451 247 E N 0.761 120.941 120.200 -0.034 0.000 2.153 247 E HA -0.150 4.200 4.350 0.000 0.000 0.194 247 E C 2.110 178.690 176.600 -0.034 0.000 0.988 247 E CA 1.500 57.879 56.400 -0.035 0.000 0.811 247 E CB -0.422 29.253 29.700 -0.043 0.000 0.746 247 E HN 0.523 nan 8.360 nan 0.000 0.466 248 A N 0.557 123.357 122.820 -0.033 0.000 1.898 248 A HA 0.010 4.330 4.320 0.000 0.000 0.216 248 A C 2.417 179.982 177.584 -0.032 0.000 1.181 248 A CA 1.813 53.830 52.037 -0.034 0.000 0.620 248 A CB -0.885 18.096 19.000 -0.031 0.000 0.819 248 A HN 0.337 nan 8.150 nan 0.000 0.442 249 A N -0.365 122.438 122.820 -0.027 0.000 1.940 249 A HA -0.187 4.133 4.320 0.000 0.000 0.219 249 A C 2.217 179.785 177.584 -0.027 0.000 1.176 249 A CA 1.684 53.705 52.037 -0.027 0.000 0.631 249 A CB -0.490 18.495 19.000 -0.024 0.000 0.814 249 A HN 0.527 nan 8.150 nan 0.000 0.446 250 R N -0.881 119.604 120.500 -0.026 0.000 2.091 250 R HA -0.101 4.239 4.340 0.000 0.000 0.238 250 R C 2.322 178.607 176.300 -0.025 0.000 1.136 250 R CA 1.729 57.814 56.100 -0.024 0.000 0.959 250 R CB -0.183 30.103 30.300 -0.024 0.000 0.856 250 R HN 0.489 nan 8.270 nan 0.000 0.437 251 R N -0.370 120.112 120.500 -0.029 0.000 2.236 251 R HA 0.023 4.363 4.340 0.000 0.000 0.208 251 R C 1.318 177.600 176.300 -0.029 0.000 1.036 251 R CA 0.642 56.724 56.100 -0.030 0.000 1.001 251 R CB 0.223 30.501 30.300 -0.038 0.000 0.896 251 R HN 0.192 nan 8.270 nan 0.000 0.464 252 L N 0.318 121.523 121.223 -0.030 0.000 2.728 252 L HA 0.220 4.560 4.340 0.000 0.000 0.238 252 L C 0.267 177.120 176.870 -0.027 0.000 1.143 252 L CA -0.243 54.580 54.840 -0.028 0.000 0.937 252 L CB 0.297 42.337 42.059 -0.031 0.000 1.225 252 L HN 0.037 nan 8.230 nan 0.000 0.507 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502