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 3go7_1_B DATA FIRST_RESID 13 DATA SEQUENCE APRVCVVGSV NMDLTFVVDA LPRPGETVLA ASLTRTPGGK GANQAVAAAR DATA SEQUENCE AGAQVQFSGA FGDDPAAAQL RAHLRANAVG LDRTVTVPGP SGTAIIVVDA DATA SEQUENCE SAENTVLVAP GANAHLTPVP SAVANCDVLL TQLEIPVATA LAAARAAQSA DATA SEQUENCE DAVVMVNASP AGQDRSSLQD LAAIADVVIA NEHEANDWPS PPTHFVITLG DATA SEQUENCE VRGARYVGAD GVFEVPAPTV TPVDTAGAGD VFAGVLAANW PRNPGSPAER DATA SEQUENCE LRALRRACAA GALATLVSGV GDCAPAAAAI DAALRAN 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.594 177.584 0.016 0.000 1.274 13 A CA 0.000 52.043 52.037 0.010 0.000 0.836 13 A CB 0.000 19.006 19.000 0.010 0.000 0.831 14 P HA 0.425 nan 4.420 nan 0.000 0.271 14 P C -0.548 176.772 177.300 0.032 0.000 1.216 14 P CA 0.055 63.172 63.100 0.029 0.000 0.771 14 P CB 0.566 32.287 31.700 0.035 0.000 0.864 15 R N 1.585 122.106 120.500 0.036 0.000 2.207 15 R HA 0.477 4.812 4.340 -0.007 0.000 0.334 15 R C -0.528 175.797 176.300 0.042 0.000 1.013 15 R CA -0.567 55.554 56.100 0.036 0.000 0.858 15 R CB 0.955 31.274 30.300 0.032 0.000 1.094 15 R HN 0.257 nan 8.270 nan 0.000 0.457 16 V N 3.031 122.971 119.914 0.043 0.000 2.555 16 V HA 0.379 4.494 4.120 -0.007 0.000 0.302 16 V C -0.609 175.514 176.094 0.049 0.000 1.038 16 V CA -0.899 61.428 62.300 0.046 0.000 0.887 16 V CB 1.943 33.795 31.823 0.049 0.000 0.991 16 V HN 0.848 nan 8.190 nan 0.000 0.434 17 C N 5.678 125.002 119.300 0.040 0.000 2.340 17 C HA 0.798 5.254 4.460 -0.007 0.000 0.323 17 C C -0.427 174.584 174.990 0.034 0.000 1.260 17 C CA -0.245 58.793 59.018 0.034 0.000 1.464 17 C CB 0.368 28.116 27.740 0.013 0.000 2.156 17 C HN 0.708 nan 8.230 nan 0.000 0.476 18 V N 6.945 126.894 119.914 0.059 0.000 2.370 18 V HA 0.493 4.608 4.120 -0.007 0.000 0.283 18 V C -0.182 175.875 176.094 -0.062 0.000 1.023 18 V CA -0.408 61.938 62.300 0.076 0.000 0.857 18 V CB 1.514 33.484 31.823 0.245 0.000 0.985 18 V HN 0.696 nan 8.190 nan 0.000 0.443 19 V N 4.657 124.524 119.914 -0.078 0.000 2.326 19 V HA 0.944 5.059 4.120 -0.007 0.000 0.281 19 V C 0.566 176.605 176.094 -0.092 0.000 1.015 19 V CA 0.348 62.546 62.300 -0.171 0.000 0.823 19 V CB 0.889 32.644 31.823 -0.112 0.000 1.009 19 V HN 1.111 nan 8.190 nan 0.000 0.436 20 G N 3.160 111.892 108.800 -0.113 0.000 2.489 20 G HA2 0.555 4.511 3.960 -0.007 0.000 0.305 20 G HA3 0.555 4.511 3.960 -0.007 0.000 0.305 20 G C -0.716 174.264 174.900 0.133 0.000 1.311 20 G CA -0.044 45.090 45.100 0.056 0.000 0.813 20 G HN 0.728 nan 8.290 nan 0.000 0.480 21 S N -1.671 114.115 115.700 0.144 0.000 2.610 21 S HA 0.700 5.165 4.470 -0.007 0.000 0.273 21 S C -0.423 174.258 174.600 0.134 0.000 1.274 21 S CA -0.606 57.659 58.200 0.108 0.000 1.023 21 S CB 1.820 65.043 63.200 0.039 0.000 0.962 21 S HN 1.712 nan 8.310 nan 0.000 0.523 22 V N 2.238 122.175 119.914 0.038 0.000 2.483 22 V HA 0.562 4.677 4.120 -0.007 0.000 0.297 22 V C -1.646 174.424 176.094 -0.041 0.000 1.027 22 V CA -0.709 61.554 62.300 -0.061 0.000 0.855 22 V CB 1.528 33.246 31.823 -0.175 0.000 0.995 22 V HN 0.978 nan 8.190 nan 0.000 0.424 23 N N 5.216 123.895 118.700 -0.034 0.000 2.335 23 N HA 0.538 5.274 4.740 -0.007 0.000 0.304 23 N C -0.762 174.736 175.510 -0.022 0.000 1.135 23 N CA -0.647 52.394 53.050 -0.015 0.000 0.817 23 N CB 1.832 40.312 38.487 -0.012 0.000 1.294 23 N HN 0.699 nan 8.380 nan 0.000 0.497 24 M N 1.557 121.158 119.600 0.001 0.000 2.105 24 M HA 0.239 4.714 4.480 -0.007 0.000 0.350 24 M C -1.181 175.113 176.300 -0.011 0.000 1.308 24 M CA -0.344 54.950 55.300 -0.011 0.000 1.108 24 M CB -0.249 32.360 32.600 0.014 0.000 1.622 24 M HN 0.240 nan 8.290 nan 0.000 0.468 25 D N 5.304 125.684 120.400 -0.034 0.000 2.295 25 D HA 0.316 4.951 4.640 -0.007 0.000 0.248 25 D C -1.035 175.246 176.300 -0.031 0.000 1.154 25 D CA 0.035 54.022 54.000 -0.022 0.000 0.857 25 D CB 0.704 41.482 40.800 -0.037 0.000 1.117 25 D HN 0.403 nan 8.370 nan 0.000 0.468 26 L N 2.753 123.977 121.223 0.000 0.000 2.276 26 L HA 0.290 4.625 4.340 -0.007 0.000 0.286 26 L C 0.278 177.117 176.870 -0.052 0.000 1.024 26 L CA -0.370 54.434 54.840 -0.060 0.000 0.826 26 L CB 1.167 43.254 42.059 0.047 0.000 1.211 26 L HN 0.183 nan 8.230 nan 0.000 0.422 27 T N 4.504 118.958 114.554 -0.167 0.000 2.743 27 T HA 0.505 4.851 4.350 -0.007 0.000 0.292 27 T C -0.310 174.272 174.700 -0.197 0.000 0.972 27 T CA -0.097 61.954 62.100 -0.082 0.000 0.967 27 T CB 0.039 68.878 68.868 -0.048 0.000 0.926 27 T HN 0.052 nan 8.240 nan 0.000 0.459 28 F N 2.206 122.154 119.950 -0.003 0.000 2.415 28 F HA 0.458 4.987 4.527 0.004 0.000 0.348 28 F C 0.262 176.061 175.800 -0.002 0.000 1.119 28 F CA -1.008 56.990 58.000 -0.002 0.000 1.069 28 F CB 1.253 40.252 39.000 -0.002 0.000 1.124 28 F HN 0.193 nan 8.300 nan 0.000 0.472 29 V N 5.323 125.318 119.914 0.136 0.000 2.406 29 V HA 0.529 4.644 4.120 -0.007 0.000 0.272 29 V C -0.181 175.974 176.094 0.100 0.000 1.043 29 V CA -0.558 61.795 62.300 0.090 0.000 0.915 29 V CB 1.113 32.962 31.823 0.042 0.000 0.988 29 V HN 0.594 nan 8.190 nan 0.000 0.466 30 V N 1.383 121.344 119.914 0.079 0.000 3.102 30 V HA 0.647 4.763 4.120 -0.007 0.000 0.312 30 V C 0.482 176.596 176.094 0.033 0.000 1.135 30 V CA -0.548 61.786 62.300 0.057 0.000 1.022 30 V CB 2.127 33.977 31.823 0.044 0.000 1.056 30 V HN 0.584 nan 8.190 nan 0.000 0.436 31 D N 1.966 122.380 120.400 0.024 0.000 2.087 31 D HA 0.217 4.852 4.640 -0.007 0.000 0.201 31 D C 0.646 176.952 176.300 0.010 0.000 0.980 31 D CA 1.956 55.965 54.000 0.015 0.000 0.849 31 D CB 0.090 40.897 40.800 0.012 0.000 1.001 31 D HN 1.170 nan 8.370 nan 0.000 0.452 32 A N -0.169 122.654 122.820 0.005 0.000 2.380 32 A HA 0.556 4.871 4.320 -0.007 0.000 0.315 32 A C -0.504 177.076 177.584 -0.007 0.000 1.101 32 A CA -0.698 51.339 52.037 -0.000 0.000 0.771 32 A CB 0.895 19.893 19.000 -0.003 0.000 1.287 32 A HN 0.307 nan 8.150 nan 0.000 0.436 33 L N 2.390 123.606 121.223 -0.012 0.000 2.554 33 L HA 0.112 4.447 4.340 -0.007 0.000 0.293 33 L C -1.566 175.287 176.870 -0.029 0.000 1.252 33 L CA -0.763 54.062 54.840 -0.025 0.000 0.862 33 L CB 0.153 42.197 42.059 -0.024 0.000 1.113 33 L HN 0.535 nan 8.230 nan 0.000 0.510 34 P HA 0.161 nan 4.420 nan 0.000 0.271 34 P C -0.709 176.573 177.300 -0.031 0.000 1.216 34 P CA -0.195 62.882 63.100 -0.038 0.000 0.771 34 P CB 0.695 32.363 31.700 -0.054 0.000 0.864 35 R N 3.245 123.731 120.500 -0.023 0.000 2.649 35 R HA 0.321 4.657 4.340 -0.007 0.000 0.270 35 R C -1.921 174.367 176.300 -0.020 0.000 1.105 35 R CA -1.591 54.497 56.100 -0.019 0.000 1.193 35 R CB -0.756 29.535 30.300 -0.014 0.000 1.120 35 R HN 0.372 nan 8.270 nan 0.000 0.561 36 P HA -0.037 nan 4.420 nan 0.000 0.262 36 P C 0.273 177.564 177.300 -0.015 0.000 1.182 36 P CA 1.057 64.147 63.100 -0.016 0.000 0.761 36 P CB 0.456 32.149 31.700 -0.013 0.000 0.795 37 G N 1.549 110.339 108.800 -0.016 0.000 2.168 37 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.263 37 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.263 37 G C 0.114 175.005 174.900 -0.015 0.000 0.977 37 G CA 0.115 45.206 45.100 -0.014 0.000 0.659 37 G HN 0.643 nan 8.290 nan 0.000 0.533 38 E N 0.344 120.533 120.200 -0.018 0.000 2.202 38 E HA 0.603 4.948 4.350 -0.007 0.000 0.272 38 E C -0.481 176.105 176.600 -0.023 0.000 0.951 38 E CA -0.410 55.980 56.400 -0.018 0.000 0.813 38 E CB 0.994 30.683 29.700 -0.017 0.000 1.151 38 E HN 0.084 nan 8.360 nan 0.000 0.398 39 T N 2.557 117.099 114.554 -0.020 0.000 2.771 39 T HA 0.409 4.755 4.350 -0.007 0.000 0.281 39 T C -0.694 173.994 174.700 -0.020 0.000 0.982 39 T CA -0.537 61.549 62.100 -0.023 0.000 0.978 39 T CB 1.259 70.118 68.868 -0.016 0.000 0.930 39 T HN 0.208 nan 8.240 nan 0.000 0.447 40 V N 4.236 124.133 119.914 -0.028 0.000 2.769 40 V HA 0.516 4.632 4.120 -0.007 0.000 0.312 40 V C -0.416 175.671 176.094 -0.011 0.000 1.061 40 V CA -0.970 61.318 62.300 -0.020 0.000 0.931 40 V CB 2.010 33.816 31.823 -0.028 0.000 1.010 40 V HN 0.728 nan 8.190 nan 0.000 0.433 41 L N 3.498 124.727 121.223 0.009 0.000 2.309 41 L HA 0.746 5.081 4.340 -0.007 0.000 0.282 41 L C 0.477 177.379 176.870 0.053 0.000 1.036 41 L CA -0.421 54.438 54.840 0.031 0.000 0.806 41 L CB 1.586 43.663 42.059 0.030 0.000 1.220 41 L HN 0.751 nan 8.230 nan 0.000 0.429 42 A N 2.034 124.916 122.820 0.103 0.000 2.316 42 A HA 0.616 4.932 4.320 -0.007 0.000 0.284 42 A C 0.945 178.586 177.584 0.095 0.000 1.115 42 A CA 0.239 52.363 52.037 0.145 0.000 0.812 42 A CB 1.147 20.345 19.000 0.331 0.000 1.064 42 A HN 0.932 nan 8.150 nan 0.000 0.489 43 A N 1.535 124.398 122.820 0.073 0.000 1.898 43 A HA 0.288 4.604 4.320 -0.007 0.000 0.216 43 A C 1.241 178.845 177.584 0.033 0.000 1.181 43 A CA 1.802 53.865 52.037 0.044 0.000 0.620 43 A CB -0.551 18.468 19.000 0.032 0.000 0.819 43 A HN 1.852 nan 8.150 nan 0.000 0.442 44 S N -2.224 113.495 115.700 0.031 0.000 2.579 44 S HA 0.641 5.107 4.470 -0.007 0.000 0.272 44 S C -1.214 173.334 174.600 -0.087 0.000 1.141 44 S CA -0.703 57.486 58.200 -0.019 0.000 0.843 44 S CB 1.507 64.690 63.200 -0.030 0.000 1.122 44 S HN 0.950 nan 8.310 nan 0.000 0.468 45 L N 1.169 122.279 121.223 -0.190 0.000 2.381 45 L HA 0.826 5.162 4.340 -0.007 0.000 0.274 45 L C -1.045 175.653 176.870 -0.285 0.000 0.988 45 L CA 0.175 54.751 54.840 -0.440 0.000 0.824 45 L CB 1.956 43.645 42.059 -0.616 0.000 1.263 45 L HN 0.917 nan 8.230 nan 0.000 0.410 46 T N 4.573 118.960 114.554 -0.278 0.000 2.824 46 T HA 0.583 4.929 4.350 -0.007 0.000 0.282 46 T C -0.365 174.235 174.700 -0.168 0.000 0.993 46 T CA -0.541 61.458 62.100 -0.169 0.000 0.967 46 T CB 1.229 70.031 68.868 -0.110 0.000 0.960 46 T HN 0.534 nan 8.240 nan 0.000 0.441 47 R N 2.068 122.494 120.500 -0.122 0.000 2.255 47 R HA 0.639 4.974 4.340 -0.007 0.000 0.326 47 R C -0.267 175.987 176.300 -0.077 0.000 0.986 47 R CA -0.697 55.344 56.100 -0.098 0.000 0.847 47 R CB 1.106 31.360 30.300 -0.075 0.000 1.111 47 R HN 0.749 nan 8.270 nan 0.000 0.452 48 T N 0.806 115.311 114.554 -0.082 0.000 2.928 48 T HA 0.399 4.744 4.350 -0.007 0.000 0.296 48 T C -2.749 171.864 174.700 -0.145 0.000 1.000 48 T CA -2.591 59.451 62.100 -0.097 0.000 0.989 48 T CB 2.199 71.019 68.868 -0.079 0.000 1.005 48 T HN 0.185 nan 8.240 nan 0.000 0.442 49 P HA 0.510 nan 4.420 nan 0.000 0.269 49 P C 0.490 177.577 177.300 -0.354 0.000 1.209 49 P CA 0.419 63.304 63.100 -0.357 0.000 0.776 49 P CB 0.805 32.077 31.700 -0.713 0.000 0.876 50 G N 0.030 108.698 108.800 -0.219 0.000 2.635 50 G HA2 0.610 4.565 3.960 -0.007 0.000 0.194 50 G HA3 0.610 4.565 3.960 -0.007 0.000 0.194 50 G C -0.529 174.316 174.900 -0.091 0.000 1.198 50 G CA -0.022 44.994 45.100 -0.139 0.000 0.972 50 G HN 0.773 nan 8.290 nan 0.000 0.520 51 G N -0.703 108.067 108.800 -0.049 0.000 2.777 51 G HA2 -0.033 3.922 3.960 -0.007 0.000 0.686 51 G HA3 -0.033 3.922 3.960 -0.007 0.000 0.686 51 G C 0.488 175.381 174.900 -0.012 0.000 1.177 51 G CA 0.522 45.607 45.100 -0.025 0.000 0.775 51 G HN 0.772 nan 8.290 nan 0.000 0.613 52 K N 1.150 121.557 120.400 0.012 0.000 2.020 52 K HA -0.128 4.187 4.320 -0.007 0.000 0.212 52 K C 2.901 179.528 176.600 0.045 0.000 1.050 52 K CA 2.035 58.338 56.287 0.026 0.000 0.929 52 K CB -0.311 32.207 32.500 0.030 0.000 0.714 52 K HN 0.799 nan 8.250 nan 0.000 0.443 53 G N 1.068 109.919 108.800 0.085 0.000 2.446 53 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.217 53 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.217 53 G C 1.637 176.584 174.900 0.078 0.000 1.168 53 G CA 1.159 46.377 45.100 0.196 0.000 0.771 53 G HN 0.392 nan 8.290 nan 0.000 0.551 54 A N 1.151 123.880 122.820 -0.152 0.000 1.873 54 A HA -0.057 4.259 4.320 -0.007 0.000 0.215 54 A C 2.307 179.834 177.584 -0.095 0.000 1.186 54 A CA 1.870 53.703 52.037 -0.340 0.000 0.616 54 A CB -0.482 18.323 19.000 -0.325 0.000 0.823 54 A HN 0.341 nan 8.150 nan 0.000 0.442 55 N N 0.313 118.996 118.700 -0.028 0.000 2.061 55 N HA -0.211 4.524 4.740 -0.007 0.000 0.193 55 N C 1.863 177.389 175.510 0.027 0.000 1.030 55 N CA 1.909 54.971 53.050 0.020 0.000 0.856 55 N CB -0.601 37.898 38.487 0.020 0.000 1.023 55 N HN 0.692 nan 8.380 nan 0.000 0.424 56 Q N 0.160 119.979 119.800 0.033 0.000 2.124 56 Q HA 0.051 4.387 4.340 -0.007 0.000 0.202 56 Q C 2.098 178.126 176.000 0.045 0.000 0.977 56 Q CA 1.368 57.199 55.803 0.046 0.000 0.850 56 Q CB -0.136 28.637 28.738 0.057 0.000 0.901 56 Q HN 0.418 nan 8.270 nan 0.000 0.429 57 A N 0.509 123.356 122.820 0.045 0.000 1.873 57 A HA -0.131 4.184 4.320 -0.007 0.000 0.215 57 A C 2.359 179.955 177.584 0.019 0.000 1.186 57 A CA 1.313 53.384 52.037 0.056 0.000 0.616 57 A CB -0.698 18.338 19.000 0.061 0.000 0.823 57 A HN 0.198 nan 8.150 nan 0.000 0.442 58 V N 0.038 119.949 119.914 -0.005 0.000 2.295 58 V HA -0.263 3.852 4.120 -0.007 0.000 0.246 58 V C 3.078 179.172 176.094 0.000 0.000 1.049 58 V CA 1.976 64.267 62.300 -0.015 0.000 1.024 58 V CB -1.432 30.384 31.823 -0.010 0.000 0.648 58 V HN 0.616 nan 8.190 nan 0.000 0.447 59 A N 0.196 123.026 122.820 0.015 0.000 1.892 59 A HA -0.230 4.086 4.320 -0.007 0.000 0.218 59 A C 2.429 180.019 177.584 0.010 0.000 1.188 59 A CA 2.590 54.636 52.037 0.016 0.000 0.631 59 A CB -0.934 18.081 19.000 0.025 0.000 0.822 59 A HN 0.620 nan 8.150 nan 0.000 0.447 60 A N -0.503 122.326 122.820 0.016 0.000 1.933 60 A HA 0.191 4.506 4.320 -0.007 0.000 0.218 60 A C 2.502 180.095 177.584 0.014 0.000 1.175 60 A CA 2.107 54.154 52.037 0.017 0.000 0.628 60 A CB -0.957 18.062 19.000 0.031 0.000 0.814 60 A HN 1.070 nan 8.150 nan 0.000 0.444 61 A N -0.217 122.611 122.820 0.012 0.000 1.873 61 A HA -0.123 4.192 4.320 -0.007 0.000 0.215 61 A C 2.228 179.811 177.584 -0.002 0.000 1.186 61 A CA 1.392 53.433 52.037 0.006 0.000 0.616 61 A CB -0.482 18.517 19.000 -0.000 0.000 0.823 61 A HN 0.512 nan 8.150 nan 0.000 0.442 62 R N -0.496 119.999 120.500 -0.007 0.000 2.127 62 R HA -0.113 4.223 4.340 -0.007 0.000 0.238 62 R C 2.182 178.479 176.300 -0.004 0.000 1.134 62 R CA 1.151 57.246 56.100 -0.008 0.000 0.975 62 R CB -0.424 29.871 30.300 -0.009 0.000 0.865 62 R HN 0.505 nan 8.270 nan 0.000 0.447 63 A N -0.242 122.577 122.820 -0.002 0.000 2.209 63 A HA 0.116 4.431 4.320 -0.007 0.000 0.212 63 A C 1.438 179.021 177.584 -0.001 0.000 1.158 63 A CA 1.135 53.170 52.037 -0.003 0.000 0.742 63 A CB -0.053 18.944 19.000 -0.007 0.000 0.790 63 A HN 0.499 nan 8.150 nan 0.000 0.472 64 G N -2.750 106.050 108.800 0.002 0.000 2.184 64 G HA2 0.187 4.142 3.960 -0.007 0.000 0.206 64 G HA3 0.187 4.142 3.960 -0.007 0.000 0.206 64 G C 0.353 175.258 174.900 0.009 0.000 0.995 64 G CA 0.121 45.223 45.100 0.003 0.000 0.651 64 G HN 1.446 nan 8.290 nan 0.000 0.511 65 A N -0.165 122.663 122.820 0.014 0.000 2.332 65 A HA 0.722 5.038 4.320 -0.007 0.000 0.258 65 A C 0.458 178.056 177.584 0.022 0.000 1.087 65 A CA 0.110 52.160 52.037 0.021 0.000 0.802 65 A CB 0.417 19.434 19.000 0.028 0.000 1.042 65 A HN 0.424 nan 8.150 nan 0.000 0.489 66 Q N 0.460 120.275 119.800 0.026 0.000 2.337 66 Q HA 0.459 4.794 4.340 -0.007 0.000 0.255 66 Q C -1.026 174.997 176.000 0.039 0.000 0.997 66 Q CA -0.209 55.611 55.803 0.028 0.000 0.925 66 Q CB 1.136 29.889 28.738 0.026 0.000 1.212 66 Q HN 0.517 nan 8.270 nan 0.000 0.436 67 V N 3.286 123.227 119.914 0.046 0.000 2.547 67 V HA 0.340 4.456 4.120 -0.007 0.000 0.299 67 V C -0.214 175.931 176.094 0.084 0.000 1.040 67 V CA -0.889 61.451 62.300 0.066 0.000 0.913 67 V CB 1.805 33.671 31.823 0.071 0.000 0.992 67 V HN 0.657 nan 8.190 nan 0.000 0.449 68 Q N 2.964 122.821 119.800 0.096 0.000 2.330 68 Q HA 0.469 4.804 4.340 -0.007 0.000 0.269 68 Q C -1.324 174.773 176.000 0.160 0.000 1.022 68 Q CA -0.431 55.438 55.803 0.110 0.000 0.796 68 Q CB 2.742 31.518 28.738 0.063 0.000 1.271 68 Q HN 0.710 nan 8.270 nan 0.000 0.450 69 F N 1.825 121.804 119.950 0.049 0.000 2.415 69 F HA 0.378 4.902 4.527 -0.005 0.000 0.348 69 F C -0.183 175.647 175.800 0.050 0.000 1.119 69 F CA -0.545 57.485 58.000 0.049 0.000 1.069 69 F CB 1.385 40.427 39.000 0.071 0.000 1.124 69 F HN 0.311 nan 8.300 nan 0.000 0.472 70 S N 5.056 120.283 115.700 -0.789 0.000 2.594 70 S HA 0.842 5.307 4.470 -0.007 0.000 0.322 70 S C -0.411 173.601 174.600 -0.979 0.000 1.085 70 S CA 0.140 57.961 58.200 -0.631 0.000 1.116 70 S CB 0.161 63.180 63.200 -0.302 0.000 0.979 70 S HN 1.197 nan 8.310 nan 0.000 0.465 71 G N 2.164 110.464 108.800 -0.834 0.000 2.721 71 G HA2 0.759 4.715 3.960 -0.007 0.000 0.296 71 G HA3 0.759 4.715 3.960 -0.007 0.000 0.296 71 G C -1.472 173.252 174.900 -0.293 0.000 1.383 71 G CA -0.315 44.438 45.100 -0.579 0.000 0.788 71 G HN 1.118 nan 8.290 nan 0.000 0.500 72 A N -0.396 122.261 122.820 -0.271 0.000 2.319 72 A HA 0.801 5.116 4.320 -0.007 0.000 0.310 72 A C -1.217 176.186 177.584 -0.302 0.000 1.152 72 A CA -0.569 51.367 52.037 -0.167 0.000 0.783 72 A CB 0.516 19.494 19.000 -0.037 0.000 1.184 72 A HN 0.484 nan 8.150 nan 0.000 0.474 73 F N 1.604 121.619 119.950 0.109 0.000 2.397 73 F HA 0.571 5.093 4.527 -0.007 0.000 0.331 73 F C 1.367 177.212 175.800 0.075 0.000 1.090 73 F CA 0.150 58.206 58.000 0.093 0.000 1.065 73 F CB 1.413 40.465 39.000 0.086 0.000 1.184 73 F HN 0.702 nan 8.300 nan 0.000 0.499 74 G N 0.281 109.230 108.800 0.248 0.000 2.570 74 G HA2 0.194 4.149 3.960 -0.007 0.000 0.276 74 G HA3 0.194 4.149 3.960 -0.007 0.000 0.276 74 G C -0.058 174.930 174.900 0.147 0.000 1.346 74 G CA -0.329 44.870 45.100 0.165 0.000 1.034 74 G HN 0.728 nan 8.290 nan 0.000 0.512 75 D N -1.307 119.150 120.400 0.096 0.000 2.395 75 D HA 0.063 4.699 4.640 -0.007 0.000 0.213 75 D C 0.131 176.463 176.300 0.054 0.000 1.110 75 D CA -0.327 53.714 54.000 0.067 0.000 0.835 75 D CB -0.137 40.691 40.800 0.047 0.000 0.965 75 D HN 0.327 nan 8.370 nan 0.000 0.505 76 D N 0.266 120.704 120.400 0.064 0.000 2.371 76 D HA 0.088 4.723 4.640 -0.007 0.000 0.242 76 D C -1.554 174.772 176.300 0.043 0.000 1.218 76 D CA -1.720 52.311 54.000 0.052 0.000 0.945 76 D CB 0.172 41.006 40.800 0.057 0.000 1.137 76 D HN -0.151 nan 8.370 nan 0.000 0.464 77 P HA -0.100 nan 4.420 nan 0.000 0.216 77 P C 1.349 178.664 177.300 0.025 0.000 1.150 77 P CA 2.307 65.419 63.100 0.021 0.000 0.837 77 P CB -0.109 31.602 31.700 0.017 0.000 0.786 78 A N 0.479 123.322 122.820 0.038 0.000 1.927 78 A HA -0.269 4.046 4.320 -0.007 0.000 0.220 78 A C 2.365 179.992 177.584 0.070 0.000 1.185 78 A CA 2.581 54.647 52.037 0.048 0.000 0.639 78 A CB -1.690 17.345 19.000 0.058 0.000 0.820 78 A HN 0.228 nan 8.150 nan 0.000 0.451 79 A N -0.404 122.471 122.820 0.092 0.000 1.948 79 A HA 0.082 4.397 4.320 -0.007 0.000 0.220 79 A C 2.505 180.066 177.584 -0.039 0.000 1.177 79 A CA 2.354 54.461 52.037 0.116 0.000 0.636 79 A CB -1.031 18.051 19.000 0.135 0.000 0.815 79 A HN 1.238 nan 8.150 nan 0.000 0.449 80 A N -0.997 121.799 122.820 -0.039 0.000 1.933 80 A HA -0.214 4.102 4.320 -0.007 0.000 0.218 80 A C 2.176 179.729 177.584 -0.051 0.000 1.175 80 A CA 1.827 53.821 52.037 -0.072 0.000 0.628 80 A CB -0.506 18.470 19.000 -0.041 0.000 0.814 80 A HN 0.683 nan 8.150 nan 0.000 0.444 81 Q N -0.370 119.425 119.800 -0.008 0.000 2.083 81 Q HA -0.071 4.265 4.340 -0.007 0.000 0.198 81 Q C 1.930 177.957 176.000 0.045 0.000 0.969 81 Q CA 1.247 57.058 55.803 0.013 0.000 0.838 81 Q CB -0.241 28.504 28.738 0.012 0.000 0.900 81 Q HN 0.698 nan 8.270 nan 0.000 0.436 82 L N -0.038 121.228 121.223 0.072 0.000 2.046 82 L HA -0.187 4.148 4.340 -0.007 0.000 0.208 82 L C 2.629 179.584 176.870 0.142 0.000 1.077 82 L CA 1.325 56.266 54.840 0.168 0.000 0.747 82 L CB -0.498 41.779 42.059 0.364 0.000 0.896 82 L HN 0.152 nan 8.230 nan 0.000 0.432 83 R N 0.224 120.654 120.500 -0.117 0.000 2.091 83 R HA -0.155 4.181 4.340 -0.007 0.000 0.238 83 R C 2.487 178.753 176.300 -0.056 0.000 1.136 83 R CA 1.430 57.394 56.100 -0.226 0.000 0.959 83 R CB -0.567 29.488 30.300 -0.409 0.000 0.856 83 R HN 0.395 nan 8.270 nan 0.000 0.437 84 A N 0.383 123.189 122.820 -0.023 0.000 1.902 84 A HA -0.238 4.078 4.320 -0.007 0.000 0.217 84 A C 1.928 179.530 177.584 0.031 0.000 1.181 84 A CA 1.803 53.840 52.037 -0.001 0.000 0.623 84 A CB -0.769 18.233 19.000 0.005 0.000 0.818 84 A HN 0.463 nan 8.150 nan 0.000 0.443 85 H N -0.008 119.049 119.070 -0.021 0.000 2.289 85 H HA -0.114 4.436 4.556 -0.010 0.000 0.296 85 H C 1.752 177.068 175.328 -0.021 0.000 1.091 85 H CA 2.286 58.324 56.048 -0.018 0.000 1.274 85 H CB -0.272 29.482 29.762 -0.013 0.000 1.364 85 H HN 0.367 nan 8.280 nan 0.000 0.490 86 L N -0.314 120.923 121.223 0.023 0.000 2.056 86 L HA -0.117 4.218 4.340 -0.007 0.000 0.207 86 L C 2.885 179.724 176.870 -0.052 0.000 1.078 86 L CA 1.520 56.337 54.840 -0.039 0.000 0.749 86 L CB -0.440 41.645 42.059 0.043 0.000 0.901 86 L HN 0.267 nan 8.230 nan 0.000 0.433 87 R N 0.422 120.909 120.500 -0.022 0.000 2.081 87 R HA -0.172 4.163 4.340 -0.007 0.000 0.235 87 R C 2.293 178.566 176.300 -0.045 0.000 1.131 87 R CA 1.431 57.519 56.100 -0.020 0.000 0.960 87 R CB -0.217 30.073 30.300 -0.017 0.000 0.856 87 R HN 0.345 nan 8.270 nan 0.000 0.436 88 A N 0.799 123.576 122.820 -0.072 0.000 1.969 88 A HA -0.085 4.230 4.320 -0.007 0.000 0.218 88 A C 1.395 178.918 177.584 -0.102 0.000 1.169 88 A CA 1.220 53.209 52.037 -0.080 0.000 0.635 88 A CB -0.290 18.658 19.000 -0.086 0.000 0.810 88 A HN 0.400 nan 8.150 nan 0.000 0.445 89 N N -0.249 118.361 118.700 -0.150 0.000 2.362 89 N HA 0.233 4.968 4.740 -0.007 0.000 0.204 89 N C 0.728 176.196 175.510 -0.070 0.000 1.166 89 N CA 0.788 53.758 53.050 -0.133 0.000 0.831 89 N CB 0.180 38.542 38.487 -0.208 0.000 1.008 89 N HN 0.583 nan 8.380 nan 0.000 0.472 90 A N -0.460 122.332 122.820 -0.046 0.000 2.847 90 A HA -0.183 4.132 4.320 -0.007 0.000 0.263 90 A C 0.261 177.846 177.584 0.002 0.000 1.391 90 A CA 0.462 52.489 52.037 -0.017 0.000 0.866 90 A CB -2.158 16.834 19.000 -0.014 0.000 1.057 90 A HN 0.091 nan 8.150 nan 0.000 0.673 91 V N 0.364 120.281 119.914 0.004 0.000 2.461 91 V HA 0.529 4.645 4.120 -0.007 0.000 0.275 91 V C 1.396 177.538 176.094 0.081 0.000 1.047 91 V CA 0.092 62.420 62.300 0.047 0.000 0.955 91 V CB 1.265 33.113 31.823 0.041 0.000 0.988 91 V HN 1.072 nan 8.190 nan 0.000 0.471 92 G N 4.119 112.978 108.800 0.099 0.000 2.441 92 G HA2 0.423 4.379 3.960 -0.007 0.000 0.243 92 G HA3 0.423 4.379 3.960 -0.007 0.000 0.243 92 G C 0.135 175.134 174.900 0.164 0.000 1.281 92 G CA -0.320 44.844 45.100 0.105 0.000 0.854 92 G HN 0.748 nan 8.290 nan 0.000 0.560 93 L N 1.173 122.481 121.223 0.143 0.000 3.229 93 L HA 0.171 4.507 4.340 -0.007 0.000 0.286 93 L C 1.096 178.044 176.870 0.129 0.000 1.239 93 L CA -0.173 54.780 54.840 0.188 0.000 1.035 93 L CB 0.502 42.675 42.059 0.190 0.000 1.408 93 L HN 0.443 nan 8.230 nan 0.000 0.593 94 D N 1.072 121.524 120.400 0.087 0.000 2.170 94 D HA -0.192 4.444 4.640 -0.007 0.000 0.193 94 D C 1.598 177.933 176.300 0.060 0.000 1.004 94 D CA 1.290 55.326 54.000 0.060 0.000 0.860 94 D CB 0.077 40.904 40.800 0.044 0.000 0.931 94 D HN 0.102 nan 8.370 nan 0.000 0.448 95 R N 0.559 121.094 120.500 0.058 0.000 2.507 95 R HA 0.176 4.512 4.340 -0.007 0.000 0.298 95 R C 0.218 176.534 176.300 0.025 0.000 0.999 95 R CA 0.067 56.184 56.100 0.029 0.000 1.082 95 R CB -0.259 30.039 30.300 -0.002 0.000 1.246 95 R HN 0.330 nan 8.270 nan 0.000 0.553 96 T N -1.515 113.099 114.554 0.099 0.000 2.824 96 T HA 0.516 4.862 4.350 -0.007 0.000 0.277 96 T C 0.697 175.490 174.700 0.154 0.000 0.975 96 T CA -0.598 61.592 62.100 0.149 0.000 0.966 96 T CB 1.676 70.805 68.868 0.435 0.000 1.054 96 T HN -0.028 nan 8.240 nan 0.000 0.533 97 V N -2.301 117.718 119.914 0.175 0.000 3.040 97 V HA 0.821 4.936 4.120 -0.007 0.000 0.312 97 V C -0.543 175.689 176.094 0.230 0.000 1.115 97 V CA -0.966 61.422 62.300 0.147 0.000 0.998 97 V CB 1.814 33.682 31.823 0.074 0.000 1.042 97 V HN 1.052 nan 8.190 nan 0.000 0.433 98 T N 2.988 117.643 114.554 0.168 0.000 2.791 98 T HA 0.646 4.992 4.350 -0.007 0.000 0.288 98 T C -0.287 174.476 174.700 0.105 0.000 0.999 98 T CA -0.278 61.923 62.100 0.168 0.000 0.952 98 T CB 1.072 70.011 68.868 0.117 0.000 0.938 98 T HN 1.434 nan 8.240 nan 0.000 0.444 99 V N 2.394 122.371 119.914 0.106 0.000 2.628 99 V HA 0.769 4.884 4.120 -0.007 0.000 0.306 99 V C -2.964 173.154 176.094 0.041 0.000 1.045 99 V CA -3.068 59.263 62.300 0.052 0.000 0.905 99 V CB 1.524 33.377 31.823 0.049 0.000 0.997 99 V HN 0.479 nan 8.190 nan 0.000 0.436 100 P HA 0.510 nan 4.420 nan 0.000 0.268 100 P C 0.459 177.770 177.300 0.019 0.000 1.208 100 P CA 1.914 65.016 63.100 0.004 0.000 0.777 100 P CB 0.454 32.140 31.700 -0.024 0.000 0.875 101 G N 1.982 110.804 108.800 0.037 0.000 2.549 101 G HA2 -0.054 3.901 3.960 -0.007 0.000 0.404 101 G HA3 -0.054 3.901 3.960 -0.007 0.000 0.404 101 G C -3.170 171.773 174.900 0.071 0.000 1.292 101 G CA -1.025 44.107 45.100 0.053 0.000 0.935 101 G HN 0.415 nan 8.290 nan 0.000 0.512 102 P HA 0.467 nan 4.420 nan 0.000 0.274 102 P C 0.250 177.603 177.300 0.089 0.000 1.231 102 P CA -0.135 63.010 63.100 0.075 0.000 0.790 102 P CB 0.992 32.729 31.700 0.063 0.000 0.951 103 S N 0.375 116.132 115.700 0.095 0.000 2.576 103 S HA 0.298 4.764 4.470 -0.007 0.000 0.272 103 S C 1.056 175.692 174.600 0.060 0.000 1.352 103 S CA 0.118 58.375 58.200 0.095 0.000 1.021 103 S CB -0.223 63.049 63.200 0.120 0.000 0.887 103 S HN 0.695 nan 8.310 nan 0.000 0.542 104 G N 1.500 110.322 108.800 0.037 0.000 2.321 104 G HA2 0.327 4.282 3.960 -0.007 0.000 0.237 104 G HA3 0.327 4.282 3.960 -0.007 0.000 0.237 104 G C -0.462 174.454 174.900 0.027 0.000 1.282 104 G CA -0.093 45.019 45.100 0.020 0.000 0.886 104 G HN 0.570 nan 8.290 nan 0.000 0.528 105 T N 0.686 115.256 114.554 0.027 0.000 2.881 105 T HA 0.643 4.989 4.350 -0.007 0.000 0.290 105 T C -0.151 174.568 174.700 0.031 0.000 1.000 105 T CA -0.063 62.057 62.100 0.034 0.000 0.978 105 T CB 1.950 70.846 68.868 0.046 0.000 0.997 105 T HN 0.983 nan 8.240 nan 0.000 0.443 106 A N 3.573 126.413 122.820 0.034 0.000 2.319 106 A HA 0.755 5.070 4.320 -0.007 0.000 0.310 106 A C -0.694 176.930 177.584 0.066 0.000 1.152 106 A CA -0.718 51.341 52.037 0.037 0.000 0.783 106 A CB 0.465 19.478 19.000 0.022 0.000 1.184 106 A HN 0.684 nan 8.150 nan 0.000 0.474 107 I N 3.423 124.042 120.570 0.080 0.000 2.321 107 I HA 0.357 4.522 4.170 -0.007 0.000 0.291 107 I C -0.675 175.511 176.117 0.116 0.000 0.998 107 I CA -0.679 60.704 61.300 0.138 0.000 1.227 107 I CB 0.771 38.832 38.000 0.102 0.000 1.368 107 I HN 0.435 nan 8.210 nan 0.000 0.466 108 I N 7.250 127.913 120.570 0.155 0.000 2.382 108 I HA 0.303 4.469 4.170 -0.007 0.000 0.285 108 I C -0.143 176.066 176.117 0.154 0.000 1.007 108 I CA -0.462 60.903 61.300 0.109 0.000 1.142 108 I CB 1.668 39.707 38.000 0.065 0.000 1.289 108 I HN 0.112 nan 8.210 nan 0.000 0.453 109 V N 7.076 127.056 119.914 0.109 0.000 2.350 109 V HA 0.376 4.491 4.120 -0.007 0.000 0.276 109 V C 0.052 176.186 176.094 0.067 0.000 1.028 109 V CA -0.771 61.594 62.300 0.108 0.000 0.860 109 V CB 1.523 33.377 31.823 0.051 0.000 0.990 109 V HN 0.386 nan 8.190 nan 0.000 0.453 110 V N 5.298 125.255 119.914 0.072 0.000 2.383 110 V HA 0.386 4.502 4.120 -0.007 0.000 0.275 110 V C 0.019 176.137 176.094 0.040 0.000 1.036 110 V CA -0.620 61.707 62.300 0.044 0.000 0.889 110 V CB 1.252 33.097 31.823 0.038 0.000 0.985 110 V HN 1.054 nan 8.190 nan 0.000 0.459 111 D N 4.397 124.812 120.400 0.026 0.000 2.549 111 D HA 0.575 5.211 4.640 -0.007 0.000 0.270 111 D C 1.122 177.432 176.300 0.016 0.000 1.181 111 D CA -0.164 53.848 54.000 0.021 0.000 1.070 111 D CB 1.346 42.154 40.800 0.013 0.000 1.154 111 D HN 0.397 nan 8.370 nan 0.000 0.602 112 A N -0.396 122.431 122.820 0.013 0.000 2.015 112 A HA -0.046 4.270 4.320 -0.007 0.000 0.219 112 A C 1.748 179.336 177.584 0.007 0.000 1.163 112 A CA 1.595 53.638 52.037 0.010 0.000 0.646 112 A CB -0.969 18.036 19.000 0.009 0.000 0.806 112 A HN 0.594 nan 8.150 nan 0.000 0.448 113 S N -1.378 114.326 115.700 0.005 0.000 2.679 113 S HA 0.458 4.924 4.470 -0.007 0.000 0.233 113 S C 0.973 175.575 174.600 0.003 0.000 0.951 113 S CA 0.887 59.089 58.200 0.003 0.000 0.973 113 S CB -0.598 62.602 63.200 0.001 0.000 0.778 113 S HN 1.906 nan 8.310 nan 0.000 0.477 114 A N 0.041 122.865 122.820 0.006 0.000 2.799 114 A HA -0.202 4.113 4.320 -0.007 0.000 0.274 114 A C 0.366 177.953 177.584 0.005 0.000 1.393 114 A CA 1.314 53.355 52.037 0.006 0.000 0.909 114 A CB -2.014 16.989 19.000 0.004 0.000 1.012 114 A HN 0.667 nan 8.150 nan 0.000 0.653 115 E N 0.093 120.296 120.200 0.005 0.000 2.354 115 E HA 0.297 4.642 4.350 -0.007 0.000 0.269 115 E C -0.301 176.303 176.600 0.008 0.000 1.036 115 E CA -0.326 56.076 56.400 0.003 0.000 0.876 115 E CB 0.329 30.029 29.700 0.000 0.000 1.009 115 E HN 0.505 nan 8.360 nan 0.000 0.416 116 N N 0.952 119.656 118.700 0.006 0.000 2.417 116 N HA 0.249 4.984 4.740 -0.007 0.000 0.274 116 N C -1.278 174.237 175.510 0.010 0.000 0.987 116 N CA -0.223 52.834 53.050 0.012 0.000 0.912 116 N CB 1.529 40.023 38.487 0.011 0.000 1.177 116 N HN 0.127 nan 8.380 nan 0.000 0.490 117 T N 1.165 115.727 114.554 0.015 0.000 2.771 117 T HA 0.513 4.859 4.350 -0.007 0.000 0.281 117 T C -0.152 174.559 174.700 0.017 0.000 0.982 117 T CA -0.532 61.574 62.100 0.009 0.000 0.978 117 T CB 1.076 69.945 68.868 0.002 0.000 0.930 117 T HN 0.009 nan 8.240 nan 0.000 0.447 118 V N 4.193 124.115 119.914 0.013 0.000 2.555 118 V HA 0.656 4.772 4.120 -0.007 0.000 0.302 118 V C -0.874 175.229 176.094 0.014 0.000 1.038 118 V CA -0.894 61.418 62.300 0.020 0.000 0.887 118 V CB 1.855 33.689 31.823 0.018 0.000 0.991 118 V HN 0.667 nan 8.190 nan 0.000 0.434 119 L N 5.997 127.232 121.223 0.020 0.000 2.441 119 L HA 0.740 5.075 4.340 -0.007 0.000 0.270 119 L C -0.890 175.992 176.870 0.020 0.000 0.973 119 L CA -0.087 54.762 54.840 0.014 0.000 0.842 119 L CB 1.830 43.892 42.059 0.005 0.000 1.239 119 L HN 0.436 nan 8.230 nan 0.000 0.406 120 V N 3.757 123.681 119.914 0.016 0.000 2.555 120 V HA 0.966 5.082 4.120 -0.007 0.000 0.302 120 V C 0.005 176.106 176.094 0.011 0.000 1.038 120 V CA -0.350 61.959 62.300 0.016 0.000 0.887 120 V CB 1.516 33.347 31.823 0.013 0.000 0.991 120 V HN 0.943 nan 8.190 nan 0.000 0.434 121 A N 4.813 127.640 122.820 0.012 0.000 2.371 121 A HA 0.852 5.168 4.320 -0.007 0.000 0.311 121 A C -2.234 175.351 177.584 0.002 0.000 1.068 121 A CA -1.643 50.399 52.037 0.007 0.000 0.744 121 A CB 1.817 20.825 19.000 0.014 0.000 1.239 121 A HN 0.616 nan 8.150 nan 0.000 0.435 122 P HA -0.013 nan 4.420 nan 0.000 0.218 122 P C 1.367 178.654 177.300 -0.023 0.000 1.149 122 P CA 1.935 65.016 63.100 -0.030 0.000 0.817 122 P CB 0.123 31.784 31.700 -0.065 0.000 0.785 123 G N 0.255 109.053 108.800 -0.003 0.000 2.672 123 G HA2 -0.394 3.561 3.960 -0.007 0.000 0.324 123 G HA3 -0.394 3.561 3.960 -0.007 0.000 0.324 123 G C 1.391 176.312 174.900 0.036 0.000 1.286 123 G CA 0.993 46.112 45.100 0.032 0.000 1.004 123 G HN 0.420 nan 8.290 nan 0.000 0.548 124 A N -0.434 122.431 122.820 0.075 0.000 2.019 124 A HA -0.058 4.257 4.320 -0.007 0.000 0.219 124 A C 2.178 179.779 177.584 0.028 0.000 1.164 124 A CA 2.194 54.303 52.037 0.120 0.000 0.644 124 A CB -0.485 18.576 19.000 0.101 0.000 0.805 124 A HN 0.646 nan 8.150 nan 0.000 0.449 125 N N 0.568 119.248 118.700 -0.033 0.000 2.272 125 N HA -0.121 4.614 4.740 -0.007 0.000 0.185 125 N C 1.636 177.083 175.510 -0.106 0.000 1.014 125 N CA 1.271 54.284 53.050 -0.061 0.000 0.870 125 N CB -0.371 38.089 38.487 -0.045 0.000 0.975 125 N HN 0.510 nan 8.380 nan 0.000 0.433 126 A N 0.139 122.834 122.820 -0.208 0.000 2.209 126 A HA -0.076 4.240 4.320 -0.007 0.000 0.212 126 A C 0.658 177.978 177.584 -0.440 0.000 1.158 126 A CA 0.793 52.620 52.037 -0.349 0.000 0.742 126 A CB -0.232 18.486 19.000 -0.470 0.000 0.790 126 A HN 0.292 nan 8.150 nan 0.000 0.472 127 H N -1.269 117.795 119.070 -0.010 0.000 2.467 127 H HA 0.269 4.819 4.556 -0.009 0.000 0.275 127 H C -0.741 174.577 175.328 -0.017 0.000 1.131 127 H CA -0.710 55.333 56.048 -0.008 0.000 0.989 127 H CB 0.071 29.834 29.762 0.001 0.000 1.696 127 H HN 0.317 nan 8.280 nan 0.000 0.574 128 L N 1.594 122.831 121.223 0.023 0.000 2.305 128 L HA 0.289 4.624 4.340 -0.007 0.000 0.281 128 L C 0.184 177.051 176.870 -0.005 0.000 1.085 128 L CA 0.152 54.988 54.840 -0.007 0.000 0.813 128 L CB 1.384 43.410 42.059 -0.055 0.000 1.157 128 L HN -0.071 nan 8.230 nan 0.000 0.436 129 T N 7.294 121.843 114.554 -0.008 0.000 2.758 129 T HA 0.455 4.800 4.350 -0.007 0.000 0.285 129 T C -2.451 172.234 174.700 -0.026 0.000 0.981 129 T CA -1.044 61.051 62.100 -0.008 0.000 0.965 129 T CB 1.004 69.875 68.868 0.005 0.000 0.927 129 T HN 0.521 nan 8.240 nan 0.000 0.448 130 P HA 0.042 nan 4.420 nan 0.000 0.264 130 P C -0.826 176.458 177.300 -0.026 0.000 1.179 130 P CA -0.019 63.064 63.100 -0.030 0.000 0.763 130 P CB 0.389 32.077 31.700 -0.019 0.000 0.806 131 V N 4.241 124.136 119.914 -0.032 0.000 2.383 131 V HA 0.131 4.247 4.120 -0.007 0.000 0.261 131 V C -1.622 174.461 176.094 -0.018 0.000 0.987 131 V CA -1.184 61.102 62.300 -0.023 0.000 0.853 131 V CB 0.955 32.762 31.823 -0.027 0.000 1.095 131 V HN 0.377 nan 8.190 nan 0.000 0.461 132 P HA -0.173 nan 4.420 nan 0.000 0.217 132 P C 1.825 179.123 177.300 -0.004 0.000 1.148 132 P CA 1.866 64.961 63.100 -0.008 0.000 0.828 132 P CB 0.220 31.918 31.700 -0.005 0.000 0.783 133 S N -1.577 114.122 115.700 -0.003 0.000 2.489 133 S HA 0.089 4.554 4.470 -0.007 0.000 0.228 133 S C 1.911 176.512 174.600 0.002 0.000 0.995 133 S CA 0.683 58.884 58.200 0.001 0.000 0.934 133 S CB -0.876 62.326 63.200 0.003 0.000 0.771 133 S HN 0.105 nan 8.310 nan 0.000 0.522 134 A N 1.728 124.546 122.820 -0.003 0.000 1.935 134 A HA 0.201 4.516 4.320 -0.007 0.000 0.214 134 A C 2.290 179.873 177.584 -0.001 0.000 1.178 134 A CA 1.057 53.092 52.037 -0.003 0.000 0.640 134 A CB -1.012 17.980 19.000 -0.012 0.000 0.825 134 A HN 0.907 nan 8.150 nan 0.000 0.447 135 V N -0.639 119.272 119.914 -0.005 0.000 2.913 135 V HA 0.268 4.383 4.120 -0.007 0.000 0.260 135 V C 1.242 177.341 176.094 0.008 0.000 1.098 135 V CA 0.736 63.037 62.300 0.000 0.000 1.121 135 V CB -1.431 30.390 31.823 -0.004 0.000 0.714 135 V HN 0.613 nan 8.190 nan 0.000 0.487 136 A N 0.766 123.591 122.820 0.008 0.000 2.466 136 A HA 0.258 4.573 4.320 -0.007 0.000 0.238 136 A C 0.807 178.400 177.584 0.015 0.000 1.074 136 A CA 0.504 52.548 52.037 0.011 0.000 0.774 136 A CB -0.530 18.476 19.000 0.010 0.000 1.015 136 A HN 0.846 nan 8.150 nan 0.000 0.498 137 N N -1.664 117.046 118.700 0.017 0.000 2.650 137 N HA -0.163 4.572 4.740 -0.007 0.000 0.272 137 N C -0.533 174.991 175.510 0.022 0.000 1.058 137 N CA 1.310 54.371 53.050 0.019 0.000 0.765 137 N CB -1.501 36.996 38.487 0.017 0.000 0.902 137 N HN 1.513 nan 8.380 nan 0.000 0.551 138 C N -1.615 117.701 119.300 0.026 0.000 3.239 138 C HA 0.577 5.033 4.460 -0.007 0.000 0.317 138 C C 0.939 175.952 174.990 0.038 0.000 1.310 138 C CA -0.817 58.219 59.018 0.030 0.000 1.371 138 C CB 1.794 29.551 27.740 0.028 0.000 1.714 138 C HN 0.371 nan 8.230 nan 0.000 0.473 139 D N 0.592 121.020 120.400 0.046 0.000 2.324 139 D HA 0.171 4.807 4.640 -0.007 0.000 0.212 139 D C 0.225 176.569 176.300 0.073 0.000 0.984 139 D CA 1.185 55.221 54.000 0.061 0.000 0.885 139 D CB 0.879 41.719 40.800 0.065 0.000 0.996 139 D HN 0.488 nan 8.370 nan 0.000 0.505 140 V N 1.900 121.851 119.914 0.061 0.000 2.686 140 V HA 0.280 4.395 4.120 -0.007 0.000 0.306 140 V C -0.756 175.354 176.094 0.026 0.000 1.065 140 V CA -0.999 61.332 62.300 0.052 0.000 0.894 140 V CB 2.676 34.537 31.823 0.064 0.000 1.004 140 V HN -0.043 nan 8.190 nan 0.000 0.424 141 L N 5.889 127.118 121.223 0.010 0.000 2.282 141 L HA 0.788 5.124 4.340 -0.007 0.000 0.288 141 L C -0.960 175.900 176.870 -0.016 0.000 1.033 141 L CA -0.162 54.678 54.840 0.000 0.000 0.807 141 L CB 1.349 43.407 42.059 -0.001 0.000 1.209 141 L HN 0.660 nan 8.230 nan 0.000 0.423 142 L N 5.124 126.343 121.223 -0.007 0.000 2.333 142 L HA 0.779 5.114 4.340 -0.007 0.000 0.280 142 L C -0.464 176.407 176.870 0.001 0.000 1.004 142 L CA 0.367 55.199 54.840 -0.013 0.000 0.820 142 L CB 1.832 43.892 42.059 0.001 0.000 1.247 142 L HN 0.800 nan 8.230 nan 0.000 0.416 143 T N 2.793 117.341 114.554 -0.011 0.000 2.883 143 T HA 0.832 5.178 4.350 -0.007 0.000 0.296 143 T C -0.972 173.726 174.700 -0.003 0.000 1.117 143 T CA -0.315 61.785 62.100 -0.001 0.000 1.006 143 T CB 1.508 70.373 68.868 -0.004 0.000 1.191 143 T HN 0.726 nan 8.240 nan 0.000 0.508 144 Q N 0.950 120.756 119.800 0.011 0.000 2.991 144 Q HA 0.609 4.945 4.340 -0.007 0.000 0.322 144 Q C -0.307 175.708 176.000 0.024 0.000 0.978 144 Q CA -0.793 55.016 55.803 0.009 0.000 0.787 144 Q CB 1.094 29.841 28.738 0.016 0.000 1.492 144 Q HN 0.529 nan 8.270 nan 0.000 0.498 145 L N 0.717 121.958 121.223 0.030 0.000 3.017 145 L HA 0.353 4.689 4.340 -0.007 0.000 0.255 145 L C 0.619 177.506 176.870 0.027 0.000 1.247 145 L CA 0.172 55.038 54.840 0.042 0.000 1.038 145 L CB 0.212 42.314 42.059 0.072 0.000 1.380 145 L HN 0.634 nan 8.230 nan 0.000 0.548 146 E N 0.990 121.202 120.200 0.019 0.000 2.447 146 E HA 0.090 4.436 4.350 -0.007 0.000 0.195 146 E C 0.803 177.400 176.600 -0.004 0.000 1.028 146 E CA 0.106 56.512 56.400 0.010 0.000 0.876 146 E CB 0.520 30.229 29.700 0.014 0.000 0.885 146 E HN 0.566 nan 8.360 nan 0.000 0.500 147 I N -1.503 119.064 120.570 -0.005 0.000 3.078 147 I HA 0.410 4.575 4.170 -0.007 0.000 0.318 147 I C -2.504 173.601 176.117 -0.021 0.000 1.016 147 I CA -2.829 58.457 61.300 -0.023 0.000 1.130 147 I CB 0.214 38.197 38.000 -0.028 0.000 1.397 147 I HN -0.343 nan 8.210 nan 0.000 0.570 148 P HA 0.148 nan 4.420 nan 0.000 0.275 148 P C 0.831 178.125 177.300 -0.010 0.000 1.228 148 P CA -0.472 62.613 63.100 -0.025 0.000 0.786 148 P CB 1.159 32.837 31.700 -0.037 0.000 0.927 149 V N 2.311 122.224 119.914 -0.002 0.000 2.324 149 V HA -0.322 3.793 4.120 -0.007 0.000 0.250 149 V C 2.384 178.478 176.094 -0.000 0.000 1.060 149 V CA 2.700 65.005 62.300 0.008 0.000 1.042 149 V CB -1.784 30.040 31.823 0.002 0.000 0.650 149 V HN 0.689 nan 8.190 nan 0.000 0.450 150 A N -0.330 122.484 122.820 -0.009 0.000 1.948 150 A HA -0.264 4.052 4.320 -0.007 0.000 0.220 150 A C 2.396 179.974 177.584 -0.010 0.000 1.177 150 A CA 2.687 54.717 52.037 -0.011 0.000 0.636 150 A CB -0.954 18.038 19.000 -0.012 0.000 0.815 150 A HN 0.521 nan 8.150 nan 0.000 0.449 151 T N -0.218 114.329 114.554 -0.013 0.000 2.812 151 T HA 0.107 4.452 4.350 -0.007 0.000 0.264 151 T C 2.256 176.946 174.700 -0.017 0.000 1.042 151 T CA 1.303 63.392 62.100 -0.019 0.000 1.140 151 T CB -0.374 68.478 68.868 -0.028 0.000 0.870 151 T HN 0.595 nan 8.240 nan 0.000 0.445 152 A N 1.481 124.297 122.820 -0.008 0.000 1.902 152 A HA -0.034 4.281 4.320 -0.007 0.000 0.217 152 A C 2.208 179.797 177.584 0.009 0.000 1.181 152 A CA 1.236 53.275 52.037 0.003 0.000 0.623 152 A CB -0.863 18.151 19.000 0.024 0.000 0.818 152 A HN 0.378 nan 8.150 nan 0.000 0.443 153 L N -0.086 121.142 121.223 0.008 0.000 1.989 153 L HA -0.134 4.202 4.340 -0.007 0.000 0.211 153 L C 2.778 179.647 176.870 -0.002 0.000 1.071 153 L CA 2.346 57.188 54.840 0.004 0.000 0.749 153 L CB -1.193 40.863 42.059 -0.004 0.000 0.890 153 L HN 0.388 nan 8.230 nan 0.000 0.431 154 A N -0.514 122.302 122.820 -0.007 0.000 1.873 154 A HA -0.236 4.079 4.320 -0.007 0.000 0.218 154 A C 2.456 180.035 177.584 -0.009 0.000 1.193 154 A CA 2.605 54.636 52.037 -0.008 0.000 0.629 154 A CB -1.407 17.586 19.000 -0.011 0.000 0.826 154 A HN 0.613 nan 8.150 nan 0.000 0.447 155 A N -0.439 122.374 122.820 -0.013 0.000 1.940 155 A HA 0.109 4.425 4.320 -0.007 0.000 0.219 155 A C 2.493 180.074 177.584 -0.006 0.000 1.176 155 A CA 2.316 54.344 52.037 -0.015 0.000 0.631 155 A CB -1.006 17.979 19.000 -0.025 0.000 0.814 155 A HN 1.186 nan 8.150 nan 0.000 0.446 156 A N -0.441 122.379 122.820 0.000 0.000 1.930 156 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 156 A C 2.230 179.818 177.584 0.007 0.000 1.175 156 A CA 1.527 53.568 52.037 0.007 0.000 0.627 156 A CB -0.400 18.610 19.000 0.017 0.000 0.815 156 A HN 0.552 nan 8.150 nan 0.000 0.443 157 R N -0.525 119.977 120.500 0.003 0.000 2.075 157 R HA -0.035 4.301 4.340 -0.007 0.000 0.232 157 R C 2.496 178.798 176.300 0.004 0.000 1.126 157 R CA 1.213 57.314 56.100 0.003 0.000 0.963 157 R CB -0.450 29.849 30.300 -0.001 0.000 0.858 157 R HN 0.498 nan 8.270 nan 0.000 0.435 158 A N 1.074 123.895 122.820 0.002 0.000 1.908 158 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 158 A C 2.330 179.919 177.584 0.007 0.000 1.181 158 A CA 1.789 53.827 52.037 0.002 0.000 0.627 158 A CB -0.691 18.308 19.000 -0.002 0.000 0.818 158 A HN 0.415 nan 8.150 nan 0.000 0.445 159 A N -1.171 121.654 122.820 0.008 0.000 1.930 159 A HA -0.181 4.134 4.320 -0.007 0.000 0.217 159 A C 2.163 179.759 177.584 0.020 0.000 1.175 159 A CA 1.633 53.678 52.037 0.014 0.000 0.627 159 A CB -0.541 18.467 19.000 0.013 0.000 0.815 159 A HN 0.639 nan 8.150 nan 0.000 0.443 160 Q N -0.098 119.713 119.800 0.018 0.000 2.030 160 Q HA -0.172 4.164 4.340 -0.007 0.000 0.204 160 Q C 2.318 178.331 176.000 0.020 0.000 0.986 160 Q CA 2.056 57.872 55.803 0.021 0.000 0.843 160 Q CB -0.150 28.598 28.738 0.016 0.000 0.904 160 Q HN 0.655 nan 8.270 nan 0.000 0.420 161 S N 0.168 115.877 115.700 0.015 0.000 2.399 161 S HA -0.105 4.361 4.470 -0.007 0.000 0.231 161 S C 1.671 176.281 174.600 0.017 0.000 1.022 161 S CA 0.969 59.178 58.200 0.014 0.000 0.983 161 S CB -0.087 63.119 63.200 0.010 0.000 0.803 161 S HN 0.496 nan 8.310 nan 0.000 0.480 162 A N 0.563 123.394 122.820 0.018 0.000 2.251 162 A HA 0.240 4.555 4.320 -0.007 0.000 0.209 162 A C 0.721 178.321 177.584 0.027 0.000 1.187 162 A CA 0.495 52.544 52.037 0.020 0.000 0.823 162 A CB -0.343 18.668 19.000 0.018 0.000 0.846 162 A HN 0.338 nan 8.150 nan 0.000 0.486 163 D N -2.466 117.953 120.400 0.031 0.000 2.870 163 D HA -0.160 4.476 4.640 -0.007 0.000 0.228 163 D C 0.143 176.473 176.300 0.050 0.000 1.147 163 D CA 0.961 54.985 54.000 0.040 0.000 0.757 163 D CB -1.454 39.369 40.800 0.038 0.000 1.091 163 D HN 0.743 nan 8.370 nan 0.000 0.429 164 A N -0.501 122.347 122.820 0.046 0.000 2.303 164 A HA 0.643 4.958 4.320 -0.007 0.000 0.317 164 A C 0.406 178.027 177.584 0.061 0.000 1.149 164 A CA -0.441 51.627 52.037 0.053 0.000 0.822 164 A CB 1.342 20.365 19.000 0.038 0.000 1.131 164 A HN 0.227 nan 8.150 nan 0.000 0.493 165 V N 2.225 122.189 119.914 0.082 0.000 2.585 165 V HA 0.099 4.215 4.120 -0.007 0.000 0.296 165 V C 0.222 176.328 176.094 0.021 0.000 1.035 165 V CA 0.031 62.381 62.300 0.084 0.000 1.084 165 V CB 1.082 32.988 31.823 0.138 0.000 0.953 165 V HN 0.532 nan 8.190 nan 0.000 0.483 166 V N 7.131 127.050 119.914 0.007 0.000 2.334 166 V HA 0.363 4.479 4.120 -0.007 0.000 0.267 166 V C 0.039 176.092 176.094 -0.069 0.000 1.040 166 V CA -0.102 62.188 62.300 -0.017 0.000 0.866 166 V CB 0.953 32.779 31.823 0.006 0.000 1.019 166 V HN 0.885 nan 8.190 nan 0.000 0.468 167 M N 6.401 125.941 119.600 -0.101 0.000 2.125 167 M HA 0.608 5.083 4.480 -0.007 0.000 0.321 167 M C -1.606 174.619 176.300 -0.125 0.000 0.983 167 M CA -0.398 54.800 55.300 -0.171 0.000 0.934 167 M CB 1.562 34.017 32.600 -0.241 0.000 1.542 167 M HN 0.399 nan 8.290 nan 0.000 0.424 168 V N 4.776 124.597 119.914 -0.155 0.000 2.384 168 V HA 0.325 4.440 4.120 -0.007 0.000 0.287 168 V C -0.253 175.701 176.094 -0.233 0.000 1.020 168 V CA -0.858 61.345 62.300 -0.161 0.000 0.850 168 V CB 1.622 33.351 31.823 -0.156 0.000 0.987 168 V HN 0.832 nan 8.190 nan 0.000 0.436 169 N N 4.073 122.681 118.700 -0.154 0.000 2.401 169 N HA 0.281 5.017 4.740 -0.007 0.000 0.255 169 N C 0.367 175.764 175.510 -0.187 0.000 1.110 169 N CA -0.181 52.782 53.050 -0.144 0.000 0.949 169 N CB 1.444 39.899 38.487 -0.053 0.000 1.110 169 N HN 0.824 nan 8.380 nan 0.000 0.490 170 A N 2.997 125.633 122.820 -0.308 0.000 3.051 170 A HA 0.294 4.610 4.320 -0.007 0.000 0.257 170 A C 0.150 177.696 177.584 -0.065 0.000 1.785 170 A CA -0.169 51.700 52.037 -0.281 0.000 1.420 170 A CB -0.714 17.977 19.000 -0.514 0.000 1.063 170 A HN 0.486 nan 8.150 nan 0.000 0.630 171 S N 1.176 116.861 115.700 -0.024 0.000 2.546 171 S HA 0.662 5.127 4.470 -0.007 0.000 0.272 171 S C -3.155 171.459 174.600 0.024 0.000 1.140 171 S CA -1.290 56.914 58.200 0.007 0.000 0.920 171 S CB 1.673 64.870 63.200 -0.006 0.000 1.083 171 S HN 0.298 nan 8.310 nan 0.000 0.476 172 P HA 0.302 nan 4.420 nan 0.000 0.272 172 P C -0.278 177.056 177.300 0.057 0.000 1.223 172 P CA -0.225 62.901 63.100 0.043 0.000 0.784 172 P CB 0.363 32.087 31.700 0.041 0.000 0.923 173 A N 1.943 124.803 122.820 0.067 0.000 2.433 173 A HA 0.380 4.696 4.320 -0.007 0.000 0.250 173 A C 1.553 179.172 177.584 0.059 0.000 1.113 173 A CA 0.778 52.850 52.037 0.058 0.000 0.794 173 A CB -1.619 17.434 19.000 0.088 0.000 1.067 173 A HN 0.889 nan 8.150 nan 0.000 0.510 174 G N -1.542 107.278 108.800 0.033 0.000 2.168 174 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.263 174 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.263 174 G C 0.241 175.161 174.900 0.032 0.000 0.977 174 G CA 0.533 45.657 45.100 0.039 0.000 0.659 174 G HN 0.871 nan 8.290 nan 0.000 0.533 175 Q N 0.833 120.657 119.800 0.040 0.000 2.395 175 Q HA 0.140 4.475 4.340 -0.007 0.000 0.271 175 Q C 0.420 176.426 176.000 0.010 0.000 1.026 175 Q CA 0.043 55.865 55.803 0.033 0.000 0.900 175 Q CB 0.677 29.451 28.738 0.059 0.000 1.266 175 Q HN 0.600 nan 8.270 nan 0.000 0.430 176 D N 1.612 122.009 120.400 -0.005 0.000 2.417 176 D HA -0.064 4.572 4.640 -0.007 0.000 0.250 176 D C 1.077 177.349 176.300 -0.047 0.000 1.166 176 D CA 0.009 53.995 54.000 -0.022 0.000 0.881 176 D CB 0.755 41.541 40.800 -0.022 0.000 1.164 176 D HN 0.417 nan 8.370 nan 0.000 0.467 177 R N 2.733 123.200 120.500 -0.055 0.000 2.179 177 R HA -0.277 4.058 4.340 -0.007 0.000 0.238 177 R C 2.268 178.494 176.300 -0.123 0.000 1.119 177 R CA 2.928 58.975 56.100 -0.088 0.000 0.915 177 R CB -0.806 29.450 30.300 -0.073 0.000 0.870 177 R HN 0.579 nan 8.270 nan 0.000 0.432 178 S N -0.797 114.844 115.700 -0.098 0.000 2.453 178 S HA -0.095 4.371 4.470 -0.007 0.000 0.231 178 S C 1.877 176.413 174.600 -0.106 0.000 1.005 178 S CA 0.895 59.032 58.200 -0.105 0.000 0.949 178 S CB -0.396 62.758 63.200 -0.077 0.000 0.774 178 S HN 0.519 nan 8.310 nan 0.000 0.510 179 S N 1.990 117.637 115.700 -0.088 0.000 2.447 179 S HA 0.119 4.585 4.470 -0.007 0.000 0.233 179 S C 1.571 176.109 174.600 -0.103 0.000 1.006 179 S CA 0.755 58.909 58.200 -0.076 0.000 0.957 179 S CB -0.692 62.479 63.200 -0.048 0.000 0.773 179 S HN 0.567 nan 8.310 nan 0.000 0.507 180 L N 0.051 121.174 121.223 -0.166 0.000 2.554 180 L HA 0.231 4.567 4.340 -0.007 0.000 0.225 180 L C 2.667 179.305 176.870 -0.387 0.000 1.104 180 L CA 0.115 54.793 54.840 -0.270 0.000 0.866 180 L CB -0.340 41.502 42.059 -0.362 0.000 1.047 180 L HN 0.235 nan 8.230 nan 0.000 0.468 181 Q N 0.497 120.119 119.800 -0.298 0.000 2.061 181 Q HA -0.237 4.098 4.340 -0.007 0.000 0.204 181 Q C 1.587 177.452 176.000 -0.223 0.000 0.984 181 Q CA 2.021 57.654 55.803 -0.285 0.000 0.846 181 Q CB 0.073 28.694 28.738 -0.196 0.000 0.902 181 Q HN 0.403 nan 8.270 nan 0.000 0.421 182 D N -0.088 120.219 120.400 -0.154 0.000 2.144 182 D HA -0.140 4.496 4.640 -0.007 0.000 0.199 182 D C 1.718 177.965 176.300 -0.088 0.000 0.984 182 D CA 0.672 54.609 54.000 -0.103 0.000 0.834 182 D CB -0.097 40.660 40.800 -0.070 0.000 0.955 182 D HN 0.138 nan 8.370 nan 0.000 0.465 183 L N 0.678 121.843 121.223 -0.096 0.000 2.109 183 L HA 0.018 4.354 4.340 -0.007 0.000 0.207 183 L C 2.074 178.949 176.870 0.009 0.000 1.086 183 L CA 1.323 56.154 54.840 -0.015 0.000 0.760 183 L CB -0.539 41.552 42.059 0.054 0.000 0.910 183 L HN -0.054 nan 8.230 nan 0.000 0.437 184 A N -0.451 122.238 122.820 -0.218 0.000 1.933 184 A HA -0.081 4.235 4.320 -0.007 0.000 0.218 184 A C 2.412 179.952 177.584 -0.073 0.000 1.175 184 A CA 1.508 53.415 52.037 -0.217 0.000 0.628 184 A CB -1.055 17.495 19.000 -0.750 0.000 0.814 184 A HN 0.520 nan 8.150 nan 0.000 0.444 185 A N -1.000 121.755 122.820 -0.109 0.000 2.070 185 A HA 0.055 4.371 4.320 -0.007 0.000 0.220 185 A C 1.957 179.523 177.584 -0.030 0.000 1.159 185 A CA 1.453 53.446 52.037 -0.072 0.000 0.656 185 A CB -0.347 18.606 19.000 -0.078 0.000 0.800 185 A HN 0.583 nan 8.150 nan 0.000 0.453 186 I N -1.728 118.839 120.570 -0.006 0.000 4.139 186 I HA 0.293 4.458 4.170 -0.007 0.000 0.335 186 I C 0.906 177.039 176.117 0.027 0.000 1.327 186 I CA -0.013 61.291 61.300 0.008 0.000 1.112 186 I CB 0.186 38.189 38.000 0.006 0.000 1.058 186 I HN 0.246 nan 8.210 nan 0.000 0.396 187 A N 0.709 123.561 122.820 0.052 0.000 2.363 187 A HA 0.170 4.485 4.320 -0.007 0.000 0.270 187 A C 0.544 178.137 177.584 0.015 0.000 1.121 187 A CA -0.305 51.760 52.037 0.046 0.000 0.800 187 A CB 0.240 19.300 19.000 0.099 0.000 1.052 187 A HN 0.300 nan 8.150 nan 0.000 0.493 188 D N 0.935 121.344 120.400 0.014 0.000 2.149 188 D HA 0.035 4.670 4.640 -0.007 0.000 0.206 188 D C 0.303 176.635 176.300 0.053 0.000 0.967 188 D CA 1.473 55.505 54.000 0.053 0.000 0.848 188 D CB -0.015 40.865 40.800 0.134 0.000 0.998 188 D HN 0.284 nan 8.370 nan 0.000 0.474 189 V N 1.300 121.180 119.914 -0.056 0.000 2.604 189 V HA 0.422 4.538 4.120 -0.007 0.000 0.305 189 V C -0.147 175.831 176.094 -0.194 0.000 1.043 189 V CA -0.826 61.384 62.300 -0.151 0.000 0.888 189 V CB 2.760 34.270 31.823 -0.522 0.000 0.995 189 V HN -0.218 nan 8.190 nan 0.000 0.429 190 V N 5.507 125.313 119.914 -0.180 0.000 2.531 190 V HA 0.539 4.654 4.120 -0.007 0.000 0.301 190 V C -0.423 175.604 176.094 -0.111 0.000 1.034 190 V CA -0.376 61.744 62.300 -0.300 0.000 0.865 190 V CB 1.913 33.338 31.823 -0.665 0.000 0.995 190 V HN 0.717 nan 8.190 nan 0.000 0.424 191 I N 3.885 124.362 120.570 -0.156 0.000 2.392 191 I HA 0.883 5.048 4.170 -0.007 0.000 0.295 191 I C 0.220 176.259 176.117 -0.129 0.000 0.985 191 I CA -0.321 60.939 61.300 -0.066 0.000 1.221 191 I CB 1.784 39.793 38.000 0.016 0.000 1.366 191 I HN 0.750 nan 8.210 nan 0.000 0.467 192 A N 4.236 126.975 122.820 -0.135 0.000 2.582 192 A HA 0.530 4.845 4.320 -0.007 0.000 0.297 192 A C -1.023 176.454 177.584 -0.179 0.000 1.059 192 A CA -0.925 51.026 52.037 -0.143 0.000 0.705 192 A CB 1.207 20.145 19.000 -0.104 0.000 1.279 192 A HN 0.774 nan 8.150 nan 0.000 0.404 193 N N 0.763 119.383 118.700 -0.134 0.000 2.327 193 N HA 0.228 4.964 4.740 -0.007 0.000 0.257 193 N C 0.507 175.956 175.510 -0.103 0.000 1.281 193 N CA 0.374 53.348 53.050 -0.128 0.000 0.942 193 N CB 0.258 38.697 38.487 -0.079 0.000 1.199 193 N HN 0.681 nan 8.380 nan 0.000 0.532 194 E N -1.707 118.445 120.200 -0.080 0.000 2.110 194 E HA -0.271 4.074 4.350 -0.007 0.000 0.193 194 E C 1.259 177.858 176.600 -0.002 0.000 0.988 194 E CA 1.240 57.600 56.400 -0.066 0.000 0.804 194 E CB -0.223 29.449 29.700 -0.046 0.000 0.745 194 E HN 0.696 nan 8.360 nan 0.000 0.458 195 H N 0.718 119.759 119.070 -0.047 0.000 2.326 195 H HA -0.027 4.524 4.556 -0.008 0.000 0.301 195 H C 1.653 176.985 175.328 0.007 0.000 1.081 195 H CA 1.806 57.844 56.048 -0.018 0.000 1.334 195 H CB 0.169 29.922 29.762 -0.016 0.000 1.385 195 H HN 0.100 nan 8.280 nan 0.000 0.504 196 E N -0.196 119.972 120.200 -0.053 0.000 2.153 196 E HA -0.137 4.208 4.350 -0.007 0.000 0.194 196 E C 2.268 178.867 176.600 -0.001 0.000 0.988 196 E CA 0.810 57.173 56.400 -0.061 0.000 0.811 196 E CB -0.115 29.576 29.700 -0.016 0.000 0.746 196 E HN 0.604 nan 8.360 nan 0.000 0.466 197 A N 1.564 124.380 122.820 -0.008 0.000 1.933 197 A HA -0.189 4.126 4.320 -0.007 0.000 0.218 197 A C 1.808 179.496 177.584 0.174 0.000 1.175 197 A CA 1.217 53.315 52.037 0.101 0.000 0.628 197 A CB -0.347 18.564 19.000 -0.149 0.000 0.814 197 A HN 0.146 nan 8.150 nan 0.000 0.444 198 N N 0.668 119.386 118.700 0.031 0.000 2.289 198 N HA -0.105 4.630 4.740 -0.007 0.000 0.184 198 N C 0.431 175.959 175.510 0.030 0.000 1.016 198 N CA 1.303 54.364 53.050 0.019 0.000 0.872 198 N CB -0.257 38.202 38.487 -0.046 0.000 0.973 198 N HN 0.495 nan 8.380 nan 0.000 0.433 199 D N -1.146 119.270 120.400 0.027 0.000 2.349 199 D HA -0.033 4.603 4.640 -0.007 0.000 0.214 199 D C -0.052 176.339 176.300 0.151 0.000 1.063 199 D CA -0.073 53.952 54.000 0.041 0.000 0.847 199 D CB 0.380 41.168 40.800 -0.020 0.000 0.933 199 D HN 0.296 nan 8.370 nan 0.000 0.513 200 W N 3.181 124.478 121.300 -0.004 0.000 2.338 200 W HA 0.135 4.791 4.660 -0.007 0.000 0.307 200 W C -1.729 174.769 176.519 -0.035 0.000 1.167 200 W CA -2.045 55.294 57.345 -0.010 0.000 1.208 200 W CB 1.782 31.267 29.460 0.041 0.000 1.228 200 W HN -0.103 nan 8.180 nan 0.000 0.499 201 P HA -0.100 nan 4.420 nan 0.000 0.217 201 P C 0.013 177.132 177.300 -0.302 0.000 1.151 201 P CA 1.131 63.997 63.100 -0.389 0.000 0.828 201 P CB 0.388 31.812 31.700 -0.459 0.000 0.788 202 S N -1.601 113.853 115.700 -0.411 0.000 2.533 202 S HA 0.508 4.974 4.470 -0.007 0.000 0.271 202 S C -3.244 171.258 174.600 -0.165 0.000 1.143 202 S CA -1.656 56.419 58.200 -0.209 0.000 0.891 202 S CB 1.753 64.841 63.200 -0.187 0.000 1.105 202 S HN -0.157 nan 8.310 nan 0.000 0.468 203 P HA 0.278 nan 4.420 nan 0.000 0.265 203 P C -2.328 174.839 177.300 -0.222 0.000 1.193 203 P CA -0.528 62.410 63.100 -0.271 0.000 0.765 203 P CB -0.455 31.206 31.700 -0.065 0.000 0.823 204 P HA 0.137 nan 4.420 nan 0.000 0.293 204 P C 0.878 178.086 177.300 -0.154 0.000 1.304 204 P CA -0.216 62.784 63.100 -0.166 0.000 0.767 204 P CB 0.311 31.909 31.700 -0.171 0.000 1.247 205 T N -1.141 113.317 114.554 -0.161 0.000 2.699 205 T HA -0.134 4.211 4.350 -0.007 0.000 0.268 205 T C 0.501 174.967 174.700 -0.391 0.000 1.036 205 T CA 1.616 63.535 62.100 -0.301 0.000 1.147 205 T CB -0.647 67.969 68.868 -0.420 0.000 0.862 205 T HN 0.463 nan 8.240 nan 0.000 0.446 206 H N -0.523 118.579 119.070 0.054 0.000 3.092 206 H HA 0.321 4.872 4.556 -0.008 0.000 0.308 206 H C -1.420 173.892 175.328 -0.025 0.000 1.047 206 H CA -1.099 54.987 56.048 0.063 0.000 1.466 206 H CB 0.334 30.358 29.762 0.438 0.000 1.597 206 H HN 0.073 nan 8.280 nan 0.000 0.512 207 F N 3.555 123.351 119.950 -0.256 0.000 2.391 207 F HA 0.270 4.793 4.527 -0.008 0.000 0.359 207 F C -0.232 175.435 175.800 -0.222 0.000 1.122 207 F CA -0.985 56.880 58.000 -0.224 0.000 1.120 207 F CB 0.916 39.789 39.000 -0.211 0.000 1.142 207 F HN 0.137 nan 8.300 nan 0.000 0.483 208 V N 7.927 127.925 119.914 0.140 0.000 2.357 208 V HA 0.356 4.471 4.120 -0.007 0.000 0.284 208 V C -0.216 175.805 176.094 -0.121 0.000 1.018 208 V CA -0.637 61.695 62.300 0.054 0.000 0.841 208 V CB 1.450 33.406 31.823 0.222 0.000 0.991 208 V HN 0.425 nan 8.190 nan 0.000 0.437 209 I N 4.675 125.104 120.570 -0.235 0.000 2.362 209 I HA 0.396 4.562 4.170 -0.007 0.000 0.289 209 I C 0.768 176.719 176.117 -0.277 0.000 0.994 209 I CA 0.066 61.177 61.300 -0.316 0.000 1.158 209 I CB 2.188 39.942 38.000 -0.410 0.000 1.315 209 I HN 0.742 nan 8.210 nan 0.000 0.451 210 T N 4.574 118.922 114.554 -0.343 0.000 2.910 210 T HA 0.584 4.930 4.350 -0.007 0.000 0.293 210 T C 0.121 174.679 174.700 -0.238 0.000 1.015 210 T CA -0.508 61.349 62.100 -0.404 0.000 1.094 210 T CB 0.838 69.362 68.868 -0.574 0.000 0.968 210 T HN 0.445 nan 8.240 nan 0.000 0.521 211 L N 2.381 123.491 121.223 -0.188 0.000 3.193 211 L HA 0.439 4.774 4.340 -0.007 0.000 0.305 211 L C 1.543 178.365 176.870 -0.080 0.000 1.299 211 L CA -0.596 54.177 54.840 -0.112 0.000 0.904 211 L CB -0.412 41.599 42.059 -0.080 0.000 1.331 211 L HN 1.214 nan 8.230 nan 0.000 0.588 212 G N 1.185 109.932 108.800 -0.088 0.000 2.632 212 G HA2 -0.417 3.539 3.960 -0.007 0.000 0.322 212 G HA3 -0.417 3.539 3.960 -0.007 0.000 0.322 212 G C 1.181 176.061 174.900 -0.034 0.000 1.326 212 G CA 1.286 46.353 45.100 -0.055 0.000 0.986 212 G HN 0.398 nan 8.290 nan 0.000 0.541 213 V N -1.568 118.336 119.914 -0.016 0.000 2.370 213 V HA -0.247 3.869 4.120 -0.007 0.000 0.252 213 V C 2.663 178.760 176.094 0.004 0.000 1.068 213 V CA 3.125 65.424 62.300 -0.001 0.000 1.061 213 V CB -0.849 30.974 31.823 0.001 0.000 0.656 213 V HN 0.661 nan 8.190 nan 0.000 0.455 214 R N 0.885 121.382 120.500 -0.004 0.000 2.152 214 R HA 0.250 4.585 4.340 -0.007 0.000 0.232 214 R C 1.576 177.886 176.300 0.017 0.000 1.117 214 R CA 1.176 57.279 56.100 0.005 0.000 0.981 214 R CB -0.298 29.999 30.300 -0.004 0.000 0.870 214 R HN 0.835 nan 8.270 nan 0.000 0.451 215 G N -0.903 107.901 108.800 0.006 0.000 2.637 215 G HA2 0.014 3.970 3.960 -0.007 0.000 0.211 215 G HA3 0.014 3.970 3.960 -0.007 0.000 0.211 215 G C -1.220 173.666 174.900 -0.024 0.000 1.213 215 G CA -0.321 44.800 45.100 0.034 0.000 1.207 215 G HN 0.550 nan 8.290 nan 0.000 0.559 216 A N -0.263 122.574 122.820 0.029 0.000 2.594 216 A HA 0.952 5.267 4.320 -0.007 0.000 0.291 216 A C -0.289 177.313 177.584 0.029 0.000 1.105 216 A CA 0.522 52.552 52.037 -0.012 0.000 0.694 216 A CB 1.441 20.476 19.000 0.059 0.000 1.291 216 A HN 1.755 nan 8.150 nan 0.000 0.410 217 R N -0.270 120.212 120.500 -0.030 0.000 2.854 217 R HA 0.771 5.106 4.340 -0.007 0.000 0.271 217 R C -1.552 174.701 176.300 -0.078 0.000 0.994 217 R CA -0.670 55.405 56.100 -0.041 0.000 0.945 217 R CB 1.453 31.712 30.300 -0.068 0.000 1.194 217 R HN 0.808 nan 8.270 nan 0.000 0.476 218 Y N 1.024 121.105 120.300 -0.365 0.000 2.446 218 Y HA 0.613 5.158 4.550 -0.008 0.000 0.345 218 Y C -1.470 174.227 175.900 -0.339 0.000 0.984 218 Y CA -0.980 56.872 58.100 -0.414 0.000 1.058 218 Y CB 2.265 40.221 38.460 -0.840 0.000 1.220 218 Y HN 0.516 nan 8.280 nan 0.000 0.455 219 V N 6.473 125.977 119.914 -0.684 0.000 2.655 219 V HA 0.962 5.078 4.120 -0.007 0.000 0.301 219 V C -0.692 175.060 176.094 -0.571 0.000 1.082 219 V CA 0.584 62.631 62.300 -0.422 0.000 0.899 219 V CB 1.008 32.744 31.823 -0.146 0.000 1.014 219 V HN 1.290 nan 8.190 nan 0.000 0.429 220 G N 4.219 112.835 108.800 -0.306 0.000 2.399 220 G HA2 0.547 4.502 3.960 -0.007 0.000 0.256 220 G HA3 0.547 4.502 3.960 -0.007 0.000 0.256 220 G C 0.709 175.743 174.900 0.223 0.000 1.236 220 G CA 0.011 45.062 45.100 -0.082 0.000 0.914 220 G HN 1.644 nan 8.290 nan 0.000 0.482 221 A N -0.564 122.390 122.820 0.224 0.000 2.032 221 A HA -0.002 4.313 4.320 -0.007 0.000 0.221 221 A C 1.606 179.392 177.584 0.336 0.000 1.165 221 A CA 2.723 54.900 52.037 0.233 0.000 0.645 221 A CB -0.432 18.656 19.000 0.147 0.000 0.807 221 A HN 0.438 nan 8.150 nan 0.000 0.453 222 D N -1.447 119.277 120.400 0.539 0.000 2.340 222 D HA 0.379 5.015 4.640 -0.007 0.000 0.220 222 D C 1.237 177.791 176.300 0.423 0.000 1.039 222 D CA 1.260 55.485 54.000 0.375 0.000 0.866 222 D CB 0.323 41.224 40.800 0.169 0.000 0.913 222 D HN 0.637 nan 8.370 nan 0.000 0.523 223 G N -0.583 108.505 108.800 0.481 0.000 2.443 223 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.209 223 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.209 223 G C -1.112 174.039 174.900 0.419 0.000 1.176 223 G CA -0.328 45.005 45.100 0.388 0.000 1.074 223 G HN 0.172 nan 8.290 nan 0.000 0.577 224 V N 0.836 120.978 119.914 0.380 0.000 2.610 224 V HA 0.755 4.870 4.120 -0.007 0.000 0.298 224 V C -0.528 175.752 176.094 0.311 0.000 1.067 224 V CA 0.166 62.596 62.300 0.217 0.000 0.894 224 V CB 0.810 32.718 31.823 0.141 0.000 1.015 224 V HN 1.661 nan 8.190 nan 0.000 0.432 225 F N 0.962 121.025 119.950 0.189 0.000 2.719 225 F HA 0.722 5.244 4.527 -0.008 0.000 0.309 225 F C -0.608 175.261 175.800 0.114 0.000 1.138 225 F CA -1.017 57.053 58.000 0.117 0.000 0.943 225 F CB 1.265 40.311 39.000 0.075 0.000 1.304 225 F HN 0.307 nan 8.300 nan 0.000 0.445 226 E N 1.191 121.568 120.200 0.295 0.000 2.319 226 E HA 0.551 4.896 4.350 -0.007 0.000 0.268 226 E C -1.136 175.642 176.600 0.296 0.000 1.050 226 E CA -0.846 55.673 56.400 0.197 0.000 0.878 226 E CB 2.671 32.446 29.700 0.124 0.000 1.066 226 E HN 0.505 nan 8.360 nan 0.000 0.406 227 V N 4.738 124.788 119.914 0.227 0.000 2.357 227 V HA 0.222 4.338 4.120 -0.007 0.000 0.281 227 V C -2.165 174.018 176.094 0.149 0.000 1.015 227 V CA -1.581 60.854 62.300 0.225 0.000 0.827 227 V CB 1.490 33.484 31.823 0.285 0.000 1.018 227 V HN 0.517 nan 8.190 nan 0.000 0.432 228 P HA 0.464 nan 4.420 nan 0.000 0.276 228 P C -0.679 176.670 177.300 0.081 0.000 1.244 228 P CA -0.313 62.835 63.100 0.080 0.000 0.801 228 P CB 1.654 33.390 31.700 0.060 0.000 1.006 229 A N 2.847 125.708 122.820 0.068 0.000 2.305 229 A HA 0.611 4.926 4.320 -0.007 0.000 0.322 229 A C -2.154 175.460 177.584 0.049 0.000 1.187 229 A CA -1.772 50.306 52.037 0.069 0.000 0.825 229 A CB -0.610 18.430 19.000 0.067 0.000 1.164 229 A HN 0.419 nan 8.150 nan 0.000 0.498 230 P HA 0.021 nan 4.420 nan 0.000 0.263 230 P C 0.129 177.447 177.300 0.030 0.000 1.175 230 P CA 0.418 63.537 63.100 0.032 0.000 0.761 230 P CB 0.281 31.998 31.700 0.029 0.000 0.794 231 T N 1.696 116.264 114.554 0.023 0.000 2.897 231 T HA 0.467 4.812 4.350 -0.007 0.000 0.294 231 T C -0.115 174.595 174.700 0.017 0.000 1.004 231 T CA -0.192 61.919 62.100 0.019 0.000 1.106 231 T CB 0.022 68.899 68.868 0.016 0.000 0.949 231 T HN 0.363 nan 8.240 nan 0.000 0.520 232 V N 1.586 121.509 119.914 0.016 0.000 3.242 232 V HA 0.831 4.946 4.120 -0.007 0.000 0.298 232 V C -0.307 175.794 176.094 0.012 0.000 1.352 232 V CA -1.009 61.300 62.300 0.015 0.000 1.052 232 V CB 1.556 33.389 31.823 0.018 0.000 1.101 232 V HN 0.920 nan 8.190 nan 0.000 0.446 233 T N -0.138 114.422 114.554 0.010 0.000 2.758 233 T HA 0.749 5.095 4.350 -0.007 0.000 0.285 233 T C -2.382 172.324 174.700 0.009 0.000 0.981 233 T CA -1.642 60.463 62.100 0.008 0.000 0.965 233 T CB 0.902 69.774 68.868 0.006 0.000 0.927 233 T HN 0.774 nan 8.240 nan 0.000 0.448 234 P HA 0.192 nan 4.420 nan 0.000 0.268 234 P C 0.393 177.697 177.300 0.007 0.000 1.208 234 P CA -0.523 62.582 63.100 0.008 0.000 0.777 234 P CB 0.694 32.398 31.700 0.006 0.000 0.875 235 V N -0.477 119.442 119.914 0.008 0.000 2.911 235 V HA 0.201 4.317 4.120 -0.007 0.000 0.237 235 V C 0.095 176.192 176.094 0.006 0.000 1.156 235 V CA 1.036 63.340 62.300 0.007 0.000 1.180 235 V CB -0.043 31.784 31.823 0.007 0.000 0.932 235 V HN 0.524 nan 8.190 nan 0.000 0.483 236 D N -0.490 119.915 120.400 0.008 0.000 2.738 236 D HA 0.247 4.882 4.640 -0.007 0.000 0.218 236 D C 0.615 176.921 176.300 0.009 0.000 1.345 236 D CA 0.548 54.552 54.000 0.007 0.000 0.943 236 D CB 2.074 42.879 40.800 0.007 0.000 1.514 236 D HN 0.232 nan 8.370 nan 0.000 0.585 237 T N 0.204 114.762 114.554 0.007 0.000 3.065 237 T HA 0.391 4.736 4.350 -0.007 0.000 0.252 237 T C 1.005 175.710 174.700 0.008 0.000 1.099 237 T CA 0.274 62.379 62.100 0.008 0.000 1.063 237 T CB 0.119 68.988 68.868 0.002 0.000 0.948 237 T HN 0.426 nan 8.240 nan 0.000 0.506 238 A N 0.635 123.460 122.820 0.007 0.000 2.511 238 A HA 0.529 4.845 4.320 -0.007 0.000 0.242 238 A C 1.707 179.300 177.584 0.014 0.000 1.069 238 A CA 0.292 52.334 52.037 0.008 0.000 0.763 238 A CB -1.013 17.990 19.000 0.005 0.000 1.001 238 A HN 1.457 nan 8.150 nan 0.000 0.498 239 G N 0.639 109.449 108.800 0.017 0.000 2.217 239 G HA2 -0.031 3.925 3.960 -0.007 0.000 0.246 239 G HA3 -0.031 3.925 3.960 -0.007 0.000 0.246 239 G C 1.180 176.103 174.900 0.039 0.000 0.990 239 G CA 1.041 46.156 45.100 0.025 0.000 0.627 239 G HN 1.916 nan 8.290 nan 0.000 0.522 240 A N 0.533 123.376 122.820 0.038 0.000 1.929 240 A HA 0.399 4.714 4.320 -0.007 0.000 0.216 240 A C 2.787 180.422 177.584 0.086 0.000 1.176 240 A CA 2.197 54.270 52.037 0.059 0.000 0.628 240 A CB -1.010 18.017 19.000 0.045 0.000 0.816 240 A HN 1.624 nan 8.150 nan 0.000 0.444 241 G N 0.238 109.067 108.800 0.048 0.000 2.491 241 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.218 241 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.218 241 G C 1.145 176.109 174.900 0.107 0.000 1.180 241 G CA 1.295 46.424 45.100 0.049 0.000 0.774 241 G HN 0.457 nan 8.290 nan 0.000 0.562 242 D N 0.007 120.452 120.400 0.075 0.000 2.178 242 D HA -0.069 4.567 4.640 -0.007 0.000 0.201 242 D C 2.741 179.093 176.300 0.088 0.000 0.980 242 D CA 0.592 54.636 54.000 0.073 0.000 0.842 242 D CB -0.293 40.535 40.800 0.047 0.000 0.948 242 D HN 0.223 nan 8.370 nan 0.000 0.472 243 V N 0.797 120.768 119.914 0.095 0.000 2.307 243 V HA -0.214 3.902 4.120 -0.007 0.000 0.245 243 V C 2.126 178.286 176.094 0.109 0.000 1.045 243 V CA 1.159 63.510 62.300 0.086 0.000 1.024 243 V CB -0.568 31.301 31.823 0.077 0.000 0.651 243 V HN 0.078 nan 8.190 nan 0.000 0.449 244 F N 1.471 121.430 119.950 0.016 0.000 2.043 244 F HA -0.267 4.255 4.527 -0.008 0.000 0.297 244 F C 2.365 178.176 175.800 0.019 0.000 1.121 244 F CA 2.050 60.063 58.000 0.021 0.000 1.199 244 F CB -0.618 38.390 39.000 0.014 0.000 0.968 244 F HN 0.084 nan 8.300 nan 0.000 0.478 245 A N 0.272 123.255 122.820 0.272 0.000 1.892 245 A HA -0.152 4.163 4.320 -0.007 0.000 0.218 245 A C 2.464 180.058 177.584 0.017 0.000 1.188 245 A CA 1.980 54.098 52.037 0.134 0.000 0.631 245 A CB -1.900 17.170 19.000 0.116 0.000 0.822 245 A HN 0.570 nan 8.150 nan 0.000 0.447 246 G N -0.962 107.854 108.800 0.026 0.000 2.422 246 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.218 246 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.218 246 G C 1.456 176.345 174.900 -0.017 0.000 1.146 246 G CA 1.277 46.384 45.100 0.011 0.000 0.769 246 G HN 0.364 nan 8.290 nan 0.000 0.547 247 V N 0.258 120.138 119.914 -0.057 0.000 2.591 247 V HA -0.008 4.107 4.120 -0.007 0.000 0.249 247 V C 2.613 178.643 176.094 -0.107 0.000 1.053 247 V CA 1.053 63.305 62.300 -0.080 0.000 1.068 247 V CB -0.112 31.650 31.823 -0.101 0.000 0.689 247 V HN 0.302 nan 8.190 nan 0.000 0.462 248 L N 1.058 122.167 121.223 -0.191 0.000 1.989 248 L HA -0.135 4.200 4.340 -0.007 0.000 0.211 248 L C 2.524 179.421 176.870 0.045 0.000 1.071 248 L CA 2.484 57.258 54.840 -0.109 0.000 0.749 248 L CB -0.844 41.098 42.059 -0.196 0.000 0.890 248 L HN 0.249 nan 8.230 nan 0.000 0.431 249 A N -0.911 121.908 122.820 -0.002 0.000 1.972 249 A HA -0.087 4.229 4.320 -0.007 0.000 0.219 249 A C 2.311 179.938 177.584 0.071 0.000 1.169 249 A CA 1.568 53.622 52.037 0.028 0.000 0.635 249 A CB -1.028 17.972 19.000 0.000 0.000 0.810 249 A HN 0.527 nan 8.150 nan 0.000 0.446 250 A N -0.970 121.876 122.820 0.043 0.000 2.168 250 A HA -0.017 4.298 4.320 -0.007 0.000 0.215 250 A C 1.704 179.319 177.584 0.051 0.000 1.152 250 A CA 1.239 53.301 52.037 0.041 0.000 0.716 250 A CB -0.269 18.742 19.000 0.018 0.000 0.794 250 A HN 0.574 nan 8.150 nan 0.000 0.465 251 N N -2.452 116.296 118.700 0.079 0.000 2.297 251 N HA 0.009 4.745 4.740 -0.007 0.000 0.208 251 N C -0.099 175.473 175.510 0.103 0.000 1.176 251 N CA -0.342 52.745 53.050 0.062 0.000 0.882 251 N CB 0.116 38.615 38.487 0.020 0.000 1.134 251 N HN 0.626 nan 8.380 nan 0.000 0.489 252 W N 5.778 127.051 121.300 -0.045 0.000 2.295 252 W HA 0.051 4.707 4.660 -0.007 0.000 0.335 252 W C -2.104 174.400 176.519 -0.025 0.000 1.351 252 W CA -0.284 57.038 57.345 -0.037 0.000 1.273 252 W CB 0.358 29.803 29.460 -0.025 0.000 1.214 252 W HN -0.008 nan 8.180 nan 0.000 0.563 253 P HA 0.027 nan 4.420 nan 0.000 0.271 253 P C -0.279 177.059 177.300 0.062 0.000 1.218 253 P CA 0.240 63.283 63.100 -0.096 0.000 0.780 253 P CB 0.527 32.096 31.700 -0.219 0.000 0.901 254 R N 1.704 122.242 120.500 0.064 0.000 2.827 254 R HA 0.178 4.514 4.340 -0.007 0.000 0.269 254 R C 0.139 176.486 176.300 0.078 0.000 1.048 254 R CA -0.540 55.613 56.100 0.088 0.000 1.173 254 R CB -0.390 29.946 30.300 0.060 0.000 1.070 254 R HN 0.358 nan 8.270 nan 0.000 0.498 255 N N 2.136 120.894 118.700 0.096 0.000 2.407 255 N HA -0.007 4.729 4.740 -0.007 0.000 0.250 255 N C -1.327 174.216 175.510 0.055 0.000 1.236 255 N CA -0.889 52.214 53.050 0.089 0.000 0.879 255 N CB 0.355 38.898 38.487 0.092 0.000 1.088 255 N HN 0.590 nan 8.380 nan 0.000 0.450 256 P HA 0.137 nan 4.420 nan 0.000 0.245 256 P C 0.519 177.858 177.300 0.065 0.000 1.203 256 P CA 0.317 63.459 63.100 0.070 0.000 0.792 256 P CB 0.414 32.147 31.700 0.056 0.000 0.997 257 G N 0.679 109.489 108.800 0.016 0.000 2.760 257 G HA2 0.055 4.010 3.960 -0.007 0.000 0.246 257 G HA3 0.055 4.010 3.960 -0.007 0.000 0.246 257 G C -0.607 174.257 174.900 -0.060 0.000 1.359 257 G CA -0.205 44.864 45.100 -0.051 0.000 0.861 257 G HN 0.794 nan 8.290 nan 0.000 0.541 258 S N -1.191 114.434 115.700 -0.125 0.000 2.537 258 S HA 0.751 5.216 4.470 -0.007 0.000 0.271 258 S C -1.952 172.551 174.600 -0.162 0.000 1.148 258 S CA -0.189 57.950 58.200 -0.102 0.000 0.868 258 S CB 2.278 65.426 63.200 -0.087 0.000 1.115 258 S HN 0.484 nan 8.310 nan 0.000 0.461 259 P HA -0.075 nan 4.420 nan 0.000 0.216 259 P C 1.577 178.748 177.300 -0.215 0.000 1.150 259 P CA 2.231 65.235 63.100 -0.159 0.000 0.843 259 P CB -0.098 31.543 31.700 -0.099 0.000 0.787 260 A N -0.339 122.373 122.820 -0.179 0.000 1.930 260 A HA -0.209 4.106 4.320 -0.007 0.000 0.217 260 A C 2.094 179.559 177.584 -0.199 0.000 1.175 260 A CA 1.554 53.485 52.037 -0.176 0.000 0.627 260 A CB -1.004 17.916 19.000 -0.132 0.000 0.815 260 A HN 0.199 nan 8.150 nan 0.000 0.443 261 E N -0.391 119.674 120.200 -0.225 0.000 2.047 261 E HA -0.153 4.193 4.350 -0.007 0.000 0.191 261 E C 2.302 178.656 176.600 -0.409 0.000 0.987 261 E CA 1.028 57.268 56.400 -0.267 0.000 0.799 261 E CB -0.181 29.369 29.700 -0.250 0.000 0.752 261 E HN 0.513 nan 8.360 nan 0.000 0.449 262 R N 0.415 120.564 120.500 -0.585 0.000 2.091 262 R HA -0.159 4.177 4.340 -0.007 0.000 0.238 262 R C 2.435 178.465 176.300 -0.450 0.000 1.136 262 R CA 0.978 56.539 56.100 -0.899 0.000 0.959 262 R CB -0.370 29.333 30.300 -0.996 0.000 0.856 262 R HN 0.116 nan 8.270 nan 0.000 0.437 263 L N 1.283 122.335 121.223 -0.284 0.000 2.017 263 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 263 L C 2.407 179.213 176.870 -0.108 0.000 1.073 263 L CA 1.762 56.511 54.840 -0.152 0.000 0.745 263 L CB -0.573 41.346 42.059 -0.233 0.000 0.894 263 L HN 0.044 nan 8.230 nan 0.000 0.432 264 R N -0.403 120.012 120.500 -0.142 0.000 2.096 264 R HA -0.218 4.118 4.340 -0.007 0.000 0.240 264 R C 2.108 178.362 176.300 -0.077 0.000 1.139 264 R CA 1.771 57.810 56.100 -0.102 0.000 0.952 264 R CB -0.521 29.712 30.300 -0.112 0.000 0.854 264 R HN 0.504 nan 8.270 nan 0.000 0.436 265 A N 1.063 123.819 122.820 -0.107 0.000 1.908 265 A HA -0.143 4.173 4.320 -0.007 0.000 0.218 265 A C 2.261 179.852 177.584 0.012 0.000 1.181 265 A CA 1.376 53.391 52.037 -0.037 0.000 0.627 265 A CB -0.537 18.461 19.000 -0.004 0.000 0.818 265 A HN 0.373 nan 8.150 nan 0.000 0.445 266 L N -1.029 120.233 121.223 0.064 0.000 2.046 266 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 266 L C 2.885 179.810 176.870 0.092 0.000 1.077 266 L CA 1.553 56.476 54.840 0.139 0.000 0.747 266 L CB -0.406 41.815 42.059 0.271 0.000 0.896 266 L HN 0.340 nan 8.230 nan 0.000 0.432 267 R N -0.362 120.175 120.500 0.062 0.000 2.073 267 R HA -0.130 4.205 4.340 -0.007 0.000 0.234 267 R C 2.427 178.739 176.300 0.020 0.000 1.134 267 R CA 1.322 57.452 56.100 0.051 0.000 0.952 267 R CB -0.340 29.971 30.300 0.018 0.000 0.850 267 R HN 0.341 nan 8.270 nan 0.000 0.433 268 R N 0.349 120.840 120.500 -0.016 0.000 2.091 268 R HA -0.121 4.215 4.340 -0.007 0.000 0.238 268 R C 2.317 178.574 176.300 -0.072 0.000 1.136 268 R CA 1.513 57.592 56.100 -0.035 0.000 0.959 268 R CB -0.399 29.877 30.300 -0.041 0.000 0.856 268 R HN 0.225 nan 8.270 nan 0.000 0.437 269 A N 0.485 123.202 122.820 -0.170 0.000 1.930 269 A HA -0.142 4.173 4.320 -0.007 0.000 0.217 269 A C 2.382 179.880 177.584 -0.142 0.000 1.175 269 A CA 1.157 52.940 52.037 -0.423 0.000 0.627 269 A CB -0.712 17.614 19.000 -1.124 0.000 0.815 269 A HN 0.425 nan 8.150 nan 0.000 0.443 270 C N -1.064 118.297 119.300 0.101 0.000 2.432 270 C HA 0.033 4.488 4.460 -0.007 0.000 0.277 270 C C 3.333 178.416 174.990 0.154 0.000 1.249 270 C CA 0.876 60.060 59.018 0.277 0.000 1.725 270 C CB -1.255 26.630 27.740 0.241 0.000 2.028 270 C HN 0.699 nan 8.230 nan 0.000 0.477 271 A N 0.488 123.357 122.820 0.083 0.000 1.865 271 A HA -0.032 4.283 4.320 -0.007 0.000 0.217 271 A C 2.381 179.999 177.584 0.055 0.000 1.191 271 A CA 2.383 54.453 52.037 0.056 0.000 0.623 271 A CB -1.121 17.897 19.000 0.029 0.000 0.826 271 A HN 0.606 nan 8.150 nan 0.000 0.444 272 A N -0.637 122.208 122.820 0.041 0.000 1.908 272 A HA 0.089 4.405 4.320 -0.007 0.000 0.218 272 A C 2.438 180.067 177.584 0.076 0.000 1.181 272 A CA 2.055 54.115 52.037 0.039 0.000 0.627 272 A CB -1.451 17.554 19.000 0.008 0.000 0.818 272 A HN 0.811 nan 8.150 nan 0.000 0.445 273 G N -0.609 108.275 108.800 0.140 0.000 2.422 273 G HA2 0.002 3.958 3.960 -0.007 0.000 0.218 273 G HA3 0.002 3.958 3.960 -0.007 0.000 0.218 273 G C 1.726 176.691 174.900 0.109 0.000 1.146 273 G CA 1.465 46.672 45.100 0.178 0.000 0.769 273 G HN 0.798 nan 8.290 nan 0.000 0.547 274 A N 0.736 123.614 122.820 0.097 0.000 1.877 274 A HA 0.090 4.406 4.320 -0.007 0.000 0.216 274 A C 2.417 180.029 177.584 0.047 0.000 1.186 274 A CA 1.257 53.332 52.037 0.063 0.000 0.620 274 A CB -0.454 18.581 19.000 0.059 0.000 0.822 274 A HN 0.344 nan 8.150 nan 0.000 0.443 275 L N -0.743 120.506 121.223 0.044 0.000 2.131 275 L HA -0.200 4.135 4.340 -0.007 0.000 0.210 275 L C 2.917 179.807 176.870 0.032 0.000 1.092 275 L CA 0.945 55.805 54.840 0.033 0.000 0.759 275 L CB -0.516 41.560 42.059 0.027 0.000 0.903 275 L HN 0.453 nan 8.230 nan 0.000 0.435 276 A N -0.056 122.789 122.820 0.041 0.000 2.121 276 A HA -0.136 4.179 4.320 -0.007 0.000 0.218 276 A C 2.327 179.930 177.584 0.031 0.000 1.154 276 A CA 1.677 53.737 52.037 0.038 0.000 0.679 276 A CB -0.688 18.342 19.000 0.049 0.000 0.795 276 A HN 0.529 nan 8.150 nan 0.000 0.458 277 T N -2.046 112.526 114.554 0.030 0.000 3.023 277 T HA 0.088 4.434 4.350 -0.007 0.000 0.266 277 T C 1.619 176.329 174.700 0.018 0.000 1.093 277 T CA 0.850 62.964 62.100 0.022 0.000 1.129 277 T CB -0.435 68.446 68.868 0.021 0.000 0.899 277 T HN 0.330 nan 8.240 nan 0.000 0.491 278 L N 1.170 122.404 121.223 0.018 0.000 2.376 278 L HA 0.159 4.494 4.340 -0.007 0.000 0.219 278 L C 0.349 177.226 176.870 0.013 0.000 1.133 278 L CA 0.180 55.029 54.840 0.015 0.000 0.816 278 L CB -0.379 41.688 42.059 0.014 0.000 0.933 278 L HN 0.212 nan 8.230 nan 0.000 0.449 279 V N -1.754 118.168 119.914 0.014 0.000 2.628 279 V HA 0.284 4.399 4.120 -0.007 0.000 0.306 279 V C 0.290 176.391 176.094 0.012 0.000 1.045 279 V CA -0.741 61.566 62.300 0.013 0.000 0.905 279 V CB 1.812 33.643 31.823 0.014 0.000 0.997 279 V HN -0.016 nan 8.190 nan 0.000 0.436 280 S N 1.928 117.634 115.700 0.009 0.000 2.585 280 S HA 0.642 5.108 4.470 -0.007 0.000 0.273 280 S C 0.389 174.994 174.600 0.008 0.000 1.339 280 S CA 0.802 59.006 58.200 0.007 0.000 1.028 280 S CB 0.564 63.766 63.200 0.004 0.000 0.906 280 S HN 2.175 nan 8.310 nan 0.000 0.528 281 G N 1.473 110.277 108.800 0.006 0.000 2.730 281 G HA2 -0.139 3.816 3.960 -0.007 0.000 0.686 281 G HA3 -0.139 3.816 3.960 -0.007 0.000 0.686 281 G C 0.203 175.109 174.900 0.009 0.000 1.343 281 G CA -0.406 44.697 45.100 0.004 0.000 0.826 281 G HN 0.872 nan 8.290 nan 0.000 0.582 282 V N 1.011 120.927 119.914 0.004 0.000 2.490 282 V HA 0.303 4.419 4.120 -0.007 0.000 0.238 282 V C 2.897 179.000 176.094 0.015 0.000 1.056 282 V CA 2.494 64.798 62.300 0.006 0.000 1.075 282 V CB -0.533 31.288 31.823 -0.005 0.000 0.746 282 V HN 1.599 nan 8.190 nan 0.000 0.479 283 G N -0.834 107.970 108.800 0.008 0.000 2.744 283 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.211 283 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.211 283 G C 0.872 175.840 174.900 0.114 0.000 1.143 283 G CA 0.865 45.989 45.100 0.040 0.000 0.788 283 G HN 0.503 nan 8.290 nan 0.000 0.534 284 D N -0.973 119.472 120.400 0.075 0.000 2.469 284 D HA 0.017 4.652 4.640 -0.007 0.000 0.215 284 D C 1.966 178.291 176.300 0.041 0.000 1.154 284 D CA 0.013 54.057 54.000 0.074 0.000 0.832 284 D CB -0.287 40.553 40.800 0.067 0.000 1.008 284 D HN 0.210 nan 8.370 nan 0.000 0.506 285 C N -0.353 118.970 119.300 0.037 0.000 2.625 285 C HA 0.792 5.248 4.460 -0.007 0.000 0.285 285 C C 1.114 176.121 174.990 0.028 0.000 1.279 285 C CA -0.718 58.317 59.018 0.029 0.000 1.698 285 C CB -1.488 26.268 27.740 0.027 0.000 1.821 285 C HN 0.245 nan 8.230 nan 0.000 0.600 286 A N 3.143 125.979 122.820 0.027 0.000 2.362 286 A HA 0.644 4.959 4.320 -0.007 0.000 0.276 286 A C -1.806 175.787 177.584 0.015 0.000 1.153 286 A CA -0.841 51.210 52.037 0.023 0.000 0.813 286 A CB 0.089 19.101 19.000 0.021 0.000 1.081 286 A HN 0.572 nan 8.150 nan 0.000 0.507 287 P HA 0.407 nan 4.420 nan 0.000 0.276 287 P C -0.139 177.163 177.300 0.003 0.000 1.252 287 P CA -0.168 62.938 63.100 0.009 0.000 0.802 287 P CB 1.050 32.757 31.700 0.012 0.000 1.035 288 A N 1.153 123.974 122.820 0.001 0.000 2.304 288 A HA 0.476 4.792 4.320 -0.007 0.000 0.271 288 A C 1.671 179.254 177.584 -0.002 0.000 1.091 288 A CA 0.135 52.171 52.037 -0.002 0.000 0.812 288 A CB -0.272 18.726 19.000 -0.004 0.000 1.056 288 A HN 0.554 nan 8.150 nan 0.000 0.489 289 A N 0.748 123.566 122.820 -0.004 0.000 2.024 289 A HA 0.094 4.410 4.320 -0.007 0.000 0.220 289 A C 2.259 179.840 177.584 -0.005 0.000 1.164 289 A CA 2.478 54.512 52.037 -0.005 0.000 0.643 289 A CB -0.949 18.047 19.000 -0.006 0.000 0.806 289 A HN 1.595 nan 8.150 nan 0.000 0.451 290 A N -0.156 122.662 122.820 -0.004 0.000 1.873 290 A HA 0.224 4.540 4.320 -0.007 0.000 0.215 290 A C 2.515 180.098 177.584 -0.002 0.000 1.186 290 A CA 1.841 53.876 52.037 -0.004 0.000 0.616 290 A CB -1.090 17.908 19.000 -0.004 0.000 0.823 290 A HN 1.109 nan 8.150 nan 0.000 0.442 291 A N -0.205 122.615 122.820 -0.001 0.000 1.986 291 A HA -0.139 4.176 4.320 -0.007 0.000 0.220 291 A C 2.082 179.668 177.584 0.003 0.000 1.171 291 A CA 1.710 53.748 52.037 0.002 0.000 0.640 291 A CB -0.619 18.383 19.000 0.004 0.000 0.811 291 A HN 0.512 nan 8.150 nan 0.000 0.451 292 I N -0.504 120.067 120.570 0.001 0.000 2.286 292 I HA -0.178 3.987 4.170 -0.007 0.000 0.245 292 I C 1.980 178.096 176.117 -0.001 0.000 1.104 292 I CA 1.174 62.475 61.300 0.001 0.000 1.397 292 I CB -0.324 37.673 38.000 -0.004 0.000 1.072 292 I HN 0.246 nan 8.210 nan 0.000 0.417 293 D N 1.237 121.634 120.400 -0.004 0.000 2.088 293 D HA -0.218 4.417 4.640 -0.007 0.000 0.191 293 D C 2.275 178.573 176.300 -0.003 0.000 0.992 293 D CA 1.822 55.818 54.000 -0.006 0.000 0.831 293 D CB -0.442 40.354 40.800 -0.007 0.000 0.973 293 D HN 0.320 nan 8.370 nan 0.000 0.447 294 A N 1.559 124.378 122.820 -0.002 0.000 1.870 294 A HA -0.270 4.045 4.320 -0.007 0.000 0.219 294 A C 2.392 179.977 177.584 0.002 0.000 1.224 294 A CA 3.478 55.514 52.037 -0.000 0.000 0.650 294 A CB -1.204 17.796 19.000 0.001 0.000 0.836 294 A HN 0.301 nan 8.150 nan 0.000 0.454 295 A N -1.130 121.692 122.820 0.005 0.000 2.024 295 A HA -0.045 4.271 4.320 -0.007 0.000 0.220 295 A C 2.186 179.775 177.584 0.009 0.000 1.164 295 A CA 1.630 53.672 52.037 0.009 0.000 0.643 295 A CB -0.519 18.489 19.000 0.013 0.000 0.806 295 A HN 0.527 nan 8.150 nan 0.000 0.451 296 L N -1.853 119.373 121.223 0.005 0.000 2.131 296 L HA -0.075 4.261 4.340 -0.007 0.000 0.206 296 L C 2.814 179.684 176.870 -0.000 0.000 1.087 296 L CA 1.089 55.931 54.840 0.003 0.000 0.767 296 L CB -0.382 41.676 42.059 -0.002 0.000 0.917 296 L HN 0.418 nan 8.230 nan 0.000 0.441 297 R N 0.192 120.691 120.500 -0.002 0.000 2.070 297 R HA -0.148 4.188 4.340 -0.007 0.000 0.232 297 R C 2.256 178.556 176.300 -0.001 0.000 1.138 297 R CA 1.465 57.562 56.100 -0.004 0.000 0.936 297 R CB -0.367 29.930 30.300 -0.005 0.000 0.839 297 R HN 0.311 nan 8.270 nan 0.000 0.429 298 A N 1.281 124.101 122.820 0.001 0.000 2.204 298 A HA -0.192 4.123 4.320 -0.007 0.000 0.220 298 A C 0.311 177.897 177.584 0.004 0.000 1.165 298 A CA 1.207 53.245 52.037 0.003 0.000 0.671 298 A CB -0.727 18.276 19.000 0.004 0.000 0.792 298 A HN 0.699 nan 8.150 nan 0.000 0.473 299 N N 0.000 118.703 118.700 0.005 0.000 1.763 299 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 299 N CA 0.000 53.055 53.050 0.008 0.000 0.885 299 N CB 0.000 38.490 38.487 0.006 0.000 1.341 299 N HN 0.000 nan 8.380 nan 0.000 0.667