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 3i8i_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.122 176.300 -0.296 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 K N 0.657 120.783 120.400 -0.457 0.000 3.569 2 K HA -0.076 4.244 4.320 -0.000 0.000 0.382 2 K C 1.235 177.291 176.600 -0.908 0.000 0.865 2 K CA 1.137 56.902 56.287 -0.870 0.000 0.865 2 K CB -0.477 31.694 32.500 -0.548 0.000 1.719 2 K HN 0.681 nan 8.250 nan 0.000 0.338 3 G N 2.668 110.577 108.800 -1.486 0.000 3.142 3 G HA2 0.404 4.364 3.960 -0.000 0.000 0.178 3 G HA3 0.404 4.364 3.960 -0.000 0.000 0.178 3 G C -0.026 174.776 174.900 -0.163 0.000 1.941 3 G CA 0.031 44.757 45.100 -0.623 0.000 0.902 3 G HN 0.612 nan 8.290 nan 0.000 0.517 4 I N -0.408 120.142 120.570 -0.033 0.000 8.150 4 I HA -0.118 4.052 4.170 -0.000 0.000 0.126 4 I C -0.491 175.699 176.117 0.122 0.000 1.852 4 I CA -0.111 61.253 61.300 0.107 0.000 2.037 4 I CB -0.966 37.147 38.000 0.188 0.000 3.778 4 I HN 0.322 nan 8.210 nan 0.000 0.169 5 L N 6.126 127.461 121.223 0.187 0.000 2.331 5 L HA 0.914 5.254 4.340 -0.000 0.000 0.275 5 L C 0.773 177.669 176.870 0.044 0.000 1.022 5 L CA -0.154 54.739 54.840 0.088 0.000 0.812 5 L CB 1.888 44.034 42.059 0.146 0.000 1.257 5 L HN 0.796 nan 8.230 nan 0.000 0.435 6 G N 0.485 109.077 108.800 -0.347 0.000 2.727 6 G HA2 0.615 4.575 3.960 -0.000 0.000 0.289 6 G HA3 0.615 4.575 3.960 -0.000 0.000 0.289 6 G C -0.310 174.207 174.900 -0.639 0.000 1.418 6 G CA -0.069 44.778 45.100 -0.421 0.000 0.818 6 G HN 0.497 nan 8.290 nan 0.000 0.486 7 V N -2.226 117.465 119.914 -0.372 0.000 5.271 7 V HA 0.853 4.973 4.120 -0.000 0.000 0.171 7 V C 0.177 176.191 176.094 -0.133 0.000 1.167 7 V CA 0.393 62.540 62.300 -0.255 0.000 1.392 7 V CB 0.503 32.259 31.823 -0.112 0.000 2.159 7 V HN 0.941 nan 8.190 nan 0.000 0.354 8 K N -1.379 118.978 120.400 -0.071 0.000 2.426 8 K HA 0.329 4.649 4.320 -0.000 0.000 0.332 8 K C -0.531 176.051 176.600 -0.030 0.000 1.275 8 K CA 0.059 56.314 56.287 -0.053 0.000 1.121 8 K CB 1.551 34.013 32.500 -0.064 0.000 1.395 8 K HN 0.278 nan 8.250 nan 0.000 0.468 9 V N 1.810 121.715 119.914 -0.016 0.000 2.379 9 V HA 0.329 4.449 4.120 -0.000 0.000 0.243 9 V C 1.142 177.228 176.094 -0.014 0.000 1.035 9 V CA 1.417 63.713 62.300 -0.006 0.000 1.035 9 V CB -0.152 31.674 31.823 0.006 0.000 0.673 9 V HN 0.933 nan 8.190 nan 0.000 0.457 10 G N -1.388 107.399 108.800 -0.020 0.000 2.333 10 G HA2 0.385 4.345 3.960 -0.000 0.000 0.288 10 G HA3 0.385 4.345 3.960 -0.000 0.000 0.288 10 G C -1.390 173.493 174.900 -0.029 0.000 1.286 10 G CA -0.691 44.395 45.100 -0.024 0.000 0.865 10 G HN 0.019 nan 8.290 nan 0.000 0.506 11 M N -0.151 119.431 119.600 -0.031 0.000 2.761 11 M HA 0.803 5.283 4.480 -0.000 0.000 0.305 11 M C -0.405 175.872 176.300 -0.038 0.000 1.235 11 M CA -0.758 54.520 55.300 -0.037 0.000 0.850 11 M CB 2.593 35.168 32.600 -0.041 0.000 1.744 11 M HN 0.850 nan 8.290 nan 0.000 0.480 12 T N 0.520 115.044 114.554 -0.050 0.000 3.230 12 T HA 0.345 4.695 4.350 -0.000 0.000 0.390 12 T C -1.607 173.037 174.700 -0.093 0.000 1.761 12 T CA -0.912 61.152 62.100 -0.059 0.000 1.129 12 T CB 1.036 69.879 68.868 -0.041 0.000 1.583 12 T HN 0.816 nan 8.240 nan 0.000 0.480 13 R N 3.322 123.742 120.500 -0.134 0.000 2.652 13 R HA 0.819 5.159 4.340 -0.000 0.000 0.271 13 R C 0.779 176.911 176.300 -0.281 0.000 1.129 13 R CA -0.559 55.404 56.100 -0.229 0.000 1.200 13 R CB 0.555 30.670 30.300 -0.309 0.000 1.146 13 R HN 0.586 nan 8.270 nan 0.000 0.581 14 I N -2.104 118.227 120.570 -0.398 0.000 3.882 14 I HA 0.373 4.543 4.170 -0.000 0.000 0.252 14 I C -0.929 174.967 176.117 -0.369 0.000 1.087 14 I CA -0.343 60.793 61.300 -0.273 0.000 1.764 14 I CB 0.865 38.801 38.000 -0.107 0.000 1.620 14 I HN 0.520 nan 8.210 nan 0.000 0.437 15 F N 1.006 120.954 119.950 -0.003 0.000 2.167 15 F HA 0.021 4.548 4.527 -0.000 0.000 0.526 15 F C -0.687 175.112 175.800 -0.001 0.000 1.300 15 F CA -0.471 57.528 58.000 -0.002 0.000 1.679 15 F CB -0.759 38.240 39.000 -0.001 0.000 2.765 15 F HN 0.318 nan 8.300 nan 0.000 0.712 16 R N 1.342 121.946 120.500 0.174 0.000 2.549 16 R HA 0.710 5.050 4.340 -0.000 0.000 0.291 16 R C -1.053 175.297 176.300 0.084 0.000 1.164 16 R CA -0.779 55.381 56.100 0.100 0.000 0.973 16 R CB 1.645 31.978 30.300 0.054 0.000 1.210 16 R HN 0.293 nan 8.270 nan 0.000 0.422 17 D N 2.964 123.405 120.400 0.068 0.000 2.716 17 D HA -0.163 4.477 4.640 -0.000 0.000 0.239 17 D C -0.450 175.888 176.300 0.064 0.000 1.125 17 D CA 2.190 56.219 54.000 0.049 0.000 0.681 17 D CB -0.808 40.014 40.800 0.037 0.000 1.070 17 D HN 0.910 nan 8.370 nan 0.000 0.432 18 D N -0.719 119.731 120.400 0.083 0.000 3.369 18 D HA -0.269 4.371 4.640 -0.000 0.000 0.217 18 D C 0.451 176.860 176.300 0.182 0.000 1.532 18 D CA 1.225 55.289 54.000 0.107 0.000 1.126 18 D CB -0.506 40.326 40.800 0.052 0.000 0.683 18 D HN 0.559 nan 8.370 nan 0.000 0.827 19 R N -0.807 119.793 120.500 0.167 0.000 1.270 19 R HA 0.068 4.408 4.340 -0.000 0.000 0.409 19 R C -0.150 176.252 176.300 0.170 0.000 1.343 19 R CA 0.996 57.176 56.100 0.133 0.000 1.285 19 R CB -1.124 29.217 30.300 0.069 0.000 3.625 19 R HN 0.618 nan 8.270 nan 0.000 0.485 20 A N 3.024 125.874 122.820 0.050 0.000 2.717 20 A HA 0.845 5.165 4.320 -0.000 0.000 0.262 20 A C 0.719 178.140 177.584 -0.271 0.000 1.483 20 A CA -0.034 51.824 52.037 -0.299 0.000 0.889 20 A CB 0.231 19.003 19.000 -0.381 0.000 1.604 20 A HN 1.794 nan 8.150 nan 0.000 0.523 21 V N -5.555 114.126 119.914 -0.388 0.000 3.900 21 V HA -0.042 4.078 4.120 -0.000 0.000 0.533 21 V C -3.009 172.990 176.094 -0.158 0.000 1.134 21 V CA 0.235 62.393 62.300 -0.237 0.000 2.154 21 V CB -1.920 29.813 31.823 -0.149 0.000 2.402 21 V HN 1.392 nan 8.190 nan 0.000 0.525 22 P HA 0.659 nan 4.420 nan 0.000 0.287 22 P C -1.059 176.192 177.300 -0.081 0.000 1.788 22 P CA 0.224 63.263 63.100 -0.102 0.000 1.465 22 P CB 1.809 33.459 31.700 -0.083 0.000 1.239 23 V N 0.097 119.964 119.914 -0.079 0.000 3.001 23 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 23 V C -0.501 175.560 176.094 -0.056 0.000 1.099 23 V CA -0.816 61.446 62.300 -0.064 0.000 0.989 23 V CB 2.076 33.864 31.823 -0.059 0.000 1.040 23 V HN 0.311 nan 8.190 nan 0.000 0.434 24 T N 2.956 117.477 114.554 -0.054 0.000 2.758 24 T HA 0.554 4.904 4.350 -0.000 0.000 0.285 24 T C -0.163 174.511 174.700 -0.044 0.000 0.981 24 T CA -0.291 61.779 62.100 -0.050 0.000 0.965 24 T CB 1.035 69.870 68.868 -0.056 0.000 0.927 24 T HN 1.269 nan 8.240 nan 0.000 0.448 25 V N 3.479 123.373 119.914 -0.033 0.000 2.368 25 V HA 0.631 4.751 4.120 -0.000 0.000 0.266 25 V C -0.018 176.066 176.094 -0.016 0.000 1.045 25 V CA -0.744 61.543 62.300 -0.021 0.000 0.899 25 V CB 0.414 32.229 31.823 -0.012 0.000 1.006 25 V HN 0.769 nan 8.190 nan 0.000 0.470 26 I N 7.288 127.850 120.570 -0.015 0.000 2.509 26 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 26 I C -0.812 175.325 176.117 0.033 0.000 1.020 26 I CA -1.143 60.152 61.300 -0.008 0.000 1.088 26 I CB 2.128 40.105 38.000 -0.039 0.000 1.267 26 I HN 0.942 nan 8.210 nan 0.000 0.430 27 L N 6.510 127.779 121.223 0.077 0.000 2.305 27 L HA 0.839 5.179 4.340 -0.000 0.000 0.284 27 L C -0.429 176.614 176.870 0.287 0.000 1.013 27 L CA -0.475 54.452 54.840 0.145 0.000 0.819 27 L CB 1.703 43.844 42.059 0.136 0.000 1.227 27 L HN 0.682 nan 8.230 nan 0.000 0.417 28 A N 3.843 126.823 122.820 0.268 0.000 3.293 28 A HA 0.577 4.897 4.320 -0.000 0.000 0.282 28 A C 0.914 178.656 177.584 0.264 0.000 1.394 28 A CA 0.002 52.294 52.037 0.424 0.000 1.118 28 A CB -0.711 18.460 19.000 0.285 0.000 1.133 28 A HN 1.003 nan 8.150 nan 0.000 0.627 29 G N 1.148 110.013 108.800 0.108 0.000 2.945 29 G HA2 0.269 4.229 3.960 -0.000 0.000 0.248 29 G HA3 0.269 4.229 3.960 -0.000 0.000 0.248 29 G C -2.375 172.410 174.900 -0.191 0.000 1.250 29 G CA -0.675 44.347 45.100 -0.130 0.000 0.886 29 G HN 0.388 nan 8.290 nan 0.000 0.609 30 P HA -0.005 nan 4.420 nan 0.000 0.255 30 P C -0.290 176.928 177.300 -0.136 0.000 1.151 30 P CA 0.375 63.409 63.100 -0.110 0.000 0.767 30 P CB 0.094 31.734 31.700 -0.100 0.000 0.736 31 C N 7.727 126.998 119.300 -0.048 0.000 2.258 31 C HA 0.266 4.726 4.460 -0.000 0.000 0.321 31 C C -2.035 172.952 174.990 -0.006 0.000 1.168 31 C CA -1.748 57.261 59.018 -0.014 0.000 1.531 31 C CB 0.558 28.346 27.740 0.080 0.000 2.095 31 C HN 0.481 nan 8.230 nan 0.000 0.449 32 P HA -0.025 nan 4.420 nan 0.000 0.263 32 P C 0.276 177.532 177.300 -0.074 0.000 1.345 32 P CA 0.475 63.554 63.100 -0.034 0.000 1.119 32 P CB 0.185 31.866 31.700 -0.030 0.000 1.363 33 V N 5.992 125.849 119.914 -0.095 0.000 2.484 33 V HA -0.069 4.051 4.120 -0.000 0.000 0.276 33 V C 1.136 176.933 176.094 -0.494 0.000 0.976 33 V CA 0.706 62.878 62.300 -0.214 0.000 1.141 33 V CB -0.506 31.205 31.823 -0.187 0.000 0.975 33 V HN 0.372 nan 8.190 nan 0.000 0.466 34 V N 3.331 122.968 119.914 -0.461 0.000 3.421 34 V HA 0.466 4.586 4.120 -0.000 0.000 0.316 34 V C 0.253 175.881 176.094 -0.776 0.000 1.347 34 V CA 0.672 62.619 62.300 -0.588 0.000 1.183 34 V CB -1.174 30.523 31.823 -0.209 0.000 1.092 34 V HN 1.079 nan 8.190 nan 0.000 0.433 35 Q N 0.470 119.721 119.800 -0.914 0.000 3.349 35 Q HA 0.171 4.511 4.340 -0.000 0.000 0.159 35 Q C -0.071 175.767 176.000 -0.270 0.000 0.979 35 Q CA -0.400 55.106 55.803 -0.496 0.000 1.248 35 Q CB 0.690 29.332 28.738 -0.159 0.000 1.740 35 Q HN 0.387 nan 8.270 nan 0.000 0.602 36 R N 1.619 122.037 120.500 -0.137 0.000 2.156 36 R HA 0.231 4.571 4.340 -0.000 0.000 0.207 36 R C -0.224 176.019 176.300 -0.095 0.000 1.040 36 R CA -0.164 55.881 56.100 -0.093 0.000 1.013 36 R CB 0.169 30.450 30.300 -0.031 0.000 0.931 36 R HN 0.507 nan 8.270 nan 0.000 0.465 37 R N 1.892 122.351 120.500 -0.068 0.000 2.205 37 R HA -0.128 4.212 4.340 -0.000 0.000 0.308 37 R C -0.389 175.780 176.300 -0.218 0.000 1.114 37 R CA 0.707 56.730 56.100 -0.129 0.000 1.049 37 R CB -1.744 28.456 30.300 -0.168 0.000 2.891 37 R HN 0.253 nan 8.270 nan 0.000 0.511 38 T N 4.256 118.724 114.554 -0.143 0.000 2.922 38 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 38 T C -1.728 172.889 174.700 -0.138 0.000 1.005 38 T CA -1.913 60.109 62.100 -0.130 0.000 1.061 38 T CB 1.015 69.845 68.868 -0.064 0.000 1.007 38 T HN 0.298 nan 8.240 nan 0.000 0.502 39 P HA 0.089 nan 4.420 nan 0.000 0.272 39 P C -0.492 176.796 177.300 -0.019 0.000 1.542 39 P CA 0.538 63.610 63.100 -0.046 0.000 0.846 39 P CB -0.133 31.567 31.700 0.000 0.000 1.782 40 E N -1.248 118.934 120.200 -0.030 0.000 2.521 40 E HA 0.070 4.420 4.350 -0.000 0.000 0.199 40 E C 1.500 178.093 176.600 -0.012 0.000 1.006 40 E CA -0.161 56.232 56.400 -0.011 0.000 1.630 40 E CB -0.349 29.345 29.700 -0.010 0.000 2.725 40 E HN -0.076 nan 8.360 nan 0.000 1.103 41 K N 0.551 120.934 120.400 -0.029 0.000 2.352 41 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 41 K C -0.014 176.565 176.600 -0.035 0.000 1.038 41 K CA 0.829 57.102 56.287 -0.023 0.000 1.023 41 K CB 0.645 33.132 32.500 -0.021 0.000 0.840 41 K HN 0.122 nan 8.250 nan 0.000 0.519 42 D N -1.728 118.628 120.400 -0.073 0.000 2.490 42 D HA 0.092 4.732 4.640 -0.000 0.000 0.246 42 D C 0.710 177.017 176.300 0.011 0.000 1.196 42 D CA 0.647 54.590 54.000 -0.094 0.000 0.812 42 D CB 1.449 42.050 40.800 -0.332 0.000 1.191 42 D HN 0.222 nan 8.370 nan 0.000 0.531 43 G N 1.656 110.467 108.800 0.018 0.000 2.179 43 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 43 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 43 G C 0.124 175.142 174.900 0.196 0.000 0.977 43 G CA 1.178 46.344 45.100 0.109 0.000 0.641 43 G HN 0.492 nan 8.290 nan 0.000 0.533 44 Y N -2.329 117.981 120.300 0.016 0.000 2.788 44 Y HA 0.721 5.271 4.550 -0.000 0.000 0.335 44 Y C -0.377 175.534 175.900 0.019 0.000 1.287 44 Y CA -0.780 57.330 58.100 0.018 0.000 1.068 44 Y CB 0.390 38.862 38.460 0.019 0.000 1.340 44 Y HN 0.226 nan 8.280 nan 0.000 0.449 45 T N 1.629 116.256 114.554 0.121 0.000 2.855 45 T HA 0.922 5.272 4.350 -0.000 0.000 0.281 45 T C -0.468 174.329 174.700 0.161 0.000 1.007 45 T CA 0.295 62.411 62.100 0.027 0.000 1.009 45 T CB 1.233 70.136 68.868 0.057 0.000 0.983 45 T HN 1.289 nan 8.240 nan 0.000 0.455 46 A N 1.493 124.344 122.820 0.052 0.000 2.696 46 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 46 A C -1.907 175.705 177.584 0.045 0.000 1.043 46 A CA -0.574 51.546 52.037 0.139 0.000 0.574 46 A CB 0.443 19.616 19.000 0.288 0.000 1.509 46 A HN 1.538 nan 8.150 nan 0.000 0.670 47 V N -2.098 117.863 119.914 0.079 0.000 2.766 47 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 47 V C -0.597 175.509 176.094 0.020 0.000 1.237 47 V CA -0.768 61.536 62.300 0.007 0.000 0.934 47 V CB 0.477 32.298 31.823 -0.003 0.000 1.068 47 V HN 0.990 nan 8.190 nan 0.000 0.451 48 Q N 1.888 121.664 119.800 -0.041 0.000 2.614 48 Q HA 0.400 4.740 4.340 -0.000 0.000 0.244 48 Q C -0.009 175.972 176.000 -0.032 0.000 1.097 48 Q CA 0.300 56.086 55.803 -0.027 0.000 0.986 48 Q CB 1.224 29.922 28.738 -0.067 0.000 1.308 48 Q HN 0.764 nan 8.270 nan 0.000 0.546 49 L N -0.722 120.504 121.223 0.004 0.000 2.966 49 L HA 0.235 4.575 4.340 -0.000 0.000 0.262 49 L C 0.115 177.006 176.870 0.035 0.000 1.068 49 L CA 1.024 55.879 54.840 0.025 0.000 1.004 49 L CB 0.660 42.771 42.059 0.087 0.000 1.629 49 L HN 0.912 nan 8.230 nan 0.000 0.542 50 G N 0.045 108.879 108.800 0.057 0.000 3.255 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.673 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.673 50 G C -0.324 174.652 174.900 0.128 0.000 0.995 50 G CA 0.431 45.575 45.100 0.073 0.000 0.988 50 G HN 0.149 nan 8.290 nan 0.000 0.540 51 F N 2.783 122.735 119.950 0.003 0.000 2.418 51 F HA 0.671 5.198 4.527 -0.000 0.000 0.185 51 F C 1.165 176.969 175.800 0.007 0.000 1.209 51 F CA -0.418 57.586 58.000 0.007 0.000 1.116 51 F CB -0.201 38.803 39.000 0.007 0.000 1.557 51 F HN 0.475 nan 8.300 nan 0.000 0.524 52 L N 3.221 124.512 121.223 0.113 0.000 2.578 52 L HA 0.064 4.404 4.340 -0.000 0.000 0.279 52 L C -1.730 175.136 176.870 -0.007 0.000 1.227 52 L CA -0.961 53.867 54.840 -0.020 0.000 0.900 52 L CB -0.733 41.433 42.059 0.178 0.000 1.144 52 L HN 0.248 nan 8.230 nan 0.000 0.496 53 P HA -0.169 nan 4.420 nan 0.000 0.208 53 P C -0.118 177.184 177.300 0.004 0.000 1.200 53 P CA 0.664 63.748 63.100 -0.026 0.000 0.924 53 P CB 0.023 31.699 31.700 -0.040 0.000 0.774 54 Q N -1.157 118.645 119.800 0.003 0.000 0.839 54 Q HA -0.260 4.080 4.340 -0.000 0.000 0.421 54 Q C -0.073 175.936 176.000 0.015 0.000 1.054 54 Q CA 1.274 57.085 55.803 0.013 0.000 0.377 54 Q CB -2.528 26.226 28.738 0.026 0.000 5.397 54 Q HN 0.452 nan 8.270 nan 0.000 0.430 55 N N -0.215 118.495 118.700 0.017 0.000 2.520 55 N HA -0.084 4.656 4.740 -0.000 0.000 0.277 55 N C -2.476 173.042 175.510 0.013 0.000 1.292 55 N CA 0.768 53.828 53.050 0.017 0.000 0.634 55 N CB -0.470 38.028 38.487 0.019 0.000 0.903 55 N HN 0.465 nan 8.380 nan 0.000 0.537 56 P HA -0.008 nan 4.420 nan 0.000 0.271 56 P C -0.757 176.549 177.300 0.010 0.000 1.535 56 P CA 0.574 63.680 63.100 0.010 0.000 0.820 56 P CB 0.193 31.898 31.700 0.009 0.000 1.606 57 K N 0.289 120.696 120.400 0.012 0.000 4.722 57 K HA -0.085 4.235 4.320 -0.000 0.000 0.810 57 K C 0.228 176.836 176.600 0.013 0.000 1.314 57 K CA 0.249 56.544 56.287 0.013 0.000 1.472 57 K CB -1.840 30.667 32.500 0.012 0.000 2.438 57 K HN 0.381 nan 8.250 nan 0.000 0.298 58 R N 0.252 120.761 120.500 0.014 0.000 2.539 58 R HA 0.124 4.464 4.340 -0.000 0.000 0.342 58 R C 1.676 177.986 176.300 0.016 0.000 0.941 58 R CA 0.131 56.240 56.100 0.014 0.000 1.146 58 R CB 0.575 30.884 30.300 0.014 0.000 1.541 58 R HN 0.144 nan 8.270 nan 0.000 0.525 59 V N 2.368 122.292 119.914 0.017 0.000 2.317 59 V HA -0.387 3.733 4.120 -0.000 0.000 0.251 59 V C 0.750 176.856 176.094 0.020 0.000 1.065 59 V CA 2.162 64.474 62.300 0.020 0.000 1.049 59 V CB -1.227 30.609 31.823 0.021 0.000 0.651 59 V HN 0.774 nan 8.190 nan 0.000 0.450 60 N N -1.231 117.480 118.700 0.017 0.000 4.307 60 N HA -0.296 4.444 4.740 -0.000 0.000 0.264 60 N C 0.136 175.657 175.510 0.018 0.000 0.892 60 N CA 1.207 54.266 53.050 0.016 0.000 0.997 60 N CB -0.786 37.709 38.487 0.014 0.000 0.808 60 N HN 0.193 nan 8.380 nan 0.000 0.600 61 R N 1.194 121.703 120.500 0.016 0.000 3.519 61 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 61 R C -1.079 175.234 176.300 0.021 0.000 0.909 61 R CA 0.255 56.364 56.100 0.016 0.000 1.155 61 R CB -1.718 28.590 30.300 0.013 0.000 0.779 61 R HN 0.709 nan 8.270 nan 0.000 0.448 62 P HA -0.364 nan 4.420 nan 0.000 0.268 62 P C 0.671 177.995 177.300 0.040 0.000 0.788 62 P CA 3.096 66.213 63.100 0.028 0.000 1.000 62 P CB -0.685 31.030 31.700 0.026 0.000 0.850 63 L N -4.658 116.589 121.223 0.039 0.000 5.840 63 L HA -0.339 4.001 4.340 -0.000 0.000 0.053 63 L C 0.339 177.248 176.870 0.066 0.000 2.327 63 L CA 2.048 56.916 54.840 0.046 0.000 1.715 63 L CB -1.782 40.303 42.059 0.043 0.000 2.706 63 L HN 0.337 nan 8.230 nan 0.000 0.957 64 K N -0.645 119.805 120.400 0.084 0.000 2.232 64 K HA 0.106 4.426 4.320 -0.000 0.000 0.175 64 K C 0.531 177.222 176.600 0.151 0.000 1.817 64 K CA 0.302 56.672 56.287 0.137 0.000 0.586 64 K CB -0.738 31.851 32.500 0.149 0.000 1.496 64 K HN 0.864 nan 8.250 nan 0.000 0.325 65 G N -0.192 108.681 108.800 0.123 0.000 2.498 65 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 65 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 65 G C 1.088 176.071 174.900 0.139 0.000 1.119 65 G CA 1.279 46.442 45.100 0.105 0.000 0.766 65 G HN 0.664 nan 8.290 nan 0.000 0.552 66 H N -0.041 119.072 119.070 0.072 0.000 2.444 66 H HA -0.163 4.393 4.556 -0.000 0.000 0.294 66 H C -0.029 175.341 175.328 0.070 0.000 1.125 66 H CA 0.477 56.563 56.048 0.063 0.000 1.230 66 H CB -0.451 29.360 29.762 0.081 0.000 1.361 66 H HN 0.248 nan 8.280 nan 0.000 0.508 67 F N 0.332 120.159 119.950 -0.204 0.000 2.350 67 F HA 0.436 4.963 4.527 -0.000 0.000 0.365 67 F C 0.920 176.653 175.800 -0.111 0.000 1.122 67 F CA -0.217 57.630 58.000 -0.255 0.000 1.139 67 F CB 0.538 39.425 39.000 -0.189 0.000 1.220 67 F HN 0.234 nan 8.300 nan 0.000 0.499 68 A N 5.126 127.864 122.820 -0.136 0.000 1.897 68 A HA -0.075 4.245 4.320 -0.000 0.000 0.203 68 A C 0.991 178.583 177.584 0.015 0.000 1.491 68 A CA 1.169 53.172 52.037 -0.057 0.000 1.578 68 A CB -0.890 18.044 19.000 -0.110 0.000 0.694 68 A HN 0.889 nan 8.150 nan 0.000 0.626 69 K N -2.108 118.345 120.400 0.087 0.000 2.612 69 K HA 0.218 4.538 4.320 -0.000 0.000 0.177 69 K C 1.254 177.904 176.600 0.084 0.000 1.333 69 K CA 0.447 56.787 56.287 0.089 0.000 1.120 69 K CB 0.033 32.607 32.500 0.123 0.000 1.121 69 K HN 0.281 nan 8.250 nan 0.000 0.556 70 A N 1.677 124.554 122.820 0.096 0.000 2.076 70 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 70 A C 1.352 178.961 177.584 0.040 0.000 1.160 70 A CA 1.280 53.359 52.037 0.070 0.000 0.653 70 A CB -0.978 18.072 19.000 0.083 0.000 0.801 70 A HN 0.405 nan 8.150 nan 0.000 0.455 71 G N -0.265 108.556 108.800 0.035 0.000 2.376 71 G HA2 0.061 4.021 3.960 -0.000 0.000 0.226 71 G HA3 0.061 4.021 3.960 -0.000 0.000 0.226 71 G C 0.272 175.181 174.900 0.015 0.000 0.268 71 G CA 0.230 45.342 45.100 0.020 0.000 1.066 71 G HN 1.415 nan 8.290 nan 0.000 0.474 72 V N 0.764 120.689 119.914 0.018 0.000 5.695 72 V HA -0.237 3.883 4.120 -0.000 0.000 0.267 72 V C 1.160 177.264 176.094 0.017 0.000 0.705 72 V CA 1.370 63.679 62.300 0.016 0.000 0.971 72 V CB -1.148 30.681 31.823 0.010 0.000 1.119 72 V HN 1.222 nan 8.190 nan 0.000 0.429 73 E N 6.403 126.617 120.200 0.024 0.000 3.142 73 E HA -0.068 4.282 4.350 -0.000 0.000 0.276 73 E C -1.527 175.087 176.600 0.022 0.000 0.887 73 E CA -0.134 56.281 56.400 0.025 0.000 0.975 73 E CB 0.383 30.101 29.700 0.030 0.000 0.937 73 E HN 0.626 nan 8.360 nan 0.000 0.516 74 P HA -0.029 nan 4.420 nan 0.000 0.279 74 P C 0.730 178.061 177.300 0.051 0.000 1.239 74 P CA -0.211 62.908 63.100 0.032 0.000 0.789 74 P CB 1.148 32.866 31.700 0.030 0.000 0.933 75 V N 1.411 121.362 119.914 0.061 0.000 2.511 75 V HA -0.188 3.932 4.120 -0.000 0.000 0.257 75 V C 0.853 176.986 176.094 0.065 0.000 1.088 75 V CA 1.626 63.963 62.300 0.062 0.000 1.098 75 V CB -1.661 30.204 31.823 0.071 0.000 0.674 75 V HN 0.582 nan 8.190 nan 0.000 0.470 76 R N -0.397 120.156 120.500 0.089 0.000 2.985 76 R HA 0.440 4.780 4.340 -0.000 0.000 0.259 76 R C 0.194 176.544 176.300 0.084 0.000 1.815 76 R CA -0.222 55.924 56.100 0.077 0.000 1.278 76 R CB 0.881 31.222 30.300 0.068 0.000 1.403 76 R HN 0.367 nan 8.270 nan 0.000 0.534 77 I N -0.457 120.147 120.570 0.057 0.000 3.291 77 I HA 0.024 4.194 4.170 -0.000 0.000 0.279 77 I C 0.898 177.041 176.117 0.042 0.000 1.294 77 I CA 0.143 61.471 61.300 0.047 0.000 1.428 77 I CB -0.557 37.457 38.000 0.023 0.000 1.070 77 I HN 0.406 nan 8.210 nan 0.000 0.478 78 L N 2.079 123.326 121.223 0.039 0.000 2.621 78 L HA -0.129 4.211 4.340 -0.000 0.000 0.313 78 L C 0.780 177.669 176.870 0.032 0.000 1.277 78 L CA 0.302 55.159 54.840 0.029 0.000 0.857 78 L CB 0.091 42.160 42.059 0.016 0.000 1.093 78 L HN 0.478 nan 8.230 nan 0.000 0.527 79 R N 1.567 122.085 120.500 0.029 0.000 1.150 79 R HA -0.196 4.144 4.340 -0.000 0.000 0.414 79 R C -0.678 175.654 176.300 0.053 0.000 1.364 79 R CA 1.573 57.694 56.100 0.036 0.000 1.412 79 R CB -0.216 30.096 30.300 0.020 0.000 3.826 79 R HN 0.840 nan 8.270 nan 0.000 0.481 80 E N 1.894 122.137 120.200 0.072 0.000 2.819 80 E HA 0.394 4.744 4.350 -0.000 0.000 0.241 80 E C 0.390 177.055 176.600 0.109 0.000 0.987 80 E CA -1.004 55.456 56.400 0.100 0.000 1.024 80 E CB 0.655 30.439 29.700 0.140 0.000 1.448 80 E HN 0.346 nan 8.360 nan 0.000 0.484 81 I N -0.542 120.123 120.570 0.157 0.000 4.456 81 I HA 0.147 4.317 4.170 -0.000 0.000 0.329 81 I C -0.013 176.191 176.117 0.145 0.000 1.313 81 I CA -0.021 61.361 61.300 0.136 0.000 1.205 81 I CB -0.043 38.051 38.000 0.158 0.000 1.179 81 I HN 0.493 nan 8.210 nan 0.000 0.419 82 R N 2.938 123.553 120.500 0.192 0.000 1.383 82 R HA -0.174 4.166 4.340 -0.000 0.000 0.410 82 R C -0.647 175.767 176.300 0.190 0.000 1.316 82 R CA 0.492 56.705 56.100 0.188 0.000 1.123 82 R CB -1.038 29.324 30.300 0.103 0.000 3.323 82 R HN 0.441 nan 8.270 nan 0.000 0.492 83 D N 0.647 121.165 120.400 0.197 0.000 2.708 83 D HA -0.275 4.365 4.640 -0.000 0.000 0.236 83 D C -0.191 176.243 176.300 0.223 0.000 1.146 83 D CA 1.852 55.950 54.000 0.164 0.000 0.662 83 D CB -1.133 39.743 40.800 0.126 0.000 1.059 83 D HN 0.400 nan 8.370 nan 0.000 0.428 84 F N 0.833 120.804 119.950 0.036 0.000 2.579 84 F HA 0.375 4.902 4.527 -0.000 0.000 0.325 84 F C -1.009 174.791 175.800 0.001 0.000 1.162 84 F CA -0.866 57.143 58.000 0.014 0.000 0.946 84 F CB 1.248 40.256 39.000 0.013 0.000 1.211 84 F HN -0.272 nan 8.300 nan 0.000 0.447 85 N N 7.974 126.338 118.700 -0.560 0.000 2.504 85 N HA 0.459 5.199 4.740 -0.000 0.000 0.280 85 N C -2.804 172.316 175.510 -0.650 0.000 1.052 85 N CA -1.000 51.725 53.050 -0.541 0.000 0.887 85 N CB 2.636 40.986 38.487 -0.228 0.000 1.323 85 N HN 0.457 nan 8.380 nan 0.000 0.509 86 P HA 0.352 nan 4.420 nan 0.000 0.348 86 P C -0.934 176.236 177.300 -0.216 0.000 1.239 86 P CA -0.332 62.499 63.100 -0.450 0.000 0.783 86 P CB 1.015 32.434 31.700 -0.468 0.000 1.515 87 E N -0.080 120.046 120.200 -0.125 0.000 1.842 87 E HA 0.243 4.593 4.350 -0.000 0.000 0.278 87 E C 0.686 177.252 176.600 -0.056 0.000 1.171 87 E CA -0.463 55.895 56.400 -0.070 0.000 1.127 87 E CB -1.345 28.331 29.700 -0.041 0.000 1.100 87 E HN 0.585 nan 8.360 nan 0.000 0.456 88 G N 3.236 111.998 108.800 -0.063 0.000 2.023 88 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 88 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 88 G C -0.402 174.516 174.900 0.030 0.000 0.590 88 G CA 0.767 45.856 45.100 -0.018 0.000 1.292 88 G HN 0.652 nan 8.290 nan 0.000 0.445 89 D N -0.719 119.685 120.400 0.008 0.000 2.540 89 D HA 0.276 4.916 4.640 -0.000 0.000 0.194 89 D C -0.121 176.184 176.300 0.008 0.000 1.291 89 D CA 0.383 54.398 54.000 0.025 0.000 1.158 89 D CB -0.371 40.443 40.800 0.024 0.000 1.474 89 D HN 0.323 nan 8.370 nan 0.000 0.578 90 T N -0.234 114.323 114.554 0.004 0.000 0.543 90 T HA -0.095 4.255 4.350 -0.000 0.000 0.774 90 T C -0.328 174.383 174.700 0.018 0.000 0.992 90 T CA 0.100 62.202 62.100 0.004 0.000 4.075 90 T CB -0.329 68.538 68.868 -0.002 0.000 2.302 90 T HN 0.229 nan 8.240 nan 0.000 0.398 91 V N 5.094 125.030 119.914 0.036 0.000 2.347 91 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 91 V C 1.288 177.404 176.094 0.037 0.000 1.021 91 V CA -0.285 62.053 62.300 0.063 0.000 0.847 91 V CB 1.596 33.495 31.823 0.126 0.000 0.990 91 V HN 1.146 nan 8.190 nan 0.000 0.444 92 T N 3.965 118.532 114.554 0.022 0.000 5.220 92 T HA 0.131 4.481 4.350 -0.000 0.000 0.259 92 T C 1.060 175.784 174.700 0.041 0.000 0.811 92 T CA 0.502 62.614 62.100 0.020 0.000 1.845 92 T CB 0.251 69.126 68.868 0.013 0.000 1.646 92 T HN 0.399 nan 8.240 nan 0.000 0.298 93 V N -0.106 119.835 119.914 0.045 0.000 3.363 93 V HA 0.145 4.265 4.120 -0.000 0.000 0.270 93 V C 1.577 177.721 176.094 0.084 0.000 1.667 93 V CA -0.103 62.259 62.300 0.103 0.000 1.034 93 V CB 0.076 31.969 31.823 0.118 0.000 0.857 93 V HN 0.540 nan 8.190 nan 0.000 0.410 94 E N 0.751 120.971 120.200 0.032 0.000 2.472 94 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 94 E C 1.713 178.298 176.600 -0.025 0.000 1.046 94 E CA 0.812 57.226 56.400 0.024 0.000 0.871 94 E CB -0.019 29.690 29.700 0.015 0.000 0.806 94 E HN 0.527 nan 8.360 nan 0.000 0.533 95 I N 0.225 120.723 120.570 -0.121 0.000 2.567 95 I HA -0.182 3.988 4.170 -0.000 0.000 0.257 95 I C 0.393 176.242 176.117 -0.447 0.000 1.184 95 I CA 1.107 62.211 61.300 -0.328 0.000 1.451 95 I CB -0.143 37.520 38.000 -0.562 0.000 1.089 95 I HN -0.066 nan 8.210 nan 0.000 0.441 96 F N 0.470 120.427 119.950 0.012 0.000 2.520 96 F HA 0.506 5.033 4.527 -0.000 0.000 0.322 96 F C 0.414 176.218 175.800 0.007 0.000 1.103 96 F CA -1.197 56.804 58.000 0.002 0.000 0.926 96 F CB 1.094 40.090 39.000 -0.008 0.000 1.154 96 F HN -0.307 nan 8.300 nan 0.000 0.453 97 K N 3.656 124.183 120.400 0.212 0.000 2.182 97 K HA 0.469 4.789 4.320 -0.000 0.000 0.262 97 K C -2.589 174.067 176.600 0.093 0.000 0.957 97 K CA -1.853 54.504 56.287 0.117 0.000 0.842 97 K CB 1.700 34.248 32.500 0.080 0.000 1.099 97 K HN 0.217 nan 8.250 nan 0.000 0.438 98 P HA -0.145 nan 4.420 nan 0.000 0.269 98 P C 0.691 178.008 177.300 0.028 0.000 1.205 98 P CA 1.107 64.228 63.100 0.035 0.000 0.780 98 P CB 0.389 32.107 31.700 0.029 0.000 0.858 99 G N -0.254 108.553 108.800 0.011 0.000 2.245 99 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 99 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 99 G C 0.192 175.097 174.900 0.008 0.000 0.985 99 G CA 0.020 45.125 45.100 0.008 0.000 0.625 99 G HN 0.575 nan 8.290 nan 0.000 0.536 100 E N -0.037 120.172 120.200 0.016 0.000 2.374 100 E HA 0.534 4.884 4.350 -0.000 0.000 0.260 100 E C 0.374 176.961 176.600 -0.021 0.000 1.101 100 E CA -0.545 55.868 56.400 0.022 0.000 0.907 100 E CB 0.576 30.323 29.700 0.078 0.000 1.014 100 E HN 0.150 nan 8.360 nan 0.000 0.427 101 R N 0.828 121.319 120.500 -0.015 0.000 2.346 101 R HA 0.322 4.662 4.340 -0.000 0.000 0.311 101 R C -0.953 175.305 176.300 -0.069 0.000 0.983 101 R CA -0.478 55.596 56.100 -0.043 0.000 0.880 101 R CB 1.147 31.435 30.300 -0.021 0.000 1.100 101 R HN 0.362 nan 8.270 nan 0.000 0.453 102 V N -0.906 118.935 119.914 -0.120 0.000 3.102 102 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 102 V C -1.163 174.864 176.094 -0.111 0.000 1.135 102 V CA -1.004 61.202 62.300 -0.156 0.000 1.022 102 V CB 2.722 34.346 31.823 -0.333 0.000 1.056 102 V HN 0.583 nan 8.190 nan 0.000 0.436 103 D N 1.516 121.860 120.400 -0.094 0.000 2.425 103 D HA 0.621 5.261 4.640 -0.000 0.000 0.240 103 D C -0.546 175.706 176.300 -0.081 0.000 1.080 103 D CA -0.073 53.885 54.000 -0.069 0.000 0.836 103 D CB 1.841 42.616 40.800 -0.042 0.000 1.125 103 D HN 0.558 nan 8.370 nan 0.000 0.525 104 V N 2.231 122.096 119.914 -0.083 0.000 2.427 104 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 104 V C 0.413 176.468 176.094 -0.066 0.000 1.034 104 V CA -0.324 61.925 62.300 -0.084 0.000 0.893 104 V CB 1.827 33.593 31.823 -0.094 0.000 0.982 104 V HN 0.495 nan 8.190 nan 0.000 0.452 105 T N 3.873 118.390 114.554 -0.063 0.000 2.779 105 T HA 0.748 5.098 4.350 -0.000 0.000 0.280 105 T C 0.310 174.971 174.700 -0.064 0.000 0.987 105 T CA -0.208 61.859 62.100 -0.055 0.000 0.966 105 T CB 1.534 70.375 68.868 -0.045 0.000 0.933 105 T HN 1.025 nan 8.240 nan 0.000 0.442 106 G N 0.919 109.682 108.800 -0.061 0.000 2.788 106 G HA2 0.597 4.557 3.960 -0.000 0.000 0.293 106 G HA3 0.597 4.557 3.960 -0.000 0.000 0.293 106 G C -1.214 173.648 174.900 -0.063 0.000 1.392 106 G CA -0.589 44.470 45.100 -0.068 0.000 0.810 106 G HN 0.509 nan 8.290 nan 0.000 0.508 107 T N 1.482 115.996 114.554 -0.066 0.000 2.874 107 T HA 0.508 4.858 4.350 -0.000 0.000 0.321 107 T C 0.701 175.356 174.700 -0.075 0.000 1.075 107 T CA -0.179 61.883 62.100 -0.064 0.000 0.966 107 T CB 0.303 69.137 68.868 -0.057 0.000 1.001 107 T HN 0.942 nan 8.240 nan 0.000 0.476 108 S N 4.194 119.841 115.700 -0.087 0.000 2.550 108 S HA 0.095 4.565 4.470 -0.000 0.000 0.285 108 S C 0.281 174.802 174.600 -0.132 0.000 1.326 108 S CA -0.409 57.718 58.200 -0.121 0.000 1.037 108 S CB 0.306 63.409 63.200 -0.163 0.000 0.838 108 S HN 0.548 nan 8.310 nan 0.000 0.519 109 K N 1.198 121.508 120.400 -0.149 0.000 2.382 109 K HA 0.213 4.533 4.320 -0.000 0.000 0.275 109 K C 0.773 177.262 176.600 -0.184 0.000 1.009 109 K CA 0.289 56.493 56.287 -0.139 0.000 0.970 109 K CB 0.204 32.631 32.500 -0.122 0.000 0.934 109 K HN 0.818 nan 8.250 nan 0.000 0.479 110 G N 2.262 110.980 108.800 -0.137 0.000 2.396 110 G HA2 0.023 3.983 3.960 -0.000 0.000 0.292 110 G HA3 0.023 3.983 3.960 -0.000 0.000 0.292 110 G C 0.355 175.137 174.900 -0.198 0.000 1.106 110 G CA -0.378 44.625 45.100 -0.162 0.000 1.055 110 G HN 0.565 nan 8.290 nan 0.000 0.424 111 R N 2.309 122.643 120.500 -0.276 0.000 2.356 111 R HA 0.236 4.576 4.340 -0.000 0.000 0.234 111 R C 1.813 178.018 176.300 -0.158 0.000 0.929 111 R CA 0.500 56.486 56.100 -0.190 0.000 1.084 111 R CB 0.066 30.262 30.300 -0.174 0.000 1.105 111 R HN 0.861 nan 8.270 nan 0.000 0.515 112 G N 1.657 110.290 108.800 -0.280 0.000 2.578 112 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.275 112 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.275 112 G C -0.266 174.533 174.900 -0.168 0.000 1.271 112 G CA -0.153 44.805 45.100 -0.237 0.000 0.941 112 G HN 0.414 nan 8.290 nan 0.000 0.564 113 F N 2.639 122.507 119.950 -0.138 0.000 2.494 113 F HA 0.530 5.057 4.527 -0.000 0.000 0.351 113 F C 1.000 176.766 175.800 -0.057 0.000 1.205 113 F CA -0.129 57.831 58.000 -0.065 0.000 1.125 113 F CB -0.323 38.660 39.000 -0.028 0.000 1.268 113 F HN 0.768 nan 8.300 nan 0.000 0.593 114 A N 4.537 127.524 122.820 0.278 0.000 2.302 114 A HA 0.642 4.962 4.320 -0.000 0.000 0.285 114 A C 0.350 178.035 177.584 0.168 0.000 1.105 114 A CA -0.011 52.128 52.037 0.169 0.000 0.816 114 A CB 0.539 19.598 19.000 0.099 0.000 1.067 114 A HN 0.829 nan 8.150 nan 0.000 0.489 115 G N -0.654 108.174 108.800 0.045 0.000 2.502 115 G HA2 0.479 4.439 3.960 -0.000 0.000 0.305 115 G HA3 0.479 4.439 3.960 -0.000 0.000 0.305 115 G C -0.045 174.793 174.900 -0.105 0.000 1.190 115 G CA -0.342 44.756 45.100 -0.003 0.000 0.933 115 G HN 1.122 nan 8.290 nan 0.000 0.503 116 V N 2.679 122.518 119.914 -0.125 0.000 2.843 116 V HA 0.375 4.495 4.120 -0.000 0.000 0.305 116 V C 0.768 176.783 176.094 -0.132 0.000 1.065 116 V CA 0.871 63.023 62.300 -0.246 0.000 1.116 116 V CB 0.629 32.187 31.823 -0.442 0.000 0.968 116 V HN 1.477 nan 8.190 nan 0.000 0.487 117 M N 5.943 125.503 119.600 -0.066 0.000 3.754 117 M HA -0.132 4.348 4.480 -0.000 0.000 0.163 117 M C -0.178 176.099 176.300 -0.039 0.000 1.468 117 M CA 1.617 56.952 55.300 0.059 0.000 1.003 117 M CB -1.144 31.533 32.600 0.128 0.000 1.321 117 M HN 0.959 nan 8.290 nan 0.000 0.439 118 K N 0.624 120.951 120.400 -0.122 0.000 7.069 118 K HA -0.041 4.279 4.320 -0.000 0.000 0.273 118 K C 0.935 177.247 176.600 -0.479 0.000 1.518 118 K CA 0.620 56.809 56.287 -0.163 0.000 1.274 118 K CB -0.770 31.663 32.500 -0.113 0.000 0.824 118 K HN 0.593 nan 8.250 nan 0.000 0.420 119 R N 0.529 120.604 120.500 -0.708 0.000 2.113 119 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 119 R C 1.775 177.253 176.300 -1.369 0.000 1.129 119 R CA 2.592 57.842 56.100 -1.417 0.000 0.915 119 R CB -0.701 28.907 30.300 -1.153 0.000 0.837 119 R HN 0.459 nan 8.270 nan 0.000 0.430 120 W N -0.051 121.058 121.300 -0.320 0.000 3.239 120 W HA 0.244 4.904 4.660 -0.000 0.000 0.348 120 W C -0.017 176.552 176.519 0.083 0.000 1.183 120 W CA -0.290 56.986 57.345 -0.115 0.000 1.819 120 W CB -0.228 29.165 29.460 -0.111 0.000 1.091 120 W HN 0.376 nan 8.180 nan 0.000 0.629 121 N N -1.042 117.746 118.700 0.146 0.000 2.776 121 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 121 N C -0.201 175.503 175.510 0.323 0.000 1.112 121 N CA -0.015 53.144 53.050 0.181 0.000 0.733 121 N CB -1.808 36.766 38.487 0.144 0.000 1.097 121 N HN -0.048 nan 8.380 nan 0.000 0.558 122 F N 0.770 120.782 119.950 0.102 0.000 2.586 122 F HA 0.160 4.687 4.527 -0.000 0.000 0.335 122 F C 1.911 177.750 175.800 0.065 0.000 1.210 122 F CA 0.322 58.377 58.000 0.091 0.000 1.359 122 F CB 0.236 39.296 39.000 0.100 0.000 1.142 122 F HN 0.154 nan 8.300 nan 0.000 0.606 123 A N 1.670 124.585 122.820 0.158 0.000 2.169 123 A HA 0.398 4.718 4.320 -0.000 0.000 0.212 123 A C 1.324 178.983 177.584 0.125 0.000 1.153 123 A CA 0.719 52.815 52.037 0.099 0.000 0.756 123 A CB -1.262 17.753 19.000 0.026 0.000 0.813 123 A HN 1.388 nan 8.150 nan 0.000 0.471 124 G N -1.626 107.282 108.800 0.180 0.000 2.806 124 G HA2 0.200 4.160 3.960 -0.000 0.000 0.236 124 G HA3 0.200 4.160 3.960 -0.000 0.000 0.236 124 G C 0.442 175.424 174.900 0.136 0.000 1.387 124 G CA -0.221 44.982 45.100 0.173 0.000 0.884 124 G HN 1.380 nan 8.290 nan 0.000 0.560 125 G N -0.688 108.201 108.800 0.147 0.000 2.521 125 G HA2 0.758 4.718 3.960 -0.000 0.000 0.323 125 G HA3 0.758 4.718 3.960 -0.000 0.000 0.323 125 G C -2.476 172.517 174.900 0.156 0.000 1.211 125 G CA -0.683 44.497 45.100 0.133 0.000 0.979 125 G HN 0.691 nan 8.290 nan 0.000 0.490 126 P HA 0.185 nan 4.420 nan 0.000 0.268 126 P C -0.347 177.062 177.300 0.182 0.000 1.205 126 P CA -0.061 63.132 63.100 0.155 0.000 0.771 126 P CB 0.944 32.745 31.700 0.167 0.000 0.858 127 D N -0.287 120.148 120.400 0.058 0.000 2.349 127 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 127 D C 0.948 177.164 176.300 -0.141 0.000 1.029 127 D CA 0.588 54.519 54.000 -0.115 0.000 0.879 127 D CB 0.228 40.956 40.800 -0.120 0.000 0.906 127 D HN 0.397 nan 8.370 nan 0.000 0.528 128 S N -2.660 113.033 115.700 -0.012 0.000 3.725 128 S HA 0.211 4.681 4.470 -0.000 0.000 0.307 128 S C 0.326 174.953 174.600 0.046 0.000 1.149 128 S CA -0.508 57.663 58.200 -0.049 0.000 1.207 128 S CB 1.351 64.425 63.200 -0.211 0.000 1.611 128 S HN 0.021 nan 8.310 nan 0.000 0.592 129 H N 0.244 119.337 119.070 0.038 0.000 1.452 129 H HA -0.235 4.321 4.556 -0.000 0.000 0.090 129 H C 1.681 177.036 175.328 0.046 0.000 0.942 129 H CA 2.144 58.213 56.048 0.034 0.000 1.901 129 H CB -1.911 27.868 29.762 0.029 0.000 2.257 129 H HN 0.976 nan 8.280 nan 0.000 0.961 130 G N 1.237 110.167 108.800 0.216 0.000 2.736 130 G HA2 0.181 4.141 3.960 -0.000 0.000 0.214 130 G HA3 0.181 4.141 3.960 -0.000 0.000 0.214 130 G C 0.717 175.698 174.900 0.134 0.000 1.327 130 G CA 2.749 47.925 45.100 0.127 0.000 0.818 130 G HN 1.684 nan 8.290 nan 0.000 0.611 131 A N -1.877 121.035 122.820 0.153 0.000 6.365 131 A HA 0.095 4.415 4.320 -0.000 0.000 0.240 131 A C 0.498 178.152 177.584 0.117 0.000 2.238 131 A CA 1.841 53.987 52.037 0.181 0.000 0.699 131 A CB -1.288 17.934 19.000 0.370 0.000 0.959 131 A HN 2.672 nan 8.150 nan 0.000 0.362 132 H N -0.779 118.203 119.070 -0.147 0.000 4.474 132 H HA 0.081 4.637 4.556 -0.000 0.000 0.517 132 H C 0.158 175.296 175.328 -0.317 0.000 1.604 132 H CA 1.344 57.289 56.048 -0.171 0.000 1.594 132 H CB -1.738 27.967 29.762 -0.095 0.000 2.443 132 H HN 1.522 nan 8.280 nan 0.000 0.565 133 K N 1.057 121.056 120.400 -0.668 0.000 3.150 133 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 133 K C 0.248 176.418 176.600 -0.717 0.000 1.028 133 K CA 1.386 57.281 56.287 -0.652 0.000 0.753 133 K CB -2.005 30.146 32.500 -0.582 0.000 1.288 133 K HN 0.423 nan 8.250 nan 0.000 0.473 134 I N -5.521 114.635 120.570 -0.689 0.000 4.453 134 I HA 0.145 4.315 4.170 -0.000 0.000 0.342 134 I C 1.359 177.400 176.117 -0.127 0.000 1.341 134 I CA -0.319 60.702 61.300 -0.465 0.000 1.217 134 I CB -0.154 37.679 38.000 -0.278 0.000 1.545 134 I HN 0.040 nan 8.210 nan 0.000 0.557 135 H N 2.593 121.664 119.070 0.003 0.000 2.437 135 H HA -0.039 4.517 4.556 -0.000 0.000 0.296 135 H C 1.061 176.445 175.328 0.093 0.000 1.121 135 H CA 1.734 57.810 56.048 0.046 0.000 1.255 135 H CB -0.150 29.628 29.762 0.027 0.000 1.366 135 H HN 0.517 nan 8.280 nan 0.000 0.512 136 R N -0.219 120.427 120.500 0.244 0.000 2.572 136 R HA 0.156 4.496 4.340 -0.000 0.000 0.370 136 R C -0.012 176.420 176.300 0.221 0.000 1.005 136 R CA -0.149 56.074 56.100 0.205 0.000 1.146 136 R CB 0.890 31.278 30.300 0.147 0.000 1.390 136 R HN 0.381 nan 8.270 nan 0.000 0.553 137 H N 1.448 120.551 119.070 0.056 0.000 2.597 137 H HA 0.090 4.646 4.556 -0.000 0.000 0.370 137 H C -1.355 174.052 175.328 0.132 0.000 1.281 137 H CA -1.564 54.520 56.048 0.061 0.000 1.422 137 H CB 1.287 31.061 29.762 0.020 0.000 1.524 137 H HN -0.058 nan 8.280 nan 0.000 0.607 138 P HA 0.068 nan 4.420 nan 0.000 0.249 138 P C 0.749 178.214 177.300 0.275 0.000 1.229 138 P CA 0.920 64.225 63.100 0.342 0.000 0.788 138 P CB 0.773 32.611 31.700 0.229 0.000 1.072 139 G N 0.686 109.602 108.800 0.193 0.000 2.525 139 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 139 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 139 G C -0.170 174.785 174.900 0.091 0.000 1.238 139 G CA -0.042 45.127 45.100 0.115 0.000 0.926 139 G HN 0.496 nan 8.290 nan 0.000 0.574 140 S N -0.450 115.281 115.700 0.050 0.000 2.614 140 S HA 0.570 5.040 4.470 -0.000 0.000 0.265 140 S C 1.411 176.026 174.600 0.025 0.000 1.303 140 S CA 0.365 58.581 58.200 0.028 0.000 1.000 140 S CB 0.441 63.643 63.200 0.003 0.000 0.935 140 S HN 1.691 nan 8.310 nan 0.000 0.551 141 I N -0.197 120.369 120.570 -0.006 0.000 3.813 141 I HA 0.627 4.797 4.170 -0.000 0.000 0.323 141 I C 0.377 176.423 176.117 -0.119 0.000 1.536 141 I CA -0.506 60.772 61.300 -0.037 0.000 1.083 141 I CB -0.076 37.909 38.000 -0.025 0.000 1.265 141 I HN 0.691 nan 8.210 nan 0.000 0.507 142 G N 0.964 109.698 108.800 -0.111 0.000 2.450 142 G HA2 0.337 4.297 3.960 -0.000 0.000 0.273 142 G HA3 0.337 4.297 3.960 -0.000 0.000 0.273 142 G C -1.497 173.346 174.900 -0.094 0.000 1.221 142 G CA -0.255 44.745 45.100 -0.166 0.000 0.900 142 G HN 0.298 nan 8.290 nan 0.000 0.483 143 N N -1.702 116.950 118.700 -0.081 0.000 2.241 143 N HA 0.520 5.260 4.740 -0.000 0.000 0.124 143 N C 0.781 176.274 175.510 -0.029 0.000 1.667 143 N CA -0.816 52.212 53.050 -0.037 0.000 1.183 143 N CB 0.910 39.387 38.487 -0.016 0.000 1.254 143 N HN 0.274 nan 8.380 nan 0.000 0.290 144 R N 0.659 121.148 120.500 -0.018 0.000 2.642 144 R HA 0.371 4.711 4.340 -0.000 0.000 0.103 144 R C 1.102 177.395 176.300 -0.012 0.000 1.144 144 R CA -0.360 55.731 56.100 -0.014 0.000 0.955 144 R CB -0.473 29.823 30.300 -0.007 0.000 0.817 144 R HN 0.082 nan 8.270 nan 0.000 0.381 145 K N 0.953 121.350 120.400 -0.005 0.000 2.057 145 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 145 K C 0.503 177.104 176.600 0.001 0.000 1.050 145 K CA 1.460 57.745 56.287 -0.003 0.000 0.935 145 K CB -0.132 32.368 32.500 -0.000 0.000 0.715 145 K HN 0.486 nan 8.250 nan 0.000 0.439 146 T N -0.851 113.706 114.554 0.006 0.000 2.779 146 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 146 T C -1.642 173.071 174.700 0.020 0.000 0.987 146 T CA -1.850 60.259 62.100 0.015 0.000 0.966 146 T CB 1.991 70.870 68.868 0.018 0.000 0.933 146 T HN -0.101 nan 8.240 nan 0.000 0.442 147 P HA 0.144 nan 4.420 nan 0.000 0.218 147 P C 1.184 178.491 177.300 0.011 0.000 1.152 147 P CA 1.400 64.523 63.100 0.038 0.000 0.826 147 P CB -0.332 31.417 31.700 0.082 0.000 0.790 148 G N 0.869 109.661 108.800 -0.013 0.000 2.130 148 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 148 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 148 G C 0.150 175.033 174.900 -0.029 0.000 0.999 148 G CA 0.190 45.279 45.100 -0.018 0.000 0.686 148 G HN 0.746 nan 8.290 nan 0.000 0.515 149 R N -2.308 118.161 120.500 -0.052 0.000 2.902 149 R HA 0.785 5.125 4.340 -0.000 0.000 0.264 149 R C -1.438 174.772 176.300 -0.150 0.000 1.059 149 R CA -0.797 55.265 56.100 -0.064 0.000 0.935 149 R CB 1.049 31.337 30.300 -0.020 0.000 1.325 149 R HN 0.393 nan 8.270 nan 0.000 0.438 150 V N 1.557 121.386 119.914 -0.141 0.000 2.495 150 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 150 V C -0.817 175.198 176.094 -0.132 0.000 1.031 150 V CA -0.940 61.215 62.300 -0.242 0.000 0.871 150 V CB 1.198 32.935 31.823 -0.143 0.000 0.988 150 V HN 0.492 nan 8.190 nan 0.000 0.432 151 Y N 2.334 122.622 120.300 -0.021 0.000 2.788 151 Y HA -0.006 4.544 4.550 -0.000 0.000 0.341 151 Y C 1.487 177.368 175.900 -0.032 0.000 1.258 151 Y CA -0.183 57.901 58.100 -0.027 0.000 1.503 151 Y CB 0.085 38.524 38.460 -0.035 0.000 1.325 151 Y HN 0.638 nan 8.280 nan 0.000 0.614 152 K N 1.823 122.311 120.400 0.146 0.000 2.097 152 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 152 K C 2.074 178.696 176.600 0.037 0.000 1.049 152 K CA 1.543 57.867 56.287 0.063 0.000 0.933 152 K CB -0.503 32.022 32.500 0.041 0.000 0.717 152 K HN 0.951 nan 8.250 nan 0.000 0.442 153 G N 0.247 109.071 108.800 0.040 0.000 2.430 153 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 153 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 153 G C -0.071 174.795 174.900 -0.058 0.000 1.146 153 G CA -0.235 44.857 45.100 -0.013 0.000 0.793 153 G HN 0.124 nan 8.290 nan 0.000 0.537 154 K N 1.110 121.502 120.400 -0.013 0.000 2.433 154 K HA -0.152 4.168 4.320 -0.000 0.000 0.247 154 K C 0.086 176.568 176.600 -0.196 0.000 1.047 154 K CA 0.914 57.163 56.287 -0.063 0.000 1.122 154 K CB 0.109 32.587 32.500 -0.036 0.000 0.719 154 K HN 0.370 nan 8.250 nan 0.000 0.443 155 K N 4.395 124.604 120.400 -0.317 0.000 2.201 155 K HA 0.395 4.715 4.320 -0.000 0.000 0.278 155 K C 0.438 176.826 176.600 -0.352 0.000 1.027 155 K CA -0.150 55.727 56.287 -0.684 0.000 0.909 155 K CB 0.857 32.614 32.500 -1.239 0.000 1.062 155 K HN 0.441 nan 8.250 nan 0.000 0.465 156 M N 0.646 120.161 119.600 -0.142 0.000 3.385 156 M HA 0.412 4.892 4.480 -0.000 0.000 0.286 156 M C -0.826 175.544 176.300 0.118 0.000 1.381 156 M CA -1.026 54.252 55.300 -0.037 0.000 0.813 156 M CB 1.380 33.977 32.600 -0.005 0.000 1.731 156 M HN 0.633 nan 8.290 nan 0.000 0.460 157 A N 0.052 122.923 122.820 0.084 0.000 2.280 157 A HA 0.905 5.225 4.320 -0.000 0.000 0.268 157 A C 0.254 177.871 177.584 0.055 0.000 1.111 157 A CA 0.442 52.571 52.037 0.153 0.000 0.814 157 A CB 0.152 19.347 19.000 0.324 0.000 1.093 157 A HN 1.152 nan 8.150 nan 0.000 0.498 158 G N -1.656 107.047 108.800 -0.162 0.000 2.369 158 G HA2 0.317 4.277 3.960 -0.000 0.000 0.293 158 G HA3 0.317 4.277 3.960 -0.000 0.000 0.293 158 G C -0.788 173.847 174.900 -0.442 0.000 1.301 158 G CA -0.413 44.245 45.100 -0.737 0.000 0.913 158 G HN 1.192 nan 8.290 nan 0.000 0.540 159 H N -0.225 118.580 119.070 -0.441 0.000 3.001 159 H HA 0.340 4.896 4.556 -0.000 0.000 0.334 159 H C -1.090 174.222 175.328 -0.025 0.000 1.034 159 H CA 1.218 57.159 56.048 -0.178 0.000 1.420 159 H CB 0.397 30.072 29.762 -0.145 0.000 1.405 159 H HN 0.615 nan 8.280 nan 0.000 0.593 160 Y N 3.914 124.098 120.300 -0.193 0.000 2.433 160 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 160 Y C 0.066 175.888 175.900 -0.130 0.000 1.026 160 Y CA 0.281 58.299 58.100 -0.137 0.000 1.037 160 Y CB 1.080 39.406 38.460 -0.223 0.000 1.245 160 Y HN 1.033 nan 8.280 nan 0.000 0.443 161 G N 2.665 111.195 108.800 -0.450 0.000 2.725 161 G HA2 0.235 4.195 3.960 -0.000 0.000 0.220 161 G HA3 0.235 4.195 3.960 -0.000 0.000 0.220 161 G C 0.260 175.098 174.900 -0.104 0.000 1.357 161 G CA 0.016 44.819 45.100 -0.494 0.000 0.866 161 G HN 2.225 nan 8.290 nan 0.000 0.548 162 A N -1.262 121.498 122.820 -0.100 0.000 2.822 162 A HA 0.185 4.505 4.320 -0.000 0.000 0.287 162 A C 0.466 178.055 177.584 0.010 0.000 1.479 162 A CA 3.218 55.259 52.037 0.006 0.000 0.779 162 A CB -2.014 17.070 19.000 0.139 0.000 1.022 162 A HN 2.431 nan 8.150 nan 0.000 0.532 163 E N -1.554 118.626 120.200 -0.033 0.000 2.416 163 E HA 0.672 5.022 4.350 -0.000 0.000 0.273 163 E C -0.156 176.420 176.600 -0.041 0.000 0.935 163 E CA -0.942 55.438 56.400 -0.034 0.000 0.784 163 E CB 0.511 30.197 29.700 -0.022 0.000 1.301 163 E HN 0.500 nan 8.360 nan 0.000 0.454 164 R N 0.940 121.419 120.500 -0.035 0.000 2.480 164 R HA 0.274 4.614 4.340 -0.000 0.000 0.303 164 R C -1.089 175.193 176.300 -0.030 0.000 0.985 164 R CA 0.114 56.194 56.100 -0.034 0.000 1.051 164 R CB 0.028 30.311 30.300 -0.029 0.000 0.935 164 R HN 0.421 nan 8.270 nan 0.000 0.410 165 V N 3.970 123.862 119.914 -0.037 0.000 2.760 165 V HA 0.351 4.471 4.120 -0.000 0.000 0.309 165 V C -0.661 175.413 176.094 -0.034 0.000 1.077 165 V CA -0.797 61.484 62.300 -0.032 0.000 0.910 165 V CB 2.611 34.410 31.823 -0.039 0.000 1.008 165 V HN 0.909 nan 8.190 nan 0.000 0.424 166 T N 2.809 117.347 114.554 -0.027 0.000 2.786 166 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 166 T C -0.596 174.088 174.700 -0.028 0.000 0.992 166 T CA -0.479 61.603 62.100 -0.030 0.000 0.954 166 T CB 1.713 70.567 68.868 -0.024 0.000 0.934 166 T HN 0.548 nan 8.240 nan 0.000 0.440 167 V N 5.598 125.490 119.914 -0.037 0.000 2.427 167 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 167 V C -0.335 175.736 176.094 -0.039 0.000 1.034 167 V CA -0.789 61.490 62.300 -0.035 0.000 0.893 167 V CB 1.013 32.811 31.823 -0.041 0.000 0.982 167 V HN 0.898 nan 8.190 nan 0.000 0.452 168 M N 4.189 123.771 119.600 -0.031 0.000 2.705 168 M HA 0.426 4.906 4.480 -0.000 0.000 0.272 168 M C 0.974 177.252 176.300 -0.037 0.000 1.172 168 M CA -0.616 54.664 55.300 -0.033 0.000 0.901 168 M CB 0.338 32.925 32.600 -0.021 0.000 1.516 168 M HN 0.774 nan 8.290 nan 0.000 0.530 169 N N 0.811 119.490 118.700 -0.034 0.000 2.675 169 N HA -0.192 4.548 4.740 -0.000 0.000 0.252 169 N C -1.199 174.285 175.510 -0.043 0.000 1.008 169 N CA 0.296 53.326 53.050 -0.034 0.000 0.779 169 N CB -0.933 37.541 38.487 -0.021 0.000 0.954 169 N HN 0.439 nan 8.380 nan 0.000 0.541 170 L N 0.207 121.394 121.223 -0.061 0.000 2.426 170 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 170 L C 0.978 177.800 176.870 -0.079 0.000 1.169 170 L CA 0.103 54.902 54.840 -0.070 0.000 0.836 170 L CB 0.638 42.646 42.059 -0.085 0.000 1.112 170 L HN 0.272 nan 8.230 nan 0.000 0.465 171 E N 2.391 122.550 120.200 -0.068 0.000 2.216 171 E HA 0.221 4.571 4.350 -0.000 0.000 0.279 171 E C -1.226 175.326 176.600 -0.079 0.000 0.997 171 E CA -0.780 55.581 56.400 -0.065 0.000 0.817 171 E CB 1.608 31.283 29.700 -0.042 0.000 1.096 171 E HN 0.292 nan 8.360 nan 0.000 0.393 172 V N 5.951 125.813 119.914 -0.087 0.000 2.387 172 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 172 V C 1.316 177.383 176.094 -0.045 0.000 1.054 172 V CA -0.132 62.114 62.300 -0.090 0.000 0.967 172 V CB 0.766 32.528 31.823 -0.102 0.000 1.036 172 V HN 0.636 nan 8.190 nan 0.000 0.481 173 V N 2.979 122.868 119.914 -0.043 0.000 2.453 173 V HA 0.017 4.137 4.120 -0.000 0.000 0.247 173 V C 0.716 176.804 176.094 -0.009 0.000 1.048 173 V CA 1.740 64.025 62.300 -0.025 0.000 1.049 173 V CB -0.193 31.612 31.823 -0.031 0.000 0.672 173 V HN 1.015 nan 8.190 nan 0.000 0.457 174 D N -2.264 118.130 120.400 -0.008 0.000 2.671 174 D HA 0.419 5.059 4.640 -0.000 0.000 0.273 174 D C -1.733 174.576 176.300 0.015 0.000 1.264 174 D CA 0.090 54.095 54.000 0.008 0.000 0.788 174 D CB 2.428 43.233 40.800 0.009 0.000 1.324 174 D HN -0.008 nan 8.370 nan 0.000 0.424 175 V N 0.718 120.650 119.914 0.030 0.000 2.697 175 V HA 0.589 4.709 4.120 -0.000 0.000 0.300 175 V C -1.620 174.499 176.094 0.041 0.000 1.115 175 V CA -0.661 61.666 62.300 0.044 0.000 0.912 175 V CB 1.363 33.230 31.823 0.073 0.000 1.024 175 V HN 0.451 nan 8.190 nan 0.000 0.431 176 I N 9.900 130.493 120.570 0.038 0.000 2.316 176 I HA 0.458 4.628 4.170 -0.000 0.000 0.286 176 I C -1.141 174.997 176.117 0.036 0.000 1.107 176 I CA -2.071 59.249 61.300 0.033 0.000 1.219 176 I CB 1.428 39.444 38.000 0.027 0.000 1.455 176 I HN 0.526 nan 8.210 nan 0.000 0.498 177 P HA -0.199 nan 4.420 nan 0.000 0.218 177 P C 1.230 178.545 177.300 0.025 0.000 1.148 177 P CA 1.297 64.418 63.100 0.034 0.000 0.822 177 P CB 0.617 32.336 31.700 0.031 0.000 0.784 178 E N 0.249 120.462 120.200 0.021 0.000 2.086 178 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 178 E C 1.854 178.463 176.600 0.015 0.000 1.012 178 E CA 1.552 57.961 56.400 0.016 0.000 0.812 178 E CB -0.628 29.081 29.700 0.015 0.000 0.743 178 E HN 0.211 nan 8.360 nan 0.000 0.453 179 E N -0.756 119.456 120.200 0.019 0.000 2.481 179 E HA 0.152 4.502 4.350 -0.000 0.000 0.198 179 E C -0.548 176.067 176.600 0.026 0.000 1.027 179 E CA -0.013 56.399 56.400 0.020 0.000 0.900 179 E CB 0.249 29.961 29.700 0.021 0.000 0.993 179 E HN 0.189 nan 8.360 nan 0.000 0.482 180 N N 0.339 119.058 118.700 0.033 0.000 2.776 180 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 180 N C -0.952 174.598 175.510 0.067 0.000 1.112 180 N CA 0.376 53.454 53.050 0.047 0.000 0.733 180 N CB -0.856 37.649 38.487 0.030 0.000 1.097 180 N HN 0.181 nan 8.380 nan 0.000 0.558 181 L N 0.872 122.128 121.223 0.055 0.000 2.343 181 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 181 L C 0.258 177.156 176.870 0.048 0.000 1.056 181 L CA -0.371 54.499 54.840 0.050 0.000 0.804 181 L CB 1.545 43.625 42.059 0.034 0.000 1.203 181 L HN 0.122 nan 8.230 nan 0.000 0.440 182 L N 3.159 124.402 121.223 0.033 0.000 2.431 182 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 182 L C -1.287 175.572 176.870 -0.019 0.000 0.978 182 L CA -0.348 54.499 54.840 0.011 0.000 0.822 182 L CB 1.968 44.030 42.059 0.004 0.000 1.310 182 L HN 0.302 nan 8.230 nan 0.000 0.409 183 L N 5.550 126.754 121.223 -0.030 0.000 2.305 183 L HA 0.738 5.078 4.340 -0.000 0.000 0.284 183 L C -0.554 176.278 176.870 -0.064 0.000 1.013 183 L CA -0.245 54.571 54.840 -0.041 0.000 0.819 183 L CB 1.773 43.815 42.059 -0.029 0.000 1.227 183 L HN 0.366 nan 8.230 nan 0.000 0.417 184 V N 2.235 122.106 119.914 -0.072 0.000 3.046 184 V HA 0.455 4.575 4.120 -0.000 0.000 0.316 184 V C 0.752 176.803 176.094 -0.071 0.000 1.104 184 V CA -1.161 61.088 62.300 -0.086 0.000 1.006 184 V CB 2.055 33.815 31.823 -0.105 0.000 1.058 184 V HN 0.456 nan 8.190 nan 0.000 0.440 185 K N 1.865 122.223 120.400 -0.069 0.000 2.942 185 K HA 0.104 4.424 4.320 -0.000 0.000 0.249 185 K C 1.433 177.999 176.600 -0.057 0.000 0.911 185 K CA 0.860 57.111 56.287 -0.060 0.000 1.100 185 K CB -0.919 31.548 32.500 -0.054 0.000 0.952 185 K HN 1.161 nan 8.250 nan 0.000 0.467 186 G N 0.965 109.730 108.800 -0.059 0.000 3.078 186 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.227 186 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.227 186 G C 0.601 175.470 174.900 -0.051 0.000 1.306 186 G CA 0.174 45.242 45.100 -0.054 0.000 0.841 186 G HN 0.558 nan 8.290 nan 0.000 0.530 187 A N 0.529 123.320 122.820 -0.048 0.000 3.288 187 A HA 0.480 4.800 4.320 -0.000 0.000 0.278 187 A C 0.416 177.970 177.584 -0.051 0.000 2.092 187 A CA 1.378 53.388 52.037 -0.045 0.000 1.493 187 A CB -0.551 18.425 19.000 -0.039 0.000 0.876 187 A HN 1.775 nan 8.150 nan 0.000 0.587 188 V N 4.151 124.033 119.914 -0.054 0.000 2.525 188 V HA 0.462 4.582 4.120 -0.000 0.000 0.299 188 V C -2.173 173.884 176.094 -0.060 0.000 1.034 188 V CA -2.085 60.179 62.300 -0.060 0.000 0.863 188 V CB 2.126 33.909 31.823 -0.067 0.000 0.999 188 V HN 0.656 nan 8.190 nan 0.000 0.423 189 P HA 0.143 nan 4.420 nan 0.000 0.273 189 P C 0.479 177.737 177.300 -0.070 0.000 1.237 189 P CA 1.410 64.470 63.100 -0.066 0.000 0.813 189 P CB 0.162 31.823 31.700 -0.065 0.000 0.930 190 G N -0.227 108.528 108.800 -0.075 0.000 2.960 190 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.267 190 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.267 190 G C -2.693 172.168 174.900 -0.066 0.000 1.492 190 G CA -0.321 44.736 45.100 -0.073 0.000 0.953 190 G HN 0.731 nan 8.290 nan 0.000 0.555 191 P HA 0.238 nan 4.420 nan 0.000 0.281 191 P C -0.088 177.183 177.300 -0.048 0.000 1.264 191 P CA -0.829 62.240 63.100 -0.052 0.000 0.824 191 P CB 0.858 32.529 31.700 -0.049 0.000 1.092 192 N N -0.314 118.362 118.700 -0.040 0.000 2.357 192 N HA 0.179 4.919 4.740 -0.000 0.000 0.257 192 N C 1.137 176.627 175.510 -0.032 0.000 1.250 192 N CA 1.062 54.091 53.050 -0.034 0.000 0.862 192 N CB -0.309 38.163 38.487 -0.026 0.000 1.066 192 N HN 0.798 nan 8.380 nan 0.000 0.468 193 G N 1.008 109.788 108.800 -0.033 0.000 2.143 193 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 193 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 193 G C 0.316 175.188 174.900 -0.047 0.000 0.991 193 G CA -0.099 44.983 45.100 -0.030 0.000 0.689 193 G HN 0.831 nan 8.290 nan 0.000 0.522 194 G N -0.997 107.764 108.800 -0.065 0.000 2.434 194 G HA2 0.726 4.686 3.960 -0.000 0.000 0.330 194 G HA3 0.726 4.686 3.960 -0.000 0.000 0.330 194 G C -0.119 174.711 174.900 -0.116 0.000 1.155 194 G CA -0.473 44.581 45.100 -0.077 0.000 0.917 194 G HN 1.006 nan 8.290 nan 0.000 0.493 195 L N 1.521 122.669 121.223 -0.125 0.000 2.397 195 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 195 L C 0.392 177.167 176.870 -0.158 0.000 1.148 195 L CA -0.059 54.672 54.840 -0.181 0.000 0.825 195 L CB 1.261 43.226 42.059 -0.156 0.000 1.117 195 L HN 0.591 nan 8.230 nan 0.000 0.456 196 V N 3.348 123.144 119.914 -0.196 0.000 3.156 196 V HA 0.743 4.862 4.120 -0.000 0.000 0.310 196 V C -0.773 175.236 176.094 -0.141 0.000 1.234 196 V CA -0.592 61.623 62.300 -0.143 0.000 1.065 196 V CB 1.820 33.566 31.823 -0.128 0.000 1.088 196 V HN 1.036 nan 8.190 nan 0.000 0.451 197 I N -0.447 120.067 120.570 -0.094 0.000 2.731 197 I HA 0.778 4.948 4.170 -0.000 0.000 0.289 197 I C -1.733 174.356 176.117 -0.047 0.000 1.399 197 I CA -0.675 60.590 61.300 -0.058 0.000 1.048 197 I CB 1.982 39.958 38.000 -0.040 0.000 1.345 197 I HN 0.526 nan 8.210 nan 0.000 0.425 198 V N 6.330 126.232 119.914 -0.020 0.000 2.630 198 V HA 0.694 4.814 4.120 -0.000 0.000 0.305 198 V C 0.210 176.325 176.094 0.036 0.000 1.046 198 V CA -0.499 61.771 62.300 -0.050 0.000 0.934 198 V CB 1.866 33.594 31.823 -0.157 0.000 1.003 198 V HN 0.823 nan 8.190 nan 0.000 0.451 199 R N 1.433 121.931 120.500 -0.004 0.000 2.855 199 R HA 0.459 4.799 4.340 -0.000 0.000 0.266 199 R C -0.946 175.397 176.300 0.072 0.000 1.034 199 R CA -0.994 55.142 56.100 0.059 0.000 0.944 199 R CB 1.730 32.030 30.300 -0.000 0.000 1.219 199 R HN 0.814 nan 8.270 nan 0.000 0.474 200 E N 1.416 121.688 120.200 0.121 0.000 2.344 200 E HA 0.052 4.402 4.350 -0.000 0.000 0.270 200 E C -0.704 175.918 176.600 0.037 0.000 1.021 200 E CA -0.033 56.437 56.400 0.116 0.000 0.887 200 E CB 0.530 30.294 29.700 0.107 0.000 0.997 200 E HN 0.394 nan 8.360 nan 0.000 0.429 201 T N 3.663 118.225 114.554 0.012 0.000 2.934 201 T HA -0.071 4.279 4.350 -0.000 0.000 0.321 201 T C 0.860 175.565 174.700 0.008 0.000 1.080 201 T CA 0.280 62.378 62.100 -0.003 0.000 1.132 201 T CB 0.329 69.192 68.868 -0.009 0.000 1.039 201 T HN 0.462 nan 8.240 nan 0.000 0.543 202 K N 1.336 121.738 120.400 0.003 0.000 2.393 202 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 202 K C 1.968 178.573 176.600 0.008 0.000 1.026 202 K CA 0.323 56.615 56.287 0.008 0.000 1.064 202 K CB -0.010 32.493 32.500 0.004 0.000 0.833 202 K HN 0.538 nan 8.250 nan 0.000 0.521 203 K N -0.574 119.828 120.400 0.005 0.000 2.160 203 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 203 K C 0.822 177.428 176.600 0.009 0.000 1.047 203 K CA 1.760 58.050 56.287 0.005 0.000 0.930 203 K CB 0.025 32.526 32.500 0.002 0.000 0.720 203 K HN 0.063 nan 8.250 nan 0.000 0.450 204 A N -1.046 121.782 122.820 0.013 0.000 1.565 204 A HA 0.598 4.918 4.320 -0.000 0.000 0.157 204 A C -0.046 177.552 177.584 0.023 0.000 1.542 204 A CA 0.221 52.268 52.037 0.017 0.000 2.830 204 A CB -0.707 18.303 19.000 0.016 0.000 3.033 204 A HN 1.014 nan 8.150 nan 0.000 1.309 205 A N 0.000 122.836 122.820 0.026 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 52.058 52.037 0.035 0.000 0.836 205 A CB 0.000 19.025 19.000 0.042 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486