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 1dbv_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.573 177.584 -0.018 0.000 1.274 0 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 0 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 1 V N 3.004 122.903 119.914 -0.024 0.000 2.673 1 V HA 0.220 4.342 4.120 0.003 0.000 0.303 1 V C 0.078 176.155 176.094 -0.029 0.000 1.046 1 V CA 0.276 62.561 62.300 -0.025 0.000 1.126 1 V CB 0.471 32.275 31.823 -0.032 0.000 0.934 1 V HN 0.407 nan 8.190 nan 0.000 0.487 2 K N 3.791 124.178 120.400 -0.021 0.000 2.234 2 K HA 0.624 4.946 4.320 0.003 0.000 0.277 2 K C -0.934 175.641 176.600 -0.042 0.000 1.038 2 K CA -0.489 55.788 56.287 -0.018 0.000 0.888 2 K CB 1.781 34.286 32.500 0.008 0.000 1.091 2 K HN 0.470 nan 8.250 nan 0.000 0.467 3 V N 1.609 121.491 119.914 -0.054 0.000 2.667 3 V HA 0.594 4.716 4.120 0.003 0.000 0.308 3 V C 0.306 176.340 176.094 -0.101 0.000 1.048 3 V CA -0.793 61.448 62.300 -0.099 0.000 0.928 3 V CB 2.001 33.770 31.823 -0.092 0.000 1.004 3 V HN 0.943 nan 8.190 nan 0.000 0.444 4 G N 3.256 111.908 108.800 -0.247 0.000 2.542 4 G HA2 0.768 4.730 3.960 0.003 0.000 0.311 4 G HA3 0.768 4.730 3.960 0.003 0.000 0.311 4 G C -1.260 173.435 174.900 -0.342 0.000 1.298 4 G CA -0.552 44.364 45.100 -0.307 0.000 0.973 4 G HN 0.575 nan 8.290 nan 0.000 0.487 5 I N 1.369 121.879 120.570 -0.099 0.000 2.433 5 I HA 0.255 4.427 4.170 0.003 0.000 0.292 5 I C -0.683 175.501 176.117 0.111 0.000 1.001 5 I CA -0.943 60.360 61.300 0.004 0.000 1.119 5 I CB 2.323 40.430 38.000 0.177 0.000 1.289 5 I HN 0.335 nan 8.210 nan 0.000 0.438 6 N N 4.637 123.408 118.700 0.118 0.000 2.546 6 N HA 0.580 5.322 4.740 0.003 0.000 0.238 6 N C -0.388 175.282 175.510 0.267 0.000 0.984 6 N CA 0.056 53.276 53.050 0.284 0.000 0.935 6 N CB 1.144 39.849 38.487 0.363 0.000 1.122 6 N HN 0.861 nan 8.380 nan 0.000 0.510 7 G N 2.864 111.826 108.800 0.270 0.000 3.035 7 G HA2 -0.176 3.786 3.960 0.003 0.000 0.674 7 G HA3 -0.176 3.786 3.960 0.003 0.000 0.674 7 G C -0.865 174.220 174.900 0.309 0.000 1.159 7 G CA -0.846 44.400 45.100 0.243 0.000 1.098 7 G HN 0.434 nan 8.290 nan 0.000 0.473 8 F N 3.540 123.538 119.950 0.081 0.000 2.660 8 F HA 0.522 5.050 4.527 0.003 0.000 0.342 8 F C 1.187 177.019 175.800 0.052 0.000 1.195 8 F CA -0.229 57.805 58.000 0.056 0.000 1.300 8 F CB 0.051 39.068 39.000 0.027 0.000 1.616 8 F HN 0.615 nan 8.300 nan 0.000 0.592 9 G N 1.257 110.099 108.800 0.070 0.000 2.782 9 G HA2 0.172 4.134 3.960 0.003 0.000 0.201 9 G HA3 0.172 4.134 3.960 0.003 0.000 0.201 9 G C 1.101 175.979 174.900 -0.037 0.000 1.374 9 G CA -0.388 44.721 45.100 0.015 0.000 1.039 9 G HN 0.109 nan 8.290 nan 0.000 0.576 10 R N -0.722 119.786 120.500 0.012 0.000 2.083 10 R HA -0.051 4.291 4.340 0.003 0.000 0.237 10 R C 2.330 178.650 176.300 0.034 0.000 1.137 10 R CA 0.856 56.973 56.100 0.028 0.000 0.951 10 R CB -0.820 29.520 30.300 0.067 0.000 0.851 10 R HN 0.375 nan 8.270 nan 0.000 0.434 11 I N -0.314 120.291 120.570 0.059 0.000 2.406 11 I HA -0.051 4.121 4.170 0.003 0.000 0.249 11 I C 2.342 178.506 176.117 0.079 0.000 1.122 11 I CA 1.255 62.614 61.300 0.098 0.000 1.431 11 I CB -1.623 36.463 38.000 0.144 0.000 1.087 11 I HN 0.187 nan 8.210 nan 0.000 0.424 12 G N 0.931 109.772 108.800 0.069 0.000 2.422 12 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 12 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 12 G C 1.873 176.768 174.900 -0.009 0.000 1.146 12 G CA 0.257 45.429 45.100 0.121 0.000 0.769 12 G HN 0.310 nan 8.290 nan 0.000 0.547 13 R N 0.133 120.435 120.500 -0.331 0.000 2.073 13 R HA 0.039 4.381 4.340 0.003 0.000 0.229 13 R C 2.269 178.500 176.300 -0.115 0.000 1.120 13 R CA 0.867 56.639 56.100 -0.546 0.000 0.967 13 R CB -0.352 29.549 30.300 -0.666 0.000 0.862 13 R HN 0.274 nan 8.270 nan 0.000 0.436 14 N N 0.619 119.282 118.700 -0.061 0.000 2.244 14 N HA -0.104 4.638 4.740 0.003 0.000 0.183 14 N C 1.860 177.367 175.510 -0.005 0.000 1.016 14 N CA 0.939 53.969 53.050 -0.033 0.000 0.866 14 N CB 0.060 38.518 38.487 -0.049 0.000 0.980 14 N HN 0.013 nan 8.380 nan 0.000 0.430 15 V N 1.135 121.069 119.914 0.033 0.000 2.343 15 V HA -0.209 3.913 4.120 0.003 0.000 0.247 15 V C 1.997 178.116 176.094 0.041 0.000 1.051 15 V CA 1.264 63.571 62.300 0.012 0.000 1.036 15 V CB -0.615 31.238 31.823 0.051 0.000 0.654 15 V HN 0.175 nan 8.190 nan 0.000 0.451 16 F N 1.167 121.123 119.950 0.010 0.000 2.075 16 F HA -0.201 4.327 4.527 0.002 0.000 0.297 16 F C 2.596 178.393 175.800 -0.006 0.000 1.113 16 F CA 1.883 59.921 58.000 0.063 0.000 1.218 16 F CB -0.281 38.849 39.000 0.217 0.000 0.984 16 F HN -0.046 nan 8.300 nan 0.000 0.472 17 R N 0.176 120.796 120.500 0.200 0.000 2.094 17 R HA -0.206 4.136 4.340 0.003 0.000 0.239 17 R C 2.462 178.709 176.300 -0.090 0.000 1.137 17 R CA 1.532 57.674 56.100 0.070 0.000 0.943 17 R CB -1.033 29.302 30.300 0.058 0.000 0.850 17 R HN 0.430 nan 8.270 nan 0.000 0.433 18 A N 1.027 123.744 122.820 -0.171 0.000 1.933 18 A HA -0.126 4.196 4.320 0.003 0.000 0.218 18 A C 2.347 179.742 177.584 -0.315 0.000 1.175 18 A CA 1.715 53.519 52.037 -0.388 0.000 0.628 18 A CB -0.631 17.909 19.000 -0.766 0.000 0.814 18 A HN 0.437 nan 8.150 nan 0.000 0.444 19 A N -0.333 122.320 122.820 -0.278 0.000 1.972 19 A HA -0.024 4.298 4.320 0.003 0.000 0.219 19 A C 2.072 179.492 177.584 -0.274 0.000 1.169 19 A CA 1.310 53.185 52.037 -0.269 0.000 0.635 19 A CB -0.570 18.260 19.000 -0.284 0.000 0.810 19 A HN 0.482 nan 8.150 nan 0.000 0.446 20 L N -0.882 120.151 121.223 -0.316 0.000 2.189 20 L HA -0.250 4.092 4.340 0.003 0.000 0.214 20 L C 2.484 179.274 176.870 -0.134 0.000 1.097 20 L CA 1.710 56.403 54.840 -0.244 0.000 0.764 20 L CB -0.387 41.566 42.059 -0.178 0.000 0.900 20 L HN 0.467 nan 8.230 nan 0.000 0.436 21 K N -0.618 119.716 120.400 -0.110 0.000 2.007 21 K HA -0.076 4.246 4.320 0.003 0.000 0.206 21 K C 1.067 177.631 176.600 -0.059 0.000 1.047 21 K CA 0.289 56.543 56.287 -0.055 0.000 0.937 21 K CB -0.128 32.367 32.500 -0.008 0.000 0.718 21 K HN 0.116 nan 8.250 nan 0.000 0.438 22 N N 2.058 120.707 118.700 -0.084 0.000 2.431 22 N HA 0.006 4.748 4.740 0.003 0.000 0.265 22 N C -1.866 173.601 175.510 -0.072 0.000 1.184 22 N CA -1.234 51.774 53.050 -0.070 0.000 0.943 22 N CB 1.205 39.645 38.487 -0.079 0.000 1.080 22 N HN 0.006 nan 8.380 nan 0.000 0.477 23 P HA 0.017 nan 4.420 nan 0.000 0.231 23 P C 0.117 177.393 177.300 -0.040 0.000 1.168 23 P CA 0.577 63.651 63.100 -0.044 0.000 0.779 23 P CB 0.648 32.330 31.700 -0.030 0.000 0.844 24 D N 0.853 121.230 120.400 -0.039 0.000 2.183 24 D HA -0.009 4.632 4.640 0.003 0.000 0.203 24 D C 1.471 177.746 176.300 -0.042 0.000 0.969 24 D CA 0.706 54.686 54.000 -0.034 0.000 0.842 24 D CB 0.133 40.916 40.800 -0.028 0.000 0.957 24 D HN 0.377 nan 8.370 nan 0.000 0.484 25 I N -1.698 118.837 120.570 -0.057 0.000 2.822 25 I HA 0.477 4.649 4.170 0.003 0.000 0.312 25 I C -0.714 175.357 176.117 -0.076 0.000 1.011 25 I CA -0.799 60.461 61.300 -0.066 0.000 1.105 25 I CB 2.560 40.512 38.000 -0.081 0.000 1.291 25 I HN -0.324 nan 8.210 nan 0.000 0.474 26 E N 4.218 124.376 120.200 -0.070 0.000 2.334 26 E HA 0.330 4.682 4.350 0.003 0.000 0.280 26 E C -1.855 174.713 176.600 -0.054 0.000 0.899 26 E CA -0.674 55.685 56.400 -0.069 0.000 0.813 26 E CB 2.200 31.876 29.700 -0.040 0.000 1.318 26 E HN 0.631 nan 8.360 nan 0.000 0.399 27 V N 5.151 125.021 119.914 -0.072 0.000 2.470 27 V HA 0.036 4.158 4.120 0.003 0.000 0.276 27 V C 1.252 177.379 176.094 0.055 0.000 1.040 27 V CA 0.284 62.581 62.300 -0.004 0.000 1.008 27 V CB 0.953 32.792 31.823 0.028 0.000 0.990 27 V HN 0.674 nan 8.190 nan 0.000 0.477 28 V N 2.010 121.961 119.914 0.063 0.000 3.635 28 V HA 0.750 4.872 4.120 0.003 0.000 0.266 28 V C 0.582 176.737 176.094 0.102 0.000 1.316 28 V CA 0.668 63.015 62.300 0.078 0.000 1.060 28 V CB 0.246 32.108 31.823 0.065 0.000 0.820 28 V HN 0.894 nan 8.190 nan 0.000 0.447 29 A N 0.532 123.427 122.820 0.126 0.000 2.547 29 A HA 0.825 5.147 4.320 0.003 0.000 0.297 29 A C -0.951 176.716 177.584 0.139 0.000 1.056 29 A CA 0.060 52.188 52.037 0.152 0.000 0.688 29 A CB 2.067 21.235 19.000 0.279 0.000 1.282 29 A HN 1.482 nan 8.150 nan 0.000 0.400 30 V N -0.123 119.803 119.914 0.019 0.000 2.876 30 V HA 0.918 5.040 4.120 0.003 0.000 0.312 30 V C -0.957 175.137 176.094 0.000 0.000 1.085 30 V CA -0.862 61.390 62.300 -0.080 0.000 0.945 30 V CB 2.023 33.469 31.823 -0.628 0.000 1.017 30 V HN 1.053 nan 8.190 nan 0.000 0.428 31 N N 2.147 120.913 118.700 0.110 0.000 2.399 31 N HA 0.837 5.579 4.740 0.003 0.000 0.284 31 N C -0.457 175.132 175.510 0.133 0.000 1.025 31 N CA 0.413 53.540 53.050 0.128 0.000 0.885 31 N CB 2.096 40.721 38.487 0.230 0.000 1.339 31 N HN 1.387 nan 8.380 nan 0.000 0.487 32 G N 1.850 110.705 108.800 0.092 0.000 2.706 32 G HA2 0.363 4.325 3.960 0.003 0.000 0.297 32 G HA3 0.363 4.325 3.960 0.003 0.000 0.297 32 G C -0.478 174.479 174.900 0.094 0.000 1.403 32 G CA -0.673 44.503 45.100 0.127 0.000 0.954 32 G HN 0.544 nan 8.290 nan 0.000 0.500 33 L N 1.821 123.103 121.223 0.097 0.000 2.803 33 L HA 0.309 4.651 4.340 0.003 0.000 0.241 33 L C 0.954 177.860 176.870 0.061 0.000 1.404 33 L CA 0.214 55.098 54.840 0.073 0.000 1.211 33 L CB -0.700 41.402 42.059 0.072 0.000 1.585 33 L HN 0.528 nan 8.230 nan 0.000 0.430 37 A N 0.678 123.510 122.820 0.020 0.000 1.930 37 A HA -0.167 4.155 4.320 0.003 0.000 0.217 37 A C 1.690 179.298 177.584 0.039 0.000 1.175 37 A CA 2.027 54.074 52.037 0.016 0.000 0.627 37 A CB -1.059 17.942 19.000 0.002 0.000 0.815 37 A HN 0.606 nan 8.150 nan 0.000 0.443 38 N N -0.568 118.158 118.700 0.044 0.000 2.166 38 N HA -0.099 4.643 4.740 0.003 0.000 0.186 38 N C 1.590 177.156 175.510 0.094 0.000 1.019 38 N CA 1.929 55.016 53.050 0.062 0.000 0.856 38 N CB -0.343 38.171 38.487 0.045 0.000 0.993 38 N HN 0.430 nan 8.380 nan 0.000 0.426 39 T N 0.643 115.248 114.554 0.085 0.000 2.857 39 T HA 0.057 4.409 4.350 0.003 0.000 0.266 39 T C 1.843 176.634 174.700 0.151 0.000 1.048 39 T CA 0.607 62.772 62.100 0.110 0.000 1.139 39 T CB -0.157 68.757 68.868 0.077 0.000 0.874 39 T HN 0.126 nan 8.240 nan 0.000 0.455 40 L N 0.763 122.069 121.223 0.138 0.000 2.093 40 L HA -0.009 4.333 4.340 0.003 0.000 0.208 40 L C 3.000 179.967 176.870 0.162 0.000 1.085 40 L CA 1.068 56.025 54.840 0.196 0.000 0.755 40 L CB -0.605 41.561 42.059 0.178 0.000 0.904 40 L HN 0.227 nan 8.230 nan 0.000 0.435 41 A N -0.856 122.029 122.820 0.109 0.000 1.969 41 A HA -0.254 4.068 4.320 0.003 0.000 0.218 41 A C 2.053 179.677 177.584 0.066 0.000 1.169 41 A CA 1.630 53.706 52.037 0.065 0.000 0.635 41 A CB -0.652 18.381 19.000 0.055 0.000 0.810 41 A HN 0.472 nan 8.150 nan 0.000 0.445 42 H N -0.138 118.966 119.070 0.056 0.000 2.307 42 H HA 0.100 4.657 4.556 0.003 0.000 0.303 42 H C 1.753 177.135 175.328 0.090 0.000 1.073 42 H CA 1.761 57.873 56.048 0.106 0.000 1.338 42 H CB -0.202 29.642 29.762 0.137 0.000 1.389 42 H HN 0.322 nan 8.280 nan 0.000 0.503 43 L N -0.166 121.146 121.223 0.147 0.000 2.127 43 L HA -0.147 4.195 4.340 0.003 0.000 0.211 43 L C 2.307 179.140 176.870 -0.061 0.000 1.089 43 L CA 0.771 55.648 54.840 0.061 0.000 0.757 43 L CB -0.339 41.764 42.059 0.074 0.000 0.899 43 L HN 0.322 nan 8.230 nan 0.000 0.434 44 L N -0.182 120.990 121.223 -0.086 0.000 2.072 44 L HA -0.149 4.193 4.340 0.003 0.000 0.205 44 L C 2.484 179.249 176.870 -0.176 0.000 1.079 44 L CA 1.729 56.476 54.840 -0.155 0.000 0.752 44 L CB -0.451 41.540 42.059 -0.113 0.000 0.906 44 L HN 0.057 nan 8.230 nan 0.000 0.436 45 K N -1.485 118.750 120.400 -0.276 0.000 2.025 45 K HA -0.106 4.216 4.320 0.003 0.000 0.207 45 K C -0.358 175.852 176.600 -0.650 0.000 1.049 45 K CA 0.953 56.929 56.287 -0.519 0.000 0.933 45 K CB -0.027 32.003 32.500 -0.784 0.000 0.714 45 K HN 0.215 nan 8.250 nan 0.000 0.438 46 Y N 0.690 120.878 120.300 -0.186 0.000 2.331 46 Y HA 0.270 4.822 4.550 0.003 0.000 0.338 46 Y C -0.473 175.377 175.900 -0.083 0.000 0.976 46 Y CA -1.395 56.616 58.100 -0.148 0.000 1.137 46 Y CB 1.344 39.661 38.460 -0.238 0.000 1.172 46 Y HN -0.054 nan 8.280 nan 0.000 0.478 47 D N 1.083 121.543 120.400 0.099 0.000 2.505 47 D HA 0.222 4.864 4.640 0.003 0.000 0.249 47 D C 0.132 176.467 176.300 0.059 0.000 1.082 47 D CA -0.171 53.874 54.000 0.075 0.000 0.839 47 D CB 2.124 42.980 40.800 0.093 0.000 1.317 47 D HN 0.535 nan 8.370 nan 0.000 0.497 48 S N 1.632 117.354 115.700 0.037 0.000 2.423 48 S HA -0.057 4.415 4.470 0.003 0.000 0.231 48 S C 1.741 176.311 174.600 -0.051 0.000 1.014 48 S CA 0.460 58.665 58.200 0.009 0.000 0.965 48 S CB 0.425 63.637 63.200 0.020 0.000 0.785 48 S HN 0.448 nan 8.310 nan 0.000 0.495 49 V N 0.120 119.961 119.914 -0.121 0.000 2.788 49 V HA 0.087 4.209 4.120 0.003 0.000 0.241 49 V C 1.250 177.096 176.094 -0.413 0.000 1.083 49 V CA 0.730 62.843 62.300 -0.312 0.000 1.103 49 V CB -0.267 31.267 31.823 -0.481 0.000 0.800 49 V HN 0.475 nan 8.190 nan 0.000 0.476 50 H N 0.297 119.373 119.070 0.009 0.000 2.549 50 H HA 0.455 5.013 4.556 0.003 0.000 0.279 50 H C 1.279 176.615 175.328 0.013 0.000 1.018 50 H CA 0.779 56.833 56.048 0.010 0.000 1.175 50 H CB 0.256 30.028 29.762 0.017 0.000 1.485 50 H HN 0.463 nan 8.280 nan 0.000 0.543 51 G N 1.793 110.638 108.800 0.075 0.000 2.698 51 G HA2 -0.287 3.675 3.960 0.003 0.000 0.233 51 G HA3 -0.287 3.675 3.960 0.003 0.000 0.233 51 G C -0.308 174.639 174.900 0.077 0.000 1.352 51 G CA -0.691 44.452 45.100 0.071 0.000 0.879 51 G HN 0.384 nan 8.290 nan 0.000 0.567 52 R N -0.731 119.811 120.500 0.071 0.000 2.539 52 R HA 0.467 4.809 4.340 0.003 0.000 0.275 52 R C 0.419 176.708 176.300 -0.018 0.000 1.077 52 R CA -0.784 55.328 56.100 0.020 0.000 1.097 52 R CB 0.844 31.180 30.300 0.061 0.000 1.018 52 R HN 0.565 nan 8.270 nan 0.000 0.483 53 L N 2.137 123.311 121.223 -0.082 0.000 2.455 53 L HA -0.001 4.341 4.340 0.003 0.000 0.272 53 L C 0.095 176.951 176.870 -0.023 0.000 1.174 53 L CA 0.358 55.175 54.840 -0.038 0.000 0.869 53 L CB 0.455 42.484 42.059 -0.050 0.000 1.130 53 L HN 0.502 nan 8.230 nan 0.000 0.474 54 D N 4.571 124.976 120.400 0.009 0.000 2.801 54 D HA 0.505 5.147 4.640 0.003 0.000 0.232 54 D C -0.668 175.642 176.300 0.017 0.000 1.128 54 D CA 0.602 54.609 54.000 0.012 0.000 1.003 54 D CB -0.349 40.461 40.800 0.018 0.000 1.110 54 D HN 0.740 nan 8.370 nan 0.000 0.477 55 A N 1.256 124.082 122.820 0.011 0.000 2.599 55 A HA 0.414 4.736 4.320 0.003 0.000 0.294 55 A C -0.776 176.815 177.584 0.012 0.000 1.055 55 A CA -0.825 51.228 52.037 0.026 0.000 0.683 55 A CB 1.200 20.238 19.000 0.063 0.000 1.278 55 A HN 0.079 nan 8.150 nan 0.000 0.412 56 E N 0.958 121.171 120.200 0.021 0.000 2.180 56 E HA 0.463 4.815 4.350 0.003 0.000 0.283 56 E C -1.016 175.597 176.600 0.021 0.000 1.061 56 E CA 0.134 56.543 56.400 0.015 0.000 0.861 56 E CB 1.206 30.918 29.700 0.021 0.000 1.056 56 E HN 0.415 nan 8.360 nan 0.000 0.407 57 V N 3.269 123.183 119.914 -0.000 0.000 2.555 57 V HA 0.515 4.637 4.120 0.003 0.000 0.302 57 V C -0.142 175.956 176.094 0.006 0.000 1.038 57 V CA -0.521 61.779 62.300 0.001 0.000 0.887 57 V CB 1.880 33.679 31.823 -0.040 0.000 0.991 57 V HN 0.780 nan 8.190 nan 0.000 0.434 58 S N 2.752 118.462 115.700 0.017 0.000 2.615 58 S HA 0.787 5.258 4.470 0.003 0.000 0.269 58 S C -1.243 173.371 174.600 0.023 0.000 1.161 58 S CA -0.870 57.344 58.200 0.024 0.000 0.817 58 S CB 1.853 65.069 63.200 0.026 0.000 1.131 58 S HN 0.395 nan 8.310 nan 0.000 0.467 59 V N 2.171 122.100 119.914 0.026 0.000 2.459 59 V HA 0.569 4.691 4.120 0.003 0.000 0.295 59 V C -0.410 175.696 176.094 0.018 0.000 1.029 59 V CA -0.629 61.684 62.300 0.021 0.000 0.874 59 V CB 1.464 33.302 31.823 0.026 0.000 0.985 59 V HN 0.955 nan 8.190 nan 0.000 0.438 60 N N 3.602 122.310 118.700 0.014 0.000 2.626 60 N HA 0.448 5.190 4.740 0.003 0.000 0.249 60 N C 0.525 176.040 175.510 0.009 0.000 1.021 60 N CA 0.841 53.899 53.050 0.013 0.000 0.886 60 N CB 1.624 40.119 38.487 0.014 0.000 1.149 60 N HN 0.968 nan 8.380 nan 0.000 0.517 61 G N 4.621 113.427 108.800 0.009 0.000 2.609 61 G HA2 -0.366 3.596 3.960 0.003 0.000 0.288 61 G HA3 -0.366 3.596 3.960 0.003 0.000 0.288 61 G C 0.216 175.118 174.900 0.004 0.000 1.211 61 G CA 0.548 45.652 45.100 0.006 0.000 0.963 61 G HN 0.669 nan 8.290 nan 0.000 0.541 62 N N 1.581 120.281 118.700 -0.000 0.000 2.204 62 N HA 0.294 5.036 4.740 0.003 0.000 0.219 62 N C 0.165 175.669 175.510 -0.009 0.000 1.151 62 N CA 0.154 53.201 53.050 -0.004 0.000 0.867 62 N CB 0.468 38.950 38.487 -0.008 0.000 1.043 62 N HN 0.616 nan 8.380 nan 0.000 0.516 63 N N -0.002 118.694 118.700 -0.006 0.000 2.432 63 N HA 0.458 5.200 4.740 0.003 0.000 0.292 63 N C -1.211 174.294 175.510 -0.009 0.000 1.193 63 N CA -0.774 52.270 53.050 -0.010 0.000 0.878 63 N CB 1.787 40.273 38.487 -0.002 0.000 1.252 63 N HN -0.102 nan 8.380 nan 0.000 0.520 64 L N 1.522 122.734 121.223 -0.018 0.000 2.309 64 L HA 0.527 4.869 4.340 0.003 0.000 0.282 64 L C -0.889 175.990 176.870 0.015 0.000 1.036 64 L CA -0.855 53.977 54.840 -0.014 0.000 0.806 64 L CB 1.610 43.634 42.059 -0.058 0.000 1.220 64 L HN 0.223 nan 8.230 nan 0.000 0.429 65 V N 4.139 124.068 119.914 0.025 0.000 2.407 65 V HA 0.415 4.537 4.120 0.003 0.000 0.291 65 V C -0.320 175.808 176.094 0.056 0.000 1.018 65 V CA -0.599 61.725 62.300 0.040 0.000 0.842 65 V CB 1.940 33.782 31.823 0.031 0.000 0.996 65 V HN 0.410 nan 8.190 nan 0.000 0.426 66 V N 4.692 124.660 119.914 0.090 0.000 2.409 66 V HA 0.501 4.623 4.120 0.003 0.000 0.290 66 V C 0.277 176.430 176.094 0.098 0.000 1.017 66 V CA -0.730 61.643 62.300 0.121 0.000 0.841 66 V CB 1.380 33.355 31.823 0.253 0.000 1.003 66 V HN 0.935 nan 8.190 nan 0.000 0.426 67 N N 4.039 122.779 118.700 0.066 0.000 2.735 67 N HA -0.217 4.525 4.740 0.003 0.000 0.248 67 N C 1.195 176.727 175.510 0.037 0.000 1.083 67 N CA 1.894 54.972 53.050 0.046 0.000 0.703 67 N CB -1.078 37.433 38.487 0.041 0.000 1.005 67 N HN 1.494 nan 8.380 nan 0.000 0.550 68 G N -1.374 107.449 108.800 0.038 0.000 2.454 68 G HA2 -0.368 3.594 3.960 0.003 0.000 0.225 68 G HA3 -0.368 3.594 3.960 0.003 0.000 0.225 68 G C -0.016 174.905 174.900 0.034 0.000 1.138 68 G CA 0.594 45.712 45.100 0.031 0.000 0.667 68 G HN 0.399 nan 8.290 nan 0.000 0.512 69 K N 1.938 122.362 120.400 0.041 0.000 2.448 69 K HA 0.318 4.640 4.320 0.003 0.000 0.278 69 K C 0.103 176.736 176.600 0.054 0.000 1.009 69 K CA -0.033 56.281 56.287 0.044 0.000 0.995 69 K CB 1.368 33.898 32.500 0.049 0.000 0.917 69 K HN 0.637 nan 8.250 nan 0.000 0.481 70 E N 3.351 123.577 120.200 0.045 0.000 2.174 70 E HA 0.180 4.532 4.350 0.003 0.000 0.282 70 E C -0.609 176.020 176.600 0.049 0.000 0.992 70 E CA -0.640 55.785 56.400 0.042 0.000 0.803 70 E CB 0.682 30.399 29.700 0.028 0.000 1.090 70 E HN 0.316 nan 8.360 nan 0.000 0.396 71 I N 6.054 126.654 120.570 0.051 0.000 2.336 71 I HA 0.245 4.417 4.170 0.003 0.000 0.292 71 I C 0.383 176.507 176.117 0.011 0.000 0.991 71 I CA -0.659 60.671 61.300 0.050 0.000 1.227 71 I CB 0.897 38.936 38.000 0.064 0.000 1.366 71 I HN 0.576 nan 8.210 nan 0.000 0.466 72 I N 6.225 126.807 120.570 0.020 0.000 2.471 72 I HA 0.118 4.290 4.170 0.003 0.000 0.286 72 I C 0.145 176.249 176.117 -0.021 0.000 1.079 72 I CA -0.261 61.042 61.300 0.006 0.000 1.398 72 I CB 0.832 38.846 38.000 0.024 0.000 1.403 72 I HN 0.185 nan 8.210 nan 0.000 0.530 73 V N 7.767 127.657 119.914 -0.040 0.000 2.394 73 V HA 0.326 4.448 4.120 0.003 0.000 0.282 73 V C 0.265 176.332 176.094 -0.045 0.000 1.031 73 V CA -0.589 61.673 62.300 -0.064 0.000 0.881 73 V CB 1.421 33.205 31.823 -0.065 0.000 0.982 73 V HN 0.672 nan 8.190 nan 0.000 0.451 74 K N 2.843 123.218 120.400 -0.041 0.000 2.295 74 K HA 0.850 5.172 4.320 0.003 0.000 0.239 74 K C -0.303 176.284 176.600 -0.021 0.000 0.991 74 K CA -0.707 55.550 56.287 -0.049 0.000 0.845 74 K CB 2.313 34.753 32.500 -0.099 0.000 1.197 74 K HN 0.646 nan 8.250 nan 0.000 0.441 75 A N 2.027 124.834 122.820 -0.022 0.000 3.045 75 A HA 0.155 4.477 4.320 0.003 0.000 0.244 75 A C -0.854 176.733 177.584 0.004 0.000 0.917 75 A CA -0.477 51.563 52.037 0.006 0.000 1.075 75 A CB 0.315 19.318 19.000 0.006 0.000 1.202 75 A HN 0.489 nan 8.150 nan 0.000 0.486 76 E N 0.388 120.585 120.200 -0.005 0.000 2.167 76 E HA 0.228 4.580 4.350 0.003 0.000 0.284 76 E C 0.646 177.273 176.600 0.046 0.000 1.016 76 E CA -0.382 56.010 56.400 -0.012 0.000 0.817 76 E CB 1.732 31.386 29.700 -0.076 0.000 1.080 76 E HN 0.536 nan 8.360 nan 0.000 0.397 77 R N 1.607 122.138 120.500 0.052 0.000 2.119 77 R HA -0.081 4.261 4.340 0.003 0.000 0.222 77 R C 0.072 176.440 176.300 0.113 0.000 1.088 77 R CA 0.720 56.883 56.100 0.105 0.000 0.984 77 R CB 0.364 30.712 30.300 0.081 0.000 0.884 77 R HN 0.293 nan 8.270 nan 0.000 0.447 78 D N -0.378 120.033 120.400 0.018 0.000 2.373 78 D HA 0.168 4.810 4.640 0.003 0.000 0.227 78 D C -1.933 174.282 176.300 -0.143 0.000 1.091 78 D CA -2.649 51.314 54.000 -0.062 0.000 0.840 78 D CB 1.799 42.565 40.800 -0.057 0.000 1.060 78 D HN -0.158 nan 8.370 nan 0.000 0.502 79 P HA -0.217 nan 4.420 nan 0.000 0.218 79 P C 0.690 177.850 177.300 -0.233 0.000 1.152 79 P CA 1.354 64.266 63.100 -0.313 0.000 0.857 79 P CB 0.245 31.506 31.700 -0.732 0.000 0.787 80 E N -0.761 119.312 120.200 -0.213 0.000 2.130 80 E HA -0.203 4.149 4.350 0.003 0.000 0.196 80 E C 0.863 177.381 176.600 -0.137 0.000 0.998 80 E CA 1.368 57.680 56.400 -0.147 0.000 0.806 80 E CB -0.799 28.831 29.700 -0.117 0.000 0.738 80 E HN 0.517 nan 8.360 nan 0.000 0.459 81 N N 0.167 118.779 118.700 -0.147 0.000 2.313 81 N HA 0.103 4.845 4.740 0.003 0.000 0.207 81 N C 0.949 176.319 175.510 -0.232 0.000 1.141 81 N CA -0.030 52.929 53.050 -0.151 0.000 0.830 81 N CB 0.309 38.728 38.487 -0.113 0.000 1.008 81 N HN 0.061 nan 8.380 nan 0.000 0.481 82 L N 0.326 121.344 121.223 -0.342 0.000 2.341 82 L HA 0.177 4.519 4.340 0.003 0.000 0.214 82 L C 0.886 177.329 176.870 -0.712 0.000 1.115 82 L CA -0.111 54.330 54.840 -0.665 0.000 0.820 82 L CB -0.251 41.195 42.059 -1.022 0.000 0.944 82 L HN 0.193 nan 8.230 nan 0.000 0.452 83 A N -0.499 122.075 122.820 -0.410 0.000 2.466 83 A HA -0.239 4.083 4.320 0.003 0.000 0.295 83 A C 0.783 178.275 177.584 -0.153 0.000 1.465 83 A CA 0.897 52.805 52.037 -0.216 0.000 0.744 83 A CB -2.261 16.645 19.000 -0.156 0.000 1.098 83 A HN 0.640 nan 8.150 nan 0.000 0.402 84 W N -0.539 120.781 121.300 0.032 0.000 2.363 84 W HA 0.049 4.710 4.660 0.002 0.000 0.296 84 W C 2.262 178.792 176.519 0.019 0.000 1.212 84 W CA 1.046 58.410 57.345 0.031 0.000 1.260 84 W CB -0.391 29.097 29.460 0.046 0.000 1.131 84 W HN 0.703 nan 8.180 nan 0.000 0.530 85 G N 0.072 109.012 108.800 0.233 0.000 2.432 85 G HA2 -0.296 3.666 3.960 0.003 0.000 0.219 85 G HA3 -0.296 3.666 3.960 0.003 0.000 0.219 85 G C 1.302 176.255 174.900 0.087 0.000 1.135 85 G CA 1.138 46.319 45.100 0.136 0.000 0.767 85 G HN 0.369 nan 8.290 nan 0.000 0.550 86 E N 0.497 120.734 120.200 0.061 0.000 2.110 86 E HA -0.104 4.248 4.350 0.003 0.000 0.193 86 E C 2.217 178.843 176.600 0.042 0.000 0.988 86 E CA 1.023 57.441 56.400 0.030 0.000 0.804 86 E CB -0.190 29.507 29.700 -0.005 0.000 0.745 86 E HN 0.657 nan 8.360 nan 0.000 0.458 87 I N -3.759 116.854 120.570 0.072 0.000 3.861 87 I HA 0.422 4.594 4.170 0.003 0.000 0.329 87 I C 1.157 177.332 176.117 0.097 0.000 1.321 87 I CA 0.412 61.761 61.300 0.082 0.000 1.126 87 I CB 0.348 38.406 38.000 0.096 0.000 1.018 87 I HN 0.189 nan 8.210 nan 0.000 0.407 88 G N 1.439 110.295 108.800 0.093 0.000 2.184 88 G HA2 -0.254 3.708 3.960 0.003 0.000 0.264 88 G HA3 -0.254 3.708 3.960 0.003 0.000 0.264 88 G C 0.303 175.252 174.900 0.081 0.000 0.975 88 G CA 0.184 45.329 45.100 0.075 0.000 0.642 88 G HN 0.312 nan 8.290 nan 0.000 0.536 89 V N 1.590 121.582 119.914 0.130 0.000 2.509 89 V HA 0.133 4.255 4.120 0.003 0.000 0.297 89 V C 1.269 177.384 176.094 0.035 0.000 1.014 89 V CA 1.134 63.486 62.300 0.087 0.000 1.127 89 V CB 1.057 32.981 31.823 0.169 0.000 0.925 89 V HN 0.344 nan 8.190 nan 0.000 0.480 90 D N 3.876 124.268 120.400 -0.013 0.000 2.262 90 D HA 0.241 4.883 4.640 0.003 0.000 0.212 90 D C 0.469 176.736 176.300 -0.055 0.000 0.964 90 D CA 0.930 54.921 54.000 -0.015 0.000 0.875 90 D CB 0.596 41.392 40.800 -0.006 0.000 0.996 90 D HN 0.445 nan 8.370 nan 0.000 0.497 91 I N 0.872 121.376 120.570 -0.110 0.000 2.569 91 I HA 0.287 4.459 4.170 0.003 0.000 0.296 91 I C -0.839 175.107 176.117 -0.285 0.000 1.028 91 I CA -0.873 60.337 61.300 -0.149 0.000 1.082 91 I CB 3.173 41.109 38.000 -0.108 0.000 1.264 91 I HN -0.396 nan 8.210 nan 0.000 0.429 92 V N 6.358 126.062 119.914 -0.351 0.000 2.444 92 V HA 0.293 4.415 4.120 0.003 0.000 0.294 92 V C -0.154 175.716 176.094 -0.374 0.000 1.022 92 V CA -0.694 61.267 62.300 -0.565 0.000 0.850 92 V CB 2.200 33.473 31.823 -0.917 0.000 0.992 92 V HN 0.389 nan 8.190 nan 0.000 0.426 93 V N 4.312 124.051 119.914 -0.292 0.000 2.389 93 V HA 0.272 4.394 4.120 0.003 0.000 0.264 93 V C 0.312 176.336 176.094 -0.117 0.000 1.049 93 V CA -0.397 61.816 62.300 -0.144 0.000 0.932 93 V CB 1.337 33.121 31.823 -0.065 0.000 1.011 93 V HN 0.908 nan 8.190 nan 0.000 0.475 94 E N 4.380 124.544 120.200 -0.060 0.000 1.963 94 E HA 0.213 4.565 4.350 0.003 0.000 0.274 94 E C 0.562 177.236 176.600 0.123 0.000 1.061 94 E CA -0.147 56.288 56.400 0.057 0.000 0.847 94 E CB 0.498 30.284 29.700 0.145 0.000 1.083 94 E HN 0.666 nan 8.360 nan 0.000 0.402 95 S N 1.445 117.226 115.700 0.136 0.000 2.661 95 S HA 0.055 4.527 4.470 0.003 0.000 0.245 95 S C 0.972 175.639 174.600 0.111 0.000 1.117 95 S CA 0.021 58.298 58.200 0.129 0.000 1.091 95 S CB -0.078 63.203 63.200 0.135 0.000 0.887 95 S HN 0.426 nan 8.310 nan 0.000 0.491 96 T N -2.681 111.929 114.554 0.094 0.000 3.044 96 T HA 0.421 4.773 4.350 0.003 0.000 0.255 96 T C 1.817 176.473 174.700 -0.073 0.000 1.073 96 T CA 0.874 62.980 62.100 0.009 0.000 1.125 96 T CB -0.504 68.318 68.868 -0.077 0.000 0.908 96 T HN 1.300 nan 8.240 nan 0.000 0.480 97 G N 1.937 110.697 108.800 -0.067 0.000 2.179 97 G HA2 -0.270 3.692 3.960 0.003 0.000 0.260 97 G HA3 -0.270 3.692 3.960 0.003 0.000 0.260 97 G C 1.124 175.923 174.900 -0.169 0.000 0.977 97 G CA 0.275 45.329 45.100 -0.076 0.000 0.641 97 G HN 0.514 nan 8.290 nan 0.000 0.533 98 R N -0.594 119.670 120.500 -0.392 0.000 2.282 98 R HA 0.316 4.658 4.340 0.003 0.000 0.195 98 R C 0.423 176.408 176.300 -0.526 0.000 0.909 98 R CA 0.321 56.075 56.100 -0.576 0.000 1.039 98 R CB -0.124 29.621 30.300 -0.925 0.000 1.015 98 R HN 0.457 nan 8.270 nan 0.000 0.513 99 F N 1.288 121.289 119.950 0.084 0.000 2.627 99 F HA 0.271 4.799 4.527 0.002 0.000 0.329 99 F C 1.110 176.964 175.800 0.090 0.000 1.378 99 F CA -0.870 57.183 58.000 0.087 0.000 1.134 99 F CB 0.404 39.474 39.000 0.117 0.000 1.229 99 F HN -0.152 nan 8.300 nan 0.000 0.537 100 T N -3.268 111.386 114.554 0.167 0.000 3.081 100 T HA 0.132 4.483 4.350 0.003 0.000 0.255 100 T C 0.689 175.459 174.700 0.117 0.000 1.113 100 T CA 0.078 62.254 62.100 0.126 0.000 1.082 100 T CB -0.052 68.859 68.868 0.071 0.000 0.939 100 T HN 0.137 nan 8.240 nan 0.000 0.506 101 K N 1.457 121.934 120.400 0.128 0.000 2.201 101 K HA 0.386 4.708 4.320 0.003 0.000 0.278 101 K C 1.217 177.881 176.600 0.107 0.000 1.027 101 K CA -0.737 55.611 56.287 0.101 0.000 0.909 101 K CB 1.425 33.977 32.500 0.088 0.000 1.062 101 K HN -0.045 nan 8.250 nan 0.000 0.465 102 R N 2.460 123.011 120.500 0.086 0.000 2.140 102 R HA -0.247 4.095 4.340 0.003 0.000 0.250 102 R C 1.204 177.546 176.300 0.070 0.000 1.150 102 R CA 2.084 58.233 56.100 0.082 0.000 0.966 102 R CB 0.056 30.397 30.300 0.069 0.000 0.869 102 R HN 0.692 nan 8.270 nan 0.000 0.445 103 E N 0.314 120.550 120.200 0.060 0.000 2.160 103 E HA -0.203 4.149 4.350 0.003 0.000 0.195 103 E C 1.079 177.692 176.600 0.022 0.000 0.991 103 E CA 1.382 57.806 56.400 0.040 0.000 0.810 103 E CB -0.269 29.454 29.700 0.039 0.000 0.742 103 E HN 0.578 nan 8.360 nan 0.000 0.466 104 D N 0.600 121.029 120.400 0.047 0.000 2.338 104 D HA 0.154 4.796 4.640 0.003 0.000 0.224 104 D C 1.934 178.199 176.300 -0.059 0.000 0.967 104 D CA 0.939 54.930 54.000 -0.016 0.000 0.896 104 D CB -0.015 40.864 40.800 0.132 0.000 1.028 104 D HN 0.191 nan 8.370 nan 0.000 0.493 105 A N 1.762 124.639 122.820 0.095 0.000 1.908 105 A HA -0.089 4.232 4.320 0.003 0.000 0.218 105 A C 2.311 179.976 177.584 0.135 0.000 1.181 105 A CA 2.046 54.189 52.037 0.177 0.000 0.627 105 A CB -0.616 18.507 19.000 0.204 0.000 0.818 105 A HN 0.227 nan 8.150 nan 0.000 0.445 106 A N -0.327 122.538 122.820 0.075 0.000 2.125 106 A HA -0.118 4.204 4.320 0.003 0.000 0.219 106 A C 1.948 179.544 177.584 0.020 0.000 1.156 106 A CA 1.569 53.649 52.037 0.071 0.000 0.671 106 A CB -0.435 18.601 19.000 0.059 0.000 0.794 106 A HN 0.580 nan 8.150 nan 0.000 0.459 107 K N -0.754 119.592 120.400 -0.090 0.000 2.281 107 K HA -0.180 4.142 4.320 0.003 0.000 0.203 107 K C 1.644 178.187 176.600 -0.095 0.000 1.046 107 K CA 1.354 57.551 56.287 -0.150 0.000 0.938 107 K CB -0.300 32.029 32.500 -0.285 0.000 0.737 107 K HN 0.632 nan 8.250 nan 0.000 0.458 108 H N 0.628 119.758 119.070 0.099 0.000 2.389 108 H HA -0.037 4.520 4.556 0.002 0.000 0.299 108 H C 2.186 177.628 175.328 0.190 0.000 1.081 108 H CA 1.015 57.201 56.048 0.230 0.000 1.345 108 H CB -0.122 29.725 29.762 0.142 0.000 1.393 108 H HN 0.143 nan 8.280 nan 0.000 0.520 109 L N 0.589 121.940 121.223 0.214 0.000 2.046 109 L HA -0.161 4.181 4.340 0.003 0.000 0.208 109 L C 2.300 179.229 176.870 0.098 0.000 1.077 109 L CA 1.307 56.225 54.840 0.130 0.000 0.747 109 L CB -0.371 41.739 42.059 0.086 0.000 0.896 109 L HN 0.234 nan 8.230 nan 0.000 0.432 110 E N 0.094 120.337 120.200 0.072 0.000 2.268 110 E HA -0.141 4.211 4.350 0.003 0.000 0.195 110 E C 1.955 178.584 176.600 0.048 0.000 0.995 110 E CA 0.887 57.310 56.400 0.038 0.000 0.836 110 E CB -0.071 29.633 29.700 0.007 0.000 0.763 110 E HN 0.475 nan 8.360 nan 0.000 0.491 111 A N -0.032 122.847 122.820 0.097 0.000 2.251 111 A HA 0.325 4.646 4.320 0.003 0.000 0.209 111 A C 1.592 179.261 177.584 0.142 0.000 1.187 111 A CA 0.722 52.813 52.037 0.090 0.000 0.823 111 A CB 0.068 19.119 19.000 0.084 0.000 0.846 111 A HN 0.311 nan 8.150 nan 0.000 0.486 112 G N -2.431 106.466 108.800 0.161 0.000 2.175 112 G HA2 0.209 4.171 3.960 0.003 0.000 0.182 112 G HA3 0.209 4.171 3.960 0.003 0.000 0.182 112 G C 0.272 175.278 174.900 0.178 0.000 1.003 112 G CA 0.003 45.193 45.100 0.149 0.000 0.666 112 G HN 1.406 nan 8.290 nan 0.000 0.506 113 A N 0.070 123.015 122.820 0.208 0.000 2.316 113 A HA 0.783 5.105 4.320 0.003 0.000 0.284 113 A C 1.130 178.752 177.584 0.063 0.000 1.115 113 A CA 0.449 52.549 52.037 0.105 0.000 0.812 113 A CB 0.653 19.653 19.000 0.000 0.000 1.064 113 A HN 0.257 nan 8.150 nan 0.000 0.489 114 K N 0.377 120.799 120.400 0.036 0.000 2.186 114 K HA 0.068 4.390 4.320 0.003 0.000 0.202 114 K C -0.037 176.614 176.600 0.085 0.000 1.052 114 K CA 0.904 57.218 56.287 0.045 0.000 0.965 114 K CB 0.071 32.599 32.500 0.046 0.000 0.746 114 K HN 0.473 nan 8.250 nan 0.000 0.457 115 K N 0.792 121.225 120.400 0.056 0.000 2.502 115 K HA 0.393 4.715 4.320 0.003 0.000 0.257 115 K C -1.196 175.406 176.600 0.003 0.000 0.938 115 K CA -0.685 55.650 56.287 0.081 0.000 0.819 115 K CB 2.772 35.320 32.500 0.080 0.000 1.333 115 K HN -0.267 nan 8.250 nan 0.000 0.434 116 V N 2.981 122.915 119.914 0.033 0.000 2.588 116 V HA 0.528 4.650 4.120 0.003 0.000 0.304 116 V C -0.295 175.797 176.094 -0.004 0.000 1.042 116 V CA -0.831 61.460 62.300 -0.014 0.000 0.877 116 V CB 1.797 33.661 31.823 0.068 0.000 0.996 116 V HN 0.602 nan 8.190 nan 0.000 0.425 117 I N 5.472 126.015 120.570 -0.045 0.000 2.382 117 I HA 0.458 4.630 4.170 0.003 0.000 0.286 117 I C -0.443 175.675 176.117 0.003 0.000 1.002 117 I CA -0.313 60.969 61.300 -0.031 0.000 1.135 117 I CB 1.653 39.612 38.000 -0.069 0.000 1.288 117 I HN 0.447 nan 8.210 nan 0.000 0.448 118 I N 5.363 125.959 120.570 0.044 0.000 2.352 118 I HA 0.078 4.250 4.170 0.003 0.000 0.290 118 I C 1.080 177.267 176.117 0.116 0.000 1.036 118 I CA -0.090 61.263 61.300 0.088 0.000 1.336 118 I CB 1.383 39.444 38.000 0.100 0.000 1.407 118 I HN 0.628 nan 8.210 nan 0.000 0.497 119 S N 5.329 121.121 115.700 0.153 0.000 3.122 119 S HA 0.599 5.071 4.470 0.003 0.000 0.249 119 S C 0.097 174.841 174.600 0.240 0.000 1.334 119 S CA -0.241 58.132 58.200 0.288 0.000 1.251 119 S CB -0.365 63.016 63.200 0.300 0.000 1.034 119 S HN 0.779 nan 8.310 nan 0.000 0.478 120 A N 0.601 123.524 122.820 0.172 0.000 2.522 120 A HA 0.719 5.041 4.320 0.003 0.000 0.291 120 A C -3.313 174.314 177.584 0.071 0.000 1.039 120 A CA -1.411 50.670 52.037 0.074 0.000 0.643 120 A CB -0.102 18.918 19.000 0.033 0.000 1.310 120 A HN 0.324 nan 8.150 nan 0.000 0.436 121 P HA 0.478 nan 4.420 nan 0.000 0.271 121 P C -0.910 176.412 177.300 0.038 0.000 1.244 121 P CA 0.225 63.344 63.100 0.031 0.000 0.793 121 P CB 0.337 32.043 31.700 0.011 0.000 0.984 122 K N 1.294 121.722 120.400 0.046 0.000 2.550 122 K HA 0.313 4.635 4.320 0.003 0.000 0.252 122 K C -0.696 175.931 176.600 0.045 0.000 0.943 122 K CA -0.575 55.735 56.287 0.040 0.000 0.806 122 K CB 1.038 33.563 32.500 0.041 0.000 1.289 122 K HN 0.298 nan 8.250 nan 0.000 0.435 123 N N 1.254 119.976 118.700 0.037 0.000 2.725 123 N HA -0.192 4.550 4.740 0.003 0.000 0.249 123 N C -0.244 175.295 175.510 0.049 0.000 1.103 123 N CA 1.301 54.375 53.050 0.041 0.000 0.707 123 N CB -0.935 37.579 38.487 0.044 0.000 1.043 123 N HN 0.813 nan 8.380 nan 0.000 0.553 124 E N 0.587 120.812 120.200 0.042 0.000 2.369 124 E HA 0.126 4.478 4.350 0.003 0.000 0.255 124 E C 0.273 176.893 176.600 0.034 0.000 1.172 124 E CA -0.064 56.362 56.400 0.044 0.000 0.932 124 E CB 0.805 30.523 29.700 0.029 0.000 1.040 124 E HN -0.052 nan 8.360 nan 0.000 0.454 125 D N 0.344 120.768 120.400 0.039 0.000 2.137 125 D HA 0.165 4.807 4.640 0.003 0.000 0.202 125 D C 0.566 176.794 176.300 -0.121 0.000 0.970 125 D CA 0.914 54.941 54.000 0.046 0.000 0.837 125 D CB 0.364 41.251 40.800 0.145 0.000 0.981 125 D HN 0.408 nan 8.370 nan 0.000 0.475 126 I N -0.411 120.040 120.570 -0.199 0.000 2.787 126 I HA 0.110 4.282 4.170 0.003 0.000 0.294 126 I C -1.419 174.614 176.117 -0.139 0.000 1.365 126 I CA -0.287 60.846 61.300 -0.278 0.000 1.029 126 I CB 2.423 40.036 38.000 -0.644 0.000 1.313 126 I HN -0.325 nan 8.210 nan 0.000 0.431 127 T N 7.504 121.998 114.554 -0.100 0.000 2.749 127 T HA 0.601 4.953 4.350 0.003 0.000 0.287 127 T C -0.399 174.258 174.700 -0.070 0.000 0.970 127 T CA -0.133 61.931 62.100 -0.061 0.000 0.980 127 T CB 0.472 69.317 68.868 -0.038 0.000 0.924 127 T HN 0.257 nan 8.240 nan 0.000 0.456 128 I N 3.144 123.671 120.570 -0.072 0.000 2.509 128 I HA 0.488 4.660 4.170 0.003 0.000 0.293 128 I C -0.696 175.368 176.117 -0.089 0.000 1.020 128 I CA -1.060 60.186 61.300 -0.090 0.000 1.088 128 I CB 2.252 40.178 38.000 -0.122 0.000 1.267 128 I HN 0.240 nan 8.210 nan 0.000 0.430 129 V N 6.680 126.538 119.914 -0.093 0.000 2.349 129 V HA 0.311 4.433 4.120 0.003 0.000 0.284 129 V C 0.335 176.359 176.094 -0.117 0.000 1.014 129 V CA -0.754 61.494 62.300 -0.087 0.000 0.826 129 V CB 1.420 33.202 31.823 -0.069 0.000 1.009 129 V HN 0.621 nan 8.190 nan 0.000 0.431 130 M N 3.059 122.574 119.600 -0.142 0.000 2.245 130 M HA 0.157 4.639 4.480 0.003 0.000 0.335 130 M C 1.586 177.815 176.300 -0.119 0.000 1.155 130 M CA 1.664 56.862 55.300 -0.170 0.000 1.055 130 M CB -0.529 31.974 32.600 -0.163 0.000 1.670 130 M HN 1.019 nan 8.290 nan 0.000 0.447 131 G N 2.186 110.910 108.800 -0.127 0.000 2.320 131 G HA2 -0.242 3.720 3.960 0.003 0.000 0.242 131 G HA3 -0.242 3.720 3.960 0.003 0.000 0.242 131 G C 0.656 175.517 174.900 -0.065 0.000 1.033 131 G CA 0.385 45.439 45.100 -0.076 0.000 0.620 131 G HN 0.536 nan 8.290 nan 0.000 0.517 132 V N 1.183 121.051 119.914 -0.077 0.000 2.581 132 V HA 0.196 4.318 4.120 0.003 0.000 0.240 132 V C 1.600 177.657 176.094 -0.062 0.000 1.054 132 V CA 2.023 64.284 62.300 -0.064 0.000 1.076 132 V CB 0.085 31.866 31.823 -0.069 0.000 0.748 132 V HN 0.807 nan 8.190 nan 0.000 0.474 133 N N 0.087 118.740 118.700 -0.078 0.000 2.193 133 N HA -0.051 4.691 4.740 0.003 0.000 0.236 133 N C 1.409 176.881 175.510 -0.063 0.000 1.347 133 N CA 0.177 53.193 53.050 -0.056 0.000 0.812 133 N CB -0.166 38.294 38.487 -0.044 0.000 1.297 133 N HN 0.463 nan 8.380 nan 0.000 0.499 134 Q N 1.580 121.291 119.800 -0.148 0.000 2.297 134 Q HA -0.196 4.146 4.340 0.003 0.000 0.208 134 Q C 0.480 176.467 176.000 -0.022 0.000 0.981 134 Q CA 1.768 57.419 55.803 -0.253 0.000 0.876 134 Q CB -0.570 27.747 28.738 -0.701 0.000 0.921 134 Q HN 0.582 nan 8.270 nan 0.000 0.446 135 D N 0.446 120.872 120.400 0.044 0.000 2.312 135 D HA -0.115 4.527 4.640 0.003 0.000 0.211 135 D C 0.742 177.140 176.300 0.164 0.000 0.964 135 D CA 0.551 54.647 54.000 0.160 0.000 0.877 135 D CB -0.062 40.794 40.800 0.094 0.000 0.924 135 D HN 0.136 nan 8.370 nan 0.000 0.515 136 K N -0.294 120.186 120.400 0.134 0.000 2.476 136 K HA 0.086 4.408 4.320 0.003 0.000 0.196 136 K C -0.054 176.692 176.600 0.244 0.000 1.025 136 K CA -0.328 56.041 56.287 0.136 0.000 1.138 136 K CB -0.360 32.184 32.500 0.073 0.000 0.860 136 K HN 0.229 nan 8.250 nan 0.000 0.515 137 Y N 0.108 120.515 120.300 0.179 0.000 2.436 137 Y HA 0.367 4.918 4.550 0.002 0.000 0.336 137 Y C -1.728 174.307 175.900 0.225 0.000 1.318 137 Y CA -1.523 56.748 58.100 0.284 0.000 1.493 137 Y CB 0.960 39.590 38.460 0.284 0.000 1.547 137 Y HN -0.044 nan 8.280 nan 0.000 0.549 138 P HA 0.252 nan 4.420 nan 0.000 0.474 138 P C -0.058 177.087 177.300 -0.257 0.000 1.161 138 P CA 0.268 63.010 63.100 -0.597 0.000 1.921 138 P CB 1.544 33.049 31.700 -0.324 0.000 1.367 139 K N 0.480 120.718 120.400 -0.270 0.000 2.128 139 K HA 0.250 4.572 4.320 0.003 0.000 0.202 139 K C 2.055 178.569 176.600 -0.144 0.000 1.050 139 K CA 1.260 57.482 56.287 -0.108 0.000 0.966 139 K CB -0.096 32.340 32.500 -0.107 0.000 0.759 139 K HN -0.030 nan 8.250 nan 0.000 0.454 140 A N 0.887 123.469 122.820 -0.397 0.000 2.030 140 A HA 0.019 4.341 4.320 0.003 0.000 0.215 140 A C 0.169 177.406 177.584 -0.578 0.000 1.164 140 A CA 0.407 52.188 52.037 -0.426 0.000 0.697 140 A CB -0.299 18.409 19.000 -0.487 0.000 0.827 140 A HN 0.274 nan 8.150 nan 0.000 0.457 141 H N -0.743 118.013 119.070 -0.523 0.000 2.556 141 H HA 0.482 5.040 4.556 0.005 0.000 0.310 141 H C 0.239 175.241 175.328 -0.542 0.000 1.057 141 H CA -0.629 55.177 56.048 -0.404 0.000 1.264 141 H CB 0.742 30.486 29.762 -0.030 0.000 1.404 141 H HN 0.388 nan 8.280 nan 0.000 0.462 142 H N 1.651 120.863 119.070 0.236 0.000 2.926 142 H HA 0.134 4.692 4.556 0.003 0.000 0.249 142 H C 0.018 175.424 175.328 0.130 0.000 0.963 142 H CA 0.209 56.355 56.048 0.164 0.000 1.158 142 H CB 0.924 30.752 29.762 0.110 0.000 1.445 142 H HN 0.268 nan 8.280 nan 0.000 0.452 143 V N 3.594 123.624 119.914 0.194 0.000 2.294 143 V HA 0.231 4.353 4.120 0.003 0.000 0.272 143 V C -0.427 175.718 176.094 0.085 0.000 1.027 143 V CA -0.340 62.041 62.300 0.135 0.000 0.823 143 V CB 0.684 32.586 31.823 0.131 0.000 1.030 143 V HN 0.071 nan 8.190 nan 0.000 0.457 144 I N 3.692 124.297 120.570 0.059 0.000 2.441 144 I HA 0.466 4.638 4.170 0.003 0.000 0.295 144 I C 0.378 176.500 176.117 0.008 0.000 0.994 144 I CA 0.105 61.413 61.300 0.012 0.000 1.144 144 I CB 2.039 40.029 38.000 -0.016 0.000 1.314 144 I HN 0.500 nan 8.210 nan 0.000 0.445 145 S N 3.981 119.680 115.700 -0.001 0.000 2.489 145 S HA 0.304 4.776 4.470 0.003 0.000 0.291 145 S C 0.469 175.073 174.600 0.007 0.000 1.151 145 S CA -0.562 57.650 58.200 0.021 0.000 1.082 145 S CB 0.547 63.763 63.200 0.026 0.000 1.019 145 S HN 0.763 nan 8.310 nan 0.000 0.492 146 N N 2.881 121.608 118.700 0.044 0.000 2.235 146 N HA 0.262 5.004 4.740 0.003 0.000 0.209 146 N C 0.461 176.054 175.510 0.139 0.000 1.122 146 N CA 0.471 53.535 53.050 0.023 0.000 0.845 146 N CB -0.033 38.412 38.487 -0.071 0.000 1.004 146 N HN 0.914 nan 8.380 nan 0.000 0.499 147 A N 0.483 123.380 122.820 0.129 0.000 6.507 147 A HA -0.222 4.100 4.320 0.003 0.000 0.242 147 A C 0.253 177.943 177.584 0.178 0.000 2.201 147 A CA 0.589 52.696 52.037 0.116 0.000 0.699 147 A CB -1.802 17.235 19.000 0.062 0.000 0.971 147 A HN 0.604 nan 8.150 nan 0.000 0.369 148 S N -1.192 114.545 115.700 0.061 0.000 2.693 148 S HA 0.465 4.937 4.470 0.003 0.000 0.276 148 S C 1.565 176.139 174.600 -0.043 0.000 1.192 148 S CA 0.135 58.297 58.200 -0.064 0.000 0.994 148 S CB 0.798 63.967 63.200 -0.053 0.000 1.012 148 S HN 2.350 nan 8.310 nan 0.000 0.550 149 C N 0.171 119.349 119.300 -0.205 0.000 2.413 149 C HA -0.033 4.429 4.460 0.003 0.000 0.276 149 C C 2.542 177.491 174.990 -0.068 0.000 1.248 149 C CA 1.158 60.178 59.018 0.003 0.000 1.742 149 C CB -2.346 25.448 27.740 0.090 0.000 2.017 149 C HN 0.912 nan 8.230 nan 0.000 0.481 150 T N 1.468 115.990 114.554 -0.054 0.000 2.674 150 T HA -0.147 4.205 4.350 0.003 0.000 0.265 150 T C 1.883 176.449 174.700 -0.222 0.000 1.039 150 T CA 2.486 64.460 62.100 -0.210 0.000 1.150 150 T CB -0.896 67.987 68.868 0.025 0.000 0.864 150 T HN 0.674 nan 8.240 nan 0.000 0.427 151 T N 2.054 116.543 114.554 -0.107 0.000 2.699 151 T HA -0.138 4.214 4.350 0.003 0.000 0.268 151 T C 1.983 176.616 174.700 -0.112 0.000 1.036 151 T CA 1.516 63.556 62.100 -0.100 0.000 1.147 151 T CB -0.563 68.275 68.868 -0.050 0.000 0.862 151 T HN 0.400 nan 8.240 nan 0.000 0.446 152 N N -0.172 118.489 118.700 -0.065 0.000 2.223 152 N HA -0.082 4.660 4.740 0.003 0.000 0.185 152 N C 2.070 177.520 175.510 -0.100 0.000 1.016 152 N CA 1.105 54.133 53.050 -0.036 0.000 0.863 152 N CB -0.279 38.263 38.487 0.093 0.000 0.983 152 N HN 0.456 nan 8.380 nan 0.000 0.429 153 C N -0.445 118.709 119.300 -0.242 0.000 2.500 153 C HA 0.148 4.610 4.460 0.003 0.000 0.279 153 C C 2.404 177.332 174.990 -0.103 0.000 1.288 153 C CA 0.168 59.036 59.018 -0.250 0.000 1.710 153 C CB -1.098 26.180 27.740 -0.769 0.000 2.052 153 C HN 0.465 nan 8.230 nan 0.000 0.488 154 L N 2.122 123.202 121.223 -0.239 0.000 2.072 154 L HA 0.222 4.563 4.340 0.003 0.000 0.205 154 L C 2.650 179.153 176.870 -0.612 0.000 1.079 154 L CA 2.408 56.964 54.840 -0.473 0.000 0.752 154 L CB -1.081 40.778 42.059 -0.333 0.000 0.906 154 L HN 0.366 nan 8.230 nan 0.000 0.436 155 A N 0.979 123.604 122.820 -0.325 0.000 1.883 155 A HA -0.099 4.223 4.320 0.003 0.000 0.217 155 A C 0.057 177.519 177.584 -0.204 0.000 1.186 155 A CA 1.896 53.782 52.037 -0.251 0.000 0.624 155 A CB -2.226 16.682 19.000 -0.153 0.000 0.822 155 A HN 0.515 nan 8.150 nan 0.000 0.444 156 P HA -0.174 nan 4.420 nan 0.000 0.216 156 P C 1.347 178.679 177.300 0.053 0.000 1.150 156 P CA 1.585 64.674 63.100 -0.018 0.000 0.837 156 P CB -0.303 31.418 31.700 0.035 0.000 0.786 157 F N -1.287 118.664 119.950 0.002 0.000 2.714 157 F HA 0.579 5.110 4.527 0.006 0.000 0.294 157 F C 2.054 177.876 175.800 0.037 0.000 1.120 157 F CA 0.175 58.191 58.000 0.026 0.000 1.398 157 F CB -1.295 37.727 39.000 0.036 0.000 1.120 157 F HN -0.157 nan 8.300 nan 0.000 0.589 158 A N 1.550 124.093 122.820 -0.462 0.000 1.968 158 A HA -0.086 4.236 4.320 0.003 0.000 0.217 158 A C 2.410 179.960 177.584 -0.056 0.000 1.169 158 A CA 1.400 53.263 52.037 -0.289 0.000 0.638 158 A CB -0.679 18.082 19.000 -0.397 0.000 0.812 158 A HN 0.444 nan 8.150 nan 0.000 0.446 159 K N 0.164 120.528 120.400 -0.060 0.000 2.002 159 K HA -0.109 4.213 4.320 0.003 0.000 0.209 159 K C 1.829 178.459 176.600 0.050 0.000 1.048 159 K CA 1.865 58.153 56.287 0.002 0.000 0.930 159 K CB -0.392 32.095 32.500 -0.023 0.000 0.714 159 K HN 0.208 nan 8.250 nan 0.000 0.438 160 V N 2.284 122.230 119.914 0.053 0.000 2.255 160 V HA -0.275 3.847 4.120 0.003 0.000 0.247 160 V C 2.522 178.622 176.094 0.010 0.000 1.051 160 V CA 1.773 64.093 62.300 0.034 0.000 1.018 160 V CB -0.442 31.434 31.823 0.087 0.000 0.641 160 V HN 0.344 nan 8.190 nan 0.000 0.445 161 L N -0.744 120.567 121.223 0.147 0.000 2.127 161 L HA -0.242 4.100 4.340 0.003 0.000 0.211 161 L C 2.541 179.503 176.870 0.153 0.000 1.089 161 L CA 2.020 57.014 54.840 0.256 0.000 0.757 161 L CB -0.693 41.582 42.059 0.360 0.000 0.899 161 L HN 0.484 nan 8.230 nan 0.000 0.434 162 H N 0.220 119.305 119.070 0.025 0.000 2.307 162 H HA -0.120 4.440 4.556 0.006 0.000 0.303 162 H C 2.164 177.455 175.328 -0.062 0.000 1.073 162 H CA 1.742 57.790 56.048 -0.000 0.000 1.338 162 H CB 0.178 29.932 29.762 -0.012 0.000 1.389 162 H HN 0.233 nan 8.280 nan 0.000 0.503 163 E N -0.294 119.856 120.200 -0.083 0.000 2.085 163 E HA -0.246 4.106 4.350 0.003 0.000 0.194 163 E C 2.213 178.655 176.600 -0.264 0.000 0.994 163 E CA 1.384 57.696 56.400 -0.147 0.000 0.801 163 E CB 0.019 29.672 29.700 -0.079 0.000 0.743 163 E HN 0.453 nan 8.360 nan 0.000 0.453 164 Q N -0.871 118.682 119.800 -0.411 0.000 2.089 164 Q HA -0.026 4.316 4.340 0.003 0.000 0.195 164 Q C 1.237 176.774 176.000 -0.771 0.000 0.963 164 Q CA 1.280 56.657 55.803 -0.710 0.000 0.834 164 Q CB 0.236 28.273 28.738 -1.168 0.000 0.906 164 Q HN 0.254 nan 8.270 nan 0.000 0.452 165 F N -2.027 117.886 119.950 -0.062 0.000 2.740 165 F HA 0.462 4.990 4.527 0.002 0.000 0.304 165 F C 0.735 176.468 175.800 -0.111 0.000 1.098 165 F CA 0.252 58.215 58.000 -0.061 0.000 1.258 165 F CB 0.333 39.323 39.000 -0.017 0.000 1.061 165 F HN -0.035 nan 8.300 nan 0.000 0.598 166 G N 2.370 111.105 108.800 -0.108 0.000 3.421 166 G HA2 -0.199 3.763 3.960 0.003 0.000 0.656 166 G HA3 -0.199 3.763 3.960 0.003 0.000 0.656 166 G C -0.642 174.279 174.900 0.034 0.000 1.007 166 G CA -0.839 44.097 45.100 -0.274 0.000 0.811 166 G HN 0.211 nan 8.290 nan 0.000 0.433 167 I N 2.959 123.692 120.570 0.273 0.000 2.352 167 I HA 0.148 4.320 4.170 0.003 0.000 0.290 167 I C 1.796 178.034 176.117 0.201 0.000 1.036 167 I CA -0.812 60.654 61.300 0.276 0.000 1.336 167 I CB 1.268 39.444 38.000 0.293 0.000 1.407 167 I HN 0.313 nan 8.210 nan 0.000 0.497 168 V N 6.434 126.417 119.914 0.116 0.000 2.302 168 V HA -0.014 4.108 4.120 0.003 0.000 0.243 168 V C 0.742 176.871 176.094 0.058 0.000 1.036 168 V CA 1.301 63.649 62.300 0.079 0.000 1.020 168 V CB -0.541 31.314 31.823 0.053 0.000 0.657 168 V HN 0.910 nan 8.190 nan 0.000 0.453 169 R N -1.164 119.365 120.500 0.049 0.000 2.709 169 R HA 0.640 4.982 4.340 0.003 0.000 0.270 169 R C -0.751 175.567 176.300 0.029 0.000 1.038 169 R CA -0.343 55.774 56.100 0.029 0.000 0.872 169 R CB 1.518 31.830 30.300 0.019 0.000 1.259 169 R HN 0.219 nan 8.270 nan 0.000 0.473 170 G N 1.361 110.171 108.800 0.017 0.000 2.698 170 G HA2 0.601 4.563 3.960 0.003 0.000 0.293 170 G HA3 0.601 4.563 3.960 0.003 0.000 0.293 170 G C -1.340 173.565 174.900 0.008 0.000 1.437 170 G CA -0.860 44.252 45.100 0.019 0.000 0.852 170 G HN 0.267 nan 8.290 nan 0.000 0.499 171 M N 0.655 120.263 119.600 0.013 0.000 2.602 171 M HA 0.702 5.184 4.480 0.003 0.000 0.312 171 M C -0.394 175.914 176.300 0.014 0.000 1.181 171 M CA -0.791 54.514 55.300 0.008 0.000 0.910 171 M CB 1.940 34.544 32.600 0.007 0.000 1.723 171 M HN 0.824 nan 8.290 nan 0.000 0.459 172 M N 0.473 120.080 119.600 0.011 0.000 2.470 172 M HA 0.723 5.205 4.480 0.003 0.000 0.285 172 M C -1.473 174.839 176.300 0.021 0.000 1.213 172 M CA -0.175 55.137 55.300 0.021 0.000 0.901 172 M CB 2.427 35.040 32.600 0.021 0.000 1.718 172 M HN 0.426 nan 8.290 nan 0.000 0.469 173 T N 1.266 115.836 114.554 0.026 0.000 2.881 173 T HA 0.623 4.975 4.350 0.003 0.000 0.290 173 T C -1.189 173.539 174.700 0.047 0.000 1.000 173 T CA -0.586 61.531 62.100 0.028 0.000 0.978 173 T CB 1.820 70.696 68.868 0.014 0.000 0.997 173 T HN 0.812 nan 8.240 nan 0.000 0.443 174 T N 2.444 117.045 114.554 0.078 0.000 2.779 174 T HA 0.509 4.861 4.350 0.003 0.000 0.280 174 T C -0.515 174.248 174.700 0.106 0.000 0.987 174 T CA -0.481 61.696 62.100 0.128 0.000 0.966 174 T CB 0.425 69.443 68.868 0.250 0.000 0.933 174 T HN 0.326 nan 8.240 nan 0.000 0.442 175 V N 7.594 127.535 119.914 0.045 0.000 2.339 175 V HA 0.312 4.433 4.120 0.003 0.000 0.261 175 V C 0.319 176.430 176.094 0.029 0.000 1.058 175 V CA -0.671 61.646 62.300 0.028 0.000 0.897 175 V CB 0.106 31.915 31.823 -0.023 0.000 1.052 175 V HN 0.804 nan 8.190 nan 0.000 0.480 176 H N 2.743 121.798 119.070 -0.025 0.000 2.472 176 H HA 0.469 5.029 4.556 0.006 0.000 0.338 176 H C 0.175 175.471 175.328 -0.053 0.000 1.133 176 H CA -0.330 55.689 56.048 -0.049 0.000 1.216 176 H CB 2.113 31.875 29.762 0.000 0.000 1.497 176 H HN 0.590 nan 8.280 nan 0.000 0.500 177 S N 2.523 118.231 115.700 0.013 0.000 2.596 177 S HA 0.051 4.523 4.470 0.003 0.000 0.260 177 S C -0.509 174.181 174.600 0.150 0.000 1.336 177 S CA -0.404 57.764 58.200 -0.053 0.000 0.993 177 S CB 0.109 63.178 63.200 -0.217 0.000 0.923 177 S HN 0.482 nan 8.310 nan 0.000 0.567 178 Y N -0.184 120.178 120.300 0.103 0.000 2.301 178 Y HA 0.647 5.198 4.550 0.002 0.000 0.328 178 Y C 0.610 176.553 175.900 0.072 0.000 1.242 178 Y CA -1.096 57.045 58.100 0.068 0.000 1.323 178 Y CB -0.281 38.197 38.460 0.029 0.000 1.266 178 Y HN 0.618 nan 8.280 nan 0.000 0.527 179 T N -1.984 112.744 114.554 0.290 0.000 2.910 179 T HA 0.307 4.659 4.350 0.003 0.000 0.287 179 T C 0.367 175.166 174.700 0.165 0.000 1.050 179 T CA -1.038 61.181 62.100 0.198 0.000 1.011 179 T CB 1.178 70.112 68.868 0.109 0.000 1.195 179 T HN 0.623 nan 8.240 nan 0.000 0.540 180 N N 0.388 119.160 118.700 0.120 0.000 2.585 180 N HA -0.073 4.669 4.740 0.003 0.000 0.188 180 N C 0.930 176.485 175.510 0.073 0.000 1.102 180 N CA 0.699 53.801 53.050 0.087 0.000 0.920 180 N CB -0.339 38.189 38.487 0.069 0.000 0.963 180 N HN 0.727 nan 8.380 nan 0.000 0.447 181 D N -0.081 120.370 120.400 0.085 0.000 2.347 181 D HA 0.011 4.653 4.640 0.003 0.000 0.213 181 D C 0.331 176.747 176.300 0.194 0.000 0.985 181 D CA 0.484 54.557 54.000 0.122 0.000 0.879 181 D CB 0.444 41.308 40.800 0.107 0.000 0.919 181 D HN 0.273 nan 8.370 nan 0.000 0.526 182 Q N -0.261 119.595 119.800 0.094 0.000 2.169 182 Q HA 0.454 4.796 4.340 0.003 0.000 0.234 182 Q C -0.222 175.794 176.000 0.028 0.000 0.980 182 Q CA -0.880 54.941 55.803 0.030 0.000 0.941 182 Q CB 1.182 29.904 28.738 -0.026 0.000 1.199 182 Q HN -0.070 nan 8.270 nan 0.000 0.496 183 R N 0.769 121.263 120.500 -0.010 0.000 2.604 183 R HA 0.337 4.679 4.340 0.003 0.000 0.287 183 R C 0.995 177.247 176.300 -0.080 0.000 0.970 183 R CA -0.310 55.780 56.100 -0.015 0.000 0.946 183 R CB 0.612 30.922 30.300 0.017 0.000 1.127 183 R HN 0.674 nan 8.270 nan 0.000 0.473 184 I N 0.490 121.014 120.570 -0.078 0.000 2.439 184 I HA -0.019 4.153 4.170 0.003 0.000 0.251 184 I C 0.710 176.779 176.117 -0.080 0.000 1.139 184 I CA 1.175 62.411 61.300 -0.108 0.000 1.438 184 I CB -0.091 37.862 38.000 -0.079 0.000 1.085 184 I HN 0.153 nan 8.210 nan 0.000 0.427 185 L N -0.124 121.069 121.223 -0.050 0.000 2.376 185 L HA 0.383 4.725 4.340 0.003 0.000 0.258 185 L C -1.048 175.808 176.870 -0.024 0.000 1.013 185 L CA -1.124 53.695 54.840 -0.036 0.000 0.822 185 L CB 1.985 44.028 42.059 -0.026 0.000 1.388 185 L HN -0.129 nan 8.230 nan 0.000 0.413 186 D N 2.175 122.564 120.400 -0.019 0.000 2.570 186 D HA 0.352 4.994 4.640 0.003 0.000 0.243 186 D C -0.162 176.138 176.300 0.000 0.000 1.171 186 D CA 0.725 54.719 54.000 -0.010 0.000 0.879 186 D CB 0.775 41.570 40.800 -0.010 0.000 1.143 186 D HN 0.638 nan 8.370 nan 0.000 0.511 187 A N 1.965 124.793 122.820 0.013 0.000 2.599 187 A HA 0.586 4.908 4.320 0.003 0.000 0.290 187 A C 0.135 177.746 177.584 0.044 0.000 1.101 187 A CA -0.795 51.254 52.037 0.021 0.000 0.674 187 A CB 0.903 19.914 19.000 0.018 0.000 1.277 187 A HN 0.358 nan 8.150 nan 0.000 0.419 191 K N 0.629 121.085 120.400 0.093 0.000 2.148 191 K HA -0.055 4.267 4.320 0.003 0.000 0.204 191 K C 0.357 177.059 176.600 0.171 0.000 1.050 191 K CA 0.807 57.154 56.287 0.101 0.000 0.942 191 K CB 0.043 32.567 32.500 0.040 0.000 0.724 191 K HN 0.377 nan 8.250 nan 0.000 0.446 192 D N 1.028 121.635 120.400 0.345 0.000 2.396 192 D HA 0.089 4.730 4.640 0.003 0.000 0.225 192 D C 1.021 177.327 176.300 0.009 0.000 1.121 192 D CA -0.126 53.938 54.000 0.106 0.000 0.853 192 D CB 0.682 41.481 40.800 -0.002 0.000 1.043 192 D HN -0.092 nan 8.370 nan 0.000 0.500 193 L N 3.407 124.638 121.223 0.013 0.000 2.353 193 L HA -0.115 4.227 4.340 0.003 0.000 0.220 193 L C 2.347 179.189 176.870 -0.046 0.000 1.133 193 L CA 0.588 55.425 54.840 -0.004 0.000 0.798 193 L CB -0.119 41.943 42.059 0.005 0.000 0.922 193 L HN 0.260 nan 8.230 nan 0.000 0.445 194 R N 0.257 120.711 120.500 -0.076 0.000 2.066 194 R HA 0.003 4.345 4.340 0.003 0.000 0.224 194 R C 2.121 178.331 176.300 -0.149 0.000 1.122 194 R CA 0.729 56.777 56.100 -0.086 0.000 0.974 194 R CB -0.363 29.893 30.300 -0.074 0.000 0.871 194 R HN 0.341 nan 8.270 nan 0.000 0.435 195 R N 0.877 121.209 120.500 -0.280 0.000 2.328 195 R HA 0.049 4.391 4.340 0.003 0.000 0.207 195 R C 1.839 177.887 176.300 -0.420 0.000 1.056 195 R CA 0.738 56.565 56.100 -0.454 0.000 1.016 195 R CB -0.117 29.672 30.300 -0.852 0.000 0.872 195 R HN 0.165 nan 8.270 nan 0.000 0.471 196 A N 1.079 123.761 122.820 -0.231 0.000 2.167 196 A HA -0.004 4.318 4.320 0.003 0.000 0.214 196 A C 0.623 178.185 177.584 -0.037 0.000 1.151 196 A CA 0.416 52.430 52.037 -0.038 0.000 0.735 196 A CB 0.095 19.117 19.000 0.036 0.000 0.802 196 A HN 0.013 nan 8.150 nan 0.000 0.467 197 R N -0.252 120.209 120.500 -0.065 0.000 2.500 197 R HA 0.494 4.836 4.340 0.003 0.000 0.275 197 R C 0.229 176.494 176.300 -0.059 0.000 1.051 197 R CA 0.084 56.155 56.100 -0.049 0.000 1.088 197 R CB -0.032 30.242 30.300 -0.044 0.000 1.063 197 R HN 0.179 nan 8.270 nan 0.000 0.511 198 A N 1.898 124.686 122.820 -0.052 0.000 2.532 198 A HA 0.142 4.464 4.320 0.003 0.000 0.269 198 A C 1.527 179.058 177.584 -0.088 0.000 1.079 198 A CA 0.749 52.745 52.037 -0.068 0.000 0.800 198 A CB -0.391 18.578 19.000 -0.051 0.000 1.000 198 A HN 0.853 nan 8.150 nan 0.000 0.522 199 A N 3.470 126.204 122.820 -0.144 0.000 1.892 199 A HA 0.031 4.353 4.320 0.003 0.000 0.218 199 A C 2.147 179.633 177.584 -0.164 0.000 1.188 199 A CA 2.141 54.059 52.037 -0.198 0.000 0.631 199 A CB -0.616 18.139 19.000 -0.407 0.000 0.822 199 A HN 1.848 nan 8.150 nan 0.000 0.447 200 A N -1.545 121.154 122.820 -0.203 0.000 2.302 200 A HA 0.244 4.566 4.320 0.003 0.000 0.219 200 A C 1.371 178.954 177.584 -0.001 0.000 1.243 200 A CA 0.623 52.624 52.037 -0.060 0.000 0.856 200 A CB -0.099 18.855 19.000 -0.077 0.000 0.893 200 A HN 0.411 nan 8.150 nan 0.000 0.491 201 E N -0.603 119.588 120.200 -0.016 0.000 2.514 201 E HA 0.194 4.546 4.350 0.003 0.000 0.215 201 E C -0.364 176.240 176.600 0.006 0.000 0.946 201 E CA 0.361 56.759 56.400 -0.003 0.000 1.038 201 E CB 0.739 30.429 29.700 -0.016 0.000 1.069 201 E HN 0.401 nan 8.360 nan 0.000 0.503 202 S N -0.065 115.641 115.700 0.010 0.000 2.638 202 S HA 0.529 5.001 4.470 0.003 0.000 0.274 202 S C -0.307 174.308 174.600 0.025 0.000 1.157 202 S CA -0.662 57.546 58.200 0.012 0.000 0.826 202 S CB 1.820 65.019 63.200 -0.002 0.000 1.139 202 S HN -0.009 nan 8.310 nan 0.000 0.474 203 I N 1.881 122.463 120.570 0.019 0.000 2.325 203 I HA 0.371 4.543 4.170 0.003 0.000 0.291 203 I C -0.944 175.180 176.117 0.011 0.000 1.019 203 I CA -0.110 61.204 61.300 0.023 0.000 1.302 203 I CB 0.458 38.469 38.000 0.018 0.000 1.401 203 I HN 0.398 nan 8.210 nan 0.000 0.485 204 I N 9.008 129.585 120.570 0.012 0.000 2.390 204 I HA 0.324 4.496 4.170 0.003 0.000 0.283 204 I C -2.400 173.711 176.117 -0.009 0.000 1.016 204 I CA -2.001 59.295 61.300 -0.007 0.000 1.151 204 I CB 1.359 39.347 38.000 -0.020 0.000 1.293 204 I HN 0.232 nan 8.210 nan 0.000 0.458 205 P HA 0.230 nan 4.420 nan 0.000 0.275 205 P C -0.317 176.969 177.300 -0.024 0.000 1.227 205 P CA 0.014 63.108 63.100 -0.011 0.000 0.781 205 P CB 1.179 32.873 31.700 -0.009 0.000 0.906 206 T N -0.039 114.501 114.554 -0.024 0.000 2.739 206 T HA 0.546 4.898 4.350 0.003 0.000 0.303 206 T C -0.796 173.889 174.700 -0.025 0.000 1.389 206 T CA -0.471 61.608 62.100 -0.035 0.000 1.001 206 T CB 0.595 69.428 68.868 -0.058 0.000 1.436 206 T HN 0.415 nan 8.240 nan 0.000 0.500 207 T N -0.198 114.341 114.554 -0.025 0.000 2.847 207 T HA 0.698 5.050 4.350 0.003 0.000 0.279 207 T C -0.002 174.685 174.700 -0.021 0.000 0.984 207 T CA -0.532 61.558 62.100 -0.017 0.000 0.988 207 T CB 1.390 70.251 68.868 -0.012 0.000 1.040 207 T HN 0.743 nan 8.240 nan 0.000 0.528 208 T N -1.354 113.192 114.554 -0.014 0.000 2.923 208 T HA 0.605 4.957 4.350 0.003 0.000 0.311 208 T C 0.740 175.432 174.700 -0.013 0.000 1.183 208 T CA -0.118 61.973 62.100 -0.015 0.000 1.020 208 T CB 1.272 70.138 68.868 -0.003 0.000 1.165 208 T HN 0.912 nan 8.240 nan 0.000 0.482 209 G N 0.893 109.683 108.800 -0.016 0.000 3.192 209 G HA2 0.427 4.389 3.960 0.003 0.000 0.239 209 G HA3 0.427 4.389 3.960 0.003 0.000 0.239 209 G C 1.553 176.439 174.900 -0.023 0.000 1.084 209 G CA 0.724 45.814 45.100 -0.017 0.000 0.784 209 G HN 0.975 nan 8.290 nan 0.000 0.540 210 A N 1.542 124.348 122.820 -0.023 0.000 1.927 210 A HA 0.064 4.386 4.320 0.003 0.000 0.220 210 A C 2.753 180.307 177.584 -0.050 0.000 1.185 210 A CA 2.527 54.542 52.037 -0.036 0.000 0.639 210 A CB -0.743 18.239 19.000 -0.031 0.000 0.820 210 A HN 0.794 nan 8.150 nan 0.000 0.451 211 A N -0.197 122.597 122.820 -0.042 0.000 1.877 211 A HA -0.178 4.144 4.320 0.003 0.000 0.216 211 A C 2.108 179.660 177.584 -0.053 0.000 1.186 211 A CA 1.824 53.831 52.037 -0.051 0.000 0.620 211 A CB -0.441 18.538 19.000 -0.035 0.000 0.822 211 A HN 0.596 nan 8.150 nan 0.000 0.443 212 K N -0.225 120.151 120.400 -0.040 0.000 2.155 212 K HA 0.110 4.432 4.320 0.003 0.000 0.203 212 K C 2.065 178.639 176.600 -0.044 0.000 1.052 212 K CA 0.857 57.121 56.287 -0.039 0.000 0.948 212 K CB -0.257 32.227 32.500 -0.027 0.000 0.728 212 K HN 0.398 nan 8.250 nan 0.000 0.448 213 A N 1.358 124.153 122.820 -0.042 0.000 2.121 213 A HA -0.060 4.262 4.320 0.003 0.000 0.218 213 A C 2.229 179.779 177.584 -0.057 0.000 1.154 213 A CA 0.837 52.849 52.037 -0.042 0.000 0.679 213 A CB -0.495 18.485 19.000 -0.033 0.000 0.795 213 A HN 0.058 nan 8.150 nan 0.000 0.458 214 V N -0.273 119.596 119.914 -0.075 0.000 2.594 214 V HA -0.248 3.874 4.120 0.003 0.000 0.253 214 V C 2.932 178.972 176.094 -0.089 0.000 1.069 214 V CA 1.601 63.843 62.300 -0.096 0.000 1.082 214 V CB -1.061 30.686 31.823 -0.127 0.000 0.680 214 V HN 0.611 nan 8.190 nan 0.000 0.469 215 A N -0.168 122.606 122.820 -0.076 0.000 2.019 215 A HA -0.137 4.185 4.320 0.003 0.000 0.219 215 A C 2.182 179.731 177.584 -0.058 0.000 1.164 215 A CA 1.509 53.505 52.037 -0.070 0.000 0.644 215 A CB -0.425 18.541 19.000 -0.056 0.000 0.805 215 A HN 0.532 nan 8.150 nan 0.000 0.449 216 L N -0.414 120.778 121.223 -0.051 0.000 2.093 216 L HA -0.123 4.219 4.340 0.003 0.000 0.208 216 L C 2.451 179.292 176.870 -0.049 0.000 1.085 216 L CA 1.559 56.373 54.840 -0.044 0.000 0.755 216 L CB -0.372 41.664 42.059 -0.039 0.000 0.904 216 L HN 0.476 nan 8.230 nan 0.000 0.435 217 V N -3.948 115.931 119.914 -0.058 0.000 3.565 217 V HA 0.177 4.299 4.120 0.003 0.000 0.260 217 V C 0.728 176.784 176.094 -0.063 0.000 1.231 217 V CA 0.121 62.385 62.300 -0.060 0.000 1.100 217 V CB 0.504 32.286 31.823 -0.067 0.000 0.807 217 V HN 0.199 nan 8.190 nan 0.000 0.454 218 L N 1.088 122.265 121.223 -0.076 0.000 2.480 218 L HA 0.523 4.865 4.340 0.003 0.000 0.253 218 L C -1.880 174.934 176.870 -0.094 0.000 1.324 218 L CA -1.139 53.647 54.840 -0.090 0.000 0.916 218 L CB 1.976 43.961 42.059 -0.124 0.000 1.160 218 L HN 0.009 nan 8.230 nan 0.000 0.503 219 P HA -0.202 nan 4.420 nan 0.000 0.218 219 P C 0.715 177.975 177.300 -0.067 0.000 1.146 219 P CA 1.219 64.286 63.100 -0.055 0.000 0.820 219 P CB 0.335 32.016 31.700 -0.033 0.000 0.778 220 E N -0.639 119.508 120.200 -0.089 0.000 2.204 220 E HA -0.074 4.278 4.350 0.003 0.000 0.194 220 E C 1.406 177.904 176.600 -0.169 0.000 0.989 220 E CA 0.730 57.069 56.400 -0.102 0.000 0.824 220 E CB -0.862 28.786 29.700 -0.087 0.000 0.756 220 E HN 0.293 nan 8.360 nan 0.000 0.477 221 L N 0.693 121.788 121.223 -0.214 0.000 2.653 221 L HA 0.148 4.489 4.340 0.003 0.000 0.232 221 L C 0.672 177.474 176.870 -0.114 0.000 1.169 221 L CA -0.206 54.511 54.840 -0.205 0.000 0.951 221 L CB -0.159 41.757 42.059 -0.239 0.000 1.181 221 L HN -0.012 nan 8.230 nan 0.000 0.460 222 K N 0.513 120.863 120.400 -0.084 0.000 2.401 222 K HA 0.225 4.547 4.320 0.003 0.000 0.278 222 K C 1.255 177.831 176.600 -0.041 0.000 1.018 222 K CA 0.839 57.093 56.287 -0.055 0.000 0.981 222 K CB 0.649 33.124 32.500 -0.041 0.000 0.933 222 K HN 0.201 nan 8.250 nan 0.000 0.477 223 G N 3.183 111.963 108.800 -0.033 0.000 2.189 223 G HA2 -0.338 3.624 3.960 0.003 0.000 0.267 223 G HA3 -0.338 3.624 3.960 0.003 0.000 0.267 223 G C 0.721 175.608 174.900 -0.021 0.000 0.975 223 G CA 0.918 46.005 45.100 -0.023 0.000 0.644 223 G HN 0.732 nan 8.290 nan 0.000 0.537 224 K N -0.876 119.506 120.400 -0.031 0.000 2.284 224 K HA 0.419 4.740 4.320 0.003 0.000 0.198 224 K C 1.089 177.675 176.600 -0.022 0.000 1.048 224 K CA 0.360 56.633 56.287 -0.023 0.000 0.987 224 K CB 0.303 32.784 32.500 -0.031 0.000 0.800 224 K HN 0.393 nan 8.250 nan 0.000 0.486 225 L N 0.335 121.537 121.223 -0.034 0.000 2.301 225 L HA 0.417 4.759 4.340 0.003 0.000 0.264 225 L C -0.518 176.336 176.870 -0.027 0.000 1.016 225 L CA -1.114 53.707 54.840 -0.032 0.000 0.821 225 L CB 1.635 43.664 42.059 -0.051 0.000 1.346 225 L HN -0.020 nan 8.230 nan 0.000 0.429 226 N N -0.822 117.865 118.700 -0.021 0.000 3.127 226 N HA 0.749 5.491 4.740 0.003 0.000 0.239 226 N C -1.295 174.208 175.510 -0.012 0.000 1.407 226 N CA 0.064 53.105 53.050 -0.016 0.000 0.891 226 N CB 2.554 41.034 38.487 -0.011 0.000 1.447 226 N HN 0.817 nan 8.380 nan 0.000 0.507 227 G N -0.339 108.455 108.800 -0.009 0.000 2.488 227 G HA2 0.618 4.579 3.960 0.003 0.000 0.301 227 G HA3 0.618 4.579 3.960 0.003 0.000 0.301 227 G C -1.397 173.504 174.900 0.001 0.000 1.339 227 G CA -0.310 44.789 45.100 -0.002 0.000 0.803 227 G HN 0.723 nan 8.290 nan 0.000 0.482 228 M N -1.429 118.176 119.600 0.008 0.000 2.843 228 M HA 0.914 5.396 4.480 0.003 0.000 0.273 228 M C -1.153 175.159 176.300 0.020 0.000 1.286 228 M CA -1.081 54.224 55.300 0.008 0.000 0.807 228 M CB 1.852 34.455 32.600 0.004 0.000 1.684 228 M HN 1.623 nan 8.290 nan 0.000 0.458 229 A N 1.110 123.939 122.820 0.015 0.000 2.454 229 A HA 0.912 5.234 4.320 0.003 0.000 0.302 229 A C -1.467 176.131 177.584 0.023 0.000 1.079 229 A CA -0.813 51.242 52.037 0.030 0.000 0.731 229 A CB 2.221 21.226 19.000 0.008 0.000 1.299 229 A HN 0.938 nan 8.150 nan 0.000 0.413 230 M N 2.532 122.159 119.600 0.045 0.000 2.067 230 M HA 0.333 4.815 4.480 0.003 0.000 0.286 230 M C -0.640 175.697 176.300 0.062 0.000 0.922 230 M CA -0.466 54.856 55.300 0.037 0.000 0.937 230 M CB 1.492 34.109 32.600 0.028 0.000 1.550 230 M HN 0.630 nan 8.290 nan 0.000 0.433 231 R N 2.493 123.024 120.500 0.050 0.000 2.298 231 R HA 0.541 4.883 4.340 0.003 0.000 0.310 231 R C -0.539 175.816 176.300 0.091 0.000 1.068 231 R CA -0.224 55.925 56.100 0.083 0.000 0.957 231 R CB 0.537 30.871 30.300 0.056 0.000 1.003 231 R HN 0.580 nan 8.270 nan 0.000 0.454 232 V N 0.530 120.512 119.914 0.113 0.000 3.046 232 V HA 0.531 4.653 4.120 0.003 0.000 0.316 232 V C -2.378 173.820 176.094 0.173 0.000 1.104 232 V CA -2.728 59.635 62.300 0.105 0.000 1.006 232 V CB 2.285 34.144 31.823 0.061 0.000 1.058 232 V HN 0.438 nan 8.190 nan 0.000 0.440 233 P HA 0.170 nan 4.420 nan 0.000 0.246 233 P C -0.164 177.231 177.300 0.159 0.000 1.675 233 P CA 0.562 63.830 63.100 0.280 0.000 0.908 233 P CB -0.885 30.918 31.700 0.171 0.000 1.890 234 T N -3.578 110.926 114.554 -0.085 0.000 2.876 234 T HA 0.418 4.770 4.350 0.003 0.000 0.289 234 T C -2.154 172.098 174.700 -0.747 0.000 1.014 234 T CA -2.465 59.486 62.100 -0.248 0.000 0.986 234 T CB 2.447 71.232 68.868 -0.138 0.000 1.021 234 T HN -0.176 nan 8.240 nan 0.000 0.458 235 P HA 0.054 nan 4.420 nan 0.000 0.220 235 P C 0.094 177.158 177.300 -0.393 0.000 1.152 235 P CA 0.779 63.496 63.100 -0.638 0.000 0.812 235 P CB 0.148 31.700 31.700 -0.246 0.000 0.792 236 N N -1.869 116.664 118.700 -0.278 0.000 2.823 236 N HA 0.369 5.111 4.740 0.003 0.000 0.251 236 N C -1.906 173.506 175.510 -0.162 0.000 1.392 236 N CA -0.484 52.458 53.050 -0.180 0.000 0.864 236 N CB 1.382 39.791 38.487 -0.131 0.000 1.481 236 N HN -0.278 nan 8.380 nan 0.000 0.508 237 V N 0.180 119.995 119.914 -0.164 0.000 3.288 237 V HA -0.074 4.048 4.120 0.003 0.000 0.473 237 V C -0.761 175.156 176.094 -0.297 0.000 0.682 237 V CA 0.143 62.344 62.300 -0.165 0.000 2.015 237 V CB -1.486 30.317 31.823 -0.033 0.000 2.472 237 V HN 0.797 nan 8.190 nan 0.000 0.499 238 S N 2.453 117.801 115.700 -0.587 0.000 2.740 238 S HA 0.936 5.408 4.470 0.003 0.000 0.300 238 S C -0.534 173.723 174.600 -0.573 0.000 1.147 238 S CA -0.355 57.406 58.200 -0.733 0.000 0.871 238 S CB 2.591 64.990 63.200 -1.335 0.000 1.173 238 S HN 1.735 nan 8.310 nan 0.000 0.510 239 V N 1.352 121.071 119.914 -0.326 0.000 2.733 239 V HA 0.601 4.723 4.120 0.003 0.000 0.306 239 V C -1.410 174.698 176.094 0.023 0.000 1.084 239 V CA -0.475 61.700 62.300 -0.209 0.000 0.905 239 V CB 1.794 33.222 31.823 -0.658 0.000 1.010 239 V HN 0.694 nan 8.190 nan 0.000 0.424 240 V N 5.222 125.217 119.914 0.134 0.000 2.481 240 V HA 0.498 4.620 4.120 0.003 0.000 0.286 240 V C -0.461 175.642 176.094 0.015 0.000 1.042 240 V CA -0.253 62.126 62.300 0.131 0.000 0.928 240 V CB 1.790 33.726 31.823 0.188 0.000 0.986 240 V HN 0.967 nan 8.190 nan 0.000 0.462 241 D N 4.420 124.832 120.400 0.020 0.000 2.454 241 D HA 0.383 5.025 4.640 0.003 0.000 0.247 241 D C -0.989 175.336 176.300 0.042 0.000 1.129 241 D CA -0.358 53.634 54.000 -0.013 0.000 0.877 241 D CB 1.408 42.181 40.800 -0.046 0.000 1.082 241 D HN 0.342 nan 8.370 nan 0.000 0.537 242 L N 4.164 125.440 121.223 0.088 0.000 2.295 242 L HA 0.649 4.990 4.340 0.003 0.000 0.285 242 L C -1.403 175.511 176.870 0.073 0.000 1.035 242 L CA -0.544 54.365 54.840 0.115 0.000 0.806 242 L CB 1.738 43.945 42.059 0.247 0.000 1.214 242 L HN 0.213 nan 8.230 nan 0.000 0.426 243 V N 5.152 125.096 119.914 0.051 0.000 2.483 243 V HA 0.916 5.038 4.120 0.003 0.000 0.297 243 V C -0.205 175.912 176.094 0.038 0.000 1.027 243 V CA -0.064 62.256 62.300 0.034 0.000 0.855 243 V CB 1.146 32.978 31.823 0.016 0.000 0.995 243 V HN 1.021 nan 8.190 nan 0.000 0.424 244 A N 3.996 126.842 122.820 0.043 0.000 2.515 244 A HA 0.909 5.230 4.320 0.003 0.000 0.296 244 A C -1.006 176.600 177.584 0.036 0.000 1.094 244 A CA -0.685 51.380 52.037 0.047 0.000 0.718 244 A CB 1.836 20.880 19.000 0.074 0.000 1.307 244 A HN 0.585 nan 8.150 nan 0.000 0.408 245 E N 0.642 120.865 120.200 0.038 0.000 2.175 245 E HA 0.519 4.871 4.350 0.003 0.000 0.278 245 E C -1.169 175.460 176.600 0.047 0.000 0.969 245 E CA -0.403 56.015 56.400 0.030 0.000 0.796 245 E CB 1.633 31.349 29.700 0.026 0.000 1.104 245 E HN 0.420 nan 8.360 nan 0.000 0.395 246 L N 2.021 123.266 121.223 0.036 0.000 2.365 246 L HA 0.254 4.596 4.340 0.003 0.000 0.267 246 L C 1.634 178.532 176.870 0.047 0.000 1.033 246 L CA -0.005 54.870 54.840 0.059 0.000 0.802 246 L CB 0.688 42.771 42.059 0.040 0.000 1.267 246 L HN 0.543 nan 8.230 nan 0.000 0.457 247 E N -0.061 120.176 120.200 0.062 0.000 2.060 247 E HA -0.031 4.321 4.350 0.003 0.000 0.189 247 E C -0.119 176.506 176.600 0.041 0.000 0.974 247 E CA 0.688 57.114 56.400 0.043 0.000 0.808 247 E CB 0.235 29.953 29.700 0.031 0.000 0.768 247 E HN 0.333 nan 8.360 nan 0.000 0.453 248 K N 1.409 121.851 120.400 0.070 0.000 2.154 248 K HA 0.134 4.456 4.320 0.003 0.000 0.264 248 K C -0.389 176.215 176.600 0.006 0.000 1.008 248 K CA -0.069 56.256 56.287 0.063 0.000 0.937 248 K CB 1.045 33.633 32.500 0.146 0.000 1.002 248 K HN -0.083 nan 8.250 nan 0.000 0.469 249 E N 1.886 122.081 120.200 -0.008 0.000 2.167 249 E HA 0.275 4.627 4.350 0.003 0.000 0.284 249 E C -0.628 175.928 176.600 -0.073 0.000 1.016 249 E CA -0.669 55.707 56.400 -0.041 0.000 0.817 249 E CB 0.562 30.248 29.700 -0.023 0.000 1.080 249 E HN 0.392 nan 8.360 nan 0.000 0.397 250 V N 1.000 120.828 119.914 -0.144 0.000 3.184 250 V HA 0.751 4.873 4.120 0.003 0.000 0.308 250 V C -0.015 175.994 176.094 -0.141 0.000 1.243 250 V CA -0.397 61.784 62.300 -0.198 0.000 1.058 250 V CB 1.445 32.980 31.823 -0.481 0.000 1.183 250 V HN 0.765 nan 8.190 nan 0.000 0.471 251 T N -3.775 110.698 114.554 -0.135 0.000 2.883 251 T HA 0.547 4.899 4.350 0.003 0.000 0.296 251 T C 0.543 175.194 174.700 -0.082 0.000 1.117 251 T CA -0.002 62.049 62.100 -0.083 0.000 1.006 251 T CB 1.397 70.239 68.868 -0.044 0.000 1.191 251 T HN 0.587 nan 8.240 nan 0.000 0.508 252 V N 1.044 120.929 119.914 -0.049 0.000 2.469 252 V HA -0.122 3.999 4.120 0.003 0.000 0.251 252 V C 2.487 178.583 176.094 0.002 0.000 1.064 252 V CA 2.076 64.360 62.300 -0.027 0.000 1.066 252 V CB -1.031 30.785 31.823 -0.012 0.000 0.667 252 V HN 0.871 nan 8.190 nan 0.000 0.461 253 E N -0.108 120.095 120.200 0.004 0.000 2.107 253 E HA -0.122 4.230 4.350 0.003 0.000 0.191 253 E C 2.218 178.837 176.600 0.031 0.000 0.982 253 E CA 0.905 57.320 56.400 0.025 0.000 0.809 253 E CB -0.213 29.498 29.700 0.019 0.000 0.756 253 E HN 0.662 nan 8.360 nan 0.000 0.459 254 E N 0.155 120.362 120.200 0.012 0.000 2.028 254 E HA -0.131 4.221 4.350 0.003 0.000 0.191 254 E C 2.128 178.794 176.600 0.108 0.000 0.988 254 E CA 1.305 57.735 56.400 0.051 0.000 0.799 254 E CB -0.081 29.624 29.700 0.008 0.000 0.755 254 E HN 0.060 nan 8.360 nan 0.000 0.447 255 V N 1.950 121.856 119.914 -0.014 0.000 2.287 255 V HA -0.313 3.809 4.120 0.003 0.000 0.248 255 V C 1.851 178.038 176.094 0.154 0.000 1.053 255 V CA 2.152 64.481 62.300 0.049 0.000 1.027 255 V CB -0.718 31.059 31.823 -0.076 0.000 0.646 255 V HN 0.287 nan 8.190 nan 0.000 0.447 256 N N -0.090 118.680 118.700 0.117 0.000 2.223 256 N HA -0.122 4.620 4.740 0.003 0.000 0.185 256 N C 1.895 177.435 175.510 0.050 0.000 1.016 256 N CA 1.077 54.235 53.050 0.180 0.000 0.863 256 N CB -0.252 38.375 38.487 0.234 0.000 0.983 256 N HN 0.504 nan 8.380 nan 0.000 0.429 257 A N 1.148 123.985 122.820 0.029 0.000 1.898 257 A HA 0.004 4.326 4.320 0.003 0.000 0.216 257 A C 2.312 179.878 177.584 -0.030 0.000 1.181 257 A CA 1.605 53.620 52.037 -0.037 0.000 0.620 257 A CB -0.772 18.233 19.000 0.008 0.000 0.819 257 A HN 0.337 nan 8.150 nan 0.000 0.442 258 A N -0.247 122.618 122.820 0.075 0.000 1.902 258 A HA -0.022 4.300 4.320 0.003 0.000 0.217 258 A C 2.163 179.769 177.584 0.037 0.000 1.181 258 A CA 1.463 53.538 52.037 0.065 0.000 0.623 258 A CB -0.603 18.482 19.000 0.141 0.000 0.818 258 A HN 0.464 nan 8.150 nan 0.000 0.443 259 L N -0.751 120.521 121.223 0.081 0.000 2.093 259 L HA -0.175 4.167 4.340 0.003 0.000 0.208 259 L C 2.640 179.507 176.870 -0.005 0.000 1.085 259 L CA 1.858 56.756 54.840 0.098 0.000 0.755 259 L CB -0.368 41.806 42.059 0.192 0.000 0.904 259 L HN 0.476 nan 8.230 nan 0.000 0.435 260 K N 0.368 120.603 120.400 -0.276 0.000 2.062 260 K HA -0.134 4.188 4.320 0.003 0.000 0.205 260 K C 2.184 178.642 176.600 -0.237 0.000 1.051 260 K CA 1.108 57.046 56.287 -0.582 0.000 0.941 260 K CB -0.031 31.821 32.500 -1.081 0.000 0.719 260 K HN 0.224 nan 8.250 nan 0.000 0.440 261 A N 1.346 124.072 122.820 -0.156 0.000 1.865 261 A HA -0.157 4.165 4.320 0.003 0.000 0.217 261 A C 2.370 179.927 177.584 -0.045 0.000 1.191 261 A CA 2.093 54.080 52.037 -0.084 0.000 0.623 261 A CB -0.999 17.965 19.000 -0.060 0.000 0.826 261 A HN 0.486 nan 8.150 nan 0.000 0.444 262 A N -0.336 122.469 122.820 -0.024 0.000 1.933 262 A HA 0.149 4.471 4.320 0.003 0.000 0.218 262 A C 2.467 180.061 177.584 0.018 0.000 1.175 262 A CA 2.091 54.130 52.037 0.004 0.000 0.628 262 A CB -0.956 18.060 19.000 0.027 0.000 0.814 262 A HN 1.134 nan 8.150 nan 0.000 0.444 263 A N -0.485 122.349 122.820 0.023 0.000 1.972 263 A HA -0.142 4.180 4.320 0.003 0.000 0.219 263 A C 1.842 179.443 177.584 0.030 0.000 1.169 263 A CA 1.702 53.770 52.037 0.050 0.000 0.635 263 A CB -0.342 18.716 19.000 0.096 0.000 0.810 263 A HN 0.616 nan 8.150 nan 0.000 0.446 264 E N -1.275 118.927 120.200 0.002 0.000 2.472 264 E HA 0.204 4.556 4.350 0.003 0.000 0.196 264 E C 1.350 177.950 176.600 -0.000 0.000 1.033 264 E CA 0.219 56.619 56.400 0.001 0.000 0.886 264 E CB 0.333 30.024 29.700 -0.015 0.000 0.944 264 E HN 0.581 nan 8.360 nan 0.000 0.492 265 G N 1.137 109.937 108.800 -0.001 0.000 3.306 265 G HA2 -0.065 3.897 3.960 0.003 0.000 0.202 265 G HA3 -0.065 3.897 3.960 0.003 0.000 0.202 265 G C 0.865 175.768 174.900 0.004 0.000 1.673 265 G CA 0.183 45.282 45.100 -0.001 0.000 0.776 265 G HN 0.205 nan 8.290 nan 0.000 0.740 266 E N 0.224 120.425 120.200 0.002 0.000 2.108 266 E HA -0.181 4.171 4.350 0.003 0.000 0.203 266 E C 1.872 178.477 176.600 0.007 0.000 1.022 266 E CA 1.318 57.719 56.400 0.003 0.000 0.823 266 E CB -0.401 29.299 29.700 -0.001 0.000 0.744 266 E HN 0.303 nan 8.360 nan 0.000 0.456 267 L N 1.037 122.269 121.223 0.015 0.000 2.685 267 L HA 0.171 4.513 4.340 0.003 0.000 0.233 267 L C 0.904 177.791 176.870 0.028 0.000 1.173 267 L CA -0.390 54.463 54.840 0.022 0.000 0.961 267 L CB -0.027 42.055 42.059 0.038 0.000 1.217 267 L HN 0.052 nan 8.230 nan 0.000 0.478 268 K N 0.718 121.132 120.400 0.023 0.000 2.489 268 K HA 0.118 4.440 4.320 0.003 0.000 0.278 268 K C 1.274 177.888 176.600 0.024 0.000 1.000 268 K CA 1.080 57.383 56.287 0.026 0.000 1.012 268 K CB 0.405 32.916 32.500 0.020 0.000 0.903 268 K HN 0.254 nan 8.250 nan 0.000 0.485 269 G N 3.354 112.171 108.800 0.028 0.000 2.284 269 G HA2 -0.279 3.683 3.960 0.003 0.000 0.247 269 G HA3 -0.279 3.683 3.960 0.003 0.000 0.247 269 G C 0.548 175.462 174.900 0.023 0.000 1.012 269 G CA 0.416 45.529 45.100 0.022 0.000 0.618 269 G HN 0.555 nan 8.290 nan 0.000 0.521 270 I N -0.159 120.427 120.570 0.028 0.000 3.196 270 I HA 0.489 4.661 4.170 0.003 0.000 0.248 270 I C 1.010 177.160 176.117 0.055 0.000 1.105 270 I CA 0.190 61.508 61.300 0.030 0.000 1.482 270 I CB -0.197 37.810 38.000 0.012 0.000 1.400 270 I HN 0.288 nan 8.210 nan 0.000 0.464 271 L N 0.841 122.104 121.223 0.067 0.000 2.325 271 L HA 0.768 5.110 4.340 0.003 0.000 0.279 271 L C -0.299 176.631 176.870 0.099 0.000 1.054 271 L CA -0.201 54.697 54.840 0.098 0.000 0.804 271 L CB 0.931 43.060 42.059 0.117 0.000 1.200 271 L HN 0.187 nan 8.230 nan 0.000 0.436 272 A N 3.855 126.743 122.820 0.113 0.000 2.430 272 A HA 0.685 5.007 4.320 0.003 0.000 0.300 272 A C -1.996 175.698 177.584 0.184 0.000 1.124 272 A CA -0.466 51.651 52.037 0.133 0.000 0.766 272 A CB 1.084 20.153 19.000 0.115 0.000 1.328 272 A HN 0.709 nan 8.150 nan 0.000 0.424 273 Y N 0.334 120.664 120.300 0.050 0.000 2.425 273 Y HA 0.645 5.197 4.550 0.003 0.000 0.344 273 Y C -0.136 175.805 175.900 0.068 0.000 0.969 273 Y CA -0.272 57.856 58.100 0.046 0.000 1.052 273 Y CB 2.115 40.595 38.460 0.034 0.000 1.215 273 Y HN 0.780 nan 8.280 nan 0.000 0.451 274 S N 3.896 119.351 115.700 -0.408 0.000 2.548 274 S HA 0.408 4.880 4.470 0.003 0.000 0.276 274 S C -0.608 173.787 174.600 -0.343 0.000 1.129 274 S CA -0.571 57.503 58.200 -0.210 0.000 0.931 274 S CB 1.193 64.405 63.200 0.021 0.000 1.068 274 S HN 0.866 nan 8.310 nan 0.000 0.480 275 E N 1.631 121.733 120.200 -0.163 0.000 2.562 275 E HA 0.162 4.514 4.350 0.003 0.000 0.214 275 E C -0.371 176.209 176.600 -0.033 0.000 0.979 275 E CA -0.239 56.098 56.400 -0.105 0.000 1.002 275 E CB 0.535 30.230 29.700 -0.009 0.000 1.048 275 E HN 0.551 nan 8.360 nan 0.000 0.488 276 E N 2.409 122.596 120.200 -0.021 0.000 2.343 276 E HA 0.125 4.477 4.350 0.003 0.000 0.269 276 E C -2.109 174.496 176.600 0.007 0.000 1.047 276 E CA -2.016 54.376 56.400 -0.014 0.000 0.874 276 E CB 0.906 30.584 29.700 -0.036 0.000 1.033 276 E HN -0.022 nan 8.360 nan 0.000 0.409 277 P HA 0.212 nan 4.420 nan 0.000 0.219 277 P C -0.246 177.062 177.300 0.014 0.000 1.832 277 P CA 0.048 63.166 63.100 0.030 0.000 1.014 277 P CB -0.047 31.663 31.700 0.018 0.000 1.939 278 L N 1.542 122.770 121.223 0.009 0.000 2.454 278 L HA 0.553 4.895 4.340 0.003 0.000 0.256 278 L C 1.077 177.897 176.870 -0.085 0.000 1.136 278 L CA -1.056 53.715 54.840 -0.115 0.000 0.804 278 L CB 1.128 42.997 42.059 -0.317 0.000 1.181 278 L HN 0.048 nan 8.230 nan 0.000 0.469 279 V N -2.928 116.831 119.914 -0.258 0.000 3.113 279 V HA 0.384 4.506 4.120 0.003 0.000 0.316 279 V C 0.881 176.652 176.094 -0.539 0.000 1.125 279 V CA -0.040 62.123 62.300 -0.228 0.000 1.026 279 V CB 1.456 33.246 31.823 -0.056 0.000 1.080 279 V HN 0.912 nan 8.190 nan 0.000 0.444 280 S N 0.970 116.442 115.700 -0.380 0.000 2.372 280 S HA -0.300 4.172 4.470 0.003 0.000 0.227 280 S C 1.810 176.293 174.600 -0.196 0.000 1.044 280 S CA 2.050 60.102 58.200 -0.248 0.000 1.050 280 S CB -0.834 62.454 63.200 0.146 0.000 0.901 280 S HN 0.874 nan 8.310 nan 0.000 0.447 281 R N 1.781 122.183 120.500 -0.164 0.000 2.170 281 R HA -0.014 4.328 4.340 0.003 0.000 0.242 281 R C 1.600 177.764 176.300 -0.226 0.000 1.145 281 R CA 1.592 57.599 56.100 -0.156 0.000 0.984 281 R CB -0.805 29.422 30.300 -0.123 0.000 0.869 281 R HN 0.572 nan 8.270 nan 0.000 0.455 282 D N -1.502 118.677 120.400 -0.369 0.000 2.269 282 D HA -0.136 4.506 4.640 0.003 0.000 0.208 282 D C 0.766 176.669 176.300 -0.661 0.000 0.963 282 D CA 1.025 54.709 54.000 -0.527 0.000 0.864 282 D CB 0.030 40.417 40.800 -0.690 0.000 0.936 282 D HN 0.327 nan 8.370 nan 0.000 0.505 283 Y N 0.177 120.284 120.300 -0.322 0.000 2.482 283 Y HA 0.094 4.646 4.550 0.005 0.000 0.270 283 Y C 0.708 176.538 175.900 -0.116 0.000 1.152 283 Y CA -0.545 57.412 58.100 -0.238 0.000 1.292 283 Y CB -0.221 38.056 38.460 -0.306 0.000 1.070 283 Y HN -0.206 nan 8.280 nan 0.000 0.528 284 N N 0.997 119.688 118.700 -0.015 0.000 2.416 284 N HA 0.287 5.029 4.740 0.003 0.000 0.271 284 N C 0.848 176.394 175.510 0.061 0.000 1.245 284 N CA 1.331 54.397 53.050 0.027 0.000 0.940 284 N CB 0.088 38.549 38.487 -0.044 0.000 1.175 284 N HN 0.500 nan 8.380 nan 0.000 0.483 285 G N 1.465 110.339 108.800 0.123 0.000 2.367 285 G HA2 -0.206 3.756 3.960 0.003 0.000 0.181 285 G HA3 -0.206 3.756 3.960 0.003 0.000 0.181 285 G C -0.165 174.748 174.900 0.022 0.000 1.000 285 G CA 0.004 45.157 45.100 0.089 0.000 0.693 285 G HN 0.831 nan 8.290 nan 0.000 0.480 286 S N 1.116 116.844 115.700 0.048 0.000 2.510 286 S HA 0.445 4.917 4.470 0.003 0.000 0.279 286 S C 1.493 176.075 174.600 -0.029 0.000 1.284 286 S CA 0.982 59.201 58.200 0.031 0.000 1.059 286 S CB 1.418 64.700 63.200 0.137 0.000 0.901 286 S HN 1.160 nan 8.310 nan 0.000 0.491 287 T N -0.075 114.389 114.554 -0.150 0.000 3.088 287 T HA 0.071 4.423 4.350 0.003 0.000 0.259 287 T C 0.938 175.571 174.700 -0.112 0.000 1.122 287 T CA 0.352 62.260 62.100 -0.320 0.000 1.095 287 T CB -0.895 67.589 68.868 -0.640 0.000 0.930 287 T HN 0.826 nan 8.240 nan 0.000 0.508 288 V N -0.335 119.566 119.914 -0.022 0.000 3.264 288 V HA 0.485 4.607 4.120 0.003 0.000 0.304 288 V C 1.238 177.373 176.094 0.069 0.000 1.086 288 V CA -0.343 61.974 62.300 0.029 0.000 1.090 288 V CB 1.003 32.855 31.823 0.049 0.000 1.112 288 V HN 0.206 nan 8.190 nan 0.000 0.472 289 S N 0.181 115.925 115.700 0.074 0.000 2.439 289 S HA 0.169 4.641 4.470 0.003 0.000 0.224 289 S C 0.848 175.513 174.600 0.107 0.000 1.029 289 S CA 0.858 59.112 58.200 0.090 0.000 0.946 289 S CB 0.098 63.329 63.200 0.052 0.000 0.797 289 S HN 0.940 nan 8.310 nan 0.000 0.504 290 S N 0.530 116.296 115.700 0.109 0.000 2.546 290 S HA 0.565 5.037 4.470 0.003 0.000 0.272 290 S C -1.410 173.246 174.600 0.094 0.000 1.140 290 S CA -0.473 57.803 58.200 0.128 0.000 0.920 290 S CB 1.752 65.067 63.200 0.191 0.000 1.083 290 S HN 0.083 nan 8.310 nan 0.000 0.476 291 T N 5.109 119.693 114.554 0.051 0.000 2.906 291 T HA 0.406 4.758 4.350 0.003 0.000 0.302 291 T C -0.384 174.300 174.700 -0.026 0.000 1.002 291 T CA -0.508 61.606 62.100 0.022 0.000 0.988 291 T CB 0.422 69.280 68.868 -0.018 0.000 0.972 291 T HN 0.522 nan 8.240 nan 0.000 0.447 292 I N 2.894 123.425 120.570 -0.065 0.000 2.556 292 I HA 0.120 4.292 4.170 0.003 0.000 0.284 292 I C 0.759 176.784 176.117 -0.152 0.000 1.114 292 I CA -0.193 61.004 61.300 -0.172 0.000 1.418 292 I CB 0.332 38.250 38.000 -0.136 0.000 1.394 292 I HN 0.695 nan 8.210 nan 0.000 0.552 293 D N 5.242 125.559 120.400 -0.137 0.000 2.522 293 D HA 0.401 5.043 4.640 0.003 0.000 0.218 293 D C 1.182 177.400 176.300 -0.136 0.000 1.149 293 D CA -0.135 53.847 54.000 -0.030 0.000 0.981 293 D CB 0.864 41.657 40.800 -0.012 0.000 1.041 293 D HN 0.621 nan 8.370 nan 0.000 0.518 294 A N 3.512 126.178 122.820 -0.257 0.000 1.948 294 A HA -0.192 4.130 4.320 0.003 0.000 0.220 294 A C 2.051 179.580 177.584 -0.092 0.000 1.177 294 A CA 1.066 52.961 52.037 -0.237 0.000 0.636 294 A CB -0.581 18.140 19.000 -0.465 0.000 0.815 294 A HN 0.686 nan 8.150 nan 0.000 0.449 295 L N -0.454 120.728 121.223 -0.067 0.000 2.353 295 L HA -0.108 4.234 4.340 0.003 0.000 0.220 295 L C 2.136 178.992 176.870 -0.023 0.000 1.133 295 L CA 1.139 55.965 54.840 -0.024 0.000 0.798 295 L CB -0.281 41.776 42.059 -0.003 0.000 0.922 295 L HN 0.288 nan 8.230 nan 0.000 0.445 296 S N -1.660 114.014 115.700 -0.044 0.000 2.548 296 S HA 0.027 4.499 4.470 0.003 0.000 0.215 296 S C 0.870 175.435 174.600 -0.059 0.000 0.976 296 S CA -0.072 58.096 58.200 -0.054 0.000 0.908 296 S CB 0.072 63.219 63.200 -0.088 0.000 0.781 296 S HN 0.337 nan 8.310 nan 0.000 0.519 297 T N 3.329 117.850 114.554 -0.054 0.000 2.908 297 T HA 0.236 4.588 4.350 0.003 0.000 0.301 297 T C -0.174 174.506 174.700 -0.033 0.000 1.019 297 T CA 0.856 62.930 62.100 -0.044 0.000 1.152 297 T CB 0.125 68.980 68.868 -0.021 0.000 0.966 297 T HN 0.207 nan 8.240 nan 0.000 0.540 298 M N 2.553 122.132 119.600 -0.035 0.000 2.550 298 M HA 0.632 5.114 4.480 0.003 0.000 0.292 298 M C -1.273 175.005 176.300 -0.036 0.000 1.221 298 M CA -0.955 54.327 55.300 -0.031 0.000 0.873 298 M CB 2.770 35.353 32.600 -0.028 0.000 1.727 298 M HN 0.283 nan 8.290 nan 0.000 0.459 299 V N 2.502 122.394 119.914 -0.037 0.000 2.971 299 V HA 0.636 4.758 4.120 0.003 0.000 0.309 299 V C -1.203 174.871 176.094 -0.033 0.000 1.130 299 V CA -0.618 61.656 62.300 -0.044 0.000 0.964 299 V CB 2.760 34.545 31.823 -0.062 0.000 1.029 299 V HN 0.715 nan 8.190 nan 0.000 0.427 300 I N 2.247 122.798 120.570 -0.031 0.000 2.619 300 I HA 0.485 4.657 4.170 0.003 0.000 0.292 300 I C -0.010 176.093 176.117 -0.024 0.000 1.100 300 I CA -0.475 60.812 61.300 -0.023 0.000 1.043 300 I CB 2.096 40.086 38.000 -0.017 0.000 1.239 300 I HN 0.637 nan 8.210 nan 0.000 0.420 301 D N 4.156 124.544 120.400 -0.021 0.000 3.070 301 D HA -0.216 4.426 4.640 0.003 0.000 0.220 301 D C 1.304 177.589 176.300 -0.026 0.000 1.176 301 D CA 1.866 55.854 54.000 -0.019 0.000 0.924 301 D CB -0.761 40.031 40.800 -0.014 0.000 1.124 301 D HN 1.181 nan 8.370 nan 0.000 0.411 302 G N -0.567 108.212 108.800 -0.036 0.000 2.196 302 G HA2 -0.420 3.542 3.960 0.003 0.000 0.268 302 G HA3 -0.420 3.542 3.960 0.003 0.000 0.268 302 G C 1.232 176.096 174.900 -0.060 0.000 0.975 302 G CA 1.240 46.309 45.100 -0.052 0.000 0.648 302 G HN 0.404 nan 8.290 nan 0.000 0.538 303 K N -1.081 119.294 120.400 -0.043 0.000 2.387 303 K HA 0.365 4.687 4.320 0.003 0.000 0.197 303 K C 1.167 177.748 176.600 -0.031 0.000 1.127 303 K CA 0.180 56.446 56.287 -0.035 0.000 0.950 303 K CB 0.259 32.749 32.500 -0.016 0.000 1.017 303 K HN 0.523 nan 8.250 nan 0.000 0.519 304 M N 1.856 121.439 119.600 -0.027 0.000 2.157 304 M HA 0.238 4.720 4.480 0.003 0.000 0.354 304 M C -1.019 175.264 176.300 -0.028 0.000 1.170 304 M CA -0.432 54.858 55.300 -0.018 0.000 1.060 304 M CB 1.363 33.957 32.600 -0.011 0.000 1.615 304 M HN -0.199 nan 8.290 nan 0.000 0.460 305 V N 5.417 125.320 119.914 -0.019 0.000 2.864 305 V HA 0.647 4.769 4.120 0.003 0.000 0.314 305 V C -1.447 174.647 176.094 -0.001 0.000 1.073 305 V CA -0.652 61.634 62.300 -0.023 0.000 0.956 305 V CB 2.337 34.136 31.823 -0.040 0.000 1.023 305 V HN 0.933 nan 8.190 nan 0.000 0.435 306 K N 4.097 124.491 120.400 -0.011 0.000 2.426 306 K HA 0.768 5.090 4.320 0.003 0.000 0.254 306 K C -2.051 174.532 176.600 -0.029 0.000 0.936 306 K CA -0.510 55.771 56.287 -0.010 0.000 0.801 306 K CB 2.036 34.521 32.500 -0.024 0.000 1.139 306 K HN 0.572 nan 8.250 nan 0.000 0.424 307 V N 3.655 123.553 119.914 -0.027 0.000 2.735 307 V HA 0.506 4.628 4.120 0.003 0.000 0.310 307 V C -0.892 175.096 176.094 -0.176 0.000 1.061 307 V CA -0.923 61.306 62.300 -0.117 0.000 0.913 307 V CB 2.056 33.800 31.823 -0.132 0.000 1.005 307 V HN 0.535 nan 8.190 nan 0.000 0.428 308 V N 2.549 122.298 119.914 -0.275 0.000 2.531 308 V HA 0.678 4.800 4.120 0.003 0.000 0.301 308 V C -0.305 175.528 176.094 -0.434 0.000 1.034 308 V CA -0.230 61.878 62.300 -0.320 0.000 0.865 308 V CB 1.987 33.619 31.823 -0.318 0.000 0.995 308 V HN 0.878 nan 8.190 nan 0.000 0.424 309 S N 3.695 119.152 115.700 -0.405 0.000 2.538 309 S HA 0.715 5.187 4.470 0.003 0.000 0.288 309 S C -1.487 172.979 174.600 -0.223 0.000 1.108 309 S CA -0.526 57.475 58.200 -0.331 0.000 0.971 309 S CB 0.970 63.985 63.200 -0.308 0.000 1.041 309 S HN 0.538 nan 8.310 nan 0.000 0.483 310 W N 3.697 124.881 121.300 -0.194 0.000 2.375 310 W HA 0.617 5.280 4.660 0.004 0.000 0.336 310 W C -0.636 175.863 176.519 -0.033 0.000 1.160 310 W CA -0.411 56.779 57.345 -0.259 0.000 1.266 310 W CB 0.839 29.774 29.460 -0.874 0.000 1.195 310 W HN 0.655 nan 8.180 nan 0.000 0.599 311 Y N -0.247 120.102 120.300 0.082 0.000 2.390 311 Y HA 0.250 4.801 4.550 0.002 0.000 0.324 311 Y C -1.062 174.874 175.900 0.061 0.000 1.151 311 Y CA -2.140 55.992 58.100 0.053 0.000 1.053 311 Y CB 0.583 39.073 38.460 0.049 0.000 1.277 311 Y HN 0.353 nan 8.280 nan 0.000 0.432 312 D N 4.459 124.939 120.400 0.134 0.000 2.402 312 D HA 0.017 4.659 4.640 0.003 0.000 0.235 312 D C 0.751 177.130 176.300 0.132 0.000 1.226 312 D CA 0.140 54.188 54.000 0.080 0.000 0.918 312 D CB 0.482 41.362 40.800 0.134 0.000 1.043 312 D HN 0.841 nan 8.370 nan 0.000 0.506 313 N N 3.414 122.128 118.700 0.024 0.000 2.258 313 N HA -0.223 4.519 4.740 0.003 0.000 0.187 313 N C 0.765 176.387 175.510 0.185 0.000 1.012 313 N CA 1.094 54.232 53.050 0.148 0.000 0.870 313 N CB 0.050 38.532 38.487 -0.008 0.000 0.977 313 N HN 0.579 nan 8.380 nan 0.000 0.434 314 E N 0.010 120.311 120.200 0.169 0.000 2.099 314 E HA 0.022 4.374 4.350 0.003 0.000 0.191 314 E C 1.617 178.306 176.600 0.149 0.000 0.962 314 E CA 1.034 57.541 56.400 0.180 0.000 0.826 314 E CB 0.048 29.888 29.700 0.233 0.000 0.788 314 E HN 0.338 nan 8.360 nan 0.000 0.461 315 T N 0.387 115.007 114.554 0.109 0.000 2.809 315 T HA -0.058 4.294 4.350 0.003 0.000 0.260 315 T C 1.932 176.745 174.700 0.188 0.000 1.039 315 T CA 1.119 63.272 62.100 0.089 0.000 1.141 315 T CB -0.519 68.359 68.868 0.017 0.000 0.869 315 T HN 0.300 nan 8.240 nan 0.000 0.437 316 G N 0.072 108.975 108.800 0.170 0.000 2.446 316 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 316 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 316 G C 1.412 176.432 174.900 0.199 0.000 1.168 316 G CA 0.744 45.944 45.100 0.167 0.000 0.771 316 G HN 0.494 nan 8.290 nan 0.000 0.551 317 Y N 1.986 122.356 120.300 0.116 0.000 2.145 317 Y HA -0.112 4.440 4.550 0.004 0.000 0.286 317 Y C 3.130 179.070 175.900 0.067 0.000 1.145 317 Y CA 1.838 59.990 58.100 0.087 0.000 1.148 317 Y CB -0.174 38.343 38.460 0.095 0.000 0.981 317 Y HN 0.225 nan 8.280 nan 0.000 0.507 318 S N -0.850 114.938 115.700 0.146 0.000 2.419 318 S HA -0.183 4.289 4.470 0.003 0.000 0.233 318 S C 1.748 176.292 174.600 -0.093 0.000 1.016 318 S CA 1.102 59.312 58.200 0.016 0.000 0.974 318 S CB -0.452 62.778 63.200 0.050 0.000 0.786 318 S HN 0.602 nan 8.310 nan 0.000 0.492 319 H N 0.838 119.871 119.070 -0.062 0.000 2.403 319 H HA 0.132 4.690 4.556 0.003 0.000 0.298 319 H C 2.180 177.443 175.328 -0.108 0.000 1.059 319 H CA 0.855 56.862 56.048 -0.068 0.000 1.363 319 H CB 0.160 29.900 29.762 -0.037 0.000 1.410 319 H HN 0.160 nan 8.280 nan 0.000 0.528 320 R N 0.615 121.083 120.500 -0.054 0.000 2.081 320 R HA -0.078 4.264 4.340 0.003 0.000 0.235 320 R C 2.469 178.632 176.300 -0.228 0.000 1.131 320 R CA 0.489 56.499 56.100 -0.150 0.000 0.960 320 R CB -0.975 29.201 30.300 -0.207 0.000 0.856 320 R HN 0.162 nan 8.270 nan 0.000 0.436 321 V N 0.714 120.438 119.914 -0.316 0.000 2.287 321 V HA -0.210 3.912 4.120 0.003 0.000 0.248 321 V C 2.538 178.526 176.094 -0.177 0.000 1.053 321 V CA 1.697 63.834 62.300 -0.271 0.000 1.027 321 V CB -0.522 31.155 31.823 -0.244 0.000 0.646 321 V HN 0.034 nan 8.190 nan 0.000 0.447 322 V N -0.002 119.812 119.914 -0.167 0.000 2.515 322 V HA -0.220 3.902 4.120 0.003 0.000 0.250 322 V C 2.201 178.230 176.094 -0.107 0.000 1.058 322 V CA 1.984 64.196 62.300 -0.146 0.000 1.064 322 V CB -0.652 31.052 31.823 -0.197 0.000 0.675 322 V HN 0.552 nan 8.190 nan 0.000 0.461 323 D N -0.337 120.005 120.400 -0.097 0.000 2.144 323 D HA -0.108 4.534 4.640 0.003 0.000 0.200 323 D C 1.879 178.146 176.300 -0.055 0.000 0.978 323 D CA 0.884 54.849 54.000 -0.058 0.000 0.833 323 D CB -0.104 40.663 40.800 -0.055 0.000 0.961 323 D HN 0.324 nan 8.370 nan 0.000 0.470 324 L N 0.838 121.999 121.223 -0.104 0.000 2.044 324 L HA 0.031 4.373 4.340 0.003 0.000 0.205 324 L C 2.127 178.952 176.870 -0.075 0.000 1.075 324 L CA 1.572 56.345 54.840 -0.113 0.000 0.747 324 L CB -0.910 41.050 42.059 -0.166 0.000 0.903 324 L HN -0.034 nan 8.230 nan 0.000 0.435 325 A N -0.460 122.306 122.820 -0.090 0.000 1.948 325 A HA -0.201 4.121 4.320 0.003 0.000 0.220 325 A C 2.412 179.966 177.584 -0.050 0.000 1.177 325 A CA 2.082 54.071 52.037 -0.080 0.000 0.636 325 A CB -1.149 17.797 19.000 -0.090 0.000 0.815 325 A HN 0.568 nan 8.150 nan 0.000 0.449 326 A N -2.009 120.793 122.820 -0.030 0.000 1.929 326 A HA -0.011 4.311 4.320 0.003 0.000 0.216 326 A C 2.121 179.722 177.584 0.028 0.000 1.176 326 A CA 1.476 53.508 52.037 -0.008 0.000 0.628 326 A CB -0.670 18.326 19.000 -0.006 0.000 0.816 326 A HN 0.725 nan 8.150 nan 0.000 0.444 327 Y N 0.206 120.452 120.300 -0.090 0.000 2.220 327 Y HA -0.099 4.453 4.550 0.004 0.000 0.291 327 Y C 1.979 177.825 175.900 -0.089 0.000 1.129 327 Y CA 1.519 59.571 58.100 -0.079 0.000 1.161 327 Y CB -0.168 38.229 38.460 -0.105 0.000 0.997 327 Y HN 0.245 nan 8.280 nan 0.000 0.522 328 I N 0.083 120.632 120.570 -0.035 0.000 2.127 328 I HA -0.386 3.786 4.170 0.003 0.000 0.241 328 I C 2.676 178.777 176.117 -0.027 0.000 1.075 328 I CA 1.431 62.643 61.300 -0.148 0.000 1.334 328 I CB -0.769 37.119 38.000 -0.186 0.000 1.040 328 I HN 0.368 nan 8.210 nan 0.000 0.405 329 A N 0.607 123.408 122.820 -0.032 0.000 1.917 329 A HA -0.290 4.032 4.320 0.003 0.000 0.219 329 A C 2.450 180.015 177.584 -0.031 0.000 1.182 329 A CA 2.590 54.616 52.037 -0.018 0.000 0.633 329 A CB -0.951 18.034 19.000 -0.026 0.000 0.819 329 A HN 0.585 nan 8.150 nan 0.000 0.448 330 S N -1.035 114.621 115.700 -0.073 0.000 2.428 330 S HA -0.091 4.381 4.470 0.003 0.000 0.230 330 S C 1.775 176.313 174.600 -0.103 0.000 1.014 330 S CA 1.220 59.364 58.200 -0.092 0.000 0.957 330 S CB -0.176 62.950 63.200 -0.123 0.000 0.784 330 S HN 0.375 nan 8.310 nan 0.000 0.499 331 K N 1.779 122.112 120.400 -0.110 0.000 2.283 331 K HA 0.193 4.515 4.320 0.003 0.000 0.202 331 K C 1.090 177.682 176.600 -0.013 0.000 1.048 331 K CA 0.816 57.070 56.287 -0.055 0.000 0.948 331 K CB -0.913 31.660 32.500 0.121 0.000 0.742 331 K HN 0.693 nan 8.250 nan 0.000 0.458 332 G N 0.902 109.710 108.800 0.013 0.000 3.305 332 G HA2 -0.001 3.961 3.960 0.003 0.000 0.649 332 G HA3 -0.001 3.961 3.960 0.003 0.000 0.649 332 G C -1.366 173.564 174.900 0.050 0.000 1.255 332 G CA -0.819 44.289 45.100 0.013 0.000 1.137 332 G HN 0.034 nan 8.290 nan 0.000 0.535 333 L N 0.000 121.249 121.223 0.043 0.000 2.949 333 L HA 0.000 4.342 4.340 0.003 0.000 0.249 333 L CA 0.000 54.876 54.840 0.059 0.000 0.813 333 L CB 0.000 42.084 42.059 0.041 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502