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 2jbp_1_J DATA FIRST_RESID 48 DATA SEQUENCE VKSGLQIKKN AIIDDYKVTS QVLGLGINGK VLQIFNKRTQ EKFALKMLQD DATA SEQUENCE CPKARREVEL HWRASQCPHI VRIVDVYENL YAGRKCLLIV MECLDGGELF DATA SEQUENCE SRIQDRXXXA FTEREASEIM KSIGEAIQYL HSINIAHRDV KPENLLYTSK DATA SEQUENCE RPNAILKLTD FGFAKETTXX XXXXXXXXXX XXXXXXXXXX XKYDKSCDMW DATA SEQUENCE SLGVIMYILL CGYPPFYXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSEE DATA SEQUENCE VKMLIRNLLK TEPTQRMTIT EFMNHPWIMQ S 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.125 176.094 0.051 0.000 1.182 48 V CA 0.000 62.328 62.300 0.046 0.000 1.235 48 V CB 0.000 31.846 31.823 0.038 0.000 1.184 49 K N 2.318 122.756 120.400 0.062 0.000 2.118 49 K HA 0.612 4.932 4.320 0.000 0.000 0.267 49 K C 0.573 177.247 176.600 0.124 0.000 0.991 49 K CA -0.026 56.304 56.287 0.072 0.000 0.916 49 K CB 1.885 34.410 32.500 0.040 0.000 1.041 49 K HN 0.816 nan 8.250 nan 0.000 0.455 50 S N 0.218 116.008 115.700 0.150 0.000 2.572 50 S HA 0.294 4.764 4.470 0.000 0.000 0.279 50 S C 0.785 175.584 174.600 0.331 0.000 1.341 50 S CA -0.746 57.565 58.200 0.186 0.000 1.043 50 S CB 0.885 64.177 63.200 0.154 0.000 0.887 50 S HN 0.633 nan 8.310 nan 0.000 0.516 51 G N 0.030 108.961 108.800 0.218 0.000 2.570 51 G HA2 0.423 4.383 3.960 0.000 0.000 0.276 51 G HA3 0.423 4.383 3.960 0.000 0.000 0.276 51 G C -0.620 174.230 174.900 -0.083 0.000 1.346 51 G CA -0.779 44.434 45.100 0.189 0.000 1.034 51 G HN 0.811 nan 8.290 nan 0.000 0.512 52 L N -0.204 120.668 121.223 -0.584 0.000 2.287 52 L HA 0.452 4.792 4.340 0.000 0.000 0.280 52 L C 0.169 176.686 176.870 -0.588 0.000 1.055 52 L CA -0.799 53.338 54.840 -1.172 0.000 0.863 52 L CB 1.048 42.062 42.059 -1.741 0.000 1.245 52 L HN 0.399 nan 8.230 nan 0.000 0.432 53 Q N 4.504 124.058 119.800 -0.412 0.000 2.348 53 Q HA 0.277 4.617 4.340 0.000 0.000 0.251 53 Q C -0.552 175.263 176.000 -0.308 0.000 1.113 53 Q CA -0.230 55.405 55.803 -0.280 0.000 0.902 53 Q CB 0.146 28.772 28.738 -0.187 0.000 1.333 53 Q HN 0.582 nan 8.270 nan 0.000 0.457 54 I N 4.382 124.783 120.570 -0.282 0.000 2.662 54 I HA -0.018 4.152 4.170 0.000 0.000 0.285 54 I C 0.745 176.704 176.117 -0.264 0.000 1.161 54 I CA 0.397 61.534 61.300 -0.272 0.000 1.415 54 I CB -0.201 37.682 38.000 -0.196 0.000 1.385 54 I HN 0.564 nan 8.210 nan 0.000 0.552 55 K N 6.066 126.232 120.400 -0.391 0.000 2.168 55 K HA 0.187 4.507 4.320 0.000 0.000 0.258 55 K C 0.478 176.946 176.600 -0.220 0.000 1.010 55 K CA -0.319 55.735 56.287 -0.389 0.000 0.929 55 K CB 1.220 33.260 32.500 -0.766 0.000 0.998 55 K HN 0.369 nan 8.250 nan 0.000 0.479 56 K N 0.225 120.571 120.400 -0.091 0.000 2.511 56 K HA 0.024 4.344 4.320 0.000 0.000 0.209 56 K C -0.161 176.482 176.600 0.071 0.000 1.301 56 K CA -0.106 56.183 56.287 0.003 0.000 0.967 56 K CB 0.385 32.876 32.500 -0.015 0.000 1.109 56 K HN 0.638 nan 8.250 nan 0.000 0.561 57 N N 2.040 120.788 118.700 0.081 0.000 2.293 57 N HA -0.069 4.671 4.740 0.000 0.000 0.253 57 N C -0.290 175.339 175.510 0.198 0.000 1.248 57 N CA 0.226 53.350 53.050 0.123 0.000 0.845 57 N CB 0.647 39.210 38.487 0.126 0.000 1.073 57 N HN -0.025 nan 8.380 nan 0.000 0.464 58 A N 3.156 126.048 122.820 0.120 0.000 2.491 58 A HA 0.037 4.357 4.320 0.000 0.000 0.261 58 A C 1.530 179.132 177.584 0.029 0.000 1.101 58 A CA -0.570 51.516 52.037 0.082 0.000 0.772 58 A CB -0.228 18.802 19.000 0.049 0.000 1.043 58 A HN 0.910 nan 8.150 nan 0.000 0.501 59 I N 3.122 123.623 120.570 -0.115 0.000 2.185 59 I HA -0.272 3.898 4.170 0.000 0.000 0.246 59 I C 1.719 177.756 176.117 -0.133 0.000 1.088 59 I CA 2.026 63.085 61.300 -0.402 0.000 1.347 59 I CB -0.033 37.549 38.000 -0.698 0.000 1.041 59 I HN 0.839 nan 8.210 nan 0.000 0.415 60 I N -1.410 119.117 120.570 -0.072 0.000 3.264 60 I HA -0.064 4.106 4.170 0.000 0.000 0.310 60 I C 0.248 176.374 176.117 0.015 0.000 1.072 60 I CA 0.871 62.163 61.300 -0.012 0.000 1.422 60 I CB -0.625 37.372 38.000 -0.005 0.000 1.068 60 I HN 0.106 nan 8.210 nan 0.000 0.635 61 D N 0.107 120.524 120.400 0.028 0.000 2.448 61 D HA 0.047 4.687 4.640 0.000 0.000 0.256 61 D C 1.094 177.412 176.300 0.029 0.000 1.108 61 D CA 0.308 54.331 54.000 0.038 0.000 0.848 61 D CB 0.455 41.293 40.800 0.063 0.000 1.281 61 D HN 0.423 nan 8.370 nan 0.000 0.509 62 D N -1.163 119.259 120.400 0.036 0.000 2.504 62 D HA 0.065 4.705 4.640 0.000 0.000 0.276 62 D C -0.053 176.098 176.300 -0.250 0.000 1.073 62 D CA 0.313 54.263 54.000 -0.083 0.000 0.905 62 D CB 1.076 41.887 40.800 0.019 0.000 1.350 62 D HN 0.167 nan 8.370 nan 0.000 0.496 63 Y N 0.574 120.860 120.300 -0.024 0.000 2.485 63 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 63 Y C 0.178 176.076 175.900 -0.004 0.000 0.998 63 Y CA -1.212 56.888 58.100 0.001 0.000 1.059 63 Y CB 1.799 40.219 38.460 -0.067 0.000 1.234 63 Y HN -0.393 nan 8.280 nan 0.000 0.461 64 K N 1.655 122.166 120.400 0.186 0.000 2.211 64 K HA 0.600 4.920 4.320 0.000 0.000 0.275 64 K C -1.740 174.916 176.600 0.095 0.000 1.024 64 K CA -0.484 55.896 56.287 0.155 0.000 0.887 64 K CB 0.855 33.498 32.500 0.237 0.000 1.084 64 K HN 0.446 nan 8.250 nan 0.000 0.463 65 V N 4.254 124.197 119.914 0.048 0.000 2.293 65 V HA 0.300 4.420 4.120 0.000 0.000 0.275 65 V C 0.606 176.699 176.094 -0.003 0.000 1.021 65 V CA -0.742 61.546 62.300 -0.020 0.000 0.815 65 V CB 0.134 31.923 31.823 -0.057 0.000 1.025 65 V HN 0.986 nan 8.190 nan 0.000 0.448 66 T N 1.397 115.943 114.554 -0.013 0.000 2.753 66 T HA 0.284 4.634 4.350 0.000 0.000 0.309 66 T C 0.934 175.623 174.700 -0.018 0.000 1.043 66 T CA 0.281 62.390 62.100 0.015 0.000 0.964 66 T CB 1.397 70.286 68.868 0.035 0.000 1.206 66 T HN 0.908 nan 8.240 nan 0.000 0.528 67 S N -1.592 114.107 115.700 -0.002 0.000 2.846 67 S HA 0.231 4.701 4.470 0.000 0.000 0.249 67 S C 0.238 174.835 174.600 -0.006 0.000 1.028 67 S CA -0.655 57.537 58.200 -0.012 0.000 1.043 67 S CB -0.302 62.899 63.200 0.002 0.000 0.990 67 S HN 0.807 nan 8.310 nan 0.000 0.564 68 Q N 2.200 121.998 119.800 -0.003 0.000 2.288 68 Q HA 0.383 4.723 4.340 0.000 0.000 0.258 68 Q C -0.420 175.573 176.000 -0.012 0.000 0.957 68 Q CA -0.325 55.480 55.803 0.004 0.000 0.919 68 Q CB 0.995 29.746 28.738 0.022 0.000 1.185 68 Q HN 0.347 nan 8.270 nan 0.000 0.408 69 V N 5.241 125.152 119.914 -0.005 0.000 2.999 69 V HA -0.069 4.051 4.120 0.000 0.000 0.307 69 V C 0.956 177.046 176.094 -0.006 0.000 1.084 69 V CA 0.506 62.801 62.300 -0.008 0.000 1.155 69 V CB 0.912 32.736 31.823 0.001 0.000 0.975 69 V HN 0.882 nan 8.190 nan 0.000 0.490 70 L N 1.180 122.397 121.223 -0.010 0.000 3.217 70 L HA 0.500 4.840 4.340 0.000 0.000 0.288 70 L C 1.021 177.896 176.870 0.007 0.000 1.202 70 L CA 0.803 55.642 54.840 -0.002 0.000 1.027 70 L CB 0.949 43.000 42.059 -0.014 0.000 1.427 70 L HN 0.928 nan 8.230 nan 0.000 0.600 71 G N 0.321 109.124 108.800 0.006 0.000 4.398 71 G HA2 -0.019 3.941 3.960 0.000 0.000 0.224 71 G HA3 -0.019 3.941 3.960 0.000 0.000 0.224 71 G C -0.061 174.846 174.900 0.011 0.000 0.991 71 G CA -0.343 44.766 45.100 0.014 0.000 1.262 71 G HN 0.046 nan 8.290 nan 0.000 0.704 72 L N 0.642 121.868 121.223 0.005 0.000 4.565 72 L HA -0.012 4.328 4.340 0.000 0.000 0.564 72 L C 0.710 177.582 176.870 0.003 0.000 0.938 72 L CA 1.137 55.978 54.840 0.003 0.000 0.497 72 L CB 0.152 42.216 42.059 0.009 0.000 0.561 72 L HN 0.418 nan 8.230 nan 0.000 1.123 73 G N 3.957 112.752 108.800 -0.008 0.000 2.597 73 G HA2 0.412 4.372 3.960 0.000 0.000 0.317 73 G HA3 0.412 4.372 3.960 0.000 0.000 0.317 73 G C 0.495 175.373 174.900 -0.036 0.000 1.230 73 G CA -0.262 44.828 45.100 -0.016 0.000 0.996 73 G HN 0.747 nan 8.290 nan 0.000 0.490 74 I N -0.463 120.064 120.570 -0.071 0.000 2.143 74 I HA -0.164 4.006 4.170 0.000 0.000 0.245 74 I C 0.109 176.166 176.117 -0.099 0.000 1.068 74 I CA 1.002 62.229 61.300 -0.122 0.000 1.326 74 I CB -0.151 37.677 38.000 -0.288 0.000 1.028 74 I HN 0.331 nan 8.210 nan 0.000 0.412 75 N N -0.164 118.484 118.700 -0.088 0.000 2.549 75 N HA 0.461 5.201 4.740 0.000 0.000 0.281 75 N C 0.239 175.726 175.510 -0.039 0.000 1.084 75 N CA 0.533 53.547 53.050 -0.059 0.000 0.862 75 N CB 1.704 40.150 38.487 -0.068 0.000 1.333 75 N HN 0.407 nan 8.380 nan 0.000 0.523 76 G N 1.822 110.605 108.800 -0.028 0.000 2.612 76 G HA2 -0.221 3.739 3.960 0.000 0.000 0.200 76 G HA3 -0.221 3.739 3.960 0.000 0.000 0.200 76 G C -0.611 174.271 174.900 -0.029 0.000 1.053 76 G CA -0.296 44.787 45.100 -0.028 0.000 0.707 76 G HN 0.476 nan 8.290 nan 0.000 0.497 77 K N -0.372 120.013 120.400 -0.026 0.000 6.958 77 K HA -0.064 4.256 4.320 0.000 0.000 0.778 77 K C 0.138 176.716 176.600 -0.036 0.000 2.415 77 K CA 0.470 56.743 56.287 -0.024 0.000 1.749 77 K CB -0.809 31.680 32.500 -0.019 0.000 2.102 77 K HN 0.859 nan 8.250 nan 0.000 0.285 78 V N 5.252 125.147 119.914 -0.032 0.000 2.637 78 V HA 0.146 4.266 4.120 0.000 0.000 0.296 78 V C 1.323 177.386 176.094 -0.052 0.000 1.046 78 V CA -0.075 62.197 62.300 -0.046 0.000 1.066 78 V CB 0.531 32.334 31.823 -0.033 0.000 0.968 78 V HN 0.425 nan 8.190 nan 0.000 0.483 79 L N 2.863 124.041 121.223 -0.076 0.000 2.687 79 L HA 0.612 4.952 4.340 0.000 0.000 0.252 79 L C -0.178 176.631 176.870 -0.101 0.000 1.115 79 L CA -0.867 53.924 54.840 -0.082 0.000 0.893 79 L CB 0.866 42.866 42.059 -0.098 0.000 1.670 79 L HN 0.529 nan 8.230 nan 0.000 0.531 80 Q N 0.973 120.692 119.800 -0.135 0.000 2.337 80 Q HA 0.699 5.039 4.340 0.000 0.000 0.266 80 Q C -1.275 174.501 176.000 -0.374 0.000 1.023 80 Q CA -0.400 55.273 55.803 -0.217 0.000 0.829 80 Q CB 1.856 30.484 28.738 -0.183 0.000 1.306 80 Q HN 0.444 nan 8.270 nan 0.000 0.449 81 I N -1.118 119.168 120.570 -0.473 0.000 2.918 81 I HA 0.673 4.843 4.170 0.000 0.000 0.301 81 I C -1.455 174.321 176.117 -0.569 0.000 1.312 81 I CA -1.031 59.943 61.300 -0.543 0.000 1.007 81 I CB 1.928 39.831 38.000 -0.161 0.000 1.281 81 I HN 0.389 nan 8.210 nan 0.000 0.440 82 F N 1.479 121.523 119.950 0.156 0.000 2.482 82 F HA 0.434 4.961 4.527 -0.000 0.000 0.331 82 F C 0.608 176.496 175.800 0.145 0.000 1.115 82 F CA -0.767 57.298 58.000 0.109 0.000 0.955 82 F CB 1.400 40.414 39.000 0.023 0.000 1.136 82 F HN 0.645 nan 8.300 nan 0.000 0.452 83 N N 3.101 121.960 118.700 0.266 0.000 2.347 83 N HA -0.106 4.634 4.740 0.000 0.000 0.278 83 N C 0.064 175.560 175.510 -0.024 0.000 1.367 83 N CA -0.036 52.992 53.050 -0.038 0.000 0.898 83 N CB 0.324 38.813 38.487 0.004 0.000 1.203 83 N HN 0.581 nan 8.380 nan 0.000 0.491 84 K N 3.091 123.452 120.400 -0.064 0.000 3.271 84 K HA -0.059 4.261 4.320 0.000 0.000 0.281 84 K C 0.875 177.443 176.600 -0.054 0.000 1.000 84 K CA 0.222 56.495 56.287 -0.023 0.000 1.087 84 K CB 0.070 32.564 32.500 -0.010 0.000 1.214 84 K HN 0.501 nan 8.250 nan 0.000 0.313 85 R N -1.103 119.366 120.500 -0.052 0.000 2.018 85 R HA -0.030 4.310 4.340 0.000 0.000 0.108 85 R C -0.086 176.194 176.300 -0.033 0.000 0.740 85 R CA 0.613 56.683 56.100 -0.049 0.000 1.958 85 R CB 0.613 30.868 30.300 -0.076 0.000 1.268 85 R HN 0.178 nan 8.270 nan 0.000 0.480 86 T N 0.820 115.357 114.554 -0.028 0.000 3.252 86 T HA 0.103 4.453 4.350 0.000 0.000 0.295 86 T C -0.160 174.524 174.700 -0.027 0.000 0.897 86 T CA -0.129 61.957 62.100 -0.024 0.000 0.905 86 T CB 0.516 69.374 68.868 -0.017 0.000 1.202 86 T HN 0.073 nan 8.240 nan 0.000 0.592 87 Q N 1.118 120.913 119.800 -0.009 0.000 2.405 87 Q HA -0.217 4.123 4.340 0.000 0.000 0.265 87 Q C 0.129 176.160 176.000 0.052 0.000 1.096 87 Q CA 1.002 56.813 55.803 0.013 0.000 0.982 87 Q CB -1.204 27.491 28.738 -0.072 0.000 1.426 87 Q HN 0.736 nan 8.270 nan 0.000 0.527 88 E N 0.800 120.991 120.200 -0.015 0.000 2.383 88 E HA 0.103 4.453 4.350 0.000 0.000 0.264 88 E C -0.202 176.222 176.600 -0.293 0.000 1.050 88 E CA -0.268 56.009 56.400 -0.206 0.000 0.896 88 E CB 0.646 30.118 29.700 -0.381 0.000 0.982 88 E HN -0.206 nan 8.360 nan 0.000 0.424 89 K N 3.818 123.998 120.400 -0.367 0.000 2.349 89 K HA 0.252 4.572 4.320 0.000 0.000 0.288 89 K C -1.088 175.231 176.600 -0.468 0.000 1.058 89 K CA 0.277 56.416 56.287 -0.247 0.000 0.953 89 K CB -0.206 32.228 32.500 -0.110 0.000 0.997 89 K HN 0.474 nan 8.250 nan 0.000 0.477 90 F N 0.187 120.128 119.950 -0.014 0.000 2.619 90 F HA 0.461 4.988 4.527 -0.000 0.000 0.308 90 F C -0.290 175.436 175.800 -0.123 0.000 1.097 90 F CA -1.357 56.624 58.000 -0.032 0.000 0.953 90 F CB 2.130 41.163 39.000 0.054 0.000 1.287 90 F HN 0.377 nan 8.300 nan 0.000 0.446 91 A N 3.171 126.060 122.820 0.116 0.000 2.331 91 A HA 0.795 5.115 4.320 0.000 0.000 0.320 91 A C -1.802 175.728 177.584 -0.090 0.000 1.138 91 A CA -0.604 51.421 52.037 -0.020 0.000 0.790 91 A CB 1.531 20.527 19.000 -0.006 0.000 1.206 91 A HN 0.787 nan 8.150 nan 0.000 0.470 92 L N 2.147 123.297 121.223 -0.122 0.000 2.325 92 L HA 0.658 4.998 4.340 0.000 0.000 0.281 92 L C -0.278 176.517 176.870 -0.125 0.000 1.004 92 L CA -0.536 54.209 54.840 -0.159 0.000 0.823 92 L CB 1.379 43.314 42.059 -0.208 0.000 1.236 92 L HN 0.697 nan 8.230 nan 0.000 0.415 93 K N 5.605 125.936 120.400 -0.115 0.000 2.201 93 K HA 0.469 4.789 4.320 0.000 0.000 0.278 93 K C -0.980 175.567 176.600 -0.089 0.000 1.027 93 K CA -0.517 55.719 56.287 -0.086 0.000 0.909 93 K CB 1.079 33.541 32.500 -0.063 0.000 1.062 93 K HN 0.712 nan 8.250 nan 0.000 0.465 94 M N 5.644 125.196 119.600 -0.079 0.000 2.268 94 M HA 0.422 4.902 4.480 0.000 0.000 0.344 94 M C -1.287 174.987 176.300 -0.043 0.000 1.106 94 M CA -0.816 54.435 55.300 -0.081 0.000 1.010 94 M CB 1.187 33.722 32.600 -0.107 0.000 1.649 94 M HN 0.608 nan 8.290 nan 0.000 0.443 95 L N 2.376 123.584 121.223 -0.026 0.000 2.482 95 L HA 0.368 4.708 4.340 0.000 0.000 0.263 95 L C -0.822 176.055 176.870 0.011 0.000 0.957 95 L CA -0.623 54.213 54.840 -0.007 0.000 0.836 95 L CB 2.934 44.988 42.059 -0.009 0.000 1.324 95 L HN 0.627 nan 8.230 nan 0.000 0.406 96 Q N 2.016 121.826 119.800 0.016 0.000 2.314 96 Q HA 0.118 4.458 4.340 0.000 0.000 0.257 96 Q C -0.716 175.294 176.000 0.017 0.000 0.975 96 Q CA -0.529 55.289 55.803 0.025 0.000 0.933 96 Q CB 1.043 29.797 28.738 0.026 0.000 1.195 96 Q HN 0.378 nan 8.270 nan 0.000 0.426 97 D N 2.770 123.181 120.400 0.018 0.000 2.531 97 D HA 0.078 4.718 4.640 0.000 0.000 0.239 97 D C -1.052 175.253 176.300 0.008 0.000 1.144 97 D CA 0.479 54.485 54.000 0.011 0.000 0.869 97 D CB 0.155 40.961 40.800 0.011 0.000 1.160 97 D HN 0.636 nan 8.370 nan 0.000 0.484 98 C N 2.394 121.698 119.300 0.007 0.000 3.136 98 C HA 0.305 4.765 4.460 0.000 0.000 0.376 98 C C -2.159 172.835 174.990 0.007 0.000 1.114 98 C CA -1.161 57.861 59.018 0.006 0.000 1.110 98 C CB 0.767 28.511 27.740 0.007 0.000 1.452 98 C HN 0.365 nan 8.230 nan 0.000 0.542 99 P HA -0.129 nan 4.420 nan 0.000 0.215 99 P C 1.682 178.990 177.300 0.014 0.000 1.153 99 P CA 2.032 65.137 63.100 0.009 0.000 0.853 99 P CB 0.105 31.809 31.700 0.007 0.000 0.788 100 K N 0.351 120.759 120.400 0.013 0.000 2.077 100 K HA -0.213 4.107 4.320 0.000 0.000 0.213 100 K C 1.948 178.560 176.600 0.020 0.000 1.051 100 K CA 2.334 58.631 56.287 0.016 0.000 0.929 100 K CB -1.356 31.151 32.500 0.011 0.000 0.715 100 K HN 0.050 nan 8.250 nan 0.000 0.451 101 A N 0.234 123.064 122.820 0.016 0.000 1.929 101 A HA -0.063 4.257 4.320 0.000 0.000 0.216 101 A C 1.981 179.585 177.584 0.033 0.000 1.176 101 A CA 1.049 53.099 52.037 0.021 0.000 0.628 101 A CB -0.336 18.671 19.000 0.012 0.000 0.816 101 A HN 0.215 nan 8.150 nan 0.000 0.444 102 R N 0.106 120.621 120.500 0.025 0.000 2.211 102 R HA -0.189 4.151 4.340 0.000 0.000 0.240 102 R C 2.139 178.468 176.300 0.047 0.000 1.144 102 R CA 1.779 57.894 56.100 0.025 0.000 0.992 102 R CB -0.406 29.902 30.300 0.013 0.000 0.869 102 R HN 0.814 nan 8.270 nan 0.000 0.462 103 R N 0.052 120.585 120.500 0.055 0.000 2.173 103 R HA 0.038 4.378 4.340 0.000 0.000 0.208 103 R C 1.859 178.228 176.300 0.115 0.000 1.035 103 R CA 1.059 57.203 56.100 0.072 0.000 1.004 103 R CB -0.260 30.070 30.300 0.050 0.000 0.917 103 R HN 0.177 nan 8.270 nan 0.000 0.462 104 E N 1.056 121.327 120.200 0.117 0.000 2.015 104 E HA -0.141 4.209 4.350 0.000 0.000 0.191 104 E C 1.756 178.509 176.600 0.254 0.000 0.991 104 E CA 1.783 58.296 56.400 0.189 0.000 0.802 104 E CB 0.047 29.834 29.700 0.145 0.000 0.759 104 E HN 0.184 nan 8.360 nan 0.000 0.447 105 V N 1.761 121.774 119.914 0.165 0.000 2.453 105 V HA -0.263 3.857 4.120 0.000 0.000 0.252 105 V C 2.357 178.590 176.094 0.231 0.000 1.068 105 V CA 1.921 64.314 62.300 0.156 0.000 1.070 105 V CB -0.630 31.225 31.823 0.054 0.000 0.664 105 V HN 0.287 nan 8.190 nan 0.000 0.461 106 E N 0.230 120.547 120.200 0.195 0.000 1.999 106 E HA -0.113 4.237 4.350 0.000 0.000 0.194 106 E C 2.227 178.997 176.600 0.284 0.000 0.995 106 E CA 1.224 57.748 56.400 0.206 0.000 0.825 106 E CB -0.618 29.159 29.700 0.129 0.000 0.777 106 E HN 0.488 nan 8.360 nan 0.000 0.459 107 L N 0.204 121.573 121.223 0.244 0.000 1.997 107 L HA -0.324 4.016 4.340 0.000 0.000 0.227 107 L C 2.555 179.694 176.870 0.449 0.000 1.087 107 L CA 2.123 57.121 54.840 0.263 0.000 0.797 107 L CB -0.937 41.228 42.059 0.177 0.000 0.902 107 L HN 0.342 nan 8.230 nan 0.000 0.441 108 H N -0.995 118.409 119.070 0.557 0.000 2.385 108 H HA -0.354 4.202 4.556 -0.000 0.000 0.291 108 H C 1.997 177.424 175.328 0.164 0.000 1.073 108 H CA 2.497 58.706 56.048 0.270 0.000 1.142 108 H CB -0.409 29.347 29.762 -0.011 0.000 1.377 108 H HN 0.484 nan 8.280 nan 0.000 0.567 109 W N 1.664 123.095 121.300 0.217 0.000 2.231 109 W HA -0.376 4.284 4.660 -0.000 0.000 0.315 109 W C 2.332 178.926 176.519 0.125 0.000 1.283 109 W CA 2.050 59.457 57.345 0.103 0.000 1.303 109 W CB -0.368 29.125 29.460 0.056 0.000 1.124 109 W HN 0.272 nan 8.180 nan 0.000 0.516 110 R N 0.161 120.698 120.500 0.060 0.000 2.062 110 R HA -0.036 4.304 4.340 0.000 0.000 0.229 110 R C 2.688 178.965 176.300 -0.038 0.000 1.128 110 R CA 2.100 58.178 56.100 -0.036 0.000 0.960 110 R CB -0.988 29.361 30.300 0.082 0.000 0.855 110 R HN 0.120 nan 8.270 nan 0.000 0.432 111 A N -0.357 122.532 122.820 0.114 0.000 1.845 111 A HA -0.212 4.108 4.320 0.000 0.000 0.215 111 A C 2.031 179.703 177.584 0.146 0.000 1.195 111 A CA 1.949 54.108 52.037 0.204 0.000 0.616 111 A CB -1.323 17.938 19.000 0.435 0.000 0.832 111 A HN 0.429 nan 8.150 nan 0.000 0.443 112 S N -0.126 115.585 115.700 0.019 0.000 2.559 112 S HA -0.352 4.118 4.470 0.000 0.000 0.296 112 S C 1.712 176.234 174.600 -0.132 0.000 1.206 112 S CA 2.218 60.361 58.200 -0.095 0.000 1.088 112 S CB -0.647 62.402 63.200 -0.253 0.000 0.943 112 S HN 0.700 nan 8.310 nan 0.000 0.467 113 Q N -0.596 119.139 119.800 -0.108 0.000 2.444 113 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 113 Q C 0.924 176.795 176.000 -0.215 0.000 0.948 113 Q CA 0.264 55.989 55.803 -0.129 0.000 0.946 113 Q CB -1.008 27.680 28.738 -0.082 0.000 1.027 113 Q HN 0.671 nan 8.270 nan 0.000 0.513 114 C N 2.547 121.805 119.300 -0.071 0.000 2.325 114 C HA 0.303 4.763 4.460 0.000 0.000 0.347 114 C C -1.147 173.776 174.990 -0.111 0.000 1.263 114 C CA -1.733 57.185 59.018 -0.167 0.000 1.806 114 C CB 0.563 28.431 27.740 0.214 0.000 2.405 114 C HN 0.169 nan 8.230 nan 0.000 0.537 115 P HA -0.209 nan 4.420 nan 0.000 0.216 115 P C 0.694 177.852 177.300 -0.238 0.000 1.151 115 P CA 1.893 64.865 63.100 -0.213 0.000 0.953 115 P CB -0.151 31.430 31.700 -0.198 0.000 0.789 116 H N -1.457 117.581 119.070 -0.053 0.000 2.708 116 H HA 0.301 4.857 4.556 -0.000 0.000 0.309 116 H C 0.499 175.802 175.328 -0.042 0.000 1.084 116 H CA 0.176 56.192 56.048 -0.054 0.000 1.165 116 H CB -0.625 29.098 29.762 -0.064 0.000 1.388 116 H HN 0.209 nan 8.280 nan 0.000 0.553 117 I N 0.644 121.229 120.570 0.024 0.000 2.619 117 I HA 0.015 4.185 4.170 0.000 0.000 0.292 117 I C 0.046 176.155 176.117 -0.013 0.000 1.100 117 I CA -1.018 60.294 61.300 0.021 0.000 1.043 117 I CB 3.490 41.536 38.000 0.077 0.000 1.239 117 I HN -0.139 nan 8.210 nan 0.000 0.420 118 V N 7.453 127.364 119.914 -0.004 0.000 2.442 118 V HA 0.028 4.148 4.120 0.000 0.000 0.272 118 V C 0.868 176.952 176.094 -0.016 0.000 0.989 118 V CA 0.137 62.439 62.300 0.002 0.000 1.123 118 V CB -0.206 31.631 31.823 0.023 0.000 1.008 118 V HN 0.856 nan 8.190 nan 0.000 0.469 119 R N 5.788 126.265 120.500 -0.039 0.000 2.547 119 R HA 0.022 4.362 4.340 0.000 0.000 0.269 119 R C -0.306 175.939 176.300 -0.091 0.000 0.968 119 R CA 0.367 56.431 56.100 -0.060 0.000 1.101 119 R CB 0.222 30.500 30.300 -0.038 0.000 0.898 119 R HN 0.813 nan 8.270 nan 0.000 0.416 120 I N 4.963 125.477 120.570 -0.094 0.000 2.412 120 I HA 0.071 4.241 4.170 0.000 0.000 0.296 120 I C 0.886 177.004 176.117 0.002 0.000 0.987 120 I CA -0.608 60.634 61.300 -0.098 0.000 1.180 120 I CB 2.029 40.003 38.000 -0.044 0.000 1.340 120 I HN 0.596 nan 8.210 nan 0.000 0.455 121 V N 4.009 123.873 119.914 -0.085 0.000 2.521 121 V HA 0.130 4.250 4.120 0.000 0.000 0.239 121 V C -0.031 176.034 176.094 -0.049 0.000 1.053 121 V CA 1.170 63.413 62.300 -0.095 0.000 1.073 121 V CB -0.087 31.541 31.823 -0.326 0.000 0.746 121 V HN 0.699 nan 8.190 nan 0.000 0.476 122 D N -1.838 118.496 120.400 -0.110 0.000 2.655 122 D HA 0.563 5.203 4.640 0.000 0.000 0.229 122 D C -1.417 174.793 176.300 -0.150 0.000 1.229 122 D CA -0.055 53.864 54.000 -0.136 0.000 0.807 122 D CB 3.072 43.823 40.800 -0.082 0.000 1.514 122 D HN -0.098 nan 8.370 nan 0.000 0.444 123 V N 1.793 121.551 119.914 -0.260 0.000 2.735 123 V HA 0.506 4.626 4.120 0.000 0.000 0.310 123 V C -1.252 174.664 176.094 -0.297 0.000 1.061 123 V CA -0.631 61.561 62.300 -0.180 0.000 0.913 123 V CB 1.836 33.558 31.823 -0.168 0.000 1.005 123 V HN 0.442 nan 8.190 nan 0.000 0.428 124 Y N 1.970 122.191 120.300 -0.133 0.000 2.338 124 Y HA 0.459 5.009 4.550 -0.000 0.000 0.333 124 Y C 0.165 176.017 175.900 -0.081 0.000 0.968 124 Y CA -0.615 57.426 58.100 -0.099 0.000 1.123 124 Y CB 1.772 40.172 38.460 -0.100 0.000 1.165 124 Y HN 0.661 nan 8.280 nan 0.000 0.452 125 E N 4.231 124.456 120.200 0.040 0.000 2.156 125 E HA 0.459 4.809 4.350 0.000 0.000 0.279 125 E C -1.323 175.312 176.600 0.057 0.000 0.965 125 E CA -0.237 56.180 56.400 0.029 0.000 0.789 125 E CB 0.789 30.483 29.700 -0.010 0.000 1.098 125 E HN 0.906 nan 8.360 nan 0.000 0.397 126 N N 3.197 121.934 118.700 0.061 0.000 2.934 126 N HA 0.348 5.088 4.740 0.000 0.000 0.253 126 N C -1.499 174.053 175.510 0.070 0.000 1.466 126 N CA -0.769 52.324 53.050 0.070 0.000 0.858 126 N CB 1.465 39.996 38.487 0.075 0.000 1.459 126 N HN 0.350 nan 8.380 nan 0.000 0.532 127 L N 2.465 123.735 121.223 0.078 0.000 2.280 127 L HA 0.400 4.740 4.340 0.000 0.000 0.287 127 L C -1.508 175.450 176.870 0.148 0.000 1.023 127 L CA -0.492 54.398 54.840 0.084 0.000 0.819 127 L CB 0.492 42.582 42.059 0.051 0.000 1.212 127 L HN 0.586 nan 8.230 nan 0.000 0.420 128 Y N 4.034 124.331 120.300 -0.005 0.000 2.327 128 Y HA 0.530 5.080 4.550 0.000 0.000 0.325 128 Y C 0.337 176.233 175.900 -0.007 0.000 0.999 128 Y CA -0.557 57.538 58.100 -0.008 0.000 1.195 128 Y CB 1.493 39.945 38.460 -0.014 0.000 1.132 128 Y HN 0.664 nan 8.280 nan 0.000 0.455 129 A N 3.741 126.309 122.820 -0.421 0.000 3.061 129 A HA 0.046 4.366 4.320 0.000 0.000 0.244 129 A C 1.486 178.959 177.584 -0.186 0.000 1.357 129 A CA 1.033 52.820 52.037 -0.417 0.000 0.889 129 A CB -2.216 16.420 19.000 -0.605 0.000 1.092 129 A HN 2.501 nan 8.150 nan 0.000 0.694 130 G N -1.599 107.140 108.800 -0.103 0.000 2.283 130 G HA2 -0.197 3.763 3.960 0.000 0.000 0.280 130 G HA3 -0.197 3.763 3.960 0.000 0.000 0.280 130 G C -0.033 174.845 174.900 -0.037 0.000 1.029 130 G CA 1.172 46.241 45.100 -0.052 0.000 0.840 130 G HN 1.701 nan 8.290 nan 0.000 0.505 131 R N -0.566 119.917 120.500 -0.027 0.000 2.538 131 R HA 0.453 4.793 4.340 0.000 0.000 0.292 131 R C -0.092 176.227 176.300 0.031 0.000 1.008 131 R CA -1.049 55.049 56.100 -0.002 0.000 0.896 131 R CB 1.758 32.053 30.300 -0.008 0.000 1.187 131 R HN 0.115 nan 8.270 nan 0.000 0.440 132 K N 1.950 122.366 120.400 0.027 0.000 2.447 132 K HA 0.102 4.422 4.320 0.000 0.000 0.281 132 K C -0.603 176.024 176.600 0.045 0.000 1.031 132 K CA 0.291 56.599 56.287 0.035 0.000 1.019 132 K CB 0.482 32.994 32.500 0.019 0.000 0.918 132 K HN 0.526 nan 8.250 nan 0.000 0.476 133 C N 4.016 123.351 119.300 0.057 0.000 2.563 133 C HA 0.388 4.848 4.460 0.000 0.000 0.314 133 C C -0.701 174.306 174.990 0.029 0.000 1.199 133 C CA -1.009 58.040 59.018 0.053 0.000 1.564 133 C CB 0.879 28.671 27.740 0.086 0.000 2.173 133 C HN 0.613 nan 8.230 nan 0.000 0.485 134 L N 3.787 125.018 121.223 0.012 0.000 2.276 134 L HA 0.542 4.882 4.340 0.000 0.000 0.286 134 L C -0.339 176.523 176.870 -0.015 0.000 1.061 134 L CA 0.280 55.120 54.840 0.001 0.000 0.807 134 L CB 0.764 42.819 42.059 -0.006 0.000 1.177 134 L HN 0.502 nan 8.230 nan 0.000 0.429 135 L N 6.281 127.502 121.223 -0.003 0.000 2.337 135 L HA 0.454 4.794 4.340 0.000 0.000 0.269 135 L C -0.332 176.517 176.870 -0.034 0.000 1.018 135 L CA -0.357 54.459 54.840 -0.040 0.000 0.876 135 L CB 0.932 42.952 42.059 -0.065 0.000 1.236 135 L HN 0.470 nan 8.230 nan 0.000 0.436 136 I N 3.462 123.984 120.570 -0.080 0.000 2.337 136 I HA 0.157 4.327 4.170 0.000 0.000 0.291 136 I C 0.050 176.068 176.117 -0.165 0.000 1.046 136 I CA -0.336 60.896 61.300 -0.113 0.000 1.324 136 I CB 1.651 39.571 38.000 -0.134 0.000 1.409 136 I HN 0.221 nan 8.210 nan 0.000 0.494 137 V N 8.366 128.161 119.914 -0.198 0.000 2.383 137 V HA 0.429 4.549 4.120 0.000 0.000 0.275 137 V C 0.191 176.111 176.094 -0.290 0.000 1.036 137 V CA -0.319 61.789 62.300 -0.320 0.000 0.889 137 V CB 1.306 32.828 31.823 -0.501 0.000 0.985 137 V HN 0.689 nan 8.190 nan 0.000 0.459 138 M N 3.135 122.595 119.600 -0.234 0.000 2.572 138 M HA 0.633 5.113 4.480 0.000 0.000 0.299 138 M C -0.227 176.062 176.300 -0.019 0.000 1.205 138 M CA -0.861 54.341 55.300 -0.164 0.000 0.876 138 M CB 1.820 34.323 32.600 -0.161 0.000 1.728 138 M HN 0.667 nan 8.290 nan 0.000 0.458 139 E N 0.711 120.943 120.200 0.052 0.000 2.568 139 E HA 0.023 4.373 4.350 0.000 0.000 0.262 139 E C -1.007 175.690 176.600 0.161 0.000 0.961 139 E CA -0.365 56.166 56.400 0.218 0.000 0.945 139 E CB 0.752 30.531 29.700 0.133 0.000 0.924 139 E HN 0.717 nan 8.360 nan 0.000 0.467 140 C N 6.068 125.479 119.300 0.185 0.000 2.482 140 C HA 0.254 4.714 4.460 0.000 0.000 0.378 140 C C 0.200 175.227 174.990 0.061 0.000 1.284 140 C CA -0.582 58.495 59.018 0.099 0.000 1.826 140 C CB -1.313 26.461 27.740 0.057 0.000 2.473 140 C HN 0.675 nan 8.230 nan 0.000 0.562 141 L N 7.185 128.438 121.223 0.050 0.000 2.314 141 L HA 0.304 4.644 4.340 0.000 0.000 0.275 141 L C 0.474 177.374 176.870 0.050 0.000 1.068 141 L CA -0.015 54.855 54.840 0.051 0.000 0.894 141 L CB 0.637 42.722 42.059 0.043 0.000 1.275 141 L HN 0.798 nan 8.230 nan 0.000 0.432 142 D N 0.191 120.622 120.400 0.052 0.000 2.388 142 D HA -0.042 4.598 4.640 0.000 0.000 0.208 142 D C 1.733 178.067 176.300 0.056 0.000 1.035 142 D CA 0.177 54.206 54.000 0.047 0.000 0.875 142 D CB 0.262 41.085 40.800 0.039 0.000 0.984 142 D HN 0.387 nan 8.370 nan 0.000 0.508 143 G N -0.288 108.557 108.800 0.075 0.000 3.094 143 G HA2 0.407 4.367 3.960 0.000 0.000 0.208 143 G HA3 0.407 4.367 3.960 0.000 0.000 0.208 143 G C 0.855 175.814 174.900 0.098 0.000 1.189 143 G CA -0.006 45.142 45.100 0.079 0.000 0.856 143 G HN 0.677 nan 8.290 nan 0.000 0.510 144 G N -0.836 108.022 108.800 0.098 0.000 2.699 144 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 144 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 144 G C 0.069 175.055 174.900 0.142 0.000 1.301 144 G CA -0.284 44.875 45.100 0.099 0.000 0.816 144 G HN 0.319 nan 8.290 nan 0.000 0.595 145 E N -1.077 119.188 120.200 0.108 0.000 4.471 145 E HA 0.203 4.553 4.350 0.000 0.000 0.553 145 E C 1.457 178.140 176.600 0.139 0.000 1.497 145 E CA 0.732 57.186 56.400 0.089 0.000 3.644 145 E CB 0.159 29.895 29.700 0.061 0.000 1.401 145 E HN 0.496 nan 8.360 nan 0.000 0.458 146 L N -1.339 119.899 121.223 0.026 0.000 2.641 146 L HA 0.173 4.513 4.340 0.000 0.000 0.207 146 L C 1.007 177.933 176.870 0.093 0.000 1.049 146 L CA 0.712 55.558 54.840 0.011 0.000 0.866 146 L CB 0.305 42.198 42.059 -0.277 0.000 1.264 146 L HN 0.376 nan 8.230 nan 0.000 0.483 147 F N -0.261 119.742 119.950 0.088 0.000 2.843 147 F HA 0.153 4.680 4.527 0.000 0.000 0.290 147 F C 1.238 177.077 175.800 0.065 0.000 1.221 147 F CA -0.266 57.775 58.000 0.068 0.000 1.413 147 F CB -0.001 39.029 39.000 0.050 0.000 1.019 147 F HN 0.076 nan 8.300 nan 0.000 0.512 148 S N -0.511 115.329 115.700 0.233 0.000 3.414 148 S HA 0.076 4.546 4.470 0.000 0.000 0.193 148 S C 1.521 176.199 174.600 0.130 0.000 0.825 148 S CA -0.427 57.864 58.200 0.152 0.000 0.837 148 S CB 0.013 63.281 63.200 0.112 0.000 0.940 148 S HN 0.244 nan 8.310 nan 0.000 0.639 149 R N 0.723 121.287 120.500 0.108 0.000 2.438 149 R HA -0.018 4.322 4.340 0.000 0.000 0.227 149 R C 0.726 177.082 176.300 0.092 0.000 1.153 149 R CA 0.753 56.880 56.100 0.044 0.000 1.059 149 R CB -0.328 29.931 30.300 -0.069 0.000 0.831 149 R HN 0.317 nan 8.270 nan 0.000 0.487 150 I N -1.371 119.305 120.570 0.176 0.000 3.443 150 I HA -0.094 4.076 4.170 0.000 0.000 0.277 150 I C 2.102 178.311 176.117 0.153 0.000 1.169 150 I CA 0.655 62.084 61.300 0.215 0.000 1.419 150 I CB -1.114 37.097 38.000 0.350 0.000 1.331 150 I HN 0.060 nan 8.210 nan 0.000 0.458 151 Q N 0.942 120.827 119.800 0.143 0.000 2.439 151 Q HA -0.149 4.191 4.340 0.000 0.000 0.211 151 Q C -0.667 175.374 176.000 0.068 0.000 0.978 151 Q CA 0.954 56.807 55.803 0.084 0.000 0.897 151 Q CB 0.169 28.956 28.738 0.082 0.000 0.956 151 Q HN 0.352 nan 8.270 nan 0.000 0.483 152 D N 0.864 121.307 120.400 0.072 0.000 2.462 152 D HA 0.319 4.959 4.640 0.000 0.000 0.249 152 D C -0.671 175.659 176.300 0.050 0.000 1.117 152 D CA -0.114 53.917 54.000 0.052 0.000 0.900 152 D CB 0.734 41.559 40.800 0.043 0.000 1.039 152 D HN 0.112 nan 8.370 nan 0.000 0.516 158 F N -0.049 119.919 119.950 0.030 0.000 2.170 158 F HA 0.043 4.570 4.527 0.000 0.000 0.523 158 F C 0.519 176.340 175.800 0.035 0.000 1.290 158 F CA 1.100 59.122 58.000 0.037 0.000 1.675 158 F CB -1.112 37.910 39.000 0.038 0.000 2.677 158 F HN 1.645 nan 8.300 nan 0.000 0.725 159 T N 1.242 115.681 114.554 -0.191 0.000 2.753 159 T HA 0.249 4.599 4.350 0.000 0.000 0.309 159 T C 1.110 175.722 174.700 -0.147 0.000 1.043 159 T CA 0.399 62.435 62.100 -0.106 0.000 0.964 159 T CB 1.260 70.065 68.868 -0.106 0.000 1.206 159 T HN 0.793 nan 8.240 nan 0.000 0.528 160 E N 0.016 120.203 120.200 -0.021 0.000 1.998 160 E HA -0.130 4.220 4.350 0.000 0.000 0.196 160 E C 2.157 178.765 176.600 0.014 0.000 1.003 160 E CA 0.598 57.042 56.400 0.073 0.000 0.829 160 E CB -0.131 29.637 29.700 0.114 0.000 0.777 160 E HN 0.580 nan 8.360 nan 0.000 0.460 161 R N 0.726 121.209 120.500 -0.028 0.000 2.387 161 R HA -0.093 4.247 4.340 0.000 0.000 0.203 161 R C 1.477 177.669 176.300 -0.180 0.000 1.121 161 R CA 0.348 56.405 56.100 -0.073 0.000 1.129 161 R CB 0.049 30.303 30.300 -0.076 0.000 0.905 161 R HN 0.327 nan 8.270 nan 0.000 0.477 162 E N -0.552 119.428 120.200 -0.366 0.000 2.051 162 E HA -0.108 4.242 4.350 0.000 0.000 0.189 162 E C 1.757 178.212 176.600 -0.243 0.000 0.979 162 E CA 1.045 57.100 56.400 -0.575 0.000 0.803 162 E CB 0.042 28.855 29.700 -1.477 0.000 0.761 162 E HN 0.380 nan 8.360 nan 0.000 0.451 163 A N 1.297 124.164 122.820 0.079 0.000 2.067 163 A HA -0.102 4.218 4.320 0.000 0.000 0.217 163 A C 2.184 179.913 177.584 0.241 0.000 1.156 163 A CA 1.223 53.607 52.037 0.579 0.000 0.683 163 A CB -0.353 19.182 19.000 0.893 0.000 0.808 163 A HN 0.204 nan 8.150 nan 0.000 0.455 164 S N 0.574 116.224 115.700 -0.083 0.000 2.456 164 S HA -0.298 4.172 4.470 0.000 0.000 0.232 164 S C 1.755 176.148 174.600 -0.345 0.000 1.046 164 S CA 2.076 59.854 58.200 -0.703 0.000 1.175 164 S CB -0.574 62.233 63.200 -0.654 0.000 1.129 164 S HN 0.653 nan 8.310 nan 0.000 0.420 165 E N 0.232 120.308 120.200 -0.206 0.000 2.265 165 E HA -0.038 4.312 4.350 0.000 0.000 0.196 165 E C 2.098 178.674 176.600 -0.040 0.000 0.996 165 E CA 0.784 57.111 56.400 -0.121 0.000 0.832 165 E CB -0.170 29.480 29.700 -0.084 0.000 0.756 165 E HN 0.473 nan 8.360 nan 0.000 0.491 166 I N 0.529 121.121 120.570 0.036 0.000 2.353 166 I HA -0.190 3.980 4.170 0.000 0.000 0.248 166 I C 2.004 178.162 176.117 0.068 0.000 1.119 166 I CA 0.995 62.350 61.300 0.093 0.000 1.417 166 I CB -0.184 37.949 38.000 0.222 0.000 1.078 166 I HN 0.246 nan 8.210 nan 0.000 0.421 167 M N 0.001 119.669 119.600 0.113 0.000 2.193 167 M HA -0.119 4.361 4.480 0.000 0.000 0.265 167 M C 1.977 178.362 176.300 0.142 0.000 1.071 167 M CA 1.195 56.602 55.300 0.180 0.000 1.140 167 M CB -1.180 31.674 32.600 0.424 0.000 1.369 167 M HN 0.067 nan 8.290 nan 0.000 0.423 168 K N 0.017 120.448 120.400 0.052 0.000 2.616 168 K HA -0.035 4.285 4.320 0.000 0.000 0.192 168 K C 1.055 177.598 176.600 -0.096 0.000 1.031 168 K CA 0.644 56.952 56.287 0.036 0.000 1.004 168 K CB 0.274 32.714 32.500 -0.100 0.000 0.810 168 K HN 0.152 nan 8.250 nan 0.000 0.497 169 S N 0.206 115.814 115.700 -0.152 0.000 2.691 169 S HA 0.187 4.657 4.470 0.000 0.000 0.241 169 S C 1.267 175.671 174.600 -0.327 0.000 1.077 169 S CA -0.258 57.719 58.200 -0.372 0.000 0.900 169 S CB 0.164 63.199 63.200 -0.275 0.000 0.805 169 S HN 0.245 nan 8.310 nan 0.000 0.529 170 I N 2.556 123.017 120.570 -0.181 0.000 3.330 170 I HA -0.086 4.084 4.170 0.000 0.000 0.298 170 I C 1.757 177.762 176.117 -0.186 0.000 1.317 170 I CA 0.532 61.734 61.300 -0.163 0.000 1.334 170 I CB -0.605 37.319 38.000 -0.127 0.000 1.031 170 I HN 0.342 nan 8.210 nan 0.000 0.547 171 G N 0.699 109.393 108.800 -0.176 0.000 2.808 171 G HA2 -0.016 3.944 3.960 0.000 0.000 0.210 171 G HA3 -0.016 3.944 3.960 0.000 0.000 0.210 171 G C 1.119 175.946 174.900 -0.122 0.000 1.177 171 G CA -0.188 44.822 45.100 -0.150 0.000 0.853 171 G HN 0.399 nan 8.290 nan 0.000 0.625 172 E N 1.150 121.278 120.200 -0.120 0.000 2.533 172 E HA 0.153 4.503 4.350 0.000 0.000 0.203 172 E C 2.123 178.712 176.600 -0.018 0.000 1.101 172 E CA 0.316 56.680 56.400 -0.060 0.000 0.894 172 E CB 0.081 29.736 29.700 -0.076 0.000 0.843 172 E HN 0.400 nan 8.360 nan 0.000 0.552 173 A N 1.088 123.866 122.820 -0.070 0.000 1.901 173 A HA -0.025 4.295 4.320 0.000 0.000 0.210 173 A C 1.988 179.513 177.584 -0.098 0.000 1.208 173 A CA 0.305 52.322 52.037 -0.033 0.000 0.644 173 A CB 0.104 19.058 19.000 -0.076 0.000 0.863 173 A HN 0.112 nan 8.150 nan 0.000 0.454 174 I N 0.431 120.873 120.570 -0.213 0.000 2.676 174 I HA -0.125 4.045 4.170 0.000 0.000 0.259 174 I C 2.208 178.115 176.117 -0.351 0.000 1.194 174 I CA 1.016 62.069 61.300 -0.412 0.000 1.473 174 I CB -1.545 36.166 38.000 -0.482 0.000 1.096 174 I HN 0.413 nan 8.210 nan 0.000 0.443 175 Q N 1.652 121.370 119.800 -0.137 0.000 1.336 175 Q HA -0.266 4.074 4.340 0.000 0.000 0.641 175 Q C 1.695 177.723 176.000 0.047 0.000 0.951 175 Q CA 1.625 57.421 55.803 -0.011 0.000 0.888 175 Q CB -0.971 27.797 28.738 0.051 0.000 0.929 175 Q HN 0.415 nan 8.270 nan 0.000 0.335 176 Y N 0.455 120.745 120.300 -0.018 0.000 2.822 176 Y HA -0.079 4.471 4.550 0.000 0.000 0.347 176 Y C 0.629 176.537 175.900 0.013 0.000 1.213 176 Y CA 0.410 58.514 58.100 0.007 0.000 1.279 176 Y CB -0.267 38.199 38.460 0.011 0.000 1.107 176 Y HN 0.226 nan 8.280 nan 0.000 0.491 177 L N -1.999 119.212 121.223 -0.019 0.000 2.488 177 L HA -0.022 4.318 4.340 0.000 0.000 0.186 177 L C 1.899 178.797 176.870 0.046 0.000 1.124 177 L CA 0.242 55.057 54.840 -0.042 0.000 0.838 177 L CB -0.435 41.604 42.059 -0.033 0.000 1.107 177 L HN 0.209 nan 8.230 nan 0.000 0.494 178 H N -0.570 118.463 119.070 -0.062 0.000 2.543 178 H HA -0.091 4.465 4.556 0.000 0.000 0.286 178 H C 2.186 177.487 175.328 -0.046 0.000 1.037 178 H CA 0.837 56.855 56.048 -0.050 0.000 1.250 178 H CB 0.264 30.011 29.762 -0.025 0.000 1.373 178 H HN 0.341 nan 8.280 nan 0.000 0.580 179 S N 1.064 116.802 115.700 0.062 0.000 2.522 179 S HA -0.033 4.437 4.470 0.000 0.000 0.227 179 S C 1.433 176.000 174.600 -0.054 0.000 0.986 179 S CA 0.387 58.598 58.200 0.017 0.000 0.929 179 S CB -0.368 62.858 63.200 0.044 0.000 0.769 179 S HN 0.587 nan 8.310 nan 0.000 0.529 180 I N -2.985 117.521 120.570 -0.108 0.000 3.813 180 I HA 0.508 4.678 4.170 0.000 0.000 0.323 180 I C -0.551 175.520 176.117 -0.075 0.000 1.536 180 I CA -0.842 60.384 61.300 -0.124 0.000 1.083 180 I CB -0.876 36.977 38.000 -0.245 0.000 1.265 180 I HN -0.004 nan 8.210 nan 0.000 0.507 181 N N 2.232 120.908 118.700 -0.040 0.000 2.753 181 N HA -0.093 4.647 4.740 0.000 0.000 0.252 181 N C -1.148 174.325 175.510 -0.061 0.000 1.071 181 N CA 0.745 53.763 53.050 -0.053 0.000 0.690 181 N CB -0.941 37.516 38.487 -0.051 0.000 0.906 181 N HN 0.599 nan 8.380 nan 0.000 0.552 182 I N -0.982 119.569 120.570 -0.033 0.000 2.607 182 I HA 0.681 4.851 4.170 0.000 0.000 0.290 182 I C -0.110 176.019 176.117 0.019 0.000 1.129 182 I CA -1.107 60.165 61.300 -0.046 0.000 1.042 182 I CB 2.131 40.091 38.000 -0.068 0.000 1.242 182 I HN 0.140 nan 8.210 nan 0.000 0.421 183 A N 2.847 125.634 122.820 -0.056 0.000 2.305 183 A HA 0.435 4.755 4.320 0.000 0.000 0.322 183 A C 0.428 178.007 177.584 -0.009 0.000 1.187 183 A CA -0.291 51.765 52.037 0.031 0.000 0.825 183 A CB 0.516 19.475 19.000 -0.068 0.000 1.164 183 A HN 0.881 nan 8.150 nan 0.000 0.498 184 H N 1.434 120.459 119.070 -0.076 0.000 2.353 184 H HA -0.029 4.527 4.556 0.000 0.000 0.300 184 H C 0.805 176.100 175.328 -0.055 0.000 1.090 184 H CA 2.410 58.360 56.048 -0.164 0.000 1.327 184 H CB 0.041 29.739 29.762 -0.107 0.000 1.383 184 H HN 0.763 nan 8.280 nan 0.000 0.508 185 R N -0.328 120.187 120.500 0.025 0.000 3.774 185 R HA -0.207 4.133 4.340 0.000 0.000 0.320 185 R C -0.789 175.466 176.300 -0.075 0.000 1.175 185 R CA 1.064 57.132 56.100 -0.055 0.000 0.849 185 R CB -2.180 28.057 30.300 -0.106 0.000 1.365 185 R HN 0.663 nan 8.270 nan 0.000 0.502 186 D N -1.216 119.208 120.400 0.040 0.000 4.466 186 D HA 0.015 4.655 4.640 0.000 0.000 0.145 186 D C -0.773 175.679 176.300 0.252 0.000 1.005 186 D CA -0.113 53.943 54.000 0.093 0.000 1.051 186 D CB 0.150 41.057 40.800 0.179 0.000 1.378 186 D HN -0.007 nan 8.370 nan 0.000 0.747 187 V N 2.176 122.255 119.914 0.276 0.000 2.686 187 V HA 0.567 4.688 4.120 0.000 0.000 0.295 187 V C 0.624 176.768 176.094 0.082 0.000 1.055 187 V CA 0.623 63.047 62.300 0.207 0.000 1.050 187 V CB 1.308 33.166 31.823 0.058 0.000 0.984 187 V HN 0.381 nan 8.190 nan 0.000 0.482 188 K N 3.440 123.868 120.400 0.047 0.000 2.670 188 K HA 0.469 4.789 4.320 0.000 0.000 0.289 188 K C -2.868 173.695 176.600 -0.061 0.000 1.045 188 K CA -1.312 54.980 56.287 0.007 0.000 0.834 188 K CB 0.696 33.226 32.500 0.051 0.000 1.531 188 K HN 0.113 nan 8.250 nan 0.000 0.376 189 P HA -0.093 nan 4.420 nan 0.000 0.214 189 P C 0.028 177.254 177.300 -0.123 0.000 1.162 189 P CA 1.341 64.296 63.100 -0.242 0.000 0.874 189 P CB -0.035 31.540 31.700 -0.209 0.000 0.784 190 E N -0.568 119.616 120.200 -0.027 0.000 2.499 190 E HA -0.101 4.249 4.350 0.000 0.000 0.207 190 E C 0.272 176.887 176.600 0.025 0.000 1.175 190 E CA 0.719 57.126 56.400 0.011 0.000 0.932 190 E CB -1.291 28.433 29.700 0.040 0.000 0.906 190 E HN 0.470 nan 8.360 nan 0.000 0.556 191 N N -1.293 117.412 118.700 0.007 0.000 1.938 191 N HA 0.151 4.891 4.740 0.000 0.000 0.225 191 N C 0.268 175.765 175.510 -0.021 0.000 1.400 191 N CA -0.029 53.048 53.050 0.045 0.000 0.772 191 N CB 0.565 39.142 38.487 0.151 0.000 1.124 191 N HN 0.007 nan 8.380 nan 0.000 0.513 192 L N 1.406 122.576 121.223 -0.088 0.000 2.592 192 L HA 0.301 4.641 4.340 0.000 0.000 0.227 192 L C 0.210 176.981 176.870 -0.164 0.000 1.127 192 L CA -0.023 54.726 54.840 -0.151 0.000 0.884 192 L CB -0.114 41.809 42.059 -0.226 0.000 1.065 192 L HN 0.147 nan 8.230 nan 0.000 0.457 193 L N -0.013 121.159 121.223 -0.086 0.000 3.088 193 L HA -0.251 4.089 4.340 0.000 0.000 0.376 193 L C -0.197 176.618 176.870 -0.090 0.000 1.239 193 L CA 0.982 55.800 54.840 -0.037 0.000 0.807 193 L CB -0.524 41.540 42.059 0.007 0.000 1.047 193 L HN 0.068 nan 8.230 nan 0.000 0.635 194 Y N 1.179 121.482 120.300 0.005 0.000 2.328 194 Y HA 0.069 4.619 4.550 -0.000 0.000 0.337 194 Y C 1.349 177.257 175.900 0.013 0.000 1.008 194 Y CA 0.419 58.527 58.100 0.013 0.000 1.129 194 Y CB 1.729 40.199 38.460 0.018 0.000 1.185 194 Y HN 0.752 nan 8.280 nan 0.000 0.476 195 T N 2.057 116.718 114.554 0.177 0.000 2.364 195 T HA -0.206 4.144 4.350 0.000 0.000 0.234 195 T C 0.810 175.580 174.700 0.117 0.000 1.421 195 T CA 2.338 64.506 62.100 0.114 0.000 1.176 195 T CB -0.431 68.495 68.868 0.096 0.000 0.859 195 T HN 0.732 nan 8.240 nan 0.000 0.407 196 S N -0.793 114.980 115.700 0.121 0.000 2.837 196 S HA 0.543 5.013 4.470 0.000 0.000 0.314 196 S C 0.881 175.510 174.600 0.047 0.000 1.098 196 S CA -0.883 57.358 58.200 0.069 0.000 0.903 196 S CB 1.390 64.616 63.200 0.044 0.000 1.310 196 S HN 0.543 nan 8.310 nan 0.000 0.581 197 K N 0.282 120.692 120.400 0.018 0.000 2.103 197 K HA 0.046 4.366 4.320 0.000 0.000 0.204 197 K C 0.098 176.676 176.600 -0.036 0.000 1.052 197 K CA 0.640 56.922 56.287 -0.009 0.000 0.945 197 K CB -0.284 32.213 32.500 -0.005 0.000 0.722 197 K HN 0.369 nan 8.250 nan 0.000 0.443 198 R N 2.603 123.091 120.500 -0.020 0.000 2.485 198 R HA -0.038 4.302 4.340 0.000 0.000 0.304 198 R C -1.805 174.451 176.300 -0.074 0.000 0.934 198 R CA -0.656 55.426 56.100 -0.030 0.000 1.102 198 R CB -0.205 30.093 30.300 -0.003 0.000 0.906 198 R HN 0.111 nan 8.270 nan 0.000 0.407 199 P HA -0.087 nan 4.420 nan 0.000 0.239 199 P C -0.002 177.260 177.300 -0.064 0.000 1.184 199 P CA 0.984 63.995 63.100 -0.148 0.000 0.760 199 P CB 0.248 31.876 31.700 -0.120 0.000 0.884 200 N N -0.568 118.124 118.700 -0.014 0.000 2.227 200 N HA 0.124 4.864 4.740 0.000 0.000 0.196 200 N C 1.235 176.779 175.510 0.057 0.000 1.142 200 N CA 0.293 53.358 53.050 0.025 0.000 0.887 200 N CB -0.078 38.415 38.487 0.010 0.000 1.022 200 N HN -0.128 nan 8.380 nan 0.000 0.500 201 A N 0.851 123.712 122.820 0.068 0.000 2.532 201 A HA 0.314 4.634 4.320 0.000 0.000 0.180 201 A C 0.661 178.307 177.584 0.104 0.000 1.274 201 A CA 1.408 53.490 52.037 0.075 0.000 0.785 201 A CB -0.626 18.417 19.000 0.072 0.000 0.945 201 A HN 0.383 nan 8.150 nan 0.000 0.536 202 I N -4.259 116.393 120.570 0.136 0.000 3.006 202 I HA 0.656 4.826 4.170 0.000 0.000 0.306 202 I C -1.460 174.682 176.117 0.041 0.000 1.250 202 I CA -1.019 60.328 61.300 0.077 0.000 0.996 202 I CB 2.069 40.040 38.000 -0.049 0.000 1.261 202 I HN 0.340 nan 8.210 nan 0.000 0.442 203 L N 3.445 124.658 121.223 -0.017 0.000 2.316 203 L HA 0.622 4.962 4.340 0.000 0.000 0.280 203 L C -0.910 175.935 176.870 -0.042 0.000 1.006 203 L CA -0.247 54.475 54.840 -0.195 0.000 0.836 203 L CB 0.937 42.867 42.059 -0.215 0.000 1.221 203 L HN 0.656 nan 8.230 nan 0.000 0.418 204 K N 4.040 124.364 120.400 -0.126 0.000 2.328 204 K HA 0.602 4.922 4.320 0.000 0.000 0.246 204 K C -1.464 175.098 176.600 -0.063 0.000 0.955 204 K CA -1.040 55.213 56.287 -0.056 0.000 0.817 204 K CB 2.713 35.182 32.500 -0.052 0.000 1.208 204 K HN 0.458 nan 8.250 nan 0.000 0.432 205 L N 1.213 122.416 121.223 -0.033 0.000 2.334 205 L HA 0.533 4.873 4.340 0.000 0.000 0.275 205 L C -0.204 176.681 176.870 0.025 0.000 1.036 205 L CA 0.490 55.302 54.840 -0.046 0.000 0.807 205 L CB 1.621 43.615 42.059 -0.108 0.000 1.231 205 L HN 0.895 nan 8.230 nan 0.000 0.438 206 T N -0.285 114.325 114.554 0.093 0.000 2.654 206 T HA 0.475 4.825 4.350 0.000 0.000 0.289 206 T C -0.797 174.118 174.700 0.360 0.000 1.062 206 T CA -0.394 61.808 62.100 0.170 0.000 1.041 206 T CB 0.806 69.737 68.868 0.106 0.000 1.417 206 T HN 0.789 nan 8.240 nan 0.000 0.510 207 D N -0.008 120.559 120.400 0.278 0.000 4.543 207 D HA -0.147 4.493 4.640 0.000 0.000 0.236 207 D C -0.861 175.674 176.300 0.391 0.000 1.047 207 D CA 0.341 54.494 54.000 0.255 0.000 1.254 207 D CB -0.808 40.076 40.800 0.141 0.000 0.762 207 D HN 0.487 nan 8.370 nan 0.000 0.381 208 F N 1.619 121.566 119.950 -0.006 0.000 2.819 208 F HA 0.389 4.916 4.527 0.000 0.000 0.294 208 F C 2.010 177.756 175.800 -0.089 0.000 1.166 208 F CA 0.092 58.032 58.000 -0.099 0.000 1.374 208 F CB 0.438 39.347 39.000 -0.152 0.000 0.956 208 F HN 0.388 nan 8.300 nan 0.000 0.509 209 G N -1.364 107.431 108.800 -0.008 0.000 2.712 209 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 209 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 209 G C 1.311 176.078 174.900 -0.222 0.000 1.142 209 G CA 0.458 45.477 45.100 -0.135 0.000 0.789 209 G HN 0.234 nan 8.290 nan 0.000 0.535 210 F N 0.876 120.746 119.950 -0.134 0.000 2.514 210 F HA 0.523 5.050 4.527 -0.000 0.000 0.281 210 F C 1.848 177.544 175.800 -0.174 0.000 1.060 210 F CA -0.707 57.207 58.000 -0.145 0.000 1.397 210 F CB -0.525 38.375 39.000 -0.167 0.000 1.129 210 F HN 0.105 nan 8.300 nan 0.000 0.620 211 A N 2.286 125.051 122.820 -0.091 0.000 2.415 211 A HA -0.113 4.207 4.320 0.000 0.000 0.290 211 A C 0.454 177.985 177.584 -0.088 0.000 0.912 211 A CA 0.982 52.898 52.037 -0.201 0.000 1.181 211 A CB -0.678 18.068 19.000 -0.423 0.000 0.728 211 A HN 0.395 nan 8.150 nan 0.000 0.348 212 K N 1.988 122.334 120.400 -0.090 0.000 2.435 212 K HA 0.463 4.783 4.320 0.000 0.000 0.251 212 K C -0.414 176.145 176.600 -0.067 0.000 0.954 212 K CA -0.605 55.647 56.287 -0.058 0.000 0.820 212 K CB 1.652 34.118 32.500 -0.057 0.000 1.292 212 K HN 0.831 nan 8.250 nan 0.000 0.436 213 E N 0.480 120.652 120.200 -0.047 0.000 2.313 213 E HA 0.137 4.487 4.350 0.000 0.000 0.272 213 E C -0.780 175.784 176.600 -0.060 0.000 1.038 213 E CA -0.381 55.992 56.400 -0.045 0.000 0.863 213 E CB 0.964 30.651 29.700 -0.022 0.000 1.060 213 E HN 0.564 nan 8.360 nan 0.000 0.402 214 T N 0.511 115.025 114.554 -0.067 0.000 3.350 214 T HA 0.324 4.674 4.350 0.000 0.000 0.246 214 T C -0.182 174.484 174.700 -0.056 0.000 1.284 214 T CA -0.684 61.371 62.100 -0.075 0.000 1.329 214 T CB 0.515 69.318 68.868 -0.107 0.000 1.033 214 T HN 0.293 nan 8.240 nan 0.000 0.632 240 Y N -0.199 120.060 120.300 -0.067 0.000 3.016 240 Y HA -0.205 4.345 4.550 -0.000 0.000 0.343 240 Y C 0.855 176.702 175.900 -0.090 0.000 1.039 240 Y CA 0.181 58.236 58.100 -0.074 0.000 1.913 240 Y CB -0.530 37.894 38.460 -0.061 0.000 2.044 240 Y HN 0.303 nan 8.280 nan 0.000 0.363 241 D N 1.163 121.463 120.400 -0.166 0.000 2.327 241 D HA -0.071 4.569 4.640 0.000 0.000 0.205 241 D C 1.516 177.729 176.300 -0.144 0.000 0.989 241 D CA 0.452 54.349 54.000 -0.171 0.000 0.873 241 D CB 0.197 40.883 40.800 -0.189 0.000 0.955 241 D HN 0.541 nan 8.370 nan 0.000 0.515 242 K N 0.265 120.542 120.400 -0.205 0.000 2.360 242 K HA -0.088 4.232 4.320 0.000 0.000 0.201 242 K C 1.884 178.465 176.600 -0.031 0.000 1.046 242 K CA 1.045 57.125 56.287 -0.345 0.000 0.940 242 K CB 0.045 32.289 32.500 -0.427 0.000 0.748 242 K HN 0.106 nan 8.250 nan 0.000 0.465 243 S N -0.224 115.491 115.700 0.025 0.000 2.489 243 S HA -0.103 4.367 4.470 0.000 0.000 0.228 243 S C 2.144 176.803 174.600 0.099 0.000 0.995 243 S CA 0.479 58.730 58.200 0.085 0.000 0.934 243 S CB -0.399 62.861 63.200 0.100 0.000 0.771 243 S HN 0.325 nan 8.310 nan 0.000 0.522 244 C N 2.306 121.647 119.300 0.068 0.000 2.432 244 C HA -0.046 4.414 4.460 0.000 0.000 0.277 244 C C 2.216 177.308 174.990 0.170 0.000 1.249 244 C CA 1.191 60.262 59.018 0.088 0.000 1.725 244 C CB -1.242 26.507 27.740 0.016 0.000 2.028 244 C HN 0.586 nan 8.230 nan 0.000 0.477 245 D N 0.176 120.676 120.400 0.166 0.000 2.312 245 D HA -0.056 4.584 4.640 0.000 0.000 0.211 245 D C 2.017 178.367 176.300 0.083 0.000 0.964 245 D CA 0.815 54.899 54.000 0.140 0.000 0.877 245 D CB -0.288 40.614 40.800 0.169 0.000 0.924 245 D HN 0.456 nan 8.370 nan 0.000 0.515 246 M N -1.066 118.612 119.600 0.129 0.000 2.349 246 M HA -0.037 4.443 4.480 0.000 0.000 0.266 246 M C 2.045 178.442 176.300 0.162 0.000 1.076 246 M CA 0.414 55.763 55.300 0.082 0.000 1.126 246 M CB -0.901 31.763 32.600 0.107 0.000 1.392 246 M HN 0.270 nan 8.290 nan 0.000 0.440 247 W N 1.804 123.083 121.300 -0.036 0.000 2.260 247 W HA -0.293 4.367 4.660 -0.000 0.000 0.326 247 W C 2.156 178.631 176.519 -0.072 0.000 1.229 247 W CA 1.668 58.978 57.345 -0.059 0.000 1.190 247 W CB -0.300 29.118 29.460 -0.070 0.000 1.177 247 W HN 0.161 nan 8.180 nan 0.000 0.457 248 S N 1.398 117.036 115.700 -0.103 0.000 2.390 248 S HA -0.316 4.154 4.470 0.000 0.000 0.234 248 S C 1.628 176.083 174.600 -0.242 0.000 1.063 248 S CA 2.080 60.105 58.200 -0.291 0.000 1.108 248 S CB -1.078 62.061 63.200 -0.100 0.000 0.975 248 S HN 0.360 nan 8.310 nan 0.000 0.442 249 L N 1.087 122.226 121.223 -0.140 0.000 2.456 249 L HA -0.140 4.200 4.340 0.000 0.000 0.225 249 L C 2.006 178.807 176.870 -0.115 0.000 1.142 249 L CA 1.279 56.030 54.840 -0.150 0.000 0.796 249 L CB -0.715 41.210 42.059 -0.223 0.000 0.920 249 L HN 0.387 nan 8.230 nan 0.000 0.446 250 G N -2.234 106.458 108.800 -0.179 0.000 2.572 250 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 250 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 250 G C 1.477 176.239 174.900 -0.230 0.000 1.246 250 G CA 0.470 45.460 45.100 -0.184 0.000 0.835 250 G HN 0.089 nan 8.290 nan 0.000 0.551 251 V N 1.263 120.896 119.914 -0.467 0.000 2.285 251 V HA -0.270 3.850 4.120 0.000 0.000 0.260 251 V C 2.544 178.574 176.094 -0.106 0.000 1.089 251 V CA 2.199 64.290 62.300 -0.348 0.000 1.082 251 V CB -0.279 31.271 31.823 -0.456 0.000 0.681 251 V HN 0.428 nan 8.190 nan 0.000 0.452 252 I N -1.247 119.273 120.570 -0.083 0.000 3.749 252 I HA 0.007 4.177 4.170 0.000 0.000 0.314 252 I C 1.634 177.798 176.117 0.078 0.000 1.278 252 I CA 0.391 61.715 61.300 0.040 0.000 1.158 252 I CB 0.065 38.060 38.000 -0.008 0.000 1.018 252 I HN 0.334 nan 8.210 nan 0.000 0.435 253 M N -1.156 118.483 119.600 0.065 0.000 2.564 253 M HA 0.021 4.501 4.480 0.000 0.000 0.254 253 M C 1.817 178.153 176.300 0.060 0.000 1.299 253 M CA 0.801 56.170 55.300 0.116 0.000 1.143 253 M CB 0.294 32.974 32.600 0.134 0.000 1.427 253 M HN 0.236 nan 8.290 nan 0.000 0.538 254 Y N 1.422 121.654 120.300 -0.112 0.000 2.114 254 Y HA -0.106 4.444 4.550 0.000 0.000 0.284 254 Y C 2.046 177.785 175.900 -0.269 0.000 1.119 254 Y CA 1.964 59.952 58.100 -0.187 0.000 1.108 254 Y CB -0.344 38.001 38.460 -0.191 0.000 0.995 254 Y HN 0.040 nan 8.280 nan 0.000 0.491 255 I N 0.298 120.865 120.570 -0.004 0.000 2.091 255 I HA -0.352 3.818 4.170 0.000 0.000 0.240 255 I C 2.072 178.005 176.117 -0.306 0.000 1.046 255 I CA 1.321 62.497 61.300 -0.206 0.000 1.306 255 I CB -0.564 37.359 38.000 -0.128 0.000 1.018 255 I HN 0.289 nan 8.210 nan 0.000 0.404 256 L N 1.203 122.364 121.223 -0.104 0.000 2.885 256 L HA -0.074 4.266 4.340 0.000 0.000 0.258 256 L C 1.155 177.754 176.870 -0.453 0.000 1.146 256 L CA 1.432 56.185 54.840 -0.145 0.000 0.922 256 L CB -0.617 41.525 42.059 0.137 0.000 1.138 256 L HN 0.401 nan 8.230 nan 0.000 0.431 257 L N -1.889 119.031 121.223 -0.505 0.000 3.689 257 L HA 0.027 4.367 4.340 0.000 0.000 0.344 257 L C 1.256 177.839 176.870 -0.480 0.000 1.221 257 L CA 0.160 54.714 54.840 -0.477 0.000 1.171 257 L CB 0.591 42.547 42.059 -0.172 0.000 1.540 257 L HN 0.430 nan 8.230 nan 0.000 0.631 258 C N -4.654 114.298 119.300 -0.580 0.000 4.160 258 C HA 0.691 5.151 4.460 0.000 0.000 0.545 258 C C 1.554 176.366 174.990 -0.297 0.000 1.470 258 C CA 0.342 59.083 59.018 -0.463 0.000 2.412 258 C CB 0.803 28.090 27.740 -0.754 0.000 3.601 258 C HN 0.522 nan 8.230 nan 0.000 0.589 259 G N 0.723 109.290 108.800 -0.390 0.000 2.179 259 G HA2 -0.077 3.883 3.960 0.000 0.000 0.220 259 G HA3 -0.077 3.883 3.960 0.000 0.000 0.220 259 G C -0.317 174.530 174.900 -0.089 0.000 0.990 259 G CA 0.637 45.587 45.100 -0.250 0.000 0.646 259 G HN 1.456 nan 8.290 nan 0.000 0.517 260 Y N -0.977 119.274 120.300 -0.082 0.000 2.570 260 Y HA 0.845 5.395 4.550 0.000 0.000 0.345 260 Y C -2.698 173.301 175.900 0.164 0.000 1.014 260 Y CA -3.466 54.671 58.100 0.061 0.000 1.063 260 Y CB 0.866 39.445 38.460 0.198 0.000 1.272 260 Y HN 0.034 nan 8.280 nan 0.000 0.477 261 P HA 0.129 nan 4.420 nan 0.000 0.271 261 P C -2.257 175.050 177.300 0.013 0.000 1.220 261 P CA -1.513 61.669 63.100 0.136 0.000 0.768 261 P CB 1.391 33.194 31.700 0.173 0.000 0.848 262 P HA -0.085 nan 4.420 nan 0.000 0.221 262 P C 0.161 177.193 177.300 -0.448 0.000 1.145 262 P CA 1.275 63.895 63.100 -0.799 0.000 0.795 262 P CB -0.014 30.954 31.700 -1.221 0.000 0.775 263 F N -0.951 118.733 119.950 -0.444 0.000 2.397 263 F HA 0.392 4.919 4.527 0.000 0.000 0.331 263 F C 1.026 176.706 175.800 -0.200 0.000 1.090 263 F CA -0.961 56.841 58.000 -0.328 0.000 1.065 263 F CB 0.434 39.356 39.000 -0.131 0.000 1.184 263 F HN -0.155 nan 8.300 nan 0.000 0.499 296 E N 1.145 121.324 120.200 -0.034 0.000 2.140 296 E HA 0.228 4.578 4.350 0.000 0.000 0.191 296 E C 1.686 178.254 176.600 -0.053 0.000 0.973 296 E CA 0.930 57.309 56.400 -0.034 0.000 0.829 296 E CB -0.473 29.221 29.700 -0.010 0.000 0.781 296 E HN 0.692 nan 8.360 nan 0.000 0.466 297 E N 0.789 120.968 120.200 -0.036 0.000 2.149 297 E HA -0.249 4.101 4.350 0.000 0.000 0.215 297 E C 1.207 177.702 176.600 -0.174 0.000 1.055 297 E CA 2.158 58.544 56.400 -0.023 0.000 0.870 297 E CB 0.020 29.740 29.700 0.033 0.000 0.764 297 E HN 0.154 nan 8.360 nan 0.000 0.463 298 V N -0.028 119.700 119.914 -0.309 0.000 3.649 298 V HA 0.047 4.167 4.120 0.000 0.000 0.275 298 V C 1.487 177.387 176.094 -0.323 0.000 1.281 298 V CA 0.773 62.742 62.300 -0.552 0.000 1.143 298 V CB -0.055 31.267 31.823 -0.836 0.000 0.892 298 V HN 0.161 nan 8.190 nan 0.000 0.441 299 K N -0.492 119.802 120.400 -0.176 0.000 2.276 299 K HA 0.170 4.490 4.320 0.000 0.000 0.198 299 K C 1.904 178.466 176.600 -0.062 0.000 1.052 299 K CA 0.521 56.756 56.287 -0.087 0.000 0.984 299 K CB 0.009 32.482 32.500 -0.044 0.000 0.836 299 K HN 0.269 nan 8.250 nan 0.000 0.490 300 M N 1.060 120.619 119.600 -0.069 0.000 2.101 300 M HA -0.077 4.403 4.480 0.000 0.000 0.259 300 M C 1.754 178.025 176.300 -0.048 0.000 1.083 300 M CA 1.333 56.615 55.300 -0.031 0.000 1.114 300 M CB -0.377 32.224 32.600 0.002 0.000 1.281 300 M HN 0.046 nan 8.290 nan 0.000 0.422 301 L N 0.292 121.441 121.223 -0.124 0.000 2.468 301 L HA -0.219 4.121 4.340 0.000 0.000 0.225 301 L C 1.853 178.676 176.870 -0.078 0.000 1.139 301 L CA 1.712 56.447 54.840 -0.176 0.000 0.792 301 L CB -0.645 41.096 42.059 -0.530 0.000 0.916 301 L HN 0.480 nan 8.230 nan 0.000 0.446 302 I N -1.748 118.776 120.570 -0.077 0.000 2.628 302 I HA -0.127 4.043 4.170 0.000 0.000 0.255 302 I C 2.179 178.318 176.117 0.036 0.000 1.119 302 I CA 0.245 61.536 61.300 -0.015 0.000 1.448 302 I CB -0.159 37.828 38.000 -0.021 0.000 1.133 302 I HN 0.153 nan 8.210 nan 0.000 0.438 303 R N 1.140 121.657 120.500 0.029 0.000 2.249 303 R HA -0.137 4.203 4.340 0.000 0.000 0.230 303 R C 1.585 177.931 176.300 0.078 0.000 1.121 303 R CA 1.177 57.308 56.100 0.052 0.000 0.997 303 R CB -0.496 29.825 30.300 0.034 0.000 0.867 303 R HN 0.449 nan 8.270 nan 0.000 0.465 304 N N 1.075 119.821 118.700 0.077 0.000 2.187 304 N HA -0.032 4.708 4.740 0.000 0.000 0.190 304 N C 1.852 177.439 175.510 0.129 0.000 1.052 304 N CA 0.912 54.018 53.050 0.093 0.000 0.863 304 N CB -0.647 37.896 38.487 0.093 0.000 1.041 304 N HN 0.033 nan 8.380 nan 0.000 0.447 305 L N 0.409 121.718 121.223 0.144 0.000 2.137 305 L HA -0.126 4.214 4.340 0.000 0.000 0.213 305 L C 0.642 177.669 176.870 0.261 0.000 1.085 305 L CA 1.012 55.955 54.840 0.172 0.000 0.760 305 L CB -0.875 41.264 42.059 0.133 0.000 0.893 305 L HN 0.138 nan 8.230 nan 0.000 0.434 306 L N 1.297 122.659 121.223 0.230 0.000 2.719 306 L HA 0.197 4.537 4.340 0.000 0.000 0.236 306 L C 0.129 177.151 176.870 0.253 0.000 1.285 306 L CA -0.140 54.914 54.840 0.356 0.000 1.222 306 L CB -0.271 41.924 42.059 0.227 0.000 1.493 306 L HN 0.064 nan 8.230 nan 0.000 0.415 307 K N 0.153 120.664 120.400 0.185 0.000 2.110 307 K HA 0.335 4.655 4.320 0.000 0.000 0.263 307 K C 1.123 177.725 176.600 0.003 0.000 0.975 307 K CA -0.271 56.065 56.287 0.082 0.000 0.895 307 K CB 1.900 34.423 32.500 0.039 0.000 1.060 307 K HN 0.161 nan 8.250 nan 0.000 0.448 308 T N -2.342 112.197 114.554 -0.025 0.000 3.129 308 T HA 0.000 4.350 4.350 0.000 0.000 0.251 308 T C 0.397 175.017 174.700 -0.133 0.000 1.117 308 T CA 0.104 62.142 62.100 -0.104 0.000 1.034 308 T CB 0.053 68.902 68.868 -0.033 0.000 0.968 308 T HN 0.411 nan 8.240 nan 0.000 0.526 309 E N 1.731 121.871 120.200 -0.100 0.000 2.145 309 E HA 0.402 4.752 4.350 0.000 0.000 0.262 309 E C -2.180 174.349 176.600 -0.120 0.000 0.883 309 E CA -3.048 53.287 56.400 -0.109 0.000 0.748 309 E CB 1.659 31.305 29.700 -0.090 0.000 1.140 309 E HN -0.147 nan 8.360 nan 0.000 0.417 310 P HA -0.263 nan 4.420 nan 0.000 0.219 310 P C 0.945 178.172 177.300 -0.121 0.000 1.153 310 P CA 2.400 65.442 63.100 -0.095 0.000 0.865 310 P CB 0.146 31.842 31.700 -0.007 0.000 0.788 311 T N -5.034 109.399 114.554 -0.201 0.000 3.035 311 T HA -0.002 4.348 4.350 0.000 0.000 0.259 311 T C 1.847 176.496 174.700 -0.085 0.000 1.078 311 T CA 0.480 62.469 62.100 -0.184 0.000 1.132 311 T CB -0.675 68.032 68.868 -0.268 0.000 0.900 311 T HN 0.131 nan 8.240 nan 0.000 0.480 312 Q N 0.406 120.168 119.800 -0.064 0.000 2.369 312 Q HA 0.133 4.473 4.340 0.000 0.000 0.206 312 Q C 1.158 177.164 176.000 0.009 0.000 0.963 312 Q CA 0.141 55.931 55.803 -0.022 0.000 0.894 312 Q CB 0.045 28.773 28.738 -0.018 0.000 0.965 312 Q HN 0.429 nan 8.270 nan 0.000 0.475 313 R N 1.789 122.292 120.500 0.005 0.000 2.357 313 R HA 0.056 4.396 4.340 0.000 0.000 0.330 313 R C 0.153 176.494 176.300 0.068 0.000 1.102 313 R CA -0.152 55.975 56.100 0.045 0.000 0.974 313 R CB -0.033 30.286 30.300 0.031 0.000 1.002 313 R HN 0.180 nan 8.270 nan 0.000 0.463 314 M N 2.837 122.492 119.600 0.091 0.000 2.138 314 M HA -0.150 4.330 4.480 0.000 0.000 0.301 314 M C 0.002 176.371 176.300 0.115 0.000 0.929 314 M CA 1.460 56.827 55.300 0.112 0.000 0.994 314 M CB 0.425 33.118 32.600 0.154 0.000 1.379 314 M HN 0.719 nan 8.290 nan 0.000 0.416 315 T N 1.055 115.684 114.554 0.125 0.000 2.952 315 T HA 0.364 4.714 4.350 0.000 0.000 0.286 315 T C 0.587 175.375 174.700 0.147 0.000 1.024 315 T CA -0.846 61.329 62.100 0.125 0.000 1.029 315 T CB 1.187 70.119 68.868 0.108 0.000 1.094 315 T HN 0.704 nan 8.240 nan 0.000 0.515 316 I N 1.086 121.735 120.570 0.131 0.000 2.916 316 I HA 0.021 4.191 4.170 0.000 0.000 0.267 316 I C 1.763 177.965 176.117 0.141 0.000 1.263 316 I CA 1.414 62.770 61.300 0.093 0.000 1.471 316 I CB -0.467 37.548 38.000 0.024 0.000 1.089 316 I HN 0.852 nan 8.210 nan 0.000 0.468 317 T N -0.342 114.296 114.554 0.142 0.000 3.037 317 T HA 0.081 4.431 4.350 0.000 0.000 0.251 317 T C 1.573 176.361 174.700 0.147 0.000 1.079 317 T CA 0.411 62.590 62.100 0.132 0.000 1.067 317 T CB 0.063 68.989 68.868 0.097 0.000 0.948 317 T HN 0.413 nan 8.240 nan 0.000 0.496 318 E N 0.718 121.019 120.200 0.167 0.000 2.046 318 E HA -0.033 4.317 4.350 0.000 0.000 0.190 318 E C 1.650 178.385 176.600 0.225 0.000 0.982 318 E CA 0.787 57.288 56.400 0.169 0.000 0.800 318 E CB -0.170 29.627 29.700 0.163 0.000 0.756 318 E HN 0.409 nan 8.360 nan 0.000 0.449 319 F N 1.809 121.828 119.950 0.114 0.000 2.000 319 F HA -0.214 4.313 4.527 0.000 0.000 0.296 319 F C 1.858 177.736 175.800 0.129 0.000 1.159 319 F CA 1.361 59.440 58.000 0.132 0.000 1.183 319 F CB -0.134 38.923 39.000 0.095 0.000 0.959 319 F HN -0.086 nan 8.300 nan 0.000 0.490 320 M N 1.240 121.111 119.600 0.452 0.000 2.886 320 M HA -0.152 4.328 4.480 0.000 0.000 0.199 320 M C 0.376 176.730 176.300 0.089 0.000 1.044 320 M CA 0.985 56.423 55.300 0.230 0.000 1.095 320 M CB -1.638 31.097 32.600 0.224 0.000 1.746 320 M HN 0.446 nan 8.290 nan 0.000 0.491 321 N N -1.619 117.117 118.700 0.061 0.000 2.066 321 N HA -0.027 4.713 4.740 0.000 0.000 0.232 321 N C 0.213 175.735 175.510 0.019 0.000 1.316 321 N CA -0.018 53.053 53.050 0.035 0.000 0.847 321 N CB 0.590 39.108 38.487 0.050 0.000 1.165 321 N HN 0.392 nan 8.380 nan 0.000 0.471 322 H N 4.067 123.100 119.070 -0.062 0.000 3.107 322 H HA 0.061 4.617 4.556 0.000 0.000 0.301 322 H C -1.735 173.573 175.328 -0.034 0.000 0.981 322 H CA -0.495 55.526 56.048 -0.046 0.000 1.443 322 H CB 1.341 31.061 29.762 -0.070 0.000 1.479 322 H HN -0.005 nan 8.280 nan 0.000 0.564 323 P HA -0.148 nan 4.420 nan 0.000 0.224 323 P C 1.221 178.617 177.300 0.160 0.000 1.142 323 P CA 0.874 63.960 63.100 -0.023 0.000 0.778 323 P CB -0.139 31.496 31.700 -0.109 0.000 0.764 324 W N 0.262 121.717 121.300 0.259 0.000 2.408 324 W HA -0.109 4.551 4.660 0.000 0.000 0.311 324 W C 1.868 178.375 176.519 -0.020 0.000 1.190 324 W CA 1.221 58.629 57.345 0.106 0.000 1.321 324 W CB -0.721 28.755 29.460 0.026 0.000 1.143 324 W HN -0.240 nan 8.180 nan 0.000 0.501 325 I N 0.309 120.769 120.570 -0.184 0.000 2.286 325 I HA -0.279 3.891 4.170 0.000 0.000 0.245 325 I C 2.402 178.369 176.117 -0.251 0.000 1.104 325 I CA 1.182 62.224 61.300 -0.430 0.000 1.397 325 I CB -1.397 36.309 38.000 -0.489 0.000 1.072 325 I HN 0.084 nan 8.210 nan 0.000 0.417 326 M N 0.701 120.226 119.600 -0.127 0.000 2.113 326 M HA -0.192 4.288 4.480 0.000 0.000 0.255 326 M C 1.032 177.277 176.300 -0.092 0.000 1.073 326 M CA 1.791 57.042 55.300 -0.081 0.000 1.091 326 M CB -0.630 31.942 32.600 -0.046 0.000 1.309 326 M HN 0.391 nan 8.290 nan 0.000 0.407 327 Q N -0.976 118.761 119.800 -0.105 0.000 2.387 327 Q HA 0.681 5.021 4.340 0.000 0.000 0.273 327 Q C -0.867 175.050 176.000 -0.139 0.000 1.089 327 Q CA -0.235 55.509 55.803 -0.097 0.000 0.824 327 Q CB 2.134 30.834 28.738 -0.063 0.000 1.367 327 Q HN 0.310 nan 8.270 nan 0.000 0.443 328 S N 0.000 115.626 115.700 -0.123 0.000 2.498 328 S HA 0.000 4.470 4.470 0.000 0.000 0.327 328 S CA 0.000 nan 58.200 nan 0.000 1.107 328 S CB 0.000 nan 63.200 nan 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517