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 2fm6_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.001 0.000 0.976 24 E CB 0.000 29.701 29.700 0.001 0.000 0.812 25 V N 3.740 123.655 119.914 0.002 0.000 2.443 25 V HA 0.458 4.578 4.120 0.000 0.000 0.293 25 V C -1.759 174.337 176.094 0.002 0.000 1.021 25 V CA -1.257 61.044 62.300 0.002 0.000 0.848 25 V CB 1.424 33.249 31.823 0.002 0.000 0.998 25 V HN 0.503 nan 8.190 nan 0.000 0.424 26 P HA 0.432 nan 4.420 nan 0.000 0.276 26 P C -0.359 176.943 177.300 0.004 0.000 1.252 26 P CA -0.574 62.527 63.100 0.003 0.000 0.802 26 P CB 0.978 32.679 31.700 0.003 0.000 1.035 27 L N 1.655 122.880 121.223 0.004 0.000 2.499 27 L HA 0.140 4.480 4.340 0.000 0.000 0.281 27 L C -1.374 175.499 176.870 0.005 0.000 1.234 27 L CA -1.525 53.318 54.840 0.005 0.000 0.839 27 L CB -0.840 41.222 42.059 0.005 0.000 1.104 27 L HN 0.385 nan 8.230 nan 0.000 0.500 28 P HA 0.034 nan 4.420 nan 0.000 0.269 28 P C -0.909 176.395 177.300 0.007 0.000 1.209 28 P CA -0.432 62.672 63.100 0.007 0.000 0.776 28 P CB 0.497 32.202 31.700 0.008 0.000 0.876 29 Q N 1.008 120.812 119.800 0.007 0.000 2.432 29 Q HA 0.166 4.506 4.340 0.000 0.000 0.264 29 Q C 0.424 176.431 176.000 0.011 0.000 1.035 29 Q CA -0.171 55.637 55.803 0.008 0.000 0.908 29 Q CB 0.225 28.967 28.738 0.007 0.000 1.280 29 Q HN 0.437 nan 8.270 nan 0.000 0.455 30 L N 1.782 123.013 121.223 0.013 0.000 2.514 30 L HA 0.043 4.383 4.340 0.000 0.000 0.280 30 L C 0.784 177.666 176.870 0.020 0.000 1.223 30 L CA 0.549 55.399 54.840 0.018 0.000 0.864 30 L CB 0.061 42.132 42.059 0.020 0.000 1.118 30 L HN 0.271 nan 8.230 nan 0.000 0.494 31 R N 2.143 122.658 120.500 0.025 0.000 2.295 31 R HA 0.553 4.893 4.340 0.000 0.000 0.324 31 R C -0.305 176.022 176.300 0.045 0.000 0.968 31 R CA -0.621 55.495 56.100 0.027 0.000 0.837 31 R CB 1.665 31.979 30.300 0.025 0.000 1.133 31 R HN 0.753 nan 8.270 nan 0.000 0.450 32 A N 2.503 125.349 122.820 0.043 0.000 2.386 32 A HA 0.005 4.325 4.320 0.000 0.000 0.248 32 A C -0.790 176.860 177.584 0.109 0.000 1.082 32 A CA -0.154 51.924 52.037 0.069 0.000 0.789 32 A CB 0.144 19.169 19.000 0.040 0.000 1.025 32 A HN 0.725 nan 8.150 nan 0.000 0.490 33 Y N 2.756 123.053 120.300 -0.006 0.000 2.640 33 Y HA 0.363 4.913 4.550 -0.000 0.000 0.355 33 Y C 0.785 176.666 175.900 -0.033 0.000 1.088 33 Y CA -0.142 57.946 58.100 -0.021 0.000 1.443 33 Y CB -0.434 38.032 38.460 0.011 0.000 1.224 33 Y HN 0.686 nan 8.280 nan 0.000 0.516 34 T N 3.674 118.085 114.554 -0.239 0.000 2.902 34 T HA 0.753 5.103 4.350 0.000 0.000 0.283 34 T C -0.248 174.139 174.700 -0.521 0.000 1.009 34 T CA -0.404 61.503 62.100 -0.322 0.000 1.051 34 T CB 1.545 70.307 68.868 -0.177 0.000 0.999 34 T HN 0.627 nan 8.240 nan 0.000 0.474 35 V N -1.533 118.071 119.914 -0.518 0.000 3.159 35 V HA 0.607 4.727 4.120 0.000 0.000 0.308 35 V C -0.953 174.787 176.094 -0.589 0.000 1.190 35 V CA -1.386 60.476 62.300 -0.729 0.000 1.037 35 V CB 1.637 32.996 31.823 -0.774 0.000 1.060 35 V HN 0.818 nan 8.190 nan 0.000 0.437 36 D N 1.229 121.129 120.400 -0.835 0.000 2.478 36 D HA 0.347 4.987 4.640 0.000 0.000 0.234 36 D C 1.279 177.427 176.300 -0.253 0.000 1.154 36 D CA 0.898 54.602 54.000 -0.493 0.000 0.874 36 D CB 1.609 42.115 40.800 -0.490 0.000 1.198 36 D HN 0.974 nan 8.370 nan 0.000 0.455 37 A N 2.073 124.828 122.820 -0.108 0.000 1.940 37 A HA -0.212 4.108 4.320 0.000 0.000 0.219 37 A C 2.081 179.706 177.584 0.069 0.000 1.176 37 A CA 2.137 54.159 52.037 -0.024 0.000 0.631 37 A CB -0.616 18.374 19.000 -0.017 0.000 0.814 37 A HN 0.583 nan 8.150 nan 0.000 0.446 38 S N -1.734 114.048 115.700 0.136 0.000 2.419 38 S HA -0.187 4.283 4.470 0.000 0.000 0.233 38 S C 1.516 176.313 174.600 0.328 0.000 1.016 38 S CA 1.112 59.442 58.200 0.216 0.000 0.974 38 S CB -0.702 62.642 63.200 0.239 0.000 0.786 38 S HN 0.676 nan 8.310 nan 0.000 0.492 39 W N 1.547 122.861 121.300 0.024 0.000 2.465 39 W HA 0.330 4.990 4.660 0.000 0.000 0.268 39 W C 1.488 178.002 176.519 -0.008 0.000 1.242 39 W CA -0.168 57.193 57.345 0.026 0.000 1.248 39 W CB -0.622 28.846 29.460 0.013 0.000 1.118 39 W HN 0.319 nan 8.180 nan 0.000 0.587 40 L N 0.088 121.428 121.223 0.195 0.000 2.857 40 L HA 0.205 4.545 4.340 0.000 0.000 0.249 40 L C 0.574 177.447 176.870 0.005 0.000 1.172 40 L CA -0.125 54.757 54.840 0.070 0.000 0.980 40 L CB -0.155 41.924 42.059 0.034 0.000 1.299 40 L HN -0.333 nan 8.230 nan 0.000 0.535 41 Q N 2.190 122.007 119.800 0.028 0.000 2.349 41 Q HA 0.315 4.655 4.340 0.000 0.000 0.254 41 Q C -2.470 173.485 176.000 -0.076 0.000 0.980 41 Q CA -2.062 53.736 55.803 -0.009 0.000 0.924 41 Q CB 1.116 29.879 28.738 0.042 0.000 1.209 41 Q HN -0.077 nan 8.270 nan 0.000 0.445 42 P HA 0.087 nan 4.420 nan 0.000 0.269 42 P C -0.927 176.324 177.300 -0.083 0.000 1.209 42 P CA 0.248 63.129 63.100 -0.364 0.000 0.776 42 P CB 0.502 31.949 31.700 -0.421 0.000 0.876 43 M N 0.704 120.325 119.600 0.035 0.000 2.572 43 M HA 0.820 5.300 4.480 0.000 0.000 0.299 43 M C -0.797 175.610 176.300 0.178 0.000 1.205 43 M CA -1.281 54.087 55.300 0.114 0.000 0.876 43 M CB 2.386 35.048 32.600 0.104 0.000 1.728 43 M HN 0.182 nan 8.290 nan 0.000 0.458 44 A N 1.610 124.502 122.820 0.120 0.000 2.386 44 A HA 0.669 4.989 4.320 0.000 0.000 0.246 44 A C -2.494 175.142 177.584 0.085 0.000 1.089 44 A CA -1.175 50.916 52.037 0.091 0.000 0.790 44 A CB -0.881 18.163 19.000 0.074 0.000 1.042 44 A HN 0.649 nan 8.150 nan 0.000 0.497 45 P HA 0.246 nan 4.420 nan 0.000 0.265 45 P C -0.906 176.596 177.300 0.337 0.000 1.193 45 P CA 0.160 63.344 63.100 0.141 0.000 0.765 45 P CB 0.334 32.008 31.700 -0.043 0.000 0.823 46 L N 3.327 124.731 121.223 0.302 0.000 2.319 46 L HA 0.368 4.708 4.340 0.000 0.000 0.281 46 L C -0.147 176.729 176.870 0.011 0.000 1.005 46 L CA -0.553 54.385 54.840 0.164 0.000 0.828 46 L CB 1.323 43.403 42.059 0.036 0.000 1.227 46 L HN 0.260 nan 8.230 nan 0.000 0.415 47 Q N 3.461 123.018 119.800 -0.405 0.000 2.313 47 Q HA 0.186 4.526 4.340 0.000 0.000 0.266 47 Q C 0.199 175.917 176.000 -0.469 0.000 0.989 47 Q CA -0.082 55.059 55.803 -1.103 0.000 0.890 47 Q CB 0.905 28.722 28.738 -1.534 0.000 1.200 47 Q HN 0.783 nan 8.270 nan 0.000 0.396 48 I N 1.792 122.123 120.570 -0.400 0.000 3.039 48 I HA 0.311 4.481 4.170 0.000 0.000 0.270 48 I C 0.667 176.711 176.117 -0.122 0.000 1.150 48 I CA 0.707 61.930 61.300 -0.128 0.000 1.448 48 I CB -0.780 37.164 38.000 -0.093 0.000 1.197 48 I HN 0.648 nan 8.210 nan 0.000 0.450 49 A N 0.101 122.801 122.820 -0.200 0.000 2.534 49 A HA 0.430 4.750 4.320 0.000 0.000 0.300 49 A C 0.199 177.674 177.584 -0.182 0.000 1.223 49 A CA -0.276 51.682 52.037 -0.132 0.000 0.666 49 A CB 0.185 19.171 19.000 -0.024 0.000 1.316 49 A HN 0.018 nan 8.150 nan 0.000 0.468 50 D N -0.370 119.962 120.400 -0.114 0.000 2.133 50 D HA -0.137 4.503 4.640 0.000 0.000 0.195 50 D C 0.960 177.114 176.300 -0.244 0.000 0.997 50 D CA 2.475 56.352 54.000 -0.205 0.000 0.840 50 D CB -0.119 40.535 40.800 -0.244 0.000 0.947 50 D HN 0.670 nan 8.370 nan 0.000 0.452 51 H N -2.252 116.877 119.070 0.098 0.000 2.893 51 H HA 0.292 4.848 4.556 -0.000 0.000 0.270 51 H C -0.283 175.202 175.328 0.261 0.000 1.095 51 H CA 0.079 56.245 56.048 0.198 0.000 1.186 51 H CB 0.902 30.758 29.762 0.157 0.000 1.562 51 H HN -0.160 nan 8.280 nan 0.000 0.536 52 T N 0.814 115.505 114.554 0.228 0.000 2.779 52 T HA 0.262 4.612 4.350 0.000 0.000 0.280 52 T C -1.143 173.539 174.700 -0.031 0.000 0.987 52 T CA -0.562 61.673 62.100 0.224 0.000 0.966 52 T CB 0.957 70.005 68.868 0.300 0.000 0.933 52 T HN 0.176 nan 8.240 nan 0.000 0.442 53 W N 1.769 123.066 121.300 -0.004 0.000 2.915 53 W HA 0.532 5.192 4.660 0.000 0.000 0.337 53 W C -0.222 176.203 176.519 -0.156 0.000 1.102 53 W CA -1.031 56.271 57.345 -0.071 0.000 1.224 53 W CB 1.332 30.750 29.460 -0.070 0.000 1.416 53 W HN 0.411 nan 8.180 nan 0.000 0.503 54 Q N 3.758 123.534 119.800 -0.039 0.000 2.293 54 Q HA 0.337 4.677 4.340 0.000 0.000 0.263 54 Q C -0.022 175.906 176.000 -0.120 0.000 1.002 54 Q CA 0.439 56.094 55.803 -0.247 0.000 0.910 54 Q CB 0.526 28.852 28.738 -0.687 0.000 1.185 54 Q HN 0.610 nan 8.270 nan 0.000 0.401 55 I N 1.008 121.511 120.570 -0.113 0.000 4.147 55 I HA 0.566 4.736 4.170 0.000 0.000 0.329 55 I C 0.668 176.766 176.117 -0.033 0.000 1.424 55 I CA -0.480 60.770 61.300 -0.084 0.000 1.127 55 I CB 0.659 38.583 38.000 -0.126 0.000 1.128 55 I HN 0.532 nan 8.210 nan 0.000 0.417 56 G N 1.767 110.563 108.800 -0.007 0.000 3.086 56 G HA2 0.471 4.431 3.960 0.000 0.000 0.159 56 G HA3 0.471 4.431 3.960 0.000 0.000 0.159 56 G C 0.154 175.164 174.900 0.184 0.000 1.654 56 G CA 0.665 45.826 45.100 0.103 0.000 1.078 56 G HN 0.385 nan 8.290 nan 0.000 0.558 68 D N 0.602 121.095 120.400 0.155 0.000 2.479 68 D HA 0.305 4.945 4.640 0.000 0.000 0.218 68 D C -0.563 175.636 176.300 -0.168 0.000 1.177 68 D CA 0.335 54.346 54.000 0.017 0.000 0.830 68 D CB 1.009 41.851 40.800 0.070 0.000 1.014 68 D HN 0.036 nan 8.370 nan 0.000 0.503 69 L N 0.511 121.713 121.223 -0.036 0.000 2.438 69 L HA 0.323 4.663 4.340 0.000 0.000 0.270 69 L C -0.013 176.901 176.870 0.073 0.000 0.972 69 L CA -0.556 54.222 54.840 -0.103 0.000 0.831 69 L CB 2.448 44.406 42.059 -0.169 0.000 1.273 69 L HN -0.311 nan 8.230 nan 0.000 0.405 70 T N 2.395 117.017 114.554 0.113 0.000 2.901 70 T HA 0.529 4.879 4.350 0.000 0.000 0.301 70 T C 0.036 174.749 174.700 0.023 0.000 1.012 70 T CA -0.225 61.947 62.100 0.119 0.000 1.135 70 T CB 1.022 70.003 68.868 0.187 0.000 0.936 70 T HN 0.648 nan 8.240 nan 0.000 0.539 71 A N 4.033 126.808 122.820 -0.075 0.000 2.476 71 A HA 0.608 4.928 4.320 0.000 0.000 0.280 71 A C -0.740 176.745 177.584 -0.164 0.000 1.081 71 A CA -0.722 51.256 52.037 -0.099 0.000 0.753 71 A CB 0.725 19.689 19.000 -0.059 0.000 1.248 71 A HN 0.793 nan 8.150 nan 0.000 0.424 72 L N 2.716 123.804 121.223 -0.225 0.000 2.275 72 L HA 0.506 4.846 4.340 0.000 0.000 0.288 72 L C -0.527 176.252 176.870 -0.151 0.000 1.046 72 L CA -0.807 53.916 54.840 -0.196 0.000 0.805 72 L CB 1.480 43.386 42.059 -0.254 0.000 1.193 72 L HN 0.669 nan 8.230 nan 0.000 0.426 73 L N 5.016 126.205 121.223 -0.057 0.000 2.272 73 L HA 0.492 4.832 4.340 0.000 0.000 0.289 73 L C -0.539 176.359 176.870 0.048 0.000 1.032 73 L CA -0.136 54.676 54.840 -0.047 0.000 0.810 73 L CB 1.629 43.660 42.059 -0.047 0.000 1.205 73 L HN 0.256 nan 8.230 nan 0.000 0.422 74 V N 5.439 125.337 119.914 -0.025 0.000 2.357 74 V HA 0.423 4.543 4.120 0.000 0.000 0.284 74 V C -0.226 175.902 176.094 0.058 0.000 1.018 74 V CA -0.598 61.737 62.300 0.058 0.000 0.841 74 V CB 1.227 33.032 31.823 -0.029 0.000 0.991 74 V HN 0.735 nan 8.190 nan 0.000 0.437 75 Q N 3.062 122.955 119.800 0.154 0.000 2.303 75 Q HA 0.585 4.925 4.340 0.000 0.000 0.257 75 Q C 0.165 176.238 176.000 0.122 0.000 0.941 75 Q CA -0.344 55.529 55.803 0.116 0.000 0.931 75 Q CB 2.060 30.884 28.738 0.144 0.000 1.215 75 Q HN 0.916 nan 8.270 nan 0.000 0.437 76 T N -1.426 113.147 114.554 0.032 0.000 2.926 76 T HA 0.441 4.791 4.350 0.000 0.000 0.289 76 T C -2.080 172.626 174.700 0.011 0.000 1.054 76 T CA -2.159 59.929 62.100 -0.020 0.000 1.015 76 T CB 1.341 70.177 68.868 -0.053 0.000 1.167 76 T HN 0.155 nan 8.240 nan 0.000 0.526 77 P HA 0.031 nan 4.420 nan 0.000 0.218 77 P C 0.247 177.546 177.300 -0.001 0.000 1.148 77 P CA 0.999 64.107 63.100 0.014 0.000 0.822 77 P CB 0.014 31.721 31.700 0.012 0.000 0.784 78 D N -0.531 119.862 120.400 -0.011 0.000 2.738 78 D HA 0.395 5.035 4.640 0.000 0.000 0.246 78 D C 1.012 177.298 176.300 -0.025 0.000 1.270 78 D CA 0.314 54.304 54.000 -0.016 0.000 0.833 78 D CB 0.039 40.830 40.800 -0.015 0.000 1.040 78 D HN 0.096 nan 8.370 nan 0.000 0.487 79 G N 0.121 108.905 108.800 -0.026 0.000 2.541 79 G HA2 0.257 4.217 3.960 0.000 0.000 0.686 79 G HA3 0.257 4.217 3.960 0.000 0.000 0.686 79 G C -0.936 173.935 174.900 -0.049 0.000 1.286 79 G CA -0.556 44.519 45.100 -0.041 0.000 0.894 79 G HN 0.409 nan 8.290 nan 0.000 0.575 80 A N -1.017 121.760 122.820 -0.071 0.000 2.330 80 A HA 0.941 5.261 4.320 0.000 0.000 0.329 80 A C -0.102 177.395 177.584 -0.145 0.000 1.135 80 A CA -0.221 51.764 52.037 -0.087 0.000 0.817 80 A CB 1.994 20.942 19.000 -0.087 0.000 1.269 80 A HN 1.935 nan 8.150 nan 0.000 0.469 81 V N 1.409 121.207 119.914 -0.193 0.000 2.555 81 V HA 0.521 4.641 4.120 0.000 0.000 0.302 81 V C -0.804 175.099 176.094 -0.318 0.000 1.038 81 V CA -0.508 61.589 62.300 -0.339 0.000 0.887 81 V CB 1.419 32.894 31.823 -0.581 0.000 0.991 81 V HN 0.796 nan 8.190 nan 0.000 0.434 82 L N 5.746 126.775 121.223 -0.323 0.000 2.333 82 L HA 0.679 5.019 4.340 0.000 0.000 0.280 82 L C -1.044 175.628 176.870 -0.330 0.000 1.004 82 L CA -0.106 54.571 54.840 -0.272 0.000 0.820 82 L CB 1.434 43.377 42.059 -0.192 0.000 1.247 82 L HN 0.535 nan 8.230 nan 0.000 0.416 83 L N 5.478 126.509 121.223 -0.320 0.000 2.277 83 L HA 0.593 4.933 4.340 0.000 0.000 0.284 83 L C -0.740 176.065 176.870 -0.109 0.000 1.028 83 L CA -0.368 54.315 54.840 -0.261 0.000 0.835 83 L CB 0.792 42.671 42.059 -0.300 0.000 1.215 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 D N 2.247 122.633 120.400 -0.023 0.000 10.847 84 D HA -0.130 4.510 4.640 0.000 0.000 0.350 84 D C 0.670 176.957 176.300 -0.023 0.000 3.129 84 D CA 1.291 55.309 54.000 0.030 0.000 2.659 84 D CB 0.021 40.912 40.800 0.151 0.000 1.194 84 D HN 0.767 nan 8.370 nan 0.000 0.939 85 G N -0.105 108.687 108.800 -0.014 0.000 3.104 85 G HA2 0.570 4.530 3.960 0.000 0.000 0.237 85 G HA3 0.570 4.530 3.960 0.000 0.000 0.237 85 G C 0.890 175.785 174.900 -0.007 0.000 1.035 85 G CA 1.157 46.244 45.100 -0.022 0.000 0.844 85 G HN 1.264 nan 8.290 nan 0.000 0.531 86 G N 0.707 109.500 108.800 -0.013 0.000 2.498 86 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 86 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 86 G C 0.359 175.228 174.900 -0.052 0.000 1.170 86 G CA 0.098 45.171 45.100 -0.045 0.000 0.944 86 G HN 0.244 nan 8.290 nan 0.000 0.567 90 Q N 0.446 120.284 119.800 0.063 0.000 2.482 90 Q HA 0.142 4.482 4.340 0.000 0.000 0.209 90 Q C 1.170 177.202 176.000 0.053 0.000 0.961 90 Q CA 0.748 56.582 55.803 0.051 0.000 0.945 90 Q CB -0.158 28.605 28.738 0.040 0.000 1.012 90 Q HN 0.462 nan 8.270 nan 0.000 0.515 91 M N 0.150 119.787 119.600 0.061 0.000 2.561 91 M HA 0.173 4.653 4.480 0.000 0.000 0.238 91 M C 1.898 178.251 176.300 0.088 0.000 1.131 91 M CA 0.505 55.859 55.300 0.089 0.000 1.046 91 M CB 0.120 32.777 32.600 0.094 0.000 1.532 91 M HN 0.306 nan 8.290 nan 0.000 0.497 92 A N 0.144 122.995 122.820 0.052 0.000 1.883 92 A HA -0.158 4.162 4.320 0.000 0.000 0.217 92 A C 2.292 179.887 177.584 0.019 0.000 1.186 92 A CA 2.259 54.312 52.037 0.026 0.000 0.624 92 A CB -0.710 18.302 19.000 0.021 0.000 0.822 92 A HN 0.406 nan 8.150 nan 0.000 0.444 93 S N -1.525 114.197 115.700 0.037 0.000 2.383 93 S HA -0.136 4.334 4.470 0.000 0.000 0.227 93 S C 1.900 176.519 174.600 0.033 0.000 1.026 93 S CA 1.428 59.643 58.200 0.025 0.000 0.981 93 S CB -0.489 62.730 63.200 0.031 0.000 0.818 93 S HN 0.866 nan 8.310 nan 0.000 0.472 94 H N 1.757 120.818 119.070 -0.015 0.000 2.352 94 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 94 H C 1.805 177.114 175.328 -0.033 0.000 1.097 94 H CA 1.599 57.635 56.048 -0.019 0.000 1.311 94 H CB -0.477 29.279 29.762 -0.009 0.000 1.377 94 H HN 0.269 nan 8.280 nan 0.000 0.504 95 L N -0.290 120.817 121.223 -0.193 0.000 2.012 95 L HA -0.189 4.151 4.340 0.000 0.000 0.210 95 L C 2.592 179.338 176.870 -0.205 0.000 1.073 95 L CA 1.294 55.994 54.840 -0.233 0.000 0.748 95 L CB -0.470 41.527 42.059 -0.103 0.000 0.891 95 L HN 0.309 nan 8.230 nan 0.000 0.431 96 L N -0.682 120.462 121.223 -0.133 0.000 2.131 96 L HA -0.205 4.135 4.340 0.000 0.000 0.210 96 L C 2.182 178.975 176.870 -0.128 0.000 1.092 96 L CA 0.889 55.661 54.840 -0.113 0.000 0.759 96 L CB -0.606 41.411 42.059 -0.071 0.000 0.903 96 L HN 0.258 nan 8.230 nan 0.000 0.435 97 D N -0.143 120.174 120.400 -0.138 0.000 2.117 97 D HA -0.150 4.490 4.640 0.000 0.000 0.198 97 D C 1.989 178.183 176.300 -0.176 0.000 0.982 97 D CA 0.988 54.913 54.000 -0.126 0.000 0.828 97 D CB -0.239 40.511 40.800 -0.083 0.000 0.967 97 D HN 0.204 nan 8.370 nan 0.000 0.464 98 N N 0.063 118.597 118.700 -0.277 0.000 2.188 98 N HA -0.043 4.697 4.740 0.000 0.000 0.184 98 N C 1.883 177.246 175.510 -0.244 0.000 1.018 98 N CA 0.563 53.447 53.050 -0.277 0.000 0.858 98 N CB -0.198 38.072 38.487 -0.361 0.000 0.989 98 N HN 0.242 nan 8.380 nan 0.000 0.426 99 M N 0.300 119.769 119.600 -0.218 0.000 2.117 99 M HA -0.156 4.324 4.480 0.000 0.000 0.262 99 M C 2.013 178.206 176.300 -0.177 0.000 1.065 99 M CA 1.339 56.523 55.300 -0.194 0.000 1.114 99 M CB -0.092 32.415 32.600 -0.156 0.000 1.361 99 M HN -0.091 nan 8.290 nan 0.000 0.408 100 K N 0.865 121.176 120.400 -0.148 0.000 2.032 100 K HA -0.087 4.233 4.320 0.000 0.000 0.209 100 K C 1.794 178.312 176.600 -0.137 0.000 1.048 100 K CA 1.837 58.051 56.287 -0.122 0.000 0.927 100 K CB -0.477 31.966 32.500 -0.095 0.000 0.712 100 K HN 0.277 nan 8.250 nan 0.000 0.441 101 A N 0.609 123.335 122.820 -0.157 0.000 2.019 101 A HA -0.117 4.203 4.320 0.000 0.000 0.219 101 A C 1.775 179.222 177.584 -0.228 0.000 1.164 101 A CA 1.287 53.225 52.037 -0.166 0.000 0.644 101 A CB -0.345 18.558 19.000 -0.161 0.000 0.805 101 A HN 0.214 nan 8.150 nan 0.000 0.449 102 R N -1.312 119.013 120.500 -0.291 0.000 2.310 102 R HA 0.124 4.464 4.340 0.000 0.000 0.202 102 R C 1.168 177.320 176.300 -0.246 0.000 0.933 102 R CA 0.730 56.602 56.100 -0.379 0.000 1.054 102 R CB -0.258 29.733 30.300 -0.516 0.000 0.985 102 R HN 0.781 nan 8.270 nan 0.000 0.489 103 G N 0.861 109.557 108.800 -0.173 0.000 2.136 103 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 103 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 103 G C -0.034 174.804 174.900 -0.102 0.000 0.989 103 G CA 0.070 45.099 45.100 -0.117 0.000 0.682 103 G HN 0.147 nan 8.290 nan 0.000 0.522 104 V N 2.304 122.146 119.914 -0.120 0.000 2.328 104 V HA 0.620 4.740 4.120 0.000 0.000 0.278 104 V C 1.042 177.080 176.094 -0.093 0.000 1.021 104 V CA 0.056 62.294 62.300 -0.103 0.000 0.838 104 V CB 1.099 32.850 31.823 -0.119 0.000 0.999 104 V HN 0.677 nan 8.190 nan 0.000 0.447 105 T N 3.376 117.886 114.554 -0.074 0.000 2.816 105 T HA 0.340 4.690 4.350 0.000 0.000 0.282 105 T C -1.658 173.004 174.700 -0.064 0.000 0.993 105 T CA -1.766 60.295 62.100 -0.065 0.000 0.994 105 T CB 1.377 70.215 68.868 -0.051 0.000 1.025 105 T HN 0.364 nan 8.240 nan 0.000 0.529 106 P HA -0.143 nan 4.420 nan 0.000 0.216 106 P C 1.597 178.866 177.300 -0.051 0.000 1.153 106 P CA 1.144 64.212 63.100 -0.055 0.000 0.858 106 P CB -0.010 31.664 31.700 -0.045 0.000 0.789 107 R N 0.056 120.529 120.500 -0.045 0.000 2.148 107 R HA -0.103 4.237 4.340 0.000 0.000 0.227 107 R C 1.493 177.765 176.300 -0.046 0.000 1.103 107 R CA 1.698 57.774 56.100 -0.041 0.000 0.983 107 R CB -1.324 28.956 30.300 -0.034 0.000 0.874 107 R HN 0.062 nan 8.270 nan 0.000 0.451 108 D N 0.184 120.553 120.400 -0.052 0.000 2.269 108 D HA -0.070 4.571 4.640 0.000 0.000 0.208 108 D C 0.024 176.284 176.300 -0.066 0.000 0.963 108 D CA 0.440 54.408 54.000 -0.054 0.000 0.864 108 D CB -0.122 40.644 40.800 -0.057 0.000 0.936 108 D HN 0.158 nan 8.370 nan 0.000 0.505 109 L N 1.519 122.698 121.223 -0.074 0.000 2.456 109 L HA 0.084 4.424 4.340 0.000 0.000 0.277 109 L C 1.234 178.051 176.870 -0.089 0.000 1.124 109 L CA 0.294 55.079 54.840 -0.091 0.000 0.880 109 L CB 0.385 42.388 42.059 -0.095 0.000 1.192 109 L HN -0.251 nan 8.230 nan 0.000 0.463 110 R N 3.425 123.863 120.500 -0.103 0.000 2.175 110 R HA 0.314 4.654 4.340 0.000 0.000 0.202 110 R C -0.738 175.489 176.300 -0.122 0.000 1.018 110 R CA 0.042 56.083 56.100 -0.098 0.000 1.029 110 R CB 0.381 30.627 30.300 -0.091 0.000 0.959 110 R HN 0.494 nan 8.270 nan 0.000 0.480 111 L N 0.473 121.594 121.223 -0.170 0.000 2.482 111 L HA 0.486 4.826 4.340 0.000 0.000 0.263 111 L C -1.671 175.040 176.870 -0.265 0.000 0.957 111 L CA -0.520 54.189 54.840 -0.220 0.000 0.836 111 L CB 2.151 44.037 42.059 -0.289 0.000 1.324 111 L HN -0.111 nan 8.230 nan 0.000 0.406 112 I N 5.394 125.821 120.570 -0.238 0.000 2.436 112 I HA 0.481 4.651 4.170 0.000 0.000 0.289 112 I C -0.859 175.090 176.117 -0.281 0.000 1.010 112 I CA -0.494 60.664 61.300 -0.237 0.000 1.098 112 I CB 1.682 39.598 38.000 -0.141 0.000 1.266 112 I HN 0.460 nan 8.210 nan 0.000 0.434 113 L N 6.666 127.656 121.223 -0.388 0.000 2.319 113 L HA 0.676 5.016 4.340 0.000 0.000 0.267 113 L C -0.843 175.918 176.870 -0.183 0.000 1.011 113 L CA -0.870 53.705 54.840 -0.442 0.000 0.818 113 L CB 2.115 43.511 42.059 -1.105 0.000 1.316 113 L HN 0.396 nan 8.230 nan 0.000 0.432 114 L N 0.157 121.420 121.223 0.067 0.000 2.401 114 L HA 0.365 4.705 4.340 0.000 0.000 0.266 114 L C 0.843 177.923 176.870 0.349 0.000 0.991 114 L CA -0.374 54.569 54.840 0.171 0.000 0.818 114 L CB 2.320 44.447 42.059 0.113 0.000 1.321 114 L HN 0.815 nan 8.230 nan 0.000 0.413 115 S N 0.455 116.292 115.700 0.229 0.000 2.335 115 S HA -0.023 4.447 4.470 0.000 0.000 0.216 115 S C 0.471 175.155 174.600 0.140 0.000 1.032 115 S CA 0.751 59.020 58.200 0.116 0.000 1.000 115 S CB -0.265 62.840 63.200 -0.159 0.000 0.928 115 S HN 0.820 nan 8.310 nan 0.000 0.434 116 H N -1.441 117.625 119.070 -0.006 0.000 3.037 116 H HA 0.660 5.216 4.556 0.000 0.000 0.355 116 H C -1.180 174.189 175.328 0.069 0.000 1.263 116 H CA -0.561 55.489 56.048 0.003 0.000 1.129 116 H CB 1.214 30.956 29.762 -0.034 0.000 1.861 116 H HN 0.285 nan 8.280 nan 0.000 0.546 117 A N 2.236 125.138 122.820 0.137 0.000 3.197 117 A HA 0.195 4.515 4.320 0.000 0.000 0.263 117 A C -0.367 177.416 177.584 0.332 0.000 1.524 117 A CA -0.310 51.828 52.037 0.168 0.000 1.176 117 A CB -1.403 17.730 19.000 0.222 0.000 1.096 117 A HN 0.687 nan 8.150 nan 0.000 0.655 118 H N -1.041 118.183 119.070 0.256 0.000 2.508 118 H HA 0.439 4.995 4.556 0.000 0.000 0.344 118 H C 1.525 176.816 175.328 -0.063 0.000 1.192 118 H CA -0.399 55.846 56.048 0.328 0.000 1.290 118 H CB 1.673 31.815 29.762 0.632 0.000 1.571 118 H HN 0.397 nan 8.280 nan 0.000 0.555 119 A N 1.131 124.028 122.820 0.128 0.000 1.978 119 A HA -0.196 4.124 4.320 0.000 0.000 0.220 119 A C 1.607 179.186 177.584 -0.009 0.000 1.170 119 A CA 1.815 53.809 52.037 -0.071 0.000 0.636 119 A CB -0.354 18.759 19.000 0.190 0.000 0.810 119 A HN 0.869 nan 8.150 nan 0.000 0.448 120 D N -1.948 118.489 120.400 0.062 0.000 2.349 120 D HA -0.076 4.564 4.640 0.000 0.000 0.224 120 D C 1.001 176.890 176.300 -0.685 0.000 1.029 120 D CA 0.800 54.725 54.000 -0.125 0.000 0.879 120 D CB -0.449 40.413 40.800 0.104 0.000 0.906 120 D HN 0.667 nan 8.370 nan 0.000 0.528 121 H N -0.346 118.679 119.070 -0.076 0.000 3.067 121 H HA 0.418 4.974 4.556 0.000 0.000 0.241 121 H C 1.189 176.419 175.328 -0.163 0.000 0.961 121 H CA 0.615 56.569 56.048 -0.156 0.000 1.123 121 H CB 0.562 30.158 29.762 -0.278 0.000 1.448 121 H HN 0.246 nan 8.280 nan 0.000 0.457 122 A N 1.155 123.866 122.820 -0.180 0.000 2.390 122 A HA 0.338 4.658 4.320 0.000 0.000 0.232 122 A C 2.311 179.670 177.584 -0.376 0.000 1.233 122 A CA 0.648 52.537 52.037 -0.246 0.000 0.907 122 A CB -0.403 18.443 19.000 -0.257 0.000 0.967 122 A HN 0.324 nan 8.150 nan 0.000 0.512 123 G N 2.087 110.669 108.800 -0.364 0.000 2.624 123 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 123 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 123 G C -0.190 174.697 174.900 -0.022 0.000 1.169 123 G CA 1.705 46.681 45.100 -0.206 0.000 0.771 123 G HN 0.538 nan 8.290 nan 0.000 0.598 124 P HA 0.259 nan 4.420 nan 0.000 0.266 124 P C 1.488 178.804 177.300 0.025 0.000 1.381 124 P CA -0.139 62.977 63.100 0.027 0.000 0.940 124 P CB 0.680 32.390 31.700 0.016 0.000 1.435 125 V N 1.162 121.091 119.914 0.024 0.000 2.295 125 V HA -0.247 3.873 4.120 0.000 0.000 0.246 125 V C 2.788 178.908 176.094 0.043 0.000 1.049 125 V CA 2.458 64.773 62.300 0.025 0.000 1.024 125 V CB -1.495 30.347 31.823 0.031 0.000 0.648 125 V HN 0.149 nan 8.190 nan 0.000 0.447 126 A N -0.404 122.465 122.820 0.081 0.000 1.908 126 A HA -0.307 4.013 4.320 0.000 0.000 0.218 126 A C 2.300 179.908 177.584 0.040 0.000 1.181 126 A CA 2.205 54.282 52.037 0.066 0.000 0.627 126 A CB -0.533 18.518 19.000 0.084 0.000 0.818 126 A HN 0.654 nan 8.150 nan 0.000 0.445 127 E N -0.193 120.032 120.200 0.041 0.000 2.072 127 E HA -0.141 4.209 4.350 0.000 0.000 0.191 127 E C 1.938 178.544 176.600 0.009 0.000 0.985 127 E CA 1.000 57.416 56.400 0.026 0.000 0.801 127 E CB -0.225 29.493 29.700 0.031 0.000 0.750 127 E HN 0.620 nan 8.360 nan 0.000 0.452 128 L N 0.727 121.951 121.223 0.002 0.000 2.079 128 L HA -0.208 4.132 4.340 0.000 0.000 0.210 128 L C 2.621 179.479 176.870 -0.020 0.000 1.081 128 L CA 1.368 56.198 54.840 -0.017 0.000 0.752 128 L CB -0.341 41.700 42.059 -0.029 0.000 0.896 128 L HN 0.077 nan 8.230 nan 0.000 0.433 129 K N -0.231 120.162 120.400 -0.011 0.000 2.097 129 K HA -0.138 4.182 4.320 0.000 0.000 0.206 129 K C 2.260 178.854 176.600 -0.011 0.000 1.049 129 K CA 1.137 57.416 56.287 -0.013 0.000 0.933 129 K CB -0.109 32.388 32.500 -0.004 0.000 0.717 129 K HN 0.293 nan 8.250 nan 0.000 0.442 130 R N 0.460 120.958 120.500 -0.004 0.000 2.115 130 R HA -0.043 4.297 4.340 0.000 0.000 0.230 130 R C 2.003 178.298 176.300 -0.009 0.000 1.111 130 R CA 1.059 57.157 56.100 -0.003 0.000 0.976 130 R CB -0.013 30.290 30.300 0.004 0.000 0.870 130 R HN 0.138 nan 8.270 nan 0.000 0.445 131 R N 0.022 120.514 120.500 -0.012 0.000 2.312 131 R HA 0.046 4.386 4.340 0.000 0.000 0.205 131 R C 0.567 176.852 176.300 -0.026 0.000 0.904 131 R CA 0.635 56.724 56.100 -0.017 0.000 1.052 131 R CB 0.705 30.995 30.300 -0.016 0.000 1.014 131 R HN 0.197 nan 8.270 nan 0.000 0.503 132 T N -5.369 109.168 114.554 -0.029 0.000 2.838 132 T HA 0.358 4.708 4.350 0.000 0.000 0.292 132 T C 1.055 175.733 174.700 -0.037 0.000 1.113 132 T CA -0.562 61.515 62.100 -0.038 0.000 1.008 132 T CB 1.798 70.635 68.868 -0.050 0.000 1.259 132 T HN -0.019 nan 8.240 nan 0.000 0.520 133 G N -0.159 108.615 108.800 -0.042 0.000 2.776 133 G HA2 0.383 4.343 3.960 0.000 0.000 0.209 133 G HA3 0.383 4.343 3.960 0.000 0.000 0.209 133 G C 0.660 175.532 174.900 -0.047 0.000 1.145 133 G CA 0.176 45.252 45.100 -0.041 0.000 0.791 133 G HN 1.192 nan 8.290 nan 0.000 0.530 134 A N 0.274 123.061 122.820 -0.055 0.000 2.401 134 A HA 0.583 4.903 4.320 0.000 0.000 0.259 134 A C 0.352 177.901 177.584 -0.058 0.000 1.103 134 A CA -0.147 51.849 52.037 -0.069 0.000 0.789 134 A CB 0.562 19.513 19.000 -0.082 0.000 1.035 134 A HN 0.301 nan 8.150 nan 0.000 0.491 135 K N 1.066 121.426 120.400 -0.067 0.000 2.156 135 K HA 0.593 4.913 4.320 0.000 0.000 0.250 135 K C -1.155 175.403 176.600 -0.070 0.000 0.955 135 K CA -0.725 55.529 56.287 -0.055 0.000 0.855 135 K CB 2.119 34.591 32.500 -0.046 0.000 1.101 135 K HN 0.400 nan 8.250 nan 0.000 0.434 136 V N 1.670 121.557 119.914 -0.046 0.000 2.435 136 V HA 0.463 4.583 4.120 0.000 0.000 0.290 136 V C -0.467 175.611 176.094 -0.027 0.000 1.030 136 V CA -0.711 61.562 62.300 -0.045 0.000 0.881 136 V CB 1.346 33.161 31.823 -0.013 0.000 0.983 136 V HN 0.891 nan 8.190 nan 0.000 0.445 137 A N 4.176 126.973 122.820 -0.039 0.000 2.318 137 A HA 0.991 5.311 4.320 0.000 0.000 0.324 137 A C -0.164 177.487 177.584 0.111 0.000 1.170 137 A CA -0.040 52.014 52.037 0.029 0.000 0.810 137 A CB 1.380 20.388 19.000 0.015 0.000 1.198 137 A HN 1.470 nan 8.150 nan 0.000 0.484 138 A N 2.457 125.366 122.820 0.147 0.000 2.610 138 A HA 0.712 5.032 4.320 0.000 0.000 0.291 138 A C -0.515 177.149 177.584 0.133 0.000 1.086 138 A CA -0.680 51.463 52.037 0.176 0.000 0.677 138 A CB 0.776 19.844 19.000 0.113 0.000 1.278 138 A HN 1.275 nan 8.150 nan 0.000 0.414 139 N N 0.459 119.197 118.700 0.063 0.000 2.381 139 N HA 0.466 5.206 4.740 0.000 0.000 0.254 139 N C 1.085 176.581 175.510 -0.024 0.000 1.264 139 N CA 0.191 53.238 53.050 -0.005 0.000 0.942 139 N CB 0.516 38.794 38.487 -0.349 0.000 1.190 139 N HN 0.923 nan 8.380 nan 0.000 0.495 140 A N -0.059 122.756 122.820 -0.010 0.000 1.908 140 A HA -0.184 4.136 4.320 0.000 0.000 0.218 140 A C 1.890 179.448 177.584 -0.043 0.000 1.181 140 A CA 1.274 53.306 52.037 -0.008 0.000 0.627 140 A CB -0.718 18.288 19.000 0.010 0.000 0.818 140 A HN 0.751 nan 8.150 nan 0.000 0.445 141 E N 0.177 120.319 120.200 -0.096 0.000 2.051 141 E HA -0.123 4.227 4.350 0.000 0.000 0.192 141 E C 2.396 178.955 176.600 -0.068 0.000 0.991 141 E CA 1.498 57.835 56.400 -0.104 0.000 0.799 141 E CB -0.490 29.112 29.700 -0.163 0.000 0.748 141 E HN 0.566 nan 8.360 nan 0.000 0.449 142 S N 0.839 116.496 115.700 -0.072 0.000 2.383 142 S HA -0.103 4.367 4.470 0.000 0.000 0.227 142 S C 2.075 176.695 174.600 0.034 0.000 1.026 142 S CA 0.957 59.154 58.200 -0.004 0.000 0.981 142 S CB -0.151 63.053 63.200 0.007 0.000 0.818 142 S HN 0.394 nan 8.310 nan 0.000 0.472 143 A N 1.150 123.983 122.820 0.022 0.000 1.883 143 A HA -0.075 4.245 4.320 0.000 0.000 0.217 143 A C 2.333 179.934 177.584 0.028 0.000 1.186 143 A CA 1.610 53.667 52.037 0.034 0.000 0.624 143 A CB -0.947 18.069 19.000 0.028 0.000 0.822 143 A HN 0.345 nan 8.150 nan 0.000 0.444 144 V N -0.528 119.391 119.914 0.008 0.000 2.343 144 V HA -0.208 3.912 4.120 0.000 0.000 0.247 144 V C 2.485 178.585 176.094 0.009 0.000 1.051 144 V CA 1.943 64.243 62.300 -0.001 0.000 1.036 144 V CB -0.631 31.180 31.823 -0.020 0.000 0.654 144 V HN 0.583 nan 8.190 nan 0.000 0.451 145 L N -0.495 120.744 121.223 0.026 0.000 2.056 145 L HA -0.071 4.269 4.340 0.000 0.000 0.207 145 L C 2.140 179.068 176.870 0.097 0.000 1.078 145 L CA 1.714 56.589 54.840 0.059 0.000 0.749 145 L CB -0.590 41.522 42.059 0.088 0.000 0.901 145 L HN 0.283 nan 8.230 nan 0.000 0.433 146 L N -0.103 121.202 121.223 0.137 0.000 2.046 146 L HA -0.091 4.249 4.340 0.000 0.000 0.208 146 L C 2.426 179.340 176.870 0.073 0.000 1.077 146 L CA 2.012 56.970 54.840 0.197 0.000 0.747 146 L CB -0.862 41.305 42.059 0.180 0.000 0.896 146 L HN 0.266 nan 8.230 nan 0.000 0.432 147 A N 0.080 122.922 122.820 0.036 0.000 2.067 147 A HA -0.152 4.168 4.320 0.000 0.000 0.219 147 A C 2.134 179.698 177.584 -0.033 0.000 1.158 147 A CA 1.324 53.363 52.037 0.005 0.000 0.661 147 A CB -0.629 18.375 19.000 0.007 0.000 0.801 147 A HN 0.664 nan 8.150 nan 0.000 0.452 148 R N -1.114 119.355 120.500 -0.052 0.000 2.466 148 R HA 0.350 4.690 4.340 0.000 0.000 0.279 148 R C 0.894 177.084 176.300 -0.184 0.000 0.976 148 R CA 0.482 56.531 56.100 -0.085 0.000 1.081 148 R CB -0.752 29.515 30.300 -0.055 0.000 1.215 148 R HN 0.552 nan 8.270 nan 0.000 0.546 149 G N 0.863 109.475 108.800 -0.313 0.000 2.341 149 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 149 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 149 G C 0.895 175.229 174.900 -0.943 0.000 1.021 149 G CA 0.470 45.086 45.100 -0.808 0.000 0.905 149 G HN 0.985 nan 8.290 nan 0.000 0.508 150 G N -1.857 106.691 108.800 -0.420 0.000 2.184 150 G HA2 0.012 3.972 3.960 0.000 0.000 0.264 150 G HA3 0.012 3.972 3.960 0.000 0.000 0.264 150 G C 0.972 175.881 174.900 0.016 0.000 0.975 150 G CA 1.408 46.506 45.100 -0.003 0.000 0.642 150 G HN 2.427 nan 8.290 nan 0.000 0.536 151 S N -0.367 115.293 115.700 -0.067 0.000 2.600 151 S HA 0.436 4.906 4.470 0.000 0.000 0.265 151 S C 0.547 175.142 174.600 -0.009 0.000 1.325 151 S CA 0.853 59.036 58.200 -0.028 0.000 1.002 151 S CB 1.379 64.549 63.200 -0.050 0.000 0.921 151 S HN 1.421 nan 8.310 nan 0.000 0.554 152 D N -0.066 120.331 120.400 -0.006 0.000 2.686 152 D HA -0.214 4.426 4.640 0.000 0.000 0.235 152 D C -0.533 175.750 176.300 -0.028 0.000 1.160 152 D CA 1.148 55.136 54.000 -0.020 0.000 0.645 152 D CB -1.745 39.036 40.800 -0.033 0.000 1.039 152 D HN 0.807 nan 8.370 nan 0.000 0.423 153 D N -0.737 119.665 120.400 0.005 0.000 2.414 153 D HA 0.082 4.722 4.640 0.000 0.000 0.242 153 D C 1.893 178.103 176.300 -0.150 0.000 1.129 153 D CA -0.282 53.708 54.000 -0.017 0.000 0.885 153 D CB 0.536 41.383 40.800 0.078 0.000 1.198 153 D HN 0.230 nan 8.370 nan 0.000 0.437 154 L N 2.671 123.725 121.223 -0.281 0.000 2.127 154 L HA -0.198 4.142 4.340 0.000 0.000 0.211 154 L C 1.492 177.935 176.870 -0.712 0.000 1.089 154 L CA 1.042 55.578 54.840 -0.507 0.000 0.757 154 L CB -0.502 41.169 42.059 -0.646 0.000 0.899 154 L HN 0.644 nan 8.230 nan 0.000 0.434 155 H N -2.736 116.111 119.070 -0.372 0.000 2.800 155 H HA 0.132 4.688 4.556 -0.000 0.000 0.257 155 H C 1.599 176.883 175.328 -0.073 0.000 0.967 155 H CA 0.364 56.186 56.048 -0.377 0.000 1.192 155 H CB 0.431 29.655 29.762 -0.895 0.000 1.441 155 H HN 0.194 nan 8.280 nan 0.000 0.461 156 F N 1.283 121.264 119.950 0.051 0.000 2.749 156 F HA 0.350 4.877 4.527 0.000 0.000 0.300 156 F C 1.671 177.472 175.800 0.002 0.000 1.103 156 F CA 0.348 58.368 58.000 0.034 0.000 1.342 156 F CB -0.225 38.766 39.000 -0.016 0.000 1.098 156 F HN 0.166 nan 8.300 nan 0.000 0.586 161 G N 0.312 109.136 108.800 0.040 0.000 2.448 161 G HA2 0.074 4.034 3.960 0.000 0.000 0.218 161 G HA3 0.074 4.034 3.960 0.000 0.000 0.218 161 G C 0.756 175.611 174.900 -0.074 0.000 1.135 161 G CA 0.518 45.617 45.100 -0.002 0.000 0.784 161 G HN 0.304 nan 8.290 nan 0.000 0.543 162 I N 1.813 122.316 120.570 -0.111 0.000 2.583 162 I HA 0.283 4.453 4.170 0.000 0.000 0.276 162 I C -0.340 175.749 176.117 -0.046 0.000 1.089 162 I CA -0.481 60.644 61.300 -0.293 0.000 1.103 162 I CB 1.789 39.373 38.000 -0.692 0.000 1.209 162 I HN 0.059 nan 8.210 nan 0.000 0.484 163 T N 1.498 116.070 114.554 0.030 0.000 2.888 163 T HA 0.839 5.189 4.350 0.000 0.000 0.288 163 T C -0.801 174.023 174.700 0.206 0.000 1.063 163 T CA -0.700 61.441 62.100 0.067 0.000 1.010 163 T CB 2.469 71.321 68.868 -0.027 0.000 1.214 163 T HN 0.449 nan 8.240 nan 0.000 0.533 164 Y N -3.388 116.949 120.300 0.061 0.000 2.713 164 Y HA 0.716 5.266 4.550 -0.000 0.000 0.335 164 Y C -3.406 172.528 175.900 0.058 0.000 1.222 164 Y CA -2.789 55.353 58.100 0.071 0.000 1.061 164 Y CB -0.241 38.273 38.460 0.089 0.000 1.314 164 Y HN 0.489 nan 8.280 nan 0.000 0.453 165 P HA 0.161 nan 4.420 nan 0.000 0.267 165 P C -2.418 174.919 177.300 0.061 0.000 1.209 165 P CA -0.447 62.705 63.100 0.086 0.000 0.763 165 P CB 0.390 32.163 31.700 0.123 0.000 0.816 169 N N 0.567 119.289 118.700 0.037 0.000 2.443 169 N HA 0.644 5.384 4.740 0.000 0.000 0.295 169 N C -0.011 175.516 175.510 0.028 0.000 1.076 169 N CA 0.253 53.320 53.050 0.029 0.000 0.919 169 N CB 1.930 40.427 38.487 0.018 0.000 1.176 169 N HN 1.034 nan 8.380 nan 0.000 0.487 170 A N 0.728 123.566 122.820 0.030 0.000 2.354 170 A HA 0.226 4.546 4.320 0.000 0.000 0.269 170 A C 0.566 178.161 177.584 0.019 0.000 1.109 170 A CA -0.298 51.756 52.037 0.028 0.000 0.800 170 A CB 0.365 19.388 19.000 0.038 0.000 1.045 170 A HN 0.645 nan 8.150 nan 0.000 0.489 171 D N 0.195 120.603 120.400 0.013 0.000 2.327 171 D HA 0.063 4.703 4.640 0.000 0.000 0.205 171 D C 0.606 176.914 176.300 0.014 0.000 0.989 171 D CA 0.794 54.799 54.000 0.008 0.000 0.873 171 D CB 0.450 41.247 40.800 -0.005 0.000 0.955 171 D HN 0.601 nan 8.370 nan 0.000 0.515 172 R N 0.805 121.320 120.500 0.024 0.000 2.564 172 R HA 0.297 4.637 4.340 0.000 0.000 0.284 172 R C -1.606 174.731 176.300 0.060 0.000 1.031 172 R CA -0.549 55.574 56.100 0.037 0.000 0.904 172 R CB 1.668 31.988 30.300 0.034 0.000 1.199 172 R HN -0.243 nan 8.270 nan 0.000 0.443 173 I N 5.840 126.450 120.570 0.065 0.000 2.331 173 I HA 0.236 4.406 4.170 0.000 0.000 0.292 173 I C 0.402 176.587 176.117 0.114 0.000 0.998 173 I CA -0.600 60.752 61.300 0.086 0.000 1.267 173 I CB 1.327 39.367 38.000 0.067 0.000 1.386 173 I HN 0.459 nan 8.210 nan 0.000 0.476 174 V N 5.258 125.273 119.914 0.168 0.000 2.630 174 V HA 0.647 4.767 4.120 0.000 0.000 0.305 174 V C 0.016 176.263 176.094 0.255 0.000 1.046 174 V CA -0.837 61.584 62.300 0.201 0.000 0.934 174 V CB 2.204 34.194 31.823 0.278 0.000 1.003 174 V HN 0.559 nan 8.190 nan 0.000 0.451 175 M N 2.056 121.735 119.600 0.132 0.000 2.573 175 M HA 0.473 4.953 4.480 0.000 0.000 0.309 175 M C -0.337 175.729 176.300 -0.391 0.000 1.202 175 M CA -0.447 54.854 55.300 0.000 0.000 0.975 175 M CB 1.196 33.764 32.600 -0.054 0.000 1.600 175 M HN 0.962 nan 8.290 nan 0.000 0.479 176 D N 0.286 120.075 120.400 -1.019 0.000 2.425 176 D HA 0.342 4.982 4.640 0.000 0.000 0.247 176 D C 1.134 177.070 176.300 -0.608 0.000 1.147 176 D CA 1.744 54.893 54.000 -1.418 0.000 0.879 176 D CB 0.570 40.515 40.800 -1.425 0.000 1.179 176 D HN 0.803 nan 8.370 nan 0.000 0.456 177 G N 3.154 111.649 108.800 -0.507 0.000 2.179 177 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 177 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 177 G C 0.434 175.207 174.900 -0.213 0.000 0.977 177 G CA 0.499 45.391 45.100 -0.346 0.000 0.641 177 G HN 0.652 nan 8.290 nan 0.000 0.533 178 E N 0.343 120.444 120.200 -0.164 0.000 2.383 178 E HA 0.470 4.820 4.350 0.000 0.000 0.264 178 E C 0.798 177.427 176.600 0.049 0.000 1.050 178 E CA -0.070 56.308 56.400 -0.038 0.000 0.896 178 E CB 1.040 30.746 29.700 0.010 0.000 0.982 178 E HN 0.853 nan 8.360 nan 0.000 0.424 179 V N 2.194 122.160 119.914 0.088 0.000 2.630 179 V HA 0.638 4.758 4.120 0.000 0.000 0.305 179 V C -0.297 175.911 176.094 0.190 0.000 1.046 179 V CA -0.711 61.689 62.300 0.166 0.000 0.934 179 V CB 1.288 33.181 31.823 0.117 0.000 1.003 179 V HN 0.582 nan 8.190 nan 0.000 0.451 180 I N 2.731 123.459 120.570 0.264 0.000 2.509 180 I HA 0.554 4.724 4.170 0.000 0.000 0.293 180 I C -0.191 176.062 176.117 0.226 0.000 1.020 180 I CA -0.334 61.081 61.300 0.192 0.000 1.088 180 I CB 2.538 40.615 38.000 0.129 0.000 1.267 180 I HN 0.715 nan 8.210 nan 0.000 0.430 181 T N 5.134 119.773 114.554 0.141 0.000 2.792 181 T HA 0.595 4.946 4.350 0.000 0.000 0.280 181 T C -0.524 174.232 174.700 0.093 0.000 0.990 181 T CA -0.519 61.655 62.100 0.124 0.000 0.960 181 T CB 1.788 70.697 68.868 0.068 0.000 0.939 181 T HN 0.199 nan 8.240 nan 0.000 0.439 182 V N 2.087 122.071 119.914 0.117 0.000 2.577 182 V HA 0.637 4.757 4.120 0.000 0.000 0.303 182 V C 0.955 177.065 176.094 0.026 0.000 1.042 182 V CA -0.650 61.684 62.300 0.056 0.000 0.872 182 V CB 1.503 33.349 31.823 0.039 0.000 0.998 182 V HN 1.174 nan 8.190 nan 0.000 0.423 183 G N 3.403 112.202 108.800 -0.002 0.000 2.416 183 G HA2 0.025 3.985 3.960 0.000 0.000 0.301 183 G HA3 0.025 3.985 3.960 0.000 0.000 0.301 183 G C 1.281 176.158 174.900 -0.040 0.000 0.985 183 G CA 1.103 46.190 45.100 -0.022 0.000 0.934 183 G HN 2.425 nan 8.290 nan 0.000 0.513 184 G N -1.765 107.021 108.800 -0.024 0.000 2.184 184 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 184 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 184 G C 0.407 175.270 174.900 -0.062 0.000 0.975 184 G CA 0.449 45.528 45.100 -0.034 0.000 0.642 184 G HN 1.133 nan 8.290 nan 0.000 0.536 185 I N 1.351 121.868 120.570 -0.089 0.000 2.365 185 I HA 0.424 4.594 4.170 0.000 0.000 0.291 185 I C 0.509 176.509 176.117 -0.196 0.000 1.004 185 I CA -0.590 60.597 61.300 -0.188 0.000 1.311 185 I CB 1.467 39.290 38.000 -0.295 0.000 1.401 185 I HN -0.127 nan 8.210 nan 0.000 0.491 186 V N 7.327 127.118 119.914 -0.206 0.000 2.370 186 V HA 0.380 4.500 4.120 0.000 0.000 0.283 186 V C -0.388 175.638 176.094 -0.113 0.000 1.023 186 V CA -0.514 61.750 62.300 -0.060 0.000 0.857 186 V CB 1.256 33.090 31.823 0.019 0.000 0.985 186 V HN 0.352 nan 8.190 nan 0.000 0.443 187 F N 2.009 122.065 119.950 0.176 0.000 2.436 187 F HA 0.591 5.118 4.527 0.000 0.000 0.340 187 F C 0.731 176.788 175.800 0.429 0.000 1.113 187 F CA -0.381 57.813 58.000 0.323 0.000 1.022 187 F CB 2.008 41.081 39.000 0.122 0.000 1.128 187 F HN 0.331 nan 8.300 nan 0.000 0.466 188 T N 2.642 117.570 114.554 0.623 0.000 2.797 188 T HA 0.668 5.018 4.350 0.000 0.000 0.279 188 T C -0.318 174.462 174.700 0.133 0.000 0.991 188 T CA -0.644 61.636 62.100 0.302 0.000 0.979 188 T CB 1.416 70.348 68.868 0.107 0.000 0.943 188 T HN 0.684 nan 8.240 nan 0.000 0.444 189 A N 3.389 126.041 122.820 -0.280 0.000 2.328 189 A HA 0.542 4.862 4.320 0.000 0.000 0.284 189 A C -0.291 176.958 177.584 -0.559 0.000 1.160 189 A CA -0.579 51.030 52.037 -0.713 0.000 0.818 189 A CB 0.208 18.806 19.000 -0.671 0.000 1.087 189 A HN 0.958 nan 8.150 nan 0.000 0.504 190 H N 3.182 122.117 119.070 -0.226 0.000 2.860 190 H HA 0.313 4.869 4.556 0.000 0.000 0.312 190 H C -0.825 174.537 175.328 0.056 0.000 0.995 190 H CA -0.551 55.443 56.048 -0.091 0.000 1.311 190 H CB 0.668 30.399 29.762 -0.051 0.000 1.478 190 H HN 0.531 nan 8.280 nan 0.000 0.508 194 A N 0.596 123.345 122.820 -0.118 0.000 2.565 194 A HA 0.650 4.970 4.320 0.000 0.000 0.237 194 A C 1.153 178.567 177.584 -0.282 0.000 1.053 194 A CA 1.490 53.452 52.037 -0.125 0.000 0.755 194 A CB -0.153 18.842 19.000 -0.009 0.000 0.980 194 A HN 1.462 nan 8.150 nan 0.000 0.506 195 G N 0.464 109.096 108.800 -0.281 0.000 4.259 195 G HA2 -0.112 3.848 3.960 0.000 0.000 0.131 195 G HA3 -0.112 3.848 3.960 0.000 0.000 0.131 195 G C 0.981 175.724 174.900 -0.260 0.000 2.033 195 G CA 0.847 45.508 45.100 -0.732 0.000 0.934 195 G HN 0.972 nan 8.290 nan 0.000 0.285 196 H N 1.865 120.736 119.070 -0.331 0.000 2.319 196 H HA 0.129 4.685 4.556 -0.000 0.000 0.297 196 H C 1.489 176.872 175.328 0.093 0.000 1.097 196 H CA 2.933 59.014 56.048 0.055 0.000 1.285 196 H CB 0.029 29.705 29.762 -0.144 0.000 1.368 196 H HN 0.655 nan 8.280 nan 0.000 0.495 197 T N -4.695 109.825 114.554 -0.057 0.000 2.901 197 T HA 0.285 4.635 4.350 0.000 0.000 0.293 197 T C -2.107 172.577 174.700 -0.028 0.000 1.084 197 T CA -1.871 60.193 62.100 -0.060 0.000 1.008 197 T CB 2.096 70.873 68.868 -0.151 0.000 1.170 197 T HN -0.182 nan 8.240 nan 0.000 0.509 198 P HA 0.038 nan 4.420 nan 0.000 0.216 198 P C 1.410 178.609 177.300 -0.169 0.000 1.150 198 P CA 1.305 64.313 63.100 -0.155 0.000 0.843 198 P CB -0.240 31.291 31.700 -0.283 0.000 0.787 199 G N -1.635 107.060 108.800 -0.175 0.000 3.189 199 G HA2 0.027 3.987 3.960 0.000 0.000 0.225 199 G HA3 0.027 3.987 3.960 0.000 0.000 0.225 199 G C 0.232 174.994 174.900 -0.230 0.000 1.159 199 G CA -0.027 44.920 45.100 -0.255 0.000 0.763 199 G HN 0.138 nan 8.290 nan 0.000 0.549 200 S N 0.768 116.378 115.700 -0.150 0.000 2.558 200 S HA 0.343 4.813 4.470 0.000 0.000 0.293 200 S C 0.197 174.716 174.600 -0.136 0.000 1.292 200 S CA 0.487 58.630 58.200 -0.096 0.000 1.063 200 S CB 0.737 63.871 63.200 -0.110 0.000 0.831 200 S HN 0.248 nan 8.310 nan 0.000 0.499 201 T N 2.449 116.951 114.554 -0.087 0.000 2.916 201 T HA 0.615 4.965 4.350 0.000 0.000 0.298 201 T C -0.496 174.143 174.700 -0.100 0.000 1.031 201 T CA -0.540 61.480 62.100 -0.134 0.000 0.993 201 T CB 1.672 70.398 68.868 -0.237 0.000 1.045 201 T HN 0.668 nan 8.240 nan 0.000 0.454 202 A N 2.249 125.024 122.820 -0.075 0.000 2.301 202 A HA 0.747 5.067 4.320 0.000 0.000 0.312 202 A C -1.370 176.250 177.584 0.061 0.000 1.182 202 A CA -0.666 51.387 52.037 0.027 0.000 0.826 202 A CB 0.515 19.535 19.000 0.033 0.000 1.134 202 A HN 0.845 nan 8.150 nan 0.000 0.501 203 W N 0.917 122.454 121.300 0.395 0.000 2.632 203 W HA 0.557 5.217 4.660 0.000 0.000 0.328 203 W C 0.154 177.059 176.519 0.644 0.000 1.044 203 W CA -0.097 57.584 57.345 0.560 0.000 1.225 203 W CB 2.439 32.253 29.460 0.589 0.000 1.396 203 W HN 0.807 nan 8.180 nan 0.000 0.499 204 T N 0.087 115.171 114.554 0.883 0.000 2.876 204 T HA 0.813 5.163 4.350 0.000 0.000 0.289 204 T C -1.172 173.921 174.700 0.655 0.000 1.014 204 T CA -0.737 61.699 62.100 0.560 0.000 0.986 204 T CB 1.298 70.363 68.868 0.329 0.000 1.021 204 T HN 0.599 nan 8.240 nan 0.000 0.458 205 W N -0.207 121.158 121.300 0.108 0.000 3.066 205 W HA 0.671 5.331 4.660 0.000 0.000 0.330 205 W C -1.718 174.763 176.519 -0.062 0.000 1.253 205 W CA -1.154 56.133 57.345 -0.098 0.000 1.187 205 W CB 0.669 29.846 29.460 -0.473 0.000 1.434 205 W HN 0.618 nan 8.180 nan 0.000 0.572 206 T N 2.554 117.133 114.554 0.041 0.000 2.772 206 T HA 0.230 4.580 4.350 0.000 0.000 0.288 206 T C -0.957 173.778 174.700 0.058 0.000 0.994 206 T CA -0.164 61.922 62.100 -0.023 0.000 0.951 206 T CB 1.096 69.963 68.868 -0.000 0.000 0.933 206 T HN 0.461 nan 8.240 nan 0.000 0.447 207 D N 1.473 121.897 120.400 0.041 0.000 2.595 207 D HA 0.623 5.263 4.640 0.000 0.000 0.268 207 D C 0.008 176.362 176.300 0.089 0.000 1.181 207 D CA -0.216 53.870 54.000 0.144 0.000 1.085 207 D CB 1.813 42.724 40.800 0.185 0.000 1.186 207 D HN 0.573 nan 8.370 nan 0.000 0.621 208 T N -1.954 112.665 114.554 0.108 0.000 2.906 208 T HA 0.756 5.106 4.350 0.000 0.000 0.295 208 T C -0.602 174.105 174.700 0.011 0.000 1.075 208 T CA -0.968 61.163 62.100 0.052 0.000 1.005 208 T CB 2.197 71.104 68.868 0.065 0.000 1.136 208 T HN 0.410 nan 8.240 nan 0.000 0.498 209 R N 1.240 121.736 120.500 -0.006 0.000 2.585 209 R HA 0.408 4.748 4.340 0.000 0.000 0.288 209 R C -0.931 175.358 176.300 -0.018 0.000 1.194 209 R CA -0.361 55.724 56.100 -0.025 0.000 1.006 209 R CB 0.276 30.558 30.300 -0.030 0.000 1.229 209 R HN 0.793 nan 8.270 nan 0.000 0.412 210 N N 2.835 121.523 118.700 -0.020 0.000 2.815 210 N HA -0.154 4.586 4.740 0.000 0.000 0.248 210 N C 0.517 176.023 175.510 -0.007 0.000 1.110 210 N CA 1.565 54.607 53.050 -0.014 0.000 0.699 210 N CB -1.267 37.211 38.487 -0.016 0.000 1.040 210 N HN 1.108 nan 8.380 nan 0.000 0.555 211 G N -1.522 107.277 108.800 -0.002 0.000 2.189 211 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 211 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 211 G C 0.031 174.935 174.900 0.007 0.000 0.975 211 G CA 1.095 46.198 45.100 0.005 0.000 0.644 211 G HN 0.420 nan 8.290 nan 0.000 0.537 212 K N 0.791 121.193 120.400 0.003 0.000 2.203 212 K HA 0.500 4.820 4.320 0.000 0.000 0.251 212 K C -2.561 174.041 176.600 0.004 0.000 0.944 212 K CA -2.033 54.255 56.287 0.002 0.000 0.829 212 K CB 2.252 34.749 32.500 -0.004 0.000 1.125 212 K HN 0.010 nan 8.250 nan 0.000 0.430 213 P HA 0.086 nan 4.420 nan 0.000 0.268 213 P C -0.586 176.706 177.300 -0.013 0.000 1.205 213 P CA -0.286 62.815 63.100 0.001 0.000 0.771 213 P CB 0.541 32.241 31.700 0.000 0.000 0.858 214 V N 5.040 124.941 119.914 -0.023 0.000 2.409 214 V HA 0.307 4.427 4.120 0.000 0.000 0.290 214 V C 0.560 176.594 176.094 -0.099 0.000 1.017 214 V CA -0.624 61.647 62.300 -0.049 0.000 0.841 214 V CB 1.252 33.048 31.823 -0.046 0.000 1.003 214 V HN 0.403 nan 8.190 nan 0.000 0.426 215 R N 5.001 125.441 120.500 -0.100 0.000 2.248 215 R HA 0.514 4.854 4.340 0.000 0.000 0.337 215 R C -0.564 175.609 176.300 -0.211 0.000 1.106 215 R CA -0.145 55.873 56.100 -0.137 0.000 0.959 215 R CB 0.593 30.849 30.300 -0.074 0.000 1.075 215 R HN 0.607 nan 8.270 nan 0.000 0.480 216 I N 2.131 122.449 120.570 -0.420 0.000 2.395 216 I HA 0.241 4.411 4.170 0.000 0.000 0.289 216 I C 0.339 176.152 176.117 -0.506 0.000 1.023 216 I CA -0.239 60.718 61.300 -0.572 0.000 1.350 216 I CB 1.516 38.859 38.000 -1.095 0.000 1.409 216 I HN 0.554 nan 8.210 nan 0.000 0.507 217 A N 6.647 129.320 122.820 -0.245 0.000 2.285 217 A HA 0.376 4.696 4.320 0.000 0.000 0.310 217 A C -1.140 176.491 177.584 0.079 0.000 1.266 217 A CA -0.363 51.637 52.037 -0.063 0.000 0.832 217 A CB 0.363 19.343 19.000 -0.034 0.000 1.163 217 A HN 0.581 nan 8.150 nan 0.000 0.499 218 Y N 3.235 123.583 120.300 0.081 0.000 2.676 218 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 218 Y C 0.291 176.306 175.900 0.190 0.000 1.057 218 Y CA -1.376 56.833 58.100 0.181 0.000 1.314 218 Y CB 0.271 38.989 38.460 0.429 0.000 1.164 218 Y HN 0.778 nan 8.280 nan 0.000 0.509 219 A N 4.797 127.608 122.820 -0.014 0.000 2.301 219 A HA 0.355 4.675 4.320 0.000 0.000 0.298 219 A C -0.104 177.404 177.584 -0.126 0.000 1.185 219 A CA -0.665 51.369 52.037 -0.005 0.000 0.830 219 A CB 0.236 19.336 19.000 0.167 0.000 1.112 219 A HN 0.718 nan 8.150 nan 0.000 0.508 220 D N 1.323 121.666 120.400 -0.094 0.000 2.363 220 D HA 0.237 4.877 4.640 0.000 0.000 0.240 220 D C 0.440 176.748 176.300 0.013 0.000 1.236 220 D CA 0.373 54.306 54.000 -0.111 0.000 0.927 220 D CB 0.635 41.398 40.800 -0.062 0.000 1.150 220 D HN 0.424 nan 8.370 nan 0.000 0.458 221 S N 0.005 115.664 115.700 -0.068 0.000 2.558 221 S HA 0.188 4.658 4.470 0.000 0.000 0.288 221 S C 0.210 174.796 174.600 -0.024 0.000 1.318 221 S CA -0.192 57.963 58.200 -0.076 0.000 1.056 221 S CB 0.206 63.123 63.200 -0.472 0.000 0.853 221 S HN 0.260 nan 8.310 nan 0.000 0.505 226 A N 1.373 124.137 122.820 -0.094 0.000 3.355 226 A HA 0.645 4.965 4.320 0.000 0.000 0.290 226 A C -2.922 174.179 177.584 -0.805 0.000 0.973 226 A CA -1.348 50.237 52.037 -0.754 0.000 0.933 226 A CB 0.228 18.978 19.000 -0.416 0.000 1.138 226 A HN 0.561 nan 8.150 nan 0.000 0.490 227 P HA 0.236 nan 4.420 nan 0.000 0.269 227 P C 1.033 178.405 177.300 0.121 0.000 1.263 227 P CA 1.651 64.711 63.100 -0.066 0.000 0.813 227 P CB 0.509 32.310 31.700 0.167 0.000 0.868 228 G N 2.777 111.639 108.800 0.103 0.000 2.168 228 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 228 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 228 G C -0.077 174.996 174.900 0.288 0.000 0.977 228 G CA -0.233 44.983 45.100 0.194 0.000 0.659 228 G HN 0.396 nan 8.290 nan 0.000 0.533 229 Y N 0.530 120.811 120.300 -0.032 0.000 2.346 229 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 229 Y C 1.039 176.913 175.900 -0.042 0.000 1.178 229 Y CA -1.293 56.739 58.100 -0.113 0.000 1.331 229 Y CB 0.613 38.841 38.460 -0.385 0.000 1.253 229 Y HN 0.338 nan 8.280 nan 0.000 0.529 230 Q N 3.522 123.437 119.800 0.191 0.000 2.307 230 Q HA 0.158 4.498 4.340 0.000 0.000 0.261 230 Q C 0.031 176.086 176.000 0.092 0.000 1.051 230 Q CA 0.010 55.876 55.803 0.105 0.000 0.911 230 Q CB 0.339 29.133 28.738 0.092 0.000 1.227 230 Q HN 0.871 nan 8.270 nan 0.000 0.418 231 L N 2.640 123.865 121.223 0.003 0.000 2.221 231 L HA 0.042 4.382 4.340 0.000 0.000 0.202 231 L C 0.539 177.402 176.870 -0.011 0.000 1.074 231 L CA 0.579 55.396 54.840 -0.038 0.000 0.795 231 L CB 0.067 41.996 42.059 -0.217 0.000 0.960 231 L HN 0.617 nan 8.230 nan 0.000 0.458 232 Q N 0.247 120.035 119.800 -0.020 0.000 2.256 232 Q HA 0.385 4.725 4.340 0.000 0.000 0.254 232 Q C 0.601 176.605 176.000 0.007 0.000 0.916 232 Q CA 0.137 55.937 55.803 -0.004 0.000 0.932 232 Q CB 1.372 30.101 28.738 -0.015 0.000 1.207 232 Q HN 0.340 nan 8.270 nan 0.000 0.426 233 G N 2.776 111.582 108.800 0.010 0.000 2.305 233 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 233 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 233 G C -0.164 174.741 174.900 0.008 0.000 1.036 233 G CA 0.082 45.185 45.100 0.005 0.000 0.887 233 G HN 0.627 nan 8.290 nan 0.000 0.505 234 N N 0.631 119.343 118.700 0.020 0.000 2.411 234 N HA 0.257 4.997 4.740 0.000 0.000 0.259 234 N C -0.279 175.239 175.510 0.014 0.000 1.103 234 N CA -1.680 51.388 53.050 0.030 0.000 0.954 234 N CB 1.432 39.963 38.487 0.074 0.000 1.085 234 N HN 0.128 nan 8.380 nan 0.000 0.485 235 P HA -0.063 nan 4.420 nan 0.000 0.221 235 P C 0.781 178.063 177.300 -0.031 0.000 1.150 235 P CA 0.849 63.936 63.100 -0.022 0.000 0.800 235 P CB 0.512 32.197 31.700 -0.024 0.000 0.787 236 R N -1.962 118.514 120.500 -0.040 0.000 2.275 236 R HA 0.044 4.384 4.340 0.000 0.000 0.199 236 R C 0.259 176.542 176.300 -0.028 0.000 0.989 236 R CA 0.462 56.516 56.100 -0.076 0.000 1.016 236 R CB -0.437 29.773 30.300 -0.149 0.000 0.918 236 R HN 0.255 nan 8.270 nan 0.000 0.473 237 Y N 0.259 120.496 120.300 -0.105 0.000 2.516 237 Y HA 0.325 4.875 4.550 0.000 0.000 0.329 237 Y C -2.247 173.620 175.900 -0.055 0.000 1.095 237 Y CA -3.504 54.558 58.100 -0.063 0.000 1.213 237 Y CB 1.277 39.727 38.460 -0.017 0.000 1.109 237 Y HN -0.121 nan 8.280 nan 0.000 0.630 238 P HA -0.098 nan 4.420 nan 0.000 0.218 238 P C 0.631 177.828 177.300 -0.171 0.000 1.149 238 P CA 1.725 64.748 63.100 -0.127 0.000 0.817 238 P CB 0.280 31.780 31.700 -0.333 0.000 0.785 239 H N -1.524 117.669 119.070 0.205 0.000 2.550 239 H HA 0.212 4.768 4.556 0.000 0.000 0.304 239 H C 1.591 176.930 175.328 0.020 0.000 1.086 239 H CA -0.344 55.779 56.048 0.125 0.000 1.089 239 H CB -0.573 29.273 29.762 0.140 0.000 1.528 239 H HN 0.124 nan 8.280 nan 0.000 0.539 240 L N 0.096 121.228 121.223 -0.152 0.000 2.012 240 L HA -0.178 4.162 4.340 0.000 0.000 0.210 240 L C 1.847 178.676 176.870 -0.068 0.000 1.073 240 L CA 1.448 55.911 54.840 -0.629 0.000 0.748 240 L CB -0.175 41.523 42.059 -0.600 0.000 0.891 240 L HN 0.181 nan 8.230 nan 0.000 0.431 241 I N -0.166 120.442 120.570 0.063 0.000 2.179 241 I HA -0.311 3.859 4.170 0.000 0.000 0.242 241 I C 2.415 178.566 176.117 0.057 0.000 1.088 241 I CA 1.642 63.039 61.300 0.162 0.000 1.357 241 I CB -0.356 37.759 38.000 0.192 0.000 1.051 241 I HN 0.324 nan 8.210 nan 0.000 0.409 242 E N 0.646 120.882 120.200 0.060 0.000 2.110 242 E HA -0.238 4.112 4.350 0.000 0.000 0.193 242 E C 1.718 178.291 176.600 -0.045 0.000 0.988 242 E CA 1.402 57.811 56.400 0.015 0.000 0.804 242 E CB -0.082 29.635 29.700 0.029 0.000 0.745 242 E HN 0.430 nan 8.360 nan 0.000 0.458 243 D N -0.204 120.182 120.400 -0.023 0.000 2.117 243 D HA -0.141 4.499 4.640 0.000 0.000 0.198 243 D C 1.648 177.787 176.300 -0.269 0.000 0.982 243 D CA 0.994 54.948 54.000 -0.077 0.000 0.828 243 D CB -0.282 40.535 40.800 0.029 0.000 0.967 243 D HN 0.207 nan 8.370 nan 0.000 0.464 244 Y N 1.116 121.137 120.300 -0.464 0.000 2.181 244 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 244 Y C 2.529 177.649 175.900 -1.300 0.000 1.146 244 Y CA 1.250 58.793 58.100 -0.927 0.000 1.164 244 Y CB 0.036 37.758 38.460 -1.230 0.000 0.982 244 Y HN -0.097 nan 8.280 nan 0.000 0.515 245 R N -0.430 119.712 120.500 -0.596 0.000 2.075 245 R HA -0.169 4.171 4.340 0.000 0.000 0.232 245 R C 2.361 178.524 176.300 -0.229 0.000 1.126 245 R CA 1.425 57.325 56.100 -0.334 0.000 0.963 245 R CB -0.329 29.933 30.300 -0.064 0.000 0.858 245 R HN 0.292 nan 8.270 nan 0.000 0.435 246 R N 0.459 120.834 120.500 -0.208 0.000 2.096 246 R HA -0.069 4.271 4.340 0.000 0.000 0.235 246 R C 2.097 178.300 176.300 -0.162 0.000 1.127 246 R CA 1.697 57.718 56.100 -0.132 0.000 0.968 246 R CB -0.016 30.227 30.300 -0.095 0.000 0.861 246 R HN 0.049 nan 8.270 nan 0.000 0.440 247 S N 0.261 115.780 115.700 -0.302 0.000 2.383 247 S HA -0.085 4.385 4.470 0.000 0.000 0.227 247 S C 1.449 175.937 174.600 -0.186 0.000 1.026 247 S CA 1.047 59.078 58.200 -0.282 0.000 0.981 247 S CB -0.254 62.693 63.200 -0.421 0.000 0.818 247 S HN 0.245 nan 8.310 nan 0.000 0.472 248 F N 2.062 121.933 119.950 -0.131 0.000 2.126 248 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 248 F C 2.582 178.327 175.800 -0.091 0.000 1.096 248 F CA 0.336 58.257 58.000 -0.131 0.000 1.255 248 F CB -1.401 37.521 39.000 -0.131 0.000 0.997 248 F HN 0.194 nan 8.300 nan 0.000 0.479 249 A N -0.573 122.302 122.820 0.092 0.000 1.930 249 A HA -0.139 4.181 4.320 0.000 0.000 0.217 249 A C 2.286 179.880 177.584 0.018 0.000 1.175 249 A CA 2.090 54.153 52.037 0.044 0.000 0.627 249 A CB -1.290 17.723 19.000 0.022 0.000 0.815 249 A HN 0.351 nan 8.150 nan 0.000 0.443 250 T N -0.360 114.193 114.554 -0.002 0.000 2.708 250 T HA -0.119 4.231 4.350 0.000 0.000 0.266 250 T C 1.877 176.569 174.700 -0.013 0.000 1.037 250 T CA 1.650 63.747 62.100 -0.005 0.000 1.146 250 T CB -0.363 68.501 68.868 -0.006 0.000 0.865 250 T HN 0.142 nan 8.240 nan 0.000 0.435 251 V N 1.506 121.421 119.914 0.002 0.000 2.358 251 V HA -0.146 3.974 4.120 0.000 0.000 0.246 251 V C 2.593 178.701 176.094 0.023 0.000 1.047 251 V CA 1.804 64.114 62.300 0.018 0.000 1.035 251 V CB -0.601 31.248 31.823 0.044 0.000 0.658 251 V HN 0.388 nan 8.190 nan 0.000 0.452 252 R N 0.765 121.280 120.500 0.025 0.000 2.105 252 R HA -0.149 4.191 4.340 0.000 0.000 0.239 252 R C 1.838 178.143 176.300 0.008 0.000 1.135 252 R CA 1.871 57.984 56.100 0.021 0.000 0.967 252 R CB -0.332 29.981 30.300 0.021 0.000 0.861 252 R HN 0.474 nan 8.270 nan 0.000 0.442 253 A N 0.695 123.514 122.820 -0.003 0.000 2.275 253 A HA 0.259 4.579 4.320 0.000 0.000 0.212 253 A C 0.588 178.151 177.584 -0.034 0.000 1.201 253 A CA -0.353 51.678 52.037 -0.010 0.000 0.843 253 A CB 0.008 19.007 19.000 -0.001 0.000 0.873 253 A HN 0.202 nan 8.150 nan 0.000 0.492 254 L N 1.334 122.516 121.223 -0.068 0.000 2.467 254 L HA 0.198 4.538 4.340 0.000 0.000 0.270 254 L C -1.875 174.949 176.870 -0.077 0.000 1.205 254 L CA -1.625 53.130 54.840 -0.141 0.000 0.828 254 L CB 0.186 42.131 42.059 -0.190 0.000 1.101 254 L HN 0.139 nan 8.230 nan 0.000 0.479 255 P HA 0.001 nan 4.420 nan 0.000 0.271 255 P C -0.635 176.634 177.300 -0.052 0.000 1.233 255 P CA -0.140 62.939 63.100 -0.035 0.000 0.764 255 P CB 0.631 32.330 31.700 -0.003 0.000 0.825 256 c N 4.477 123.053 118.600 -0.040 0.000 3.319 256 c HA 0.123 4.693 4.570 0.000 0.000 0.200 256 c C 1.251 175.325 174.090 -0.027 0.000 1.332 256 c CA -0.451 55.855 56.329 -0.038 0.000 1.170 256 c CB -0.898 41.602 42.510 -0.016 0.000 1.855 256 c HN 0.528 nan 8.230 nan 0.000 0.593 257 D N 0.835 121.211 120.400 -0.039 0.000 2.144 257 D HA -0.020 4.620 4.640 0.000 0.000 0.199 257 D C 0.700 176.992 176.300 -0.012 0.000 0.984 257 D CA 1.521 55.504 54.000 -0.028 0.000 0.834 257 D CB 0.413 41.191 40.800 -0.037 0.000 0.955 257 D HN 0.430 nan 8.370 nan 0.000 0.465 258 V N 1.279 121.185 119.914 -0.014 0.000 2.623 258 V HA 0.238 4.358 4.120 0.000 0.000 0.304 258 V C -0.629 175.501 176.094 0.060 0.000 1.054 258 V CA -1.028 61.304 62.300 0.054 0.000 0.882 258 V CB 2.564 34.439 31.823 0.086 0.000 1.002 258 V HN -0.080 nan 8.190 nan 0.000 0.424 259 L N 6.378 127.684 121.223 0.138 0.000 2.289 259 L HA 0.768 5.108 4.340 0.000 0.000 0.285 259 L C -0.920 176.089 176.870 0.232 0.000 1.049 259 L CA 0.325 55.241 54.840 0.127 0.000 0.804 259 L CB 1.116 43.225 42.059 0.084 0.000 1.195 259 L HN 0.575 nan 8.230 nan 0.000 0.428 260 L N 3.823 125.114 121.223 0.114 0.000 2.341 260 L HA 0.822 5.162 4.340 0.000 0.000 0.267 260 L C -0.229 176.725 176.870 0.140 0.000 1.009 260 L CA -0.464 54.393 54.840 0.029 0.000 0.819 260 L CB 2.407 44.427 42.059 -0.066 0.000 1.323 260 L HN 0.765 nan 8.230 nan 0.000 0.425 261 T N -2.507 112.082 114.554 0.059 0.000 2.906 261 T HA 0.452 4.802 4.350 0.000 0.000 0.295 261 T C -2.473 172.287 174.700 0.100 0.000 1.061 261 T CA -1.946 60.134 62.100 -0.035 0.000 1.000 261 T CB 2.162 70.905 68.868 -0.209 0.000 1.103 261 T HN 0.192 nan 8.240 nan 0.000 0.486 262 P HA -0.093 nan 4.420 nan 0.000 0.215 262 P C 0.250 177.468 177.300 -0.137 0.000 1.153 262 P CA 1.133 64.202 63.100 -0.052 0.000 0.853 262 P CB -0.032 31.372 31.700 -0.495 0.000 0.788 263 H N -0.911 118.157 119.070 -0.003 0.000 2.690 263 H HA 0.130 4.686 4.556 -0.000 0.000 0.289 263 H C -1.381 173.891 175.328 -0.094 0.000 1.089 263 H CA -1.801 54.198 56.048 -0.083 0.000 1.299 263 H CB 0.959 30.674 29.762 -0.079 0.000 1.405 263 H HN 0.139 nan 8.280 nan 0.000 0.463 264 P HA -0.137 nan 4.420 nan 0.000 0.218 264 P C 1.608 178.872 177.300 -0.060 0.000 1.148 264 P CA 1.065 64.044 63.100 -0.201 0.000 0.822 264 P CB 0.117 31.393 31.700 -0.707 0.000 0.784 265 G N 0.687 109.476 108.800 -0.018 0.000 2.432 265 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 265 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 265 G C 1.822 176.750 174.900 0.046 0.000 1.135 265 G CA 0.888 46.004 45.100 0.027 0.000 0.767 265 G HN 0.363 nan 8.290 nan 0.000 0.550 266 A N 1.010 123.863 122.820 0.055 0.000 1.978 266 A HA 0.001 4.321 4.320 0.000 0.000 0.220 266 A C 2.452 180.024 177.584 -0.021 0.000 1.170 266 A CA 2.324 54.401 52.037 0.067 0.000 0.636 266 A CB -0.382 18.683 19.000 0.107 0.000 0.810 266 A HN 0.793 nan 8.150 nan 0.000 0.448 267 S N -2.046 113.613 115.700 -0.068 0.000 2.568 267 S HA 0.219 4.689 4.470 0.000 0.000 0.232 267 S C 0.372 175.005 174.600 0.055 0.000 0.975 267 S CA 0.206 58.376 58.200 -0.050 0.000 0.949 267 S CB -0.148 63.026 63.200 -0.043 0.000 0.829 267 S HN 0.466 nan 8.310 nan 0.000 0.479 268 N N -0.034 118.688 118.700 0.037 0.000 2.776 268 N HA -0.127 4.613 4.740 0.000 0.000 0.250 268 N C -1.051 174.425 175.510 -0.056 0.000 1.112 268 N CA 0.871 53.914 53.050 -0.011 0.000 0.733 268 N CB -2.129 36.331 38.487 -0.046 0.000 1.097 268 N HN 0.683 nan 8.380 nan 0.000 0.558 269 W N 0.742 121.955 121.300 -0.145 0.000 2.184 269 W HA 0.347 5.007 4.660 0.000 0.000 0.338 269 W C 0.745 177.126 176.519 -0.230 0.000 1.257 269 W CA 0.178 57.407 57.345 -0.193 0.000 1.243 269 W CB 0.597 29.866 29.460 -0.318 0.000 1.122 269 W HN -0.020 nan 8.180 nan 0.000 0.585 270 D N 1.853 122.305 120.400 0.087 0.000 2.375 270 D HA 0.097 4.737 4.640 0.000 0.000 0.259 270 D C 0.188 176.616 176.300 0.213 0.000 1.235 270 D CA -0.548 53.491 54.000 0.065 0.000 0.924 270 D CB 0.156 40.981 40.800 0.041 0.000 1.143 270 D HN 0.213 nan 8.370 nan 0.000 0.529 271 Y N 1.744 122.173 120.300 0.215 0.000 2.333 271 Y HA -0.001 4.549 4.550 -0.000 0.000 0.290 271 Y C 2.318 178.300 175.900 0.137 0.000 1.144 271 Y CA 1.040 59.254 58.100 0.191 0.000 1.228 271 Y CB -0.601 37.935 38.460 0.126 0.000 0.985 271 Y HN 0.533 nan 8.280 nan 0.000 0.542 272 A N -0.611 122.363 122.820 0.256 0.000 2.235 272 A HA 0.322 4.642 4.320 0.000 0.000 0.208 272 A C 2.062 179.725 177.584 0.131 0.000 1.172 272 A CA 0.825 52.963 52.037 0.168 0.000 0.786 272 A CB -0.683 18.394 19.000 0.129 0.000 0.804 272 A HN 0.254 nan 8.150 nan 0.000 0.479 273 A N -1.320 121.582 122.820 0.137 0.000 2.379 273 A HA 0.487 4.807 4.320 0.000 0.000 0.236 273 A C 1.658 179.293 177.584 0.085 0.000 1.272 273 A CA 1.022 53.113 52.037 0.090 0.000 0.886 273 A CB -1.006 18.030 19.000 0.061 0.000 0.962 273 A HN 1.710 nan 8.150 nan 0.000 0.504 274 G N 0.191 109.059 108.800 0.114 0.000 2.634 274 G HA2 -0.221 3.739 3.960 0.000 0.000 0.318 274 G HA3 -0.221 3.739 3.960 0.000 0.000 0.318 274 G C 1.526 176.474 174.900 0.080 0.000 1.207 274 G CA 1.215 46.372 45.100 0.095 0.000 0.987 274 G HN 1.499 nan 8.290 nan 0.000 0.547 275 A N -0.277 122.571 122.820 0.046 0.000 2.121 275 A HA 0.302 4.622 4.320 0.000 0.000 0.218 275 A C 1.763 179.348 177.584 0.000 0.000 1.154 275 A CA 2.085 54.136 52.037 0.023 0.000 0.679 275 A CB -0.144 18.863 19.000 0.012 0.000 0.795 275 A HN 0.528 nan 8.150 nan 0.000 0.458 290 G N 0.136 108.550 108.800 -0.642 0.000 3.088 290 G HA2 0.416 4.376 3.960 0.000 0.000 0.217 290 G HA3 0.416 4.376 3.960 0.000 0.000 0.217 290 G C 1.271 175.679 174.900 -0.820 0.000 1.159 290 G CA 1.311 45.475 45.100 -1.561 0.000 0.760 290 G HN 1.074 nan 8.290 nan 0.000 0.550 291 A N 1.397 123.951 122.820 -0.443 0.000 1.933 291 A HA 0.003 4.323 4.320 0.000 0.000 0.218 291 A C 2.086 179.513 177.584 -0.263 0.000 1.175 291 A CA 1.356 53.227 52.037 -0.277 0.000 0.628 291 A CB -0.171 18.727 19.000 -0.171 0.000 0.814 291 A HN 0.340 nan 8.150 nan 0.000 0.444 292 K N -0.049 120.180 120.400 -0.285 0.000 2.417 292 K HA 0.378 4.698 4.320 0.000 0.000 0.196 292 K C 0.493 176.953 176.600 -0.232 0.000 1.023 292 K CA 0.176 56.340 56.287 -0.206 0.000 1.122 292 K CB 0.058 32.468 32.500 -0.149 0.000 0.850 292 K HN 0.422 nan 8.250 nan 0.000 0.521 293 A N 1.667 124.260 122.820 -0.379 0.000 2.540 293 A HA 0.096 4.416 4.320 0.000 0.000 0.239 293 A C 0.260 177.764 177.584 -0.133 0.000 1.061 293 A CA -0.149 51.684 52.037 -0.339 0.000 0.758 293 A CB -0.006 18.668 19.000 -0.544 0.000 0.991 293 A HN 0.254 nan 8.150 nan 0.000 0.502 294 L N 1.906 123.099 121.223 -0.050 0.000 2.467 294 L HA 0.219 4.559 4.340 0.000 0.000 0.270 294 L C 1.489 178.374 176.870 0.025 0.000 1.205 294 L CA -0.218 54.624 54.840 0.003 0.000 0.828 294 L CB 0.348 42.437 42.059 0.050 0.000 1.101 294 L HN 0.938 nan 8.230 nan 0.000 0.479 295 T N -2.516 112.057 114.554 0.032 0.000 2.813 295 T HA 0.056 4.406 4.350 0.000 0.000 0.297 295 T C 1.202 175.957 174.700 0.092 0.000 1.036 295 T CA -0.895 61.231 62.100 0.044 0.000 1.044 295 T CB 0.927 69.812 68.868 0.028 0.000 0.993 295 T HN 0.662 nan 8.240 nan 0.000 0.535 296 c N 0.832 119.486 118.600 0.090 0.000 2.425 296 c HA -0.023 4.547 4.570 0.000 0.000 0.277 296 c C 2.870 177.037 174.090 0.127 0.000 1.280 296 c CA 0.527 56.941 56.329 0.143 0.000 1.744 296 c CB -1.217 41.346 42.510 0.087 0.000 1.989 296 c HN 0.986 nan 8.230 nan 0.000 0.491 297 K N 1.056 121.496 120.400 0.068 0.000 2.032 297 K HA -0.135 4.185 4.320 0.000 0.000 0.209 297 K C 2.237 178.859 176.600 0.036 0.000 1.048 297 K CA 1.722 58.032 56.287 0.038 0.000 0.927 297 K CB -0.292 32.219 32.500 0.019 0.000 0.712 297 K HN 0.500 nan 8.250 nan 0.000 0.441 298 A N 0.401 123.255 122.820 0.057 0.000 1.929 298 A HA -0.165 4.155 4.320 0.000 0.000 0.216 298 A C 2.021 179.664 177.584 0.098 0.000 1.176 298 A CA 1.018 53.087 52.037 0.052 0.000 0.628 298 A CB -0.628 18.400 19.000 0.047 0.000 0.816 298 A HN 0.406 nan 8.150 nan 0.000 0.444 299 Y N 0.990 121.289 120.300 -0.001 0.000 2.145 299 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 299 Y C 2.599 178.494 175.900 -0.007 0.000 1.145 299 Y CA 1.138 59.243 58.100 0.009 0.000 1.148 299 Y CB -0.871 37.608 38.460 0.032 0.000 0.981 299 Y HN 0.289 nan 8.280 nan 0.000 0.507 300 A N -0.151 122.583 122.820 -0.144 0.000 1.902 300 A HA -0.226 4.094 4.320 0.000 0.000 0.217 300 A C 2.023 179.430 177.584 -0.296 0.000 1.181 300 A CA 2.041 53.926 52.037 -0.254 0.000 0.623 300 A CB -1.200 17.755 19.000 -0.074 0.000 0.818 300 A HN 0.598 nan 8.150 nan 0.000 0.443 301 D N -0.463 119.835 120.400 -0.170 0.000 2.117 301 D HA -0.031 4.609 4.640 0.000 0.000 0.197 301 D C 2.041 178.219 176.300 -0.203 0.000 0.987 301 D CA 1.609 55.503 54.000 -0.177 0.000 0.829 301 D CB -0.173 40.575 40.800 -0.087 0.000 0.961 301 D HN 0.345 nan 8.370 nan 0.000 0.460 302 A N 0.420 123.160 122.820 -0.134 0.000 1.902 302 A HA 0.019 4.339 4.320 0.000 0.000 0.217 302 A C 2.360 179.852 177.584 -0.153 0.000 1.181 302 A CA 2.103 54.085 52.037 -0.091 0.000 0.623 302 A CB -1.085 17.916 19.000 0.001 0.000 0.818 302 A HN 0.336 nan 8.150 nan 0.000 0.443 303 A N -0.364 122.301 122.820 -0.260 0.000 1.902 303 A HA -0.172 4.148 4.320 0.000 0.000 0.217 303 A C 2.020 179.308 177.584 -0.494 0.000 1.181 303 A CA 1.863 53.728 52.037 -0.286 0.000 0.623 303 A CB -0.520 18.277 19.000 -0.338 0.000 0.818 303 A HN 0.679 nan 8.150 nan 0.000 0.443 304 E N -0.747 118.891 120.200 -0.936 0.000 2.072 304 E HA -0.220 4.130 4.350 0.000 0.000 0.191 304 E C 2.128 178.535 176.600 -0.320 0.000 0.985 304 E CA 1.219 56.984 56.400 -1.058 0.000 0.801 304 E CB -0.101 28.989 29.700 -1.017 0.000 0.750 304 E HN 0.543 nan 8.360 nan 0.000 0.452 305 Q N 0.691 120.356 119.800 -0.225 0.000 2.084 305 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 305 Q C 2.094 178.064 176.000 -0.051 0.000 0.978 305 Q CA 1.214 56.957 55.803 -0.100 0.000 0.844 305 Q CB -0.208 28.480 28.738 -0.084 0.000 0.898 305 Q HN 0.291 nan 8.270 nan 0.000 0.426 306 K N -0.220 120.152 120.400 -0.047 0.000 2.063 306 K HA -0.140 4.180 4.320 0.000 0.000 0.208 306 K C 2.022 178.632 176.600 0.018 0.000 1.048 306 K CA 1.070 57.352 56.287 -0.009 0.000 0.928 306 K CB -0.289 32.218 32.500 0.011 0.000 0.713 306 K HN 0.111 nan 8.250 nan 0.000 0.442 307 F N 2.576 122.465 119.950 -0.102 0.000 2.113 307 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 307 F C 1.740 177.504 175.800 -0.059 0.000 1.103 307 F CA 1.520 59.481 58.000 -0.066 0.000 1.248 307 F CB -0.054 38.983 39.000 0.062 0.000 0.999 307 F HN 0.007 nan 8.300 nan 0.000 0.475 308 D N 0.104 120.585 120.400 0.135 0.000 2.123 308 D HA -0.155 4.485 4.640 0.000 0.000 0.196 308 D C 2.443 178.708 176.300 -0.059 0.000 0.992 308 D CA 1.498 55.521 54.000 0.039 0.000 0.833 308 D CB -1.049 39.782 40.800 0.052 0.000 0.954 308 D HN 0.453 nan 8.370 nan 0.000 0.455 309 G N 0.379 109.142 108.800 -0.060 0.000 2.402 309 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 309 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 309 G C 1.479 176.314 174.900 -0.110 0.000 1.162 309 G CA 0.741 45.800 45.100 -0.069 0.000 0.777 309 G HN 0.314 nan 8.290 nan 0.000 0.539 310 Q N -0.271 119.428 119.800 -0.168 0.000 2.084 310 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 310 Q C 2.542 178.389 176.000 -0.255 0.000 0.978 310 Q CA 0.842 56.515 55.803 -0.217 0.000 0.844 310 Q CB -0.221 28.341 28.738 -0.294 0.000 0.898 310 Q HN 0.487 nan 8.270 nan 0.000 0.426 311 L N 0.149 121.169 121.223 -0.338 0.000 2.012 311 L HA -0.217 4.123 4.340 0.000 0.000 0.210 311 L C 2.574 179.361 176.870 -0.139 0.000 1.073 311 L CA 1.226 55.907 54.840 -0.265 0.000 0.748 311 L CB -0.608 41.307 42.059 -0.239 0.000 0.891 311 L HN 0.341 nan 8.230 nan 0.000 0.431 312 A N -0.097 122.660 122.820 -0.105 0.000 1.902 312 A HA -0.221 4.099 4.320 0.000 0.000 0.217 312 A C 2.281 179.828 177.584 -0.061 0.000 1.181 312 A CA 1.699 53.697 52.037 -0.065 0.000 0.623 312 A CB -0.333 18.639 19.000 -0.047 0.000 0.818 312 A HN 0.306 nan 8.150 nan 0.000 0.443 313 K N -0.479 119.878 120.400 -0.072 0.000 2.147 313 K HA -0.157 4.163 4.320 0.000 0.000 0.205 313 K C 2.084 178.651 176.600 -0.055 0.000 1.049 313 K CA 1.475 57.728 56.287 -0.057 0.000 0.936 313 K CB -0.077 32.389 32.500 -0.058 0.000 0.722 313 K HN 0.725 nan 8.250 nan 0.000 0.446 314 E N 0.215 120.370 120.200 -0.075 0.000 2.047 314 E HA -0.149 4.201 4.350 0.000 0.000 0.191 314 E C 1.591 178.165 176.600 -0.044 0.000 0.987 314 E CA 1.392 57.754 56.400 -0.062 0.000 0.799 314 E CB 0.121 29.768 29.700 -0.088 0.000 0.752 314 E HN 0.128 nan 8.360 nan 0.000 0.449 315 T N 0.478 115.003 114.554 -0.047 0.000 2.720 315 T HA -0.173 4.177 4.350 0.000 0.000 0.268 315 T C 1.757 176.442 174.700 -0.024 0.000 1.037 315 T CA 1.457 63.538 62.100 -0.032 0.000 1.144 315 T CB -0.274 68.575 68.868 -0.032 0.000 0.864 315 T HN 0.345 nan 8.240 nan 0.000 0.444 316 A N 0.902 123.706 122.820 -0.026 0.000 2.066 316 A HA 0.397 4.717 4.320 0.000 0.000 0.218 316 A C 1.514 179.089 177.584 -0.016 0.000 1.157 316 A CA 0.946 52.972 52.037 -0.019 0.000 0.670 316 A CB -0.717 18.270 19.000 -0.020 0.000 0.804 316 A HN 0.510 nan 8.150 nan 0.000 0.453 317 G N 0.000 108.789 108.800 -0.018 0.000 5.446 317 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 317 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925