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 2fen_1_G DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSXXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 3 L N 0.442 121.665 121.223 -0.000 0.000 2.027 3 L HA 0.115 4.455 4.340 -0.000 0.000 0.206 3 L C 1.344 178.195 176.870 -0.033 0.000 1.074 3 L CA 1.203 56.040 54.840 -0.004 0.000 0.745 3 L CB -0.423 41.638 42.059 0.003 0.000 0.898 3 L HN 0.654 nan 8.230 nan 0.000 0.433 4 S N -0.769 114.915 115.700 -0.026 0.000 2.457 4 S HA 0.266 4.736 4.470 -0.000 0.000 0.289 4 S C -1.652 172.853 174.600 -0.158 0.000 1.163 4 S CA -1.408 56.732 58.200 -0.100 0.000 1.078 4 S CB 1.498 64.735 63.200 0.061 0.000 0.987 4 S HN -0.112 nan 8.310 nan 0.000 0.482 5 P HA -0.059 nan 4.420 nan 0.000 0.223 5 P C 0.680 177.834 177.300 -0.244 0.000 1.144 5 P CA 1.065 63.909 63.100 -0.426 0.000 0.783 5 P CB -0.019 31.182 31.700 -0.832 0.000 0.771 6 F N 0.479 120.355 119.950 -0.124 0.000 2.161 6 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 6 F C 1.813 177.627 175.800 0.025 0.000 1.089 6 F CA 1.152 59.145 58.000 -0.013 0.000 1.282 6 F CB -0.729 38.230 39.000 -0.067 0.000 1.010 6 F HN 0.056 nan 8.300 nan 0.000 0.485 7 E N -1.760 118.545 120.200 0.174 0.000 2.538 7 E HA 0.011 4.361 4.350 -0.000 0.000 0.207 7 E C 0.228 176.860 176.600 0.052 0.000 1.002 7 E CA -0.180 56.282 56.400 0.104 0.000 0.952 7 E CB -0.068 29.675 29.700 0.073 0.000 1.031 7 E HN 0.303 nan 8.360 nan 0.000 0.476 8 H N 2.299 121.332 119.070 -0.061 0.000 2.803 8 H HA 0.045 4.601 4.556 -0.000 0.000 0.330 8 H C -1.692 173.551 175.328 -0.142 0.000 1.057 8 H CA -1.567 54.389 56.048 -0.153 0.000 1.458 8 H CB 1.344 30.967 29.762 -0.232 0.000 1.470 8 H HN -0.168 nan 8.280 nan 0.000 0.560 9 P HA -0.238 nan 4.420 nan 0.000 0.219 9 P C 0.799 178.127 177.300 0.047 0.000 1.153 9 P CA 1.951 64.938 63.100 -0.188 0.000 0.865 9 P CB -0.053 31.458 31.700 -0.315 0.000 0.788 10 F N -3.976 116.127 119.950 0.256 0.000 2.680 10 F HA 0.306 4.833 4.527 -0.000 0.000 0.290 10 F C 1.629 177.540 175.800 0.184 0.000 1.114 10 F CA 0.045 58.167 58.000 0.204 0.000 1.333 10 F CB -1.293 37.793 39.000 0.143 0.000 1.091 10 F HN -0.285 nan 8.300 nan 0.000 0.606 11 L N 1.314 122.762 121.223 0.374 0.000 2.478 11 L HA -0.031 4.309 4.340 -0.000 0.000 0.223 11 L C 2.331 179.333 176.870 0.220 0.000 1.140 11 L CA 1.048 56.015 54.840 0.211 0.000 0.842 11 L CB -0.693 41.276 42.059 -0.149 0.000 0.953 11 L HN 0.415 nan 8.230 nan 0.000 0.452 12 S N -0.491 115.330 115.700 0.202 0.000 2.547 12 S HA -0.080 4.389 4.470 -0.000 0.000 0.235 12 S C 2.000 176.683 174.600 0.138 0.000 0.980 12 S CA 0.662 58.969 58.200 0.179 0.000 0.941 12 S CB -0.538 62.751 63.200 0.147 0.000 0.763 12 S HN 0.447 nan 8.310 nan 0.000 0.532 13 G N 1.841 110.722 108.800 0.136 0.000 2.440 13 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 13 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 13 G C 1.304 176.213 174.900 0.014 0.000 1.154 13 G CA 1.111 46.259 45.100 0.079 0.000 0.767 13 G HN 0.543 nan 8.290 nan 0.000 0.552 14 L N -1.928 119.277 121.223 -0.029 0.000 2.316 14 L HA 0.495 4.835 4.340 -0.000 0.000 0.207 14 L C 1.716 178.406 176.870 -0.301 0.000 1.070 14 L CA 0.947 55.654 54.840 -0.222 0.000 0.820 14 L CB 0.001 41.827 42.059 -0.389 0.000 0.992 14 L HN 0.145 nan 8.230 nan 0.000 0.466 15 F N 0.065 120.006 119.950 -0.016 0.000 2.695 15 F HA 0.420 4.947 4.527 -0.000 0.000 0.303 15 F C 1.510 177.399 175.800 0.147 0.000 1.091 15 F CA -0.131 57.865 58.000 -0.005 0.000 1.300 15 F CB -0.145 38.705 39.000 -0.250 0.000 1.071 15 F HN 0.106 nan 8.300 nan 0.000 0.578 16 G N -0.039 108.906 108.800 0.242 0.000 2.569 16 G HA2 0.270 4.230 3.960 -0.000 0.000 0.249 16 G HA3 0.270 4.230 3.960 -0.000 0.000 0.249 16 G C -1.020 173.988 174.900 0.181 0.000 1.216 16 G CA 0.098 45.326 45.100 0.214 0.000 0.845 16 G HN 0.113 nan 8.290 nan 0.000 0.568 17 D N -0.594 119.894 120.400 0.147 0.000 2.634 17 D HA 0.068 4.708 4.640 -0.000 0.000 0.236 17 D C 1.409 177.759 176.300 0.082 0.000 1.323 17 D CA -0.008 54.051 54.000 0.098 0.000 0.884 17 D CB 0.391 41.240 40.800 0.082 0.000 1.496 17 D HN 0.272 nan 8.370 nan 0.000 0.525 18 S N 1.477 117.220 115.700 0.071 0.000 2.382 18 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 18 S C 1.620 176.252 174.600 0.054 0.000 1.027 18 S CA 0.996 59.232 58.200 0.061 0.000 0.991 18 S CB 0.038 63.266 63.200 0.048 0.000 0.823 18 S HN 0.529 nan 8.310 nan 0.000 0.469 19 E N 0.581 120.809 120.200 0.046 0.000 2.077 19 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 19 E C 1.878 178.507 176.600 0.047 0.000 0.989 19 E CA 1.226 57.648 56.400 0.035 0.000 0.800 19 E CB -0.060 29.655 29.700 0.026 0.000 0.746 19 E HN 0.448 nan 8.360 nan 0.000 0.452 20 I N 1.014 121.628 120.570 0.072 0.000 2.286 20 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 20 I C 2.363 178.601 176.117 0.203 0.000 1.104 20 I CA 0.912 62.283 61.300 0.119 0.000 1.397 20 I CB -0.656 37.417 38.000 0.120 0.000 1.072 20 I HN 0.233 nan 8.210 nan 0.000 0.417 21 I N 0.855 121.523 120.570 0.164 0.000 2.286 21 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 21 I C 2.358 178.590 176.117 0.192 0.000 1.115 21 I CA 1.204 62.626 61.300 0.204 0.000 1.392 21 I CB -0.256 37.811 38.000 0.112 0.000 1.065 21 I HN 0.165 nan 8.210 nan 0.000 0.418 22 E N 0.890 121.145 120.200 0.093 0.000 2.409 22 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 22 E C 1.705 178.290 176.600 -0.025 0.000 1.024 22 E CA 0.988 57.410 56.400 0.037 0.000 0.861 22 E CB -0.042 29.667 29.700 0.015 0.000 0.788 22 E HN 0.226 nan 8.360 nan 0.000 0.521 23 L N -0.350 120.821 121.223 -0.087 0.000 2.554 23 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 23 L C 0.493 176.995 176.870 -0.613 0.000 1.137 23 L CA 0.859 55.493 54.840 -0.343 0.000 0.863 23 L CB -0.393 41.388 42.059 -0.463 0.000 0.985 23 L HN 0.169 nan 8.230 nan 0.000 0.451 24 F N -1.814 118.126 119.950 -0.017 0.000 2.698 24 F HA 0.248 4.775 4.527 -0.000 0.000 0.304 24 F C 1.372 177.153 175.800 -0.032 0.000 1.108 24 F CA -0.563 57.422 58.000 -0.026 0.000 1.263 24 F CB -0.134 38.853 39.000 -0.021 0.000 1.013 24 F HN -0.081 nan 8.300 nan 0.000 0.532 25 S N 0.336 116.076 115.700 0.067 0.000 2.603 25 S HA 0.544 5.014 4.470 -0.000 0.000 0.268 25 S C 1.425 176.029 174.600 0.006 0.000 1.317 25 S CA -0.080 58.143 58.200 0.038 0.000 1.012 25 S CB 1.727 64.937 63.200 0.018 0.000 0.926 25 S HN 0.200 nan 8.310 nan 0.000 0.539 26 A N 2.101 124.921 122.820 -0.000 0.000 1.969 26 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 26 A C 2.165 179.741 177.584 -0.013 0.000 1.169 26 A CA 1.401 53.429 52.037 -0.015 0.000 0.635 26 A CB -0.800 18.191 19.000 -0.016 0.000 0.810 26 A HN 0.940 nan 8.150 nan 0.000 0.445 27 K N 0.018 120.412 120.400 -0.010 0.000 2.032 27 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 27 K C 2.122 178.716 176.600 -0.010 0.000 1.048 27 K CA 1.470 57.752 56.287 -0.007 0.000 0.927 27 K CB -0.334 32.161 32.500 -0.009 0.000 0.712 27 K HN 0.361 nan 8.250 nan 0.000 0.441 28 A N 1.253 124.057 122.820 -0.026 0.000 1.929 28 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 28 A C 1.863 179.417 177.584 -0.050 0.000 1.176 28 A CA 1.797 53.808 52.037 -0.045 0.000 0.628 28 A CB -0.621 18.334 19.000 -0.075 0.000 0.816 28 A HN 0.518 nan 8.150 nan 0.000 0.444 29 D N 0.380 120.749 120.400 -0.053 0.000 2.087 29 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 29 D C 1.733 178.017 176.300 -0.025 0.000 0.993 29 D CA 1.664 55.631 54.000 -0.055 0.000 0.828 29 D CB -0.326 40.435 40.800 -0.065 0.000 0.968 29 D HN 0.443 nan 8.370 nan 0.000 0.448 30 I N 0.589 121.156 120.570 -0.004 0.000 2.264 30 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 30 I C 1.943 178.093 176.117 0.056 0.000 1.111 30 I CA 1.168 62.491 61.300 0.037 0.000 1.382 30 I CB -0.241 37.798 38.000 0.065 0.000 1.060 30 I HN 0.026 nan 8.210 nan 0.000 0.418 31 D N 0.971 121.394 120.400 0.037 0.000 2.123 31 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 31 D C 2.242 178.562 176.300 0.033 0.000 0.992 31 D CA 1.725 55.748 54.000 0.038 0.000 0.833 31 D CB -0.154 40.655 40.800 0.015 0.000 0.954 31 D HN 0.384 nan 8.370 nan 0.000 0.455 32 A N 0.323 123.152 122.820 0.015 0.000 1.930 32 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 32 A C 2.248 179.870 177.584 0.064 0.000 1.175 32 A CA 1.048 53.099 52.037 0.023 0.000 0.627 32 A CB -0.430 18.565 19.000 -0.009 0.000 0.815 32 A HN 0.167 nan 8.150 nan 0.000 0.443 33 M N -0.900 118.731 119.600 0.050 0.000 2.254 33 M HA -0.016 4.464 4.480 -0.000 0.000 0.265 33 M C 1.952 178.323 176.300 0.119 0.000 1.066 33 M CA 1.142 56.489 55.300 0.078 0.000 1.123 33 M CB -0.464 32.149 32.600 0.023 0.000 1.388 33 M HN 0.375 nan 8.290 nan 0.000 0.425 34 I N -0.156 120.458 120.570 0.074 0.000 2.202 34 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 34 I C 2.643 178.797 176.117 0.060 0.000 1.091 34 I CA 1.116 62.443 61.300 0.045 0.000 1.368 34 I CB -0.395 37.639 38.000 0.057 0.000 1.058 34 I HN 0.238 nan 8.210 nan 0.000 0.410 35 R N 0.220 120.763 120.500 0.072 0.000 2.096 35 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 35 R C 2.345 178.687 176.300 0.070 0.000 1.139 35 R CA 1.879 58.014 56.100 0.058 0.000 0.952 35 R CB -1.152 29.182 30.300 0.057 0.000 0.854 35 R HN 0.314 nan 8.270 nan 0.000 0.436 36 F N 2.483 122.426 119.950 -0.011 0.000 2.095 36 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 36 F C 2.289 178.079 175.800 -0.017 0.000 1.104 36 F CA 1.672 59.663 58.000 -0.015 0.000 1.232 36 F CB -0.019 38.988 39.000 0.012 0.000 0.987 36 F HN -0.056 nan 8.300 nan 0.000 0.475 37 E N -0.312 119.920 120.200 0.054 0.000 2.107 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 37 E C 2.264 178.814 176.600 -0.083 0.000 0.982 37 E CA 1.636 58.021 56.400 -0.025 0.000 0.809 37 E CB -0.828 28.908 29.700 0.061 0.000 0.756 37 E HN 0.411 nan 8.360 nan 0.000 0.459 38 T N 1.448 115.967 114.554 -0.057 0.000 2.708 38 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 38 T C 1.999 176.652 174.700 -0.077 0.000 1.037 38 T CA 1.616 63.688 62.100 -0.047 0.000 1.146 38 T CB -0.220 68.633 68.868 -0.024 0.000 0.865 38 T HN 0.259 nan 8.240 nan 0.000 0.435 39 A N 1.034 123.782 122.820 -0.120 0.000 1.930 39 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 39 A C 2.237 179.686 177.584 -0.225 0.000 1.175 39 A CA 1.090 53.037 52.037 -0.150 0.000 0.627 39 A CB -0.711 18.203 19.000 -0.143 0.000 0.815 39 A HN 0.430 nan 8.150 nan 0.000 0.443 40 L N -0.658 120.351 121.223 -0.356 0.000 2.201 40 L HA 0.041 4.381 4.340 -0.000 0.000 0.212 40 L C 2.495 179.284 176.870 -0.135 0.000 1.105 40 L CA 1.812 56.414 54.840 -0.396 0.000 0.775 40 L CB -0.376 41.287 42.059 -0.659 0.000 0.913 40 L HN 0.300 nan 8.230 nan 0.000 0.440 41 A N -1.013 121.783 122.820 -0.040 0.000 1.929 41 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 41 A C 2.202 179.824 177.584 0.063 0.000 1.176 41 A CA 1.508 53.627 52.037 0.135 0.000 0.628 41 A CB -0.442 18.630 19.000 0.121 0.000 0.816 41 A HN 0.609 nan 8.150 nan 0.000 0.444 42 Q N -0.624 119.162 119.800 -0.023 0.000 2.119 42 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 42 Q C 2.366 178.310 176.000 -0.093 0.000 0.972 42 Q CA 1.190 56.965 55.803 -0.048 0.000 0.847 42 Q CB -0.327 28.381 28.738 -0.050 0.000 0.903 42 Q HN 0.674 nan 8.270 nan 0.000 0.433 43 A N 1.159 123.909 122.820 -0.117 0.000 1.898 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 43 A C 1.747 179.242 177.584 -0.148 0.000 1.181 43 A CA 1.403 53.363 52.037 -0.128 0.000 0.620 43 A CB -0.269 18.637 19.000 -0.157 0.000 0.819 43 A HN 0.296 nan 8.150 nan 0.000 0.442 44 E N -0.449 119.638 120.200 -0.189 0.000 2.216 44 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 44 E C 2.201 178.476 176.600 -0.542 0.000 0.988 44 E CA 0.606 56.826 56.400 -0.300 0.000 0.834 44 E CB -0.169 29.385 29.700 -0.244 0.000 0.772 44 E HN 0.614 nan 8.360 nan 0.000 0.479 45 A N 1.338 123.846 122.820 -0.521 0.000 1.898 45 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 45 A C 2.058 179.500 177.584 -0.237 0.000 1.181 45 A CA 1.517 53.293 52.037 -0.434 0.000 0.620 45 A CB -0.324 18.545 19.000 -0.218 0.000 0.819 45 A HN 0.127 nan 8.150 nan 0.000 0.442 46 E N 0.476 120.574 120.200 -0.169 0.000 2.160 46 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 46 E C 1.640 178.178 176.600 -0.104 0.000 0.991 46 E CA 1.488 57.821 56.400 -0.110 0.000 0.810 46 E CB -0.357 29.291 29.700 -0.087 0.000 0.742 46 E HN 0.484 nan 8.360 nan 0.000 0.466 47 A N -0.594 122.150 122.820 -0.127 0.000 2.251 47 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 47 A C 0.511 178.030 177.584 -0.107 0.000 1.187 47 A CA 0.611 52.590 52.037 -0.096 0.000 0.823 47 A CB -0.123 18.833 19.000 -0.073 0.000 0.846 47 A HN 0.096 nan 8.150 nan 0.000 0.486 48 S N -0.628 114.980 115.700 -0.155 0.000 3.766 48 S HA -0.119 4.351 4.470 -0.000 0.000 0.416 48 S C 0.638 175.146 174.600 -0.154 0.000 0.902 48 S CA 0.697 58.810 58.200 -0.145 0.000 1.283 48 S CB -1.640 61.513 63.200 -0.079 0.000 0.891 48 S HN 0.559 nan 8.310 nan 0.000 0.556 49 I N -0.886 119.510 120.570 -0.290 0.000 3.708 49 I HA 0.270 4.440 4.170 -0.000 0.000 0.302 49 I C 0.704 176.740 176.117 -0.134 0.000 1.255 49 I CA 1.040 62.211 61.300 -0.215 0.000 1.362 49 I CB -0.431 37.462 38.000 -0.179 0.000 1.100 49 I HN 0.574 nan 8.210 nan 0.000 0.434 50 F N -0.242 119.657 119.950 -0.085 0.000 2.711 50 F HA 0.818 5.345 4.527 -0.000 0.000 0.313 50 F C -0.117 175.648 175.800 -0.058 0.000 1.141 50 F CA -1.677 56.268 58.000 -0.091 0.000 0.941 50 F CB 0.428 39.354 39.000 -0.124 0.000 1.349 50 F HN -0.208 nan 8.300 nan 0.000 0.464 51 A N 0.089 123.009 122.820 0.166 0.000 2.272 51 A HA 0.323 4.643 4.320 -0.000 0.000 0.275 51 A C 0.643 178.284 177.584 0.095 0.000 1.096 51 A CA -0.135 51.945 52.037 0.072 0.000 0.822 51 A CB -0.065 18.965 19.000 0.049 0.000 1.088 51 A HN 0.897 nan 8.150 nan 0.000 0.495 52 D N -0.332 120.092 120.400 0.040 0.000 2.277 52 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 52 D C 0.797 177.126 176.300 0.047 0.000 0.962 52 D CA 1.377 55.398 54.000 0.035 0.000 0.865 52 D CB 0.027 40.830 40.800 0.005 0.000 0.939 52 D HN 0.737 nan 8.370 nan 0.000 0.510 53 D N 1.013 121.438 120.400 0.042 0.000 2.224 53 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 53 D C 1.591 177.913 176.300 0.038 0.000 0.965 53 D CA 0.802 54.821 54.000 0.031 0.000 0.852 53 D CB -0.534 40.277 40.800 0.018 0.000 0.947 53 D HN 0.218 nan 8.370 nan 0.000 0.494 54 E N 0.261 120.499 120.200 0.064 0.000 2.107 54 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 54 E C 2.153 178.797 176.600 0.073 0.000 0.982 54 E CA 0.855 57.281 56.400 0.043 0.000 0.809 54 E CB -0.011 29.712 29.700 0.038 0.000 0.756 54 E HN 0.400 nan 8.360 nan 0.000 0.459 55 A N 1.284 124.215 122.820 0.185 0.000 1.897 55 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 55 A C 2.021 179.654 177.584 0.083 0.000 1.181 55 A CA 1.297 53.454 52.037 0.200 0.000 0.620 55 A CB -0.233 18.879 19.000 0.188 0.000 0.821 55 A HN 0.045 nan 8.150 nan 0.000 0.443 56 E N 0.250 120.483 120.200 0.055 0.000 2.274 56 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 56 E C 1.915 178.526 176.600 0.018 0.000 0.996 56 E CA 1.063 57.480 56.400 0.028 0.000 0.840 56 E CB -0.399 29.313 29.700 0.021 0.000 0.772 56 E HN 0.480 nan 8.360 nan 0.000 0.491 57 A N 0.490 123.319 122.820 0.014 0.000 1.855 57 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 57 A C 2.279 179.859 177.584 -0.006 0.000 1.191 57 A CA 1.385 53.422 52.037 -0.000 0.000 0.613 57 A CB -0.652 18.340 19.000 -0.013 0.000 0.829 57 A HN 0.306 nan 8.150 nan 0.000 0.442 58 I N -0.358 120.204 120.570 -0.013 0.000 2.163 58 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 58 I C 2.376 178.488 176.117 -0.008 0.000 1.085 58 I CA 1.308 62.594 61.300 -0.022 0.000 1.347 58 I CB -0.553 37.433 38.000 -0.024 0.000 1.044 58 I HN 0.151 nan 8.210 nan 0.000 0.408 59 V N 0.890 120.808 119.914 0.006 0.000 2.261 59 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 59 V C 2.683 178.784 176.094 0.012 0.000 1.047 59 V CA 2.454 64.758 62.300 0.007 0.000 1.015 59 V CB -0.750 31.079 31.823 0.010 0.000 0.642 59 V HN 0.626 nan 8.190 nan 0.000 0.446 60 S N 0.384 116.092 115.700 0.014 0.000 2.461 60 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 60 S C 2.019 176.635 174.600 0.028 0.000 1.005 60 S CA 1.180 59.391 58.200 0.019 0.000 0.942 60 S CB -0.315 62.894 63.200 0.015 0.000 0.776 60 S HN 0.538 nan 8.310 nan 0.000 0.514 61 G N 1.898 110.712 108.800 0.025 0.000 2.402 61 G HA2 0.014 3.974 3.960 -0.000 0.000 0.216 61 G HA3 0.014 3.974 3.960 -0.000 0.000 0.216 61 G C 1.397 176.340 174.900 0.071 0.000 1.162 61 G CA 0.741 45.865 45.100 0.039 0.000 0.777 61 G HN 0.525 nan 8.290 nan 0.000 0.539 62 L N 1.073 122.323 121.223 0.045 0.000 2.478 62 L HA 0.040 4.380 4.340 -0.000 0.000 0.223 62 L C 2.877 179.811 176.870 0.107 0.000 1.140 62 L CA 0.210 55.089 54.840 0.066 0.000 0.842 62 L CB -0.064 41.978 42.059 -0.028 0.000 0.953 62 L HN 0.167 nan 8.230 nan 0.000 0.452 63 S N 0.645 116.389 115.700 0.073 0.000 2.382 63 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 63 S C 1.332 175.977 174.600 0.074 0.000 1.027 63 S CA 1.577 59.814 58.200 0.061 0.000 0.991 63 S CB -0.167 63.056 63.200 0.038 0.000 0.823 63 S HN 0.645 nan 8.310 nan 0.000 0.469 64 E N -0.012 120.240 120.200 0.087 0.000 2.789 64 E HA 0.237 4.587 4.350 -0.000 0.000 0.208 64 E C -0.178 176.478 176.600 0.093 0.000 0.988 64 E CA -0.595 55.846 56.400 0.068 0.000 1.092 64 E CB -0.205 29.517 29.700 0.036 0.000 1.066 64 E HN 0.396 nan 8.360 nan 0.000 0.465 65 F N 2.499 122.449 119.950 -0.000 0.000 2.484 65 F HA 0.463 4.990 4.527 -0.000 0.000 0.360 65 F C -0.275 175.524 175.800 -0.002 0.000 1.101 65 F CA -0.332 57.668 58.000 -0.001 0.000 1.251 65 F CB 0.790 39.791 39.000 0.001 0.000 1.132 65 F HN 0.096 nan 8.300 nan 0.000 0.570 66 A N 4.496 126.797 122.820 -0.865 0.000 2.515 66 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 66 A C -1.331 175.567 177.584 -1.143 0.000 1.094 66 A CA -0.445 51.106 52.037 -0.809 0.000 0.718 66 A CB 0.967 19.768 19.000 -0.332 0.000 1.307 66 A HN 1.265 nan 8.150 nan 0.000 0.408 67 A N 0.274 122.704 122.820 -0.650 0.000 2.282 67 A HA 0.631 4.950 4.320 -0.000 0.000 0.319 67 A C -0.631 176.843 177.584 -0.183 0.000 1.121 67 A CA -0.332 51.481 52.037 -0.373 0.000 0.836 67 A CB 0.568 19.552 19.000 -0.027 0.000 1.146 67 A HN 0.764 nan 8.150 nan 0.000 0.494 68 D N 1.745 122.093 120.400 -0.087 0.000 2.380 68 D HA 0.269 4.909 4.640 -0.000 0.000 0.230 68 D C 0.755 177.049 176.300 -0.010 0.000 1.154 68 D CA -0.362 53.612 54.000 -0.043 0.000 0.859 68 D CB 0.876 41.666 40.800 -0.016 0.000 1.045 68 D HN 0.362 nan 8.370 nan 0.000 0.495 69 M N 3.143 122.732 119.600 -0.017 0.000 2.175 69 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 69 M C 1.891 178.196 176.300 0.009 0.000 1.063 69 M CA 1.262 56.559 55.300 -0.005 0.000 1.119 69 M CB -0.506 32.086 32.600 -0.014 0.000 1.377 69 M HN 0.354 nan 8.290 nan 0.000 0.415 70 S N -0.239 115.466 115.700 0.008 0.000 2.353 70 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 70 S C 2.043 176.674 174.600 0.051 0.000 1.035 70 S CA 1.684 59.896 58.200 0.020 0.000 1.025 70 S CB -0.593 62.613 63.200 0.009 0.000 0.902 70 S HN 0.636 nan 8.310 nan 0.000 0.440 71 A N 1.292 124.144 122.820 0.053 0.000 1.902 71 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 71 A C 2.222 179.846 177.584 0.067 0.000 1.181 71 A CA 1.420 53.507 52.037 0.082 0.000 0.623 71 A CB -0.823 18.215 19.000 0.063 0.000 0.818 71 A HN 0.581 nan 8.150 nan 0.000 0.443 72 L N -1.150 120.099 121.223 0.043 0.000 2.079 72 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 72 L C 2.811 179.697 176.870 0.026 0.000 1.081 72 L CA 1.739 56.595 54.840 0.026 0.000 0.752 72 L CB -0.458 41.614 42.059 0.021 0.000 0.896 72 L HN 0.443 nan 8.230 nan 0.000 0.433 73 R N -0.801 119.725 120.500 0.043 0.000 2.073 73 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 73 R C 2.460 178.817 176.300 0.095 0.000 1.134 73 R CA 1.651 57.781 56.100 0.051 0.000 0.952 73 R CB -0.360 29.967 30.300 0.044 0.000 0.850 73 R HN 0.482 nan 8.270 nan 0.000 0.433 74 H N -0.933 118.138 119.070 0.003 0.000 2.389 74 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 74 H C 1.755 177.089 175.328 0.010 0.000 1.081 74 H CA 1.145 57.196 56.048 0.006 0.000 1.345 74 H CB -0.031 29.734 29.762 0.005 0.000 1.393 74 H HN 0.397 nan 8.280 nan 0.000 0.520 75 G N 0.786 109.538 108.800 -0.080 0.000 2.476 75 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 75 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 75 G C 1.774 176.641 174.900 -0.055 0.000 1.164 75 G CA 1.558 46.592 45.100 -0.110 0.000 0.768 75 G HN 0.477 nan 8.290 nan 0.000 0.560 76 V N -0.798 119.110 119.914 -0.010 0.000 3.041 76 V HA 0.395 4.515 4.120 -0.000 0.000 0.260 76 V C 2.706 178.818 176.094 0.029 0.000 1.105 76 V CA 1.563 63.870 62.300 0.012 0.000 1.125 76 V CB -0.299 31.533 31.823 0.016 0.000 0.730 76 V HN 0.419 nan 8.190 nan 0.000 0.479 77 A N 1.000 123.844 122.820 0.041 0.000 1.873 77 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 77 A C 2.267 179.877 177.584 0.044 0.000 1.186 77 A CA 1.990 54.068 52.037 0.067 0.000 0.616 77 A CB -0.466 18.617 19.000 0.139 0.000 0.823 77 A HN 0.612 nan 8.150 nan 0.000 0.442 78 K N -0.173 120.226 120.400 -0.002 0.000 1.967 78 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 78 K C 1.596 178.194 176.600 -0.003 0.000 1.044 78 K CA 1.540 57.815 56.287 -0.019 0.000 0.942 78 K CB -0.376 32.070 32.500 -0.091 0.000 0.726 78 K HN 0.448 nan 8.250 nan 0.000 0.440 79 D N -0.931 119.463 120.400 -0.010 0.000 2.149 79 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 79 D C 1.232 177.557 176.300 0.042 0.000 0.972 79 D CA 1.415 55.423 54.000 0.013 0.000 0.835 79 D CB 0.219 41.024 40.800 0.008 0.000 0.966 79 D HN 0.548 nan 8.370 nan 0.000 0.476 80 G N 0.267 109.097 108.800 0.049 0.000 2.141 80 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 80 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 80 G C 0.043 175.021 174.900 0.130 0.000 0.982 80 G CA 0.240 45.388 45.100 0.081 0.000 0.662 80 G HN 0.346 nan 8.290 nan 0.000 0.527 81 V N -0.238 119.735 119.914 0.098 0.000 3.048 81 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 81 V C 1.549 177.657 176.094 0.023 0.000 1.214 81 V CA -0.135 62.228 62.300 0.104 0.000 0.984 81 V CB 2.015 33.943 31.823 0.175 0.000 1.054 81 V HN 0.581 nan 8.190 nan 0.000 0.430 82 V N 2.820 122.715 119.914 -0.031 0.000 2.261 82 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 82 V C 2.349 178.422 176.094 -0.034 0.000 1.047 82 V CA 2.239 64.515 62.300 -0.041 0.000 1.015 82 V CB -1.090 30.694 31.823 -0.065 0.000 0.642 82 V HN 0.955 nan 8.190 nan 0.000 0.446 83 V N 1.715 121.609 119.914 -0.034 0.000 2.380 83 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 83 V C 0.506 176.531 176.094 -0.115 0.000 1.063 83 V CA 2.845 65.097 62.300 -0.080 0.000 1.055 83 V CB -1.730 30.041 31.823 -0.088 0.000 0.657 83 V HN 0.491 nan 8.190 nan 0.000 0.455 84 P HA -0.190 nan 4.420 nan 0.000 0.215 84 P C 1.692 178.956 177.300 -0.060 0.000 1.157 84 P CA 2.227 65.291 63.100 -0.061 0.000 0.874 84 P CB -0.058 31.628 31.700 -0.023 0.000 0.790 85 E N -0.565 119.606 120.200 -0.048 0.000 2.072 85 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 85 E C 1.817 178.407 176.600 -0.017 0.000 0.985 85 E CA 0.788 57.168 56.400 -0.033 0.000 0.801 85 E CB -1.266 28.415 29.700 -0.032 0.000 0.750 85 E HN -0.024 nan 8.360 nan 0.000 0.452 86 L N 0.283 121.489 121.223 -0.029 0.000 2.042 86 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 86 L C 2.022 178.842 176.870 -0.083 0.000 1.076 86 L CA 1.552 56.380 54.840 -0.020 0.000 0.749 86 L CB -0.544 41.491 42.059 -0.039 0.000 0.893 86 L HN 0.235 nan 8.230 nan 0.000 0.432 87 I N -0.474 120.014 120.570 -0.136 0.000 2.252 87 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 87 I C 2.671 178.735 176.117 -0.090 0.000 1.102 87 I CA 1.227 62.429 61.300 -0.162 0.000 1.385 87 I CB -1.350 36.495 38.000 -0.258 0.000 1.064 87 I HN 0.421 nan 8.210 nan 0.000 0.414 88 R N 0.931 121.400 120.500 -0.052 0.000 2.083 88 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 88 R C 2.190 178.502 176.300 0.019 0.000 1.137 88 R CA 1.744 57.835 56.100 -0.014 0.000 0.951 88 R CB -0.090 30.206 30.300 -0.007 0.000 0.851 88 R HN 0.487 nan 8.270 nan 0.000 0.434 89 Q N -0.474 119.360 119.800 0.058 0.000 2.167 89 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 89 Q C 2.207 178.320 176.000 0.188 0.000 0.970 89 Q CA 1.509 57.420 55.803 0.180 0.000 0.855 89 Q CB -0.001 28.922 28.738 0.309 0.000 0.911 89 Q HN 0.408 nan 8.270 nan 0.000 0.438 90 M N -0.061 119.471 119.600 -0.114 0.000 2.132 90 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 90 M C 2.120 178.339 176.300 -0.136 0.000 1.065 90 M CA 1.505 56.578 55.300 -0.378 0.000 1.122 90 M CB -0.127 32.197 32.600 -0.460 0.000 1.365 90 M HN 0.107 nan 8.290 nan 0.000 0.411 91 R N 0.113 120.570 120.500 -0.070 0.000 2.083 91 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 91 R C 2.075 178.373 176.300 -0.003 0.000 1.137 91 R CA 1.594 57.673 56.100 -0.036 0.000 0.951 91 R CB -0.600 29.686 30.300 -0.023 0.000 0.851 91 R HN 0.354 nan 8.270 nan 0.000 0.434 92 A N 0.559 123.396 122.820 0.028 0.000 2.248 92 A HA 0.071 4.391 4.320 -0.000 0.000 0.210 92 A C 1.819 179.445 177.584 0.070 0.000 1.174 92 A CA 1.222 53.286 52.037 0.046 0.000 0.750 92 A CB -0.180 18.853 19.000 0.055 0.000 0.780 92 A HN 0.389 nan 8.150 nan 0.000 0.478 93 A N -0.969 121.906 122.820 0.092 0.000 2.348 93 A HA 0.506 4.826 4.320 -0.000 0.000 0.224 93 A C 0.402 178.022 177.584 0.060 0.000 1.227 93 A CA 0.148 52.258 52.037 0.122 0.000 0.885 93 A CB 0.185 19.352 19.000 0.278 0.000 0.933 93 A HN 0.219 nan 8.150 nan 0.000 0.506 94 V N 0.754 120.681 119.914 0.021 0.000 2.513 94 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 94 V C 0.549 176.639 176.094 -0.007 0.000 1.035 94 V CA -0.781 61.517 62.300 -0.003 0.000 0.889 94 V CB 1.241 33.045 31.823 -0.032 0.000 0.988 94 V HN 0.415 nan 8.190 nan 0.000 0.440 95 A N 3.714 126.530 122.820 -0.007 0.000 2.440 95 A HA 0.704 5.024 4.320 -0.000 0.000 0.251 95 A C 1.070 178.640 177.584 -0.022 0.000 1.089 95 A CA 0.742 52.773 52.037 -0.010 0.000 0.779 95 A CB -0.260 18.737 19.000 -0.005 0.000 1.022 95 A HN 2.125 nan 8.150 nan 0.000 0.492 96 G N 1.225 110.013 108.800 -0.020 0.000 2.528 96 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.262 96 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.262 96 G C 0.870 175.746 174.900 -0.040 0.000 1.200 96 G CA 0.702 45.787 45.100 -0.026 0.000 0.951 96 G HN 1.619 nan 8.290 nan 0.000 0.566 97 Q N 0.479 120.249 119.800 -0.049 0.000 2.432 97 Q HA 0.386 4.726 4.340 -0.000 0.000 0.205 97 Q C 2.408 178.343 176.000 -0.109 0.000 0.945 97 Q CA 1.728 57.491 55.803 -0.067 0.000 0.924 97 Q CB -0.071 28.631 28.738 -0.061 0.000 1.016 97 Q HN 1.461 nan 8.270 nan 0.000 0.503 98 A N 0.980 123.735 122.820 -0.108 0.000 2.168 98 A HA 0.201 4.521 4.320 -0.000 0.000 0.215 98 A C 2.184 179.667 177.584 -0.169 0.000 1.152 98 A CA 1.014 52.954 52.037 -0.161 0.000 0.716 98 A CB -0.403 18.531 19.000 -0.110 0.000 0.794 98 A HN 0.534 nan 8.150 nan 0.000 0.465 99 A N -0.316 122.437 122.820 -0.112 0.000 2.067 99 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 99 A C 1.590 179.119 177.584 -0.093 0.000 1.156 99 A CA 1.289 53.272 52.037 -0.089 0.000 0.683 99 A CB -0.268 18.701 19.000 -0.052 0.000 0.808 99 A HN 0.396 nan 8.150 nan 0.000 0.455 100 D N -0.044 120.290 120.400 -0.111 0.000 2.310 100 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 100 D C 1.294 177.521 176.300 -0.122 0.000 0.965 100 D CA 0.820 54.765 54.000 -0.091 0.000 0.879 100 D CB 0.090 40.833 40.800 -0.094 0.000 0.921 100 D HN 0.330 nan 8.370 nan 0.000 0.510 101 K N 0.545 120.793 120.400 -0.253 0.000 2.353 101 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 101 K C 0.795 177.270 176.600 -0.209 0.000 1.031 101 K CA -0.078 55.962 56.287 -0.412 0.000 1.079 101 K CB 1.032 32.887 32.500 -1.075 0.000 0.857 101 K HN 0.080 nan 8.250 nan 0.000 0.535 102 V N 0.620 120.476 119.914 -0.097 0.000 2.715 102 V HA 0.068 4.187 4.120 -0.000 0.000 0.299 102 V C 0.490 176.698 176.094 0.190 0.000 1.054 102 V CA 0.242 62.556 62.300 0.023 0.000 1.077 102 V CB 0.342 32.157 31.823 -0.014 0.000 0.972 102 V HN 0.746 nan 8.190 nan 0.000 0.484 103 H N 2.177 121.308 119.070 0.102 0.000 3.109 103 H HA -0.232 4.324 4.556 -0.000 0.000 0.245 103 H C -0.420 175.041 175.328 0.221 0.000 1.187 103 H CA 0.886 57.031 56.048 0.161 0.000 1.136 103 H CB -2.030 27.806 29.762 0.123 0.000 1.243 103 H HN 0.895 nan 8.280 nan 0.000 0.328 104 F N 0.729 120.716 119.950 0.062 0.000 2.506 104 F HA 0.367 4.894 4.527 -0.000 0.000 0.371 104 F C 1.649 177.498 175.800 0.082 0.000 1.078 104 F CA 1.620 59.662 58.000 0.070 0.000 1.195 104 F CB 0.152 39.237 39.000 0.141 0.000 1.099 104 F HN 0.405 nan 8.300 nan 0.000 0.548 105 G N 3.597 112.029 108.800 -0.614 0.000 2.253 105 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 105 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 105 G C 0.120 174.914 174.900 -0.177 0.000 0.998 105 G CA -0.028 44.781 45.100 -0.485 0.000 0.621 105 G HN 1.237 nan 8.290 nan 0.000 0.524 106 A N -0.309 122.450 122.820 -0.101 0.000 2.293 106 A HA 0.839 5.159 4.320 -0.000 0.000 0.302 106 A C 0.362 177.791 177.584 -0.259 0.000 1.119 106 A CA 1.014 53.056 52.037 0.008 0.000 0.823 106 A CB 1.259 20.398 19.000 0.231 0.000 1.097 106 A HN 0.997 nan 8.150 nan 0.000 0.491 107 T N -0.286 114.253 114.554 -0.025 0.000 2.949 107 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 107 T C 1.545 176.347 174.700 0.170 0.000 1.034 107 T CA 0.184 62.311 62.100 0.046 0.000 1.018 107 T CB 1.166 70.002 68.868 -0.054 0.000 1.135 107 T HN 0.582 nan 8.240 nan 0.000 0.532 108 S N 0.820 116.631 115.700 0.183 0.000 2.380 108 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 108 S C 1.909 176.599 174.600 0.150 0.000 1.043 108 S CA 1.793 60.099 58.200 0.177 0.000 1.038 108 S CB -0.348 62.957 63.200 0.175 0.000 0.872 108 S HN 0.759 nan 8.310 nan 0.000 0.456 109 Q N 0.498 120.308 119.800 0.017 0.000 2.224 109 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 109 Q C 1.160 177.117 176.000 -0.072 0.000 0.970 109 Q CA 1.239 56.998 55.803 -0.073 0.000 0.865 109 Q CB -0.050 28.262 28.738 -0.710 0.000 0.922 109 Q HN 0.429 nan 8.270 nan 0.000 0.445 110 D N -0.017 120.344 120.400 -0.064 0.000 2.104 110 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 110 D C 1.860 177.882 176.300 -0.463 0.000 0.994 110 D CA 1.537 55.485 54.000 -0.087 0.000 0.830 110 D CB -0.322 40.584 40.800 0.177 0.000 0.959 110 D HN 0.276 nan 8.370 nan 0.000 0.452 111 V N 0.302 119.913 119.914 -0.505 0.000 2.591 111 V HA -0.097 4.023 4.120 -0.000 0.000 0.249 111 V C 2.156 178.066 176.094 -0.307 0.000 1.053 111 V CA 0.798 62.639 62.300 -0.764 0.000 1.068 111 V CB -0.283 31.311 31.823 -0.381 0.000 0.689 111 V HN 0.075 nan 8.190 nan 0.000 0.462 112 I N 0.675 121.200 120.570 -0.075 0.000 2.163 112 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 112 I C 2.315 178.490 176.117 0.096 0.000 1.081 112 I CA 2.089 63.412 61.300 0.039 0.000 1.353 112 I CB -0.514 37.615 38.000 0.214 0.000 1.054 112 I HN 0.292 nan 8.210 nan 0.000 0.407 113 D N 0.056 120.549 120.400 0.154 0.000 2.224 113 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 113 D C 2.202 178.615 176.300 0.190 0.000 0.965 113 D CA 1.181 55.301 54.000 0.201 0.000 0.852 113 D CB -0.211 40.579 40.800 -0.017 0.000 0.947 113 D HN 0.263 nan 8.370 nan 0.000 0.494 114 T N -0.286 114.295 114.554 0.046 0.000 2.857 114 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 114 T C 1.996 176.741 174.700 0.075 0.000 1.048 114 T CA 1.318 63.471 62.100 0.088 0.000 1.139 114 T CB -0.154 68.715 68.868 0.002 0.000 0.874 114 T HN 0.051 nan 8.240 nan 0.000 0.455 115 S N 0.851 116.553 115.700 0.004 0.000 2.382 115 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 115 S C 1.994 176.601 174.600 0.012 0.000 1.027 115 S CA 0.911 59.111 58.200 0.001 0.000 0.991 115 S CB -0.392 62.786 63.200 -0.037 0.000 0.823 115 S HN 0.349 nan 8.310 nan 0.000 0.469 116 L N 1.206 122.471 121.223 0.070 0.000 2.044 116 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 116 L C 2.309 179.247 176.870 0.114 0.000 1.075 116 L CA 1.814 56.719 54.840 0.107 0.000 0.747 116 L CB -0.659 41.528 42.059 0.213 0.000 0.903 116 L HN 0.250 nan 8.230 nan 0.000 0.435 117 M N -0.688 119.029 119.600 0.195 0.000 2.108 117 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 117 M C 2.404 178.710 176.300 0.010 0.000 1.066 117 M CA 1.762 57.183 55.300 0.202 0.000 1.107 117 M CB -1.275 31.519 32.600 0.324 0.000 1.356 117 M HN 0.325 nan 8.290 nan 0.000 0.406 118 L N -0.746 120.479 121.223 0.002 0.000 2.013 118 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 118 L C 2.653 179.416 176.870 -0.178 0.000 1.073 118 L CA 1.612 56.406 54.840 -0.078 0.000 0.753 118 L CB -0.472 41.572 42.059 -0.025 0.000 0.890 118 L HN 0.314 nan 8.230 nan 0.000 0.432 119 R N -0.716 119.683 120.500 -0.168 0.000 2.119 119 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 119 R C 2.263 178.389 176.300 -0.290 0.000 1.088 119 R CA 0.696 56.645 56.100 -0.251 0.000 0.984 119 R CB -0.166 29.949 30.300 -0.309 0.000 0.884 119 R HN 0.286 nan 8.270 nan 0.000 0.447 120 L N 1.034 122.128 121.223 -0.214 0.000 2.046 120 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 120 L C 2.629 179.208 176.870 -0.485 0.000 1.077 120 L CA 1.390 56.136 54.840 -0.157 0.000 0.747 120 L CB -0.426 41.634 42.059 0.002 0.000 0.896 120 L HN 0.184 nan 8.230 nan 0.000 0.432 121 K N 0.344 120.152 120.400 -0.987 0.000 2.147 121 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 121 K C 2.062 178.344 176.600 -0.529 0.000 1.049 121 K CA 1.454 56.915 56.287 -1.376 0.000 0.936 121 K CB -0.004 31.804 32.500 -1.153 0.000 0.722 121 K HN 0.281 nan 8.250 nan 0.000 0.446 122 M N -0.286 119.114 119.600 -0.334 0.000 2.288 122 M HA -0.025 4.455 4.480 -0.000 0.000 0.266 122 M C 2.199 178.437 176.300 -0.104 0.000 1.072 122 M CA 1.166 56.358 55.300 -0.180 0.000 1.132 122 M CB 0.048 32.554 32.600 -0.158 0.000 1.386 122 M HN 0.188 nan 8.290 nan 0.000 0.432 123 A N 0.344 123.109 122.820 -0.092 0.000 1.968 123 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 123 A C 2.338 180.000 177.584 0.129 0.000 1.169 123 A CA 1.508 53.569 52.037 0.040 0.000 0.638 123 A CB -0.646 18.428 19.000 0.123 0.000 0.812 123 A HN 0.444 nan 8.150 nan 0.000 0.446 124 A N -0.266 122.639 122.820 0.142 0.000 1.968 124 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 124 A C 1.849 179.538 177.584 0.175 0.000 1.169 124 A CA 1.583 53.787 52.037 0.279 0.000 0.638 124 A CB -0.379 18.914 19.000 0.488 0.000 0.812 124 A HN 0.549 nan 8.150 nan 0.000 0.446 125 E N -0.360 119.885 120.200 0.074 0.000 2.153 125 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 125 E C 1.696 178.332 176.600 0.061 0.000 0.988 125 E CA 1.049 57.484 56.400 0.059 0.000 0.811 125 E CB -0.163 29.542 29.700 0.009 0.000 0.746 125 E HN 0.706 nan 8.360 nan 0.000 0.466 126 I N 0.064 120.668 120.570 0.057 0.000 2.333 126 I HA -0.183 3.986 4.170 -0.000 0.000 0.246 126 I C 1.987 178.148 176.117 0.073 0.000 1.106 126 I CA 0.628 61.960 61.300 0.052 0.000 1.411 126 I CB 0.008 38.032 38.000 0.039 0.000 1.082 126 I HN 0.124 nan 8.210 nan 0.000 0.420 127 I N 0.743 121.375 120.570 0.103 0.000 2.202 127 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 127 I C 2.798 178.978 176.117 0.105 0.000 1.091 127 I CA 1.315 62.678 61.300 0.105 0.000 1.368 127 I CB -0.432 37.643 38.000 0.125 0.000 1.058 127 I HN 0.156 nan 8.210 nan 0.000 0.410 128 A N 0.427 123.322 122.820 0.124 0.000 1.908 128 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 128 A C 2.373 180.016 177.584 0.098 0.000 1.181 128 A CA 2.547 54.656 52.037 0.119 0.000 0.627 128 A CB -1.135 17.947 19.000 0.136 0.000 0.818 128 A HN 0.402 nan 8.150 nan 0.000 0.445 129 T N -0.361 114.245 114.554 0.086 0.000 2.674 129 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 129 T C 2.074 176.827 174.700 0.090 0.000 1.039 129 T CA 1.643 63.789 62.100 0.077 0.000 1.150 129 T CB -0.254 68.646 68.868 0.053 0.000 0.864 129 T HN 0.521 nan 8.240 nan 0.000 0.427 130 R N 0.129 120.676 120.500 0.077 0.000 2.096 130 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 130 R C 2.326 178.691 176.300 0.110 0.000 1.127 130 R CA 0.797 56.947 56.100 0.085 0.000 0.968 130 R CB -0.556 29.781 30.300 0.063 0.000 0.861 130 R HN 0.185 nan 8.270 nan 0.000 0.440 131 L N 0.290 121.570 121.223 0.095 0.000 1.955 131 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 131 L C 2.311 179.233 176.870 0.087 0.000 1.072 131 L CA 2.306 57.199 54.840 0.089 0.000 0.755 131 L CB -1.387 40.728 42.059 0.095 0.000 0.888 131 L HN 0.258 nan 8.230 nan 0.000 0.432 132 G N -1.790 107.065 108.800 0.091 0.000 2.505 132 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.220 132 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.220 132 G C 1.726 176.679 174.900 0.088 0.000 1.145 132 G CA 1.166 46.315 45.100 0.081 0.000 0.761 132 G HN 0.635 nan 8.290 nan 0.000 0.571 133 H N -0.045 119.041 119.070 0.027 0.000 2.428 133 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 133 H C 2.446 177.783 175.328 0.015 0.000 1.062 133 H CA 1.267 57.328 56.048 0.022 0.000 1.350 133 H CB 0.062 29.838 29.762 0.024 0.000 1.403 133 H HN 0.308 nan 8.280 nan 0.000 0.533 134 L N 0.852 122.130 121.223 0.092 0.000 2.156 134 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 134 L C 2.217 179.060 176.870 -0.045 0.000 1.095 134 L CA 1.019 55.874 54.840 0.025 0.000 0.770 134 L CB -0.546 41.538 42.059 0.043 0.000 0.914 134 L HN 0.195 nan 8.230 nan 0.000 0.439 135 I N -0.115 120.439 120.570 -0.027 0.000 2.286 135 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 135 I C 1.731 177.819 176.117 -0.048 0.000 1.115 135 I CA 1.265 62.547 61.300 -0.030 0.000 1.392 135 I CB -0.488 37.509 38.000 -0.005 0.000 1.065 135 I HN 0.317 nan 8.210 nan 0.000 0.418 136 D N 0.140 120.490 120.400 -0.082 0.000 2.194 136 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 136 D C 2.160 178.391 176.300 -0.115 0.000 0.964 136 D CA 1.308 55.247 54.000 -0.101 0.000 0.846 136 D CB -0.188 40.532 40.800 -0.133 0.000 0.962 136 D HN 0.309 nan 8.370 nan 0.000 0.490 137 T N 1.524 115.987 114.554 -0.152 0.000 2.737 137 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 137 T C 1.963 176.642 174.700 -0.035 0.000 1.038 137 T CA 0.391 62.433 62.100 -0.097 0.000 1.144 137 T CB -0.147 68.673 68.868 -0.081 0.000 0.866 137 T HN -0.005 nan 8.240 nan 0.000 0.434 138 L N 1.418 122.616 121.223 -0.041 0.000 2.131 138 L HA 0.102 4.441 4.340 -0.000 0.000 0.210 138 L C 2.734 179.621 176.870 0.029 0.000 1.092 138 L CA 1.434 56.270 54.840 -0.007 0.000 0.759 138 L CB -1.475 40.546 42.059 -0.063 0.000 0.903 138 L HN 0.381 nan 8.230 nan 0.000 0.435 139 G N -1.220 107.579 108.800 -0.001 0.000 2.402 139 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 139 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 139 G C 1.281 176.188 174.900 0.012 0.000 1.162 139 G CA 0.665 45.767 45.100 0.003 0.000 0.777 139 G HN 0.321 nan 8.290 nan 0.000 0.539 140 D N 0.406 120.808 120.400 0.003 0.000 2.178 140 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 140 D C 2.548 178.871 176.300 0.039 0.000 0.974 140 D CA 0.337 54.345 54.000 0.013 0.000 0.841 140 D CB -0.129 40.670 40.800 -0.001 0.000 0.953 140 D HN 0.286 nan 8.370 nan 0.000 0.478 141 L N 0.183 121.440 121.223 0.056 0.000 2.291 141 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 141 L C 2.328 179.253 176.870 0.091 0.000 1.120 141 L CA 0.623 55.516 54.840 0.088 0.000 0.799 141 L CB -0.267 41.870 42.059 0.131 0.000 0.925 141 L HN -0.016 nan 8.230 nan 0.000 0.446 142 A N 0.208 123.072 122.820 0.074 0.000 1.898 142 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 142 A C 2.339 179.958 177.584 0.058 0.000 1.183 142 A CA 1.487 53.556 52.037 0.053 0.000 0.622 142 A CB -0.430 18.586 19.000 0.027 0.000 0.824 142 A HN 0.456 nan 8.150 nan 0.000 0.444 143 S N -1.032 114.699 115.700 0.051 0.000 2.603 143 S HA 0.071 4.541 4.470 -0.000 0.000 0.220 143 S C 1.592 176.235 174.600 0.072 0.000 0.967 143 S CA 0.596 58.829 58.200 0.054 0.000 0.920 143 S CB -0.051 63.167 63.200 0.030 0.000 0.773 143 S HN 0.616 nan 8.310 nan 0.000 0.529 144 R N 0.624 121.174 120.500 0.084 0.000 2.167 144 R HA 0.164 4.504 4.340 -0.000 0.000 0.201 144 R C 0.280 176.673 176.300 0.155 0.000 1.024 144 R CA 0.890 57.050 56.100 0.101 0.000 1.053 144 R CB 0.317 30.661 30.300 0.074 0.000 0.987 144 R HN 0.226 nan 8.270 nan 0.000 0.493 145 D N -1.217 119.246 120.400 0.104 0.000 2.520 145 D HA 0.148 4.788 4.640 -0.000 0.000 0.223 145 D C 1.131 177.378 176.300 -0.088 0.000 1.186 145 D CA 0.224 54.220 54.000 -0.006 0.000 0.821 145 D CB 1.013 41.811 40.800 -0.003 0.000 1.072 145 D HN 0.361 nan 8.370 nan 0.000 0.518 146 G N 0.524 109.345 108.800 0.035 0.000 2.535 146 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 146 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 146 G C 1.226 176.132 174.900 0.010 0.000 1.122 146 G CA 1.067 46.172 45.100 0.010 0.000 0.769 146 G HN 0.459 nan 8.290 nan 0.000 0.549 147 H N -1.090 117.979 119.070 -0.001 0.000 2.544 147 H HA 0.377 4.933 4.556 -0.000 0.000 0.269 147 H C 0.903 176.231 175.328 -0.000 0.000 0.970 147 H CA -0.115 55.931 56.048 -0.003 0.000 1.219 147 H CB 0.180 29.942 29.762 -0.001 0.000 1.421 147 H HN 0.089 nan 8.280 nan 0.000 0.555 148 K N 2.817 122.900 120.400 -0.529 0.000 2.270 148 K HA 0.175 4.495 4.320 -0.000 0.000 0.276 148 K C -2.477 174.042 176.600 -0.135 0.000 1.023 148 K CA -1.914 54.169 56.287 -0.340 0.000 0.955 148 K CB 0.648 32.936 32.500 -0.353 0.000 0.975 148 K HN 0.224 nan 8.250 nan 0.000 0.471 149 P HA 0.206 nan 4.420 nan 0.000 0.284 149 P C -0.759 176.524 177.300 -0.028 0.000 1.253 149 P CA -0.199 62.876 63.100 -0.042 0.000 0.800 149 P CB 0.852 32.536 31.700 -0.025 0.000 0.961 150 L N 1.573 122.783 121.223 -0.022 0.000 2.322 150 L HA 0.443 4.782 4.340 -0.000 0.000 0.269 150 L C 0.635 177.498 176.870 -0.010 0.000 1.012 150 L CA -0.719 54.124 54.840 0.005 0.000 0.815 150 L CB 1.816 43.886 42.059 0.018 0.000 1.295 150 L HN 0.238 nan 8.230 nan 0.000 0.438 151 T N 1.047 115.604 114.554 0.005 0.000 2.749 151 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 151 T C 0.405 175.022 174.700 -0.138 0.000 0.936 151 T CA -0.422 61.613 62.100 -0.108 0.000 1.060 151 T CB 1.098 69.869 68.868 -0.161 0.000 0.904 151 T HN 0.713 nan 8.240 nan 0.000 0.500 152 G N 2.139 110.829 108.800 -0.182 0.000 2.441 152 G HA2 0.397 4.357 3.960 -0.000 0.000 0.243 152 G HA3 0.397 4.357 3.960 -0.000 0.000 0.243 152 G C -1.223 173.509 174.900 -0.282 0.000 1.281 152 G CA -0.187 44.838 45.100 -0.124 0.000 0.854 152 G HN 0.685 nan 8.290 nan 0.000 0.560 153 Y N 0.227 120.533 120.300 0.009 0.000 2.329 153 Y HA 0.473 5.023 4.550 -0.000 0.000 0.328 153 Y C 0.547 176.455 175.900 0.014 0.000 0.992 153 Y CA -0.730 57.378 58.100 0.013 0.000 1.151 153 Y CB 2.498 40.970 38.460 0.020 0.000 1.150 153 Y HN 0.721 nan 8.280 nan 0.000 0.450 154 T N 0.009 114.639 114.554 0.126 0.000 2.841 154 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 154 T C -0.007 174.743 174.700 0.082 0.000 1.000 154 T CA -0.940 61.210 62.100 0.084 0.000 0.977 154 T CB 1.655 70.546 68.868 0.039 0.000 0.979 154 T HN 0.644 nan 8.240 nan 0.000 0.446 155 R N 3.036 123.577 120.500 0.070 0.000 3.531 155 R HA -0.161 4.179 4.340 -0.000 0.000 0.280 155 R C 0.698 177.036 176.300 0.063 0.000 1.130 155 R CA 0.972 57.105 56.100 0.054 0.000 0.757 155 R CB -2.251 28.072 30.300 0.039 0.000 1.218 155 R HN 0.887 nan 8.270 nan 0.000 0.454 156 M N -2.271 117.379 119.600 0.083 0.000 2.818 156 M HA -0.291 4.189 4.480 -0.000 0.000 0.194 156 M C -0.627 175.755 176.300 0.137 0.000 0.586 156 M CA 1.550 56.903 55.300 0.089 0.000 0.664 156 M CB -1.457 31.169 32.600 0.044 0.000 2.418 156 M HN 0.439 nan 8.290 nan 0.000 0.517 157 Q N -0.676 119.224 119.800 0.166 0.000 2.413 157 Q HA 0.776 5.116 4.340 -0.000 0.000 0.276 157 Q C -0.026 176.058 176.000 0.139 0.000 1.099 157 Q CA -0.216 55.678 55.803 0.152 0.000 0.814 157 Q CB 2.073 30.852 28.738 0.068 0.000 1.379 157 Q HN 0.376 nan 8.270 nan 0.000 0.436 158 A N 0.800 123.633 122.820 0.022 0.000 2.511 158 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 158 A C -0.147 177.318 177.584 -0.198 0.000 1.069 158 A CA 0.718 52.577 52.037 -0.297 0.000 0.763 158 A CB 0.089 18.944 19.000 -0.242 0.000 1.001 158 A HN 0.765 nan 8.150 nan 0.000 0.498 159 A N 2.058 124.721 122.820 -0.262 0.000 3.120 159 A HA 0.807 5.127 4.320 -0.000 0.000 0.213 159 A C 0.428 177.926 177.584 -0.143 0.000 1.202 159 A CA -0.324 51.627 52.037 -0.144 0.000 0.876 159 A CB -0.067 18.875 19.000 -0.097 0.000 1.456 159 A HN 1.281 nan 8.150 nan 0.000 0.530 160 I N -1.074 119.439 120.570 -0.096 0.000 2.945 160 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 160 I C 0.733 176.799 176.117 -0.085 0.000 1.093 160 I CA -0.410 60.843 61.300 -0.078 0.000 1.336 160 I CB 0.114 38.083 38.000 -0.052 0.000 1.435 160 I HN 0.594 nan 8.210 nan 0.000 0.593 161 G N 3.200 111.959 108.800 -0.068 0.000 2.380 161 G HA2 0.437 4.396 3.960 -0.000 0.000 0.242 161 G HA3 0.437 4.396 3.960 -0.000 0.000 0.242 161 G C -0.213 174.657 174.900 -0.049 0.000 1.298 161 G CA -0.535 44.529 45.100 -0.060 0.000 0.878 161 G HN 0.815 nan 8.290 nan 0.000 0.542 162 I N -0.655 119.887 120.570 -0.047 0.000 3.730 162 I HA 0.888 5.058 4.170 -0.000 0.000 0.273 162 I C 0.373 176.466 176.117 -0.039 0.000 1.166 162 I CA -1.101 60.174 61.300 -0.042 0.000 1.156 162 I CB 1.921 39.893 38.000 -0.046 0.000 1.385 162 I HN 0.550 nan 8.210 nan 0.000 0.486 163 T N -1.946 112.580 114.554 -0.046 0.000 2.910 163 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 163 T C 0.693 175.352 174.700 -0.068 0.000 1.050 163 T CA -0.629 61.441 62.100 -0.049 0.000 1.011 163 T CB 1.666 70.513 68.868 -0.035 0.000 1.195 163 T HN 0.358 nan 8.240 nan 0.000 0.540 164 V N 1.154 121.025 119.914 -0.073 0.000 2.358 164 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 164 V C 3.128 179.145 176.094 -0.128 0.000 1.047 164 V CA 2.365 64.615 62.300 -0.084 0.000 1.035 164 V CB -1.471 30.318 31.823 -0.057 0.000 0.658 164 V HN 1.053 nan 8.190 nan 0.000 0.452 165 A N -0.321 122.445 122.820 -0.091 0.000 1.972 165 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 165 A C 1.980 179.481 177.584 -0.138 0.000 1.169 165 A CA 1.855 53.834 52.037 -0.096 0.000 0.635 165 A CB -0.524 18.449 19.000 -0.045 0.000 0.810 165 A HN 0.560 nan 8.150 nan 0.000 0.446 166 D N -0.394 119.931 120.400 -0.125 0.000 2.087 166 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 166 D C 2.107 178.287 176.300 -0.200 0.000 0.993 166 D CA 1.889 55.812 54.000 -0.128 0.000 0.828 166 D CB -0.329 40.416 40.800 -0.092 0.000 0.968 166 D HN 0.531 nan 8.370 nan 0.000 0.448 167 R N 1.102 121.446 120.500 -0.260 0.000 2.148 167 R HA 0.005 4.345 4.340 -0.000 0.000 0.227 167 R C 1.972 177.766 176.300 -0.843 0.000 1.103 167 R CA 1.476 57.332 56.100 -0.407 0.000 0.983 167 R CB -0.353 29.763 30.300 -0.306 0.000 0.874 167 R HN 0.077 nan 8.270 nan 0.000 0.451 168 A N 0.549 122.890 122.820 -0.800 0.000 2.019 168 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 168 A C 2.335 179.656 177.584 -0.438 0.000 1.164 168 A CA 1.413 52.952 52.037 -0.830 0.000 0.644 168 A CB -0.817 17.968 19.000 -0.359 0.000 0.805 168 A HN 0.519 nan 8.150 nan 0.000 0.449 169 A N -0.599 122.040 122.820 -0.301 0.000 2.067 169 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 169 A C 2.165 179.667 177.584 -0.136 0.000 1.158 169 A CA 1.525 53.465 52.037 -0.162 0.000 0.661 169 A CB -0.942 17.986 19.000 -0.120 0.000 0.801 169 A HN 0.698 nan 8.150 nan 0.000 0.452 170 G N -2.075 106.593 108.800 -0.221 0.000 2.650 170 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.214 170 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.214 170 G C 1.149 176.111 174.900 0.104 0.000 1.136 170 G CA 0.596 45.647 45.100 -0.082 0.000 0.789 170 G HN 0.588 nan 8.290 nan 0.000 0.536 171 W N 0.137 121.442 121.300 0.009 0.000 2.644 171 W HA 0.360 5.020 4.660 -0.000 0.000 0.279 171 W C 2.225 178.695 176.519 -0.081 0.000 1.164 171 W CA -0.309 57.015 57.345 -0.035 0.000 1.457 171 W CB -0.857 28.534 29.460 -0.115 0.000 1.087 171 W HN 0.121 nan 8.180 nan 0.000 0.573 172 I N 0.818 121.463 120.570 0.126 0.000 2.277 172 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 172 I C 2.608 178.725 176.117 0.001 0.000 1.094 172 I CA 1.530 62.854 61.300 0.040 0.000 1.393 172 I CB -1.027 36.982 38.000 0.015 0.000 1.078 172 I HN -0.186 nan 8.210 nan 0.000 0.417 173 A N 1.413 124.223 122.820 -0.016 0.000 1.933 173 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 173 A C -0.080 177.452 177.584 -0.088 0.000 1.175 173 A CA 1.594 53.605 52.037 -0.043 0.000 0.628 173 A CB -1.840 17.135 19.000 -0.042 0.000 0.814 173 A HN 0.296 nan 8.150 nan 0.000 0.444 174 P HA -0.039 nan 4.420 nan 0.000 0.222 174 P C 1.337 178.364 177.300 -0.456 0.000 1.153 174 P CA 0.561 63.502 63.100 -0.266 0.000 0.798 174 P CB -0.115 31.513 31.700 -0.121 0.000 0.796 175 L N -0.156 120.993 121.223 -0.123 0.000 2.201 175 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 175 L C 2.274 179.129 176.870 -0.025 0.000 1.105 175 L CA 1.338 56.181 54.840 0.004 0.000 0.775 175 L CB -0.780 41.312 42.059 0.055 0.000 0.913 175 L HN 0.073 nan 8.230 nan 0.000 0.440 176 E N 0.122 120.287 120.200 -0.059 0.000 2.106 176 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 176 E C 2.194 178.763 176.600 -0.052 0.000 0.984 176 E CA 0.751 57.130 56.400 -0.035 0.000 0.806 176 E CB -0.068 29.613 29.700 -0.031 0.000 0.750 176 E HN 0.515 nan 8.360 nan 0.000 0.458 177 R N 0.147 120.561 120.500 -0.143 0.000 2.115 177 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 177 R C 2.109 178.362 176.300 -0.077 0.000 1.100 177 R CA 0.777 56.792 56.100 -0.140 0.000 0.980 177 R CB -0.111 30.062 30.300 -0.211 0.000 0.875 177 R HN 0.286 nan 8.270 nan 0.000 0.445 178 H N 0.445 119.531 119.070 0.027 0.000 2.470 178 H HA -0.015 4.541 4.556 -0.000 0.000 0.289 178 H C 2.089 177.440 175.328 0.039 0.000 1.033 178 H CA 0.596 56.659 56.048 0.025 0.000 1.331 178 H CB -0.054 29.718 29.762 0.017 0.000 1.414 178 H HN 0.149 nan 8.280 nan 0.000 0.545 179 L N 0.158 121.463 121.223 0.136 0.000 2.056 179 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 179 L C 2.381 179.313 176.870 0.102 0.000 1.078 179 L CA 0.814 55.720 54.840 0.110 0.000 0.749 179 L CB -0.201 41.905 42.059 0.079 0.000 0.901 179 L HN 0.178 nan 8.230 nan 0.000 0.433 180 L N -0.273 120.996 121.223 0.077 0.000 2.056 180 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 180 L C 2.728 179.655 176.870 0.094 0.000 1.078 180 L CA 1.509 56.391 54.840 0.071 0.000 0.749 180 L CB -0.252 41.833 42.059 0.043 0.000 0.901 180 L HN 0.111 nan 8.230 nan 0.000 0.433 181 R N -0.940 119.624 120.500 0.107 0.000 2.092 181 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 181 R C 2.282 178.680 176.300 0.163 0.000 1.119 181 R CA 1.414 57.589 56.100 0.123 0.000 0.970 181 R CB -0.395 29.978 30.300 0.121 0.000 0.864 181 R HN 0.385 nan 8.270 nan 0.000 0.440 182 L N 0.673 121.996 121.223 0.166 0.000 2.027 182 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 182 L C 2.046 179.067 176.870 0.252 0.000 1.074 182 L CA 1.551 56.526 54.840 0.224 0.000 0.745 182 L CB -0.128 42.050 42.059 0.198 0.000 0.898 182 L HN 0.215 nan 8.230 nan 0.000 0.433 183 E N -0.989 119.318 120.200 0.179 0.000 2.077 183 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 183 E C 1.923 178.601 176.600 0.129 0.000 0.989 183 E CA 1.824 58.313 56.400 0.149 0.000 0.800 183 E CB 0.021 29.786 29.700 0.108 0.000 0.746 183 E HN 0.463 nan 8.360 nan 0.000 0.452 184 T N 0.644 115.272 114.554 0.123 0.000 2.699 184 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 184 T C 1.486 176.248 174.700 0.103 0.000 1.036 184 T CA 1.199 63.358 62.100 0.098 0.000 1.147 184 T CB -0.397 68.529 68.868 0.097 0.000 0.862 184 T HN 0.173 nan 8.240 nan 0.000 0.446 185 F N 1.800 121.757 119.950 0.012 0.000 2.234 185 F HA 0.151 4.678 4.527 -0.000 0.000 0.299 185 F C 2.307 178.033 175.800 -0.122 0.000 1.087 185 F CA 0.661 58.628 58.000 -0.055 0.000 1.340 185 F CB -0.306 38.690 39.000 -0.007 0.000 1.031 185 F HN 0.137 nan 8.300 nan 0.000 0.500 186 A N -0.682 122.192 122.820 0.089 0.000 2.235 186 A HA -0.046 4.274 4.320 -0.000 0.000 0.208 186 A C 1.968 179.580 177.584 0.047 0.000 1.172 186 A CA 0.701 52.828 52.037 0.149 0.000 0.786 186 A CB -0.528 18.663 19.000 0.320 0.000 0.804 186 A HN 0.547 nan 8.150 nan 0.000 0.479 187 Q N 0.079 119.848 119.800 -0.053 0.000 2.062 187 Q HA -0.108 4.232 4.340 -0.000 0.000 0.196 187 Q C 0.798 176.735 176.000 -0.105 0.000 0.967 187 Q CA 1.440 57.215 55.803 -0.048 0.000 0.832 187 Q CB -0.006 28.706 28.738 -0.044 0.000 0.899 187 Q HN 0.831 nan 8.270 nan 0.000 0.442 188 N N -2.352 116.206 118.700 -0.236 0.000 2.081 188 N HA 0.089 4.829 4.740 -0.000 0.000 0.230 188 N C 0.836 176.065 175.510 -0.468 0.000 1.351 188 N CA 0.515 53.411 53.050 -0.257 0.000 0.840 188 N CB -0.051 38.325 38.487 -0.185 0.000 1.189 188 N HN 0.107 nan 8.380 nan 0.000 0.503 189 G N -0.301 107.986 108.800 -0.854 0.000 2.551 189 G HA2 0.074 4.034 3.960 -0.000 0.000 0.216 189 G HA3 0.074 4.034 3.960 -0.000 0.000 0.216 189 G C -0.378 173.853 174.900 -1.114 0.000 1.137 189 G CA 0.063 44.292 45.100 -1.453 0.000 0.798 189 G HN 0.176 nan 8.290 nan 0.000 0.536 190 F N 1.853 121.559 119.950 -0.407 0.000 2.377 190 F HA 0.672 5.199 4.527 -0.000 0.000 0.360 190 F C 0.633 176.350 175.800 -0.138 0.000 1.147 190 F CA -1.516 56.350 58.000 -0.223 0.000 1.170 190 F CB 0.765 39.679 39.000 -0.144 0.000 1.339 190 F HN 0.084 nan 8.300 nan 0.000 0.552 191 A N 3.257 126.079 122.820 0.004 0.000 2.312 191 A HA 0.697 5.017 4.320 -0.000 0.000 0.328 191 A C -0.757 177.015 177.584 0.313 0.000 1.158 191 A CA -0.802 51.274 52.037 0.066 0.000 0.821 191 A CB 0.932 19.845 19.000 -0.146 0.000 1.170 191 A HN 0.677 nan 8.150 nan 0.000 0.490 192 L N 0.659 122.064 121.223 0.303 0.000 2.456 192 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 192 L C 0.248 177.421 176.870 0.504 0.000 1.189 192 L CA 0.443 55.495 54.840 0.352 0.000 0.846 192 L CB 0.672 42.888 42.059 0.261 0.000 1.111 192 L HN 0.748 nan 8.230 nan 0.000 0.475 193 Q N 4.176 124.195 119.800 0.365 0.000 2.340 193 Q HA 0.459 4.799 4.340 -0.000 0.000 0.259 193 Q C -1.819 174.309 176.000 0.214 0.000 0.964 193 Q CA -0.065 55.778 55.803 0.067 0.000 0.900 193 Q CB 0.752 29.307 28.738 -0.304 0.000 1.228 193 Q HN 0.552 nan 8.270 nan 0.000 0.449 194 F N 3.562 123.501 119.950 -0.018 0.000 3.051 194 F HA 0.625 5.152 4.527 -0.000 0.000 0.363 194 F C -0.017 175.748 175.800 -0.059 0.000 1.257 194 F CA -0.496 57.537 58.000 0.055 0.000 1.126 194 F CB 1.373 40.455 39.000 0.137 0.000 1.476 194 F HN 0.576 nan 8.300 nan 0.000 0.576 195 G N 1.932 110.540 108.800 -0.321 0.000 2.535 195 G HA2 0.482 4.442 3.960 -0.000 0.000 0.191 195 G HA3 0.482 4.442 3.960 -0.000 0.000 0.191 195 G C 0.513 175.248 174.900 -0.275 0.000 1.242 195 G CA 0.389 45.251 45.100 -0.396 0.000 0.797 195 G HN 1.588 nan 8.290 nan 0.000 0.863 196 G N -0.602 108.089 108.800 -0.182 0.000 2.710 196 G HA2 0.321 4.281 3.960 -0.000 0.000 0.668 196 G HA3 0.321 4.281 3.960 -0.000 0.000 0.668 196 G C 1.072 175.926 174.900 -0.077 0.000 1.320 196 G CA 0.451 45.446 45.100 -0.175 0.000 0.860 196 G HN 1.284 nan 8.290 nan 0.000 0.538 197 A N -0.475 122.286 122.820 -0.099 0.000 1.869 197 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 197 A C 2.456 179.992 177.584 -0.079 0.000 1.203 197 A CA 3.992 55.980 52.037 -0.082 0.000 0.638 197 A CB -0.652 18.306 19.000 -0.069 0.000 0.831 197 A HN 2.594 nan 8.150 nan 0.000 0.450 198 A N -2.938 119.846 122.820 -0.059 0.000 2.631 198 A HA 0.500 4.820 4.320 -0.000 0.000 0.294 198 A C 1.353 178.931 177.584 -0.011 0.000 1.156 198 A CA 0.795 52.807 52.037 -0.041 0.000 0.963 198 A CB -0.575 18.397 19.000 -0.047 0.000 1.202 198 A HN 2.108 nan 8.150 nan 0.000 0.523 199 G N -0.532 108.277 108.800 0.015 0.000 2.175 199 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 199 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 199 G C 0.834 175.648 174.900 -0.142 0.000 0.982 199 G CA 1.132 46.195 45.100 -0.060 0.000 0.641 199 G HN 1.440 nan 8.290 nan 0.000 0.527 200 T N -1.286 113.192 114.554 -0.126 0.000 3.085 200 T HA 0.552 4.902 4.350 -0.000 0.000 0.264 200 T C 1.091 175.695 174.700 -0.160 0.000 1.019 200 T CA 0.437 62.461 62.100 -0.128 0.000 0.910 200 T CB 0.019 68.833 68.868 -0.089 0.000 1.059 200 T HN 1.234 nan 8.240 nan 0.000 0.542 201 L N 2.314 123.399 121.223 -0.231 0.000 3.823 201 L HA -0.181 4.159 4.340 -0.000 0.000 0.525 201 L C 1.811 178.569 176.870 -0.187 0.000 1.247 201 L CA 0.722 55.392 54.840 -0.283 0.000 0.776 201 L CB -1.125 40.738 42.059 -0.326 0.000 1.443 201 L HN 0.590 nan 8.230 nan 0.000 0.831 202 E N 0.311 120.410 120.200 -0.168 0.000 2.358 202 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 202 E C 1.098 177.630 176.600 -0.113 0.000 1.010 202 E CA 0.694 57.024 56.400 -0.116 0.000 0.856 202 E CB 0.199 29.842 29.700 -0.095 0.000 0.795 202 E HN 0.578 nan 8.360 nan 0.000 0.504 203 K N 0.559 120.843 120.400 -0.193 0.000 2.374 203 K HA 0.234 4.554 4.320 -0.000 0.000 0.196 203 K C 1.809 178.356 176.600 -0.088 0.000 1.023 203 K CA 0.082 56.232 56.287 -0.228 0.000 1.103 203 K CB 0.628 32.715 32.500 -0.688 0.000 0.848 203 K HN 0.245 nan 8.250 nan 0.000 0.528 204 L N -0.830 120.353 121.223 -0.067 0.000 2.609 204 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 204 L C 1.450 178.336 176.870 0.026 0.000 1.087 204 L CA 0.309 55.166 54.840 0.028 0.000 0.874 204 L CB -0.306 41.769 42.059 0.026 0.000 1.114 204 L HN 0.233 nan 8.230 nan 0.000 0.488 205 G N 1.587 110.384 108.800 -0.005 0.000 2.672 205 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.332 205 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.332 205 G C 0.577 175.475 174.900 -0.005 0.000 1.213 205 G CA 0.832 45.930 45.100 -0.003 0.000 0.980 205 G HN 0.331 nan 8.290 nan 0.000 0.548 206 D N 1.244 121.648 120.400 0.006 0.000 2.348 206 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 206 D C 2.160 178.466 176.300 0.011 0.000 0.998 206 D CA 0.739 54.742 54.000 0.004 0.000 0.873 206 D CB -0.286 40.516 40.800 0.004 0.000 0.925 206 D HN 0.538 nan 8.370 nan 0.000 0.524 207 N N 1.187 119.900 118.700 0.021 0.000 2.396 207 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 207 N C 1.870 177.406 175.510 0.042 0.000 1.028 207 N CA 0.739 53.807 53.050 0.029 0.000 0.893 207 N CB 0.073 38.585 38.487 0.041 0.000 0.967 207 N HN 0.022 nan 8.380 nan 0.000 0.440 208 A N 1.143 123.984 122.820 0.034 0.000 1.887 208 A HA -0.304 4.016 4.320 -0.000 0.000 0.225 208 A C 2.380 180.005 177.584 0.070 0.000 1.464 208 A CA 2.410 54.468 52.037 0.035 0.000 0.717 208 A CB -1.733 17.252 19.000 -0.026 0.000 0.848 208 A HN 0.415 nan 8.150 nan 0.000 0.477 209 G N -1.565 107.258 108.800 0.039 0.000 2.422 209 G HA2 0.035 3.995 3.960 -0.000 0.000 0.218 209 G HA3 0.035 3.995 3.960 -0.000 0.000 0.218 209 G C 1.739 176.669 174.900 0.049 0.000 1.146 209 G CA 1.642 46.768 45.100 0.043 0.000 0.769 209 G HN 1.096 nan 8.290 nan 0.000 0.547 210 A N 0.014 122.855 122.820 0.036 0.000 1.930 210 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 210 A C 2.579 180.178 177.584 0.025 0.000 1.175 210 A CA 1.773 53.823 52.037 0.022 0.000 0.627 210 A CB -0.443 18.562 19.000 0.008 0.000 0.815 210 A HN 0.254 nan 8.150 nan 0.000 0.443 211 V N -0.073 119.874 119.914 0.054 0.000 2.379 211 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 211 V C 2.599 178.721 176.094 0.047 0.000 1.044 211 V CA 2.047 64.375 62.300 0.047 0.000 1.036 211 V CB -0.814 31.078 31.823 0.115 0.000 0.664 211 V HN 0.688 nan 8.190 nan 0.000 0.453 212 R N 0.675 121.277 120.500 0.170 0.000 2.081 212 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 212 R C 2.249 178.601 176.300 0.085 0.000 1.131 212 R CA 1.744 57.966 56.100 0.204 0.000 0.960 212 R CB -0.467 30.017 30.300 0.306 0.000 0.856 212 R HN 0.459 nan 8.270 nan 0.000 0.436 213 A N 0.839 123.693 122.820 0.058 0.000 1.902 213 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 213 A C 1.887 179.473 177.584 0.003 0.000 1.181 213 A CA 1.784 53.839 52.037 0.029 0.000 0.623 213 A CB -0.657 18.355 19.000 0.021 0.000 0.818 213 A HN 0.476 nan 8.150 nan 0.000 0.443 214 D N -0.338 120.053 120.400 -0.015 0.000 2.077 214 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 214 D C 1.893 178.156 176.300 -0.061 0.000 0.986 214 D CA 1.402 55.378 54.000 -0.040 0.000 0.829 214 D CB -0.392 40.376 40.800 -0.054 0.000 0.983 214 D HN 0.195 nan 8.370 nan 0.000 0.453 215 L N 1.022 122.183 121.223 -0.103 0.000 2.021 215 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 215 L C 2.250 179.076 176.870 -0.072 0.000 1.074 215 L CA 2.519 57.266 54.840 -0.156 0.000 0.760 215 L CB -1.130 40.742 42.059 -0.312 0.000 0.889 215 L HN 0.077 nan 8.230 nan 0.000 0.433 216 A N -0.923 121.887 122.820 -0.017 0.000 1.877 216 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 216 A C 2.479 180.072 177.584 0.016 0.000 1.186 216 A CA 2.028 54.083 52.037 0.029 0.000 0.620 216 A CB -0.650 18.383 19.000 0.056 0.000 0.822 216 A HN 0.515 nan 8.150 nan 0.000 0.443 217 K N -0.517 119.884 120.400 0.001 0.000 2.057 217 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 217 K C 2.303 178.897 176.600 -0.010 0.000 1.049 217 K CA 1.350 57.636 56.287 -0.003 0.000 0.931 217 K CB -0.183 32.312 32.500 -0.008 0.000 0.714 217 K HN 0.415 nan 8.250 nan 0.000 0.440 218 R N 0.199 120.685 120.500 -0.024 0.000 2.120 218 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 218 R C 2.132 178.421 176.300 -0.018 0.000 1.123 218 R CA 1.086 57.169 56.100 -0.030 0.000 0.975 218 R CB -0.127 30.141 30.300 -0.054 0.000 0.866 218 R HN 0.280 nan 8.270 nan 0.000 0.446 219 L N -0.768 120.451 121.223 -0.007 0.000 2.567 219 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 219 L C 1.077 177.958 176.870 0.019 0.000 1.119 219 L CA 0.402 55.251 54.840 0.015 0.000 0.871 219 L CB 0.185 42.272 42.059 0.047 0.000 1.036 219 L HN 0.449 nan 8.230 nan 0.000 0.459 220 G N 0.914 109.723 108.800 0.015 0.000 2.153 220 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 220 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 220 G C 0.177 175.096 174.900 0.032 0.000 0.994 220 G CA 0.225 45.334 45.100 0.016 0.000 0.698 220 G HN 0.257 nan 8.290 nan 0.000 0.521 221 L N -0.260 120.994 121.223 0.052 0.000 2.400 221 L HA 0.818 5.158 4.340 -0.000 0.000 0.264 221 L C 1.091 178.000 176.870 0.064 0.000 1.061 221 L CA -0.723 54.165 54.840 0.081 0.000 0.799 221 L CB 1.213 43.346 42.059 0.122 0.000 1.240 221 L HN 0.239 nan 8.230 nan 0.000 0.461 222 A N 0.130 122.983 122.820 0.055 0.000 2.322 222 A HA 0.259 4.579 4.320 -0.000 0.000 0.269 222 A C -0.671 176.943 177.584 0.050 0.000 1.094 222 A CA -0.215 51.835 52.037 0.022 0.000 0.807 222 A CB 0.367 19.345 19.000 -0.038 0.000 1.047 222 A HN 0.697 nan 8.150 nan 0.000 0.487 223 D N 0.429 120.852 120.400 0.038 0.000 2.443 223 D HA 0.478 5.118 4.640 -0.000 0.000 0.221 223 D C -0.130 176.201 176.300 0.052 0.000 1.097 223 D CA 0.068 54.105 54.000 0.061 0.000 0.865 223 D CB 0.069 40.897 40.800 0.047 0.000 1.034 223 D HN 0.479 nan 8.370 nan 0.000 0.511 224 R N 2.996 123.547 120.500 0.086 0.000 2.771 224 R HA 0.517 4.857 4.340 -0.000 0.000 0.274 224 R C -2.414 173.956 176.300 0.117 0.000 0.987 224 R CA -1.833 54.309 56.100 0.070 0.000 0.908 224 R CB 1.584 31.899 30.300 0.024 0.000 1.213 224 R HN 0.262 nan 8.270 nan 0.000 0.468 225 P HA -0.089 nan 4.420 nan 0.000 0.267 225 P C -1.181 176.177 177.300 0.097 0.000 1.195 225 P CA 0.081 63.211 63.100 0.049 0.000 0.773 225 P CB 0.385 32.093 31.700 0.015 0.000 0.837 226 Q N 1.594 121.369 119.800 -0.042 0.000 2.432 226 Q HA 0.088 4.428 4.340 -0.000 0.000 0.264 226 Q C -0.262 175.682 176.000 -0.094 0.000 1.035 226 Q CA 0.348 56.031 55.803 -0.200 0.000 0.908 226 Q CB 0.047 28.422 28.738 -0.605 0.000 1.280 226 Q HN 0.629 nan 8.270 nan 0.000 0.455 227 W N 1.832 123.002 121.300 -0.216 0.000 1.340 227 W HA 0.339 4.999 4.660 -0.000 0.000 0.301 227 W C -0.752 175.730 176.519 -0.062 0.000 0.834 227 W CA -0.771 56.508 57.345 -0.110 0.000 2.473 227 W CB -1.287 28.147 29.460 -0.043 0.000 1.837 227 W HN 0.902 nan 8.180 nan 0.000 0.528 228 H N 2.201 121.104 119.070 -0.278 0.000 2.319 228 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 228 H C 1.403 176.585 175.328 -0.243 0.000 1.092 228 H CA 2.393 58.212 56.048 -0.383 0.000 1.302 228 H CB 0.161 29.709 29.762 -0.357 0.000 1.373 228 H HN 0.206 nan 8.280 nan 0.000 0.497 229 N N -0.011 118.698 118.700 0.015 0.000 2.234 229 N HA 0.008 4.748 4.740 -0.000 0.000 0.227 229 N C -0.769 174.780 175.510 0.065 0.000 1.151 229 N CA -0.056 53.000 53.050 0.010 0.000 0.865 229 N CB 0.470 38.950 38.487 -0.010 0.000 1.066 229 N HN 0.266 nan 8.380 nan 0.000 0.515 230 Q N 0.528 120.415 119.800 0.144 0.000 2.523 230 Q HA 0.376 4.716 4.340 -0.000 0.000 0.251 230 Q C -0.236 175.905 176.000 0.234 0.000 1.033 230 Q CA -0.576 55.325 55.803 0.163 0.000 0.746 230 Q CB 1.174 30.011 28.738 0.165 0.000 1.189 230 Q HN 0.144 nan 8.270 nan 0.000 0.508 231 R N 1.308 121.904 120.500 0.161 0.000 2.468 231 R HA -0.010 4.330 4.340 -0.000 0.000 0.280 231 R C 0.723 177.066 176.300 0.072 0.000 0.963 231 R CA 0.124 56.334 56.100 0.182 0.000 1.083 231 R CB 0.151 30.557 30.300 0.177 0.000 1.200 231 R HN 0.668 nan 8.270 nan 0.000 0.541 232 D N 0.499 120.917 120.400 0.030 0.000 2.172 232 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 232 D C 1.610 177.907 176.300 -0.005 0.000 0.999 232 D CA 1.731 55.724 54.000 -0.011 0.000 0.856 232 D CB -0.594 40.203 40.800 -0.006 0.000 0.934 232 D HN 0.227 nan 8.370 nan 0.000 0.453 233 G N 0.677 109.460 108.800 -0.029 0.000 2.402 233 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 233 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 233 G C 1.732 176.702 174.900 0.116 0.000 1.162 233 G CA 0.675 45.785 45.100 0.017 0.000 0.777 233 G HN 0.211 nan 8.290 nan 0.000 0.539 234 I N 1.932 122.552 120.570 0.083 0.000 2.226 234 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 234 I C 3.228 179.424 176.117 0.132 0.000 1.100 234 I CA 1.204 62.608 61.300 0.173 0.000 1.374 234 I CB -1.282 36.851 38.000 0.223 0.000 1.057 234 I HN 0.258 nan 8.210 nan 0.000 0.413 235 A N 0.222 123.055 122.820 0.022 0.000 1.877 235 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 235 A C 2.366 179.928 177.584 -0.037 0.000 1.186 235 A CA 1.726 53.705 52.037 -0.098 0.000 0.620 235 A CB -0.732 18.057 19.000 -0.352 0.000 0.822 235 A HN 0.475 nan 8.150 nan 0.000 0.443 236 E N -1.469 118.723 120.200 -0.013 0.000 2.085 236 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 236 E C 1.737 178.216 176.600 -0.200 0.000 0.994 236 E CA 1.482 57.864 56.400 -0.030 0.000 0.801 236 E CB -0.229 29.520 29.700 0.081 0.000 0.743 236 E HN 0.614 nan 8.360 nan 0.000 0.453 237 F N 0.682 120.371 119.950 -0.435 0.000 2.206 237 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 237 F C 2.006 177.655 175.800 -0.252 0.000 1.090 237 F CA 1.290 58.927 58.000 -0.606 0.000 1.323 237 F CB -0.422 38.318 39.000 -0.433 0.000 1.028 237 F HN 0.040 nan 8.300 nan 0.000 0.492 238 A N 0.140 122.883 122.820 -0.129 0.000 1.898 238 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 238 A C 2.021 179.506 177.584 -0.166 0.000 1.181 238 A CA 1.769 53.718 52.037 -0.145 0.000 0.620 238 A CB -1.239 17.766 19.000 0.009 0.000 0.819 238 A HN 0.534 nan 8.150 nan 0.000 0.442 239 N N 0.100 118.745 118.700 -0.092 0.000 2.094 239 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 239 N C 1.582 176.993 175.510 -0.165 0.000 1.023 239 N CA 1.789 54.798 53.050 -0.069 0.000 0.857 239 N CB -0.350 38.141 38.487 0.007 0.000 1.013 239 N HN 0.475 nan 8.380 nan 0.000 0.426 240 L N -0.466 120.598 121.223 -0.265 0.000 2.042 240 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 240 L C 1.939 178.603 176.870 -0.344 0.000 1.076 240 L CA 0.731 55.386 54.840 -0.307 0.000 0.749 240 L CB -0.519 41.306 42.059 -0.389 0.000 0.893 240 L HN 0.292 nan 8.230 nan 0.000 0.432 241 L N -0.565 120.407 121.223 -0.418 0.000 2.083 241 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 241 L C 2.792 179.542 176.870 -0.199 0.000 1.083 241 L CA 1.704 56.346 54.840 -0.330 0.000 0.752 241 L CB -1.124 40.723 42.059 -0.354 0.000 0.899 241 L HN 0.178 nan 8.230 nan 0.000 0.433 242 S N -1.357 114.240 115.700 -0.172 0.000 2.461 242 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 242 S C 1.932 176.449 174.600 -0.138 0.000 1.005 242 S CA 0.372 58.505 58.200 -0.112 0.000 0.942 242 S CB -0.052 63.097 63.200 -0.085 0.000 0.776 242 S HN 0.219 nan 8.310 nan 0.000 0.514 243 L N 1.388 122.476 121.223 -0.224 0.000 2.141 243 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 243 L C 2.347 178.889 176.870 -0.547 0.000 1.094 243 L CA 1.219 55.850 54.840 -0.349 0.000 0.763 243 L CB -0.787 41.023 42.059 -0.415 0.000 0.908 243 L HN 0.210 nan 8.230 nan 0.000 0.437 244 V N -1.038 118.609 119.914 -0.445 0.000 2.323 244 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 244 V C 2.596 178.641 176.094 -0.083 0.000 1.041 244 V CA 1.865 63.999 62.300 -0.277 0.000 1.025 244 V CB -1.279 30.453 31.823 -0.152 0.000 0.656 244 V HN 0.641 nan 8.190 nan 0.000 0.451 245 T N -0.814 113.707 114.554 -0.056 0.000 2.788 245 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 245 T C 1.981 176.704 174.700 0.038 0.000 1.044 245 T CA 1.637 63.750 62.100 0.021 0.000 1.139 245 T CB -0.840 68.060 68.868 0.054 0.000 0.867 245 T HN 0.466 nan 8.240 nan 0.000 0.454 246 G N 1.362 110.168 108.800 0.009 0.000 2.421 246 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 246 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 246 G C 1.746 176.699 174.900 0.089 0.000 1.171 246 G CA 1.395 46.519 45.100 0.041 0.000 0.775 246 G HN 0.544 nan 8.290 nan 0.000 0.543 247 T N 1.416 116.039 114.554 0.115 0.000 2.821 247 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 247 T C 2.403 177.213 174.700 0.182 0.000 1.046 247 T CA 0.767 62.982 62.100 0.191 0.000 1.139 247 T CB -0.174 68.868 68.868 0.290 0.000 0.871 247 T HN 0.138 nan 8.240 nan 0.000 0.454 248 L N 0.684 121.994 121.223 0.145 0.000 2.201 248 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 248 L C 2.904 179.863 176.870 0.149 0.000 1.105 248 L CA 1.037 55.984 54.840 0.177 0.000 0.775 248 L CB -0.778 41.364 42.059 0.138 0.000 0.913 248 L HN 0.351 nan 8.230 nan 0.000 0.440 249 G N -0.298 108.563 108.800 0.102 0.000 2.394 249 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 249 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 249 G C 1.694 176.625 174.900 0.052 0.000 1.176 249 G CA 0.236 45.373 45.100 0.061 0.000 0.786 249 G HN 0.106 nan 8.290 nan 0.000 0.533 250 K N 0.455 120.917 120.400 0.103 0.000 2.063 250 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 250 K C 2.169 178.853 176.600 0.141 0.000 1.048 250 K CA 1.317 57.686 56.287 0.136 0.000 0.928 250 K CB -0.555 32.061 32.500 0.193 0.000 0.713 250 K HN 0.362 nan 8.250 nan 0.000 0.442 251 F N 0.832 120.738 119.950 -0.073 0.000 2.095 251 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 251 F C 2.012 177.603 175.800 -0.349 0.000 1.104 251 F CA 1.863 59.609 58.000 -0.423 0.000 1.232 251 F CB -0.504 38.201 39.000 -0.492 0.000 0.987 251 F HN 0.131 nan 8.300 nan 0.000 0.475 252 G N -0.485 108.062 108.800 -0.422 0.000 2.418 252 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 252 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 252 G C 1.349 176.065 174.900 -0.307 0.000 1.158 252 G CA 0.886 45.709 45.100 -0.461 0.000 0.771 252 G HN 0.428 nan 8.290 nan 0.000 0.545 253 Q N 0.745 120.451 119.800 -0.156 0.000 2.124 253 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 253 Q C 1.926 177.885 176.000 -0.069 0.000 0.977 253 Q CA 1.863 57.616 55.803 -0.082 0.000 0.850 253 Q CB -0.356 28.371 28.738 -0.018 0.000 0.901 253 Q HN 0.385 nan 8.270 nan 0.000 0.429 254 D N -0.497 119.880 120.400 -0.038 0.000 2.117 254 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 254 D C 1.536 177.813 176.300 -0.037 0.000 0.982 254 D CA 0.833 54.866 54.000 0.055 0.000 0.828 254 D CB -0.032 40.960 40.800 0.321 0.000 0.967 254 D HN 0.269 nan 8.370 nan 0.000 0.464 255 I N 0.960 121.392 120.570 -0.230 0.000 2.286 255 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 255 I C 2.369 178.382 176.117 -0.173 0.000 1.104 255 I CA 0.490 61.636 61.300 -0.257 0.000 1.397 255 I CB -1.289 36.395 38.000 -0.527 0.000 1.072 255 I HN -0.122 nan 8.210 nan 0.000 0.417 256 A N 0.769 123.482 122.820 -0.179 0.000 1.877 256 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 256 A C 2.418 179.944 177.584 -0.098 0.000 1.186 256 A CA 1.355 53.315 52.037 -0.129 0.000 0.620 256 A CB -0.912 18.016 19.000 -0.120 0.000 0.822 256 A HN 0.370 nan 8.150 nan 0.000 0.443 257 L N -1.236 119.931 121.223 -0.094 0.000 2.042 257 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 257 L C 2.864 179.672 176.870 -0.103 0.000 1.076 257 L CA 1.713 56.491 54.840 -0.103 0.000 0.749 257 L CB -0.326 41.666 42.059 -0.111 0.000 0.893 257 L HN 0.432 nan 8.230 nan 0.000 0.432 258 M N -1.458 118.103 119.600 -0.065 0.000 2.229 258 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 258 M C 2.353 178.634 176.300 -0.032 0.000 1.063 258 M CA 1.497 56.779 55.300 -0.030 0.000 1.114 258 M CB -0.345 32.274 32.600 0.032 0.000 1.387 258 M HN 0.311 nan 8.290 nan 0.000 0.420 259 A N -0.063 122.727 122.820 -0.050 0.000 1.929 259 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 259 A C 1.981 179.539 177.584 -0.044 0.000 1.176 259 A CA 1.685 53.694 52.037 -0.047 0.000 0.628 259 A CB -0.584 18.378 19.000 -0.063 0.000 0.816 259 A HN 0.526 nan 8.150 nan 0.000 0.444 260 E N -0.183 119.983 120.200 -0.055 0.000 2.072 260 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 260 E C 1.858 178.432 176.600 -0.043 0.000 0.982 260 E CA 1.070 57.439 56.400 -0.051 0.000 0.803 260 E CB -0.169 29.494 29.700 -0.061 0.000 0.755 260 E HN 0.672 nan 8.360 nan 0.000 0.453 261 I N -0.179 120.359 120.570 -0.053 0.000 2.163 261 I HA -0.087 4.083 4.170 -0.000 0.000 0.240 261 I C 1.682 177.796 176.117 -0.006 0.000 1.081 261 I CA 1.063 62.344 61.300 -0.032 0.000 1.353 261 I CB -0.235 37.738 38.000 -0.046 0.000 1.054 261 I HN 0.412 nan 8.210 nan 0.000 0.407 262 G N 0.781 109.579 108.800 -0.005 0.000 2.149 262 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 262 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 262 G C 0.814 175.722 174.900 0.014 0.000 1.018 262 G CA 0.580 45.680 45.100 0.001 0.000 0.728 262 G HN 0.506 nan 8.290 nan 0.000 0.508 263 S N -1.805 113.911 115.700 0.028 0.000 2.589 263 S HA 0.299 4.769 4.470 -0.000 0.000 0.235 263 S C 0.889 175.512 174.600 0.038 0.000 1.051 263 S CA 0.626 58.845 58.200 0.032 0.000 0.978 263 S CB 0.341 63.565 63.200 0.040 0.000 0.929 263 S HN 0.379 nan 8.310 nan 0.000 0.523 264 E N 0.703 120.932 120.200 0.048 0.000 2.651 264 E HA 0.513 4.863 4.350 -0.000 0.000 0.208 264 E C -0.662 175.971 176.600 0.055 0.000 0.997 264 E CA -0.081 56.352 56.400 0.055 0.000 1.020 264 E CB 0.833 30.583 29.700 0.083 0.000 1.052 264 E HN 0.528 nan 8.360 nan 0.000 0.465 265 I N -0.135 120.459 120.570 0.040 0.000 3.181 265 I HA 0.419 4.589 4.170 -0.000 0.000 0.311 265 I C -1.756 174.375 176.117 0.023 0.000 1.287 265 I CA -0.931 60.392 61.300 0.038 0.000 0.958 265 I CB 2.416 40.436 38.000 0.033 0.000 1.294 265 I HN -0.189 nan 8.210 nan 0.000 0.467 266 R N 4.228 124.740 120.500 0.021 0.000 2.518 266 R HA 0.620 4.960 4.340 -0.000 0.000 0.287 266 R C -2.146 174.159 176.300 0.008 0.000 1.135 266 R CA -0.492 55.615 56.100 0.012 0.000 0.967 266 R CB 1.607 31.916 30.300 0.016 0.000 1.212 266 R HN 0.476 nan 8.270 nan 0.000 0.422 267 L N 2.308 123.530 121.223 -0.003 0.000 2.362 267 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 267 L C 0.061 176.925 176.870 -0.010 0.000 1.002 267 L CA -0.625 54.209 54.840 -0.010 0.000 0.818 267 L CB 2.199 44.241 42.059 -0.027 0.000 1.298 267 L HN 0.722 nan 8.230 nan 0.000 0.420 282 P HA 0.308 nan 4.420 nan 0.000 0.221 282 P C 0.489 177.729 177.300 -0.101 0.000 1.854 282 P CA 0.027 63.075 63.100 -0.087 0.000 0.985 282 P CB 0.513 32.157 31.700 -0.092 0.000 1.711 283 V N 0.166 120.023 119.914 -0.094 0.000 2.252 283 V HA -0.316 3.803 4.120 -0.000 0.000 0.249 283 V C 2.178 178.193 176.094 -0.132 0.000 1.056 283 V CA 2.031 64.268 62.300 -0.106 0.000 1.022 283 V CB -1.087 30.673 31.823 -0.105 0.000 0.641 283 V HN 0.283 nan 8.190 nan 0.000 0.445 284 N N 0.524 119.142 118.700 -0.136 0.000 2.166 284 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 284 N C 1.907 177.319 175.510 -0.165 0.000 1.019 284 N CA 1.675 54.636 53.050 -0.148 0.000 0.856 284 N CB -0.558 37.857 38.487 -0.121 0.000 0.993 284 N HN 0.541 nan 8.380 nan 0.000 0.426 285 A N 1.602 124.306 122.820 -0.194 0.000 1.883 285 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 285 A C 2.113 179.596 177.584 -0.169 0.000 1.186 285 A CA 1.497 53.388 52.037 -0.243 0.000 0.624 285 A CB -0.558 18.283 19.000 -0.264 0.000 0.822 285 A HN 0.349 nan 8.150 nan 0.000 0.444 286 E N -0.806 119.317 120.200 -0.128 0.000 2.077 286 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 286 E C 2.097 178.659 176.600 -0.063 0.000 0.989 286 E CA 1.624 57.974 56.400 -0.084 0.000 0.800 286 E CB -0.443 29.215 29.700 -0.070 0.000 0.746 286 E HN 0.628 nan 8.360 nan 0.000 0.452 287 T N 1.948 116.445 114.554 -0.096 0.000 2.720 287 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 287 T C 1.962 176.652 174.700 -0.017 0.000 1.037 287 T CA 0.895 62.937 62.100 -0.096 0.000 1.144 287 T CB -0.219 68.495 68.868 -0.257 0.000 0.864 287 T HN 0.109 nan 8.240 nan 0.000 0.444 288 L N 0.685 121.884 121.223 -0.040 0.000 2.083 288 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 288 L C 2.617 179.505 176.870 0.030 0.000 1.083 288 L CA 0.883 55.725 54.840 0.004 0.000 0.752 288 L CB -0.658 41.381 42.059 -0.033 0.000 0.899 288 L HN 0.185 nan 8.230 nan 0.000 0.433 289 V N -0.924 118.993 119.914 0.005 0.000 2.453 289 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 289 V C 2.505 178.635 176.094 0.061 0.000 1.048 289 V CA 2.035 64.349 62.300 0.023 0.000 1.049 289 V CB -0.610 31.211 31.823 -0.004 0.000 0.672 289 V HN 0.448 nan 8.190 nan 0.000 0.457 290 T N 0.779 115.378 114.554 0.075 0.000 2.674 290 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 290 T C 1.898 176.698 174.700 0.167 0.000 1.039 290 T CA 1.578 63.747 62.100 0.116 0.000 1.150 290 T CB -0.322 68.635 68.868 0.147 0.000 0.864 290 T HN 0.302 nan 8.240 nan 0.000 0.427 291 L N 0.712 122.046 121.223 0.184 0.000 2.131 291 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 291 L C 2.971 179.973 176.870 0.219 0.000 1.092 291 L CA 0.989 55.968 54.840 0.231 0.000 0.759 291 L CB -0.645 41.550 42.059 0.225 0.000 0.903 291 L HN 0.245 nan 8.230 nan 0.000 0.435 292 A N 0.235 123.142 122.820 0.145 0.000 1.873 292 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 292 A C 2.394 180.041 177.584 0.105 0.000 1.186 292 A CA 1.196 53.296 52.037 0.106 0.000 0.616 292 A CB -0.374 18.671 19.000 0.075 0.000 0.823 292 A HN 0.304 nan 8.150 nan 0.000 0.442 293 R N -1.958 118.609 120.500 0.112 0.000 2.148 293 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 293 R C 1.919 178.291 176.300 0.119 0.000 1.103 293 R CA 1.223 57.377 56.100 0.090 0.000 0.983 293 R CB -0.479 29.866 30.300 0.075 0.000 0.874 293 R HN 0.605 nan 8.270 nan 0.000 0.451 294 F N 2.184 122.153 119.950 0.031 0.000 2.084 294 F HA -0.134 4.393 4.527 -0.000 0.000 0.296 294 F C 1.774 177.591 175.800 0.027 0.000 1.111 294 F CA 1.574 59.594 58.000 0.034 0.000 1.224 294 F CB -0.337 38.704 39.000 0.068 0.000 0.991 294 F HN -0.046 nan 8.300 nan 0.000 0.471 295 N N -0.267 118.494 118.700 0.102 0.000 2.331 295 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 295 N C 1.784 177.240 175.510 -0.091 0.000 1.019 295 N CA 0.605 53.634 53.050 -0.034 0.000 0.881 295 N CB -0.193 38.329 38.487 0.059 0.000 0.972 295 N HN 0.362 nan 8.380 nan 0.000 0.435 296 A N 0.417 123.205 122.820 -0.053 0.000 2.066 296 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 296 A C 2.212 179.742 177.584 -0.090 0.000 1.157 296 A CA 0.720 52.721 52.037 -0.059 0.000 0.670 296 A CB -0.140 18.845 19.000 -0.025 0.000 0.804 296 A HN 0.061 nan 8.150 nan 0.000 0.453 297 V N -0.204 119.628 119.914 -0.136 0.000 2.300 297 V HA -0.168 3.952 4.120 -0.000 0.000 0.241 297 V C 2.518 178.497 176.094 -0.191 0.000 1.034 297 V CA 1.655 63.859 62.300 -0.160 0.000 1.021 297 V CB -0.700 31.009 31.823 -0.192 0.000 0.662 297 V HN 0.517 nan 8.190 nan 0.000 0.458 298 Q N -0.340 119.278 119.800 -0.303 0.000 2.291 298 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 298 Q C 2.128 178.061 176.000 -0.112 0.000 0.976 298 Q CA 1.341 56.990 55.803 -0.256 0.000 0.875 298 Q CB -0.734 27.782 28.738 -0.371 0.000 0.927 298 Q HN 0.625 nan 8.270 nan 0.000 0.450 299 I N 0.733 121.252 120.570 -0.085 0.000 2.335 299 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 299 I C 2.276 178.421 176.117 0.048 0.000 1.129 299 I CA 1.277 62.574 61.300 -0.004 0.000 1.402 299 I CB -0.465 37.511 38.000 -0.039 0.000 1.069 299 I HN 0.054 nan 8.210 nan 0.000 0.424 300 S N 0.258 115.944 115.700 -0.023 0.000 2.383 300 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 300 S C 2.299 176.929 174.600 0.050 0.000 1.030 300 S CA 1.365 59.562 58.200 -0.004 0.000 1.002 300 S CB -0.607 62.569 63.200 -0.040 0.000 0.829 300 S HN 0.662 nan 8.310 nan 0.000 0.467 301 A N 1.043 123.876 122.820 0.022 0.000 1.877 301 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 301 A C 2.111 179.732 177.584 0.061 0.000 1.186 301 A CA 1.573 53.626 52.037 0.027 0.000 0.620 301 A CB -0.765 18.235 19.000 -0.000 0.000 0.822 301 A HN 0.558 nan 8.150 nan 0.000 0.443 302 L N -1.398 119.875 121.223 0.084 0.000 2.217 302 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 302 L C 2.432 179.319 176.870 0.028 0.000 1.107 302 L CA 1.041 55.925 54.840 0.073 0.000 0.783 302 L CB -0.543 41.563 42.059 0.078 0.000 0.919 302 L HN 0.461 nan 8.230 nan 0.000 0.442 303 H N -0.512 118.570 119.070 0.020 0.000 2.436 303 H HA -0.033 4.523 4.556 -0.000 0.000 0.294 303 H C 1.969 177.309 175.328 0.019 0.000 1.048 303 H CA 0.927 56.986 56.048 0.019 0.000 1.353 303 H CB 0.385 30.150 29.762 0.005 0.000 1.414 303 H HN 0.389 nan 8.280 nan 0.000 0.536 304 Q N 0.373 120.242 119.800 0.115 0.000 2.167 304 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 304 Q C 1.949 177.975 176.000 0.044 0.000 0.970 304 Q CA 0.569 56.410 55.803 0.064 0.000 0.855 304 Q CB -0.162 28.602 28.738 0.043 0.000 0.911 304 Q HN 0.169 nan 8.270 nan 0.000 0.438 305 S N 0.912 116.639 115.700 0.045 0.000 2.720 305 S HA 0.097 4.567 4.470 -0.000 0.000 0.222 305 S C 1.649 176.274 174.600 0.041 0.000 0.958 305 S CA 0.015 58.242 58.200 0.045 0.000 0.943 305 S CB -0.122 63.118 63.200 0.066 0.000 0.779 305 S HN 0.273 nan 8.310 nan 0.000 0.526 306 L N 0.427 121.663 121.223 0.021 0.000 2.341 306 L HA 0.094 4.434 4.340 -0.000 0.000 0.214 306 L C 0.411 177.295 176.870 0.023 0.000 1.115 306 L CA 0.428 55.277 54.840 0.014 0.000 0.820 306 L CB -0.111 41.941 42.059 -0.011 0.000 0.944 306 L HN 0.110 nan 8.230 nan 0.000 0.452 307 V N 1.738 121.666 119.914 0.023 0.000 2.223 307 V HA 0.070 4.190 4.120 -0.000 0.000 0.249 307 V C 0.022 176.123 176.094 0.013 0.000 1.233 307 V CA 0.036 62.346 62.300 0.017 0.000 1.131 307 V CB -0.367 31.465 31.823 0.016 0.000 1.298 307 V HN 0.288 nan 8.190 nan 0.000 0.498 308 Q N 3.977 123.783 119.800 0.011 0.000 2.425 308 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 308 Q C 0.214 176.206 176.000 -0.013 0.000 1.032 308 Q CA -0.418 55.383 55.803 -0.002 0.000 0.798 308 Q CB 1.997 30.732 28.738 -0.005 0.000 1.210 308 Q HN 0.797 nan 8.270 nan 0.000 0.491 309 E N 3.585 123.775 120.200 -0.016 0.000 2.404 309 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 309 E C -0.130 176.453 176.600 -0.028 0.000 1.074 309 E CA 0.208 56.597 56.400 -0.017 0.000 0.917 309 E CB 1.005 30.697 29.700 -0.014 0.000 0.965 309 E HN 0.595 nan 8.360 nan 0.000 0.433 310 Q N 0.720 120.506 119.800 -0.023 0.000 1.640 310 Q HA -0.305 4.035 4.340 -0.000 0.000 0.401 310 Q C 0.863 176.841 176.000 -0.036 0.000 0.902 310 Q CA 1.948 57.734 55.803 -0.028 0.000 0.738 310 Q CB -1.119 27.602 28.738 -0.029 0.000 4.166 310 Q HN 0.692 nan 8.270 nan 0.000 0.686 311 E N 0.505 120.678 120.200 -0.045 0.000 2.299 311 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 311 E C 0.098 176.645 176.600 -0.089 0.000 0.998 311 E CA 0.862 57.233 56.400 -0.048 0.000 0.851 311 E CB 0.317 29.989 29.700 -0.046 0.000 0.795 311 E HN 0.268 nan 8.360 nan 0.000 0.492 312 R N -0.432 119.995 120.500 -0.122 0.000 2.572 312 R HA 0.246 4.586 4.340 -0.000 0.000 0.273 312 R C -1.624 174.593 176.300 -0.139 0.000 1.168 312 R CA -0.115 55.862 56.100 -0.205 0.000 1.021 312 R CB 1.193 31.312 30.300 -0.301 0.000 1.249 312 R HN -0.007 nan 8.270 nan 0.000 0.423 313 S N 2.570 118.194 115.700 -0.127 0.000 2.520 313 S HA 0.327 4.797 4.470 -0.000 0.000 0.324 313 S C 1.038 175.637 174.600 -0.000 0.000 1.069 313 S CA 0.021 58.189 58.200 -0.054 0.000 1.121 313 S CB 1.272 64.452 63.200 -0.033 0.000 0.971 313 S HN 0.799 nan 8.310 nan 0.000 0.463 314 G N 3.832 112.648 108.800 0.028 0.000 2.418 314 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 314 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 314 G C 1.543 176.426 174.900 -0.029 0.000 1.158 314 G CA 0.847 45.985 45.100 0.063 0.000 0.771 314 G HN 0.946 nan 8.290 nan 0.000 0.545 315 A N 0.854 123.656 122.820 -0.030 0.000 1.902 315 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 315 A C 2.683 180.241 177.584 -0.044 0.000 1.181 315 A CA 2.143 54.152 52.037 -0.047 0.000 0.623 315 A CB -1.078 17.906 19.000 -0.027 0.000 0.818 315 A HN 0.513 nan 8.150 nan 0.000 0.443 316 G N -1.552 107.243 108.800 -0.008 0.000 2.453 316 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 316 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 316 G C 1.347 176.270 174.900 0.038 0.000 1.201 316 G CA 1.055 46.165 45.100 0.018 0.000 0.784 316 G HN 0.565 nan 8.290 nan 0.000 0.545 317 W N 1.356 122.529 121.300 -0.212 0.000 2.302 317 W HA -0.114 4.546 4.660 -0.000 0.000 0.320 317 W C 2.739 178.870 176.519 -0.646 0.000 1.241 317 W CA 1.762 58.911 57.345 -0.327 0.000 1.264 317 W CB -0.542 28.701 29.460 -0.363 0.000 1.154 317 W HN 0.189 nan 8.180 nan 0.000 0.483 318 M N -0.543 118.635 119.600 -0.702 0.000 2.296 318 M HA -0.197 4.283 4.480 -0.000 0.000 0.265 318 M C 2.230 178.301 176.300 -0.382 0.000 1.064 318 M CA 1.045 55.741 55.300 -1.007 0.000 1.109 318 M CB -0.701 31.470 32.600 -0.715 0.000 1.396 318 M HN 0.015 nan 8.290 nan 0.000 0.430 319 L N 0.406 121.516 121.223 -0.189 0.000 2.083 319 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 319 L C 2.028 178.905 176.870 0.011 0.000 1.083 319 L CA 1.630 56.438 54.840 -0.054 0.000 0.752 319 L CB -0.238 41.810 42.059 -0.019 0.000 0.899 319 L HN 0.368 nan 8.230 nan 0.000 0.433 320 E N -0.902 119.315 120.200 0.028 0.000 2.110 320 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 320 E C 1.925 178.679 176.600 0.257 0.000 0.988 320 E CA 1.494 57.991 56.400 0.162 0.000 0.804 320 E CB -0.158 29.703 29.700 0.269 0.000 0.745 320 E HN 0.523 nan 8.360 nan 0.000 0.458 321 W N 0.517 121.792 121.300 -0.041 0.000 2.355 321 W HA -0.103 4.557 4.660 -0.000 0.000 0.309 321 W C 2.002 178.494 176.519 -0.045 0.000 1.206 321 W CA 0.314 57.614 57.345 -0.075 0.000 1.284 321 W CB -1.050 28.307 29.460 -0.171 0.000 1.145 321 W HN 0.127 nan 8.180 nan 0.000 0.502 322 L N 0.166 121.512 121.223 0.204 0.000 2.083 322 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 322 L C 2.501 179.417 176.870 0.077 0.000 1.083 322 L CA 2.634 57.540 54.840 0.110 0.000 0.752 322 L CB -1.682 40.419 42.059 0.071 0.000 0.899 322 L HN 0.136 nan 8.230 nan 0.000 0.433 323 T N -5.248 109.351 114.554 0.075 0.000 3.038 323 T HA 0.016 4.366 4.350 -0.000 0.000 0.244 323 T C 1.805 176.528 174.700 0.038 0.000 1.016 323 T CA 0.241 62.369 62.100 0.046 0.000 1.098 323 T CB -0.550 68.329 68.868 0.018 0.000 0.954 323 T HN 0.041 nan 8.240 nan 0.000 0.469 324 L N 2.744 124.007 121.223 0.067 0.000 2.017 324 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 324 L C -0.929 175.913 176.870 -0.047 0.000 1.073 324 L CA 1.787 56.673 54.840 0.077 0.000 0.745 324 L CB -1.166 41.006 42.059 0.188 0.000 0.894 324 L HN 0.115 nan 8.230 nan 0.000 0.432 325 P HA -0.205 nan 4.420 nan 0.000 0.216 325 P C 1.438 178.408 177.300 -0.549 0.000 1.150 325 P CA 1.515 64.158 63.100 -0.761 0.000 0.843 325 P CB -0.043 31.173 31.700 -0.807 0.000 0.787 326 Q N -1.753 117.903 119.800 -0.240 0.000 2.224 326 Q HA -0.040 4.299 4.340 -0.000 0.000 0.203 326 Q C 2.151 178.123 176.000 -0.047 0.000 0.970 326 Q CA 1.083 56.805 55.803 -0.135 0.000 0.865 326 Q CB -0.380 28.476 28.738 0.196 0.000 0.922 326 Q HN 0.299 nan 8.270 nan 0.000 0.445 327 M N -0.343 119.260 119.600 0.005 0.000 2.200 327 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 327 M C 2.347 178.624 176.300 -0.039 0.000 1.066 327 M CA 1.094 56.410 55.300 0.028 0.000 1.127 327 M CB -0.158 32.446 32.600 0.006 0.000 1.379 327 M HN 0.245 nan 8.290 nan 0.000 0.420 328 V N -0.872 119.011 119.914 -0.053 0.000 2.591 328 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 328 V C 1.892 177.952 176.094 -0.056 0.000 1.053 328 V CA 2.186 64.499 62.300 0.022 0.000 1.068 328 V CB -0.616 31.372 31.823 0.275 0.000 0.689 328 V HN 0.408 nan 8.190 nan 0.000 0.462 329 T N 1.234 115.644 114.554 -0.239 0.000 2.737 329 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 329 T C 2.193 176.632 174.700 -0.435 0.000 1.038 329 T CA 1.810 63.677 62.100 -0.389 0.000 1.144 329 T CB -0.721 67.716 68.868 -0.719 0.000 0.866 329 T HN 0.755 nan 8.240 nan 0.000 0.434 330 A N 1.753 124.296 122.820 -0.461 0.000 1.884 330 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 330 A C 2.556 180.154 177.584 0.024 0.000 1.197 330 A CA 2.476 54.449 52.037 -0.107 0.000 0.637 330 A CB -1.519 17.576 19.000 0.157 0.000 0.827 330 A HN 0.507 nan 8.150 nan 0.000 0.450 331 T N -0.383 114.168 114.554 -0.005 0.000 2.759 331 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 331 T C 1.925 176.641 174.700 0.025 0.000 1.042 331 T CA 1.513 63.617 62.100 0.007 0.000 1.140 331 T CB -0.669 68.178 68.868 -0.034 0.000 0.864 331 T HN 0.626 nan 8.240 nan 0.000 0.455 332 G N 1.236 110.045 108.800 0.015 0.000 2.402 332 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 332 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 332 G C 1.725 176.659 174.900 0.057 0.000 1.162 332 G CA 1.335 46.458 45.100 0.039 0.000 0.777 332 G HN 0.464 nan 8.290 nan 0.000 0.539 333 T N 0.730 115.327 114.554 0.072 0.000 2.746 333 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 333 T C 2.629 177.400 174.700 0.118 0.000 1.039 333 T CA 1.516 63.699 62.100 0.139 0.000 1.142 333 T CB -0.341 68.712 68.868 0.309 0.000 0.866 333 T HN 0.271 nan 8.240 nan 0.000 0.444 334 S N 0.810 116.580 115.700 0.116 0.000 2.359 334 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 334 S C 1.967 176.616 174.600 0.081 0.000 1.035 334 S CA 0.974 59.234 58.200 0.099 0.000 1.018 334 S CB -0.497 62.761 63.200 0.096 0.000 0.876 334 S HN 0.410 nan 8.310 nan 0.000 0.448 335 L N 0.554 121.820 121.223 0.072 0.000 2.141 335 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 335 L C 2.234 179.144 176.870 0.067 0.000 1.094 335 L CA 0.433 55.315 54.840 0.069 0.000 0.763 335 L CB -0.389 41.709 42.059 0.064 0.000 0.908 335 L HN 0.295 nan 8.230 nan 0.000 0.437 336 L N -0.909 120.350 121.223 0.061 0.000 2.023 336 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 336 L C 2.441 179.335 176.870 0.040 0.000 1.073 336 L CA 1.453 56.323 54.840 0.049 0.000 0.745 336 L CB -0.658 41.430 42.059 0.049 0.000 0.900 336 L HN -0.065 nan 8.230 nan 0.000 0.435 337 V N -0.252 119.679 119.914 0.030 0.000 2.332 337 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 337 V C 2.700 178.811 176.094 0.028 0.000 1.055 337 V CA 1.606 63.905 62.300 -0.001 0.000 1.038 337 V CB -1.244 30.558 31.823 -0.035 0.000 0.651 337 V HN 0.512 nan 8.190 nan 0.000 0.450 338 A N -0.260 122.606 122.820 0.077 0.000 1.902 338 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 338 A C 2.188 179.858 177.584 0.143 0.000 1.181 338 A CA 2.018 54.152 52.037 0.161 0.000 0.623 338 A CB -0.493 18.619 19.000 0.187 0.000 0.818 338 A HN 0.535 nan 8.150 nan 0.000 0.443 339 E N -0.201 120.056 120.200 0.095 0.000 2.150 339 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 339 E C 2.186 178.829 176.600 0.071 0.000 0.985 339 E CA 1.107 57.562 56.400 0.091 0.000 0.814 339 E CB -0.148 29.611 29.700 0.098 0.000 0.752 339 E HN 0.561 nan 8.360 nan 0.000 0.466 340 R N -0.624 119.905 120.500 0.048 0.000 2.115 340 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 340 R C 2.164 178.473 176.300 0.016 0.000 1.100 340 R CA 0.830 56.944 56.100 0.023 0.000 0.980 340 R CB -0.194 30.105 30.300 -0.001 0.000 0.875 340 R HN 0.203 nan 8.270 nan 0.000 0.445 341 L N 0.419 121.654 121.223 0.020 0.000 2.044 341 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 341 L C 2.145 179.038 176.870 0.038 0.000 1.075 341 L CA 1.867 56.703 54.840 -0.006 0.000 0.747 341 L CB -0.574 41.450 42.059 -0.060 0.000 0.903 341 L HN 0.056 nan 8.230 nan 0.000 0.435 342 A N -0.576 122.310 122.820 0.110 0.000 2.019 342 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 342 A C 2.357 179.985 177.584 0.074 0.000 1.164 342 A CA 1.436 53.547 52.037 0.124 0.000 0.644 342 A CB -0.985 18.089 19.000 0.123 0.000 0.805 342 A HN 0.556 nan 8.150 nan 0.000 0.449 343 A N -0.878 121.976 122.820 0.058 0.000 2.066 343 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 343 A C 2.018 179.621 177.584 0.031 0.000 1.157 343 A CA 1.355 53.419 52.037 0.045 0.000 0.670 343 A CB -0.319 18.707 19.000 0.043 0.000 0.804 343 A HN 0.648 nan 8.150 nan 0.000 0.453 344 Q N -0.493 119.320 119.800 0.021 0.000 2.302 344 Q HA 0.186 4.526 4.340 -0.000 0.000 0.202 344 Q C -0.086 175.921 176.000 0.012 0.000 0.936 344 Q CA 0.056 55.864 55.803 0.008 0.000 0.886 344 Q CB 0.005 28.736 28.738 -0.012 0.000 0.986 344 Q HN 0.648 nan 8.270 nan 0.000 0.487 345 I N 2.651 123.235 120.570 0.025 0.000 2.576 345 I HA -0.089 4.080 4.170 -0.000 0.000 0.288 345 I C 0.369 176.512 176.117 0.042 0.000 1.126 345 I CA 0.041 61.362 61.300 0.036 0.000 1.362 345 I CB 0.265 38.304 38.000 0.065 0.000 1.419 345 I HN 0.075 nan 8.210 nan 0.000 0.533 346 D N 5.337 125.756 120.400 0.033 0.000 2.271 346 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 346 D C 0.882 177.205 176.300 0.038 0.000 0.967 346 D CA 0.984 55.003 54.000 0.033 0.000 0.867 346 D CB 0.519 41.333 40.800 0.023 0.000 0.960 346 D HN 0.461 nan 8.370 nan 0.000 0.509 347 R N -0.054 120.470 120.500 0.040 0.000 2.643 347 R HA 0.484 4.824 4.340 -0.000 0.000 0.269 347 R C -1.705 174.625 176.300 0.049 0.000 1.037 347 R CA -0.521 55.603 56.100 0.039 0.000 0.894 347 R CB 1.587 31.904 30.300 0.027 0.000 1.238 347 R HN -0.076 nan 8.270 nan 0.000 0.459 348 L N 1.813 123.065 121.223 0.047 0.000 2.386 348 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 348 L C -0.031 176.848 176.870 0.015 0.000 0.993 348 L CA -0.540 54.336 54.840 0.060 0.000 0.819 348 L CB 2.220 44.345 42.059 0.109 0.000 1.294 348 L HN 0.923 nan 8.230 nan 0.000 0.414 349 G N 1.896 110.711 108.800 0.025 0.000 3.190 349 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 349 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 349 G C -0.434 174.465 174.900 -0.001 0.000 1.033 349 G CA -0.402 44.699 45.100 0.002 0.000 0.797 349 G HN 0.926 nan 8.290 nan 0.000 0.567 350 A N 0.000 122.826 122.820 0.011 0.000 2.254 350 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 350 A CA 0.000 52.043 52.037 0.010 0.000 0.836 350 A CB 0.000 19.012 19.000 0.020 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486