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 1ft5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADAPFEGRKK CSSCHKAQAQ SWKDTAHAKA MESLKPNVKK EAKQKAKLDP DATA SEQUENCE AKDYTQDKDC VGCHVDGFGQ KGGYTIESPK PMLTGVGCES CHGPGRNFRG DATA SEQUENCE DHRKSGQAFE KSGKKTPRKD LAKKGQDFHF EERCSACHLN YEGSPWKGAK DATA SEQUENCE APYTPFTPEV DAKYTFKFDE MVKEVKAMHE HYKLEGVFEG EPKFKFHDEF DATA SEQUENCE QASAKPAKKG K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 D N 1.058 121.458 120.400 -0.000 0.000 2.369 2 D HA 0.508 5.148 4.640 -0.000 0.000 0.241 2 D C 0.717 177.004 176.300 -0.023 0.000 1.271 2 D CA 0.866 54.861 54.000 -0.008 0.000 0.942 2 D CB 1.280 42.082 40.800 0.003 0.000 1.129 2 D HN 0.697 nan 8.370 nan 0.000 0.476 3 A N 1.427 124.214 122.820 -0.056 0.000 2.303 3 A HA 0.574 4.894 4.320 -0.000 0.000 0.317 3 A C -2.401 175.108 177.584 -0.126 0.000 1.149 3 A CA -1.198 50.784 52.037 -0.093 0.000 0.822 3 A CB 0.991 19.914 19.000 -0.127 0.000 1.131 3 A HN 0.301 nan 8.150 nan 0.000 0.493 4 P HA 0.367 nan 4.420 nan 0.000 0.277 4 P C -0.742 176.486 177.300 -0.119 0.000 1.240 4 P CA -0.109 62.972 63.100 -0.032 0.000 0.798 4 P CB 0.291 31.988 31.700 -0.005 0.000 0.979 5 F N 0.736 120.656 119.950 -0.050 0.000 2.406 5 F HA 0.182 4.709 4.527 -0.000 0.000 0.327 5 F C 1.789 177.548 175.800 -0.067 0.000 1.153 5 F CA 0.710 58.675 58.000 -0.058 0.000 1.218 5 F CB 0.714 39.708 39.000 -0.010 0.000 1.215 5 F HN 0.426 nan 8.300 nan 0.000 0.570 6 E N 0.304 120.561 120.200 0.096 0.000 2.568 6 E HA 0.324 4.674 4.350 -0.000 0.000 0.220 6 E C 0.235 176.864 176.600 0.048 0.000 0.869 6 E CA 0.127 56.547 56.400 0.035 0.000 1.268 6 E CB 1.212 30.880 29.700 -0.054 0.000 1.252 6 E HN 0.829 nan 8.360 nan 0.000 0.606 7 G N 1.132 109.980 108.800 0.079 0.000 2.479 7 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 7 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 7 G C -0.242 174.654 174.900 -0.007 0.000 1.295 7 G CA -0.602 44.530 45.100 0.053 0.000 0.922 7 G HN 0.032 nan 8.290 nan 0.000 0.582 8 R N 0.114 120.594 120.500 -0.034 0.000 2.246 8 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 8 R C 2.486 178.740 176.300 -0.078 0.000 0.984 8 R CA 0.832 56.868 56.100 -0.107 0.000 1.015 8 R CB 0.027 30.193 30.300 -0.223 0.000 0.930 8 R HN 0.555 nan 8.270 nan 0.000 0.475 9 K N 2.255 122.632 120.400 -0.039 0.000 2.020 9 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 9 K C 1.464 178.047 176.600 -0.028 0.000 1.050 9 K CA 1.784 58.057 56.287 -0.023 0.000 0.929 9 K CB 0.079 32.574 32.500 -0.009 0.000 0.714 9 K HN 0.037 nan 8.250 nan 0.000 0.443 10 K N 0.055 120.432 120.400 -0.038 0.000 2.103 10 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 10 K C 2.284 178.869 176.600 -0.026 0.000 1.052 10 K CA 1.402 57.666 56.287 -0.038 0.000 0.945 10 K CB -0.111 32.358 32.500 -0.053 0.000 0.722 10 K HN 0.284 nan 8.250 nan 0.000 0.443 11 C N 0.495 119.783 119.300 -0.021 0.000 2.413 11 C HA -0.087 4.373 4.460 -0.000 0.000 0.276 11 C C 2.686 177.718 174.990 0.069 0.000 1.248 11 C CA 0.864 59.917 59.018 0.058 0.000 1.742 11 C CB -0.834 26.917 27.740 0.019 0.000 2.017 11 C HN 0.391 nan 8.230 nan 0.000 0.481 12 S N 1.490 117.187 115.700 -0.005 0.000 2.423 12 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 12 S C 2.121 176.724 174.600 0.005 0.000 1.014 12 S CA 1.488 59.688 58.200 0.000 0.000 0.965 12 S CB -0.395 62.791 63.200 -0.023 0.000 0.785 12 S HN 0.877 nan 8.310 nan 0.000 0.495 13 S N 0.271 115.963 115.700 -0.013 0.000 2.406 13 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 13 S C 1.849 176.414 174.600 -0.059 0.000 1.020 13 S CA 0.859 59.044 58.200 -0.025 0.000 0.965 13 S CB -0.744 62.442 63.200 -0.023 0.000 0.798 13 S HN 0.563 nan 8.310 nan 0.000 0.488 14 C N 1.029 120.261 119.300 -0.113 0.000 2.563 14 C HA 0.316 4.776 4.460 -0.000 0.000 0.268 14 C C 0.762 175.526 174.990 -0.377 0.000 1.365 14 C CA -0.250 58.609 59.018 -0.264 0.000 1.754 14 C CB -1.111 26.389 27.740 -0.399 0.000 1.932 14 C HN 0.609 nan 8.230 nan 0.000 0.536 15 H N 0.378 119.442 119.070 -0.010 0.000 2.386 15 H HA 0.176 4.732 4.556 -0.000 0.000 0.232 15 H C 0.765 176.052 175.328 -0.069 0.000 1.416 15 H CA -0.144 55.883 56.048 -0.034 0.000 1.285 15 H CB 0.085 29.827 29.762 -0.033 0.000 1.625 15 H HN 0.489 nan 8.280 nan 0.000 0.521 16 K N 0.592 120.999 120.400 0.011 0.000 2.097 16 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 16 K C 2.074 178.630 176.600 -0.074 0.000 1.049 16 K CA 1.199 57.474 56.287 -0.021 0.000 0.933 16 K CB 0.352 32.832 32.500 -0.033 0.000 0.717 16 K HN 0.245 nan 8.250 nan 0.000 0.442 17 A N 1.455 124.159 122.820 -0.192 0.000 1.877 17 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 17 A C 2.094 179.525 177.584 -0.255 0.000 1.186 17 A CA 1.448 53.214 52.037 -0.452 0.000 0.620 17 A CB -0.417 17.927 19.000 -1.094 0.000 0.822 17 A HN 0.198 nan 8.150 nan 0.000 0.443 18 Q N -0.298 119.422 119.800 -0.133 0.000 2.119 18 Q HA 0.077 4.417 4.340 -0.000 0.000 0.201 18 Q C 2.300 178.298 176.000 -0.004 0.000 0.972 18 Q CA 1.694 57.442 55.803 -0.093 0.000 0.847 18 Q CB -0.570 27.921 28.738 -0.412 0.000 0.903 18 Q HN 0.647 nan 8.270 nan 0.000 0.433 19 A N 0.417 123.253 122.820 0.026 0.000 1.902 19 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 19 A C 2.065 179.802 177.584 0.254 0.000 1.181 19 A CA 1.474 53.600 52.037 0.149 0.000 0.623 19 A CB -0.546 18.502 19.000 0.079 0.000 0.818 19 A HN 0.342 nan 8.150 nan 0.000 0.443 20 Q N -0.282 119.601 119.800 0.138 0.000 2.124 20 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 20 Q C 2.356 178.444 176.000 0.146 0.000 0.977 20 Q CA 1.896 57.773 55.803 0.122 0.000 0.850 20 Q CB -0.170 28.600 28.738 0.054 0.000 0.901 20 Q HN 0.649 nan 8.270 nan 0.000 0.429 21 S N -0.621 115.191 115.700 0.188 0.000 2.377 21 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 21 S C 1.473 176.192 174.600 0.199 0.000 1.030 21 S CA 0.847 59.162 58.200 0.192 0.000 0.970 21 S CB -0.520 62.843 63.200 0.272 0.000 0.830 21 S HN 0.622 nan 8.310 nan 0.000 0.473 22 W N 2.449 123.821 121.300 0.120 0.000 2.350 22 W HA 0.003 4.663 4.660 -0.000 0.000 0.289 22 W C 2.061 178.638 176.519 0.097 0.000 1.215 22 W CA 1.476 58.906 57.345 0.141 0.000 1.236 22 W CB -0.224 29.319 29.460 0.138 0.000 1.130 22 W HN 0.147 nan 8.180 nan 0.000 0.541 23 K N 0.192 120.584 120.400 -0.014 0.000 2.280 23 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 23 K C 0.693 177.099 176.600 -0.323 0.000 1.047 23 K CA 1.524 57.642 56.287 -0.283 0.000 0.942 23 K CB -0.360 32.173 32.500 0.055 0.000 0.739 23 K HN 0.182 nan 8.250 nan 0.000 0.457 24 D N 0.535 120.815 120.400 -0.200 0.000 2.339 24 D HA -0.029 4.611 4.640 -0.000 0.000 0.217 24 D C 0.562 176.741 176.300 -0.202 0.000 1.050 24 D CA 0.269 54.173 54.000 -0.160 0.000 0.856 24 D CB 0.327 41.082 40.800 -0.075 0.000 0.922 24 D HN 0.296 nan 8.370 nan 0.000 0.518 25 T N -2.806 111.565 114.554 -0.305 0.000 2.899 25 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 25 T C 1.524 176.049 174.700 -0.292 0.000 1.004 25 T CA -0.335 61.603 62.100 -0.270 0.000 1.043 25 T CB 2.083 70.809 68.868 -0.236 0.000 1.013 25 T HN -0.102 nan 8.240 nan 0.000 0.518 26 A N 0.442 123.111 122.820 -0.252 0.000 1.933 26 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 26 A C 2.064 179.520 177.584 -0.212 0.000 1.175 26 A CA 1.825 53.723 52.037 -0.231 0.000 0.628 26 A CB -1.483 17.369 19.000 -0.246 0.000 0.814 26 A HN 1.068 nan 8.150 nan 0.000 0.444 27 H N -0.629 118.356 119.070 -0.142 0.000 2.352 27 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 27 H C 2.434 177.682 175.328 -0.134 0.000 1.097 27 H CA 1.280 57.284 56.048 -0.073 0.000 1.311 27 H CB -0.017 29.796 29.762 0.085 0.000 1.377 27 H HN 0.558 nan 8.280 nan 0.000 0.504 28 A N 0.834 123.426 122.820 -0.380 0.000 2.015 28 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 28 A C 1.704 179.147 177.584 -0.235 0.000 1.163 28 A CA 1.297 52.952 52.037 -0.637 0.000 0.646 28 A CB -0.057 18.017 19.000 -1.542 0.000 0.806 28 A HN 0.347 nan 8.150 nan 0.000 0.448 29 K N -0.256 120.034 120.400 -0.183 0.000 2.410 29 K HA 0.396 4.716 4.320 -0.000 0.000 0.200 29 K C 1.570 178.156 176.600 -0.024 0.000 1.023 29 K CA 0.352 56.583 56.287 -0.093 0.000 1.149 29 K CB 0.199 32.633 32.500 -0.110 0.000 0.859 29 K HN 0.363 nan 8.250 nan 0.000 0.514 30 A N 1.172 123.998 122.820 0.010 0.000 1.978 30 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 30 A C 2.093 179.796 177.584 0.199 0.000 1.170 30 A CA 1.464 53.558 52.037 0.095 0.000 0.636 30 A CB -0.267 18.745 19.000 0.019 0.000 0.810 30 A HN 0.318 nan 8.150 nan 0.000 0.448 31 M N -0.299 119.355 119.600 0.090 0.000 2.394 31 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 31 M C 1.377 177.687 176.300 0.016 0.000 1.073 31 M CA 1.321 56.643 55.300 0.037 0.000 1.111 31 M CB -0.392 32.222 32.600 0.023 0.000 1.401 31 M HN 0.342 nan 8.290 nan 0.000 0.448 32 E N -0.449 119.763 120.200 0.020 0.000 2.153 32 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 32 E C 2.002 178.600 176.600 -0.003 0.000 0.988 32 E CA 1.291 57.694 56.400 0.005 0.000 0.811 32 E CB -0.496 29.200 29.700 -0.006 0.000 0.746 32 E HN 0.510 nan 8.360 nan 0.000 0.466 33 S N 0.817 116.515 115.700 -0.004 0.000 2.447 33 S HA -0.011 4.459 4.470 -0.000 0.000 0.233 33 S C 1.883 176.448 174.600 -0.058 0.000 1.006 33 S CA 0.481 58.664 58.200 -0.028 0.000 0.957 33 S CB -0.042 63.151 63.200 -0.011 0.000 0.773 33 S HN 0.233 nan 8.310 nan 0.000 0.507 34 L N 0.431 121.601 121.223 -0.087 0.000 2.554 34 L HA 0.134 4.474 4.340 -0.000 0.000 0.226 34 L C 0.561 177.468 176.870 0.061 0.000 1.137 34 L CA 0.443 55.245 54.840 -0.063 0.000 0.863 34 L CB -0.223 41.746 42.059 -0.150 0.000 0.985 34 L HN 0.105 nan 8.230 nan 0.000 0.451 35 K N 1.059 121.479 120.400 0.034 0.000 2.154 35 K HA 0.252 4.572 4.320 -0.000 0.000 0.264 35 K C -2.252 174.379 176.600 0.052 0.000 1.008 35 K CA -1.952 54.357 56.287 0.037 0.000 0.937 35 K CB 0.390 32.902 32.500 0.020 0.000 1.002 35 K HN -0.223 nan 8.250 nan 0.000 0.469 36 P HA -0.057 nan 4.420 nan 0.000 0.265 36 P C -0.629 176.688 177.300 0.028 0.000 1.193 36 P CA 0.272 63.388 63.100 0.026 0.000 0.765 36 P CB 0.332 32.029 31.700 -0.005 0.000 0.823 37 N N -1.461 117.262 118.700 0.037 0.000 2.828 37 N HA -0.120 4.620 4.740 -0.000 0.000 0.248 37 N C -0.594 174.932 175.510 0.026 0.000 1.044 37 N CA 0.667 53.735 53.050 0.029 0.000 0.851 37 N CB -1.637 36.860 38.487 0.017 0.000 1.136 37 N HN 0.213 nan 8.380 nan 0.000 0.572 38 V N 1.416 121.348 119.914 0.030 0.000 2.472 38 V HA 0.258 4.378 4.120 -0.000 0.000 0.290 38 V C 1.066 177.171 176.094 0.019 0.000 1.037 38 V CA -0.487 61.823 62.300 0.017 0.000 0.908 38 V CB 1.703 33.531 31.823 0.009 0.000 0.985 38 V HN 0.208 nan 8.190 nan 0.000 0.454 39 K N 2.906 123.310 120.400 0.008 0.000 3.150 39 K HA -0.225 4.095 4.320 -0.000 0.000 0.267 39 K C 1.195 177.818 176.600 0.039 0.000 1.028 39 K CA 0.491 56.783 56.287 0.007 0.000 0.753 39 K CB -0.795 31.689 32.500 -0.027 0.000 1.288 39 K HN 0.722 nan 8.250 nan 0.000 0.473 40 K N 0.796 121.221 120.400 0.041 0.000 2.063 40 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 40 K C 1.954 178.592 176.600 0.064 0.000 1.048 40 K CA 1.859 58.179 56.287 0.055 0.000 0.928 40 K CB -0.010 32.515 32.500 0.041 0.000 0.713 40 K HN 0.469 nan 8.250 nan 0.000 0.442 41 E N 0.916 121.149 120.200 0.055 0.000 2.047 41 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 41 E C 1.966 178.626 176.600 0.099 0.000 0.987 41 E CA 1.084 57.521 56.400 0.062 0.000 0.799 41 E CB -0.055 29.672 29.700 0.044 0.000 0.752 41 E HN 0.293 nan 8.360 nan 0.000 0.449 42 A N 1.114 124.004 122.820 0.116 0.000 1.902 42 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 42 A C 2.053 179.827 177.584 0.316 0.000 1.181 42 A CA 1.750 53.916 52.037 0.217 0.000 0.623 42 A CB -0.393 18.690 19.000 0.139 0.000 0.818 42 A HN 0.183 nan 8.150 nan 0.000 0.443 43 K N -0.540 119.996 120.400 0.227 0.000 2.057 43 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 43 K C 2.349 179.016 176.600 0.111 0.000 1.049 43 K CA 1.607 58.014 56.287 0.201 0.000 0.931 43 K CB -0.206 32.385 32.500 0.151 0.000 0.714 43 K HN 0.603 nan 8.250 nan 0.000 0.440 44 Q N 0.730 120.588 119.800 0.097 0.000 2.084 44 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 44 Q C 2.116 178.147 176.000 0.052 0.000 0.978 44 Q CA 1.420 57.261 55.803 0.063 0.000 0.844 44 Q CB -0.084 28.687 28.738 0.055 0.000 0.898 44 Q HN 0.214 nan 8.270 nan 0.000 0.426 45 K N 0.431 120.879 120.400 0.081 0.000 2.152 45 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 45 K C 1.518 178.133 176.600 0.025 0.000 1.048 45 K CA 1.241 57.572 56.287 0.073 0.000 0.933 45 K CB -0.033 32.544 32.500 0.129 0.000 0.721 45 K HN 0.150 nan 8.250 nan 0.000 0.447 46 A N 0.422 123.231 122.820 -0.019 0.000 2.307 46 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 46 A C -0.177 177.311 177.584 -0.161 0.000 1.228 46 A CA 0.053 51.968 52.037 -0.203 0.000 0.857 46 A CB 0.083 18.710 19.000 -0.620 0.000 0.897 46 A HN 0.277 nan 8.150 nan 0.000 0.495 47 K N -1.187 119.174 120.400 -0.064 0.000 3.129 47 K HA -0.166 4.154 4.320 -0.000 0.000 0.273 47 K C -0.226 176.363 176.600 -0.017 0.000 1.123 47 K CA 0.694 56.962 56.287 -0.031 0.000 0.800 47 K CB -2.585 29.895 32.500 -0.035 0.000 1.238 47 K HN 0.580 nan 8.250 nan 0.000 0.492 48 L N 0.064 121.281 121.223 -0.011 0.000 2.448 48 L HA 0.329 4.669 4.340 -0.000 0.000 0.258 48 L C 0.815 177.762 176.870 0.130 0.000 1.104 48 L CA -0.901 53.971 54.840 0.053 0.000 0.800 48 L CB 0.554 42.595 42.059 -0.030 0.000 1.241 48 L HN -0.058 nan 8.230 nan 0.000 0.472 49 D N 1.495 122.040 120.400 0.243 0.000 2.347 49 D HA 0.146 4.786 4.640 -0.000 0.000 0.235 49 D C -1.666 174.749 176.300 0.192 0.000 1.149 49 D CA -2.086 52.011 54.000 0.161 0.000 0.850 49 D CB 1.478 42.330 40.800 0.086 0.000 1.061 49 D HN 0.165 nan 8.370 nan 0.000 0.487 50 P HA -0.066 nan 4.420 nan 0.000 0.222 50 P C 0.597 177.945 177.300 0.080 0.000 1.147 50 P CA 0.564 63.728 63.100 0.107 0.000 0.790 50 P CB 0.354 32.096 31.700 0.071 0.000 0.780 51 A N -0.900 121.947 122.820 0.045 0.000 2.348 51 A HA 0.117 4.437 4.320 -0.000 0.000 0.224 51 A C 1.184 178.746 177.584 -0.037 0.000 1.227 51 A CA -0.191 51.851 52.037 0.008 0.000 0.885 51 A CB -0.513 18.485 19.000 -0.002 0.000 0.933 51 A HN 0.109 nan 8.150 nan 0.000 0.506 52 K N 0.998 121.348 120.400 -0.082 0.000 2.237 52 K HA 0.150 4.470 4.320 -0.000 0.000 0.270 52 K C -1.096 175.335 176.600 -0.281 0.000 1.015 52 K CA -0.433 55.689 56.287 -0.276 0.000 0.949 52 K CB 0.436 32.574 32.500 -0.603 0.000 0.976 52 K HN 0.086 nan 8.250 nan 0.000 0.472 53 D N 3.524 123.765 120.400 -0.266 0.000 2.380 53 D HA 0.053 4.693 4.640 -0.000 0.000 0.230 53 D C -0.645 175.525 176.300 -0.216 0.000 1.154 53 D CA 0.005 53.913 54.000 -0.153 0.000 0.859 53 D CB 0.212 40.958 40.800 -0.091 0.000 1.045 53 D HN 0.511 nan 8.370 nan 0.000 0.495 54 Y N 1.372 121.642 120.300 -0.050 0.000 2.493 54 Y HA 0.030 4.580 4.550 -0.000 0.000 0.275 54 Y C 2.323 178.169 175.900 -0.090 0.000 1.183 54 Y CA 0.110 58.166 58.100 -0.073 0.000 1.258 54 Y CB 0.452 38.852 38.460 -0.101 0.000 1.108 54 Y HN 0.425 nan 8.280 nan 0.000 0.521 55 T N -2.913 111.672 114.554 0.052 0.000 3.072 55 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 55 T C 1.081 175.803 174.700 0.037 0.000 1.127 55 T CA 0.991 63.105 62.100 0.024 0.000 1.107 55 T CB -0.028 68.860 68.868 0.032 0.000 0.910 55 T HN 0.399 nan 8.240 nan 0.000 0.513 56 Q N 0.510 120.332 119.800 0.036 0.000 2.135 56 Q HA 0.236 4.576 4.340 -0.000 0.000 0.231 56 Q C -0.760 175.265 176.000 0.042 0.000 0.817 56 Q CA -0.379 55.455 55.803 0.051 0.000 1.073 56 Q CB 0.697 29.460 28.738 0.042 0.000 1.176 56 Q HN 0.351 nan 8.270 nan 0.000 0.478 57 D N 1.878 122.298 120.400 0.033 0.000 2.313 57 D HA 0.028 4.668 4.640 -0.000 0.000 0.239 57 D C 0.884 177.188 176.300 0.006 0.000 1.142 57 D CA -0.112 53.918 54.000 0.050 0.000 0.847 57 D CB 1.117 41.998 40.800 0.134 0.000 1.082 57 D HN 0.164 nan 8.370 nan 0.000 0.480 58 K N 2.397 122.827 120.400 0.050 0.000 2.442 58 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 58 K C 0.106 176.730 176.600 0.040 0.000 1.044 58 K CA 0.785 57.119 56.287 0.078 0.000 0.948 58 K CB 0.292 32.924 32.500 0.219 0.000 0.762 58 K HN 0.161 nan 8.250 nan 0.000 0.472 59 D N 0.240 120.656 120.400 0.027 0.000 2.349 59 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 59 D C 0.831 177.108 176.300 -0.038 0.000 1.029 59 D CA 0.397 54.403 54.000 0.009 0.000 0.879 59 D CB 0.289 41.104 40.800 0.025 0.000 0.906 59 D HN 0.378 nan 8.370 nan 0.000 0.528 60 C N -1.145 118.100 119.300 -0.091 0.000 3.264 60 C HA 0.032 4.492 4.460 -0.000 0.000 0.555 60 C C 2.589 177.449 174.990 -0.216 0.000 1.349 60 C CA -0.039 58.886 59.018 -0.155 0.000 2.522 60 C CB -0.467 27.145 27.740 -0.214 0.000 3.588 60 C HN 0.256 nan 8.230 nan 0.000 0.547 61 V N 1.600 121.316 119.914 -0.329 0.000 2.594 61 V HA 0.090 4.210 4.120 -0.000 0.000 0.253 61 V C 2.104 177.866 176.094 -0.552 0.000 1.069 61 V CA 2.643 64.667 62.300 -0.460 0.000 1.082 61 V CB -1.568 29.922 31.823 -0.555 0.000 0.680 61 V HN 0.461 nan 8.190 nan 0.000 0.469 62 G N -0.944 107.479 108.800 -0.628 0.000 2.470 62 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 62 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 62 G C 1.251 176.091 174.900 -0.101 0.000 1.121 62 G CA 1.266 46.154 45.100 -0.354 0.000 0.766 62 G HN 0.638 nan 8.290 nan 0.000 0.553 63 C N -0.121 119.147 119.300 -0.054 0.000 2.855 63 C HA 0.360 4.820 4.460 -0.000 0.000 0.279 63 C C 1.215 176.089 174.990 -0.193 0.000 1.270 63 C CA -0.548 58.422 59.018 -0.079 0.000 1.702 63 C CB -0.991 26.702 27.740 -0.078 0.000 1.949 63 C HN 0.515 nan 8.230 nan 0.000 0.618 64 H N -0.276 118.678 119.070 -0.193 0.000 2.674 64 H HA 0.319 4.875 4.556 -0.000 0.000 0.274 64 H C 0.293 175.493 175.328 -0.214 0.000 1.121 64 H CA 0.460 56.406 56.048 -0.170 0.000 1.132 64 H CB 0.931 30.584 29.762 -0.182 0.000 1.606 64 H HN 0.400 nan 8.280 nan 0.000 0.558 65 V N -2.519 117.282 119.914 -0.189 0.000 3.182 65 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 65 V C -0.951 175.060 176.094 -0.138 0.000 1.240 65 V CA -1.217 60.921 62.300 -0.270 0.000 1.063 65 V CB 2.854 34.202 31.823 -0.793 0.000 1.076 65 V HN -0.168 nan 8.190 nan 0.000 0.446 66 D N 1.177 121.528 120.400 -0.083 0.000 2.264 66 D HA 0.551 5.191 4.640 -0.000 0.000 0.250 66 D C 1.054 177.110 176.300 -0.407 0.000 1.113 66 D CA 1.381 55.301 54.000 -0.133 0.000 0.871 66 D CB 1.125 41.920 40.800 -0.008 0.000 1.167 66 D HN 1.632 nan 8.370 nan 0.000 0.447 67 G N 2.438 110.764 108.800 -0.791 0.000 2.221 67 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 67 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 67 G C 0.194 174.873 174.900 -0.367 0.000 1.041 67 G CA -0.281 44.060 45.100 -1.265 0.000 0.807 67 G HN 0.438 nan 8.290 nan 0.000 0.502 68 F N 0.911 120.712 119.950 -0.248 0.000 2.578 68 F HA 0.431 4.958 4.527 -0.000 0.000 0.376 68 F C 1.531 177.298 175.800 -0.054 0.000 1.085 68 F CA 0.823 58.778 58.000 -0.075 0.000 1.260 68 F CB 0.745 39.722 39.000 -0.037 0.000 1.095 68 F HN 1.088 nan 8.300 nan 0.000 0.573 69 G N 3.825 112.262 108.800 -0.605 0.000 2.168 69 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 69 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 69 G C 0.028 174.822 174.900 -0.176 0.000 0.977 69 G CA 0.350 45.180 45.100 -0.451 0.000 0.659 69 G HN 0.710 nan 8.290 nan 0.000 0.533 70 Q N -0.098 119.635 119.800 -0.111 0.000 2.351 70 Q HA 0.468 4.808 4.340 -0.000 0.000 0.273 70 Q C 0.209 176.246 176.000 0.061 0.000 1.077 70 Q CA -1.001 54.815 55.803 0.022 0.000 0.843 70 Q CB 1.479 30.297 28.738 0.134 0.000 1.367 70 Q HN 0.505 nan 8.270 nan 0.000 0.449 71 K N -0.217 120.252 120.400 0.116 0.000 2.451 71 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 71 K C 0.635 177.341 176.600 0.176 0.000 1.020 71 K CA 0.708 57.055 56.287 0.099 0.000 1.008 71 K CB 0.059 32.600 32.500 0.068 0.000 0.917 71 K HN 0.873 nan 8.250 nan 0.000 0.478 72 G N 2.067 110.931 108.800 0.106 0.000 2.184 72 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 72 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 72 G C 0.481 175.456 174.900 0.125 0.000 0.975 72 G CA 0.074 45.245 45.100 0.119 0.000 0.642 72 G HN 1.039 nan 8.290 nan 0.000 0.536 73 G N -1.207 107.626 108.800 0.055 0.000 2.588 73 G HA2 0.503 4.463 3.960 -0.000 0.000 0.281 73 G HA3 0.503 4.463 3.960 -0.000 0.000 0.281 73 G C 0.000 174.919 174.900 0.031 0.000 1.236 73 G CA -0.288 44.758 45.100 -0.088 0.000 0.969 73 G HN 0.695 nan 8.290 nan 0.000 0.504 74 Y N 0.682 120.950 120.300 -0.053 0.000 2.712 74 Y HA 0.308 4.858 4.550 -0.000 0.000 0.333 74 Y C 1.046 177.037 175.900 0.151 0.000 1.225 74 Y CA 0.918 59.053 58.100 0.059 0.000 1.499 74 Y CB 0.475 38.987 38.460 0.087 0.000 1.288 74 Y HN 0.581 nan 8.280 nan 0.000 0.575 75 T N 3.463 117.901 114.554 -0.193 0.000 2.893 75 T HA 0.394 4.744 4.350 -0.000 0.000 0.291 75 T C 0.705 175.279 174.700 -0.209 0.000 1.028 75 T CA -0.813 61.272 62.100 -0.025 0.000 0.995 75 T CB 1.199 70.035 68.868 -0.053 0.000 1.051 75 T HN 0.694 nan 8.240 nan 0.000 0.470 76 I N 0.883 121.522 120.570 0.115 0.000 2.394 76 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 76 I C 2.709 178.815 176.117 -0.019 0.000 1.136 76 I CA 1.190 62.541 61.300 0.086 0.000 1.425 76 I CB -0.150 37.966 38.000 0.194 0.000 1.079 76 I HN 0.802 nan 8.210 nan 0.000 0.425 77 E N -0.342 119.848 120.200 -0.018 0.000 2.150 77 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 77 E C 0.761 177.321 176.600 -0.067 0.000 0.985 77 E CA 0.736 57.117 56.400 -0.031 0.000 0.814 77 E CB 0.187 29.875 29.700 -0.020 0.000 0.752 77 E HN 0.132 nan 8.360 nan 0.000 0.466 78 S N 0.855 116.483 115.700 -0.120 0.000 2.293 78 S HA 0.193 4.663 4.470 -0.000 0.000 0.154 78 S C -2.737 171.721 174.600 -0.237 0.000 1.602 78 S CA -1.221 56.901 58.200 -0.128 0.000 1.260 78 S CB 0.891 64.039 63.200 -0.087 0.000 1.270 78 S HN -0.052 nan 8.310 nan 0.000 0.416 79 P HA 0.246 nan 4.420 nan 0.000 0.280 79 P C -0.810 176.354 177.300 -0.227 0.000 1.300 79 P CA -0.377 62.388 63.100 -0.559 0.000 0.785 79 P CB 0.360 31.787 31.700 -0.455 0.000 0.874 80 K N 5.321 125.617 120.400 -0.174 0.000 2.297 80 K HA 0.152 4.472 4.320 -0.000 0.000 0.286 80 K C -1.720 174.944 176.600 0.107 0.000 1.053 80 K CA -1.577 54.708 56.287 -0.003 0.000 0.940 80 K CB 0.583 33.094 32.500 0.018 0.000 1.019 80 K HN 0.219 nan 8.250 nan 0.000 0.475 81 P HA -0.216 nan 4.420 nan 0.000 0.216 81 P C 1.192 178.577 177.300 0.142 0.000 1.150 81 P CA 1.561 64.737 63.100 0.127 0.000 0.843 81 P CB 0.049 31.803 31.700 0.090 0.000 0.787 82 M N -3.201 116.464 119.600 0.107 0.000 2.686 82 M HA 0.049 4.529 4.480 -0.000 0.000 0.246 82 M C 0.737 177.102 176.300 0.109 0.000 1.096 82 M CA 1.679 57.035 55.300 0.094 0.000 1.076 82 M CB -0.610 32.021 32.600 0.053 0.000 1.504 82 M HN -0.103 nan 8.290 nan 0.000 0.524 83 L N 0.032 121.357 121.223 0.169 0.000 3.016 83 L HA 0.308 4.648 4.340 -0.000 0.000 0.267 83 L C -0.102 176.914 176.870 0.242 0.000 1.182 83 L CA -0.333 54.629 54.840 0.204 0.000 0.997 83 L CB 0.697 42.909 42.059 0.256 0.000 1.354 83 L HN 0.122 nan 8.230 nan 0.000 0.569 84 T N 0.910 115.611 114.554 0.244 0.000 2.817 84 T HA 0.584 4.934 4.350 -0.000 0.000 0.293 84 T C 0.415 175.212 174.700 0.162 0.000 0.964 84 T CA 0.407 62.613 62.100 0.176 0.000 1.085 84 T CB 1.358 70.364 68.868 0.230 0.000 0.921 84 T HN 0.461 nan 8.240 nan 0.000 0.502 85 G N 1.495 110.346 108.800 0.085 0.000 2.730 85 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 85 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 85 G C -0.707 174.318 174.900 0.207 0.000 1.343 85 G CA -1.000 44.202 45.100 0.170 0.000 0.826 85 G HN 0.782 nan 8.290 nan 0.000 0.582 86 V N 2.559 122.622 119.914 0.249 0.000 2.372 86 V HA 0.606 4.726 4.120 -0.000 0.000 0.261 86 V C 1.406 177.753 176.094 0.421 0.000 1.055 86 V CA 0.911 63.329 62.300 0.197 0.000 0.930 86 V CB 0.354 32.233 31.823 0.093 0.000 1.031 86 V HN 1.412 nan 8.190 nan 0.000 0.479 87 G N 2.415 111.358 108.800 0.238 0.000 2.828 87 G HA2 0.282 4.242 3.960 -0.000 0.000 0.244 87 G HA3 0.282 4.242 3.960 -0.000 0.000 0.244 87 G C 1.151 175.983 174.900 -0.113 0.000 1.365 87 G CA 0.138 45.220 45.100 -0.030 0.000 1.041 87 G HN 0.642 nan 8.290 nan 0.000 0.560 88 C N -0.626 118.498 119.300 -0.292 0.000 2.413 88 C HA -0.036 4.424 4.460 -0.000 0.000 0.276 88 C C 2.625 177.711 174.990 0.160 0.000 1.236 88 C CA 1.127 60.115 59.018 -0.049 0.000 1.735 88 C CB -1.042 26.636 27.740 -0.104 0.000 2.031 88 C HN 0.810 nan 8.230 nan 0.000 0.474 89 E N 0.837 121.121 120.200 0.142 0.000 2.274 89 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 89 E C 2.208 178.982 176.600 0.291 0.000 0.996 89 E CA 0.788 57.311 56.400 0.205 0.000 0.840 89 E CB -0.136 29.688 29.700 0.207 0.000 0.772 89 E HN 0.540 nan 8.360 nan 0.000 0.491 90 S N -0.109 115.741 115.700 0.250 0.000 2.419 90 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 90 S C 1.793 176.463 174.600 0.116 0.000 1.016 90 S CA 0.711 59.028 58.200 0.195 0.000 0.974 90 S CB -0.026 63.220 63.200 0.077 0.000 0.786 90 S HN 0.417 nan 8.310 nan 0.000 0.492 91 C N -0.596 118.746 119.300 0.069 0.000 2.487 91 C HA 0.218 4.678 4.460 -0.000 0.000 0.311 91 C C 2.056 177.079 174.990 0.055 0.000 1.367 91 C CA -0.265 58.773 59.018 0.033 0.000 1.865 91 C CB -0.858 26.780 27.740 -0.169 0.000 2.277 91 C HN 0.596 nan 8.230 nan 0.000 0.521 92 H N 0.881 120.078 119.070 0.211 0.000 2.539 92 H HA 0.292 4.848 4.556 -0.000 0.000 0.267 92 H C 1.298 176.628 175.328 0.004 0.000 0.982 92 H CA 1.289 57.400 56.048 0.105 0.000 1.146 92 H CB -0.148 29.694 29.762 0.133 0.000 1.382 92 H HN 0.603 nan 8.280 nan 0.000 0.577 93 G N 1.728 110.601 108.800 0.122 0.000 2.663 93 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 93 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 93 G C -2.937 171.894 174.900 -0.115 0.000 1.246 93 G CA -1.007 44.104 45.100 0.018 0.000 0.795 93 G HN -0.050 nan 8.290 nan 0.000 0.627 94 P HA 0.277 nan 4.420 nan 0.000 0.267 94 P C 0.898 177.799 177.300 -0.665 0.000 1.205 94 P CA 0.924 63.404 63.100 -1.034 0.000 0.765 94 P CB 0.956 31.869 31.700 -1.312 0.000 0.828 95 G N 2.852 111.181 108.800 -0.786 0.000 3.277 95 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.243 95 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.243 95 G C 1.400 175.792 174.900 -0.847 0.000 1.107 95 G CA -0.194 44.105 45.100 -1.335 0.000 0.771 95 G HN 0.438 nan 8.290 nan 0.000 0.544 96 R N 0.609 120.822 120.500 -0.480 0.000 2.105 96 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 96 R C 1.851 178.001 176.300 -0.250 0.000 1.135 96 R CA 1.778 57.700 56.100 -0.295 0.000 0.967 96 R CB 0.011 30.208 30.300 -0.173 0.000 0.861 96 R HN 0.213 nan 8.270 nan 0.000 0.442 97 N N -0.336 118.222 118.700 -0.237 0.000 2.368 97 N HA -0.069 4.671 4.740 -0.000 0.000 0.176 97 N C 1.326 176.816 175.510 -0.034 0.000 1.021 97 N CA 0.989 53.979 53.050 -0.101 0.000 0.888 97 N CB -0.111 38.353 38.487 -0.038 0.000 0.995 97 N HN 0.343 nan 8.380 nan 0.000 0.437 98 F N 1.831 121.717 119.950 -0.107 0.000 2.569 98 F HA 0.290 4.817 4.527 -0.000 0.000 0.295 98 F C 2.050 177.735 175.800 -0.192 0.000 1.115 98 F CA -0.135 57.801 58.000 -0.107 0.000 1.450 98 F CB -0.552 38.381 39.000 -0.112 0.000 1.107 98 F HN -0.110 nan 8.300 nan 0.000 0.563 99 R N 1.042 121.363 120.500 -0.299 0.000 2.120 99 R HA 0.033 4.373 4.340 -0.000 0.000 0.234 99 R C 2.245 178.531 176.300 -0.024 0.000 1.123 99 R CA 1.572 57.517 56.100 -0.259 0.000 0.975 99 R CB -1.662 28.440 30.300 -0.329 0.000 0.866 99 R HN 0.317 nan 8.270 nan 0.000 0.446 100 G N 0.657 109.459 108.800 0.004 0.000 2.422 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 100 G C 0.592 175.583 174.900 0.152 0.000 1.140 100 G CA 0.849 45.987 45.100 0.063 0.000 0.775 100 G HN 0.308 nan 8.290 nan 0.000 0.545 101 D N -0.365 120.168 120.400 0.222 0.000 2.178 101 D HA -0.008 4.632 4.640 -0.000 0.000 0.202 101 D C 2.103 178.701 176.300 0.496 0.000 0.974 101 D CA 0.603 54.795 54.000 0.319 0.000 0.841 101 D CB -0.221 40.782 40.800 0.339 0.000 0.953 101 D HN 0.502 nan 8.370 nan 0.000 0.478 102 H N -0.385 118.876 119.070 0.318 0.000 2.353 102 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 102 H C 2.200 177.674 175.328 0.243 0.000 1.090 102 H CA 0.775 57.060 56.048 0.395 0.000 1.327 102 H CB 0.320 30.287 29.762 0.342 0.000 1.383 102 H HN 0.009 nan 8.280 nan 0.000 0.508 103 R N 1.182 121.856 120.500 0.290 0.000 2.062 103 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 103 R C 1.937 178.320 176.300 0.138 0.000 1.136 103 R CA 1.129 57.325 56.100 0.160 0.000 0.948 103 R CB 0.186 30.548 30.300 0.102 0.000 0.845 103 R HN 0.095 nan 8.270 nan 0.000 0.430 104 K N 0.290 120.779 120.400 0.149 0.000 2.057 104 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 104 K C 2.118 178.784 176.600 0.110 0.000 1.050 104 K CA 1.389 57.746 56.287 0.116 0.000 0.935 104 K CB -0.404 32.164 32.500 0.113 0.000 0.715 104 K HN 0.096 nan 8.250 nan 0.000 0.439 105 S N 0.386 116.172 115.700 0.144 0.000 2.406 105 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 105 S C 2.026 176.620 174.600 -0.010 0.000 1.020 105 S CA 1.169 59.397 58.200 0.048 0.000 0.965 105 S CB -0.340 62.863 63.200 0.006 0.000 0.798 105 S HN 0.552 nan 8.310 nan 0.000 0.488 106 G N 1.148 109.969 108.800 0.035 0.000 2.418 106 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 106 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 106 G C 1.324 176.284 174.900 0.101 0.000 1.158 106 G CA 0.516 45.644 45.100 0.047 0.000 0.771 106 G HN 0.462 nan 8.290 nan 0.000 0.545 107 Q N 0.131 119.980 119.800 0.081 0.000 2.084 107 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 107 Q C 3.014 179.049 176.000 0.058 0.000 0.978 107 Q CA 1.197 57.039 55.803 0.065 0.000 0.844 107 Q CB -0.249 28.520 28.738 0.052 0.000 0.898 107 Q HN 0.471 nan 8.270 nan 0.000 0.426 108 A N 0.433 123.290 122.820 0.063 0.000 1.902 108 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 108 A C 1.859 179.472 177.584 0.049 0.000 1.181 108 A CA 1.179 53.243 52.037 0.046 0.000 0.623 108 A CB -0.762 18.266 19.000 0.047 0.000 0.818 108 A HN 0.452 nan 8.150 nan 0.000 0.443 109 F N 0.639 120.549 119.950 -0.067 0.000 2.113 109 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 109 F C 2.230 178.004 175.800 -0.043 0.000 1.103 109 F CA 2.101 60.057 58.000 -0.072 0.000 1.248 109 F CB -0.251 38.680 39.000 -0.115 0.000 0.999 109 F HN 0.421 nan 8.300 nan 0.000 0.475 110 E N -0.033 120.200 120.200 0.055 0.000 2.110 110 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 110 E C 1.859 178.399 176.600 -0.099 0.000 0.988 110 E CA 1.266 57.651 56.400 -0.025 0.000 0.804 110 E CB 0.045 29.779 29.700 0.056 0.000 0.745 110 E HN 0.202 nan 8.360 nan 0.000 0.458 111 K N -0.357 120.001 120.400 -0.070 0.000 2.262 111 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 111 K C 1.724 178.266 176.600 -0.097 0.000 1.049 111 K CA 1.160 57.407 56.287 -0.067 0.000 0.979 111 K CB 0.715 33.196 32.500 -0.031 0.000 0.773 111 K HN 0.199 nan 8.250 nan 0.000 0.474 112 S N -2.291 113.329 115.700 -0.134 0.000 2.911 112 S HA 0.259 4.729 4.470 -0.000 0.000 0.261 112 S C 1.063 175.545 174.600 -0.198 0.000 1.021 112 S CA 0.379 58.499 58.200 -0.134 0.000 1.222 112 S CB 0.609 63.766 63.200 -0.073 0.000 1.171 112 S HN 0.274 nan 8.310 nan 0.000 0.669 113 G N 1.782 110.353 108.800 -0.381 0.000 2.155 113 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 113 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 113 G C -0.051 174.746 174.900 -0.172 0.000 0.983 113 G CA 0.577 45.353 45.100 -0.540 0.000 0.676 113 G HN 0.852 nan 8.290 nan 0.000 0.528 114 K N 0.832 121.205 120.400 -0.046 0.000 2.350 114 K HA 0.522 4.842 4.320 -0.000 0.000 0.279 114 K C 0.718 177.414 176.600 0.161 0.000 1.027 114 K CA -0.048 56.268 56.287 0.049 0.000 0.969 114 K CB 0.365 32.880 32.500 0.025 0.000 0.954 114 K HN 0.278 nan 8.250 nan 0.000 0.474 115 K N 1.856 122.322 120.400 0.110 0.000 2.139 115 K HA 0.372 4.692 4.320 -0.000 0.000 0.243 115 K C -0.750 175.842 176.600 -0.014 0.000 0.983 115 K CA -0.838 55.472 56.287 0.039 0.000 0.890 115 K CB 1.897 34.417 32.500 0.034 0.000 1.090 115 K HN 0.550 nan 8.250 nan 0.000 0.445 116 T N 2.729 117.237 114.554 -0.077 0.000 2.861 116 T HA 0.348 4.698 4.350 -0.000 0.000 0.287 116 T C -2.701 172.091 174.700 0.153 0.000 1.003 116 T CA -1.709 60.423 62.100 0.053 0.000 0.977 116 T CB 1.832 70.764 68.868 0.108 0.000 0.996 116 T HN 0.281 nan 8.240 nan 0.000 0.448 117 P HA 0.290 nan 4.420 nan 0.000 0.271 117 P C 0.624 177.958 177.300 0.056 0.000 1.216 117 P CA -0.332 62.804 63.100 0.059 0.000 0.771 117 P CB 0.709 32.419 31.700 0.016 0.000 0.864 118 R N 2.390 122.838 120.500 -0.088 0.000 2.193 118 R HA -0.173 4.167 4.340 -0.000 0.000 0.229 118 R C 1.975 178.114 176.300 -0.268 0.000 1.110 118 R CA 1.225 57.120 56.100 -0.340 0.000 0.988 118 R CB -0.208 29.626 30.300 -0.777 0.000 0.871 118 R HN 0.519 nan 8.270 nan 0.000 0.458 119 K N 1.056 121.360 120.400 -0.159 0.000 2.103 119 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 119 K C 0.981 177.569 176.600 -0.019 0.000 1.048 119 K CA 2.003 58.239 56.287 -0.085 0.000 0.930 119 K CB 0.044 32.511 32.500 -0.055 0.000 0.716 119 K HN 0.024 nan 8.250 nan 0.000 0.444 120 D N 0.801 121.207 120.400 0.010 0.000 2.144 120 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 120 D C 1.902 178.240 176.300 0.063 0.000 0.984 120 D CA 1.038 55.070 54.000 0.053 0.000 0.834 120 D CB -0.075 40.783 40.800 0.097 0.000 0.955 120 D HN 0.260 nan 8.370 nan 0.000 0.465 121 L N 0.262 121.507 121.223 0.035 0.000 2.109 121 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 121 L C 2.461 179.391 176.870 0.099 0.000 1.086 121 L CA 0.921 55.786 54.840 0.042 0.000 0.760 121 L CB -0.429 41.598 42.059 -0.054 0.000 0.910 121 L HN -0.030 nan 8.230 nan 0.000 0.437 122 A N 0.238 123.160 122.820 0.171 0.000 1.972 122 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 122 A C 2.304 179.931 177.584 0.071 0.000 1.169 122 A CA 1.452 53.588 52.037 0.165 0.000 0.635 122 A CB -0.319 18.767 19.000 0.144 0.000 0.810 122 A HN 0.302 nan 8.150 nan 0.000 0.446 123 K N -0.274 120.159 120.400 0.056 0.000 2.209 123 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 123 K C 1.127 177.759 176.600 0.053 0.000 1.048 123 K CA 1.185 57.498 56.287 0.042 0.000 0.940 123 K CB -0.065 32.456 32.500 0.036 0.000 0.729 123 K HN 0.362 nan 8.250 nan 0.000 0.451 124 K N -0.465 119.984 120.400 0.082 0.000 2.410 124 K HA 0.069 4.389 4.320 -0.000 0.000 0.200 124 K C 0.571 177.256 176.600 0.143 0.000 1.023 124 K CA 0.443 56.793 56.287 0.106 0.000 1.149 124 K CB 1.040 33.629 32.500 0.149 0.000 0.859 124 K HN 0.335 nan 8.250 nan 0.000 0.514 125 G N 1.681 110.542 108.800 0.102 0.000 2.179 125 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 125 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 125 G C -0.011 174.932 174.900 0.070 0.000 0.990 125 G CA -0.202 44.948 45.100 0.084 0.000 0.646 125 G HN 0.407 nan 8.290 nan 0.000 0.517 126 Q N 0.768 120.531 119.800 -0.062 0.000 2.352 126 Q HA 0.438 4.778 4.340 -0.000 0.000 0.260 126 Q C -0.877 174.779 176.000 -0.574 0.000 0.976 126 Q CA -0.312 55.145 55.803 -0.577 0.000 0.881 126 Q CB 0.620 28.591 28.738 -1.278 0.000 1.235 126 Q HN 0.176 nan 8.270 nan 0.000 0.419 127 D N 3.046 123.031 120.400 -0.692 0.000 2.233 127 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 127 D C -0.895 174.682 176.300 -1.204 0.000 1.074 127 D CA -0.262 53.324 54.000 -0.691 0.000 0.838 127 D CB 0.546 41.027 40.800 -0.532 0.000 1.124 127 D HN 0.547 nan 8.370 nan 0.000 0.475 128 F N 1.870 121.492 119.950 -0.547 0.000 2.698 128 F HA 0.157 4.684 4.527 -0.000 0.000 0.304 128 F C 1.548 177.093 175.800 -0.425 0.000 1.108 128 F CA -0.377 57.323 58.000 -0.500 0.000 1.263 128 F CB 0.386 39.288 39.000 -0.164 0.000 1.013 128 F HN 0.539 nan 8.300 nan 0.000 0.532 129 H N -1.434 117.274 119.070 -0.604 0.000 2.545 129 H HA 0.062 4.618 4.556 -0.000 0.000 0.251 129 H C 1.247 176.504 175.328 -0.117 0.000 0.934 129 H CA 0.887 56.847 56.048 -0.146 0.000 1.116 129 H CB 0.433 30.141 29.762 -0.090 0.000 1.439 129 H HN 0.170 nan 8.280 nan 0.000 0.445 130 F N 0.418 120.362 119.950 -0.010 0.000 2.612 130 F HA -0.365 4.161 4.527 -0.000 0.000 0.593 130 F C 1.890 177.601 175.800 -0.149 0.000 0.503 130 F CA 1.466 59.416 58.000 -0.083 0.000 0.825 130 F CB -1.203 37.754 39.000 -0.071 0.000 1.657 130 F HN 0.260 nan 8.300 nan 0.000 0.258 131 E N 0.663 120.692 120.200 -0.285 0.000 2.070 131 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 131 E C 1.927 178.405 176.600 -0.203 0.000 1.004 131 E CA 1.910 57.911 56.400 -0.664 0.000 0.805 131 E CB -0.139 29.062 29.700 -0.832 0.000 0.744 131 E HN 0.509 nan 8.360 nan 0.000 0.451 132 E N 0.482 120.662 120.200 -0.033 0.000 2.077 132 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 132 E C 2.060 178.613 176.600 -0.080 0.000 0.989 132 E CA 1.373 57.781 56.400 0.013 0.000 0.800 132 E CB -0.010 29.761 29.700 0.119 0.000 0.746 132 E HN 0.181 nan 8.360 nan 0.000 0.452 133 R N -0.705 119.783 120.500 -0.019 0.000 2.081 133 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 133 R C 2.567 178.829 176.300 -0.063 0.000 1.131 133 R CA 1.535 57.629 56.100 -0.010 0.000 0.960 133 R CB -0.616 29.718 30.300 0.057 0.000 0.856 133 R HN 0.334 nan 8.270 nan 0.000 0.436 134 C N -0.279 119.012 119.300 -0.015 0.000 2.425 134 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 134 C C 2.771 177.597 174.990 -0.274 0.000 1.280 134 C CA 0.626 59.639 59.018 -0.009 0.000 1.744 134 C CB -0.720 27.164 27.740 0.240 0.000 1.989 134 C HN 0.445 nan 8.230 nan 0.000 0.491 135 S N 1.336 116.784 115.700 -0.421 0.000 2.383 135 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 135 S C 2.201 176.096 174.600 -1.175 0.000 1.026 135 S CA 1.237 58.936 58.200 -0.836 0.000 0.981 135 S CB -0.461 62.020 63.200 -1.198 0.000 0.818 135 S HN 0.722 nan 8.310 nan 0.000 0.472 136 A N -0.005 122.206 122.820 -1.015 0.000 2.076 136 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 136 A C 2.159 179.560 177.584 -0.305 0.000 1.160 136 A CA 1.424 53.033 52.037 -0.713 0.000 0.653 136 A CB -0.849 18.036 19.000 -0.191 0.000 0.801 136 A HN 0.635 nan 8.150 nan 0.000 0.455 137 C N -2.955 116.174 119.300 -0.286 0.000 2.469 137 C HA 0.182 4.642 4.460 -0.000 0.000 0.309 137 C C 2.354 177.160 174.990 -0.305 0.000 1.385 137 C CA 0.441 59.321 59.018 -0.231 0.000 1.890 137 C CB -1.009 26.587 27.740 -0.241 0.000 2.245 137 C HN 0.686 nan 8.230 nan 0.000 0.530 138 H N 0.207 119.041 119.070 -0.394 0.000 2.512 138 H HA 0.204 4.760 4.556 -0.000 0.000 0.279 138 H C 1.121 176.346 175.328 -0.172 0.000 0.999 138 H CA 0.948 56.749 56.048 -0.412 0.000 1.283 138 H CB 0.255 29.331 29.762 -1.143 0.000 1.421 138 H HN 0.397 nan 8.280 nan 0.000 0.554 139 L N 0.919 122.059 121.223 -0.138 0.000 3.168 139 L HA 0.131 4.471 4.340 -0.000 0.000 0.277 139 L C 0.130 176.953 176.870 -0.079 0.000 1.245 139 L CA -0.192 54.619 54.840 -0.049 0.000 1.035 139 L CB 0.269 42.292 42.059 -0.059 0.000 1.399 139 L HN -0.038 nan 8.230 nan 0.000 0.580 140 N N 1.507 120.256 118.700 0.080 0.000 2.918 140 N HA 0.244 4.984 4.740 -0.000 0.000 0.247 140 N C -1.039 174.689 175.510 0.364 0.000 1.117 140 N CA -0.243 52.973 53.050 0.276 0.000 1.005 140 N CB 0.091 38.747 38.487 0.282 0.000 1.297 140 N HN 0.213 nan 8.380 nan 0.000 0.513 141 Y N -1.107 119.275 120.300 0.137 0.000 2.655 141 Y HA 0.477 5.027 4.550 -0.000 0.000 0.336 141 Y C -0.153 175.408 175.900 -0.565 0.000 1.154 141 Y CA -1.567 56.371 58.100 -0.270 0.000 1.055 141 Y CB 0.539 38.916 38.460 -0.137 0.000 1.295 141 Y HN 0.085 nan 8.280 nan 0.000 0.465 142 E N 0.837 120.586 120.200 -0.751 0.000 2.415 142 E HA 0.367 4.717 4.350 -0.000 0.000 0.263 142 E C 1.000 177.541 176.600 -0.099 0.000 0.995 142 E CA 1.250 57.351 56.400 -0.498 0.000 0.915 142 E CB 0.091 29.555 29.700 -0.393 0.000 0.951 142 E HN 1.177 nan 8.360 nan 0.000 0.449 143 G N 3.285 112.033 108.800 -0.087 0.000 2.155 143 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 143 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 143 G C 0.294 175.188 174.900 -0.010 0.000 0.983 143 G CA 0.523 45.615 45.100 -0.013 0.000 0.676 143 G HN 0.659 nan 8.290 nan 0.000 0.528 144 S N 0.612 116.203 115.700 -0.182 0.000 2.584 144 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 144 S C 0.321 174.873 174.600 -0.080 0.000 1.346 144 S CA -0.182 57.814 58.200 -0.340 0.000 1.018 144 S CB 1.005 63.693 63.200 -0.853 0.000 0.899 144 S HN 0.138 nan 8.310 nan 0.000 0.542 145 P HA -0.029 nan 4.420 nan 0.000 0.222 145 P C 0.002 177.375 177.300 0.122 0.000 1.147 145 P CA 0.646 63.798 63.100 0.086 0.000 0.790 145 P CB -0.104 31.679 31.700 0.139 0.000 0.780 146 W N 2.155 123.414 121.300 -0.068 0.000 2.388 146 W HA 0.194 4.854 4.660 -0.000 0.000 0.308 146 W C 0.864 177.353 176.519 -0.049 0.000 1.263 146 W CA -0.449 56.871 57.345 -0.042 0.000 1.286 146 W CB 0.626 30.059 29.460 -0.046 0.000 1.294 146 W HN -0.300 nan 8.180 nan 0.000 0.493 147 K N 3.833 123.933 120.400 -0.500 0.000 2.525 147 K HA 0.096 4.416 4.320 -0.000 0.000 0.192 147 K C 1.643 177.792 176.600 -0.751 0.000 1.029 147 K CA 0.553 56.546 56.287 -0.490 0.000 1.029 147 K CB -0.252 32.076 32.500 -0.286 0.000 0.814 147 K HN 0.729 nan 8.250 nan 0.000 0.503 148 G N 0.416 108.231 108.800 -1.641 0.000 3.088 148 G HA2 0.131 4.090 3.960 -0.000 0.000 0.212 148 G HA3 0.131 4.090 3.960 -0.000 0.000 0.212 148 G C 0.387 174.744 174.900 -0.905 0.000 1.173 148 G CA 0.057 44.262 45.100 -1.491 0.000 0.779 148 G HN 0.247 nan 8.290 nan 0.000 0.540 149 A N 1.299 123.824 122.820 -0.491 0.000 2.520 149 A HA 0.539 4.859 4.320 -0.000 0.000 0.245 149 A C 0.521 178.218 177.584 0.190 0.000 1.072 149 A CA 0.148 52.262 52.037 0.128 0.000 0.761 149 A CB 0.264 19.367 19.000 0.171 0.000 1.004 149 A HN 0.429 nan 8.150 nan 0.000 0.499 150 K N 1.416 121.987 120.400 0.286 0.000 2.578 150 K HA 0.646 4.966 4.320 -0.000 0.000 0.269 150 K C -0.692 175.773 176.600 -0.225 0.000 0.941 150 K CA 0.077 56.421 56.287 0.095 0.000 0.847 150 K CB 1.032 33.544 32.500 0.020 0.000 1.397 150 K HN 1.118 nan 8.250 nan 0.000 0.422 151 A N 2.844 125.283 122.820 -0.636 0.000 2.466 151 A HA 0.410 4.730 4.320 -0.000 0.000 0.238 151 A C -1.876 175.531 177.584 -0.295 0.000 1.074 151 A CA -0.679 50.877 52.037 -0.802 0.000 0.774 151 A CB -0.842 17.780 19.000 -0.630 0.000 1.015 151 A HN 0.651 nan 8.150 nan 0.000 0.498 152 P HA 0.280 nan 4.420 nan 0.000 0.276 152 P C -1.100 176.089 177.300 -0.184 0.000 1.230 152 P CA 0.287 63.253 63.100 -0.223 0.000 0.776 152 P CB 0.238 31.901 31.700 -0.062 0.000 0.888 153 Y N -0.488 119.846 120.300 0.055 0.000 2.354 153 Y HA 0.270 4.820 4.550 -0.000 0.000 0.322 153 Y C 1.809 177.730 175.900 0.035 0.000 1.253 153 Y CA -0.712 57.431 58.100 0.073 0.000 1.272 153 Y CB 0.959 39.473 38.460 0.090 0.000 1.255 153 Y HN 0.256 nan 8.280 nan 0.000 0.500 154 T N 2.774 117.479 114.554 0.253 0.000 2.870 154 T HA 0.111 4.461 4.350 -0.000 0.000 0.300 154 T C -1.790 172.899 174.700 -0.019 0.000 0.989 154 T CA -1.475 60.690 62.100 0.110 0.000 1.139 154 T CB 0.560 69.484 68.868 0.095 0.000 0.920 154 T HN 0.424 nan 8.240 nan 0.000 0.537 155 P HA 0.141 nan 4.420 nan 0.000 0.233 155 P C -0.301 176.511 177.300 -0.814 0.000 1.167 155 P CA 0.541 63.337 63.100 -0.506 0.000 0.770 155 P CB 0.031 31.287 31.700 -0.739 0.000 0.837 156 F N 0.952 120.691 119.950 -0.352 0.000 2.329 156 F HA 0.266 4.793 4.527 -0.000 0.000 0.362 156 F C 1.179 176.651 175.800 -0.547 0.000 1.113 156 F CA -0.472 57.081 58.000 -0.744 0.000 1.212 156 F CB -0.074 38.192 39.000 -1.223 0.000 1.509 156 F HN -0.211 nan 8.300 nan 0.000 0.546 157 T N -0.876 113.516 114.554 -0.270 0.000 2.940 157 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 157 T C -2.192 172.484 174.700 -0.041 0.000 1.045 157 T CA -2.471 59.453 62.100 -0.294 0.000 1.018 157 T CB 2.152 70.684 68.868 -0.559 0.000 1.151 157 T HN -0.022 nan 8.240 nan 0.000 0.529 158 P HA -0.058 nan 4.420 nan 0.000 0.218 158 P C 1.274 178.576 177.300 0.002 0.000 1.148 158 P CA 1.056 64.165 63.100 0.015 0.000 0.822 158 P CB 0.083 31.792 31.700 0.015 0.000 0.784 159 E N -0.705 119.456 120.200 -0.064 0.000 2.085 159 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 159 E C 1.923 178.523 176.600 0.001 0.000 0.994 159 E CA 1.141 57.520 56.400 -0.035 0.000 0.801 159 E CB -0.546 29.114 29.700 -0.066 0.000 0.743 159 E HN 0.069 nan 8.360 nan 0.000 0.453 160 V N 0.603 120.530 119.914 0.021 0.000 2.295 160 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 160 V C 0.919 177.096 176.094 0.139 0.000 1.049 160 V CA 1.312 63.658 62.300 0.078 0.000 1.024 160 V CB -0.120 31.754 31.823 0.085 0.000 0.648 160 V HN 0.268 nan 8.190 nan 0.000 0.447 161 D N -2.901 117.613 120.400 0.190 0.000 2.836 161 D HA 0.356 4.996 4.640 -0.000 0.000 0.215 161 D C 0.431 176.719 176.300 -0.019 0.000 1.255 161 D CA 0.272 54.295 54.000 0.039 0.000 0.822 161 D CB 2.112 42.861 40.800 -0.085 0.000 1.656 161 D HN 0.016 nan 8.370 nan 0.000 0.511 162 A N 3.706 126.500 122.820 -0.043 0.000 2.125 162 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 162 A C 1.838 179.381 177.584 -0.067 0.000 1.156 162 A CA 1.503 53.524 52.037 -0.026 0.000 0.671 162 A CB -0.405 18.584 19.000 -0.019 0.000 0.794 162 A HN 0.599 nan 8.150 nan 0.000 0.459 163 K N -1.126 119.151 120.400 -0.204 0.000 2.442 163 K HA -0.122 4.198 4.320 -0.000 0.000 0.198 163 K C 0.715 177.181 176.600 -0.224 0.000 1.042 163 K CA 1.284 57.418 56.287 -0.256 0.000 0.958 163 K CB -0.415 31.867 32.500 -0.364 0.000 0.766 163 K HN 0.606 nan 8.250 nan 0.000 0.474 164 Y N 2.042 122.396 120.300 0.090 0.000 2.461 164 Y HA 0.104 4.654 4.550 -0.000 0.000 0.277 164 Y C 0.423 176.431 175.900 0.180 0.000 1.182 164 Y CA -0.551 57.631 58.100 0.137 0.000 1.276 164 Y CB 0.434 38.968 38.460 0.124 0.000 1.087 164 Y HN -0.083 nan 8.280 nan 0.000 0.519 165 T N 1.970 116.664 114.554 0.234 0.000 2.916 165 T HA 0.033 4.383 4.350 -0.000 0.000 0.303 165 T C -0.927 173.955 174.700 0.303 0.000 1.025 165 T CA 0.188 62.432 62.100 0.241 0.000 1.142 165 T CB 0.307 69.259 68.868 0.139 0.000 0.947 165 T HN 0.122 nan 8.240 nan 0.000 0.544 166 F N 3.561 123.622 119.950 0.186 0.000 2.477 166 F HA 0.466 4.993 4.527 -0.000 0.000 0.335 166 F C -0.421 175.463 175.800 0.139 0.000 1.130 166 F CA -0.969 57.124 58.000 0.155 0.000 0.948 166 F CB 1.052 40.176 39.000 0.206 0.000 1.154 166 F HN 0.195 nan 8.300 nan 0.000 0.439 167 K N 7.722 127.808 120.400 -0.523 0.000 2.559 167 K HA 0.129 4.449 4.320 -0.000 0.000 0.249 167 K C 0.307 176.555 176.600 -0.588 0.000 0.958 167 K CA -0.484 55.606 56.287 -0.328 0.000 0.901 167 K CB 1.465 33.879 32.500 -0.144 0.000 1.124 167 K HN 0.755 nan 8.250 nan 0.000 0.437 168 F N 3.215 122.835 119.950 -0.550 0.000 2.091 168 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 168 F C 1.226 176.962 175.800 -0.107 0.000 1.103 168 F CA 2.015 59.808 58.000 -0.346 0.000 1.228 168 F CB 0.277 39.312 39.000 0.059 0.000 0.984 168 F HN 0.529 nan 8.300 nan 0.000 0.477 169 D N 0.078 120.458 120.400 -0.033 0.000 2.263 169 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 169 D C 2.149 178.357 176.300 -0.153 0.000 0.971 169 D CA 1.233 55.223 54.000 -0.016 0.000 0.867 169 D CB -0.224 40.681 40.800 0.175 0.000 0.929 169 D HN 0.524 nan 8.370 nan 0.000 0.492 170 E N -0.251 119.824 120.200 -0.209 0.000 2.075 170 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 170 E C 2.062 178.513 176.600 -0.249 0.000 0.969 170 E CA 0.268 56.542 56.400 -0.210 0.000 0.815 170 E CB -0.194 29.401 29.700 -0.175 0.000 0.776 170 E HN 0.282 nan 8.360 nan 0.000 0.457 171 M N 0.907 120.299 119.600 -0.347 0.000 2.394 171 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 171 M C 2.204 178.375 176.300 -0.214 0.000 1.073 171 M CA 0.427 55.555 55.300 -0.287 0.000 1.111 171 M CB 0.212 32.585 32.600 -0.379 0.000 1.401 171 M HN -0.080 nan 8.290 nan 0.000 0.448 172 V N 0.348 120.072 119.914 -0.317 0.000 3.305 172 V HA -0.150 3.970 4.120 -0.000 0.000 0.269 172 V C 1.320 177.445 176.094 0.053 0.000 1.157 172 V CA 1.454 63.644 62.300 -0.184 0.000 1.157 172 V CB -0.539 31.000 31.823 -0.472 0.000 0.772 172 V HN 0.372 nan 8.190 nan 0.000 0.498 173 K N 0.313 120.686 120.400 -0.045 0.000 2.397 173 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 173 K C 0.190 176.709 176.600 -0.135 0.000 1.022 173 K CA -0.107 56.156 56.287 -0.041 0.000 1.141 173 K CB 0.523 32.943 32.500 -0.133 0.000 0.857 173 K HN 0.306 nan 8.250 nan 0.000 0.514 174 E N 1.817 121.942 120.200 -0.124 0.000 2.014 174 E HA 0.001 4.351 4.350 -0.000 0.000 0.275 174 E C 0.984 177.495 176.600 -0.149 0.000 0.997 174 E CA -0.331 55.991 56.400 -0.130 0.000 0.804 174 E CB 0.724 30.359 29.700 -0.107 0.000 1.090 174 E HN 0.033 nan 8.360 nan 0.000 0.401 175 V N 2.269 122.068 119.914 -0.191 0.000 2.490 175 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 175 V C 1.364 177.349 176.094 -0.182 0.000 1.061 175 V CA 1.239 63.389 62.300 -0.251 0.000 1.064 175 V CB -0.387 31.265 31.823 -0.286 0.000 0.670 175 V HN 0.359 nan 8.190 nan 0.000 0.461 176 K N 1.597 121.916 120.400 -0.136 0.000 2.504 176 K HA 0.307 4.627 4.320 -0.000 0.000 0.195 176 K C 1.866 178.405 176.600 -0.101 0.000 1.036 176 K CA 1.174 57.398 56.287 -0.106 0.000 0.984 176 K CB -0.449 31.994 32.500 -0.096 0.000 0.788 176 K HN 0.639 nan 8.250 nan 0.000 0.488 177 A N -0.634 122.128 122.820 -0.096 0.000 2.229 177 A HA 0.196 4.516 4.320 -0.000 0.000 0.211 177 A C 1.429 179.041 177.584 0.046 0.000 1.193 177 A CA 0.212 52.201 52.037 -0.079 0.000 0.879 177 A CB 0.117 19.071 19.000 -0.077 0.000 0.911 177 A HN 0.002 nan 8.150 nan 0.000 0.492 178 M N -0.352 119.233 119.600 -0.024 0.000 2.562 178 M HA 0.291 4.771 4.480 -0.000 0.000 0.194 178 M C 0.450 176.738 176.300 -0.020 0.000 1.354 178 M CA 1.117 56.382 55.300 -0.058 0.000 1.305 178 M CB -1.167 31.261 32.600 -0.286 0.000 0.985 178 M HN 0.657 nan 8.290 nan 0.000 0.488 179 H N -2.537 116.489 119.070 -0.073 0.000 2.938 179 H HA 0.445 5.001 4.556 -0.000 0.000 0.273 179 H C -1.080 174.033 175.328 -0.359 0.000 1.380 179 H CA -1.160 54.850 56.048 -0.062 0.000 1.314 179 H CB 0.239 30.079 29.762 0.130 0.000 1.880 179 H HN 0.086 nan 8.280 nan 0.000 0.489 180 E N 0.964 121.111 120.200 -0.088 0.000 2.436 180 E HA 0.080 4.430 4.350 -0.000 0.000 0.262 180 E C -0.661 175.648 176.600 -0.486 0.000 1.063 180 E CA 0.095 56.274 56.400 -0.368 0.000 0.944 180 E CB 0.349 29.865 29.700 -0.306 0.000 0.950 180 E HN 0.579 nan 8.360 nan 0.000 0.444 181 H N 3.320 122.169 119.070 -0.368 0.000 2.488 181 H HA 0.241 4.797 4.556 -0.000 0.000 0.322 181 H C -0.757 174.294 175.328 -0.462 0.000 1.078 181 H CA -0.230 55.680 56.048 -0.230 0.000 1.260 181 H CB 0.350 29.992 29.762 -0.200 0.000 1.425 181 H HN 0.464 nan 8.280 nan 0.000 0.471 182 Y N 0.970 121.388 120.300 0.197 0.000 2.487 182 Y HA 0.192 4.742 4.550 -0.000 0.000 0.337 182 Y C 0.731 176.706 175.900 0.126 0.000 1.076 182 Y CA -1.088 57.089 58.100 0.128 0.000 1.115 182 Y CB 1.290 39.812 38.460 0.103 0.000 1.235 182 Y HN 0.272 nan 8.280 nan 0.000 0.468 183 K N 2.952 123.494 120.400 0.237 0.000 2.451 183 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 183 K C -0.735 175.961 176.600 0.159 0.000 1.020 183 K CA 0.149 56.531 56.287 0.158 0.000 1.008 183 K CB 0.329 32.905 32.500 0.126 0.000 0.917 183 K HN 0.610 nan 8.250 nan 0.000 0.478 184 L N 2.882 124.186 121.223 0.134 0.000 2.343 184 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 184 L C 1.687 178.593 176.870 0.061 0.000 1.056 184 L CA -0.506 54.404 54.840 0.118 0.000 0.804 184 L CB 1.070 43.223 42.059 0.157 0.000 1.203 184 L HN 0.514 nan 8.230 nan 0.000 0.440 185 E N 1.926 122.124 120.200 -0.004 0.000 2.152 185 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 185 E C 1.183 177.695 176.600 -0.147 0.000 0.983 185 E CA 0.924 57.294 56.400 -0.050 0.000 0.818 185 E CB 0.202 29.854 29.700 -0.081 0.000 0.758 185 E HN 0.958 nan 8.360 nan 0.000 0.467 186 G N 0.564 109.229 108.800 -0.225 0.000 2.181 186 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.152 186 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.152 186 G C 0.942 175.571 174.900 -0.451 0.000 1.026 186 G CA 0.240 45.218 45.100 -0.203 0.000 0.699 186 G HN 0.144 nan 8.290 nan 0.000 0.497 187 V N -0.578 118.898 119.914 -0.730 0.000 2.332 187 V HA 0.056 4.176 4.120 -0.000 0.000 0.248 187 V C 1.541 177.185 176.094 -0.750 0.000 1.055 187 V CA 1.759 63.488 62.300 -0.952 0.000 1.038 187 V CB -0.479 30.733 31.823 -1.017 0.000 0.651 187 V HN 0.414 nan 8.190 nan 0.000 0.450 188 F N 0.118 119.965 119.950 -0.172 0.000 2.397 188 F HA 0.544 5.071 4.527 -0.000 0.000 0.331 188 F C 0.420 176.139 175.800 -0.135 0.000 1.090 188 F CA -0.729 57.190 58.000 -0.135 0.000 1.065 188 F CB 1.040 39.955 39.000 -0.142 0.000 1.184 188 F HN 0.174 nan 8.300 nan 0.000 0.499 189 E N 0.561 120.787 120.200 0.043 0.000 2.429 189 E HA 0.752 5.102 4.350 -0.000 0.000 0.276 189 E C -0.220 176.333 176.600 -0.078 0.000 0.953 189 E CA -1.228 55.153 56.400 -0.033 0.000 0.787 189 E CB 1.981 31.669 29.700 -0.020 0.000 1.307 189 E HN 0.881 nan 8.360 nan 0.000 0.458 190 G N 0.768 109.509 108.800 -0.099 0.000 2.741 190 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.222 190 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.222 190 G C -0.705 174.083 174.900 -0.186 0.000 1.364 190 G CA -0.322 44.710 45.100 -0.113 0.000 0.866 190 G HN 0.579 nan 8.290 nan 0.000 0.555 191 E N 1.206 121.309 120.200 -0.161 0.000 2.318 191 E HA 0.453 4.803 4.350 -0.000 0.000 0.265 191 E C -1.930 174.526 176.600 -0.240 0.000 1.069 191 E CA -1.317 54.969 56.400 -0.190 0.000 0.893 191 E CB 1.137 30.769 29.700 -0.113 0.000 1.076 191 E HN 0.438 nan 8.360 nan 0.000 0.414 192 P HA 0.192 nan 4.420 nan 0.000 0.281 192 P C -0.737 176.335 177.300 -0.380 0.000 1.252 192 P CA -0.131 62.834 63.100 -0.225 0.000 0.778 192 P CB 0.788 32.436 31.700 -0.087 0.000 0.895 193 K N 3.814 124.106 120.400 -0.180 0.000 2.345 193 K HA 0.337 4.657 4.320 -0.000 0.000 0.255 193 K C -0.668 175.989 176.600 0.095 0.000 0.934 193 K CA -0.976 55.230 56.287 -0.135 0.000 0.801 193 K CB 1.210 33.608 32.500 -0.170 0.000 1.137 193 K HN 0.333 nan 8.250 nan 0.000 0.424 194 F N 5.220 125.217 119.950 0.077 0.000 2.608 194 F HA -0.057 4.470 4.527 -0.000 0.000 0.380 194 F C 1.565 177.342 175.800 -0.038 0.000 1.083 194 F CA 0.178 58.245 58.000 0.112 0.000 1.266 194 F CB 0.801 40.001 39.000 0.334 0.000 1.076 194 F HN 0.699 nan 8.300 nan 0.000 0.574 195 K N 4.436 124.430 120.400 -0.677 0.000 2.218 195 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 195 K C 0.768 176.793 176.600 -0.958 0.000 1.046 195 K CA 1.752 57.546 56.287 -0.823 0.000 0.933 195 K CB -0.481 31.488 32.500 -0.885 0.000 0.728 195 K HN 0.658 nan 8.250 nan 0.000 0.454 196 F N -0.069 119.043 119.950 -1.397 0.000 2.639 196 F HA 0.175 4.702 4.527 -0.000 0.000 0.302 196 F C 1.913 177.206 175.800 -0.845 0.000 1.097 196 F CA -0.742 56.581 58.000 -1.128 0.000 1.294 196 F CB 0.078 38.176 39.000 -1.504 0.000 1.027 196 F HN 0.091 nan 8.300 nan 0.000 0.550 197 H N 1.106 119.960 119.070 -0.360 0.000 2.319 197 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 197 H C 1.716 177.051 175.328 0.012 0.000 1.092 197 H CA 2.459 58.495 56.048 -0.020 0.000 1.302 197 H CB 0.031 29.863 29.762 0.117 0.000 1.373 197 H HN 0.035 nan 8.280 nan 0.000 0.497 198 D N -0.071 120.371 120.400 0.070 0.000 2.144 198 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 198 D C 2.124 178.424 176.300 0.000 0.000 0.978 198 D CA 1.317 55.343 54.000 0.043 0.000 0.833 198 D CB -0.361 40.480 40.800 0.069 0.000 0.961 198 D HN 0.672 nan 8.370 nan 0.000 0.470 199 E N 0.139 120.334 120.200 -0.009 0.000 2.058 199 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 199 E C 2.083 178.767 176.600 0.139 0.000 0.997 199 E CA 0.809 57.228 56.400 0.032 0.000 0.801 199 E CB -0.281 29.419 29.700 -0.001 0.000 0.746 199 E HN 0.322 nan 8.360 nan 0.000 0.450 200 F N 0.372 120.237 119.950 -0.142 0.000 2.234 200 F HA -0.156 4.371 4.527 0.000 0.000 0.299 200 F C 2.754 178.447 175.800 -0.177 0.000 1.087 200 F CA 0.201 58.068 58.000 -0.221 0.000 1.340 200 F CB 0.117 38.874 39.000 -0.404 0.000 1.031 200 F HN 0.120 nan 8.300 nan 0.000 0.500 201 Q N 0.199 119.994 119.800 -0.008 0.000 2.187 201 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 201 Q C 2.443 178.446 176.000 0.005 0.000 0.957 201 Q CA 1.082 56.860 55.803 -0.043 0.000 0.857 201 Q CB -0.448 28.207 28.738 -0.139 0.000 0.929 201 Q HN 0.382 nan 8.270 nan 0.000 0.453 202 A N 1.083 123.911 122.820 0.012 0.000 1.972 202 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 202 A C 2.005 179.595 177.584 0.011 0.000 1.169 202 A CA 1.831 53.878 52.037 0.016 0.000 0.635 202 A CB -0.199 18.811 19.000 0.016 0.000 0.810 202 A HN 0.377 nan 8.150 nan 0.000 0.446 203 S N -1.317 114.387 115.700 0.006 0.000 2.593 203 S HA 0.640 5.110 4.470 -0.000 0.000 0.236 203 S C 0.628 175.211 174.600 -0.028 0.000 0.991 203 S CA 0.174 58.366 58.200 -0.013 0.000 0.963 203 S CB -0.365 62.819 63.200 -0.027 0.000 0.865 203 S HN 0.769 nan 8.310 nan 0.000 0.488 204 A N 1.842 124.656 122.820 -0.010 0.000 2.425 204 A HA 0.560 4.880 4.320 -0.000 0.000 0.242 204 A C 0.232 177.800 177.584 -0.026 0.000 1.077 204 A CA -0.225 51.798 52.037 -0.023 0.000 0.781 204 A CB 0.167 19.186 19.000 0.031 0.000 1.020 204 A HN 0.339 nan 8.150 nan 0.000 0.494 205 K N 1.124 121.470 120.400 -0.089 0.000 2.168 205 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 205 K C -2.539 174.143 176.600 0.138 0.000 1.010 205 K CA -1.646 54.635 56.287 -0.010 0.000 0.929 205 K CB 0.022 32.474 32.500 -0.080 0.000 0.998 205 K HN 0.421 nan 8.250 nan 0.000 0.479 206 P HA 0.143 nan 4.420 nan 0.000 0.276 206 P C -1.063 176.375 177.300 0.230 0.000 1.244 206 P CA -0.685 62.514 63.100 0.165 0.000 0.801 206 P CB 0.554 32.317 31.700 0.105 0.000 1.006 207 A N 1.789 124.707 122.820 0.164 0.000 2.802 207 A HA -0.124 4.195 4.320 -0.000 0.000 0.291 207 A C 0.592 178.196 177.584 0.034 0.000 1.609 207 A CA 0.609 52.701 52.037 0.092 0.000 1.132 207 A CB -1.497 17.540 19.000 0.062 0.000 0.930 207 A HN 0.435 nan 8.150 nan 0.000 0.583 208 K N 2.511 122.903 120.400 -0.014 0.000 2.253 208 K HA 0.398 4.718 4.320 -0.000 0.000 0.277 208 K C -0.511 175.993 176.600 -0.161 0.000 1.053 208 K CA -0.513 55.754 56.287 -0.033 0.000 0.892 208 K CB 0.163 32.738 32.500 0.126 0.000 1.102 208 K HN 0.622 nan 8.250 nan 0.000 0.469 209 K N 2.283 122.636 120.400 -0.079 0.000 5.875 209 K HA -0.170 4.150 4.320 -0.000 0.000 0.758 209 K C 0.025 176.578 176.600 -0.079 0.000 2.396 209 K CA 0.500 56.741 56.287 -0.075 0.000 1.789 209 K CB -0.791 31.656 32.500 -0.089 0.000 2.723 209 K HN 1.052 nan 8.250 nan 0.000 0.169 210 G N 2.538 111.312 108.800 -0.042 0.000 3.405 210 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 210 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 210 G C -0.828 174.061 174.900 -0.019 0.000 1.852 210 G CA 0.307 45.387 45.100 -0.033 0.000 1.510 210 G HN 0.492 nan 8.290 nan 0.000 0.570 211 K N 0.000 120.390 120.400 -0.016 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 211 K CB 0.000 32.502 32.500 0.003 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543