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 2eph_1_C DATA FIRST_RESID 2 DATA SEQUENCE HCTEYMNAPK KLPADVAEEL ATTAQKLVQA GKGILAADES TQTIKKRFDN DATA SEQUENCE IKLENTIENR ASYRDLLFGT KGLGKFISGA ILFEETLFQK NEAGVPMVNL DATA SEQUENCE LHNENIIPGI KVDKGLVNIP CTDEEKSTQG LDGLAERCKE YYKAGARFAK DATA SEQUENCE WRTVLVIDTA KGKPTDLSIH ETAWGLARYA SICQQNRLVP IVEPEILADG DATA SEQUENCE PHSIEVCAVV TQKVLSCVFK ALQENGVLLE GALLKPNMVT AGYECTAKTT DATA SEQUENCE TQDVGFLTVR TLRRTVPPAL PGVVFLSGGQ SEEEASVNLN SINALGPHPW DATA SEQUENCE ALTFSYGRAL QASVLNTWQG KKENVAKARE VLLQRAEANS LATYGKYKGG DATA SEQUENCE AGGENAGASL YEK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.327 175.328 -0.001 0.000 0.993 2 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 2 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 3 C N 1.746 121.080 119.300 0.057 0.000 2.366 3 C HA 0.502 4.960 4.460 -0.002 0.000 0.345 3 C C 0.797 175.822 174.990 0.057 0.000 1.209 3 C CA -0.001 59.016 59.018 -0.002 0.000 2.050 3 C CB 1.008 28.765 27.740 0.029 0.000 2.359 3 C HN 0.785 nan 8.230 nan 0.000 0.527 4 T N 0.453 115.006 114.554 -0.001 0.000 3.859 4 T HA 0.167 4.516 4.350 -0.002 0.000 0.251 4 T C 0.102 174.845 174.700 0.071 0.000 1.079 4 T CA -0.123 61.999 62.100 0.037 0.000 1.151 4 T CB -0.658 68.211 68.868 0.001 0.000 1.173 4 T HN 0.850 nan 8.240 nan 0.000 0.885 5 E N 2.150 122.411 120.200 0.103 0.000 2.302 5 E HA 0.246 4.595 4.350 -0.002 0.000 0.255 5 E C -0.914 175.766 176.600 0.133 0.000 1.099 5 E CA -1.229 55.238 56.400 0.111 0.000 0.929 5 E CB 0.767 30.527 29.700 0.100 0.000 1.203 5 E HN 0.468 nan 8.360 nan 0.000 0.459 6 Y N 0.860 121.177 120.300 0.029 0.000 2.480 6 Y HA 0.092 4.641 4.550 -0.002 0.000 0.341 6 Y C 0.815 176.727 175.900 0.021 0.000 1.031 6 Y CA -0.048 58.066 58.100 0.024 0.000 1.295 6 Y CB 0.901 39.372 38.460 0.018 0.000 1.162 6 Y HN 0.552 nan 8.280 nan 0.000 0.523 7 M N 3.676 123.081 119.600 -0.325 0.000 2.486 7 M HA 0.043 4.521 4.480 -0.002 0.000 0.264 7 M C 0.732 176.889 176.300 -0.239 0.000 1.125 7 M CA 0.672 55.847 55.300 -0.209 0.000 1.144 7 M CB -0.229 32.274 32.600 -0.162 0.000 1.353 7 M HN 0.585 nan 8.290 nan 0.000 0.466 8 N N 1.468 119.881 118.700 -0.477 0.000 3.259 8 N HA 0.456 5.195 4.740 -0.002 0.000 0.308 8 N C -1.466 174.069 175.510 0.042 0.000 1.334 8 N CA -0.013 52.904 53.050 -0.222 0.000 1.202 8 N CB -0.225 38.123 38.487 -0.232 0.000 1.485 8 N HN 0.207 nan 8.380 nan 0.000 0.549 9 A N 0.779 123.651 122.820 0.087 0.000 2.594 9 A HA 0.620 4.939 4.320 -0.002 0.000 0.295 9 A C -2.674 174.953 177.584 0.071 0.000 1.071 9 A CA -1.154 50.970 52.037 0.144 0.000 0.685 9 A CB 0.458 19.603 19.000 0.242 0.000 1.285 9 A HN 0.267 nan 8.150 nan 0.000 0.405 10 P HA 0.184 nan 4.420 nan 0.000 0.264 10 P C -0.542 176.767 177.300 0.014 0.000 1.183 10 P CA 0.376 63.486 63.100 0.017 0.000 0.763 10 P CB 0.307 32.008 31.700 0.001 0.000 0.807 11 K N 2.551 122.950 120.400 -0.003 0.000 2.237 11 K HA 0.145 4.464 4.320 -0.002 0.000 0.270 11 K C 0.742 177.333 176.600 -0.014 0.000 1.015 11 K CA -0.690 55.594 56.287 -0.005 0.000 0.949 11 K CB 0.580 33.071 32.500 -0.016 0.000 0.976 11 K HN 0.439 nan 8.250 nan 0.000 0.472 12 K N 2.420 122.814 120.400 -0.009 0.000 2.276 12 K HA 0.084 4.403 4.320 -0.002 0.000 0.259 12 K C -0.362 176.221 176.600 -0.028 0.000 1.001 12 K CA -0.341 55.936 56.287 -0.016 0.000 0.927 12 K CB 0.346 32.840 32.500 -0.009 0.000 0.969 12 K HN 0.345 nan 8.250 nan 0.000 0.490 13 L N 1.928 123.130 121.223 -0.035 0.000 2.464 13 L HA 0.189 4.528 4.340 -0.002 0.000 0.264 13 L C -1.695 175.154 176.870 -0.034 0.000 1.199 13 L CA -2.064 52.751 54.840 -0.042 0.000 0.818 13 L CB 0.079 42.108 42.059 -0.050 0.000 1.102 13 L HN 0.682 nan 8.230 nan 0.000 0.473 14 P HA -0.034 nan 4.420 nan 0.000 0.266 14 P C 0.080 177.364 177.300 -0.028 0.000 1.195 14 P CA -0.068 63.013 63.100 -0.031 0.000 0.768 14 P CB 0.764 32.442 31.700 -0.037 0.000 0.838 15 A N 3.656 126.463 122.820 -0.021 0.000 1.948 15 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 15 A C 1.768 179.342 177.584 -0.018 0.000 1.177 15 A CA 1.958 53.985 52.037 -0.016 0.000 0.636 15 A CB -0.988 18.005 19.000 -0.012 0.000 0.815 15 A HN 0.599 nan 8.150 nan 0.000 0.449 16 D N -0.186 120.202 120.400 -0.020 0.000 2.097 16 D HA -0.142 4.497 4.640 -0.002 0.000 0.195 16 D C 2.184 178.470 176.300 -0.024 0.000 0.989 16 D CA 2.106 56.094 54.000 -0.019 0.000 0.827 16 D CB -0.571 40.215 40.800 -0.022 0.000 0.966 16 D HN 0.535 nan 8.370 nan 0.000 0.456 17 V N -0.100 119.791 119.914 -0.038 0.000 2.488 17 V HA 0.053 4.171 4.120 -0.002 0.000 0.246 17 V C 2.412 178.484 176.094 -0.037 0.000 1.046 17 V CA 1.494 63.765 62.300 -0.049 0.000 1.053 17 V CB -0.571 31.208 31.823 -0.074 0.000 0.679 17 V HN 0.100 nan 8.190 nan 0.000 0.458 18 A N 0.204 123.004 122.820 -0.034 0.000 1.908 18 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 18 A C 2.342 179.915 177.584 -0.019 0.000 1.181 18 A CA 2.150 54.170 52.037 -0.028 0.000 0.627 18 A CB -0.756 18.229 19.000 -0.025 0.000 0.818 18 A HN 0.709 nan 8.150 nan 0.000 0.445 19 E N -0.481 119.711 120.200 -0.014 0.000 2.072 19 E HA -0.231 4.118 4.350 -0.002 0.000 0.191 19 E C 2.054 178.653 176.600 -0.002 0.000 0.985 19 E CA 1.348 57.743 56.400 -0.008 0.000 0.801 19 E CB -0.130 29.567 29.700 -0.005 0.000 0.750 19 E HN 0.791 nan 8.360 nan 0.000 0.452 20 E N 0.354 120.555 120.200 0.002 0.000 2.072 20 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 20 E C 2.360 178.970 176.600 0.018 0.000 0.985 20 E CA 0.774 57.185 56.400 0.018 0.000 0.801 20 E CB -0.050 29.669 29.700 0.033 0.000 0.750 20 E HN 0.256 nan 8.360 nan 0.000 0.452 21 L N 0.470 121.695 121.223 0.004 0.000 2.046 21 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 21 L C 2.683 179.548 176.870 -0.009 0.000 1.077 21 L CA 1.170 56.010 54.840 -0.001 0.000 0.747 21 L CB -0.483 41.562 42.059 -0.022 0.000 0.896 21 L HN 0.238 nan 8.230 nan 0.000 0.432 22 A N -0.465 122.348 122.820 -0.012 0.000 1.902 22 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 22 A C 2.364 179.938 177.584 -0.016 0.000 1.181 22 A CA 2.273 54.301 52.037 -0.014 0.000 0.623 22 A CB -0.880 18.113 19.000 -0.011 0.000 0.818 22 A HN 0.400 nan 8.150 nan 0.000 0.443 23 T N -0.253 114.295 114.554 -0.010 0.000 2.777 23 T HA -0.103 4.245 4.350 -0.002 0.000 0.266 23 T C 1.993 176.680 174.700 -0.021 0.000 1.040 23 T CA 1.855 63.947 62.100 -0.012 0.000 1.141 23 T CB -0.541 68.325 68.868 -0.003 0.000 0.868 23 T HN 0.541 nan 8.240 nan 0.000 0.444 24 T N 2.117 116.663 114.554 -0.013 0.000 2.746 24 T HA -0.022 4.327 4.350 -0.002 0.000 0.267 24 T C 2.445 177.102 174.700 -0.071 0.000 1.039 24 T CA 1.165 63.252 62.100 -0.022 0.000 1.142 24 T CB -0.569 68.313 68.868 0.023 0.000 0.866 24 T HN 0.436 nan 8.240 nan 0.000 0.444 25 A N 1.533 124.314 122.820 -0.065 0.000 1.902 25 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 25 A C 2.401 179.926 177.584 -0.099 0.000 1.181 25 A CA 1.214 53.193 52.037 -0.097 0.000 0.623 25 A CB -0.494 18.468 19.000 -0.065 0.000 0.818 25 A HN 0.374 nan 8.150 nan 0.000 0.443 26 Q N -0.043 119.718 119.800 -0.065 0.000 2.046 26 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 26 Q C 1.999 177.954 176.000 -0.075 0.000 0.975 26 Q CA 1.609 57.379 55.803 -0.055 0.000 0.836 26 Q CB -0.391 28.328 28.738 -0.032 0.000 0.896 26 Q HN 0.692 nan 8.270 nan 0.000 0.428 27 K N 0.234 120.587 120.400 -0.078 0.000 2.097 27 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 27 K C 2.033 178.549 176.600 -0.139 0.000 1.049 27 K CA 0.612 56.846 56.287 -0.089 0.000 0.933 27 K CB -0.058 32.398 32.500 -0.073 0.000 0.717 27 K HN 0.033 nan 8.250 nan 0.000 0.442 28 L N 0.309 121.417 121.223 -0.192 0.000 2.191 28 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 28 L C 1.658 178.359 176.870 -0.281 0.000 1.103 28 L CA 1.440 56.102 54.840 -0.296 0.000 0.769 28 L CB -0.286 41.510 42.059 -0.438 0.000 0.908 28 L HN 0.038 nan 8.230 nan 0.000 0.438 29 V N -3.899 115.891 119.914 -0.207 0.000 2.940 29 V HA 0.290 4.408 4.120 -0.002 0.000 0.366 29 V C 0.736 176.759 176.094 -0.119 0.000 1.353 29 V CA -0.760 61.429 62.300 -0.185 0.000 1.232 29 V CB -0.677 31.056 31.823 -0.151 0.000 1.278 29 V HN 0.226 nan 8.190 nan 0.000 0.546 30 Q N 1.634 121.368 119.800 -0.110 0.000 2.450 30 Q HA 0.386 4.724 4.340 -0.002 0.000 0.294 30 Q C 0.920 176.898 176.000 -0.036 0.000 1.129 30 Q CA 0.606 56.375 55.803 -0.058 0.000 0.970 30 Q CB 0.529 29.234 28.738 -0.054 0.000 1.294 30 Q HN 0.852 nan 8.270 nan 0.000 0.453 31 A N 1.265 124.100 122.820 0.025 0.000 2.548 31 A HA 0.347 4.665 4.320 -0.002 0.000 0.247 31 A C 1.153 178.773 177.584 0.061 0.000 1.067 31 A CA 0.626 52.718 52.037 0.092 0.000 0.757 31 A CB -0.820 18.292 19.000 0.187 0.000 0.996 31 A HN 1.041 nan 8.150 nan 0.000 0.504 32 G N 1.981 110.684 108.800 -0.161 0.000 2.153 32 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.252 32 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.252 32 G C 0.152 175.032 174.900 -0.033 0.000 0.994 32 G CA 0.994 45.903 45.100 -0.318 0.000 0.698 32 G HN 0.885 nan 8.290 nan 0.000 0.521 33 K N -0.706 119.655 120.400 -0.065 0.000 2.340 33 K HA 0.747 5.066 4.320 -0.002 0.000 0.244 33 K C 0.393 176.766 176.600 -0.379 0.000 0.973 33 K CA -0.343 55.902 56.287 -0.070 0.000 0.828 33 K CB 2.232 34.681 32.500 -0.086 0.000 1.226 33 K HN 0.420 nan 8.250 nan 0.000 0.437 34 G N 0.557 108.936 108.800 -0.702 0.000 2.749 34 G HA2 0.577 4.535 3.960 -0.002 0.000 0.300 34 G HA3 0.577 4.535 3.960 -0.002 0.000 0.300 34 G C -1.327 173.061 174.900 -0.853 0.000 1.352 34 G CA -0.786 43.358 45.100 -1.594 0.000 0.789 34 G HN 0.415 nan 8.290 nan 0.000 0.509 35 I N 0.404 120.539 120.570 -0.725 0.000 2.412 35 I HA 0.369 4.537 4.170 -0.002 0.000 0.296 35 I C -0.803 175.350 176.117 0.060 0.000 0.987 35 I CA -0.754 60.410 61.300 -0.228 0.000 1.180 35 I CB 1.955 39.827 38.000 -0.213 0.000 1.340 35 I HN 0.267 nan 8.210 nan 0.000 0.455 36 L N 6.576 127.871 121.223 0.120 0.000 2.257 36 L HA 0.544 4.883 4.340 -0.002 0.000 0.290 36 L C 0.190 177.165 176.870 0.176 0.000 1.044 36 L CA -0.155 54.801 54.840 0.194 0.000 0.810 36 L CB 0.938 43.105 42.059 0.180 0.000 1.193 36 L HN 0.667 nan 8.230 nan 0.000 0.425 37 A N 4.975 127.915 122.820 0.200 0.000 2.539 37 A HA 0.620 4.939 4.320 -0.002 0.000 0.306 37 A C 0.722 178.410 177.584 0.174 0.000 1.392 37 A CA 0.224 52.367 52.037 0.177 0.000 1.060 37 A CB -0.277 18.831 19.000 0.180 0.000 1.134 37 A HN 1.080 nan 8.150 nan 0.000 0.542 38 A N 2.808 125.736 122.820 0.180 0.000 2.630 38 A HA 0.331 4.650 4.320 -0.002 0.000 0.290 38 A C 0.530 178.220 177.584 0.177 0.000 1.267 38 A CA 0.209 52.370 52.037 0.207 0.000 0.950 38 A CB -0.079 19.143 19.000 0.369 0.000 1.144 38 A HN 0.717 nan 8.150 nan 0.000 0.527 39 D N -0.099 120.386 120.400 0.142 0.000 2.690 39 D HA 0.131 4.770 4.640 -0.002 0.000 0.236 39 D C -0.440 175.929 176.300 0.115 0.000 1.218 39 D CA -0.150 53.944 54.000 0.158 0.000 0.829 39 D CB -0.179 40.697 40.800 0.127 0.000 1.009 39 D HN 0.272 nan 8.370 nan 0.000 0.482 40 E N 0.663 120.876 120.200 0.021 0.000 2.344 40 E HA 0.189 4.537 4.350 -0.002 0.000 0.270 40 E C 0.522 176.860 176.600 -0.437 0.000 1.021 40 E CA -0.255 56.069 56.400 -0.125 0.000 0.887 40 E CB 0.905 30.545 29.700 -0.100 0.000 0.997 40 E HN 0.316 nan 8.360 nan 0.000 0.429 41 S N 1.681 117.026 115.700 -0.592 0.000 2.608 41 S HA 0.066 4.535 4.470 -0.002 0.000 0.261 41 S C 1.096 175.291 174.600 -0.675 0.000 1.314 41 S CA -0.388 57.154 58.200 -1.098 0.000 0.992 41 S CB 1.142 63.989 63.200 -0.587 0.000 0.935 41 S HN 0.494 nan 8.310 nan 0.000 0.564 42 T N 1.856 116.049 114.554 -0.601 0.000 2.665 42 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 42 T C 1.894 176.450 174.700 -0.240 0.000 1.035 42 T CA 2.285 64.198 62.100 -0.312 0.000 1.151 42 T CB -0.568 68.204 68.868 -0.160 0.000 0.862 42 T HN 0.700 nan 8.240 nan 0.000 0.438 43 Q N 0.589 120.268 119.800 -0.201 0.000 2.079 43 Q HA -0.060 4.278 4.340 -0.002 0.000 0.200 43 Q C 2.767 178.677 176.000 -0.151 0.000 0.974 43 Q CA 1.870 57.590 55.803 -0.139 0.000 0.840 43 Q CB -0.690 27.989 28.738 -0.097 0.000 0.898 43 Q HN 0.741 nan 8.270 nan 0.000 0.430 44 T N -1.492 112.953 114.554 -0.182 0.000 2.904 44 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 44 T C 1.720 176.311 174.700 -0.182 0.000 1.059 44 T CA 0.633 62.642 62.100 -0.153 0.000 1.137 44 T CB -0.161 68.626 68.868 -0.135 0.000 0.879 44 T HN 0.131 nan 8.240 nan 0.000 0.467 45 I N 1.322 121.729 120.570 -0.271 0.000 2.546 45 I HA 0.201 4.369 4.170 -0.002 0.000 0.255 45 I C 2.303 178.144 176.117 -0.459 0.000 1.163 45 I CA 0.716 61.780 61.300 -0.394 0.000 1.457 45 I CB -0.439 37.251 38.000 -0.517 0.000 1.092 45 I HN 0.163 nan 8.210 nan 0.000 0.434 46 K N 0.394 120.614 120.400 -0.299 0.000 2.211 46 K HA -0.168 4.150 4.320 -0.002 0.000 0.203 46 K C 1.980 178.535 176.600 -0.075 0.000 1.050 46 K CA 1.246 57.429 56.287 -0.173 0.000 0.945 46 K CB 0.049 32.483 32.500 -0.109 0.000 0.732 46 K HN 0.258 nan 8.250 nan 0.000 0.451 47 K N -0.252 120.098 120.400 -0.083 0.000 2.155 47 K HA -0.030 4.289 4.320 -0.002 0.000 0.203 47 K C 2.005 178.602 176.600 -0.005 0.000 1.052 47 K CA 0.775 57.039 56.287 -0.038 0.000 0.948 47 K CB 0.147 32.619 32.500 -0.047 0.000 0.728 47 K HN 0.023 nan 8.250 nan 0.000 0.448 48 R N -0.017 120.480 120.500 -0.006 0.000 2.127 48 R HA 0.037 4.376 4.340 -0.002 0.000 0.217 48 R C 1.974 178.393 176.300 0.199 0.000 1.074 48 R CA 0.878 57.016 56.100 0.063 0.000 0.991 48 R CB -0.495 29.832 30.300 0.045 0.000 0.895 48 R HN 0.149 nan 8.270 nan 0.000 0.450 49 F N 1.999 121.902 119.950 -0.078 0.000 2.365 49 F HA -0.069 4.456 4.527 -0.002 0.000 0.300 49 F C 1.489 177.245 175.800 -0.073 0.000 1.090 49 F CA 0.527 58.479 58.000 -0.079 0.000 1.408 49 F CB -0.417 38.545 39.000 -0.063 0.000 1.060 49 F HN -0.029 nan 8.300 nan 0.000 0.534 50 D N -0.602 119.872 120.400 0.124 0.000 2.234 50 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 50 D C 1.756 178.063 176.300 0.012 0.000 0.962 50 D CA 0.644 54.669 54.000 0.042 0.000 0.855 50 D CB -0.383 40.431 40.800 0.023 0.000 0.951 50 D HN 0.148 nan 8.370 nan 0.000 0.500 51 N N 0.631 119.343 118.700 0.020 0.000 2.512 51 N HA -0.035 4.703 4.740 -0.002 0.000 0.183 51 N C 1.565 177.063 175.510 -0.020 0.000 1.073 51 N CA 0.306 53.356 53.050 -0.000 0.000 0.911 51 N CB 0.082 38.574 38.487 0.008 0.000 0.964 51 N HN 0.454 nan 8.380 nan 0.000 0.447 52 I N -3.418 117.128 120.570 -0.039 0.000 3.927 52 I HA 0.309 4.478 4.170 -0.002 0.000 0.332 52 I C -0.069 175.972 176.117 -0.127 0.000 1.485 52 I CA -0.337 60.905 61.300 -0.097 0.000 1.131 52 I CB 0.206 38.113 38.000 -0.154 0.000 1.092 52 I HN -0.319 nan 8.210 nan 0.000 0.410 53 K N 2.083 122.434 120.400 -0.082 0.000 3.490 53 K HA -0.165 4.154 4.320 -0.002 0.000 0.273 53 K C -1.043 175.487 176.600 -0.118 0.000 0.916 53 K CA 0.525 56.765 56.287 -0.080 0.000 0.718 53 K CB -1.064 31.391 32.500 -0.074 0.000 1.477 53 K HN 0.630 nan 8.250 nan 0.000 0.452 54 L N 0.355 121.506 121.223 -0.120 0.000 2.350 54 L HA 0.491 4.829 4.340 -0.002 0.000 0.260 54 L C -0.236 176.607 176.870 -0.044 0.000 1.015 54 L CA -0.501 54.237 54.840 -0.170 0.000 0.821 54 L CB 1.645 43.473 42.059 -0.385 0.000 1.370 54 L HN 0.059 nan 8.230 nan 0.000 0.416 55 E N 1.579 121.763 120.200 -0.028 0.000 2.277 55 E HA 0.181 4.530 4.350 -0.002 0.000 0.274 55 E C -0.919 175.793 176.600 0.188 0.000 1.022 55 E CA -0.358 56.076 56.400 0.057 0.000 0.853 55 E CB 1.191 30.904 29.700 0.022 0.000 1.086 55 E HN 0.451 nan 8.360 nan 0.000 0.397 56 N N 1.769 120.583 118.700 0.189 0.000 2.719 56 N HA 0.043 4.782 4.740 -0.002 0.000 0.243 56 N C -1.014 174.568 175.510 0.120 0.000 1.104 56 N CA -0.071 53.102 53.050 0.206 0.000 0.981 56 N CB 0.201 38.717 38.487 0.047 0.000 1.290 56 N HN 0.398 nan 8.380 nan 0.000 0.513 57 T N -0.789 113.860 114.554 0.158 0.000 2.927 57 T HA 0.423 4.771 4.350 -0.002 0.000 0.286 57 T C 1.582 176.358 174.700 0.127 0.000 1.040 57 T CA -0.760 61.405 62.100 0.109 0.000 1.010 57 T CB 0.612 69.534 68.868 0.090 0.000 1.177 57 T HN 0.155 nan 8.240 nan 0.000 0.546 58 I N 0.359 120.988 120.570 0.098 0.000 2.493 58 I HA -0.055 4.114 4.170 -0.002 0.000 0.254 58 I C 2.360 178.552 176.117 0.124 0.000 1.160 58 I CA 1.097 62.459 61.300 0.103 0.000 1.445 58 I CB -0.520 37.530 38.000 0.084 0.000 1.086 58 I HN 0.656 nan 8.210 nan 0.000 0.433 59 E N 0.951 121.222 120.200 0.119 0.000 2.047 59 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 59 E C 1.895 178.598 176.600 0.171 0.000 0.987 59 E CA 1.185 57.657 56.400 0.120 0.000 0.799 59 E CB -0.285 29.469 29.700 0.090 0.000 0.752 59 E HN 0.424 nan 8.360 nan 0.000 0.449 60 N N 0.288 119.118 118.700 0.216 0.000 2.142 60 N HA -0.061 4.678 4.740 -0.002 0.000 0.186 60 N C 1.551 177.362 175.510 0.502 0.000 1.023 60 N CA 0.902 54.144 53.050 0.321 0.000 0.852 60 N CB -0.050 38.615 38.487 0.297 0.000 0.998 60 N HN 0.043 nan 8.380 nan 0.000 0.424 61 R N 0.437 121.205 120.500 0.448 0.000 2.073 61 R HA 0.002 4.340 4.340 -0.002 0.000 0.234 61 R C 2.126 178.574 176.300 0.246 0.000 1.134 61 R CA 1.371 57.688 56.100 0.361 0.000 0.952 61 R CB -0.451 29.940 30.300 0.152 0.000 0.850 61 R HN 0.222 nan 8.270 nan 0.000 0.433 62 A N 0.496 123.421 122.820 0.175 0.000 1.902 62 A HA -0.161 4.157 4.320 -0.002 0.000 0.217 62 A C 2.246 179.873 177.584 0.071 0.000 1.181 62 A CA 1.794 53.892 52.037 0.102 0.000 0.623 62 A CB -0.459 18.600 19.000 0.099 0.000 0.818 62 A HN 0.233 nan 8.150 nan 0.000 0.443 63 S N -1.890 113.896 115.700 0.144 0.000 2.382 63 S HA -0.134 4.335 4.470 -0.002 0.000 0.228 63 S C 1.858 176.469 174.600 0.019 0.000 1.027 63 S CA 1.418 59.697 58.200 0.132 0.000 0.991 63 S CB -0.480 62.880 63.200 0.267 0.000 0.823 63 S HN 0.704 nan 8.310 nan 0.000 0.469 64 Y N 2.324 122.576 120.300 -0.080 0.000 2.200 64 Y HA -0.020 4.528 4.550 -0.003 0.000 0.290 64 Y C 2.165 177.823 175.900 -0.403 0.000 1.137 64 Y CA 1.363 59.231 58.100 -0.387 0.000 1.163 64 Y CB -0.271 38.164 38.460 -0.041 0.000 0.988 64 Y HN -0.017 nan 8.280 nan 0.000 0.518 65 R N 0.812 121.031 120.500 -0.468 0.000 2.115 65 R HA -0.118 4.220 4.340 -0.002 0.000 0.230 65 R C 2.161 177.931 176.300 -0.884 0.000 1.111 65 R CA 1.347 56.909 56.100 -0.896 0.000 0.976 65 R CB -0.967 28.985 30.300 -0.579 0.000 0.870 65 R HN 0.498 nan 8.270 nan 0.000 0.445 66 D N 0.247 120.397 120.400 -0.416 0.000 2.117 66 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 66 D C 1.799 177.928 176.300 -0.286 0.000 0.987 66 D CA 0.905 54.757 54.000 -0.247 0.000 0.829 66 D CB 0.097 40.838 40.800 -0.099 0.000 0.961 66 D HN 0.218 nan 8.370 nan 0.000 0.460 67 L N 0.434 121.429 121.223 -0.380 0.000 2.012 67 L HA -0.196 4.142 4.340 -0.002 0.000 0.210 67 L C 2.617 179.262 176.870 -0.375 0.000 1.073 67 L CA 1.034 55.642 54.840 -0.387 0.000 0.748 67 L CB -0.217 41.485 42.059 -0.595 0.000 0.891 67 L HN 0.089 nan 8.230 nan 0.000 0.431 68 L N -1.202 119.677 121.223 -0.573 0.000 1.988 68 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 68 L C 2.400 179.230 176.870 -0.065 0.000 1.071 68 L CA 1.117 55.718 54.840 -0.399 0.000 0.744 68 L CB -0.639 41.056 42.059 -0.608 0.000 0.893 68 L HN 0.213 nan 8.230 nan 0.000 0.433 69 F N -0.119 119.744 119.950 -0.145 0.000 2.710 69 F HA 0.109 4.635 4.527 -0.002 0.000 0.298 69 F C 2.280 178.043 175.800 -0.062 0.000 1.137 69 F CA 0.290 58.239 58.000 -0.085 0.000 1.444 69 F CB -1.602 37.353 39.000 -0.074 0.000 1.111 69 F HN -0.030 nan 8.300 nan 0.000 0.580 70 G N -0.558 108.276 108.800 0.057 0.000 2.920 70 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.208 70 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.208 70 G C 0.530 175.440 174.900 0.018 0.000 1.159 70 G CA 0.063 45.179 45.100 0.027 0.000 0.784 70 G HN 0.185 nan 8.290 nan 0.000 0.535 71 T N 1.450 116.017 114.554 0.021 0.000 2.817 71 T HA 0.232 4.580 4.350 -0.002 0.000 0.295 71 T C 0.385 175.102 174.700 0.028 0.000 0.958 71 T CA 0.048 62.161 62.100 0.022 0.000 1.157 71 T CB 1.200 70.088 68.868 0.033 0.000 0.898 71 T HN 0.038 nan 8.240 nan 0.000 0.536 72 K N 2.214 122.626 120.400 0.021 0.000 2.368 72 K HA 0.409 4.727 4.320 -0.002 0.000 0.282 72 K C 1.333 177.936 176.600 0.004 0.000 1.035 72 K CA 0.783 57.077 56.287 0.012 0.000 0.973 72 K CB -0.052 32.456 32.500 0.013 0.000 0.957 72 K HN 0.772 nan 8.250 nan 0.000 0.474 73 G N 3.167 111.953 108.800 -0.024 0.000 2.184 73 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.264 73 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.264 73 G C 0.573 175.401 174.900 -0.119 0.000 0.975 73 G CA 0.422 45.478 45.100 -0.074 0.000 0.642 73 G HN 0.583 nan 8.290 nan 0.000 0.536 74 L N 1.523 122.725 121.223 -0.036 0.000 2.265 74 L HA 0.266 4.604 4.340 -0.002 0.000 0.215 74 L C 2.479 179.323 176.870 -0.043 0.000 1.117 74 L CA 2.935 57.783 54.840 0.013 0.000 0.782 74 L CB -0.766 41.335 42.059 0.070 0.000 0.914 74 L HN 0.367 nan 8.230 nan 0.000 0.441 75 G N -1.288 107.459 108.800 -0.087 0.000 2.679 75 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.212 75 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.212 75 G C 1.655 176.462 174.900 -0.155 0.000 1.137 75 G CA 0.398 45.443 45.100 -0.092 0.000 0.787 75 G HN 0.404 nan 8.290 nan 0.000 0.534 76 K N -0.609 119.597 120.400 -0.324 0.000 2.217 76 K HA 0.051 4.369 4.320 -0.002 0.000 0.202 76 K C 1.152 177.507 176.600 -0.409 0.000 1.051 76 K CA 0.789 56.793 56.287 -0.472 0.000 0.952 76 K CB -0.050 31.997 32.500 -0.755 0.000 0.736 76 K HN 0.364 nan 8.250 nan 0.000 0.453 77 F N -0.317 119.668 119.950 0.059 0.000 2.724 77 F HA 0.341 4.866 4.527 -0.002 0.000 0.306 77 F C 0.422 176.292 175.800 0.117 0.000 1.100 77 F CA -0.351 57.705 58.000 0.093 0.000 1.255 77 F CB 0.539 39.601 39.000 0.103 0.000 1.072 77 F HN -0.212 nan 8.300 nan 0.000 0.589 78 I N 0.270 120.943 120.570 0.172 0.000 2.466 78 I HA 0.157 4.326 4.170 -0.002 0.000 0.289 78 I C 0.945 177.046 176.117 -0.027 0.000 1.026 78 I CA -0.328 61.028 61.300 0.092 0.000 1.078 78 I CB 2.061 40.136 38.000 0.125 0.000 1.249 78 I HN -0.055 nan 8.210 nan 0.000 0.429 79 S N 3.367 119.006 115.700 -0.102 0.000 2.456 79 S HA 0.299 4.768 4.470 -0.002 0.000 0.224 79 S C 0.714 175.236 174.600 -0.131 0.000 1.035 79 S CA 0.118 58.239 58.200 -0.132 0.000 0.940 79 S CB 0.525 63.613 63.200 -0.187 0.000 0.799 79 S HN 0.726 nan 8.310 nan 0.000 0.508 80 G N -0.187 108.537 108.800 -0.127 0.000 2.690 80 G HA2 0.688 4.646 3.960 -0.002 0.000 0.293 80 G HA3 0.688 4.646 3.960 -0.002 0.000 0.293 80 G C -1.738 173.182 174.900 0.033 0.000 1.399 80 G CA -0.431 44.650 45.100 -0.031 0.000 0.890 80 G HN 0.656 nan 8.290 nan 0.000 0.485 81 A N 0.779 123.640 122.820 0.069 0.000 2.353 81 A HA 0.734 5.053 4.320 -0.002 0.000 0.299 81 A C -0.432 177.136 177.584 -0.027 0.000 1.089 81 A CA -0.554 51.457 52.037 -0.043 0.000 0.736 81 A CB 0.757 19.531 19.000 -0.376 0.000 1.195 81 A HN 0.663 nan 8.150 nan 0.000 0.447 82 I N 3.163 123.771 120.570 0.062 0.000 2.416 82 I HA 0.293 4.462 4.170 -0.002 0.000 0.288 82 I C -0.324 175.771 176.117 -0.036 0.000 1.051 82 I CA 0.084 61.367 61.300 -0.029 0.000 1.375 82 I CB 0.779 38.834 38.000 0.091 0.000 1.407 82 I HN 0.497 nan 8.210 nan 0.000 0.516 83 L N 5.588 126.738 121.223 -0.122 0.000 2.319 83 L HA 0.528 4.866 4.340 -0.002 0.000 0.267 83 L C -0.584 176.287 176.870 0.001 0.000 1.011 83 L CA -0.797 54.027 54.840 -0.025 0.000 0.818 83 L CB 1.927 43.926 42.059 -0.100 0.000 1.316 83 L HN 0.391 nan 8.230 nan 0.000 0.432 84 F N 0.626 120.545 119.950 -0.051 0.000 2.379 84 F HA 0.175 4.700 4.527 -0.002 0.000 0.332 84 F C 1.446 177.225 175.800 -0.036 0.000 1.096 84 F CA -0.065 57.906 58.000 -0.049 0.000 1.105 84 F CB 1.250 40.245 39.000 -0.008 0.000 1.189 84 F HN 0.679 nan 8.300 nan 0.000 0.515 85 E N 2.521 122.318 120.200 -0.672 0.000 2.108 85 E HA -0.337 4.011 4.350 -0.002 0.000 0.203 85 E C 1.802 178.454 176.600 0.087 0.000 1.022 85 E CA 2.126 58.364 56.400 -0.271 0.000 0.823 85 E CB -0.164 29.380 29.700 -0.260 0.000 0.744 85 E HN 0.904 nan 8.360 nan 0.000 0.456 86 E N -0.712 119.585 120.200 0.161 0.000 2.049 86 E HA -0.217 4.132 4.350 -0.002 0.000 0.198 86 E C 1.987 178.733 176.600 0.243 0.000 1.007 86 E CA 2.077 58.647 56.400 0.284 0.000 0.809 86 E CB -0.101 29.817 29.700 0.363 0.000 0.749 86 E HN 0.283 nan 8.360 nan 0.000 0.450 87 T N 1.500 116.187 114.554 0.222 0.000 2.833 87 T HA -0.168 4.181 4.350 -0.002 0.000 0.269 87 T C 1.742 176.489 174.700 0.079 0.000 1.054 87 T CA 1.029 63.229 62.100 0.168 0.000 1.135 87 T CB -0.240 68.752 68.868 0.206 0.000 0.869 87 T HN 0.117 nan 8.240 nan 0.000 0.466 88 L N 0.306 121.503 121.223 -0.042 0.000 2.131 88 L HA 0.105 4.443 4.340 -0.002 0.000 0.210 88 L C 0.456 177.092 176.870 -0.391 0.000 1.092 88 L CA 1.600 56.264 54.840 -0.293 0.000 0.759 88 L CB -0.481 41.262 42.059 -0.527 0.000 0.903 88 L HN 0.201 nan 8.230 nan 0.000 0.435 89 F N 0.019 120.002 119.950 0.054 0.000 2.883 89 F HA 0.453 4.978 4.527 -0.003 0.000 0.312 89 F C 0.376 176.212 175.800 0.060 0.000 1.246 89 F CA -0.297 57.736 58.000 0.055 0.000 1.238 89 F CB -0.144 38.889 39.000 0.055 0.000 1.195 89 F HN 0.079 nan 8.300 nan 0.000 0.526 90 Q N 1.206 121.106 119.800 0.166 0.000 2.331 90 Q HA 0.455 4.793 4.340 -0.002 0.000 0.272 90 Q C -0.975 175.088 176.000 0.105 0.000 1.062 90 Q CA -0.821 55.066 55.803 0.140 0.000 0.806 90 Q CB 2.086 30.906 28.738 0.137 0.000 1.312 90 Q HN 0.263 nan 8.270 nan 0.000 0.431 91 K N 1.646 122.101 120.400 0.092 0.000 2.106 91 K HA 0.328 4.646 4.320 -0.002 0.000 0.246 91 K C -0.002 176.639 176.600 0.068 0.000 0.987 91 K CA -0.804 55.527 56.287 0.073 0.000 0.904 91 K CB 0.765 33.303 32.500 0.063 0.000 1.071 91 K HN 0.669 nan 8.250 nan 0.000 0.453 92 N N 0.336 119.070 118.700 0.057 0.000 2.514 92 N HA -0.034 4.705 4.740 -0.002 0.000 0.299 92 N C 0.898 176.438 175.510 0.049 0.000 1.292 92 N CA -0.205 52.875 53.050 0.050 0.000 0.963 92 N CB 0.118 38.629 38.487 0.038 0.000 1.124 92 N HN 0.629 nan 8.380 nan 0.000 0.580 93 E N -0.174 120.054 120.200 0.047 0.000 2.055 93 E HA -0.196 4.153 4.350 -0.002 0.000 0.209 93 E C 1.108 177.731 176.600 0.039 0.000 1.036 93 E CA 2.585 59.013 56.400 0.046 0.000 0.849 93 E CB -0.824 28.904 29.700 0.047 0.000 0.767 93 E HN 0.694 nan 8.360 nan 0.000 0.461 94 A N -1.131 121.710 122.820 0.035 0.000 2.359 94 A HA 0.445 4.763 4.320 -0.002 0.000 0.240 94 A C 1.459 179.061 177.584 0.030 0.000 1.306 94 A CA 0.788 52.843 52.037 0.030 0.000 0.898 94 A CB -0.916 18.100 19.000 0.027 0.000 0.956 94 A HN 0.624 nan 8.150 nan 0.000 0.497 95 G N -1.540 107.281 108.800 0.035 0.000 2.179 95 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.260 95 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.260 95 G C 0.237 175.158 174.900 0.034 0.000 0.977 95 G CA 0.202 45.323 45.100 0.035 0.000 0.641 95 G HN 0.805 nan 8.290 nan 0.000 0.533 96 V N 2.379 122.313 119.914 0.034 0.000 2.508 96 V HA 0.343 4.461 4.120 -0.002 0.000 0.281 96 V C -1.363 174.757 176.094 0.044 0.000 1.041 96 V CA -1.191 61.130 62.300 0.034 0.000 1.016 96 V CB 1.190 33.033 31.823 0.033 0.000 0.984 96 V HN 0.119 nan 8.190 nan 0.000 0.478 97 P HA 0.110 nan 4.420 nan 0.000 0.265 97 P C 1.000 178.340 177.300 0.067 0.000 1.193 97 P CA 0.099 63.230 63.100 0.050 0.000 0.765 97 P CB 0.450 32.168 31.700 0.031 0.000 0.823 98 M N 2.580 122.233 119.600 0.089 0.000 2.159 98 M HA -0.122 4.356 4.480 -0.002 0.000 0.263 98 M C 1.819 178.192 176.300 0.121 0.000 1.063 98 M CA 1.696 57.084 55.300 0.146 0.000 1.110 98 M CB -1.125 31.600 32.600 0.208 0.000 1.374 98 M HN 0.205 nan 8.290 nan 0.000 0.411 99 V N -0.569 119.381 119.914 0.060 0.000 2.392 99 V HA -0.235 3.884 4.120 -0.002 0.000 0.249 99 V C 1.857 178.071 176.094 0.199 0.000 1.059 99 V CA 2.083 64.414 62.300 0.052 0.000 1.051 99 V CB -1.421 30.425 31.823 0.038 0.000 0.658 99 V HN 0.327 nan 8.190 nan 0.000 0.455 100 N N 1.008 119.789 118.700 0.136 0.000 2.166 100 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 100 N C 1.765 177.344 175.510 0.114 0.000 1.019 100 N CA 1.720 54.834 53.050 0.108 0.000 0.856 100 N CB -0.685 37.806 38.487 0.007 0.000 0.993 100 N HN 0.494 nan 8.380 nan 0.000 0.426 101 L N 0.325 121.605 121.223 0.094 0.000 2.081 101 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 101 L C 2.022 178.930 176.870 0.063 0.000 1.080 101 L CA 1.000 55.893 54.840 0.088 0.000 0.754 101 L CB -0.388 41.748 42.059 0.129 0.000 0.893 101 L HN 0.184 nan 8.230 nan 0.000 0.433 102 L N -1.716 119.519 121.223 0.019 0.000 2.072 102 L HA -0.192 4.147 4.340 -0.002 0.000 0.205 102 L C 2.506 179.328 176.870 -0.081 0.000 1.079 102 L CA 0.984 55.768 54.840 -0.092 0.000 0.752 102 L CB -0.701 41.210 42.059 -0.246 0.000 0.906 102 L HN 0.232 nan 8.230 nan 0.000 0.436 103 H N 0.050 119.081 119.070 -0.065 0.000 2.353 103 H HA -0.164 4.390 4.556 -0.002 0.000 0.298 103 H C 2.198 177.503 175.328 -0.039 0.000 1.103 103 H CA 1.883 57.899 56.048 -0.054 0.000 1.293 103 H CB -0.104 29.628 29.762 -0.050 0.000 1.372 103 H HN 0.279 nan 8.280 nan 0.000 0.501 104 N N 0.411 119.170 118.700 0.099 0.000 2.069 104 N HA -0.153 4.586 4.740 -0.002 0.000 0.191 104 N C 1.624 177.142 175.510 0.014 0.000 1.031 104 N CA 1.295 54.372 53.050 0.046 0.000 0.852 104 N CB -0.248 38.261 38.487 0.038 0.000 1.018 104 N HN 0.352 nan 8.380 nan 0.000 0.423 105 E N 0.782 120.982 120.200 0.000 0.000 2.476 105 E HA 0.042 4.391 4.350 -0.002 0.000 0.191 105 E C -0.443 176.129 176.600 -0.047 0.000 1.064 105 E CA -0.064 56.323 56.400 -0.022 0.000 0.866 105 E CB -0.417 29.274 29.700 -0.015 0.000 0.952 105 E HN 0.156 nan 8.360 nan 0.000 0.492 106 N N -0.473 118.198 118.700 -0.049 0.000 2.828 106 N HA -0.239 4.500 4.740 -0.002 0.000 0.248 106 N C -0.585 174.863 175.510 -0.103 0.000 1.044 106 N CA 0.957 53.966 53.050 -0.068 0.000 0.851 106 N CB -1.941 36.515 38.487 -0.053 0.000 1.136 106 N HN 0.286 nan 8.380 nan 0.000 0.572 107 I N 1.587 122.081 120.570 -0.126 0.000 2.428 107 I HA 0.204 4.373 4.170 -0.002 0.000 0.289 107 I C 1.057 177.058 176.117 -0.194 0.000 1.019 107 I CA -0.452 60.763 61.300 -0.142 0.000 1.351 107 I CB 0.792 38.705 38.000 -0.144 0.000 1.412 107 I HN -0.051 nan 8.210 nan 0.000 0.513 108 I N 8.469 128.961 120.570 -0.130 0.000 2.396 108 I HA 0.195 4.363 4.170 -0.002 0.000 0.289 108 I C -2.028 174.065 176.117 -0.041 0.000 1.056 108 I CA -1.720 59.525 61.300 -0.091 0.000 1.365 108 I CB 0.472 38.482 38.000 0.018 0.000 1.407 108 I HN 0.270 nan 8.210 nan 0.000 0.509 109 P HA 0.229 nan 4.420 nan 0.000 0.279 109 P C -0.254 176.775 177.300 -0.452 0.000 1.239 109 P CA -0.057 62.872 63.100 -0.285 0.000 0.789 109 P CB 1.423 32.934 31.700 -0.315 0.000 0.933 110 G N 1.585 109.926 108.800 -0.764 0.000 2.714 110 G HA2 0.676 4.634 3.960 -0.002 0.000 0.292 110 G HA3 0.676 4.634 3.960 -0.002 0.000 0.292 110 G C -1.679 172.756 174.900 -0.776 0.000 1.308 110 G CA -0.604 43.618 45.100 -1.464 0.000 0.964 110 G HN 0.508 nan 8.290 nan 0.000 0.484 111 I N -0.488 119.680 120.570 -0.671 0.000 2.607 111 I HA 0.424 4.593 4.170 -0.002 0.000 0.290 111 I C -0.396 175.519 176.117 -0.336 0.000 1.129 111 I CA -1.307 59.683 61.300 -0.517 0.000 1.042 111 I CB 2.114 39.659 38.000 -0.759 0.000 1.242 111 I HN 0.399 nan 8.210 nan 0.000 0.421 112 K N 6.068 126.317 120.400 -0.251 0.000 2.339 112 K HA 0.354 4.672 4.320 -0.002 0.000 0.286 112 K C 0.406 176.919 176.600 -0.144 0.000 1.050 112 K CA 0.180 56.393 56.287 -0.124 0.000 0.956 112 K CB 0.840 33.318 32.500 -0.036 0.000 0.990 112 K HN 0.626 nan 8.250 nan 0.000 0.475 113 V N 0.519 120.428 119.914 -0.010 0.000 3.556 113 V HA 0.076 4.195 4.120 -0.002 0.000 0.287 113 V C 0.530 176.658 176.094 0.057 0.000 1.422 113 V CA -0.135 62.236 62.300 0.119 0.000 1.038 113 V CB -0.152 31.871 31.823 0.332 0.000 0.850 113 V HN 0.810 nan 8.190 nan 0.000 0.437 114 D N 1.436 121.725 120.400 -0.184 0.000 2.339 114 D HA 0.100 4.739 4.640 -0.002 0.000 0.245 114 D C -0.162 175.931 176.300 -0.345 0.000 1.115 114 D CA -0.282 53.349 54.000 -0.615 0.000 0.917 114 D CB 1.604 41.714 40.800 -1.149 0.000 1.192 114 D HN 0.361 nan 8.370 nan 0.000 0.428 115 K N 1.168 121.357 120.400 -0.352 0.000 2.681 115 K HA 0.387 4.706 4.320 -0.002 0.000 0.211 115 K C 0.661 177.164 176.600 -0.161 0.000 1.075 115 K CA -0.238 55.951 56.287 -0.164 0.000 1.141 115 K CB 0.365 32.813 32.500 -0.087 0.000 0.896 115 K HN 0.755 nan 8.250 nan 0.000 0.470 116 G N 1.096 109.760 108.800 -0.225 0.000 2.725 116 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.220 116 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.220 116 G C -0.816 173.984 174.900 -0.166 0.000 1.357 116 G CA -0.980 44.023 45.100 -0.162 0.000 0.866 116 G HN 0.137 nan 8.290 nan 0.000 0.548 117 L N -0.216 120.946 121.223 -0.102 0.000 2.334 117 L HA 0.831 5.169 4.340 -0.002 0.000 0.273 117 L C 0.714 177.561 176.870 -0.037 0.000 1.013 117 L CA -1.145 53.651 54.840 -0.073 0.000 0.816 117 L CB 1.763 43.789 42.059 -0.055 0.000 1.278 117 L HN 1.147 nan 8.230 nan 0.000 0.431 118 V N -1.731 118.173 119.914 -0.018 0.000 3.078 118 V HA 0.539 4.657 4.120 -0.002 0.000 0.311 118 V C -0.609 175.491 176.094 0.010 0.000 1.138 118 V CA -1.054 61.245 62.300 -0.002 0.000 1.007 118 V CB 1.900 33.727 31.823 0.006 0.000 1.045 118 V HN 0.659 nan 8.190 nan 0.000 0.432 119 N N 1.736 120.443 118.700 0.012 0.000 2.492 119 N HA 0.401 5.139 4.740 -0.002 0.000 0.262 119 N C -0.332 175.192 175.510 0.023 0.000 1.202 119 N CA 0.045 53.105 53.050 0.017 0.000 0.926 119 N CB 1.088 39.583 38.487 0.014 0.000 1.078 119 N HN 0.737 nan 8.380 nan 0.000 0.454 120 I N 3.901 124.487 120.570 0.027 0.000 2.396 120 I HA 0.140 4.309 4.170 -0.002 0.000 0.289 120 I C -1.845 174.287 176.117 0.025 0.000 1.056 120 I CA -1.639 59.680 61.300 0.032 0.000 1.365 120 I CB 0.674 38.696 38.000 0.038 0.000 1.407 120 I HN 0.196 nan 8.210 nan 0.000 0.509 121 P HA 0.038 nan 4.420 nan 0.000 0.270 121 P C 0.198 177.508 177.300 0.017 0.000 1.223 121 P CA -0.191 62.919 63.100 0.018 0.000 0.785 121 P CB 0.377 32.087 31.700 0.017 0.000 0.923 122 C N -0.621 118.687 119.300 0.014 0.000 4.392 122 C HA -0.113 4.346 4.460 -0.002 0.000 0.280 122 C C 0.835 175.833 174.990 0.013 0.000 1.381 122 C CA 1.297 60.322 59.018 0.012 0.000 1.871 122 C CB -3.232 24.514 27.740 0.010 0.000 1.323 122 C HN 0.890 nan 8.230 nan 0.000 0.772 123 T N -3.662 110.902 114.554 0.016 0.000 2.901 123 T HA 0.558 4.907 4.350 -0.002 0.000 0.293 123 T C -0.832 173.877 174.700 0.015 0.000 1.084 123 T CA -0.237 61.872 62.100 0.016 0.000 1.008 123 T CB 2.011 70.891 68.868 0.021 0.000 1.170 123 T HN 0.103 nan 8.240 nan 0.000 0.509 124 D N 1.215 121.624 120.400 0.015 0.000 2.551 124 D HA 0.150 4.789 4.640 -0.002 0.000 0.223 124 D C 0.619 176.929 176.300 0.016 0.000 1.144 124 D CA 0.284 54.292 54.000 0.014 0.000 1.025 124 D CB -0.545 40.263 40.800 0.014 0.000 1.085 124 D HN 0.668 nan 8.370 nan 0.000 0.506 125 E N 1.081 121.290 120.200 0.015 0.000 2.722 125 E HA -0.243 4.106 4.350 -0.002 0.000 0.265 125 E C -0.694 175.916 176.600 0.018 0.000 1.081 125 E CA 0.564 56.974 56.400 0.016 0.000 0.781 125 E CB -0.697 29.011 29.700 0.015 0.000 1.372 125 E HN 0.703 nan 8.360 nan 0.000 0.423 126 E N 0.378 120.590 120.200 0.020 0.000 2.383 126 E HA 0.139 4.488 4.350 -0.002 0.000 0.264 126 E C 0.136 176.751 176.600 0.025 0.000 1.050 126 E CA -0.113 56.301 56.400 0.023 0.000 0.896 126 E CB 0.677 30.393 29.700 0.026 0.000 0.982 126 E HN -0.049 nan 8.360 nan 0.000 0.424 127 K N 1.291 121.707 120.400 0.026 0.000 2.159 127 K HA 0.309 4.628 4.320 -0.002 0.000 0.266 127 K C -0.412 176.210 176.600 0.037 0.000 0.975 127 K CA -0.479 55.822 56.287 0.023 0.000 0.865 127 K CB 1.850 34.358 32.500 0.013 0.000 1.087 127 K HN 0.380 nan 8.250 nan 0.000 0.446 128 S N 1.131 116.853 115.700 0.037 0.000 2.503 128 S HA 0.482 4.950 4.470 -0.002 0.000 0.301 128 S C -0.639 173.983 174.600 0.036 0.000 1.087 128 S CA -0.481 57.757 58.200 0.063 0.000 1.042 128 S CB 0.889 64.133 63.200 0.073 0.000 1.043 128 S HN 0.424 nan 8.310 nan 0.000 0.489 129 T N 4.954 119.547 114.554 0.066 0.000 2.799 129 T HA 0.394 4.742 4.350 -0.002 0.000 0.286 129 T C -0.251 174.442 174.700 -0.012 0.000 0.973 129 T CA -0.591 61.465 62.100 -0.073 0.000 1.035 129 T CB 1.033 69.784 68.868 -0.197 0.000 0.932 129 T HN 0.662 nan 8.240 nan 0.000 0.469 130 Q N 0.807 120.509 119.800 -0.164 0.000 2.193 130 Q HA 0.593 4.931 4.340 -0.002 0.000 0.246 130 Q C 0.846 176.740 176.000 -0.177 0.000 0.959 130 Q CA -0.703 55.069 55.803 -0.052 0.000 0.904 130 Q CB 1.699 30.412 28.738 -0.043 0.000 1.238 130 Q HN 1.024 nan 8.270 nan 0.000 0.469 131 G N -0.046 108.838 108.800 0.139 0.000 2.870 131 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.216 131 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.216 131 G C 0.595 175.746 174.900 0.419 0.000 0.973 131 G CA -0.380 44.849 45.100 0.216 0.000 0.807 131 G HN 0.486 nan 8.290 nan 0.000 0.573 132 L N 0.932 122.400 121.223 0.409 0.000 2.275 132 L HA 0.134 4.472 4.340 -0.002 0.000 0.215 132 L C 0.307 177.262 176.870 0.141 0.000 1.119 132 L CA 0.608 55.586 54.840 0.230 0.000 0.790 132 L CB -0.314 41.827 42.059 0.137 0.000 0.919 132 L HN 0.068 nan 8.230 nan 0.000 0.443 133 D N 1.170 121.646 120.400 0.127 0.000 2.346 133 D HA 0.266 4.905 4.640 -0.002 0.000 0.260 133 D C 1.198 177.536 176.300 0.064 0.000 1.252 133 D CA 1.014 55.060 54.000 0.078 0.000 0.895 133 D CB 0.898 41.737 40.800 0.065 0.000 1.097 133 D HN 0.287 nan 8.370 nan 0.000 0.489 134 G N 2.075 110.901 108.800 0.043 0.000 2.143 134 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.249 134 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.249 134 G C 0.996 175.912 174.900 0.027 0.000 0.981 134 G CA 0.392 45.505 45.100 0.022 0.000 0.665 134 G HN 0.501 nan 8.290 nan 0.000 0.528 135 L N 0.877 122.139 121.223 0.064 0.000 2.017 135 L HA 0.325 4.664 4.340 -0.002 0.000 0.208 135 L C 2.959 179.856 176.870 0.045 0.000 1.073 135 L CA 3.161 58.059 54.840 0.096 0.000 0.745 135 L CB -1.094 41.054 42.059 0.148 0.000 0.894 135 L HN 0.793 nan 8.230 nan 0.000 0.432 136 A N -0.764 122.063 122.820 0.012 0.000 1.917 136 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 136 A C 2.143 179.710 177.584 -0.028 0.000 1.182 136 A CA 1.901 53.928 52.037 -0.015 0.000 0.633 136 A CB -0.601 18.382 19.000 -0.027 0.000 0.819 136 A HN 0.562 nan 8.150 nan 0.000 0.448 137 E N -0.141 120.037 120.200 -0.037 0.000 2.072 137 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 137 E C 2.258 178.788 176.600 -0.116 0.000 0.985 137 E CA 0.877 57.240 56.400 -0.061 0.000 0.801 137 E CB -0.400 29.267 29.700 -0.055 0.000 0.750 137 E HN 0.627 nan 8.360 nan 0.000 0.452 138 R N 0.208 120.617 120.500 -0.152 0.000 2.081 138 R HA -0.084 4.254 4.340 -0.002 0.000 0.235 138 R C 2.583 178.623 176.300 -0.434 0.000 1.131 138 R CA 1.372 57.241 56.100 -0.384 0.000 0.960 138 R CB -0.718 29.409 30.300 -0.288 0.000 0.856 138 R HN 0.210 nan 8.270 nan 0.000 0.436 139 C N 1.119 120.373 119.300 -0.077 0.000 2.413 139 C HA -0.093 4.365 4.460 -0.002 0.000 0.276 139 C C 2.487 177.522 174.990 0.074 0.000 1.236 139 C CA 0.732 59.804 59.018 0.089 0.000 1.735 139 C CB -0.670 27.119 27.740 0.082 0.000 2.031 139 C HN 0.473 nan 8.230 nan 0.000 0.474 140 K N 0.574 120.976 120.400 0.003 0.000 2.063 140 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 140 K C 2.028 178.669 176.600 0.069 0.000 1.048 140 K CA 1.579 57.882 56.287 0.026 0.000 0.928 140 K CB -0.262 32.228 32.500 -0.015 0.000 0.713 140 K HN 0.582 nan 8.250 nan 0.000 0.442 141 E N -0.293 119.895 120.200 -0.020 0.000 2.106 141 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 141 E C 1.735 178.430 176.600 0.159 0.000 0.984 141 E CA 0.971 57.380 56.400 0.014 0.000 0.806 141 E CB 0.081 29.708 29.700 -0.121 0.000 0.750 141 E HN 0.285 nan 8.360 nan 0.000 0.458 142 Y N -1.100 119.292 120.300 0.152 0.000 2.293 142 Y HA -0.181 4.367 4.550 -0.002 0.000 0.291 142 Y C 1.990 177.908 175.900 0.029 0.000 1.137 142 Y CA 0.841 58.981 58.100 0.066 0.000 1.202 142 Y CB -0.883 37.591 38.460 0.022 0.000 0.990 142 Y HN 0.230 nan 8.280 nan 0.000 0.537 143 Y N 0.981 121.359 120.300 0.129 0.000 2.200 143 Y HA -0.180 4.368 4.550 -0.002 0.000 0.290 143 Y C 2.183 178.113 175.900 0.049 0.000 1.137 143 Y CA 1.621 59.756 58.100 0.060 0.000 1.163 143 Y CB -0.175 38.309 38.460 0.040 0.000 0.988 143 Y HN -0.055 nan 8.280 nan 0.000 0.518 144 K N -0.152 120.373 120.400 0.208 0.000 2.103 144 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 144 K C 2.150 178.771 176.600 0.035 0.000 1.048 144 K CA 1.135 57.495 56.287 0.121 0.000 0.930 144 K CB -0.345 32.244 32.500 0.148 0.000 0.716 144 K HN 0.382 nan 8.250 nan 0.000 0.444 145 A N 0.066 122.916 122.820 0.050 0.000 2.168 145 A HA 0.062 4.381 4.320 -0.002 0.000 0.215 145 A C 1.549 179.046 177.584 -0.145 0.000 1.152 145 A CA 1.407 53.408 52.037 -0.059 0.000 0.716 145 A CB -0.259 18.567 19.000 -0.289 0.000 0.794 145 A HN 0.484 nan 8.150 nan 0.000 0.465 146 G N -2.589 106.112 108.800 -0.166 0.000 2.255 146 G HA2 0.184 4.143 3.960 -0.002 0.000 0.196 146 G HA3 0.184 4.143 3.960 -0.002 0.000 0.196 146 G C 0.422 175.178 174.900 -0.241 0.000 0.998 146 G CA 0.009 45.003 45.100 -0.177 0.000 0.656 146 G HN 1.490 nan 8.290 nan 0.000 0.490 147 A N 0.541 123.222 122.820 -0.231 0.000 2.488 147 A HA 0.651 4.970 4.320 -0.002 0.000 0.249 147 A C 1.289 178.777 177.584 -0.159 0.000 1.083 147 A CA 0.514 52.408 52.037 -0.238 0.000 0.768 147 A CB 0.265 19.128 19.000 -0.229 0.000 1.017 147 A HN 0.254 nan 8.150 nan 0.000 0.496 148 R N 0.961 121.392 120.500 -0.116 0.000 2.476 148 R HA 0.230 4.569 4.340 -0.002 0.000 0.276 148 R C -0.783 175.636 176.300 0.198 0.000 0.941 148 R CA 0.352 56.493 56.100 0.068 0.000 1.088 148 R CB -0.177 30.165 30.300 0.069 0.000 1.216 148 R HN 0.808 nan 8.270 nan 0.000 0.533 149 F N -2.184 117.758 119.950 -0.014 0.000 2.668 149 F HA 0.817 5.342 4.527 -0.003 0.000 0.309 149 F C -1.534 174.272 175.800 0.010 0.000 1.117 149 F CA -1.695 56.302 58.000 -0.006 0.000 0.951 149 F CB 0.991 39.971 39.000 -0.033 0.000 1.323 149 F HN -0.140 nan 8.300 nan 0.000 0.451 150 A N 2.026 124.952 122.820 0.177 0.000 2.435 150 A HA 0.872 5.191 4.320 -0.002 0.000 0.296 150 A C -1.527 176.255 177.584 0.331 0.000 1.147 150 A CA -0.908 51.219 52.037 0.149 0.000 0.775 150 A CB 2.080 21.238 19.000 0.263 0.000 1.340 150 A HN 0.838 nan 8.150 nan 0.000 0.427 151 K N 0.879 121.434 120.400 0.259 0.000 2.513 151 K HA 0.341 4.659 4.320 -0.002 0.000 0.251 151 K C -2.376 174.264 176.600 0.067 0.000 0.939 151 K CA -0.314 56.099 56.287 0.211 0.000 0.793 151 K CB 1.840 34.423 32.500 0.138 0.000 1.241 151 K HN 0.817 nan 8.250 nan 0.000 0.431 152 W N 6.558 127.639 121.300 -0.366 0.000 2.756 152 W HA 0.374 5.032 4.660 -0.003 0.000 0.333 152 W C -1.443 174.882 176.519 -0.323 0.000 1.025 152 W CA -0.594 56.392 57.345 -0.599 0.000 1.246 152 W CB 1.127 29.612 29.460 -1.626 0.000 1.358 152 W HN 0.689 nan 8.180 nan 0.000 0.444 153 R N 4.028 124.371 120.500 -0.262 0.000 2.294 153 R HA 0.517 4.856 4.340 -0.002 0.000 0.319 153 R C -0.244 175.968 176.300 -0.146 0.000 0.984 153 R CA 0.155 56.182 56.100 -0.123 0.000 0.861 153 R CB 1.311 31.549 30.300 -0.102 0.000 1.104 153 R HN 0.464 nan 8.270 nan 0.000 0.451 154 T N -0.039 114.521 114.554 0.010 0.000 2.908 154 T HA 0.562 4.910 4.350 -0.002 0.000 0.290 154 T C -0.730 173.987 174.700 0.027 0.000 1.034 154 T CA -0.760 61.360 62.100 0.033 0.000 1.010 154 T CB 1.887 70.831 68.868 0.127 0.000 1.068 154 T HN 0.225 nan 8.240 nan 0.000 0.481 155 V N 2.957 122.884 119.914 0.022 0.000 2.483 155 V HA 0.558 4.676 4.120 -0.002 0.000 0.297 155 V C -0.786 175.325 176.094 0.027 0.000 1.027 155 V CA -0.763 61.550 62.300 0.022 0.000 0.855 155 V CB 1.153 32.984 31.823 0.013 0.000 0.995 155 V HN 0.833 nan 8.190 nan 0.000 0.424 156 L N 5.354 126.592 121.223 0.026 0.000 2.330 156 L HA 0.840 5.178 4.340 -0.002 0.000 0.271 156 L C -0.200 176.675 176.870 0.009 0.000 1.013 156 L CA -0.744 54.108 54.840 0.019 0.000 0.816 156 L CB 2.132 44.202 42.059 0.018 0.000 1.287 156 L HN 0.583 nan 8.230 nan 0.000 0.435 157 V N -0.754 119.160 119.914 0.001 0.000 2.680 157 V HA 0.629 4.748 4.120 -0.002 0.000 0.309 157 V C -0.369 175.701 176.094 -0.041 0.000 1.052 157 V CA -0.714 61.582 62.300 -0.007 0.000 0.908 157 V CB 1.755 33.585 31.823 0.012 0.000 1.001 157 V HN 0.563 nan 8.190 nan 0.000 0.431 158 I N 3.699 124.216 120.570 -0.088 0.000 2.307 158 I HA 0.524 4.693 4.170 -0.002 0.000 0.289 158 I C -0.741 175.328 176.117 -0.081 0.000 1.021 158 I CA 0.262 61.459 61.300 -0.171 0.000 1.224 158 I CB 1.112 38.810 38.000 -0.502 0.000 1.376 158 I HN 0.721 nan 8.210 nan 0.000 0.470 159 D N 4.707 125.084 120.400 -0.039 0.000 2.386 159 D HA 0.169 4.808 4.640 -0.002 0.000 0.247 159 D C 0.827 177.127 176.300 0.000 0.000 1.336 159 D CA -0.392 53.611 54.000 0.005 0.000 0.976 159 D CB 1.478 42.290 40.800 0.020 0.000 1.257 159 D HN 0.475 nan 8.370 nan 0.000 0.570 160 T N 1.099 115.657 114.554 0.007 0.000 2.788 160 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 160 T C 1.929 176.636 174.700 0.012 0.000 1.044 160 T CA 1.273 63.377 62.100 0.006 0.000 1.139 160 T CB -0.004 68.876 68.868 0.020 0.000 0.867 160 T HN 0.432 nan 8.240 nan 0.000 0.454 161 A N 2.198 125.030 122.820 0.019 0.000 1.902 161 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 161 A C 2.046 179.638 177.584 0.013 0.000 1.181 161 A CA 1.218 53.266 52.037 0.017 0.000 0.623 161 A CB -0.392 18.620 19.000 0.020 0.000 0.818 161 A HN 0.498 nan 8.150 nan 0.000 0.443 162 K N -0.699 119.709 120.400 0.013 0.000 2.520 162 K HA 0.278 4.596 4.320 -0.002 0.000 0.205 162 K C 0.799 177.403 176.600 0.008 0.000 1.035 162 K CA 0.341 56.635 56.287 0.011 0.000 1.188 162 K CB -0.229 32.279 32.500 0.013 0.000 0.894 162 K HN 0.581 nan 8.250 nan 0.000 0.497 163 G N 2.507 111.311 108.800 0.006 0.000 2.321 163 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.287 163 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.287 163 G C -0.377 174.524 174.900 0.001 0.000 1.018 163 G CA 0.449 45.551 45.100 0.003 0.000 0.855 163 G HN 0.316 nan 8.290 nan 0.000 0.507 164 K N 1.022 121.420 120.400 -0.003 0.000 2.172 164 K HA 0.396 4.714 4.320 -0.002 0.000 0.276 164 K C -2.293 174.293 176.600 -0.023 0.000 1.013 164 K CA -1.820 54.464 56.287 -0.006 0.000 0.913 164 K CB 1.940 34.439 32.500 -0.002 0.000 1.055 164 K HN 0.086 nan 8.250 nan 0.000 0.461 165 P HA -0.015 nan 4.420 nan 0.000 0.276 165 P C -0.254 177.052 177.300 0.010 0.000 1.230 165 P CA -0.241 62.860 63.100 0.001 0.000 0.776 165 P CB 0.690 32.393 31.700 0.006 0.000 0.888 166 T N -0.781 113.784 114.554 0.017 0.000 2.816 166 T HA 0.137 4.486 4.350 -0.002 0.000 0.282 166 T C 0.896 175.615 174.700 0.030 0.000 0.993 166 T CA -0.264 61.848 62.100 0.019 0.000 0.994 166 T CB 0.265 69.144 68.868 0.018 0.000 1.025 166 T HN 0.157 nan 8.240 nan 0.000 0.529 167 D N -0.190 120.225 120.400 0.026 0.000 2.149 167 D HA -0.068 4.571 4.640 -0.002 0.000 0.198 167 D C 1.907 178.242 176.300 0.057 0.000 0.990 167 D CA 0.684 54.704 54.000 0.034 0.000 0.839 167 D CB -0.237 40.568 40.800 0.008 0.000 0.948 167 D HN 0.461 nan 8.370 nan 0.000 0.460 168 L N 0.228 121.478 121.223 0.044 0.000 2.046 168 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 168 L C 2.296 179.214 176.870 0.079 0.000 1.077 168 L CA 1.401 56.275 54.840 0.057 0.000 0.747 168 L CB -0.342 41.738 42.059 0.035 0.000 0.896 168 L HN 0.079 nan 8.230 nan 0.000 0.432 169 S N 0.117 115.855 115.700 0.064 0.000 2.356 169 S HA -0.196 4.273 4.470 -0.002 0.000 0.223 169 S C 1.946 176.595 174.600 0.081 0.000 1.032 169 S CA 1.320 59.558 58.200 0.064 0.000 1.005 169 S CB -0.345 62.882 63.200 0.045 0.000 0.867 169 S HN 0.433 nan 8.310 nan 0.000 0.449 170 I N 0.525 121.147 120.570 0.087 0.000 2.286 170 I HA -0.161 4.007 4.170 -0.002 0.000 0.248 170 I C 2.742 178.944 176.117 0.141 0.000 1.115 170 I CA 1.635 62.995 61.300 0.100 0.000 1.392 170 I CB -0.498 37.559 38.000 0.096 0.000 1.065 170 I HN 0.493 nan 8.210 nan 0.000 0.418 171 H N 0.188 119.294 119.070 0.060 0.000 2.415 171 H HA -0.132 4.422 4.556 -0.002 0.000 0.297 171 H C 2.131 177.534 175.328 0.124 0.000 1.048 171 H CA 1.278 57.375 56.048 0.081 0.000 1.365 171 H CB 0.456 30.237 29.762 0.031 0.000 1.421 171 H HN 0.233 nan 8.280 nan 0.000 0.533 172 E N 0.457 120.737 120.200 0.134 0.000 2.058 172 E HA -0.124 4.225 4.350 -0.002 0.000 0.194 172 E C 2.028 178.698 176.600 0.117 0.000 0.997 172 E CA 2.176 58.649 56.400 0.121 0.000 0.801 172 E CB -0.369 29.398 29.700 0.110 0.000 0.746 172 E HN 0.272 nan 8.360 nan 0.000 0.450 173 T N 0.394 115.006 114.554 0.096 0.000 2.708 173 T HA -0.085 4.263 4.350 -0.002 0.000 0.266 173 T C 1.851 176.578 174.700 0.046 0.000 1.037 173 T CA 1.748 63.904 62.100 0.093 0.000 1.146 173 T CB -0.695 68.220 68.868 0.078 0.000 0.865 173 T HN 0.380 nan 8.240 nan 0.000 0.435 174 A N 1.156 123.979 122.820 0.005 0.000 1.865 174 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 174 A C 2.205 179.742 177.584 -0.079 0.000 1.191 174 A CA 1.468 53.474 52.037 -0.052 0.000 0.623 174 A CB -1.136 17.830 19.000 -0.055 0.000 0.826 174 A HN 0.736 nan 8.150 nan 0.000 0.444 175 W N 0.497 121.604 121.300 -0.322 0.000 2.388 175 W HA -0.097 4.563 4.660 0.000 0.000 0.294 175 W C 2.179 178.595 176.519 -0.170 0.000 1.212 175 W CA 1.337 58.520 57.345 -0.269 0.000 1.271 175 W CB -0.379 28.912 29.460 -0.281 0.000 1.126 175 W HN 0.407 nan 8.180 nan 0.000 0.535 176 G N 1.228 110.039 108.800 0.018 0.000 2.459 176 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 176 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 176 G C 1.581 176.262 174.900 -0.365 0.000 1.183 176 G CA 1.171 46.231 45.100 -0.068 0.000 0.776 176 G HN 0.228 nan 8.290 nan 0.000 0.552 177 L N 0.686 121.744 121.223 -0.275 0.000 2.046 177 L HA -0.073 4.265 4.340 -0.002 0.000 0.208 177 L C 3.423 180.100 176.870 -0.321 0.000 1.077 177 L CA 1.044 55.690 54.840 -0.323 0.000 0.747 177 L CB -0.362 41.614 42.059 -0.139 0.000 0.896 177 L HN 0.320 nan 8.230 nan 0.000 0.432 178 A N -0.303 122.288 122.820 -0.381 0.000 1.902 178 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 178 A C 2.390 179.657 177.584 -0.528 0.000 1.181 178 A CA 1.223 52.984 52.037 -0.460 0.000 0.623 178 A CB -0.361 18.307 19.000 -0.554 0.000 0.818 178 A HN 0.242 nan 8.150 nan 0.000 0.443 179 R N -1.393 118.744 120.500 -0.604 0.000 2.073 179 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 179 R C 2.134 178.183 176.300 -0.418 0.000 1.134 179 R CA 1.749 57.546 56.100 -0.506 0.000 0.952 179 R CB -1.226 28.809 30.300 -0.441 0.000 0.850 179 R HN 0.780 nan 8.270 nan 0.000 0.433 180 Y N 1.445 121.341 120.300 -0.674 0.000 2.114 180 Y HA -0.246 4.302 4.550 -0.003 0.000 0.282 180 Y C 2.228 177.880 175.900 -0.413 0.000 1.165 180 Y CA 1.529 59.209 58.100 -0.701 0.000 1.148 180 Y CB -0.562 37.097 38.460 -1.335 0.000 0.972 180 Y HN 0.059 nan 8.280 nan 0.000 0.504 181 A N 0.412 122.768 122.820 -0.774 0.000 1.877 181 A HA -0.219 4.099 4.320 -0.002 0.000 0.216 181 A C 2.519 179.809 177.584 -0.490 0.000 1.186 181 A CA 2.659 54.249 52.037 -0.745 0.000 0.620 181 A CB -1.526 17.199 19.000 -0.459 0.000 0.822 181 A HN 0.689 nan 8.150 nan 0.000 0.443 182 S N -0.433 115.037 115.700 -0.383 0.000 2.423 182 S HA -0.041 4.428 4.470 -0.002 0.000 0.231 182 S C 1.810 176.268 174.600 -0.237 0.000 1.014 182 S CA 1.130 59.164 58.200 -0.277 0.000 0.965 182 S CB -0.477 62.571 63.200 -0.255 0.000 0.785 182 S HN 0.397 nan 8.310 nan 0.000 0.495 183 I N 1.454 121.869 120.570 -0.257 0.000 2.233 183 I HA -0.113 4.056 4.170 -0.002 0.000 0.243 183 I C 2.631 178.648 176.117 -0.166 0.000 1.093 183 I CA 0.682 61.876 61.300 -0.178 0.000 1.380 183 I CB -1.514 36.405 38.000 -0.136 0.000 1.067 183 I HN 0.423 nan 8.210 nan 0.000 0.413 184 C N 0.663 119.818 119.300 -0.243 0.000 2.413 184 C HA -0.189 4.270 4.460 -0.002 0.000 0.278 184 C C 2.893 177.792 174.990 -0.151 0.000 1.224 184 C CA 0.809 59.712 59.018 -0.192 0.000 1.732 184 C CB -1.174 26.373 27.740 -0.322 0.000 2.050 184 C HN 0.525 nan 8.230 nan 0.000 0.463 185 Q N -0.024 119.664 119.800 -0.186 0.000 2.135 185 Q HA -0.285 4.053 4.340 -0.002 0.000 0.204 185 Q C 2.275 178.204 176.000 -0.119 0.000 0.981 185 Q CA 1.545 57.265 55.803 -0.138 0.000 0.856 185 Q CB -0.350 28.301 28.738 -0.145 0.000 0.902 185 Q HN 0.726 nan 8.270 nan 0.000 0.425 186 Q N 0.541 120.266 119.800 -0.125 0.000 2.124 186 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 186 Q C 0.668 176.600 176.000 -0.113 0.000 0.977 186 Q CA 0.902 56.639 55.803 -0.109 0.000 0.850 186 Q CB 0.248 28.924 28.738 -0.103 0.000 0.901 186 Q HN 0.352 nan 8.270 nan 0.000 0.429 187 N N 0.436 119.069 118.700 -0.112 0.000 2.320 187 N HA 0.105 4.843 4.740 -0.002 0.000 0.237 187 N C -0.695 174.721 175.510 -0.158 0.000 1.129 187 N CA 0.056 53.033 53.050 -0.122 0.000 0.854 187 N CB 0.529 38.972 38.487 -0.072 0.000 1.083 187 N HN 0.204 nan 8.380 nan 0.000 0.504 188 R N -0.191 120.214 120.500 -0.158 0.000 3.776 188 R HA -0.133 4.205 4.340 -0.002 0.000 0.312 188 R C -0.730 175.578 176.300 0.013 0.000 1.181 188 R CA 0.617 56.621 56.100 -0.161 0.000 0.836 188 R CB -2.023 27.993 30.300 -0.473 0.000 1.324 188 R HN 0.260 nan 8.270 nan 0.000 0.501 189 L N 0.691 121.928 121.223 0.024 0.000 2.362 189 L HA 0.452 4.791 4.340 -0.002 0.000 0.275 189 L C 0.562 177.453 176.870 0.035 0.000 0.998 189 L CA -1.160 53.731 54.840 0.086 0.000 0.820 189 L CB 2.211 44.325 42.059 0.091 0.000 1.270 189 L HN -0.210 nan 8.230 nan 0.000 0.415 190 V N 4.953 124.923 119.914 0.094 0.000 2.446 190 V HA 0.135 4.254 4.120 -0.002 0.000 0.276 190 V C -1.893 174.245 176.094 0.073 0.000 1.030 190 V CA -1.046 61.287 62.300 0.054 0.000 1.033 190 V CB 0.653 32.513 31.823 0.061 0.000 0.993 190 V HN 0.561 nan 8.190 nan 0.000 0.477 191 P HA 0.350 nan 4.420 nan 0.000 0.293 191 P C -0.458 176.895 177.300 0.089 0.000 1.300 191 P CA -0.324 62.743 63.100 -0.055 0.000 0.792 191 P CB 0.904 32.304 31.700 -0.501 0.000 0.925 192 I N 4.030 124.753 120.570 0.254 0.000 2.347 192 I HA 0.089 4.258 4.170 -0.002 0.000 0.294 192 I C 0.350 176.607 176.117 0.234 0.000 1.090 192 I CA -0.641 60.763 61.300 0.174 0.000 1.314 192 I CB 0.790 38.894 38.000 0.172 0.000 1.423 192 I HN 0.029 nan 8.210 nan 0.000 0.503 193 V N 6.760 126.743 119.914 0.115 0.000 2.389 193 V HA 0.131 4.249 4.120 -0.002 0.000 0.264 193 V C 0.447 176.559 176.094 0.030 0.000 1.049 193 V CA -0.335 62.018 62.300 0.088 0.000 0.932 193 V CB 0.801 32.580 31.823 -0.074 0.000 1.011 193 V HN 0.719 nan 8.190 nan 0.000 0.475 194 E N 8.083 128.325 120.200 0.069 0.000 2.256 194 E HA 0.350 4.698 4.350 -0.002 0.000 0.243 194 E C -2.628 174.007 176.600 0.058 0.000 0.925 194 E CA -1.968 54.464 56.400 0.054 0.000 0.748 194 E CB 1.789 31.527 29.700 0.063 0.000 1.206 194 E HN 0.470 nan 8.360 nan 0.000 0.428 195 P HA 0.183 nan 4.420 nan 0.000 0.227 195 P C -0.786 176.540 177.300 0.043 0.000 1.815 195 P CA -0.328 62.796 63.100 0.040 0.000 1.134 195 P CB 0.226 31.939 31.700 0.022 0.000 1.795 196 E N 3.445 123.673 120.200 0.047 0.000 2.265 196 E HA 0.152 4.500 4.350 -0.002 0.000 0.272 196 E C -0.426 176.197 176.600 0.039 0.000 1.067 196 E CA -0.443 55.987 56.400 0.050 0.000 0.900 196 E CB 0.280 30.013 29.700 0.054 0.000 1.017 196 E HN 0.378 nan 8.360 nan 0.000 0.431 197 I N 6.534 127.124 120.570 0.033 0.000 2.301 197 I HA 0.114 4.282 4.170 -0.002 0.000 0.292 197 I C 0.268 176.391 176.117 0.010 0.000 1.046 197 I CA -0.512 60.795 61.300 0.011 0.000 1.282 197 I CB 0.571 38.567 38.000 -0.006 0.000 1.409 197 I HN 0.435 nan 8.210 nan 0.000 0.484 198 L N 5.452 126.683 121.223 0.014 0.000 2.485 198 L HA 0.070 4.408 4.340 -0.002 0.000 0.275 198 L C 1.556 178.418 176.870 -0.013 0.000 1.207 198 L CA -0.008 54.848 54.840 0.026 0.000 0.855 198 L CB 0.710 42.803 42.059 0.056 0.000 1.114 198 L HN 0.747 nan 8.230 nan 0.000 0.485 199 A N 1.784 124.523 122.820 -0.134 0.000 2.235 199 A HA -0.032 4.286 4.320 -0.002 0.000 0.208 199 A C 0.625 177.985 177.584 -0.373 0.000 1.172 199 A CA 0.041 51.836 52.037 -0.403 0.000 0.786 199 A CB -0.481 17.878 19.000 -1.069 0.000 0.804 199 A HN 0.770 nan 8.150 nan 0.000 0.479 200 D N 0.494 120.865 120.400 -0.047 0.000 2.472 200 D HA 0.390 5.029 4.640 -0.002 0.000 0.237 200 D C 0.766 177.155 176.300 0.147 0.000 1.141 200 D CA 2.027 56.108 54.000 0.136 0.000 0.875 200 D CB 0.714 41.613 40.800 0.165 0.000 1.192 200 D HN 0.601 nan 8.370 nan 0.000 0.450 201 G N 2.692 111.562 108.800 0.117 0.000 2.479 201 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.686 201 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.686 201 G C -2.724 172.165 174.900 -0.018 0.000 1.295 201 G CA -0.725 44.446 45.100 0.119 0.000 0.922 201 G HN 0.329 nan 8.290 nan 0.000 0.582 202 P HA 0.196 nan 4.420 nan 0.000 0.263 202 P C 0.394 177.649 177.300 -0.075 0.000 1.448 202 P CA -0.042 63.024 63.100 -0.057 0.000 0.983 202 P CB -0.570 31.132 31.700 0.003 0.000 1.481 203 H N -0.767 118.299 119.070 -0.008 0.000 2.771 203 H HA 0.383 4.938 4.556 -0.002 0.000 0.364 203 H C 0.641 175.962 175.328 -0.010 0.000 1.133 203 H CA -0.682 55.360 56.048 -0.009 0.000 1.423 203 H CB -0.016 29.737 29.762 -0.015 0.000 1.425 203 H HN -0.057 nan 8.280 nan 0.000 0.606 204 S N 2.199 117.953 115.700 0.091 0.000 2.624 204 S HA 0.032 4.500 4.470 -0.002 0.000 0.263 204 S C 1.390 176.052 174.600 0.104 0.000 1.287 204 S CA -0.512 57.718 58.200 0.050 0.000 0.990 204 S CB 0.694 63.925 63.200 0.052 0.000 0.950 204 S HN 0.828 nan 8.310 nan 0.000 0.561 205 I N 0.510 121.117 120.570 0.062 0.000 2.361 205 I HA -0.155 4.014 4.170 -0.002 0.000 0.251 205 I C 2.171 178.339 176.117 0.085 0.000 1.133 205 I CA 1.562 62.907 61.300 0.075 0.000 1.413 205 I CB -0.239 37.795 38.000 0.057 0.000 1.073 205 I HN 0.779 nan 8.210 nan 0.000 0.424 206 E N -0.102 120.145 120.200 0.078 0.000 2.106 206 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 206 E C 2.125 178.762 176.600 0.061 0.000 0.984 206 E CA 1.302 57.745 56.400 0.071 0.000 0.806 206 E CB -0.126 29.614 29.700 0.065 0.000 0.750 206 E HN 0.333 nan 8.360 nan 0.000 0.458 207 V N 0.298 120.255 119.914 0.072 0.000 2.358 207 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 207 V C 2.370 178.473 176.094 0.015 0.000 1.047 207 V CA 1.616 63.946 62.300 0.049 0.000 1.035 207 V CB -0.361 31.506 31.823 0.073 0.000 0.658 207 V HN 0.547 nan 8.190 nan 0.000 0.452 208 C N 0.483 119.819 119.300 0.060 0.000 2.429 208 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 208 C C 3.075 178.071 174.990 0.011 0.000 1.262 208 C CA 0.828 59.854 59.018 0.013 0.000 1.733 208 C CB -1.210 26.595 27.740 0.109 0.000 2.010 208 C HN 0.574 nan 8.230 nan 0.000 0.483 209 A N -0.034 122.804 122.820 0.030 0.000 1.902 209 A HA -0.075 4.243 4.320 -0.002 0.000 0.217 209 A C 2.368 179.959 177.584 0.011 0.000 1.181 209 A CA 2.304 54.352 52.037 0.019 0.000 0.623 209 A CB -0.901 18.114 19.000 0.025 0.000 0.818 209 A HN 0.476 nan 8.150 nan 0.000 0.443 210 V N -0.451 119.470 119.914 0.013 0.000 2.295 210 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 210 V C 2.586 178.682 176.094 0.003 0.000 1.049 210 V CA 2.025 64.331 62.300 0.010 0.000 1.024 210 V CB -0.616 31.215 31.823 0.013 0.000 0.648 210 V HN 0.384 nan 8.190 nan 0.000 0.447 211 V N -0.305 119.601 119.914 -0.013 0.000 2.358 211 V HA -0.230 3.888 4.120 -0.002 0.000 0.246 211 V C 2.550 178.641 176.094 -0.004 0.000 1.047 211 V CA 2.463 64.750 62.300 -0.021 0.000 1.035 211 V CB -1.011 30.774 31.823 -0.064 0.000 0.658 211 V HN 0.608 nan 8.190 nan 0.000 0.452 212 T N -0.543 114.011 114.554 -0.001 0.000 2.746 212 T HA -0.303 4.046 4.350 -0.002 0.000 0.267 212 T C 1.897 176.614 174.700 0.028 0.000 1.039 212 T CA 1.963 64.073 62.100 0.017 0.000 1.142 212 T CB -0.241 68.640 68.868 0.021 0.000 0.866 212 T HN 0.537 nan 8.240 nan 0.000 0.444 213 Q N 0.884 120.696 119.800 0.020 0.000 2.050 213 Q HA -0.157 4.181 4.340 -0.002 0.000 0.202 213 Q C 2.367 178.390 176.000 0.037 0.000 0.980 213 Q CA 1.568 57.385 55.803 0.023 0.000 0.840 213 Q CB -0.097 28.649 28.738 0.013 0.000 0.898 213 Q HN 0.469 nan 8.270 nan 0.000 0.424 214 K N -0.441 119.979 120.400 0.034 0.000 2.057 214 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 214 K C 1.928 178.564 176.600 0.060 0.000 1.049 214 K CA 1.418 57.731 56.287 0.043 0.000 0.931 214 K CB -0.011 32.507 32.500 0.031 0.000 0.714 214 K HN 0.110 nan 8.250 nan 0.000 0.440 215 V N 1.717 121.664 119.914 0.055 0.000 2.295 215 V HA -0.246 3.872 4.120 -0.002 0.000 0.246 215 V C 2.336 178.484 176.094 0.091 0.000 1.049 215 V CA 1.627 63.966 62.300 0.065 0.000 1.024 215 V CB -0.330 31.521 31.823 0.047 0.000 0.648 215 V HN 0.340 nan 8.190 nan 0.000 0.447 216 L N -0.132 121.156 121.223 0.108 0.000 2.093 216 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 216 L C 2.738 179.769 176.870 0.268 0.000 1.085 216 L CA 1.719 56.677 54.840 0.198 0.000 0.755 216 L CB -0.658 41.510 42.059 0.182 0.000 0.904 216 L HN 0.434 nan 8.230 nan 0.000 0.435 217 S N -0.781 115.014 115.700 0.158 0.000 2.370 217 S HA -0.290 4.179 4.470 -0.002 0.000 0.226 217 S C 2.229 176.932 174.600 0.172 0.000 1.033 217 S CA 1.802 60.089 58.200 0.144 0.000 1.011 217 S CB -0.490 62.761 63.200 0.085 0.000 0.852 217 S HN 0.592 nan 8.310 nan 0.000 0.457 218 C N 0.580 119.969 119.300 0.149 0.000 2.466 218 C HA 0.099 4.557 4.460 -0.002 0.000 0.278 218 C C 2.564 177.634 174.990 0.133 0.000 1.288 218 C CA 0.855 59.967 59.018 0.156 0.000 1.722 218 C CB -1.465 26.366 27.740 0.152 0.000 2.017 218 C HN 0.496 nan 8.230 nan 0.000 0.488 219 V N 0.388 120.356 119.914 0.090 0.000 2.295 219 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 219 V C 2.203 178.235 176.094 -0.103 0.000 1.049 219 V CA 2.486 64.762 62.300 -0.040 0.000 1.024 219 V CB -0.934 30.816 31.823 -0.122 0.000 0.648 219 V HN 0.516 nan 8.190 nan 0.000 0.447 220 F N 0.357 120.309 119.950 0.004 0.000 2.234 220 F HA -0.127 4.398 4.527 -0.002 0.000 0.299 220 F C 2.347 178.157 175.800 0.017 0.000 1.087 220 F CA 1.792 59.790 58.000 -0.003 0.000 1.340 220 F CB -0.348 38.650 39.000 -0.003 0.000 1.031 220 F HN 0.063 nan 8.300 nan 0.000 0.500 221 K N 0.958 121.478 120.400 0.199 0.000 2.057 221 K HA -0.102 4.216 4.320 -0.002 0.000 0.207 221 K C 2.117 178.800 176.600 0.138 0.000 1.049 221 K CA 1.460 57.845 56.287 0.162 0.000 0.931 221 K CB -0.667 31.937 32.500 0.172 0.000 0.714 221 K HN 0.106 nan 8.250 nan 0.000 0.440 222 A N 0.374 123.260 122.820 0.111 0.000 1.902 222 A HA -0.111 4.207 4.320 -0.002 0.000 0.217 222 A C 2.012 179.530 177.584 -0.109 0.000 1.181 222 A CA 1.515 53.588 52.037 0.059 0.000 0.623 222 A CB -0.685 18.314 19.000 -0.002 0.000 0.818 222 A HN 0.275 nan 8.150 nan 0.000 0.443 223 L N 0.013 121.154 121.223 -0.135 0.000 2.013 223 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 223 L C 2.778 179.594 176.870 -0.089 0.000 1.073 223 L CA 2.006 56.744 54.840 -0.170 0.000 0.753 223 L CB -0.846 41.092 42.059 -0.202 0.000 0.890 223 L HN 0.439 nan 8.230 nan 0.000 0.432 224 Q N -0.676 119.123 119.800 -0.002 0.000 2.119 224 Q HA -0.198 4.141 4.340 -0.002 0.000 0.201 224 Q C 2.136 178.149 176.000 0.021 0.000 0.972 224 Q CA 1.339 57.159 55.803 0.029 0.000 0.847 224 Q CB -0.160 28.622 28.738 0.074 0.000 0.903 224 Q HN 0.632 nan 8.270 nan 0.000 0.433 225 E N 0.662 120.885 120.200 0.038 0.000 2.107 225 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 225 E C 1.499 178.095 176.600 -0.007 0.000 0.982 225 E CA 0.419 56.865 56.400 0.077 0.000 0.809 225 E CB 0.064 29.895 29.700 0.217 0.000 0.756 225 E HN 0.319 nan 8.360 nan 0.000 0.459 226 N N -0.144 118.467 118.700 -0.150 0.000 2.461 226 N HA -0.027 4.712 4.740 -0.002 0.000 0.188 226 N C 0.658 176.073 175.510 -0.159 0.000 1.134 226 N CA 0.787 53.692 53.050 -0.242 0.000 0.878 226 N CB 0.972 39.188 38.487 -0.452 0.000 0.972 226 N HN 0.237 nan 8.380 nan 0.000 0.456 227 G N 0.832 109.573 108.800 -0.098 0.000 2.147 227 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 227 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 227 G C 0.082 174.929 174.900 -0.088 0.000 1.005 227 G CA -0.084 44.975 45.100 -0.069 0.000 0.713 227 G HN 0.153 nan 8.290 nan 0.000 0.515 228 V N 0.861 120.706 119.914 -0.114 0.000 2.585 228 V HA 0.336 4.454 4.120 -0.002 0.000 0.296 228 V C 1.049 177.098 176.094 -0.075 0.000 1.035 228 V CA -0.185 62.039 62.300 -0.126 0.000 1.084 228 V CB 1.485 33.206 31.823 -0.169 0.000 0.953 228 V HN 0.462 nan 8.190 nan 0.000 0.483 229 L N 6.069 127.249 121.223 -0.071 0.000 2.342 229 L HA 0.240 4.579 4.340 -0.002 0.000 0.285 229 L C 0.944 177.797 176.870 -0.028 0.000 1.095 229 L CA 0.641 55.457 54.840 -0.040 0.000 0.843 229 L CB 0.194 42.228 42.059 -0.042 0.000 1.201 229 L HN 0.592 nan 8.230 nan 0.000 0.445 230 L N 2.750 123.977 121.223 0.007 0.000 2.131 230 L HA -0.168 4.170 4.340 -0.002 0.000 0.210 230 L C 1.756 178.645 176.870 0.031 0.000 1.092 230 L CA 1.017 55.882 54.840 0.042 0.000 0.759 230 L CB -0.165 41.960 42.059 0.109 0.000 0.903 230 L HN 0.685 nan 8.230 nan 0.000 0.435 231 E N 0.002 120.214 120.200 0.020 0.000 2.209 231 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 231 E C 1.567 178.163 176.600 -0.007 0.000 0.993 231 E CA 1.126 57.534 56.400 0.012 0.000 0.819 231 E CB -0.164 29.540 29.700 0.006 0.000 0.745 231 E HN 0.419 nan 8.360 nan 0.000 0.477 232 G N -0.866 107.921 108.800 -0.021 0.000 4.098 232 G HA2 0.561 4.519 3.960 -0.002 0.000 0.300 232 G HA3 0.561 4.519 3.960 -0.002 0.000 0.300 232 G C -0.364 174.506 174.900 -0.049 0.000 1.187 232 G CA 0.256 45.335 45.100 -0.034 0.000 0.964 232 G HN 0.246 nan 8.290 nan 0.000 0.559 233 A N -0.031 122.760 122.820 -0.047 0.000 2.566 233 A HA 0.912 5.231 4.320 -0.002 0.000 0.292 233 A C -1.378 176.170 177.584 -0.061 0.000 1.112 233 A CA -0.591 51.408 52.037 -0.064 0.000 0.707 233 A CB 1.548 20.497 19.000 -0.085 0.000 1.302 233 A HN 0.244 nan 8.150 nan 0.000 0.409 234 L N 0.365 121.544 121.223 -0.073 0.000 2.388 234 L HA 0.612 4.950 4.340 -0.002 0.000 0.264 234 L C -1.227 175.586 176.870 -0.095 0.000 0.998 234 L CA -0.849 53.933 54.840 -0.097 0.000 0.817 234 L CB 2.100 44.074 42.059 -0.141 0.000 1.338 234 L HN 0.689 nan 8.230 nan 0.000 0.414 235 L N 2.474 123.622 121.223 -0.124 0.000 2.317 235 L HA 0.459 4.798 4.340 -0.002 0.000 0.281 235 L C -0.389 176.382 176.870 -0.165 0.000 1.024 235 L CA -0.032 54.733 54.840 -0.125 0.000 0.810 235 L CB 1.254 43.265 42.059 -0.080 0.000 1.240 235 L HN 0.565 nan 8.230 nan 0.000 0.427 236 K N 6.755 127.095 120.400 -0.100 0.000 2.606 236 K HA 0.517 4.836 4.320 -0.002 0.000 0.196 236 K C -2.762 173.829 176.600 -0.016 0.000 1.048 236 K CA -1.540 54.702 56.287 -0.074 0.000 1.017 236 K CB 0.832 33.328 32.500 -0.008 0.000 1.413 236 K HN 0.399 nan 8.250 nan 0.000 0.568 237 P HA 0.138 nan 4.420 nan 0.000 0.285 237 P C -1.070 176.342 177.300 0.187 0.000 1.280 237 P CA -0.620 62.516 63.100 0.060 0.000 0.862 237 P CB 0.765 32.486 31.700 0.034 0.000 1.153 238 N N 1.357 120.152 118.700 0.157 0.000 2.479 238 N HA 0.064 4.802 4.740 -0.002 0.000 0.257 238 N C 0.089 175.720 175.510 0.202 0.000 1.232 238 N CA -0.120 53.029 53.050 0.165 0.000 0.920 238 N CB 0.289 38.828 38.487 0.087 0.000 1.105 238 N HN 0.380 nan 8.380 nan 0.000 0.444 239 M N 0.956 120.628 119.600 0.120 0.000 2.245 239 M HA 0.052 4.531 4.480 -0.002 0.000 0.330 239 M C -0.060 176.239 176.300 -0.001 0.000 1.098 239 M CA -0.437 54.839 55.300 -0.040 0.000 1.172 239 M CB 0.861 33.337 32.600 -0.208 0.000 1.467 239 M HN 0.271 nan 8.290 nan 0.000 0.454 240 V N 2.638 122.546 119.914 -0.009 0.000 2.405 240 V HA 0.262 4.380 4.120 -0.002 0.000 0.264 240 V C 0.427 176.524 176.094 0.004 0.000 1.048 240 V CA -0.074 62.232 62.300 0.010 0.000 0.966 240 V CB -0.130 31.701 31.823 0.013 0.000 1.015 240 V HN 1.019 nan 8.190 nan 0.000 0.477 241 T N 2.327 116.888 114.554 0.013 0.000 2.841 241 T HA 0.832 5.181 4.350 -0.002 0.000 0.296 241 T C -0.213 174.485 174.700 -0.003 0.000 1.166 241 T CA -0.354 61.743 62.100 -0.005 0.000 1.007 241 T CB 1.900 70.746 68.868 -0.038 0.000 1.253 241 T HN 0.837 nan 8.240 nan 0.000 0.511 242 A N 0.499 123.289 122.820 -0.050 0.000 2.366 242 A HA 0.719 5.038 4.320 -0.002 0.000 0.249 242 A C 1.040 178.427 177.584 -0.329 0.000 1.084 242 A CA -0.097 51.858 52.037 -0.137 0.000 0.794 242 A CB -0.637 18.304 19.000 -0.098 0.000 1.034 242 A HN 1.429 nan 8.150 nan 0.000 0.491 243 G N -1.185 107.182 108.800 -0.722 0.000 2.614 243 G HA2 0.293 4.252 3.960 -0.002 0.000 0.239 243 G HA3 0.293 4.252 3.960 -0.002 0.000 0.239 243 G C 0.294 174.998 174.900 -0.326 0.000 1.240 243 G CA -0.046 44.577 45.100 -0.795 0.000 0.842 243 G HN 0.608 nan 8.290 nan 0.000 0.584 244 Y N -0.012 120.211 120.300 -0.128 0.000 2.207 244 Y HA -0.056 4.493 4.550 -0.002 0.000 0.287 244 Y C 2.596 178.456 175.900 -0.066 0.000 1.156 244 Y CA 1.441 59.500 58.100 -0.068 0.000 1.182 244 Y CB -0.083 38.358 38.460 -0.032 0.000 0.979 244 Y HN 0.486 nan 8.280 nan 0.000 0.521 245 E N -0.818 119.428 120.200 0.077 0.000 2.445 245 E HA 0.067 4.416 4.350 -0.002 0.000 0.189 245 E C -0.488 176.106 176.600 -0.009 0.000 1.069 245 E CA -0.180 56.242 56.400 0.037 0.000 0.871 245 E CB -0.293 29.430 29.700 0.039 0.000 0.991 245 E HN 0.220 nan 8.360 nan 0.000 0.481 246 C N 0.278 119.553 119.300 -0.042 0.000 2.265 246 C HA 0.347 4.806 4.460 -0.002 0.000 0.332 246 C C 1.392 176.366 174.990 -0.026 0.000 1.248 246 C CA 0.376 59.361 59.018 -0.055 0.000 1.727 246 C CB -1.309 26.362 27.740 -0.116 0.000 2.348 246 C HN 0.714 nan 8.230 nan 0.000 0.519 247 T N 3.832 118.377 114.554 -0.013 0.000 13.512 247 T HA -0.347 4.002 4.350 -0.002 0.000 0.419 247 T C 0.649 175.349 174.700 -0.001 0.000 1.441 247 T CA 2.549 64.645 62.100 -0.005 0.000 2.352 247 T CB -1.541 67.323 68.868 -0.006 0.000 2.794 247 T HN 2.421 nan 8.240 nan 0.000 0.542 248 A N 1.149 123.969 122.820 0.000 0.000 2.024 248 A HA 0.491 4.810 4.320 -0.002 0.000 0.230 248 A C 0.242 177.829 177.584 0.005 0.000 2.870 248 A CA 0.701 52.741 52.037 0.004 0.000 2.011 248 A CB -0.399 18.603 19.000 0.004 0.000 0.245 248 A HN 0.948 nan 8.150 nan 0.000 0.872 249 K N -1.366 119.036 120.400 0.004 0.000 2.183 249 K HA 0.682 5.000 4.320 -0.002 0.000 0.312 249 K C 0.174 176.778 176.600 0.007 0.000 1.317 249 K CA 0.635 56.925 56.287 0.006 0.000 0.753 249 K CB -1.037 31.465 32.500 0.005 0.000 3.418 249 K HN 1.578 nan 8.250 nan 0.000 1.162 250 T N -0.349 114.209 114.554 0.006 0.000 0.659 250 T HA -0.181 4.167 4.350 -0.002 0.000 0.761 250 T C -0.119 174.590 174.700 0.015 0.000 0.991 250 T CA 0.610 62.716 62.100 0.011 0.000 4.013 250 T CB -1.965 66.907 68.868 0.007 0.000 2.266 250 T HN 0.723 nan 8.240 nan 0.000 0.391 251 T N 2.804 117.369 114.554 0.018 0.000 2.907 251 T HA 0.401 4.749 4.350 -0.002 0.000 0.298 251 T C 1.727 176.444 174.700 0.028 0.000 1.017 251 T CA 0.517 62.629 62.100 0.020 0.000 1.118 251 T CB 1.267 70.144 68.868 0.016 0.000 0.948 251 T HN 1.010 nan 8.240 nan 0.000 0.531 252 T N 2.996 117.568 114.554 0.030 0.000 2.897 252 T HA -0.132 4.217 4.350 -0.002 0.000 0.271 252 T C 1.739 176.469 174.700 0.049 0.000 1.084 252 T CA 1.793 63.914 62.100 0.034 0.000 1.123 252 T CB -0.149 68.742 68.868 0.038 0.000 0.865 252 T HN 0.727 nan 8.240 nan 0.000 0.496 253 Q N 0.442 120.274 119.800 0.052 0.000 2.230 253 Q HA -0.021 4.317 4.340 -0.002 0.000 0.202 253 Q C 2.046 178.108 176.000 0.104 0.000 0.963 253 Q CA 1.456 57.301 55.803 0.070 0.000 0.866 253 Q CB 0.021 28.785 28.738 0.044 0.000 0.931 253 Q HN 0.519 nan 8.270 nan 0.000 0.452 254 D N -0.429 120.023 120.400 0.087 0.000 2.120 254 D HA -0.087 4.551 4.640 -0.002 0.000 0.202 254 D C 1.933 178.315 176.300 0.137 0.000 0.972 254 D CA 0.803 54.881 54.000 0.130 0.000 0.837 254 D CB -0.251 40.599 40.800 0.084 0.000 0.989 254 D HN 0.025 nan 8.370 nan 0.000 0.469 255 V N 1.345 121.303 119.914 0.073 0.000 2.317 255 V HA -0.249 3.870 4.120 -0.002 0.000 0.251 255 V C 2.461 178.572 176.094 0.028 0.000 1.065 255 V CA 2.225 64.545 62.300 0.033 0.000 1.049 255 V CB -0.980 30.843 31.823 0.000 0.000 0.651 255 V HN 0.276 nan 8.190 nan 0.000 0.450 256 G N -1.492 107.348 108.800 0.065 0.000 2.394 256 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.215 256 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.215 256 G C 1.499 176.483 174.900 0.139 0.000 1.165 256 G CA 0.855 46.002 45.100 0.079 0.000 0.784 256 G HN 0.492 nan 8.290 nan 0.000 0.535 257 F N 1.151 121.128 119.950 0.045 0.000 2.084 257 F HA 0.093 4.619 4.527 -0.002 0.000 0.296 257 F C 2.315 178.150 175.800 0.059 0.000 1.111 257 F CA 1.155 59.192 58.000 0.061 0.000 1.224 257 F CB -0.273 38.757 39.000 0.050 0.000 0.991 257 F HN 0.023 nan 8.300 nan 0.000 0.471 258 L N -0.348 120.885 121.223 0.017 0.000 2.291 258 L HA -0.140 4.199 4.340 -0.002 0.000 0.214 258 L C 2.228 179.040 176.870 -0.098 0.000 1.120 258 L CA 1.421 56.199 54.840 -0.103 0.000 0.799 258 L CB -0.857 41.246 42.059 0.073 0.000 0.925 258 L HN 0.162 nan 8.230 nan 0.000 0.446 259 T N -1.243 113.280 114.554 -0.052 0.000 2.770 259 T HA -0.113 4.236 4.350 -0.002 0.000 0.263 259 T C 2.002 176.690 174.700 -0.020 0.000 1.039 259 T CA 1.200 63.282 62.100 -0.030 0.000 1.142 259 T CB -0.106 68.717 68.868 -0.075 0.000 0.868 259 T HN 0.022 nan 8.240 nan 0.000 0.435 260 V N 1.527 121.423 119.914 -0.030 0.000 2.343 260 V HA -0.157 3.961 4.120 -0.002 0.000 0.247 260 V C 2.655 178.733 176.094 -0.025 0.000 1.051 260 V CA 1.670 63.979 62.300 0.014 0.000 1.036 260 V CB -0.582 31.306 31.823 0.109 0.000 0.654 260 V HN 0.347 nan 8.190 nan 0.000 0.451 261 R N -0.124 120.253 120.500 -0.205 0.000 2.082 261 R HA -0.194 4.145 4.340 -0.002 0.000 0.234 261 R C 2.425 178.668 176.300 -0.095 0.000 1.136 261 R CA 2.333 58.296 56.100 -0.229 0.000 0.935 261 R CB -0.683 29.325 30.300 -0.486 0.000 0.842 261 R HN 0.527 nan 8.270 nan 0.000 0.430 262 T N 1.805 116.305 114.554 -0.090 0.000 2.653 262 T HA -0.183 4.165 4.350 -0.002 0.000 0.268 262 T C 1.811 176.490 174.700 -0.035 0.000 1.035 262 T CA 1.663 63.737 62.100 -0.043 0.000 1.154 262 T CB -0.192 68.661 68.868 -0.025 0.000 0.862 262 T HN 0.204 nan 8.240 nan 0.000 0.441 263 L N 0.146 121.342 121.223 -0.045 0.000 2.056 263 L HA -0.040 4.298 4.340 -0.002 0.000 0.207 263 L C 2.865 179.763 176.870 0.047 0.000 1.078 263 L CA 1.288 56.049 54.840 -0.131 0.000 0.749 263 L CB -0.471 41.390 42.059 -0.330 0.000 0.901 263 L HN 0.165 nan 8.230 nan 0.000 0.433 264 R N -0.091 120.533 120.500 0.208 0.000 2.193 264 R HA -0.090 4.248 4.340 -0.002 0.000 0.229 264 R C 2.082 178.456 176.300 0.123 0.000 1.110 264 R CA 0.843 57.110 56.100 0.279 0.000 0.988 264 R CB -0.111 30.298 30.300 0.183 0.000 0.871 264 R HN 0.405 nan 8.270 nan 0.000 0.458 265 R N -0.457 120.070 120.500 0.046 0.000 2.280 265 R HA 0.042 4.381 4.340 -0.002 0.000 0.195 265 R C 1.398 177.687 176.300 -0.018 0.000 0.935 265 R CA 1.339 57.446 56.100 0.011 0.000 1.033 265 R CB 0.456 30.757 30.300 0.000 0.000 0.964 265 R HN 0.303 nan 8.270 nan 0.000 0.489 266 T N -3.690 110.830 114.554 -0.057 0.000 3.010 266 T HA 0.168 4.517 4.350 -0.002 0.000 0.252 266 T C 0.611 175.075 174.700 -0.394 0.000 0.963 266 T CA -0.186 61.826 62.100 -0.146 0.000 0.952 266 T CB 0.256 69.067 68.868 -0.095 0.000 1.182 266 T HN -0.155 nan 8.240 nan 0.000 0.495 267 V N 5.423 125.112 119.914 -0.374 0.000 2.333 267 V HA 0.445 4.564 4.120 -0.002 0.000 0.274 267 V C -2.372 173.663 176.094 -0.098 0.000 1.028 267 V CA -2.169 59.757 62.300 -0.624 0.000 0.851 267 V CB 0.970 32.385 31.823 -0.680 0.000 1.000 267 V HN 0.337 nan 8.190 nan 0.000 0.456 268 P HA 0.215 nan 4.420 nan 0.000 0.271 268 P C -2.166 175.280 177.300 0.243 0.000 1.218 268 P CA -1.705 61.421 63.100 0.043 0.000 0.780 268 P CB 0.667 32.352 31.700 -0.025 0.000 0.901 269 P HA -0.098 nan 4.420 nan 0.000 0.231 269 P C 1.184 178.553 177.300 0.114 0.000 1.158 269 P CA 0.906 64.042 63.100 0.060 0.000 0.763 269 P CB -0.353 31.250 31.700 -0.162 0.000 0.805 270 A N 0.177 123.059 122.820 0.103 0.000 2.019 270 A HA -0.082 4.236 4.320 -0.002 0.000 0.219 270 A C 1.337 178.993 177.584 0.120 0.000 1.164 270 A CA 0.450 52.537 52.037 0.084 0.000 0.644 270 A CB -1.046 17.991 19.000 0.061 0.000 0.805 270 A HN 0.196 nan 8.150 nan 0.000 0.449 271 L N 0.850 122.185 121.223 0.187 0.000 2.500 271 L HA 0.112 4.450 4.340 -0.002 0.000 0.272 271 L C -1.681 175.307 176.870 0.197 0.000 1.149 271 L CA -1.163 53.779 54.840 0.169 0.000 0.897 271 L CB 1.054 43.204 42.059 0.152 0.000 1.178 271 L HN 0.083 nan 8.230 nan 0.000 0.473 272 P HA -0.005 nan 4.420 nan 0.000 0.217 272 P C 0.300 177.660 177.300 0.100 0.000 1.150 272 P CA 0.612 63.761 63.100 0.081 0.000 0.832 272 P CB 0.312 32.017 31.700 0.009 0.000 0.787 273 G N -2.308 106.505 108.800 0.021 0.000 2.632 273 G HA2 0.440 4.399 3.960 -0.002 0.000 0.292 273 G HA3 0.440 4.399 3.960 -0.002 0.000 0.292 273 G C -1.932 172.844 174.900 -0.207 0.000 1.465 273 G CA -0.362 44.711 45.100 -0.046 0.000 0.824 273 G HN -0.162 nan 8.290 nan 0.000 0.509 274 V N 0.746 120.461 119.914 -0.332 0.000 2.427 274 V HA 0.579 4.698 4.120 -0.002 0.000 0.286 274 V C 0.400 176.173 176.094 -0.535 0.000 1.034 274 V CA -0.648 61.341 62.300 -0.520 0.000 0.893 274 V CB 1.428 32.767 31.823 -0.806 0.000 0.982 274 V HN 1.134 nan 8.190 nan 0.000 0.452 275 V N 2.332 121.976 119.914 -0.450 0.000 2.275 275 V HA 0.575 4.694 4.120 -0.002 0.000 0.272 275 V C -0.443 175.515 176.094 -0.226 0.000 1.028 275 V CA -0.589 61.510 62.300 -0.335 0.000 0.810 275 V CB 0.170 31.834 31.823 -0.265 0.000 1.043 275 V HN 0.480 nan 8.190 nan 0.000 0.453 276 F N 5.113 125.049 119.950 -0.023 0.000 2.506 276 F HA 0.535 5.061 4.527 -0.002 0.000 0.351 276 F C 0.467 176.396 175.800 0.215 0.000 1.136 276 F CA -0.413 57.639 58.000 0.085 0.000 1.298 276 F CB 0.984 40.066 39.000 0.136 0.000 1.145 276 F HN 0.641 nan 8.300 nan 0.000 0.593 277 L N 0.393 121.868 121.223 0.419 0.000 2.307 277 L HA 0.511 4.850 4.340 -0.002 0.000 0.282 277 L C 0.774 177.822 176.870 0.296 0.000 1.051 277 L CA -0.246 54.803 54.840 0.348 0.000 0.804 277 L CB 1.292 43.476 42.059 0.208 0.000 1.197 277 L HN 0.587 nan 8.230 nan 0.000 0.431 278 S N 1.190 116.989 115.700 0.166 0.000 2.527 278 S HA 0.330 4.799 4.470 -0.002 0.000 0.222 278 S C 1.269 175.862 174.600 -0.013 0.000 0.985 278 S CA 0.096 58.238 58.200 -0.096 0.000 0.921 278 S CB -0.975 61.898 63.200 -0.545 0.000 0.772 278 S HN 1.643 nan 8.310 nan 0.000 0.529 279 G N 1.723 110.559 108.800 0.060 0.000 2.629 279 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.313 279 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.313 279 G C 0.739 175.694 174.900 0.091 0.000 1.217 279 G CA 0.178 45.339 45.100 0.100 0.000 0.994 279 G HN 1.388 nan 8.290 nan 0.000 0.549 280 G N 0.245 109.153 108.800 0.180 0.000 3.337 280 G HA2 0.475 4.434 3.960 -0.002 0.000 0.246 280 G HA3 0.475 4.434 3.960 -0.002 0.000 0.246 280 G C 0.635 175.552 174.900 0.028 0.000 1.131 280 G CA 0.853 45.999 45.100 0.077 0.000 0.773 280 G HN 0.756 nan 8.290 nan 0.000 0.544 281 Q N 0.961 120.780 119.800 0.033 0.000 2.454 281 Q HA 0.337 4.675 4.340 -0.002 0.000 0.247 281 Q C 0.881 176.842 176.000 -0.066 0.000 1.028 281 Q CA -0.092 55.702 55.803 -0.015 0.000 0.910 281 Q CB 0.849 29.553 28.738 -0.057 0.000 1.276 281 Q HN 0.376 nan 8.270 nan 0.000 0.489 282 S N 0.233 115.898 115.700 -0.059 0.000 2.608 282 S HA 0.017 4.485 4.470 -0.002 0.000 0.261 282 S C 0.690 175.229 174.600 -0.103 0.000 1.314 282 S CA -0.450 57.711 58.200 -0.066 0.000 0.992 282 S CB 0.751 63.927 63.200 -0.040 0.000 0.935 282 S HN 0.655 nan 8.310 nan 0.000 0.564 283 E N 0.339 120.484 120.200 -0.091 0.000 2.077 283 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 283 E C 1.860 178.393 176.600 -0.111 0.000 0.989 283 E CA 1.381 57.711 56.400 -0.117 0.000 0.800 283 E CB -0.177 29.482 29.700 -0.070 0.000 0.746 283 E HN 0.824 nan 8.360 nan 0.000 0.452 284 E N 1.223 121.391 120.200 -0.052 0.000 2.072 284 E HA -0.170 4.178 4.350 -0.002 0.000 0.191 284 E C 1.892 178.483 176.600 -0.015 0.000 0.985 284 E CA 1.072 57.469 56.400 -0.006 0.000 0.801 284 E CB 0.100 29.825 29.700 0.042 0.000 0.750 284 E HN 0.135 nan 8.360 nan 0.000 0.452 285 E N 0.203 120.384 120.200 -0.032 0.000 2.072 285 E HA -0.150 4.198 4.350 -0.002 0.000 0.191 285 E C 2.060 178.621 176.600 -0.065 0.000 0.985 285 E CA 1.054 57.437 56.400 -0.028 0.000 0.801 285 E CB -0.447 29.239 29.700 -0.024 0.000 0.750 285 E HN 0.369 nan 8.360 nan 0.000 0.452 286 A N 1.117 123.853 122.820 -0.140 0.000 1.948 286 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 286 A C 2.486 180.015 177.584 -0.092 0.000 1.177 286 A CA 1.956 53.860 52.037 -0.222 0.000 0.636 286 A CB -0.442 18.210 19.000 -0.580 0.000 0.815 286 A HN 0.153 nan 8.150 nan 0.000 0.449 287 S N -0.920 114.694 115.700 -0.143 0.000 2.377 287 S HA -0.056 4.413 4.470 -0.002 0.000 0.223 287 S C 1.898 176.412 174.600 -0.144 0.000 1.030 287 S CA 1.154 59.200 58.200 -0.258 0.000 0.970 287 S CB -0.287 62.539 63.200 -0.623 0.000 0.830 287 S HN 0.341 nan 8.310 nan 0.000 0.473 288 V N 3.100 123.015 119.914 0.002 0.000 2.343 288 V HA -0.143 3.975 4.120 -0.002 0.000 0.247 288 V C 2.074 178.208 176.094 0.066 0.000 1.051 288 V CA 1.473 63.847 62.300 0.123 0.000 1.036 288 V CB -0.712 31.188 31.823 0.129 0.000 0.654 288 V HN 0.413 nan 8.190 nan 0.000 0.451 289 N N 0.053 118.763 118.700 0.016 0.000 2.171 289 N HA -0.093 4.646 4.740 -0.002 0.000 0.184 289 N C 1.671 177.164 175.510 -0.028 0.000 1.021 289 N CA 1.095 54.138 53.050 -0.012 0.000 0.854 289 N CB -0.468 37.989 38.487 -0.049 0.000 0.994 289 N HN 0.379 nan 8.380 nan 0.000 0.426 290 L N 1.675 122.895 121.223 -0.005 0.000 2.083 290 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 290 L C 1.767 178.677 176.870 0.066 0.000 1.083 290 L CA 1.606 56.461 54.840 0.025 0.000 0.752 290 L CB -0.939 41.191 42.059 0.118 0.000 0.899 290 L HN 0.129 nan 8.230 nan 0.000 0.433 291 N N -1.330 117.414 118.700 0.073 0.000 2.142 291 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 291 N C 1.790 177.377 175.510 0.128 0.000 1.023 291 N CA 1.560 54.685 53.050 0.126 0.000 0.852 291 N CB -0.117 38.483 38.487 0.189 0.000 0.998 291 N HN 0.365 nan 8.380 nan 0.000 0.424 292 S N -0.028 115.732 115.700 0.100 0.000 2.382 292 S HA -0.035 4.434 4.470 -0.002 0.000 0.228 292 S C 1.901 176.575 174.600 0.124 0.000 1.027 292 S CA 0.890 59.150 58.200 0.101 0.000 0.991 292 S CB -0.295 62.950 63.200 0.074 0.000 0.823 292 S HN 0.357 nan 8.310 nan 0.000 0.469 293 I N 2.079 122.709 120.570 0.100 0.000 2.179 293 I HA -0.192 3.976 4.170 -0.002 0.000 0.242 293 I C 2.034 178.331 176.117 0.299 0.000 1.088 293 I CA 1.012 62.392 61.300 0.134 0.000 1.357 293 I CB -0.312 37.699 38.000 0.017 0.000 1.051 293 I HN 0.288 nan 8.210 nan 0.000 0.409 294 N N 0.789 119.650 118.700 0.268 0.000 2.416 294 N HA 0.005 4.743 4.740 -0.002 0.000 0.177 294 N C 1.847 177.493 175.510 0.227 0.000 1.036 294 N CA 1.048 54.291 53.050 0.322 0.000 0.901 294 N CB 0.023 38.663 38.487 0.256 0.000 0.976 294 N HN 0.285 nan 8.380 nan 0.000 0.444 295 A N 1.066 123.996 122.820 0.182 0.000 2.070 295 A HA -0.033 4.286 4.320 -0.002 0.000 0.220 295 A C 1.361 179.013 177.584 0.113 0.000 1.159 295 A CA 0.588 52.704 52.037 0.132 0.000 0.656 295 A CB -0.481 18.589 19.000 0.116 0.000 0.800 295 A HN 0.209 nan 8.150 nan 0.000 0.453 296 L N 1.051 122.368 121.223 0.156 0.000 2.437 296 L HA 0.347 4.686 4.340 -0.002 0.000 0.243 296 L C 1.259 178.106 176.870 -0.039 0.000 1.346 296 L CA 0.061 54.978 54.840 0.128 0.000 1.233 296 L CB -1.350 40.856 42.059 0.245 0.000 1.436 296 L HN 0.561 nan 8.230 nan 0.000 0.416 297 G N 2.620 111.385 108.800 -0.059 0.000 2.791 297 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.256 297 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.256 297 G C -2.700 172.015 174.900 -0.308 0.000 1.380 297 G CA -1.032 43.986 45.100 -0.137 0.000 0.904 297 G HN 0.384 nan 8.290 nan 0.000 0.563 298 P HA 0.397 nan 4.420 nan 0.000 0.278 298 P C -0.388 176.706 177.300 -0.343 0.000 1.238 298 P CA -0.250 62.720 63.100 -0.217 0.000 0.794 298 P CB 0.806 32.453 31.700 -0.089 0.000 0.955 299 H N 1.856 120.930 119.070 0.006 0.000 2.651 299 H HA 0.276 4.830 4.556 -0.002 0.000 0.353 299 H C -1.522 173.651 175.328 -0.259 0.000 1.178 299 H CA -1.700 54.301 56.048 -0.078 0.000 1.224 299 H CB 0.509 30.352 29.762 0.135 0.000 1.702 299 H HN 0.263 nan 8.280 nan 0.000 0.550 300 P HA -0.027 nan 4.420 nan 0.000 0.233 300 P C -0.164 176.752 177.300 -0.639 0.000 1.167 300 P CA 0.963 63.624 63.100 -0.731 0.000 0.770 300 P CB 0.463 31.470 31.700 -1.155 0.000 0.837 301 W N -1.311 120.017 121.300 0.048 0.000 2.992 301 W HA 0.703 5.362 4.660 -0.002 0.000 0.342 301 W C -0.683 175.847 176.519 0.019 0.000 1.176 301 W CA -1.774 55.574 57.345 0.004 0.000 1.118 301 W CB 0.717 30.152 29.460 -0.042 0.000 1.457 301 W HN -0.335 nan 8.180 nan 0.000 0.573 302 A N 1.977 124.957 122.820 0.266 0.000 2.451 302 A HA 0.469 4.787 4.320 -0.002 0.000 0.266 302 A C -0.769 176.872 177.584 0.094 0.000 1.119 302 A CA -0.192 51.932 52.037 0.145 0.000 0.786 302 A CB 0.003 19.026 19.000 0.037 0.000 1.061 302 A HN 0.426 nan 8.150 nan 0.000 0.503 303 L N 3.705 125.006 121.223 0.131 0.000 2.287 303 L HA 0.463 4.801 4.340 -0.002 0.000 0.280 303 L C 0.798 177.737 176.870 0.116 0.000 1.055 303 L CA 0.654 55.547 54.840 0.089 0.000 0.863 303 L CB 0.460 42.634 42.059 0.191 0.000 1.245 303 L HN 0.903 nan 8.230 nan 0.000 0.432 304 T N 2.336 116.880 114.554 -0.017 0.000 2.598 304 T HA 0.735 5.083 4.350 -0.002 0.000 0.254 304 T C -1.111 173.569 174.700 -0.035 0.000 0.889 304 T CA -0.381 61.694 62.100 -0.041 0.000 1.091 304 T CB 0.846 69.553 68.868 -0.269 0.000 1.437 304 T HN 0.124 nan 8.240 nan 0.000 0.542 305 F N -0.049 119.740 119.950 -0.269 0.000 2.563 305 F HA 0.817 5.342 4.527 -0.002 0.000 0.316 305 F C -0.236 175.333 175.800 -0.385 0.000 1.076 305 F CA -1.041 56.642 58.000 -0.528 0.000 0.921 305 F CB 1.902 40.154 39.000 -1.247 0.000 1.209 305 F HN 0.356 nan 8.300 nan 0.000 0.462 306 S N 2.643 118.300 115.700 -0.072 0.000 2.259 306 S HA 0.459 4.927 4.470 -0.002 0.000 0.181 306 S C -1.754 173.058 174.600 0.353 0.000 1.589 306 S CA -0.363 57.884 58.200 0.078 0.000 1.234 306 S CB -0.484 62.740 63.200 0.039 0.000 1.119 306 S HN 0.509 nan 8.310 nan 0.000 0.458 307 Y N 1.280 121.761 120.300 0.302 0.000 2.361 307 Y HA 0.655 5.203 4.550 -0.003 0.000 0.332 307 Y C 1.133 177.124 175.900 0.152 0.000 1.101 307 Y CA -0.908 57.307 58.100 0.193 0.000 1.137 307 Y CB 1.531 40.068 38.460 0.129 0.000 1.207 307 Y HN 0.531 nan 8.280 nan 0.000 0.463 308 G N 2.132 111.087 108.800 0.259 0.000 2.478 308 G HA2 0.000 3.959 3.960 -0.002 0.000 0.211 308 G HA3 0.000 3.959 3.960 -0.002 0.000 0.211 308 G C 1.446 176.423 174.900 0.128 0.000 1.726 308 G CA 0.016 45.224 45.100 0.180 0.000 0.725 308 G HN 0.552 nan 8.290 nan 0.000 0.654 309 R N 0.658 121.206 120.500 0.080 0.000 2.119 309 R HA -0.100 4.239 4.340 -0.002 0.000 0.246 309 R C 2.528 178.830 176.300 0.003 0.000 1.146 309 R CA 2.086 58.211 56.100 0.041 0.000 0.962 309 R CB -0.538 29.769 30.300 0.011 0.000 0.863 309 R HN 0.286 nan 8.270 nan 0.000 0.442 310 A N 0.403 123.188 122.820 -0.059 0.000 2.070 310 A HA -0.068 4.250 4.320 -0.002 0.000 0.220 310 A C 2.012 179.566 177.584 -0.049 0.000 1.159 310 A CA 1.091 53.037 52.037 -0.153 0.000 0.656 310 A CB -0.160 18.542 19.000 -0.497 0.000 0.800 310 A HN 0.417 nan 8.150 nan 0.000 0.453 311 L N -2.265 118.988 121.223 0.051 0.000 2.515 311 L HA 0.062 4.400 4.340 -0.002 0.000 0.223 311 L C 2.402 179.321 176.870 0.082 0.000 1.079 311 L CA 0.444 55.328 54.840 0.074 0.000 0.857 311 L CB 0.068 42.208 42.059 0.136 0.000 1.050 311 L HN 0.380 nan 8.230 nan 0.000 0.476 312 Q N -0.831 119.030 119.800 0.101 0.000 2.402 312 Q HA 0.161 4.500 4.340 -0.002 0.000 0.231 312 Q C 2.309 178.385 176.000 0.127 0.000 0.888 312 Q CA 0.620 56.513 55.803 0.150 0.000 0.938 312 Q CB 0.340 29.210 28.738 0.219 0.000 1.086 312 Q HN 0.417 nan 8.270 nan 0.000 0.543 313 A N 1.117 123.984 122.820 0.078 0.000 1.881 313 A HA -0.267 4.052 4.320 -0.002 0.000 0.219 313 A C 2.182 179.802 177.584 0.060 0.000 1.215 313 A CA 2.282 54.352 52.037 0.055 0.000 0.648 313 A CB -0.771 18.241 19.000 0.020 0.000 0.832 313 A HN 0.249 nan 8.150 nan 0.000 0.455 314 S N -1.130 114.603 115.700 0.054 0.000 2.489 314 S HA 0.038 4.506 4.470 -0.002 0.000 0.228 314 S C 1.709 176.357 174.600 0.081 0.000 0.995 314 S CA 0.896 59.129 58.200 0.055 0.000 0.934 314 S CB -0.131 63.093 63.200 0.039 0.000 0.771 314 S HN 0.358 nan 8.310 nan 0.000 0.522 315 V N 1.698 121.675 119.914 0.104 0.000 2.346 315 V HA -0.064 4.054 4.120 -0.002 0.000 0.244 315 V C 2.116 178.326 176.094 0.192 0.000 1.037 315 V CA 1.249 63.628 62.300 0.132 0.000 1.029 315 V CB -0.695 31.206 31.823 0.129 0.000 0.663 315 V HN 0.390 nan 8.190 nan 0.000 0.454 316 L N 0.549 121.885 121.223 0.189 0.000 2.043 316 L HA -0.220 4.118 4.340 -0.002 0.000 0.212 316 L C 2.543 179.507 176.870 0.157 0.000 1.075 316 L CA 1.649 56.592 54.840 0.172 0.000 0.752 316 L CB -0.808 41.292 42.059 0.069 0.000 0.891 316 L HN 0.395 nan 8.230 nan 0.000 0.432 317 N N -0.244 118.519 118.700 0.105 0.000 2.028 317 N HA -0.121 4.617 4.740 -0.002 0.000 0.194 317 N C 1.211 176.770 175.510 0.082 0.000 1.050 317 N CA 1.854 54.944 53.050 0.066 0.000 0.848 317 N CB -0.795 37.719 38.487 0.046 0.000 1.038 317 N HN 0.364 nan 8.380 nan 0.000 0.423 318 T N -2.420 112.199 114.554 0.109 0.000 4.313 318 T HA 0.240 4.588 4.350 -0.002 0.000 0.272 318 T C 0.372 175.209 174.700 0.229 0.000 1.298 318 T CA -0.479 61.693 62.100 0.119 0.000 1.124 318 T CB -0.455 68.469 68.868 0.092 0.000 1.352 318 T HN 0.449 nan 8.240 nan 0.000 1.013 319 W N 1.779 123.064 121.300 -0.026 0.000 5.565 319 W HA 0.129 4.787 4.660 -0.002 0.000 0.159 319 W C -0.274 176.201 176.519 -0.075 0.000 2.343 319 W CA 0.277 57.601 57.345 -0.035 0.000 1.917 319 W CB -0.043 29.406 29.460 -0.018 0.000 0.660 319 W HN 0.435 nan 8.180 nan 0.000 1.118 320 Q N 0.775 120.393 119.800 -0.304 0.000 2.475 320 Q HA -0.113 4.225 4.340 -0.002 0.000 0.280 320 Q C 1.074 176.488 176.000 -0.976 0.000 1.234 320 Q CA 1.355 56.844 55.803 -0.524 0.000 0.873 320 Q CB -1.947 26.617 28.738 -0.289 0.000 1.256 320 Q HN 1.053 nan 8.270 nan 0.000 0.475 321 G N -0.908 106.642 108.800 -2.083 0.000 2.162 321 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.260 321 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.260 321 G C -0.029 174.188 174.900 -1.139 0.000 0.976 321 G CA 0.514 44.407 45.100 -2.011 0.000 0.655 321 G HN 0.167 nan 8.290 nan 0.000 0.533 322 K N 0.351 120.158 120.400 -0.988 0.000 2.201 322 K HA 0.345 4.663 4.320 -0.002 0.000 0.278 322 K C 1.071 177.679 176.600 0.013 0.000 1.027 322 K CA -0.568 55.523 56.287 -0.327 0.000 0.909 322 K CB 1.771 34.142 32.500 -0.215 0.000 1.062 322 K HN 0.225 nan 8.250 nan 0.000 0.465 323 K N 2.008 122.444 120.400 0.060 0.000 2.211 323 K HA -0.166 4.153 4.320 -0.002 0.000 0.203 323 K C 0.595 177.273 176.600 0.130 0.000 1.050 323 K CA 1.525 57.898 56.287 0.142 0.000 0.945 323 K CB 0.394 32.942 32.500 0.081 0.000 0.732 323 K HN 0.435 nan 8.250 nan 0.000 0.451 324 E N 0.369 120.620 120.200 0.084 0.000 2.076 324 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 324 E C 1.508 178.170 176.600 0.103 0.000 0.979 324 E CA 0.882 57.324 56.400 0.070 0.000 0.807 324 E CB -0.082 29.639 29.700 0.034 0.000 0.761 324 E HN 0.237 nan 8.360 nan 0.000 0.454 325 N N 0.590 119.377 118.700 0.145 0.000 2.520 325 N HA -0.078 4.661 4.740 -0.002 0.000 0.185 325 N C 1.571 177.219 175.510 0.229 0.000 1.068 325 N CA 0.359 53.523 53.050 0.191 0.000 0.911 325 N CB 0.028 38.649 38.487 0.223 0.000 0.961 325 N HN 0.019 nan 8.380 nan 0.000 0.446 326 V N 1.879 121.935 119.914 0.235 0.000 2.250 326 V HA -0.336 3.783 4.120 -0.002 0.000 0.250 326 V C 2.525 178.649 176.094 0.050 0.000 1.060 326 V CA 2.142 64.505 62.300 0.105 0.000 1.030 326 V CB -1.020 30.852 31.823 0.082 0.000 0.643 326 V HN 0.325 nan 8.190 nan 0.000 0.445 327 A N -0.512 122.344 122.820 0.060 0.000 1.892 327 A HA -0.344 3.974 4.320 -0.002 0.000 0.218 327 A C 2.327 179.940 177.584 0.048 0.000 1.188 327 A CA 2.613 54.676 52.037 0.045 0.000 0.631 327 A CB -0.568 18.459 19.000 0.045 0.000 0.822 327 A HN 0.566 nan 8.150 nan 0.000 0.447 328 K N -0.674 119.764 120.400 0.064 0.000 2.057 328 K HA 0.022 4.341 4.320 -0.002 0.000 0.206 328 K C 2.116 178.755 176.600 0.065 0.000 1.050 328 K CA 1.138 57.463 56.287 0.063 0.000 0.935 328 K CB -0.312 32.230 32.500 0.070 0.000 0.715 328 K HN 0.373 nan 8.250 nan 0.000 0.439 329 A N 1.136 124.002 122.820 0.077 0.000 1.930 329 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 329 A C 1.958 179.558 177.584 0.026 0.000 1.175 329 A CA 1.230 53.305 52.037 0.064 0.000 0.627 329 A CB -0.392 18.645 19.000 0.062 0.000 0.815 329 A HN 0.294 nan 8.150 nan 0.000 0.443 330 R N -0.572 119.934 120.500 0.009 0.000 2.193 330 R HA -0.104 4.234 4.340 -0.002 0.000 0.229 330 R C 2.094 178.417 176.300 0.039 0.000 1.110 330 R CA 1.211 57.316 56.100 0.008 0.000 0.988 330 R CB -0.164 30.136 30.300 0.000 0.000 0.871 330 R HN 0.749 nan 8.270 nan 0.000 0.458 331 E N 0.511 120.738 120.200 0.045 0.000 2.072 331 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 331 E C 1.825 178.457 176.600 0.053 0.000 0.982 331 E CA 0.926 57.359 56.400 0.054 0.000 0.803 331 E CB 0.264 29.994 29.700 0.050 0.000 0.755 331 E HN 0.083 nan 8.360 nan 0.000 0.453 332 V N 1.591 121.534 119.914 0.049 0.000 2.407 332 V HA -0.253 3.865 4.120 -0.002 0.000 0.248 332 V C 2.432 178.552 176.094 0.043 0.000 1.055 332 V CA 1.360 63.688 62.300 0.046 0.000 1.049 332 V CB -0.471 31.383 31.823 0.052 0.000 0.662 332 V HN 0.312 nan 8.190 nan 0.000 0.455 333 L N -0.386 120.865 121.223 0.047 0.000 2.017 333 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 333 L C 2.195 179.107 176.870 0.071 0.000 1.073 333 L CA 1.893 56.764 54.840 0.052 0.000 0.745 333 L CB -0.533 41.551 42.059 0.043 0.000 0.894 333 L HN 0.188 nan 8.230 nan 0.000 0.432 334 L N -0.905 120.374 121.223 0.094 0.000 2.131 334 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 334 L C 2.665 179.574 176.870 0.065 0.000 1.092 334 L CA 1.477 56.408 54.840 0.151 0.000 0.759 334 L CB -0.410 41.755 42.059 0.178 0.000 0.903 334 L HN 0.505 nan 8.230 nan 0.000 0.435 335 Q N -0.290 119.530 119.800 0.034 0.000 2.020 335 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 335 Q C 2.415 178.382 176.000 -0.054 0.000 0.982 335 Q CA 1.426 57.227 55.803 -0.003 0.000 0.838 335 Q CB 0.093 28.844 28.738 0.022 0.000 0.899 335 Q HN 0.320 nan 8.270 nan 0.000 0.423 336 R N -0.290 120.184 120.500 -0.043 0.000 2.092 336 R HA -0.051 4.288 4.340 -0.002 0.000 0.231 336 R C 2.189 178.388 176.300 -0.168 0.000 1.119 336 R CA 1.038 57.084 56.100 -0.090 0.000 0.970 336 R CB -0.530 29.742 30.300 -0.047 0.000 0.864 336 R HN 0.352 nan 8.270 nan 0.000 0.440 337 A N 1.133 123.889 122.820 -0.107 0.000 1.902 337 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 337 A C 2.069 179.425 177.584 -0.380 0.000 1.181 337 A CA 1.725 53.703 52.037 -0.098 0.000 0.623 337 A CB -0.420 18.686 19.000 0.176 0.000 0.818 337 A HN 0.436 nan 8.150 nan 0.000 0.443 338 E N -0.262 119.533 120.200 -0.676 0.000 2.150 338 E HA -0.037 4.311 4.350 -0.002 0.000 0.193 338 E C 2.060 178.384 176.600 -0.461 0.000 0.985 338 E CA 0.893 56.641 56.400 -1.086 0.000 0.814 338 E CB -0.258 28.874 29.700 -0.946 0.000 0.752 338 E HN 0.524 nan 8.360 nan 0.000 0.466 339 A N 1.370 124.016 122.820 -0.290 0.000 1.902 339 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 339 A C 1.962 179.267 177.584 -0.466 0.000 1.181 339 A CA 1.642 53.541 52.037 -0.230 0.000 0.623 339 A CB -0.549 18.317 19.000 -0.224 0.000 0.818 339 A HN 0.282 nan 8.150 nan 0.000 0.443 340 N N -0.364 118.050 118.700 -0.476 0.000 2.300 340 N HA -0.088 4.650 4.740 -0.002 0.000 0.179 340 N C 1.984 177.316 175.510 -0.297 0.000 1.016 340 N CA 1.262 53.995 53.050 -0.529 0.000 0.876 340 N CB -0.267 37.642 38.487 -0.962 0.000 0.979 340 N HN 0.495 nan 8.380 nan 0.000 0.432 341 S N 1.080 116.654 115.700 -0.209 0.000 2.368 341 S HA 0.018 4.487 4.470 -0.002 0.000 0.225 341 S C 1.989 176.534 174.600 -0.091 0.000 1.030 341 S CA 0.627 58.801 58.200 -0.044 0.000 0.999 341 S CB -0.138 63.053 63.200 -0.015 0.000 0.844 341 S HN 0.217 nan 8.310 nan 0.000 0.459 342 L N 0.848 122.060 121.223 -0.018 0.000 2.141 342 L HA 0.007 4.346 4.340 -0.002 0.000 0.209 342 L C 2.906 179.867 176.870 0.152 0.000 1.094 342 L CA 1.012 55.948 54.840 0.161 0.000 0.763 342 L CB -0.617 41.576 42.059 0.224 0.000 0.908 342 L HN 0.438 nan 8.230 nan 0.000 0.437 343 A N -0.778 122.062 122.820 0.032 0.000 1.972 343 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 343 A C 2.319 179.944 177.584 0.069 0.000 1.169 343 A CA 2.126 54.191 52.037 0.046 0.000 0.635 343 A CB -0.776 18.167 19.000 -0.095 0.000 0.810 343 A HN 0.325 nan 8.150 nan 0.000 0.446 344 T N -1.179 113.374 114.554 -0.002 0.000 2.759 344 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 344 T C 1.333 176.021 174.700 -0.020 0.000 1.042 344 T CA 1.767 63.839 62.100 -0.046 0.000 1.140 344 T CB -0.407 68.339 68.868 -0.204 0.000 0.864 344 T HN 0.600 nan 8.240 nan 0.000 0.455 345 Y N 0.368 120.747 120.300 0.132 0.000 2.490 345 Y HA 0.353 4.902 4.550 -0.002 0.000 0.281 345 Y C 1.834 177.800 175.900 0.111 0.000 1.174 345 Y CA -0.561 57.607 58.100 0.114 0.000 1.295 345 Y CB -0.505 38.015 38.460 0.100 0.000 1.062 345 Y HN 0.277 nan 8.280 nan 0.000 0.522 346 G N 1.008 109.958 108.800 0.250 0.000 2.246 346 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.273 346 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.273 346 G C 0.280 175.294 174.900 0.190 0.000 1.055 346 G CA 0.178 45.398 45.100 0.200 0.000 0.851 346 G HN 0.214 nan 8.290 nan 0.000 0.500 347 K N -0.646 119.889 120.400 0.225 0.000 3.278 347 K HA 0.231 4.549 4.320 -0.002 0.000 0.200 347 K C -0.796 175.929 176.600 0.208 0.000 1.107 347 K CA -0.576 55.823 56.287 0.187 0.000 0.923 347 K CB 0.772 33.382 32.500 0.183 0.000 0.787 347 K HN 0.437 nan 8.250 nan 0.000 0.481 348 Y N 0.582 120.921 120.300 0.065 0.000 2.377 348 Y HA 0.344 4.892 4.550 -0.002 0.000 0.339 348 Y C 0.609 176.524 175.900 0.026 0.000 1.011 348 Y CA -0.196 57.925 58.100 0.036 0.000 1.093 348 Y CB 1.304 39.777 38.460 0.022 0.000 1.201 348 Y HN -0.011 nan 8.280 nan 0.000 0.455 349 K N 2.578 122.533 120.400 -0.740 0.000 2.644 349 K HA 0.286 4.605 4.320 -0.002 0.000 0.231 349 K C 0.482 176.622 176.600 -0.766 0.000 1.493 349 K CA -0.079 55.876 56.287 -0.554 0.000 0.836 349 K CB -0.021 32.326 32.500 -0.256 0.000 1.853 349 K HN 0.793 nan 8.250 nan 0.000 0.390 350 G N 1.319 109.775 108.800 -0.573 0.000 2.293 350 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.271 350 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.271 350 G C 0.581 175.361 174.900 -0.201 0.000 0.857 350 G CA 1.242 46.130 45.100 -0.353 0.000 1.221 350 G HN 0.690 nan 8.290 nan 0.000 0.445 351 G N -1.846 106.870 108.800 -0.139 0.000 3.611 351 G HA2 0.448 4.407 3.960 -0.002 0.000 0.217 351 G HA3 0.448 4.407 3.960 -0.002 0.000 0.217 351 G C 0.595 175.465 174.900 -0.050 0.000 1.023 351 G CA 1.451 46.514 45.100 -0.061 0.000 0.887 351 G HN 1.851 nan 8.290 nan 0.000 0.420 352 A N -1.653 121.125 122.820 -0.070 0.000 1.677 352 A HA 0.824 5.143 4.320 -0.002 0.000 0.149 352 A C 1.646 179.196 177.584 -0.057 0.000 1.624 352 A CA 2.062 54.072 52.037 -0.045 0.000 1.596 352 A CB -0.253 18.735 19.000 -0.020 0.000 1.396 352 A HN 2.232 nan 8.150 nan 0.000 1.088 353 G N -1.380 107.386 108.800 -0.057 0.000 1.672 353 G HA2 0.455 4.413 3.960 -0.002 0.000 0.110 353 G HA3 0.455 4.413 3.960 -0.002 0.000 0.110 353 G C 0.462 175.352 174.900 -0.016 0.000 1.946 353 G CA 0.344 45.413 45.100 -0.052 0.000 1.302 353 G HN 1.834 nan 8.290 nan 0.000 0.416 354 G N 0.398 109.194 108.800 -0.006 0.000 2.566 354 G HA2 0.593 4.552 3.960 -0.002 0.000 0.311 354 G HA3 0.593 4.552 3.960 -0.002 0.000 0.311 354 G C -0.602 174.303 174.900 0.008 0.000 1.322 354 G CA -0.276 44.829 45.100 0.008 0.000 0.969 354 G HN 0.423 nan 8.290 nan 0.000 0.490 355 E N 2.410 122.618 120.200 0.013 0.000 2.028 355 E HA 0.194 4.543 4.350 -0.002 0.000 0.275 355 E C -0.296 176.308 176.600 0.007 0.000 1.171 355 E CA -0.252 56.154 56.400 0.010 0.000 1.186 355 E CB 0.112 29.821 29.700 0.014 0.000 1.256 355 E HN 0.351 nan 8.360 nan 0.000 0.474 356 N N -0.034 118.670 118.700 0.005 0.000 3.277 356 N HA 0.360 5.098 4.740 -0.002 0.000 0.278 356 N C 0.182 175.693 175.510 0.003 0.000 1.544 356 N CA 0.158 53.210 53.050 0.004 0.000 0.869 356 N CB 1.009 39.499 38.487 0.005 0.000 1.584 356 N HN 0.208 nan 8.380 nan 0.000 0.564 357 A N 0.257 123.079 122.820 0.002 0.000 5.251 357 A HA 0.021 4.339 4.320 -0.002 0.000 0.334 357 A C 0.907 178.494 177.584 0.005 0.000 1.764 357 A CA 2.795 54.834 52.037 0.003 0.000 0.708 357 A CB -2.116 16.887 19.000 0.005 0.000 1.420 357 A HN 2.214 nan 8.150 nan 0.000 0.394 358 G N -2.121 106.684 108.800 0.007 0.000 2.755 358 G HA2 0.512 4.471 3.960 -0.002 0.000 0.686 358 G HA3 0.512 4.471 3.960 -0.002 0.000 0.686 358 G C 0.071 174.981 174.900 0.016 0.000 1.427 358 G CA 1.187 46.293 45.100 0.010 0.000 0.873 358 G HN 3.383 nan 8.290 nan 0.000 0.580 359 A N -0.642 122.191 122.820 0.022 0.000 2.449 359 A HA 0.617 4.936 4.320 -0.002 0.000 0.268 359 A C 0.079 177.696 177.584 0.054 0.000 1.044 359 A CA 0.794 52.853 52.037 0.035 0.000 0.531 359 A CB -0.931 18.089 19.000 0.033 0.000 1.676 359 A HN 2.402 nan 8.150 nan 0.000 0.798 360 S N -0.012 115.744 115.700 0.093 0.000 2.669 360 S HA 0.578 5.046 4.470 -0.002 0.000 0.315 360 S C -0.649 174.091 174.600 0.235 0.000 1.106 360 S CA -0.240 58.041 58.200 0.136 0.000 1.107 360 S CB 0.806 64.109 63.200 0.171 0.000 0.990 360 S HN 0.917 nan 8.310 nan 0.000 0.471 361 L N 4.839 126.157 121.223 0.157 0.000 2.313 361 L HA 0.387 4.726 4.340 -0.002 0.000 0.282 361 L C -1.287 175.723 176.870 0.233 0.000 1.092 361 L CA -0.344 54.604 54.840 0.181 0.000 0.831 361 L CB 0.144 42.254 42.059 0.085 0.000 1.159 361 L HN 0.537 nan 8.230 nan 0.000 0.442 362 Y N 4.069 124.367 120.300 -0.002 0.000 2.383 362 Y HA 0.319 4.868 4.550 -0.002 0.000 0.344 362 Y C 0.306 176.205 175.900 -0.002 0.000 0.986 362 Y CA -0.969 57.130 58.100 -0.002 0.000 1.175 362 Y CB 0.502 38.961 38.460 -0.002 0.000 1.152 362 Y HN 0.512 nan 8.280 nan 0.000 0.511 363 E N 3.900 124.161 120.200 0.101 0.000 2.214 363 E HA 0.604 4.953 4.350 -0.002 0.000 0.274 363 E C -0.752 175.877 176.600 0.049 0.000 0.977 363 E CA -0.958 55.478 56.400 0.060 0.000 0.827 363 E CB 2.423 32.139 29.700 0.026 0.000 1.130 363 E HN 0.547 nan 8.360 nan 0.000 0.394 364 K N 0.000 120.423 120.400 0.039 0.000 2.780 364 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 364 K CA 0.000 56.306 56.287 0.031 0.000 0.838 364 K CB 0.000 32.522 32.500 0.037 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543