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 1wcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 E N 0.915 121.104 120.200 -0.019 0.000 2.204 2 E HA -0.026 4.322 4.350 -0.002 0.000 0.195 2 E C 0.947 177.499 176.600 -0.080 0.000 0.990 2 E CA 1.434 57.810 56.400 -0.039 0.000 0.821 2 E CB -0.032 29.644 29.700 -0.040 0.000 0.750 2 E HN 0.495 nan 8.360 nan 0.000 0.477 3 N N -0.353 118.271 118.700 -0.127 0.000 2.461 3 N HA 0.005 4.744 4.740 -0.002 0.000 0.188 3 N C -0.626 174.521 175.510 -0.605 0.000 1.134 3 N CA 0.453 53.283 53.050 -0.366 0.000 0.878 3 N CB 0.318 38.510 38.487 -0.491 0.000 0.972 3 N HN 0.095 nan 8.380 nan 0.000 0.456 4 F N 0.435 120.325 119.950 -0.100 0.000 2.529 4 F HA 0.269 4.795 4.527 -0.002 0.000 0.320 4 F C 0.227 175.962 175.800 -0.108 0.000 1.118 4 F CA -1.094 56.845 58.000 -0.101 0.000 0.915 4 F CB 1.822 40.749 39.000 -0.121 0.000 1.161 4 F HN -0.287 nan 8.300 nan 0.000 0.445 5 Q N 4.108 123.952 119.800 0.073 0.000 2.368 5 Q HA 0.289 4.627 4.340 -0.002 0.000 0.256 5 Q C -0.828 175.178 176.000 0.010 0.000 0.980 5 Q CA -0.500 55.310 55.803 0.010 0.000 0.887 5 Q CB 0.775 29.504 28.738 -0.015 0.000 1.221 5 Q HN 0.430 nan 8.270 nan 0.000 0.458 6 K N 2.572 122.942 120.400 -0.051 0.000 2.451 6 K HA 0.003 4.321 4.320 -0.002 0.000 0.280 6 K C 0.663 177.248 176.600 -0.025 0.000 1.020 6 K CA 0.267 56.505 56.287 -0.083 0.000 1.008 6 K CB 0.953 33.290 32.500 -0.271 0.000 0.917 6 K HN 0.609 nan 8.250 nan 0.000 0.478 7 V N 1.083 121.005 119.914 0.012 0.000 2.788 7 V HA 0.062 4.180 4.120 -0.002 0.000 0.241 7 V C 0.094 176.219 176.094 0.051 0.000 1.083 7 V CA 0.907 63.213 62.300 0.011 0.000 1.103 7 V CB -0.096 31.713 31.823 -0.023 0.000 0.800 7 V HN 0.958 nan 8.190 nan 0.000 0.476 8 E N 0.182 120.447 120.200 0.109 0.000 2.375 8 E HA 0.340 4.688 4.350 -0.002 0.000 0.280 8 E C -1.170 175.592 176.600 0.269 0.000 0.972 8 E CA -0.932 55.562 56.400 0.156 0.000 0.782 8 E CB 1.355 31.113 29.700 0.096 0.000 1.229 8 E HN 0.194 nan 8.360 nan 0.000 0.439 9 K N 2.374 122.924 120.400 0.249 0.000 2.416 9 K HA 0.149 4.468 4.320 -0.002 0.000 0.283 9 K C 0.047 176.644 176.600 -0.005 0.000 1.037 9 K CA 0.153 56.466 56.287 0.042 0.000 0.995 9 K CB 0.415 32.930 32.500 0.026 0.000 0.938 9 K HN 0.636 nan 8.250 nan 0.000 0.475 10 I N 2.441 122.968 120.570 -0.071 0.000 3.708 10 I HA 0.200 4.369 4.170 -0.002 0.000 0.302 10 I C 0.804 176.889 176.117 -0.054 0.000 1.255 10 I CA 0.250 61.544 61.300 -0.010 0.000 1.362 10 I CB 0.775 38.810 38.000 0.058 0.000 1.100 10 I HN 0.885 nan 8.210 nan 0.000 0.434 11 G N 0.824 109.551 108.800 -0.121 0.000 2.321 11 G HA2 0.146 4.104 3.960 -0.002 0.000 0.298 11 G HA3 0.146 4.104 3.960 -0.002 0.000 0.298 11 G C -1.710 173.104 174.900 -0.143 0.000 1.385 11 G CA -0.744 44.291 45.100 -0.108 0.000 0.856 11 G HN -0.062 nan 8.290 nan 0.000 0.584 12 E N 0.551 120.685 120.200 -0.110 0.000 2.073 12 E HA 0.515 4.864 4.350 -0.002 0.000 0.269 12 E C 0.721 177.260 176.600 -0.101 0.000 0.917 12 E CA -0.302 56.034 56.400 -0.107 0.000 0.757 12 E CB 1.462 31.110 29.700 -0.087 0.000 1.111 12 E HN 0.821 nan 8.360 nan 0.000 0.410 13 G N 1.643 110.386 108.800 -0.094 0.000 2.588 13 G HA2 0.084 4.043 3.960 -0.002 0.000 0.278 13 G HA3 0.084 4.043 3.960 -0.002 0.000 0.278 13 G C 0.947 175.745 174.900 -0.169 0.000 1.307 13 G CA -0.250 44.790 45.100 -0.101 0.000 1.016 13 G HN 0.332 nan 8.290 nan 0.000 0.503 14 T N -0.525 113.858 114.554 -0.285 0.000 2.699 14 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 14 T C 1.779 176.134 174.700 -0.575 0.000 1.036 14 T CA 2.096 63.876 62.100 -0.534 0.000 1.147 14 T CB -0.322 67.986 68.868 -0.933 0.000 0.862 14 T HN 0.477 nan 8.240 nan 0.000 0.446 15 Y N 0.636 120.890 120.300 -0.077 0.000 2.481 15 Y HA 0.509 5.057 4.550 -0.002 0.000 0.258 15 Y C 1.561 177.381 175.900 -0.134 0.000 1.103 15 Y CA -0.127 57.889 58.100 -0.140 0.000 1.287 15 Y CB 0.466 38.794 38.460 -0.220 0.000 1.108 15 Y HN 0.406 nan 8.280 nan 0.000 0.529 16 G N -0.790 108.017 108.800 0.011 0.000 2.367 16 G HA2 0.280 4.239 3.960 -0.002 0.000 0.272 16 G HA3 0.280 4.239 3.960 -0.002 0.000 0.272 16 G C -1.734 173.144 174.900 -0.036 0.000 1.271 16 G CA -0.713 44.380 45.100 -0.013 0.000 0.893 16 G HN -0.194 nan 8.290 nan 0.000 0.485 17 V N 0.182 120.071 119.914 -0.043 0.000 2.732 17 V HA 0.553 4.671 4.120 -0.002 0.000 0.297 17 V C 0.349 176.328 176.094 -0.191 0.000 1.060 17 V CA -0.521 61.672 62.300 -0.178 0.000 1.038 17 V CB 1.302 32.968 31.823 -0.261 0.000 1.003 17 V HN 0.669 nan 8.190 nan 0.000 0.481 18 V N 4.440 124.179 119.914 -0.292 0.000 2.384 18 V HA 0.472 4.590 4.120 -0.002 0.000 0.287 18 V C -0.967 174.941 176.094 -0.310 0.000 1.020 18 V CA -0.636 61.567 62.300 -0.162 0.000 0.850 18 V CB 1.096 32.883 31.823 -0.060 0.000 0.987 18 V HN 0.721 nan 8.190 nan 0.000 0.436 19 Y N 2.390 122.736 120.300 0.076 0.000 2.429 19 Y HA 0.486 5.035 4.550 -0.002 0.000 0.342 19 Y C 0.344 176.291 175.900 0.078 0.000 1.004 19 Y CA -0.970 57.167 58.100 0.060 0.000 1.075 19 Y CB 1.719 40.198 38.460 0.031 0.000 1.214 19 Y HN 0.521 nan 8.280 nan 0.000 0.455 20 K N 2.199 122.733 120.400 0.223 0.000 2.339 20 K HA 0.695 5.014 4.320 -0.002 0.000 0.286 20 K C -0.915 175.716 176.600 0.051 0.000 1.050 20 K CA -0.024 56.307 56.287 0.072 0.000 0.956 20 K CB 0.253 32.710 32.500 -0.072 0.000 0.990 20 K HN 0.820 nan 8.250 nan 0.000 0.475 21 A N 4.174 127.002 122.820 0.013 0.000 2.566 21 A HA 0.569 4.888 4.320 -0.002 0.000 0.292 21 A C -1.431 176.194 177.584 0.070 0.000 1.112 21 A CA -0.925 51.144 52.037 0.053 0.000 0.707 21 A CB 1.504 20.556 19.000 0.087 0.000 1.302 21 A HN 0.809 nan 8.150 nan 0.000 0.409 22 R N 1.388 121.949 120.500 0.101 0.000 2.480 22 R HA 0.305 4.644 4.340 -0.002 0.000 0.306 22 R C -1.076 175.270 176.300 0.077 0.000 0.958 22 R CA -0.649 55.495 56.100 0.073 0.000 0.861 22 R CB 1.033 31.331 30.300 -0.003 0.000 1.171 22 R HN 0.833 nan 8.270 nan 0.000 0.445 23 N N 3.221 121.931 118.700 0.017 0.000 2.497 23 N HA 0.021 4.759 4.740 -0.002 0.000 0.271 23 N C -0.040 175.328 175.510 -0.237 0.000 1.142 23 N CA 0.355 53.218 53.050 -0.312 0.000 0.965 23 N CB 1.273 39.615 38.487 -0.241 0.000 1.077 23 N HN 0.634 nan 8.380 nan 0.000 0.462 24 K N 2.601 122.819 120.400 -0.303 0.000 2.262 24 K HA 0.005 4.324 4.320 -0.002 0.000 0.200 24 K C 1.576 178.087 176.600 -0.148 0.000 1.049 24 K CA 0.737 56.915 56.287 -0.182 0.000 0.979 24 K CB 0.048 32.448 32.500 -0.168 0.000 0.773 24 K HN 0.558 nan 8.250 nan 0.000 0.474 25 L N -0.950 120.168 121.223 -0.176 0.000 2.341 25 L HA 0.091 4.430 4.340 -0.002 0.000 0.214 25 L C 2.040 178.856 176.870 -0.090 0.000 1.115 25 L CA 1.228 55.996 54.840 -0.121 0.000 0.820 25 L CB -0.621 41.367 42.059 -0.120 0.000 0.944 25 L HN -0.011 nan 8.230 nan 0.000 0.452 26 T N -5.106 109.391 114.554 -0.096 0.000 3.000 26 T HA 0.418 4.766 4.350 -0.002 0.000 0.248 26 T C 1.616 176.291 174.700 -0.041 0.000 1.034 26 T CA 0.445 62.512 62.100 -0.054 0.000 1.060 26 T CB 0.263 69.110 68.868 -0.035 0.000 0.983 26 T HN 0.552 nan 8.240 nan 0.000 0.482 27 G N 1.362 110.130 108.800 -0.054 0.000 2.184 27 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.264 27 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.264 27 G C -0.084 174.808 174.900 -0.013 0.000 0.975 27 G CA 0.388 45.467 45.100 -0.035 0.000 0.642 27 G HN 0.849 nan 8.290 nan 0.000 0.536 28 E N 0.223 120.424 120.200 0.002 0.000 2.354 28 E HA 0.520 4.868 4.350 -0.002 0.000 0.269 28 E C 0.388 177.017 176.600 0.048 0.000 1.036 28 E CA -0.380 56.041 56.400 0.035 0.000 0.876 28 E CB 1.157 30.892 29.700 0.058 0.000 1.009 28 E HN 0.283 nan 8.360 nan 0.000 0.416 29 V N 5.501 125.430 119.914 0.027 0.000 2.439 29 V HA 0.479 4.598 4.120 -0.002 0.000 0.282 29 V C -0.097 176.014 176.094 0.029 0.000 1.039 29 V CA -0.227 62.050 62.300 -0.038 0.000 0.913 29 V CB 1.024 32.754 31.823 -0.155 0.000 0.983 29 V HN 0.605 nan 8.190 nan 0.000 0.460 30 V N 2.318 122.260 119.914 0.046 0.000 3.181 30 V HA 0.997 5.115 4.120 -0.002 0.000 0.308 30 V C -0.284 175.947 176.094 0.228 0.000 1.214 30 V CA -1.050 61.356 62.300 0.176 0.000 1.053 30 V CB 2.009 33.933 31.823 0.168 0.000 1.069 30 V HN 1.011 nan 8.190 nan 0.000 0.441 31 A N 2.849 125.867 122.820 0.330 0.000 2.260 31 A HA 0.749 5.068 4.320 -0.002 0.000 0.308 31 A C -0.531 177.185 177.584 0.219 0.000 1.254 31 A CA -0.531 51.697 52.037 0.319 0.000 0.874 31 A CB 0.537 19.725 19.000 0.314 0.000 1.153 31 A HN 1.045 nan 8.150 nan 0.000 0.527 32 L N 3.249 124.564 121.223 0.154 0.000 2.272 32 L HA 0.418 4.756 4.340 -0.002 0.000 0.289 32 L C -0.562 176.431 176.870 0.206 0.000 1.032 32 L CA -0.155 54.733 54.840 0.079 0.000 0.810 32 L CB 1.195 43.226 42.059 -0.046 0.000 1.205 32 L HN 0.716 nan 8.230 nan 0.000 0.422 33 K N 5.667 126.201 120.400 0.223 0.000 2.307 33 K HA 0.381 4.700 4.320 -0.002 0.000 0.263 33 K C -0.799 175.926 176.600 0.209 0.000 0.973 33 K CA -0.734 55.690 56.287 0.227 0.000 0.846 33 K CB 2.149 34.822 32.500 0.288 0.000 1.100 33 K HN 0.449 nan 8.250 nan 0.000 0.438 34 K N 3.480 123.994 120.400 0.190 0.000 2.258 34 K HA 0.302 4.621 4.320 -0.002 0.000 0.284 34 K C -0.059 176.501 176.600 -0.067 0.000 1.051 34 K CA -0.662 55.654 56.287 0.050 0.000 0.923 34 K CB 0.792 33.375 32.500 0.137 0.000 1.046 34 K HN 0.296 nan 8.250 nan 0.000 0.474 35 I N 4.672 125.114 120.570 -0.213 0.000 2.353 35 I HA 0.257 4.426 4.170 -0.002 0.000 0.293 35 I C 0.623 176.582 176.117 -0.264 0.000 0.992 35 I CA -0.090 61.026 61.300 -0.306 0.000 1.268 35 I CB 0.575 38.230 38.000 -0.574 0.000 1.387 35 I HN 0.646 nan 8.210 nan 0.000 0.478 42 E N 2.205 122.414 120.200 0.014 0.000 2.606 42 E HA 0.335 4.684 4.350 -0.002 0.000 0.224 42 E C 1.025 177.644 176.600 0.030 0.000 0.930 42 E CA 0.340 56.752 56.400 0.020 0.000 1.125 42 E CB 1.090 30.802 29.700 0.020 0.000 1.123 42 E HN 1.583 nan 8.360 nan 0.000 0.522 43 G N 2.064 110.888 108.800 0.040 0.000 2.919 43 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.225 43 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.225 43 G C 0.179 175.138 174.900 0.097 0.000 1.117 43 G CA -0.416 44.727 45.100 0.072 0.000 1.033 43 G HN 0.203 nan 8.290 nan 0.000 0.532 44 V N -0.718 119.238 119.914 0.069 0.000 4.492 44 V HA -0.175 3.944 4.120 -0.002 0.000 0.478 44 V C -0.696 175.391 176.094 -0.013 0.000 0.803 44 V CA 0.710 63.011 62.300 0.000 0.000 1.847 44 V CB -0.797 30.945 31.823 -0.135 0.000 2.145 44 V HN 0.728 nan 8.190 nan 0.000 0.499 45 P HA 0.067 nan 4.420 nan 0.000 0.263 45 P C 1.050 178.334 177.300 -0.028 0.000 1.175 45 P CA 0.870 63.971 63.100 0.001 0.000 0.761 45 P CB 0.614 32.324 31.700 0.017 0.000 0.794 46 S N 1.366 117.057 115.700 -0.015 0.000 2.402 46 S HA -0.157 4.312 4.470 -0.002 0.000 0.229 46 S C 1.679 176.257 174.600 -0.037 0.000 1.021 46 S CA 1.694 59.882 58.200 -0.021 0.000 0.974 46 S CB -1.528 61.673 63.200 0.002 0.000 0.800 46 S HN 0.577 nan 8.310 nan 0.000 0.484 47 T N 0.206 114.740 114.554 -0.033 0.000 2.821 47 T HA 0.187 4.536 4.350 -0.002 0.000 0.267 47 T C 2.059 176.711 174.700 -0.081 0.000 1.046 47 T CA 1.051 63.123 62.100 -0.046 0.000 1.139 47 T CB -0.963 67.884 68.868 -0.034 0.000 0.871 47 T HN 0.559 nan 8.240 nan 0.000 0.454 48 A N 1.973 124.741 122.820 -0.087 0.000 1.902 48 A HA 0.061 4.380 4.320 -0.002 0.000 0.217 48 A C 2.434 179.917 177.584 -0.168 0.000 1.181 48 A CA 1.327 53.269 52.037 -0.158 0.000 0.623 48 A CB -0.756 18.211 19.000 -0.055 0.000 0.818 48 A HN 0.492 nan 8.150 nan 0.000 0.443 49 I N -0.609 119.887 120.570 -0.125 0.000 2.179 49 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 49 I C 2.616 178.677 176.117 -0.094 0.000 1.088 49 I CA 1.672 62.895 61.300 -0.128 0.000 1.357 49 I CB -1.135 36.773 38.000 -0.154 0.000 1.051 49 I HN 0.287 nan 8.210 nan 0.000 0.409 50 R N 0.670 121.124 120.500 -0.076 0.000 2.081 50 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 50 R C 2.242 178.498 176.300 -0.074 0.000 1.131 50 R CA 0.974 57.038 56.100 -0.059 0.000 0.960 50 R CB -0.198 30.077 30.300 -0.042 0.000 0.856 50 R HN 0.358 nan 8.270 nan 0.000 0.436 51 E N 0.341 120.476 120.200 -0.108 0.000 2.051 51 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 51 E C 2.071 178.592 176.600 -0.131 0.000 0.991 51 E CA 1.204 57.529 56.400 -0.125 0.000 0.799 51 E CB -0.147 29.445 29.700 -0.181 0.000 0.748 51 E HN 0.357 nan 8.360 nan 0.000 0.449 52 I N 1.130 121.599 120.570 -0.168 0.000 2.286 52 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 52 I C 2.350 178.422 176.117 -0.076 0.000 1.115 52 I CA 0.866 62.082 61.300 -0.139 0.000 1.392 52 I CB -0.110 37.804 38.000 -0.143 0.000 1.065 52 I HN -0.061 nan 8.210 nan 0.000 0.418 53 S N 0.583 116.245 115.700 -0.063 0.000 2.406 53 S HA -0.035 4.433 4.470 -0.002 0.000 0.228 53 S C 1.955 176.536 174.600 -0.032 0.000 1.020 53 S CA 0.942 59.119 58.200 -0.038 0.000 0.965 53 S CB -0.248 62.936 63.200 -0.027 0.000 0.798 53 S HN 0.342 nan 8.310 nan 0.000 0.488 54 L N 1.165 122.365 121.223 -0.039 0.000 2.083 54 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 54 L C 2.034 178.885 176.870 -0.031 0.000 1.083 54 L CA 0.976 55.796 54.840 -0.034 0.000 0.752 54 L CB -0.621 41.417 42.059 -0.036 0.000 0.899 54 L HN 0.304 nan 8.230 nan 0.000 0.433 55 L N -0.351 120.857 121.223 -0.025 0.000 2.201 55 L HA -0.194 4.144 4.340 -0.002 0.000 0.212 55 L C 2.509 179.387 176.870 0.015 0.000 1.105 55 L CA 1.005 55.848 54.840 0.005 0.000 0.775 55 L CB -0.513 41.564 42.059 0.030 0.000 0.913 55 L HN 0.252 nan 8.230 nan 0.000 0.440 56 K N 0.070 120.467 120.400 -0.006 0.000 2.283 56 K HA -0.167 4.151 4.320 -0.002 0.000 0.202 56 K C 1.594 178.198 176.600 0.006 0.000 1.048 56 K CA 0.942 57.226 56.287 -0.004 0.000 0.948 56 K CB 0.272 32.761 32.500 -0.017 0.000 0.742 56 K HN 0.120 nan 8.250 nan 0.000 0.458 57 E N 0.044 120.244 120.200 -0.001 0.000 2.415 57 E HA 0.006 4.354 4.350 -0.002 0.000 0.197 57 E C -0.234 176.373 176.600 0.011 0.000 1.007 57 E CA 0.084 56.484 56.400 -0.000 0.000 0.890 57 E CB 0.235 29.925 29.700 -0.017 0.000 0.891 57 E HN 0.075 nan 8.360 nan 0.000 0.496 58 L N 2.257 123.487 121.223 0.011 0.000 2.384 58 L HA 0.185 4.523 4.340 -0.002 0.000 0.258 58 L C -0.923 176.075 176.870 0.214 0.000 1.266 58 L CA 0.212 55.092 54.840 0.067 0.000 1.162 58 L CB -0.757 41.283 42.059 -0.032 0.000 1.375 58 L HN -0.115 nan 8.230 nan 0.000 0.420 59 N N 2.258 121.070 118.700 0.186 0.000 2.430 59 N HA 0.553 5.292 4.740 -0.002 0.000 0.292 59 N C -1.223 174.131 175.510 -0.260 0.000 1.051 59 N CA -0.657 52.401 53.050 0.013 0.000 0.917 59 N CB 0.955 39.434 38.487 -0.013 0.000 1.164 59 N HN 0.521 nan 8.380 nan 0.000 0.484 60 H N 0.819 119.647 119.070 -0.403 0.000 3.094 60 H HA 0.224 4.779 4.556 -0.002 0.000 0.346 60 H C -2.342 172.806 175.328 -0.300 0.000 1.238 60 H CA -1.407 54.284 56.048 -0.595 0.000 1.209 60 H CB 1.753 30.895 29.762 -1.033 0.000 1.911 60 H HN 0.309 nan 8.280 nan 0.000 0.540 61 P HA -0.053 nan 4.420 nan 0.000 0.221 61 P C -0.141 177.099 177.300 -0.100 0.000 1.145 61 P CA 1.273 64.195 63.100 -0.297 0.000 0.795 61 P CB 0.183 31.656 31.700 -0.379 0.000 0.775 62 N N -1.100 117.658 118.700 0.097 0.000 2.251 62 N HA 0.220 4.959 4.740 -0.002 0.000 0.217 62 N C -0.142 175.408 175.510 0.067 0.000 1.124 62 N CA -0.077 53.035 53.050 0.104 0.000 0.843 62 N CB 0.213 38.778 38.487 0.129 0.000 1.024 62 N HN 0.125 nan 8.380 nan 0.000 0.501 63 I N 0.885 121.491 120.570 0.060 0.000 2.466 63 I HA 0.233 4.402 4.170 -0.002 0.000 0.289 63 I C -0.306 175.846 176.117 0.059 0.000 1.026 63 I CA -1.119 60.211 61.300 0.050 0.000 1.078 63 I CB 2.288 40.299 38.000 0.019 0.000 1.249 63 I HN -0.245 nan 8.210 nan 0.000 0.429 64 V N 6.212 126.166 119.914 0.065 0.000 2.493 64 V HA -0.054 4.065 4.120 -0.002 0.000 0.292 64 V C 0.713 176.931 176.094 0.206 0.000 1.016 64 V CA 0.017 62.363 62.300 0.077 0.000 1.097 64 V CB 0.252 32.061 31.823 -0.024 0.000 0.947 64 V HN 0.662 nan 8.190 nan 0.000 0.479 65 K N 4.409 124.921 120.400 0.187 0.000 2.416 65 K HA 0.150 4.469 4.320 -0.002 0.000 0.283 65 K C -0.339 176.425 176.600 0.273 0.000 1.037 65 K CA -0.658 55.738 56.287 0.182 0.000 0.995 65 K CB 0.421 32.981 32.500 0.101 0.000 0.938 65 K HN 0.528 nan 8.250 nan 0.000 0.475 66 L N 6.799 128.131 121.223 0.182 0.000 2.433 66 L HA 0.050 4.388 4.340 -0.002 0.000 0.284 66 L C 0.323 177.137 176.870 -0.094 0.000 1.120 66 L CA 0.148 54.924 54.840 -0.106 0.000 0.879 66 L CB 0.369 42.365 42.059 -0.105 0.000 1.232 66 L HN 0.780 nan 8.230 nan 0.000 0.454 67 L N 3.424 124.581 121.223 -0.110 0.000 2.049 67 L HA 0.180 4.519 4.340 -0.002 0.000 0.203 67 L C 0.573 177.420 176.870 -0.039 0.000 1.074 67 L CA 1.161 55.984 54.840 -0.027 0.000 0.749 67 L CB -0.573 41.502 42.059 0.026 0.000 0.907 67 L HN 0.637 nan 8.230 nan 0.000 0.439 68 D N -2.327 118.022 120.400 -0.086 0.000 2.609 68 D HA 0.433 5.072 4.640 -0.002 0.000 0.239 68 D C -1.309 174.940 176.300 -0.084 0.000 1.229 68 D CA -0.283 53.694 54.000 -0.039 0.000 0.808 68 D CB 3.199 44.027 40.800 0.047 0.000 1.448 68 D HN -0.368 nan 8.370 nan 0.000 0.433 69 V N 1.807 121.707 119.914 -0.024 0.000 2.443 69 V HA 0.398 4.517 4.120 -0.002 0.000 0.293 69 V C -0.075 176.065 176.094 0.076 0.000 1.021 69 V CA -0.578 61.721 62.300 -0.001 0.000 0.848 69 V CB 1.446 33.263 31.823 -0.009 0.000 0.998 69 V HN 0.383 nan 8.190 nan 0.000 0.424 70 I N 4.640 125.288 120.570 0.129 0.000 2.337 70 I HA 0.325 4.494 4.170 -0.002 0.000 0.285 70 I C 0.226 176.508 176.117 0.276 0.000 1.041 70 I CA -0.205 61.215 61.300 0.199 0.000 1.199 70 I CB 0.482 38.611 38.000 0.215 0.000 1.370 70 I HN 0.658 nan 8.210 nan 0.000 0.470 71 H N 6.235 125.364 119.070 0.098 0.000 2.818 71 H HA 0.389 4.943 4.556 -0.002 0.000 0.269 71 H C -0.956 174.423 175.328 0.085 0.000 1.277 71 H CA -0.149 55.944 56.048 0.075 0.000 1.290 71 H CB 0.526 30.314 29.762 0.043 0.000 1.479 71 H HN 0.464 nan 8.280 nan 0.000 0.507 72 T N 3.677 118.288 114.554 0.095 0.000 2.912 72 T HA 0.050 4.399 4.350 -0.002 0.000 0.299 72 T C -0.115 174.610 174.700 0.041 0.000 1.052 72 T CA -0.681 61.434 62.100 0.024 0.000 0.996 72 T CB 1.595 70.523 68.868 0.100 0.000 1.070 72 T HN 0.709 nan 8.240 nan 0.000 0.465 73 E N 1.954 122.143 120.200 -0.018 0.000 2.476 73 E HA -0.201 4.147 4.350 -0.002 0.000 0.251 73 E C 0.029 176.634 176.600 0.008 0.000 1.130 73 E CA 0.708 57.112 56.400 0.007 0.000 0.736 73 E CB -1.824 27.909 29.700 0.054 0.000 1.298 73 E HN 0.768 nan 8.360 nan 0.000 0.400 74 N N -1.102 117.573 118.700 -0.042 0.000 2.721 74 N HA -0.236 4.502 4.740 -0.002 0.000 0.249 74 N C -0.777 174.780 175.510 0.077 0.000 1.072 74 N CA 1.665 54.734 53.050 0.031 0.000 0.710 74 N CB -0.105 38.402 38.487 0.033 0.000 0.993 74 N HN 0.237 nan 8.380 nan 0.000 0.547 75 K N -0.161 120.289 120.400 0.082 0.000 2.400 75 K HA 0.632 4.951 4.320 -0.002 0.000 0.246 75 K C -0.800 175.783 176.600 -0.030 0.000 0.995 75 K CA -0.880 55.383 56.287 -0.039 0.000 0.840 75 K CB 1.993 34.406 32.500 -0.145 0.000 1.293 75 K HN 0.021 nan 8.250 nan 0.000 0.445 76 L N 2.001 123.056 121.223 -0.280 0.000 2.349 76 L HA 0.448 4.786 4.340 -0.002 0.000 0.278 76 L C -1.714 174.887 176.870 -0.448 0.000 0.996 76 L CA -0.423 54.296 54.840 -0.202 0.000 0.825 76 L CB 0.802 42.780 42.059 -0.136 0.000 1.243 76 L HN 0.444 nan 8.230 nan 0.000 0.412 77 Y N 5.005 125.318 120.300 0.021 0.000 2.376 77 Y HA 0.630 5.179 4.550 -0.002 0.000 0.340 77 Y C -0.567 175.303 175.900 -0.050 0.000 0.965 77 Y CA -0.826 57.264 58.100 -0.017 0.000 1.078 77 Y CB 1.725 40.156 38.460 -0.049 0.000 1.193 77 Y HN 0.332 nan 8.280 nan 0.000 0.452 78 L N 4.207 125.478 121.223 0.080 0.000 2.296 78 L HA 0.664 5.003 4.340 -0.002 0.000 0.286 78 L C -0.864 175.903 176.870 -0.172 0.000 1.023 78 L CA -1.161 53.617 54.840 -0.105 0.000 0.812 78 L CB 1.351 43.351 42.059 -0.098 0.000 1.223 78 L HN 0.324 nan 8.230 nan 0.000 0.421 79 V N 3.333 123.065 119.914 -0.304 0.000 2.347 79 V HA 0.431 4.550 4.120 -0.002 0.000 0.280 79 V C -0.331 175.576 176.094 -0.311 0.000 1.021 79 V CA -0.299 61.864 62.300 -0.227 0.000 0.847 79 V CB 0.985 32.711 31.823 -0.160 0.000 0.990 79 V HN 0.389 nan 8.190 nan 0.000 0.444 80 F N 2.076 122.057 119.950 0.052 0.000 2.523 80 F HA 0.471 4.997 4.527 -0.002 0.000 0.329 80 F C 0.774 176.625 175.800 0.086 0.000 1.061 80 F CA -1.079 56.961 58.000 0.066 0.000 0.967 80 F CB 1.344 40.380 39.000 0.061 0.000 1.218 80 F HN 0.656 nan 8.300 nan 0.000 0.480 81 E N 1.321 121.698 120.200 0.294 0.000 2.442 81 E HA 0.010 4.359 4.350 -0.002 0.000 0.262 81 E C -1.274 175.452 176.600 0.210 0.000 1.004 81 E CA -0.189 56.339 56.400 0.213 0.000 0.928 81 E CB 0.575 30.363 29.700 0.146 0.000 0.937 81 E HN 0.469 nan 8.360 nan 0.000 0.446 82 F N 3.679 123.658 119.950 0.049 0.000 2.404 82 F HA 0.416 4.942 4.527 -0.002 0.000 0.345 82 F C -1.271 174.494 175.800 -0.058 0.000 1.110 82 F CA -0.748 57.240 58.000 -0.020 0.000 1.130 82 F CB 0.680 39.640 39.000 -0.067 0.000 1.129 82 F HN 0.413 nan 8.300 nan 0.000 0.500 83 L N 5.777 126.469 121.223 -0.886 0.000 2.370 83 L HA 0.346 4.685 4.340 -0.002 0.000 0.266 83 L C 0.206 176.472 176.870 -1.007 0.000 1.002 83 L CA -0.467 53.997 54.840 -0.628 0.000 0.818 83 L CB 1.926 43.801 42.059 -0.306 0.000 1.325 83 L HN 0.624 nan 8.230 nan 0.000 0.418 84 H N -0.765 118.065 119.070 -0.400 0.000 2.512 84 H HA 0.201 4.756 4.556 -0.002 0.000 0.279 84 H C 0.010 175.260 175.328 -0.130 0.000 0.999 84 H CA 0.524 56.476 56.048 -0.160 0.000 1.283 84 H CB 0.459 30.259 29.762 0.065 0.000 1.421 84 H HN 0.500 nan 8.280 nan 0.000 0.554 85 Q N 0.654 120.419 119.800 -0.059 0.000 2.456 85 Q HA 0.257 4.596 4.340 -0.002 0.000 0.284 85 Q C -1.626 174.310 176.000 -0.107 0.000 1.061 85 Q CA -1.073 54.701 55.803 -0.049 0.000 0.799 85 Q CB 2.090 30.822 28.738 -0.010 0.000 1.445 85 Q HN 0.286 nan 8.270 nan 0.000 0.411 86 D N 0.816 121.176 120.400 -0.067 0.000 2.414 86 D HA 0.184 4.823 4.640 -0.002 0.000 0.241 86 D C 0.311 176.596 176.300 -0.025 0.000 1.008 86 D CA -0.747 53.202 54.000 -0.085 0.000 1.001 86 D CB 0.844 41.592 40.800 -0.086 0.000 1.277 86 D HN 0.467 nan 8.370 nan 0.000 0.538 87 L N 0.220 121.413 121.223 -0.049 0.000 2.201 87 L HA 0.001 4.340 4.340 -0.002 0.000 0.212 87 L C 1.954 178.882 176.870 0.098 0.000 1.105 87 L CA 1.770 56.633 54.840 0.038 0.000 0.775 87 L CB -0.811 41.230 42.059 -0.031 0.000 0.913 87 L HN 0.588 nan 8.230 nan 0.000 0.440 88 K N 0.074 120.498 120.400 0.040 0.000 2.002 88 K HA -0.169 4.149 4.320 -0.002 0.000 0.209 88 K C 2.017 178.659 176.600 0.070 0.000 1.048 88 K CA 1.792 58.109 56.287 0.051 0.000 0.930 88 K CB -0.153 32.357 32.500 0.017 0.000 0.714 88 K HN 0.285 nan 8.250 nan 0.000 0.438 89 K N -0.708 119.733 120.400 0.069 0.000 2.097 89 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 89 K C 2.110 178.785 176.600 0.125 0.000 1.049 89 K CA 1.389 57.724 56.287 0.080 0.000 0.933 89 K CB -0.336 32.206 32.500 0.071 0.000 0.717 89 K HN 0.127 nan 8.250 nan 0.000 0.442 90 F N 1.864 121.815 119.950 0.001 0.000 2.171 90 F HA -0.114 4.412 4.527 -0.002 0.000 0.300 90 F C 2.058 177.877 175.800 0.032 0.000 1.090 90 F CA 1.347 59.351 58.000 0.007 0.000 1.293 90 F CB -0.094 38.914 39.000 0.014 0.000 1.013 90 F HN -0.071 nan 8.300 nan 0.000 0.486 91 M N -0.394 119.226 119.600 0.034 0.000 2.132 91 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 91 M C 1.778 178.042 176.300 -0.060 0.000 1.065 91 M CA 1.652 56.930 55.300 -0.037 0.000 1.122 91 M CB -0.615 32.020 32.600 0.060 0.000 1.365 91 M HN -0.020 nan 8.290 nan 0.000 0.411 92 D N 0.995 121.388 120.400 -0.012 0.000 2.092 92 D HA -0.122 4.517 4.640 -0.002 0.000 0.193 92 D C 1.998 178.275 176.300 -0.038 0.000 0.994 92 D CA 1.773 55.768 54.000 -0.008 0.000 0.828 92 D CB -0.374 40.437 40.800 0.019 0.000 0.963 92 D HN 0.327 nan 8.370 nan 0.000 0.450 93 A N 0.211 122.999 122.820 -0.053 0.000 2.032 93 A HA -0.139 4.180 4.320 -0.002 0.000 0.221 93 A C 2.068 179.580 177.584 -0.120 0.000 1.165 93 A CA 1.623 53.620 52.037 -0.066 0.000 0.645 93 A CB -0.225 18.748 19.000 -0.045 0.000 0.807 93 A HN 0.170 nan 8.150 nan 0.000 0.453 94 S N -0.918 114.649 115.700 -0.221 0.000 2.582 94 S HA 0.445 4.914 4.470 -0.002 0.000 0.234 94 S C 1.652 176.188 174.600 -0.107 0.000 0.961 94 S CA 0.273 58.346 58.200 -0.213 0.000 0.953 94 S CB 0.320 63.270 63.200 -0.417 0.000 0.800 94 S HN 0.731 nan 8.310 nan 0.000 0.471 95 A N 1.764 124.541 122.820 -0.072 0.000 1.933 95 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 95 A C 1.830 179.393 177.584 -0.036 0.000 1.175 95 A CA 1.167 53.177 52.037 -0.044 0.000 0.628 95 A CB -0.344 18.639 19.000 -0.028 0.000 0.814 95 A HN 0.434 nan 8.150 nan 0.000 0.444 96 L N -0.240 120.963 121.223 -0.033 0.000 2.209 96 L HA -0.045 4.294 4.340 -0.002 0.000 0.207 96 L C 2.661 179.513 176.870 -0.030 0.000 1.094 96 L CA 2.278 57.101 54.840 -0.028 0.000 0.790 96 L CB -1.714 40.331 42.059 -0.024 0.000 0.932 96 L HN 0.669 nan 8.230 nan 0.000 0.447 97 T N -3.379 111.155 114.554 -0.034 0.000 3.039 97 T HA 0.357 4.706 4.350 -0.002 0.000 0.250 97 T C 1.081 175.766 174.700 -0.026 0.000 1.052 97 T CA 0.408 62.490 62.100 -0.031 0.000 1.125 97 T CB 0.307 69.153 68.868 -0.036 0.000 0.908 97 T HN 0.351 nan 8.240 nan 0.000 0.473 98 G N 1.598 110.378 108.800 -0.034 0.000 2.728 98 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.686 98 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.686 98 G C -0.497 174.395 174.900 -0.014 0.000 1.337 98 G CA -0.644 44.440 45.100 -0.027 0.000 0.861 98 G HN 0.690 nan 8.290 nan 0.000 0.597 99 I N 3.133 123.699 120.570 -0.005 0.000 2.668 99 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 99 I C -1.367 174.789 176.117 0.065 0.000 1.168 99 I CA -1.203 60.125 61.300 0.046 0.000 1.424 99 I CB 0.537 38.611 38.000 0.124 0.000 1.377 99 I HN 0.275 nan 8.210 nan 0.000 0.560 100 P HA -0.048 nan 4.420 nan 0.000 0.265 100 P C 0.558 177.887 177.300 0.048 0.000 1.193 100 P CA -0.292 62.836 63.100 0.047 0.000 0.765 100 P CB 0.669 32.394 31.700 0.042 0.000 0.823 101 L N 6.813 128.068 121.223 0.054 0.000 2.043 101 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 101 L C -0.902 175.993 176.870 0.042 0.000 1.075 101 L CA 2.578 57.469 54.840 0.084 0.000 0.752 101 L CB -2.067 40.047 42.059 0.092 0.000 0.891 101 L HN 0.381 nan 8.230 nan 0.000 0.432 102 P HA -0.201 nan 4.420 nan 0.000 0.216 102 P C 1.882 179.140 177.300 -0.070 0.000 1.150 102 P CA 1.332 64.400 63.100 -0.052 0.000 0.843 102 P CB -0.073 31.597 31.700 -0.049 0.000 0.787 103 L N -1.221 119.951 121.223 -0.084 0.000 2.095 103 L HA -0.035 4.303 4.340 -0.002 0.000 0.204 103 L C 2.186 178.912 176.870 -0.239 0.000 1.080 103 L CA 1.442 56.143 54.840 -0.232 0.000 0.759 103 L CB -1.044 40.880 42.059 -0.226 0.000 0.914 103 L HN -0.140 nan 8.230 nan 0.000 0.439 104 I N -0.329 120.235 120.570 -0.010 0.000 2.127 104 I HA -0.373 3.796 4.170 -0.002 0.000 0.241 104 I C 2.566 178.801 176.117 0.197 0.000 1.075 104 I CA 1.740 63.136 61.300 0.160 0.000 1.334 104 I CB -0.378 37.780 38.000 0.264 0.000 1.040 104 I HN 0.287 nan 8.210 nan 0.000 0.405 105 K N 0.338 120.836 120.400 0.163 0.000 2.063 105 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 105 K C 2.361 179.101 176.600 0.232 0.000 1.048 105 K CA 1.886 58.284 56.287 0.185 0.000 0.928 105 K CB -0.132 32.306 32.500 -0.103 0.000 0.713 105 K HN 0.180 nan 8.250 nan 0.000 0.442 106 S N -0.548 115.205 115.700 0.088 0.000 2.368 106 S HA -0.148 4.321 4.470 -0.002 0.000 0.225 106 S C 1.895 176.652 174.600 0.260 0.000 1.030 106 S CA 0.919 59.184 58.200 0.109 0.000 0.999 106 S CB -0.351 62.837 63.200 -0.021 0.000 0.844 106 S HN 0.366 nan 8.310 nan 0.000 0.459 107 Y N 1.259 121.621 120.300 0.102 0.000 2.145 107 Y HA -0.013 4.536 4.550 -0.002 0.000 0.286 107 Y C 2.358 178.296 175.900 0.063 0.000 1.145 107 Y CA 0.705 58.846 58.100 0.068 0.000 1.148 107 Y CB -1.373 37.128 38.460 0.068 0.000 0.981 107 Y HN 0.313 nan 8.280 nan 0.000 0.507 108 L N -0.761 120.620 121.223 0.263 0.000 2.083 108 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 108 L C 2.225 179.147 176.870 0.087 0.000 1.083 108 L CA 1.512 56.440 54.840 0.146 0.000 0.752 108 L CB -1.097 40.996 42.059 0.056 0.000 0.899 108 L HN 0.134 nan 8.230 nan 0.000 0.433 109 F N 0.061 119.943 119.950 -0.115 0.000 2.113 109 F HA -0.207 4.319 4.527 -0.002 0.000 0.297 109 F C 2.476 178.122 175.800 -0.256 0.000 1.103 109 F CA 1.873 59.569 58.000 -0.507 0.000 1.248 109 F CB -0.308 38.385 39.000 -0.511 0.000 0.999 109 F HN 0.194 nan 8.300 nan 0.000 0.475 110 Q N 0.139 119.919 119.800 -0.033 0.000 2.084 110 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 110 Q C 2.349 178.281 176.000 -0.112 0.000 0.978 110 Q CA 1.849 57.605 55.803 -0.079 0.000 0.844 110 Q CB -0.309 28.463 28.738 0.056 0.000 0.898 110 Q HN 0.469 nan 8.270 nan 0.000 0.426 111 L N 0.239 121.419 121.223 -0.072 0.000 2.017 111 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 111 L C 2.315 179.114 176.870 -0.118 0.000 1.073 111 L CA 0.979 55.774 54.840 -0.074 0.000 0.745 111 L CB -0.463 41.572 42.059 -0.040 0.000 0.894 111 L HN 0.249 nan 8.230 nan 0.000 0.432 112 L N -0.685 120.444 121.223 -0.158 0.000 2.079 112 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 112 L C 2.731 179.449 176.870 -0.253 0.000 1.081 112 L CA 1.346 56.075 54.840 -0.186 0.000 0.752 112 L CB -0.491 41.444 42.059 -0.207 0.000 0.896 112 L HN 0.336 nan 8.230 nan 0.000 0.433 113 Q N -0.504 119.092 119.800 -0.339 0.000 2.050 113 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 113 Q C 2.347 178.146 176.000 -0.336 0.000 0.980 113 Q CA 1.541 57.167 55.803 -0.295 0.000 0.840 113 Q CB -0.483 28.106 28.738 -0.249 0.000 0.898 113 Q HN 0.624 nan 8.270 nan 0.000 0.424 114 G N 0.963 109.576 108.800 -0.312 0.000 2.446 114 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 114 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 114 G C 1.397 176.083 174.900 -0.356 0.000 1.168 114 G CA 0.698 45.548 45.100 -0.416 0.000 0.771 114 G HN 0.180 nan 8.290 nan 0.000 0.551 115 L N 0.676 121.747 121.223 -0.254 0.000 2.046 115 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 115 L C 3.464 180.052 176.870 -0.471 0.000 1.077 115 L CA 1.103 55.706 54.840 -0.396 0.000 0.747 115 L CB -0.583 41.274 42.059 -0.337 0.000 0.896 115 L HN 0.328 nan 8.230 nan 0.000 0.432 116 A N 0.071 122.743 122.820 -0.246 0.000 1.908 116 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 116 A C 2.175 179.724 177.584 -0.058 0.000 1.181 116 A CA 1.826 53.802 52.037 -0.101 0.000 0.627 116 A CB -0.885 18.069 19.000 -0.077 0.000 0.818 116 A HN 0.405 nan 8.150 nan 0.000 0.445 117 F N 0.575 120.358 119.950 -0.279 0.000 2.046 117 F HA -0.259 4.267 4.527 -0.002 0.000 0.297 117 F C 2.534 178.291 175.800 -0.071 0.000 1.123 117 F CA 1.816 59.694 58.000 -0.203 0.000 1.199 117 F CB -0.852 37.871 39.000 -0.462 0.000 0.972 117 F HN 0.311 nan 8.300 nan 0.000 0.474 118 C N 0.195 119.319 119.300 -0.295 0.000 2.432 118 C HA -0.201 4.257 4.460 -0.002 0.000 0.277 118 C C 2.707 177.695 174.990 -0.003 0.000 1.249 118 C CA 1.231 60.050 59.018 -0.332 0.000 1.725 118 C CB -1.672 25.670 27.740 -0.663 0.000 2.028 118 C HN 0.542 nan 8.230 nan 0.000 0.477 119 H N 1.408 120.469 119.070 -0.016 0.000 2.422 119 H HA -0.090 4.465 4.556 -0.002 0.000 0.298 119 H C 2.534 177.834 175.328 -0.047 0.000 1.098 119 H CA 1.952 58.018 56.048 0.030 0.000 1.315 119 H CB -0.812 28.986 29.762 0.060 0.000 1.382 119 H HN 0.635 nan 8.280 nan 0.000 0.523 120 S N 0.185 115.880 115.700 -0.008 0.000 2.399 120 S HA -0.157 4.312 4.470 -0.002 0.000 0.231 120 S C 1.296 175.701 174.600 -0.325 0.000 1.022 120 S CA 1.133 59.232 58.200 -0.167 0.000 0.983 120 S CB -0.410 62.649 63.200 -0.235 0.000 0.803 120 S HN 0.550 nan 8.310 nan 0.000 0.480 121 H N 1.207 120.156 119.070 -0.202 0.000 2.538 121 H HA 0.474 5.029 4.556 -0.002 0.000 0.286 121 H C 0.374 175.655 175.328 -0.079 0.000 1.035 121 H CA -0.068 55.876 56.048 -0.174 0.000 1.169 121 H CB -0.018 29.572 29.762 -0.287 0.000 1.417 121 H HN 0.335 nan 8.280 nan 0.000 0.567 122 R N -1.180 119.351 120.500 0.052 0.000 3.875 122 R HA -0.127 4.212 4.340 -0.002 0.000 0.321 122 R C -0.981 175.382 176.300 0.107 0.000 1.196 122 R CA 0.541 56.679 56.100 0.063 0.000 0.868 122 R CB -2.372 27.945 30.300 0.029 0.000 1.333 122 R HN 0.072 nan 8.270 nan 0.000 0.522 123 V N 2.173 122.186 119.914 0.166 0.000 2.394 123 V HA 0.437 4.555 4.120 -0.002 0.000 0.282 123 V C 0.732 177.096 176.094 0.449 0.000 1.031 123 V CA -0.623 61.818 62.300 0.235 0.000 0.881 123 V CB 1.552 33.489 31.823 0.190 0.000 0.982 123 V HN 0.125 nan 8.190 nan 0.000 0.451 124 L N 2.830 124.267 121.223 0.357 0.000 2.352 124 L HA 0.546 4.885 4.340 -0.002 0.000 0.269 124 L C 1.106 178.016 176.870 0.067 0.000 1.034 124 L CA -0.734 54.317 54.840 0.351 0.000 0.806 124 L CB 1.063 43.244 42.059 0.204 0.000 1.244 124 L HN 0.664 nan 8.230 nan 0.000 0.447 125 H N 0.658 119.469 119.070 -0.431 0.000 2.306 125 H HA 0.063 4.617 4.556 -0.002 0.000 0.307 125 H C 1.678 176.868 175.328 -0.230 0.000 1.061 125 H CA 1.554 57.157 56.048 -0.742 0.000 1.359 125 H CB 0.443 29.563 29.762 -1.071 0.000 1.407 125 H HN 0.661 nan 8.280 nan 0.000 0.517 126 R N -0.898 119.662 120.500 0.100 0.000 3.428 126 R HA -0.191 4.148 4.340 -0.002 0.000 0.404 126 R C -0.780 175.594 176.300 0.123 0.000 0.489 126 R CA 1.493 57.649 56.100 0.095 0.000 1.482 126 R CB -1.724 28.633 30.300 0.094 0.000 1.960 126 R HN 0.516 nan 8.270 nan 0.000 0.331 127 D N 0.851 121.433 120.400 0.303 0.000 2.938 127 D HA 0.316 4.955 4.640 -0.002 0.000 0.369 127 D C -0.263 176.087 176.300 0.084 0.000 1.301 127 D CA -0.219 53.908 54.000 0.212 0.000 0.805 127 D CB 0.161 41.051 40.800 0.150 0.000 1.161 127 D HN 0.208 nan 8.370 nan 0.000 0.474 128 L N 1.676 122.805 121.223 -0.157 0.000 2.456 128 L HA 0.291 4.630 4.340 -0.002 0.000 0.272 128 L C 0.566 177.238 176.870 -0.329 0.000 1.189 128 L CA 0.339 54.922 54.840 -0.429 0.000 0.846 128 L CB 0.507 42.347 42.059 -0.365 0.000 1.111 128 L HN 0.194 nan 8.230 nan 0.000 0.475 129 K N 1.714 121.853 120.400 -0.436 0.000 2.610 129 K HA 0.331 4.650 4.320 -0.002 0.000 0.278 129 K C -2.850 173.486 176.600 -0.441 0.000 0.964 129 K CA -1.429 54.471 56.287 -0.645 0.000 0.859 129 K CB 1.394 33.699 32.500 -0.326 0.000 1.434 129 K HN -0.049 nan 8.250 nan 0.000 0.410 130 P HA -0.227 nan 4.420 nan 0.000 0.217 130 P C 1.076 178.291 177.300 -0.141 0.000 1.151 130 P CA 1.409 64.392 63.100 -0.194 0.000 0.849 130 P CB 0.178 31.835 31.700 -0.072 0.000 0.787 131 Q N -0.904 118.817 119.800 -0.132 0.000 2.226 131 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 131 Q C 0.840 176.767 176.000 -0.122 0.000 0.975 131 Q CA 1.423 57.162 55.803 -0.107 0.000 0.866 131 Q CB -0.425 28.253 28.738 -0.100 0.000 0.915 131 Q HN 0.409 nan 8.270 nan 0.000 0.440 132 N N -0.938 117.676 118.700 -0.144 0.000 2.273 132 N HA 0.108 4.847 4.740 -0.002 0.000 0.231 132 N C -0.743 174.677 175.510 -0.150 0.000 1.134 132 N CA 0.020 52.992 53.050 -0.129 0.000 0.856 132 N CB 0.172 38.618 38.487 -0.068 0.000 1.068 132 N HN 0.018 nan 8.380 nan 0.000 0.510 133 L N 0.928 122.050 121.223 -0.169 0.000 2.298 133 L HA 0.496 4.835 4.340 -0.002 0.000 0.284 133 L C -0.560 176.193 176.870 -0.194 0.000 1.013 133 L CA -0.715 54.017 54.840 -0.180 0.000 0.824 133 L CB 1.419 43.361 42.059 -0.195 0.000 1.221 133 L HN 0.009 nan 8.230 nan 0.000 0.418 134 L N 5.353 126.456 121.223 -0.200 0.000 2.329 134 L HA 0.651 4.989 4.340 -0.002 0.000 0.279 134 L C -0.186 176.541 176.870 -0.239 0.000 1.014 134 L CA -0.728 53.987 54.840 -0.209 0.000 0.814 134 L CB 2.110 44.048 42.059 -0.202 0.000 1.257 134 L HN 0.574 nan 8.230 nan 0.000 0.424 135 I N 0.001 120.423 120.570 -0.246 0.000 2.740 135 I HA 0.654 4.823 4.170 -0.002 0.000 0.303 135 I C -0.846 175.173 176.117 -0.164 0.000 1.044 135 I CA -0.651 60.487 61.300 -0.270 0.000 1.064 135 I CB 2.120 39.881 38.000 -0.398 0.000 1.249 135 I HN 0.617 nan 8.210 nan 0.000 0.433 136 N N 0.966 119.596 118.700 -0.117 0.000 2.653 136 N HA 0.354 5.093 4.740 -0.002 0.000 0.294 136 N C 0.536 176.010 175.510 -0.061 0.000 1.305 136 N CA -0.176 52.841 53.050 -0.054 0.000 0.827 136 N CB 0.627 39.107 38.487 -0.011 0.000 1.415 136 N HN 0.735 nan 8.380 nan 0.000 0.546 137 T N -3.384 111.145 114.554 -0.043 0.000 3.035 137 T HA 0.000 4.349 4.350 -0.002 0.000 0.268 137 T C 0.553 175.239 174.700 -0.022 0.000 1.109 137 T CA 0.811 62.885 62.100 -0.043 0.000 1.119 137 T CB -0.261 68.579 68.868 -0.045 0.000 0.900 137 T HN 0.495 nan 8.240 nan 0.000 0.503 138 E N 1.169 121.362 120.200 -0.012 0.000 2.489 138 E HA 0.217 4.566 4.350 -0.002 0.000 0.193 138 E C 1.676 178.283 176.600 0.012 0.000 1.057 138 E CA 0.539 56.939 56.400 -0.001 0.000 0.866 138 E CB -0.248 29.453 29.700 0.001 0.000 0.916 138 E HN 0.733 nan 8.360 nan 0.000 0.500 139 G N 1.067 109.881 108.800 0.022 0.000 2.141 139 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.242 139 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.242 139 G C 0.433 175.426 174.900 0.155 0.000 0.982 139 G CA 0.199 45.344 45.100 0.076 0.000 0.662 139 G HN 0.519 nan 8.290 nan 0.000 0.527 140 A N -0.483 122.382 122.820 0.074 0.000 2.316 140 A HA 0.852 5.171 4.320 -0.002 0.000 0.284 140 A C 0.010 177.559 177.584 -0.058 0.000 1.115 140 A CA 0.013 52.072 52.037 0.036 0.000 0.812 140 A CB 1.052 20.046 19.000 -0.010 0.000 1.064 140 A HN 1.381 nan 8.150 nan 0.000 0.489 141 I N 0.542 121.040 120.570 -0.119 0.000 2.647 141 I HA 0.551 4.720 4.170 -0.002 0.000 0.295 141 I C -0.873 175.151 176.117 -0.155 0.000 1.078 141 I CA -0.546 60.581 61.300 -0.289 0.000 1.048 141 I CB 1.808 39.450 38.000 -0.598 0.000 1.239 141 I HN 0.704 nan 8.210 nan 0.000 0.421 142 K N 6.967 127.276 120.400 -0.152 0.000 2.469 142 K HA 0.521 4.840 4.320 -0.002 0.000 0.254 142 K C -1.657 174.904 176.600 -0.065 0.000 0.939 142 K CA -0.822 55.419 56.287 -0.077 0.000 0.812 142 K CB 2.522 34.986 32.500 -0.059 0.000 1.301 142 K HN 0.417 nan 8.250 nan 0.000 0.433 143 L N 2.185 123.417 121.223 0.015 0.000 2.290 143 L HA 0.408 4.747 4.340 -0.002 0.000 0.284 143 L C 0.138 177.081 176.870 0.121 0.000 1.078 143 L CA -0.257 54.638 54.840 0.091 0.000 0.815 143 L CB 1.212 43.458 42.059 0.311 0.000 1.162 143 L HN 0.693 nan 8.230 nan 0.000 0.435 144 A N 1.726 124.570 122.820 0.041 0.000 2.306 144 A HA 0.592 4.910 4.320 -0.002 0.000 0.330 144 A C 0.104 177.739 177.584 0.085 0.000 1.146 144 A CA -0.432 51.570 52.037 -0.059 0.000 0.827 144 A CB 0.559 19.440 19.000 -0.199 0.000 1.178 144 A HN 0.844 nan 8.150 nan 0.000 0.490 145 D N -1.307 119.038 120.400 -0.093 0.000 2.981 145 D HA -0.162 4.477 4.640 -0.002 0.000 0.223 145 D C -0.477 175.740 176.300 -0.138 0.000 1.151 145 D CA 1.151 55.139 54.000 -0.020 0.000 0.827 145 D CB -1.886 38.942 40.800 0.048 0.000 1.101 145 D HN 0.418 nan 8.370 nan 0.000 0.426 146 F N 0.666 120.588 119.950 -0.048 0.000 2.529 146 F HA 0.375 4.900 4.527 -0.002 0.000 0.365 146 F C 1.976 177.730 175.800 -0.076 0.000 1.102 146 F CA 1.970 59.931 58.000 -0.065 0.000 1.271 146 F CB 0.776 39.846 39.000 0.116 0.000 1.120 146 F HN 0.192 nan 8.300 nan 0.000 0.579 147 G N 3.573 112.394 108.800 0.034 0.000 2.267 147 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.257 147 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.257 147 G C 0.945 175.790 174.900 -0.091 0.000 0.998 147 G CA 0.413 45.539 45.100 0.045 0.000 0.620 147 G HN 0.569 nan 8.290 nan 0.000 0.529 148 L N 1.191 122.349 121.223 -0.109 0.000 2.141 148 L HA 0.330 4.669 4.340 -0.002 0.000 0.209 148 L C 3.233 180.062 176.870 -0.069 0.000 1.094 148 L CA 2.682 57.434 54.840 -0.147 0.000 0.763 148 L CB -1.215 40.864 42.059 0.033 0.000 0.908 148 L HN 0.572 nan 8.230 nan 0.000 0.437 149 A N -0.661 122.186 122.820 0.045 0.000 1.902 149 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 149 A C 2.553 180.177 177.584 0.067 0.000 1.181 149 A CA 1.763 53.888 52.037 0.147 0.000 0.623 149 A CB -0.523 18.540 19.000 0.104 0.000 0.818 149 A HN 0.376 nan 8.150 nan 0.000 0.443 150 R N -0.356 120.138 120.500 -0.009 0.000 2.090 150 R HA -0.024 4.315 4.340 -0.002 0.000 0.228 150 R C 2.185 178.414 176.300 -0.119 0.000 1.110 150 R CA 1.307 57.390 56.100 -0.027 0.000 0.973 150 R CB -0.373 29.917 30.300 -0.017 0.000 0.869 150 R HN 0.416 nan 8.270 nan 0.000 0.440 151 A N 0.192 122.842 122.820 -0.283 0.000 2.015 151 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 151 A C 0.286 177.499 177.584 -0.618 0.000 1.163 151 A CA 0.832 52.536 52.037 -0.554 0.000 0.646 151 A CB -0.052 18.409 19.000 -0.898 0.000 0.806 151 A HN 0.234 nan 8.150 nan 0.000 0.448 165 T N 3.470 117.913 114.554 -0.184 0.000 2.930 165 T HA 0.365 4.713 4.350 -0.002 0.000 0.306 165 T C 0.492 175.138 174.700 -0.089 0.000 1.045 165 T CA 0.193 62.128 62.100 -0.274 0.000 1.134 165 T CB 0.395 68.992 68.868 -0.452 0.000 0.961 165 T HN 0.473 nan 8.240 nan 0.000 0.545 166 L N 4.276 125.483 121.223 -0.026 0.000 2.616 166 L HA 0.324 4.663 4.340 -0.002 0.000 0.229 166 L C 1.481 178.464 176.870 0.188 0.000 1.110 166 L CA 0.226 55.120 54.840 0.090 0.000 0.884 166 L CB -0.608 41.508 42.059 0.096 0.000 1.115 166 L HN 0.731 nan 8.230 nan 0.000 0.481 167 W N -0.607 120.596 121.300 -0.162 0.000 2.364 167 W HA -0.168 4.491 4.660 -0.002 0.000 0.281 167 W C 1.488 177.740 176.519 -0.445 0.000 1.219 167 W CA 0.798 57.899 57.345 -0.406 0.000 1.220 167 W CB -0.861 28.144 29.460 -0.759 0.000 1.127 167 W HN 0.229 nan 8.180 nan 0.000 0.556 168 Y N -1.203 119.317 120.300 0.367 0.000 2.531 168 Y HA 0.284 4.833 4.550 -0.002 0.000 0.249 168 Y C 1.126 177.239 175.900 0.356 0.000 1.168 168 Y CA -0.839 57.467 58.100 0.343 0.000 1.226 168 Y CB -0.430 38.156 38.460 0.211 0.000 1.177 168 Y HN -0.336 nan 8.280 nan 0.000 0.527 169 R N 1.821 122.507 120.500 0.310 0.000 2.340 169 R HA 0.579 4.917 4.340 -0.002 0.000 0.300 169 R C 0.203 176.437 176.300 -0.109 0.000 1.069 169 R CA -0.216 55.951 56.100 0.111 0.000 0.984 169 R CB 0.501 30.814 30.300 0.022 0.000 1.003 169 R HN 0.226 nan 8.270 nan 0.000 0.459 170 A N 6.131 128.754 122.820 -0.328 0.000 2.425 170 A HA 0.217 4.536 4.320 -0.002 0.000 0.242 170 A C -1.614 175.584 177.584 -0.643 0.000 1.077 170 A CA -1.291 50.203 52.037 -0.905 0.000 0.781 170 A CB 0.134 18.835 19.000 -0.498 0.000 1.020 170 A HN 0.743 nan 8.150 nan 0.000 0.494 171 P HA -0.193 nan 4.420 nan 0.000 0.217 171 P C 1.104 178.472 177.300 0.114 0.000 1.150 171 P CA 1.554 64.537 63.100 -0.195 0.000 0.832 171 P CB -0.002 31.720 31.700 0.037 0.000 0.787 172 E N 0.608 120.920 120.200 0.186 0.000 2.153 172 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 172 E C 2.101 178.786 176.600 0.142 0.000 0.988 172 E CA 1.065 57.662 56.400 0.328 0.000 0.811 172 E CB -1.166 28.753 29.700 0.366 0.000 0.746 172 E HN 0.299 nan 8.360 nan 0.000 0.466 173 I N 0.429 120.981 120.570 -0.029 0.000 2.233 173 I HA -0.222 3.947 4.170 -0.002 0.000 0.243 173 I C 2.335 178.434 176.117 -0.030 0.000 1.093 173 I CA 0.527 61.769 61.300 -0.096 0.000 1.380 173 I CB -0.256 37.554 38.000 -0.317 0.000 1.067 173 I HN 0.064 nan 8.210 nan 0.000 0.413 174 L N 0.461 121.652 121.223 -0.054 0.000 2.127 174 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 174 L C 2.177 179.061 176.870 0.024 0.000 1.089 174 L CA 1.794 56.610 54.840 -0.040 0.000 0.757 174 L CB -0.970 41.034 42.059 -0.092 0.000 0.899 174 L HN 0.265 nan 8.230 nan 0.000 0.434 175 L N -1.006 120.266 121.223 0.083 0.000 2.627 175 L HA 0.157 4.495 4.340 -0.002 0.000 0.233 175 L C 1.400 178.332 176.870 0.102 0.000 1.144 175 L CA 0.538 55.456 54.840 0.131 0.000 0.892 175 L CB -0.515 41.635 42.059 0.152 0.000 1.039 175 L HN 0.516 nan 8.230 nan 0.000 0.442 176 G N -0.614 108.236 108.800 0.083 0.000 2.141 176 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.242 176 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.242 176 G C 0.385 175.332 174.900 0.079 0.000 0.982 176 G CA 0.037 45.179 45.100 0.071 0.000 0.662 176 G HN 0.369 nan 8.290 nan 0.000 0.527 177 C N 2.327 121.703 119.300 0.127 0.000 2.638 177 C HA 0.490 4.949 4.460 -0.002 0.000 0.410 177 C C 2.114 177.191 174.990 0.144 0.000 1.404 177 C CA 0.533 59.639 59.018 0.148 0.000 1.651 177 C CB 0.047 27.928 27.740 0.235 0.000 2.495 177 C HN 0.575 nan 8.230 nan 0.000 0.606 178 K N 4.206 124.545 120.400 -0.102 0.000 2.262 178 K HA -0.027 4.292 4.320 -0.002 0.000 0.200 178 K C -0.221 175.935 176.600 -0.740 0.000 1.049 178 K CA 1.139 57.180 56.287 -0.411 0.000 0.979 178 K CB -0.103 32.026 32.500 -0.619 0.000 0.773 178 K HN 0.781 nan 8.250 nan 0.000 0.474 179 Y N 2.366 122.570 120.300 -0.159 0.000 2.793 179 Y HA 0.224 4.772 4.550 -0.002 0.000 0.374 179 Y C -0.330 175.497 175.900 -0.123 0.000 1.135 179 Y CA -1.912 56.065 58.100 -0.205 0.000 1.451 179 Y CB -0.563 37.847 38.460 -0.083 0.000 1.541 179 Y HN 0.002 nan 8.280 nan 0.000 0.546 180 Y N -1.310 119.067 120.300 0.127 0.000 2.300 180 Y HA 0.635 5.184 4.550 -0.002 0.000 0.328 180 Y C 0.760 176.709 175.900 0.082 0.000 1.270 180 Y CA -1.261 56.899 58.100 0.101 0.000 1.352 180 Y CB 0.507 39.008 38.460 0.068 0.000 1.286 180 Y HN 0.212 nan 8.280 nan 0.000 0.536 181 S N -0.980 114.878 115.700 0.263 0.000 2.786 181 S HA 0.263 4.732 4.470 -0.002 0.000 0.307 181 S C 1.025 175.670 174.600 0.074 0.000 1.121 181 S CA -0.178 58.099 58.200 0.128 0.000 0.975 181 S CB 0.793 64.045 63.200 0.086 0.000 1.220 181 S HN 0.888 nan 8.310 nan 0.000 0.550 182 T N -1.722 112.782 114.554 -0.083 0.000 2.929 182 T HA -0.035 4.314 4.350 -0.002 0.000 0.271 182 T C 1.950 176.565 174.700 -0.141 0.000 1.085 182 T CA 1.131 63.012 62.100 -0.366 0.000 1.125 182 T CB -1.108 67.267 68.868 -0.822 0.000 0.874 182 T HN 0.942 nan 8.240 nan 0.000 0.494 183 A N 2.000 124.822 122.820 0.002 0.000 2.032 183 A HA -0.011 4.308 4.320 -0.002 0.000 0.221 183 A C 2.710 180.388 177.584 0.156 0.000 1.165 183 A CA 1.884 53.981 52.037 0.100 0.000 0.645 183 A CB -1.219 17.840 19.000 0.097 0.000 0.807 183 A HN 0.869 nan 8.150 nan 0.000 0.453 184 V N -1.959 118.029 119.914 0.123 0.000 2.490 184 V HA -0.220 3.899 4.120 -0.002 0.000 0.250 184 V C 1.677 177.890 176.094 0.197 0.000 1.061 184 V CA 2.467 64.837 62.300 0.115 0.000 1.064 184 V CB -0.811 31.008 31.823 -0.007 0.000 0.670 184 V HN 0.416 nan 8.190 nan 0.000 0.461 185 D N 0.482 121.011 120.400 0.215 0.000 2.183 185 D HA -0.026 4.613 4.640 -0.002 0.000 0.203 185 D C 2.212 178.665 176.300 0.255 0.000 0.969 185 D CA 1.309 55.458 54.000 0.248 0.000 0.842 185 D CB -0.075 40.949 40.800 0.373 0.000 0.957 185 D HN 0.425 nan 8.370 nan 0.000 0.484 186 I N 0.394 121.133 120.570 0.280 0.000 2.252 186 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 186 I C 2.374 178.632 176.117 0.235 0.000 1.102 186 I CA 0.683 62.122 61.300 0.231 0.000 1.385 186 I CB -0.902 37.226 38.000 0.213 0.000 1.064 186 I HN 0.266 nan 8.210 nan 0.000 0.414 187 W N 2.272 123.632 121.300 0.100 0.000 2.315 187 W HA -0.273 4.385 4.660 -0.002 0.000 0.323 187 W C 2.631 179.237 176.519 0.144 0.000 1.233 187 W CA 2.151 59.559 57.345 0.105 0.000 1.267 187 W CB -0.469 29.042 29.460 0.085 0.000 1.160 187 W HN 0.100 nan 8.180 nan 0.000 0.474 188 S N 1.251 117.220 115.700 0.448 0.000 2.365 188 S HA -0.267 4.202 4.470 -0.002 0.000 0.225 188 S C 1.691 176.394 174.600 0.171 0.000 1.039 188 S CA 1.809 60.216 58.200 0.344 0.000 1.033 188 S CB -0.995 62.351 63.200 0.242 0.000 0.887 188 S HN 0.265 nan 8.310 nan 0.000 0.447 189 L N 2.036 123.326 121.223 0.112 0.000 2.093 189 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 189 L C 2.298 179.232 176.870 0.107 0.000 1.085 189 L CA 1.851 56.735 54.840 0.074 0.000 0.755 189 L CB -1.434 40.663 42.059 0.064 0.000 0.904 189 L HN 0.310 nan 8.230 nan 0.000 0.435 190 G N -1.221 107.619 108.800 0.066 0.000 2.440 190 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.218 190 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.218 190 G C 1.613 176.489 174.900 -0.039 0.000 1.154 190 G CA 1.109 46.230 45.100 0.035 0.000 0.767 190 G HN 0.530 nan 8.290 nan 0.000 0.552 191 C N 0.203 119.458 119.300 -0.075 0.000 2.422 191 C HA 0.100 4.559 4.460 -0.002 0.000 0.279 191 C C 2.814 177.877 174.990 0.123 0.000 1.305 191 C CA 0.358 59.357 59.018 -0.031 0.000 1.757 191 C CB -0.894 26.943 27.740 0.162 0.000 1.962 191 C HN 0.474 nan 8.230 nan 0.000 0.499 192 I N -0.228 120.450 120.570 0.180 0.000 2.406 192 I HA -0.125 4.044 4.170 -0.002 0.000 0.249 192 I C 2.393 178.622 176.117 0.187 0.000 1.122 192 I CA 1.108 62.501 61.300 0.155 0.000 1.431 192 I CB -0.495 37.513 38.000 0.014 0.000 1.087 192 I HN 0.235 nan 8.210 nan 0.000 0.424 193 F N 2.447 122.397 119.950 0.001 0.000 2.075 193 F HA -0.210 4.315 4.527 -0.002 0.000 0.297 193 F C 2.505 178.276 175.800 -0.048 0.000 1.113 193 F CA 1.338 59.337 58.000 -0.002 0.000 1.218 193 F CB -0.932 38.053 39.000 -0.025 0.000 0.984 193 F HN 0.023 nan 8.300 nan 0.000 0.472 194 A N 0.063 122.738 122.820 -0.243 0.000 1.892 194 A HA -0.302 4.016 4.320 -0.002 0.000 0.218 194 A C 2.309 179.759 177.584 -0.223 0.000 1.188 194 A CA 2.066 53.868 52.037 -0.390 0.000 0.631 194 A CB -1.215 17.522 19.000 -0.438 0.000 0.822 194 A HN 0.609 nan 8.150 nan 0.000 0.447 195 E N -0.812 119.327 120.200 -0.102 0.000 2.077 195 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 195 E C 2.100 178.706 176.600 0.010 0.000 0.989 195 E CA 1.310 57.688 56.400 -0.037 0.000 0.800 195 E CB -0.206 29.537 29.700 0.072 0.000 0.746 195 E HN 0.660 nan 8.360 nan 0.000 0.452 196 M N 0.024 119.670 119.600 0.077 0.000 2.108 196 M HA -0.189 4.289 4.480 -0.002 0.000 0.261 196 M C 2.319 178.657 176.300 0.064 0.000 1.066 196 M CA 1.207 56.578 55.300 0.118 0.000 1.107 196 M CB -0.105 32.634 32.600 0.231 0.000 1.356 196 M HN 0.117 nan 8.290 nan 0.000 0.406 197 V N 0.044 119.963 119.914 0.007 0.000 2.307 197 V HA -0.215 3.903 4.120 -0.002 0.000 0.245 197 V C 2.520 178.570 176.094 -0.073 0.000 1.045 197 V CA 2.334 64.608 62.300 -0.045 0.000 1.024 197 V CB -0.942 30.777 31.823 -0.174 0.000 0.651 197 V HN 0.635 nan 8.190 nan 0.000 0.449 198 T N -2.667 111.818 114.554 -0.114 0.000 3.067 198 T HA 0.008 4.357 4.350 -0.002 0.000 0.257 198 T C 1.079 175.727 174.700 -0.086 0.000 1.105 198 T CA 0.331 62.360 62.100 -0.118 0.000 1.104 198 T CB -0.139 68.626 68.868 -0.172 0.000 0.925 198 T HN 0.546 nan 8.240 nan 0.000 0.498 199 R N 0.345 120.809 120.500 -0.061 0.000 3.875 199 R HA -0.114 4.225 4.340 -0.002 0.000 0.321 199 R C -0.578 175.690 176.300 -0.052 0.000 1.196 199 R CA 0.513 56.589 56.100 -0.040 0.000 0.868 199 R CB -1.637 28.641 30.300 -0.036 0.000 1.333 199 R HN 0.337 nan 8.270 nan 0.000 0.522 200 R N -0.034 120.414 120.500 -0.087 0.000 2.771 200 R HA 0.628 4.966 4.340 -0.002 0.000 0.274 200 R C -0.293 175.914 176.300 -0.155 0.000 0.987 200 R CA -0.411 55.619 56.100 -0.116 0.000 0.908 200 R CB 1.587 31.794 30.300 -0.154 0.000 1.213 200 R HN 0.174 nan 8.270 nan 0.000 0.468 201 A N 2.378 125.079 122.820 -0.199 0.000 2.462 201 A HA 0.134 4.452 4.320 -0.002 0.000 0.243 201 A C 1.437 178.760 177.584 -0.434 0.000 1.076 201 A CA -0.196 51.670 52.037 -0.284 0.000 0.773 201 A CB 0.223 18.914 19.000 -0.515 0.000 1.010 201 A HN 0.808 nan 8.150 nan 0.000 0.493 202 L N 0.624 121.544 121.223 -0.504 0.000 2.005 202 L HA 0.023 4.362 4.340 -0.002 0.000 0.207 202 L C -0.071 176.267 176.870 -0.888 0.000 1.072 202 L CA 1.358 55.705 54.840 -0.822 0.000 0.744 202 L CB -0.117 41.250 42.059 -1.154 0.000 0.895 202 L HN 0.737 nan 8.230 nan 0.000 0.433 203 F N 0.134 119.859 119.950 -0.375 0.000 2.550 203 F HA 0.318 4.844 4.527 -0.002 0.000 0.348 203 F C -2.092 173.326 175.800 -0.637 0.000 1.219 203 F CA -2.954 54.821 58.000 -0.374 0.000 1.203 203 F CB 0.199 39.087 39.000 -0.186 0.000 1.436 203 F HN -0.056 nan 8.300 nan 0.000 0.541 204 P HA 0.144 nan 4.420 nan 0.000 0.220 204 P C 0.659 177.590 177.300 -0.614 0.000 1.806 204 P CA 0.201 62.328 63.100 -1.623 0.000 0.976 204 P CB 0.255 31.027 31.700 -1.547 0.000 1.952 205 G N 1.962 110.632 108.800 -0.217 0.000 2.491 205 G HA2 0.154 4.112 3.960 -0.002 0.000 0.242 205 G HA3 0.154 4.112 3.960 -0.002 0.000 0.242 205 G C 0.430 175.451 174.900 0.202 0.000 1.266 205 G CA -0.353 44.758 45.100 0.018 0.000 0.844 205 G HN 0.312 nan 8.290 nan 0.000 0.571 206 D N -1.435 119.025 120.400 0.101 0.000 2.479 206 D HA 0.159 4.797 4.640 -0.002 0.000 0.218 206 D C 0.651 176.972 176.300 0.034 0.000 1.177 206 D CA 0.194 54.258 54.000 0.108 0.000 0.830 206 D CB 0.181 41.038 40.800 0.095 0.000 1.014 206 D HN 0.477 nan 8.370 nan 0.000 0.503 207 S N -1.710 113.989 115.700 -0.002 0.000 2.611 207 S HA 0.311 4.779 4.470 -0.002 0.000 0.268 207 S C 0.440 174.993 174.600 -0.078 0.000 1.156 207 S CA -0.815 57.361 58.200 -0.040 0.000 0.817 207 S CB 1.565 64.731 63.200 -0.058 0.000 1.122 207 S HN -0.139 nan 8.310 nan 0.000 0.466 208 E N -0.286 119.856 120.200 -0.097 0.000 2.106 208 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 208 E C 1.521 177.978 176.600 -0.238 0.000 0.984 208 E CA 1.173 57.494 56.400 -0.132 0.000 0.806 208 E CB -0.210 29.428 29.700 -0.103 0.000 0.750 208 E HN 0.545 nan 8.360 nan 0.000 0.458 209 I N 1.489 121.883 120.570 -0.293 0.000 2.353 209 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 209 I C 1.863 177.633 176.117 -0.580 0.000 1.119 209 I CA 1.462 62.431 61.300 -0.551 0.000 1.417 209 I CB -0.086 37.590 38.000 -0.539 0.000 1.078 209 I HN -0.027 nan 8.210 nan 0.000 0.421 210 D N -0.811 119.406 120.400 -0.305 0.000 2.144 210 D HA -0.259 4.379 4.640 -0.002 0.000 0.200 210 D C 2.135 178.324 176.300 -0.185 0.000 0.978 210 D CA 1.049 54.939 54.000 -0.184 0.000 0.833 210 D CB 0.003 40.748 40.800 -0.091 0.000 0.961 210 D HN 0.308 nan 8.370 nan 0.000 0.470 211 Q N -0.290 119.397 119.800 -0.188 0.000 2.020 211 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 211 Q C 1.977 177.791 176.000 -0.310 0.000 0.982 211 Q CA 1.084 56.783 55.803 -0.175 0.000 0.838 211 Q CB -0.628 28.050 28.738 -0.101 0.000 0.899 211 Q HN 0.356 nan 8.270 nan 0.000 0.423 212 L N -0.486 120.487 121.223 -0.417 0.000 2.042 212 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 212 L C 1.922 178.290 176.870 -0.837 0.000 1.076 212 L CA 1.722 56.156 54.840 -0.676 0.000 0.749 212 L CB -0.710 40.904 42.059 -0.742 0.000 0.893 212 L HN 0.273 nan 8.230 nan 0.000 0.432 213 F N -0.249 119.247 119.950 -0.757 0.000 2.259 213 F HA -0.046 4.480 4.527 -0.002 0.000 0.298 213 F C 2.606 178.025 175.800 -0.635 0.000 1.088 213 F CA 0.768 58.371 58.000 -0.662 0.000 1.358 213 F CB -0.885 37.918 39.000 -0.328 0.000 1.040 213 F HN 0.107 nan 8.300 nan 0.000 0.505 214 R N 0.137 120.469 120.500 -0.279 0.000 2.081 214 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 214 R C 2.259 178.370 176.300 -0.315 0.000 1.131 214 R CA 1.451 57.403 56.100 -0.247 0.000 0.960 214 R CB -0.512 29.719 30.300 -0.115 0.000 0.856 214 R HN 0.240 nan 8.270 nan 0.000 0.436 215 I N 0.130 120.370 120.570 -0.550 0.000 2.127 215 I HA -0.299 3.870 4.170 -0.002 0.000 0.241 215 I C 1.844 177.964 176.117 0.006 0.000 1.075 215 I CA 1.216 62.113 61.300 -0.672 0.000 1.334 215 I CB -0.329 37.394 38.000 -0.462 0.000 1.040 215 I HN 0.046 nan 8.210 nan 0.000 0.405 216 F N 1.291 121.194 119.950 -0.078 0.000 2.120 216 F HA -0.203 4.323 4.527 -0.002 0.000 0.300 216 F C 2.667 178.413 175.800 -0.089 0.000 1.095 216 F CA 1.331 59.359 58.000 0.047 0.000 1.249 216 F CB -1.330 37.720 39.000 0.084 0.000 0.995 216 F HN 0.034 nan 8.300 nan 0.000 0.480 217 R N -0.868 119.449 120.500 -0.305 0.000 2.152 217 R HA -0.093 4.245 4.340 -0.002 0.000 0.232 217 R C 1.979 178.218 176.300 -0.101 0.000 1.117 217 R CA 1.680 57.476 56.100 -0.508 0.000 0.981 217 R CB -0.467 29.387 30.300 -0.743 0.000 0.870 217 R HN 0.232 nan 8.270 nan 0.000 0.451 218 T N -0.055 114.514 114.554 0.024 0.000 3.004 218 T HA 0.071 4.420 4.350 -0.002 0.000 0.243 218 T C 1.018 175.809 174.700 0.151 0.000 1.020 218 T CA 0.474 62.628 62.100 0.089 0.000 1.145 218 T CB 0.219 69.210 68.868 0.204 0.000 0.876 218 T HN -0.033 nan 8.240 nan 0.000 0.449 219 L N 0.750 122.113 121.223 0.233 0.000 2.640 219 L HA 0.462 4.801 4.340 -0.002 0.000 0.230 219 L C 1.159 178.275 176.870 0.410 0.000 1.123 219 L CA 0.250 55.272 54.840 0.302 0.000 0.900 219 L CB -0.857 41.320 42.059 0.197 0.000 1.146 219 L HN 0.430 nan 8.230 nan 0.000 0.484 220 G N -0.477 108.539 108.800 0.359 0.000 2.777 220 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.686 220 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.686 220 G C -0.076 174.977 174.900 0.255 0.000 1.177 220 G CA -0.536 44.751 45.100 0.312 0.000 0.775 220 G HN -0.015 nan 8.290 nan 0.000 0.613 221 T N 4.919 119.521 114.554 0.079 0.000 2.902 221 T HA 0.426 4.775 4.350 -0.002 0.000 0.301 221 T C -1.263 173.218 174.700 -0.365 0.000 1.012 221 T CA 0.465 62.321 62.100 -0.408 0.000 1.151 221 T CB 0.923 69.622 68.868 -0.282 0.000 0.946 221 T HN 0.644 nan 8.240 nan 0.000 0.542 222 P HA 0.348 nan 4.420 nan 0.000 0.275 222 P C -0.912 176.275 177.300 -0.188 0.000 1.228 222 P CA -0.442 62.379 63.100 -0.465 0.000 0.786 222 P CB 0.875 32.150 31.700 -0.708 0.000 0.927 223 D N -0.318 120.030 120.400 -0.086 0.000 2.732 223 D HA 0.171 4.810 4.640 -0.002 0.000 0.292 223 D C 0.695 176.968 176.300 -0.045 0.000 1.135 223 D CA -0.555 53.406 54.000 -0.064 0.000 1.071 223 D CB 0.171 40.955 40.800 -0.028 0.000 1.457 223 D HN 0.102 nan 8.370 nan 0.000 0.547 224 E N -0.520 119.641 120.200 -0.065 0.000 2.274 224 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 224 E C 1.942 178.550 176.600 0.014 0.000 0.996 224 E CA 0.462 56.832 56.400 -0.049 0.000 0.840 224 E CB 0.002 29.658 29.700 -0.073 0.000 0.772 224 E HN 0.343 nan 8.360 nan 0.000 0.491 225 V N 1.136 121.063 119.914 0.022 0.000 2.323 225 V HA -0.190 3.928 4.120 -0.002 0.000 0.244 225 V C 2.598 178.732 176.094 0.066 0.000 1.041 225 V CA 1.746 64.068 62.300 0.037 0.000 1.025 225 V CB -0.598 31.244 31.823 0.031 0.000 0.656 225 V HN 0.213 nan 8.190 nan 0.000 0.451 226 V N -4.629 115.343 119.914 0.097 0.000 2.788 226 V HA 0.034 4.152 4.120 -0.002 0.000 0.251 226 V C 0.881 177.100 176.094 0.210 0.000 1.068 226 V CA 0.622 63.003 62.300 0.135 0.000 1.090 226 V CB -0.115 31.818 31.823 0.183 0.000 0.710 226 V HN 0.584 nan 8.190 nan 0.000 0.467 227 W N 2.313 123.608 121.300 -0.009 0.000 2.330 227 W HA 0.599 5.258 4.660 -0.002 0.000 0.286 227 W C -3.320 173.176 176.519 -0.038 0.000 1.019 227 W CA -3.424 53.919 57.345 -0.004 0.000 1.485 227 W CB 0.756 30.208 29.460 -0.014 0.000 1.457 227 W HN 0.115 nan 8.180 nan 0.000 0.359 228 P HA 0.181 nan 4.420 nan 0.000 0.262 228 P C 0.899 178.221 177.300 0.037 0.000 1.182 228 P CA 2.552 65.714 63.100 0.104 0.000 0.761 228 P CB 0.683 32.447 31.700 0.106 0.000 0.795 229 G N 1.923 110.659 108.800 -0.106 0.000 2.199 229 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 229 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 229 G C 1.022 175.681 174.900 -0.401 0.000 0.982 229 G CA 0.166 45.159 45.100 -0.178 0.000 0.632 229 G HN 0.511 nan 8.290 nan 0.000 0.529 230 V N 1.794 121.324 119.914 -0.640 0.000 2.343 230 V HA -0.110 4.008 4.120 -0.002 0.000 0.247 230 V C 3.001 178.580 176.094 -0.857 0.000 1.051 230 V CA 3.857 65.561 62.300 -0.994 0.000 1.036 230 V CB -0.517 30.646 31.823 -1.099 0.000 0.654 230 V HN 1.101 nan 8.190 nan 0.000 0.451 231 T N -3.289 110.740 114.554 -0.875 0.000 3.113 231 T HA -0.016 4.332 4.350 -0.002 0.000 0.263 231 T C 1.494 175.870 174.700 -0.540 0.000 1.143 231 T CA 1.221 62.601 62.100 -1.200 0.000 1.090 231 T CB -0.166 68.237 68.868 -0.774 0.000 0.922 231 T HN 0.464 nan 8.240 nan 0.000 0.521 232 S N 0.705 116.193 115.700 -0.353 0.000 2.556 232 S HA 0.406 4.874 4.470 -0.002 0.000 0.216 232 S C 0.565 175.094 174.600 -0.119 0.000 0.970 232 S CA -0.387 57.709 58.200 -0.175 0.000 0.912 232 S CB -0.288 62.831 63.200 -0.135 0.000 0.790 232 S HN 0.514 nan 8.310 nan 0.000 0.504 233 M N 1.901 121.410 119.600 -0.152 0.000 2.243 233 M HA 0.165 4.644 4.480 -0.002 0.000 0.341 233 M C -1.656 174.662 176.300 0.028 0.000 1.130 233 M CA -1.851 53.413 55.300 -0.061 0.000 1.162 233 M CB 0.070 32.606 32.600 -0.107 0.000 1.497 233 M HN -0.142 nan 8.290 nan 0.000 0.456 234 P HA -0.180 nan 4.420 nan 0.000 0.217 234 P C 0.050 177.383 177.300 0.055 0.000 1.151 234 P CA 1.421 64.543 63.100 0.037 0.000 0.849 234 P CB 0.182 31.900 31.700 0.030 0.000 0.787 235 D N -3.763 116.692 120.400 0.093 0.000 2.440 235 D HA 0.058 4.696 4.640 -0.002 0.000 0.216 235 D C 0.075 176.485 176.300 0.183 0.000 1.150 235 D CA -0.327 53.738 54.000 0.109 0.000 0.832 235 D CB -0.387 40.480 40.800 0.112 0.000 0.992 235 D HN 0.210 nan 8.370 nan 0.000 0.502 236 Y N 2.220 122.547 120.300 0.045 0.000 2.346 236 Y HA 0.184 4.733 4.550 -0.002 0.000 0.330 236 Y C -0.063 175.625 175.900 -0.353 0.000 1.178 236 Y CA 0.027 58.119 58.100 -0.013 0.000 1.331 236 Y CB 0.559 39.002 38.460 -0.029 0.000 1.253 236 Y HN -0.371 nan 8.280 nan 0.000 0.529 237 K N 7.213 126.566 120.400 -1.746 0.000 2.471 237 K HA 0.255 4.573 4.320 -0.002 0.000 0.252 237 K C -2.414 173.418 176.600 -1.280 0.000 0.938 237 K CA -1.932 53.628 56.287 -1.212 0.000 0.796 237 K CB 1.649 33.522 32.500 -1.046 0.000 1.161 237 K HN 0.389 nan 8.250 nan 0.000 0.425 238 P HA -0.202 nan 4.420 nan 0.000 0.219 238 P C 0.994 178.155 177.300 -0.233 0.000 1.144 238 P CA 1.346 64.326 63.100 -0.200 0.000 0.806 238 P CB 0.253 31.917 31.700 -0.060 0.000 0.771 239 S N -2.841 112.683 115.700 -0.293 0.000 2.603 239 S HA 0.016 4.485 4.470 -0.002 0.000 0.220 239 S C 0.572 175.148 174.600 -0.040 0.000 0.967 239 S CA -0.296 57.814 58.200 -0.150 0.000 0.920 239 S CB -1.077 62.060 63.200 -0.104 0.000 0.773 239 S HN -0.144 nan 8.310 nan 0.000 0.529 240 F N 3.774 123.668 119.950 -0.094 0.000 2.629 240 F HA 0.303 4.829 4.527 -0.002 0.000 0.377 240 F C -1.939 173.731 175.800 -0.217 0.000 1.101 240 F CA -2.482 55.505 58.000 -0.023 0.000 1.301 240 F CB -0.798 38.230 39.000 0.046 0.000 1.062 240 F HN 0.084 nan 8.300 nan 0.000 0.583 241 P HA 0.101 nan 4.420 nan 0.000 0.269 241 P C -1.082 175.862 177.300 -0.594 0.000 1.215 241 P CA -0.274 62.436 63.100 -0.651 0.000 0.780 241 P CB 0.444 31.344 31.700 -1.333 0.000 0.898 242 K N 1.926 122.019 120.400 -0.511 0.000 2.354 242 K HA 0.249 4.568 4.320 -0.002 0.000 0.257 242 K C -0.587 175.856 176.600 -0.260 0.000 1.062 242 K CA -0.312 55.816 56.287 -0.266 0.000 0.971 242 K CB 0.625 33.033 32.500 -0.153 0.000 1.305 242 K HN 0.459 nan 8.250 nan 0.000 0.449 243 W N 1.522 122.792 121.300 -0.050 0.000 2.313 243 W HA 0.405 5.063 4.660 -0.002 0.000 0.328 243 W C 0.468 176.997 176.519 0.016 0.000 1.197 243 W CA -1.024 56.316 57.345 -0.009 0.000 1.235 243 W CB 1.168 30.640 29.460 0.020 0.000 1.158 243 W HN 0.451 nan 8.180 nan 0.000 0.578 244 A N 3.251 126.225 122.820 0.256 0.000 2.340 244 A HA 0.403 4.721 4.320 -0.002 0.000 0.268 244 A C 0.242 177.944 177.584 0.197 0.000 1.100 244 A CA -0.602 51.542 52.037 0.178 0.000 0.803 244 A CB 0.401 19.476 19.000 0.125 0.000 1.043 244 A HN 0.689 nan 8.150 nan 0.000 0.488 245 R N 1.263 121.871 120.500 0.180 0.000 2.537 245 R HA 0.139 4.477 4.340 -0.002 0.000 0.280 245 R C -0.400 175.991 176.300 0.153 0.000 1.058 245 R CA -0.168 56.048 56.100 0.192 0.000 1.057 245 R CB 0.346 30.771 30.300 0.208 0.000 0.973 245 R HN 0.761 nan 8.270 nan 0.000 0.438 246 Q N 1.861 121.744 119.800 0.138 0.000 2.256 246 Q HA 0.112 4.451 4.340 -0.002 0.000 0.232 246 Q C -0.627 175.455 176.000 0.136 0.000 0.965 246 Q CA -0.176 55.684 55.803 0.096 0.000 0.908 246 Q CB 0.894 29.652 28.738 0.034 0.000 1.209 246 Q HN 0.632 nan 8.270 nan 0.000 0.489 247 D N 0.414 120.878 120.400 0.107 0.000 2.304 247 D HA 0.053 4.691 4.640 -0.002 0.000 0.250 247 D C 0.417 176.807 176.300 0.151 0.000 1.107 247 D CA -0.133 53.956 54.000 0.147 0.000 0.885 247 D CB 0.604 41.454 40.800 0.084 0.000 1.192 247 D HN 0.284 nan 8.370 nan 0.000 0.436 248 F N 1.385 121.308 119.950 -0.046 0.000 2.269 248 F HA -0.194 4.331 4.527 -0.002 0.000 0.301 248 F C 2.756 178.497 175.800 -0.099 0.000 1.082 248 F CA 0.848 58.796 58.000 -0.087 0.000 1.360 248 F CB -0.488 38.450 39.000 -0.103 0.000 1.041 248 F HN 0.373 nan 8.300 nan 0.000 0.512 249 S N -0.592 115.161 115.700 0.088 0.000 2.442 249 S HA -0.231 4.238 4.470 -0.002 0.000 0.236 249 S C 2.032 176.610 174.600 -0.036 0.000 1.007 249 S CA 1.206 59.413 58.200 0.012 0.000 0.965 249 S CB -0.521 62.691 63.200 0.021 0.000 0.773 249 S HN 0.489 nan 8.310 nan 0.000 0.504 250 K N 0.691 121.065 120.400 -0.044 0.000 2.211 250 K HA 0.125 4.444 4.320 -0.002 0.000 0.201 250 K C 1.762 178.281 176.600 -0.136 0.000 1.052 250 K CA 0.801 57.044 56.287 -0.073 0.000 0.973 250 K CB -0.018 32.452 32.500 -0.050 0.000 0.766 250 K HN 0.331 nan 8.250 nan 0.000 0.466 251 V N 1.020 120.810 119.914 -0.207 0.000 2.407 251 V HA -0.107 4.012 4.120 -0.002 0.000 0.245 251 V C 1.288 177.190 176.094 -0.319 0.000 1.041 251 V CA 1.341 63.448 62.300 -0.321 0.000 1.040 251 V CB 0.630 32.129 31.823 -0.541 0.000 0.671 251 V HN 0.313 nan 8.190 nan 0.000 0.455 252 V N -1.636 118.105 119.914 -0.289 0.000 2.562 252 V HA 0.474 4.593 4.120 -0.002 0.000 0.274 252 V C -2.714 173.272 176.094 -0.180 0.000 1.075 252 V CA -1.943 60.196 62.300 -0.269 0.000 1.204 252 V CB 0.266 31.869 31.823 -0.366 0.000 1.478 252 V HN 0.263 nan 8.190 nan 0.000 0.622 253 P HA 0.409 nan 4.420 nan 0.000 0.275 253 P C -2.516 174.732 177.300 -0.087 0.000 1.228 253 P CA -1.223 61.823 63.100 -0.091 0.000 0.786 253 P CB 0.994 32.650 31.700 -0.073 0.000 0.927 254 P HA 0.251 nan 4.420 nan 0.000 0.253 254 P C -0.290 176.993 177.300 -0.029 0.000 1.863 254 P CA -0.711 62.366 63.100 -0.040 0.000 1.145 254 P CB 0.045 31.731 31.700 -0.023 0.000 1.666 255 L N 2.231 123.418 121.223 -0.060 0.000 2.490 255 L HA 0.111 4.450 4.340 -0.002 0.000 0.274 255 L C 0.528 177.387 176.870 -0.019 0.000 1.201 255 L CA 0.404 55.212 54.840 -0.052 0.000 0.869 255 L CB -0.116 41.841 42.059 -0.170 0.000 1.123 255 L HN 0.130 nan 8.230 nan 0.000 0.484 256 D N 1.802 122.226 120.400 0.040 0.000 2.414 256 D HA 0.050 4.689 4.640 -0.002 0.000 0.251 256 D C 0.761 177.081 176.300 0.032 0.000 1.252 256 D CA -0.179 53.854 54.000 0.054 0.000 0.999 256 D CB 0.398 41.261 40.800 0.105 0.000 1.093 256 D HN 0.600 nan 8.370 nan 0.000 0.515 257 E N -0.642 119.584 120.200 0.044 0.000 2.110 257 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 257 E C 1.185 177.815 176.600 0.050 0.000 0.988 257 E CA 1.418 57.837 56.400 0.032 0.000 0.804 257 E CB -0.220 29.501 29.700 0.034 0.000 0.745 257 E HN 0.445 nan 8.360 nan 0.000 0.458 258 D N -0.652 119.820 120.400 0.120 0.000 2.092 258 D HA -0.141 4.497 4.640 -0.002 0.000 0.193 258 D C 1.885 178.175 176.300 -0.017 0.000 0.994 258 D CA 1.577 55.712 54.000 0.226 0.000 0.828 258 D CB -0.766 40.266 40.800 0.387 0.000 0.963 258 D HN 0.380 nan 8.370 nan 0.000 0.450 259 G N 0.773 109.405 108.800 -0.280 0.000 2.446 259 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 259 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 259 G C 1.761 176.416 174.900 -0.409 0.000 1.168 259 G CA 0.545 45.122 45.100 -0.871 0.000 0.771 259 G HN 0.223 nan 8.290 nan 0.000 0.551 260 R N 0.130 120.500 120.500 -0.216 0.000 2.073 260 R HA -0.044 4.294 4.340 -0.002 0.000 0.234 260 R C 2.953 179.165 176.300 -0.147 0.000 1.134 260 R CA 1.340 57.377 56.100 -0.105 0.000 0.952 260 R CB -0.556 29.733 30.300 -0.018 0.000 0.850 260 R HN 0.412 nan 8.270 nan 0.000 0.433 261 S N 1.036 116.663 115.700 -0.122 0.000 2.359 261 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 261 S C 1.919 176.425 174.600 -0.157 0.000 1.039 261 S CA 1.413 59.562 58.200 -0.085 0.000 1.042 261 S CB -0.250 63.012 63.200 0.104 0.000 0.915 261 S HN 0.234 nan 8.310 nan 0.000 0.439 262 L N 1.347 122.355 121.223 -0.359 0.000 2.017 262 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 262 L C 2.235 178.972 176.870 -0.222 0.000 1.073 262 L CA 1.875 56.397 54.840 -0.530 0.000 0.745 262 L CB -1.100 40.445 42.059 -0.857 0.000 0.894 262 L HN 0.477 nan 8.230 nan 0.000 0.432 263 L N -0.415 120.736 121.223 -0.120 0.000 2.012 263 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 263 L C 2.779 179.623 176.870 -0.042 0.000 1.073 263 L CA 2.300 57.131 54.840 -0.015 0.000 0.748 263 L CB -1.062 40.943 42.059 -0.090 0.000 0.891 263 L HN 0.620 nan 8.230 nan 0.000 0.431 264 S N -1.477 114.091 115.700 -0.220 0.000 2.382 264 S HA -0.268 4.200 4.470 -0.002 0.000 0.228 264 S C 1.853 176.126 174.600 -0.546 0.000 1.027 264 S CA 1.361 59.242 58.200 -0.532 0.000 0.991 264 S CB -0.732 61.881 63.200 -0.979 0.000 0.823 264 S HN 0.705 nan 8.310 nan 0.000 0.469 265 Q N 0.339 119.850 119.800 -0.481 0.000 2.172 265 Q HA 0.163 4.501 4.340 -0.002 0.000 0.200 265 Q C 2.197 178.002 176.000 -0.324 0.000 0.964 265 Q CA 1.183 56.633 55.803 -0.590 0.000 0.855 265 Q CB -0.337 28.270 28.738 -0.220 0.000 0.918 265 Q HN 0.628 nan 8.270 nan 0.000 0.444 266 M N -0.311 119.186 119.600 -0.172 0.000 2.394 266 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 266 M C 0.588 176.844 176.300 -0.074 0.000 1.073 266 M CA 0.762 56.029 55.300 -0.056 0.000 1.111 266 M CB 0.332 32.925 32.600 -0.012 0.000 1.401 266 M HN 0.097 nan 8.290 nan 0.000 0.448 267 L N -1.079 120.043 121.223 -0.168 0.000 2.818 267 L HA 0.220 4.558 4.340 -0.002 0.000 0.243 267 L C -0.016 176.882 176.870 0.047 0.000 1.185 267 L CA 0.050 54.747 54.840 -0.239 0.000 0.988 267 L CB -1.107 40.763 42.059 -0.315 0.000 1.292 267 L HN 0.143 nan 8.230 nan 0.000 0.519 268 H N -1.829 117.280 119.070 0.065 0.000 2.964 268 H HA -0.063 4.492 4.556 -0.002 0.000 0.328 268 H C 0.582 175.933 175.328 0.038 0.000 1.030 268 H CA 0.037 56.107 56.048 0.037 0.000 1.445 268 H CB 0.934 30.706 29.762 0.017 0.000 1.449 268 H HN 0.066 nan 8.280 nan 0.000 0.581 269 Y N 0.808 121.175 120.300 0.112 0.000 2.145 269 Y HA -0.208 4.341 4.550 -0.002 0.000 0.286 269 Y C 1.450 176.710 175.900 -1.066 0.000 1.145 269 Y CA 1.360 59.267 58.100 -0.322 0.000 1.148 269 Y CB -0.066 38.331 38.460 -0.105 0.000 0.981 269 Y HN 0.644 nan 8.280 nan 0.000 0.507 270 D N 0.784 120.799 120.400 -0.642 0.000 2.358 270 D HA 0.020 4.659 4.640 -0.002 0.000 0.258 270 D C -1.939 174.154 176.300 -0.345 0.000 1.223 270 D CA -1.924 51.599 54.000 -0.795 0.000 0.886 270 D CB 1.235 41.852 40.800 -0.305 0.000 1.120 270 D HN 0.051 nan 8.370 nan 0.000 0.482 271 P HA -0.066 nan 4.420 nan 0.000 0.222 271 P C 0.327 177.643 177.300 0.026 0.000 1.147 271 P CA 0.931 64.005 63.100 -0.044 0.000 0.790 271 P CB 0.263 31.984 31.700 0.035 0.000 0.780 272 N N -0.648 118.065 118.700 0.023 0.000 2.446 272 N HA 0.003 4.741 4.740 -0.002 0.000 0.179 272 N C 1.462 176.998 175.510 0.045 0.000 1.054 272 N CA 0.560 53.639 53.050 0.047 0.000 0.905 272 N CB -0.174 38.349 38.487 0.059 0.000 0.973 272 N HN 0.167 nan 8.380 nan 0.000 0.448 273 K N 0.320 120.735 120.400 0.024 0.000 2.323 273 K HA 0.089 4.407 4.320 -0.002 0.000 0.197 273 K C 0.595 177.304 176.600 0.181 0.000 1.043 273 K CA -0.070 56.242 56.287 0.042 0.000 0.997 273 K CB 0.359 32.797 32.500 -0.102 0.000 0.807 273 K HN 0.079 nan 8.250 nan 0.000 0.497 274 R N 2.066 122.669 120.500 0.171 0.000 2.623 274 R HA 0.082 4.421 4.340 -0.002 0.000 0.271 274 R C -0.059 176.337 176.300 0.160 0.000 1.043 274 R CA -0.059 56.165 56.100 0.206 0.000 1.083 274 R CB 0.275 30.675 30.300 0.167 0.000 0.974 274 R HN 0.072 nan 8.270 nan 0.000 0.436 275 I N 3.349 123.998 120.570 0.132 0.000 2.815 275 I HA -0.094 4.075 4.170 -0.002 0.000 0.291 275 I C 0.247 176.440 176.117 0.127 0.000 1.209 275 I CA 0.520 61.893 61.300 0.121 0.000 1.431 275 I CB 0.718 38.776 38.000 0.097 0.000 1.351 275 I HN 0.812 nan 8.210 nan 0.000 0.585 276 S N 5.875 121.651 115.700 0.126 0.000 2.603 276 S HA 0.365 4.834 4.470 -0.002 0.000 0.268 276 S C 1.120 175.805 174.600 0.141 0.000 1.317 276 S CA -0.245 58.037 58.200 0.137 0.000 1.012 276 S CB 1.670 64.939 63.200 0.115 0.000 0.926 276 S HN 0.829 nan 8.310 nan 0.000 0.539 277 A N 2.074 124.992 122.820 0.164 0.000 1.903 277 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 277 A C 2.166 179.784 177.584 0.057 0.000 1.191 277 A CA 2.103 54.199 52.037 0.097 0.000 0.638 277 A CB -1.036 17.997 19.000 0.056 0.000 0.823 277 A HN 0.963 nan 8.150 nan 0.000 0.451 278 K N -0.628 119.811 120.400 0.066 0.000 2.057 278 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 278 K C 2.116 178.765 176.600 0.081 0.000 1.049 278 K CA 1.223 57.540 56.287 0.049 0.000 0.931 278 K CB -0.317 32.213 32.500 0.050 0.000 0.714 278 K HN 0.385 nan 8.250 nan 0.000 0.440 279 A N 0.735 123.617 122.820 0.104 0.000 2.014 279 A HA -0.002 4.317 4.320 -0.002 0.000 0.218 279 A C 2.213 179.910 177.584 0.188 0.000 1.163 279 A CA 1.500 53.615 52.037 0.131 0.000 0.652 279 A CB -0.529 18.545 19.000 0.123 0.000 0.808 279 A HN 0.462 nan 8.150 nan 0.000 0.449 280 A N -0.110 122.824 122.820 0.189 0.000 1.969 280 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 280 A C 2.049 179.868 177.584 0.393 0.000 1.169 280 A CA 1.260 53.464 52.037 0.279 0.000 0.635 280 A CB -0.535 18.596 19.000 0.219 0.000 0.810 280 A HN 0.467 nan 8.150 nan 0.000 0.445 281 L N -0.907 120.435 121.223 0.198 0.000 2.191 281 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 281 L C 2.758 179.829 176.870 0.335 0.000 1.103 281 L CA 0.952 55.876 54.840 0.139 0.000 0.769 281 L CB -0.348 41.669 42.059 -0.070 0.000 0.908 281 L HN 0.435 nan 8.230 nan 0.000 0.438 282 A N -2.225 120.764 122.820 0.281 0.000 2.208 282 A HA -0.074 4.245 4.320 -0.002 0.000 0.209 282 A C 1.007 178.761 177.584 0.284 0.000 1.161 282 A CA -0.054 52.131 52.037 0.247 0.000 0.782 282 A CB -0.626 18.466 19.000 0.154 0.000 0.816 282 A HN 0.317 nan 8.150 nan 0.000 0.477 283 H N 0.884 120.136 119.070 0.304 0.000 2.928 283 H HA 0.065 4.620 4.556 -0.002 0.000 0.338 283 H C -1.581 173.866 175.328 0.198 0.000 1.047 283 H CA -1.045 55.139 56.048 0.227 0.000 1.435 283 H CB 1.133 31.023 29.762 0.214 0.000 1.428 283 H HN 0.051 nan 8.280 nan 0.000 0.590 284 P HA -0.204 nan 4.420 nan 0.000 0.218 284 P C 1.495 178.888 177.300 0.156 0.000 1.146 284 P CA 0.862 63.974 63.100 0.021 0.000 0.813 284 P CB -0.244 31.396 31.700 -0.101 0.000 0.778 285 F N -0.004 120.049 119.950 0.171 0.000 2.192 285 F HA -0.180 4.346 4.527 -0.002 0.000 0.301 285 F C 1.540 177.168 175.800 -0.288 0.000 1.079 285 F CA 1.418 59.335 58.000 -0.139 0.000 1.303 285 F CB -0.743 38.011 39.000 -0.410 0.000 1.024 285 F HN -0.207 nan 8.300 nan 0.000 0.494 286 F N -0.288 119.685 119.950 0.038 0.000 2.765 286 F HA 0.098 4.623 4.527 -0.002 0.000 0.302 286 F C 2.142 177.816 175.800 -0.210 0.000 1.111 286 F CA 0.170 58.062 58.000 -0.180 0.000 1.359 286 F CB -1.061 37.930 39.000 -0.016 0.000 1.097 286 F HN -0.038 nan 8.300 nan 0.000 0.577 287 Q N 1.379 121.182 119.800 0.005 0.000 2.133 287 Q HA -0.224 4.114 4.340 -0.002 0.000 0.208 287 Q C 1.063 177.015 176.000 -0.081 0.000 0.991 287 Q CA 2.091 57.880 55.803 -0.022 0.000 0.867 287 Q CB -0.308 28.419 28.738 -0.018 0.000 0.911 287 Q HN 0.437 nan 8.270 nan 0.000 0.417 288 D N -1.411 118.911 120.400 -0.130 0.000 2.643 288 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 288 D C -0.541 175.649 176.300 -0.184 0.000 1.257 288 D CA -0.298 53.619 54.000 -0.139 0.000 0.831 288 D CB -0.391 40.336 40.800 -0.121 0.000 1.043 288 D HN -0.020 nan 8.370 nan 0.000 0.488 289 V N 0.871 120.643 119.914 -0.236 0.000 2.811 289 V HA 0.445 4.564 4.120 -0.002 0.000 0.302 289 V C 1.137 177.094 176.094 -0.228 0.000 1.063 289 V CA 0.066 62.195 62.300 -0.285 0.000 1.088 289 V CB 0.849 32.334 31.823 -0.564 0.000 0.982 289 V HN 0.551 nan 8.190 nan 0.000 0.485 290 T N 0.604 115.056 114.554 -0.170 0.000 2.804 290 T HA 0.552 4.901 4.350 -0.002 0.000 0.290 290 T C -0.671 173.981 174.700 -0.081 0.000 1.099 290 T CA -0.974 61.058 62.100 -0.113 0.000 1.011 290 T CB 2.081 70.898 68.868 -0.085 0.000 1.291 290 T HN 0.571 nan 8.240 nan 0.000 0.523 291 K N 1.985 122.356 120.400 -0.048 0.000 2.562 291 K HA 0.421 4.740 4.320 -0.002 0.000 0.206 291 K C -2.600 173.982 176.600 -0.030 0.000 1.033 291 K CA -1.746 54.527 56.287 -0.023 0.000 1.029 291 K CB 0.317 32.820 32.500 0.005 0.000 1.393 291 K HN 0.420 nan 8.250 nan 0.000 0.539 292 P HA 0.018 nan 4.420 nan 0.000 0.274 292 P C -0.674 176.604 177.300 -0.037 0.000 1.237 292 P CA -0.672 62.403 63.100 -0.043 0.000 0.793 292 P CB 0.832 32.498 31.700 -0.057 0.000 0.977 293 V N -0.690 119.217 119.914 -0.011 0.000 2.439 293 V HA 0.598 4.717 4.120 -0.002 0.000 0.282 293 V C -2.186 173.918 176.094 0.016 0.000 1.039 293 V CA -2.016 60.282 62.300 -0.003 0.000 0.913 293 V CB 0.673 32.501 31.823 0.008 0.000 0.983 293 V HN 0.469 nan 8.190 nan 0.000 0.460 294 P HA 0.311 nan 4.420 nan 0.000 0.276 294 P C -0.899 176.446 177.300 0.074 0.000 1.244 294 P CA -0.131 62.977 63.100 0.013 0.000 0.801 294 P CB 0.335 31.879 31.700 -0.261 0.000 1.006 295 H N 0.748 119.922 119.070 0.173 0.000 2.846 295 H HA 0.568 5.122 4.556 -0.002 0.000 0.278 295 H C -0.359 175.097 175.328 0.214 0.000 1.117 295 H CA -0.934 55.203 56.048 0.148 0.000 1.406 295 H CB -0.479 29.360 29.762 0.129 0.000 1.445 295 H HN 0.192 nan 8.280 nan 0.000 0.469 296 L N 1.134 122.404 121.223 0.078 0.000 2.410 296 L HA 0.586 4.925 4.340 -0.002 0.000 0.270 296 L C -0.291 176.623 176.870 0.074 0.000 0.983 296 L CA -1.494 53.386 54.840 0.068 0.000 0.822 296 L CB 2.158 44.213 42.059 -0.006 0.000 1.285 296 L HN 0.675 nan 8.230 nan 0.000 0.409 297 R N 3.122 123.680 120.500 0.096 0.000 2.221 297 R HA 0.803 5.142 4.340 -0.002 0.000 0.327 297 R C -1.028 175.312 176.300 0.066 0.000 1.033 297 R CA -0.559 55.586 56.100 0.075 0.000 0.887 297 R CB 0.700 31.050 30.300 0.084 0.000 1.057 297 R HN 0.695 nan 8.270 nan 0.000 0.455 298 L N 0.000 121.250 121.223 0.046 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.879 54.840 0.065 0.000 0.813 298 L CB 0.000 42.060 42.059 0.002 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502