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 3nwg_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXESIGLVEV NSIARGIEAA DAXLKAAQVD LLEAKPVCPG KYIVLICGDV DATA SEQUENCE AAVQSSVTAG KTXAAHSVLD DFILPNVHPQ VLTAISAATP LTLIKALGII DATA SEQUENCE ETFSIASLIV AADTAAKTGQ VDLVEIRIGX GIGGKSFVTL TGDVASVESS DATA SEQUENCE VAAGVXLASE RGXLVDKVVI PSPHDHLKRC 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 0 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 S N 0.618 116.305 115.700 -0.022 0.000 2.681 3 S HA 0.689 5.159 4.470 -0.000 0.000 0.299 3 S C -0.656 173.931 174.600 -0.021 0.000 1.113 3 S CA -0.704 57.478 58.200 -0.030 0.000 1.013 3 S CB 1.179 64.349 63.200 -0.050 0.000 1.076 3 S HN 0.464 nan 8.310 nan 0.000 0.534 4 I N 0.873 121.430 120.570 -0.023 0.000 2.509 4 I HA 0.735 4.905 4.170 -0.000 0.000 0.293 4 I C -0.247 175.855 176.117 -0.026 0.000 1.020 4 I CA -0.371 60.930 61.300 0.002 0.000 1.088 4 I CB 1.392 39.422 38.000 0.049 0.000 1.267 4 I HN 0.735 nan 8.210 nan 0.000 0.430 5 G N 6.943 115.742 108.800 -0.002 0.000 2.495 5 G HA2 0.636 4.596 3.960 -0.000 0.000 0.318 5 G HA3 0.636 4.596 3.960 -0.000 0.000 0.318 5 G C -2.082 172.854 174.900 0.059 0.000 1.257 5 G CA -0.531 44.567 45.100 -0.003 0.000 0.962 5 G HN 0.581 nan 8.290 nan 0.000 0.483 6 L N 2.117 123.403 121.223 0.104 0.000 2.410 6 L HA 0.800 5.139 4.340 -0.000 0.000 0.270 6 L C -1.209 175.723 176.870 0.104 0.000 0.983 6 L CA -0.683 54.230 54.840 0.120 0.000 0.822 6 L CB 2.362 44.532 42.059 0.185 0.000 1.285 6 L HN 0.343 nan 8.230 nan 0.000 0.409 7 V N 4.176 124.137 119.914 0.079 0.000 2.487 7 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 7 V C -0.473 175.668 176.094 0.078 0.000 1.028 7 V CA -0.547 61.799 62.300 0.077 0.000 0.860 7 V CB 1.771 33.635 31.823 0.068 0.000 0.991 7 V HN 0.784 nan 8.190 nan 0.000 0.427 8 E N 3.043 123.286 120.200 0.073 0.000 2.151 8 E HA 0.673 5.023 4.350 -0.000 0.000 0.275 8 E C -1.339 175.310 176.600 0.081 0.000 0.936 8 E CA -0.435 56.008 56.400 0.071 0.000 0.777 8 E CB 2.360 32.091 29.700 0.051 0.000 1.108 8 E HN 0.460 nan 8.360 nan 0.000 0.401 9 V N 3.077 123.057 119.914 0.110 0.000 2.735 9 V HA 0.116 4.235 4.120 -0.000 0.000 0.310 9 V C 0.739 176.892 176.094 0.100 0.000 1.061 9 V CA -0.859 61.502 62.300 0.101 0.000 0.913 9 V CB 1.893 33.783 31.823 0.111 0.000 1.005 9 V HN 0.632 nan 8.190 nan 0.000 0.428 10 N N 1.270 120.013 118.700 0.071 0.000 2.381 10 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 10 N C 0.519 176.063 175.510 0.057 0.000 1.025 10 N CA 0.787 53.873 53.050 0.060 0.000 0.888 10 N CB 0.221 38.736 38.487 0.048 0.000 0.965 10 N HN 0.693 nan 8.380 nan 0.000 0.438 11 S N -0.759 114.968 115.700 0.045 0.000 2.532 11 S HA 0.361 4.831 4.470 -0.000 0.000 0.301 11 S C 1.161 175.750 174.600 -0.019 0.000 1.083 11 S CA -0.695 57.514 58.200 0.016 0.000 1.025 11 S CB 1.935 65.127 63.200 -0.014 0.000 1.056 11 S HN -0.015 nan 8.310 nan 0.000 0.494 12 I N 2.432 122.985 120.570 -0.029 0.000 2.118 12 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 12 I C 2.592 178.521 176.117 -0.313 0.000 1.070 12 I CA 1.992 63.182 61.300 -0.183 0.000 1.327 12 I CB -0.679 37.293 38.000 -0.048 0.000 1.034 12 I HN 0.839 nan 8.210 nan 0.000 0.405 13 A N 0.454 123.179 122.820 -0.158 0.000 1.869 13 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 13 A C 2.423 179.917 177.584 -0.150 0.000 1.203 13 A CA 1.936 53.892 52.037 -0.135 0.000 0.638 13 A CB -0.624 18.334 19.000 -0.071 0.000 0.831 13 A HN 0.274 nan 8.150 nan 0.000 0.450 14 R N -0.771 119.664 120.500 -0.108 0.000 2.096 14 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 14 R C 2.354 178.587 176.300 -0.111 0.000 1.127 14 R CA 1.310 57.362 56.100 -0.079 0.000 0.968 14 R CB -1.432 28.850 30.300 -0.029 0.000 0.861 14 R HN 0.581 nan 8.270 nan 0.000 0.440 15 G N 0.915 109.593 108.800 -0.204 0.000 2.408 15 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 15 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 15 G C 1.601 176.272 174.900 -0.381 0.000 1.150 15 G CA 0.321 45.275 45.100 -0.244 0.000 0.776 15 G HN 0.232 nan 8.290 nan 0.000 0.542 16 I N 0.209 120.453 120.570 -0.544 0.000 2.315 16 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 16 I C 2.617 178.658 176.117 -0.126 0.000 1.117 16 I CA 1.148 62.257 61.300 -0.319 0.000 1.404 16 I CB -0.081 37.745 38.000 -0.290 0.000 1.071 16 I HN 0.271 nan 8.210 nan 0.000 0.419 17 E N 1.222 121.355 120.200 -0.110 0.000 2.107 17 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 17 E C 2.295 178.878 176.600 -0.028 0.000 0.982 17 E CA 1.050 57.417 56.400 -0.055 0.000 0.809 17 E CB 0.055 29.727 29.700 -0.047 0.000 0.756 17 E HN 0.463 nan 8.360 nan 0.000 0.459 18 A N 1.238 124.043 122.820 -0.024 0.000 1.898 18 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 18 A C 2.368 179.969 177.584 0.028 0.000 1.181 18 A CA 1.638 53.680 52.037 0.009 0.000 0.620 18 A CB -0.651 18.366 19.000 0.028 0.000 0.819 18 A HN 0.386 nan 8.150 nan 0.000 0.442 19 A N -0.162 122.685 122.820 0.044 0.000 1.933 19 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 19 A C 1.805 179.412 177.584 0.038 0.000 1.175 19 A CA 2.094 54.173 52.037 0.070 0.000 0.628 19 A CB -0.669 18.408 19.000 0.128 0.000 0.814 19 A HN 0.573 nan 8.150 nan 0.000 0.444 20 D N -0.168 120.243 120.400 0.018 0.000 2.117 20 D HA 0.099 4.739 4.640 -0.000 0.000 0.197 20 D C 1.295 177.600 176.300 0.008 0.000 0.987 20 D CA 1.022 55.028 54.000 0.009 0.000 0.829 20 D CB -0.237 40.561 40.800 -0.003 0.000 0.961 20 D HN 0.488 nan 8.370 nan 0.000 0.460 24 K N 1.079 121.482 120.400 0.006 0.000 2.314 24 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 24 K C 1.909 178.510 176.600 0.001 0.000 1.045 24 K CA 0.882 57.171 56.287 0.003 0.000 0.988 24 K CB 0.277 32.779 32.500 0.002 0.000 0.783 24 K HN 0.299 nan 8.250 nan 0.000 0.484 25 A N 1.404 124.225 122.820 0.001 0.000 2.015 25 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 25 A C 0.844 178.426 177.584 -0.003 0.000 1.163 25 A CA 1.405 53.442 52.037 -0.001 0.000 0.646 25 A CB -0.035 18.964 19.000 -0.001 0.000 0.806 25 A HN 0.287 nan 8.150 nan 0.000 0.448 26 A N -2.428 120.391 122.820 -0.002 0.000 2.522 26 A HA 0.523 4.843 4.320 -0.000 0.000 0.291 26 A C -1.401 176.181 177.584 -0.003 0.000 1.039 26 A CA -0.619 51.415 52.037 -0.004 0.000 0.643 26 A CB 0.148 19.145 19.000 -0.006 0.000 1.310 26 A HN -0.069 nan 8.150 nan 0.000 0.436 27 Q N 1.174 120.972 119.800 -0.004 0.000 2.409 27 Q HA 0.388 4.728 4.340 -0.000 0.000 0.240 27 Q C -0.146 175.851 176.000 -0.004 0.000 1.226 27 Q CA 0.357 56.158 55.803 -0.004 0.000 0.895 27 Q CB -0.157 28.578 28.738 -0.004 0.000 1.491 27 Q HN 1.234 nan 8.270 nan 0.000 0.509 28 V N -0.590 119.323 119.914 -0.002 0.000 2.914 28 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 28 V C -0.417 175.678 176.094 0.002 0.000 1.084 28 V CA -1.197 61.102 62.300 -0.001 0.000 0.963 28 V CB 2.683 34.505 31.823 -0.000 0.000 1.025 28 V HN 0.205 nan 8.190 nan 0.000 0.432 29 D N 1.993 122.394 120.400 0.002 0.000 2.163 29 D HA 0.585 5.225 4.640 -0.000 0.000 0.248 29 D C -0.581 175.723 176.300 0.006 0.000 1.035 29 D CA -0.128 53.874 54.000 0.004 0.000 0.872 29 D CB 1.925 42.725 40.800 0.001 0.000 1.183 29 D HN 0.734 nan 8.370 nan 0.000 0.445 30 L N 2.769 123.998 121.223 0.009 0.000 2.319 30 L HA 0.222 4.562 4.340 -0.000 0.000 0.280 30 L C 0.278 177.151 176.870 0.005 0.000 1.099 30 L CA 0.220 55.067 54.840 0.011 0.000 0.828 30 L CB 0.456 42.526 42.059 0.018 0.000 1.150 30 L HN 0.498 nan 8.230 nan 0.000 0.442 31 L N 2.440 123.664 121.223 0.002 0.000 2.200 31 L HA 0.326 4.666 4.340 -0.000 0.000 0.200 31 L C 0.110 176.971 176.870 -0.016 0.000 1.072 31 L CA 0.309 55.146 54.840 -0.005 0.000 0.787 31 L CB 0.047 42.104 42.059 -0.003 0.000 0.957 31 L HN 0.599 nan 8.230 nan 0.000 0.459 32 E N -0.424 119.764 120.200 -0.021 0.000 2.321 32 E HA 0.624 4.973 4.350 -0.000 0.000 0.281 32 E C -1.609 174.954 176.600 -0.061 0.000 0.910 32 E CA -0.274 56.097 56.400 -0.048 0.000 0.770 32 E CB 2.059 31.721 29.700 -0.064 0.000 1.225 32 E HN 0.091 nan 8.360 nan 0.000 0.417 33 A N 4.699 127.469 122.820 -0.084 0.000 2.499 33 A HA 0.709 5.028 4.320 -0.000 0.000 0.280 33 A C -1.267 176.131 177.584 -0.309 0.000 1.135 33 A CA -0.643 51.313 52.037 -0.134 0.000 0.744 33 A CB 0.389 19.439 19.000 0.084 0.000 1.213 33 A HN 0.535 nan 8.150 nan 0.000 0.434 34 K N 1.257 121.193 120.400 -0.772 0.000 2.587 34 K HA 0.675 4.995 4.320 -0.000 0.000 0.276 34 K C -3.493 172.658 176.600 -0.747 0.000 0.956 34 K CA -1.803 54.124 56.287 -0.600 0.000 0.857 34 K CB 1.945 34.298 32.500 -0.244 0.000 1.431 34 K HN 0.212 nan 8.250 nan 0.000 0.420 35 P HA 0.037 nan 4.420 nan 0.000 0.276 35 P C -0.161 177.097 177.300 -0.070 0.000 1.235 35 P CA -0.586 62.490 63.100 -0.039 0.000 0.772 35 P CB 1.101 32.872 31.700 0.118 0.000 0.871 36 V N 2.342 122.228 119.914 -0.047 0.000 3.770 36 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 36 V C 0.628 176.726 176.094 0.006 0.000 1.291 36 V CA -0.708 61.574 62.300 -0.030 0.000 0.948 36 V CB 0.499 32.295 31.823 -0.044 0.000 1.269 36 V HN 0.775 nan 8.190 nan 0.000 0.469 37 C N 1.142 120.449 119.300 0.012 0.000 2.740 37 C HA 0.248 4.708 4.460 -0.000 0.000 0.399 37 C C -1.565 173.444 174.990 0.031 0.000 1.257 37 C CA -0.417 58.616 59.018 0.024 0.000 1.844 37 C CB -1.003 26.756 27.740 0.031 0.000 2.682 37 C HN 0.980 nan 8.230 nan 0.000 0.661 38 P HA 0.219 nan 4.420 nan 0.000 0.263 38 P C 0.374 177.695 177.300 0.035 0.000 1.195 38 P CA 0.963 64.083 63.100 0.033 0.000 0.762 38 P CB 0.446 32.162 31.700 0.027 0.000 0.799 39 G N 3.184 112.009 108.800 0.042 0.000 3.805 39 G HA2 0.070 4.030 3.960 -0.000 0.000 0.290 39 G HA3 0.070 4.030 3.960 -0.000 0.000 0.290 39 G C 0.338 175.283 174.900 0.076 0.000 1.077 39 G CA -0.361 44.770 45.100 0.052 0.000 0.852 39 G HN 0.323 nan 8.290 nan 0.000 0.531 40 K N 0.073 120.515 120.400 0.069 0.000 2.591 40 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 40 K C -0.988 175.694 176.600 0.138 0.000 0.964 40 K CA 0.516 56.855 56.287 0.087 0.000 1.014 40 K CB 0.398 32.929 32.500 0.051 0.000 0.877 40 K HN 0.301 nan 8.250 nan 0.000 0.502 41 Y N 2.733 123.042 120.300 0.014 0.000 2.409 41 Y HA 0.437 4.987 4.550 -0.000 0.000 0.343 41 Y C -0.742 175.166 175.900 0.015 0.000 0.973 41 Y CA -1.227 56.881 58.100 0.013 0.000 1.064 41 Y CB 0.950 39.418 38.460 0.012 0.000 1.207 41 Y HN 0.497 nan 8.280 nan 0.000 0.452 42 I N 3.722 124.120 120.570 -0.287 0.000 2.569 42 I HA 0.835 5.004 4.170 -0.000 0.000 0.296 42 I C -1.780 174.242 176.117 -0.158 0.000 1.028 42 I CA -0.888 60.333 61.300 -0.131 0.000 1.082 42 I CB 2.028 39.963 38.000 -0.109 0.000 1.264 42 I HN 0.283 nan 8.210 nan 0.000 0.429 43 V N 6.502 126.414 119.914 -0.003 0.000 2.531 43 V HA 0.541 4.661 4.120 -0.000 0.000 0.301 43 V C -0.303 175.804 176.094 0.021 0.000 1.034 43 V CA -0.463 61.851 62.300 0.023 0.000 0.865 43 V CB 1.569 33.452 31.823 0.100 0.000 0.995 43 V HN 0.655 nan 8.190 nan 0.000 0.424 44 L N 6.236 127.463 121.223 0.007 0.000 2.362 44 L HA 0.763 5.103 4.340 -0.000 0.000 0.275 44 L C -0.682 176.198 176.870 0.017 0.000 0.998 44 L CA -0.508 54.342 54.840 0.017 0.000 0.820 44 L CB 1.912 43.974 42.059 0.006 0.000 1.270 44 L HN 0.702 nan 8.230 nan 0.000 0.415 45 I N 0.308 120.891 120.570 0.021 0.000 3.074 45 I HA 0.850 5.020 4.170 -0.000 0.000 0.310 45 I C -0.728 175.395 176.117 0.010 0.000 1.153 45 I CA -0.687 60.621 61.300 0.014 0.000 0.993 45 I CB 2.263 40.272 38.000 0.014 0.000 1.237 45 I HN 0.648 nan 8.210 nan 0.000 0.443 46 C N 1.615 120.917 119.300 0.004 0.000 2.888 46 C HA 1.074 5.534 4.460 -0.000 0.000 0.308 46 C C 0.049 175.036 174.990 -0.005 0.000 1.213 46 C CA 0.425 59.443 59.018 -0.000 0.000 1.461 46 C CB 0.762 28.504 27.740 0.003 0.000 1.934 46 C HN 1.551 nan 8.230 nan 0.000 0.474 47 G N 1.485 110.279 108.800 -0.010 0.000 2.435 47 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 47 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 47 G C -1.968 172.922 174.900 -0.016 0.000 1.240 47 G CA -0.438 44.655 45.100 -0.012 0.000 0.872 47 G HN 0.778 nan 8.290 nan 0.000 0.480 48 D N 0.218 120.608 120.400 -0.017 0.000 2.372 48 D HA 0.350 4.990 4.640 -0.000 0.000 0.243 48 D C 2.137 178.423 176.300 -0.024 0.000 1.121 48 D CA -0.033 53.955 54.000 -0.019 0.000 0.898 48 D CB 1.772 42.562 40.800 -0.017 0.000 1.202 48 D HN 0.190 nan 8.370 nan 0.000 0.428 49 V N 2.501 122.398 119.914 -0.028 0.000 2.243 49 V HA -0.391 3.728 4.120 -0.000 0.000 0.258 49 V C 2.261 178.335 176.094 -0.034 0.000 1.073 49 V CA 2.884 65.163 62.300 -0.035 0.000 1.069 49 V CB -1.226 30.578 31.823 -0.032 0.000 0.681 49 V HN 0.743 nan 8.190 nan 0.000 0.457 50 A N -0.288 122.516 122.820 -0.026 0.000 1.930 50 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 50 A C 2.389 179.960 177.584 -0.021 0.000 1.175 50 A CA 2.200 54.223 52.037 -0.023 0.000 0.627 50 A CB -0.809 18.180 19.000 -0.019 0.000 0.815 50 A HN 0.758 nan 8.150 nan 0.000 0.443 51 A N -0.450 122.359 122.820 -0.019 0.000 1.877 51 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 51 A C 2.192 179.765 177.584 -0.018 0.000 1.186 51 A CA 1.775 53.803 52.037 -0.016 0.000 0.620 51 A CB -0.982 18.011 19.000 -0.013 0.000 0.822 51 A HN 0.396 nan 8.150 nan 0.000 0.443 52 V N 0.088 119.988 119.914 -0.023 0.000 2.407 52 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 52 V C 2.733 178.807 176.094 -0.032 0.000 1.055 52 V CA 2.358 64.642 62.300 -0.027 0.000 1.049 52 V CB -0.744 31.056 31.823 -0.038 0.000 0.662 52 V HN 0.750 nan 8.190 nan 0.000 0.455 53 Q N 0.358 120.136 119.800 -0.036 0.000 2.167 53 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 53 Q C 2.243 178.229 176.000 -0.025 0.000 0.970 53 Q CA 2.190 57.971 55.803 -0.036 0.000 0.855 53 Q CB -0.304 28.412 28.738 -0.037 0.000 0.911 53 Q HN 0.625 nan 8.270 nan 0.000 0.438 54 S N -0.626 115.063 115.700 -0.019 0.000 2.371 54 S HA -0.101 4.368 4.470 -0.000 0.000 0.224 54 S C 1.938 176.533 174.600 -0.010 0.000 1.029 54 S CA 0.888 59.080 58.200 -0.014 0.000 0.978 54 S CB -0.553 62.640 63.200 -0.011 0.000 0.833 54 S HN 0.470 nan 8.310 nan 0.000 0.466 55 S N 1.129 116.824 115.700 -0.009 0.000 2.359 55 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 55 S C 1.947 176.547 174.600 -0.000 0.000 1.035 55 S CA 1.423 59.621 58.200 -0.003 0.000 1.018 55 S CB -0.454 62.745 63.200 -0.001 0.000 0.876 55 S HN 0.304 nan 8.310 nan 0.000 0.448 56 V N 1.264 121.175 119.914 -0.005 0.000 2.295 56 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 56 V C 2.629 178.722 176.094 -0.002 0.000 1.049 56 V CA 2.304 64.603 62.300 -0.002 0.000 1.024 56 V CB -1.399 30.416 31.823 -0.012 0.000 0.648 56 V HN 0.547 nan 8.190 nan 0.000 0.447 57 T N 0.425 114.973 114.554 -0.009 0.000 2.720 57 T HA -0.192 4.157 4.350 -0.000 0.000 0.268 57 T C 2.071 176.767 174.700 -0.008 0.000 1.037 57 T CA 1.633 63.727 62.100 -0.010 0.000 1.144 57 T CB -0.460 68.401 68.868 -0.013 0.000 0.864 57 T HN 0.582 nan 8.240 nan 0.000 0.444 58 A N 1.423 124.240 122.820 -0.005 0.000 1.883 58 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 58 A C 2.639 180.223 177.584 0.000 0.000 1.186 58 A CA 1.997 54.033 52.037 -0.003 0.000 0.624 58 A CB -1.400 17.599 19.000 -0.001 0.000 0.822 58 A HN 0.521 nan 8.150 nan 0.000 0.444 59 G N -0.549 108.255 108.800 0.007 0.000 2.402 59 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.216 59 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.216 59 G C 1.656 176.560 174.900 0.008 0.000 1.162 59 G CA 1.027 46.135 45.100 0.014 0.000 0.777 59 G HN 0.575 nan 8.290 nan 0.000 0.539 60 K N 0.164 120.565 120.400 0.003 0.000 2.103 60 K HA -0.033 4.286 4.320 -0.000 0.000 0.207 60 K C 1.432 178.019 176.600 -0.022 0.000 1.048 60 K CA 0.881 57.163 56.287 -0.008 0.000 0.930 60 K CB -0.324 32.170 32.500 -0.010 0.000 0.716 60 K HN 0.259 nan 8.250 nan 0.000 0.444 64 A N 0.334 123.130 122.820 -0.039 0.000 5.195 64 A HA -0.404 3.916 4.320 -0.000 0.000 0.339 64 A C 1.241 178.740 177.584 -0.140 0.000 1.740 64 A CA 2.008 53.975 52.037 -0.116 0.000 0.704 64 A CB -1.939 17.009 19.000 -0.087 0.000 1.441 64 A HN 1.071 nan 8.150 nan 0.000 0.397 65 H N 0.891 119.967 119.070 0.009 0.000 2.555 65 H HA 0.122 4.678 4.556 -0.000 0.000 0.269 65 H C 2.140 177.476 175.328 0.013 0.000 0.988 65 H CA 1.377 57.431 56.048 0.010 0.000 1.178 65 H CB -0.158 29.608 29.762 0.007 0.000 1.373 65 H HN 0.815 nan 8.280 nan 0.000 0.588 66 S N 0.123 115.887 115.700 0.106 0.000 2.597 66 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 66 S C 0.647 175.281 174.600 0.056 0.000 0.955 66 S CA -0.447 57.797 58.200 0.073 0.000 0.933 66 S CB -0.420 62.814 63.200 0.056 0.000 0.788 66 S HN -0.095 nan 8.310 nan 0.000 0.488 67 V N 2.563 122.504 119.914 0.044 0.000 2.555 67 V HA 0.230 4.350 4.120 -0.000 0.000 0.286 67 V C 1.105 177.226 176.094 0.045 0.000 1.044 67 V CA -0.044 62.279 62.300 0.039 0.000 1.026 67 V CB 0.849 32.684 31.823 0.020 0.000 0.981 67 V HN 0.497 nan 8.190 nan 0.000 0.480 68 L N 2.065 123.317 121.223 0.048 0.000 2.388 68 L HA 0.423 4.763 4.340 -0.000 0.000 0.209 68 L C 0.303 177.198 176.870 0.043 0.000 1.061 68 L CA 0.587 55.453 54.840 0.044 0.000 0.834 68 L CB 0.366 42.451 42.059 0.044 0.000 1.029 68 L HN 0.666 nan 8.230 nan 0.000 0.473 69 D N -0.445 119.985 120.400 0.050 0.000 2.769 69 D HA 0.219 4.859 4.640 -0.000 0.000 0.219 69 D C -1.933 174.414 176.300 0.078 0.000 1.245 69 D CA -0.506 53.530 54.000 0.060 0.000 0.801 69 D CB 1.877 42.708 40.800 0.051 0.000 1.598 69 D HN 0.095 nan 8.370 nan 0.000 0.485 70 D N 1.411 121.870 120.400 0.098 0.000 2.738 70 D HA 0.573 5.213 4.640 -0.000 0.000 0.237 70 D C -1.146 175.272 176.300 0.195 0.000 1.123 70 D CA -0.594 53.474 54.000 0.113 0.000 0.856 70 D CB 2.042 42.880 40.800 0.064 0.000 1.552 70 D HN 0.234 nan 8.370 nan 0.000 0.480 71 F N 0.719 120.675 119.950 0.009 0.000 2.641 71 F HA 0.612 5.139 4.527 -0.000 0.000 0.308 71 F C -2.179 173.625 175.800 0.007 0.000 1.105 71 F CA -0.724 57.281 58.000 0.009 0.000 0.964 71 F CB 1.681 40.687 39.000 0.010 0.000 1.294 71 F HN 0.382 nan 8.300 nan 0.000 0.442 72 I N 6.365 126.300 120.570 -1.058 0.000 2.534 72 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 72 I C -1.746 173.746 176.117 -1.043 0.000 1.077 72 I CA -0.804 60.021 61.300 -0.792 0.000 1.051 72 I CB 2.086 39.870 38.000 -0.360 0.000 1.234 72 I HN 0.493 nan 8.210 nan 0.000 0.425 73 L N 8.906 129.770 121.223 -0.599 0.000 2.353 73 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 73 L C -2.511 174.292 176.870 -0.112 0.000 1.003 73 L CA -1.702 52.978 54.840 -0.266 0.000 0.862 73 L CB 1.847 43.942 42.059 0.060 0.000 1.221 73 L HN 0.279 nan 8.230 nan 0.000 0.430 74 P HA 0.161 nan 4.420 nan 0.000 0.275 74 P C -0.572 176.718 177.300 -0.017 0.000 1.228 74 P CA -0.013 63.054 63.100 -0.054 0.000 0.786 74 P CB 0.535 32.202 31.700 -0.054 0.000 0.927 75 N N -1.725 116.968 118.700 -0.012 0.000 2.738 75 N HA -0.134 4.605 4.740 -0.000 0.000 0.249 75 N C -0.044 175.479 175.510 0.021 0.000 1.047 75 N CA 0.433 53.482 53.050 -0.000 0.000 0.707 75 N CB -2.193 36.296 38.487 0.003 0.000 0.937 75 N HN 0.334 nan 8.380 nan 0.000 0.545 76 V N 1.191 121.119 119.914 0.024 0.000 2.715 76 V HA 0.029 4.149 4.120 -0.000 0.000 0.299 76 V C 1.090 177.223 176.094 0.065 0.000 1.054 76 V CA -0.429 61.906 62.300 0.059 0.000 1.077 76 V CB 0.945 32.802 31.823 0.057 0.000 0.972 76 V HN 0.432 nan 8.190 nan 0.000 0.484 77 H N 8.647 127.727 119.070 0.017 0.000 2.886 77 H HA 0.177 4.733 4.556 -0.000 0.000 0.329 77 H C -1.618 173.715 175.328 0.009 0.000 1.044 77 H CA -1.129 54.927 56.048 0.012 0.000 1.456 77 H CB 1.761 31.531 29.762 0.014 0.000 1.464 77 H HN 0.538 nan 8.280 nan 0.000 0.573 78 P HA -0.188 nan 4.420 nan 0.000 0.218 78 P C 1.086 178.422 177.300 0.061 0.000 1.146 78 P CA 1.329 64.383 63.100 -0.077 0.000 0.820 78 P CB 0.265 31.872 31.700 -0.156 0.000 0.778 79 Q N -0.805 119.143 119.800 0.248 0.000 2.187 79 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 79 Q C 2.200 178.271 176.000 0.119 0.000 0.957 79 Q CA 0.825 56.746 55.803 0.197 0.000 0.857 79 Q CB -0.384 28.496 28.738 0.238 0.000 0.929 79 Q HN 0.116 nan 8.270 nan 0.000 0.453 80 V N 1.326 121.322 119.914 0.135 0.000 2.332 80 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 80 V C 2.174 178.296 176.094 0.045 0.000 1.055 80 V CA 1.651 63.994 62.300 0.072 0.000 1.038 80 V CB -0.547 31.325 31.823 0.083 0.000 0.651 80 V HN 0.327 nan 8.190 nan 0.000 0.450 81 L N 0.363 121.614 121.223 0.047 0.000 2.005 81 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 81 L C 2.859 179.738 176.870 0.015 0.000 1.072 81 L CA 2.102 56.956 54.840 0.025 0.000 0.744 81 L CB -1.390 40.680 42.059 0.018 0.000 0.895 81 L HN 0.547 nan 8.230 nan 0.000 0.433 82 T N -1.932 112.634 114.554 0.020 0.000 2.788 82 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 82 T C 1.969 176.673 174.700 0.007 0.000 1.044 82 T CA 1.019 63.127 62.100 0.013 0.000 1.139 82 T CB -0.507 68.371 68.868 0.018 0.000 0.867 82 T HN 0.320 nan 8.240 nan 0.000 0.454 83 A N 1.684 124.510 122.820 0.010 0.000 1.877 83 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 83 A C 2.411 179.980 177.584 -0.025 0.000 1.186 83 A CA 1.476 53.510 52.037 -0.005 0.000 0.620 83 A CB -0.939 18.059 19.000 -0.004 0.000 0.822 83 A HN 0.557 nan 8.150 nan 0.000 0.443 84 I N 0.827 121.383 120.570 -0.023 0.000 2.127 84 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 84 I C 2.237 178.333 176.117 -0.035 0.000 1.075 84 I CA 1.716 62.994 61.300 -0.037 0.000 1.334 84 I CB -0.222 37.764 38.000 -0.024 0.000 1.040 84 I HN 0.456 nan 8.210 nan 0.000 0.405 85 S N 1.509 117.196 115.700 -0.021 0.000 2.954 85 S HA 0.316 4.786 4.470 -0.000 0.000 0.234 85 S C 1.061 175.650 174.600 -0.018 0.000 0.978 85 S CA 0.042 58.231 58.200 -0.018 0.000 1.045 85 S CB -0.684 62.511 63.200 -0.009 0.000 0.807 85 S HN 0.488 nan 8.310 nan 0.000 0.508 86 A N -0.535 122.270 122.820 -0.025 0.000 2.364 86 A HA 0.002 4.322 4.320 -0.000 0.000 0.288 86 A C 1.080 178.657 177.584 -0.011 0.000 1.433 86 A CA 0.818 52.842 52.037 -0.022 0.000 0.757 86 A CB -1.866 17.119 19.000 -0.025 0.000 1.098 86 A HN 1.877 nan 8.150 nan 0.000 0.380 87 A N -0.496 122.320 122.820 -0.006 0.000 2.716 87 A HA 0.504 4.824 4.320 -0.000 0.000 0.252 87 A C 0.676 178.262 177.584 0.004 0.000 1.144 87 A CA 0.944 52.980 52.037 -0.001 0.000 0.995 87 A CB -0.387 18.612 19.000 -0.001 0.000 1.252 87 A HN 1.599 nan 8.150 nan 0.000 0.593 88 T N 2.184 116.741 114.554 0.006 0.000 2.888 88 T HA 0.440 4.789 4.350 -0.000 0.000 0.301 88 T C -1.756 172.950 174.700 0.011 0.000 1.001 88 T CA -0.854 61.252 62.100 0.011 0.000 1.147 88 T CB 0.391 69.267 68.868 0.014 0.000 0.931 88 T HN 0.314 nan 8.240 nan 0.000 0.541 89 P HA 0.146 nan 4.420 nan 0.000 0.271 89 P C -0.119 177.188 177.300 0.012 0.000 1.233 89 P CA -0.848 62.258 63.100 0.011 0.000 0.789 89 P CB 0.466 32.173 31.700 0.011 0.000 0.951 90 L N 1.673 122.903 121.223 0.011 0.000 2.584 90 L HA 0.061 4.400 4.340 -0.000 0.000 0.272 90 L C 1.035 177.912 176.870 0.012 0.000 1.195 90 L CA 1.250 56.097 54.840 0.012 0.000 0.920 90 L CB -1.207 40.859 42.059 0.011 0.000 1.173 90 L HN 0.577 nan 8.230 nan 0.000 0.489 91 T N 1.638 116.200 114.554 0.014 0.000 2.807 91 T HA 0.436 4.786 4.350 -0.000 0.000 0.279 91 T C 0.013 174.720 174.700 0.012 0.000 0.993 91 T CA -0.838 61.269 62.100 0.013 0.000 0.970 91 T CB 1.785 70.662 68.868 0.015 0.000 0.950 91 T HN 0.441 nan 8.240 nan 0.000 0.441 92 L N 4.581 125.810 121.223 0.009 0.000 2.638 92 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 92 L C 0.121 176.995 176.870 0.006 0.000 1.147 92 L CA -0.692 54.152 54.840 0.006 0.000 0.941 92 L CB -0.193 41.868 42.059 0.004 0.000 1.251 92 L HN 0.787 nan 8.230 nan 0.000 0.479 93 I N 4.249 124.824 120.570 0.008 0.000 2.416 93 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 93 I C 0.176 176.294 176.117 0.003 0.000 1.051 93 I CA 0.223 61.528 61.300 0.008 0.000 1.375 93 I CB 0.786 38.794 38.000 0.014 0.000 1.407 93 I HN 0.619 nan 8.210 nan 0.000 0.516 94 K N 5.408 125.809 120.400 0.001 0.000 3.946 94 K HA 0.615 4.935 4.320 -0.000 0.000 0.173 94 K C 0.453 177.051 176.600 -0.002 0.000 1.146 94 K CA -0.221 56.065 56.287 -0.002 0.000 1.694 94 K CB -0.400 32.099 32.500 -0.003 0.000 2.333 94 K HN 0.702 nan 8.250 nan 0.000 0.498 95 A N 1.577 124.396 122.820 -0.003 0.000 2.388 95 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 95 A C -0.765 176.819 177.584 -0.000 0.000 1.095 95 A CA -0.165 51.871 52.037 -0.003 0.000 0.791 95 A CB 0.129 19.126 19.000 -0.004 0.000 1.029 95 A HN 0.355 nan 8.150 nan 0.000 0.489 96 L N 2.441 123.664 121.223 -0.001 0.000 2.319 96 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 96 L C 0.324 177.192 176.870 -0.003 0.000 1.005 96 L CA 0.187 55.028 54.840 0.002 0.000 0.828 96 L CB 1.458 43.519 42.059 0.004 0.000 1.227 96 L HN 0.729 nan 8.230 nan 0.000 0.415 97 G N 5.736 114.536 108.800 -0.000 0.000 2.388 97 G HA2 0.704 4.664 3.960 -0.000 0.000 0.330 97 G HA3 0.704 4.664 3.960 -0.000 0.000 0.330 97 G C -1.097 173.806 174.900 0.005 0.000 1.142 97 G CA -0.469 44.629 45.100 -0.004 0.000 0.908 97 G HN 0.576 nan 8.290 nan 0.000 0.473 98 I N 1.510 122.075 120.570 -0.008 0.000 2.534 98 I HA 0.379 4.548 4.170 -0.000 0.000 0.288 98 I C -0.737 175.376 176.117 -0.005 0.000 1.077 98 I CA -0.582 60.718 61.300 -0.000 0.000 1.051 98 I CB 2.370 40.327 38.000 -0.071 0.000 1.234 98 I HN 0.211 nan 8.210 nan 0.000 0.425 99 I N 5.116 125.706 120.570 0.033 0.000 2.474 99 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 99 I C -0.375 175.769 176.117 0.045 0.000 1.005 99 I CA -0.448 60.861 61.300 0.014 0.000 1.113 99 I CB 2.058 40.063 38.000 0.009 0.000 1.289 99 I HN 0.605 nan 8.210 nan 0.000 0.436 100 E N 5.105 125.295 120.200 -0.016 0.000 2.241 100 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 100 E C -1.307 175.212 176.600 -0.134 0.000 0.882 100 E CA -0.474 55.910 56.400 -0.027 0.000 0.769 100 E CB 1.913 31.562 29.700 -0.085 0.000 1.185 100 E HN 0.729 nan 8.360 nan 0.000 0.415 101 T N 0.293 114.771 114.554 -0.126 0.000 2.916 101 T HA 0.384 4.734 4.350 -0.000 0.000 0.292 101 T C 0.363 174.954 174.700 -0.181 0.000 1.064 101 T CA -0.664 61.339 62.100 -0.163 0.000 1.011 101 T CB 0.655 69.490 68.868 -0.055 0.000 1.152 101 T HN 0.302 nan 8.240 nan 0.000 0.510 102 F N 1.389 121.335 119.950 -0.007 0.000 2.558 102 F HA 0.258 4.785 4.527 -0.000 0.000 0.298 102 F C 1.667 177.454 175.800 -0.022 0.000 1.119 102 F CA 0.303 58.297 58.000 -0.009 0.000 1.451 102 F CB 0.054 39.048 39.000 -0.010 0.000 1.091 102 F HN 0.788 nan 8.300 nan 0.000 0.563 103 S N -1.210 114.555 115.700 0.109 0.000 2.569 103 S HA 0.449 4.918 4.470 -0.000 0.000 0.280 103 S C 0.656 175.233 174.600 -0.039 0.000 1.111 103 S CA -0.730 57.486 58.200 0.028 0.000 0.887 103 S CB 1.185 64.385 63.200 -0.000 0.000 1.095 103 S HN 0.076 nan 8.310 nan 0.000 0.476 104 I N 1.813 122.349 120.570 -0.056 0.000 2.315 104 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 104 I C 2.816 178.841 176.117 -0.154 0.000 1.117 104 I CA 1.456 62.708 61.300 -0.080 0.000 1.404 104 I CB -0.676 37.292 38.000 -0.054 0.000 1.071 104 I HN 0.874 nan 8.210 nan 0.000 0.419 105 A N 1.066 123.732 122.820 -0.256 0.000 1.858 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 105 A C 2.537 179.807 177.584 -0.524 0.000 1.190 105 A CA 2.385 54.046 52.037 -0.628 0.000 0.617 105 A CB -1.022 17.480 19.000 -0.830 0.000 0.827 105 A HN 0.503 nan 8.150 nan 0.000 0.443 106 S N -0.183 115.335 115.700 -0.302 0.000 2.383 106 S HA -0.180 4.289 4.470 -0.000 0.000 0.229 106 S C 1.859 176.388 174.600 -0.119 0.000 1.030 106 S CA 1.516 59.610 58.200 -0.176 0.000 1.002 106 S CB -0.733 62.417 63.200 -0.083 0.000 0.829 106 S HN 0.403 nan 8.310 nan 0.000 0.467 107 L N 1.417 122.577 121.223 -0.105 0.000 2.017 107 L HA 0.060 4.399 4.340 -0.000 0.000 0.208 107 L C 2.337 179.174 176.870 -0.055 0.000 1.073 107 L CA 1.547 56.347 54.840 -0.067 0.000 0.745 107 L CB -0.499 41.523 42.059 -0.061 0.000 0.894 107 L HN 0.306 nan 8.230 nan 0.000 0.432 108 I N -1.740 118.789 120.570 -0.068 0.000 2.163 108 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 108 I C 2.351 178.488 176.117 0.034 0.000 1.085 108 I CA 1.344 62.647 61.300 0.004 0.000 1.347 108 I CB -0.390 37.655 38.000 0.075 0.000 1.044 108 I HN 0.066 nan 8.210 nan 0.000 0.408 109 V N 0.901 120.815 119.914 -0.000 0.000 2.287 109 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 109 V C 2.652 178.760 176.094 0.024 0.000 1.053 109 V CA 2.191 64.519 62.300 0.047 0.000 1.027 109 V CB -1.030 30.802 31.823 0.015 0.000 0.646 109 V HN 0.535 nan 8.190 nan 0.000 0.447 110 A N -0.290 122.527 122.820 -0.005 0.000 1.873 110 A HA -0.071 4.248 4.320 -0.000 0.000 0.215 110 A C 2.434 180.015 177.584 -0.005 0.000 1.186 110 A CA 1.996 54.030 52.037 -0.005 0.000 0.616 110 A CB -0.848 18.143 19.000 -0.014 0.000 0.823 110 A HN 0.575 nan 8.150 nan 0.000 0.442 111 A N 0.010 122.827 122.820 -0.004 0.000 1.908 111 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 111 A C 1.845 179.421 177.584 -0.012 0.000 1.181 111 A CA 2.316 54.348 52.037 -0.008 0.000 0.627 111 A CB -0.774 18.224 19.000 -0.005 0.000 0.818 111 A HN 0.593 nan 8.150 nan 0.000 0.445 112 D N -1.438 118.973 120.400 0.018 0.000 2.117 112 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 112 D C 1.928 178.233 176.300 0.009 0.000 0.982 112 D CA 1.889 55.912 54.000 0.038 0.000 0.828 112 D CB -0.127 40.724 40.800 0.085 0.000 0.967 112 D HN 0.335 nan 8.370 nan 0.000 0.464 113 T N -0.324 114.238 114.554 0.012 0.000 2.746 113 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 113 T C 1.929 176.612 174.700 -0.029 0.000 1.039 113 T CA 1.375 63.476 62.100 0.002 0.000 1.142 113 T CB -0.539 68.336 68.868 0.012 0.000 0.866 113 T HN 0.282 nan 8.240 nan 0.000 0.444 114 A N 1.692 124.489 122.820 -0.039 0.000 1.865 114 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 114 A C 2.663 180.180 177.584 -0.112 0.000 1.191 114 A CA 2.018 54.022 52.037 -0.056 0.000 0.623 114 A CB -1.262 17.712 19.000 -0.043 0.000 0.826 114 A HN 0.513 nan 8.150 nan 0.000 0.444 115 A N -0.709 121.999 122.820 -0.187 0.000 2.019 115 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 115 A C 2.054 179.357 177.584 -0.469 0.000 1.164 115 A CA 1.861 53.648 52.037 -0.417 0.000 0.644 115 A CB -0.388 18.218 19.000 -0.657 0.000 0.805 115 A HN 0.562 nan 8.150 nan 0.000 0.449 116 K N -0.233 120.032 120.400 -0.225 0.000 2.366 116 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 116 K C 0.387 176.972 176.600 -0.024 0.000 1.044 116 K CA 0.976 57.232 56.287 -0.051 0.000 0.973 116 K CB -0.007 32.517 32.500 0.040 0.000 0.767 116 K HN 0.604 nan 8.250 nan 0.000 0.475 117 T N -1.041 113.484 114.554 -0.048 0.000 2.743 117 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 117 T C 0.673 175.358 174.700 -0.026 0.000 0.972 117 T CA -0.259 61.828 62.100 -0.023 0.000 0.967 117 T CB 1.261 70.118 68.868 -0.017 0.000 0.926 117 T HN 0.365 nan 8.240 nan 0.000 0.459 118 G N 4.035 112.830 108.800 -0.008 0.000 2.598 118 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.269 118 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.269 118 G C -0.629 174.266 174.900 -0.008 0.000 1.289 118 G CA 0.030 45.127 45.100 -0.005 0.000 0.926 118 G HN 1.028 nan 8.290 nan 0.000 0.567 119 Q N 0.155 119.952 119.800 -0.005 0.000 2.563 119 Q HA 0.574 4.914 4.340 -0.000 0.000 0.232 119 Q C 0.258 176.253 176.000 -0.008 0.000 1.106 119 Q CA -0.159 55.644 55.803 -0.001 0.000 0.913 119 Q CB 1.305 30.046 28.738 0.005 0.000 1.175 119 Q HN 1.375 nan 8.270 nan 0.000 0.540 120 V N -2.838 117.063 119.914 -0.021 0.000 3.074 120 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 120 V C -0.887 175.196 176.094 -0.019 0.000 1.117 120 V CA -0.998 61.289 62.300 -0.022 0.000 1.014 120 V CB 2.822 34.624 31.823 -0.035 0.000 1.057 120 V HN 0.373 nan 8.190 nan 0.000 0.438 121 D N 1.993 122.388 120.400 -0.009 0.000 2.502 121 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 121 D C -0.469 175.830 176.300 -0.002 0.000 1.092 121 D CA -0.232 53.769 54.000 0.001 0.000 0.839 121 D CB 2.455 43.264 40.800 0.014 0.000 1.264 121 D HN 0.546 nan 8.370 nan 0.000 0.511 122 L N 1.684 122.904 121.223 -0.005 0.000 2.456 122 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 122 L C 1.476 178.354 176.870 0.013 0.000 1.189 122 L CA -0.304 54.536 54.840 0.001 0.000 0.846 122 L CB 0.864 42.921 42.059 -0.002 0.000 1.111 122 L HN 0.240 nan 8.230 nan 0.000 0.475 123 V N 1.177 121.103 119.914 0.020 0.000 2.627 123 V HA 0.060 4.180 4.120 -0.000 0.000 0.239 123 V C 0.442 176.549 176.094 0.022 0.000 1.077 123 V CA 0.818 63.134 62.300 0.026 0.000 1.103 123 V CB 0.072 31.917 31.823 0.037 0.000 0.802 123 V HN 0.997 nan 8.190 nan 0.000 0.482 124 E N -0.620 119.594 120.200 0.023 0.000 2.412 124 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 124 E C -1.712 174.848 176.600 -0.066 0.000 0.984 124 E CA -0.760 55.631 56.400 -0.015 0.000 0.788 124 E CB 2.244 31.941 29.700 -0.006 0.000 1.277 124 E HN 0.185 nan 8.360 nan 0.000 0.455 125 I N 1.271 121.761 120.570 -0.134 0.000 2.465 125 I HA 0.443 4.612 4.170 -0.000 0.000 0.291 125 I C -0.520 175.390 176.117 -0.345 0.000 1.014 125 I CA -1.056 60.113 61.300 -0.218 0.000 1.093 125 I CB 1.818 39.743 38.000 -0.126 0.000 1.267 125 I HN 0.355 nan 8.210 nan 0.000 0.431 126 R N 6.092 126.232 120.500 -0.601 0.000 2.358 126 R HA 0.463 4.803 4.340 -0.000 0.000 0.309 126 R C -1.050 175.023 176.300 -0.379 0.000 1.026 126 R CA -0.991 54.767 56.100 -0.570 0.000 0.909 126 R CB 1.653 31.396 30.300 -0.927 0.000 1.153 126 R HN 0.432 nan 8.270 nan 0.000 0.515 127 I N 1.683 122.120 120.570 -0.221 0.000 2.474 127 I HA 0.405 4.574 4.170 -0.000 0.000 0.287 127 I C 1.053 177.103 176.117 -0.112 0.000 1.048 127 I CA 1.149 62.364 61.300 -0.141 0.000 1.383 127 I CB 1.239 39.173 38.000 -0.109 0.000 1.412 127 I HN 0.840 nan 8.210 nan 0.000 0.531 131 I N -2.348 118.244 120.570 0.036 0.000 2.412 131 I HA 0.877 5.047 4.170 -0.000 0.000 0.300 131 I C 2.015 178.162 176.117 0.050 0.000 0.466 131 I CA 0.081 61.403 61.300 0.037 0.000 3.225 131 I CB 0.038 38.057 38.000 0.033 0.000 1.540 131 I HN 1.057 nan 8.210 nan 0.000 0.543 132 G N 0.224 109.059 108.800 0.059 0.000 2.562 132 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.241 132 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.241 132 G C 1.688 176.651 174.900 0.104 0.000 1.120 132 G CA 1.471 46.624 45.100 0.088 0.000 0.673 132 G HN 2.285 nan 8.290 nan 0.000 0.519 133 G N -0.644 108.202 108.800 0.076 0.000 2.175 133 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 133 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 133 G C 0.275 175.218 174.900 0.072 0.000 0.982 133 G CA 1.251 46.394 45.100 0.071 0.000 0.641 133 G HN 1.063 nan 8.290 nan 0.000 0.527 134 K N 1.281 121.724 120.400 0.072 0.000 2.412 134 K HA 0.490 4.810 4.320 -0.000 0.000 0.281 134 K C 0.101 176.724 176.600 0.038 0.000 1.027 134 K CA 0.419 56.724 56.287 0.030 0.000 0.989 134 K CB 0.759 33.260 32.500 0.001 0.000 0.935 134 K HN 0.216 nan 8.250 nan 0.000 0.475 135 S N 2.170 117.880 115.700 0.015 0.000 2.600 135 S HA 0.730 5.199 4.470 -0.000 0.000 0.300 135 S C -0.918 173.730 174.600 0.080 0.000 1.087 135 S CA -0.920 57.268 58.200 -0.020 0.000 0.965 135 S CB 0.810 63.969 63.200 -0.068 0.000 1.089 135 S HN 0.544 nan 8.310 nan 0.000 0.496 136 F N -0.930 118.984 119.950 -0.059 0.000 2.654 136 F HA 0.850 5.376 4.527 -0.000 0.000 0.308 136 F C -1.339 174.435 175.800 -0.043 0.000 1.108 136 F CA -1.179 56.785 58.000 -0.060 0.000 0.957 136 F CB 0.941 39.903 39.000 -0.063 0.000 1.309 136 F HN 0.438 nan 8.300 nan 0.000 0.446 137 V N 1.994 122.030 119.914 0.203 0.000 2.604 137 V HA 0.815 4.934 4.120 -0.000 0.000 0.305 137 V C -0.776 175.433 176.094 0.191 0.000 1.043 137 V CA 0.134 62.503 62.300 0.114 0.000 0.888 137 V CB 2.134 33.975 31.823 0.030 0.000 0.995 137 V HN 1.217 nan 8.190 nan 0.000 0.429 138 T N 6.250 120.900 114.554 0.160 0.000 2.885 138 T HA 0.843 5.192 4.350 -0.000 0.000 0.285 138 T C -0.934 173.799 174.700 0.055 0.000 1.019 138 T CA -0.756 61.413 62.100 0.115 0.000 1.010 138 T CB 1.656 70.607 68.868 0.137 0.000 1.022 138 T HN 1.013 nan 8.240 nan 0.000 0.466 139 L N -0.419 120.824 121.223 0.033 0.000 2.469 139 L HA 0.922 5.262 4.340 -0.000 0.000 0.256 139 L C -0.439 176.437 176.870 0.010 0.000 1.006 139 L CA -1.021 53.827 54.840 0.014 0.000 0.832 139 L CB 0.687 42.744 42.059 -0.002 0.000 1.421 139 L HN 1.036 nan 8.230 nan 0.000 0.410 140 T N -2.137 112.420 114.554 0.005 0.000 2.887 140 T HA 1.021 5.370 4.350 -0.000 0.000 0.292 140 T C 0.006 174.705 174.700 -0.001 0.000 1.087 140 T CA -0.226 61.876 62.100 0.003 0.000 1.009 140 T CB 2.389 71.261 68.868 0.007 0.000 1.203 140 T HN 1.775 nan 8.240 nan 0.000 0.518 141 G N 0.472 109.271 108.800 -0.001 0.000 2.317 141 G HA2 0.443 4.403 3.960 -0.000 0.000 0.293 141 G HA3 0.443 4.403 3.960 -0.000 0.000 0.293 141 G C -1.663 173.236 174.900 -0.003 0.000 1.287 141 G CA -0.242 44.856 45.100 -0.002 0.000 0.850 141 G HN 1.124 nan 8.290 nan 0.000 0.515 142 D N -0.954 119.445 120.400 -0.003 0.000 2.363 142 D HA 0.332 4.972 4.640 -0.000 0.000 0.240 142 D C 1.654 177.952 176.300 -0.004 0.000 1.236 142 D CA 0.122 54.120 54.000 -0.003 0.000 0.927 142 D CB 0.940 41.739 40.800 -0.003 0.000 1.150 142 D HN 0.369 nan 8.370 nan 0.000 0.458 143 V N 0.772 120.683 119.914 -0.005 0.000 2.343 143 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 143 V C 2.475 178.565 176.094 -0.005 0.000 1.051 143 V CA 2.165 64.462 62.300 -0.005 0.000 1.036 143 V CB -1.341 30.478 31.823 -0.005 0.000 0.654 143 V HN 0.781 nan 8.190 nan 0.000 0.451 144 A N -0.004 122.813 122.820 -0.005 0.000 1.902 144 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 144 A C 2.499 180.080 177.584 -0.005 0.000 1.181 144 A CA 2.197 54.232 52.037 -0.004 0.000 0.623 144 A CB -0.754 18.244 19.000 -0.003 0.000 0.818 144 A HN 0.500 nan 8.150 nan 0.000 0.443 145 S N -0.388 115.309 115.700 -0.005 0.000 2.359 145 S HA -0.148 4.321 4.470 -0.000 0.000 0.224 145 S C 1.899 176.493 174.600 -0.010 0.000 1.035 145 S CA 1.537 59.733 58.200 -0.007 0.000 1.018 145 S CB -0.528 62.668 63.200 -0.006 0.000 0.876 145 S HN 0.340 nan 8.310 nan 0.000 0.448 146 V N 2.113 122.021 119.914 -0.009 0.000 2.358 146 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 146 V C 2.555 178.643 176.094 -0.010 0.000 1.047 146 V CA 1.469 63.763 62.300 -0.010 0.000 1.035 146 V CB -0.572 31.246 31.823 -0.008 0.000 0.658 146 V HN 0.391 nan 8.190 nan 0.000 0.452 147 E N 0.787 120.982 120.200 -0.009 0.000 2.118 147 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 147 E C 2.437 179.032 176.600 -0.008 0.000 0.992 147 E CA 1.892 58.287 56.400 -0.008 0.000 0.804 147 E CB -0.268 29.428 29.700 -0.007 0.000 0.741 147 E HN 0.764 nan 8.360 nan 0.000 0.458 148 S N -0.695 115.000 115.700 -0.008 0.000 2.503 148 S HA 0.080 4.550 4.470 -0.000 0.000 0.217 148 S C 2.047 176.641 174.600 -0.010 0.000 0.999 148 S CA 0.647 58.843 58.200 -0.007 0.000 0.914 148 S CB 0.450 63.646 63.200 -0.005 0.000 0.782 148 S HN 0.020 nan 8.310 nan 0.000 0.520 149 S N 1.330 117.022 115.700 -0.013 0.000 2.395 149 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 149 S C 1.942 176.532 174.600 -0.017 0.000 1.027 149 S CA 1.119 59.307 58.200 -0.019 0.000 0.965 149 S CB -0.475 62.710 63.200 -0.026 0.000 0.812 149 S HN 0.666 nan 8.310 nan 0.000 0.482 150 V N 0.819 120.725 119.914 -0.014 0.000 2.719 150 V HA 0.224 4.344 4.120 -0.000 0.000 0.252 150 V C 2.264 178.352 176.094 -0.010 0.000 1.065 150 V CA 1.587 63.880 62.300 -0.012 0.000 1.086 150 V CB -1.120 30.696 31.823 -0.011 0.000 0.700 150 V HN 0.437 nan 8.190 nan 0.000 0.467 151 A N 0.667 123.483 122.820 -0.008 0.000 1.902 151 A HA 0.101 4.420 4.320 -0.000 0.000 0.217 151 A C 2.497 180.079 177.584 -0.003 0.000 1.181 151 A CA 2.250 54.284 52.037 -0.005 0.000 0.623 151 A CB -1.038 17.959 19.000 -0.004 0.000 0.818 151 A HN 0.990 nan 8.150 nan 0.000 0.443 152 A N -0.503 122.314 122.820 -0.004 0.000 1.872 152 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 152 A C 2.414 179.997 177.584 -0.002 0.000 1.187 152 A CA 1.658 53.694 52.037 -0.002 0.000 0.614 152 A CB -1.452 17.546 19.000 -0.003 0.000 0.826 152 A HN 0.812 nan 8.150 nan 0.000 0.442 153 G N -0.886 107.910 108.800 -0.006 0.000 2.516 153 G HA2 0.097 4.057 3.960 -0.000 0.000 0.221 153 G HA3 0.097 4.057 3.960 -0.000 0.000 0.221 153 G C 0.750 175.648 174.900 -0.004 0.000 1.107 153 G CA 1.218 46.314 45.100 -0.006 0.000 0.747 153 G HN 0.339 nan 8.290 nan 0.000 0.567 157 A N 0.894 123.719 122.820 0.009 0.000 1.917 157 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 157 A C 2.506 180.106 177.584 0.026 0.000 1.182 157 A CA 2.970 55.014 52.037 0.011 0.000 0.633 157 A CB -0.592 18.408 19.000 0.002 0.000 0.819 157 A HN 0.513 nan 8.150 nan 0.000 0.448 158 S N -0.495 115.218 115.700 0.022 0.000 2.368 158 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 158 S C 1.845 176.462 174.600 0.028 0.000 1.029 158 S CA 1.523 59.740 58.200 0.028 0.000 0.988 158 S CB -0.450 62.761 63.200 0.019 0.000 0.838 158 S HN 0.653 nan 8.310 nan 0.000 0.462 159 E N 0.458 120.671 120.200 0.022 0.000 2.153 159 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 159 E C 1.929 178.542 176.600 0.021 0.000 0.988 159 E CA 0.848 57.260 56.400 0.020 0.000 0.811 159 E CB -0.098 29.613 29.700 0.018 0.000 0.746 159 E HN 0.554 nan 8.360 nan 0.000 0.466 160 R N 0.574 121.088 120.500 0.024 0.000 2.334 160 R HA 0.164 4.504 4.340 -0.000 0.000 0.220 160 R C 0.868 177.186 176.300 0.031 0.000 0.917 160 R CA 0.302 56.416 56.100 0.023 0.000 1.073 160 R CB 0.495 30.806 30.300 0.019 0.000 1.056 160 R HN 0.076 nan 8.270 nan 0.000 0.506 164 V N 2.941 122.668 119.914 -0.312 0.000 2.273 164 V HA 0.199 4.319 4.120 -0.000 0.000 0.242 164 V C 0.725 176.716 176.094 -0.171 0.000 1.035 164 V CA 1.563 63.602 62.300 -0.436 0.000 1.013 164 V CB -0.160 31.249 31.823 -0.690 0.000 0.652 164 V HN 0.888 nan 8.190 nan 0.000 0.452 165 D N -1.768 118.546 120.400 -0.144 0.000 2.913 165 D HA 0.359 4.999 4.640 -0.000 0.000 0.293 165 D C -1.894 174.360 176.300 -0.077 0.000 1.238 165 D CA -0.471 53.477 54.000 -0.086 0.000 0.738 165 D CB 1.635 42.386 40.800 -0.082 0.000 1.254 165 D HN 0.330 nan 8.370 nan 0.000 0.429 166 K N -0.832 119.534 120.400 -0.057 0.000 2.536 166 K HA 0.793 5.113 4.320 -0.000 0.000 0.269 166 K C -0.974 175.598 176.600 -0.046 0.000 0.965 166 K CA -0.906 55.352 56.287 -0.049 0.000 0.860 166 K CB 1.767 34.248 32.500 -0.032 0.000 1.423 166 K HN 0.296 nan 8.250 nan 0.000 0.438 167 V N -2.256 117.631 119.914 -0.044 0.000 3.012 167 V HA 0.823 4.943 4.120 -0.000 0.000 0.307 167 V C -1.307 174.770 176.094 -0.029 0.000 1.166 167 V CA -0.864 61.413 62.300 -0.039 0.000 0.974 167 V CB 2.045 33.837 31.823 -0.050 0.000 1.040 167 V HN 0.518 nan 8.190 nan 0.000 0.428 168 V N 5.009 124.910 119.914 -0.022 0.000 2.409 168 V HA 0.556 4.675 4.120 -0.000 0.000 0.291 168 V C -0.242 175.843 176.094 -0.015 0.000 1.020 168 V CA -0.284 62.006 62.300 -0.016 0.000 0.848 168 V CB 1.486 33.301 31.823 -0.013 0.000 0.990 168 V HN 0.809 nan 8.190 nan 0.000 0.430 169 I N 7.407 127.969 120.570 -0.013 0.000 2.371 169 I HA 0.308 4.478 4.170 -0.000 0.000 0.282 169 I C -1.726 174.388 176.117 -0.005 0.000 1.031 169 I CA -1.775 59.519 61.300 -0.009 0.000 1.180 169 I CB 2.049 40.044 38.000 -0.008 0.000 1.336 169 I HN 0.425 nan 8.210 nan 0.000 0.467 170 P HA -0.059 nan 4.420 nan 0.000 0.215 170 P C 0.075 177.372 177.300 -0.005 0.000 1.157 170 P CA 1.117 64.214 63.100 -0.005 0.000 0.863 170 P CB 0.307 32.004 31.700 -0.006 0.000 0.787 171 S N -0.238 115.460 115.700 -0.003 0.000 2.399 171 S HA 0.375 4.844 4.470 -0.000 0.000 0.215 171 S C -2.551 172.051 174.600 0.003 0.000 1.456 171 S CA -1.003 57.194 58.200 -0.006 0.000 1.199 171 S CB 0.358 63.551 63.200 -0.011 0.000 1.063 171 S HN 0.006 nan 8.310 nan 0.000 0.476 172 P HA 0.068 nan 4.420 nan 0.000 0.268 172 P C 0.111 177.429 177.300 0.030 0.000 1.204 172 P CA -0.130 62.986 63.100 0.026 0.000 0.768 172 P CB 0.273 31.985 31.700 0.020 0.000 0.842 173 H N 2.793 121.839 119.070 -0.039 0.000 2.948 173 H HA -0.057 4.499 4.556 -0.000 0.000 0.351 173 H C 0.678 175.964 175.328 -0.069 0.000 1.079 173 H CA 0.628 56.633 56.048 -0.070 0.000 1.407 173 H CB 0.709 30.424 29.762 -0.079 0.000 1.373 173 H HN 0.403 nan 8.280 nan 0.000 0.605 174 D N 2.340 122.519 120.400 -0.369 0.000 2.221 174 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 174 D C 1.271 177.622 176.300 0.085 0.000 0.982 174 D CA 1.297 55.198 54.000 -0.166 0.000 0.857 174 D CB -0.172 40.466 40.800 -0.270 0.000 0.934 174 D HN 0.685 nan 8.370 nan 0.000 0.475 175 H N -1.018 118.218 119.070 0.276 0.000 2.543 175 H HA 0.100 4.655 4.556 -0.000 0.000 0.269 175 H C 1.076 176.465 175.328 0.102 0.000 1.005 175 H CA -0.371 55.782 56.048 0.175 0.000 1.146 175 H CB 0.472 30.330 29.762 0.159 0.000 1.353 175 H HN 0.015 nan 8.280 nan 0.000 0.595 176 L N -0.170 121.168 121.223 0.191 0.000 2.575 176 L HA 0.058 4.398 4.340 -0.000 0.000 0.228 176 L C 1.667 178.582 176.870 0.075 0.000 1.075 176 L CA 0.956 55.859 54.840 0.105 0.000 0.867 176 L CB 0.277 42.384 42.059 0.079 0.000 1.097 176 L HN 0.013 nan 8.230 nan 0.000 0.485 177 K N -0.647 119.795 120.400 0.071 0.000 2.418 177 K HA 0.089 4.409 4.320 -0.000 0.000 0.195 177 K C 0.962 177.599 176.600 0.061 0.000 1.035 177 K CA -0.021 56.296 56.287 0.049 0.000 1.003 177 K CB 0.225 32.740 32.500 0.025 0.000 0.793 177 K HN -0.090 nan 8.250 nan 0.000 0.494 178 R N 2.130 122.686 120.500 0.094 0.000 4.556 178 R HA 0.105 4.445 4.340 -0.000 0.000 0.197 178 R C -0.425 175.913 176.300 0.065 0.000 1.791 178 R CA -0.058 56.093 56.100 0.085 0.000 1.526 178 R CB -1.617 28.756 30.300 0.122 0.000 1.410 178 R HN 0.164 nan 8.270 nan 0.000 0.826 179 C N 0.000 119.332 119.300 0.054 0.000 2.653 179 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 179 C CA 0.000 59.049 59.018 0.052 0.000 1.963 179 C CB 0.000 27.770 27.740 0.049 0.000 2.134 179 C HN 0.000 nan 8.230 nan 0.000 0.568