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 1m70_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGDAEAGQGK VAVCGACHGV DGNSPAPNFP KLAGQGERYL LKQLQDIKAG DATA SEQUENCE STPGAPEGVG RKVLEMTGML DPLSDQDLED IAAYFSSQKG SVGYADPALA DATA SEQUENCE KQGEKLFRGG KLDQGMPACT GCHAPNGVGN DLAGFPKLGG QHAAYTAKQL DATA SEQUENCE TDFREGNRTN DGDTMIMRGV AAKLSNKDIE ALSSYIQGLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 G N 0.574 109.383 108.800 0.015 0.000 2.415 2 G HA2 0.481 4.441 3.960 -0.000 0.000 0.269 2 G HA3 0.481 4.441 3.960 -0.000 0.000 0.269 2 G C -0.705 174.206 174.900 0.018 0.000 1.209 2 G CA 0.045 45.157 45.100 0.019 0.000 0.835 2 G HN 0.668 nan 8.290 nan 0.000 0.534 3 D N 1.660 122.069 120.400 0.015 0.000 2.412 3 D HA 0.416 5.056 4.640 -0.000 0.000 0.224 3 D C 1.204 177.518 176.300 0.023 0.000 1.093 3 D CA -0.214 53.794 54.000 0.014 0.000 0.850 3 D CB 1.310 42.112 40.800 0.004 0.000 1.046 3 D HN 0.264 nan 8.370 nan 0.000 0.507 4 A N 4.026 126.869 122.820 0.039 0.000 1.933 4 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 4 A C 1.874 179.512 177.584 0.090 0.000 1.175 4 A CA 1.615 53.701 52.037 0.081 0.000 0.628 4 A CB -0.426 18.611 19.000 0.063 0.000 0.814 4 A HN 0.726 nan 8.150 nan 0.000 0.444 5 E N 0.051 120.276 120.200 0.041 0.000 2.077 5 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 5 E C 2.074 178.658 176.600 -0.028 0.000 0.989 5 E CA 1.134 57.543 56.400 0.015 0.000 0.800 5 E CB -0.304 29.400 29.700 0.007 0.000 0.746 5 E HN 0.502 nan 8.360 nan 0.000 0.452 6 A N 0.932 123.736 122.820 -0.027 0.000 1.930 6 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 6 A C 2.467 179.996 177.584 -0.091 0.000 1.175 6 A CA 1.561 53.568 52.037 -0.050 0.000 0.627 6 A CB -1.238 17.743 19.000 -0.031 0.000 0.815 6 A HN 0.468 nan 8.150 nan 0.000 0.443 7 G N -0.738 108.015 108.800 -0.078 0.000 2.442 7 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 7 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 7 G C 1.559 176.210 174.900 -0.415 0.000 1.141 7 G CA 1.123 46.138 45.100 -0.142 0.000 0.763 7 G HN 0.653 nan 8.290 nan 0.000 0.554 8 Q N 0.109 119.613 119.800 -0.493 0.000 2.234 8 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 8 Q C 2.308 177.997 176.000 -0.517 0.000 0.980 8 Q CA 1.442 56.740 55.803 -0.842 0.000 0.869 8 Q CB -0.428 28.081 28.738 -0.381 0.000 0.912 8 Q HN 0.400 nan 8.270 nan 0.000 0.436 9 G N -0.446 108.176 108.800 -0.298 0.000 3.141 9 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 9 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 9 G C 0.571 175.371 174.900 -0.167 0.000 1.170 9 G CA -0.195 44.788 45.100 -0.196 0.000 0.769 9 G HN 0.197 nan 8.290 nan 0.000 0.546 10 K N 0.322 120.600 120.400 -0.204 0.000 2.438 10 K HA 0.195 4.515 4.320 -0.000 0.000 0.205 10 K C 0.817 177.350 176.600 -0.111 0.000 1.033 10 K CA 0.020 56.230 56.287 -0.129 0.000 1.089 10 K CB 1.409 33.850 32.500 -0.099 0.000 0.857 10 K HN 0.236 nan 8.250 nan 0.000 0.522 11 V N -3.462 116.354 119.914 -0.163 0.000 3.070 11 V HA 0.392 4.512 4.120 -0.000 0.000 0.345 11 V C 1.446 177.534 176.094 -0.011 0.000 1.403 11 V CA -0.018 62.238 62.300 -0.073 0.000 1.155 11 V CB 0.364 32.061 31.823 -0.210 0.000 1.140 11 V HN 0.083 nan 8.190 nan 0.000 0.505 12 A N 0.855 123.654 122.820 -0.034 0.000 1.883 12 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 12 A C 2.251 179.846 177.584 0.020 0.000 1.186 12 A CA 2.430 54.461 52.037 -0.010 0.000 0.624 12 A CB -0.591 18.396 19.000 -0.021 0.000 0.822 12 A HN 0.713 nan 8.150 nan 0.000 0.444 13 V N -0.268 119.657 119.914 0.019 0.000 2.427 13 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 13 V C 2.499 178.614 176.094 0.035 0.000 1.051 13 V CA 2.285 64.594 62.300 0.014 0.000 1.048 13 V CB -0.799 31.027 31.823 0.004 0.000 0.666 13 V HN 0.732 nan 8.190 nan 0.000 0.456 14 C N 0.808 120.167 119.300 0.099 0.000 2.413 14 C HA -0.074 4.386 4.460 -0.000 0.000 0.276 14 C C 2.807 177.918 174.990 0.201 0.000 1.248 14 C CA 0.709 59.843 59.018 0.193 0.000 1.742 14 C CB -2.053 25.890 27.740 0.339 0.000 2.017 14 C HN 0.671 nan 8.230 nan 0.000 0.481 15 G N 0.340 109.260 108.800 0.200 0.000 2.470 15 G HA2 0.051 4.011 3.960 -0.000 0.000 0.220 15 G HA3 0.051 4.011 3.960 -0.000 0.000 0.220 15 G C 1.806 176.752 174.900 0.077 0.000 1.121 15 G CA 0.885 46.096 45.100 0.184 0.000 0.766 15 G HN 0.648 nan 8.290 nan 0.000 0.553 16 A N -0.514 122.316 122.820 0.016 0.000 2.019 16 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 16 A C 2.378 179.901 177.584 -0.102 0.000 1.164 16 A CA 1.779 53.800 52.037 -0.026 0.000 0.644 16 A CB -0.534 18.445 19.000 -0.036 0.000 0.805 16 A HN 0.434 nan 8.150 nan 0.000 0.449 17 C N -2.893 116.246 119.300 -0.269 0.000 2.464 17 C HA 0.225 4.685 4.460 -0.000 0.000 0.348 17 C C 2.010 176.725 174.990 -0.458 0.000 1.367 17 C CA 0.211 58.824 59.018 -0.675 0.000 2.012 17 C CB -0.811 26.045 27.740 -1.472 0.000 2.434 17 C HN 0.675 nan 8.230 nan 0.000 0.536 18 H N 0.831 119.809 119.070 -0.154 0.000 2.551 18 H HA 0.307 4.863 4.556 0.000 0.000 0.271 18 H C 1.235 176.575 175.328 0.019 0.000 0.984 18 H CA 1.168 57.160 56.048 -0.094 0.000 1.164 18 H CB -0.050 29.555 29.762 -0.260 0.000 1.437 18 H HN 0.572 nan 8.280 nan 0.000 0.550 19 G N 0.621 109.514 108.800 0.155 0.000 2.721 19 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 19 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 19 G C 1.021 176.065 174.900 0.239 0.000 1.236 19 G CA -0.104 45.097 45.100 0.169 0.000 0.786 19 G HN 0.209 nan 8.290 nan 0.000 0.616 20 V N -1.371 118.658 119.914 0.192 0.000 2.594 20 V HA -0.011 4.109 4.120 -0.000 0.000 0.253 20 V C 2.067 178.338 176.094 0.294 0.000 1.069 20 V CA 2.534 64.963 62.300 0.214 0.000 1.082 20 V CB -0.388 31.514 31.823 0.131 0.000 0.680 20 V HN 1.006 nan 8.190 nan 0.000 0.469 21 D N 0.216 120.762 120.400 0.244 0.000 2.349 21 D HA 0.222 4.862 4.640 -0.000 0.000 0.214 21 D C 1.645 178.094 176.300 0.250 0.000 1.063 21 D CA 0.556 54.676 54.000 0.200 0.000 0.847 21 D CB 0.175 41.038 40.800 0.105 0.000 0.933 21 D HN 0.773 nan 8.370 nan 0.000 0.513 22 G N 0.679 109.704 108.800 0.376 0.000 2.162 22 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 22 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 22 G C -0.082 174.867 174.900 0.083 0.000 0.976 22 G CA -0.095 45.143 45.100 0.229 0.000 0.655 22 G HN 0.395 nan 8.290 nan 0.000 0.533 23 N N 1.451 120.209 118.700 0.097 0.000 2.817 23 N HA 0.369 5.109 4.740 -0.000 0.000 0.234 23 N C 0.462 176.042 175.510 0.116 0.000 1.066 23 N CA 0.496 53.579 53.050 0.055 0.000 0.926 23 N CB 1.154 39.664 38.487 0.038 0.000 1.176 23 N HN 0.572 nan 8.380 nan 0.000 0.506 24 S N 1.705 117.503 115.700 0.163 0.000 2.887 24 S HA 0.008 4.478 4.470 -0.000 0.000 0.337 24 S C -1.145 173.625 174.600 0.283 0.000 1.209 24 S CA -0.681 57.663 58.200 0.240 0.000 1.186 24 S CB 0.579 63.961 63.200 0.305 0.000 0.925 24 S HN 0.381 nan 8.310 nan 0.000 0.522 25 P HA 0.030 nan 4.420 nan 0.000 0.223 25 P C 0.365 177.697 177.300 0.055 0.000 1.151 25 P CA 0.909 64.084 63.100 0.124 0.000 0.787 25 P CB -0.041 31.711 31.700 0.087 0.000 0.788 26 A N 1.496 124.344 122.820 0.047 0.000 2.276 26 A HA 0.434 4.754 4.320 -0.000 0.000 0.300 26 A C -1.601 175.806 177.584 -0.295 0.000 1.235 26 A CA -1.572 50.409 52.037 -0.093 0.000 0.867 26 A CB 0.370 19.347 19.000 -0.038 0.000 1.137 26 A HN -0.013 nan 8.150 nan 0.000 0.527 27 P HA -0.033 nan 4.420 nan 0.000 0.237 27 P C 0.459 177.488 177.300 -0.451 0.000 1.178 27 P CA 0.924 63.514 63.100 -0.850 0.000 0.766 27 P CB 0.073 31.453 31.700 -0.532 0.000 0.876 28 N N -1.326 117.143 118.700 -0.384 0.000 2.424 28 N HA 0.048 4.788 4.740 -0.000 0.000 0.178 28 N C -0.126 175.298 175.510 -0.144 0.000 1.060 28 N CA 0.264 53.151 53.050 -0.272 0.000 0.901 28 N CB -0.187 38.065 38.487 -0.391 0.000 0.979 28 N HN 0.037 nan 8.380 nan 0.000 0.451 29 F N 1.632 121.565 119.950 -0.029 0.000 2.394 29 F HA 0.372 4.899 4.527 -0.000 0.000 0.340 29 F C -1.881 173.908 175.800 -0.019 0.000 1.105 29 F CA -3.410 54.551 58.000 -0.065 0.000 1.124 29 F CB 0.562 39.429 39.000 -0.221 0.000 1.145 29 F HN -0.161 nan 8.300 nan 0.000 0.505 30 P HA 0.090 nan 4.420 nan 0.000 0.275 30 P C -0.887 176.398 177.300 -0.025 0.000 1.228 30 P CA -0.479 62.405 63.100 -0.361 0.000 0.786 30 P CB 0.753 31.777 31.700 -1.127 0.000 0.927 31 K N 2.113 122.452 120.400 -0.101 0.000 2.401 31 K HA 0.164 4.484 4.320 -0.000 0.000 0.278 31 K C 0.991 177.490 176.600 -0.168 0.000 1.018 31 K CA -0.122 56.100 56.287 -0.109 0.000 0.981 31 K CB 0.348 32.738 32.500 -0.182 0.000 0.933 31 K HN 0.445 nan 8.250 nan 0.000 0.477 32 L N 1.607 122.695 121.223 -0.225 0.000 2.609 32 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 32 L C 0.726 177.536 176.870 -0.100 0.000 1.087 32 L CA -0.252 54.413 54.840 -0.292 0.000 0.874 32 L CB 0.378 41.961 42.059 -0.793 0.000 1.114 32 L HN 0.612 nan 8.230 nan 0.000 0.488 33 A N 0.782 123.582 122.820 -0.034 0.000 2.524 33 A HA 0.395 4.715 4.320 -0.000 0.000 0.250 33 A C 1.428 179.013 177.584 0.001 0.000 1.078 33 A CA 0.835 52.890 52.037 0.030 0.000 0.761 33 A CB -0.370 18.643 19.000 0.022 0.000 1.012 33 A HN 0.599 nan 8.150 nan 0.000 0.500 34 G N 0.983 109.789 108.800 0.009 0.000 2.179 34 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 34 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 34 G C 0.392 175.306 174.900 0.023 0.000 0.977 34 G CA 0.687 45.790 45.100 0.005 0.000 0.641 34 G HN 1.219 nan 8.290 nan 0.000 0.533 35 Q N 1.162 120.985 119.800 0.039 0.000 2.421 35 Q HA 0.537 4.877 4.340 -0.000 0.000 0.255 35 Q C 1.123 177.181 176.000 0.098 0.000 1.013 35 Q CA 0.632 56.477 55.803 0.070 0.000 0.895 35 Q CB 0.429 29.226 28.738 0.097 0.000 1.271 35 Q HN 0.904 nan 8.270 nan 0.000 0.460 36 G N 2.202 111.072 108.800 0.117 0.000 2.380 36 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.242 36 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.242 36 G C 0.282 175.271 174.900 0.148 0.000 1.298 36 G CA 0.051 45.223 45.100 0.121 0.000 0.878 36 G HN 0.940 nan 8.290 nan 0.000 0.542 37 E N 1.645 121.904 120.200 0.099 0.000 2.077 37 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 37 E C 2.448 179.097 176.600 0.082 0.000 0.989 37 E CA 0.859 57.310 56.400 0.085 0.000 0.800 37 E CB 0.027 29.761 29.700 0.057 0.000 0.746 37 E HN 0.621 nan 8.360 nan 0.000 0.452 38 R N -0.697 119.853 120.500 0.082 0.000 2.075 38 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 38 R C 2.384 178.739 176.300 0.092 0.000 1.126 38 R CA 1.454 57.594 56.100 0.067 0.000 0.963 38 R CB -0.500 29.829 30.300 0.048 0.000 0.858 38 R HN 0.316 nan 8.270 nan 0.000 0.435 39 Y N 1.736 122.060 120.300 0.040 0.000 2.145 39 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 39 Y C 1.997 177.932 175.900 0.058 0.000 1.145 39 Y CA 1.451 59.589 58.100 0.064 0.000 1.148 39 Y CB -0.339 38.175 38.460 0.091 0.000 0.981 39 Y HN -0.067 nan 8.280 nan 0.000 0.507 40 L N -0.643 120.604 121.223 0.040 0.000 2.012 40 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 40 L C 2.466 179.279 176.870 -0.095 0.000 1.073 40 L CA 1.440 56.251 54.840 -0.050 0.000 0.748 40 L CB -0.788 41.311 42.059 0.067 0.000 0.891 40 L HN 0.355 nan 8.230 nan 0.000 0.431 41 L N 0.244 121.446 121.223 -0.035 0.000 2.046 41 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 41 L C 2.569 179.400 176.870 -0.065 0.000 1.077 41 L CA 1.834 56.657 54.840 -0.029 0.000 0.747 41 L CB -0.607 41.453 42.059 0.001 0.000 0.896 41 L HN 0.149 nan 8.230 nan 0.000 0.432 42 K N -1.284 119.058 120.400 -0.096 0.000 2.026 42 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 42 K C 2.060 178.574 176.600 -0.143 0.000 1.048 42 K CA 1.549 57.776 56.287 -0.100 0.000 0.929 42 K CB -0.089 32.361 32.500 -0.083 0.000 0.713 42 K HN 0.381 nan 8.250 nan 0.000 0.439 43 Q N 0.771 120.405 119.800 -0.277 0.000 2.124 43 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 43 Q C 2.286 178.220 176.000 -0.110 0.000 0.977 43 Q CA 1.250 56.917 55.803 -0.225 0.000 0.850 43 Q CB -0.309 28.223 28.738 -0.344 0.000 0.901 43 Q HN 0.409 nan 8.270 nan 0.000 0.429 44 L N 0.534 121.700 121.223 -0.095 0.000 2.042 44 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 44 L C 2.560 179.414 176.870 -0.027 0.000 1.076 44 L CA 1.406 56.219 54.840 -0.044 0.000 0.749 44 L CB -0.446 41.600 42.059 -0.022 0.000 0.893 44 L HN 0.278 nan 8.230 nan 0.000 0.432 45 Q N -0.305 119.477 119.800 -0.030 0.000 2.046 45 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 45 Q C 1.864 177.857 176.000 -0.011 0.000 0.975 45 Q CA 1.574 57.368 55.803 -0.015 0.000 0.836 45 Q CB -0.119 28.611 28.738 -0.014 0.000 0.896 45 Q HN 0.463 nan 8.270 nan 0.000 0.428 46 D N 0.585 120.974 120.400 -0.018 0.000 2.117 46 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 46 D C 1.837 178.138 176.300 0.002 0.000 0.982 46 D CA 0.964 54.962 54.000 -0.004 0.000 0.828 46 D CB -0.082 40.716 40.800 -0.002 0.000 0.967 46 D HN 0.247 nan 8.370 nan 0.000 0.464 47 I N 0.716 121.283 120.570 -0.005 0.000 2.252 47 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 47 I C 2.422 178.544 176.117 0.008 0.000 1.102 47 I CA 0.828 62.132 61.300 0.006 0.000 1.385 47 I CB -0.127 37.877 38.000 0.007 0.000 1.064 47 I HN -0.057 nan 8.210 nan 0.000 0.414 48 K N 1.610 122.012 120.400 0.004 0.000 2.009 48 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 48 K C 2.219 178.824 176.600 0.008 0.000 1.049 48 K CA 1.782 58.072 56.287 0.006 0.000 0.929 48 K CB -0.174 32.328 32.500 0.004 0.000 0.714 48 K HN 0.273 nan 8.250 nan 0.000 0.440 49 A N 0.509 123.333 122.820 0.007 0.000 1.902 49 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 49 A C 2.360 179.951 177.584 0.011 0.000 1.181 49 A CA 1.898 53.940 52.037 0.009 0.000 0.623 49 A CB -1.124 17.881 19.000 0.009 0.000 0.818 49 A HN 0.582 nan 8.150 nan 0.000 0.443 50 G N -1.570 107.238 108.800 0.013 0.000 2.511 50 G HA2 0.092 4.052 3.960 -0.000 0.000 0.217 50 G HA3 0.092 4.052 3.960 -0.000 0.000 0.217 50 G C 1.296 176.205 174.900 0.015 0.000 1.133 50 G CA 1.120 46.229 45.100 0.015 0.000 0.792 50 G HN 0.501 nan 8.290 nan 0.000 0.539 51 S N -0.446 115.263 115.700 0.015 0.000 2.554 51 S HA 0.193 4.663 4.470 -0.000 0.000 0.226 51 S C 0.767 175.375 174.600 0.013 0.000 0.980 51 S CA -0.282 57.927 58.200 0.016 0.000 0.939 51 S CB 0.638 63.850 63.200 0.019 0.000 0.832 51 S HN 0.280 nan 8.310 nan 0.000 0.486 52 T N 4.350 118.911 114.554 0.011 0.000 2.919 52 T HA 0.232 4.582 4.350 -0.000 0.000 0.302 52 T C -2.826 171.879 174.700 0.009 0.000 1.031 52 T CA -1.688 60.418 62.100 0.010 0.000 1.127 52 T CB 0.247 69.120 68.868 0.008 0.000 0.952 52 T HN -0.054 nan 8.240 nan 0.000 0.540 53 P HA 0.202 nan 4.420 nan 0.000 0.261 53 P C 0.749 178.053 177.300 0.008 0.000 1.183 53 P CA 0.788 63.893 63.100 0.008 0.000 0.761 53 P CB 0.176 31.880 31.700 0.007 0.000 0.785 54 G N 2.375 111.180 108.800 0.008 0.000 2.153 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 54 G C 0.492 175.397 174.900 0.008 0.000 0.994 54 G CA -0.065 45.039 45.100 0.008 0.000 0.698 54 G HN 0.848 nan 8.290 nan 0.000 0.521 55 A N 0.369 123.194 122.820 0.009 0.000 2.561 55 A HA 0.537 4.857 4.320 -0.000 0.000 0.234 55 A C -0.833 176.757 177.584 0.010 0.000 1.055 55 A CA -0.022 52.021 52.037 0.010 0.000 0.756 55 A CB -0.011 18.995 19.000 0.011 0.000 0.986 55 A HN 0.290 nan 8.150 nan 0.000 0.505 56 P HA 0.090 nan 4.420 nan 0.000 0.266 56 P C 0.058 177.365 177.300 0.012 0.000 1.195 56 P CA -0.071 63.035 63.100 0.010 0.000 0.768 56 P CB 0.418 32.124 31.700 0.011 0.000 0.838 57 E N 1.962 122.169 120.200 0.011 0.000 2.413 57 E HA 0.175 4.524 4.350 -0.000 0.000 0.263 57 E C 0.943 177.551 176.600 0.014 0.000 1.015 57 E CA 0.444 56.851 56.400 0.012 0.000 0.916 57 E CB -0.428 29.278 29.700 0.011 0.000 0.947 57 E HN 0.742 nan 8.360 nan 0.000 0.440 58 G N 2.478 111.288 108.800 0.016 0.000 2.217 58 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 58 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 58 G C 0.175 175.089 174.900 0.022 0.000 0.990 58 G CA 0.071 45.183 45.100 0.020 0.000 0.627 58 G HN 0.558 nan 8.290 nan 0.000 0.522 59 V N 1.727 121.652 119.914 0.019 0.000 2.555 59 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 59 V C 1.706 177.813 176.094 0.021 0.000 1.044 59 V CA 1.244 63.556 62.300 0.020 0.000 1.026 59 V CB 0.428 32.261 31.823 0.016 0.000 0.981 59 V HN 2.038 nan 8.190 nan 0.000 0.480 60 G N 5.195 114.010 108.800 0.025 0.000 2.574 60 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.286 60 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.286 60 G C 0.069 174.986 174.900 0.027 0.000 1.212 60 G CA 0.622 45.737 45.100 0.025 0.000 0.979 60 G HN 0.921 nan 8.290 nan 0.000 0.557 61 R N 0.557 121.070 120.500 0.022 0.000 2.422 61 R HA 0.490 4.830 4.340 -0.000 0.000 0.307 61 R C -0.202 176.110 176.300 0.020 0.000 1.004 61 R CA -0.584 55.529 56.100 0.021 0.000 0.882 61 R CB 0.760 31.075 30.300 0.024 0.000 1.164 61 R HN 0.583 nan 8.270 nan 0.000 0.489 62 K N 4.033 124.443 120.400 0.018 0.000 2.316 62 K HA 0.206 4.526 4.320 -0.000 0.000 0.289 62 K C -1.124 175.491 176.600 0.026 0.000 1.070 62 K CA -0.302 55.997 56.287 0.019 0.000 0.928 62 K CB 0.987 33.497 32.500 0.016 0.000 1.039 62 K HN 0.287 nan 8.250 nan 0.000 0.480 63 V N 7.569 127.504 119.914 0.034 0.000 2.325 63 V HA 0.107 4.226 4.120 -0.000 0.000 0.280 63 V C 1.097 177.217 176.094 0.043 0.000 1.016 63 V CA -0.538 61.792 62.300 0.050 0.000 0.818 63 V CB 1.093 32.956 31.823 0.067 0.000 1.019 63 V HN 0.899 nan 8.190 nan 0.000 0.434 64 L N 2.699 123.947 121.223 0.041 0.000 2.079 64 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 64 L C 2.309 179.201 176.870 0.037 0.000 1.081 64 L CA 1.393 56.254 54.840 0.035 0.000 0.752 64 L CB -0.071 42.007 42.059 0.032 0.000 0.896 64 L HN 0.682 nan 8.230 nan 0.000 0.433 65 E N -0.656 119.575 120.200 0.051 0.000 2.418 65 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 65 E C 1.583 178.190 176.600 0.012 0.000 1.026 65 E CA 0.956 57.382 56.400 0.043 0.000 0.862 65 E CB -0.305 29.444 29.700 0.081 0.000 0.799 65 E HN 0.553 nan 8.360 nan 0.000 0.518 66 M N 0.626 120.238 119.600 0.021 0.000 2.405 66 M HA 0.119 4.599 4.480 -0.000 0.000 0.292 66 M C -0.118 176.192 176.300 0.016 0.000 1.111 66 M CA -0.088 55.221 55.300 0.015 0.000 0.979 66 M CB 0.546 33.164 32.600 0.031 0.000 1.426 66 M HN -0.261 nan 8.290 nan 0.000 0.509 67 T N 1.606 116.169 114.554 0.016 0.000 2.800 67 T HA 0.084 4.434 4.350 -0.000 0.000 0.283 67 T C 1.299 176.006 174.700 0.010 0.000 0.999 67 T CA 1.643 63.751 62.100 0.014 0.000 1.176 67 T CB 0.214 69.090 68.868 0.014 0.000 0.973 67 T HN 0.807 nan 8.240 nan 0.000 0.519 68 G N 3.555 112.362 108.800 0.010 0.000 2.245 68 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 68 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 68 G C 1.078 175.982 174.900 0.008 0.000 0.985 68 G CA 0.699 45.804 45.100 0.008 0.000 0.625 68 G HN 0.673 nan 8.290 nan 0.000 0.536 69 M N -0.293 119.312 119.600 0.009 0.000 2.229 69 M HA 0.180 4.660 4.480 -0.000 0.000 0.264 69 M C 2.354 178.661 176.300 0.012 0.000 1.063 69 M CA 1.465 56.771 55.300 0.010 0.000 1.114 69 M CB -0.197 32.410 32.600 0.011 0.000 1.387 69 M HN 0.333 nan 8.290 nan 0.000 0.420 70 L N -0.807 120.424 121.223 0.012 0.000 2.558 70 L HA -0.060 4.280 4.340 -0.000 0.000 0.225 70 L C 1.426 178.301 176.870 0.008 0.000 1.128 70 L CA -0.075 54.772 54.840 0.012 0.000 0.868 70 L CB -0.589 41.477 42.059 0.012 0.000 1.006 70 L HN 0.184 nan 8.230 nan 0.000 0.454 71 D N 1.222 121.626 120.400 0.007 0.000 2.104 71 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 71 D C -0.464 175.839 176.300 0.004 0.000 0.994 71 D CA 1.449 55.452 54.000 0.005 0.000 0.830 71 D CB -1.183 39.620 40.800 0.005 0.000 0.959 71 D HN 0.317 nan 8.370 nan 0.000 0.452 72 P HA 0.052 nan 4.420 nan 0.000 0.249 72 P C 0.257 177.557 177.300 0.000 0.000 1.229 72 P CA 0.190 63.291 63.100 0.001 0.000 0.788 72 P CB 0.135 31.835 31.700 -0.000 0.000 1.072 73 L N 0.674 121.899 121.223 0.002 0.000 2.326 73 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 73 L C 1.226 178.097 176.870 0.002 0.000 1.092 73 L CA -0.615 54.226 54.840 0.002 0.000 0.810 73 L CB 0.861 42.924 42.059 0.006 0.000 1.153 73 L HN -0.014 nan 8.230 nan 0.000 0.439 74 S N 0.553 116.253 115.700 -0.000 0.000 2.608 74 S HA 0.070 4.540 4.470 -0.000 0.000 0.261 74 S C 0.685 175.286 174.600 0.002 0.000 1.314 74 S CA -0.759 57.441 58.200 0.000 0.000 0.992 74 S CB 1.115 64.314 63.200 -0.002 0.000 0.935 74 S HN 0.599 nan 8.310 nan 0.000 0.564 75 D N 0.418 120.819 120.400 0.002 0.000 2.149 75 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 75 D C 1.871 178.174 176.300 0.004 0.000 0.990 75 D CA 1.553 55.555 54.000 0.003 0.000 0.839 75 D CB -0.293 40.508 40.800 0.003 0.000 0.948 75 D HN 0.697 nan 8.370 nan 0.000 0.460 76 Q N 1.102 120.903 119.800 0.002 0.000 2.084 76 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 76 Q C 1.402 177.404 176.000 0.003 0.000 0.978 76 Q CA 1.490 57.294 55.803 0.002 0.000 0.844 76 Q CB -0.166 28.572 28.738 -0.001 0.000 0.898 76 Q HN 0.124 nan 8.270 nan 0.000 0.426 77 D N -0.271 120.129 120.400 0.000 0.000 2.123 77 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 77 D C 1.890 178.196 176.300 0.010 0.000 0.992 77 D CA 1.222 55.222 54.000 -0.001 0.000 0.833 77 D CB -0.211 40.587 40.800 -0.003 0.000 0.954 77 D HN 0.317 nan 8.370 nan 0.000 0.455 78 L N 0.930 122.162 121.223 0.014 0.000 2.046 78 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 78 L C 2.401 179.290 176.870 0.032 0.000 1.077 78 L CA 1.137 55.992 54.840 0.024 0.000 0.747 78 L CB -0.449 41.619 42.059 0.015 0.000 0.896 78 L HN 0.040 nan 8.230 nan 0.000 0.432 79 E N 0.184 120.397 120.200 0.022 0.000 2.085 79 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 79 E C 1.739 178.360 176.600 0.034 0.000 0.994 79 E CA 1.461 57.877 56.400 0.026 0.000 0.801 79 E CB -0.154 29.556 29.700 0.017 0.000 0.743 79 E HN 0.511 nan 8.360 nan 0.000 0.453 80 D N 0.706 121.121 120.400 0.024 0.000 2.117 80 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 80 D C 2.033 178.357 176.300 0.039 0.000 0.987 80 D CA 0.750 54.763 54.000 0.021 0.000 0.829 80 D CB -0.211 40.587 40.800 -0.003 0.000 0.961 80 D HN 0.181 nan 8.370 nan 0.000 0.460 81 I N 1.077 121.673 120.570 0.045 0.000 2.202 81 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 81 I C 2.465 178.689 176.117 0.177 0.000 1.091 81 I CA 0.959 62.309 61.300 0.084 0.000 1.368 81 I CB -0.215 37.850 38.000 0.108 0.000 1.058 81 I HN -0.077 nan 8.210 nan 0.000 0.410 82 A N 0.847 123.756 122.820 0.148 0.000 1.883 82 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 82 A C 2.542 180.200 177.584 0.123 0.000 1.186 82 A CA 2.110 54.236 52.037 0.149 0.000 0.624 82 A CB -0.924 18.128 19.000 0.087 0.000 0.822 82 A HN 0.447 nan 8.150 nan 0.000 0.444 83 A N -1.519 121.352 122.820 0.085 0.000 1.902 83 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 83 A C 2.144 179.755 177.584 0.045 0.000 1.181 83 A CA 1.730 53.802 52.037 0.058 0.000 0.623 83 A CB -0.842 18.186 19.000 0.046 0.000 0.818 83 A HN 0.789 nan 8.150 nan 0.000 0.443 84 Y N -0.461 119.792 120.300 -0.080 0.000 2.070 84 Y HA -0.236 4.314 4.550 -0.000 0.000 0.280 84 Y C 1.950 177.754 175.900 -0.159 0.000 1.148 84 Y CA 2.039 60.030 58.100 -0.181 0.000 1.125 84 Y CB -0.639 37.616 38.460 -0.342 0.000 0.975 84 Y HN 0.251 nan 8.280 nan 0.000 0.492 85 F N -0.309 119.568 119.950 -0.121 0.000 2.134 85 F HA -0.172 4.355 4.527 0.000 0.000 0.299 85 F C 3.039 178.725 175.800 -0.189 0.000 1.097 85 F CA 1.763 59.629 58.000 -0.224 0.000 1.264 85 F CB -1.320 37.649 39.000 -0.052 0.000 1.001 85 F HN 0.108 nan 8.300 nan 0.000 0.479 86 S N -0.412 115.331 115.700 0.072 0.000 2.400 86 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 86 S C 2.231 176.812 174.600 -0.031 0.000 1.025 86 S CA 1.567 59.788 58.200 0.034 0.000 0.993 86 S CB -0.584 62.645 63.200 0.047 0.000 0.808 86 S HN 0.459 nan 8.310 nan 0.000 0.478 87 S N 0.085 115.725 115.700 -0.100 0.000 2.527 87 S HA 0.139 4.609 4.470 -0.000 0.000 0.222 87 S C 0.738 175.251 174.600 -0.146 0.000 0.985 87 S CA -0.220 57.912 58.200 -0.113 0.000 0.921 87 S CB -0.178 62.950 63.200 -0.121 0.000 0.772 87 S HN 0.401 nan 8.310 nan 0.000 0.529 88 Q N 1.743 121.427 119.800 -0.194 0.000 2.368 88 Q HA 0.340 4.680 4.340 -0.000 0.000 0.237 88 Q C -0.489 175.471 176.000 -0.067 0.000 0.987 88 Q CA -0.086 55.624 55.803 -0.154 0.000 0.896 88 Q CB 0.720 29.358 28.738 -0.168 0.000 1.241 88 Q HN 0.399 nan 8.270 nan 0.000 0.485 89 K N 0.428 120.800 120.400 -0.046 0.000 2.312 89 K HA 0.308 4.628 4.320 -0.000 0.000 0.287 89 K C 0.176 176.762 176.600 -0.022 0.000 1.062 89 K CA -0.159 56.112 56.287 -0.028 0.000 0.934 89 K CB 0.451 32.938 32.500 -0.021 0.000 1.027 89 K HN 0.706 nan 8.250 nan 0.000 0.478 90 G N 2.052 110.838 108.800 -0.022 0.000 2.664 90 G HA2 0.128 4.088 3.960 -0.000 0.000 0.242 90 G HA3 0.128 4.088 3.960 -0.000 0.000 0.242 90 G C -0.562 174.317 174.900 -0.036 0.000 1.225 90 G CA -0.413 44.669 45.100 -0.029 0.000 0.849 90 G HN 0.695 nan 8.290 nan 0.000 0.581 91 S N -1.387 114.282 115.700 -0.051 0.000 2.634 91 S HA 0.747 5.217 4.470 -0.000 0.000 0.296 91 S C -0.859 173.697 174.600 -0.073 0.000 1.104 91 S CA -0.815 57.351 58.200 -0.057 0.000 0.920 91 S CB 2.193 65.362 63.200 -0.050 0.000 1.111 91 S HN 0.674 nan 8.310 nan 0.000 0.493 92 V N 1.169 121.038 119.914 -0.075 0.000 2.604 92 V HA 0.810 4.930 4.120 -0.000 0.000 0.305 92 V C 0.855 176.919 176.094 -0.049 0.000 1.043 92 V CA -0.135 62.117 62.300 -0.080 0.000 0.888 92 V CB 1.336 33.081 31.823 -0.130 0.000 0.995 92 V HN 1.216 nan 8.190 nan 0.000 0.429 93 G N 1.372 110.156 108.800 -0.027 0.000 2.990 93 G HA2 0.476 4.436 3.960 -0.000 0.000 0.208 93 G HA3 0.476 4.436 3.960 -0.000 0.000 0.208 93 G C -1.532 173.417 174.900 0.083 0.000 1.334 93 G CA -0.571 44.555 45.100 0.043 0.000 1.024 93 G HN 0.541 nan 8.290 nan 0.000 0.574 94 Y N 0.858 121.158 120.300 0.000 0.000 2.316 94 Y HA 0.554 5.104 4.550 -0.000 0.000 0.331 94 Y C 0.155 176.058 175.900 0.006 0.000 1.083 94 Y CA -1.156 56.946 58.100 0.003 0.000 1.206 94 Y CB 0.994 39.461 38.460 0.012 0.000 1.195 94 Y HN 0.509 nan 8.280 nan 0.000 0.497 95 A N 5.741 128.193 122.820 -0.613 0.000 2.316 95 A HA 0.261 4.581 4.320 -0.000 0.000 0.324 95 A C -0.831 176.225 177.584 -0.879 0.000 1.375 95 A CA -0.769 50.943 52.037 -0.540 0.000 0.882 95 A CB -0.228 18.625 19.000 -0.245 0.000 1.152 95 A HN 0.817 nan 8.150 nan 0.000 0.512 96 D N 4.092 124.005 120.400 -0.812 0.000 2.451 96 D HA 0.137 4.777 4.640 -0.000 0.000 0.254 96 D C -1.402 174.783 176.300 -0.192 0.000 1.204 96 D CA -0.917 52.829 54.000 -0.424 0.000 0.896 96 D CB 0.920 41.683 40.800 -0.061 0.000 1.136 96 D HN 0.221 nan 8.370 nan 0.000 0.499 97 P HA -0.184 nan 4.420 nan 0.000 0.215 97 P C 0.884 178.166 177.300 -0.030 0.000 1.157 97 P CA 1.851 64.916 63.100 -0.058 0.000 0.874 97 P CB 0.113 31.804 31.700 -0.015 0.000 0.790 98 A N -1.117 121.694 122.820 -0.015 0.000 1.897 98 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 98 A C 2.146 179.723 177.584 -0.013 0.000 1.181 98 A CA 1.259 53.291 52.037 -0.009 0.000 0.620 98 A CB -1.586 17.415 19.000 0.001 0.000 0.821 98 A HN 0.134 nan 8.150 nan 0.000 0.443 99 L N -0.215 121.000 121.223 -0.012 0.000 2.056 99 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 99 L C 2.676 179.543 176.870 -0.004 0.000 1.078 99 L CA 2.088 56.924 54.840 -0.006 0.000 0.749 99 L CB -0.680 41.380 42.059 0.002 0.000 0.901 99 L HN 0.332 nan 8.230 nan 0.000 0.433 100 A N -0.948 121.867 122.820 -0.009 0.000 1.972 100 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 100 A C 2.301 179.893 177.584 0.014 0.000 1.169 100 A CA 1.739 53.806 52.037 0.049 0.000 0.635 100 A CB -0.521 18.498 19.000 0.031 0.000 0.810 100 A HN 0.382 nan 8.150 nan 0.000 0.446 101 K N -0.122 120.262 120.400 -0.026 0.000 2.057 101 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 101 K C 2.158 178.695 176.600 -0.106 0.000 1.050 101 K CA 1.859 58.104 56.287 -0.069 0.000 0.935 101 K CB -0.327 32.149 32.500 -0.040 0.000 0.715 101 K HN 0.407 nan 8.250 nan 0.000 0.439 102 Q N -0.168 119.592 119.800 -0.067 0.000 2.124 102 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 102 Q C 1.894 177.839 176.000 -0.092 0.000 0.977 102 Q CA 2.252 58.016 55.803 -0.064 0.000 0.850 102 Q CB -0.959 27.760 28.738 -0.032 0.000 0.901 102 Q HN 0.358 nan 8.270 nan 0.000 0.429 103 G N 0.278 109.024 108.800 -0.090 0.000 2.418 103 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 103 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 103 G C 1.334 176.010 174.900 -0.373 0.000 1.158 103 G CA 0.793 45.840 45.100 -0.087 0.000 0.771 103 G HN 0.568 nan 8.290 nan 0.000 0.545 104 E N 0.245 119.976 120.200 -0.782 0.000 2.058 104 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 104 E C 2.361 178.695 176.600 -0.443 0.000 0.997 104 E CA 1.234 56.917 56.400 -1.196 0.000 0.801 104 E CB -0.158 29.034 29.700 -0.846 0.000 0.746 104 E HN 0.417 nan 8.360 nan 0.000 0.450 105 K N 0.238 120.488 120.400 -0.251 0.000 2.032 105 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 105 K C 2.304 178.856 176.600 -0.080 0.000 1.048 105 K CA 1.176 57.388 56.287 -0.126 0.000 0.927 105 K CB -0.101 32.345 32.500 -0.090 0.000 0.712 105 K HN 0.207 nan 8.250 nan 0.000 0.441 106 L N -0.173 121.010 121.223 -0.066 0.000 2.056 106 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 106 L C 2.234 179.113 176.870 0.014 0.000 1.078 106 L CA 1.016 55.844 54.840 -0.021 0.000 0.749 106 L CB -0.264 41.795 42.059 0.000 0.000 0.901 106 L HN 0.212 nan 8.230 nan 0.000 0.433 107 F N 0.800 120.677 119.950 -0.122 0.000 2.126 107 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 107 F C 2.604 178.382 175.800 -0.037 0.000 1.096 107 F CA 1.657 59.630 58.000 -0.045 0.000 1.255 107 F CB -0.028 38.984 39.000 0.021 0.000 0.997 107 F HN -0.077 nan 8.300 nan 0.000 0.479 108 R N -1.196 119.357 120.500 0.089 0.000 2.210 108 R HA 0.127 4.467 4.340 -0.000 0.000 0.203 108 R C 2.070 178.352 176.300 -0.031 0.000 1.010 108 R CA 0.844 56.966 56.100 0.037 0.000 1.008 108 R CB -0.359 29.966 30.300 0.041 0.000 0.923 108 R HN 0.389 nan 8.270 nan 0.000 0.469 109 G N -0.448 108.326 108.800 -0.044 0.000 2.833 109 G HA2 0.304 4.264 3.960 -0.000 0.000 0.214 109 G HA3 0.304 4.264 3.960 -0.000 0.000 0.214 109 G C 0.670 175.536 174.900 -0.057 0.000 1.075 109 G CA 0.301 45.373 45.100 -0.047 0.000 0.799 109 G HN 0.453 nan 8.290 nan 0.000 0.541 110 G N 0.913 109.672 108.800 -0.069 0.000 2.578 110 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.284 110 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.284 110 G C -0.157 174.714 174.900 -0.049 0.000 1.283 110 G CA 0.261 45.320 45.100 -0.070 0.000 0.944 110 G HN 0.581 nan 8.290 nan 0.000 0.558 111 K N -0.078 120.294 120.400 -0.046 0.000 2.752 111 K HA 0.387 4.707 4.320 -0.000 0.000 0.199 111 K C 0.988 177.568 176.600 -0.035 0.000 1.069 111 K CA -0.671 55.594 56.287 -0.035 0.000 1.033 111 K CB 1.344 33.826 32.500 -0.029 0.000 1.229 111 K HN 0.349 nan 8.250 nan 0.000 0.572 112 L N 2.200 123.403 121.223 -0.034 0.000 2.042 112 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 112 L C 1.489 178.343 176.870 -0.026 0.000 1.076 112 L CA 2.326 57.147 54.840 -0.032 0.000 0.749 112 L CB -0.140 41.901 42.059 -0.030 0.000 0.893 112 L HN 0.591 nan 8.230 nan 0.000 0.432 113 D N -2.108 118.278 120.400 -0.023 0.000 2.363 113 D HA -0.154 4.486 4.640 -0.000 0.000 0.226 113 D C 1.506 177.795 176.300 -0.019 0.000 1.020 113 D CA 0.679 54.667 54.000 -0.019 0.000 0.892 113 D CB -0.315 40.475 40.800 -0.016 0.000 0.900 113 D HN 0.549 nan 8.370 nan 0.000 0.531 114 Q N -0.680 119.107 119.800 -0.021 0.000 2.194 114 Q HA 0.289 4.629 4.340 -0.000 0.000 0.214 114 Q C 0.872 176.857 176.000 -0.024 0.000 0.838 114 Q CA 0.177 55.967 55.803 -0.020 0.000 0.972 114 Q CB 1.006 29.733 28.738 -0.019 0.000 1.131 114 Q HN 0.404 nan 8.270 nan 0.000 0.498 115 G N 1.760 110.543 108.800 -0.027 0.000 2.143 115 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 115 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 115 G C -0.037 174.839 174.900 -0.040 0.000 0.981 115 G CA 0.236 45.317 45.100 -0.031 0.000 0.665 115 G HN 0.335 nan 8.290 nan 0.000 0.528 116 M N 2.109 121.682 119.600 -0.044 0.000 2.149 116 M HA 0.426 4.906 4.480 -0.000 0.000 0.342 116 M C -2.074 174.185 176.300 -0.068 0.000 1.068 116 M CA -2.250 53.016 55.300 -0.057 0.000 0.991 116 M CB 1.706 34.275 32.600 -0.052 0.000 1.596 116 M HN 0.025 nan 8.290 nan 0.000 0.439 117 P HA 0.212 nan 4.420 nan 0.000 0.274 117 P C -0.872 176.355 177.300 -0.121 0.000 1.246 117 P CA -0.300 62.742 63.100 -0.097 0.000 0.795 117 P CB 0.444 32.078 31.700 -0.110 0.000 1.006 118 A N 0.787 123.530 122.820 -0.129 0.000 2.429 118 A HA 0.076 4.396 4.320 -0.000 0.000 0.242 118 A C 1.552 178.977 177.584 -0.264 0.000 1.088 118 A CA -0.070 51.861 52.037 -0.177 0.000 0.784 118 A CB -0.803 18.109 19.000 -0.146 0.000 1.038 118 A HN 0.686 nan 8.150 nan 0.000 0.501 119 C N -0.616 118.414 119.300 -0.449 0.000 2.563 119 C HA 0.033 4.493 4.460 -0.000 0.000 0.268 119 C C 2.711 177.377 174.990 -0.542 0.000 1.365 119 C CA 0.858 59.520 59.018 -0.594 0.000 1.754 119 C CB -1.648 25.393 27.740 -1.165 0.000 1.932 119 C HN 0.978 nan 8.230 nan 0.000 0.536 120 T N -0.656 113.628 114.554 -0.450 0.000 2.951 120 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 120 T C 1.909 176.553 174.700 -0.092 0.000 1.073 120 T CA 1.670 63.668 62.100 -0.169 0.000 1.134 120 T CB -0.561 68.294 68.868 -0.022 0.000 0.884 120 T HN 0.492 nan 8.240 nan 0.000 0.479 121 G N -0.211 108.508 108.800 -0.135 0.000 2.471 121 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.219 121 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.219 121 G C 1.540 176.368 174.900 -0.121 0.000 1.125 121 G CA 0.895 45.937 45.100 -0.098 0.000 0.775 121 G HN 0.634 nan 8.290 nan 0.000 0.548 122 C N -1.456 117.676 119.300 -0.279 0.000 2.406 122 C HA 0.299 4.759 4.460 -0.000 0.000 0.343 122 C C 2.004 176.802 174.990 -0.321 0.000 1.397 122 C CA 0.045 58.752 59.018 -0.519 0.000 2.069 122 C CB -0.447 26.536 27.740 -1.260 0.000 2.374 122 C HN 0.473 nan 8.230 nan 0.000 0.545 123 H N 0.958 119.967 119.070 -0.101 0.000 2.551 123 H HA 0.459 5.015 4.556 -0.000 0.000 0.271 123 H C 0.960 176.365 175.328 0.130 0.000 0.984 123 H CA 1.134 57.207 56.048 0.042 0.000 1.164 123 H CB 0.056 29.863 29.762 0.075 0.000 1.437 123 H HN 0.496 nan 8.280 nan 0.000 0.550 124 A N 0.870 123.798 122.820 0.181 0.000 2.435 124 A HA -0.115 4.205 4.320 -0.000 0.000 0.686 124 A C -1.919 175.813 177.584 0.247 0.000 0.138 124 A CA -0.311 51.823 52.037 0.163 0.000 0.024 124 A CB -1.279 17.801 19.000 0.134 0.000 3.974 124 A HN 0.118 nan 8.150 nan 0.000 0.548 125 P HA -0.125 nan 4.420 nan 0.000 0.219 125 P C 0.882 178.285 177.300 0.171 0.000 1.146 125 P CA 1.908 65.139 63.100 0.218 0.000 0.808 125 P CB -0.115 31.656 31.700 0.118 0.000 0.779 126 N N -2.033 116.723 118.700 0.093 0.000 2.238 126 N HA 0.173 4.913 4.740 -0.000 0.000 0.222 126 N C 1.063 176.567 175.510 -0.009 0.000 1.133 126 N CA 0.218 53.262 53.050 -0.010 0.000 0.854 126 N CB -0.699 37.768 38.487 -0.034 0.000 1.041 126 N HN 0.105 nan 8.380 nan 0.000 0.510 127 G N 0.024 108.879 108.800 0.093 0.000 2.162 127 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 127 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 127 G C 0.777 175.732 174.900 0.092 0.000 0.976 127 G CA 0.606 45.758 45.100 0.087 0.000 0.655 127 G HN 0.821 nan 8.290 nan 0.000 0.533 128 V N -1.595 118.372 119.914 0.089 0.000 3.380 128 V HA 0.502 4.622 4.120 -0.000 0.000 0.268 128 V C 1.868 178.019 176.094 0.095 0.000 1.168 128 V CA 1.207 63.550 62.300 0.071 0.000 1.156 128 V CB -0.800 31.056 31.823 0.055 0.000 0.785 128 V HN 2.374 nan 8.190 nan 0.000 0.487 129 G N 0.840 109.728 108.800 0.147 0.000 2.693 129 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.226 129 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.226 129 G C -0.292 174.688 174.900 0.134 0.000 1.354 129 G CA 0.119 45.319 45.100 0.167 0.000 0.873 129 G HN 1.151 nan 8.290 nan 0.000 0.562 130 N N -0.734 118.045 118.700 0.132 0.000 2.701 130 N HA 0.355 5.095 4.740 -0.000 0.000 0.258 130 N C 0.242 175.737 175.510 -0.025 0.000 1.262 130 N CA 0.181 53.266 53.050 0.059 0.000 0.780 130 N CB 1.049 39.596 38.487 0.100 0.000 1.380 130 N HN 0.476 nan 8.380 nan 0.000 0.548 131 D N 2.339 122.738 120.400 -0.002 0.000 2.224 131 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 131 D C 1.709 177.975 176.300 -0.056 0.000 0.965 131 D CA 0.864 54.865 54.000 0.002 0.000 0.852 131 D CB 0.371 41.193 40.800 0.037 0.000 0.947 131 D HN 0.577 nan 8.370 nan 0.000 0.494 132 L N -0.264 120.911 121.223 -0.080 0.000 2.275 132 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 132 L C 2.112 178.864 176.870 -0.196 0.000 1.119 132 L CA 0.971 55.750 54.840 -0.102 0.000 0.790 132 L CB -0.168 41.847 42.059 -0.073 0.000 0.919 132 L HN 0.059 nan 8.230 nan 0.000 0.443 133 A N -0.904 121.698 122.820 -0.364 0.000 2.238 133 A HA 0.330 4.650 4.320 -0.000 0.000 0.210 133 A C 1.700 178.868 177.584 -0.693 0.000 1.179 133 A CA 0.659 52.281 52.037 -0.692 0.000 0.827 133 A CB -0.132 18.055 19.000 -1.355 0.000 0.856 133 A HN 0.455 nan 8.150 nan 0.000 0.488 134 G N -1.446 107.151 108.800 -0.339 0.000 2.136 134 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 134 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 134 G C -0.252 174.723 174.900 0.124 0.000 0.989 134 G CA 0.091 45.164 45.100 -0.045 0.000 0.682 134 G HN 0.295 nan 8.290 nan 0.000 0.522 135 F N 2.201 122.155 119.950 0.006 0.000 2.404 135 F HA 0.443 4.970 4.527 0.000 0.000 0.358 135 F C -1.199 174.552 175.800 -0.081 0.000 1.120 135 F CA -3.542 54.401 58.000 -0.095 0.000 1.144 135 F CB 0.923 39.779 39.000 -0.240 0.000 1.133 135 F HN -0.085 nan 8.300 nan 0.000 0.495 136 P HA 0.040 nan 4.420 nan 0.000 0.272 136 P C -0.377 176.942 177.300 0.032 0.000 1.223 136 P CA -0.588 62.320 63.100 -0.321 0.000 0.784 136 P CB 0.956 32.016 31.700 -1.067 0.000 0.923 137 K N 2.204 122.594 120.400 -0.016 0.000 2.451 137 K HA 0.078 4.398 4.320 -0.000 0.000 0.280 137 K C 0.592 177.190 176.600 -0.003 0.000 1.020 137 K CA 0.090 56.397 56.287 0.034 0.000 1.008 137 K CB -0.069 32.443 32.500 0.020 0.000 0.917 137 K HN 0.416 nan 8.250 nan 0.000 0.478 138 L N 3.177 124.407 121.223 0.012 0.000 2.577 138 L HA 0.218 4.558 4.340 -0.000 0.000 0.225 138 L C 1.235 178.070 176.870 -0.059 0.000 1.053 138 L CA -0.153 54.666 54.840 -0.034 0.000 0.866 138 L CB 0.126 42.145 42.059 -0.068 0.000 1.132 138 L HN 0.810 nan 8.230 nan 0.000 0.486 139 G N -0.100 108.659 108.800 -0.068 0.000 2.305 139 G HA2 0.309 4.269 3.960 -0.000 0.000 0.243 139 G HA3 0.309 4.269 3.960 -0.000 0.000 0.243 139 G C 1.123 175.969 174.900 -0.090 0.000 1.288 139 G CA 0.544 45.575 45.100 -0.115 0.000 0.901 139 G HN 0.461 nan 8.290 nan 0.000 0.516 140 G N 0.848 109.582 108.800 -0.110 0.000 2.179 140 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 140 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 140 G C 0.604 175.430 174.900 -0.123 0.000 0.977 140 G CA 0.772 45.811 45.100 -0.102 0.000 0.641 140 G HN 1.034 nan 8.290 nan 0.000 0.533 141 Q N 1.380 121.126 119.800 -0.090 0.000 2.392 141 Q HA 0.352 4.692 4.340 -0.000 0.000 0.262 141 Q C 0.613 176.603 176.000 -0.017 0.000 1.003 141 Q CA -0.197 55.567 55.803 -0.065 0.000 0.888 141 Q CB 0.212 28.982 28.738 0.053 0.000 1.260 141 Q HN 0.468 nan 8.270 nan 0.000 0.435 142 H N 2.572 121.689 119.070 0.077 0.000 3.034 142 H HA 0.007 4.563 4.556 0.000 0.000 0.324 142 H C 0.663 176.059 175.328 0.113 0.000 1.015 142 H CA 0.643 56.742 56.048 0.086 0.000 1.429 142 H CB 0.836 30.651 29.762 0.088 0.000 1.429 142 H HN 0.836 nan 8.280 nan 0.000 0.585 143 A N 4.215 127.157 122.820 0.204 0.000 1.940 143 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 143 A C 2.433 180.085 177.584 0.113 0.000 1.176 143 A CA 1.682 53.795 52.037 0.125 0.000 0.631 143 A CB -0.593 18.462 19.000 0.091 0.000 0.814 143 A HN 0.789 nan 8.150 nan 0.000 0.446 144 A N -1.458 121.429 122.820 0.112 0.000 1.902 144 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 144 A C 2.145 179.779 177.584 0.083 0.000 1.181 144 A CA 1.718 53.793 52.037 0.063 0.000 0.623 144 A CB -0.771 18.238 19.000 0.015 0.000 0.818 144 A HN 0.769 nan 8.150 nan 0.000 0.443 145 Y N 1.013 121.349 120.300 0.059 0.000 2.133 145 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 145 Y C 2.657 178.591 175.900 0.057 0.000 1.134 145 Y CA 2.343 60.484 58.100 0.068 0.000 1.133 145 Y CB -0.740 37.795 38.460 0.126 0.000 0.987 145 Y HN 0.285 nan 8.280 nan 0.000 0.502 146 T N 0.924 115.506 114.554 0.047 0.000 2.720 146 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 146 T C 2.089 176.737 174.700 -0.086 0.000 1.037 146 T CA 1.559 63.635 62.100 -0.040 0.000 1.144 146 T CB -0.816 68.094 68.868 0.071 0.000 0.864 146 T HN 0.511 nan 8.240 nan 0.000 0.444 147 A N 1.503 124.300 122.820 -0.038 0.000 1.902 147 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 147 A C 2.220 179.759 177.584 -0.075 0.000 1.181 147 A CA 1.998 54.018 52.037 -0.029 0.000 0.623 147 A CB -0.548 18.450 19.000 -0.003 0.000 0.818 147 A HN 0.504 nan 8.150 nan 0.000 0.443 148 K N -0.907 119.415 120.400 -0.130 0.000 2.057 148 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 148 K C 2.144 178.604 176.600 -0.233 0.000 1.049 148 K CA 1.551 57.741 56.287 -0.162 0.000 0.931 148 K CB -0.130 32.272 32.500 -0.164 0.000 0.714 148 K HN 0.393 nan 8.250 nan 0.000 0.440 149 Q N 0.694 120.281 119.800 -0.355 0.000 2.079 149 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 149 Q C 2.271 178.171 176.000 -0.168 0.000 0.974 149 Q CA 1.230 56.801 55.803 -0.386 0.000 0.840 149 Q CB -0.289 28.210 28.738 -0.398 0.000 0.898 149 Q HN 0.384 nan 8.270 nan 0.000 0.430 150 L N 0.242 121.464 121.223 -0.002 0.000 2.046 150 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 150 L C 2.359 179.281 176.870 0.086 0.000 1.077 150 L CA 1.404 56.325 54.840 0.135 0.000 0.747 150 L CB -0.678 41.434 42.059 0.089 0.000 0.896 150 L HN 0.203 nan 8.230 nan 0.000 0.432 151 T N -1.112 113.445 114.554 0.005 0.000 2.777 151 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 151 T C 1.440 176.133 174.700 -0.012 0.000 1.040 151 T CA 1.426 63.526 62.100 -0.001 0.000 1.141 151 T CB -0.224 68.630 68.868 -0.023 0.000 0.868 151 T HN 0.287 nan 8.240 nan 0.000 0.444 152 D N 0.514 120.864 120.400 -0.083 0.000 2.144 152 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 152 D C 1.777 178.038 176.300 -0.065 0.000 0.978 152 D CA 0.732 54.662 54.000 -0.118 0.000 0.833 152 D CB -0.353 40.310 40.800 -0.228 0.000 0.961 152 D HN 0.297 nan 8.370 nan 0.000 0.470 153 F N 1.037 120.981 119.950 -0.009 0.000 2.102 153 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 153 F C 2.496 178.297 175.800 0.001 0.000 1.105 153 F CA 0.733 58.735 58.000 0.003 0.000 1.239 153 F CB -0.577 38.427 39.000 0.007 0.000 0.991 153 F HN -0.123 nan 8.300 nan 0.000 0.474 154 R N 0.452 121.064 120.500 0.186 0.000 2.105 154 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 154 R C 1.518 177.860 176.300 0.069 0.000 1.135 154 R CA 1.617 57.777 56.100 0.100 0.000 0.967 154 R CB -0.130 30.210 30.300 0.066 0.000 0.861 154 R HN 0.117 nan 8.270 nan 0.000 0.442 155 E N -0.835 119.398 120.200 0.055 0.000 2.479 155 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 155 E C 0.786 177.408 176.600 0.037 0.000 1.049 155 E CA 0.710 57.130 56.400 0.033 0.000 0.870 155 E CB 0.733 30.442 29.700 0.015 0.000 0.944 155 E HN 0.605 nan 8.360 nan 0.000 0.492 156 G N 2.230 111.067 108.800 0.062 0.000 2.160 156 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 156 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 156 G C 0.769 175.693 174.900 0.039 0.000 1.008 156 G CA 0.510 45.650 45.100 0.065 0.000 0.724 156 G HN 0.213 nan 8.290 nan 0.000 0.514 157 N N -0.459 118.248 118.700 0.011 0.000 2.373 157 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 157 N C 1.020 176.502 175.510 -0.046 0.000 1.082 157 N CA 0.416 53.456 53.050 -0.017 0.000 0.885 157 N CB 0.296 38.765 38.487 -0.030 0.000 0.977 157 N HN 0.680 nan 8.380 nan 0.000 0.462 158 R N 0.798 121.255 120.500 -0.072 0.000 2.393 158 R HA 0.228 4.568 4.340 -0.000 0.000 0.315 158 R C 0.093 176.443 176.300 0.085 0.000 0.952 158 R CA -0.054 55.979 56.100 -0.112 0.000 0.842 158 R CB 0.669 30.680 30.300 -0.482 0.000 1.163 158 R HN -0.005 nan 8.270 nan 0.000 0.450 159 T N -0.427 114.190 114.554 0.104 0.000 3.111 159 T HA 0.011 4.361 4.350 -0.000 0.000 0.284 159 T C 0.558 175.347 174.700 0.148 0.000 0.983 159 T CA -0.399 61.786 62.100 0.142 0.000 0.900 159 T CB -0.080 68.839 68.868 0.085 0.000 1.132 159 T HN 0.643 nan 8.240 nan 0.000 0.531 160 N N 2.087 120.887 118.700 0.167 0.000 2.434 160 N HA -0.049 4.691 4.740 -0.000 0.000 0.196 160 N C 0.663 176.284 175.510 0.186 0.000 1.183 160 N CA 0.421 53.558 53.050 0.144 0.000 0.849 160 N CB -0.249 38.303 38.487 0.108 0.000 0.992 160 N HN 0.580 nan 8.380 nan 0.000 0.460 161 D N -0.589 119.953 120.400 0.235 0.000 2.363 161 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 161 D C 1.077 177.439 176.300 0.103 0.000 0.994 161 D CA 0.633 54.730 54.000 0.161 0.000 0.890 161 D CB -0.440 40.413 40.800 0.088 0.000 0.906 161 D HN 0.362 nan 8.370 nan 0.000 0.530 162 G N 0.660 109.518 108.800 0.097 0.000 2.782 162 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.228 162 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.228 162 G C 0.051 174.982 174.900 0.052 0.000 1.372 162 G CA -0.021 45.120 45.100 0.067 0.000 0.862 162 G HN 0.082 nan 8.290 nan 0.000 0.547 163 D N 0.017 120.441 120.400 0.040 0.000 2.310 163 D HA -0.003 4.637 4.640 -0.000 0.000 0.212 163 D C 2.689 179.003 176.300 0.024 0.000 0.965 163 D CA 2.050 56.068 54.000 0.031 0.000 0.879 163 D CB -0.276 40.539 40.800 0.025 0.000 0.921 163 D HN 0.762 nan 8.370 nan 0.000 0.510 164 T N -2.331 112.237 114.554 0.023 0.000 3.085 164 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 164 T C 1.201 175.903 174.700 0.003 0.000 1.127 164 T CA 0.014 62.122 62.100 0.013 0.000 1.103 164 T CB -0.361 68.517 68.868 0.016 0.000 0.921 164 T HN 0.120 nan 8.240 nan 0.000 0.510 165 M N -0.214 119.391 119.600 0.009 0.000 2.360 165 M HA -0.177 4.303 4.480 -0.000 0.000 0.202 165 M C 0.644 176.914 176.300 -0.050 0.000 0.390 165 M CA 0.098 55.395 55.300 -0.005 0.000 0.470 165 M CB -1.939 30.664 32.600 0.005 0.000 1.637 165 M HN 0.349 nan 8.290 nan 0.000 0.885 166 I N -0.557 119.974 120.570 -0.066 0.000 2.179 166 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 166 I C 2.420 178.415 176.117 -0.204 0.000 1.088 166 I CA 1.510 62.741 61.300 -0.114 0.000 1.357 166 I CB -0.209 37.730 38.000 -0.101 0.000 1.051 166 I HN 0.542 nan 8.210 nan 0.000 0.409 167 M N -0.306 119.086 119.600 -0.345 0.000 2.334 167 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 167 M C 2.333 178.353 176.300 -0.466 0.000 1.082 167 M CA 1.368 56.292 55.300 -0.627 0.000 1.141 167 M CB -0.919 30.762 32.600 -1.532 0.000 1.380 167 M HN 0.142 nan 8.290 nan 0.000 0.440 168 R N -0.456 119.902 120.500 -0.237 0.000 2.096 168 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 168 R C 2.255 178.536 176.300 -0.033 0.000 1.127 168 R CA 1.419 57.513 56.100 -0.010 0.000 0.968 168 R CB -0.644 29.698 30.300 0.071 0.000 0.861 168 R HN 0.464 nan 8.270 nan 0.000 0.440 169 G N 0.139 108.900 108.800 -0.066 0.000 2.394 169 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 169 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 169 G C 1.446 176.308 174.900 -0.064 0.000 1.165 169 G CA 0.388 45.456 45.100 -0.053 0.000 0.784 169 G HN 0.105 nan 8.290 nan 0.000 0.535 170 V N 1.515 121.368 119.914 -0.102 0.000 2.295 170 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 170 V C 3.276 179.335 176.094 -0.058 0.000 1.049 170 V CA 2.140 64.383 62.300 -0.095 0.000 1.024 170 V CB -0.690 31.052 31.823 -0.136 0.000 0.648 170 V HN 0.448 nan 8.190 nan 0.000 0.447 171 A N -0.496 122.297 122.820 -0.046 0.000 2.119 171 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 171 A C 2.344 179.941 177.584 0.022 0.000 1.153 171 A CA 1.357 53.403 52.037 0.015 0.000 0.692 171 A CB -0.541 18.514 19.000 0.092 0.000 0.799 171 A HN 0.557 nan 8.150 nan 0.000 0.458 172 A N 0.133 122.959 122.820 0.011 0.000 1.986 172 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 172 A C 1.792 179.380 177.584 0.006 0.000 1.171 172 A CA 1.978 54.023 52.037 0.013 0.000 0.640 172 A CB -0.264 18.739 19.000 0.004 0.000 0.811 172 A HN 0.410 nan 8.150 nan 0.000 0.451 173 K N -0.625 119.774 120.400 -0.003 0.000 2.410 173 K HA 0.384 4.704 4.320 -0.000 0.000 0.200 173 K C -0.461 176.138 176.600 -0.002 0.000 1.023 173 K CA 0.054 56.338 56.287 -0.006 0.000 1.149 173 K CB 0.199 32.689 32.500 -0.016 0.000 0.859 173 K HN 0.409 nan 8.250 nan 0.000 0.514 174 L N 1.474 122.700 121.223 0.006 0.000 2.282 174 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 174 L C 0.437 177.315 176.870 0.012 0.000 1.033 174 L CA -0.805 54.041 54.840 0.010 0.000 0.807 174 L CB 1.509 43.580 42.059 0.020 0.000 1.209 174 L HN 0.105 nan 8.230 nan 0.000 0.423 175 S N 1.514 117.219 115.700 0.009 0.000 2.624 175 S HA 0.179 4.649 4.470 -0.000 0.000 0.263 175 S C 0.903 175.510 174.600 0.011 0.000 1.287 175 S CA -0.683 57.522 58.200 0.009 0.000 0.990 175 S CB 0.956 64.159 63.200 0.005 0.000 0.950 175 S HN 0.597 nan 8.310 nan 0.000 0.561 176 N N 1.222 119.928 118.700 0.010 0.000 2.104 176 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 176 N C 1.504 177.021 175.510 0.011 0.000 1.024 176 N CA 1.553 54.609 53.050 0.010 0.000 0.853 176 N CB -0.656 37.835 38.487 0.007 0.000 1.008 176 N HN 0.743 nan 8.380 nan 0.000 0.424 177 K N 1.143 121.549 120.400 0.010 0.000 2.097 177 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 177 K C 1.136 177.744 176.600 0.013 0.000 1.050 177 K CA 1.159 57.453 56.287 0.010 0.000 0.938 177 K CB -0.106 32.398 32.500 0.007 0.000 0.718 177 K HN 0.056 nan 8.250 nan 0.000 0.442 178 D N 0.398 120.805 120.400 0.013 0.000 2.123 178 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 178 D C 1.902 178.220 176.300 0.030 0.000 0.992 178 D CA 1.376 55.386 54.000 0.017 0.000 0.833 178 D CB -0.112 40.697 40.800 0.014 0.000 0.954 178 D HN 0.297 nan 8.370 nan 0.000 0.455 179 I N 0.883 121.471 120.570 0.029 0.000 2.252 179 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 179 I C 2.523 178.661 176.117 0.036 0.000 1.102 179 I CA 0.921 62.242 61.300 0.036 0.000 1.385 179 I CB -0.168 37.849 38.000 0.027 0.000 1.064 179 I HN -0.003 nan 8.210 nan 0.000 0.414 180 E N 1.275 121.492 120.200 0.028 0.000 2.051 180 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 180 E C 2.268 178.889 176.600 0.035 0.000 0.991 180 E CA 1.442 57.859 56.400 0.028 0.000 0.799 180 E CB -0.004 29.709 29.700 0.022 0.000 0.748 180 E HN 0.486 nan 8.360 nan 0.000 0.449 181 A N 1.092 123.932 122.820 0.033 0.000 1.858 181 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 181 A C 2.237 179.861 177.584 0.067 0.000 1.190 181 A CA 1.182 53.239 52.037 0.035 0.000 0.617 181 A CB -0.778 18.232 19.000 0.017 0.000 0.827 181 A HN 0.301 nan 8.150 nan 0.000 0.443 182 L N -0.265 121.008 121.223 0.083 0.000 2.012 182 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 182 L C 2.885 179.827 176.870 0.120 0.000 1.073 182 L CA 1.697 56.621 54.840 0.141 0.000 0.748 182 L CB -0.394 41.754 42.059 0.149 0.000 0.891 182 L HN 0.344 nan 8.230 nan 0.000 0.431 183 S N -1.174 114.572 115.700 0.076 0.000 2.383 183 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 183 S C 2.164 176.786 174.600 0.037 0.000 1.026 183 S CA 1.434 59.666 58.200 0.054 0.000 0.981 183 S CB -0.152 63.076 63.200 0.048 0.000 0.818 183 S HN 0.460 nan 8.310 nan 0.000 0.472 184 S N 0.507 116.232 115.700 0.041 0.000 2.345 184 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 184 S C 1.776 176.373 174.600 -0.005 0.000 1.031 184 S CA 1.203 59.411 58.200 0.014 0.000 0.996 184 S CB -0.611 62.596 63.200 0.010 0.000 0.882 184 S HN 0.587 nan 8.310 nan 0.000 0.445 185 Y N 1.900 122.140 120.300 -0.100 0.000 2.128 185 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 185 Y C 1.930 177.712 175.900 -0.196 0.000 1.154 185 Y CA 1.790 59.800 58.100 -0.150 0.000 1.149 185 Y CB -0.617 37.751 38.460 -0.154 0.000 0.976 185 Y HN 0.329 nan 8.280 nan 0.000 0.505 186 I N 0.246 120.644 120.570 -0.287 0.000 2.286 186 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 186 I C 2.621 178.575 176.117 -0.270 0.000 1.115 186 I CA 1.794 62.860 61.300 -0.391 0.000 1.392 186 I CB -0.511 37.380 38.000 -0.183 0.000 1.065 186 I HN 0.335 nan 8.210 nan 0.000 0.418 187 Q N 0.889 120.600 119.800 -0.148 0.000 2.135 187 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 187 Q C 1.980 177.911 176.000 -0.115 0.000 0.981 187 Q CA 1.830 57.582 55.803 -0.086 0.000 0.856 187 Q CB -0.198 28.535 28.738 -0.008 0.000 0.902 187 Q HN 0.549 nan 8.270 nan 0.000 0.425 188 G N 0.077 108.772 108.800 -0.174 0.000 3.042 188 G HA2 0.089 4.049 3.960 -0.000 0.000 0.212 188 G HA3 0.089 4.049 3.960 -0.000 0.000 0.212 188 G C 0.009 174.833 174.900 -0.127 0.000 1.166 188 G CA -0.392 44.627 45.100 -0.135 0.000 0.767 188 G HN 0.249 nan 8.290 nan 0.000 0.546 189 L N 2.739 123.774 121.223 -0.314 0.000 2.367 189 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 189 L C 0.125 176.922 176.870 -0.122 0.000 1.129 189 L CA -0.702 53.892 54.840 -0.409 0.000 0.839 189 L CB 0.287 41.903 42.059 -0.739 0.000 1.133 189 L HN 0.461 nan 8.230 nan 0.000 0.453 190 H N 0.000 118.950 119.070 -0.200 0.000 2.539 190 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 190 H CA 0.000 55.980 56.048 -0.114 0.000 1.023 190 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496