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 1m6z_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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 G N -0.718 108.093 108.800 0.018 0.000 2.528 2 G HA2 0.492 4.452 3.960 0.000 0.000 0.289 2 G HA3 0.492 4.452 3.960 0.000 0.000 0.289 2 G C -1.034 173.877 174.900 0.017 0.000 1.192 2 G CA 0.269 45.380 45.100 0.018 0.000 0.921 2 G HN 0.699 nan 8.290 nan 0.000 0.512 3 D N 0.153 120.562 120.400 0.014 0.000 2.443 3 D HA 0.436 5.076 4.640 0.000 0.000 0.221 3 D C 1.187 177.500 176.300 0.022 0.000 1.097 3 D CA -0.146 53.861 54.000 0.013 0.000 0.865 3 D CB 1.202 42.004 40.800 0.003 0.000 1.034 3 D HN 0.273 nan 8.370 nan 0.000 0.511 4 A N 4.023 126.864 122.820 0.036 0.000 1.972 4 A HA -0.174 4.146 4.320 0.000 0.000 0.219 4 A C 1.887 179.523 177.584 0.086 0.000 1.169 4 A CA 1.435 53.518 52.037 0.076 0.000 0.635 4 A CB -0.423 18.611 19.000 0.057 0.000 0.810 4 A HN 0.714 nan 8.150 nan 0.000 0.446 5 E N -0.119 120.105 120.200 0.041 0.000 2.051 5 E HA -0.148 4.202 4.350 0.000 0.000 0.192 5 E C 2.132 178.718 176.600 -0.023 0.000 0.991 5 E CA 1.095 57.505 56.400 0.016 0.000 0.799 5 E CB -0.245 29.459 29.700 0.007 0.000 0.748 5 E HN 0.550 nan 8.360 nan 0.000 0.449 6 A N 0.576 123.381 122.820 -0.024 0.000 1.930 6 A HA -0.049 4.271 4.320 0.000 0.000 0.217 6 A C 2.394 179.928 177.584 -0.084 0.000 1.175 6 A CA 1.511 53.520 52.037 -0.046 0.000 0.627 6 A CB -1.005 17.978 19.000 -0.029 0.000 0.815 6 A HN 0.445 nan 8.150 nan 0.000 0.443 7 G N -0.586 108.170 108.800 -0.073 0.000 2.432 7 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 7 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 7 G C 1.543 176.203 174.900 -0.401 0.000 1.135 7 G CA 1.032 46.048 45.100 -0.141 0.000 0.767 7 G HN 0.683 nan 8.290 nan 0.000 0.550 8 Q N 0.338 119.868 119.800 -0.449 0.000 2.248 8 Q HA -0.051 4.289 4.340 0.000 0.000 0.208 8 Q C 2.230 177.922 176.000 -0.513 0.000 0.984 8 Q CA 1.605 56.934 55.803 -0.791 0.000 0.875 8 Q CB -0.496 28.052 28.738 -0.316 0.000 0.910 8 Q HN 0.357 nan 8.270 nan 0.000 0.433 9 G N -0.137 108.486 108.800 -0.294 0.000 3.042 9 G HA2 0.016 3.976 3.960 0.000 0.000 0.212 9 G HA3 0.016 3.976 3.960 0.000 0.000 0.212 9 G C 0.560 175.360 174.900 -0.167 0.000 1.166 9 G CA -0.166 44.819 45.100 -0.191 0.000 0.767 9 G HN 0.250 nan 8.290 nan 0.000 0.546 10 K N 0.214 120.490 120.400 -0.207 0.000 2.506 10 K HA 0.205 4.525 4.320 0.000 0.000 0.204 10 K C 0.748 177.280 176.600 -0.114 0.000 1.045 10 K CA 0.003 56.212 56.287 -0.130 0.000 1.074 10 K CB 1.459 33.902 32.500 -0.094 0.000 0.842 10 K HN 0.215 nan 8.250 nan 0.000 0.514 11 V N -3.368 116.443 119.914 -0.171 0.000 3.070 11 V HA 0.405 4.525 4.120 0.000 0.000 0.345 11 V C 1.438 177.523 176.094 -0.015 0.000 1.403 11 V CA -0.026 62.227 62.300 -0.080 0.000 1.155 11 V CB 0.372 32.062 31.823 -0.222 0.000 1.140 11 V HN 0.095 nan 8.190 nan 0.000 0.505 12 A N 0.811 123.609 122.820 -0.036 0.000 1.883 12 A HA -0.108 4.212 4.320 0.000 0.000 0.217 12 A C 2.246 179.842 177.584 0.020 0.000 1.186 12 A CA 2.417 54.449 52.037 -0.010 0.000 0.624 12 A CB -0.547 18.440 19.000 -0.022 0.000 0.822 12 A HN 0.692 nan 8.150 nan 0.000 0.444 13 V N -0.322 119.603 119.914 0.019 0.000 2.453 13 V HA -0.247 3.873 4.120 0.000 0.000 0.247 13 V C 2.503 178.619 176.094 0.037 0.000 1.048 13 V CA 2.270 64.579 62.300 0.015 0.000 1.049 13 V CB -0.761 31.064 31.823 0.004 0.000 0.672 13 V HN 0.732 nan 8.190 nan 0.000 0.457 14 C N 0.811 120.171 119.300 0.101 0.000 2.413 14 C HA -0.071 4.389 4.460 0.000 0.000 0.277 14 C C 2.786 177.897 174.990 0.201 0.000 1.265 14 C CA 0.715 59.849 59.018 0.192 0.000 1.752 14 C CB -2.033 25.906 27.740 0.331 0.000 1.998 14 C HN 0.673 nan 8.230 nan 0.000 0.489 15 G N 0.260 109.182 108.800 0.204 0.000 2.471 15 G HA2 0.091 4.051 3.960 0.000 0.000 0.219 15 G HA3 0.091 4.051 3.960 0.000 0.000 0.219 15 G C 1.798 176.749 174.900 0.085 0.000 1.125 15 G CA 0.833 46.051 45.100 0.198 0.000 0.775 15 G HN 0.638 nan 8.290 nan 0.000 0.548 16 A N -0.463 122.371 122.820 0.024 0.000 2.019 16 A HA -0.023 4.297 4.320 0.000 0.000 0.219 16 A C 2.371 179.900 177.584 -0.091 0.000 1.164 16 A CA 1.787 53.813 52.037 -0.018 0.000 0.644 16 A CB -0.550 18.430 19.000 -0.034 0.000 0.805 16 A HN 0.431 nan 8.150 nan 0.000 0.449 17 C N -2.987 116.161 119.300 -0.253 0.000 2.464 17 C HA 0.226 4.686 4.460 0.000 0.000 0.348 17 C C 2.033 176.779 174.990 -0.406 0.000 1.367 17 C CA 0.220 58.853 59.018 -0.642 0.000 2.012 17 C CB -0.804 26.073 27.740 -1.439 0.000 2.434 17 C HN 0.676 nan 8.230 nan 0.000 0.536 18 H N 0.809 119.797 119.070 -0.137 0.000 2.539 18 H HA 0.307 4.863 4.556 0.000 0.000 0.269 18 H C 1.217 176.559 175.328 0.025 0.000 0.980 18 H CA 1.189 57.187 56.048 -0.084 0.000 1.152 18 H CB -0.034 29.571 29.762 -0.262 0.000 1.407 18 H HN 0.577 nan 8.280 nan 0.000 0.564 19 G N 0.569 109.467 108.800 0.164 0.000 2.719 19 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 19 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 19 G C 0.971 176.019 174.900 0.246 0.000 1.201 19 G CA -0.115 45.090 45.100 0.176 0.000 0.768 19 G HN 0.216 nan 8.290 nan 0.000 0.629 20 V N -1.416 118.616 119.914 0.198 0.000 2.759 20 V HA 0.046 4.166 4.120 0.000 0.000 0.256 20 V C 1.958 178.234 176.094 0.303 0.000 1.080 20 V CA 2.419 64.856 62.300 0.228 0.000 1.101 20 V CB -0.265 31.641 31.823 0.138 0.000 0.698 20 V HN 1.004 nan 8.190 nan 0.000 0.477 21 D N 0.272 120.819 120.400 0.245 0.000 2.340 21 D HA 0.213 4.853 4.640 0.000 0.000 0.217 21 D C 1.629 178.079 176.300 0.251 0.000 1.081 21 D CA 0.497 54.619 54.000 0.203 0.000 0.842 21 D CB 0.175 41.038 40.800 0.106 0.000 0.934 21 D HN 0.732 nan 8.370 nan 0.000 0.511 22 G N 0.805 109.835 108.800 0.383 0.000 2.168 22 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 22 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 22 G C -0.019 174.934 174.900 0.088 0.000 0.977 22 G CA -0.032 45.207 45.100 0.231 0.000 0.659 22 G HN 0.416 nan 8.290 nan 0.000 0.533 23 N N 1.026 119.787 118.700 0.102 0.000 2.817 23 N HA 0.330 5.070 4.740 0.000 0.000 0.234 23 N C 0.173 175.759 175.510 0.125 0.000 1.066 23 N CA 0.266 53.354 53.050 0.062 0.000 0.926 23 N CB 1.317 39.829 38.487 0.041 0.000 1.176 23 N HN 0.237 nan 8.380 nan 0.000 0.506 24 S N 3.097 118.900 115.700 0.173 0.000 3.448 24 S HA -0.034 4.436 4.470 0.000 0.000 0.408 24 S C -0.765 173.998 174.600 0.272 0.000 1.128 24 S CA -0.714 57.633 58.200 0.245 0.000 1.339 24 S CB 0.384 63.786 63.200 0.337 0.000 0.915 24 S HN 0.395 nan 8.310 nan 0.000 0.546 25 P HA 0.017 nan 4.420 nan 0.000 0.220 25 P C 0.147 177.469 177.300 0.037 0.000 1.148 25 P CA 0.620 63.788 63.100 0.114 0.000 0.803 25 P CB -0.015 31.734 31.700 0.082 0.000 0.782 26 A N 1.523 124.354 122.820 0.019 0.000 2.276 26 A HA 0.419 4.739 4.320 0.000 0.000 0.300 26 A C -1.548 175.832 177.584 -0.339 0.000 1.235 26 A CA -1.567 50.389 52.037 -0.135 0.000 0.867 26 A CB 0.318 19.248 19.000 -0.117 0.000 1.137 26 A HN 0.008 nan 8.150 nan 0.000 0.527 27 P HA -0.049 nan 4.420 nan 0.000 0.237 27 P C 0.503 177.541 177.300 -0.437 0.000 1.178 27 P CA 0.768 63.338 63.100 -0.883 0.000 0.766 27 P CB 0.225 31.595 31.700 -0.550 0.000 0.876 28 N N -0.808 117.665 118.700 -0.379 0.000 2.398 28 N HA 0.055 4.795 4.740 0.000 0.000 0.188 28 N C -0.124 175.286 175.510 -0.167 0.000 1.122 28 N CA 0.331 53.233 53.050 -0.246 0.000 0.866 28 N CB 0.018 38.312 38.487 -0.322 0.000 0.970 28 N HN 0.134 nan 8.380 nan 0.000 0.462 29 F N 2.294 122.217 119.950 -0.045 0.000 2.404 29 F HA 0.397 4.924 4.527 0.000 0.000 0.339 29 F C -1.763 174.022 175.800 -0.026 0.000 1.105 29 F CA -3.307 54.646 58.000 -0.077 0.000 1.087 29 F CB 0.642 39.504 39.000 -0.229 0.000 1.143 29 F HN -0.145 nan 8.300 nan 0.000 0.491 30 P HA 0.083 nan 4.420 nan 0.000 0.271 30 P C -0.851 176.446 177.300 -0.005 0.000 1.218 30 P CA -0.438 62.453 63.100 -0.348 0.000 0.780 30 P CB 0.730 31.771 31.700 -1.098 0.000 0.901 31 K N 2.234 122.588 120.400 -0.078 0.000 2.401 31 K HA 0.169 4.489 4.320 0.000 0.000 0.278 31 K C 0.981 177.490 176.600 -0.151 0.000 1.018 31 K CA -0.137 56.096 56.287 -0.090 0.000 0.981 31 K CB 0.361 32.763 32.500 -0.163 0.000 0.933 31 K HN 0.446 nan 8.250 nan 0.000 0.477 32 L N 1.498 122.600 121.223 -0.202 0.000 2.672 32 L HA 0.190 4.530 4.340 0.000 0.000 0.236 32 L C 0.691 177.514 176.870 -0.078 0.000 1.092 32 L CA -0.278 54.405 54.840 -0.262 0.000 0.887 32 L CB 0.411 42.030 42.059 -0.733 0.000 1.168 32 L HN 0.613 nan 8.230 nan 0.000 0.502 33 A N 0.835 123.644 122.820 -0.018 0.000 2.522 33 A HA 0.396 4.716 4.320 0.000 0.000 0.256 33 A C 1.428 179.016 177.584 0.006 0.000 1.086 33 A CA 0.868 52.926 52.037 0.036 0.000 0.763 33 A CB -0.380 18.636 19.000 0.026 0.000 1.024 33 A HN 0.606 nan 8.150 nan 0.000 0.502 34 G N 1.008 109.817 108.800 0.014 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 0.404 175.320 174.900 0.027 0.000 0.977 34 G CA 0.666 45.771 45.100 0.008 0.000 0.641 34 G HN 1.207 nan 8.290 nan 0.000 0.533 35 Q N 1.203 121.029 119.800 0.044 0.000 2.421 35 Q HA 0.533 4.873 4.340 0.000 0.000 0.255 35 Q C 1.123 177.183 176.000 0.100 0.000 1.013 35 Q CA 0.663 56.511 55.803 0.075 0.000 0.895 35 Q CB 0.410 29.211 28.738 0.105 0.000 1.271 35 Q HN 0.902 nan 8.270 nan 0.000 0.460 36 G N 2.119 110.990 108.800 0.118 0.000 2.380 36 G HA2 -0.011 3.949 3.960 0.000 0.000 0.242 36 G HA3 -0.011 3.949 3.960 0.000 0.000 0.242 36 G C 0.302 175.291 174.900 0.149 0.000 1.298 36 G CA 0.103 45.275 45.100 0.120 0.000 0.878 36 G HN 0.938 nan 8.290 nan 0.000 0.542 37 E N 1.710 121.970 120.200 0.099 0.000 2.077 37 E HA -0.158 4.192 4.350 0.000 0.000 0.193 37 E C 2.384 179.034 176.600 0.083 0.000 0.989 37 E CA 0.911 57.362 56.400 0.086 0.000 0.800 37 E CB 0.025 29.760 29.700 0.058 0.000 0.746 37 E HN 0.640 nan 8.360 nan 0.000 0.452 38 R N -0.712 119.838 120.500 0.082 0.000 2.092 38 R HA -0.144 4.196 4.340 0.000 0.000 0.231 38 R C 2.361 178.716 176.300 0.092 0.000 1.119 38 R CA 1.375 57.515 56.100 0.066 0.000 0.970 38 R CB -0.520 29.806 30.300 0.044 0.000 0.864 38 R HN 0.308 nan 8.270 nan 0.000 0.440 39 Y N 1.795 122.116 120.300 0.035 0.000 2.145 39 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 39 Y C 1.932 177.864 175.900 0.054 0.000 1.145 39 Y CA 1.404 59.538 58.100 0.057 0.000 1.148 39 Y CB -0.244 38.266 38.460 0.084 0.000 0.981 39 Y HN -0.084 nan 8.280 nan 0.000 0.507 40 L N -0.683 120.572 121.223 0.052 0.000 2.012 40 L HA -0.240 4.100 4.340 0.000 0.000 0.210 40 L C 2.445 179.258 176.870 -0.095 0.000 1.073 40 L CA 1.343 56.154 54.840 -0.049 0.000 0.748 40 L CB -0.797 41.299 42.059 0.062 0.000 0.891 40 L HN 0.337 nan 8.230 nan 0.000 0.431 41 L N 0.269 121.470 121.223 -0.035 0.000 2.046 41 L HA -0.234 4.106 4.340 0.000 0.000 0.208 41 L C 2.582 179.411 176.870 -0.067 0.000 1.077 41 L CA 1.827 56.649 54.840 -0.030 0.000 0.747 41 L CB -0.631 41.426 42.059 -0.002 0.000 0.896 41 L HN 0.155 nan 8.230 nan 0.000 0.432 42 K N -1.255 119.088 120.400 -0.096 0.000 2.032 42 K HA -0.229 4.091 4.320 0.000 0.000 0.209 42 K C 2.053 178.563 176.600 -0.150 0.000 1.048 42 K CA 1.668 57.892 56.287 -0.105 0.000 0.927 42 K CB -0.089 32.358 32.500 -0.088 0.000 0.712 42 K HN 0.393 nan 8.250 nan 0.000 0.441 43 Q N 0.685 120.317 119.800 -0.281 0.000 2.124 43 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 43 Q C 2.295 178.225 176.000 -0.117 0.000 0.977 43 Q CA 1.200 56.861 55.803 -0.236 0.000 0.850 43 Q CB -0.267 28.260 28.738 -0.352 0.000 0.901 43 Q HN 0.409 nan 8.270 nan 0.000 0.429 44 L N 0.500 121.664 121.223 -0.098 0.000 2.017 44 L HA -0.246 4.094 4.340 0.000 0.000 0.208 44 L C 2.571 179.423 176.870 -0.031 0.000 1.073 44 L CA 1.385 56.196 54.840 -0.048 0.000 0.745 44 L CB -0.485 41.559 42.059 -0.025 0.000 0.894 44 L HN 0.261 nan 8.230 nan 0.000 0.432 45 Q N -0.219 119.561 119.800 -0.033 0.000 2.084 45 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 45 Q C 1.865 177.856 176.000 -0.014 0.000 0.978 45 Q CA 1.651 57.442 55.803 -0.019 0.000 0.844 45 Q CB -0.126 28.602 28.738 -0.017 0.000 0.898 45 Q HN 0.480 nan 8.270 nan 0.000 0.426 46 D N 0.510 120.897 120.400 -0.022 0.000 2.117 46 D HA -0.103 4.537 4.640 0.000 0.000 0.198 46 D C 1.851 178.150 176.300 -0.002 0.000 0.982 46 D CA 0.951 54.947 54.000 -0.008 0.000 0.828 46 D CB -0.107 40.689 40.800 -0.007 0.000 0.967 46 D HN 0.242 nan 8.370 nan 0.000 0.464 47 I N 0.779 121.344 120.570 -0.008 0.000 2.252 47 I HA -0.227 3.943 4.170 0.000 0.000 0.245 47 I C 2.429 178.549 176.117 0.005 0.000 1.102 47 I CA 0.886 62.187 61.300 0.003 0.000 1.385 47 I CB -0.131 37.870 38.000 0.003 0.000 1.064 47 I HN -0.046 nan 8.210 nan 0.000 0.414 48 K N 1.567 121.967 120.400 0.001 0.000 2.032 48 K HA -0.212 4.108 4.320 0.000 0.000 0.209 48 K C 2.206 178.809 176.600 0.005 0.000 1.048 48 K CA 1.711 58.000 56.287 0.003 0.000 0.927 48 K CB -0.153 32.348 32.500 0.001 0.000 0.712 48 K HN 0.275 nan 8.250 nan 0.000 0.441 49 A N 0.469 123.292 122.820 0.005 0.000 1.902 49 A HA -0.044 4.276 4.320 0.000 0.000 0.217 49 A C 2.319 179.908 177.584 0.009 0.000 1.181 49 A CA 1.799 53.840 52.037 0.007 0.000 0.623 49 A CB -0.988 18.017 19.000 0.007 0.000 0.818 49 A HN 0.570 nan 8.150 nan 0.000 0.443 50 G N -1.620 107.186 108.800 0.010 0.000 2.551 50 G HA2 0.121 4.081 3.960 0.000 0.000 0.216 50 G HA3 0.121 4.081 3.960 0.000 0.000 0.216 50 G C 1.258 176.165 174.900 0.012 0.000 1.137 50 G CA 1.071 46.178 45.100 0.013 0.000 0.798 50 G HN 0.488 nan 8.290 nan 0.000 0.536 51 S N -0.473 115.234 115.700 0.012 0.000 2.578 51 S HA 0.191 4.661 4.470 0.000 0.000 0.231 51 S C 0.779 175.386 174.600 0.011 0.000 0.994 51 S CA -0.279 57.929 58.200 0.013 0.000 0.956 51 S CB 0.663 63.873 63.200 0.016 0.000 0.870 51 S HN 0.279 nan 8.310 nan 0.000 0.494 52 T N 4.237 118.796 114.554 0.009 0.000 2.918 52 T HA 0.250 4.600 4.350 0.000 0.000 0.302 52 T C -2.838 171.867 174.700 0.008 0.000 1.045 52 T CA -1.762 60.343 62.100 0.008 0.000 1.114 52 T CB 0.275 69.147 68.868 0.007 0.000 0.965 52 T HN -0.061 nan 8.240 nan 0.000 0.540 53 P HA 0.199 nan 4.420 nan 0.000 0.261 53 P C 0.750 178.054 177.300 0.006 0.000 1.183 53 P CA 0.851 63.956 63.100 0.007 0.000 0.761 53 P CB 0.183 31.887 31.700 0.006 0.000 0.785 54 G N 2.242 111.046 108.800 0.007 0.000 2.148 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 54 G C 0.478 175.382 174.900 0.007 0.000 0.981 54 G CA -0.073 45.032 45.100 0.007 0.000 0.670 54 G HN 0.849 nan 8.290 nan 0.000 0.528 55 A N 0.410 123.235 122.820 0.008 0.000 2.531 55 A HA 0.548 4.868 4.320 0.000 0.000 0.236 55 A C -0.864 176.726 177.584 0.009 0.000 1.062 55 A CA -0.000 52.042 52.037 0.009 0.000 0.760 55 A CB 0.014 19.020 19.000 0.010 0.000 0.995 55 A HN 0.287 nan 8.150 nan 0.000 0.501 56 P HA 0.131 nan 4.420 nan 0.000 0.269 56 P C -0.047 177.260 177.300 0.011 0.000 1.209 56 P CA -0.282 62.824 63.100 0.010 0.000 0.776 56 P CB 0.464 32.170 31.700 0.010 0.000 0.876 57 E N 1.875 122.082 120.200 0.011 0.000 2.465 57 E HA 0.140 4.490 4.350 0.000 0.000 0.260 57 E C 0.708 177.317 176.600 0.014 0.000 0.980 57 E CA 0.386 56.793 56.400 0.012 0.000 0.927 57 E CB -0.585 29.121 29.700 0.011 0.000 0.934 57 E HN 0.765 nan 8.360 nan 0.000 0.459 58 G N 2.446 111.256 108.800 0.016 0.000 2.175 58 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 58 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 58 G C 0.155 175.069 174.900 0.023 0.000 0.982 58 G CA 0.022 45.134 45.100 0.020 0.000 0.641 58 G HN 0.550 nan 8.290 nan 0.000 0.527 59 V N 1.465 121.390 119.914 0.019 0.000 2.530 59 V HA 0.570 4.690 4.120 0.000 0.000 0.282 59 V C 1.730 177.836 176.094 0.020 0.000 1.048 59 V CA 1.155 63.466 62.300 0.019 0.000 0.997 59 V CB 0.454 32.286 31.823 0.015 0.000 0.987 59 V HN 1.972 nan 8.190 nan 0.000 0.477 60 G N 5.270 114.084 108.800 0.023 0.000 2.596 60 G HA2 -0.317 3.643 3.960 0.000 0.000 0.295 60 G HA3 -0.317 3.643 3.960 0.000 0.000 0.295 60 G C 0.113 175.028 174.900 0.026 0.000 1.240 60 G CA 0.703 45.817 45.100 0.023 0.000 0.985 60 G HN 0.928 nan 8.290 nan 0.000 0.555 61 R N 0.522 121.034 120.500 0.019 0.000 2.473 61 R HA 0.517 4.857 4.340 0.000 0.000 0.303 61 R C -0.396 175.914 176.300 0.017 0.000 1.002 61 R CA -0.580 55.531 56.100 0.018 0.000 0.884 61 R CB 0.922 31.233 30.300 0.020 0.000 1.173 61 R HN 0.608 nan 8.270 nan 0.000 0.464 62 K N 4.133 124.541 120.400 0.015 0.000 2.262 62 K HA 0.267 4.587 4.320 0.000 0.000 0.282 62 K C -1.217 175.397 176.600 0.023 0.000 1.066 62 K CA -0.447 55.850 56.287 0.017 0.000 0.901 62 K CB 1.246 33.755 32.500 0.014 0.000 1.089 62 K HN 0.300 nan 8.250 nan 0.000 0.476 63 V N 7.475 127.408 119.914 0.031 0.000 2.304 63 V HA 0.121 4.241 4.120 0.000 0.000 0.278 63 V C 1.121 177.238 176.094 0.039 0.000 1.018 63 V CA -0.553 61.774 62.300 0.046 0.000 0.814 63 V CB 1.094 32.954 31.823 0.062 0.000 1.021 63 V HN 0.911 nan 8.190 nan 0.000 0.440 64 L N 2.421 123.667 121.223 0.038 0.000 2.079 64 L HA -0.169 4.171 4.340 0.000 0.000 0.210 64 L C 2.151 179.040 176.870 0.032 0.000 1.081 64 L CA 1.572 56.431 54.840 0.032 0.000 0.752 64 L CB -0.082 41.996 42.059 0.031 0.000 0.896 64 L HN 0.632 nan 8.230 nan 0.000 0.433 65 E N -0.689 119.538 120.200 0.045 0.000 2.338 65 E HA -0.138 4.212 4.350 0.000 0.000 0.197 65 E C 1.590 178.190 176.600 -0.000 0.000 1.007 65 E CA 0.920 57.339 56.400 0.032 0.000 0.849 65 E CB -0.006 29.731 29.700 0.062 0.000 0.774 65 E HN 0.471 nan 8.360 nan 0.000 0.506 66 M N 0.048 119.655 119.600 0.012 0.000 2.405 66 M HA 0.116 4.596 4.480 0.000 0.000 0.292 66 M C -0.140 176.166 176.300 0.010 0.000 1.111 66 M CA -0.066 55.239 55.300 0.007 0.000 0.979 66 M CB 0.702 33.317 32.600 0.024 0.000 1.426 66 M HN -0.207 nan 8.290 nan 0.000 0.509 67 T N 1.562 116.123 114.554 0.011 0.000 2.800 67 T HA 0.078 4.428 4.350 0.000 0.000 0.283 67 T C 1.299 176.004 174.700 0.007 0.000 0.999 67 T CA 1.656 63.762 62.100 0.010 0.000 1.176 67 T CB 0.241 69.115 68.868 0.011 0.000 0.973 67 T HN 0.808 nan 8.240 nan 0.000 0.519 68 G N 3.562 112.367 108.800 0.007 0.000 2.220 68 G HA2 -0.374 3.586 3.960 0.000 0.000 0.269 68 G HA3 -0.374 3.586 3.960 0.000 0.000 0.269 68 G C 1.071 175.974 174.900 0.005 0.000 0.977 68 G CA 0.720 45.823 45.100 0.006 0.000 0.634 68 G HN 0.678 nan 8.290 nan 0.000 0.539 69 M N -0.338 119.265 119.600 0.006 0.000 2.229 69 M HA 0.192 4.672 4.480 0.000 0.000 0.264 69 M C 2.318 178.624 176.300 0.009 0.000 1.063 69 M CA 1.400 56.704 55.300 0.006 0.000 1.114 69 M CB -0.165 32.439 32.600 0.007 0.000 1.387 69 M HN 0.338 nan 8.290 nan 0.000 0.420 70 L N -0.895 120.334 121.223 0.009 0.000 2.558 70 L HA -0.047 4.293 4.340 0.000 0.000 0.225 70 L C 1.359 178.233 176.870 0.006 0.000 1.128 70 L CA -0.108 54.738 54.840 0.009 0.000 0.868 70 L CB -0.558 41.507 42.059 0.009 0.000 1.006 70 L HN 0.170 nan 8.230 nan 0.000 0.454 71 D N 1.224 121.627 120.400 0.005 0.000 2.104 71 D HA -0.123 4.517 4.640 0.000 0.000 0.194 71 D C -0.502 175.799 176.300 0.002 0.000 0.994 71 D CA 1.387 55.389 54.000 0.004 0.000 0.830 71 D CB -1.156 39.646 40.800 0.003 0.000 0.959 71 D HN 0.309 nan 8.370 nan 0.000 0.452 72 P HA 0.059 nan 4.420 nan 0.000 0.249 72 P C 0.191 177.490 177.300 -0.001 0.000 1.229 72 P CA 0.194 63.294 63.100 -0.000 0.000 0.788 72 P CB 0.068 31.767 31.700 -0.001 0.000 1.072 73 L N 0.461 121.685 121.223 0.001 0.000 2.326 73 L HA 0.241 4.581 4.340 0.000 0.000 0.278 73 L C 1.196 178.067 176.870 0.001 0.000 1.092 73 L CA -0.659 54.181 54.840 0.001 0.000 0.810 73 L CB 0.885 42.947 42.059 0.005 0.000 1.153 73 L HN -0.027 nan 8.230 nan 0.000 0.439 74 S N 0.416 116.115 115.700 -0.001 0.000 2.624 74 S HA 0.084 4.554 4.470 0.000 0.000 0.263 74 S C 0.654 175.255 174.600 0.001 0.000 1.287 74 S CA -0.743 57.457 58.200 -0.001 0.000 0.990 74 S CB 1.171 64.370 63.200 -0.003 0.000 0.950 74 S HN 0.599 nan 8.310 nan 0.000 0.561 75 D N 0.432 120.833 120.400 0.001 0.000 2.149 75 D HA -0.133 4.507 4.640 0.000 0.000 0.198 75 D C 1.874 178.176 176.300 0.003 0.000 0.990 75 D CA 1.542 55.544 54.000 0.002 0.000 0.839 75 D CB -0.314 40.487 40.800 0.001 0.000 0.948 75 D HN 0.720 nan 8.370 nan 0.000 0.460 76 Q N 1.048 120.848 119.800 0.001 0.000 2.084 76 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 76 Q C 1.390 177.391 176.000 0.002 0.000 0.978 76 Q CA 1.477 57.281 55.803 0.001 0.000 0.844 76 Q CB -0.115 28.622 28.738 -0.001 0.000 0.898 76 Q HN 0.104 nan 8.270 nan 0.000 0.426 77 D N -0.154 120.246 120.400 -0.001 0.000 2.104 77 D HA -0.171 4.469 4.640 0.000 0.000 0.194 77 D C 1.884 178.190 176.300 0.009 0.000 0.994 77 D CA 1.300 55.299 54.000 -0.002 0.000 0.830 77 D CB -0.237 40.560 40.800 -0.004 0.000 0.959 77 D HN 0.322 nan 8.370 nan 0.000 0.452 78 L N 0.856 122.087 121.223 0.013 0.000 2.042 78 L HA -0.168 4.172 4.340 0.000 0.000 0.210 78 L C 2.382 179.270 176.870 0.030 0.000 1.076 78 L CA 1.191 56.045 54.840 0.023 0.000 0.749 78 L CB -0.465 41.603 42.059 0.014 0.000 0.893 78 L HN 0.051 nan 8.230 nan 0.000 0.432 79 E N 0.094 120.307 120.200 0.021 0.000 2.077 79 E HA -0.213 4.137 4.350 0.000 0.000 0.193 79 E C 1.735 178.354 176.600 0.033 0.000 0.989 79 E CA 1.295 57.710 56.400 0.025 0.000 0.800 79 E CB -0.073 29.637 29.700 0.016 0.000 0.746 79 E HN 0.506 nan 8.360 nan 0.000 0.452 80 D N 0.657 121.070 120.400 0.023 0.000 2.144 80 D HA -0.102 4.538 4.640 0.000 0.000 0.200 80 D C 2.002 178.325 176.300 0.037 0.000 0.978 80 D CA 0.736 54.748 54.000 0.020 0.000 0.833 80 D CB -0.148 40.650 40.800 -0.004 0.000 0.961 80 D HN 0.191 nan 8.370 nan 0.000 0.470 81 I N 1.169 121.766 120.570 0.044 0.000 2.252 81 I HA -0.234 3.936 4.170 0.000 0.000 0.245 81 I C 2.481 178.705 176.117 0.178 0.000 1.102 81 I CA 0.932 62.282 61.300 0.084 0.000 1.385 81 I CB -0.171 37.895 38.000 0.110 0.000 1.064 81 I HN -0.083 nan 8.210 nan 0.000 0.414 82 A N 0.777 123.685 122.820 0.146 0.000 1.883 82 A HA -0.210 4.110 4.320 0.000 0.000 0.217 82 A C 2.539 180.198 177.584 0.125 0.000 1.186 82 A CA 2.020 54.146 52.037 0.149 0.000 0.624 82 A CB -0.929 18.123 19.000 0.086 0.000 0.822 82 A HN 0.434 nan 8.150 nan 0.000 0.444 83 A N -1.483 121.387 122.820 0.084 0.000 1.902 83 A HA -0.102 4.218 4.320 0.000 0.000 0.217 83 A C 2.136 179.746 177.584 0.044 0.000 1.181 83 A CA 1.728 53.800 52.037 0.057 0.000 0.623 83 A CB -0.865 18.161 19.000 0.043 0.000 0.818 83 A HN 0.777 nan 8.150 nan 0.000 0.443 84 Y N -0.478 119.772 120.300 -0.082 0.000 2.070 84 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 84 Y C 1.967 177.763 175.900 -0.174 0.000 1.148 84 Y CA 2.175 60.162 58.100 -0.188 0.000 1.125 84 Y CB -0.628 37.620 38.460 -0.353 0.000 0.975 84 Y HN 0.256 nan 8.280 nan 0.000 0.492 85 F N 0.579 120.464 119.950 -0.110 0.000 2.186 85 F HA -0.184 4.343 4.527 0.000 0.000 0.299 85 F C 2.945 178.639 175.800 -0.176 0.000 1.090 85 F CA 1.594 59.467 58.000 -0.213 0.000 1.307 85 F CB -1.222 37.754 39.000 -0.040 0.000 1.019 85 F HN 0.235 nan 8.300 nan 0.000 0.489 86 S N -0.599 115.145 115.700 0.073 0.000 2.399 86 S HA -0.200 4.270 4.470 0.000 0.000 0.231 86 S C 2.104 176.688 174.600 -0.027 0.000 1.022 86 S CA 1.226 59.448 58.200 0.038 0.000 0.983 86 S CB -1.135 62.095 63.200 0.051 0.000 0.803 86 S HN 0.417 nan 8.310 nan 0.000 0.480 87 S N 0.557 116.202 115.700 -0.092 0.000 2.481 87 S HA 0.067 4.537 4.470 0.000 0.000 0.231 87 S C 0.904 175.420 174.600 -0.140 0.000 0.996 87 S CA -0.129 58.006 58.200 -0.109 0.000 0.942 87 S CB -0.421 62.707 63.200 -0.120 0.000 0.768 87 S HN 0.435 nan 8.310 nan 0.000 0.520 88 Q N 1.781 121.464 119.800 -0.194 0.000 2.417 88 Q HA 0.323 4.663 4.340 0.000 0.000 0.241 88 Q C -0.405 175.555 176.000 -0.068 0.000 1.008 88 Q CA 0.022 55.731 55.803 -0.157 0.000 0.901 88 Q CB 0.651 29.284 28.738 -0.174 0.000 1.259 88 Q HN 0.434 nan 8.270 nan 0.000 0.489 89 K N 0.366 120.738 120.400 -0.047 0.000 2.312 89 K HA 0.328 4.648 4.320 0.000 0.000 0.287 89 K C 0.151 176.738 176.600 -0.022 0.000 1.062 89 K CA -0.144 56.127 56.287 -0.028 0.000 0.934 89 K CB 0.447 32.934 32.500 -0.022 0.000 1.027 89 K HN 0.686 nan 8.250 nan 0.000 0.478 90 G N 1.931 110.718 108.800 -0.021 0.000 2.634 90 G HA2 0.236 4.196 3.960 0.000 0.000 0.255 90 G HA3 0.236 4.196 3.960 0.000 0.000 0.255 90 G C -0.686 174.192 174.900 -0.037 0.000 1.205 90 G CA -0.489 44.594 45.100 -0.028 0.000 0.884 90 G HN 0.715 nan 8.290 nan 0.000 0.549 91 S N -1.855 113.813 115.700 -0.054 0.000 2.671 91 S HA 0.770 5.240 4.470 0.000 0.000 0.299 91 S C -1.028 173.522 174.600 -0.083 0.000 1.116 91 S CA -0.793 57.369 58.200 -0.063 0.000 0.912 91 S CB 2.154 65.320 63.200 -0.055 0.000 1.130 91 S HN 0.697 nan 8.310 nan 0.000 0.501 92 V N 0.734 120.595 119.914 -0.087 0.000 2.709 92 V HA 0.817 4.937 4.120 0.000 0.000 0.308 92 V C 0.725 176.780 176.094 -0.065 0.000 1.062 92 V CA -0.122 62.119 62.300 -0.099 0.000 0.901 92 V CB 1.563 33.285 31.823 -0.168 0.000 1.003 92 V HN 1.247 nan 8.190 nan 0.000 0.425 93 G N 1.183 109.959 108.800 -0.041 0.000 2.938 93 G HA2 0.509 4.469 3.960 0.000 0.000 0.258 93 G HA3 0.509 4.469 3.960 0.000 0.000 0.258 93 G C -1.590 173.353 174.900 0.071 0.000 1.356 93 G CA -0.632 44.486 45.100 0.030 0.000 1.052 93 G HN 0.535 nan 8.290 nan 0.000 0.550 94 Y N 0.723 121.020 120.300 -0.005 0.000 2.335 94 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 94 Y C 0.191 176.093 175.900 0.003 0.000 1.094 94 Y CA -0.962 57.137 58.100 -0.001 0.000 1.253 94 Y CB 0.967 39.433 38.460 0.010 0.000 1.203 94 Y HN 0.525 nan 8.280 nan 0.000 0.508 95 A N 5.749 128.141 122.820 -0.712 0.000 2.293 95 A HA 0.273 4.593 4.320 0.000 0.000 0.312 95 A C -0.949 176.137 177.584 -0.829 0.000 1.309 95 A CA -0.779 50.926 52.037 -0.553 0.000 0.839 95 A CB -0.121 18.726 19.000 -0.254 0.000 1.155 95 A HN 0.814 nan 8.150 nan 0.000 0.501 96 D N 4.119 124.122 120.400 -0.661 0.000 2.412 96 D HA 0.185 4.825 4.640 0.000 0.000 0.257 96 D C -1.444 174.757 176.300 -0.165 0.000 1.217 96 D CA -0.964 52.829 54.000 -0.345 0.000 0.897 96 D CB 0.971 41.747 40.800 -0.041 0.000 1.132 96 D HN 0.209 nan 8.370 nan 0.000 0.493 97 P HA -0.203 nan 4.420 nan 0.000 0.214 97 P C 0.918 178.202 177.300 -0.027 0.000 1.163 97 P CA 1.999 65.066 63.100 -0.055 0.000 0.889 97 P CB 0.090 31.781 31.700 -0.015 0.000 0.790 98 A N -1.046 121.768 122.820 -0.011 0.000 1.898 98 A HA -0.134 4.186 4.320 0.000 0.000 0.216 98 A C 2.295 179.873 177.584 -0.010 0.000 1.181 98 A CA 1.244 53.276 52.037 -0.007 0.000 0.620 98 A CB -1.588 17.413 19.000 0.002 0.000 0.819 98 A HN 0.095 nan 8.150 nan 0.000 0.442 99 L N -0.780 120.439 121.223 -0.007 0.000 2.046 99 L HA -0.197 4.143 4.340 0.000 0.000 0.208 99 L C 3.043 179.915 176.870 0.002 0.000 1.077 99 L CA 1.161 56.001 54.840 -0.000 0.000 0.747 99 L CB -0.400 41.663 42.059 0.007 0.000 0.896 99 L HN 0.461 nan 8.230 nan 0.000 0.432 100 A N -0.433 122.387 122.820 -0.000 0.000 1.969 100 A HA -0.236 4.084 4.320 0.000 0.000 0.218 100 A C 2.206 179.804 177.584 0.024 0.000 1.169 100 A CA 1.717 53.790 52.037 0.060 0.000 0.635 100 A CB -0.300 18.727 19.000 0.045 0.000 0.810 100 A HN 0.225 nan 8.150 nan 0.000 0.445 101 K N -0.081 120.307 120.400 -0.021 0.000 2.057 101 K HA -0.155 4.165 4.320 0.000 0.000 0.206 101 K C 2.140 178.677 176.600 -0.106 0.000 1.050 101 K CA 1.830 58.077 56.287 -0.067 0.000 0.935 101 K CB -0.319 32.158 32.500 -0.039 0.000 0.715 101 K HN 0.389 nan 8.250 nan 0.000 0.439 102 Q N -0.145 119.616 119.800 -0.066 0.000 2.124 102 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 102 Q C 1.898 177.843 176.000 -0.091 0.000 0.977 102 Q CA 2.246 58.011 55.803 -0.063 0.000 0.850 102 Q CB -0.949 27.771 28.738 -0.030 0.000 0.901 102 Q HN 0.369 nan 8.270 nan 0.000 0.429 103 G N 0.296 109.045 108.800 -0.085 0.000 2.422 103 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 103 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 103 G C 1.324 175.999 174.900 -0.376 0.000 1.146 103 G CA 0.807 45.856 45.100 -0.085 0.000 0.769 103 G HN 0.566 nan 8.290 nan 0.000 0.547 104 E N 0.367 120.096 120.200 -0.785 0.000 2.077 104 E HA -0.139 4.211 4.350 0.000 0.000 0.193 104 E C 2.355 178.697 176.600 -0.431 0.000 0.989 104 E CA 0.937 56.625 56.400 -1.188 0.000 0.800 104 E CB -0.108 29.072 29.700 -0.866 0.000 0.746 104 E HN 0.344 nan 8.360 nan 0.000 0.452 105 K N 0.185 120.436 120.400 -0.248 0.000 2.026 105 K HA -0.147 4.173 4.320 0.000 0.000 0.208 105 K C 2.334 178.886 176.600 -0.080 0.000 1.048 105 K CA 1.236 57.448 56.287 -0.124 0.000 0.929 105 K CB -0.159 32.288 32.500 -0.089 0.000 0.713 105 K HN 0.230 nan 8.250 nan 0.000 0.439 106 L N -0.352 120.832 121.223 -0.066 0.000 2.056 106 L HA -0.151 4.189 4.340 0.000 0.000 0.207 106 L C 2.358 179.230 176.870 0.004 0.000 1.078 106 L CA 0.913 55.739 54.840 -0.024 0.000 0.749 106 L CB -0.370 41.689 42.059 0.000 0.000 0.901 106 L HN 0.072 nan 8.230 nan 0.000 0.433 107 F N 0.700 120.575 119.950 -0.126 0.000 2.134 107 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 107 F C 2.628 178.403 175.800 -0.041 0.000 1.097 107 F CA 1.578 59.548 58.000 -0.051 0.000 1.264 107 F CB -0.010 38.993 39.000 0.006 0.000 1.001 107 F HN -0.124 nan 8.300 nan 0.000 0.479 108 R N -1.185 119.366 120.500 0.085 0.000 2.173 108 R HA 0.127 4.467 4.340 0.000 0.000 0.208 108 R C 2.136 178.417 176.300 -0.031 0.000 1.035 108 R CA 0.844 56.966 56.100 0.036 0.000 1.004 108 R CB -0.393 29.932 30.300 0.041 0.000 0.917 108 R HN 0.382 nan 8.270 nan 0.000 0.462 109 G N -0.260 108.514 108.800 -0.044 0.000 2.781 109 G HA2 0.312 4.272 3.960 0.000 0.000 0.208 109 G HA3 0.312 4.272 3.960 0.000 0.000 0.208 109 G C 0.642 175.507 174.900 -0.058 0.000 1.099 109 G CA 0.357 45.428 45.100 -0.048 0.000 0.776 109 G HN 0.480 nan 8.290 nan 0.000 0.532 110 G N 0.620 109.377 108.800 -0.071 0.000 2.601 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.261 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.261 110 G C -0.267 174.603 174.900 -0.051 0.000 1.289 110 G CA 0.125 45.181 45.100 -0.073 0.000 0.920 110 G HN 0.584 nan 8.290 nan 0.000 0.571 111 K N 0.011 120.382 120.400 -0.048 0.000 2.827 111 K HA 0.445 4.765 4.320 0.000 0.000 0.186 111 K C 1.287 177.866 176.600 -0.036 0.000 1.093 111 K CA -0.535 55.730 56.287 -0.036 0.000 0.993 111 K CB 0.796 33.278 32.500 -0.030 0.000 1.199 111 K HN 0.334 nan 8.250 nan 0.000 0.598 112 L N 0.814 122.016 121.223 -0.035 0.000 2.141 112 L HA -0.183 4.157 4.340 0.000 0.000 0.209 112 L C 1.303 178.157 176.870 -0.027 0.000 1.094 112 L CA 1.574 56.394 54.840 -0.034 0.000 0.763 112 L CB -0.246 41.793 42.059 -0.033 0.000 0.908 112 L HN 0.593 nan 8.230 nan 0.000 0.437 113 D N -1.614 118.772 120.400 -0.024 0.000 2.363 113 D HA -0.161 4.479 4.640 0.000 0.000 0.226 113 D C 1.534 177.823 176.300 -0.019 0.000 1.020 113 D CA 0.503 54.492 54.000 -0.019 0.000 0.892 113 D CB -0.097 40.693 40.800 -0.017 0.000 0.900 113 D HN 0.331 nan 8.370 nan 0.000 0.531 114 Q N -0.427 119.360 119.800 -0.021 0.000 2.219 114 Q HA 0.265 4.605 4.340 0.000 0.000 0.209 114 Q C 0.845 176.830 176.000 -0.024 0.000 0.854 114 Q CA 0.187 55.978 55.803 -0.020 0.000 0.960 114 Q CB 0.933 29.659 28.738 -0.019 0.000 1.116 114 Q HN 0.420 nan 8.270 nan 0.000 0.500 115 G N 1.945 110.729 108.800 -0.027 0.000 2.143 115 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 115 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 115 G C -0.063 174.813 174.900 -0.040 0.000 0.991 115 G CA 0.296 45.377 45.100 -0.031 0.000 0.689 115 G HN 0.342 nan 8.290 nan 0.000 0.522 116 M N 1.532 121.105 119.600 -0.045 0.000 2.101 116 M HA 0.451 4.931 4.480 0.000 0.000 0.340 116 M C -2.233 174.025 176.300 -0.070 0.000 1.057 116 M CA -2.304 52.961 55.300 -0.058 0.000 0.984 116 M CB 1.665 34.234 32.600 -0.052 0.000 1.560 116 M HN -0.030 nan 8.290 nan 0.000 0.435 117 P HA 0.207 nan 4.420 nan 0.000 0.272 117 P C -0.947 176.276 177.300 -0.127 0.000 1.230 117 P CA -0.323 62.716 63.100 -0.102 0.000 0.788 117 P CB 0.354 31.985 31.700 -0.115 0.000 0.949 118 A N 1.019 123.758 122.820 -0.134 0.000 2.448 118 A HA 0.056 4.376 4.320 0.000 0.000 0.239 118 A C 1.518 178.938 177.584 -0.273 0.000 1.080 118 A CA -0.107 51.821 52.037 -0.182 0.000 0.779 118 A CB -0.748 18.163 19.000 -0.148 0.000 1.026 118 A HN 0.701 nan 8.150 nan 0.000 0.499 119 C N -0.058 118.971 119.300 -0.453 0.000 2.468 119 C HA -0.026 4.434 4.460 0.000 0.000 0.277 119 C C 2.776 177.443 174.990 -0.539 0.000 1.400 119 C CA 1.026 59.687 59.018 -0.596 0.000 1.770 119 C CB -1.736 25.296 27.740 -1.180 0.000 1.905 119 C HN 0.983 nan 8.230 nan 0.000 0.519 120 T N -0.370 113.902 114.554 -0.471 0.000 2.915 120 T HA -0.034 4.316 4.350 0.000 0.000 0.269 120 T C 1.921 176.553 174.700 -0.113 0.000 1.071 120 T CA 1.656 63.647 62.100 -0.182 0.000 1.132 120 T CB -0.647 68.203 68.868 -0.029 0.000 0.878 120 T HN 0.522 nan 8.240 nan 0.000 0.479 121 G N -0.123 108.579 108.800 -0.163 0.000 2.448 121 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 121 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 121 G C 1.562 176.351 174.900 -0.185 0.000 1.127 121 G CA 0.987 46.005 45.100 -0.137 0.000 0.766 121 G HN 0.644 nan 8.290 nan 0.000 0.552 122 C N -1.642 117.443 119.300 -0.358 0.000 2.478 122 C HA 0.314 4.774 4.460 0.000 0.000 0.397 122 C C 1.992 176.731 174.990 -0.419 0.000 1.360 122 C CA -0.034 58.568 59.018 -0.692 0.000 2.191 122 C CB -0.423 26.437 27.740 -1.466 0.000 2.654 122 C HN 0.471 nan 8.230 nan 0.000 0.548 123 H N 1.076 120.053 119.070 -0.156 0.000 2.551 123 H HA 0.461 5.017 4.556 0.000 0.000 0.271 123 H C 1.002 176.399 175.328 0.114 0.000 0.984 123 H CA 1.153 57.212 56.048 0.018 0.000 1.164 123 H CB 0.044 29.834 29.762 0.046 0.000 1.437 123 H HN 0.502 nan 8.280 nan 0.000 0.550 124 A N 0.836 123.757 122.820 0.169 0.000 2.435 124 A HA -0.121 4.199 4.320 0.000 0.000 0.686 124 A C -1.897 175.835 177.584 0.246 0.000 0.138 124 A CA -0.276 51.856 52.037 0.157 0.000 0.024 124 A CB -1.299 17.782 19.000 0.135 0.000 3.974 124 A HN 0.129 nan 8.150 nan 0.000 0.548 125 P HA -0.122 nan 4.420 nan 0.000 0.218 125 P C 0.878 178.278 177.300 0.167 0.000 1.148 125 P CA 1.885 65.115 63.100 0.217 0.000 0.822 125 P CB -0.145 31.625 31.700 0.117 0.000 0.784 126 N N -1.751 117.002 118.700 0.088 0.000 2.251 126 N HA 0.162 4.902 4.740 0.000 0.000 0.217 126 N C 1.062 176.566 175.510 -0.011 0.000 1.124 126 N CA 0.250 53.293 53.050 -0.012 0.000 0.843 126 N CB -0.956 37.508 38.487 -0.039 0.000 1.024 126 N HN 0.092 nan 8.380 nan 0.000 0.501 127 G N -0.361 108.496 108.800 0.096 0.000 2.166 127 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 127 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 127 G C 0.544 175.502 174.900 0.096 0.000 0.986 127 G CA 0.422 45.588 45.100 0.111 0.000 0.683 127 G HN 0.414 nan 8.290 nan 0.000 0.527 128 V N 0.163 120.131 119.914 0.090 0.000 3.510 128 V HA 0.459 4.579 4.120 0.000 0.000 0.270 128 V C 1.849 178.001 176.094 0.097 0.000 1.201 128 V CA 2.289 64.632 62.300 0.072 0.000 1.166 128 V CB -0.732 31.124 31.823 0.054 0.000 0.825 128 V HN 2.282 nan 8.190 nan 0.000 0.484 129 G N 1.026 109.918 108.800 0.152 0.000 2.693 129 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 129 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 129 G C -0.275 174.711 174.900 0.143 0.000 1.354 129 G CA 0.153 45.358 45.100 0.176 0.000 0.873 129 G HN 0.767 nan 8.290 nan 0.000 0.562 130 N N -0.057 118.731 118.700 0.146 0.000 2.732 130 N HA 0.288 5.028 4.740 0.000 0.000 0.247 130 N C 0.304 175.808 175.510 -0.010 0.000 1.305 130 N CA 0.218 53.319 53.050 0.085 0.000 0.762 130 N CB 1.449 40.029 38.487 0.154 0.000 1.361 130 N HN 0.487 nan 8.380 nan 0.000 0.545 131 D N 2.056 122.461 120.400 0.008 0.000 2.183 131 D HA 0.057 4.697 4.640 0.000 0.000 0.203 131 D C 1.729 177.999 176.300 -0.050 0.000 0.969 131 D CA 0.874 54.878 54.000 0.006 0.000 0.842 131 D CB 0.405 41.229 40.800 0.041 0.000 0.957 131 D HN 0.578 nan 8.370 nan 0.000 0.484 132 L N -0.333 120.851 121.223 -0.064 0.000 2.275 132 L HA 0.026 4.366 4.340 0.000 0.000 0.215 132 L C 2.019 178.789 176.870 -0.167 0.000 1.119 132 L CA 0.881 55.670 54.840 -0.084 0.000 0.790 132 L CB -0.237 41.789 42.059 -0.054 0.000 0.919 132 L HN 0.061 nan 8.230 nan 0.000 0.443 133 A N -0.800 121.842 122.820 -0.297 0.000 2.308 133 A HA 0.403 4.723 4.320 0.000 0.000 0.217 133 A C 1.643 178.729 177.584 -0.830 0.000 1.216 133 A CA 0.637 52.332 52.037 -0.571 0.000 0.864 133 A CB 0.076 18.641 19.000 -0.724 0.000 0.902 133 A HN 0.451 nan 8.150 nan 0.000 0.499 134 G N -1.569 106.944 108.800 -0.479 0.000 2.141 134 G HA2 -0.192 3.768 3.960 0.000 0.000 0.231 134 G HA3 -0.192 3.768 3.960 0.000 0.000 0.231 134 G C -0.274 174.590 174.900 -0.060 0.000 0.984 134 G CA 0.026 44.984 45.100 -0.237 0.000 0.660 134 G HN 0.314 nan 8.290 nan 0.000 0.525 135 F N 2.317 122.263 119.950 -0.007 0.000 2.404 135 F HA 0.509 5.036 4.527 0.000 0.000 0.354 135 F C -1.428 174.324 175.800 -0.080 0.000 1.122 135 F CA -3.618 54.319 58.000 -0.104 0.000 1.080 135 F CB 1.310 40.156 39.000 -0.258 0.000 1.131 135 F HN -0.129 nan 8.300 nan 0.000 0.471 136 P HA 0.056 nan 4.420 nan 0.000 0.272 136 P C -0.491 176.830 177.300 0.034 0.000 1.223 136 P CA -0.618 62.292 63.100 -0.315 0.000 0.784 136 P CB 0.964 32.022 31.700 -1.070 0.000 0.923 137 K N 2.144 122.533 120.400 -0.017 0.000 2.451 137 K HA 0.088 4.408 4.320 0.000 0.000 0.280 137 K C 0.583 177.180 176.600 -0.004 0.000 1.020 137 K CA 0.094 56.401 56.287 0.033 0.000 1.008 137 K CB -0.129 32.384 32.500 0.021 0.000 0.917 137 K HN 0.403 nan 8.250 nan 0.000 0.478 138 L N 3.242 124.473 121.223 0.012 0.000 2.577 138 L HA 0.230 4.570 4.340 0.000 0.000 0.225 138 L C 1.259 178.097 176.870 -0.053 0.000 1.053 138 L CA -0.140 54.682 54.840 -0.030 0.000 0.866 138 L CB 0.067 42.090 42.059 -0.060 0.000 1.132 138 L HN 0.808 nan 8.230 nan 0.000 0.486 139 G N -0.233 108.528 108.800 -0.065 0.000 2.353 139 G HA2 0.319 4.279 3.960 0.000 0.000 0.239 139 G HA3 0.319 4.279 3.960 0.000 0.000 0.239 139 G C 1.116 175.961 174.900 -0.091 0.000 1.295 139 G CA 0.506 45.536 45.100 -0.117 0.000 0.884 139 G HN 0.453 nan 8.290 nan 0.000 0.537 140 G N 0.696 109.427 108.800 -0.114 0.000 2.179 140 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 140 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 140 G C 0.639 175.462 174.900 -0.127 0.000 0.977 140 G CA 0.822 45.858 45.100 -0.107 0.000 0.641 140 G HN 1.034 nan 8.290 nan 0.000 0.533 141 Q N 1.444 121.190 119.800 -0.090 0.000 2.395 141 Q HA 0.336 4.676 4.340 0.000 0.000 0.271 141 Q C 0.622 176.608 176.000 -0.023 0.000 1.026 141 Q CA -0.153 55.611 55.803 -0.066 0.000 0.900 141 Q CB 0.192 28.965 28.738 0.058 0.000 1.266 141 Q HN 0.477 nan 8.270 nan 0.000 0.430 142 H N 2.470 121.586 119.070 0.076 0.000 3.034 142 H HA 0.008 4.564 4.556 0.000 0.000 0.324 142 H C 0.678 176.073 175.328 0.113 0.000 1.015 142 H CA 0.645 56.744 56.048 0.085 0.000 1.429 142 H CB 0.850 30.664 29.762 0.086 0.000 1.429 142 H HN 0.834 nan 8.280 nan 0.000 0.585 143 A N 4.132 127.074 122.820 0.203 0.000 1.940 143 A HA -0.174 4.146 4.320 0.000 0.000 0.219 143 A C 2.420 180.074 177.584 0.117 0.000 1.176 143 A CA 1.732 53.846 52.037 0.128 0.000 0.631 143 A CB -0.596 18.460 19.000 0.094 0.000 0.814 143 A HN 0.787 nan 8.150 nan 0.000 0.446 144 A N -1.593 121.298 122.820 0.118 0.000 1.933 144 A HA -0.084 4.236 4.320 0.000 0.000 0.218 144 A C 2.130 179.769 177.584 0.092 0.000 1.175 144 A CA 1.641 53.720 52.037 0.070 0.000 0.628 144 A CB -0.726 18.286 19.000 0.021 0.000 0.814 144 A HN 0.767 nan 8.150 nan 0.000 0.444 145 Y N 0.983 121.322 120.300 0.064 0.000 2.133 145 Y HA -0.148 4.402 4.550 -0.000 0.000 0.287 145 Y C 2.624 178.562 175.900 0.063 0.000 1.134 145 Y CA 2.323 60.467 58.100 0.072 0.000 1.133 145 Y CB -0.698 37.839 38.460 0.128 0.000 0.987 145 Y HN 0.278 nan 8.280 nan 0.000 0.502 146 T N 0.943 115.537 114.554 0.066 0.000 2.720 146 T HA -0.237 4.113 4.350 0.000 0.000 0.268 146 T C 2.082 176.738 174.700 -0.073 0.000 1.037 146 T CA 1.573 63.660 62.100 -0.023 0.000 1.144 146 T CB -0.806 68.109 68.868 0.079 0.000 0.864 146 T HN 0.516 nan 8.240 nan 0.000 0.444 147 A N 1.456 124.259 122.820 -0.028 0.000 1.902 147 A HA -0.110 4.210 4.320 0.000 0.000 0.217 147 A C 2.221 179.765 177.584 -0.066 0.000 1.181 147 A CA 1.960 53.984 52.037 -0.022 0.000 0.623 147 A CB -0.539 18.463 19.000 0.003 0.000 0.818 147 A HN 0.499 nan 8.150 nan 0.000 0.443 148 K N -0.917 119.411 120.400 -0.119 0.000 2.057 148 K HA -0.208 4.112 4.320 0.000 0.000 0.207 148 K C 2.165 178.632 176.600 -0.221 0.000 1.049 148 K CA 1.562 57.758 56.287 -0.151 0.000 0.931 148 K CB -0.130 32.278 32.500 -0.153 0.000 0.714 148 K HN 0.386 nan 8.250 nan 0.000 0.440 149 Q N 0.727 120.321 119.800 -0.343 0.000 2.046 149 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 149 Q C 2.281 178.193 176.000 -0.146 0.000 0.975 149 Q CA 1.254 56.836 55.803 -0.369 0.000 0.836 149 Q CB -0.335 28.169 28.738 -0.389 0.000 0.896 149 Q HN 0.380 nan 8.270 nan 0.000 0.428 150 L N 0.290 121.523 121.223 0.017 0.000 2.083 150 L HA -0.181 4.159 4.340 0.000 0.000 0.209 150 L C 2.361 179.287 176.870 0.093 0.000 1.083 150 L CA 1.458 56.385 54.840 0.145 0.000 0.752 150 L CB -0.729 41.386 42.059 0.093 0.000 0.899 150 L HN 0.212 nan 8.230 nan 0.000 0.433 151 T N -1.115 113.446 114.554 0.012 0.000 2.746 151 T HA -0.168 4.182 4.350 0.000 0.000 0.267 151 T C 1.442 176.140 174.700 -0.004 0.000 1.039 151 T CA 1.424 63.527 62.100 0.005 0.000 1.142 151 T CB -0.234 68.623 68.868 -0.018 0.000 0.866 151 T HN 0.301 nan 8.240 nan 0.000 0.444 152 D N 0.595 120.951 120.400 -0.073 0.000 2.117 152 D HA -0.029 4.611 4.640 0.000 0.000 0.197 152 D C 1.806 178.079 176.300 -0.045 0.000 0.987 152 D CA 0.839 54.773 54.000 -0.110 0.000 0.829 152 D CB -0.400 40.262 40.800 -0.230 0.000 0.961 152 D HN 0.294 nan 8.370 nan 0.000 0.460 153 F N 1.032 120.980 119.950 -0.004 0.000 2.102 153 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 153 F C 2.505 178.308 175.800 0.005 0.000 1.105 153 F CA 0.760 58.764 58.000 0.008 0.000 1.239 153 F CB -0.558 38.450 39.000 0.012 0.000 0.991 153 F HN -0.123 nan 8.300 nan 0.000 0.474 154 R N 0.492 121.108 120.500 0.193 0.000 2.091 154 R HA -0.159 4.181 4.340 0.000 0.000 0.238 154 R C 1.536 177.879 176.300 0.072 0.000 1.136 154 R CA 1.627 57.788 56.100 0.103 0.000 0.959 154 R CB -0.147 30.195 30.300 0.069 0.000 0.856 154 R HN 0.128 nan 8.270 nan 0.000 0.437 155 E N -0.807 119.428 120.200 0.058 0.000 2.489 155 E HA 0.062 4.412 4.350 0.000 0.000 0.193 155 E C 0.856 177.480 176.600 0.041 0.000 1.057 155 E CA 0.731 57.154 56.400 0.037 0.000 0.866 155 E CB 0.617 30.328 29.700 0.018 0.000 0.916 155 E HN 0.621 nan 8.360 nan 0.000 0.500 156 G N 1.877 110.717 108.800 0.066 0.000 2.153 156 G HA2 -0.368 3.592 3.960 0.000 0.000 0.252 156 G HA3 -0.368 3.592 3.960 0.000 0.000 0.252 156 G C 0.756 175.681 174.900 0.043 0.000 0.994 156 G CA 0.661 45.802 45.100 0.068 0.000 0.698 156 G HN 0.392 nan 8.290 nan 0.000 0.521 157 N N -0.798 117.912 118.700 0.016 0.000 2.424 157 N HA 0.106 4.846 4.740 0.000 0.000 0.178 157 N C 1.127 176.613 175.510 -0.039 0.000 1.060 157 N CA 0.247 53.289 53.050 -0.013 0.000 0.901 157 N CB 0.220 38.690 38.487 -0.028 0.000 0.979 157 N HN 0.472 nan 8.380 nan 0.000 0.451 158 R N 0.781 121.240 120.500 -0.068 0.000 2.393 158 R HA 0.198 4.538 4.340 0.000 0.000 0.315 158 R C -0.304 176.049 176.300 0.088 0.000 0.952 158 R CA -0.118 55.916 56.100 -0.110 0.000 0.842 158 R CB 0.817 30.824 30.300 -0.487 0.000 1.163 158 R HN 0.041 nan 8.270 nan 0.000 0.450 159 T N -0.359 114.259 114.554 0.105 0.000 3.170 159 T HA 0.018 4.368 4.350 0.000 0.000 0.288 159 T C 0.474 175.264 174.700 0.150 0.000 0.992 159 T CA -0.460 61.727 62.100 0.145 0.000 0.909 159 T CB -0.097 68.823 68.868 0.087 0.000 1.133 159 T HN 0.647 nan 8.240 nan 0.000 0.530 160 N N 1.906 120.708 118.700 0.171 0.000 2.370 160 N HA -0.033 4.707 4.740 0.000 0.000 0.198 160 N C 0.569 176.190 175.510 0.185 0.000 1.156 160 N CA 0.300 53.437 53.050 0.145 0.000 0.839 160 N CB -0.194 38.357 38.487 0.106 0.000 0.989 160 N HN 0.572 nan 8.380 nan 0.000 0.468 161 D N -0.731 119.807 120.400 0.231 0.000 2.355 161 D HA 0.138 4.778 4.640 0.000 0.000 0.218 161 D C 1.072 177.434 176.300 0.104 0.000 1.004 161 D CA 0.513 54.611 54.000 0.163 0.000 0.880 161 D CB -0.346 40.514 40.800 0.100 0.000 0.911 161 D HN 0.348 nan 8.370 nan 0.000 0.528 162 G N 0.691 109.549 108.800 0.097 0.000 2.782 162 G HA2 -0.273 3.687 3.960 0.000 0.000 0.228 162 G HA3 -0.273 3.687 3.960 0.000 0.000 0.228 162 G C 0.089 175.021 174.900 0.053 0.000 1.372 162 G CA -0.033 45.107 45.100 0.067 0.000 0.862 162 G HN 0.071 nan 8.290 nan 0.000 0.547 163 D N 0.098 120.522 120.400 0.040 0.000 2.310 163 D HA -0.023 4.617 4.640 0.000 0.000 0.212 163 D C 2.675 178.991 176.300 0.025 0.000 0.965 163 D CA 2.055 56.074 54.000 0.031 0.000 0.879 163 D CB -0.306 40.509 40.800 0.025 0.000 0.921 163 D HN 0.741 nan 8.370 nan 0.000 0.510 164 T N -2.363 112.206 114.554 0.025 0.000 3.085 164 T HA -0.004 4.346 4.350 0.000 0.000 0.263 164 T C 1.216 175.921 174.700 0.008 0.000 1.127 164 T CA -0.020 62.090 62.100 0.016 0.000 1.103 164 T CB -0.279 68.599 68.868 0.018 0.000 0.921 164 T HN 0.113 nan 8.240 nan 0.000 0.510 165 M N -0.056 119.553 119.600 0.015 0.000 2.360 165 M HA -0.175 4.305 4.480 0.000 0.000 0.202 165 M C 0.655 176.931 176.300 -0.040 0.000 0.390 165 M CA 0.099 55.402 55.300 0.004 0.000 0.470 165 M CB -1.935 30.672 32.600 0.012 0.000 1.637 165 M HN 0.352 nan 8.290 nan 0.000 0.885 166 I N -0.616 119.922 120.570 -0.053 0.000 2.142 166 I HA -0.309 3.861 4.170 0.000 0.000 0.240 166 I C 2.432 178.436 176.117 -0.188 0.000 1.078 166 I CA 1.523 62.765 61.300 -0.097 0.000 1.343 166 I CB -0.238 37.718 38.000 -0.074 0.000 1.046 166 I HN 0.547 nan 8.210 nan 0.000 0.405 167 M N -0.142 119.262 119.600 -0.326 0.000 2.334 167 M HA -0.055 4.425 4.480 0.000 0.000 0.266 167 M C 2.339 178.371 176.300 -0.447 0.000 1.082 167 M CA 1.401 56.335 55.300 -0.610 0.000 1.141 167 M CB -0.950 30.749 32.600 -1.502 0.000 1.380 167 M HN 0.143 nan 8.290 nan 0.000 0.440 168 R N -0.512 119.849 120.500 -0.231 0.000 2.105 168 R HA -0.103 4.237 4.340 0.000 0.000 0.239 168 R C 2.240 178.523 176.300 -0.029 0.000 1.135 168 R CA 1.445 57.539 56.100 -0.010 0.000 0.967 168 R CB -0.711 29.633 30.300 0.075 0.000 0.861 168 R HN 0.470 nan 8.270 nan 0.000 0.442 169 G N 0.148 108.911 108.800 -0.061 0.000 2.402 169 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 169 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 169 G C 1.445 176.309 174.900 -0.060 0.000 1.162 169 G CA 0.435 45.506 45.100 -0.049 0.000 0.777 169 G HN 0.114 nan 8.290 nan 0.000 0.539 170 V N 1.438 121.294 119.914 -0.097 0.000 2.307 170 V HA -0.090 4.030 4.120 0.000 0.000 0.245 170 V C 3.274 179.335 176.094 -0.056 0.000 1.045 170 V CA 2.060 64.305 62.300 -0.092 0.000 1.024 170 V CB -0.665 31.079 31.823 -0.132 0.000 0.651 170 V HN 0.444 nan 8.190 nan 0.000 0.449 171 A N -0.335 122.457 122.820 -0.047 0.000 2.066 171 A HA 0.078 4.398 4.320 0.000 0.000 0.218 171 A C 2.338 179.936 177.584 0.024 0.000 1.157 171 A CA 1.399 53.444 52.037 0.014 0.000 0.670 171 A CB -0.563 18.491 19.000 0.090 0.000 0.804 171 A HN 0.557 nan 8.150 nan 0.000 0.453 172 A N -0.017 122.810 122.820 0.013 0.000 2.024 172 A HA -0.134 4.186 4.320 0.000 0.000 0.220 172 A C 1.741 179.328 177.584 0.006 0.000 1.164 172 A CA 1.630 53.675 52.037 0.014 0.000 0.643 172 A CB -0.196 18.807 19.000 0.006 0.000 0.806 172 A HN 0.306 nan 8.150 nan 0.000 0.451 173 K N -0.527 119.870 120.400 -0.004 0.000 2.404 173 K HA 0.317 4.637 4.320 0.000 0.000 0.194 173 K C -0.197 176.402 176.600 -0.003 0.000 1.023 173 K CA 0.105 56.388 56.287 -0.007 0.000 1.094 173 K CB -0.123 32.366 32.500 -0.018 0.000 0.841 173 K HN 0.451 nan 8.250 nan 0.000 0.523 174 L N 2.000 123.226 121.223 0.006 0.000 2.282 174 L HA 0.209 4.549 4.340 0.000 0.000 0.288 174 L C 0.686 177.563 176.870 0.013 0.000 1.033 174 L CA -0.685 54.162 54.840 0.011 0.000 0.807 174 L CB 1.521 43.593 42.059 0.020 0.000 1.209 174 L HN -0.015 nan 8.230 nan 0.000 0.423 175 S N 1.375 117.081 115.700 0.010 0.000 2.624 175 S HA 0.182 4.652 4.470 0.000 0.000 0.263 175 S C 0.897 175.504 174.600 0.013 0.000 1.287 175 S CA -0.697 57.509 58.200 0.010 0.000 0.990 175 S CB 0.936 64.140 63.200 0.006 0.000 0.950 175 S HN 0.598 nan 8.310 nan 0.000 0.561 176 N N 1.236 119.943 118.700 0.011 0.000 2.069 176 N HA -0.121 4.619 4.740 0.000 0.000 0.191 176 N C 1.475 176.993 175.510 0.014 0.000 1.031 176 N CA 1.479 54.536 53.050 0.012 0.000 0.852 176 N CB -0.665 37.827 38.487 0.009 0.000 1.018 176 N HN 0.667 nan 8.380 nan 0.000 0.423 177 K N 1.239 121.646 120.400 0.012 0.000 2.097 177 K HA -0.060 4.260 4.320 0.000 0.000 0.205 177 K C 1.155 177.764 176.600 0.015 0.000 1.050 177 K CA 1.128 57.422 56.287 0.012 0.000 0.938 177 K CB -0.298 32.207 32.500 0.008 0.000 0.718 177 K HN 0.090 nan 8.250 nan 0.000 0.442 178 D N 0.207 120.616 120.400 0.014 0.000 2.123 178 D HA -0.171 4.469 4.640 0.000 0.000 0.196 178 D C 1.915 178.234 176.300 0.032 0.000 0.992 178 D CA 1.319 55.330 54.000 0.018 0.000 0.833 178 D CB -0.117 40.691 40.800 0.015 0.000 0.954 178 D HN 0.268 nan 8.370 nan 0.000 0.455 179 I N 0.819 121.408 120.570 0.031 0.000 2.252 179 I HA -0.205 3.965 4.170 0.000 0.000 0.245 179 I C 2.505 178.646 176.117 0.040 0.000 1.102 179 I CA 0.929 62.253 61.300 0.039 0.000 1.385 179 I CB -0.183 37.836 38.000 0.031 0.000 1.064 179 I HN 0.009 nan 8.210 nan 0.000 0.414 180 E N 1.352 121.571 120.200 0.031 0.000 2.077 180 E HA -0.252 4.098 4.350 0.000 0.000 0.193 180 E C 2.262 178.886 176.600 0.040 0.000 0.989 180 E CA 1.395 57.815 56.400 0.033 0.000 0.800 180 E CB 0.003 29.719 29.700 0.025 0.000 0.746 180 E HN 0.478 nan 8.360 nan 0.000 0.452 181 A N 1.128 123.970 122.820 0.037 0.000 1.858 181 A HA -0.153 4.167 4.320 0.000 0.000 0.216 181 A C 2.234 179.862 177.584 0.073 0.000 1.190 181 A CA 1.209 53.270 52.037 0.040 0.000 0.617 181 A CB -0.787 18.226 19.000 0.020 0.000 0.827 181 A HN 0.310 nan 8.150 nan 0.000 0.443 182 L N -0.231 121.044 121.223 0.088 0.000 2.043 182 L HA -0.216 4.124 4.340 0.000 0.000 0.212 182 L C 2.864 179.815 176.870 0.136 0.000 1.075 182 L CA 1.687 56.618 54.840 0.150 0.000 0.752 182 L CB -0.371 41.782 42.059 0.156 0.000 0.891 182 L HN 0.342 nan 8.230 nan 0.000 0.432 183 S N -1.206 114.546 115.700 0.088 0.000 2.383 183 S HA -0.140 4.330 4.470 0.000 0.000 0.227 183 S C 2.194 176.821 174.600 0.046 0.000 1.026 183 S CA 1.245 59.484 58.200 0.064 0.000 0.981 183 S CB -0.034 63.199 63.200 0.056 0.000 0.818 183 S HN 0.321 nan 8.310 nan 0.000 0.472 184 S N 0.463 116.193 115.700 0.050 0.000 2.348 184 S HA -0.102 4.368 4.470 0.000 0.000 0.221 184 S C 1.650 176.253 174.600 0.004 0.000 1.033 184 S CA 1.223 59.436 58.200 0.022 0.000 1.010 184 S CB -0.464 62.746 63.200 0.018 0.000 0.891 184 S HN 0.639 nan 8.310 nan 0.000 0.442 185 Y N 2.116 122.361 120.300 -0.092 0.000 2.128 185 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 185 Y C 1.896 177.682 175.900 -0.190 0.000 1.154 185 Y CA 1.248 59.263 58.100 -0.142 0.000 1.149 185 Y CB -0.571 37.802 38.460 -0.145 0.000 0.976 185 Y HN 0.205 nan 8.280 nan 0.000 0.505 186 I N 0.232 120.640 120.570 -0.271 0.000 2.286 186 I HA -0.346 3.824 4.170 0.000 0.000 0.248 186 I C 2.597 178.555 176.117 -0.264 0.000 1.115 186 I CA 1.813 62.887 61.300 -0.377 0.000 1.392 186 I CB -0.488 37.418 38.000 -0.157 0.000 1.065 186 I HN 0.337 nan 8.210 nan 0.000 0.418 187 Q N 0.846 120.559 119.800 -0.145 0.000 2.170 187 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 187 Q C 1.941 177.869 176.000 -0.120 0.000 0.976 187 Q CA 1.686 57.436 55.803 -0.088 0.000 0.858 187 Q CB -0.138 28.593 28.738 -0.011 0.000 0.907 187 Q HN 0.540 nan 8.270 nan 0.000 0.433 188 G N 0.113 108.806 108.800 -0.178 0.000 3.088 188 G HA2 0.109 4.069 3.960 0.000 0.000 0.217 188 G HA3 0.109 4.069 3.960 0.000 0.000 0.217 188 G C -0.069 174.755 174.900 -0.127 0.000 1.159 188 G CA -0.405 44.609 45.100 -0.143 0.000 0.760 188 G HN 0.243 nan 8.290 nan 0.000 0.550 189 L N 2.792 123.833 121.223 -0.303 0.000 2.367 189 L HA 0.459 4.799 4.340 0.000 0.000 0.275 189 L C 0.097 176.907 176.870 -0.100 0.000 1.129 189 L CA -0.655 53.952 54.840 -0.390 0.000 0.839 189 L CB 0.268 41.877 42.059 -0.749 0.000 1.133 189 L HN 0.449 nan 8.230 nan 0.000 0.453 190 H N 0.000 118.948 119.070 -0.204 0.000 2.539 190 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 190 H CA 0.000 55.977 56.048 -0.118 0.000 1.023 190 H CB 0.000 29.708 29.762 -0.091 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496