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_D 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 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 G N 0.479 109.286 108.800 0.012 0.000 2.444 2 G HA2 0.503 4.463 3.960 -0.001 0.000 0.268 2 G HA3 0.503 4.463 3.960 -0.001 0.000 0.268 2 G C -0.840 174.068 174.900 0.014 0.000 1.203 2 G CA 0.097 45.206 45.100 0.015 0.000 0.835 2 G HN 0.724 nan 8.290 nan 0.000 0.543 3 D N 1.040 121.448 120.400 0.012 0.000 2.453 3 D HA 0.466 5.105 4.640 -0.001 0.000 0.238 3 D C 1.053 177.365 176.300 0.020 0.000 1.088 3 D CA -0.193 53.814 54.000 0.011 0.000 0.854 3 D CB 1.457 42.258 40.800 0.001 0.000 1.076 3 D HN 0.287 nan 8.370 nan 0.000 0.533 4 A N 3.927 126.770 122.820 0.037 0.000 1.902 4 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 4 A C 1.875 179.508 177.584 0.082 0.000 1.181 4 A CA 1.578 53.663 52.037 0.080 0.000 0.623 4 A CB -0.447 18.598 19.000 0.074 0.000 0.818 4 A HN 0.690 nan 8.150 nan 0.000 0.443 5 E N -0.344 119.879 120.200 0.037 0.000 2.077 5 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 5 E C 2.162 178.735 176.600 -0.046 0.000 0.989 5 E CA 1.056 57.460 56.400 0.006 0.000 0.800 5 E CB -0.255 29.445 29.700 0.001 0.000 0.746 5 E HN 0.567 nan 8.360 nan 0.000 0.452 6 A N 0.421 123.217 122.820 -0.040 0.000 1.933 6 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 6 A C 2.373 179.892 177.584 -0.109 0.000 1.175 6 A CA 1.681 53.681 52.037 -0.063 0.000 0.628 6 A CB -1.092 17.885 19.000 -0.039 0.000 0.814 6 A HN 0.439 nan 8.150 nan 0.000 0.444 7 G N -1.058 107.679 108.800 -0.105 0.000 2.422 7 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 7 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 7 G C 1.531 176.152 174.900 -0.465 0.000 1.140 7 G CA 0.979 45.977 45.100 -0.170 0.000 0.775 7 G HN 0.638 nan 8.290 nan 0.000 0.545 8 Q N 0.086 119.526 119.800 -0.600 0.000 2.197 8 Q HA -0.069 4.270 4.340 -0.001 0.000 0.207 8 Q C 2.265 177.915 176.000 -0.584 0.000 0.984 8 Q CA 1.478 56.684 55.803 -0.995 0.000 0.869 8 Q CB -0.425 28.023 28.738 -0.485 0.000 0.906 8 Q HN 0.392 nan 8.270 nan 0.000 0.426 9 G N -0.554 108.046 108.800 -0.334 0.000 3.233 9 G HA2 0.028 3.988 3.960 -0.001 0.000 0.227 9 G HA3 0.028 3.988 3.960 -0.001 0.000 0.227 9 G C 0.433 175.228 174.900 -0.174 0.000 1.175 9 G CA -0.222 44.750 45.100 -0.213 0.000 0.781 9 G HN 0.191 nan 8.290 nan 0.000 0.542 10 K N 0.288 120.562 120.400 -0.211 0.000 2.506 10 K HA 0.204 4.523 4.320 -0.001 0.000 0.204 10 K C 0.765 177.299 176.600 -0.109 0.000 1.045 10 K CA -0.008 56.200 56.287 -0.131 0.000 1.074 10 K CB 1.421 33.859 32.500 -0.104 0.000 0.842 10 K HN 0.221 nan 8.250 nan 0.000 0.514 11 V N -3.662 116.164 119.914 -0.146 0.000 3.078 11 V HA 0.399 4.518 4.120 -0.001 0.000 0.344 11 V C 1.423 177.527 176.094 0.017 0.000 1.409 11 V CA 0.011 62.282 62.300 -0.048 0.000 1.146 11 V CB 0.430 32.170 31.823 -0.139 0.000 1.126 11 V HN 0.088 nan 8.190 nan 0.000 0.513 12 A N 0.864 123.675 122.820 -0.014 0.000 1.883 12 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 12 A C 2.253 179.861 177.584 0.039 0.000 1.186 12 A CA 2.452 54.495 52.037 0.010 0.000 0.624 12 A CB -0.613 18.383 19.000 -0.008 0.000 0.822 12 A HN 0.753 nan 8.150 nan 0.000 0.444 13 V N -0.161 119.774 119.914 0.034 0.000 2.427 13 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 13 V C 2.500 178.629 176.094 0.059 0.000 1.051 13 V CA 2.360 64.680 62.300 0.033 0.000 1.048 13 V CB -0.822 31.011 31.823 0.017 0.000 0.666 13 V HN 0.736 nan 8.190 nan 0.000 0.456 14 C N 0.792 120.163 119.300 0.118 0.000 2.413 14 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 14 C C 2.788 177.908 174.990 0.217 0.000 1.265 14 C CA 0.645 59.789 59.018 0.210 0.000 1.752 14 C CB -2.075 25.861 27.740 0.328 0.000 1.998 14 C HN 0.676 nan 8.230 nan 0.000 0.489 15 G N 0.351 109.267 108.800 0.194 0.000 2.471 15 G HA2 0.080 4.039 3.960 -0.001 0.000 0.219 15 G HA3 0.080 4.039 3.960 -0.001 0.000 0.219 15 G C 1.800 176.766 174.900 0.110 0.000 1.125 15 G CA 0.823 46.033 45.100 0.184 0.000 0.775 15 G HN 0.641 nan 8.290 nan 0.000 0.548 16 A N -0.601 122.256 122.820 0.061 0.000 2.019 16 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 16 A C 2.326 179.918 177.584 0.012 0.000 1.164 16 A CA 1.774 53.830 52.037 0.032 0.000 0.644 16 A CB -0.500 18.505 19.000 0.009 0.000 0.805 16 A HN 0.432 nan 8.150 nan 0.000 0.449 17 C N -3.237 116.013 119.300 -0.084 0.000 2.478 17 C HA 0.242 4.702 4.460 -0.001 0.000 0.397 17 C C 1.973 176.896 174.990 -0.111 0.000 1.360 17 C CA 0.184 59.050 59.018 -0.253 0.000 2.191 17 C CB -0.713 26.412 27.740 -1.025 0.000 2.654 17 C HN 0.683 nan 8.230 nan 0.000 0.548 18 H N 0.873 119.940 119.070 -0.005 0.000 2.551 18 H HA 0.311 4.866 4.556 -0.001 0.000 0.271 18 H C 1.236 176.597 175.328 0.055 0.000 0.984 18 H CA 1.170 57.218 56.048 0.001 0.000 1.164 18 H CB -0.050 29.621 29.762 -0.152 0.000 1.437 18 H HN 0.585 nan 8.280 nan 0.000 0.550 19 G N 0.289 109.204 108.800 0.192 0.000 2.722 19 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.686 19 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.686 19 G C 0.821 175.860 174.900 0.231 0.000 1.282 19 G CA -0.171 45.036 45.100 0.178 0.000 0.817 19 G HN 0.115 nan 8.290 nan 0.000 0.605 20 V N 0.984 121.013 119.914 0.192 0.000 2.490 20 V HA -0.123 3.996 4.120 -0.001 0.000 0.250 20 V C 2.357 178.643 176.094 0.320 0.000 1.061 20 V CA 2.928 65.356 62.300 0.213 0.000 1.064 20 V CB -0.338 31.566 31.823 0.136 0.000 0.670 20 V HN 0.982 nan 8.190 nan 0.000 0.461 21 D N -1.141 119.437 120.400 0.296 0.000 2.363 21 D HA 0.212 4.852 4.640 -0.001 0.000 0.214 21 D C 1.476 177.997 176.300 0.369 0.000 1.093 21 D CA 0.786 54.970 54.000 0.307 0.000 0.837 21 D CB 0.395 41.290 40.800 0.158 0.000 0.948 21 D HN 0.418 nan 8.370 nan 0.000 0.507 22 G N 0.661 109.691 108.800 0.384 0.000 2.176 22 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.253 22 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.253 22 G C -0.033 174.891 174.900 0.041 0.000 0.979 22 G CA -0.238 44.918 45.100 0.094 0.000 0.641 22 G HN 0.357 nan 8.290 nan 0.000 0.530 23 N N 1.504 120.259 118.700 0.092 0.000 2.868 23 N HA 0.332 5.071 4.740 -0.001 0.000 0.252 23 N C 0.357 175.937 175.510 0.117 0.000 1.130 23 N CA 0.631 53.721 53.050 0.066 0.000 1.026 23 N CB 1.196 39.715 38.487 0.053 0.000 1.335 23 N HN 0.388 nan 8.380 nan 0.000 0.516 24 S N 2.580 118.373 115.700 0.154 0.000 2.544 24 S HA 0.074 4.543 4.470 -0.001 0.000 0.290 24 S C -1.188 173.583 174.600 0.285 0.000 1.276 24 S CA -0.756 57.586 58.200 0.237 0.000 1.075 24 S CB 0.635 64.016 63.200 0.300 0.000 0.849 24 S HN 0.370 nan 8.310 nan 0.000 0.494 25 P HA 0.244 nan 4.420 nan 0.000 0.255 25 P C -0.349 176.915 177.300 -0.061 0.000 1.248 25 P CA 0.052 63.200 63.100 0.081 0.000 0.807 25 P CB 0.002 31.737 31.700 0.059 0.000 1.150 26 A N 1.324 124.074 122.820 -0.117 0.000 2.287 26 A HA 0.564 4.884 4.320 -0.001 0.000 0.317 26 A C -1.861 175.380 177.584 -0.572 0.000 1.220 26 A CA -1.776 50.058 52.037 -0.337 0.000 0.835 26 A CB 0.957 19.706 19.000 -0.419 0.000 1.180 26 A HN -0.159 nan 8.150 nan 0.000 0.500 27 P HA -0.113 nan 4.420 nan 0.000 0.219 27 P C 0.793 177.956 177.300 -0.228 0.000 1.146 27 P CA 1.166 63.902 63.100 -0.607 0.000 0.808 27 P CB 0.269 31.782 31.700 -0.312 0.000 0.779 28 N N -1.616 116.906 118.700 -0.296 0.000 2.463 28 N HA 0.020 4.759 4.740 -0.001 0.000 0.181 28 N C -0.177 175.384 175.510 0.086 0.000 1.078 28 N CA 0.541 53.519 53.050 -0.119 0.000 0.902 28 N CB -0.112 38.225 38.487 -0.250 0.000 0.970 28 N HN 0.120 nan 8.380 nan 0.000 0.451 29 F N 2.489 122.421 119.950 -0.029 0.000 2.385 29 F HA 0.413 4.939 4.527 -0.001 0.000 0.360 29 F C -1.878 173.885 175.800 -0.062 0.000 1.122 29 F CA -3.814 54.115 58.000 -0.118 0.000 1.090 29 F CB 0.918 39.751 39.000 -0.280 0.000 1.150 29 F HN -0.181 nan 8.300 nan 0.000 0.472 30 P HA 0.055 nan 4.420 nan 0.000 0.271 30 P C -0.567 176.718 177.300 -0.024 0.000 1.218 30 P CA -0.354 62.519 63.100 -0.378 0.000 0.780 30 P CB 0.869 31.902 31.700 -1.111 0.000 0.901 31 K N 2.338 122.678 120.400 -0.100 0.000 2.401 31 K HA 0.133 4.452 4.320 -0.001 0.000 0.278 31 K C 0.993 177.494 176.600 -0.165 0.000 1.018 31 K CA -0.049 56.175 56.287 -0.104 0.000 0.981 31 K CB 0.313 32.710 32.500 -0.172 0.000 0.933 31 K HN 0.458 nan 8.250 nan 0.000 0.477 32 L N 1.615 122.695 121.223 -0.237 0.000 2.672 32 L HA 0.177 4.516 4.340 -0.001 0.000 0.236 32 L C 0.710 177.484 176.870 -0.160 0.000 1.092 32 L CA -0.246 54.395 54.840 -0.333 0.000 0.887 32 L CB 0.416 41.955 42.059 -0.867 0.000 1.168 32 L HN 0.611 nan 8.230 nan 0.000 0.502 33 A N 0.801 123.570 122.820 -0.084 0.000 2.522 33 A HA 0.395 4.715 4.320 -0.001 0.000 0.256 33 A C 1.430 179.008 177.584 -0.010 0.000 1.086 33 A CA 0.841 52.880 52.037 0.004 0.000 0.763 33 A CB -0.406 18.601 19.000 0.013 0.000 1.024 33 A HN 0.603 nan 8.150 nan 0.000 0.502 34 G N 1.061 109.862 108.800 0.002 0.000 2.179 34 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 34 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 34 G C 0.407 175.319 174.900 0.020 0.000 0.977 34 G CA 0.713 45.815 45.100 0.003 0.000 0.641 34 G HN 1.235 nan 8.290 nan 0.000 0.533 35 Q N 1.112 120.931 119.800 0.032 0.000 2.432 35 Q HA 0.529 4.868 4.340 -0.001 0.000 0.264 35 Q C 1.147 177.204 176.000 0.095 0.000 1.035 35 Q CA 0.665 56.508 55.803 0.065 0.000 0.908 35 Q CB 0.337 29.130 28.738 0.092 0.000 1.280 35 Q HN 0.929 nan 8.270 nan 0.000 0.455 36 G N 2.066 110.936 108.800 0.117 0.000 2.380 36 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.242 36 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.242 36 G C 0.276 175.264 174.900 0.148 0.000 1.298 36 G CA 0.069 45.241 45.100 0.120 0.000 0.878 36 G HN 0.937 nan 8.290 nan 0.000 0.542 37 E N 1.758 122.017 120.200 0.099 0.000 2.077 37 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 37 E C 2.455 179.108 176.600 0.088 0.000 0.989 37 E CA 0.880 57.333 56.400 0.088 0.000 0.800 37 E CB 0.031 29.765 29.700 0.057 0.000 0.746 37 E HN 0.625 nan 8.360 nan 0.000 0.452 38 R N -0.700 119.852 120.500 0.087 0.000 2.073 38 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 38 R C 2.404 178.764 176.300 0.101 0.000 1.134 38 R CA 1.660 57.804 56.100 0.074 0.000 0.952 38 R CB -0.519 29.813 30.300 0.054 0.000 0.850 38 R HN 0.313 nan 8.270 nan 0.000 0.433 39 Y N 1.512 121.839 120.300 0.046 0.000 2.145 39 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 39 Y C 1.946 177.885 175.900 0.065 0.000 1.145 39 Y CA 1.489 59.631 58.100 0.070 0.000 1.148 39 Y CB -0.308 38.210 38.460 0.096 0.000 0.981 39 Y HN -0.038 nan 8.280 nan 0.000 0.507 40 L N -0.721 120.544 121.223 0.069 0.000 2.012 40 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 40 L C 2.460 179.288 176.870 -0.071 0.000 1.073 40 L CA 1.411 56.238 54.840 -0.021 0.000 0.748 40 L CB -0.789 41.324 42.059 0.090 0.000 0.891 40 L HN 0.351 nan 8.230 nan 0.000 0.431 41 L N 0.288 121.500 121.223 -0.018 0.000 2.046 41 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 41 L C 2.557 179.395 176.870 -0.054 0.000 1.077 41 L CA 1.857 56.687 54.840 -0.017 0.000 0.747 41 L CB -0.644 41.420 42.059 0.007 0.000 0.896 41 L HN 0.154 nan 8.230 nan 0.000 0.432 42 K N -1.326 119.024 120.400 -0.083 0.000 2.057 42 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 42 K C 2.041 178.557 176.600 -0.140 0.000 1.049 42 K CA 1.492 57.723 56.287 -0.093 0.000 0.931 42 K CB -0.073 32.380 32.500 -0.077 0.000 0.714 42 K HN 0.386 nan 8.250 nan 0.000 0.440 43 Q N 0.734 120.372 119.800 -0.270 0.000 2.124 43 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 43 Q C 2.276 178.208 176.000 -0.112 0.000 0.977 43 Q CA 1.161 56.824 55.803 -0.234 0.000 0.850 43 Q CB -0.253 28.270 28.738 -0.357 0.000 0.901 43 Q HN 0.402 nan 8.270 nan 0.000 0.429 44 L N 0.657 121.827 121.223 -0.088 0.000 2.017 44 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 44 L C 2.573 179.429 176.870 -0.025 0.000 1.073 44 L CA 1.184 56.001 54.840 -0.038 0.000 0.745 44 L CB -0.484 41.567 42.059 -0.013 0.000 0.894 44 L HN 0.207 nan 8.230 nan 0.000 0.432 45 Q N -0.142 119.642 119.800 -0.028 0.000 2.084 45 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 45 Q C 1.868 177.861 176.000 -0.012 0.000 0.978 45 Q CA 1.466 57.260 55.803 -0.015 0.000 0.844 45 Q CB -0.366 28.364 28.738 -0.012 0.000 0.898 45 Q HN 0.532 nan 8.270 nan 0.000 0.426 46 D N 0.428 120.816 120.400 -0.020 0.000 2.117 46 D HA -0.078 4.561 4.640 -0.001 0.000 0.198 46 D C 2.078 178.376 176.300 -0.004 0.000 0.982 46 D CA 0.755 54.749 54.000 -0.009 0.000 0.828 46 D CB -0.192 40.601 40.800 -0.011 0.000 0.967 46 D HN 0.235 nan 8.370 nan 0.000 0.464 47 I N 0.781 121.345 120.570 -0.010 0.000 2.252 47 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 47 I C 2.447 178.566 176.117 0.003 0.000 1.102 47 I CA 0.922 62.222 61.300 0.001 0.000 1.385 47 I CB -0.145 37.856 38.000 0.002 0.000 1.064 47 I HN -0.053 nan 8.210 nan 0.000 0.414 48 K N 1.493 121.893 120.400 0.001 0.000 2.032 48 K HA -0.223 4.097 4.320 -0.001 0.000 0.209 48 K C 2.175 178.777 176.600 0.004 0.000 1.048 48 K CA 1.775 58.064 56.287 0.003 0.000 0.927 48 K CB -0.154 32.348 32.500 0.003 0.000 0.712 48 K HN 0.293 nan 8.250 nan 0.000 0.441 49 A N 0.319 123.141 122.820 0.004 0.000 1.930 49 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 49 A C 2.266 179.855 177.584 0.007 0.000 1.175 49 A CA 1.660 53.700 52.037 0.005 0.000 0.627 49 A CB -0.799 18.204 19.000 0.006 0.000 0.815 49 A HN 0.557 nan 8.150 nan 0.000 0.443 50 G N -1.664 107.140 108.800 0.008 0.000 2.777 50 G HA2 0.167 4.126 3.960 -0.001 0.000 0.211 50 G HA3 0.167 4.126 3.960 -0.001 0.000 0.211 50 G C 1.163 176.069 174.900 0.009 0.000 1.149 50 G CA 1.008 46.113 45.100 0.009 0.000 0.785 50 G HN 0.467 nan 8.290 nan 0.000 0.536 51 S N -0.532 115.173 115.700 0.008 0.000 2.559 51 S HA 0.190 4.659 4.470 -0.001 0.000 0.226 51 S C 0.760 175.364 174.600 0.007 0.000 1.000 51 S CA -0.278 57.927 58.200 0.009 0.000 0.948 51 S CB 0.729 63.935 63.200 0.011 0.000 0.870 51 S HN 0.276 nan 8.310 nan 0.000 0.497 52 T N 4.115 118.672 114.554 0.006 0.000 2.913 52 T HA 0.295 4.645 4.350 -0.001 0.000 0.297 52 T C -2.877 171.826 174.700 0.005 0.000 1.029 52 T CA -1.886 60.217 62.100 0.005 0.000 1.104 52 T CB 0.339 69.210 68.868 0.005 0.000 0.964 52 T HN -0.074 nan 8.240 nan 0.000 0.532 53 P HA 0.237 nan 4.420 nan 0.000 0.264 53 P C 0.727 178.030 177.300 0.005 0.000 1.193 53 P CA 0.789 63.892 63.100 0.005 0.000 0.763 53 P CB 0.260 31.962 31.700 0.004 0.000 0.810 54 G N 2.042 110.845 108.800 0.005 0.000 2.157 54 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.248 54 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.248 54 G C 0.447 175.350 174.900 0.006 0.000 0.979 54 G CA -0.115 44.988 45.100 0.005 0.000 0.650 54 G HN 0.842 nan 8.290 nan 0.000 0.529 55 A N 0.730 123.554 122.820 0.006 0.000 2.531 55 A HA 0.569 4.888 4.320 -0.001 0.000 0.236 55 A C -0.894 176.694 177.584 0.007 0.000 1.062 55 A CA -0.010 52.031 52.037 0.007 0.000 0.760 55 A CB -0.029 18.976 19.000 0.007 0.000 0.995 55 A HN 0.288 nan 8.150 nan 0.000 0.501 56 P HA 0.141 nan 4.420 nan 0.000 0.271 56 P C -0.074 177.232 177.300 0.009 0.000 1.218 56 P CA -0.331 62.774 63.100 0.008 0.000 0.780 56 P CB 0.452 32.157 31.700 0.008 0.000 0.901 57 E N 1.400 121.605 120.200 0.009 0.000 2.384 57 E HA 0.216 4.566 4.350 -0.001 0.000 0.266 57 E C 0.899 177.506 176.600 0.012 0.000 1.012 57 E CA 0.469 56.876 56.400 0.010 0.000 0.901 57 E CB -0.383 29.322 29.700 0.009 0.000 0.967 57 E HN 0.770 nan 8.360 nan 0.000 0.435 58 G N 2.765 111.573 108.800 0.013 0.000 2.179 58 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 58 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 58 G C 0.193 175.105 174.900 0.019 0.000 0.977 58 G CA 0.177 45.287 45.100 0.017 0.000 0.641 58 G HN 0.513 nan 8.290 nan 0.000 0.533 59 V N 0.925 120.848 119.914 0.016 0.000 2.614 59 V HA 0.574 4.694 4.120 -0.001 0.000 0.291 59 V C 1.718 177.823 176.094 0.017 0.000 1.049 59 V CA 1.318 63.628 62.300 0.017 0.000 1.038 59 V CB 0.672 32.503 31.823 0.013 0.000 0.980 59 V HN 2.020 nan 8.190 nan 0.000 0.481 60 G N 5.191 114.003 108.800 0.020 0.000 2.574 60 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.286 60 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.286 60 G C 0.033 174.945 174.900 0.019 0.000 1.212 60 G CA 0.675 45.786 45.100 0.018 0.000 0.979 60 G HN 0.946 nan 8.290 nan 0.000 0.557 61 R N 0.390 120.897 120.500 0.013 0.000 2.502 61 R HA 0.526 4.865 4.340 -0.001 0.000 0.298 61 R C -0.534 175.772 176.300 0.009 0.000 1.018 61 R CA -0.599 55.506 56.100 0.009 0.000 0.899 61 R CB 1.037 31.343 30.300 0.009 0.000 1.181 61 R HN 0.610 nan 8.270 nan 0.000 0.444 62 K N 4.171 124.575 120.400 0.007 0.000 2.267 62 K HA 0.257 4.576 4.320 -0.001 0.000 0.282 62 K C -1.199 175.410 176.600 0.015 0.000 1.078 62 K CA -0.433 55.860 56.287 0.010 0.000 0.903 62 K CB 1.207 33.712 32.500 0.008 0.000 1.111 62 K HN 0.292 nan 8.250 nan 0.000 0.475 63 V N 7.627 127.555 119.914 0.023 0.000 2.293 63 V HA 0.072 4.192 4.120 -0.001 0.000 0.275 63 V C 0.903 177.014 176.094 0.029 0.000 1.021 63 V CA -0.673 61.648 62.300 0.036 0.000 0.815 63 V CB 0.766 32.619 31.823 0.050 0.000 1.025 63 V HN 0.792 nan 8.190 nan 0.000 0.448 64 L N 2.762 124.003 121.223 0.030 0.000 2.201 64 L HA 0.016 4.356 4.340 -0.001 0.000 0.212 64 L C 1.771 178.654 176.870 0.021 0.000 1.105 64 L CA 1.464 56.318 54.840 0.023 0.000 0.775 64 L CB -0.813 41.261 42.059 0.024 0.000 0.913 64 L HN 0.479 nan 8.230 nan 0.000 0.440 65 E N 0.213 120.429 120.200 0.027 0.000 2.338 65 E HA -0.043 4.306 4.350 -0.001 0.000 0.197 65 E C 1.629 178.209 176.600 -0.033 0.000 1.007 65 E CA 1.167 57.569 56.400 0.003 0.000 0.849 65 E CB -0.298 29.412 29.700 0.017 0.000 0.774 65 E HN 0.580 nan 8.360 nan 0.000 0.506 66 M N 0.148 119.740 119.600 -0.013 0.000 2.484 66 M HA 0.128 4.607 4.480 -0.001 0.000 0.307 66 M C -0.238 176.061 176.300 -0.001 0.000 1.149 66 M CA -0.082 55.211 55.300 -0.012 0.000 0.972 66 M CB 0.789 33.393 32.600 0.005 0.000 1.400 66 M HN -0.206 nan 8.290 nan 0.000 0.508 67 T N 1.366 115.920 114.554 0.001 0.000 2.822 67 T HA 0.135 4.484 4.350 -0.001 0.000 0.288 67 T C 1.288 175.989 174.700 0.002 0.000 0.991 67 T CA 1.544 63.646 62.100 0.004 0.000 1.176 67 T CB 0.426 69.297 68.868 0.005 0.000 0.951 67 T HN 0.799 nan 8.240 nan 0.000 0.526 68 G N 3.674 112.476 108.800 0.003 0.000 2.196 68 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.268 68 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.268 68 G C 1.154 176.056 174.900 0.003 0.000 0.975 68 G CA 0.516 45.617 45.100 0.003 0.000 0.648 68 G HN 0.649 nan 8.290 nan 0.000 0.538 69 M N -0.525 119.076 119.600 0.003 0.000 2.213 69 M HA 0.091 4.571 4.480 -0.001 0.000 0.263 69 M C 2.407 178.713 176.300 0.009 0.000 1.062 69 M CA 1.449 56.752 55.300 0.005 0.000 1.105 69 M CB -0.354 32.248 32.600 0.004 0.000 1.385 69 M HN 0.428 nan 8.290 nan 0.000 0.417 70 L N -1.081 120.148 121.223 0.010 0.000 2.592 70 L HA -0.038 4.301 4.340 -0.001 0.000 0.227 70 L C 1.305 178.179 176.870 0.007 0.000 1.127 70 L CA -0.200 54.647 54.840 0.011 0.000 0.884 70 L CB -0.468 41.598 42.059 0.011 0.000 1.065 70 L HN 0.127 nan 8.230 nan 0.000 0.457 71 D N 1.146 121.549 120.400 0.005 0.000 2.144 71 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 71 D C -0.470 175.831 176.300 0.002 0.000 0.984 71 D CA 1.221 55.223 54.000 0.004 0.000 0.834 71 D CB -0.968 39.834 40.800 0.003 0.000 0.955 71 D HN 0.321 nan 8.370 nan 0.000 0.465 72 P HA 0.053 nan 4.420 nan 0.000 0.245 72 P C 0.144 177.444 177.300 -0.001 0.000 1.212 72 P CA 0.266 63.365 63.100 -0.000 0.000 0.774 72 P CB 0.125 31.825 31.700 -0.001 0.000 0.999 73 L N 0.240 121.464 121.223 0.002 0.000 2.289 73 L HA 0.275 4.614 4.340 -0.001 0.000 0.285 73 L C 1.048 177.919 176.870 0.001 0.000 1.049 73 L CA -0.745 54.096 54.840 0.001 0.000 0.804 73 L CB 1.167 43.230 42.059 0.006 0.000 1.195 73 L HN -0.053 nan 8.230 nan 0.000 0.428 74 S N 0.400 116.100 115.700 -0.001 0.000 2.624 74 S HA 0.101 4.570 4.470 -0.001 0.000 0.263 74 S C 0.643 175.243 174.600 0.001 0.000 1.287 74 S CA -0.710 57.490 58.200 -0.001 0.000 0.990 74 S CB 1.140 64.338 63.200 -0.003 0.000 0.950 74 S HN 0.598 nan 8.310 nan 0.000 0.561 75 D N 0.492 120.893 120.400 0.002 0.000 2.133 75 D HA -0.155 4.484 4.640 -0.001 0.000 0.195 75 D C 1.911 178.213 176.300 0.003 0.000 0.997 75 D CA 1.859 55.861 54.000 0.003 0.000 0.840 75 D CB -0.450 40.351 40.800 0.002 0.000 0.947 75 D HN 0.735 nan 8.370 nan 0.000 0.452 76 Q N 0.772 120.573 119.800 0.001 0.000 2.119 76 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 76 Q C 1.360 177.359 176.000 -0.001 0.000 0.972 76 Q CA 1.491 57.294 55.803 0.000 0.000 0.847 76 Q CB -0.121 28.615 28.738 -0.003 0.000 0.903 76 Q HN 0.145 nan 8.270 nan 0.000 0.433 77 D N -0.122 120.276 120.400 -0.003 0.000 2.104 77 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 77 D C 1.895 178.198 176.300 0.005 0.000 0.994 77 D CA 1.299 55.296 54.000 -0.005 0.000 0.830 77 D CB -0.197 40.599 40.800 -0.006 0.000 0.959 77 D HN 0.326 nan 8.370 nan 0.000 0.452 78 L N 0.834 122.064 121.223 0.012 0.000 2.046 78 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 78 L C 2.377 179.264 176.870 0.030 0.000 1.077 78 L CA 1.123 55.977 54.840 0.023 0.000 0.747 78 L CB -0.436 41.633 42.059 0.016 0.000 0.896 78 L HN 0.019 nan 8.230 nan 0.000 0.432 79 E N 0.151 120.363 120.200 0.020 0.000 2.077 79 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 79 E C 1.746 178.364 176.600 0.029 0.000 0.989 79 E CA 1.368 57.782 56.400 0.023 0.000 0.800 79 E CB -0.093 29.616 29.700 0.015 0.000 0.746 79 E HN 0.480 nan 8.360 nan 0.000 0.452 80 D N 0.701 121.112 120.400 0.018 0.000 2.117 80 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 80 D C 1.993 178.310 176.300 0.028 0.000 0.987 80 D CA 0.821 54.829 54.000 0.014 0.000 0.829 80 D CB -0.192 40.601 40.800 -0.012 0.000 0.961 80 D HN 0.185 nan 8.370 nan 0.000 0.460 81 I N 1.124 121.711 120.570 0.028 0.000 2.226 81 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 81 I C 2.460 178.664 176.117 0.145 0.000 1.100 81 I CA 1.007 62.338 61.300 0.053 0.000 1.374 81 I CB -0.188 37.866 38.000 0.090 0.000 1.057 81 I HN -0.074 nan 8.210 nan 0.000 0.413 82 A N 0.744 123.643 122.820 0.132 0.000 1.902 82 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 82 A C 2.549 180.202 177.584 0.114 0.000 1.181 82 A CA 1.916 54.038 52.037 0.142 0.000 0.623 82 A CB -0.893 18.158 19.000 0.086 0.000 0.818 82 A HN 0.430 nan 8.150 nan 0.000 0.443 83 A N -1.361 121.505 122.820 0.077 0.000 1.902 83 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 83 A C 2.147 179.758 177.584 0.045 0.000 1.181 83 A CA 1.776 53.847 52.037 0.055 0.000 0.623 83 A CB -0.868 18.159 19.000 0.045 0.000 0.818 83 A HN 0.772 nan 8.150 nan 0.000 0.443 84 Y N -0.456 119.799 120.300 -0.076 0.000 2.070 84 Y HA -0.232 4.317 4.550 -0.001 0.000 0.280 84 Y C 1.966 177.790 175.900 -0.127 0.000 1.148 84 Y CA 1.997 59.998 58.100 -0.166 0.000 1.125 84 Y CB -0.712 37.548 38.460 -0.334 0.000 0.975 84 Y HN 0.253 nan 8.280 nan 0.000 0.492 85 F N -0.353 119.479 119.950 -0.196 0.000 2.171 85 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 85 F C 3.026 178.699 175.800 -0.212 0.000 1.090 85 F CA 1.725 59.556 58.000 -0.283 0.000 1.293 85 F CB -1.308 37.644 39.000 -0.081 0.000 1.013 85 F HN 0.107 nan 8.300 nan 0.000 0.486 86 S N -0.508 115.229 115.700 0.062 0.000 2.419 86 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 86 S C 2.230 176.814 174.600 -0.027 0.000 1.016 86 S CA 1.405 59.625 58.200 0.032 0.000 0.974 86 S CB -0.548 62.680 63.200 0.048 0.000 0.786 86 S HN 0.453 nan 8.310 nan 0.000 0.492 87 S N 0.040 115.684 115.700 -0.094 0.000 2.527 87 S HA 0.139 4.609 4.470 -0.001 0.000 0.222 87 S C 0.804 175.331 174.600 -0.121 0.000 0.985 87 S CA -0.229 57.912 58.200 -0.098 0.000 0.921 87 S CB -0.157 62.983 63.200 -0.100 0.000 0.772 87 S HN 0.398 nan 8.310 nan 0.000 0.529 88 Q N 1.661 121.362 119.800 -0.166 0.000 2.318 88 Q HA 0.336 4.675 4.340 -0.001 0.000 0.222 88 Q C -0.451 175.519 176.000 -0.051 0.000 1.003 88 Q CA -0.136 55.593 55.803 -0.124 0.000 0.936 88 Q CB 0.697 29.346 28.738 -0.148 0.000 1.204 88 Q HN 0.425 nan 8.270 nan 0.000 0.524 89 K N 0.338 120.719 120.400 -0.031 0.000 2.234 89 K HA 0.399 4.719 4.320 -0.001 0.000 0.277 89 K C -0.159 176.434 176.600 -0.013 0.000 1.038 89 K CA -0.333 55.944 56.287 -0.017 0.000 0.888 89 K CB 0.683 33.176 32.500 -0.012 0.000 1.091 89 K HN 0.701 nan 8.250 nan 0.000 0.467 90 G N 2.365 111.156 108.800 -0.015 0.000 2.406 90 G HA2 0.060 4.019 3.960 -0.001 0.000 0.251 90 G HA3 0.060 4.019 3.960 -0.001 0.000 0.251 90 G C -0.154 174.731 174.900 -0.025 0.000 1.271 90 G CA -0.520 44.566 45.100 -0.023 0.000 0.859 90 G HN 0.713 nan 8.290 nan 0.000 0.540 91 S N 0.854 116.536 115.700 -0.031 0.000 2.601 91 S HA 0.469 4.939 4.470 -0.001 0.000 0.271 91 S C 0.345 174.921 174.600 -0.039 0.000 1.305 91 S CA -0.848 57.335 58.200 -0.028 0.000 1.022 91 S CB 1.608 64.799 63.200 -0.015 0.000 0.940 91 S HN 0.493 nan 8.310 nan 0.000 0.525 92 V N 1.976 121.868 119.914 -0.036 0.000 3.003 92 V HA 0.647 4.766 4.120 -0.001 0.000 0.305 92 V C 1.154 177.243 176.094 -0.009 0.000 1.078 92 V CA 0.208 62.486 62.300 -0.037 0.000 1.083 92 V CB 0.882 32.653 31.823 -0.088 0.000 1.039 92 V HN 1.166 nan 8.190 nan 0.000 0.481 93 G N 0.634 109.444 108.800 0.017 0.000 2.816 93 G HA2 0.590 4.550 3.960 -0.001 0.000 0.288 93 G HA3 0.590 4.550 3.960 -0.001 0.000 0.288 93 G C -2.168 172.809 174.900 0.129 0.000 1.334 93 G CA -0.501 44.635 45.100 0.060 0.000 0.978 93 G HN 0.526 nan 8.290 nan 0.000 0.493 94 Y N 0.526 120.827 120.300 0.002 0.000 2.361 94 Y HA 0.652 5.201 4.550 -0.001 0.000 0.337 94 Y C 0.204 176.107 175.900 0.005 0.000 0.965 94 Y CA -1.008 57.096 58.100 0.007 0.000 1.091 94 Y CB 1.553 40.018 38.460 0.008 0.000 1.182 94 Y HN 0.768 nan 8.280 nan 0.000 0.450 95 A N 4.301 126.781 122.820 -0.567 0.000 2.340 95 A HA 0.284 4.603 4.320 -0.001 0.000 0.268 95 A C -0.649 176.534 177.584 -0.667 0.000 1.100 95 A CA -0.427 51.329 52.037 -0.468 0.000 0.803 95 A CB 0.125 18.922 19.000 -0.338 0.000 1.043 95 A HN 0.843 nan 8.150 nan 0.000 0.488 96 D N 2.176 122.425 120.400 -0.252 0.000 2.383 96 D HA 0.301 4.940 4.640 -0.001 0.000 0.252 96 D C -1.595 174.631 176.300 -0.123 0.000 1.166 96 D CA -1.246 52.680 54.000 -0.123 0.000 0.879 96 D CB 0.961 41.754 40.800 -0.011 0.000 1.164 96 D HN 0.143 nan 8.370 nan 0.000 0.462 97 P HA -0.161 nan 4.420 nan 0.000 0.215 97 P C 0.826 178.116 177.300 -0.017 0.000 1.153 97 P CA 1.537 64.609 63.100 -0.046 0.000 0.853 97 P CB 0.082 31.792 31.700 0.017 0.000 0.788 98 A N -0.674 122.144 122.820 -0.002 0.000 1.872 98 A HA -0.114 4.205 4.320 -0.001 0.000 0.214 98 A C 2.261 179.842 177.584 -0.005 0.000 1.187 98 A CA 1.260 53.297 52.037 -0.000 0.000 0.614 98 A CB -1.599 17.405 19.000 0.007 0.000 0.826 98 A HN 0.093 nan 8.150 nan 0.000 0.442 99 L N -0.660 120.560 121.223 -0.004 0.000 2.131 99 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 99 L C 2.993 179.865 176.870 0.003 0.000 1.092 99 L CA 0.930 55.770 54.840 -0.000 0.000 0.759 99 L CB -0.435 41.627 42.059 0.006 0.000 0.903 99 L HN 0.454 nan 8.230 nan 0.000 0.435 100 A N -0.535 122.289 122.820 0.005 0.000 2.015 100 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 100 A C 2.269 179.851 177.584 -0.003 0.000 1.163 100 A CA 1.108 53.179 52.037 0.058 0.000 0.646 100 A CB -0.181 18.852 19.000 0.054 0.000 0.806 100 A HN 0.166 nan 8.150 nan 0.000 0.448 101 K N -0.389 119.995 120.400 -0.026 0.000 2.057 101 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 101 K C 2.137 178.682 176.600 -0.092 0.000 1.049 101 K CA 1.784 58.038 56.287 -0.055 0.000 0.931 101 K CB -0.360 32.121 32.500 -0.032 0.000 0.714 101 K HN 0.588 nan 8.250 nan 0.000 0.440 102 Q N 0.310 120.070 119.800 -0.066 0.000 2.123 102 Q HA -0.020 4.319 4.340 -0.001 0.000 0.199 102 Q C 1.963 177.900 176.000 -0.104 0.000 0.966 102 Q CA 1.824 57.585 55.803 -0.069 0.000 0.845 102 Q CB -0.617 28.099 28.738 -0.037 0.000 0.907 102 Q HN 0.322 nan 8.270 nan 0.000 0.439 103 G N 0.367 109.105 108.800 -0.103 0.000 2.422 103 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 103 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 103 G C 1.314 175.928 174.900 -0.475 0.000 1.146 103 G CA 0.879 45.902 45.100 -0.128 0.000 0.769 103 G HN 0.561 nan 8.290 nan 0.000 0.547 104 E N 0.389 120.120 120.200 -0.782 0.000 2.077 104 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 104 E C 2.367 178.707 176.600 -0.433 0.000 0.989 104 E CA 1.014 56.744 56.400 -1.116 0.000 0.800 104 E CB -0.135 29.148 29.700 -0.694 0.000 0.746 104 E HN 0.374 nan 8.360 nan 0.000 0.452 105 K N 0.150 120.402 120.400 -0.246 0.000 2.063 105 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 105 K C 2.282 178.826 176.600 -0.094 0.000 1.048 105 K CA 1.396 57.606 56.287 -0.128 0.000 0.928 105 K CB -0.114 32.331 32.500 -0.091 0.000 0.713 105 K HN 0.216 nan 8.250 nan 0.000 0.442 106 L N -0.573 120.595 121.223 -0.091 0.000 2.072 106 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 106 L C 2.291 179.148 176.870 -0.021 0.000 1.079 106 L CA 0.900 55.712 54.840 -0.047 0.000 0.752 106 L CB -0.310 41.736 42.059 -0.022 0.000 0.906 106 L HN 0.096 nan 8.230 nan 0.000 0.436 107 F N 0.494 120.341 119.950 -0.171 0.000 2.186 107 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 107 F C 2.627 178.389 175.800 -0.064 0.000 1.090 107 F CA 1.464 59.410 58.000 -0.089 0.000 1.307 107 F CB 0.014 38.987 39.000 -0.044 0.000 1.019 107 F HN -0.124 nan 8.300 nan 0.000 0.489 108 R N -1.204 119.335 120.500 0.066 0.000 2.173 108 R HA 0.146 4.485 4.340 -0.001 0.000 0.208 108 R C 1.932 178.211 176.300 -0.035 0.000 1.035 108 R CA 0.904 57.023 56.100 0.031 0.000 1.004 108 R CB -0.246 30.076 30.300 0.036 0.000 0.917 108 R HN 0.362 nan 8.270 nan 0.000 0.462 109 G N -0.418 108.351 108.800 -0.052 0.000 3.104 109 G HA2 0.317 4.276 3.960 -0.001 0.000 0.237 109 G HA3 0.317 4.276 3.960 -0.001 0.000 0.237 109 G C 0.579 175.440 174.900 -0.064 0.000 1.035 109 G CA 0.324 45.392 45.100 -0.054 0.000 0.844 109 G HN 0.471 nan 8.290 nan 0.000 0.531 110 G N 0.819 109.572 108.800 -0.079 0.000 2.601 110 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.252 110 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.252 110 G C -0.255 174.610 174.900 -0.057 0.000 1.294 110 G CA 0.063 45.116 45.100 -0.079 0.000 0.912 110 G HN 0.547 nan 8.290 nan 0.000 0.574 111 K N -0.047 120.321 120.400 -0.053 0.000 2.753 111 K HA 0.399 4.719 4.320 -0.001 0.000 0.185 111 K C 1.072 177.649 176.600 -0.039 0.000 1.071 111 K CA -0.645 55.617 56.287 -0.041 0.000 0.999 111 K CB 1.199 33.678 32.500 -0.036 0.000 1.244 111 K HN 0.376 nan 8.250 nan 0.000 0.594 112 L N 2.020 123.220 121.223 -0.038 0.000 2.042 112 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 112 L C 1.459 178.311 176.870 -0.029 0.000 1.076 112 L CA 2.285 57.104 54.840 -0.035 0.000 0.749 112 L CB -0.090 41.950 42.059 -0.033 0.000 0.893 112 L HN 0.574 nan 8.230 nan 0.000 0.432 113 D N -2.029 118.356 120.400 -0.026 0.000 2.363 113 D HA -0.149 4.490 4.640 -0.001 0.000 0.226 113 D C 1.479 177.767 176.300 -0.021 0.000 1.020 113 D CA 0.641 54.628 54.000 -0.022 0.000 0.892 113 D CB -0.354 40.434 40.800 -0.019 0.000 0.900 113 D HN 0.552 nan 8.370 nan 0.000 0.531 114 Q N -0.579 119.206 119.800 -0.024 0.000 2.219 114 Q HA 0.317 4.657 4.340 -0.001 0.000 0.209 114 Q C 0.895 176.878 176.000 -0.027 0.000 0.854 114 Q CA 0.163 55.952 55.803 -0.023 0.000 0.960 114 Q CB 0.916 29.641 28.738 -0.023 0.000 1.116 114 Q HN 0.378 nan 8.270 nan 0.000 0.500 115 G N 1.671 110.453 108.800 -0.030 0.000 2.143 115 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.249 115 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.249 115 G C -0.047 174.827 174.900 -0.044 0.000 0.981 115 G CA 0.210 45.289 45.100 -0.034 0.000 0.665 115 G HN 0.350 nan 8.290 nan 0.000 0.528 116 M N 2.166 121.737 119.600 -0.048 0.000 2.129 116 M HA 0.443 4.923 4.480 -0.001 0.000 0.348 116 M C -2.063 174.192 176.300 -0.074 0.000 1.116 116 M CA -2.256 53.006 55.300 -0.062 0.000 1.022 116 M CB 1.725 34.290 32.600 -0.059 0.000 1.599 116 M HN 0.039 nan 8.290 nan 0.000 0.449 117 P HA 0.239 nan 4.420 nan 0.000 0.274 117 P C -0.953 176.269 177.300 -0.130 0.000 1.246 117 P CA -0.333 62.705 63.100 -0.103 0.000 0.795 117 P CB 0.569 32.201 31.700 -0.113 0.000 1.006 118 A N 0.856 123.594 122.820 -0.137 0.000 2.429 118 A HA 0.118 4.438 4.320 -0.001 0.000 0.242 118 A C 1.446 178.862 177.584 -0.278 0.000 1.088 118 A CA -0.133 51.791 52.037 -0.188 0.000 0.784 118 A CB -0.742 18.169 19.000 -0.148 0.000 1.038 118 A HN 0.687 nan 8.150 nan 0.000 0.501 119 C N -0.682 118.331 119.300 -0.478 0.000 2.634 119 C HA 0.068 4.528 4.460 -0.001 0.000 0.268 119 C C 2.642 177.291 174.990 -0.568 0.000 1.322 119 C CA 0.733 59.370 59.018 -0.635 0.000 1.737 119 C CB -1.579 25.424 27.740 -1.230 0.000 1.976 119 C HN 0.978 nan 8.230 nan 0.000 0.547 120 T N -0.570 113.721 114.554 -0.439 0.000 2.951 120 T HA -0.001 4.348 4.350 -0.001 0.000 0.268 120 T C 1.953 176.623 174.700 -0.050 0.000 1.073 120 T CA 1.713 63.747 62.100 -0.109 0.000 1.134 120 T CB -0.589 68.306 68.868 0.045 0.000 0.884 120 T HN 0.470 nan 8.240 nan 0.000 0.479 121 G N -0.006 108.734 108.800 -0.099 0.000 2.443 121 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.219 121 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.219 121 G C 1.644 176.509 174.900 -0.058 0.000 1.131 121 G CA 0.964 46.029 45.100 -0.058 0.000 0.775 121 G HN 0.630 nan 8.290 nan 0.000 0.547 122 C N -1.067 118.106 119.300 -0.212 0.000 2.520 122 C HA 0.251 4.711 4.460 -0.001 0.000 0.291 122 C C 2.139 176.990 174.990 -0.231 0.000 1.364 122 C CA 0.161 58.942 59.018 -0.395 0.000 1.781 122 C CB -0.606 26.446 27.740 -1.148 0.000 2.171 122 C HN 0.484 nan 8.230 nan 0.000 0.516 123 H N 0.941 119.973 119.070 -0.062 0.000 2.539 123 H HA 0.434 4.990 4.556 -0.001 0.000 0.269 123 H C 0.999 176.418 175.328 0.151 0.000 0.980 123 H CA 1.098 57.188 56.048 0.070 0.000 1.152 123 H CB -0.133 29.682 29.762 0.089 0.000 1.407 123 H HN 0.508 nan 8.280 nan 0.000 0.564 124 A N 0.767 123.708 122.820 0.202 0.000 2.435 124 A HA -0.120 4.200 4.320 -0.001 0.000 0.686 124 A C -1.912 175.827 177.584 0.258 0.000 0.138 124 A CA -0.286 51.858 52.037 0.179 0.000 0.024 124 A CB -1.277 17.808 19.000 0.143 0.000 3.974 124 A HN 0.130 nan 8.150 nan 0.000 0.548 125 P HA -0.110 nan 4.420 nan 0.000 0.220 125 P C 0.970 178.358 177.300 0.147 0.000 1.148 125 P CA 1.788 65.014 63.100 0.211 0.000 0.803 125 P CB -0.095 31.678 31.700 0.120 0.000 0.782 126 N N -1.671 117.077 118.700 0.079 0.000 2.235 126 N HA 0.130 4.870 4.740 -0.001 0.000 0.209 126 N C 1.113 176.609 175.510 -0.025 0.000 1.122 126 N CA 0.399 53.438 53.050 -0.018 0.000 0.845 126 N CB -0.815 37.667 38.487 -0.008 0.000 1.004 126 N HN 0.113 nan 8.380 nan 0.000 0.499 127 G N 0.128 108.973 108.800 0.076 0.000 2.162 127 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.260 127 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.260 127 G C 0.761 175.714 174.900 0.089 0.000 0.976 127 G CA 0.631 45.781 45.100 0.083 0.000 0.655 127 G HN 0.804 nan 8.290 nan 0.000 0.533 128 V N -1.710 118.255 119.914 0.085 0.000 3.380 128 V HA 0.512 4.631 4.120 -0.001 0.000 0.268 128 V C 1.797 177.946 176.094 0.091 0.000 1.168 128 V CA 1.169 63.510 62.300 0.068 0.000 1.156 128 V CB -0.765 31.090 31.823 0.052 0.000 0.785 128 V HN 2.374 nan 8.190 nan 0.000 0.487 129 G N 0.742 109.630 108.800 0.146 0.000 2.725 129 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 129 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 129 G C -0.386 174.586 174.900 0.119 0.000 1.357 129 G CA 0.047 45.242 45.100 0.159 0.000 0.866 129 G HN 1.079 nan 8.290 nan 0.000 0.548 130 N N -0.676 118.087 118.700 0.105 0.000 2.621 130 N HA 0.388 5.128 4.740 -0.001 0.000 0.271 130 N C 0.539 176.018 175.510 -0.051 0.000 1.181 130 N CA 0.369 53.433 53.050 0.024 0.000 0.805 130 N CB 1.188 39.688 38.487 0.023 0.000 1.351 130 N HN 0.631 nan 8.380 nan 0.000 0.539 131 D N 2.956 123.344 120.400 -0.020 0.000 2.144 131 D HA -0.084 4.556 4.640 -0.001 0.000 0.200 131 D C 1.556 177.819 176.300 -0.061 0.000 0.978 131 D CA 1.243 55.238 54.000 -0.009 0.000 0.833 131 D CB 0.294 41.105 40.800 0.019 0.000 0.961 131 D HN 0.576 nan 8.370 nan 0.000 0.470 132 L N -0.147 121.025 121.223 -0.086 0.000 2.275 132 L HA 0.010 4.349 4.340 -0.001 0.000 0.215 132 L C 2.268 179.025 176.870 -0.190 0.000 1.119 132 L CA 0.998 55.776 54.840 -0.104 0.000 0.790 132 L CB -0.253 41.758 42.059 -0.080 0.000 0.919 132 L HN 0.118 nan 8.230 nan 0.000 0.443 133 A N -0.731 121.877 122.820 -0.352 0.000 2.238 133 A HA 0.321 4.641 4.320 -0.001 0.000 0.210 133 A C 1.744 178.948 177.584 -0.634 0.000 1.179 133 A CA 0.620 52.256 52.037 -0.668 0.000 0.827 133 A CB -0.263 17.950 19.000 -1.313 0.000 0.856 133 A HN 0.451 nan 8.150 nan 0.000 0.488 134 G N -1.211 107.416 108.800 -0.288 0.000 2.160 134 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.251 134 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.251 134 G C -0.234 174.759 174.900 0.154 0.000 1.008 134 G CA 0.208 45.297 45.100 -0.018 0.000 0.724 134 G HN 0.301 nan 8.290 nan 0.000 0.514 135 F N 2.005 121.948 119.950 -0.011 0.000 2.421 135 F HA 0.419 4.945 4.527 -0.001 0.000 0.358 135 F C -1.149 174.589 175.800 -0.103 0.000 1.115 135 F CA -3.526 54.402 58.000 -0.120 0.000 1.160 135 F CB 0.823 39.663 39.000 -0.266 0.000 1.123 135 F HN -0.072 nan 8.300 nan 0.000 0.508 136 P HA 0.033 nan 4.420 nan 0.000 0.272 136 P C -0.348 176.977 177.300 0.042 0.000 1.223 136 P CA -0.578 62.331 63.100 -0.319 0.000 0.784 136 P CB 0.933 32.028 31.700 -1.009 0.000 0.923 137 K N 2.110 122.501 120.400 -0.014 0.000 2.451 137 K HA 0.076 4.396 4.320 -0.001 0.000 0.280 137 K C 0.566 177.171 176.600 0.008 0.000 1.020 137 K CA 0.124 56.433 56.287 0.036 0.000 1.008 137 K CB -0.103 32.408 32.500 0.018 0.000 0.917 137 K HN 0.412 nan 8.250 nan 0.000 0.478 138 L N 3.201 124.437 121.223 0.022 0.000 2.609 138 L HA 0.229 4.569 4.340 -0.001 0.000 0.230 138 L C 1.223 178.062 176.870 -0.052 0.000 1.064 138 L CA -0.208 54.619 54.840 -0.021 0.000 0.873 138 L CB 0.195 42.225 42.059 -0.049 0.000 1.139 138 L HN 0.796 nan 8.230 nan 0.000 0.490 139 G N -0.116 108.646 108.800 -0.063 0.000 2.305 139 G HA2 0.321 4.281 3.960 -0.001 0.000 0.243 139 G HA3 0.321 4.281 3.960 -0.001 0.000 0.243 139 G C 1.126 175.975 174.900 -0.086 0.000 1.288 139 G CA 0.552 45.582 45.100 -0.116 0.000 0.901 139 G HN 0.444 nan 8.290 nan 0.000 0.516 140 G N 0.832 109.571 108.800 -0.101 0.000 2.179 140 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 140 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 140 G C 0.627 175.447 174.900 -0.133 0.000 0.977 140 G CA 0.794 45.842 45.100 -0.087 0.000 0.641 140 G HN 1.024 nan 8.290 nan 0.000 0.533 141 Q N 1.413 121.149 119.800 -0.106 0.000 2.392 141 Q HA 0.358 4.698 4.340 -0.001 0.000 0.262 141 Q C 0.573 176.533 176.000 -0.067 0.000 1.003 141 Q CA -0.173 55.569 55.803 -0.102 0.000 0.888 141 Q CB 0.216 28.974 28.738 0.034 0.000 1.260 141 Q HN 0.477 nan 8.270 nan 0.000 0.435 142 H N 2.515 121.629 119.070 0.074 0.000 2.964 142 H HA 0.046 4.602 4.556 -0.001 0.000 0.328 142 H C 0.666 176.058 175.328 0.107 0.000 1.030 142 H CA 0.586 56.681 56.048 0.079 0.000 1.445 142 H CB 0.915 30.723 29.762 0.076 0.000 1.449 142 H HN 0.837 nan 8.280 nan 0.000 0.581 143 A N 4.140 127.075 122.820 0.192 0.000 1.908 143 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 143 A C 2.434 180.083 177.584 0.108 0.000 1.181 143 A CA 1.832 53.938 52.037 0.116 0.000 0.627 143 A CB -0.658 18.387 19.000 0.075 0.000 0.818 143 A HN 0.790 nan 8.150 nan 0.000 0.445 144 A N -1.456 121.431 122.820 0.110 0.000 1.902 144 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 144 A C 2.151 179.791 177.584 0.093 0.000 1.181 144 A CA 1.723 53.800 52.037 0.068 0.000 0.623 144 A CB -0.845 18.171 19.000 0.027 0.000 0.818 144 A HN 0.774 nan 8.150 nan 0.000 0.443 145 Y N 1.183 121.523 120.300 0.067 0.000 2.114 145 Y HA -0.204 4.346 4.550 -0.001 0.000 0.284 145 Y C 2.665 178.604 175.900 0.064 0.000 1.143 145 Y CA 2.476 60.623 58.100 0.078 0.000 1.135 145 Y CB -0.820 37.720 38.460 0.133 0.000 0.980 145 Y HN 0.295 nan 8.280 nan 0.000 0.499 146 T N 0.916 115.493 114.554 0.040 0.000 2.720 146 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 146 T C 2.097 176.746 174.700 -0.086 0.000 1.037 146 T CA 1.634 63.709 62.100 -0.042 0.000 1.144 146 T CB -0.870 68.041 68.868 0.071 0.000 0.864 146 T HN 0.523 nan 8.240 nan 0.000 0.444 147 A N 1.558 124.357 122.820 -0.036 0.000 1.908 147 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 147 A C 2.212 179.754 177.584 -0.070 0.000 1.181 147 A CA 2.113 54.133 52.037 -0.029 0.000 0.627 147 A CB -0.579 18.418 19.000 -0.004 0.000 0.818 147 A HN 0.529 nan 8.150 nan 0.000 0.445 148 K N -0.944 119.384 120.400 -0.120 0.000 2.057 148 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 148 K C 2.120 178.592 176.600 -0.212 0.000 1.049 148 K CA 1.574 57.773 56.287 -0.146 0.000 0.931 148 K CB -0.137 32.279 32.500 -0.140 0.000 0.714 148 K HN 0.393 nan 8.250 nan 0.000 0.440 149 Q N 0.755 120.357 119.800 -0.330 0.000 2.079 149 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 149 Q C 2.281 178.207 176.000 -0.123 0.000 0.974 149 Q CA 1.268 56.861 55.803 -0.350 0.000 0.840 149 Q CB -0.326 28.193 28.738 -0.365 0.000 0.898 149 Q HN 0.385 nan 8.270 nan 0.000 0.430 150 L N 0.292 121.525 121.223 0.017 0.000 2.083 150 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 150 L C 2.353 179.279 176.870 0.093 0.000 1.083 150 L CA 1.415 56.339 54.840 0.140 0.000 0.752 150 L CB -0.682 41.426 42.059 0.082 0.000 0.899 150 L HN 0.212 nan 8.230 nan 0.000 0.433 151 T N -1.116 113.445 114.554 0.012 0.000 2.746 151 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 151 T C 1.444 176.143 174.700 -0.002 0.000 1.039 151 T CA 1.431 63.533 62.100 0.005 0.000 1.142 151 T CB -0.215 68.642 68.868 -0.018 0.000 0.866 151 T HN 0.294 nan 8.240 nan 0.000 0.444 152 D N 0.492 120.853 120.400 -0.066 0.000 2.144 152 D HA -0.007 4.632 4.640 -0.001 0.000 0.200 152 D C 1.796 178.066 176.300 -0.049 0.000 0.978 152 D CA 0.756 54.693 54.000 -0.104 0.000 0.833 152 D CB -0.359 40.312 40.800 -0.216 0.000 0.961 152 D HN 0.292 nan 8.370 nan 0.000 0.470 153 F N 1.097 121.041 119.950 -0.010 0.000 2.134 153 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 153 F C 2.488 178.287 175.800 -0.002 0.000 1.097 153 F CA 0.703 58.703 58.000 0.000 0.000 1.264 153 F CB -0.534 38.467 39.000 0.002 0.000 1.001 153 F HN -0.125 nan 8.300 nan 0.000 0.479 154 R N 0.531 121.144 120.500 0.189 0.000 2.091 154 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 154 R C 1.620 177.962 176.300 0.069 0.000 1.136 154 R CA 1.716 57.875 56.100 0.098 0.000 0.959 154 R CB -0.168 30.170 30.300 0.063 0.000 0.856 154 R HN 0.124 nan 8.270 nan 0.000 0.437 155 E N -0.803 119.431 120.200 0.056 0.000 2.489 155 E HA 0.055 4.404 4.350 -0.001 0.000 0.193 155 E C 0.878 177.501 176.600 0.039 0.000 1.057 155 E CA 0.754 57.175 56.400 0.035 0.000 0.866 155 E CB 0.597 30.307 29.700 0.016 0.000 0.916 155 E HN 0.638 nan 8.360 nan 0.000 0.500 156 G N 1.960 110.798 108.800 0.063 0.000 2.160 156 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.251 156 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.251 156 G C 0.727 175.650 174.900 0.038 0.000 1.008 156 G CA 0.709 45.847 45.100 0.064 0.000 0.724 156 G HN 0.406 nan 8.290 nan 0.000 0.514 157 N N -0.805 117.902 118.700 0.012 0.000 2.416 157 N HA 0.075 4.815 4.740 -0.001 0.000 0.177 157 N C 1.183 176.667 175.510 -0.044 0.000 1.036 157 N CA 0.328 53.368 53.050 -0.016 0.000 0.901 157 N CB 0.208 38.676 38.487 -0.031 0.000 0.976 157 N HN 0.474 nan 8.380 nan 0.000 0.444 158 R N 0.996 121.450 120.500 -0.076 0.000 2.343 158 R HA 0.188 4.527 4.340 -0.001 0.000 0.320 158 R C -0.301 176.039 176.300 0.066 0.000 0.956 158 R CA -0.127 55.897 56.100 -0.125 0.000 0.836 158 R CB 0.822 30.827 30.300 -0.491 0.000 1.151 158 R HN 0.035 nan 8.270 nan 0.000 0.450 159 T N -0.310 114.300 114.554 0.094 0.000 3.170 159 T HA 0.021 4.370 4.350 -0.001 0.000 0.288 159 T C 0.446 175.235 174.700 0.149 0.000 0.992 159 T CA -0.470 61.715 62.100 0.142 0.000 0.909 159 T CB -0.102 68.816 68.868 0.084 0.000 1.133 159 T HN 0.651 nan 8.240 nan 0.000 0.530 160 N N 1.874 120.675 118.700 0.169 0.000 2.362 160 N HA -0.033 4.707 4.740 -0.001 0.000 0.204 160 N C 0.619 176.243 175.510 0.190 0.000 1.166 160 N CA 0.273 53.410 53.050 0.144 0.000 0.831 160 N CB -0.194 38.353 38.487 0.101 0.000 1.008 160 N HN 0.570 nan 8.380 nan 0.000 0.472 161 D N -0.664 119.881 120.400 0.242 0.000 2.363 161 D HA 0.114 4.754 4.640 -0.001 0.000 0.220 161 D C 1.085 177.447 176.300 0.103 0.000 0.994 161 D CA 0.586 54.686 54.000 0.166 0.000 0.890 161 D CB -0.381 40.470 40.800 0.085 0.000 0.906 161 D HN 0.349 nan 8.370 nan 0.000 0.530 162 G N 0.738 109.596 108.800 0.096 0.000 2.741 162 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.222 162 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.222 162 G C 0.121 175.051 174.900 0.050 0.000 1.364 162 G CA 0.025 45.165 45.100 0.066 0.000 0.866 162 G HN 0.091 nan 8.290 nan 0.000 0.555 163 D N 0.062 120.485 120.400 0.038 0.000 2.219 163 D HA -0.030 4.610 4.640 -0.001 0.000 0.205 163 D C 2.718 179.030 176.300 0.021 0.000 0.970 163 D CA 2.150 56.166 54.000 0.028 0.000 0.851 163 D CB -0.402 40.412 40.800 0.023 0.000 0.943 163 D HN 0.765 nan 8.370 nan 0.000 0.488 164 T N -2.073 112.494 114.554 0.021 0.000 3.085 164 T HA -0.027 4.323 4.350 -0.001 0.000 0.263 164 T C 1.242 175.940 174.700 -0.003 0.000 1.127 164 T CA 0.027 62.133 62.100 0.010 0.000 1.103 164 T CB -0.338 68.539 68.868 0.014 0.000 0.921 164 T HN 0.107 nan 8.240 nan 0.000 0.510 165 M N -0.227 119.374 119.600 0.002 0.000 2.302 165 M HA -0.186 4.294 4.480 -0.001 0.000 0.200 165 M C 0.692 176.953 176.300 -0.065 0.000 0.366 165 M CA 0.117 55.407 55.300 -0.016 0.000 0.440 165 M CB -1.802 30.795 32.600 -0.005 0.000 1.475 165 M HN 0.370 nan 8.290 nan 0.000 0.905 166 I N -0.648 119.872 120.570 -0.084 0.000 2.142 166 I HA -0.317 3.853 4.170 -0.001 0.000 0.240 166 I C 2.373 178.354 176.117 -0.226 0.000 1.078 166 I CA 1.503 62.722 61.300 -0.136 0.000 1.343 166 I CB -0.200 37.721 38.000 -0.133 0.000 1.046 166 I HN 0.533 nan 8.210 nan 0.000 0.405 167 M N -0.320 119.060 119.600 -0.367 0.000 2.334 167 M HA -0.035 4.444 4.480 -0.001 0.000 0.266 167 M C 2.316 178.325 176.300 -0.485 0.000 1.082 167 M CA 1.375 56.282 55.300 -0.655 0.000 1.141 167 M CB -0.951 30.715 32.600 -1.557 0.000 1.380 167 M HN 0.130 nan 8.290 nan 0.000 0.440 168 R N -0.460 119.888 120.500 -0.253 0.000 2.120 168 R HA -0.065 4.275 4.340 -0.001 0.000 0.234 168 R C 2.238 178.512 176.300 -0.044 0.000 1.123 168 R CA 1.346 57.428 56.100 -0.030 0.000 0.975 168 R CB -0.599 29.736 30.300 0.058 0.000 0.866 168 R HN 0.461 nan 8.270 nan 0.000 0.446 169 G N 0.066 108.820 108.800 -0.077 0.000 2.403 169 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.216 169 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.216 169 G C 1.426 176.283 174.900 -0.073 0.000 1.154 169 G CA 0.250 45.314 45.100 -0.061 0.000 0.784 169 G HN 0.090 nan 8.290 nan 0.000 0.538 170 V N 1.502 121.349 119.914 -0.111 0.000 2.261 170 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 170 V C 3.266 179.319 176.094 -0.069 0.000 1.047 170 V CA 2.103 64.340 62.300 -0.105 0.000 1.015 170 V CB -0.678 31.056 31.823 -0.148 0.000 0.642 170 V HN 0.434 nan 8.190 nan 0.000 0.446 171 A N -0.388 122.396 122.820 -0.059 0.000 2.119 171 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 171 A C 2.325 179.918 177.584 0.014 0.000 1.153 171 A CA 1.354 53.392 52.037 0.001 0.000 0.692 171 A CB -0.557 18.489 19.000 0.076 0.000 0.799 171 A HN 0.558 nan 8.150 nan 0.000 0.458 172 A N 0.007 122.829 122.820 0.003 0.000 2.076 172 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 172 A C 1.789 179.372 177.584 -0.001 0.000 1.160 172 A CA 1.592 53.633 52.037 0.006 0.000 0.653 172 A CB -0.198 18.801 19.000 -0.000 0.000 0.801 172 A HN 0.318 nan 8.150 nan 0.000 0.455 173 K N -0.626 119.767 120.400 -0.011 0.000 2.404 173 K HA 0.309 4.628 4.320 -0.001 0.000 0.194 173 K C -0.187 176.407 176.600 -0.010 0.000 1.023 173 K CA 0.089 56.367 56.287 -0.014 0.000 1.094 173 K CB -0.012 32.473 32.500 -0.025 0.000 0.841 173 K HN 0.441 nan 8.250 nan 0.000 0.523 174 L N 2.057 123.278 121.223 -0.002 0.000 2.295 174 L HA 0.184 4.524 4.340 -0.001 0.000 0.285 174 L C 0.742 177.615 176.870 0.005 0.000 1.035 174 L CA -0.619 54.222 54.840 0.001 0.000 0.806 174 L CB 1.520 43.584 42.059 0.009 0.000 1.214 174 L HN -0.004 nan 8.230 nan 0.000 0.426 175 S N 1.362 117.063 115.700 0.002 0.000 2.645 175 S HA 0.207 4.676 4.470 -0.001 0.000 0.266 175 S C 0.870 175.474 174.600 0.006 0.000 1.258 175 S CA -0.726 57.476 58.200 0.003 0.000 0.990 175 S CB 0.936 64.136 63.200 0.000 0.000 0.967 175 S HN 0.592 nan 8.310 nan 0.000 0.556 176 N N 1.117 119.820 118.700 0.005 0.000 2.104 176 N HA -0.112 4.627 4.740 -0.001 0.000 0.190 176 N C 1.481 176.995 175.510 0.006 0.000 1.024 176 N CA 1.443 54.496 53.050 0.006 0.000 0.853 176 N CB -0.673 37.816 38.487 0.004 0.000 1.008 176 N HN 0.686 nan 8.380 nan 0.000 0.424 177 K N 1.180 121.583 120.400 0.004 0.000 2.057 177 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 177 K C 1.155 177.759 176.600 0.006 0.000 1.049 177 K CA 1.194 57.483 56.287 0.004 0.000 0.931 177 K CB -0.192 32.309 32.500 0.001 0.000 0.714 177 K HN 0.084 nan 8.250 nan 0.000 0.440 178 D N 0.231 120.634 120.400 0.005 0.000 2.123 178 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 178 D C 1.921 178.232 176.300 0.019 0.000 0.992 178 D CA 1.342 55.346 54.000 0.007 0.000 0.833 178 D CB -0.136 40.666 40.800 0.003 0.000 0.954 178 D HN 0.274 nan 8.370 nan 0.000 0.455 179 I N 0.887 121.469 120.570 0.020 0.000 2.252 179 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 179 I C 2.509 178.643 176.117 0.028 0.000 1.102 179 I CA 0.934 62.250 61.300 0.027 0.000 1.385 179 I CB -0.180 37.833 38.000 0.021 0.000 1.064 179 I HN 0.012 nan 8.210 nan 0.000 0.414 180 E N 1.312 121.524 120.200 0.021 0.000 2.058 180 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 180 E C 2.268 178.885 176.600 0.028 0.000 0.997 180 E CA 1.500 57.913 56.400 0.021 0.000 0.801 180 E CB -0.015 29.694 29.700 0.014 0.000 0.746 180 E HN 0.487 nan 8.360 nan 0.000 0.450 181 A N 1.011 123.846 122.820 0.026 0.000 1.873 181 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 181 A C 2.235 179.855 177.584 0.060 0.000 1.186 181 A CA 1.102 53.156 52.037 0.028 0.000 0.616 181 A CB -0.739 18.265 19.000 0.008 0.000 0.823 181 A HN 0.308 nan 8.150 nan 0.000 0.442 182 L N -0.201 121.064 121.223 0.070 0.000 2.042 182 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 182 L C 2.879 179.823 176.870 0.124 0.000 1.076 182 L CA 1.691 56.609 54.840 0.130 0.000 0.749 182 L CB -0.352 41.785 42.059 0.130 0.000 0.893 182 L HN 0.347 nan 8.230 nan 0.000 0.432 183 S N -1.304 114.442 115.700 0.077 0.000 2.383 183 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 183 S C 2.158 176.780 174.600 0.037 0.000 1.026 183 S CA 1.465 59.697 58.200 0.055 0.000 0.981 183 S CB -0.137 63.090 63.200 0.045 0.000 0.818 183 S HN 0.416 nan 8.310 nan 0.000 0.472 184 S N 0.276 115.999 115.700 0.039 0.000 2.355 184 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 184 S C 1.740 176.329 174.600 -0.017 0.000 1.031 184 S CA 0.997 59.203 58.200 0.010 0.000 0.993 184 S CB -0.549 62.658 63.200 0.012 0.000 0.859 184 S HN 0.596 nan 8.310 nan 0.000 0.453 185 Y N 1.993 122.228 120.300 -0.109 0.000 2.128 185 Y HA -0.121 4.429 4.550 -0.001 0.000 0.284 185 Y C 1.888 177.652 175.900 -0.227 0.000 1.154 185 Y CA 1.825 59.824 58.100 -0.169 0.000 1.149 185 Y CB -0.556 37.810 38.460 -0.157 0.000 0.976 185 Y HN 0.310 nan 8.280 nan 0.000 0.505 186 I N 0.248 120.661 120.570 -0.262 0.000 2.286 186 I HA -0.356 3.814 4.170 -0.001 0.000 0.248 186 I C 2.633 178.576 176.117 -0.290 0.000 1.115 186 I CA 1.808 62.883 61.300 -0.374 0.000 1.392 186 I CB -0.525 37.390 38.000 -0.142 0.000 1.065 186 I HN 0.348 nan 8.210 nan 0.000 0.418 187 Q N 0.849 120.550 119.800 -0.165 0.000 2.135 187 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 187 Q C 2.057 177.983 176.000 -0.124 0.000 0.981 187 Q CA 1.881 57.623 55.803 -0.101 0.000 0.856 187 Q CB -0.230 28.495 28.738 -0.022 0.000 0.902 187 Q HN 0.569 nan 8.270 nan 0.000 0.425 188 G N 0.105 108.775 108.800 -0.216 0.000 2.880 188 G HA2 0.027 3.986 3.960 -0.001 0.000 0.209 188 G HA3 0.027 3.986 3.960 -0.001 0.000 0.209 188 G C 0.193 174.946 174.900 -0.244 0.000 1.157 188 G CA -0.352 44.641 45.100 -0.177 0.000 0.779 188 G HN 0.247 nan 8.290 nan 0.000 0.539 189 L N 2.653 123.590 121.223 -0.475 0.000 2.416 189 L HA 0.380 4.720 4.340 -0.001 0.000 0.272 189 L C 0.251 176.922 176.870 -0.333 0.000 1.161 189 L CA -0.495 53.971 54.840 -0.623 0.000 0.845 189 L CB 0.279 41.882 42.059 -0.760 0.000 1.119 189 L HN 0.469 nan 8.230 nan 0.000 0.464 190 H N 0.000 118.960 119.070 -0.183 0.000 2.539 190 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 190 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 190 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496