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 2wyf_1_H DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 0.000 177.704 177.584 0.199 0.000 1.274 1 A CA 0.000 52.111 52.037 0.123 0.000 0.836 1 A CB 0.000 19.047 19.000 0.079 0.000 0.831 2 W N 0.760 122.071 121.300 0.019 0.000 3.032 2 W HA 0.742 5.246 4.660 -0.260 0.000 0.335 2 W C -0.937 175.594 176.519 0.019 0.000 1.154 2 W CA -0.418 56.939 57.345 0.020 0.000 1.204 2 W CB 1.892 31.366 29.460 0.024 0.000 1.416 2 W HN 0.880 nan 8.180 nan 0.000 0.521 3 K N 4.192 124.121 120.400 -0.785 0.000 2.581 3 K HA 0.773 4.944 4.320 -0.248 0.000 0.249 3 K C -0.795 175.039 176.600 -1.278 0.000 0.966 3 K CA -0.040 55.813 56.287 -0.722 0.000 0.811 3 K CB 1.396 33.704 32.500 -0.320 0.000 1.223 3 K HN 0.822 nan 8.250 nan 0.000 0.438 4 G N 1.940 110.014 108.800 -1.210 0.000 2.490 4 G HA2 0.404 4.216 3.960 -0.248 0.000 0.308 4 G HA3 0.404 4.216 3.960 -0.248 0.000 0.308 4 G C -1.605 173.182 174.900 -0.189 0.000 1.286 4 G CA -0.699 43.911 45.100 -0.817 0.000 0.825 4 G HN 0.379 nan 8.290 nan 0.000 0.479 5 E N -0.680 119.549 120.200 0.048 0.000 2.244 5 E HA 0.620 4.821 4.350 -0.248 0.000 0.266 5 E C -1.000 175.734 176.600 0.223 0.000 0.914 5 E CA -0.707 55.772 56.400 0.131 0.000 0.794 5 E CB 2.624 32.357 29.700 0.055 0.000 1.210 5 E HN 0.294 nan 8.360 nan 0.000 0.414 6 V N 3.022 123.050 119.914 0.190 0.000 2.443 6 V HA 0.313 4.285 4.120 -0.248 0.000 0.293 6 V C 0.021 176.137 176.094 0.036 0.000 1.021 6 V CA -0.721 61.678 62.300 0.165 0.000 0.848 6 V CB 1.197 33.171 31.823 0.251 0.000 0.998 6 V HN 0.461 nan 8.190 nan 0.000 0.424 7 L N 3.508 124.734 121.223 0.005 0.000 2.349 7 L HA 0.434 4.625 4.340 -0.248 0.000 0.275 7 L C 1.669 178.447 176.870 -0.154 0.000 1.115 7 L CA -0.161 54.628 54.840 -0.086 0.000 0.820 7 L CB 1.184 43.218 42.059 -0.042 0.000 1.135 7 L HN 0.770 nan 8.230 nan 0.000 0.445 8 A N 2.856 125.439 122.820 -0.395 0.000 2.015 8 A HA -0.158 4.013 4.320 -0.248 0.000 0.219 8 A C 1.707 179.161 177.584 -0.216 0.000 1.163 8 A CA 1.563 53.122 52.037 -0.797 0.000 0.646 8 A CB -0.518 17.696 19.000 -1.311 0.000 0.806 8 A HN 0.925 nan 8.150 nan 0.000 0.448 9 N N -0.253 118.404 118.700 -0.072 0.000 2.398 9 N HA -0.031 4.560 4.740 -0.248 0.000 0.188 9 N C -0.201 175.384 175.510 0.126 0.000 1.122 9 N CA 0.189 53.294 53.050 0.090 0.000 0.866 9 N CB -0.572 37.930 38.487 0.024 0.000 0.970 9 N HN 0.255 nan 8.380 nan 0.000 0.462 10 N N 1.435 120.183 118.700 0.080 0.000 2.589 10 N HA 0.037 4.628 4.740 -0.248 0.000 0.232 10 N C 0.585 175.988 175.510 -0.179 0.000 1.015 10 N CA -0.228 52.809 53.050 -0.022 0.000 0.931 10 N CB 0.812 39.295 38.487 -0.006 0.000 1.150 10 N HN 0.271 nan 8.380 nan 0.000 0.512 11 E N 2.792 122.725 120.200 -0.445 0.000 2.153 11 E HA -0.151 4.050 4.350 -0.248 0.000 0.194 11 E C 1.176 177.482 176.600 -0.490 0.000 0.988 11 E CA 1.097 56.879 56.400 -1.031 0.000 0.811 11 E CB 0.143 29.311 29.700 -0.888 0.000 0.746 11 E HN 0.661 nan 8.360 nan 0.000 0.466 12 A N 0.650 123.321 122.820 -0.249 0.000 2.119 12 A HA 0.228 4.400 4.320 -0.248 0.000 0.217 12 A C 1.296 178.826 177.584 -0.092 0.000 1.153 12 A CA 1.102 53.057 52.037 -0.137 0.000 0.692 12 A CB -0.766 18.183 19.000 -0.086 0.000 0.799 12 A HN 0.492 nan 8.150 nan 0.000 0.458 13 G N -1.251 107.504 108.800 -0.075 0.000 2.750 13 G HA2 -0.062 3.749 3.960 -0.248 0.000 0.228 13 G HA3 -0.062 3.749 3.960 -0.248 0.000 0.228 13 G C -0.367 174.531 174.900 -0.005 0.000 1.367 13 G CA 0.127 45.218 45.100 -0.014 0.000 0.871 13 G HN 1.078 nan 8.290 nan 0.000 0.560 14 Q N -0.541 119.262 119.800 0.005 0.000 2.381 14 Q HA 0.594 4.785 4.340 -0.248 0.000 0.263 14 Q C 0.019 175.965 176.000 -0.090 0.000 1.030 14 Q CA -0.643 55.166 55.803 0.010 0.000 0.772 14 Q CB 1.454 30.251 28.738 0.098 0.000 1.232 14 Q HN 0.983 nan 8.270 nan 0.000 0.476 15 V N 3.949 123.812 119.914 -0.086 0.000 2.673 15 V HA 0.242 4.214 4.120 -0.248 0.000 0.303 15 V C 0.757 176.679 176.094 -0.287 0.000 1.046 15 V CA 0.581 62.791 62.300 -0.151 0.000 1.126 15 V CB 0.633 32.409 31.823 -0.079 0.000 0.934 15 V HN 0.956 nan 8.190 nan 0.000 0.487 16 T N 0.736 114.988 114.554 -0.502 0.000 2.948 16 T HA 0.309 4.510 4.350 -0.248 0.000 0.285 16 T C 1.060 175.510 174.700 -0.417 0.000 1.019 16 T CA -0.018 61.520 62.100 -0.937 0.000 1.013 16 T CB 1.570 69.603 68.868 -1.392 0.000 1.117 16 T HN 0.748 nan 8.240 nan 0.000 0.533 17 S N 0.253 115.795 115.700 -0.264 0.000 2.603 17 S HA 0.107 4.428 4.470 -0.248 0.000 0.229 17 S C 0.815 175.401 174.600 -0.023 0.000 0.972 17 S CA -0.338 57.854 58.200 -0.013 0.000 0.935 17 S CB -0.614 62.679 63.200 0.155 0.000 0.769 17 S HN 0.647 nan 8.310 nan 0.000 0.536 18 I N 2.769 123.284 120.570 -0.091 0.000 2.379 18 I HA 0.311 4.333 4.170 -0.248 0.000 0.290 18 I C -0.169 175.946 176.117 -0.003 0.000 1.063 18 I CA -1.034 60.256 61.300 -0.017 0.000 1.351 18 I CB -0.098 37.899 38.000 -0.005 0.000 1.410 18 I HN 0.197 nan 8.210 nan 0.000 0.505 19 I N 7.890 128.472 120.570 0.021 0.000 2.291 19 I HA 0.131 4.153 4.170 -0.248 0.000 0.290 19 I C -0.037 176.115 176.117 0.059 0.000 1.050 19 I CA -0.578 60.744 61.300 0.036 0.000 1.245 19 I CB 0.339 38.347 38.000 0.014 0.000 1.405 19 I HN 0.372 nan 8.210 nan 0.000 0.478 20 Y N 7.811 128.117 120.300 0.009 0.000 2.377 20 Y HA 0.264 4.667 4.550 -0.244 0.000 0.330 20 Y C 0.008 175.917 175.900 0.015 0.000 1.108 20 Y CA 0.058 58.175 58.100 0.029 0.000 1.308 20 Y CB 0.338 38.837 38.460 0.066 0.000 1.216 20 Y HN 0.536 nan 8.280 nan 0.000 0.518 21 N N 7.040 125.436 118.700 -0.506 0.000 2.335 21 N HA 0.366 4.957 4.740 -0.248 0.000 0.304 21 N C -2.946 172.327 175.510 -0.395 0.000 1.135 21 N CA -2.078 50.796 53.050 -0.292 0.000 0.817 21 N CB 1.482 39.846 38.487 -0.205 0.000 1.294 21 N HN 0.386 nan 8.380 nan 0.000 0.497 22 P HA 0.031 nan 4.420 nan 0.000 0.263 22 P C 0.872 178.089 177.300 -0.138 0.000 1.175 22 P CA 1.035 64.097 63.100 -0.065 0.000 0.761 22 P CB 0.256 31.940 31.700 -0.027 0.000 0.794 23 G N 1.951 110.696 108.800 -0.091 0.000 2.205 23 G HA2 -0.226 3.585 3.960 -0.248 0.000 0.261 23 G HA3 -0.226 3.585 3.960 -0.248 0.000 0.261 23 G C 0.029 174.842 174.900 -0.145 0.000 0.980 23 G CA -0.133 44.910 45.100 -0.095 0.000 0.632 23 G HN 0.506 nan 8.290 nan 0.000 0.533 24 D N 0.251 120.450 120.400 -0.336 0.000 2.443 24 D HA 0.416 4.908 4.640 -0.248 0.000 0.239 24 D C 0.514 176.782 176.300 -0.054 0.000 1.136 24 D CA 0.238 54.044 54.000 -0.323 0.000 0.879 24 D CB 1.587 41.980 40.800 -0.678 0.000 1.195 24 D HN 0.190 nan 8.370 nan 0.000 0.443 25 V N 3.938 123.854 119.914 0.002 0.000 2.370 25 V HA 0.383 4.354 4.120 -0.248 0.000 0.283 25 V C 0.421 176.584 176.094 0.116 0.000 1.023 25 V CA -0.712 61.632 62.300 0.074 0.000 0.857 25 V CB 0.867 32.692 31.823 0.003 0.000 0.985 25 V HN 0.361 nan 8.190 nan 0.000 0.443 26 I N 1.668 122.381 120.570 0.238 0.000 2.693 26 I HA 0.814 4.835 4.170 -0.248 0.000 0.303 26 I C -0.283 175.916 176.117 0.136 0.000 1.025 26 I CA -0.328 61.097 61.300 0.208 0.000 1.086 26 I CB 2.618 40.804 38.000 0.311 0.000 1.268 26 I HN 0.399 nan 8.210 nan 0.000 0.440 27 T N 5.694 120.289 114.554 0.069 0.000 2.829 27 T HA 0.664 4.865 4.350 -0.248 0.000 0.280 27 T C -0.336 174.394 174.700 0.049 0.000 0.999 27 T CA -0.352 61.768 62.100 0.034 0.000 0.983 27 T CB 1.373 70.231 68.868 -0.017 0.000 0.968 27 T HN 0.408 nan 8.240 nan 0.000 0.446 28 I N 2.565 123.151 120.570 0.025 0.000 2.545 28 I HA 0.613 4.634 4.170 -0.248 0.000 0.292 28 I C -0.872 175.254 176.117 0.016 0.000 1.040 28 I CA -1.159 60.150 61.300 0.015 0.000 1.068 28 I CB 2.211 40.180 38.000 -0.051 0.000 1.251 28 I HN 0.234 nan 8.210 nan 0.000 0.424 29 V N 4.340 124.272 119.914 0.030 0.000 2.588 29 V HA 0.781 4.752 4.120 -0.248 0.000 0.304 29 V C -0.266 175.829 176.094 0.002 0.000 1.042 29 V CA -0.497 61.809 62.300 0.010 0.000 0.877 29 V CB 1.796 33.634 31.823 0.025 0.000 0.996 29 V HN 0.849 nan 8.190 nan 0.000 0.425 30 A N 3.523 126.312 122.820 -0.052 0.000 2.371 30 A HA 1.031 5.202 4.320 -0.248 0.000 0.311 30 A C -0.369 177.129 177.584 -0.143 0.000 1.068 30 A CA -0.088 51.900 52.037 -0.082 0.000 0.744 30 A CB 1.784 20.681 19.000 -0.172 0.000 1.239 30 A HN 1.569 nan 8.150 nan 0.000 0.435 31 A N 0.896 123.664 122.820 -0.087 0.000 2.566 31 A HA 1.042 5.213 4.320 -0.248 0.000 0.292 31 A C 0.191 177.770 177.584 -0.010 0.000 1.112 31 A CA 0.013 51.974 52.037 -0.126 0.000 0.707 31 A CB 1.166 20.115 19.000 -0.086 0.000 1.302 31 A HN 2.873 nan 8.150 nan 0.000 0.409 32 G N -1.574 107.114 108.800 -0.186 0.000 2.362 32 G HA2 0.236 4.048 3.960 -0.248 0.000 0.517 32 G HA3 0.236 4.048 3.960 -0.248 0.000 0.517 32 G C -1.479 173.266 174.900 -0.260 0.000 1.256 32 G CA -0.316 44.705 45.100 -0.131 0.000 1.027 32 G HN 1.449 nan 8.290 nan 0.000 0.491 33 W N -0.199 121.271 121.300 0.282 0.000 2.957 33 W HA 0.760 5.304 4.660 -0.194 0.000 0.336 33 W C 0.135 176.681 176.519 0.045 0.000 1.087 33 W CA -0.074 57.400 57.345 0.213 0.000 1.235 33 W CB 2.522 32.033 29.460 0.085 0.000 1.399 33 W HN 1.394 nan 8.180 nan 0.000 0.480 34 A N 1.797 124.813 122.820 0.328 0.000 2.594 34 A HA 0.830 5.002 4.320 -0.248 0.000 0.295 34 A C -1.321 176.437 177.584 0.289 0.000 1.071 34 A CA -0.661 51.392 52.037 0.028 0.000 0.685 34 A CB 2.031 20.697 19.000 -0.556 0.000 1.285 34 A HN 0.420 nan 8.150 nan 0.000 0.405 35 S N -0.631 115.146 115.700 0.127 0.000 2.600 35 S HA 0.624 4.945 4.470 -0.248 0.000 0.300 35 S C -0.261 174.456 174.600 0.196 0.000 1.087 35 S CA -0.227 58.124 58.200 0.252 0.000 0.965 35 S CB 0.978 64.230 63.200 0.085 0.000 1.089 35 S HN 1.432 nan 8.310 nan 0.000 0.496 36 Y N 1.438 121.890 120.300 0.253 0.000 2.524 36 Y HA 0.664 5.058 4.550 -0.260 0.000 0.266 36 Y C 1.105 177.020 175.900 0.025 0.000 1.180 36 Y CA 0.099 58.267 58.100 0.112 0.000 1.244 36 Y CB -0.081 38.363 38.460 -0.026 0.000 1.125 36 Y HN 0.811 nan 8.280 nan 0.000 0.524 37 G N -0.434 108.292 108.800 -0.123 0.000 4.373 37 G HA2 -0.049 3.762 3.960 -0.248 0.000 0.195 37 G HA3 -0.049 3.762 3.960 -0.248 0.000 0.195 37 G C -2.277 172.564 174.900 -0.098 0.000 1.377 37 G CA -0.394 44.669 45.100 -0.062 0.000 0.858 37 G HN 0.234 nan 8.290 nan 0.000 0.307 38 P HA 0.211 nan 4.420 nan 0.000 0.270 38 P C 1.354 178.602 177.300 -0.086 0.000 1.227 38 P CA 1.200 64.251 63.100 -0.082 0.000 0.788 38 P CB 0.566 32.253 31.700 -0.022 0.000 0.926 39 T N -2.543 111.958 114.554 -0.089 0.000 2.881 39 T HA -0.169 4.032 4.350 -0.248 0.000 0.270 39 T C 0.851 175.436 174.700 -0.192 0.000 1.068 39 T CA 0.666 62.697 62.100 -0.115 0.000 1.131 39 T CB -0.541 68.268 68.868 -0.099 0.000 0.871 39 T HN 0.458 nan 8.240 nan 0.000 0.479 40 Q N 1.377 121.011 119.800 -0.277 0.000 2.289 40 Q HA 0.221 4.413 4.340 -0.248 0.000 0.273 40 Q C -0.770 174.795 176.000 -0.725 0.000 1.029 40 Q CA 0.035 55.505 55.803 -0.556 0.000 0.896 40 Q CB 0.434 28.743 28.738 -0.715 0.000 1.182 40 Q HN 0.271 nan 8.270 nan 0.000 0.385 41 K N 2.979 123.020 120.400 -0.598 0.000 2.098 41 K HA 0.442 4.613 4.320 -0.248 0.000 0.258 41 K C -1.224 175.215 176.600 -0.268 0.000 0.973 41 K CA -0.239 55.903 56.287 -0.243 0.000 0.898 41 K CB 1.070 33.556 32.500 -0.023 0.000 1.057 41 K HN 0.485 nan 8.250 nan 0.000 0.447 42 W N 0.221 121.785 121.300 0.439 0.000 2.882 42 W HA 0.446 4.940 4.660 -0.276 0.000 0.345 42 W C 0.391 177.280 176.519 0.616 0.000 1.125 42 W CA -1.247 56.410 57.345 0.520 0.000 1.167 42 W CB 1.740 31.422 29.460 0.370 0.000 1.431 42 W HN 0.716 nan 8.180 nan 0.000 0.543 43 G N 1.139 110.303 108.800 0.607 0.000 2.588 43 G HA2 0.260 4.071 3.960 -0.248 0.000 0.278 43 G HA3 0.260 4.071 3.960 -0.248 0.000 0.278 43 G C -1.931 173.013 174.900 0.073 0.000 1.307 43 G CA -0.797 44.370 45.100 0.111 0.000 1.016 43 G HN 0.105 nan 8.290 nan 0.000 0.503 44 P HA -0.012 nan 4.420 nan 0.000 0.236 44 P C 1.206 178.325 177.300 -0.302 0.000 1.172 44 P CA 0.910 63.462 63.100 -0.913 0.000 0.759 44 P CB 0.221 31.290 31.700 -1.053 0.000 0.843 45 Q N -1.110 118.638 119.800 -0.086 0.000 2.424 45 Q HA 0.210 4.402 4.340 -0.248 0.000 0.204 45 Q C 1.272 177.366 176.000 0.157 0.000 0.933 45 Q CA 0.497 56.318 55.803 0.030 0.000 0.929 45 Q CB -0.109 28.681 28.738 0.087 0.000 1.037 45 Q HN 0.197 nan 8.270 nan 0.000 0.511 46 G N 1.916 110.833 108.800 0.195 0.000 2.525 46 G HA2 -0.272 3.539 3.960 -0.248 0.000 0.248 46 G HA3 -0.272 3.539 3.960 -0.248 0.000 0.248 46 G C -0.918 174.011 174.900 0.048 0.000 1.238 46 G CA -0.103 45.092 45.100 0.158 0.000 0.926 46 G HN 0.321 nan 8.290 nan 0.000 0.574 47 D N 0.582 120.814 120.400 -0.280 0.000 2.461 47 D HA 0.453 4.945 4.640 -0.248 0.000 0.240 47 D C 1.738 177.681 176.300 -0.595 0.000 1.094 47 D CA -0.254 53.401 54.000 -0.575 0.000 0.868 47 D CB 0.603 40.710 40.800 -1.154 0.000 1.062 47 D HN 0.668 nan 8.370 nan 0.000 0.530 48 R N 2.282 122.384 120.500 -0.663 0.000 2.285 48 R HA 0.018 4.209 4.340 -0.248 0.000 0.213 48 R C 0.329 176.186 176.300 -0.738 0.000 1.068 48 R CA 0.750 56.050 56.100 -1.334 0.000 1.004 48 R CB 0.188 30.106 30.300 -0.636 0.000 0.873 48 R HN 0.173 nan 8.270 nan 0.000 0.467 49 E N 0.465 120.454 120.200 -0.352 0.000 2.476 49 E HA 0.030 4.231 4.350 -0.248 0.000 0.199 49 E C -0.552 175.995 176.600 -0.089 0.000 1.021 49 E CA 0.189 56.501 56.400 -0.147 0.000 0.907 49 E CB 0.147 29.850 29.700 0.005 0.000 0.974 49 E HN 0.374 nan 8.360 nan 0.000 0.489 50 H N 1.814 120.722 119.070 -0.271 0.000 2.473 50 H HA 0.243 4.650 4.556 -0.249 0.000 0.327 50 H C -2.112 173.099 175.328 -0.195 0.000 1.105 50 H CA -1.904 54.006 56.048 -0.230 0.000 1.280 50 H CB 0.946 30.478 29.762 -0.384 0.000 1.450 50 H HN -0.140 nan 8.280 nan 0.000 0.492 51 P HA 0.089 nan 4.420 nan 0.000 0.277 51 P C -0.619 176.526 177.300 -0.258 0.000 1.240 51 P CA -0.489 62.427 63.100 -0.306 0.000 0.798 51 P CB 0.909 32.443 31.700 -0.278 0.000 0.979 52 D N 1.178 121.522 120.400 -0.093 0.000 2.339 52 D HA 0.037 4.528 4.640 -0.248 0.000 0.256 52 D C 0.036 176.317 176.300 -0.031 0.000 1.214 52 D CA 0.316 54.300 54.000 -0.026 0.000 0.877 52 D CB 0.444 41.287 40.800 0.073 0.000 1.111 52 D HN 0.237 nan 8.370 nan 0.000 0.478 53 Q N 2.009 121.786 119.800 -0.038 0.000 2.157 53 Q HA 0.349 4.541 4.340 -0.248 0.000 0.229 53 Q C 0.397 176.406 176.000 0.016 0.000 0.827 53 Q CA -0.268 55.520 55.803 -0.025 0.000 1.055 53 Q CB 1.048 29.757 28.738 -0.048 0.000 1.157 53 Q HN 0.725 nan 8.270 nan 0.000 0.482 54 G N 0.989 109.824 108.800 0.059 0.000 2.245 54 G HA2 -0.172 3.639 3.960 -0.248 0.000 0.130 54 G HA3 -0.172 3.639 3.960 -0.248 0.000 0.130 54 G C -0.176 174.712 174.900 -0.020 0.000 1.040 54 G CA -0.641 44.507 45.100 0.080 0.000 0.713 54 G HN 0.220 nan 8.290 nan 0.000 0.488 55 L N 0.671 121.828 121.223 -0.110 0.000 2.506 55 L HA 0.212 4.403 4.340 -0.248 0.000 0.281 55 L C 2.489 179.163 176.870 -0.326 0.000 1.228 55 L CA 0.240 54.953 54.840 -0.212 0.000 0.850 55 L CB 0.415 42.338 42.059 -0.226 0.000 1.110 55 L HN 0.420 nan 8.230 nan 0.000 0.496 56 I N -0.765 119.704 120.570 -0.168 0.000 2.916 56 I HA -0.040 3.981 4.170 -0.248 0.000 0.267 56 I C 0.676 176.670 176.117 -0.204 0.000 1.263 56 I CA 0.520 61.741 61.300 -0.132 0.000 1.471 56 I CB -0.025 37.975 38.000 0.000 0.000 1.089 56 I HN 0.457 nan 8.210 nan 0.000 0.468 57 C N 1.843 120.980 119.300 -0.272 0.000 2.442 57 C HA 0.436 4.748 4.460 -0.248 0.000 0.335 57 C C 1.145 175.981 174.990 -0.257 0.000 1.134 57 C CA -0.577 58.306 59.018 -0.225 0.000 1.344 57 C CB 0.674 28.334 27.740 -0.133 0.000 1.956 57 C HN 0.379 nan 8.230 nan 0.000 0.438 58 H N 1.541 120.580 119.070 -0.051 0.000 2.548 58 H HA 0.093 4.502 4.556 -0.245 0.000 0.265 58 H C 0.625 175.905 175.328 -0.081 0.000 0.969 58 H CA 0.861 56.876 56.048 -0.054 0.000 1.155 58 H CB 0.474 30.212 29.762 -0.039 0.000 1.394 58 H HN 0.717 nan 8.280 nan 0.000 0.570 59 D N 0.170 120.557 120.400 -0.022 0.000 2.368 59 D HA 0.306 4.797 4.640 -0.248 0.000 0.218 59 D C 0.398 176.585 176.300 -0.188 0.000 1.112 59 D CA 0.113 54.061 54.000 -0.086 0.000 0.834 59 D CB 0.935 41.701 40.800 -0.057 0.000 0.953 59 D HN 0.193 nan 8.370 nan 0.000 0.505 60 A N 0.111 122.806 122.820 -0.210 0.000 2.539 60 A HA 0.548 4.719 4.320 -0.248 0.000 0.296 60 A C -0.772 176.670 177.584 -0.236 0.000 1.073 60 A CA -0.655 51.206 52.037 -0.293 0.000 0.700 60 A CB 1.182 20.063 19.000 -0.197 0.000 1.296 60 A HN -0.141 nan 8.150 nan 0.000 0.405 61 F N 0.100 119.984 119.950 -0.110 0.000 2.539 61 F HA 0.282 4.641 4.527 -0.279 0.000 0.340 61 F C 1.462 177.127 175.800 -0.224 0.000 1.185 61 F CA -0.693 57.221 58.000 -0.144 0.000 1.333 61 F CB 0.283 39.207 39.000 -0.126 0.000 1.152 61 F HN 0.587 nan 8.300 nan 0.000 0.602 62 C N 2.599 121.862 119.300 -0.061 0.000 2.592 62 C HA 0.392 4.703 4.460 -0.248 0.000 0.408 62 C C 1.299 176.056 174.990 -0.388 0.000 1.436 62 C CA 0.997 59.814 59.018 -0.335 0.000 1.595 62 C CB -1.404 26.007 27.740 -0.549 0.000 2.487 62 C HN 1.137 nan 8.230 nan 0.000 0.610 63 G N 4.075 112.581 108.800 -0.490 0.000 2.195 63 G HA2 -0.006 3.805 3.960 -0.248 0.000 0.246 63 G HA3 -0.006 3.805 3.960 -0.248 0.000 0.246 63 G C 0.278 175.042 174.900 -0.227 0.000 0.984 63 G CA 0.203 45.001 45.100 -0.504 0.000 0.633 63 G HN 1.659 nan 8.290 nan 0.000 0.525 64 A N -0.169 122.554 122.820 -0.163 0.000 2.366 64 A HA 0.720 4.891 4.320 -0.248 0.000 0.249 64 A C 0.314 177.872 177.584 -0.042 0.000 1.084 64 A CA 0.354 52.353 52.037 -0.064 0.000 0.794 64 A CB 0.755 19.707 19.000 -0.080 0.000 1.034 64 A HN 1.557 nan 8.150 nan 0.000 0.491 65 L N 2.668 123.877 121.223 -0.022 0.000 2.312 65 L HA 0.618 4.810 4.340 -0.248 0.000 0.281 65 L C -0.048 176.798 176.870 -0.040 0.000 1.070 65 L CA 0.050 54.926 54.840 0.060 0.000 0.805 65 L CB 1.285 43.341 42.059 -0.004 0.000 1.174 65 L HN 0.823 nan 8.230 nan 0.000 0.434 66 V N 3.299 123.207 119.914 -0.011 0.000 3.160 66 V HA 0.737 4.708 4.120 -0.248 0.000 0.310 66 V C -0.584 175.480 176.094 -0.050 0.000 1.181 66 V CA -0.804 61.460 62.300 -0.061 0.000 1.047 66 V CB 1.881 33.666 31.823 -0.064 0.000 1.068 66 V HN 1.083 nan 8.190 nan 0.000 0.441 67 M N 0.985 120.534 119.600 -0.085 0.000 2.575 67 M HA 0.743 5.074 4.480 -0.248 0.000 0.284 67 M C -1.779 174.476 176.300 -0.075 0.000 1.253 67 M CA -0.703 54.543 55.300 -0.089 0.000 0.861 67 M CB 2.766 35.281 32.600 -0.142 0.000 1.733 67 M HN 0.726 nan 8.290 nan 0.000 0.462 68 K N 2.021 122.383 120.400 -0.064 0.000 2.316 68 K HA 0.720 4.891 4.320 -0.248 0.000 0.251 68 K C -1.464 175.109 176.600 -0.045 0.000 0.934 68 K CA -0.529 55.730 56.287 -0.046 0.000 0.802 68 K CB 2.704 35.182 32.500 -0.036 0.000 1.171 68 K HN 0.683 nan 8.250 nan 0.000 0.426 69 I N 3.195 123.749 120.570 -0.026 0.000 2.382 69 I HA 0.222 4.244 4.170 -0.248 0.000 0.285 69 I C 0.921 177.044 176.117 0.010 0.000 1.007 69 I CA -0.093 61.203 61.300 -0.007 0.000 1.142 69 I CB 1.142 39.132 38.000 -0.017 0.000 1.289 69 I HN 0.960 nan 8.210 nan 0.000 0.453 70 G N 6.271 115.078 108.800 0.012 0.000 2.672 70 G HA2 -0.405 3.407 3.960 -0.248 0.000 0.324 70 G HA3 -0.405 3.407 3.960 -0.248 0.000 0.324 70 G C 0.809 175.711 174.900 0.004 0.000 1.286 70 G CA 0.750 45.858 45.100 0.012 0.000 1.004 70 G HN 0.849 nan 8.290 nan 0.000 0.548 71 N N 1.622 120.327 118.700 0.008 0.000 2.515 71 N HA 0.079 4.670 4.740 -0.248 0.000 0.191 71 N C 1.186 176.698 175.510 0.003 0.000 1.182 71 N CA 1.314 54.366 53.050 0.004 0.000 0.879 71 N CB -0.351 38.139 38.487 0.005 0.000 0.984 71 N HN 1.173 nan 8.380 nan 0.000 0.453 72 S N -0.584 115.118 115.700 0.003 0.000 2.580 72 S HA 0.398 4.720 4.470 -0.248 0.000 0.266 72 S C 0.858 175.457 174.600 -0.001 0.000 1.354 72 S CA -0.261 57.941 58.200 0.002 0.000 1.008 72 S CB 0.764 63.966 63.200 0.004 0.000 0.898 72 S HN 0.336 nan 8.310 nan 0.000 0.555 73 G N 0.755 109.556 108.800 0.002 0.000 2.616 73 G HA2 0.452 4.263 3.960 -0.248 0.000 0.268 73 G HA3 0.452 4.263 3.960 -0.248 0.000 0.268 73 G C 0.182 175.076 174.900 -0.010 0.000 1.213 73 G CA -0.260 44.840 45.100 -0.000 0.000 0.926 73 G HN 1.173 nan 8.290 nan 0.000 0.523 74 T N -1.594 112.948 114.554 -0.019 0.000 2.928 74 T HA 0.389 4.590 4.350 -0.248 0.000 0.305 74 T C 0.064 174.742 174.700 -0.037 0.000 1.035 74 T CA 0.005 62.084 62.100 -0.035 0.000 1.145 74 T CB 0.565 69.405 68.868 -0.046 0.000 0.963 74 T HN 0.270 nan 8.240 nan 0.000 0.545 75 I N 4.221 124.758 120.570 -0.055 0.000 2.465 75 I HA 0.370 4.391 4.170 -0.248 0.000 0.291 75 I C -2.365 173.682 176.117 -0.117 0.000 1.014 75 I CA -3.044 58.219 61.300 -0.062 0.000 1.093 75 I CB 2.231 40.207 38.000 -0.040 0.000 1.267 75 I HN 0.417 nan 8.210 nan 0.000 0.431 76 P HA -0.013 nan 4.420 nan 0.000 0.264 76 P C 0.341 177.512 177.300 -0.215 0.000 1.183 76 P CA 0.176 63.185 63.100 -0.151 0.000 0.763 76 P CB 0.837 32.452 31.700 -0.142 0.000 0.807 77 V N 1.495 121.286 119.914 -0.205 0.000 2.911 77 V HA 0.006 3.977 4.120 -0.248 0.000 0.237 77 V C 1.118 177.091 176.094 -0.201 0.000 1.156 77 V CA 0.587 62.743 62.300 -0.240 0.000 1.180 77 V CB -0.804 30.895 31.823 -0.207 0.000 0.932 77 V HN 0.649 nan 8.190 nan 0.000 0.483 78 N N 0.567 119.157 118.700 -0.182 0.000 1.192 78 N HA -0.283 4.309 4.740 -0.248 0.000 0.127 78 N C 1.510 176.890 175.510 -0.216 0.000 0.811 78 N CA 2.768 55.709 53.050 -0.182 0.000 0.897 78 N CB -1.352 37.048 38.487 -0.145 0.000 1.110 78 N HN 0.553 nan 8.380 nan 0.000 0.573 79 T N -1.712 112.737 114.554 -0.175 0.000 3.055 79 T HA 0.410 4.611 4.350 -0.248 0.000 0.265 79 T C 0.974 175.597 174.700 -0.128 0.000 1.111 79 T CA 1.716 63.714 62.100 -0.170 0.000 1.118 79 T CB -0.192 68.603 68.868 -0.122 0.000 0.909 79 T HN 1.236 nan 8.240 nan 0.000 0.501 80 G N 0.039 108.768 108.800 -0.119 0.000 2.359 80 G HA2 0.401 4.212 3.960 -0.248 0.000 0.293 80 G HA3 0.401 4.212 3.960 -0.248 0.000 0.293 80 G C -2.284 172.557 174.900 -0.098 0.000 1.300 80 G CA -1.064 43.979 45.100 -0.095 0.000 0.888 80 G HN 0.398 nan 8.290 nan 0.000 0.541 81 L N -0.021 121.157 121.223 -0.075 0.000 2.409 81 L HA 0.598 4.789 4.340 -0.248 0.000 0.272 81 L C -1.192 175.752 176.870 0.122 0.000 0.980 81 L CA -0.633 54.168 54.840 -0.065 0.000 0.826 81 L CB 2.299 44.149 42.059 -0.347 0.000 1.268 81 L HN 0.538 nan 8.230 nan 0.000 0.407 82 F N 4.402 124.388 119.950 0.061 0.000 2.332 82 F HA 0.450 4.823 4.527 -0.256 0.000 0.368 82 F C 0.667 176.548 175.800 0.135 0.000 1.110 82 F CA -0.460 57.589 58.000 0.081 0.000 1.087 82 F CB 0.262 39.294 39.000 0.053 0.000 1.235 82 F HN 0.487 nan 8.300 nan 0.000 0.470 83 R N 3.550 123.882 120.500 -0.280 0.000 3.188 83 R HA -0.275 3.916 4.340 -0.248 0.000 0.247 83 R C -1.382 174.974 176.300 0.093 0.000 0.918 83 R CA 0.702 56.694 56.100 -0.180 0.000 0.629 83 R CB -1.647 28.415 30.300 -0.396 0.000 1.087 83 R HN 0.715 nan 8.270 nan 0.000 0.462 84 W N 1.188 122.475 121.300 -0.022 0.000 2.469 84 W HA 0.508 5.040 4.660 -0.213 0.000 0.320 84 W C -0.483 176.069 176.519 0.055 0.000 1.086 84 W CA -0.663 56.694 57.345 0.020 0.000 1.211 84 W CB 1.188 30.656 29.460 0.013 0.000 1.298 84 W HN -0.014 nan 8.180 nan 0.000 0.525 85 V N 6.463 126.080 119.914 -0.495 0.000 2.459 85 V HA 0.636 4.607 4.120 -0.248 0.000 0.295 85 V C 0.594 175.896 176.094 -1.321 0.000 1.029 85 V CA -1.102 60.884 62.300 -0.524 0.000 0.874 85 V CB 0.569 32.242 31.823 -0.250 0.000 0.985 85 V HN 0.786 nan 8.190 nan 0.000 0.438 86 A N 6.915 129.022 122.820 -1.188 0.000 2.406 86 A HA 0.618 4.789 4.320 -0.248 0.000 0.243 86 A C -2.134 175.109 177.584 -0.569 0.000 1.082 86 A CA -0.852 50.448 52.037 -1.229 0.000 0.786 86 A CB -0.447 17.984 19.000 -0.948 0.000 1.029 86 A HN 0.713 nan 8.150 nan 0.000 0.495 87 P HA 0.075 nan 4.420 nan 0.000 0.270 87 P C -0.341 176.892 177.300 -0.111 0.000 1.227 87 P CA -0.359 62.633 63.100 -0.180 0.000 0.788 87 P CB 0.242 31.887 31.700 -0.091 0.000 0.926 88 N N 2.343 121.000 118.700 -0.072 0.000 2.345 88 N HA -0.055 4.536 4.740 -0.248 0.000 0.243 88 N C 0.749 176.249 175.510 -0.018 0.000 1.246 88 N CA 0.693 53.722 53.050 -0.035 0.000 0.863 88 N CB -0.505 37.964 38.487 -0.030 0.000 1.096 88 N HN 0.412 nan 8.380 nan 0.000 0.446 89 N N -2.143 116.558 118.700 0.002 0.000 2.900 89 N HA -0.192 4.399 4.740 -0.248 0.000 0.240 89 N C -0.958 174.564 175.510 0.020 0.000 0.953 89 N CA 0.580 53.636 53.050 0.011 0.000 0.950 89 N CB -1.241 37.247 38.487 0.002 0.000 1.102 89 N HN 0.212 nan 8.380 nan 0.000 0.593 90 V N 2.297 122.221 119.914 0.017 0.000 2.432 90 V HA 0.355 4.326 4.120 -0.248 0.000 0.271 90 V C 0.591 176.748 176.094 0.105 0.000 1.046 90 V CA 0.006 62.319 62.300 0.021 0.000 0.945 90 V CB 1.335 33.136 31.823 -0.038 0.000 0.992 90 V HN 0.285 nan 8.190 nan 0.000 0.471 91 Q N 3.953 123.827 119.800 0.123 0.000 2.578 91 Q HA 0.782 4.974 4.340 -0.248 0.000 0.284 91 Q C -0.385 175.696 176.000 0.135 0.000 0.960 91 Q CA -0.447 55.484 55.803 0.213 0.000 0.809 91 Q CB 2.461 31.287 28.738 0.147 0.000 1.462 91 Q HN 1.122 nan 8.270 nan 0.000 0.392 92 G N 0.025 108.914 108.800 0.149 0.000 2.331 92 G HA2 0.394 4.205 3.960 -0.248 0.000 0.402 92 G HA3 0.394 4.205 3.960 -0.248 0.000 0.402 92 G C -1.224 173.721 174.900 0.075 0.000 1.275 92 G CA -0.441 44.707 45.100 0.080 0.000 1.003 92 G HN 1.207 nan 8.290 nan 0.000 0.500 93 A N -0.137 122.699 122.820 0.027 0.000 2.440 93 A HA 0.575 4.746 4.320 -0.248 0.000 0.251 93 A C 0.707 178.273 177.584 -0.030 0.000 1.089 93 A CA -0.115 51.919 52.037 -0.006 0.000 0.779 93 A CB -0.056 18.926 19.000 -0.029 0.000 1.022 93 A HN 1.004 nan 8.150 nan 0.000 0.492 94 I N 2.823 123.355 120.570 -0.064 0.000 2.352 94 I HA 0.184 4.205 4.170 -0.248 0.000 0.290 94 I C 0.271 176.285 176.117 -0.172 0.000 1.036 94 I CA 0.349 61.587 61.300 -0.103 0.000 1.336 94 I CB 0.440 38.371 38.000 -0.116 0.000 1.407 94 I HN 0.511 nan 8.210 nan 0.000 0.497 95 T N 7.656 122.131 114.554 -0.131 0.000 2.794 95 T HA 0.556 4.757 4.350 -0.248 0.000 0.280 95 T C 0.131 174.764 174.700 -0.112 0.000 0.987 95 T CA -0.491 61.530 62.100 -0.132 0.000 0.993 95 T CB 1.461 70.279 68.868 -0.083 0.000 0.939 95 T HN 0.286 nan 8.240 nan 0.000 0.449 96 L N 4.571 125.727 121.223 -0.111 0.000 2.282 96 L HA 0.636 4.828 4.340 -0.248 0.000 0.288 96 L C -0.556 176.339 176.870 0.043 0.000 1.033 96 L CA -0.693 54.127 54.840 -0.032 0.000 0.807 96 L CB 0.830 42.881 42.059 -0.014 0.000 1.209 96 L HN 0.527 nan 8.230 nan 0.000 0.423 97 I N 2.361 122.981 120.570 0.083 0.000 2.569 97 I HA 0.240 4.262 4.170 -0.248 0.000 0.290 97 I C -0.813 175.452 176.117 0.246 0.000 1.088 97 I CA -0.794 60.591 61.300 0.142 0.000 1.047 97 I CB 1.941 39.989 38.000 0.081 0.000 1.237 97 I HN 0.325 nan 8.210 nan 0.000 0.421 98 Y N 4.777 125.199 120.300 0.205 0.000 2.511 98 Y HA 0.096 4.497 4.550 -0.249 0.000 0.332 98 Y C 0.480 176.516 175.900 0.227 0.000 1.177 98 Y CA 0.217 58.463 58.100 0.244 0.000 1.422 98 Y CB 0.458 39.053 38.460 0.223 0.000 1.271 98 Y HN 0.574 nan 8.280 nan 0.000 0.550 99 N N 4.765 123.304 118.700 -0.268 0.000 2.406 99 N HA 0.176 4.768 4.740 -0.248 0.000 0.251 99 N C -1.483 173.803 175.510 -0.374 0.000 1.069 99 N CA 0.087 53.003 53.050 -0.223 0.000 0.947 99 N CB 0.241 38.597 38.487 -0.220 0.000 1.111 99 N HN 0.717 nan 8.380 nan 0.000 0.497 100 D N 1.227 121.481 120.400 -0.244 0.000 2.677 100 D HA 0.336 4.827 4.640 -0.248 0.000 0.298 100 D C -1.143 175.025 176.300 -0.221 0.000 1.250 100 D CA -0.462 53.294 54.000 -0.407 0.000 0.888 100 D CB 1.627 41.920 40.800 -0.844 0.000 1.397 100 D HN 0.088 nan 8.370 nan 0.000 0.461 101 V N 2.372 122.170 119.914 -0.193 0.000 2.530 101 V HA 0.317 4.288 4.120 -0.248 0.000 0.282 101 V C -1.922 174.248 176.094 0.127 0.000 1.048 101 V CA -1.167 61.118 62.300 -0.025 0.000 0.997 101 V CB 1.026 32.835 31.823 -0.024 0.000 0.987 101 V HN 0.446 nan 8.190 nan 0.000 0.477 102 P HA 0.155 nan 4.420 nan 0.000 0.266 102 P C 1.045 178.459 177.300 0.190 0.000 1.193 102 P CA 1.411 64.666 63.100 0.258 0.000 0.770 102 P CB 0.527 32.308 31.700 0.135 0.000 0.836 103 G N 1.918 110.841 108.800 0.205 0.000 2.245 103 G HA2 -0.308 3.503 3.960 -0.248 0.000 0.264 103 G HA3 -0.308 3.503 3.960 -0.248 0.000 0.264 103 G C 0.818 175.814 174.900 0.160 0.000 0.985 103 G CA 0.808 45.997 45.100 0.148 0.000 0.625 103 G HN 0.708 nan 8.290 nan 0.000 0.536 104 T N -3.013 111.653 114.554 0.186 0.000 3.145 104 T HA 0.399 4.600 4.350 -0.248 0.000 0.255 104 T C 1.506 176.269 174.700 0.105 0.000 1.039 104 T CA 0.632 62.795 62.100 0.106 0.000 0.928 104 T CB -0.142 68.750 68.868 0.040 0.000 1.029 104 T HN 0.376 nan 8.240 nan 0.000 0.554 105 Y N 1.329 121.672 120.300 0.072 0.000 2.561 105 Y HA 0.273 4.672 4.550 -0.252 0.000 0.291 105 Y C 2.576 178.504 175.900 0.045 0.000 1.141 105 Y CA 0.282 58.428 58.100 0.077 0.000 1.303 105 Y CB -0.134 38.368 38.460 0.070 0.000 1.015 105 Y HN 0.442 nan 8.280 nan 0.000 0.547 106 G N 0.598 109.499 108.800 0.168 0.000 2.484 106 G HA2 -0.247 3.565 3.960 -0.248 0.000 0.218 106 G HA3 -0.247 3.565 3.960 -0.248 0.000 0.218 106 G C 1.272 176.208 174.900 0.061 0.000 1.130 106 G CA 0.861 46.020 45.100 0.098 0.000 0.784 106 G HN 0.442 nan 8.290 nan 0.000 0.543 107 N N 0.579 119.315 118.700 0.059 0.000 2.314 107 N HA 0.040 4.632 4.740 -0.248 0.000 0.200 107 N C -0.200 175.320 175.510 0.017 0.000 1.135 107 N CA -0.359 52.711 53.050 0.034 0.000 0.835 107 N CB -0.247 38.263 38.487 0.038 0.000 0.989 107 N HN 0.023 nan 8.380 nan 0.000 0.478 108 N N 0.539 119.249 118.700 0.017 0.000 2.493 108 N HA 0.337 4.928 4.740 -0.248 0.000 0.275 108 N C -0.279 175.182 175.510 -0.082 0.000 1.186 108 N CA -0.190 52.839 53.050 -0.035 0.000 0.978 108 N CB 1.388 39.836 38.487 -0.065 0.000 1.184 108 N HN 0.349 nan 8.380 nan 0.000 0.487 109 S N -1.740 113.881 115.700 -0.132 0.000 2.607 109 S HA 0.881 5.202 4.470 -0.248 0.000 0.273 109 S C 0.167 174.661 174.600 -0.177 0.000 1.148 109 S CA -0.334 57.790 58.200 -0.126 0.000 0.833 109 S CB 1.611 64.768 63.200 -0.072 0.000 1.130 109 S HN 0.931 nan 8.310 nan 0.000 0.470 110 G N 0.590 109.305 108.800 -0.140 0.000 2.681 110 G HA2 0.335 4.146 3.960 -0.248 0.000 0.220 110 G HA3 0.335 4.146 3.960 -0.248 0.000 0.220 110 G C -0.239 174.507 174.900 -0.257 0.000 1.353 110 G CA 0.230 45.245 45.100 -0.141 0.000 0.872 110 G HN 2.508 nan 8.290 nan 0.000 0.557 111 S N -1.886 113.629 115.700 -0.308 0.000 2.597 111 S HA 0.681 5.002 4.470 -0.248 0.000 0.274 111 S C -1.327 173.066 174.600 -0.346 0.000 1.132 111 S CA -0.723 57.276 58.200 -0.335 0.000 0.835 111 S CB 1.447 64.576 63.200 -0.117 0.000 1.092 111 S HN 1.558 nan 8.310 nan 0.000 0.457 112 F N 1.450 121.443 119.950 0.072 0.000 2.436 112 F HA 0.721 5.250 4.527 0.004 0.000 0.340 112 F C 0.937 176.772 175.800 0.058 0.000 1.113 112 F CA -0.883 57.153 58.000 0.059 0.000 1.022 112 F CB 1.979 41.029 39.000 0.085 0.000 1.128 112 F HN 0.685 nan 8.300 nan 0.000 0.466 113 S N 2.226 118.063 115.700 0.227 0.000 2.523 113 S HA 0.695 5.016 4.470 -0.248 0.000 0.275 113 S C -0.745 173.931 174.600 0.126 0.000 1.281 113 S CA -0.349 57.925 58.200 0.122 0.000 1.050 113 S CB 0.269 63.503 63.200 0.057 0.000 0.937 113 S HN 0.407 nan 8.310 nan 0.000 0.492 114 V N 5.331 125.325 119.914 0.133 0.000 2.760 114 V HA 0.470 4.441 4.120 -0.248 0.000 0.309 114 V C -0.723 175.470 176.094 0.165 0.000 1.077 114 V CA -1.025 61.388 62.300 0.188 0.000 0.910 114 V CB 2.187 34.212 31.823 0.336 0.000 1.008 114 V HN 0.902 nan 8.190 nan 0.000 0.424 115 N N 3.131 121.915 118.700 0.140 0.000 2.284 115 N HA 0.797 5.389 4.740 -0.248 0.000 0.300 115 N C -1.354 174.263 175.510 0.179 0.000 1.047 115 N CA -0.496 52.634 53.050 0.133 0.000 0.821 115 N CB 2.186 40.708 38.487 0.060 0.000 1.337 115 N HN 0.608 nan 8.380 nan 0.000 0.482 116 I N 1.068 121.780 120.570 0.236 0.000 2.512 116 I HA 0.563 4.584 4.170 -0.248 0.000 0.287 116 I C 0.033 176.245 176.117 0.159 0.000 1.069 116 I CA -0.684 60.727 61.300 0.186 0.000 1.056 116 I CB 2.063 40.180 38.000 0.195 0.000 1.229 116 I HN 0.511 nan 8.210 nan 0.000 0.429 117 G N 4.623 113.487 108.800 0.107 0.000 2.569 117 G HA2 0.602 4.413 3.960 -0.248 0.000 0.300 117 G HA3 0.602 4.413 3.960 -0.248 0.000 0.300 117 G C -1.272 173.672 174.900 0.073 0.000 1.269 117 G CA -0.700 44.450 45.100 0.085 0.000 0.959 117 G HN 0.421 nan 8.290 nan 0.000 0.478 118 K N 0.531 120.963 120.400 0.054 0.000 2.143 118 K HA 0.399 4.571 4.320 -0.248 0.000 0.272 118 K C -0.957 175.649 176.600 0.010 0.000 1.001 118 K CA -0.569 55.739 56.287 0.035 0.000 0.915 118 K CB 1.280 33.786 32.500 0.011 0.000 1.047 118 K HN 0.393 nan 8.250 nan 0.000 0.458 119 D N 1.282 121.681 120.400 -0.003 0.000 2.340 119 D HA 0.045 4.537 4.640 -0.248 0.000 0.243 119 D C -0.313 175.970 176.300 -0.029 0.000 0.988 119 D CA -0.576 53.407 54.000 -0.027 0.000 0.959 119 D CB 1.138 41.902 40.800 -0.059 0.000 1.226 119 D HN 0.395 nan 8.370 nan 0.000 0.509 120 Q N 0.437 120.218 119.800 -0.032 0.000 2.333 120 Q HA 0.177 4.369 4.340 -0.248 0.000 0.299 120 Q C -0.663 175.319 176.000 -0.031 0.000 1.067 120 Q CA 0.692 56.478 55.803 -0.028 0.000 0.943 120 Q CB 0.537 29.261 28.738 -0.023 0.000 1.233 120 Q HN 0.313 nan 8.270 nan 0.000 0.401 121 S N 0.000 115.683 115.700 -0.029 0.000 2.498 121 S HA 0.000 4.321 4.470 -0.248 0.000 0.327 121 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 121 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517