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 1oko_1_D 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 0.000 177.697 177.584 0.188 0.000 1.274 1 A CA 0.000 52.110 52.037 0.122 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 W N 1.335 122.644 121.300 0.016 0.000 3.022 2 W HA 0.728 5.474 4.660 0.144 0.000 0.335 2 W C -0.846 175.684 176.519 0.017 0.000 1.133 2 W CA -0.302 57.053 57.345 0.017 0.000 1.219 2 W CB 1.610 31.083 29.460 0.021 0.000 1.409 2 W HN 0.848 nan 8.180 nan 0.000 0.507 3 K N 4.292 124.136 120.400 -0.927 0.000 2.468 3 K HA 0.786 5.198 4.320 0.153 0.000 0.252 3 K C -0.608 175.128 176.600 -1.440 0.000 0.932 3 K CA -0.591 55.176 56.287 -0.865 0.000 0.794 3 K CB 1.721 33.974 32.500 -0.412 0.000 1.241 3 K HN 0.790 nan 8.250 nan 0.000 0.428 4 G N 2.093 110.188 108.800 -1.176 0.000 2.495 4 G HA2 0.296 4.348 3.960 0.153 0.000 0.294 4 G HA3 0.296 4.348 3.960 0.153 0.000 0.294 4 G C -1.751 173.046 174.900 -0.172 0.000 1.397 4 G CA -0.690 43.949 45.100 -0.768 0.000 0.790 4 G HN 0.518 nan 8.290 nan 0.000 0.486 5 E N -0.879 119.338 120.200 0.029 0.000 2.238 5 E HA 0.553 4.995 4.350 0.153 0.000 0.267 5 E C -1.131 175.572 176.600 0.172 0.000 0.887 5 E CA -0.830 55.628 56.400 0.098 0.000 0.769 5 E CB 3.082 32.804 29.700 0.036 0.000 1.187 5 E HN 0.225 nan 8.360 nan 0.000 0.416 6 V N 3.758 123.778 119.914 0.176 0.000 2.357 6 V HA 0.231 4.443 4.120 0.153 0.000 0.284 6 V C -0.380 175.737 176.094 0.038 0.000 1.018 6 V CA -0.715 61.684 62.300 0.165 0.000 0.841 6 V CB 0.891 32.868 31.823 0.257 0.000 0.991 6 V HN 0.523 nan 8.190 nan 0.000 0.437 7 L N 3.639 124.867 121.223 0.008 0.000 2.371 7 L HA 0.454 4.886 4.340 0.153 0.000 0.272 7 L C 1.516 178.303 176.870 -0.138 0.000 1.124 7 L CA 0.656 55.446 54.840 -0.083 0.000 0.816 7 L CB 1.427 43.461 42.059 -0.043 0.000 1.129 7 L HN 0.733 nan 8.230 nan 0.000 0.448 8 A N 2.487 125.087 122.820 -0.367 0.000 2.067 8 A HA -0.149 4.263 4.320 0.153 0.000 0.219 8 A C 1.491 178.963 177.584 -0.187 0.000 1.158 8 A CA 1.466 53.072 52.037 -0.719 0.000 0.661 8 A CB -0.743 17.542 19.000 -1.192 0.000 0.801 8 A HN 0.915 nan 8.150 nan 0.000 0.452 9 N N -0.347 118.322 118.700 -0.050 0.000 2.398 9 N HA -0.015 4.817 4.740 0.153 0.000 0.188 9 N C -0.045 175.556 175.510 0.151 0.000 1.122 9 N CA 0.137 53.255 53.050 0.113 0.000 0.866 9 N CB -0.490 38.021 38.487 0.041 0.000 0.970 9 N HN 0.260 nan 8.380 nan 0.000 0.462 10 N N 1.297 120.062 118.700 0.108 0.000 2.558 10 N HA 0.037 4.869 4.740 0.153 0.000 0.233 10 N C 0.311 175.747 175.510 -0.123 0.000 1.038 10 N CA -0.120 52.933 53.050 0.005 0.000 0.934 10 N CB 0.813 39.309 38.487 0.014 0.000 1.175 10 N HN 0.283 nan 8.380 nan 0.000 0.512 11 E N 2.633 122.603 120.200 -0.384 0.000 2.268 11 E HA -0.077 4.365 4.350 0.153 0.000 0.195 11 E C 1.090 177.442 176.600 -0.414 0.000 0.995 11 E CA 0.857 56.738 56.400 -0.866 0.000 0.836 11 E CB 0.209 29.442 29.700 -0.777 0.000 0.763 11 E HN 0.692 nan 8.360 nan 0.000 0.491 12 A N 0.482 123.177 122.820 -0.209 0.000 2.123 12 A HA 0.312 4.724 4.320 0.153 0.000 0.214 12 A C 1.183 178.727 177.584 -0.066 0.000 1.152 12 A CA 0.877 52.845 52.037 -0.115 0.000 0.728 12 A CB -0.433 18.521 19.000 -0.076 0.000 0.814 12 A HN 0.400 nan 8.150 nan 0.000 0.464 13 G N -1.108 107.668 108.800 -0.040 0.000 2.855 13 G HA2 -0.028 4.024 3.960 0.153 0.000 0.352 13 G HA3 -0.028 4.024 3.960 0.153 0.000 0.352 13 G C -0.453 174.452 174.900 0.009 0.000 1.415 13 G CA 0.069 45.177 45.100 0.015 0.000 0.871 13 G HN 0.970 nan 8.290 nan 0.000 0.543 14 Q N -0.906 118.906 119.800 0.021 0.000 2.333 14 Q HA 0.625 5.057 4.340 0.153 0.000 0.265 14 Q C -0.029 175.924 176.000 -0.079 0.000 0.989 14 Q CA -0.556 55.258 55.803 0.018 0.000 0.842 14 Q CB 1.735 30.538 28.738 0.109 0.000 1.262 14 Q HN 1.513 nan 8.270 nan 0.000 0.451 15 V N 4.655 124.518 119.914 -0.086 0.000 2.715 15 V HA 0.498 4.710 4.120 0.153 0.000 0.299 15 V C -0.021 175.886 176.094 -0.311 0.000 1.054 15 V CA 0.714 62.916 62.300 -0.163 0.000 1.077 15 V CB 1.030 32.797 31.823 -0.094 0.000 0.972 15 V HN 1.066 nan 8.190 nan 0.000 0.484 16 T N 2.181 116.411 114.554 -0.540 0.000 2.922 16 T HA 0.376 4.818 4.350 0.153 0.000 0.281 16 T C 1.020 175.422 174.700 -0.496 0.000 1.005 16 T CA 0.048 61.529 62.100 -1.031 0.000 0.982 16 T CB 1.422 69.338 68.868 -1.585 0.000 1.158 16 T HN 0.899 nan 8.240 nan 0.000 0.566 17 S N -0.464 114.991 115.700 -0.408 0.000 2.593 17 S HA 0.193 4.755 4.470 0.153 0.000 0.217 17 S C 0.733 175.307 174.600 -0.043 0.000 0.966 17 S CA -0.472 57.693 58.200 -0.058 0.000 0.914 17 S CB -0.443 62.850 63.200 0.155 0.000 0.776 17 S HN 0.618 nan 8.310 nan 0.000 0.523 18 I N 3.655 124.163 120.570 -0.104 0.000 2.396 18 I HA 0.290 4.552 4.170 0.153 0.000 0.289 18 I C -0.088 176.022 176.117 -0.012 0.000 1.056 18 I CA -0.786 60.502 61.300 -0.021 0.000 1.365 18 I CB 0.330 38.329 38.000 -0.002 0.000 1.407 18 I HN 0.223 nan 8.210 nan 0.000 0.509 19 I N 7.500 128.079 120.570 0.014 0.000 2.321 19 I HA 0.149 4.411 4.170 0.153 0.000 0.291 19 I C -0.247 175.901 176.117 0.051 0.000 0.998 19 I CA -0.756 60.561 61.300 0.029 0.000 1.227 19 I CB 0.872 38.876 38.000 0.006 0.000 1.368 19 I HN 0.429 nan 8.210 nan 0.000 0.466 20 Y N 7.769 128.073 120.300 0.007 0.000 2.350 20 Y HA 0.330 4.968 4.550 0.148 0.000 0.340 20 Y C -0.009 175.899 175.900 0.014 0.000 1.006 20 Y CA -0.083 58.033 58.100 0.027 0.000 1.166 20 Y CB 0.538 39.035 38.460 0.061 0.000 1.168 20 Y HN 0.515 nan 8.280 nan 0.000 0.502 21 N N 7.100 125.487 118.700 -0.521 0.000 2.404 21 N HA 0.367 5.199 4.740 0.153 0.000 0.297 21 N C -2.932 172.318 175.510 -0.433 0.000 1.163 21 N CA -1.923 50.943 53.050 -0.307 0.000 0.864 21 N CB 1.436 39.802 38.487 -0.202 0.000 1.247 21 N HN 0.385 nan 8.380 nan 0.000 0.510 22 P HA 0.022 nan 4.420 nan 0.000 0.261 22 P C 0.879 178.103 177.300 -0.126 0.000 1.173 22 P CA 1.000 64.066 63.100 -0.057 0.000 0.760 22 P CB 0.227 31.919 31.700 -0.014 0.000 0.783 23 G N 1.973 110.722 108.800 -0.085 0.000 2.241 23 G HA2 -0.204 3.848 3.960 0.153 0.000 0.244 23 G HA3 -0.204 3.848 3.960 0.153 0.000 0.244 23 G C 0.054 174.881 174.900 -0.122 0.000 0.998 23 G CA -0.212 44.836 45.100 -0.087 0.000 0.621 23 G HN 0.507 nan 8.290 nan 0.000 0.519 24 D N 0.431 120.657 120.400 -0.291 0.000 2.399 24 D HA 0.470 5.202 4.640 0.153 0.000 0.241 24 D C 0.434 176.720 176.300 -0.024 0.000 1.133 24 D CA 0.292 54.117 54.000 -0.292 0.000 0.890 24 D CB 1.693 42.085 40.800 -0.680 0.000 1.201 24 D HN 0.250 nan 8.370 nan 0.000 0.432 25 V N 3.364 123.292 119.914 0.024 0.000 2.448 25 V HA 0.488 4.700 4.120 0.153 0.000 0.295 25 V C 0.304 176.475 176.094 0.128 0.000 1.025 25 V CA -0.761 61.596 62.300 0.095 0.000 0.859 25 V CB 1.281 33.114 31.823 0.017 0.000 0.988 25 V HN 0.394 nan 8.190 nan 0.000 0.431 26 I N 1.250 121.961 120.570 0.235 0.000 2.892 26 I HA 0.885 5.147 4.170 0.153 0.000 0.306 26 I C -0.522 175.667 176.117 0.121 0.000 1.078 26 I CA -0.394 61.023 61.300 0.195 0.000 1.032 26 I CB 2.852 41.031 38.000 0.298 0.000 1.229 26 I HN 0.442 nan 8.210 nan 0.000 0.435 27 T N 5.315 119.896 114.554 0.044 0.000 2.881 27 T HA 0.660 5.102 4.350 0.153 0.000 0.290 27 T C -0.510 174.205 174.700 0.025 0.000 1.000 27 T CA -0.353 61.747 62.100 -0.000 0.000 0.978 27 T CB 1.480 70.300 68.868 -0.079 0.000 0.997 27 T HN 0.427 nan 8.240 nan 0.000 0.443 28 I N 2.535 123.108 120.570 0.005 0.000 2.545 28 I HA 0.627 4.889 4.170 0.153 0.000 0.292 28 I C -0.896 175.227 176.117 0.009 0.000 1.040 28 I CA -1.208 60.094 61.300 0.003 0.000 1.068 28 I CB 2.280 40.239 38.000 -0.068 0.000 1.251 28 I HN 0.243 nan 8.210 nan 0.000 0.424 29 V N 4.417 124.345 119.914 0.022 0.000 2.483 29 V HA 0.729 4.940 4.120 0.153 0.000 0.297 29 V C -0.162 175.926 176.094 -0.010 0.000 1.027 29 V CA -0.475 61.827 62.300 0.004 0.000 0.855 29 V CB 1.683 33.518 31.823 0.021 0.000 0.995 29 V HN 0.849 nan 8.190 nan 0.000 0.424 30 A N 3.791 126.574 122.820 -0.062 0.000 2.355 30 A HA 1.026 5.438 4.320 0.153 0.000 0.317 30 A C -0.286 177.206 177.584 -0.153 0.000 1.094 30 A CA -0.190 51.793 52.037 -0.090 0.000 0.764 30 A CB 1.754 20.653 19.000 -0.168 0.000 1.230 30 A HN 1.499 nan 8.150 nan 0.000 0.448 31 A N 0.858 123.619 122.820 -0.098 0.000 2.498 31 A HA 1.023 5.435 4.320 0.153 0.000 0.298 31 A C 0.094 177.670 177.584 -0.014 0.000 1.075 31 A CA -0.024 51.938 52.037 -0.124 0.000 0.714 31 A CB 1.414 20.369 19.000 -0.076 0.000 1.299 31 A HN 2.830 nan 8.150 nan 0.000 0.407 32 G N -1.160 107.541 108.800 -0.165 0.000 2.347 32 G HA2 0.296 4.348 3.960 0.153 0.000 0.341 32 G HA3 0.296 4.348 3.960 0.153 0.000 0.341 32 G C -1.702 173.093 174.900 -0.176 0.000 1.287 32 G CA -0.573 44.495 45.100 -0.054 0.000 0.984 32 G HN 1.232 nan 8.290 nan 0.000 0.526 33 W N -0.029 121.436 121.300 0.276 0.000 2.781 33 W HA 0.763 5.522 4.660 0.164 0.000 0.333 33 W C 0.190 176.740 176.519 0.052 0.000 1.047 33 W CA -0.028 57.440 57.345 0.205 0.000 1.236 33 W CB 2.568 32.073 29.460 0.075 0.000 1.394 33 W HN 1.290 nan 8.180 nan 0.000 0.466 34 A N 1.825 124.844 122.820 0.333 0.000 2.594 34 A HA 0.861 5.273 4.320 0.153 0.000 0.291 34 A C -1.361 176.412 177.584 0.315 0.000 1.105 34 A CA -0.696 51.380 52.037 0.067 0.000 0.694 34 A CB 2.075 20.814 19.000 -0.434 0.000 1.291 34 A HN 0.382 nan 8.150 nan 0.000 0.410 35 S N -1.171 114.629 115.700 0.167 0.000 2.549 35 S HA 0.573 5.135 4.470 0.153 0.000 0.280 35 S C -0.326 174.394 174.600 0.200 0.000 1.109 35 S CA -0.215 58.154 58.200 0.282 0.000 0.905 35 S CB 0.956 64.215 63.200 0.099 0.000 1.081 35 S HN 1.398 nan 8.310 nan 0.000 0.477 36 Y N 1.889 122.342 120.300 0.255 0.000 2.466 36 Y HA 0.625 5.267 4.550 0.152 0.000 0.272 36 Y C 1.248 177.162 175.900 0.023 0.000 1.169 36 Y CA 0.309 58.480 58.100 0.118 0.000 1.285 36 Y CB -0.019 38.418 38.460 -0.039 0.000 1.078 36 Y HN 0.782 nan 8.280 nan 0.000 0.523 37 G N -0.589 108.084 108.800 -0.213 0.000 4.205 37 G HA2 -0.029 4.022 3.960 0.153 0.000 0.200 37 G HA3 -0.029 4.022 3.960 0.153 0.000 0.200 37 G C -2.279 172.537 174.900 -0.139 0.000 1.190 37 G CA -0.394 44.633 45.100 -0.121 0.000 0.861 37 G HN 0.227 nan 8.290 nan 0.000 0.326 38 P HA 0.242 nan 4.420 nan 0.000 0.271 38 P C 1.262 178.515 177.300 -0.079 0.000 1.233 38 P CA 1.087 64.132 63.100 -0.092 0.000 0.789 38 P CB 0.649 32.339 31.700 -0.015 0.000 0.951 39 T N -3.195 111.313 114.554 -0.077 0.000 2.995 39 T HA -0.072 4.370 4.350 0.153 0.000 0.269 39 T C 0.865 175.456 174.700 -0.182 0.000 1.091 39 T CA 0.601 62.637 62.100 -0.106 0.000 1.128 39 T CB -0.421 68.394 68.868 -0.088 0.000 0.891 39 T HN 0.338 nan 8.240 nan 0.000 0.492 40 Q N 0.958 120.599 119.800 -0.265 0.000 2.524 40 Q HA 0.287 4.719 4.340 0.153 0.000 0.246 40 Q C -0.314 175.306 176.000 -0.632 0.000 1.063 40 Q CA 0.415 55.896 55.803 -0.536 0.000 0.945 40 Q CB 0.503 28.754 28.738 -0.811 0.000 1.292 40 Q HN 0.412 nan 8.270 nan 0.000 0.518 41 K N 0.618 120.592 120.400 -0.710 0.000 2.435 41 K HA 0.474 4.886 4.320 0.153 0.000 0.251 41 K C -1.177 175.231 176.600 -0.319 0.000 0.954 41 K CA -0.669 55.433 56.287 -0.309 0.000 0.820 41 K CB 1.869 34.360 32.500 -0.016 0.000 1.292 41 K HN 0.512 nan 8.250 nan 0.000 0.436 42 W N 0.187 121.747 121.300 0.433 0.000 2.864 42 W HA 0.372 5.122 4.660 0.150 0.000 0.343 42 W C 0.293 177.126 176.519 0.523 0.000 1.109 42 W CA -0.959 56.673 57.345 0.479 0.000 1.192 42 W CB 1.920 31.582 29.460 0.336 0.000 1.426 42 W HN 0.769 nan 8.180 nan 0.000 0.529 43 G N 1.249 110.329 108.800 0.466 0.000 2.553 43 G HA2 0.254 4.306 3.960 0.153 0.000 0.278 43 G HA3 0.254 4.306 3.960 0.153 0.000 0.278 43 G C -1.848 173.091 174.900 0.065 0.000 1.349 43 G CA -0.755 44.368 45.100 0.037 0.000 1.037 43 G HN 0.112 nan 8.290 nan 0.000 0.508 44 P HA -0.028 nan 4.420 nan 0.000 0.228 44 P C 1.258 178.404 177.300 -0.257 0.000 1.151 44 P CA 0.972 63.596 63.100 -0.792 0.000 0.770 44 P CB 0.175 31.341 31.700 -0.890 0.000 0.786 45 Q N -0.967 118.788 119.800 -0.073 0.000 2.451 45 Q HA 0.220 4.652 4.340 0.153 0.000 0.206 45 Q C 1.230 177.326 176.000 0.162 0.000 0.947 45 Q CA 0.442 56.275 55.803 0.050 0.000 0.937 45 Q CB -0.192 28.603 28.738 0.095 0.000 1.025 45 Q HN 0.181 nan 8.270 nan 0.000 0.511 46 G N 2.154 111.061 108.800 0.179 0.000 2.598 46 G HA2 -0.273 3.779 3.960 0.153 0.000 0.244 46 G HA3 -0.273 3.779 3.960 0.153 0.000 0.244 46 G C -0.943 173.936 174.900 -0.036 0.000 1.302 46 G CA -0.130 45.045 45.100 0.125 0.000 0.903 46 G HN 0.332 nan 8.290 nan 0.000 0.575 47 D N 0.692 120.842 120.400 -0.417 0.000 2.460 47 D HA 0.382 5.113 4.640 0.153 0.000 0.232 47 D C 1.852 177.738 176.300 -0.689 0.000 1.079 47 D CA -0.312 53.246 54.000 -0.737 0.000 0.864 47 D CB 0.415 40.455 40.800 -1.266 0.000 1.048 47 D HN 0.651 nan 8.370 nan 0.000 0.523 48 R N 2.474 122.485 120.500 -0.815 0.000 2.285 48 R HA -0.005 4.427 4.340 0.153 0.000 0.213 48 R C 0.436 176.292 176.300 -0.739 0.000 1.068 48 R CA 0.848 56.032 56.100 -1.526 0.000 1.004 48 R CB -0.008 29.748 30.300 -0.907 0.000 0.873 48 R HN 0.362 nan 8.270 nan 0.000 0.467 49 E N 0.150 120.140 120.200 -0.349 0.000 2.447 49 E HA -0.023 4.419 4.350 0.153 0.000 0.195 49 E C -0.394 176.162 176.600 -0.074 0.000 1.028 49 E CA -0.011 56.308 56.400 -0.134 0.000 0.876 49 E CB 0.148 29.844 29.700 -0.007 0.000 0.885 49 E HN 0.348 nan 8.360 nan 0.000 0.500 50 H N 2.190 121.119 119.070 -0.235 0.000 2.527 50 H HA 0.154 4.802 4.556 0.153 0.000 0.321 50 H C -2.133 173.116 175.328 -0.131 0.000 1.087 50 H CA -2.190 53.744 56.048 -0.190 0.000 1.337 50 H CB 0.766 30.316 29.762 -0.354 0.000 1.440 50 H HN -0.124 nan 8.280 nan 0.000 0.490 51 P HA 0.036 nan 4.420 nan 0.000 0.272 51 P C -0.524 176.639 177.300 -0.229 0.000 1.223 51 P CA -0.382 62.558 63.100 -0.267 0.000 0.784 51 P CB 0.868 32.412 31.700 -0.260 0.000 0.923 52 D N 1.541 121.897 120.400 -0.074 0.000 2.338 52 D HA 0.013 4.745 4.640 0.153 0.000 0.255 52 D C 0.177 176.464 176.300 -0.021 0.000 1.237 52 D CA 0.264 54.257 54.000 -0.011 0.000 0.883 52 D CB 0.371 41.215 40.800 0.073 0.000 1.087 52 D HN 0.234 nan 8.370 nan 0.000 0.485 53 Q N 2.381 122.166 119.800 -0.025 0.000 2.186 53 Q HA 0.376 4.808 4.340 0.153 0.000 0.241 53 Q C 0.566 176.588 176.000 0.036 0.000 0.849 53 Q CA -0.368 55.431 55.803 -0.007 0.000 1.053 53 Q CB 1.009 29.734 28.738 -0.023 0.000 1.146 53 Q HN 0.645 nan 8.270 nan 0.000 0.475 54 G N 1.133 109.982 108.800 0.083 0.000 2.337 54 G HA2 -0.153 3.899 3.960 0.153 0.000 0.134 54 G HA3 -0.153 3.899 3.960 0.153 0.000 0.134 54 G C -0.264 174.658 174.900 0.036 0.000 1.052 54 G CA -0.725 44.450 45.100 0.125 0.000 0.737 54 G HN 0.217 nan 8.290 nan 0.000 0.485 55 L N 0.575 121.762 121.223 -0.061 0.000 2.483 55 L HA 0.275 4.707 4.340 0.153 0.000 0.276 55 L C 2.497 179.166 176.870 -0.335 0.000 1.213 55 L CA 0.021 54.740 54.840 -0.202 0.000 0.843 55 L CB 0.444 42.366 42.059 -0.229 0.000 1.107 55 L HN 0.419 nan 8.230 nan 0.000 0.487 56 I N -0.803 119.664 120.570 -0.171 0.000 2.567 56 I HA -0.091 4.171 4.170 0.153 0.000 0.257 56 I C 0.812 176.790 176.117 -0.232 0.000 1.184 56 I CA 0.717 61.934 61.300 -0.138 0.000 1.451 56 I CB -0.113 37.886 38.000 -0.003 0.000 1.089 56 I HN 0.450 nan 8.210 nan 0.000 0.441 57 C N 2.092 121.212 119.300 -0.301 0.000 2.442 57 C HA 0.433 4.985 4.460 0.153 0.000 0.335 57 C C 1.238 176.042 174.990 -0.310 0.000 1.134 57 C CA -0.604 58.258 59.018 -0.261 0.000 1.344 57 C CB 0.375 28.028 27.740 -0.145 0.000 1.956 57 C HN 0.385 nan 8.230 nan 0.000 0.438 58 H N 1.460 120.493 119.070 -0.061 0.000 2.551 58 H HA 0.059 4.707 4.556 0.154 0.000 0.266 58 H C 0.632 175.895 175.328 -0.107 0.000 0.977 58 H CA 0.761 56.764 56.048 -0.074 0.000 1.163 58 H CB 0.367 30.097 29.762 -0.054 0.000 1.381 58 H HN 0.705 nan 8.280 nan 0.000 0.581 59 D N 0.462 120.840 120.400 -0.036 0.000 2.342 59 D HA 0.317 5.049 4.640 0.153 0.000 0.221 59 D C 0.379 176.562 176.300 -0.195 0.000 1.101 59 D CA 0.126 54.068 54.000 -0.096 0.000 0.837 59 D CB 0.652 41.415 40.800 -0.061 0.000 0.938 59 D HN 0.253 nan 8.370 nan 0.000 0.508 60 A N -0.102 122.581 122.820 -0.228 0.000 2.587 60 A HA 0.553 4.965 4.320 0.153 0.000 0.293 60 A C -0.870 176.546 177.584 -0.281 0.000 1.087 60 A CA -0.684 51.172 52.037 -0.303 0.000 0.692 60 A CB 0.999 19.887 19.000 -0.187 0.000 1.291 60 A HN -0.113 nan 8.150 nan 0.000 0.407 61 F N 0.137 120.017 119.950 -0.116 0.000 2.444 61 F HA 0.348 4.965 4.527 0.151 0.000 0.331 61 F C 1.422 177.077 175.800 -0.241 0.000 1.167 61 F CA -0.434 57.474 58.000 -0.154 0.000 1.262 61 F CB 0.431 39.346 39.000 -0.141 0.000 1.196 61 F HN 0.618 nan 8.300 nan 0.000 0.583 62 C N 2.565 121.820 119.300 -0.074 0.000 2.590 62 C HA 0.402 4.954 4.460 0.153 0.000 0.411 62 C C 1.288 176.008 174.990 -0.450 0.000 1.420 62 C CA 0.868 59.659 59.018 -0.378 0.000 1.643 62 C CB -1.332 26.069 27.740 -0.565 0.000 2.528 62 C HN 1.173 nan 8.230 nan 0.000 0.606 63 G N 4.055 112.541 108.800 -0.523 0.000 2.157 63 G HA2 0.051 4.103 3.960 0.153 0.000 0.239 63 G HA3 0.051 4.103 3.960 0.153 0.000 0.239 63 G C 0.179 174.941 174.900 -0.231 0.000 0.982 63 G CA 0.230 45.044 45.100 -0.476 0.000 0.650 63 G HN 1.674 nan 8.290 nan 0.000 0.527 64 A N -0.403 122.295 122.820 -0.202 0.000 2.304 64 A HA 0.795 5.207 4.320 0.153 0.000 0.271 64 A C 0.292 177.868 177.584 -0.015 0.000 1.091 64 A CA -0.053 51.950 52.037 -0.056 0.000 0.812 64 A CB 0.905 19.865 19.000 -0.066 0.000 1.056 64 A HN 1.470 nan 8.150 nan 0.000 0.489 65 L N 2.306 123.534 121.223 0.010 0.000 2.331 65 L HA 0.555 4.987 4.340 0.153 0.000 0.278 65 L C 0.075 176.933 176.870 -0.021 0.000 1.106 65 L CA 0.260 55.148 54.840 0.080 0.000 0.824 65 L CB 0.980 43.036 42.059 -0.006 0.000 1.142 65 L HN 0.798 nan 8.230 nan 0.000 0.443 66 V N 3.297 123.214 119.914 0.005 0.000 3.156 66 V HA 0.778 4.990 4.120 0.153 0.000 0.311 66 V C -0.463 175.611 176.094 -0.034 0.000 1.208 66 V CA -0.760 61.513 62.300 -0.045 0.000 1.063 66 V CB 1.892 33.682 31.823 -0.054 0.000 1.098 66 V HN 1.048 nan 8.190 nan 0.000 0.452 67 M N 0.198 119.759 119.600 -0.065 0.000 2.622 67 M HA 0.749 5.321 4.480 0.153 0.000 0.276 67 M C -1.671 174.596 176.300 -0.055 0.000 1.265 67 M CA -0.798 54.462 55.300 -0.067 0.000 0.850 67 M CB 2.675 35.208 32.600 -0.113 0.000 1.720 67 M HN 0.649 nan 8.290 nan 0.000 0.465 68 K N 1.364 121.735 120.400 -0.049 0.000 2.375 68 K HA 0.762 5.173 4.320 0.153 0.000 0.249 68 K C -1.538 175.040 176.600 -0.037 0.000 0.942 68 K CA -0.650 55.616 56.287 -0.035 0.000 0.806 68 K CB 2.977 35.461 32.500 -0.027 0.000 1.227 68 K HN 0.673 nan 8.250 nan 0.000 0.430 69 I N 2.382 122.940 120.570 -0.020 0.000 2.411 69 I HA 0.221 4.483 4.170 0.153 0.000 0.284 69 I C 0.839 176.962 176.117 0.010 0.000 1.012 69 I CA -0.180 61.117 61.300 -0.004 0.000 1.119 69 I CB 1.247 39.241 38.000 -0.009 0.000 1.261 69 I HN 0.980 nan 8.210 nan 0.000 0.448 70 G N 6.197 115.004 108.800 0.011 0.000 2.651 70 G HA2 -0.412 3.639 3.960 0.153 0.000 0.315 70 G HA3 -0.412 3.639 3.960 0.153 0.000 0.315 70 G C 0.665 175.567 174.900 0.003 0.000 1.258 70 G CA 0.886 45.992 45.100 0.011 0.000 1.002 70 G HN 0.902 nan 8.290 nan 0.000 0.551 71 N N 1.460 120.164 118.700 0.007 0.000 2.434 71 N HA 0.206 5.038 4.740 0.153 0.000 0.196 71 N C 1.046 176.557 175.510 0.002 0.000 1.183 71 N CA 1.197 54.249 53.050 0.003 0.000 0.849 71 N CB -0.347 38.143 38.487 0.005 0.000 0.992 71 N HN 1.160 nan 8.380 nan 0.000 0.460 72 S N -1.380 114.321 115.700 0.002 0.000 2.624 72 S HA 0.579 5.141 4.470 0.153 0.000 0.263 72 S C 0.861 175.460 174.600 -0.001 0.000 1.287 72 S CA -0.371 57.830 58.200 0.001 0.000 0.990 72 S CB 0.740 63.941 63.200 0.001 0.000 0.950 72 S HN 0.318 nan 8.310 nan 0.000 0.561 73 G N 0.411 109.211 108.800 0.001 0.000 2.621 73 G HA2 0.444 4.496 3.960 0.153 0.000 0.271 73 G HA3 0.444 4.496 3.960 0.153 0.000 0.271 73 G C 0.218 175.114 174.900 -0.007 0.000 1.236 73 G CA -0.214 44.886 45.100 -0.000 0.000 0.958 73 G HN 1.176 nan 8.290 nan 0.000 0.512 74 T N -1.757 112.787 114.554 -0.015 0.000 2.930 74 T HA 0.455 4.897 4.350 0.153 0.000 0.306 74 T C 0.087 174.772 174.700 -0.025 0.000 1.045 74 T CA -0.076 62.007 62.100 -0.028 0.000 1.134 74 T CB 0.516 69.356 68.868 -0.046 0.000 0.961 74 T HN 0.294 nan 8.240 nan 0.000 0.545 75 I N 3.974 124.522 120.570 -0.036 0.000 2.466 75 I HA 0.361 4.623 4.170 0.153 0.000 0.289 75 I C -2.496 173.568 176.117 -0.087 0.000 1.026 75 I CA -3.127 58.153 61.300 -0.034 0.000 1.078 75 I CB 2.540 40.535 38.000 -0.008 0.000 1.249 75 I HN 0.423 nan 8.210 nan 0.000 0.429 76 P HA 0.081 nan 4.420 nan 0.000 0.271 76 P C 0.381 177.570 177.300 -0.185 0.000 1.220 76 P CA -0.040 62.985 63.100 -0.125 0.000 0.768 76 P CB 1.193 32.824 31.700 -0.116 0.000 0.848 77 V N 2.085 121.888 119.914 -0.185 0.000 2.908 77 V HA -0.036 4.176 4.120 0.153 0.000 0.240 77 V C 1.047 177.030 176.094 -0.185 0.000 1.117 77 V CA 0.887 63.050 62.300 -0.228 0.000 1.133 77 V CB -1.477 30.230 31.823 -0.193 0.000 0.857 77 V HN 0.672 nan 8.190 nan 0.000 0.478 78 N N 0.345 118.949 118.700 -0.160 0.000 1.222 78 N HA -0.343 4.489 4.740 0.153 0.000 0.134 78 N C 1.324 176.714 175.510 -0.200 0.000 0.787 78 N CA 2.119 55.075 53.050 -0.158 0.000 0.929 78 N CB -1.226 37.194 38.487 -0.112 0.000 1.170 78 N HN 0.535 nan 8.380 nan 0.000 0.541 79 T N -2.006 112.452 114.554 -0.161 0.000 3.035 79 T HA 0.404 4.846 4.350 0.153 0.000 0.268 79 T C 0.860 175.483 174.700 -0.129 0.000 1.109 79 T CA 1.237 63.238 62.100 -0.165 0.000 1.119 79 T CB -0.209 68.589 68.868 -0.118 0.000 0.900 79 T HN 1.150 nan 8.240 nan 0.000 0.503 80 G N 0.086 108.813 108.800 -0.123 0.000 2.369 80 G HA2 0.382 4.434 3.960 0.153 0.000 0.307 80 G HA3 0.382 4.434 3.960 0.153 0.000 0.307 80 G C -2.247 172.588 174.900 -0.109 0.000 1.327 80 G CA -1.053 43.985 45.100 -0.103 0.000 0.963 80 G HN 0.425 nan 8.290 nan 0.000 0.590 81 L N -0.366 120.800 121.223 -0.096 0.000 2.436 81 L HA 0.676 5.108 4.340 0.153 0.000 0.268 81 L C -1.228 175.708 176.870 0.110 0.000 0.974 81 L CA -0.679 54.106 54.840 -0.090 0.000 0.826 81 L CB 2.466 44.259 42.059 -0.443 0.000 1.291 81 L HN 0.579 nan 8.230 nan 0.000 0.406 82 F N 3.466 123.449 119.950 0.055 0.000 2.402 82 F HA 0.490 5.024 4.527 0.011 0.000 0.355 82 F C 0.656 176.543 175.800 0.144 0.000 1.123 82 F CA -0.461 57.588 58.000 0.081 0.000 1.021 82 F CB 0.726 39.759 39.000 0.055 0.000 1.160 82 F HN 0.473 nan 8.300 nan 0.000 0.451 83 R N 3.724 124.024 120.500 -0.333 0.000 3.158 83 R HA -0.271 4.161 4.340 0.153 0.000 0.244 83 R C -1.429 174.943 176.300 0.120 0.000 0.900 83 R CA 0.740 56.733 56.100 -0.179 0.000 0.618 83 R CB -1.312 28.768 30.300 -0.366 0.000 1.061 83 R HN 0.702 nan 8.270 nan 0.000 0.471 84 W N 0.934 122.221 121.300 -0.023 0.000 2.496 84 W HA 0.515 5.265 4.660 0.150 0.000 0.327 84 W C -0.546 176.002 176.519 0.048 0.000 1.086 84 W CA -0.638 56.718 57.345 0.019 0.000 1.222 84 W CB 1.182 30.650 29.460 0.012 0.000 1.304 84 W HN -0.048 nan 8.180 nan 0.000 0.547 85 V N 6.010 125.616 119.914 -0.513 0.000 2.495 85 V HA 0.660 4.872 4.120 0.153 0.000 0.298 85 V C 0.455 175.753 176.094 -1.328 0.000 1.031 85 V CA -1.079 60.898 62.300 -0.539 0.000 0.871 85 V CB 0.782 32.452 31.823 -0.254 0.000 0.988 85 V HN 0.776 nan 8.190 nan 0.000 0.432 86 A N 6.611 128.734 122.820 -1.163 0.000 2.366 86 A HA 0.700 5.112 4.320 0.153 0.000 0.249 86 A C -2.177 175.079 177.584 -0.546 0.000 1.084 86 A CA -1.003 50.319 52.037 -1.191 0.000 0.794 86 A CB -0.377 18.027 19.000 -0.994 0.000 1.034 86 A HN 0.711 nan 8.150 nan 0.000 0.491 87 P HA 0.026 nan 4.420 nan 0.000 0.270 87 P C -0.218 177.015 177.300 -0.111 0.000 1.227 87 P CA -0.405 62.591 63.100 -0.173 0.000 0.788 87 P CB 0.253 31.901 31.700 -0.086 0.000 0.926 88 N N 1.592 120.248 118.700 -0.073 0.000 2.357 88 N HA -0.089 4.743 4.740 0.153 0.000 0.257 88 N C 0.397 175.896 175.510 -0.018 0.000 1.250 88 N CA 0.893 53.919 53.050 -0.039 0.000 0.862 88 N CB -0.900 37.567 38.487 -0.033 0.000 1.066 88 N HN 0.432 nan 8.380 nan 0.000 0.468 89 N N -1.095 117.606 118.700 0.002 0.000 2.936 89 N HA -0.214 4.618 4.740 0.153 0.000 0.236 89 N C -0.751 174.779 175.510 0.033 0.000 0.930 89 N CA 0.414 53.474 53.050 0.017 0.000 0.966 89 N CB -0.874 37.617 38.487 0.006 0.000 1.090 89 N HN 0.171 nan 8.380 nan 0.000 0.592 90 V N 1.082 121.015 119.914 0.033 0.000 2.572 90 V HA 0.268 4.480 4.120 0.153 0.000 0.291 90 V C 0.431 176.611 176.094 0.144 0.000 1.039 90 V CA 0.628 62.950 62.300 0.036 0.000 1.055 90 V CB 1.490 33.282 31.823 -0.050 0.000 0.969 90 V HN 0.163 nan 8.190 nan 0.000 0.482 91 Q N 2.843 122.723 119.800 0.133 0.000 2.386 91 Q HA 0.584 5.016 4.340 0.153 0.000 0.274 91 Q C -0.485 175.587 176.000 0.119 0.000 1.011 91 Q CA 0.307 56.217 55.803 0.178 0.000 0.867 91 Q CB 2.350 31.148 28.738 0.101 0.000 1.409 91 Q HN 1.087 nan 8.270 nan 0.000 0.395 92 G N 1.076 109.956 108.800 0.132 0.000 2.316 92 G HA2 0.342 4.394 3.960 0.153 0.000 0.349 92 G HA3 0.342 4.394 3.960 0.153 0.000 0.349 92 G C -1.287 173.654 174.900 0.068 0.000 1.274 92 G CA -0.267 44.876 45.100 0.071 0.000 1.018 92 G HN 0.904 nan 8.290 nan 0.000 0.486 93 A N -0.403 122.429 122.820 0.020 0.000 2.477 93 A HA 0.614 5.026 4.320 0.153 0.000 0.246 93 A C 0.658 178.223 177.584 -0.033 0.000 1.078 93 A CA 0.056 52.084 52.037 -0.015 0.000 0.770 93 A CB -0.127 18.849 19.000 -0.040 0.000 1.011 93 A HN 0.993 nan 8.150 nan 0.000 0.494 94 I N 2.186 122.716 120.570 -0.068 0.000 2.416 94 I HA 0.195 4.457 4.170 0.153 0.000 0.288 94 I C 0.247 176.261 176.117 -0.172 0.000 1.051 94 I CA 0.296 61.534 61.300 -0.103 0.000 1.375 94 I CB 1.149 39.082 38.000 -0.112 0.000 1.407 94 I HN 0.539 nan 8.210 nan 0.000 0.516 95 T N 7.460 121.937 114.554 -0.128 0.000 2.807 95 T HA 0.567 5.009 4.350 0.153 0.000 0.279 95 T C -0.232 174.411 174.700 -0.096 0.000 0.993 95 T CA -0.508 61.517 62.100 -0.125 0.000 0.970 95 T CB 1.208 70.030 68.868 -0.077 0.000 0.950 95 T HN 0.267 nan 8.240 nan 0.000 0.441 96 L N 4.342 125.514 121.223 -0.085 0.000 2.309 96 L HA 0.709 5.141 4.340 0.153 0.000 0.282 96 L C -0.562 176.344 176.870 0.059 0.000 1.036 96 L CA -0.803 54.032 54.840 -0.008 0.000 0.806 96 L CB 1.142 43.218 42.059 0.028 0.000 1.220 96 L HN 0.518 nan 8.230 nan 0.000 0.429 97 I N 1.411 122.042 120.570 0.102 0.000 2.722 97 I HA 0.253 4.515 4.170 0.153 0.000 0.295 97 I C -1.111 175.169 176.117 0.271 0.000 1.161 97 I CA -0.790 60.608 61.300 0.164 0.000 1.032 97 I CB 2.159 40.222 38.000 0.106 0.000 1.244 97 I HN 0.339 nan 8.210 nan 0.000 0.421 98 Y N 4.313 124.744 120.300 0.217 0.000 2.377 98 Y HA 0.211 4.852 4.550 0.151 0.000 0.330 98 Y C 0.404 176.423 175.900 0.198 0.000 1.108 98 Y CA 0.014 58.251 58.100 0.228 0.000 1.308 98 Y CB 0.583 39.163 38.460 0.201 0.000 1.216 98 Y HN 0.531 nan 8.280 nan 0.000 0.518 99 N N 4.969 123.509 118.700 -0.267 0.000 2.401 99 N HA 0.148 4.980 4.740 0.153 0.000 0.255 99 N C -1.415 173.865 175.510 -0.383 0.000 1.110 99 N CA 0.208 53.119 53.050 -0.231 0.000 0.949 99 N CB 0.122 38.465 38.487 -0.239 0.000 1.110 99 N HN 0.739 nan 8.380 nan 0.000 0.490 100 D N 1.181 121.432 120.400 -0.247 0.000 2.664 100 D HA 0.344 5.076 4.640 0.153 0.000 0.292 100 D C -1.102 175.118 176.300 -0.133 0.000 1.214 100 D CA -0.470 53.308 54.000 -0.370 0.000 0.932 100 D CB 1.639 41.963 40.800 -0.793 0.000 1.420 100 D HN 0.064 nan 8.370 nan 0.000 0.471 101 V N 2.334 122.193 119.914 -0.092 0.000 2.530 101 V HA 0.315 4.527 4.120 0.153 0.000 0.282 101 V C -1.928 174.273 176.094 0.179 0.000 1.048 101 V CA -1.212 61.111 62.300 0.037 0.000 0.997 101 V CB 1.080 32.919 31.823 0.027 0.000 0.987 101 V HN 0.459 nan 8.190 nan 0.000 0.477 102 P HA 0.130 nan 4.420 nan 0.000 0.264 102 P C 0.958 178.364 177.300 0.177 0.000 1.183 102 P CA 1.485 64.712 63.100 0.211 0.000 0.763 102 P CB 0.443 32.208 31.700 0.108 0.000 0.807 103 G N 2.293 111.207 108.800 0.191 0.000 2.184 103 G HA2 -0.273 3.779 3.960 0.153 0.000 0.264 103 G HA3 -0.273 3.779 3.960 0.153 0.000 0.264 103 G C 0.623 175.627 174.900 0.173 0.000 0.975 103 G CA 0.643 45.831 45.100 0.147 0.000 0.642 103 G HN 0.715 nan 8.290 nan 0.000 0.536 104 T N -3.438 111.257 114.554 0.235 0.000 3.182 104 T HA 0.444 4.886 4.350 0.153 0.000 0.277 104 T C 1.321 176.112 174.700 0.152 0.000 1.013 104 T CA 0.385 62.575 62.100 0.150 0.000 0.900 104 T CB -0.040 68.878 68.868 0.084 0.000 1.098 104 T HN 0.215 nan 8.240 nan 0.000 0.543 105 Y N 1.638 121.983 120.300 0.076 0.000 2.561 105 Y HA 0.329 4.970 4.550 0.152 0.000 0.291 105 Y C 2.514 178.444 175.900 0.050 0.000 1.141 105 Y CA 0.258 58.407 58.100 0.082 0.000 1.303 105 Y CB -0.481 38.023 38.460 0.072 0.000 1.015 105 Y HN 0.447 nan 8.280 nan 0.000 0.547 106 G N 0.757 109.665 108.800 0.181 0.000 2.448 106 G HA2 -0.287 3.764 3.960 0.153 0.000 0.219 106 G HA3 -0.287 3.764 3.960 0.153 0.000 0.219 106 G C 1.285 176.224 174.900 0.065 0.000 1.127 106 G CA 1.114 46.277 45.100 0.104 0.000 0.766 106 G HN 0.476 nan 8.290 nan 0.000 0.552 107 N N 0.376 119.111 118.700 0.059 0.000 2.276 107 N HA 0.070 4.902 4.740 0.153 0.000 0.212 107 N C -0.173 175.343 175.510 0.011 0.000 1.127 107 N CA -0.494 52.574 53.050 0.030 0.000 0.834 107 N CB -0.288 38.216 38.487 0.029 0.000 1.014 107 N HN 0.017 nan 8.380 nan 0.000 0.491 108 N N 0.506 119.213 118.700 0.012 0.000 2.483 108 N HA 0.354 5.186 4.740 0.153 0.000 0.269 108 N C -0.336 175.125 175.510 -0.081 0.000 1.209 108 N CA -0.210 52.817 53.050 -0.038 0.000 0.969 108 N CB 1.299 39.749 38.487 -0.063 0.000 1.173 108 N HN 0.398 nan 8.380 nan 0.000 0.475 109 S N -1.563 114.057 115.700 -0.133 0.000 2.579 109 S HA 0.868 5.430 4.470 0.153 0.000 0.272 109 S C 0.074 174.568 174.600 -0.178 0.000 1.141 109 S CA -0.236 57.891 58.200 -0.121 0.000 0.843 109 S CB 1.535 64.692 63.200 -0.071 0.000 1.122 109 S HN 0.960 nan 8.310 nan 0.000 0.468 110 G N 0.691 109.404 108.800 -0.145 0.000 2.725 110 G HA2 0.350 4.402 3.960 0.153 0.000 0.220 110 G HA3 0.350 4.402 3.960 0.153 0.000 0.220 110 G C -0.269 174.473 174.900 -0.263 0.000 1.357 110 G CA 0.129 45.137 45.100 -0.153 0.000 0.866 110 G HN 2.487 nan 8.290 nan 0.000 0.548 111 S N -1.600 113.931 115.700 -0.282 0.000 2.587 111 S HA 0.779 5.341 4.470 0.153 0.000 0.269 111 S C -1.258 173.159 174.600 -0.305 0.000 1.154 111 S CA -0.824 57.193 58.200 -0.306 0.000 0.824 111 S CB 1.803 64.942 63.200 -0.101 0.000 1.118 111 S HN 1.457 nan 8.310 nan 0.000 0.462 112 F N 1.518 121.502 119.950 0.057 0.000 2.443 112 F HA 0.721 5.344 4.527 0.160 0.000 0.335 112 F C 0.883 176.709 175.800 0.043 0.000 1.104 112 F CA -0.955 57.074 58.000 0.048 0.000 1.013 112 F CB 2.004 41.050 39.000 0.076 0.000 1.136 112 F HN 0.705 nan 8.300 nan 0.000 0.470 113 S N 2.465 118.295 115.700 0.216 0.000 2.475 113 S HA 0.736 5.298 4.470 0.153 0.000 0.281 113 S C -0.958 173.702 174.600 0.100 0.000 1.198 113 S CA -0.378 57.884 58.200 0.104 0.000 1.063 113 S CB 0.282 63.511 63.200 0.047 0.000 0.972 113 S HN 0.403 nan 8.310 nan 0.000 0.486 114 V N 6.146 126.118 119.914 0.098 0.000 2.709 114 V HA 0.529 4.741 4.120 0.153 0.000 0.308 114 V C -0.445 175.710 176.094 0.102 0.000 1.062 114 V CA -1.054 61.335 62.300 0.149 0.000 0.901 114 V CB 2.131 34.135 31.823 0.301 0.000 1.003 114 V HN 0.870 nan 8.190 nan 0.000 0.425 115 N N 3.936 122.696 118.700 0.100 0.000 2.321 115 N HA 0.706 5.538 4.740 0.153 0.000 0.299 115 N C -1.319 174.293 175.510 0.170 0.000 1.048 115 N CA -0.391 52.717 53.050 0.097 0.000 0.836 115 N CB 2.811 41.320 38.487 0.037 0.000 1.269 115 N HN 0.533 nan 8.380 nan 0.000 0.486 116 I N 0.656 121.373 120.570 0.245 0.000 2.499 116 I HA 0.480 4.742 4.170 0.153 0.000 0.288 116 I C 0.318 176.530 176.117 0.159 0.000 1.048 116 I CA -0.789 60.628 61.300 0.194 0.000 1.062 116 I CB 2.272 40.402 38.000 0.217 0.000 1.238 116 I HN 0.408 nan 8.210 nan 0.000 0.426 117 G N 4.538 113.399 108.800 0.101 0.000 2.574 117 G HA2 0.549 4.601 3.960 0.153 0.000 0.299 117 G HA3 0.549 4.601 3.960 0.153 0.000 0.299 117 G C -1.284 173.654 174.900 0.064 0.000 1.298 117 G CA -0.718 44.429 45.100 0.079 0.000 0.952 117 G HN 0.412 nan 8.290 nan 0.000 0.477 118 K N 1.253 121.683 120.400 0.051 0.000 2.201 118 K HA 0.279 4.691 4.320 0.153 0.000 0.278 118 K C -0.731 175.873 176.600 0.006 0.000 1.027 118 K CA -0.555 55.753 56.287 0.034 0.000 0.909 118 K CB 1.452 33.962 32.500 0.017 0.000 1.062 118 K HN 0.463 nan 8.250 nan 0.000 0.465 119 D N 1.889 122.284 120.400 -0.008 0.000 2.432 119 D HA 0.081 4.813 4.640 0.153 0.000 0.258 119 D C 0.224 176.507 176.300 -0.029 0.000 1.146 119 D CA -0.376 53.603 54.000 -0.035 0.000 1.015 119 D CB 0.871 41.627 40.800 -0.073 0.000 1.107 119 D HN 0.304 nan 8.370 nan 0.000 0.529 120 Q N 0.038 119.819 119.800 -0.031 0.000 2.361 120 Q HA 0.285 4.717 4.340 0.153 0.000 0.276 120 Q C 0.038 176.022 176.000 -0.027 0.000 1.022 120 Q CA 0.312 56.101 55.803 -0.024 0.000 0.898 120 Q CB 0.829 29.556 28.738 -0.018 0.000 1.246 120 Q HN 0.475 nan 8.270 nan 0.000 0.410 121 S N 0.000 115.684 115.700 -0.026 0.000 2.498 121 S HA 0.000 4.562 4.470 0.153 0.000 0.327 121 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 121 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517