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 3moq_1_C DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYVFF AEDVGSNKGA DATA SEQUENCE IIGLMVGGVV IGGEKGAGTA LTVKAA 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 0.000 177.777 177.584 0.322 0.000 1.274 1 A CA 0.000 52.136 52.037 0.166 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 W N -0.239 121.062 121.300 0.002 0.000 3.213 2 W HA 0.652 5.312 4.660 0.001 0.000 0.318 2 W C -2.109 174.422 176.519 0.021 0.000 1.248 2 W CA -1.073 56.281 57.345 0.015 0.000 1.187 2 W CB 0.591 30.053 29.460 0.004 0.000 1.403 2 W HN 0.681 nan 8.180 nan 0.000 0.556 3 V N 2.626 122.581 119.914 0.069 0.000 2.394 3 V HA 0.103 4.223 4.120 0.000 0.000 0.282 3 V C -0.406 175.620 176.094 -0.114 0.000 1.031 3 V CA 0.048 62.279 62.300 -0.114 0.000 0.881 3 V CB 1.199 33.010 31.823 -0.021 0.000 0.982 3 V HN 0.464 nan 8.190 nan 0.000 0.451 4 D N 4.617 124.776 120.400 -0.402 0.000 2.456 4 D HA 0.173 4.813 4.640 0.000 0.000 0.219 4 D C -0.072 176.150 176.300 -0.130 0.000 1.126 4 D CA -0.084 53.750 54.000 -0.277 0.000 0.890 4 D CB 0.838 41.281 40.800 -0.595 0.000 1.025 4 D HN 0.641 nan 8.370 nan 0.000 0.511 5 Q N 2.688 122.476 119.800 -0.020 0.000 2.278 5 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 5 Q C -0.958 175.057 176.000 0.024 0.000 0.928 5 Q CA -0.564 55.223 55.803 -0.026 0.000 0.932 5 Q CB 0.860 29.598 28.738 -0.000 0.000 1.221 5 Q HN 0.467 nan 8.270 nan 0.000 0.434 6 T N 1.787 116.348 114.554 0.011 0.000 2.900 6 T HA 0.680 5.031 4.350 0.000 0.000 0.295 6 T C -2.776 171.938 174.700 0.022 0.000 1.044 6 T CA -1.926 60.189 62.100 0.024 0.000 0.995 6 T CB 1.812 70.688 68.868 0.013 0.000 1.072 6 T HN 0.434 nan 8.240 nan 0.000 0.473 7 P HA 0.427 nan 4.420 nan 0.000 0.279 7 P C 0.358 177.686 177.300 0.047 0.000 1.252 7 P CA -0.707 62.410 63.100 0.028 0.000 0.811 7 P CB 1.260 32.968 31.700 0.014 0.000 1.035 8 R N -0.118 120.411 120.500 0.049 0.000 2.115 8 R HA 0.061 4.401 4.340 0.000 0.000 0.226 8 R C 1.083 177.419 176.300 0.060 0.000 1.100 8 R CA 1.197 57.333 56.100 0.060 0.000 0.980 8 R CB -0.920 29.413 30.300 0.055 0.000 0.875 8 R HN 0.688 nan 8.270 nan 0.000 0.445 9 T N -2.647 111.934 114.554 0.046 0.000 2.909 9 T HA 0.789 5.139 4.350 0.000 0.000 0.299 9 T C -1.096 173.622 174.700 0.030 0.000 1.073 9 T CA -0.823 61.303 62.100 0.044 0.000 0.999 9 T CB 2.696 71.586 68.868 0.038 0.000 1.098 9 T HN 0.105 nan 8.240 nan 0.000 0.477 10 A N 1.741 124.579 122.820 0.030 0.000 2.427 10 A HA 0.737 5.057 4.320 0.000 0.000 0.298 10 A C -0.367 177.226 177.584 0.014 0.000 1.036 10 A CA -0.901 51.142 52.037 0.011 0.000 0.701 10 A CB 1.648 20.642 19.000 -0.010 0.000 1.250 10 A HN 0.887 nan 8.150 nan 0.000 0.412 11 T N 3.694 118.252 114.554 0.006 0.000 2.912 11 T HA 0.468 4.818 4.350 0.000 0.000 0.326 11 T C -0.421 174.277 174.700 -0.003 0.000 1.080 11 T CA -0.566 61.539 62.100 0.007 0.000 1.000 11 T CB 0.558 69.432 68.868 0.009 0.000 1.008 11 T HN 0.517 nan 8.240 nan 0.000 0.473 12 K N 2.233 122.630 120.400 -0.006 0.000 2.281 12 K HA 0.551 4.871 4.320 0.000 0.000 0.242 12 K C 0.031 176.625 176.600 -0.011 0.000 0.971 12 K CA -0.843 55.434 56.287 -0.016 0.000 0.834 12 K CB 2.182 34.663 32.500 -0.032 0.000 1.181 12 K HN 0.557 nan 8.250 nan 0.000 0.435 13 E N 0.630 120.820 120.200 -0.016 0.000 2.248 13 E HA 0.195 4.545 4.350 0.000 0.000 0.272 13 E C -0.440 176.149 176.600 -0.017 0.000 1.008 13 E CA -0.721 55.672 56.400 -0.012 0.000 0.856 13 E CB 0.926 30.619 29.700 -0.013 0.000 1.120 13 E HN 0.544 nan 8.360 nan 0.000 0.397 14 T N -0.647 113.900 114.554 -0.012 0.000 2.934 14 T HA 0.253 4.604 4.350 0.000 0.000 0.306 14 T C 1.158 175.845 174.700 -0.022 0.000 1.042 14 T CA 0.162 62.253 62.100 -0.014 0.000 1.145 14 T CB 0.581 69.445 68.868 -0.007 0.000 0.982 14 T HN 0.820 nan 8.240 nan 0.000 0.544 15 G N 2.118 110.899 108.800 -0.030 0.000 2.258 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.233 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.233 15 G C 0.009 174.882 174.900 -0.045 0.000 1.006 15 G CA 0.151 45.230 45.100 -0.035 0.000 0.620 15 G HN 0.895 nan 8.290 nan 0.000 0.511 16 E N 0.661 120.833 120.200 -0.046 0.000 2.397 16 E HA 0.560 4.910 4.350 0.000 0.000 0.254 16 E C 0.074 176.627 176.600 -0.078 0.000 1.231 16 E CA 0.306 56.674 56.400 -0.055 0.000 0.954 16 E CB 0.673 30.345 29.700 -0.048 0.000 1.024 16 E HN 0.274 nan 8.360 nan 0.000 0.481 17 S N 0.500 116.148 115.700 -0.086 0.000 2.664 17 S HA 0.524 4.994 4.470 0.000 0.000 0.304 17 S C -0.850 173.677 174.600 -0.122 0.000 1.099 17 S CA -0.801 57.329 58.200 -0.118 0.000 1.003 17 S CB 1.074 64.206 63.200 -0.114 0.000 1.092 17 S HN 0.310 nan 8.310 nan 0.000 0.525 18 L N 1.830 122.955 121.223 -0.164 0.000 2.410 18 L HA 0.569 4.909 4.340 0.000 0.000 0.270 18 L C -1.338 175.419 176.870 -0.188 0.000 0.983 18 L CA -0.272 54.467 54.840 -0.168 0.000 0.822 18 L CB 2.010 43.944 42.059 -0.208 0.000 1.285 18 L HN 0.645 nan 8.230 nan 0.000 0.409 19 T N 5.928 120.396 114.554 -0.145 0.000 2.770 19 T HA 0.543 4.893 4.350 0.000 0.000 0.283 19 T C -0.056 174.578 174.700 -0.109 0.000 0.988 19 T CA -0.211 61.804 62.100 -0.140 0.000 0.957 19 T CB 1.152 69.961 68.868 -0.099 0.000 0.930 19 T HN 0.374 nan 8.240 nan 0.000 0.443 20 I N 4.042 124.540 120.570 -0.121 0.000 2.336 20 I HA 0.330 4.500 4.170 0.000 0.000 0.292 20 I C 0.237 176.385 176.117 0.051 0.000 0.991 20 I CA -0.796 60.502 61.300 -0.003 0.000 1.227 20 I CB 0.916 38.984 38.000 0.112 0.000 1.366 20 I HN 0.448 nan 8.210 nan 0.000 0.466 21 N N 5.384 124.098 118.700 0.024 0.000 2.443 21 N HA 0.483 5.223 4.740 0.000 0.000 0.295 21 N C -1.327 174.117 175.510 -0.110 0.000 1.076 21 N CA -0.342 52.694 53.050 -0.024 0.000 0.919 21 N CB 2.179 40.641 38.487 -0.042 0.000 1.176 21 N HN 0.483 nan 8.380 nan 0.000 0.487 22 c N 1.379 119.792 118.600 -0.313 0.000 2.482 22 c HA 0.551 5.121 4.570 0.000 0.000 0.317 22 c C -0.122 173.706 174.090 -0.438 0.000 1.197 22 c CA -0.781 55.233 56.329 -0.525 0.000 1.432 22 c CB 1.454 43.321 42.510 -1.073 0.000 2.062 22 c HN 0.463 nan 8.230 nan 0.000 0.471 23 V N 5.609 125.358 119.914 -0.275 0.000 2.638 23 V HA 0.515 4.635 4.120 0.000 0.000 0.306 23 V C -0.785 175.188 176.094 -0.202 0.000 1.052 23 V CA -0.549 61.651 62.300 -0.166 0.000 0.885 23 V CB 1.770 33.490 31.823 -0.171 0.000 0.999 23 V HN 0.841 nan 8.190 nan 0.000 0.424 24 L N 7.850 129.035 121.223 -0.064 0.000 2.325 24 L HA 0.500 4.840 4.340 0.000 0.000 0.284 24 L C 0.186 176.922 176.870 -0.224 0.000 1.089 24 L CA -0.094 54.684 54.840 -0.104 0.000 0.836 24 L CB 0.216 42.286 42.059 0.018 0.000 1.184 24 L HN 0.703 nan 8.230 nan 0.000 0.444 25 R N 4.403 124.644 120.500 -0.430 0.000 2.532 25 R HA 0.235 4.575 4.340 0.000 0.000 0.295 25 R C -0.445 175.730 176.300 -0.209 0.000 0.968 25 R CA -0.805 55.033 56.100 -0.435 0.000 0.916 25 R CB 1.190 30.981 30.300 -0.848 0.000 1.124 25 R HN 0.605 nan 8.270 nan 0.000 0.463 26 D N -0.010 120.337 120.400 -0.088 0.000 2.723 26 D HA -0.177 4.463 4.640 0.000 0.000 0.236 26 D C -0.800 175.445 176.300 -0.091 0.000 1.138 26 D CA 1.252 55.238 54.000 -0.023 0.000 0.676 26 D CB -0.928 39.940 40.800 0.113 0.000 1.069 26 D HN 0.657 nan 8.370 nan 0.000 0.430 27 A N -0.284 122.436 122.820 -0.167 0.000 2.312 27 A HA 0.586 4.906 4.320 0.000 0.000 0.326 27 A C 1.195 178.529 177.584 -0.418 0.000 1.172 27 A CA -0.380 51.482 52.037 -0.292 0.000 0.821 27 A CB 1.305 20.140 19.000 -0.274 0.000 1.166 27 A HN 0.003 nan 8.150 nan 0.000 0.493 28 S N 0.734 115.967 115.700 -0.778 0.000 2.603 28 S HA 0.187 4.657 4.470 0.000 0.000 0.220 28 S C -0.286 173.801 174.600 -0.854 0.000 0.967 28 S CA 0.516 58.211 58.200 -0.842 0.000 0.920 28 S CB -0.466 62.135 63.200 -0.999 0.000 0.773 28 S HN 0.560 nan 8.310 nan 0.000 0.529 29 F N 1.698 121.531 119.950 -0.195 0.000 2.507 29 F HA 0.502 5.029 4.527 -0.000 0.000 0.327 29 F C 0.464 176.215 175.800 -0.083 0.000 1.068 29 F CA -1.742 56.186 58.000 -0.121 0.000 0.965 29 F CB 0.553 39.460 39.000 -0.156 0.000 1.192 29 F HN -0.207 nan 8.300 nan 0.000 0.476 30 E N 1.711 122.028 120.200 0.196 0.000 2.354 30 E HA 0.138 4.488 4.350 0.000 0.000 0.269 30 E C -0.244 176.458 176.600 0.170 0.000 1.036 30 E CA -0.431 56.046 56.400 0.129 0.000 0.876 30 E CB 1.455 31.219 29.700 0.107 0.000 1.009 30 E HN 0.558 nan 8.360 nan 0.000 0.416 31 L N 3.178 124.471 121.223 0.115 0.000 2.477 31 L HA -0.066 4.274 4.340 0.000 0.000 0.272 31 L C 1.116 178.038 176.870 0.087 0.000 1.157 31 L CA 0.467 55.374 54.840 0.111 0.000 0.889 31 L CB 0.484 42.571 42.059 0.046 0.000 1.158 31 L HN 0.457 nan 8.230 nan 0.000 0.473 32 K N 2.895 123.358 120.400 0.105 0.000 2.286 32 K HA 0.211 4.531 4.320 0.000 0.000 0.203 32 K C -0.134 176.479 176.600 0.021 0.000 1.078 32 K CA 0.549 56.872 56.287 0.060 0.000 0.957 32 K CB 0.574 33.113 32.500 0.064 0.000 1.018 32 K HN 0.621 nan 8.250 nan 0.000 0.484 33 D N -0.815 119.613 120.400 0.047 0.000 2.579 33 D HA 0.281 4.921 4.640 0.000 0.000 0.257 33 D C -1.106 175.226 176.300 0.053 0.000 1.176 33 D CA -0.317 53.708 54.000 0.043 0.000 0.914 33 D CB 2.238 43.045 40.800 0.013 0.000 1.431 33 D HN 0.267 nan 8.370 nan 0.000 0.454 34 T N -2.564 112.007 114.554 0.029 0.000 2.900 34 T HA 0.753 5.103 4.350 0.000 0.000 0.303 34 T C -0.221 174.542 174.700 0.105 0.000 1.142 34 T CA -0.883 61.118 62.100 -0.164 0.000 1.007 34 T CB 2.079 70.658 68.868 -0.482 0.000 1.156 34 T HN 0.435 nan 8.240 nan 0.000 0.490 35 G N -0.008 108.799 108.800 0.012 0.000 2.619 35 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 35 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 35 G C -2.263 172.334 174.900 -0.505 0.000 1.334 35 G CA -1.042 44.016 45.100 -0.069 0.000 0.934 35 G HN 0.681 nan 8.290 nan 0.000 0.476 36 W N -0.188 120.787 121.300 -0.542 0.000 2.915 36 W HA 0.699 5.359 4.660 0.001 0.000 0.337 36 W C -1.323 174.772 176.519 -0.708 0.000 1.102 36 W CA -0.652 56.448 57.345 -0.408 0.000 1.224 36 W CB 2.049 31.486 29.460 -0.038 0.000 1.416 36 W HN 0.476 nan 8.180 nan 0.000 0.503 37 Y N 1.122 121.605 120.300 0.304 0.000 2.553 37 Y HA 0.676 5.227 4.550 0.001 0.000 0.347 37 Y C -0.166 175.766 175.900 0.054 0.000 1.019 37 Y CA -1.693 56.490 58.100 0.139 0.000 1.032 37 Y CB 2.263 40.769 38.460 0.076 0.000 1.284 37 Y HN 0.327 nan 8.280 nan 0.000 0.466 38 R N 0.376 120.911 120.500 0.060 0.000 2.621 38 R HA 0.660 5.000 4.340 0.000 0.000 0.284 38 R C -1.664 174.567 176.300 -0.115 0.000 0.998 38 R CA -0.569 55.396 56.100 -0.225 0.000 0.895 38 R CB 1.820 31.782 30.300 -0.563 0.000 1.195 38 R HN 0.800 nan 8.270 nan 0.000 0.450 39 T N 4.269 118.750 114.554 -0.122 0.000 2.770 39 T HA 0.280 4.630 4.350 0.000 0.000 0.297 39 T C -0.464 174.190 174.700 -0.076 0.000 0.997 39 T CA -0.655 61.408 62.100 -0.062 0.000 0.949 39 T CB 0.955 69.809 68.868 -0.023 0.000 0.941 39 T HN 0.399 nan 8.240 nan 0.000 0.457 40 K N 1.873 122.240 120.400 -0.055 0.000 2.414 40 K HA 0.176 4.496 4.320 0.000 0.000 0.272 40 K C 0.193 176.792 176.600 -0.002 0.000 0.993 40 K CA -0.760 55.511 56.287 -0.027 0.000 0.964 40 K CB 0.456 32.951 32.500 -0.008 0.000 0.925 40 K HN 0.352 nan 8.250 nan 0.000 0.487 41 L N 1.946 123.179 121.223 0.017 0.000 2.513 41 L HA 0.115 4.455 4.340 0.000 0.000 0.272 41 L C 0.982 177.864 176.870 0.019 0.000 1.187 41 L CA 1.606 56.461 54.840 0.025 0.000 0.895 41 L CB -0.142 41.940 42.059 0.039 0.000 1.147 41 L HN 0.922 nan 8.230 nan 0.000 0.483 42 G N 2.342 111.151 108.800 0.016 0.000 2.157 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 42 G C 0.266 175.171 174.900 0.009 0.000 0.982 42 G CA 0.191 45.299 45.100 0.013 0.000 0.650 42 G HN 0.978 nan 8.290 nan 0.000 0.527 43 S N -1.314 114.390 115.700 0.007 0.000 2.671 43 S HA 0.784 5.254 4.470 0.000 0.000 0.299 43 S C 1.071 175.672 174.600 0.002 0.000 1.116 43 S CA 0.900 59.102 58.200 0.004 0.000 0.912 43 S CB 1.690 64.891 63.200 0.001 0.000 1.130 43 S HN 1.035 nan 8.310 nan 0.000 0.501 44 T N -0.463 114.092 114.554 0.001 0.000 3.043 44 T HA 0.290 4.640 4.350 0.000 0.000 0.272 44 T C 0.003 174.701 174.700 -0.003 0.000 0.990 44 T CA -0.358 61.742 62.100 -0.001 0.000 0.897 44 T CB -0.376 68.492 68.868 -0.000 0.000 1.111 44 T HN 0.373 nan 8.240 nan 0.000 0.529 45 N N 2.856 121.555 118.700 -0.002 0.000 2.408 45 N HA 0.165 4.905 4.740 0.000 0.000 0.257 45 N C -0.692 174.819 175.510 0.002 0.000 1.064 45 N CA -0.181 52.869 53.050 -0.000 0.000 0.952 45 N CB 0.928 39.416 38.487 0.002 0.000 1.093 45 N HN 0.464 nan 8.380 nan 0.000 0.490 46 E N 2.445 122.648 120.200 0.005 0.000 2.259 46 E HA 0.128 4.478 4.350 0.000 0.000 0.281 46 E C -0.785 175.849 176.600 0.056 0.000 1.037 46 E CA -0.275 56.138 56.400 0.022 0.000 0.854 46 E CB 0.560 30.261 29.700 0.001 0.000 1.051 46 E HN 0.518 nan 8.360 nan 0.000 0.409 47 Q N 1.986 121.831 119.800 0.074 0.000 2.365 47 Q HA 0.255 4.595 4.340 0.000 0.000 0.269 47 Q C -0.872 175.206 176.000 0.130 0.000 1.061 47 Q CA -0.759 55.093 55.803 0.081 0.000 0.816 47 Q CB 2.251 31.004 28.738 0.026 0.000 1.325 47 Q HN 0.406 nan 8.270 nan 0.000 0.446 48 S N 1.593 117.369 115.700 0.127 0.000 2.549 48 S HA 0.288 4.758 4.470 0.000 0.000 0.279 48 S C -0.072 174.519 174.600 -0.016 0.000 1.321 48 S CA -0.368 57.877 58.200 0.076 0.000 1.054 48 S CB 0.145 63.387 63.200 0.070 0.000 0.899 48 S HN 0.372 nan 8.310 nan 0.000 0.497 49 I N 3.899 124.440 120.570 -0.048 0.000 2.342 49 I HA 0.179 4.349 4.170 0.000 0.000 0.291 49 I C 0.292 176.337 176.117 -0.119 0.000 1.010 49 I CA -0.147 61.090 61.300 -0.105 0.000 1.308 49 I CB 1.569 39.561 38.000 -0.015 0.000 1.400 49 I HN 0.471 nan 8.210 nan 0.000 0.488 50 S N 6.768 122.351 115.700 -0.196 0.000 2.499 50 S HA 0.437 4.907 4.470 0.000 0.000 0.279 50 S C 0.015 174.522 174.600 -0.154 0.000 1.219 50 S CA -0.589 57.530 58.200 -0.136 0.000 1.062 50 S CB 0.668 63.799 63.200 -0.114 0.000 0.978 50 S HN 0.245 nan 8.310 nan 0.000 0.489 51 I N 3.165 123.704 120.570 -0.051 0.000 2.474 51 I HA 0.580 4.750 4.170 0.000 0.000 0.287 51 I C 1.018 177.148 176.117 0.021 0.000 1.048 51 I CA 0.599 61.899 61.300 0.001 0.000 1.383 51 I CB -0.065 37.949 38.000 0.024 0.000 1.412 51 I HN 0.860 nan 8.210 nan 0.000 0.531 52 G N 2.925 111.767 108.800 0.069 0.000 2.321 52 G HA2 0.494 4.454 3.960 0.000 0.000 0.339 52 G HA3 0.494 4.454 3.960 0.000 0.000 0.339 52 G C -0.098 174.870 174.900 0.113 0.000 1.518 52 G CA 0.141 45.280 45.100 0.064 0.000 0.994 52 G HN 1.150 nan 8.290 nan 0.000 0.668 53 G N 0.641 109.483 108.800 0.071 0.000 2.629 53 G HA2 -0.320 3.640 3.960 0.000 0.000 0.313 53 G HA3 -0.320 3.640 3.960 0.000 0.000 0.313 53 G C 1.378 176.307 174.900 0.049 0.000 1.217 53 G CA 1.395 46.535 45.100 0.067 0.000 0.994 53 G HN 1.360 nan 8.290 nan 0.000 0.549 54 R N -0.353 120.176 120.500 0.048 0.000 2.193 54 R HA 0.014 4.354 4.340 0.000 0.000 0.229 54 R C 0.301 176.436 176.300 -0.276 0.000 1.110 54 R CA 1.125 57.146 56.100 -0.131 0.000 0.988 54 R CB -0.133 30.029 30.300 -0.229 0.000 0.871 54 R HN 0.450 nan 8.270 nan 0.000 0.458 55 Y N -0.021 120.239 120.300 -0.066 0.000 2.353 55 Y HA 0.297 4.846 4.550 -0.001 0.000 0.340 55 Y C -0.146 175.688 175.900 -0.111 0.000 0.972 55 Y CA -0.752 57.285 58.100 -0.105 0.000 1.157 55 Y CB 1.441 39.847 38.460 -0.090 0.000 1.157 55 Y HN -0.330 nan 8.280 nan 0.000 0.495 56 V N 3.844 123.730 119.914 -0.046 0.000 2.407 56 V HA 0.288 4.408 4.120 0.000 0.000 0.291 56 V C -0.381 175.658 176.094 -0.091 0.000 1.018 56 V CA -1.103 61.166 62.300 -0.051 0.000 0.842 56 V CB 1.684 33.472 31.823 -0.059 0.000 0.996 56 V HN 0.722 nan 8.190 nan 0.000 0.426 57 E N 2.867 123.039 120.200 -0.047 0.000 2.191 57 E HA 0.596 4.946 4.350 0.000 0.000 0.278 57 E C -0.959 175.673 176.600 0.054 0.000 0.972 57 E CA -0.387 56.005 56.400 -0.013 0.000 0.804 57 E CB 1.470 31.208 29.700 0.063 0.000 1.110 57 E HN 0.680 nan 8.360 nan 0.000 0.394 58 T N 3.019 117.631 114.554 0.095 0.000 2.812 58 T HA 0.380 4.731 4.350 0.000 0.000 0.282 58 T C -0.902 173.913 174.700 0.191 0.000 0.990 58 T CA -0.593 61.571 62.100 0.106 0.000 0.960 58 T CB 1.321 70.228 68.868 0.065 0.000 0.948 58 T HN 0.210 nan 8.240 nan 0.000 0.438 59 V N 3.973 123.986 119.914 0.164 0.000 2.448 59 V HA 0.511 4.631 4.120 0.000 0.000 0.295 59 V C -0.142 176.031 176.094 0.131 0.000 1.025 59 V CA -0.937 61.477 62.300 0.191 0.000 0.859 59 V CB 1.733 33.637 31.823 0.134 0.000 0.988 59 V HN 0.806 nan 8.190 nan 0.000 0.431 60 N N 3.877 122.664 118.700 0.145 0.000 2.706 60 N HA 0.296 5.036 4.740 0.000 0.000 0.240 60 N C 0.793 176.356 175.510 0.088 0.000 1.039 60 N CA -0.349 52.759 53.050 0.096 0.000 0.888 60 N CB 1.329 39.865 38.487 0.082 0.000 1.128 60 N HN 0.579 nan 8.380 nan 0.000 0.512 61 K N 1.193 121.632 120.400 0.065 0.000 2.103 61 K HA -0.092 4.228 4.320 0.000 0.000 0.207 61 K C 1.752 178.380 176.600 0.045 0.000 1.048 61 K CA 1.542 57.861 56.287 0.053 0.000 0.930 61 K CB 0.044 32.568 32.500 0.041 0.000 0.716 61 K HN 0.541 nan 8.250 nan 0.000 0.444 62 G N 0.708 109.531 108.800 0.039 0.000 2.440 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 62 G C 1.372 176.286 174.900 0.024 0.000 1.154 62 G CA 1.272 46.389 45.100 0.028 0.000 0.767 62 G HN 0.436 nan 8.290 nan 0.000 0.552 63 S N -0.338 115.381 115.700 0.031 0.000 2.634 63 S HA 0.212 4.682 4.470 0.000 0.000 0.221 63 S C 0.812 175.431 174.600 0.031 0.000 0.952 63 S CA 0.343 58.557 58.200 0.023 0.000 0.930 63 S CB -0.116 63.097 63.200 0.021 0.000 0.780 63 S HN 0.463 nan 8.310 nan 0.000 0.498 64 K N 1.445 121.876 120.400 0.052 0.000 3.156 64 K HA -0.168 4.153 4.320 0.000 0.000 0.266 64 K C -0.210 176.479 176.600 0.148 0.000 0.966 64 K CA 0.824 57.158 56.287 0.078 0.000 0.719 64 K CB -2.603 29.917 32.500 0.032 0.000 1.333 64 K HN 0.780 nan 8.250 nan 0.000 0.468 65 S N 0.005 115.819 115.700 0.191 0.000 2.599 65 S HA 0.878 5.348 4.470 0.000 0.000 0.287 65 S C -0.563 174.290 174.600 0.422 0.000 1.105 65 S CA -1.075 57.273 58.200 0.248 0.000 0.899 65 S CB 1.922 65.168 63.200 0.077 0.000 1.100 65 S HN 0.450 nan 8.310 nan 0.000 0.482 66 F N -1.342 118.665 119.950 0.096 0.000 2.678 66 F HA 0.871 5.398 4.527 -0.001 0.000 0.308 66 F C -0.747 175.232 175.800 0.298 0.000 1.118 66 F CA -0.861 57.250 58.000 0.185 0.000 0.959 66 F CB 1.096 40.228 39.000 0.220 0.000 1.305 66 F HN 0.903 nan 8.300 nan 0.000 0.443 67 S N 2.674 118.568 115.700 0.323 0.000 2.595 67 S HA 0.834 5.304 4.470 0.000 0.000 0.281 67 S C -1.948 172.608 174.600 -0.074 0.000 1.117 67 S CA -0.854 57.436 58.200 0.150 0.000 0.873 67 S CB 2.165 65.379 63.200 0.024 0.000 1.108 67 S HN 1.113 nan 8.310 nan 0.000 0.477 68 L N 1.539 122.464 121.223 -0.496 0.000 2.356 68 L HA 0.610 4.950 4.340 0.000 0.000 0.277 68 L C -0.581 176.029 176.870 -0.432 0.000 0.996 68 L CA -0.593 53.781 54.840 -0.777 0.000 0.822 68 L CB 1.748 42.857 42.059 -1.584 0.000 1.256 68 L HN 0.948 nan 8.230 nan 0.000 0.413 69 R N 5.510 125.826 120.500 -0.306 0.000 2.343 69 R HA 0.588 4.928 4.340 0.000 0.000 0.320 69 R C -1.233 174.893 176.300 -0.290 0.000 0.956 69 R CA -0.511 55.441 56.100 -0.247 0.000 0.836 69 R CB 1.166 31.366 30.300 -0.167 0.000 1.151 69 R HN 0.596 nan 8.270 nan 0.000 0.450 70 I N 3.291 123.657 120.570 -0.341 0.000 2.330 70 I HA 0.239 4.409 4.170 0.000 0.000 0.289 70 I C -0.111 175.805 176.117 -0.334 0.000 1.001 70 I CA -0.479 60.542 61.300 -0.464 0.000 1.193 70 I CB 1.933 39.610 38.000 -0.539 0.000 1.345 70 I HN 0.536 nan 8.210 nan 0.000 0.461 71 S N 3.573 119.091 115.700 -0.305 0.000 2.646 71 S HA 0.158 4.628 4.470 0.000 0.000 0.276 71 S C 0.102 174.596 174.600 -0.177 0.000 1.222 71 S CA -0.256 57.826 58.200 -0.197 0.000 1.014 71 S CB 0.869 63.981 63.200 -0.147 0.000 0.991 71 S HN 0.798 nan 8.310 nan 0.000 0.533 72 D N 1.020 121.348 120.400 -0.120 0.000 2.803 72 D HA -0.168 4.472 4.640 0.000 0.000 0.233 72 D C -0.627 175.620 176.300 -0.088 0.000 1.182 72 D CA 0.291 54.239 54.000 -0.087 0.000 0.726 72 D CB -1.377 39.382 40.800 -0.068 0.000 0.987 72 D HN 0.456 nan 8.370 nan 0.000 0.412 73 L N 1.070 122.238 121.223 -0.092 0.000 2.514 73 L HA 0.118 4.458 4.340 0.000 0.000 0.280 73 L C 1.549 178.398 176.870 -0.034 0.000 1.223 73 L CA 0.414 55.209 54.840 -0.076 0.000 0.864 73 L CB 0.290 42.303 42.059 -0.075 0.000 1.118 73 L HN 0.216 nan 8.230 nan 0.000 0.494 74 R N 2.223 122.717 120.500 -0.010 0.000 2.888 74 R HA 0.350 4.690 4.340 0.000 0.000 0.266 74 R C 0.837 177.153 176.300 0.028 0.000 1.020 74 R CA -0.488 55.617 56.100 0.009 0.000 0.963 74 R CB 0.895 31.205 30.300 0.017 0.000 1.197 74 R HN 0.401 nan 8.270 nan 0.000 0.481 75 V N -1.115 118.816 119.914 0.027 0.000 2.469 75 V HA -0.239 3.881 4.120 0.000 0.000 0.251 75 V C 1.814 177.938 176.094 0.051 0.000 1.064 75 V CA 2.083 64.404 62.300 0.035 0.000 1.066 75 V CB -0.892 30.947 31.823 0.027 0.000 0.667 75 V HN 0.886 nan 8.190 nan 0.000 0.461 76 E N 0.218 120.450 120.200 0.054 0.000 2.418 76 E HA -0.199 4.151 4.350 0.000 0.000 0.197 76 E C 1.227 177.887 176.600 0.101 0.000 1.026 76 E CA 1.177 57.617 56.400 0.066 0.000 0.862 76 E CB -0.569 29.166 29.700 0.057 0.000 0.799 76 E HN 0.644 nan 8.360 nan 0.000 0.518 77 D N 1.469 121.941 120.400 0.121 0.000 2.348 77 D HA 0.000 4.641 4.640 0.000 0.000 0.216 77 D C 0.196 176.643 176.300 0.245 0.000 0.970 77 D CA 0.306 54.427 54.000 0.202 0.000 0.889 77 D CB 0.064 40.956 40.800 0.153 0.000 0.912 77 D HN 0.009 nan 8.370 nan 0.000 0.524 78 S N 0.057 115.851 115.700 0.157 0.000 2.558 78 S HA 0.415 4.885 4.470 0.000 0.000 0.291 78 S C 0.836 175.523 174.600 0.146 0.000 1.306 78 S CA 0.403 58.695 58.200 0.153 0.000 1.056 78 S CB 1.185 64.440 63.200 0.091 0.000 0.836 78 S HN 0.473 nan 8.310 nan 0.000 0.504 79 G N 1.400 110.299 108.800 0.165 0.000 2.369 79 G HA2 0.254 4.214 3.960 0.000 0.000 0.295 79 G HA3 0.254 4.214 3.960 0.000 0.000 0.295 79 G C -1.240 173.734 174.900 0.124 0.000 1.298 79 G CA -0.982 44.164 45.100 0.076 0.000 0.940 79 G HN 0.647 nan 8.290 nan 0.000 0.536 80 T N 1.028 115.594 114.554 0.020 0.000 2.758 80 T HA 0.613 4.963 4.350 0.000 0.000 0.285 80 T C -1.040 173.680 174.700 0.032 0.000 0.981 80 T CA 0.077 62.239 62.100 0.104 0.000 0.965 80 T CB 0.735 69.650 68.868 0.078 0.000 0.927 80 T HN 0.384 nan 8.240 nan 0.000 0.448 81 Y N 2.253 122.644 120.300 0.152 0.000 2.342 81 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 81 Y C 0.801 176.840 175.900 0.232 0.000 1.067 81 Y CA -0.760 57.474 58.100 0.223 0.000 1.128 81 Y CB 1.280 39.889 38.460 0.249 0.000 1.200 81 Y HN 0.332 nan 8.280 nan 0.000 0.464 82 K N 2.660 123.299 120.400 0.398 0.000 2.422 82 K HA 0.641 4.961 4.320 0.000 0.000 0.251 82 K C -1.224 175.510 176.600 0.223 0.000 0.933 82 K CA -0.816 55.639 56.287 0.280 0.000 0.798 82 K CB 1.977 34.601 32.500 0.208 0.000 1.238 82 K HN 0.811 nan 8.250 nan 0.000 0.428 83 c N 0.050 118.576 118.600 -0.123 0.000 2.399 83 c HA 0.670 5.240 4.570 0.000 0.000 0.348 83 c C -0.392 173.593 174.090 -0.175 0.000 1.183 83 c CA -0.722 55.245 56.329 -0.603 0.000 2.023 83 c CB 0.882 42.635 42.510 -1.262 0.000 2.361 83 c HN 0.926 nan 8.230 nan 0.000 0.521 84 Q N 1.112 120.819 119.800 -0.155 0.000 2.305 84 Q HA 0.636 4.976 4.340 0.000 0.000 0.271 84 Q C -0.966 174.791 176.000 -0.405 0.000 1.046 84 Q CA -0.324 55.346 55.803 -0.222 0.000 0.798 84 Q CB 1.966 30.549 28.738 -0.259 0.000 1.286 84 Q HN 1.172 nan 8.270 nan 0.000 0.435 85 A N 3.780 126.414 122.820 -0.310 0.000 2.274 85 A HA 0.709 5.029 4.320 0.000 0.000 0.309 85 A C -1.375 175.968 177.584 -0.401 0.000 1.226 85 A CA -0.298 51.559 52.037 -0.299 0.000 0.853 85 A CB 0.212 19.237 19.000 0.043 0.000 1.146 85 A HN 0.622 nan 8.150 nan 0.000 0.518 86 F N 1.545 121.438 119.950 -0.094 0.000 2.492 86 F HA 0.683 5.210 4.527 -0.000 0.000 0.327 86 F C -0.065 175.678 175.800 -0.096 0.000 1.079 86 F CA -0.214 57.655 58.000 -0.218 0.000 0.967 86 F CB 1.703 40.586 39.000 -0.195 0.000 1.169 86 F HN 0.646 nan 8.300 nan 0.000 0.472 87 Y N -0.365 120.034 120.300 0.166 0.000 2.638 87 Y HA 0.787 5.337 4.550 -0.000 0.000 0.335 87 Y C -1.396 174.508 175.900 0.007 0.000 1.155 87 Y CA -2.086 56.072 58.100 0.097 0.000 1.046 87 Y CB 0.804 39.362 38.460 0.164 0.000 1.303 87 Y HN 0.482 nan 8.280 nan 0.000 0.460 88 V N 0.173 120.165 119.914 0.130 0.000 2.864 88 V HA 0.951 5.071 4.120 0.000 0.000 0.314 88 V C -1.147 174.925 176.094 -0.037 0.000 1.073 88 V CA -1.249 60.967 62.300 -0.140 0.000 0.956 88 V CB 1.573 33.274 31.823 -0.203 0.000 1.023 88 V HN 1.114 nan 8.190 nan 0.000 0.435 89 F N 0.112 119.916 119.950 -0.243 0.000 2.693 89 F HA 0.814 5.341 4.527 0.000 0.000 0.309 89 F C -1.145 174.540 175.800 -0.192 0.000 1.129 89 F CA -1.634 56.243 58.000 -0.206 0.000 0.948 89 F CB 0.756 39.636 39.000 -0.201 0.000 1.315 89 F HN 0.471 nan 8.300 nan 0.000 0.447 90 F N 1.566 121.634 119.950 0.196 0.000 2.563 90 F HA 0.445 4.972 4.527 0.000 0.000 0.363 90 F C 1.656 177.574 175.800 0.197 0.000 1.123 90 F CA 0.469 58.538 58.000 0.114 0.000 1.307 90 F CB 0.784 39.854 39.000 0.116 0.000 1.115 90 F HN 0.841 nan 8.300 nan 0.000 0.592 91 A N 1.947 124.940 122.820 0.289 0.000 2.032 91 A HA -0.206 4.114 4.320 0.000 0.000 0.221 91 A C 1.842 179.577 177.584 0.251 0.000 1.165 91 A CA 1.631 53.800 52.037 0.220 0.000 0.645 91 A CB -0.598 18.475 19.000 0.122 0.000 0.807 91 A HN 0.761 nan 8.150 nan 0.000 0.453 92 E N 0.300 120.645 120.200 0.243 0.000 2.482 92 E HA 0.051 4.401 4.350 0.000 0.000 0.196 92 E C 0.195 176.912 176.600 0.195 0.000 1.047 92 E CA 0.178 56.683 56.400 0.174 0.000 0.869 92 E CB -0.426 29.339 29.700 0.109 0.000 0.836 92 E HN 0.718 nan 8.360 nan 0.000 0.520 93 D N 0.283 120.855 120.400 0.287 0.000 2.531 93 D HA 0.089 4.729 4.640 0.000 0.000 0.239 93 D C -0.494 175.896 176.300 0.149 0.000 1.144 93 D CA 0.069 54.215 54.000 0.244 0.000 0.869 93 D CB 0.585 41.570 40.800 0.308 0.000 1.160 93 D HN -0.082 nan 8.370 nan 0.000 0.484 94 V N 0.627 120.601 119.914 0.100 0.000 3.040 94 V HA 0.866 4.986 4.120 0.000 0.000 0.312 94 V C 1.081 177.193 176.094 0.031 0.000 1.115 94 V CA -0.190 62.148 62.300 0.063 0.000 0.998 94 V CB 1.333 33.189 31.823 0.054 0.000 1.042 94 V HN 0.807 nan 8.190 nan 0.000 0.433 95 G N 1.834 110.646 108.800 0.020 0.000 2.205 95 G HA2 -0.198 3.762 3.960 0.000 0.000 0.261 95 G HA3 -0.198 3.762 3.960 0.000 0.000 0.261 95 G C 0.255 175.141 174.900 -0.023 0.000 0.980 95 G CA 0.348 45.447 45.100 -0.001 0.000 0.632 95 G HN 1.368 nan 8.290 nan 0.000 0.533 96 S N -0.374 115.309 115.700 -0.028 0.000 2.513 96 S HA 0.486 4.956 4.470 0.000 0.000 0.299 96 S C -0.110 174.494 174.600 0.007 0.000 1.087 96 S CA -0.512 57.651 58.200 -0.062 0.000 1.012 96 S CB 1.660 64.732 63.200 -0.212 0.000 1.044 96 S HN 0.539 nan 8.310 nan 0.000 0.485 97 N N 1.626 120.335 118.700 0.016 0.000 2.417 97 N HA -0.028 4.712 4.740 0.000 0.000 0.272 97 N C 0.703 176.305 175.510 0.154 0.000 1.304 97 N CA 0.076 53.168 53.050 0.070 0.000 0.906 97 N CB 0.264 38.791 38.487 0.066 0.000 1.135 97 N HN 0.468 nan 8.380 nan 0.000 0.483 98 K N 2.818 123.298 120.400 0.133 0.000 2.487 98 K HA 0.055 4.375 4.320 0.000 0.000 0.192 98 K C 1.205 177.997 176.600 0.320 0.000 1.027 98 K CA 0.320 56.675 56.287 0.113 0.000 1.054 98 K CB 0.005 32.508 32.500 0.004 0.000 0.824 98 K HN 0.857 nan 8.250 nan 0.000 0.510 99 G N 1.333 110.293 108.800 0.268 0.000 2.601 99 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 99 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 99 G C -0.318 174.682 174.900 0.167 0.000 1.294 99 G CA -0.437 44.814 45.100 0.252 0.000 0.912 99 G HN 0.377 nan 8.290 nan 0.000 0.574 100 A N -0.311 122.578 122.820 0.115 0.000 2.450 100 A HA 0.536 4.856 4.320 0.000 0.000 0.255 100 A C 0.696 178.320 177.584 0.066 0.000 1.096 100 A CA -0.144 51.935 52.037 0.069 0.000 0.778 100 A CB 0.043 19.061 19.000 0.031 0.000 1.031 100 A HN 1.007 nan 8.150 nan 0.000 0.494 101 I N 4.129 124.738 120.570 0.066 0.000 2.452 101 I HA 0.017 4.187 4.170 0.000 0.000 0.287 101 I C 0.891 177.014 176.117 0.009 0.000 1.079 101 I CA -0.042 61.288 61.300 0.050 0.000 1.387 101 I CB 0.415 38.449 38.000 0.056 0.000 1.404 101 I HN 0.535 nan 8.210 nan 0.000 0.522 102 I N 4.165 124.722 120.570 -0.021 0.000 3.172 102 I HA 0.288 4.459 4.170 0.000 0.000 0.278 102 I C 1.063 177.144 176.117 -0.060 0.000 1.174 102 I CA 0.491 61.779 61.300 -0.021 0.000 1.445 102 I CB -0.203 37.802 38.000 0.009 0.000 1.175 102 I HN 0.658 nan 8.210 nan 0.000 0.447 103 G N 0.948 109.691 108.800 -0.095 0.000 2.466 103 G HA2 0.463 4.423 3.960 0.000 0.000 0.291 103 G HA3 0.463 4.423 3.960 0.000 0.000 0.291 103 G C -2.289 172.530 174.900 -0.135 0.000 1.460 103 G CA -0.460 44.578 45.100 -0.104 0.000 0.791 103 G HN -0.084 nan 8.290 nan 0.000 0.505 104 L N 0.915 122.071 121.223 -0.111 0.000 2.376 104 L HA 0.820 5.160 4.340 0.000 0.000 0.275 104 L C -0.388 176.420 176.870 -0.103 0.000 0.987 104 L CA -0.878 53.893 54.840 -0.115 0.000 0.828 104 L CB 1.636 43.651 42.059 -0.072 0.000 1.249 104 L HN 0.502 nan 8.230 nan 0.000 0.409 105 M N 4.504 124.032 119.600 -0.121 0.000 2.277 105 M HA 0.380 4.860 4.480 0.000 0.000 0.350 105 M C -0.127 176.137 176.300 -0.061 0.000 1.180 105 M CA -0.668 54.576 55.300 -0.094 0.000 1.103 105 M CB 1.424 33.957 32.600 -0.113 0.000 1.577 105 M HN 0.262 nan 8.290 nan 0.000 0.459 106 V N 2.440 122.328 119.914 -0.043 0.000 2.673 106 V HA 0.361 4.481 4.120 0.000 0.000 0.303 106 V C 1.269 177.358 176.094 -0.009 0.000 1.046 106 V CA 1.407 63.694 62.300 -0.021 0.000 1.126 106 V CB 0.309 32.121 31.823 -0.019 0.000 0.934 106 V HN 1.150 nan 8.190 nan 0.000 0.487 107 G N 3.109 111.917 108.800 0.014 0.000 2.184 107 G HA2 0.119 4.079 3.960 0.000 0.000 0.206 107 G HA3 0.119 4.079 3.960 0.000 0.000 0.206 107 G C 0.917 175.873 174.900 0.093 0.000 0.995 107 G CA -0.010 45.118 45.100 0.047 0.000 0.651 107 G HN 2.224 nan 8.290 nan 0.000 0.511 108 G N -1.762 107.073 108.800 0.059 0.000 2.160 108 G HA2 0.070 4.030 3.960 0.000 0.000 0.244 108 G HA3 0.070 4.030 3.960 0.000 0.000 0.244 108 G C 0.174 175.130 174.900 0.094 0.000 1.022 108 G CA 0.578 45.734 45.100 0.094 0.000 0.741 108 G HN 1.619 nan 8.290 nan 0.000 0.508 109 V N 0.346 120.234 119.914 -0.044 0.000 2.417 109 V HA 0.631 4.751 4.120 0.000 0.000 0.291 109 V C 0.558 176.461 176.094 -0.319 0.000 1.024 109 V CA -0.870 61.300 62.300 -0.217 0.000 0.861 109 V CB 1.903 33.569 31.823 -0.262 0.000 0.985 109 V HN 0.254 nan 8.190 nan 0.000 0.436 110 V N 6.172 125.743 119.914 -0.571 0.000 2.532 110 V HA 0.499 4.619 4.120 0.000 0.000 0.295 110 V C -0.051 175.531 176.094 -0.853 0.000 1.041 110 V CA -0.519 61.357 62.300 -0.706 0.000 0.926 110 V CB 1.875 33.190 31.823 -0.848 0.000 0.992 110 V HN 0.661 nan 8.190 nan 0.000 0.457 111 I N 3.521 123.785 120.570 -0.511 0.000 2.336 111 I HA 0.638 4.808 4.170 0.000 0.000 0.292 111 I C 0.780 176.714 176.117 -0.306 0.000 0.991 111 I CA 0.068 61.130 61.300 -0.395 0.000 1.227 111 I CB 1.433 39.275 38.000 -0.263 0.000 1.366 111 I HN 0.735 nan 8.210 nan 0.000 0.466 112 G N 3.355 111.938 108.800 -0.362 0.000 2.511 112 G HA2 0.807 4.768 3.960 0.000 0.000 0.318 112 G HA3 0.807 4.768 3.960 0.000 0.000 0.318 112 G C -0.882 173.579 174.900 -0.731 0.000 1.210 112 G CA -0.873 44.022 45.100 -0.342 0.000 0.969 112 G HN 0.801 nan 8.290 nan 0.000 0.484 113 G N -0.500 108.081 108.800 -0.364 0.000 2.706 113 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 113 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 113 G C -1.551 173.331 174.900 -0.030 0.000 1.403 113 G CA -0.435 44.477 45.100 -0.313 0.000 0.954 113 G HN 0.398 nan 8.290 nan 0.000 0.500 114 E N 0.558 120.766 120.200 0.013 0.000 2.272 114 E HA 0.375 4.725 4.350 0.000 0.000 0.269 114 E C -0.710 175.875 176.600 -0.026 0.000 0.877 114 E CA -0.571 55.873 56.400 0.074 0.000 0.755 114 E CB 2.810 32.622 29.700 0.187 0.000 1.192 114 E HN 0.452 nan 8.360 nan 0.000 0.422 115 K N 0.594 120.987 120.400 -0.010 0.000 2.207 115 K HA 0.541 4.861 4.320 0.000 0.000 0.255 115 K C 0.388 176.998 176.600 0.017 0.000 0.941 115 K CA -0.830 55.439 56.287 -0.029 0.000 0.825 115 K CB 1.951 34.423 32.500 -0.048 0.000 1.119 115 K HN 0.557 nan 8.250 nan 0.000 0.430 116 G N 0.313 109.109 108.800 -0.006 0.000 2.636 116 G HA2 0.236 4.196 3.960 0.000 0.000 0.246 116 G HA3 0.236 4.196 3.960 0.000 0.000 0.246 116 G C 0.685 175.617 174.900 0.053 0.000 1.216 116 G CA -0.243 44.867 45.100 0.017 0.000 0.854 116 G HN 0.670 nan 8.290 nan 0.000 0.572 117 A N -0.376 122.492 122.820 0.081 0.000 2.208 117 A HA 0.553 4.873 4.320 0.000 0.000 0.209 117 A C 1.405 179.035 177.584 0.076 0.000 1.161 117 A CA 1.330 53.414 52.037 0.078 0.000 0.782 117 A CB -0.748 18.305 19.000 0.089 0.000 0.816 117 A HN 2.522 nan 8.150 nan 0.000 0.477 118 G N -2.448 106.407 108.800 0.091 0.000 2.617 118 G HA2 0.175 4.135 3.960 0.000 0.000 0.686 118 G HA3 0.175 4.135 3.960 0.000 0.000 0.686 118 G C -0.595 174.385 174.900 0.133 0.000 1.214 118 G CA -0.392 44.780 45.100 0.121 0.000 0.796 118 G HN 0.531 nan 8.290 nan 0.000 0.654 119 T N 1.196 115.862 114.554 0.185 0.000 2.833 119 T HA 0.688 5.038 4.350 0.000 0.000 0.297 119 T C 0.513 175.333 174.700 0.200 0.000 1.015 119 T CA 0.507 62.709 62.100 0.170 0.000 0.963 119 T CB 1.467 70.437 68.868 0.170 0.000 0.955 119 T HN 1.791 nan 8.240 nan 0.000 0.449 120 A N 4.001 126.904 122.820 0.139 0.000 2.437 120 A HA 0.575 4.895 4.320 0.000 0.000 0.303 120 A C -0.102 177.557 177.584 0.125 0.000 1.324 120 A CA -0.441 51.676 52.037 0.133 0.000 0.983 120 A CB -0.355 18.698 19.000 0.088 0.000 1.142 120 A HN 0.720 nan 8.150 nan 0.000 0.541 121 L N 3.313 124.641 121.223 0.176 0.000 2.282 121 L HA 0.629 4.969 4.340 0.000 0.000 0.288 121 L C -0.006 176.932 176.870 0.114 0.000 1.033 121 L CA 0.498 55.415 54.840 0.128 0.000 0.807 121 L CB 1.701 43.837 42.059 0.129 0.000 1.209 121 L HN 0.507 nan 8.230 nan 0.000 0.423 122 T N 4.378 118.974 114.554 0.069 0.000 2.855 122 T HA 0.681 5.031 4.350 0.000 0.000 0.281 122 T C -0.885 173.838 174.700 0.039 0.000 1.007 122 T CA -0.411 61.723 62.100 0.056 0.000 1.009 122 T CB 1.612 70.505 68.868 0.042 0.000 0.983 122 T HN 0.378 nan 8.240 nan 0.000 0.455 123 V N 4.281 124.219 119.914 0.039 0.000 2.531 123 V HA 0.614 4.734 4.120 0.000 0.000 0.301 123 V C -0.563 175.543 176.094 0.020 0.000 1.034 123 V CA -0.974 61.339 62.300 0.023 0.000 0.865 123 V CB 1.631 33.468 31.823 0.024 0.000 0.995 123 V HN 0.902 nan 8.190 nan 0.000 0.424 124 K N 3.076 123.483 120.400 0.011 0.000 2.508 124 K HA 0.896 5.216 4.320 0.000 0.000 0.260 124 K C -0.478 176.125 176.600 0.005 0.000 0.949 124 K CA -0.813 55.480 56.287 0.010 0.000 0.834 124 K CB 2.133 34.639 32.500 0.011 0.000 1.365 124 K HN 0.719 nan 8.250 nan 0.000 0.437 125 A N 1.461 124.283 122.820 0.005 0.000 2.565 125 A HA 0.377 4.697 4.320 0.000 0.000 0.237 125 A C 0.651 178.235 177.584 0.000 0.000 1.053 125 A CA 0.413 52.451 52.037 0.001 0.000 0.755 125 A CB -0.397 18.604 19.000 0.002 0.000 0.980 125 A HN 0.866 nan 8.150 nan 0.000 0.506 126 A N 0.000 122.819 122.820 -0.002 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 126 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486