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 1uxl_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 T N 2.911 117.498 114.554 0.055 0.000 2.869 2 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 2 T C 0.036 174.782 174.700 0.077 0.000 0.987 2 T CA 0.156 62.288 62.100 0.054 0.000 1.109 2 T CB 0.632 69.527 68.868 0.045 0.000 0.932 2 T HN 0.587 nan 8.240 nan 0.000 0.518 3 K N 0.982 121.426 120.400 0.073 0.000 2.435 3 K HA 0.809 5.129 4.320 -0.000 0.000 0.251 3 K C -0.930 175.722 176.600 0.086 0.000 0.954 3 K CA -0.905 55.443 56.287 0.102 0.000 0.820 3 K CB 2.462 35.021 32.500 0.097 0.000 1.292 3 K HN 0.663 nan 8.250 nan 0.000 0.436 4 A N 0.936 123.839 122.820 0.139 0.000 2.566 4 A HA 0.848 5.168 4.320 -0.000 0.000 0.292 4 A C -1.710 176.013 177.584 0.231 0.000 1.112 4 A CA -0.719 51.378 52.037 0.100 0.000 0.707 4 A CB 2.013 20.975 19.000 -0.064 0.000 1.302 4 A HN 0.400 nan 8.150 nan 0.000 0.409 5 V N -0.880 119.133 119.914 0.165 0.000 3.147 5 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 5 V C -1.519 174.660 176.094 0.143 0.000 1.209 5 V CA -0.209 62.193 62.300 0.169 0.000 1.023 5 V CB 1.907 33.756 31.823 0.044 0.000 1.059 5 V HN 1.820 nan 8.190 nan 0.000 0.435 6 C N 4.592 123.972 119.300 0.134 0.000 2.701 6 C HA 0.769 5.229 4.460 -0.000 0.000 0.336 6 C C -1.026 173.983 174.990 0.031 0.000 1.123 6 C CA -0.319 58.757 59.018 0.096 0.000 1.326 6 C CB 0.880 28.737 27.740 0.195 0.000 1.833 6 C HN 0.831 nan 8.230 nan 0.000 0.473 7 V N 7.227 127.145 119.914 0.007 0.000 2.370 7 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 7 V C 0.055 176.144 176.094 -0.008 0.000 1.029 7 V CA -0.229 62.065 62.300 -0.010 0.000 0.870 7 V CB 1.291 33.104 31.823 -0.016 0.000 0.984 7 V HN 0.746 nan 8.190 nan 0.000 0.451 8 L N 6.249 127.467 121.223 -0.009 0.000 2.292 8 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 8 L C 0.111 176.967 176.870 -0.023 0.000 1.065 8 L CA -0.174 54.659 54.840 -0.012 0.000 0.806 8 L CB 0.927 42.988 42.059 0.004 0.000 1.175 8 L HN 0.588 nan 8.230 nan 0.000 0.431 9 K N 1.801 122.184 120.400 -0.030 0.000 2.508 9 K HA 0.797 5.117 4.320 -0.000 0.000 0.260 9 K C -0.450 176.127 176.600 -0.038 0.000 0.949 9 K CA -0.790 55.478 56.287 -0.031 0.000 0.834 9 K CB 2.714 35.199 32.500 -0.026 0.000 1.365 9 K HN 0.701 nan 8.250 nan 0.000 0.437 10 G N -0.063 108.715 108.800 -0.036 0.000 2.815 10 G HA2 0.168 4.128 3.960 -0.000 0.000 0.305 10 G HA3 0.168 4.128 3.960 -0.000 0.000 0.305 10 G C -0.651 174.232 174.900 -0.028 0.000 1.277 10 G CA -0.375 44.703 45.100 -0.038 0.000 0.795 10 G HN 0.476 nan 8.290 nan 0.000 0.528 11 D N -0.419 119.966 120.400 -0.025 0.000 2.289 11 D HA 0.162 4.802 4.640 -0.000 0.000 0.207 11 D C 1.532 177.823 176.300 -0.015 0.000 0.966 11 D CA 1.091 55.081 54.000 -0.018 0.000 0.868 11 D CB 0.416 41.208 40.800 -0.014 0.000 0.943 11 D HN 0.428 nan 8.370 nan 0.000 0.514 12 G N 0.626 109.415 108.800 -0.018 0.000 2.890 12 G HA2 0.319 4.279 3.960 -0.000 0.000 0.189 12 G HA3 0.319 4.279 3.960 -0.000 0.000 0.189 12 G C -1.713 173.175 174.900 -0.020 0.000 1.342 12 G CA -0.471 44.620 45.100 -0.016 0.000 1.026 12 G HN -0.073 nan 8.290 nan 0.000 0.579 13 P HA 0.183 nan 4.420 nan 0.000 0.255 13 P C 0.059 177.339 177.300 -0.034 0.000 1.248 13 P CA -0.067 63.018 63.100 -0.024 0.000 0.807 13 P CB 0.374 32.062 31.700 -0.020 0.000 1.150 14 V N 2.833 122.721 119.914 -0.044 0.000 2.470 14 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 14 V C 0.510 176.575 176.094 -0.048 0.000 1.040 14 V CA 0.360 62.625 62.300 -0.059 0.000 1.008 14 V CB 0.013 31.788 31.823 -0.080 0.000 0.990 14 V HN 0.315 nan 8.190 nan 0.000 0.477 15 Q N 4.005 123.778 119.800 -0.045 0.000 2.472 15 Q HA 0.841 5.181 4.340 -0.000 0.000 0.281 15 Q C -0.549 175.429 176.000 -0.036 0.000 0.997 15 Q CA -0.759 55.022 55.803 -0.036 0.000 0.828 15 Q CB 2.672 31.392 28.738 -0.030 0.000 1.443 15 Q HN 0.830 nan 8.270 nan 0.000 0.390 16 G N 0.559 109.340 108.800 -0.032 0.000 2.342 16 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 16 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 16 G C -1.876 172.997 174.900 -0.046 0.000 1.313 16 G CA -0.880 44.196 45.100 -0.041 0.000 0.830 16 G HN 0.570 nan 8.290 nan 0.000 0.506 17 I N 0.806 121.329 120.570 -0.078 0.000 2.466 17 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 17 I C -0.780 175.223 176.117 -0.189 0.000 1.026 17 I CA -0.867 60.366 61.300 -0.111 0.000 1.078 17 I CB 1.949 39.871 38.000 -0.129 0.000 1.249 17 I HN 0.174 nan 8.210 nan 0.000 0.429 18 I N 5.731 126.197 120.570 -0.173 0.000 2.406 18 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 18 I C -0.391 175.478 176.117 -0.414 0.000 0.999 18 I CA -0.631 60.483 61.300 -0.311 0.000 1.124 18 I CB 1.608 39.509 38.000 -0.165 0.000 1.289 18 I HN 0.535 nan 8.210 nan 0.000 0.441 19 N N 5.914 124.190 118.700 -0.707 0.000 2.456 19 N HA 0.570 5.310 4.740 -0.000 0.000 0.296 19 N C -1.236 173.941 175.510 -0.555 0.000 1.102 19 N CA -0.265 52.451 53.050 -0.557 0.000 0.924 19 N CB 2.110 40.103 38.487 -0.823 0.000 1.186 19 N HN 0.224 nan 8.380 nan 0.000 0.492 20 F N 0.191 120.112 119.950 -0.047 0.000 2.529 20 F HA 0.354 4.881 4.527 0.000 0.000 0.320 20 F C 0.438 176.288 175.800 0.084 0.000 1.118 20 F CA -0.761 57.266 58.000 0.046 0.000 0.915 20 F CB 1.985 41.003 39.000 0.029 0.000 1.161 20 F HN 0.335 nan 8.300 nan 0.000 0.445 21 E N 2.390 122.758 120.200 0.280 0.000 2.292 21 E HA 0.356 4.706 4.350 -0.000 0.000 0.272 21 E C -1.683 175.021 176.600 0.174 0.000 0.881 21 E CA -0.720 55.805 56.400 0.210 0.000 0.754 21 E CB 1.979 31.804 29.700 0.208 0.000 1.201 21 E HN 0.715 nan 8.360 nan 0.000 0.425 22 Q N 4.573 124.453 119.800 0.133 0.000 2.397 22 Q HA 0.242 4.582 4.340 -0.000 0.000 0.260 22 Q C 0.028 176.075 176.000 0.078 0.000 1.002 22 Q CA -0.415 55.452 55.803 0.105 0.000 0.716 22 Q CB 1.080 29.878 28.738 0.100 0.000 1.258 22 Q HN 0.558 nan 8.270 nan 0.000 0.477 23 K N 1.630 122.072 120.400 0.069 0.000 2.057 23 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 23 K C -0.251 176.375 176.600 0.043 0.000 1.049 23 K CA 1.208 57.526 56.287 0.053 0.000 0.931 23 K CB 0.348 32.874 32.500 0.044 0.000 0.714 23 K HN 0.573 nan 8.250 nan 0.000 0.440 24 E N 0.433 120.659 120.200 0.043 0.000 2.293 24 E HA 0.122 4.472 4.350 -0.000 0.000 0.270 24 E C -0.979 175.642 176.600 0.035 0.000 0.879 24 E CA -0.547 55.873 56.400 0.034 0.000 0.756 24 E CB 2.088 31.805 29.700 0.028 0.000 1.208 24 E HN 0.067 nan 8.360 nan 0.000 0.428 25 S N 1.642 117.358 115.700 0.028 0.000 2.573 25 S HA 0.037 4.507 4.470 -0.000 0.000 0.277 25 S C 0.478 175.091 174.600 0.023 0.000 1.346 25 S CA 0.179 58.395 58.200 0.026 0.000 1.034 25 S CB 0.155 63.365 63.200 0.018 0.000 0.879 25 S HN 0.843 nan 8.310 nan 0.000 0.528 26 N N -0.781 117.932 118.700 0.023 0.000 2.809 26 N HA -0.176 4.564 4.740 -0.000 0.000 0.244 26 N C 0.471 175.998 175.510 0.030 0.000 1.018 26 N CA 1.025 54.085 53.050 0.017 0.000 0.917 26 N CB -1.767 36.720 38.487 0.000 0.000 1.130 26 N HN 0.925 nan 8.380 nan 0.000 0.591 27 G N 0.366 109.189 108.800 0.039 0.000 2.557 27 G HA2 0.576 4.536 3.960 -0.000 0.000 0.292 27 G HA3 0.576 4.536 3.960 -0.000 0.000 0.292 27 G C -2.459 172.477 174.900 0.061 0.000 1.237 27 G CA -0.976 44.150 45.100 0.044 0.000 0.978 27 G HN -0.075 nan 8.290 nan 0.000 0.498 28 P HA 0.236 nan 4.420 nan 0.000 0.269 28 P C -0.464 176.896 177.300 0.101 0.000 1.215 28 P CA -0.341 62.807 63.100 0.080 0.000 0.780 28 P CB 0.989 32.730 31.700 0.069 0.000 0.898 29 V N 2.796 122.788 119.914 0.129 0.000 2.394 29 V HA 0.268 4.388 4.120 -0.000 0.000 0.282 29 V C 0.580 176.780 176.094 0.176 0.000 1.031 29 V CA -0.584 61.819 62.300 0.171 0.000 0.881 29 V CB 1.004 32.960 31.823 0.222 0.000 0.982 29 V HN 0.459 nan 8.190 nan 0.000 0.451 30 K N 3.880 124.386 120.400 0.176 0.000 2.234 30 K HA 0.625 4.945 4.320 -0.000 0.000 0.282 30 K C -1.304 175.408 176.600 0.187 0.000 1.039 30 K CA -0.364 56.027 56.287 0.172 0.000 0.928 30 K CB 1.434 34.032 32.500 0.163 0.000 1.039 30 K HN 0.501 nan 8.250 nan 0.000 0.470 31 V N 6.470 126.465 119.914 0.135 0.000 2.483 31 V HA 0.546 4.666 4.120 -0.000 0.000 0.297 31 V C -0.804 175.333 176.094 0.071 0.000 1.027 31 V CA -0.718 61.542 62.300 -0.066 0.000 0.855 31 V CB 0.959 32.762 31.823 -0.034 0.000 0.995 31 V HN 0.885 nan 8.190 nan 0.000 0.424 32 W N 3.745 124.923 121.300 -0.204 0.000 3.248 32 W HA 0.864 5.524 4.660 -0.000 0.000 0.311 32 W C -0.325 176.119 176.519 -0.125 0.000 1.258 32 W CA -0.367 56.900 57.345 -0.130 0.000 1.191 32 W CB 1.378 30.789 29.460 -0.083 0.000 1.389 32 W HN 1.003 nan 8.180 nan 0.000 0.561 33 G N 0.698 109.470 108.800 -0.046 0.000 2.345 33 G HA2 0.396 4.356 3.960 -0.000 0.000 0.285 33 G HA3 0.396 4.356 3.960 -0.000 0.000 0.285 33 G C -2.061 172.808 174.900 -0.051 0.000 1.297 33 G CA -0.708 44.228 45.100 -0.273 0.000 0.875 33 G HN 0.604 nan 8.290 nan 0.000 0.506 34 S N -0.459 115.194 115.700 -0.078 0.000 2.557 34 S HA 0.734 5.204 4.470 -0.000 0.000 0.291 34 S C -0.492 174.073 174.600 -0.058 0.000 1.116 34 S CA -0.440 57.737 58.200 -0.038 0.000 0.992 34 S CB 1.138 64.336 63.200 -0.002 0.000 1.028 34 S HN 0.581 nan 8.310 nan 0.000 0.484 35 I N 3.846 124.378 120.570 -0.064 0.000 2.433 35 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 35 I C -0.052 176.027 176.117 -0.064 0.000 1.001 35 I CA -0.748 60.513 61.300 -0.065 0.000 1.119 35 I CB 1.781 39.733 38.000 -0.079 0.000 1.289 35 I HN 0.542 nan 8.210 nan 0.000 0.438 36 K N 3.228 123.595 120.400 -0.055 0.000 2.313 36 K HA 0.826 5.146 4.320 -0.000 0.000 0.235 36 K C 0.579 177.145 176.600 -0.058 0.000 1.035 36 K CA -0.427 55.831 56.287 -0.049 0.000 0.868 36 K CB 1.843 34.324 32.500 -0.032 0.000 1.232 36 K HN 0.713 nan 8.250 nan 0.000 0.459 37 G N 0.086 108.857 108.800 -0.048 0.000 2.143 37 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.249 37 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.249 37 G C -0.288 174.573 174.900 -0.066 0.000 0.981 37 G CA 0.258 45.330 45.100 -0.047 0.000 0.665 37 G HN 0.358 nan 8.290 nan 0.000 0.528 38 L N 1.329 122.495 121.223 -0.095 0.000 2.399 38 L HA 0.603 4.943 4.340 -0.000 0.000 0.265 38 L C 1.498 178.359 176.870 -0.015 0.000 1.089 38 L CA -0.352 54.394 54.840 -0.157 0.000 0.802 38 L CB 1.224 43.091 42.059 -0.320 0.000 1.180 38 L HN 0.331 nan 8.230 nan 0.000 0.454 39 T N -1.666 112.942 114.554 0.091 0.000 2.918 39 T HA 0.088 4.438 4.350 -0.000 0.000 0.302 39 T C 0.032 174.866 174.700 0.223 0.000 1.045 39 T CA -0.741 61.456 62.100 0.160 0.000 1.114 39 T CB 0.845 69.820 68.868 0.178 0.000 0.965 39 T HN 0.628 nan 8.240 nan 0.000 0.540 40 E N 1.141 121.408 120.200 0.112 0.000 2.452 40 E HA 0.382 4.732 4.350 -0.000 0.000 0.261 40 E C 0.805 177.447 176.600 0.071 0.000 0.987 40 E CA 0.810 57.261 56.400 0.084 0.000 0.926 40 E CB -0.512 29.213 29.700 0.041 0.000 0.934 40 E HN 1.121 nan 8.360 nan 0.000 0.452 41 G N 2.603 111.436 108.800 0.055 0.000 2.318 41 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.367 41 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.367 41 G C -1.015 173.841 174.900 -0.073 0.000 1.260 41 G CA -0.553 44.533 45.100 -0.024 0.000 1.055 41 G HN 0.553 nan 8.290 nan 0.000 0.484 42 L N 1.339 122.456 121.223 -0.176 0.000 2.350 42 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 42 L C 0.098 176.716 176.870 -0.421 0.000 1.099 42 L CA -0.679 54.060 54.840 -0.168 0.000 0.808 42 L CB 1.144 43.149 42.059 -0.090 0.000 1.149 42 L HN 0.557 nan 8.230 nan 0.000 0.442 43 H N 1.475 120.559 119.070 0.022 0.000 2.877 43 H HA 0.231 4.787 4.556 -0.000 0.000 0.347 43 H C -0.067 175.308 175.328 0.077 0.000 1.042 43 H CA -0.666 55.416 56.048 0.057 0.000 1.276 43 H CB 2.009 31.798 29.762 0.045 0.000 1.681 43 H HN 0.760 nan 8.280 nan 0.000 0.521 44 G N 1.420 110.336 108.800 0.194 0.000 2.491 44 G HA2 0.212 4.172 3.960 -0.000 0.000 0.238 44 G HA3 0.212 4.172 3.960 -0.000 0.000 0.238 44 G C -1.002 173.937 174.900 0.065 0.000 1.277 44 G CA 0.161 45.298 45.100 0.063 0.000 0.851 44 G HN 0.383 nan 8.290 nan 0.000 0.573 45 F N 1.833 121.537 119.950 -0.410 0.000 2.831 45 F HA 0.457 4.984 4.527 0.000 0.000 0.346 45 F C -0.523 175.161 175.800 -0.193 0.000 1.224 45 F CA -0.868 57.007 58.000 -0.208 0.000 1.048 45 F CB 1.107 40.086 39.000 -0.035 0.000 1.339 45 F HN 0.641 nan 8.300 nan 0.000 0.514 46 H N 3.010 122.052 119.070 -0.046 0.000 2.895 46 H HA 0.659 5.215 4.556 -0.000 0.000 0.373 46 H C -1.258 174.022 175.328 -0.080 0.000 1.174 46 H CA -1.477 54.508 56.048 -0.105 0.000 1.144 46 H CB 2.275 31.890 29.762 -0.245 0.000 1.793 46 H HN 0.223 nan 8.280 nan 0.000 0.551 47 V N 3.028 122.982 119.914 0.066 0.000 2.406 47 V HA 0.092 4.212 4.120 -0.000 0.000 0.272 47 V C 0.234 176.387 176.094 0.098 0.000 1.043 47 V CA -0.330 62.011 62.300 0.068 0.000 0.915 47 V CB 0.219 32.067 31.823 0.041 0.000 0.988 47 V HN 0.722 nan 8.190 nan 0.000 0.466 48 H N 2.727 121.792 119.070 -0.007 0.000 2.496 48 H HA 0.225 4.781 4.556 -0.000 0.000 0.342 48 H C 0.855 176.114 175.328 -0.115 0.000 1.170 48 H CA -0.430 55.623 56.048 0.008 0.000 1.274 48 H CB 2.202 31.995 29.762 0.052 0.000 1.538 48 H HN 0.744 nan 8.280 nan 0.000 0.542 49 E N 1.744 121.859 120.200 -0.141 0.000 2.077 49 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 49 E C -0.465 175.800 176.600 -0.559 0.000 0.989 49 E CA 1.081 57.198 56.400 -0.472 0.000 0.800 49 E CB 0.268 29.439 29.700 -0.881 0.000 0.746 49 E HN 0.241 nan 8.360 nan 0.000 0.452 50 F N -0.771 119.186 119.950 0.011 0.000 2.443 50 F HA 0.420 4.947 4.527 -0.000 0.000 0.335 50 F C 0.953 176.729 175.800 -0.040 0.000 1.104 50 F CA -0.859 57.126 58.000 -0.025 0.000 1.013 50 F CB 1.799 40.799 39.000 -0.001 0.000 1.136 50 F HN -0.147 nan 8.300 nan 0.000 0.470 51 G N 1.146 110.024 108.800 0.129 0.000 3.574 51 G HA2 0.075 4.035 3.960 -0.000 0.000 0.262 51 G HA3 0.075 4.035 3.960 -0.000 0.000 0.262 51 G C -0.704 174.223 174.900 0.045 0.000 1.231 51 G CA -0.115 45.008 45.100 0.039 0.000 1.608 51 G HN 0.490 nan 8.290 nan 0.000 0.628 52 D N 0.263 120.711 120.400 0.079 0.000 2.441 52 D HA 0.104 4.744 4.640 -0.000 0.000 0.231 52 D C 0.171 176.484 176.300 0.022 0.000 1.073 52 D CA -0.526 53.495 54.000 0.035 0.000 0.850 52 D CB 0.539 41.353 40.800 0.024 0.000 1.062 52 D HN 0.234 nan 8.370 nan 0.000 0.524 53 N N 2.533 121.233 118.700 0.000 0.000 2.238 53 N HA -0.055 4.685 4.740 -0.000 0.000 0.222 53 N C 1.069 176.571 175.510 -0.012 0.000 1.133 53 N CA 0.065 53.110 53.050 -0.009 0.000 0.854 53 N CB 0.538 39.016 38.487 -0.015 0.000 1.041 53 N HN 0.394 nan 8.380 nan 0.000 0.510 54 T N -2.519 112.027 114.554 -0.014 0.000 2.833 54 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 54 T C 1.241 175.933 174.700 -0.014 0.000 1.054 54 T CA 0.953 63.043 62.100 -0.017 0.000 1.135 54 T CB -0.058 68.796 68.868 -0.024 0.000 0.869 54 T HN 0.171 nan 8.240 nan 0.000 0.466 55 A N 0.653 123.466 122.820 -0.011 0.000 2.911 55 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 55 A C 1.270 178.849 177.584 -0.009 0.000 1.144 55 A CA 0.031 52.063 52.037 -0.008 0.000 0.988 55 A CB -0.913 18.085 19.000 -0.004 0.000 1.141 55 A HN 1.125 nan 8.150 nan 0.000 0.552 56 G N -0.661 108.131 108.800 -0.014 0.000 2.564 56 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.273 56 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.273 56 G C 1.049 175.933 174.900 -0.026 0.000 1.242 56 G CA 0.120 45.208 45.100 -0.021 0.000 0.951 56 G HN 0.834 nan 8.290 nan 0.000 0.564 57 c N 0.434 119.009 118.600 -0.042 0.000 2.456 57 c HA 0.164 4.734 4.570 -0.000 0.000 0.279 57 c C 3.100 177.163 174.090 -0.045 0.000 1.427 57 c CA 1.697 57.984 56.329 -0.069 0.000 1.778 57 c CB -1.527 40.914 42.510 -0.114 0.000 1.842 57 c HN 0.823 nan 8.230 nan 0.000 0.531 58 T N 1.565 116.112 114.554 -0.013 0.000 2.833 58 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 58 T C 1.834 176.562 174.700 0.048 0.000 1.054 58 T CA 1.917 64.028 62.100 0.020 0.000 1.135 58 T CB -0.302 68.578 68.868 0.020 0.000 0.869 58 T HN 0.765 nan 8.240 nan 0.000 0.466 59 S N 1.166 116.888 115.700 0.038 0.000 2.603 59 S HA 0.348 4.818 4.470 -0.000 0.000 0.220 59 S C 2.061 176.742 174.600 0.136 0.000 0.967 59 S CA 0.304 58.541 58.200 0.061 0.000 0.920 59 S CB -0.246 62.966 63.200 0.019 0.000 0.773 59 S HN 0.473 nan 8.310 nan 0.000 0.529 60 A N 1.453 124.348 122.820 0.126 0.000 2.168 60 A HA 0.497 4.817 4.320 -0.000 0.000 0.215 60 A C 1.576 179.354 177.584 0.323 0.000 1.152 60 A CA 0.619 52.767 52.037 0.184 0.000 0.716 60 A CB -1.248 17.775 19.000 0.038 0.000 0.794 60 A HN 1.368 nan 8.150 nan 0.000 0.465 61 G N -0.834 108.175 108.800 0.347 0.000 2.693 61 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.226 61 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.226 61 G C -2.499 172.576 174.900 0.290 0.000 1.354 61 G CA -0.212 45.101 45.100 0.356 0.000 0.873 61 G HN 0.491 nan 8.290 nan 0.000 0.562 62 P HA 0.300 nan 4.420 nan 0.000 0.293 62 P C -0.076 177.126 177.300 -0.163 0.000 1.304 62 P CA -0.501 62.589 63.100 -0.017 0.000 0.767 62 P CB 0.372 31.997 31.700 -0.125 0.000 1.247 63 H N -1.248 117.509 119.070 -0.522 0.000 2.871 63 H HA 0.034 4.590 4.556 -0.000 0.000 0.355 63 H C 0.023 175.135 175.328 -0.360 0.000 1.092 63 H CA -0.602 55.101 56.048 -0.575 0.000 1.420 63 H CB 0.003 29.465 29.762 -0.500 0.000 1.400 63 H HN 0.282 nan 8.280 nan 0.000 0.604 64 F N 3.258 123.061 119.950 -0.245 0.000 2.541 64 F HA 0.005 4.532 4.527 -0.000 0.000 0.378 64 F C 0.136 175.807 175.800 -0.213 0.000 1.068 64 F CA -0.539 57.321 58.000 -0.233 0.000 1.199 64 F CB -0.092 38.802 39.000 -0.177 0.000 1.091 64 F HN 0.479 nan 8.300 nan 0.000 0.555 65 N N 7.891 126.296 118.700 -0.492 0.000 2.673 65 N HA 0.296 5.036 4.740 -0.000 0.000 0.265 65 N C -2.199 173.073 175.510 -0.396 0.000 1.709 65 N CA -1.363 51.409 53.050 -0.463 0.000 0.792 65 N CB 0.554 38.792 38.487 -0.415 0.000 1.286 65 N HN 0.267 nan 8.380 nan 0.000 0.506 66 P HA -0.032 nan 4.420 nan 0.000 0.226 66 P C 0.709 177.912 177.300 -0.162 0.000 1.153 66 P CA 0.704 63.628 63.100 -0.293 0.000 0.777 66 P CB 0.602 32.114 31.700 -0.312 0.000 0.794 67 L N -0.912 120.203 121.223 -0.180 0.000 2.700 67 L HA 0.181 4.521 4.340 -0.000 0.000 0.234 67 L C 0.413 177.250 176.870 -0.056 0.000 1.156 67 L CA -0.114 54.676 54.840 -0.083 0.000 0.946 67 L CB -0.463 41.554 42.059 -0.071 0.000 1.216 67 L HN -0.193 nan 8.230 nan 0.000 0.493 68 S N 1.016 116.678 115.700 -0.064 0.000 3.550 68 S HA -0.147 4.323 4.470 -0.000 0.000 0.372 68 S C 0.413 175.016 174.600 0.005 0.000 0.966 68 S CA 0.531 58.715 58.200 -0.027 0.000 1.229 68 S CB -1.142 62.044 63.200 -0.023 0.000 0.917 68 S HN 0.358 nan 8.310 nan 0.000 0.496 69 R N 1.092 121.614 120.500 0.037 0.000 2.608 69 R HA 0.533 4.873 4.340 -0.000 0.000 0.255 69 R C 0.714 177.045 176.300 0.052 0.000 1.086 69 R CA -0.710 55.402 56.100 0.020 0.000 1.125 69 R CB 0.446 30.728 30.300 -0.030 0.000 1.193 69 R HN 0.336 nan 8.270 nan 0.000 0.553 70 K N 0.529 120.893 120.400 -0.060 0.000 2.107 70 K HA 0.112 4.432 4.320 -0.000 0.000 0.251 70 K C 0.010 176.325 176.600 -0.475 0.000 1.012 70 K CA -0.492 55.723 56.287 -0.119 0.000 0.920 70 K CB 0.325 32.778 32.500 -0.077 0.000 1.033 70 K HN 0.447 nan 8.250 nan 0.000 0.478 71 H N -0.577 118.101 119.070 -0.653 0.000 2.815 71 H HA 0.264 4.820 4.556 -0.000 0.000 0.350 71 H C 0.021 175.144 175.328 -0.342 0.000 1.080 71 H CA 1.042 56.630 56.048 -0.766 0.000 1.433 71 H CB 0.594 30.165 29.762 -0.319 0.000 1.432 71 H HN 0.669 nan 8.280 nan 0.000 0.592 72 G N 1.801 110.063 108.800 -0.897 0.000 2.782 72 G HA2 0.495 4.455 3.960 -0.000 0.000 0.304 72 G HA3 0.495 4.455 3.960 -0.000 0.000 0.304 72 G C -0.445 174.163 174.900 -0.487 0.000 1.315 72 G CA -0.521 44.272 45.100 -0.512 0.000 0.791 72 G HN 0.887 nan 8.290 nan 0.000 0.519 73 G N -0.830 107.844 108.800 -0.210 0.000 2.477 73 G HA2 0.558 4.518 3.960 -0.000 0.000 0.304 73 G HA3 0.558 4.518 3.960 -0.000 0.000 0.304 73 G C -1.063 173.793 174.900 -0.073 0.000 1.175 73 G CA -0.977 44.065 45.100 -0.098 0.000 0.907 73 G HN 0.329 nan 8.290 nan 0.000 0.509 74 P HA -0.053 nan 4.420 nan 0.000 0.220 74 P C 1.109 178.410 177.300 0.001 0.000 1.148 74 P CA 1.082 64.188 63.100 0.010 0.000 0.803 74 P CB 0.302 32.037 31.700 0.058 0.000 0.782 75 K N -0.748 119.650 120.400 -0.003 0.000 2.432 75 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 75 K C 0.432 177.022 176.600 -0.017 0.000 1.038 75 K CA 0.266 56.551 56.287 -0.003 0.000 0.986 75 K CB -0.126 32.374 32.500 0.001 0.000 0.782 75 K HN 0.224 nan 8.250 nan 0.000 0.485 76 D N 0.957 121.335 120.400 -0.037 0.000 2.264 76 D HA -0.020 4.620 4.640 -0.000 0.000 0.249 76 D C 0.769 177.040 176.300 -0.047 0.000 1.070 76 D CA 0.035 54.005 54.000 -0.049 0.000 0.912 76 D CB 1.620 42.373 40.800 -0.080 0.000 1.193 76 D HN 0.077 nan 8.370 nan 0.000 0.427 77 E N 0.854 121.030 120.200 -0.039 0.000 2.072 77 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 77 E C 0.049 176.617 176.600 -0.055 0.000 0.982 77 E CA 0.670 57.049 56.400 -0.035 0.000 0.803 77 E CB 0.275 29.960 29.700 -0.024 0.000 0.755 77 E HN 0.272 nan 8.360 nan 0.000 0.453 78 E N 0.975 121.134 120.200 -0.070 0.000 1.996 78 E HA 0.095 4.445 4.350 -0.000 0.000 0.280 78 E C -0.977 175.529 176.600 -0.156 0.000 1.092 78 E CA -0.174 56.169 56.400 -0.095 0.000 0.862 78 E CB 0.174 29.824 29.700 -0.083 0.000 1.066 78 E HN 0.233 nan 8.360 nan 0.000 0.396 79 R N 2.015 122.409 120.500 -0.176 0.000 2.712 79 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 79 R C -0.903 175.273 176.300 -0.206 0.000 1.032 79 R CA -0.969 54.970 56.100 -0.268 0.000 0.874 79 R CB 0.578 30.759 30.300 -0.198 0.000 1.256 79 R HN 0.382 nan 8.270 nan 0.000 0.468 80 H N -0.132 118.857 119.070 -0.135 0.000 2.615 80 H HA 0.095 4.651 4.556 -0.000 0.000 0.363 80 H C 1.122 176.333 175.328 -0.195 0.000 1.148 80 H CA -0.585 55.372 56.048 -0.152 0.000 1.401 80 H CB 1.539 31.269 29.762 -0.054 0.000 1.461 80 H HN 0.282 nan 8.280 nan 0.000 0.588 81 V N 2.424 122.214 119.914 -0.207 0.000 2.392 81 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 81 V C 2.302 178.362 176.094 -0.056 0.000 1.059 81 V CA 2.348 64.478 62.300 -0.284 0.000 1.051 81 V CB -0.725 30.680 31.823 -0.697 0.000 0.658 81 V HN 1.079 nan 8.190 nan 0.000 0.455 82 G N -0.681 108.128 108.800 0.015 0.000 2.848 82 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 82 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 82 G C 0.162 175.106 174.900 0.073 0.000 1.152 82 G CA -0.039 45.117 45.100 0.094 0.000 0.789 82 G HN 0.455 nan 8.290 nan 0.000 0.531 83 D N 0.748 121.192 120.400 0.074 0.000 2.435 83 D HA 0.217 4.857 4.640 -0.000 0.000 0.230 83 D C 1.127 177.507 176.300 0.133 0.000 1.215 83 D CA -0.052 54.006 54.000 0.098 0.000 0.947 83 D CB 1.162 41.921 40.800 -0.069 0.000 1.048 83 D HN 0.116 nan 8.370 nan 0.000 0.512 84 L N 1.271 122.628 121.223 0.223 0.000 2.628 84 L HA 0.228 4.568 4.340 -0.000 0.000 0.229 84 L C 1.572 178.602 176.870 0.267 0.000 1.137 84 L CA -0.190 54.795 54.840 0.241 0.000 0.909 84 L CB -0.278 41.960 42.059 0.299 0.000 1.137 84 L HN 0.534 nan 8.230 nan 0.000 0.470 85 G N 0.907 109.860 108.800 0.254 0.000 2.514 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G C -0.175 174.846 174.900 0.202 0.000 1.150 85 G CA -0.358 44.864 45.100 0.204 0.000 0.959 85 G HN 0.288 nan 8.290 nan 0.000 0.556 86 N N 0.110 118.888 118.700 0.130 0.000 2.384 86 N HA 0.647 5.387 4.740 -0.000 0.000 0.301 86 N C 0.033 175.542 175.510 -0.000 0.000 1.133 86 N CA 0.297 53.398 53.050 0.084 0.000 0.853 86 N CB 2.110 40.628 38.487 0.053 0.000 1.241 86 N HN 1.290 nan 8.380 nan 0.000 0.502 87 V N -1.757 118.119 119.914 -0.063 0.000 2.815 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 87 V C -0.031 176.041 176.094 -0.035 0.000 1.064 87 V CA -0.535 61.665 62.300 -0.167 0.000 0.952 87 V CB 1.693 33.238 31.823 -0.464 0.000 1.020 87 V HN 0.526 nan 8.190 nan 0.000 0.439 88 T N 3.032 117.563 114.554 -0.039 0.000 2.779 88 T HA 0.769 5.119 4.350 -0.000 0.000 0.280 88 T C 0.048 174.763 174.700 0.025 0.000 0.987 88 T CA 0.103 62.212 62.100 0.016 0.000 0.966 88 T CB 1.275 70.140 68.868 -0.005 0.000 0.933 88 T HN 1.334 nan 8.240 nan 0.000 0.442 89 A N 3.377 126.250 122.820 0.088 0.000 2.310 89 A HA 0.637 4.957 4.320 -0.000 0.000 0.299 89 A C 0.346 177.953 177.584 0.039 0.000 1.147 89 A CA -0.865 51.204 52.037 0.054 0.000 0.818 89 A CB 0.301 19.347 19.000 0.078 0.000 1.096 89 A HN 0.873 nan 8.150 nan 0.000 0.495 90 D N 1.062 121.473 120.400 0.017 0.000 2.440 90 D HA 0.082 4.722 4.640 -0.000 0.000 0.269 90 D C 1.103 177.413 176.300 0.017 0.000 1.249 90 D CA -0.113 53.894 54.000 0.013 0.000 1.055 90 D CB 0.355 41.158 40.800 0.004 0.000 1.104 90 D HN 0.542 nan 8.370 nan 0.000 0.561 91 K N -1.109 119.298 120.400 0.012 0.000 2.362 91 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 91 K C 0.005 176.611 176.600 0.011 0.000 1.046 91 K CA 1.017 57.312 56.287 0.012 0.000 0.952 91 K CB -0.149 32.356 32.500 0.008 0.000 0.753 91 K HN 0.224 nan 8.250 nan 0.000 0.466 92 D N 0.565 120.969 120.400 0.007 0.000 2.349 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 92 D C 0.773 177.074 176.300 0.001 0.000 1.063 92 D CA 0.774 54.776 54.000 0.004 0.000 0.847 92 D CB 0.813 41.613 40.800 0.001 0.000 0.933 92 D HN 0.508 nan 8.370 nan 0.000 0.513 93 G N 0.596 109.399 108.800 0.005 0.000 2.136 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G C 0.204 175.092 174.900 -0.020 0.000 0.989 93 G CA 0.097 45.196 45.100 -0.001 0.000 0.682 93 G HN 0.262 nan 8.290 nan 0.000 0.522 94 V N 0.581 120.486 119.914 -0.014 0.000 2.398 94 V HA 0.782 4.902 4.120 -0.000 0.000 0.286 94 V C 0.583 176.661 176.094 -0.026 0.000 1.026 94 V CA -0.218 62.068 62.300 -0.024 0.000 0.868 94 V CB 1.680 33.495 31.823 -0.014 0.000 0.982 94 V HN 1.137 nan 8.190 nan 0.000 0.443 95 A N 3.349 126.140 122.820 -0.049 0.000 2.253 95 A HA 0.549 4.869 4.320 -0.000 0.000 0.316 95 A C -0.274 177.273 177.584 -0.062 0.000 1.327 95 A CA -0.550 51.449 52.037 -0.064 0.000 0.917 95 A CB 0.132 19.066 19.000 -0.110 0.000 1.162 95 A HN 0.762 nan 8.150 nan 0.000 0.535 96 D N 3.118 123.497 120.400 -0.036 0.000 2.494 96 D HA 0.232 4.872 4.640 -0.000 0.000 0.217 96 D C 0.119 176.411 176.300 -0.014 0.000 1.153 96 D CA 0.224 54.223 54.000 -0.002 0.000 0.954 96 D CB 1.042 41.852 40.800 0.018 0.000 1.034 96 D HN 0.235 nan 8.370 nan 0.000 0.518 97 V N 1.592 121.477 119.914 -0.048 0.000 2.655 97 V HA 0.123 4.243 4.120 -0.000 0.000 0.300 97 V C 0.819 176.929 176.094 0.026 0.000 1.044 97 V CA 0.394 62.635 62.300 -0.100 0.000 1.095 97 V CB 1.249 32.932 31.823 -0.233 0.000 0.952 97 V HN 0.422 nan 8.190 nan 0.000 0.485 98 S N 5.886 121.590 115.700 0.006 0.000 2.609 98 S HA 0.638 5.108 4.470 -0.000 0.000 0.250 98 S C -1.088 173.536 174.600 0.040 0.000 1.112 98 S CA -0.500 57.735 58.200 0.059 0.000 1.102 98 S CB 0.169 63.388 63.200 0.032 0.000 1.124 98 S HN 0.541 nan 8.310 nan 0.000 0.460 99 I N 3.088 123.702 120.570 0.073 0.000 2.730 99 I HA 0.529 4.699 4.170 -0.000 0.000 0.298 99 I C -0.519 175.659 176.117 0.102 0.000 1.089 99 I CA -0.615 60.737 61.300 0.086 0.000 1.041 99 I CB 2.350 40.427 38.000 0.127 0.000 1.235 99 I HN 0.495 nan 8.210 nan 0.000 0.423 100 E N 3.542 123.797 120.200 0.091 0.000 2.234 100 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 100 E C -1.707 174.953 176.600 0.100 0.000 0.877 100 E CA -0.687 55.770 56.400 0.095 0.000 0.758 100 E CB 2.890 32.632 29.700 0.069 0.000 1.170 100 E HN 0.459 nan 8.360 nan 0.000 0.415 101 D N 0.310 120.781 120.400 0.118 0.000 2.934 101 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 101 D C -0.103 176.262 176.300 0.109 0.000 1.204 101 D CA -0.425 53.643 54.000 0.113 0.000 0.873 101 D CB 1.389 42.272 40.800 0.139 0.000 1.645 101 D HN 0.263 nan 8.370 nan 0.000 0.502 102 S N 1.274 117.028 115.700 0.090 0.000 2.557 102 S HA 0.140 4.610 4.470 -0.000 0.000 0.223 102 S C 1.003 175.665 174.600 0.104 0.000 0.969 102 S CA -0.219 58.033 58.200 0.087 0.000 0.927 102 S CB 0.395 63.633 63.200 0.065 0.000 0.806 102 S HN 0.288 nan 8.310 nan 0.000 0.489 103 V N 2.090 122.073 119.914 0.115 0.000 2.690 103 V HA 0.289 4.409 4.120 -0.000 0.000 0.240 103 V C 1.288 177.495 176.094 0.189 0.000 1.078 103 V CA 0.354 62.740 62.300 0.144 0.000 1.102 103 V CB -0.357 31.506 31.823 0.067 0.000 0.800 103 V HN 0.696 nan 8.190 nan 0.000 0.479 104 I N -0.817 119.841 120.570 0.147 0.000 3.112 104 I HA 0.439 4.609 4.170 -0.000 0.000 0.284 104 I C 0.170 176.394 176.117 0.178 0.000 1.227 104 I CA 0.625 62.028 61.300 0.172 0.000 1.369 104 I CB 0.634 38.731 38.000 0.162 0.000 1.376 104 I HN 0.153 nan 8.210 nan 0.000 0.608 105 S N 2.709 118.510 115.700 0.168 0.000 2.638 105 S HA 0.564 5.034 4.470 -0.000 0.000 0.274 105 S C -0.102 174.536 174.600 0.063 0.000 1.157 105 S CA -0.914 57.358 58.200 0.121 0.000 0.826 105 S CB 1.616 64.889 63.200 0.122 0.000 1.139 105 S HN 0.702 nan 8.310 nan 0.000 0.474 106 L N 2.240 123.488 121.223 0.042 0.000 2.769 106 L HA 0.373 4.713 4.340 -0.000 0.000 0.240 106 L C 0.359 177.231 176.870 0.005 0.000 1.163 106 L CA -0.072 54.767 54.840 -0.001 0.000 0.962 106 L CB 0.085 42.150 42.059 0.009 0.000 1.258 106 L HN 0.671 nan 8.230 nan 0.000 0.513 107 S N -1.742 113.973 115.700 0.025 0.000 2.625 107 S HA 0.832 5.302 4.470 -0.000 0.000 0.271 107 S C -0.013 174.607 174.600 0.034 0.000 1.161 107 S CA -0.128 58.084 58.200 0.020 0.000 0.820 107 S CB 2.128 65.338 63.200 0.015 0.000 1.137 107 S HN 0.309 nan 8.310 nan 0.000 0.470 108 G N 1.328 110.144 108.800 0.025 0.000 2.645 108 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.239 108 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.239 108 G C -0.107 174.834 174.900 0.068 0.000 1.331 108 G CA 0.490 45.605 45.100 0.024 0.000 0.890 108 G HN 0.797 nan 8.290 nan 0.000 0.572 109 D N -0.273 120.164 120.400 0.061 0.000 2.219 109 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 109 D C 1.717 178.244 176.300 0.378 0.000 0.970 109 D CA 1.450 55.547 54.000 0.160 0.000 0.851 109 D CB -0.197 40.669 40.800 0.109 0.000 0.943 109 D HN 0.646 nan 8.370 nan 0.000 0.488 110 H N -0.966 118.189 119.070 0.142 0.000 2.517 110 H HA 0.180 4.736 4.556 -0.000 0.000 0.282 110 H C 0.390 175.881 175.328 0.273 0.000 1.023 110 H CA -0.807 55.376 56.048 0.225 0.000 1.169 110 H CB 0.343 30.167 29.762 0.104 0.000 1.454 110 H HN 0.026 nan 8.280 nan 0.000 0.556 111 C N 2.358 121.816 119.300 0.263 0.000 2.634 111 C HA 0.004 4.464 4.460 -0.000 0.000 0.418 111 C C 2.075 177.026 174.990 -0.065 0.000 1.373 111 C CA -0.145 58.920 59.018 0.080 0.000 1.756 111 C CB -1.237 26.514 27.740 0.018 0.000 2.589 111 C HN 0.681 nan 8.230 nan 0.000 0.602 112 I N 3.667 124.153 120.570 -0.139 0.000 3.968 112 I HA 0.191 4.361 4.170 -0.000 0.000 0.328 112 I C 1.089 177.002 176.117 -0.339 0.000 1.290 112 I CA 0.079 61.195 61.300 -0.307 0.000 1.163 112 I CB -0.773 37.083 38.000 -0.240 0.000 1.024 112 I HN 0.713 nan 8.210 nan 0.000 0.413 113 T N -0.281 114.114 114.554 -0.265 0.000 2.928 113 T HA 0.411 4.761 4.350 -0.000 0.000 0.305 113 T C 1.251 175.835 174.700 -0.193 0.000 1.035 113 T CA 0.461 62.425 62.100 -0.227 0.000 1.145 113 T CB 1.082 69.856 68.868 -0.156 0.000 0.963 113 T HN 0.840 nan 8.240 nan 0.000 0.545 114 G N 2.938 111.642 108.800 -0.161 0.000 2.179 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 114 G C 0.309 175.126 174.900 -0.138 0.000 0.977 114 G CA 0.327 45.353 45.100 -0.123 0.000 0.641 114 G HN 0.957 nan 8.290 nan 0.000 0.533 115 R N -0.600 119.776 120.500 -0.206 0.000 2.843 115 R HA 0.716 5.056 4.340 -0.000 0.000 0.232 115 R C -0.579 175.639 176.300 -0.137 0.000 1.305 115 R CA -0.351 55.624 56.100 -0.208 0.000 1.096 115 R CB 0.688 30.752 30.300 -0.392 0.000 1.455 115 R HN 0.105 nan 8.270 nan 0.000 0.520 116 T N 1.557 116.060 114.554 -0.085 0.000 2.807 116 T HA 0.307 4.657 4.350 -0.000 0.000 0.279 116 T C -0.966 173.711 174.700 -0.039 0.000 0.993 116 T CA -0.595 61.475 62.100 -0.049 0.000 0.970 116 T CB 1.148 70.005 68.868 -0.018 0.000 0.950 116 T HN 0.148 nan 8.240 nan 0.000 0.441 117 L N 5.229 126.416 121.223 -0.060 0.000 2.305 117 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 117 L C -0.928 175.872 176.870 -0.116 0.000 1.085 117 L CA -0.072 54.712 54.840 -0.093 0.000 0.813 117 L CB 0.803 42.823 42.059 -0.065 0.000 1.157 117 L HN 0.421 nan 8.230 nan 0.000 0.436 118 V N 5.558 125.389 119.914 -0.138 0.000 2.656 118 V HA 0.514 4.634 4.120 -0.000 0.000 0.307 118 V C -0.661 175.364 176.094 -0.115 0.000 1.051 118 V CA -0.794 61.394 62.300 -0.186 0.000 0.893 118 V CB 1.958 33.565 31.823 -0.361 0.000 0.999 118 V HN 0.561 nan 8.190 nan 0.000 0.426 119 V N 4.530 124.399 119.914 -0.074 0.000 2.513 119 V HA 0.597 4.717 4.120 -0.000 0.000 0.299 119 V C -0.505 175.538 176.094 -0.084 0.000 1.035 119 V CA -0.208 62.139 62.300 0.078 0.000 0.889 119 V CB 1.485 33.407 31.823 0.166 0.000 0.988 119 V HN 0.913 nan 8.190 nan 0.000 0.440 120 H N 3.449 122.586 119.070 0.111 0.000 2.544 120 H HA 0.319 4.875 4.556 -0.000 0.000 0.342 120 H C 0.648 176.115 175.328 0.232 0.000 1.185 120 H CA -0.032 56.099 56.048 0.138 0.000 1.264 120 H CB 2.086 31.932 29.762 0.140 0.000 1.607 120 H HN 0.845 nan 8.280 nan 0.000 0.550 121 E N 1.150 121.540 120.200 0.317 0.000 2.085 121 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 121 E C -0.331 176.419 176.600 0.250 0.000 0.994 121 E CA 1.323 57.883 56.400 0.268 0.000 0.801 121 E CB 0.368 30.176 29.700 0.179 0.000 0.743 121 E HN 0.426 nan 8.360 nan 0.000 0.453 122 K N -0.993 119.511 120.400 0.173 0.000 2.378 122 K HA 0.558 4.878 4.320 -0.000 0.000 0.244 122 K C -0.926 175.674 176.600 0.001 0.000 1.039 122 K CA -0.604 55.699 56.287 0.025 0.000 0.863 122 K CB 1.545 34.071 32.500 0.042 0.000 1.326 122 K HN 0.014 nan 8.250 nan 0.000 0.460 123 A N 1.215 124.005 122.820 -0.051 0.000 2.498 123 A HA 0.009 4.329 4.320 -0.000 0.000 0.239 123 A C -0.184 177.427 177.584 0.046 0.000 1.068 123 A CA 0.126 52.154 52.037 -0.015 0.000 0.766 123 A CB -0.041 18.943 19.000 -0.026 0.000 1.003 123 A HN 0.644 nan 8.150 nan 0.000 0.497 124 D N 1.335 121.790 120.400 0.092 0.000 2.348 124 D HA 0.108 4.748 4.640 -0.000 0.000 0.253 124 D C 0.350 176.730 176.300 0.133 0.000 1.161 124 D CA -0.105 53.991 54.000 0.160 0.000 0.876 124 D CB 0.987 41.959 40.800 0.286 0.000 1.160 124 D HN 0.553 nan 8.370 nan 0.000 0.459 125 D N 3.764 124.235 120.400 0.118 0.000 2.349 125 D HA -0.071 4.569 4.640 -0.000 0.000 0.224 125 D C 1.183 177.545 176.300 0.104 0.000 1.029 125 D CA -0.069 53.983 54.000 0.087 0.000 0.879 125 D CB -0.530 40.303 40.800 0.055 0.000 0.906 125 D HN 0.559 nan 8.370 nan 0.000 0.528 126 L N -1.333 119.992 121.223 0.170 0.000 4.040 126 L HA -0.225 4.115 4.340 -0.000 0.000 0.410 126 L C 1.295 178.195 176.870 0.050 0.000 1.187 126 L CA 0.194 55.091 54.840 0.095 0.000 0.956 126 L CB -2.234 39.849 42.059 0.040 0.000 2.022 126 L HN 0.424 nan 8.230 nan 0.000 0.897 127 G N -0.469 108.425 108.800 0.157 0.000 2.143 127 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 127 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 127 G C 0.565 175.489 174.900 0.039 0.000 0.981 127 G CA 0.635 45.795 45.100 0.100 0.000 0.665 127 G HN 0.532 nan 8.290 nan 0.000 0.528 128 K N 0.045 120.468 120.400 0.039 0.000 2.440 128 K HA 0.362 4.682 4.320 -0.000 0.000 0.206 128 K C 2.027 178.638 176.600 0.018 0.000 1.025 128 K CA 0.332 56.630 56.287 0.019 0.000 1.135 128 K CB 0.671 33.179 32.500 0.015 0.000 0.856 128 K HN 0.260 nan 8.250 nan 0.000 0.502 129 G N 0.274 109.088 108.800 0.022 0.000 2.880 129 G HA2 0.086 4.046 3.960 -0.000 0.000 0.209 129 G HA3 0.086 4.046 3.960 -0.000 0.000 0.209 129 G C 0.994 175.899 174.900 0.008 0.000 1.157 129 G CA 0.326 45.435 45.100 0.015 0.000 0.779 129 G HN 0.364 nan 8.290 nan 0.000 0.539 130 G N 0.149 108.953 108.800 0.006 0.000 2.148 130 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 130 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 130 G C 0.194 175.094 174.900 0.000 0.000 0.981 130 G CA 0.588 45.690 45.100 0.002 0.000 0.670 130 G HN 1.045 nan 8.290 nan 0.000 0.528 131 N N -0.996 117.703 118.700 -0.001 0.000 2.453 131 N HA 0.591 5.331 4.740 -0.000 0.000 0.290 131 N C 0.714 176.219 175.510 -0.008 0.000 1.250 131 N CA -0.473 52.575 53.050 -0.004 0.000 0.815 131 N CB 0.634 39.118 38.487 -0.004 0.000 1.381 131 N HN 0.025 nan 8.380 nan 0.000 0.510 132 E N -0.233 119.961 120.200 -0.010 0.000 2.110 132 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 132 E C 1.030 177.615 176.600 -0.025 0.000 0.988 132 E CA 1.398 57.789 56.400 -0.014 0.000 0.804 132 E CB -0.074 29.618 29.700 -0.013 0.000 0.745 132 E HN 0.774 nan 8.360 nan 0.000 0.458 133 E N 0.422 120.605 120.200 -0.029 0.000 2.118 133 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 133 E C 1.996 178.556 176.600 -0.067 0.000 0.992 133 E CA 1.286 57.656 56.400 -0.049 0.000 0.804 133 E CB -0.346 29.332 29.700 -0.037 0.000 0.741 133 E HN 0.134 nan 8.360 nan 0.000 0.458 134 S N -1.057 114.622 115.700 -0.034 0.000 2.382 134 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 134 S C 1.766 176.373 174.600 0.011 0.000 1.027 134 S CA 1.895 60.087 58.200 -0.013 0.000 0.991 134 S CB -0.560 62.649 63.200 0.015 0.000 0.823 134 S HN 0.561 nan 8.310 nan 0.000 0.469 135 T N -1.485 113.071 114.554 0.003 0.000 3.169 135 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 135 T C 1.259 175.971 174.700 0.022 0.000 1.111 135 T CA 0.010 62.124 62.100 0.024 0.000 1.010 135 T CB 0.101 68.969 68.868 0.000 0.000 0.984 135 T HN 0.355 nan 8.240 nan 0.000 0.537 136 K N 1.017 121.384 120.400 -0.054 0.000 2.312 136 K HA 0.109 4.429 4.320 -0.000 0.000 0.206 136 K C 2.141 178.518 176.600 -0.373 0.000 1.121 136 K CA 1.158 57.382 56.287 -0.105 0.000 0.923 136 K CB 0.445 32.873 32.500 -0.120 0.000 1.162 136 K HN 0.430 nan 8.250 nan 0.000 0.478 137 T N -3.743 110.511 114.554 -0.499 0.000 2.986 137 T HA 0.225 4.575 4.350 -0.000 0.000 0.264 137 T C 1.235 175.495 174.700 -0.733 0.000 0.964 137 T CA 0.506 62.189 62.100 -0.695 0.000 0.895 137 T CB 1.095 69.768 68.868 -0.325 0.000 1.163 137 T HN 0.311 nan 8.240 nan 0.000 0.517 138 G N 2.589 111.032 108.800 -0.594 0.000 2.162 138 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 138 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 138 G C 0.381 175.247 174.900 -0.057 0.000 0.976 138 G CA 0.096 45.079 45.100 -0.196 0.000 0.655 138 G HN 0.657 nan 8.290 nan 0.000 0.533 139 N N -1.997 116.650 118.700 -0.088 0.000 2.735 139 N HA -0.248 4.492 4.740 -0.000 0.000 0.248 139 N C 1.282 176.790 175.510 -0.002 0.000 1.083 139 N CA 1.431 54.463 53.050 -0.030 0.000 0.703 139 N CB -1.334 37.149 38.487 -0.006 0.000 1.005 139 N HN 1.589 nan 8.380 nan 0.000 0.550 140 A N -0.181 122.624 122.820 -0.025 0.000 2.238 140 A HA 0.471 4.791 4.320 -0.000 0.000 0.208 140 A C 1.526 179.169 177.584 0.099 0.000 1.177 140 A CA 1.427 53.464 52.037 0.001 0.000 0.804 140 A CB -0.130 18.803 19.000 -0.111 0.000 0.823 140 A HN 1.156 nan 8.150 nan 0.000 0.482 141 G N -0.244 108.622 108.800 0.109 0.000 2.593 141 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.237 141 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.237 141 G C 0.365 175.443 174.900 0.297 0.000 1.312 141 G CA 0.168 45.368 45.100 0.167 0.000 0.896 141 G HN 1.726 nan 8.290 nan 0.000 0.574 142 S N -0.438 115.392 115.700 0.217 0.000 2.608 142 S HA 0.556 5.026 4.470 -0.000 0.000 0.261 142 S C 0.499 175.176 174.600 0.128 0.000 1.314 142 S CA 0.295 58.598 58.200 0.171 0.000 0.992 142 S CB 0.932 64.186 63.200 0.090 0.000 0.935 142 S HN 0.818 nan 8.310 nan 0.000 0.564 143 R N 1.349 121.837 120.500 -0.021 0.000 2.205 143 R HA 0.322 4.662 4.340 -0.000 0.000 0.342 143 R C 0.518 176.735 176.300 -0.139 0.000 1.058 143 R CA -0.265 55.693 56.100 -0.237 0.000 0.904 143 R CB 0.234 30.394 30.300 -0.233 0.000 1.089 143 R HN 0.635 nan 8.270 nan 0.000 0.471 144 L N 1.387 122.532 121.223 -0.130 0.000 2.209 144 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 144 L C 0.875 177.697 176.870 -0.080 0.000 1.094 144 L CA 0.604 55.401 54.840 -0.072 0.000 0.790 144 L CB -0.011 42.016 42.059 -0.053 0.000 0.932 144 L HN 0.606 nan 8.230 nan 0.000 0.447 145 A N -1.071 121.687 122.820 -0.104 0.000 2.612 145 A HA 0.623 4.943 4.320 -0.000 0.000 0.293 145 A C -1.167 176.358 177.584 -0.098 0.000 1.075 145 A CA -0.519 51.469 52.037 -0.081 0.000 0.680 145 A CB 1.239 20.205 19.000 -0.057 0.000 1.279 145 A HN 0.231 nan 8.150 nan 0.000 0.411 146 c N -1.060 117.493 118.600 -0.078 0.000 3.321 146 c HA 1.060 5.630 4.570 -0.000 0.000 0.329 146 c C 0.083 174.143 174.090 -0.050 0.000 1.394 146 c CA -0.091 56.189 56.329 -0.082 0.000 1.291 146 c CB 1.204 43.642 42.510 -0.119 0.000 1.606 146 c HN 2.513 nan 8.230 nan 0.000 0.463 147 G N -0.256 108.518 108.800 -0.043 0.000 2.673 147 G HA2 0.616 4.576 3.960 -0.000 0.000 0.292 147 G HA3 0.616 4.576 3.960 -0.000 0.000 0.292 147 G C -1.664 173.217 174.900 -0.032 0.000 1.450 147 G CA -0.484 44.599 45.100 -0.029 0.000 0.837 147 G HN 1.296 nan 8.290 nan 0.000 0.505 148 V N 1.307 121.203 119.914 -0.031 0.000 2.530 148 V HA 0.290 4.410 4.120 -0.000 0.000 0.282 148 V C 0.585 176.647 176.094 -0.053 0.000 1.048 148 V CA -0.282 61.991 62.300 -0.045 0.000 0.997 148 V CB 1.151 32.951 31.823 -0.038 0.000 0.987 148 V HN 0.528 nan 8.190 nan 0.000 0.477 149 I N 4.364 124.875 120.570 -0.098 0.000 2.396 149 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 149 I C 0.960 177.003 176.117 -0.124 0.000 1.056 149 I CA 0.535 61.751 61.300 -0.139 0.000 1.365 149 I CB 0.768 38.579 38.000 -0.316 0.000 1.407 149 I HN 0.748 nan 8.210 nan 0.000 0.509 150 G N 6.412 115.168 108.800 -0.074 0.000 2.511 150 G HA2 0.668 4.628 3.960 -0.000 0.000 0.318 150 G HA3 0.668 4.628 3.960 -0.000 0.000 0.318 150 G C -0.507 174.367 174.900 -0.043 0.000 1.210 150 G CA -0.830 44.237 45.100 -0.055 0.000 0.969 150 G HN 0.470 nan 8.290 nan 0.000 0.484 151 I N 1.154 121.704 120.570 -0.035 0.000 2.618 151 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 151 I C 0.887 177.006 176.117 0.002 0.000 1.146 151 I CA 0.191 61.480 61.300 -0.018 0.000 1.425 151 I CB 1.052 39.042 38.000 -0.017 0.000 1.383 151 I HN 0.530 nan 8.210 nan 0.000 0.562 152 A N 6.398 129.229 122.820 0.019 0.000 2.387 152 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 152 A C -0.712 176.892 177.584 0.032 0.000 1.165 152 A CA -0.621 51.433 52.037 0.028 0.000 0.814 152 A CB 1.600 20.627 19.000 0.044 0.000 1.357 152 A HN 0.730 nan 8.150 nan 0.000 0.443 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481