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 3akb_1_A DATA FIRST_RESID 5 DATA SEQUENCE EYERRIAARF TTFDQDGNGH IDRSDFSGAA KAMLAEFGVA ARSDRGQALY DATA SEQUENCE GGAEALWQGL AGIADRDGDQ RITREEFVTG AVKRLRDKPD RFAEMARPFL DATA SEQUENCE HAALGVADTD GDGAVTVADT ARALTAFGVP EDLARQAAAA LDTDGDGKVG DATA SEQUENCE ETEIVPAFAR YFTVPA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.654 176.600 0.090 0.000 1.382 5 E CA 0.000 56.441 56.400 0.069 0.000 0.976 5 E CB 0.000 29.723 29.700 0.038 0.000 0.812 6 Y N 4.528 124.827 120.300 -0.001 0.000 2.163 6 Y HA -0.039 4.558 4.550 0.078 0.000 0.288 6 Y C 1.345 177.248 175.900 0.004 0.000 1.136 6 Y CA 2.437 60.535 58.100 -0.003 0.000 1.147 6 Y CB 0.330 38.786 38.460 -0.006 0.000 0.987 6 Y HN 0.683 nan 8.280 nan 0.000 0.509 7 E N -0.303 119.843 120.200 -0.089 0.000 2.110 7 E HA -0.208 4.191 4.350 0.081 0.000 0.193 7 E C 2.248 178.769 176.600 -0.132 0.000 0.988 7 E CA 1.010 57.313 56.400 -0.161 0.000 0.804 7 E CB -0.099 29.588 29.700 -0.022 0.000 0.745 7 E HN 0.396 nan 8.360 nan 0.000 0.458 8 R N 0.714 121.174 120.500 -0.066 0.000 2.092 8 R HA -0.020 4.368 4.340 0.081 0.000 0.231 8 R C 2.240 178.506 176.300 -0.057 0.000 1.119 8 R CA 0.676 56.752 56.100 -0.040 0.000 0.970 8 R CB -0.343 29.951 30.300 -0.010 0.000 0.864 8 R HN 0.192 nan 8.270 nan 0.000 0.440 9 R N 0.500 120.944 120.500 -0.092 0.000 2.083 9 R HA -0.097 4.292 4.340 0.081 0.000 0.237 9 R C 2.433 178.652 176.300 -0.136 0.000 1.137 9 R CA 1.489 57.521 56.100 -0.113 0.000 0.951 9 R CB -0.523 29.709 30.300 -0.113 0.000 0.851 9 R HN 0.199 nan 8.270 nan 0.000 0.434 10 I N 0.656 121.102 120.570 -0.206 0.000 2.163 10 I HA -0.300 3.919 4.170 0.081 0.000 0.243 10 I C 2.681 178.854 176.117 0.094 0.000 1.085 10 I CA 1.424 62.681 61.300 -0.071 0.000 1.347 10 I CB -0.518 37.375 38.000 -0.178 0.000 1.044 10 I HN 0.214 nan 8.210 nan 0.000 0.408 11 A N 0.742 123.579 122.820 0.029 0.000 1.940 11 A HA -0.202 4.167 4.320 0.081 0.000 0.219 11 A C 2.544 180.187 177.584 0.099 0.000 1.176 11 A CA 1.968 54.049 52.037 0.073 0.000 0.631 11 A CB -0.836 18.178 19.000 0.025 0.000 0.814 11 A HN 0.465 nan 8.150 nan 0.000 0.446 12 A N -0.435 122.412 122.820 0.045 0.000 1.902 12 A HA -0.150 4.219 4.320 0.081 0.000 0.217 12 A C 2.190 179.803 177.584 0.048 0.000 1.181 12 A CA 1.921 53.984 52.037 0.044 0.000 0.623 12 A CB -0.376 18.640 19.000 0.027 0.000 0.818 12 A HN 0.434 nan 8.150 nan 0.000 0.443 13 R N -1.521 118.987 120.500 0.014 0.000 2.075 13 R HA 0.006 4.395 4.340 0.081 0.000 0.232 13 R C 1.794 178.103 176.300 0.015 0.000 1.126 13 R CA 1.357 57.480 56.100 0.037 0.000 0.963 13 R CB -0.912 29.481 30.300 0.156 0.000 0.858 13 R HN 0.588 nan 8.270 nan 0.000 0.435 14 F N 1.026 120.840 119.950 -0.226 0.000 2.095 14 F HA -0.240 4.334 4.527 0.079 0.000 0.298 14 F C 1.910 177.589 175.800 -0.202 0.000 1.104 14 F CA 1.933 59.632 58.000 -0.502 0.000 1.232 14 F CB -0.573 38.187 39.000 -0.401 0.000 0.987 14 F HN -0.028 nan 8.300 nan 0.000 0.475 15 T N -0.661 113.875 114.554 -0.031 0.000 2.759 15 T HA -0.198 4.201 4.350 0.081 0.000 0.269 15 T C 1.856 176.468 174.700 -0.147 0.000 1.042 15 T CA 1.978 64.034 62.100 -0.073 0.000 1.140 15 T CB -0.670 68.213 68.868 0.024 0.000 0.864 15 T HN 0.319 nan 8.240 nan 0.000 0.455 16 T N 1.499 115.976 114.554 -0.130 0.000 2.788 16 T HA -0.031 4.368 4.350 0.081 0.000 0.268 16 T C 1.471 176.022 174.700 -0.248 0.000 1.044 16 T CA 1.021 63.031 62.100 -0.150 0.000 1.139 16 T CB -0.373 68.447 68.868 -0.079 0.000 0.867 16 T HN 0.302 nan 8.240 nan 0.000 0.454 17 F N 1.140 120.942 119.950 -0.246 0.000 2.270 17 F HA 0.170 4.743 4.527 0.078 0.000 0.295 17 F C 1.407 176.880 175.800 -0.544 0.000 1.087 17 F CA -0.097 57.637 58.000 -0.443 0.000 1.365 17 F CB -0.328 38.432 39.000 -0.399 0.000 1.056 17 F HN 0.028 nan 8.300 nan 0.000 0.506 18 D N 0.474 120.623 120.400 -0.418 0.000 2.688 18 D HA 0.004 4.693 4.640 0.081 0.000 0.228 18 D C 1.449 177.600 176.300 -0.248 0.000 1.116 18 D CA 0.173 53.922 54.000 -0.419 0.000 1.023 18 D CB 0.001 40.436 40.800 -0.608 0.000 1.100 18 D HN 0.096 nan 8.370 nan 0.000 0.487 19 Q N 0.840 120.506 119.800 -0.223 0.000 2.181 19 Q HA -0.155 4.234 4.340 0.081 0.000 0.205 19 Q C 0.948 176.888 176.000 -0.100 0.000 0.980 19 Q CA 1.354 57.071 55.803 -0.144 0.000 0.862 19 Q CB 0.034 28.686 28.738 -0.143 0.000 0.905 19 Q HN 0.641 nan 8.270 nan 0.000 0.429 20 D N -1.756 118.574 120.400 -0.117 0.000 2.339 20 D HA 0.078 4.766 4.640 0.081 0.000 0.217 20 D C 1.046 177.298 176.300 -0.080 0.000 1.050 20 D CA 0.760 54.708 54.000 -0.086 0.000 0.856 20 D CB -0.090 40.657 40.800 -0.087 0.000 0.922 20 D HN 0.239 nan 8.370 nan 0.000 0.518 21 G N 1.679 110.424 108.800 -0.091 0.000 2.155 21 G HA2 -0.378 3.631 3.960 0.081 0.000 0.257 21 G HA3 -0.378 3.631 3.960 0.081 0.000 0.257 21 G C 0.746 175.626 174.900 -0.033 0.000 0.983 21 G CA 0.516 45.587 45.100 -0.048 0.000 0.676 21 G HN 0.596 nan 8.290 nan 0.000 0.528 22 N N 0.324 118.969 118.700 -0.091 0.000 2.322 22 N HA 0.379 5.168 4.740 0.081 0.000 0.194 22 N C 1.627 177.114 175.510 -0.038 0.000 1.126 22 N CA 0.776 53.773 53.050 -0.087 0.000 0.845 22 N CB -0.144 38.248 38.487 -0.158 0.000 0.976 22 N HN 1.608 nan 8.380 nan 0.000 0.475 23 G N -0.130 108.708 108.800 0.063 0.000 2.175 23 G HA2 -0.242 3.767 3.960 0.081 0.000 0.244 23 G HA3 -0.242 3.767 3.960 0.081 0.000 0.244 23 G C -0.210 174.949 174.900 0.432 0.000 0.982 23 G CA 0.431 45.688 45.100 0.262 0.000 0.641 23 G HN 0.910 nan 8.290 nan 0.000 0.527 24 H N -1.360 117.875 119.070 0.275 0.000 2.961 24 H HA 0.685 5.289 4.556 0.080 0.000 0.371 24 H C -0.920 174.480 175.328 0.121 0.000 1.190 24 H CA -1.355 54.869 56.048 0.292 0.000 1.138 24 H CB 1.401 31.280 29.762 0.195 0.000 1.816 24 H HN 0.133 nan 8.280 nan 0.000 0.551 25 I N 2.635 123.362 120.570 0.261 0.000 2.331 25 I HA 0.161 4.379 4.170 0.081 0.000 0.292 25 I C -0.318 175.967 176.117 0.281 0.000 0.998 25 I CA -0.109 61.280 61.300 0.148 0.000 1.267 25 I CB 0.981 39.080 38.000 0.165 0.000 1.386 25 I HN 0.459 nan 8.210 nan 0.000 0.476 26 D N 4.336 124.744 120.400 0.013 0.000 2.450 26 D HA 0.266 4.955 4.640 0.081 0.000 0.238 26 D C 0.816 176.624 176.300 -0.820 0.000 1.020 26 D CA -0.685 53.112 54.000 -0.339 0.000 1.010 26 D CB 1.833 42.541 40.800 -0.152 0.000 1.342 26 D HN 0.369 nan 8.370 nan 0.000 0.530 27 R N 0.354 119.991 120.500 -1.440 0.000 2.105 27 R HA -0.155 4.234 4.340 0.081 0.000 0.239 27 R C 1.768 177.840 176.300 -0.380 0.000 1.135 27 R CA 1.984 57.339 56.100 -1.241 0.000 0.967 27 R CB -0.051 29.606 30.300 -1.072 0.000 0.861 27 R HN 0.452 nan 8.270 nan 0.000 0.442 28 S N 0.069 115.607 115.700 -0.270 0.000 2.423 28 S HA -0.122 4.397 4.470 0.081 0.000 0.231 28 S C 1.364 175.927 174.600 -0.061 0.000 1.014 28 S CA 1.216 59.352 58.200 -0.106 0.000 0.965 28 S CB -0.114 63.036 63.200 -0.082 0.000 0.785 28 S HN 0.322 nan 8.310 nan 0.000 0.495 29 D N 1.030 121.373 120.400 -0.096 0.000 2.117 29 D HA -0.028 4.661 4.640 0.081 0.000 0.197 29 D C 1.479 177.687 176.300 -0.154 0.000 0.987 29 D CA 1.120 55.035 54.000 -0.141 0.000 0.829 29 D CB -0.307 40.358 40.800 -0.224 0.000 0.961 29 D HN 0.485 nan 8.370 nan 0.000 0.460 30 F N 1.357 121.244 119.950 -0.106 0.000 2.128 30 F HA -0.101 4.478 4.527 0.085 0.000 0.295 30 F C 2.813 178.604 175.800 -0.015 0.000 1.100 30 F CA 0.681 58.630 58.000 -0.085 0.000 1.260 30 F CB -0.354 38.598 39.000 -0.079 0.000 1.009 30 F HN -0.162 nan 8.300 nan 0.000 0.476 31 S N 0.030 115.857 115.700 0.212 0.000 2.370 31 S HA -0.165 4.353 4.470 0.081 0.000 0.226 31 S C 2.414 177.159 174.600 0.242 0.000 1.033 31 S CA 1.267 59.638 58.200 0.285 0.000 1.011 31 S CB -1.137 62.200 63.200 0.228 0.000 0.852 31 S HN 0.518 nan 8.310 nan 0.000 0.457 32 G N 1.189 110.067 108.800 0.130 0.000 2.408 32 G HA2 0.003 4.012 3.960 0.081 0.000 0.217 32 G HA3 0.003 4.012 3.960 0.081 0.000 0.217 32 G C 1.537 176.505 174.900 0.113 0.000 1.150 32 G CA 0.829 45.990 45.100 0.102 0.000 0.776 32 G HN 0.575 nan 8.290 nan 0.000 0.542 33 A N 1.287 124.170 122.820 0.106 0.000 1.877 33 A HA 0.274 4.643 4.320 0.081 0.000 0.216 33 A C 2.831 180.605 177.584 0.317 0.000 1.186 33 A CA 2.244 54.411 52.037 0.217 0.000 0.620 33 A CB -0.856 18.179 19.000 0.058 0.000 0.822 33 A HN 0.753 nan 8.150 nan 0.000 0.443 34 A N -0.166 122.769 122.820 0.192 0.000 1.902 34 A HA -0.196 4.173 4.320 0.081 0.000 0.217 34 A C 2.146 179.677 177.584 -0.090 0.000 1.181 34 A CA 2.099 54.153 52.037 0.028 0.000 0.623 34 A CB -0.503 18.297 19.000 -0.333 0.000 0.818 34 A HN 0.572 nan 8.150 nan 0.000 0.443 35 K N -0.344 120.058 120.400 0.003 0.000 2.063 35 K HA -0.119 4.250 4.320 0.081 0.000 0.208 35 K C 2.108 178.760 176.600 0.087 0.000 1.048 35 K CA 1.359 57.713 56.287 0.111 0.000 0.928 35 K CB -0.331 32.293 32.500 0.206 0.000 0.713 35 K HN 0.370 nan 8.250 nan 0.000 0.442 36 A N 1.162 124.040 122.820 0.097 0.000 1.930 36 A HA -0.136 4.232 4.320 0.081 0.000 0.217 36 A C 2.113 179.720 177.584 0.038 0.000 1.175 36 A CA 1.411 53.487 52.037 0.064 0.000 0.627 36 A CB -0.444 18.598 19.000 0.070 0.000 0.815 36 A HN 0.482 nan 8.150 nan 0.000 0.443 37 M N -0.497 119.149 119.600 0.077 0.000 2.132 37 M HA -0.055 4.474 4.480 0.081 0.000 0.263 37 M C 1.891 178.278 176.300 0.144 0.000 1.065 37 M CA 1.439 56.777 55.300 0.063 0.000 1.122 37 M CB -0.280 32.370 32.600 0.083 0.000 1.365 37 M HN 0.424 nan 8.290 nan 0.000 0.411 38 L N 0.083 121.358 121.223 0.087 0.000 2.042 38 L HA -0.185 4.204 4.340 0.081 0.000 0.210 38 L C 2.740 179.667 176.870 0.094 0.000 1.076 38 L CA 1.307 56.201 54.840 0.090 0.000 0.749 38 L CB -1.023 41.067 42.059 0.051 0.000 0.893 38 L HN 0.376 nan 8.230 nan 0.000 0.432 39 A N -0.019 122.836 122.820 0.060 0.000 1.902 39 A HA -0.252 4.116 4.320 0.081 0.000 0.217 39 A C 2.194 179.761 177.584 -0.027 0.000 1.181 39 A CA 1.842 53.894 52.037 0.025 0.000 0.623 39 A CB -0.460 18.551 19.000 0.018 0.000 0.818 39 A HN 0.413 nan 8.150 nan 0.000 0.443 40 E N -0.578 119.581 120.200 -0.069 0.000 2.085 40 E HA -0.158 4.240 4.350 0.081 0.000 0.194 40 E C 1.134 177.490 176.600 -0.407 0.000 0.994 40 E CA 1.545 57.791 56.400 -0.257 0.000 0.801 40 E CB -0.421 29.072 29.700 -0.345 0.000 0.743 40 E HN 0.589 nan 8.360 nan 0.000 0.453 41 F N -0.684 119.228 119.950 -0.062 0.000 2.727 41 F HA 0.334 4.911 4.527 0.082 0.000 0.302 41 F C 1.522 177.301 175.800 -0.036 0.000 1.097 41 F CA 0.497 58.464 58.000 -0.054 0.000 1.330 41 F CB 0.608 39.568 39.000 -0.066 0.000 1.084 41 F HN 0.188 nan 8.300 nan 0.000 0.578 42 G N 1.256 110.106 108.800 0.082 0.000 2.249 42 G HA2 -0.256 3.753 3.960 0.081 0.000 0.273 42 G HA3 -0.256 3.753 3.960 0.081 0.000 0.273 42 G C -0.163 174.781 174.900 0.073 0.000 1.036 42 G CA 0.181 45.315 45.100 0.057 0.000 0.824 42 G HN 0.158 nan 8.290 nan 0.000 0.504 43 V N 0.612 120.582 119.914 0.094 0.000 2.407 43 V HA 0.714 4.883 4.120 0.081 0.000 0.278 43 V C 0.971 177.108 176.094 0.071 0.000 1.037 43 V CA -0.401 61.942 62.300 0.071 0.000 0.900 43 V CB 1.347 33.204 31.823 0.057 0.000 0.983 43 V HN 1.048 nan 8.190 nan 0.000 0.459 44 A N 4.110 126.969 122.820 0.064 0.000 2.462 44 A HA 0.580 4.949 4.320 0.081 0.000 0.243 44 A C 1.561 179.210 177.584 0.108 0.000 1.076 44 A CA 0.377 52.459 52.037 0.076 0.000 0.773 44 A CB 0.479 19.513 19.000 0.057 0.000 1.010 44 A HN 1.312 nan 8.150 nan 0.000 0.493 45 A N 2.269 125.176 122.820 0.145 0.000 1.940 45 A HA -0.166 4.202 4.320 0.081 0.000 0.219 45 A C 2.066 179.750 177.584 0.167 0.000 1.176 45 A CA 1.752 53.930 52.037 0.234 0.000 0.631 45 A CB -0.337 18.808 19.000 0.241 0.000 0.814 45 A HN 0.854 nan 8.150 nan 0.000 0.446 46 R N 0.471 121.028 120.500 0.095 0.000 2.299 46 R HA 0.045 4.434 4.340 0.081 0.000 0.197 46 R C 0.969 177.306 176.300 0.060 0.000 0.971 46 R CA 0.496 56.635 56.100 0.064 0.000 1.030 46 R CB -0.158 30.165 30.300 0.039 0.000 0.932 46 R HN 0.674 nan 8.270 nan 0.000 0.477 47 S N 0.234 115.973 115.700 0.066 0.000 2.608 47 S HA 0.005 4.524 4.470 0.081 0.000 0.261 47 S C 0.700 175.332 174.600 0.053 0.000 1.314 47 S CA -0.737 57.493 58.200 0.050 0.000 0.992 47 S CB 1.022 64.248 63.200 0.044 0.000 0.935 47 S HN 0.002 nan 8.310 nan 0.000 0.564 48 D N 1.009 121.432 120.400 0.038 0.000 2.104 48 D HA -0.116 4.573 4.640 0.081 0.000 0.194 48 D C 2.100 178.424 176.300 0.040 0.000 0.994 48 D CA 1.464 55.486 54.000 0.037 0.000 0.830 48 D CB -0.209 40.605 40.800 0.025 0.000 0.959 48 D HN 0.580 nan 8.370 nan 0.000 0.452 49 R N 0.248 120.763 120.500 0.024 0.000 2.115 49 R HA -0.026 4.363 4.340 0.081 0.000 0.230 49 R C 2.421 178.735 176.300 0.024 0.000 1.111 49 R CA 1.024 57.127 56.100 0.005 0.000 0.976 49 R CB -0.374 29.909 30.300 -0.029 0.000 0.870 49 R HN 0.154 nan 8.270 nan 0.000 0.445 50 G N 0.630 109.466 108.800 0.060 0.000 2.404 50 G HA2 -0.245 3.764 3.960 0.081 0.000 0.215 50 G HA3 -0.245 3.764 3.960 0.081 0.000 0.215 50 G C 1.296 176.320 174.900 0.208 0.000 1.174 50 G CA 0.220 45.390 45.100 0.116 0.000 0.780 50 G HN 0.178 nan 8.290 nan 0.000 0.537 51 Q N 0.547 120.453 119.800 0.177 0.000 2.124 51 Q HA -0.019 4.370 4.340 0.081 0.000 0.202 51 Q C 2.924 179.024 176.000 0.166 0.000 0.977 51 Q CA 1.413 57.329 55.803 0.187 0.000 0.850 51 Q CB -0.646 28.158 28.738 0.111 0.000 0.901 51 Q HN 0.462 nan 8.270 nan 0.000 0.429 52 A N 0.502 123.387 122.820 0.108 0.000 1.930 52 A HA -0.125 4.244 4.320 0.081 0.000 0.217 52 A C 2.134 179.776 177.584 0.097 0.000 1.175 52 A CA 0.989 53.080 52.037 0.090 0.000 0.627 52 A CB -0.499 18.537 19.000 0.061 0.000 0.815 52 A HN 0.306 nan 8.150 nan 0.000 0.443 53 L N -1.722 119.540 121.223 0.064 0.000 2.027 53 L HA -0.086 4.303 4.340 0.081 0.000 0.206 53 L C 2.297 179.242 176.870 0.125 0.000 1.074 53 L CA 1.816 56.677 54.840 0.034 0.000 0.745 53 L CB -0.695 41.315 42.059 -0.081 0.000 0.898 53 L HN 0.452 nan 8.230 nan 0.000 0.433 54 Y N -0.161 120.233 120.300 0.157 0.000 2.181 54 Y HA -0.129 4.469 4.550 0.080 0.000 0.288 54 Y C 2.495 178.475 175.900 0.134 0.000 1.146 54 Y CA 1.564 59.754 58.100 0.150 0.000 1.164 54 Y CB -1.215 37.306 38.460 0.101 0.000 0.982 54 Y HN 0.250 nan 8.280 nan 0.000 0.515 55 G N -0.726 108.233 108.800 0.265 0.000 2.440 55 G HA2 -0.233 3.776 3.960 0.081 0.000 0.218 55 G HA3 -0.233 3.776 3.960 0.081 0.000 0.218 55 G C 2.051 177.045 174.900 0.157 0.000 1.154 55 G CA 0.973 46.176 45.100 0.172 0.000 0.767 55 G HN 0.530 nan 8.290 nan 0.000 0.552 56 G N 0.907 109.822 108.800 0.191 0.000 2.408 56 G HA2 0.097 4.106 3.960 0.081 0.000 0.217 56 G HA3 0.097 4.106 3.960 0.081 0.000 0.217 56 G C 2.025 177.074 174.900 0.249 0.000 1.150 56 G CA 1.436 46.667 45.100 0.218 0.000 0.776 56 G HN 0.638 nan 8.290 nan 0.000 0.542 57 A N 0.510 123.523 122.820 0.321 0.000 1.898 57 A HA -0.016 4.353 4.320 0.081 0.000 0.216 57 A C 2.183 179.791 177.584 0.040 0.000 1.181 57 A CA 1.947 54.057 52.037 0.122 0.000 0.620 57 A CB -0.364 18.762 19.000 0.210 0.000 0.819 57 A HN 0.337 nan 8.150 nan 0.000 0.442 58 E N 0.429 120.698 120.200 0.114 0.000 2.077 58 E HA -0.146 4.253 4.350 0.081 0.000 0.193 58 E C 2.176 178.800 176.600 0.040 0.000 0.989 58 E CA 1.258 57.719 56.400 0.101 0.000 0.800 58 E CB -0.297 29.479 29.700 0.127 0.000 0.746 58 E HN 0.468 nan 8.360 nan 0.000 0.452 59 A N 1.157 123.982 122.820 0.008 0.000 1.933 59 A HA -0.154 4.215 4.320 0.081 0.000 0.218 59 A C 2.188 179.684 177.584 -0.147 0.000 1.175 59 A CA 1.253 53.260 52.037 -0.050 0.000 0.628 59 A CB -0.548 18.438 19.000 -0.023 0.000 0.814 59 A HN 0.331 nan 8.150 nan 0.000 0.444 60 L N -0.531 120.579 121.223 -0.188 0.000 2.056 60 L HA -0.110 4.279 4.340 0.081 0.000 0.207 60 L C 2.253 178.815 176.870 -0.513 0.000 1.078 60 L CA 2.050 56.709 54.840 -0.302 0.000 0.749 60 L CB -0.918 40.990 42.059 -0.251 0.000 0.901 60 L HN 0.714 nan 8.230 nan 0.000 0.433 61 W N 0.327 121.022 121.300 -1.008 0.000 2.318 61 W HA -0.286 4.436 4.660 0.103 0.000 0.313 61 W C 1.998 178.226 176.519 -0.484 0.000 1.221 61 W CA 1.685 58.360 57.345 -1.117 0.000 1.266 61 W CB -0.254 28.669 29.460 -0.895 0.000 1.150 61 W HN 0.299 nan 8.180 nan 0.000 0.496 62 Q N 0.277 119.704 119.800 -0.622 0.000 2.124 62 Q HA -0.109 4.280 4.340 0.081 0.000 0.202 62 Q C 2.497 178.226 176.000 -0.451 0.000 0.977 62 Q CA 1.910 57.352 55.803 -0.601 0.000 0.850 62 Q CB -1.347 27.232 28.738 -0.265 0.000 0.901 62 Q HN 0.517 nan 8.270 nan 0.000 0.429 63 G N 0.895 109.510 108.800 -0.309 0.000 2.418 63 G HA2 -0.215 3.794 3.960 0.081 0.000 0.217 63 G HA3 -0.215 3.794 3.960 0.081 0.000 0.217 63 G C 1.480 176.334 174.900 -0.076 0.000 1.158 63 G CA 0.666 45.685 45.100 -0.134 0.000 0.771 63 G HN 0.308 nan 8.290 nan 0.000 0.545 64 L N 1.247 122.370 121.223 -0.167 0.000 2.072 64 L HA 0.277 4.666 4.340 0.081 0.000 0.205 64 L C 3.083 179.721 176.870 -0.387 0.000 1.079 64 L CA 1.967 56.679 54.840 -0.212 0.000 0.752 64 L CB -0.746 41.127 42.059 -0.311 0.000 0.906 64 L HN 0.224 nan 8.230 nan 0.000 0.436 65 A N -0.468 121.922 122.820 -0.718 0.000 1.940 65 A HA -0.132 4.237 4.320 0.081 0.000 0.219 65 A C 2.334 179.681 177.584 -0.395 0.000 1.176 65 A CA 1.642 53.238 52.037 -0.735 0.000 0.631 65 A CB -1.614 16.606 19.000 -1.300 0.000 0.814 65 A HN 0.529 nan 8.150 nan 0.000 0.446 66 G N -0.273 108.326 108.800 -0.337 0.000 2.442 66 G HA2 -0.169 3.840 3.960 0.081 0.000 0.219 66 G HA3 -0.169 3.840 3.960 0.081 0.000 0.219 66 G C 1.485 176.298 174.900 -0.146 0.000 1.141 66 G CA 1.205 46.186 45.100 -0.199 0.000 0.763 66 G HN 0.501 nan 8.290 nan 0.000 0.554 67 I N 0.416 120.895 120.570 -0.153 0.000 2.400 67 I HA 0.090 4.309 4.170 0.081 0.000 0.248 67 I C 2.856 178.894 176.117 -0.132 0.000 1.109 67 I CA 1.132 62.350 61.300 -0.136 0.000 1.425 67 I CB 0.161 38.057 38.000 -0.172 0.000 1.094 67 I HN 0.236 nan 8.210 nan 0.000 0.425 68 A N -1.176 121.563 122.820 -0.136 0.000 2.192 68 A HA 0.043 4.412 4.320 0.081 0.000 0.208 68 A C 0.841 178.404 177.584 -0.035 0.000 1.220 68 A CA 0.021 52.014 52.037 -0.074 0.000 0.900 68 A CB 0.050 19.043 19.000 -0.012 0.000 0.937 68 A HN 0.246 nan 8.150 nan 0.000 0.487 69 D N 0.432 120.787 120.400 -0.075 0.000 2.517 69 D HA 0.176 4.865 4.640 0.081 0.000 0.220 69 D C 1.047 177.328 176.300 -0.032 0.000 1.158 69 D CA -0.172 53.807 54.000 -0.036 0.000 0.992 69 D CB 0.223 40.980 40.800 -0.072 0.000 1.058 69 D HN 0.005 nan 8.370 nan 0.000 0.516 70 R N 1.467 121.959 120.500 -0.015 0.000 2.240 70 R HA -0.007 4.382 4.340 0.081 0.000 0.203 70 R C 0.654 176.948 176.300 -0.010 0.000 1.011 70 R CA 0.555 56.643 56.100 -0.019 0.000 1.007 70 R CB 0.002 30.291 30.300 -0.019 0.000 0.911 70 R HN 0.502 nan 8.270 nan 0.000 0.468 71 D N -1.517 118.884 120.400 0.002 0.000 2.369 71 D HA 0.074 4.763 4.640 0.081 0.000 0.211 71 D C 1.047 177.351 176.300 0.007 0.000 1.077 71 D CA 0.540 54.543 54.000 0.004 0.000 0.842 71 D CB 0.074 40.879 40.800 0.009 0.000 0.947 71 D HN 0.154 nan 8.370 nan 0.000 0.509 72 G N 2.022 110.826 108.800 0.007 0.000 2.168 72 G HA2 -0.339 3.670 3.960 0.081 0.000 0.263 72 G HA3 -0.339 3.670 3.960 0.081 0.000 0.263 72 G C 0.598 175.518 174.900 0.033 0.000 0.977 72 G CA 0.609 45.715 45.100 0.010 0.000 0.659 72 G HN 0.557 nan 8.290 nan 0.000 0.533 73 D N -0.084 120.342 120.400 0.043 0.000 2.340 73 D HA 0.106 4.795 4.640 0.081 0.000 0.220 73 D C 1.152 177.510 176.300 0.095 0.000 1.039 73 D CA 0.663 54.693 54.000 0.050 0.000 0.866 73 D CB -0.399 40.416 40.800 0.025 0.000 0.913 73 D HN 0.654 nan 8.370 nan 0.000 0.523 74 Q N -0.880 119.013 119.800 0.155 0.000 2.494 74 Q HA -0.208 4.181 4.340 0.081 0.000 0.266 74 Q C -0.646 175.579 176.000 0.375 0.000 1.053 74 Q CA 0.734 56.736 55.803 0.331 0.000 1.029 74 Q CB -1.347 27.574 28.738 0.305 0.000 1.423 74 Q HN 0.436 nan 8.270 nan 0.000 0.516 75 R N 0.192 120.851 120.500 0.265 0.000 2.575 75 R HA 0.617 5.005 4.340 0.081 0.000 0.293 75 R C -0.662 175.803 176.300 0.275 0.000 0.983 75 R CA -0.792 55.456 56.100 0.248 0.000 0.887 75 R CB 1.445 31.723 30.300 -0.037 0.000 1.184 75 R HN 0.056 nan 8.270 nan 0.000 0.445 76 I N 2.870 123.666 120.570 0.376 0.000 2.328 76 I HA 0.155 4.374 4.170 0.081 0.000 0.287 76 I C 0.811 177.170 176.117 0.403 0.000 1.012 76 I CA -0.506 60.993 61.300 0.332 0.000 1.195 76 I CB 1.622 39.829 38.000 0.345 0.000 1.350 76 I HN 0.650 nan 8.210 nan 0.000 0.464 77 T N 1.875 116.606 114.554 0.295 0.000 2.828 77 T HA 0.207 4.606 4.350 0.081 0.000 0.290 77 T C 1.250 176.078 174.700 0.213 0.000 1.019 77 T CA -0.461 61.798 62.100 0.266 0.000 1.031 77 T CB 1.438 70.384 68.868 0.129 0.000 1.001 77 T HN 0.610 nan 8.240 nan 0.000 0.531 78 R N 0.307 120.757 120.500 -0.084 0.000 2.113 78 R HA -0.204 4.185 4.340 0.081 0.000 0.244 78 R C 2.341 178.541 176.300 -0.168 0.000 1.142 78 R CA 2.171 57.924 56.100 -0.578 0.000 0.953 78 R CB -0.437 29.517 30.300 -0.576 0.000 0.860 78 R HN 0.871 nan 8.270 nan 0.000 0.438 79 E N 0.494 120.660 120.200 -0.057 0.000 2.058 79 E HA -0.198 4.201 4.350 0.081 0.000 0.194 79 E C 1.662 178.282 176.600 0.033 0.000 0.997 79 E CA 1.836 58.230 56.400 -0.011 0.000 0.801 79 E CB 0.006 29.704 29.700 -0.003 0.000 0.746 79 E HN 0.399 nan 8.360 nan 0.000 0.450 80 E N -0.993 119.252 120.200 0.076 0.000 2.118 80 E HA -0.191 4.207 4.350 0.081 0.000 0.195 80 E C 1.847 178.518 176.600 0.119 0.000 0.992 80 E CA 1.061 57.515 56.400 0.090 0.000 0.804 80 E CB -0.253 29.518 29.700 0.118 0.000 0.741 80 E HN 0.292 nan 8.360 nan 0.000 0.458 81 F N 0.653 120.638 119.950 0.057 0.000 2.128 81 F HA -0.181 4.394 4.527 0.080 0.000 0.295 81 F C 2.093 177.912 175.800 0.031 0.000 1.100 81 F CA 0.987 59.045 58.000 0.098 0.000 1.260 81 F CB -0.169 39.014 39.000 0.306 0.000 1.009 81 F HN -0.200 nan 8.300 nan 0.000 0.476 82 V N 0.085 120.058 119.914 0.099 0.000 2.270 82 V HA -0.297 3.871 4.120 0.081 0.000 0.245 82 V C 2.566 178.626 176.094 -0.058 0.000 1.043 82 V CA 2.432 64.730 62.300 -0.004 0.000 1.014 82 V CB -1.346 30.478 31.823 0.002 0.000 0.645 82 V HN 0.592 nan 8.190 nan 0.000 0.447 83 T N -2.417 112.118 114.554 -0.032 0.000 3.023 83 T HA 0.088 4.487 4.350 0.081 0.000 0.266 83 T C 1.551 176.219 174.700 -0.054 0.000 1.093 83 T CA 1.334 63.416 62.100 -0.031 0.000 1.129 83 T CB 0.115 68.974 68.868 -0.015 0.000 0.899 83 T HN 0.497 nan 8.240 nan 0.000 0.491 84 G N 0.534 109.284 108.800 -0.083 0.000 2.834 84 G HA2 0.484 4.493 3.960 0.081 0.000 0.204 84 G HA3 0.484 4.493 3.960 0.081 0.000 0.204 84 G C 1.772 176.567 174.900 -0.175 0.000 1.176 84 G CA 0.323 45.363 45.100 -0.100 0.000 0.818 84 G HN 0.517 nan 8.290 nan 0.000 0.638 85 A N 0.526 123.179 122.820 -0.278 0.000 1.930 85 A HA 0.138 4.507 4.320 0.081 0.000 0.217 85 A C 2.541 179.838 177.584 -0.478 0.000 1.175 85 A CA 1.894 53.678 52.037 -0.423 0.000 0.627 85 A CB -0.707 17.937 19.000 -0.594 0.000 0.815 85 A HN 0.296 nan 8.150 nan 0.000 0.443 86 V N 0.549 120.150 119.914 -0.521 0.000 2.252 86 V HA -0.340 3.829 4.120 0.081 0.000 0.249 86 V C 2.579 178.573 176.094 -0.167 0.000 1.056 86 V CA 2.595 64.685 62.300 -0.349 0.000 1.022 86 V CB -0.744 30.936 31.823 -0.239 0.000 0.641 86 V HN 0.759 nan 8.190 nan 0.000 0.445 87 K N -0.025 120.305 120.400 -0.117 0.000 2.026 87 K HA -0.196 4.173 4.320 0.081 0.000 0.208 87 K C 2.399 178.955 176.600 -0.074 0.000 1.048 87 K CA 1.559 57.808 56.287 -0.063 0.000 0.929 87 K CB -0.202 32.271 32.500 -0.046 0.000 0.713 87 K HN 0.325 nan 8.250 nan 0.000 0.439 88 R N 0.522 120.957 120.500 -0.108 0.000 2.091 88 R HA -0.119 4.270 4.340 0.081 0.000 0.238 88 R C 2.477 178.716 176.300 -0.101 0.000 1.136 88 R CA 1.568 57.609 56.100 -0.099 0.000 0.959 88 R CB -0.501 29.727 30.300 -0.119 0.000 0.856 88 R HN 0.290 nan 8.270 nan 0.000 0.437 89 L N 0.137 121.264 121.223 -0.161 0.000 2.046 89 L HA -0.160 4.229 4.340 0.081 0.000 0.208 89 L C 2.864 179.723 176.870 -0.018 0.000 1.077 89 L CA 1.290 56.047 54.840 -0.138 0.000 0.747 89 L CB -0.452 41.481 42.059 -0.210 0.000 0.896 89 L HN 0.195 nan 8.230 nan 0.000 0.432 90 R N 0.176 120.662 120.500 -0.022 0.000 2.096 90 R HA -0.179 4.210 4.340 0.081 0.000 0.235 90 R C 1.715 178.029 176.300 0.023 0.000 1.127 90 R CA 1.863 57.972 56.100 0.015 0.000 0.968 90 R CB -0.094 30.215 30.300 0.014 0.000 0.861 90 R HN 0.316 nan 8.270 nan 0.000 0.440 91 D N 0.682 121.086 120.400 0.006 0.000 2.149 91 D HA -0.110 4.579 4.640 0.081 0.000 0.201 91 D C 0.364 176.683 176.300 0.031 0.000 0.972 91 D CA 1.411 55.419 54.000 0.012 0.000 0.835 91 D CB 0.143 40.942 40.800 -0.003 0.000 0.966 91 D HN 0.424 nan 8.370 nan 0.000 0.476 92 K N -0.015 120.410 120.400 0.042 0.000 3.022 92 K HA 0.278 4.647 4.320 0.081 0.000 0.178 92 K C -2.340 174.342 176.600 0.136 0.000 1.089 92 K CA -0.996 55.336 56.287 0.074 0.000 0.916 92 K CB 1.768 34.305 32.500 0.062 0.000 1.159 92 K HN -0.123 nan 8.250 nan 0.000 0.592 93 P HA -0.141 nan 4.420 nan 0.000 0.216 93 P C 0.210 177.680 177.300 0.284 0.000 1.153 93 P CA 1.113 64.356 63.100 0.239 0.000 0.844 93 P CB 0.285 32.099 31.700 0.190 0.000 0.787 94 D N -0.462 120.056 120.400 0.197 0.000 2.117 94 D HA -0.092 4.597 4.640 0.081 0.000 0.198 94 D C 2.276 178.672 176.300 0.159 0.000 0.982 94 D CA 0.888 54.990 54.000 0.170 0.000 0.828 94 D CB -0.475 40.394 40.800 0.116 0.000 0.967 94 D HN 0.090 nan 8.370 nan 0.000 0.464 95 R N -0.582 120.010 120.500 0.152 0.000 2.081 95 R HA -0.112 4.277 4.340 0.081 0.000 0.235 95 R C 2.203 178.611 176.300 0.179 0.000 1.131 95 R CA 0.690 56.868 56.100 0.130 0.000 0.960 95 R CB -0.470 29.894 30.300 0.107 0.000 0.856 95 R HN 0.222 nan 8.270 nan 0.000 0.436 96 F N 1.357 121.371 119.950 0.107 0.000 2.102 96 F HA -0.136 4.391 4.527 0.000 0.000 0.298 96 F C 2.242 178.172 175.800 0.218 0.000 1.105 96 F CA 1.271 59.358 58.000 0.144 0.000 1.239 96 F CB -0.478 38.628 39.000 0.176 0.000 0.991 96 F HN -0.025 nan 8.300 nan 0.000 0.474 97 A N 0.106 123.071 122.820 0.240 0.000 1.940 97 A HA -0.186 4.183 4.320 0.081 0.000 0.219 97 A C 2.119 179.655 177.584 -0.080 0.000 1.176 97 A CA 1.787 53.907 52.037 0.138 0.000 0.631 97 A CB -0.722 18.471 19.000 0.322 0.000 0.814 97 A HN 0.436 nan 8.150 nan 0.000 0.446 98 E N -0.344 119.844 120.200 -0.020 0.000 2.110 98 E HA -0.154 4.244 4.350 0.081 0.000 0.193 98 E C 1.976 178.508 176.600 -0.113 0.000 0.988 98 E CA 1.014 57.383 56.400 -0.052 0.000 0.804 98 E CB -0.400 29.295 29.700 -0.009 0.000 0.745 98 E HN 0.585 nan 8.360 nan 0.000 0.458 99 M N -0.241 119.263 119.600 -0.160 0.000 2.296 99 M HA -0.029 4.500 4.480 0.081 0.000 0.265 99 M C 2.035 178.172 176.300 -0.272 0.000 1.064 99 M CA 0.911 56.092 55.300 -0.198 0.000 1.109 99 M CB -0.637 31.845 32.600 -0.197 0.000 1.396 99 M HN -0.004 nan 8.290 nan 0.000 0.430 100 A N -0.495 122.083 122.820 -0.404 0.000 2.178 100 A HA -0.036 4.333 4.320 0.081 0.000 0.211 100 A C 2.242 179.679 177.584 -0.246 0.000 1.157 100 A CA 0.433 52.210 52.037 -0.434 0.000 0.780 100 A CB -0.557 17.836 19.000 -1.012 0.000 0.828 100 A HN 0.415 nan 8.150 nan 0.000 0.476 101 R N 0.341 120.730 120.500 -0.184 0.000 2.091 101 R HA -0.118 4.271 4.340 0.081 0.000 0.238 101 R C -0.985 175.297 176.300 -0.030 0.000 1.136 101 R CA 1.945 57.985 56.100 -0.100 0.000 0.959 101 R CB -1.029 29.226 30.300 -0.075 0.000 0.856 101 R HN 0.350 nan 8.270 nan 0.000 0.437 102 P HA -0.159 nan 4.420 nan 0.000 0.215 102 P C 0.906 178.257 177.300 0.086 0.000 1.153 102 P CA 1.064 64.179 63.100 0.025 0.000 0.853 102 P CB -0.178 31.531 31.700 0.015 0.000 0.788 103 F N 0.322 120.240 119.950 -0.054 0.000 2.102 103 F HA -0.169 4.405 4.527 0.078 0.000 0.298 103 F C 1.924 177.708 175.800 -0.027 0.000 1.105 103 F CA 1.551 59.531 58.000 -0.034 0.000 1.239 103 F CB -0.996 37.972 39.000 -0.052 0.000 0.991 103 F HN -0.262 nan 8.300 nan 0.000 0.474 104 L N -0.621 120.539 121.223 -0.104 0.000 2.093 104 L HA -0.246 4.143 4.340 0.081 0.000 0.208 104 L C 2.725 179.504 176.870 -0.151 0.000 1.085 104 L CA 1.589 56.318 54.840 -0.186 0.000 0.755 104 L CB -1.169 40.832 42.059 -0.096 0.000 0.904 104 L HN 0.312 nan 8.230 nan 0.000 0.435 105 H N 0.513 119.492 119.070 -0.151 0.000 2.321 105 H HA -0.159 4.446 4.556 0.082 0.000 0.300 105 H C 2.134 177.371 175.328 -0.151 0.000 1.087 105 H CA 1.663 57.637 56.048 -0.122 0.000 1.319 105 H CB 0.375 30.088 29.762 -0.082 0.000 1.379 105 H HN 0.330 nan 8.280 nan 0.000 0.501 106 A N 0.961 123.728 122.820 -0.088 0.000 1.933 106 A HA -0.053 4.316 4.320 0.081 0.000 0.218 106 A C 2.673 180.088 177.584 -0.281 0.000 1.175 106 A CA 1.537 53.483 52.037 -0.151 0.000 0.628 106 A CB -0.865 18.089 19.000 -0.076 0.000 0.814 106 A HN 0.563 nan 8.150 nan 0.000 0.444 107 A N -0.212 122.365 122.820 -0.404 0.000 1.898 107 A HA -0.000 4.369 4.320 0.081 0.000 0.216 107 A C 2.133 179.512 177.584 -0.341 0.000 1.181 107 A CA 1.377 53.169 52.037 -0.408 0.000 0.620 107 A CB -0.579 18.120 19.000 -0.502 0.000 0.819 107 A HN 0.460 nan 8.150 nan 0.000 0.442 108 L N -0.577 120.461 121.223 -0.309 0.000 2.079 108 L HA -0.156 4.233 4.340 0.081 0.000 0.210 108 L C 2.810 179.490 176.870 -0.318 0.000 1.081 108 L CA 1.123 55.789 54.840 -0.291 0.000 0.752 108 L CB -0.735 41.164 42.059 -0.266 0.000 0.896 108 L HN 0.497 nan 8.230 nan 0.000 0.433 109 G N -0.625 107.976 108.800 -0.331 0.000 2.418 109 G HA2 -0.192 3.817 3.960 0.081 0.000 0.217 109 G HA3 -0.192 3.817 3.960 0.081 0.000 0.217 109 G C 1.586 176.327 174.900 -0.265 0.000 1.158 109 G CA 0.863 45.801 45.100 -0.270 0.000 0.771 109 G HN 0.198 nan 8.290 nan 0.000 0.545 110 V N 1.305 121.032 119.914 -0.312 0.000 2.407 110 V HA -0.073 4.096 4.120 0.081 0.000 0.248 110 V C 3.132 178.819 176.094 -0.679 0.000 1.055 110 V CA 1.941 64.018 62.300 -0.372 0.000 1.049 110 V CB -0.539 31.088 31.823 -0.326 0.000 0.662 110 V HN 0.455 nan 8.190 nan 0.000 0.455 111 A N -0.501 121.828 122.820 -0.817 0.000 2.238 111 A HA -0.009 4.360 4.320 0.081 0.000 0.208 111 A C 1.085 178.391 177.584 -0.463 0.000 1.177 111 A CA 0.418 51.794 52.037 -1.102 0.000 0.804 111 A CB -0.325 18.198 19.000 -0.796 0.000 0.823 111 A HN 0.504 nan 8.150 nan 0.000 0.482 112 D N 0.718 120.930 120.400 -0.313 0.000 2.402 112 D HA 0.153 4.842 4.640 0.081 0.000 0.235 112 D C 1.388 177.625 176.300 -0.105 0.000 1.226 112 D CA 0.726 54.627 54.000 -0.165 0.000 0.918 112 D CB 0.689 41.398 40.800 -0.150 0.000 1.043 112 D HN 0.247 nan 8.370 nan 0.000 0.506 113 T N -0.032 114.497 114.554 -0.041 0.000 3.067 113 T HA -0.102 4.297 4.350 0.081 0.000 0.261 113 T C 0.941 175.642 174.700 0.003 0.000 1.110 113 T CA 0.584 62.693 62.100 0.014 0.000 1.113 113 T CB 0.039 68.957 68.868 0.083 0.000 0.917 113 T HN 0.356 nan 8.240 nan 0.000 0.499 114 D N 0.251 120.645 120.400 -0.011 0.000 2.398 114 D HA 0.251 4.939 4.640 0.081 0.000 0.210 114 D C 1.606 177.895 176.300 -0.018 0.000 1.094 114 D CA 0.428 54.422 54.000 -0.010 0.000 0.839 114 D CB -0.539 40.257 40.800 -0.006 0.000 0.963 114 D HN 0.538 nan 8.370 nan 0.000 0.506 115 G N 1.942 110.723 108.800 -0.031 0.000 2.143 115 G HA2 -0.293 3.716 3.960 0.081 0.000 0.249 115 G HA3 -0.293 3.716 3.960 0.081 0.000 0.249 115 G C 0.431 175.311 174.900 -0.033 0.000 0.981 115 G CA 0.466 45.545 45.100 -0.035 0.000 0.665 115 G HN 0.533 nan 8.290 nan 0.000 0.528 116 D N -0.270 120.110 120.400 -0.033 0.000 2.328 116 D HA 0.389 5.077 4.640 0.081 0.000 0.221 116 D C 1.791 178.071 176.300 -0.034 0.000 1.072 116 D CA 0.467 54.450 54.000 -0.027 0.000 0.850 116 D CB -0.547 40.241 40.800 -0.021 0.000 0.922 116 D HN 1.537 nan 8.370 nan 0.000 0.516 117 G N -0.841 107.928 108.800 -0.050 0.000 2.162 117 G HA2 -0.094 3.915 3.960 0.081 0.000 0.260 117 G HA3 -0.094 3.915 3.960 0.081 0.000 0.260 117 G C 0.343 175.204 174.900 -0.066 0.000 0.976 117 G CA 0.215 45.278 45.100 -0.062 0.000 0.655 117 G HN 0.926 nan 8.290 nan 0.000 0.533 118 A N -1.053 121.732 122.820 -0.059 0.000 2.380 118 A HA 0.919 5.288 4.320 0.081 0.000 0.315 118 A C -0.518 177.029 177.584 -0.062 0.000 1.101 118 A CA -0.257 51.748 52.037 -0.053 0.000 0.771 118 A CB 2.419 21.399 19.000 -0.033 0.000 1.287 118 A HN 1.203 nan 8.150 nan 0.000 0.436 119 V N 1.455 121.334 119.914 -0.059 0.000 2.588 119 V HA 0.541 4.710 4.120 0.081 0.000 0.304 119 V C 0.595 176.672 176.094 -0.028 0.000 1.042 119 V CA -0.180 62.084 62.300 -0.060 0.000 0.877 119 V CB 1.920 33.688 31.823 -0.091 0.000 0.996 119 V HN 1.170 nan 8.190 nan 0.000 0.425 120 T N 1.435 115.983 114.554 -0.010 0.000 2.860 120 T HA 0.298 4.696 4.350 0.081 0.000 0.299 120 T C 1.282 175.986 174.700 0.007 0.000 1.045 120 T CA -0.310 61.791 62.100 0.002 0.000 1.071 120 T CB 1.375 70.250 68.868 0.011 0.000 0.985 120 T HN 0.230 nan 8.240 nan 0.000 0.537 121 V N 2.130 122.047 119.914 0.006 0.000 2.324 121 V HA -0.193 3.976 4.120 0.081 0.000 0.250 121 V C 3.083 179.184 176.094 0.012 0.000 1.060 121 V CA 2.458 64.762 62.300 0.008 0.000 1.042 121 V CB -1.659 30.167 31.823 0.004 0.000 0.650 121 V HN 1.098 nan 8.190 nan 0.000 0.450 122 A N -0.342 122.485 122.820 0.012 0.000 1.902 122 A HA -0.253 4.116 4.320 0.081 0.000 0.217 122 A C 1.988 179.590 177.584 0.030 0.000 1.181 122 A CA 2.081 54.124 52.037 0.010 0.000 0.623 122 A CB -0.544 18.458 19.000 0.004 0.000 0.818 122 A HN 0.560 nan 8.150 nan 0.000 0.443 123 D N -0.951 119.489 120.400 0.066 0.000 2.234 123 D HA -0.041 4.648 4.640 0.081 0.000 0.205 123 D C 1.935 178.334 176.300 0.166 0.000 0.962 123 D CA 1.484 55.585 54.000 0.169 0.000 0.855 123 D CB -0.490 40.439 40.800 0.216 0.000 0.951 123 D HN 0.381 nan 8.370 nan 0.000 0.500 124 T N 0.829 115.423 114.554 0.066 0.000 2.746 124 T HA -0.142 4.257 4.350 0.081 0.000 0.267 124 T C 2.049 176.768 174.700 0.033 0.000 1.039 124 T CA 1.488 63.612 62.100 0.040 0.000 1.142 124 T CB -0.224 68.656 68.868 0.020 0.000 0.866 124 T HN 0.184 nan 8.240 nan 0.000 0.444 125 A N 1.777 124.607 122.820 0.017 0.000 1.908 125 A HA -0.158 4.211 4.320 0.081 0.000 0.218 125 A C 2.376 179.940 177.584 -0.032 0.000 1.181 125 A CA 1.589 53.621 52.037 -0.009 0.000 0.627 125 A CB -0.530 18.461 19.000 -0.016 0.000 0.818 125 A HN 0.430 nan 8.150 nan 0.000 0.445 126 R N -0.573 119.912 120.500 -0.025 0.000 2.081 126 R HA -0.098 4.291 4.340 0.081 0.000 0.235 126 R C 2.509 178.748 176.300 -0.102 0.000 1.131 126 R CA 1.243 57.281 56.100 -0.103 0.000 0.960 126 R CB -0.504 29.675 30.300 -0.202 0.000 0.856 126 R HN 0.526 nan 8.270 nan 0.000 0.436 127 A N 1.324 124.158 122.820 0.023 0.000 1.883 127 A HA -0.155 4.214 4.320 0.081 0.000 0.217 127 A C 2.189 179.508 177.584 -0.442 0.000 1.186 127 A CA 1.264 53.198 52.037 -0.172 0.000 0.624 127 A CB -0.636 18.315 19.000 -0.083 0.000 0.822 127 A HN 0.189 nan 8.150 nan 0.000 0.444 128 L N -0.030 121.104 121.223 -0.148 0.000 2.079 128 L HA -0.194 4.194 4.340 0.081 0.000 0.210 128 L C 3.034 179.859 176.870 -0.075 0.000 1.081 128 L CA 1.911 56.729 54.840 -0.038 0.000 0.752 128 L CB -1.069 40.996 42.059 0.010 0.000 0.896 128 L HN 0.700 nan 8.230 nan 0.000 0.433 129 T N -2.657 111.830 114.554 -0.111 0.000 2.821 129 T HA -0.104 4.295 4.350 0.081 0.000 0.267 129 T C 1.949 176.579 174.700 -0.117 0.000 1.046 129 T CA 0.874 62.919 62.100 -0.092 0.000 1.139 129 T CB -0.336 68.477 68.868 -0.092 0.000 0.871 129 T HN 0.302 nan 8.240 nan 0.000 0.454 130 A N 1.070 123.751 122.820 -0.231 0.000 2.024 130 A HA 0.137 4.506 4.320 0.081 0.000 0.220 130 A C 1.556 179.084 177.584 -0.094 0.000 1.164 130 A CA 0.939 52.837 52.037 -0.232 0.000 0.643 130 A CB -0.929 17.861 19.000 -0.350 0.000 0.806 130 A HN 0.560 nan 8.150 nan 0.000 0.451 131 F N -0.621 119.348 119.950 0.032 0.000 2.664 131 F HA 0.400 4.980 4.527 0.088 0.000 0.301 131 F C 1.775 177.562 175.800 -0.020 0.000 1.126 131 F CA -0.236 57.776 58.000 0.019 0.000 1.373 131 F CB -0.603 38.428 39.000 0.052 0.000 1.042 131 F HN 0.337 nan 8.300 nan 0.000 0.535 132 G N -0.220 108.642 108.800 0.104 0.000 2.175 132 G HA2 -0.231 3.778 3.960 0.081 0.000 0.244 132 G HA3 -0.231 3.778 3.960 0.081 0.000 0.244 132 G C -0.012 174.899 174.900 0.018 0.000 0.982 132 G CA -0.014 45.113 45.100 0.044 0.000 0.641 132 G HN 0.131 nan 8.290 nan 0.000 0.527 133 V N 2.356 122.281 119.914 0.018 0.000 2.488 133 V HA 0.393 4.562 4.120 0.081 0.000 0.277 133 V C -1.323 174.759 176.094 -0.019 0.000 1.046 133 V CA -1.358 60.938 62.300 -0.007 0.000 0.986 133 V CB 1.173 32.987 31.823 -0.014 0.000 0.989 133 V HN 0.130 nan 8.190 nan 0.000 0.475 134 P HA 0.008 nan 4.420 nan 0.000 0.265 134 P C 0.982 178.267 177.300 -0.026 0.000 1.187 134 P CA 0.149 63.237 63.100 -0.021 0.000 0.766 134 P CB 0.662 32.352 31.700 -0.016 0.000 0.820 135 E N 1.886 122.068 120.200 -0.030 0.000 2.086 135 E HA -0.343 4.055 4.350 0.081 0.000 0.200 135 E C 1.260 177.843 176.600 -0.028 0.000 1.012 135 E CA 1.927 58.307 56.400 -0.034 0.000 0.812 135 E CB -0.148 29.531 29.700 -0.036 0.000 0.743 135 E HN 0.484 nan 8.360 nan 0.000 0.453 136 D N -0.365 120.022 120.400 -0.022 0.000 2.097 136 D HA -0.161 4.528 4.640 0.081 0.000 0.197 136 D C 2.038 178.327 176.300 -0.018 0.000 0.984 136 D CA 0.751 54.740 54.000 -0.019 0.000 0.826 136 D CB -0.125 40.666 40.800 -0.015 0.000 0.973 136 D HN 0.176 nan 8.370 nan 0.000 0.460 137 L N 0.244 121.456 121.223 -0.019 0.000 2.083 137 L HA 0.024 4.413 4.340 0.081 0.000 0.209 137 L C 2.215 179.070 176.870 -0.025 0.000 1.083 137 L CA 1.779 56.607 54.840 -0.020 0.000 0.752 137 L CB -0.756 41.290 42.059 -0.021 0.000 0.899 137 L HN 0.109 nan 8.230 nan 0.000 0.433 138 A N -0.755 122.049 122.820 -0.027 0.000 1.933 138 A HA -0.206 4.163 4.320 0.081 0.000 0.218 138 A C 2.397 179.968 177.584 -0.022 0.000 1.175 138 A CA 1.576 53.596 52.037 -0.027 0.000 0.628 138 A CB -0.479 18.502 19.000 -0.032 0.000 0.814 138 A HN 0.442 nan 8.150 nan 0.000 0.444 139 R N -0.566 119.922 120.500 -0.021 0.000 2.081 139 R HA -0.157 4.232 4.340 0.081 0.000 0.235 139 R C 2.480 178.773 176.300 -0.012 0.000 1.131 139 R CA 1.719 57.810 56.100 -0.016 0.000 0.960 139 R CB -0.370 29.920 30.300 -0.016 0.000 0.856 139 R HN 0.699 nan 8.270 nan 0.000 0.436 140 Q N 0.045 119.837 119.800 -0.013 0.000 2.050 140 Q HA -0.123 4.265 4.340 0.081 0.000 0.202 140 Q C 2.222 178.215 176.000 -0.011 0.000 0.980 140 Q CA 1.652 57.449 55.803 -0.010 0.000 0.840 140 Q CB -0.164 28.568 28.738 -0.010 0.000 0.898 140 Q HN 0.356 nan 8.270 nan 0.000 0.424 141 A N 1.137 123.946 122.820 -0.019 0.000 1.898 141 A HA -0.063 4.306 4.320 0.081 0.000 0.216 141 A C 2.332 179.908 177.584 -0.012 0.000 1.181 141 A CA 1.431 53.453 52.037 -0.024 0.000 0.620 141 A CB -0.786 18.184 19.000 -0.050 0.000 0.819 141 A HN 0.387 nan 8.150 nan 0.000 0.442 142 A N 0.118 122.934 122.820 -0.008 0.000 1.883 142 A HA 0.076 4.445 4.320 0.081 0.000 0.217 142 A C 2.526 180.112 177.584 0.004 0.000 1.186 142 A CA 2.359 54.397 52.037 0.002 0.000 0.624 142 A CB -1.131 17.870 19.000 0.002 0.000 0.822 142 A HN 1.114 nan 8.150 nan 0.000 0.444 143 A N -0.244 122.577 122.820 0.001 0.000 1.908 143 A HA 0.106 4.475 4.320 0.081 0.000 0.218 143 A C 2.483 180.070 177.584 0.006 0.000 1.181 143 A CA 2.270 54.309 52.037 0.003 0.000 0.627 143 A CB -1.010 17.990 19.000 0.000 0.000 0.818 143 A HN 1.168 nan 8.150 nan 0.000 0.445 144 A N -0.633 122.190 122.820 0.005 0.000 2.015 144 A HA 0.078 4.447 4.320 0.081 0.000 0.219 144 A C 2.046 179.639 177.584 0.016 0.000 1.163 144 A CA 1.219 53.262 52.037 0.010 0.000 0.646 144 A CB -0.499 18.505 19.000 0.008 0.000 0.806 144 A HN 0.477 nan 8.150 nan 0.000 0.448 145 L N -0.435 120.797 121.223 0.016 0.000 2.275 145 L HA -0.077 4.311 4.340 0.081 0.000 0.215 145 L C 0.739 177.622 176.870 0.023 0.000 1.119 145 L CA 0.617 55.472 54.840 0.025 0.000 0.790 145 L CB -0.275 41.800 42.059 0.028 0.000 0.919 145 L HN 0.264 nan 8.230 nan 0.000 0.443 146 D N 0.033 120.443 120.400 0.016 0.000 2.551 146 D HA -0.019 4.670 4.640 0.081 0.000 0.223 146 D C 1.450 177.759 176.300 0.015 0.000 1.144 146 D CA 0.085 54.093 54.000 0.014 0.000 1.025 146 D CB 0.489 41.295 40.800 0.009 0.000 1.085 146 D HN 0.143 nan 8.370 nan 0.000 0.506 147 T N -1.079 113.486 114.554 0.019 0.000 3.035 147 T HA -0.151 4.248 4.350 0.081 0.000 0.268 147 T C 1.009 175.719 174.700 0.017 0.000 1.109 147 T CA 0.705 62.817 62.100 0.020 0.000 1.119 147 T CB 0.016 68.900 68.868 0.026 0.000 0.900 147 T HN 0.306 nan 8.240 nan 0.000 0.503 148 D N 0.213 120.622 120.400 0.014 0.000 2.398 148 D HA 0.238 4.927 4.640 0.081 0.000 0.210 148 D C 1.565 177.871 176.300 0.009 0.000 1.094 148 D CA 0.307 54.314 54.000 0.012 0.000 0.839 148 D CB -0.639 40.168 40.800 0.012 0.000 0.963 148 D HN 0.487 nan 8.370 nan 0.000 0.506 149 G N 1.956 110.761 108.800 0.009 0.000 2.153 149 G HA2 -0.311 3.698 3.960 0.081 0.000 0.252 149 G HA3 -0.311 3.698 3.960 0.081 0.000 0.252 149 G C 0.397 175.300 174.900 0.005 0.000 0.994 149 G CA 0.569 45.673 45.100 0.007 0.000 0.698 149 G HN 0.537 nan 8.290 nan 0.000 0.521 150 D N -0.845 119.558 120.400 0.004 0.000 2.339 150 D HA 0.386 5.075 4.640 0.081 0.000 0.217 150 D C 1.849 178.150 176.300 0.001 0.000 1.050 150 D CA 0.599 54.600 54.000 0.003 0.000 0.856 150 D CB -0.427 40.374 40.800 0.002 0.000 0.922 150 D HN 1.509 nan 8.370 nan 0.000 0.518 151 G N -0.364 108.437 108.800 0.002 0.000 2.176 151 G HA2 -0.297 3.712 3.960 0.081 0.000 0.253 151 G HA3 -0.297 3.712 3.960 0.081 0.000 0.253 151 G C 0.078 174.978 174.900 -0.001 0.000 0.979 151 G CA 0.209 45.309 45.100 0.001 0.000 0.641 151 G HN 0.470 nan 8.290 nan 0.000 0.530 152 K N -0.372 120.027 120.400 -0.002 0.000 2.259 152 K HA 0.734 5.103 4.320 0.081 0.000 0.249 152 K C -0.404 176.194 176.600 -0.004 0.000 0.942 152 K CA -0.747 55.536 56.287 -0.006 0.000 0.816 152 K CB 3.016 35.510 32.500 -0.009 0.000 1.155 152 K HN 0.093 nan 8.250 nan 0.000 0.428 153 V N 2.141 122.050 119.914 -0.009 0.000 2.378 153 V HA 0.632 4.801 4.120 0.081 0.000 0.288 153 V C 0.185 176.271 176.094 -0.013 0.000 1.016 153 V CA -0.649 61.648 62.300 -0.004 0.000 0.840 153 V CB 1.415 33.239 31.823 0.001 0.000 0.994 153 V HN 0.910 nan 8.190 nan 0.000 0.431 154 G N 2.287 111.085 108.800 -0.004 0.000 2.735 154 G HA2 0.474 4.483 3.960 0.081 0.000 0.301 154 G HA3 0.474 4.483 3.960 0.081 0.000 0.301 154 G C 0.418 175.319 174.900 0.002 0.000 1.279 154 G CA -0.219 44.874 45.100 -0.011 0.000 1.019 154 G HN 0.665 nan 8.290 nan 0.000 0.497 155 E N -1.112 119.089 120.200 0.002 0.000 2.110 155 E HA -0.178 4.221 4.350 0.081 0.000 0.193 155 E C 2.434 179.056 176.600 0.037 0.000 0.988 155 E CA 1.892 58.304 56.400 0.021 0.000 0.804 155 E CB -0.052 29.674 29.700 0.045 0.000 0.745 155 E HN 0.530 nan 8.360 nan 0.000 0.458 156 T N -2.265 112.310 114.554 0.034 0.000 3.072 156 T HA -0.044 4.355 4.350 0.081 0.000 0.266 156 T C 1.408 176.136 174.700 0.047 0.000 1.127 156 T CA 1.032 63.156 62.100 0.040 0.000 1.107 156 T CB -0.033 68.855 68.868 0.032 0.000 0.910 156 T HN 0.202 nan 8.240 nan 0.000 0.513 157 E N 1.015 121.241 120.200 0.044 0.000 2.099 157 E HA 0.156 4.555 4.350 0.081 0.000 0.191 157 E C 2.248 178.893 176.600 0.075 0.000 0.962 157 E CA 0.898 57.329 56.400 0.052 0.000 0.826 157 E CB -0.124 29.599 29.700 0.038 0.000 0.788 157 E HN 0.728 nan 8.360 nan 0.000 0.461 158 I N -1.333 119.282 120.570 0.075 0.000 2.500 158 I HA -0.109 4.110 4.170 0.081 0.000 0.252 158 I C 2.076 178.291 176.117 0.163 0.000 1.142 158 I CA 0.634 62.002 61.300 0.113 0.000 1.451 158 I CB -0.192 37.864 38.000 0.094 0.000 1.093 158 I HN -0.133 nan 8.210 nan 0.000 0.430 159 V N 2.552 122.537 119.914 0.119 0.000 2.307 159 V HA -0.076 4.092 4.120 0.081 0.000 0.245 159 V C 0.090 176.312 176.094 0.213 0.000 1.045 159 V CA 2.256 64.637 62.300 0.135 0.000 1.024 159 V CB -2.206 29.655 31.823 0.064 0.000 0.651 159 V HN 0.393 nan 8.190 nan 0.000 0.449 160 P HA -0.104 nan 4.420 nan 0.000 0.219 160 P C 1.579 178.998 177.300 0.198 0.000 1.150 160 P CA 1.947 65.150 63.100 0.172 0.000 0.814 160 P CB -0.030 31.740 31.700 0.117 0.000 0.787 161 A N -0.388 122.545 122.820 0.189 0.000 1.933 161 A HA -0.170 4.199 4.320 0.081 0.000 0.218 161 A C 2.145 179.880 177.584 0.252 0.000 1.175 161 A CA 1.194 53.338 52.037 0.178 0.000 0.628 161 A CB -1.814 17.266 19.000 0.134 0.000 0.814 161 A HN 0.167 nan 8.150 nan 0.000 0.444 162 F N 0.882 120.942 119.950 0.185 0.000 2.102 162 F HA -0.048 4.515 4.527 0.061 0.000 0.298 162 F C 2.527 178.568 175.800 0.400 0.000 1.105 162 F CA 1.345 59.526 58.000 0.302 0.000 1.239 162 F CB -0.290 38.890 39.000 0.299 0.000 0.991 162 F HN 0.257 nan 8.300 nan 0.000 0.474 163 A N 0.759 123.914 122.820 0.557 0.000 1.908 163 A HA -0.224 4.145 4.320 0.081 0.000 0.218 163 A C 2.295 180.041 177.584 0.269 0.000 1.181 163 A CA 1.968 54.266 52.037 0.435 0.000 0.627 163 A CB -0.779 18.420 19.000 0.331 0.000 0.818 163 A HN 0.483 nan 8.150 nan 0.000 0.445 164 R N -2.406 118.213 120.500 0.199 0.000 2.066 164 R HA -0.118 4.271 4.340 0.081 0.000 0.232 164 R C 2.208 178.542 176.300 0.057 0.000 1.131 164 R CA 1.591 57.763 56.100 0.120 0.000 0.955 164 R CB -0.546 29.819 30.300 0.107 0.000 0.851 164 R HN 0.679 nan 8.270 nan 0.000 0.432 165 Y N 0.361 120.590 120.300 -0.118 0.000 2.207 165 Y HA -0.191 4.406 4.550 0.078 0.000 0.287 165 Y C 1.226 176.857 175.900 -0.448 0.000 1.156 165 Y CA 1.418 59.315 58.100 -0.339 0.000 1.182 165 Y CB -0.107 38.027 38.460 -0.542 0.000 0.979 165 Y HN -0.082 nan 8.280 nan 0.000 0.521 166 F N -0.284 119.570 119.950 -0.162 0.000 2.773 166 F HA 0.149 4.730 4.527 0.089 0.000 0.304 166 F C 0.680 176.427 175.800 -0.089 0.000 1.129 166 F CA 0.285 58.180 58.000 -0.174 0.000 1.378 166 F CB -0.399 38.582 39.000 -0.033 0.000 1.095 166 F HN -0.246 nan 8.300 nan 0.000 0.565 167 T N 1.537 116.109 114.554 0.031 0.000 3.005 167 T HA 0.286 4.685 4.350 0.081 0.000 0.323 167 T C 0.121 174.806 174.700 -0.025 0.000 1.131 167 T CA -0.224 61.894 62.100 0.029 0.000 0.977 167 T CB 0.310 69.213 68.868 0.058 0.000 1.055 167 T HN -0.285 nan 8.240 nan 0.000 0.562 168 V N 7.715 127.615 119.914 -0.023 0.000 2.421 168 V HA 0.177 4.346 4.120 0.081 0.000 0.271 168 V C -1.609 174.541 176.094 0.095 0.000 1.031 168 V CA -1.672 60.617 62.300 -0.019 0.000 1.032 168 V CB -0.132 31.662 31.823 -0.049 0.000 1.009 168 V HN 0.611 nan 8.190 nan 0.000 0.477 169 P HA 0.298 nan 4.420 nan 0.000 0.275 169 P C -0.101 177.298 177.300 0.165 0.000 1.228 169 P CA -0.144 63.012 63.100 0.094 0.000 0.786 169 P CB 1.026 32.760 31.700 0.055 0.000 0.927 170 A N 0.000 122.842 122.820 0.037 0.000 2.254 170 A HA 0.000 4.369 4.320 0.081 0.000 0.244 170 A CA 0.000 51.937 52.037 -0.167 0.000 0.836 170 A CB 0.000 18.881 19.000 -0.199 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486