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 2zjr_1_J DATA FIRST_RESID 6 DATA SEQUENCE KRTKFRKQFR GRMTGDAKGG DYVAFGDYGL IAMEPAWIKS NQIEACRIVM DATA SEQUENCE SRHFRRGGKI YIRIFPDKPV TKKPAETRMG KGKGAVEYWV SVVKPGRVMF DATA SEQUENCE EVAGVTEEQA KEAFRLAGHK LPIQTKMVKR EVYDEA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.250 176.600 -0.584 0.000 0.988 6 K CA 0.000 56.053 56.287 -0.390 0.000 0.838 6 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 7 R N 1.713 121.977 120.500 -0.393 0.000 2.340 7 R HA 0.262 4.602 4.340 0.000 0.000 0.300 7 R C 0.004 176.050 176.300 -0.423 0.000 1.069 7 R CA -0.338 55.408 56.100 -0.589 0.000 0.984 7 R CB 1.160 31.110 30.300 -0.583 0.000 1.003 7 R HN 0.350 nan 8.270 nan 0.000 0.459 8 T N 0.717 114.984 114.554 -0.478 0.000 2.724 8 T HA -0.006 4.344 4.350 0.000 0.000 0.324 8 T C 0.913 175.523 174.700 -0.149 0.000 1.071 8 T CA 0.080 62.152 62.100 -0.046 0.000 1.061 8 T CB 0.531 69.367 68.868 -0.054 0.000 0.990 8 T HN 0.743 nan 8.240 nan 0.000 0.543 9 K N 0.559 120.941 120.400 -0.030 0.000 2.262 9 K HA 0.215 4.535 4.320 0.000 0.000 0.200 9 K C -0.124 176.550 176.600 0.123 0.000 1.049 9 K CA 0.263 56.551 56.287 0.002 0.000 0.979 9 K CB 0.205 32.713 32.500 0.014 0.000 0.773 9 K HN 0.519 nan 8.250 nan 0.000 0.474 10 F N -0.670 119.228 119.950 -0.086 0.000 2.829 10 F HA 0.341 4.868 4.527 0.000 0.000 0.319 10 F C -1.022 174.762 175.800 -0.027 0.000 1.153 10 F CA -1.065 56.905 58.000 -0.051 0.000 0.912 10 F CB 0.880 39.856 39.000 -0.040 0.000 1.292 10 F HN -0.311 nan 8.300 nan 0.000 0.447 11 R N 1.958 121.961 120.500 -0.828 0.000 4.110 11 R HA 0.194 4.534 4.340 0.000 0.000 0.118 11 R C -0.246 175.728 176.300 -0.543 0.000 0.720 11 R CA 0.323 56.068 56.100 -0.593 0.000 0.446 11 R CB 0.146 30.334 30.300 -0.187 0.000 1.521 11 R HN 0.720 nan 8.270 nan 0.000 0.332 12 K N -0.046 120.207 120.400 -0.245 0.000 2.309 12 K HA 0.233 4.553 4.320 0.000 0.000 0.210 12 K C 0.774 177.303 176.600 -0.118 0.000 1.114 12 K CA 1.340 57.537 56.287 -0.150 0.000 0.912 12 K CB 0.733 33.188 32.500 -0.075 0.000 1.198 12 K HN 0.417 nan 8.250 nan 0.000 0.471 13 Q N -2.970 116.741 119.800 -0.149 0.000 7.432 13 Q HA -0.060 4.280 4.340 0.000 0.000 0.348 13 Q C -1.013 174.517 176.000 -0.783 0.000 0.919 13 Q CA 0.110 55.662 55.803 -0.419 0.000 0.651 13 Q CB -0.252 28.172 28.738 -0.524 0.000 0.274 13 Q HN 0.182 nan 8.270 nan 0.000 0.954 14 F N -1.376 118.558 119.950 -0.026 0.000 3.168 14 F HA 0.692 5.219 4.527 -0.000 0.000 0.330 14 F C 0.717 176.481 175.800 -0.059 0.000 1.220 14 F CA -0.405 57.561 58.000 -0.058 0.000 0.960 14 F CB 0.913 39.890 39.000 -0.038 0.000 1.501 14 F HN -0.075 nan 8.300 nan 0.000 0.521 15 R N -1.186 119.429 120.500 0.192 0.000 3.260 15 R HA 0.597 4.937 4.340 0.000 0.000 0.094 15 R C -0.837 175.498 176.300 0.059 0.000 0.529 15 R CA -0.291 55.854 56.100 0.075 0.000 0.295 15 R CB 0.852 31.154 30.300 0.003 0.000 0.761 15 R HN 0.919 nan 8.270 nan 0.000 0.317 16 G N 0.059 108.896 108.800 0.061 0.000 2.393 16 G HA2 0.405 4.365 3.960 0.000 0.000 0.264 16 G HA3 0.405 4.365 3.960 0.000 0.000 0.264 16 G C -1.964 173.034 174.900 0.162 0.000 1.221 16 G CA -0.525 44.629 45.100 0.090 0.000 0.912 16 G HN 0.553 nan 8.290 nan 0.000 0.483 17 R N -1.416 119.182 120.500 0.162 0.000 2.563 17 R HA 0.741 5.081 4.340 0.000 0.000 0.262 17 R C -1.353 175.030 176.300 0.137 0.000 1.128 17 R CA -0.856 55.385 56.100 0.236 0.000 0.969 17 R CB 1.378 31.845 30.300 0.277 0.000 1.251 17 R HN 0.966 nan 8.270 nan 0.000 0.442 18 M N 1.689 121.374 119.600 0.142 0.000 2.790 18 M HA 0.444 4.924 4.480 0.000 0.000 0.272 18 M C -1.812 174.541 176.300 0.088 0.000 1.168 18 M CA -0.297 55.052 55.300 0.083 0.000 0.829 18 M CB 3.075 35.711 32.600 0.061 0.000 1.675 18 M HN 0.893 nan 8.290 nan 0.000 0.505 19 T N 0.561 115.147 114.554 0.053 0.000 2.843 19 T HA 0.890 5.240 4.350 0.000 0.000 0.302 19 T C -1.099 173.619 174.700 0.031 0.000 1.232 19 T CA -0.336 61.794 62.100 0.050 0.000 1.009 19 T CB 2.190 71.085 68.868 0.044 0.000 1.254 19 T HN 0.974 nan 8.240 nan 0.000 0.504 20 G N 1.335 110.154 108.800 0.031 0.000 2.498 20 G HA2 0.470 4.430 3.960 0.000 0.000 0.301 20 G HA3 0.470 4.430 3.960 0.000 0.000 0.301 20 G C -1.272 173.642 174.900 0.024 0.000 1.577 20 G CA -0.923 44.191 45.100 0.022 0.000 0.868 20 G HN 0.855 nan 8.290 nan 0.000 0.599 21 D N 1.083 121.494 120.400 0.019 0.000 2.631 21 D HA 0.229 4.869 4.640 0.000 0.000 0.225 21 D C 1.182 177.496 176.300 0.022 0.000 1.189 21 D CA 0.723 54.735 54.000 0.020 0.000 0.871 21 D CB 0.592 41.403 40.800 0.017 0.000 1.224 21 D HN 1.080 nan 8.370 nan 0.000 0.510 22 A N 1.135 123.970 122.820 0.024 0.000 2.677 22 A HA -0.090 4.230 4.320 0.000 0.000 0.238 22 A C 1.170 178.769 177.584 0.024 0.000 1.157 22 A CA 1.445 53.497 52.037 0.026 0.000 0.879 22 A CB 0.037 19.056 19.000 0.031 0.000 1.054 22 A HN 0.880 nan 8.150 nan 0.000 0.521 23 K N -1.506 118.909 120.400 0.025 0.000 2.929 23 K HA 0.170 4.490 4.320 0.000 0.000 0.188 23 K C 0.802 177.417 176.600 0.024 0.000 1.654 23 K CA 0.640 56.940 56.287 0.022 0.000 1.349 23 K CB 0.246 32.758 32.500 0.020 0.000 1.879 23 K HN 0.934 nan 8.250 nan 0.000 0.626 24 G N 0.867 109.682 108.800 0.026 0.000 4.716 24 G HA2 0.346 4.306 3.960 0.000 0.000 0.282 24 G HA3 0.346 4.306 3.960 0.000 0.000 0.282 24 G C -0.432 174.490 174.900 0.037 0.000 1.173 24 G CA -0.090 45.028 45.100 0.030 0.000 0.913 24 G HN 0.202 nan 8.290 nan 0.000 0.566 25 G N 0.292 109.117 108.800 0.042 0.000 2.955 25 G HA2 0.407 4.367 3.960 0.000 0.000 0.336 25 G HA3 0.407 4.367 3.960 0.000 0.000 0.336 25 G C 0.020 174.971 174.900 0.084 0.000 1.264 25 G CA -0.231 44.896 45.100 0.046 0.000 1.096 25 G HN 0.109 nan 8.290 nan 0.000 0.486 26 D N 1.541 121.993 120.400 0.086 0.000 1.293 26 D HA -0.041 4.599 4.640 0.000 0.000 0.323 26 D C 0.184 176.628 176.300 0.240 0.000 1.325 26 D CA 1.087 55.154 54.000 0.112 0.000 1.085 26 D CB 0.285 41.129 40.800 0.074 0.000 2.070 26 D HN 0.321 nan 8.370 nan 0.000 0.654 27 Y N -2.180 118.098 120.300 -0.037 0.000 2.031 27 Y HA 0.109 4.659 4.550 0.000 0.000 0.243 27 Y C -0.634 175.233 175.900 -0.056 0.000 1.651 27 Y CA -0.506 57.568 58.100 -0.042 0.000 1.044 27 Y CB 0.109 38.526 38.460 -0.072 0.000 4.415 27 Y HN -0.036 nan 8.280 nan 0.000 0.194 28 V N 2.388 122.373 119.914 0.119 0.000 2.752 28 V HA 0.324 4.444 4.120 0.000 0.000 0.306 28 V C 0.013 176.046 176.094 -0.101 0.000 1.099 28 V CA 1.415 63.697 62.300 -0.030 0.000 1.240 28 V CB -0.373 31.380 31.823 -0.116 0.000 0.887 28 V HN 0.898 nan 8.190 nan 0.000 0.499 29 A N 4.233 126.972 122.820 -0.134 0.000 2.606 29 A HA 0.551 4.871 4.320 0.000 0.000 0.303 29 A C -0.352 177.061 177.584 -0.286 0.000 0.981 29 A CA -0.449 51.397 52.037 -0.319 0.000 0.742 29 A CB -0.031 18.776 19.000 -0.322 0.000 1.229 29 A HN 1.124 nan 8.150 nan 0.000 0.401 30 F N -1.078 118.696 119.950 -0.292 0.000 2.987 30 F HA -0.104 4.423 4.527 0.000 0.000 0.309 30 F C 1.146 176.573 175.800 -0.622 0.000 0.724 30 F CA 2.465 60.070 58.000 -0.658 0.000 1.079 30 F CB -1.285 36.988 39.000 -1.212 0.000 1.432 30 F HN 2.130 nan 8.300 nan 0.000 0.351 31 G N -1.211 107.486 108.800 -0.171 0.000 2.342 31 G HA2 0.440 4.401 3.960 0.000 0.000 0.297 31 G HA3 0.440 4.401 3.960 0.000 0.000 0.297 31 G C -0.486 174.367 174.900 -0.079 0.000 1.313 31 G CA -0.052 45.001 45.100 -0.079 0.000 0.830 31 G HN -0.065 nan 8.290 nan 0.000 0.506 32 D N -1.376 118.952 120.400 -0.121 0.000 2.379 32 D HA 0.219 4.859 4.640 0.000 0.000 0.218 32 D C -0.273 175.887 176.300 -0.234 0.000 1.006 32 D CA 0.975 54.808 54.000 -0.278 0.000 0.893 32 D CB 0.318 40.776 40.800 -0.571 0.000 1.019 32 D HN 0.222 nan 8.370 nan 0.000 0.503 33 Y N 0.048 120.404 120.300 0.094 0.000 2.377 33 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 33 Y C 0.665 176.745 175.900 0.300 0.000 1.011 33 Y CA -1.331 56.865 58.100 0.160 0.000 1.093 33 Y CB 2.199 40.718 38.460 0.099 0.000 1.201 33 Y HN -0.179 nan 8.280 nan 0.000 0.455 34 G N 1.827 110.960 108.800 0.555 0.000 2.696 34 G HA2 0.545 4.505 3.960 0.000 0.000 0.295 34 G HA3 0.545 4.505 3.960 0.000 0.000 0.295 34 G C -2.445 172.521 174.900 0.110 0.000 1.398 34 G CA -0.790 44.582 45.100 0.453 0.000 0.920 34 G HN 0.477 nan 8.290 nan 0.000 0.492 35 L N 1.103 122.040 121.223 -0.476 0.000 2.307 35 L HA 0.775 5.115 4.340 0.000 0.000 0.284 35 L C -0.659 175.981 176.870 -0.383 0.000 1.023 35 L CA -0.869 53.478 54.840 -0.821 0.000 0.810 35 L CB 1.112 42.241 42.059 -1.550 0.000 1.231 35 L HN 0.424 nan 8.230 nan 0.000 0.423 36 I N 4.472 124.868 120.570 -0.290 0.000 2.474 36 I HA 0.596 4.766 4.170 0.000 0.000 0.294 36 I C -0.002 176.030 176.117 -0.142 0.000 1.005 36 I CA -0.818 60.354 61.300 -0.214 0.000 1.113 36 I CB 1.986 39.852 38.000 -0.224 0.000 1.289 36 I HN 0.807 nan 8.210 nan 0.000 0.436 37 A N 6.772 129.523 122.820 -0.115 0.000 2.328 37 A HA 0.572 4.892 4.320 0.000 0.000 0.284 37 A C 0.176 177.736 177.584 -0.041 0.000 1.160 37 A CA -0.250 51.745 52.037 -0.071 0.000 0.818 37 A CB 0.329 19.290 19.000 -0.066 0.000 1.087 37 A HN 0.851 nan 8.150 nan 0.000 0.504 38 M N 1.338 120.921 119.600 -0.028 0.000 2.576 38 M HA 0.280 4.760 4.480 0.000 0.000 0.322 38 M C -0.022 176.274 176.300 -0.006 0.000 1.184 38 M CA 0.550 55.843 55.300 -0.012 0.000 0.967 38 M CB 0.258 32.852 32.600 -0.010 0.000 1.372 38 M HN 0.819 nan 8.290 nan 0.000 0.509 39 E N 0.569 120.766 120.200 -0.005 0.000 2.363 39 E HA 0.314 4.664 4.350 0.000 0.000 0.281 39 E C -2.720 173.883 176.600 0.005 0.000 0.953 39 E CA -1.963 54.435 56.400 -0.002 0.000 0.778 39 E CB 2.610 32.306 29.700 -0.007 0.000 1.220 39 E HN -0.156 nan 8.360 nan 0.000 0.431 40 P HA 0.174 nan 4.420 nan 0.000 0.265 40 P C -1.286 176.021 177.300 0.011 0.000 1.222 40 P CA 0.297 63.406 63.100 0.016 0.000 0.767 40 P CB 0.781 32.483 31.700 0.003 0.000 0.801 41 A N 2.992 125.848 122.820 0.059 0.000 2.515 41 A HA 0.708 5.028 4.320 0.000 0.000 0.299 41 A C -2.010 175.736 177.584 0.270 0.000 1.179 41 A CA -0.587 51.494 52.037 0.073 0.000 0.656 41 A CB 0.873 19.906 19.000 0.055 0.000 1.306 41 A HN 0.296 nan 8.150 nan 0.000 0.459 42 W N 0.627 121.916 121.300 -0.019 0.000 2.417 42 W HA 0.598 5.258 4.660 -0.000 0.000 0.315 42 W C -0.799 175.701 176.519 -0.032 0.000 1.045 42 W CA -1.245 56.076 57.345 -0.039 0.000 1.221 42 W CB 1.383 30.810 29.460 -0.055 0.000 1.309 42 W HN 0.318 nan 8.180 nan 0.000 0.453 43 I N 4.683 125.337 120.570 0.140 0.000 2.291 43 I HA 0.100 4.270 4.170 0.000 0.000 0.290 43 I C 0.353 176.484 176.117 0.023 0.000 1.050 43 I CA -1.350 59.994 61.300 0.073 0.000 1.245 43 I CB 0.209 38.226 38.000 0.028 0.000 1.405 43 I HN 0.108 nan 8.210 nan 0.000 0.478 44 K N 3.459 123.899 120.400 0.066 0.000 2.489 44 K HA 0.000 4.320 4.320 0.000 0.000 0.278 44 K C 1.488 178.109 176.600 0.035 0.000 1.000 44 K CA 0.140 56.459 56.287 0.053 0.000 1.012 44 K CB 0.518 33.131 32.500 0.188 0.000 0.903 44 K HN 0.669 nan 8.250 nan 0.000 0.485 45 S N 1.981 117.686 115.700 0.009 0.000 2.383 45 S HA -0.259 4.211 4.470 0.000 0.000 0.229 45 S C 1.386 176.002 174.600 0.026 0.000 1.030 45 S CA 1.564 59.752 58.200 -0.021 0.000 1.002 45 S CB -0.597 62.574 63.200 -0.049 0.000 0.829 45 S HN 0.761 nan 8.310 nan 0.000 0.467 46 N N 1.317 120.062 118.700 0.074 0.000 2.550 46 N HA -0.078 4.662 4.740 0.000 0.000 0.186 46 N C 1.532 177.083 175.510 0.069 0.000 1.110 46 N CA 0.850 53.942 53.050 0.070 0.000 0.912 46 N CB -0.544 37.996 38.487 0.088 0.000 0.968 46 N HN 0.627 nan 8.380 nan 0.000 0.448 47 Q N -0.435 119.414 119.800 0.081 0.000 2.424 47 Q HA 0.235 4.575 4.340 0.000 0.000 0.204 47 Q C 1.433 177.492 176.000 0.099 0.000 0.933 47 Q CA 0.338 56.192 55.803 0.086 0.000 0.929 47 Q CB 0.245 29.042 28.738 0.100 0.000 1.037 47 Q HN 0.518 nan 8.270 nan 0.000 0.511 48 I N 0.407 121.033 120.570 0.094 0.000 2.296 48 I HA -0.169 4.001 4.170 0.000 0.000 0.242 48 I C 2.151 178.323 176.117 0.092 0.000 1.087 48 I CA 0.617 62.006 61.300 0.147 0.000 1.393 48 I CB -0.033 38.029 38.000 0.104 0.000 1.093 48 I HN 0.098 nan 8.210 nan 0.000 0.421 49 E N 1.307 121.535 120.200 0.047 0.000 2.070 49 E HA -0.279 4.071 4.350 0.000 0.000 0.197 49 E C 2.286 178.888 176.600 0.004 0.000 1.004 49 E CA 1.708 58.120 56.400 0.020 0.000 0.805 49 E CB -0.384 29.324 29.700 0.013 0.000 0.744 49 E HN 0.483 nan 8.360 nan 0.000 0.451 50 A N 0.427 123.256 122.820 0.015 0.000 2.084 50 A HA -0.221 4.099 4.320 0.000 0.000 0.221 50 A C 2.516 180.079 177.584 -0.034 0.000 1.161 50 A CA 1.612 53.649 52.037 0.000 0.000 0.653 50 A CB -0.641 18.372 19.000 0.021 0.000 0.802 50 A HN 0.340 nan 8.150 nan 0.000 0.457 51 C N -2.117 117.156 119.300 -0.046 0.000 2.684 51 C HA 0.120 4.580 4.460 0.000 0.000 0.283 51 C C 2.689 177.543 174.990 -0.227 0.000 1.346 51 C CA 0.557 59.470 59.018 -0.175 0.000 1.707 51 C CB -0.788 26.808 27.740 -0.240 0.000 2.137 51 C HN 0.712 nan 8.230 nan 0.000 0.544 52 R N 1.567 121.982 120.500 -0.140 0.000 2.132 52 R HA -0.170 4.170 4.340 0.000 0.000 0.233 52 R C 1.988 178.223 176.300 -0.107 0.000 1.125 52 R CA 2.159 58.197 56.100 -0.102 0.000 0.914 52 R CB -1.026 29.274 30.300 -0.001 0.000 0.845 52 R HN 0.552 nan 8.270 nan 0.000 0.431 53 I N 0.667 121.198 120.570 -0.066 0.000 2.143 53 I HA -0.343 3.827 4.170 0.000 0.000 0.245 53 I C 2.590 178.659 176.117 -0.080 0.000 1.068 53 I CA 1.631 62.897 61.300 -0.056 0.000 1.326 53 I CB -0.411 37.569 38.000 -0.034 0.000 1.028 53 I HN 0.079 nan 8.210 nan 0.000 0.412 54 V N 0.481 120.335 119.914 -0.100 0.000 2.295 54 V HA -0.313 3.807 4.120 0.000 0.000 0.246 54 V C 2.474 178.464 176.094 -0.172 0.000 1.049 54 V CA 1.990 64.223 62.300 -0.113 0.000 1.024 54 V CB -0.399 31.357 31.823 -0.112 0.000 0.648 54 V HN 0.380 nan 8.190 nan 0.000 0.447 55 M N -0.817 118.633 119.600 -0.250 0.000 2.108 55 M HA -0.182 4.298 4.480 0.000 0.000 0.261 55 M C 2.428 178.460 176.300 -0.447 0.000 1.066 55 M CA 1.892 56.936 55.300 -0.426 0.000 1.107 55 M CB -0.574 31.758 32.600 -0.447 0.000 1.356 55 M HN 0.343 nan 8.290 nan 0.000 0.406 56 S N 0.298 115.865 115.700 -0.221 0.000 2.414 56 S HA -0.173 4.297 4.470 0.000 0.000 0.225 56 S C 1.772 176.344 174.600 -0.046 0.000 1.041 56 S CA 1.219 59.366 58.200 -0.088 0.000 1.114 56 S CB -0.423 62.759 63.200 -0.030 0.000 1.064 56 S HN 0.368 nan 8.310 nan 0.000 0.420 57 R N 0.631 121.111 120.500 -0.033 0.000 2.227 57 R HA -0.257 4.083 4.340 0.000 0.000 0.246 57 R C 2.028 178.357 176.300 0.049 0.000 1.119 57 R CA 2.432 58.536 56.100 0.007 0.000 0.930 57 R CB -1.784 28.515 30.300 -0.001 0.000 0.912 57 R HN 0.584 nan 8.270 nan 0.000 0.435 58 H N -0.185 118.825 119.070 -0.100 0.000 2.394 58 H HA -0.026 4.530 4.556 0.000 0.000 0.297 58 H C 0.174 175.607 175.328 0.174 0.000 1.113 58 H CA 1.279 57.301 56.048 -0.043 0.000 1.277 58 H CB -0.238 29.416 29.762 -0.179 0.000 1.370 58 H HN 0.147 nan 8.280 nan 0.000 0.506 59 F N 0.433 120.379 119.950 -0.007 0.000 2.368 59 F HA 0.149 4.676 4.527 -0.000 0.000 0.362 59 F C 1.101 176.873 175.800 -0.046 0.000 1.137 59 F CA -0.860 57.106 58.000 -0.055 0.000 1.161 59 F CB 0.759 39.752 39.000 -0.012 0.000 1.265 59 F HN -0.089 nan 8.300 nan 0.000 0.530 60 R N 2.246 122.809 120.500 0.105 0.000 2.357 60 R HA 0.092 4.432 4.340 0.000 0.000 0.202 60 R C -0.228 176.097 176.300 0.042 0.000 1.047 60 R CA 0.637 56.766 56.100 0.048 0.000 1.034 60 R CB -0.217 30.087 30.300 0.006 0.000 0.875 60 R HN 0.605 nan 8.270 nan 0.000 0.473 61 R N -4.295 116.241 120.500 0.059 0.000 3.288 61 R HA 0.273 4.613 4.340 0.000 0.000 0.284 61 R C -0.118 176.188 176.300 0.009 0.000 0.967 61 R CA -0.048 56.072 56.100 0.034 0.000 0.836 61 R CB 0.249 30.552 30.300 0.004 0.000 1.344 61 R HN 0.116 nan 8.270 nan 0.000 0.534 62 G N -0.595 108.210 108.800 0.009 0.000 2.376 62 G HA2 -0.174 3.786 3.960 0.000 0.000 0.208 62 G HA3 -0.174 3.786 3.960 0.000 0.000 0.208 62 G C 0.881 175.804 174.900 0.039 0.000 1.032 62 G CA 0.469 45.560 45.100 -0.014 0.000 0.641 62 G HN 1.651 nan 8.290 nan 0.000 0.503 63 G N 0.757 109.616 108.800 0.099 0.000 2.249 63 G HA2 -0.319 3.641 3.960 0.000 0.000 0.273 63 G HA3 -0.319 3.641 3.960 0.000 0.000 0.273 63 G C 0.794 175.761 174.900 0.112 0.000 0.995 63 G CA 1.899 47.065 45.100 0.111 0.000 0.671 63 G HN 1.755 nan 8.290 nan 0.000 0.539 64 K N 0.301 120.785 120.400 0.140 0.000 3.354 64 K HA 0.375 4.695 4.320 0.000 0.000 0.295 64 K C 0.558 177.384 176.600 0.378 0.000 0.831 64 K CA 0.350 56.780 56.287 0.238 0.000 1.056 64 K CB -0.489 32.108 32.500 0.162 0.000 1.090 64 K HN 0.495 nan 8.250 nan 0.000 0.410 65 I N 1.150 121.895 120.570 0.291 0.000 2.354 65 I HA 0.236 4.406 4.170 0.000 0.000 0.292 65 I C -0.707 175.537 176.117 0.211 0.000 0.989 65 I CA -1.272 60.243 61.300 0.358 0.000 1.188 65 I CB 0.899 39.058 38.000 0.265 0.000 1.342 65 I HN 0.051 nan 8.210 nan 0.000 0.457 66 Y N 6.269 126.704 120.300 0.226 0.000 2.335 66 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 66 Y C 0.049 176.062 175.900 0.188 0.000 0.977 66 Y CA -0.736 57.439 58.100 0.125 0.000 1.114 66 Y CB 1.556 40.045 38.460 0.049 0.000 1.182 66 Y HN 0.342 nan 8.280 nan 0.000 0.463 67 I N 5.561 126.250 120.570 0.199 0.000 2.337 67 I HA 0.364 4.534 4.170 0.000 0.000 0.285 67 I C 0.069 176.215 176.117 0.048 0.000 1.041 67 I CA -0.585 60.822 61.300 0.179 0.000 1.199 67 I CB 0.682 38.806 38.000 0.206 0.000 1.370 67 I HN 0.569 nan 8.210 nan 0.000 0.470 68 R N 8.069 128.558 120.500 -0.018 0.000 3.335 68 R HA 0.423 4.763 4.340 0.000 0.000 0.337 68 R C -0.543 175.731 176.300 -0.043 0.000 1.283 68 R CA -0.313 55.778 56.100 -0.016 0.000 1.246 68 R CB -0.154 30.152 30.300 0.010 0.000 1.464 68 R HN 0.700 nan 8.270 nan 0.000 0.607 69 I N -2.793 117.748 120.570 -0.048 0.000 2.787 69 I HA 0.412 4.582 4.170 0.000 0.000 0.275 69 I C -1.217 174.912 176.117 0.019 0.000 1.371 69 I CA -1.031 60.240 61.300 -0.048 0.000 0.949 69 I CB 0.579 38.480 38.000 -0.165 0.000 1.407 69 I HN -0.007 nan 8.210 nan 0.000 0.557 70 F N 5.809 125.720 119.950 -0.066 0.000 2.429 70 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 70 F C -1.956 173.811 175.800 -0.055 0.000 1.109 70 F CA -1.901 56.065 58.000 -0.058 0.000 1.232 70 F CB 1.089 40.053 39.000 -0.060 0.000 1.157 70 F HN 0.222 nan 8.300 nan 0.000 0.564 71 P HA 0.009 nan 4.420 nan 0.000 0.259 71 P C -1.048 176.263 177.300 0.019 0.000 1.635 71 P CA 0.406 63.334 63.100 -0.287 0.000 1.199 71 P CB -0.010 31.446 31.700 -0.408 0.000 1.850 72 D N 2.946 123.439 120.400 0.155 0.000 3.134 72 D HA 0.107 4.747 4.640 0.000 0.000 0.248 72 D C 0.226 176.582 176.300 0.092 0.000 1.273 72 D CA 0.513 54.623 54.000 0.184 0.000 0.904 72 D CB 0.124 41.002 40.800 0.130 0.000 1.089 72 D HN 0.234 nan 8.370 nan 0.000 0.478 73 K N 1.529 122.017 120.400 0.147 0.000 2.582 73 K HA 0.199 4.519 4.320 0.000 0.000 0.259 73 K C -3.125 173.312 176.600 -0.271 0.000 0.973 73 K CA -1.217 55.036 56.287 -0.057 0.000 0.880 73 K CB 2.890 35.207 32.500 -0.306 0.000 1.310 73 K HN -0.157 nan 8.250 nan 0.000 0.443 74 P HA 0.227 nan 4.420 nan 0.000 0.297 74 P C -0.702 176.288 177.300 -0.516 0.000 1.319 74 P CA -0.550 62.024 63.100 -0.878 0.000 0.810 74 P CB 1.508 32.808 31.700 -0.666 0.000 0.947 75 V N 2.870 122.484 119.914 -0.499 0.000 2.881 75 V HA 0.684 4.804 4.120 0.000 0.000 0.316 75 V C 0.970 177.071 176.094 0.012 0.000 1.070 75 V CA -0.511 61.695 62.300 -0.157 0.000 0.976 75 V CB 1.571 33.370 31.823 -0.041 0.000 1.038 75 V HN 0.722 nan 8.190 nan 0.000 0.446 76 T N -0.002 114.625 114.554 0.122 0.000 2.807 76 T HA 0.901 5.251 4.350 0.000 0.000 0.277 76 T C -0.581 174.179 174.700 0.100 0.000 1.006 76 T CA -0.775 61.393 62.100 0.114 0.000 1.006 76 T CB 2.431 71.370 68.868 0.118 0.000 1.274 76 T HN 0.703 nan 8.240 nan 0.000 0.569 77 K N -0.732 119.702 120.400 0.056 0.000 2.499 77 K HA 0.431 4.751 4.320 0.000 0.000 0.284 77 K C -1.678 174.930 176.600 0.013 0.000 1.039 77 K CA -0.881 55.422 56.287 0.026 0.000 0.873 77 K CB 1.637 34.132 32.500 -0.008 0.000 1.545 77 K HN 0.707 nan 8.250 nan 0.000 0.402 78 K N 2.068 122.469 120.400 0.001 0.000 2.338 78 K HA 0.224 4.544 4.320 0.000 0.000 0.290 78 K C -1.918 174.681 176.600 -0.002 0.000 1.069 78 K CA -1.421 54.865 56.287 -0.002 0.000 0.941 78 K CB 0.593 33.089 32.500 -0.007 0.000 1.023 78 K HN 0.205 nan 8.250 nan 0.000 0.477 79 P HA -0.068 nan 4.420 nan 0.000 0.240 79 P C -0.284 177.016 177.300 0.001 0.000 1.186 79 P CA 0.946 64.048 63.100 0.004 0.000 0.755 79 P CB 0.331 32.036 31.700 0.007 0.000 0.870 80 A N -2.136 120.682 122.820 -0.003 0.000 3.355 80 A HA -0.094 4.226 4.320 0.000 0.000 0.195 80 A C 1.174 178.754 177.584 -0.006 0.000 0.929 80 A CA 0.773 52.807 52.037 -0.005 0.000 2.264 80 A CB -0.710 18.289 19.000 -0.002 0.000 0.451 80 A HN 0.277 nan 8.150 nan 0.000 0.562 81 E N -2.469 117.728 120.200 -0.005 0.000 2.115 81 E HA -0.082 4.268 4.350 0.000 0.000 0.278 81 E C 1.362 177.958 176.600 -0.006 0.000 1.063 81 E CA 2.058 58.455 56.400 -0.006 0.000 2.054 81 E CB -1.735 27.961 29.700 -0.006 0.000 2.945 81 E HN 1.252 nan 8.360 nan 0.000 1.097 82 T N 1.906 116.457 114.554 -0.005 0.000 1.752 82 T HA -0.377 3.973 4.350 0.000 0.000 0.121 82 T C 1.476 176.171 174.700 -0.007 0.000 1.903 82 T CA 3.879 65.976 62.100 -0.006 0.000 0.871 82 T CB -0.772 68.093 68.868 -0.005 0.000 0.802 82 T HN 0.743 nan 8.240 nan 0.000 0.396 83 R N -0.403 120.092 120.500 -0.009 0.000 2.145 83 R HA -0.046 4.294 4.340 0.000 0.000 0.416 83 R C -0.436 175.857 176.300 -0.012 0.000 0.293 83 R CA 1.247 57.340 56.100 -0.011 0.000 1.404 83 R CB -2.113 28.180 30.300 -0.011 0.000 1.930 83 R HN 0.678 nan 8.270 nan 0.000 0.236 84 M N 1.064 120.658 119.600 -0.010 0.000 2.852 84 M HA 0.603 5.083 4.480 0.000 0.000 0.321 84 M C 0.393 176.687 176.300 -0.010 0.000 1.337 84 M CA 0.480 55.774 55.300 -0.010 0.000 1.406 84 M CB 1.544 34.140 32.600 -0.007 0.000 1.152 84 M HN 0.430 nan 8.290 nan 0.000 0.508 85 G N 1.264 110.056 108.800 -0.014 0.000 2.342 85 G HA2 0.348 4.308 3.960 0.000 0.000 0.297 85 G HA3 0.348 4.308 3.960 0.000 0.000 0.297 85 G C -1.038 173.847 174.900 -0.024 0.000 1.313 85 G CA -0.859 44.233 45.100 -0.014 0.000 0.830 85 G HN 0.509 nan 8.290 nan 0.000 0.506 86 K N -0.804 119.577 120.400 -0.032 0.000 4.493 86 K HA 0.672 4.992 4.320 0.000 0.000 0.206 86 K C 1.124 177.673 176.600 -0.085 0.000 1.105 86 K CA -0.023 56.232 56.287 -0.054 0.000 1.928 86 K CB -0.384 32.083 32.500 -0.056 0.000 2.779 86 K HN 0.885 nan 8.250 nan 0.000 0.614 87 G N 1.108 109.826 108.800 -0.136 0.000 2.491 87 G HA2 0.250 4.210 3.960 0.000 0.000 0.238 87 G HA3 0.250 4.210 3.960 0.000 0.000 0.238 87 G C -0.894 173.923 174.900 -0.138 0.000 1.277 87 G CA -0.276 44.683 45.100 -0.235 0.000 0.851 87 G HN 0.324 nan 8.290 nan 0.000 0.573 88 K N 0.330 120.665 120.400 -0.109 0.000 2.433 88 K HA 0.586 4.906 4.320 0.000 0.000 0.252 88 K C 0.490 177.137 176.600 0.079 0.000 1.015 88 K CA -0.517 55.768 56.287 -0.003 0.000 0.860 88 K CB 1.858 34.355 32.500 -0.005 0.000 1.359 88 K HN 0.803 nan 8.250 nan 0.000 0.452 89 G N 0.967 109.822 108.800 0.092 0.000 2.142 89 G HA2 -0.250 3.710 3.960 0.000 0.000 0.255 89 G HA3 -0.250 3.710 3.960 0.000 0.000 0.255 89 G C 0.807 175.793 174.900 0.142 0.000 0.803 89 G CA 0.703 45.863 45.100 0.099 0.000 1.195 89 G HN 0.707 nan 8.290 nan 0.000 0.366 90 A N 0.618 123.556 122.820 0.196 0.000 2.076 90 A HA 0.106 4.426 4.320 0.000 0.000 0.220 90 A C 2.080 179.558 177.584 -0.177 0.000 1.160 90 A CA 1.927 53.990 52.037 0.043 0.000 0.653 90 A CB 0.113 19.018 19.000 -0.159 0.000 0.801 90 A HN 1.316 nan 8.150 nan 0.000 0.455 91 V N -0.466 119.408 119.914 -0.067 0.000 3.099 91 V HA 0.104 4.224 4.120 0.000 0.000 0.356 91 V C 1.492 177.568 176.094 -0.029 0.000 1.364 91 V CA 0.623 62.877 62.300 -0.076 0.000 1.229 91 V CB -0.051 31.807 31.823 0.058 0.000 1.227 91 V HN 0.517 nan 8.190 nan 0.000 0.493 92 E N 2.214 122.403 120.200 -0.018 0.000 2.007 92 E HA -0.063 4.287 4.350 0.000 0.000 0.194 92 E C 0.492 177.191 176.600 0.165 0.000 0.999 92 E CA 1.820 58.241 56.400 0.035 0.000 0.811 92 E CB 0.052 29.780 29.700 0.046 0.000 0.762 92 E HN 0.760 nan 8.360 nan 0.000 0.450 93 Y N -5.227 114.967 120.300 -0.177 0.000 2.774 93 Y HA 0.417 4.967 4.550 0.000 0.000 0.346 93 Y C -1.226 174.528 175.900 -0.244 0.000 1.222 93 Y CA -1.822 56.219 58.100 -0.097 0.000 1.088 93 Y CB 0.371 38.837 38.460 0.011 0.000 1.354 93 Y HN -0.118 nan 8.280 nan 0.000 0.455 94 W N 2.835 124.048 121.300 -0.145 0.000 2.478 94 W HA 0.649 5.309 4.660 -0.000 0.000 0.318 94 W C -1.185 175.091 176.519 -0.404 0.000 1.062 94 W CA -0.779 56.393 57.345 -0.289 0.000 1.210 94 W CB 2.189 31.529 29.460 -0.200 0.000 1.325 94 W HN 0.446 nan 8.180 nan 0.000 0.496 95 V N 1.733 121.445 119.914 -0.336 0.000 3.074 95 V HA 0.428 4.548 4.120 0.000 0.000 0.314 95 V C -0.104 175.820 176.094 -0.283 0.000 1.117 95 V CA -0.950 61.133 62.300 -0.361 0.000 1.014 95 V CB 1.826 33.302 31.823 -0.578 0.000 1.057 95 V HN 0.472 nan 8.190 nan 0.000 0.438 96 S N 1.775 117.356 115.700 -0.199 0.000 2.060 96 S HA 0.277 4.747 4.470 0.000 0.000 0.156 96 S C -0.275 174.274 174.600 -0.085 0.000 1.690 96 S CA -0.479 57.642 58.200 -0.132 0.000 1.238 96 S CB 0.070 63.216 63.200 -0.090 0.000 1.150 96 S HN 1.474 nan 8.310 nan 0.000 0.437 97 V N 2.348 122.186 119.914 -0.126 0.000 2.996 97 V HA 0.043 4.163 4.120 0.000 0.000 0.289 97 V C 0.149 176.271 176.094 0.047 0.000 1.171 97 V CA 0.268 62.585 62.300 0.029 0.000 1.298 97 V CB -1.106 30.734 31.823 0.029 0.000 0.803 97 V HN 0.404 nan 8.190 nan 0.000 0.448 98 V N 4.941 124.900 119.914 0.074 0.000 2.769 98 V HA 0.817 4.937 4.120 0.000 0.000 0.312 98 V C 0.232 176.352 176.094 0.044 0.000 1.058 98 V CA -0.688 61.630 62.300 0.029 0.000 0.952 98 V CB 2.049 33.872 31.823 0.001 0.000 1.019 98 V HN 1.125 nan 8.190 nan 0.000 0.445 99 K N 3.926 124.340 120.400 0.023 0.000 2.433 99 K HA 0.679 4.999 4.320 0.000 0.000 0.252 99 K C -2.837 173.770 176.600 0.012 0.000 1.015 99 K CA -2.354 53.948 56.287 0.026 0.000 0.860 99 K CB 2.099 34.618 32.500 0.031 0.000 1.359 99 K HN 0.222 nan 8.250 nan 0.000 0.452 100 P HA 0.043 nan 4.420 nan 0.000 0.272 100 P C 0.085 177.396 177.300 0.019 0.000 1.243 100 P CA 1.214 64.321 63.100 0.011 0.000 0.803 100 P CB 0.332 32.041 31.700 0.015 0.000 0.974 101 G N -0.887 107.929 108.800 0.026 0.000 2.249 101 G HA2 -0.356 3.604 3.960 0.000 0.000 0.269 101 G HA3 -0.356 3.604 3.960 0.000 0.000 0.269 101 G C 0.586 175.507 174.900 0.036 0.000 0.979 101 G CA 0.851 45.986 45.100 0.059 0.000 0.644 101 G HN 0.682 nan 8.290 nan 0.000 0.546 102 R N -0.179 120.319 120.500 -0.003 0.000 2.784 102 R HA 0.442 4.782 4.340 0.000 0.000 0.266 102 R C 0.062 176.308 176.300 -0.090 0.000 1.044 102 R CA 0.452 56.534 56.100 -0.030 0.000 1.151 102 R CB 0.508 30.784 30.300 -0.039 0.000 1.037 102 R HN 0.319 nan 8.270 nan 0.000 0.478 103 V N 5.744 125.597 119.914 -0.101 0.000 2.349 103 V HA 0.203 4.323 4.120 0.000 0.000 0.284 103 V C 0.495 176.468 176.094 -0.202 0.000 1.014 103 V CA -0.435 61.773 62.300 -0.153 0.000 0.826 103 V CB 1.330 33.092 31.823 -0.101 0.000 1.009 103 V HN 0.883 nan 8.190 nan 0.000 0.431 104 M N 2.997 122.375 119.600 -0.371 0.000 2.552 104 M HA 0.370 4.850 4.480 0.000 0.000 0.264 104 M C -0.225 175.566 176.300 -0.847 0.000 1.159 104 M CA 1.473 56.344 55.300 -0.715 0.000 1.176 104 M CB 0.366 32.312 32.600 -1.089 0.000 1.327 104 M HN 0.469 nan 8.290 nan 0.000 0.481 105 F N 1.230 121.150 119.950 -0.050 0.000 2.598 105 F HA 0.551 5.078 4.527 0.000 0.000 0.327 105 F C -0.579 175.341 175.800 0.200 0.000 1.057 105 F CA -1.298 56.750 58.000 0.081 0.000 0.957 105 F CB 1.424 40.457 39.000 0.055 0.000 1.278 105 F HN -0.024 nan 8.300 nan 0.000 0.484 106 E N 0.000 120.640 120.200 0.734 0.000 3.397 106 E HA 0.377 4.727 4.350 0.000 0.000 0.380 106 E C -1.309 175.622 176.600 0.553 0.000 0.989 106 E CA -0.780 56.008 56.400 0.647 0.000 0.783 106 E CB -0.420 29.482 29.700 0.336 0.000 1.334 106 E HN 0.460 nan 8.360 nan 0.000 0.457 107 V N -0.165 120.015 119.914 0.444 0.000 3.610 107 V HA 1.017 5.137 4.120 0.000 0.000 0.285 107 V C 0.324 176.573 176.094 0.259 0.000 1.012 107 V CA -0.307 62.200 62.300 0.346 0.000 0.975 107 V CB 1.122 33.094 31.823 0.248 0.000 1.247 107 V HN 1.362 nan 8.190 nan 0.000 0.424 108 A N -1.555 121.360 122.820 0.159 0.000 2.530 108 A HA 0.719 5.039 4.320 0.000 0.000 0.297 108 A C 0.345 177.923 177.584 -0.009 0.000 1.059 108 A CA 0.331 52.416 52.037 0.080 0.000 0.782 108 A CB 0.663 19.743 19.000 0.133 0.000 1.301 108 A HN 2.608 nan 8.150 nan 0.000 0.394 109 G N 0.360 109.142 108.800 -0.031 0.000 2.420 109 G HA2 -0.045 3.915 3.960 0.000 0.000 0.221 109 G HA3 -0.045 3.915 3.960 0.000 0.000 0.221 109 G C 0.721 175.583 174.900 -0.063 0.000 1.117 109 G CA 0.478 45.546 45.100 -0.054 0.000 0.657 109 G HN 2.295 nan 8.290 nan 0.000 0.512 110 V N 1.532 121.374 119.914 -0.120 0.000 2.614 110 V HA 0.635 4.755 4.120 0.000 0.000 0.291 110 V C 1.254 177.368 176.094 0.033 0.000 1.049 110 V CA 0.158 62.377 62.300 -0.135 0.000 1.038 110 V CB 0.626 32.207 31.823 -0.404 0.000 0.980 110 V HN 1.725 nan 8.190 nan 0.000 0.481 111 T N 0.785 115.354 114.554 0.026 0.000 2.882 111 T HA -0.108 4.242 4.350 0.000 0.000 0.330 111 T C 0.966 175.703 174.700 0.062 0.000 1.075 111 T CA 1.199 63.345 62.100 0.077 0.000 1.129 111 T CB 0.295 69.180 68.868 0.027 0.000 1.071 111 T HN 1.127 nan 8.240 nan 0.000 0.531 112 E N 1.682 121.916 120.200 0.057 0.000 2.019 112 E HA -0.254 4.096 4.350 0.000 0.000 0.208 112 E C 1.929 178.405 176.600 -0.207 0.000 1.030 112 E CA 2.405 58.662 56.400 -0.239 0.000 0.856 112 E CB -0.713 28.946 29.700 -0.069 0.000 0.781 112 E HN 0.928 nan 8.360 nan 0.000 0.471 113 E N 0.214 120.369 120.200 -0.074 0.000 2.065 113 E HA -0.248 4.102 4.350 0.000 0.000 0.201 113 E C 1.842 178.453 176.600 0.019 0.000 1.016 113 E CA 1.985 58.369 56.400 -0.026 0.000 0.818 113 E CB -0.483 29.223 29.700 0.010 0.000 0.749 113 E HN 0.344 nan 8.360 nan 0.000 0.453 114 Q N -0.780 119.042 119.800 0.036 0.000 2.591 114 Q HA -0.013 4.327 4.340 0.000 0.000 0.219 114 Q C 0.918 177.023 176.000 0.176 0.000 0.981 114 Q CA 1.010 56.877 55.803 0.107 0.000 0.945 114 Q CB 0.146 28.893 28.738 0.015 0.000 0.985 114 Q HN 0.444 nan 8.270 nan 0.000 0.542 115 A N -0.259 122.576 122.820 0.024 0.000 1.933 115 A HA 0.075 4.395 4.320 0.000 0.000 0.198 115 A C 0.737 178.213 177.584 -0.180 0.000 1.617 115 A CA -0.144 51.836 52.037 -0.094 0.000 1.039 115 A CB 0.449 19.266 19.000 -0.305 0.000 1.066 115 A HN -0.043 nan 8.150 nan 0.000 0.484 116 K N 1.136 121.450 120.400 -0.143 0.000 2.081 116 K HA 0.214 4.535 4.320 0.000 0.000 0.230 116 K C 0.056 176.642 176.600 -0.025 0.000 1.199 116 K CA 0.803 57.054 56.287 -0.060 0.000 1.130 116 K CB 0.598 33.061 32.500 -0.060 0.000 1.386 116 K HN 0.602 nan 8.250 nan 0.000 0.280 117 E N -0.193 119.977 120.200 -0.050 0.000 1.257 117 E HA -0.013 4.337 4.350 0.000 0.000 0.215 117 E C 0.928 177.355 176.600 -0.287 0.000 1.056 117 E CA 0.823 57.139 56.400 -0.139 0.000 1.083 117 E CB -1.026 28.601 29.700 -0.122 0.000 4.721 117 E HN 0.208 nan 8.360 nan 0.000 0.671 118 A N 0.478 123.146 122.820 -0.253 0.000 2.121 118 A HA 0.136 4.456 4.320 0.000 0.000 0.218 118 A C 1.864 179.331 177.584 -0.196 0.000 1.154 118 A CA 1.242 53.075 52.037 -0.341 0.000 0.679 118 A CB -0.637 18.184 19.000 -0.298 0.000 0.795 118 A HN 0.325 nan 8.150 nan 0.000 0.458 119 F N -1.760 118.108 119.950 -0.136 0.000 2.298 119 F HA 0.080 4.607 4.527 -0.000 0.000 0.282 119 F C 2.434 178.163 175.800 -0.120 0.000 1.045 119 F CA 0.247 58.176 58.000 -0.118 0.000 1.280 119 F CB -0.192 38.786 39.000 -0.037 0.000 1.114 119 F HN 0.077 nan 8.300 nan 0.000 0.546 120 R N 1.248 121.824 120.500 0.127 0.000 2.196 120 R HA -0.278 4.062 4.340 0.000 0.000 0.244 120 R C 2.057 178.391 176.300 0.056 0.000 1.121 120 R CA 2.346 58.473 56.100 0.045 0.000 0.930 120 R CB -0.986 29.343 30.300 0.048 0.000 0.890 120 R HN 0.299 nan 8.270 nan 0.000 0.435 121 L N -0.294 120.957 121.223 0.046 0.000 1.956 121 L HA -0.246 4.094 4.340 0.000 0.000 0.216 121 L C 2.753 179.637 176.870 0.023 0.000 1.073 121 L CA 1.672 56.548 54.840 0.060 0.000 0.762 121 L CB -0.878 41.126 42.059 -0.092 0.000 0.889 121 L HN 0.411 nan 8.230 nan 0.000 0.433 122 A N 0.384 123.167 122.820 -0.062 0.000 2.054 122 A HA -0.230 4.090 4.320 0.000 0.000 0.223 122 A C 2.347 179.895 177.584 -0.061 0.000 1.169 122 A CA 2.082 54.047 52.037 -0.121 0.000 0.655 122 A CB -1.400 17.433 19.000 -0.278 0.000 0.812 122 A HN 0.572 nan 8.150 nan 0.000 0.462 123 G N -1.436 107.329 108.800 -0.059 0.000 2.404 123 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 123 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 123 G C 1.257 176.085 174.900 -0.121 0.000 1.174 123 G CA 1.090 46.125 45.100 -0.108 0.000 0.780 123 G HN 0.744 nan 8.290 nan 0.000 0.537 124 H N 0.790 119.850 119.070 -0.017 0.000 2.539 124 H HA -0.025 4.531 4.556 0.000 0.000 0.292 124 H C 1.753 177.076 175.328 -0.008 0.000 1.069 124 H CA 1.391 57.430 56.048 -0.014 0.000 1.244 124 H CB 0.361 30.108 29.762 -0.024 0.000 1.365 124 H HN 0.388 nan 8.280 nan 0.000 0.575 125 K N 0.259 120.703 120.400 0.074 0.000 2.537 125 K HA 0.160 4.480 4.320 0.000 0.000 0.206 125 K C -0.666 175.967 176.600 0.054 0.000 1.041 125 K CA -0.007 56.315 56.287 0.059 0.000 1.090 125 K CB 0.338 32.863 32.500 0.042 0.000 0.833 125 K HN 0.194 nan 8.250 nan 0.000 0.493 126 L N 1.604 122.853 121.223 0.042 0.000 2.317 126 L HA 0.359 4.699 4.340 0.000 0.000 0.281 126 L C -1.639 175.253 176.870 0.037 0.000 1.024 126 L CA -2.141 52.729 54.840 0.050 0.000 0.810 126 L CB 1.817 43.907 42.059 0.052 0.000 1.240 126 L HN -0.190 nan 8.230 nan 0.000 0.427 127 P HA -0.001 nan 4.420 nan 0.000 0.237 127 P C -0.470 176.841 177.300 0.019 0.000 1.178 127 P CA 0.647 63.769 63.100 0.037 0.000 0.766 127 P CB 0.056 31.788 31.700 0.053 0.000 0.876 128 I N -5.378 115.201 120.570 0.014 0.000 3.108 128 I HA 0.449 4.619 4.170 0.000 0.000 0.312 128 I C -0.678 175.429 176.117 -0.016 0.000 1.095 128 I CA -1.709 59.591 61.300 -0.000 0.000 1.000 128 I CB 1.074 39.076 38.000 0.003 0.000 1.229 128 I HN -0.370 nan 8.210 nan 0.000 0.454 129 Q N 1.575 121.361 119.800 -0.022 0.000 2.267 129 Q HA 0.587 4.927 4.340 0.000 0.000 0.255 129 Q C -0.350 175.626 176.000 -0.040 0.000 0.923 129 Q CA -0.556 55.225 55.803 -0.036 0.000 0.925 129 Q CB 1.425 30.146 28.738 -0.029 0.000 1.195 129 Q HN 0.889 nan 8.270 nan 0.000 0.417 130 T N -0.992 113.528 114.554 -0.056 0.000 2.807 130 T HA 0.785 5.135 4.350 0.000 0.000 0.277 130 T C -0.920 173.741 174.700 -0.066 0.000 1.006 130 T CA -1.069 60.990 62.100 -0.069 0.000 1.006 130 T CB 1.590 70.402 68.868 -0.093 0.000 1.274 130 T HN 0.651 nan 8.240 nan 0.000 0.569 131 K N -0.100 120.253 120.400 -0.078 0.000 2.569 131 K HA 0.470 4.790 4.320 0.000 0.000 0.259 131 K C -1.253 175.309 176.600 -0.064 0.000 0.932 131 K CA -0.843 55.415 56.287 -0.048 0.000 0.833 131 K CB 1.852 34.343 32.500 -0.016 0.000 1.340 131 K HN 0.688 nan 8.250 nan 0.000 0.429 132 M N 3.522 123.115 119.600 -0.011 0.000 2.217 132 M HA 0.185 4.665 4.480 0.000 0.000 0.354 132 M C -0.349 175.984 176.300 0.056 0.000 1.225 132 M CA -0.443 54.882 55.300 0.042 0.000 1.137 132 M CB 1.048 33.753 32.600 0.174 0.000 1.576 132 M HN 0.619 nan 8.290 nan 0.000 0.461 133 V N 2.625 122.565 119.914 0.043 0.000 3.019 133 V HA 0.652 4.772 4.120 0.000 0.000 0.317 133 V C -0.129 176.074 176.094 0.182 0.000 1.094 133 V CA -0.606 61.728 62.300 0.057 0.000 1.000 133 V CB 1.802 33.482 31.823 -0.237 0.000 1.060 133 V HN 1.021 nan 8.190 nan 0.000 0.443 134 K N 1.779 122.316 120.400 0.228 0.000 2.446 134 K HA 0.553 4.873 4.320 0.000 0.000 0.238 134 K C 0.619 177.312 176.600 0.155 0.000 1.193 134 K CA -0.606 55.834 56.287 0.255 0.000 0.782 134 K CB 0.680 33.344 32.500 0.274 0.000 1.506 134 K HN 0.636 nan 8.250 nan 0.000 0.417 135 R N -0.373 120.212 120.500 0.142 0.000 3.407 135 R HA 0.127 4.467 4.340 0.000 0.000 0.249 135 R C -0.753 175.570 176.300 0.037 0.000 1.359 135 R CA -0.552 55.588 56.100 0.066 0.000 1.012 135 R CB 0.677 31.020 30.300 0.071 0.000 1.511 135 R HN 0.291 nan 8.270 nan 0.000 0.474 136 E N -0.251 119.972 120.200 0.039 0.000 3.628 136 E HA -0.126 4.224 4.350 0.000 0.000 0.309 136 E C -1.380 175.095 176.600 -0.209 0.000 0.839 136 E CA 0.527 57.010 56.400 0.139 0.000 1.123 136 E CB -1.228 28.538 29.700 0.110 0.000 1.568 136 E HN 0.248 nan 8.360 nan 0.000 0.440 137 V N 2.134 121.643 119.914 -0.675 0.000 2.352 137 V HA 0.189 4.309 4.120 0.000 0.000 0.253 137 V C -0.248 175.215 176.094 -1.053 0.000 1.083 137 V CA 0.444 62.363 62.300 -0.635 0.000 0.993 137 V CB -0.475 31.154 31.823 -0.324 0.000 1.111 137 V HN 0.219 nan 8.190 nan 0.000 0.490 138 Y N 2.385 122.659 120.300 -0.042 0.000 2.544 138 Y HA 0.386 4.936 4.550 -0.000 0.000 0.347 138 Y C 0.249 176.125 175.900 -0.039 0.000 1.089 138 Y CA -0.985 57.092 58.100 -0.038 0.000 1.230 138 Y CB 0.709 39.148 38.460 -0.035 0.000 1.101 138 Y HN 0.488 nan 8.280 nan 0.000 0.641 139 D N 0.793 121.214 120.400 0.035 0.000 2.589 139 D HA 0.063 4.703 4.640 0.000 0.000 0.262 139 D C 0.245 176.560 176.300 0.025 0.000 1.410 139 D CA 0.596 54.606 54.000 0.018 0.000 1.044 139 D CB 0.264 41.056 40.800 -0.013 0.000 1.016 139 D HN 0.577 nan 8.370 nan 0.000 0.349 140 E N -0.002 120.203 120.200 0.009 0.000 2.244 140 E HA 0.766 5.116 4.350 0.000 0.000 0.266 140 E C -1.033 175.566 176.600 -0.002 0.000 0.914 140 E CA -1.187 55.218 56.400 0.007 0.000 0.794 140 E CB 2.768 32.469 29.700 0.002 0.000 1.210 140 E HN 0.217 nan 8.360 nan 0.000 0.414 141 A N 0.000 122.819 122.820 -0.002 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 141 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486