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 3cf5_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 0.000 176.332 176.600 -0.447 0.000 0.988 6 K CA 0.000 56.143 56.287 -0.240 0.000 0.838 6 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 7 R N 1.296 121.620 120.500 -0.293 0.000 2.536 7 R HA 0.305 4.645 4.340 0.000 0.000 0.279 7 R C -0.482 175.695 176.300 -0.205 0.000 1.001 7 R CA -0.294 55.507 56.100 -0.498 0.000 1.027 7 R CB 1.591 31.581 30.300 -0.517 0.000 1.096 7 R HN 0.455 nan 8.270 nan 0.000 0.502 8 T N -0.749 113.634 114.554 -0.285 0.000 2.904 8 T HA 0.127 4.477 4.350 0.000 0.000 0.290 8 T C 0.851 175.481 174.700 -0.117 0.000 1.018 8 T CA -0.526 61.632 62.100 0.097 0.000 1.075 8 T CB 0.945 69.860 68.868 0.078 0.000 0.986 8 T HN 0.544 nan 8.240 nan 0.000 0.523 9 K N 0.909 121.287 120.400 -0.037 0.000 2.217 9 K HA 0.168 4.488 4.320 0.000 0.000 0.202 9 K C 0.002 176.668 176.600 0.110 0.000 1.051 9 K CA 0.584 56.866 56.287 -0.008 0.000 0.952 9 K CB 0.004 32.501 32.500 -0.006 0.000 0.736 9 K HN 0.562 nan 8.250 nan 0.000 0.453 10 F N -0.867 119.034 119.950 -0.083 0.000 2.807 10 F HA 0.402 4.929 4.527 0.000 0.000 0.316 10 F C -0.762 175.026 175.800 -0.021 0.000 1.162 10 F CA -1.159 56.813 58.000 -0.047 0.000 0.910 10 F CB 1.109 40.085 39.000 -0.040 0.000 1.314 10 F HN -0.325 nan 8.300 nan 0.000 0.454 11 R N 1.643 121.862 120.500 -0.467 0.000 4.683 11 R HA 0.187 4.527 4.340 0.000 0.000 0.155 11 R C -0.292 175.776 176.300 -0.387 0.000 0.840 11 R CA 0.371 56.243 56.100 -0.380 0.000 0.528 11 R CB 0.027 30.282 30.300 -0.075 0.000 1.925 11 R HN 0.740 nan 8.270 nan 0.000 0.344 12 K N -0.290 120.009 120.400 -0.169 0.000 2.431 12 K HA 0.267 4.587 4.320 0.000 0.000 0.213 12 K C 0.857 177.397 176.600 -0.100 0.000 1.258 12 K CA 1.041 57.255 56.287 -0.122 0.000 0.845 12 K CB 0.883 33.345 32.500 -0.063 0.000 1.498 12 K HN 0.385 nan 8.250 nan 0.000 0.451 13 Q N -3.020 116.719 119.800 -0.103 0.000 7.950 13 Q HA 0.000 4.340 4.340 0.000 0.000 0.369 13 Q C -0.776 174.920 176.000 -0.507 0.000 0.943 13 Q CA 0.053 55.658 55.803 -0.330 0.000 0.540 13 Q CB 0.056 28.485 28.738 -0.515 0.000 0.158 13 Q HN 0.131 nan 8.270 nan 0.000 0.899 14 F N -0.399 119.545 119.950 -0.009 0.000 2.979 14 F HA 0.748 5.275 4.527 0.000 0.000 0.370 14 F C 0.652 176.430 175.800 -0.038 0.000 1.320 14 F CA -0.414 57.561 58.000 -0.041 0.000 1.095 14 F CB 0.983 39.963 39.000 -0.033 0.000 1.553 14 F HN -0.044 nan 8.300 nan 0.000 0.493 15 R N -1.679 118.943 120.500 0.202 0.000 3.921 15 R HA 0.547 4.887 4.340 0.000 0.000 0.255 15 R C -0.858 175.480 176.300 0.062 0.000 0.937 15 R CA -0.321 55.832 56.100 0.088 0.000 0.749 15 R CB 0.783 31.103 30.300 0.033 0.000 1.816 15 R HN 0.833 nan 8.270 nan 0.000 0.395 16 G N -0.228 108.610 108.800 0.063 0.000 3.039 16 G HA2 0.662 4.622 3.960 0.000 0.000 0.202 16 G HA3 0.662 4.622 3.960 0.000 0.000 0.202 16 G C -1.708 173.283 174.900 0.151 0.000 1.151 16 G CA -0.553 44.597 45.100 0.084 0.000 0.836 16 G HN 0.617 nan 8.290 nan 0.000 0.598 17 R N -1.737 118.858 120.500 0.159 0.000 2.979 17 R HA 0.614 4.954 4.340 0.000 0.000 0.245 17 R C -1.415 174.980 176.300 0.158 0.000 1.104 17 R CA -0.704 55.548 56.100 0.252 0.000 1.056 17 R CB 0.620 31.119 30.300 0.331 0.000 1.265 17 R HN 0.835 nan 8.270 nan 0.000 0.470 18 M N 1.554 121.251 119.600 0.161 0.000 3.069 18 M HA 0.476 4.956 4.480 0.000 0.000 0.274 18 M C -1.793 174.567 176.300 0.100 0.000 1.146 18 M CA -0.424 54.934 55.300 0.096 0.000 0.807 18 M CB 2.889 35.530 32.600 0.069 0.000 1.621 18 M HN 0.859 nan 8.290 nan 0.000 0.521 19 T N 0.292 114.884 114.554 0.063 0.000 2.853 19 T HA 0.822 5.172 4.350 0.000 0.000 0.311 19 T C -1.204 173.520 174.700 0.039 0.000 1.307 19 T CA -0.173 61.962 62.100 0.059 0.000 1.019 19 T CB 2.211 71.114 68.868 0.058 0.000 1.264 19 T HN 0.941 nan 8.240 nan 0.000 0.497 20 G N 1.457 110.281 108.800 0.039 0.000 2.733 20 G HA2 0.509 4.469 3.960 0.000 0.000 0.297 20 G HA3 0.509 4.469 3.960 0.000 0.000 0.297 20 G C -1.257 173.662 174.900 0.031 0.000 1.452 20 G CA -0.816 44.302 45.100 0.030 0.000 0.940 20 G HN 0.848 nan 8.290 nan 0.000 0.547 21 D N 1.341 121.757 120.400 0.026 0.000 2.390 21 D HA 0.350 4.990 4.640 0.000 0.000 0.236 21 D C 0.964 177.281 176.300 0.028 0.000 1.189 21 D CA 0.492 54.508 54.000 0.027 0.000 0.887 21 D CB 1.296 42.111 40.800 0.025 0.000 1.198 21 D HN 0.895 nan 8.370 nan 0.000 0.444 22 A N 1.504 124.340 122.820 0.027 0.000 2.671 22 A HA -0.148 4.172 4.320 0.000 0.000 0.227 22 A C 1.059 178.660 177.584 0.028 0.000 1.122 22 A CA 1.318 53.371 52.037 0.026 0.000 0.846 22 A CB -0.020 18.997 19.000 0.029 0.000 1.001 22 A HN 0.880 nan 8.150 nan 0.000 0.506 23 K N 0.146 120.562 120.400 0.026 0.000 2.658 23 K HA 0.199 4.519 4.320 0.000 0.000 0.202 23 K C 0.808 177.425 176.600 0.028 0.000 1.563 23 K CA 0.679 56.982 56.287 0.027 0.000 1.129 23 K CB 0.494 33.008 32.500 0.023 0.000 1.507 23 K HN 0.955 nan 8.250 nan 0.000 0.581 24 G N 0.764 109.579 108.800 0.025 0.000 4.864 24 G HA2 0.328 4.288 3.960 0.000 0.000 0.280 24 G HA3 0.328 4.288 3.960 0.000 0.000 0.280 24 G C -0.372 174.542 174.900 0.024 0.000 1.239 24 G CA -0.204 44.912 45.100 0.026 0.000 0.951 24 G HN 0.190 nan 8.290 nan 0.000 0.583 25 G N 0.242 109.060 108.800 0.030 0.000 3.986 25 G HA2 0.374 4.334 3.960 0.000 0.000 0.343 25 G HA3 0.374 4.334 3.960 0.000 0.000 0.343 25 G C 0.182 175.120 174.900 0.063 0.000 1.413 25 G CA -0.234 44.876 45.100 0.017 0.000 1.143 25 G HN 0.147 nan 8.290 nan 0.000 0.488 26 D N 0.771 121.219 120.400 0.080 0.000 1.359 26 D HA -0.170 4.470 4.640 0.000 0.000 0.374 26 D C 0.300 176.756 176.300 0.260 0.000 1.597 26 D CA 1.435 55.515 54.000 0.133 0.000 1.303 26 D CB 0.260 41.123 40.800 0.105 0.000 2.553 26 D HN 0.317 nan 8.370 nan 0.000 0.775 27 Y N -2.337 117.956 120.300 -0.012 0.000 2.035 27 Y HA 0.099 4.649 4.550 0.000 0.000 0.227 27 Y C -0.431 175.457 175.900 -0.020 0.000 1.708 27 Y CA -0.469 57.620 58.100 -0.019 0.000 1.022 27 Y CB 0.021 38.450 38.460 -0.051 0.000 4.222 27 Y HN -0.026 nan 8.280 nan 0.000 0.218 28 V N 2.145 122.147 119.914 0.147 0.000 2.953 28 V HA 0.305 4.425 4.120 0.000 0.000 0.304 28 V C -0.105 176.003 176.094 0.022 0.000 1.138 28 V CA 1.187 63.502 62.300 0.023 0.000 1.266 28 V CB -0.210 31.557 31.823 -0.094 0.000 0.923 28 V HN 0.940 nan 8.190 nan 0.000 0.505 29 A N 3.684 126.522 122.820 0.031 0.000 2.015 29 A HA 0.489 4.809 4.320 0.000 0.000 0.261 29 A C -0.323 177.365 177.584 0.174 0.000 0.944 29 A CA -0.255 51.809 52.037 0.045 0.000 0.744 29 A CB -0.541 18.602 19.000 0.240 0.000 0.796 29 A HN 1.287 nan 8.150 nan 0.000 0.335 30 F N -0.647 119.121 119.950 -0.303 0.000 2.705 30 F HA -0.191 4.336 4.527 0.000 0.000 0.413 30 F C 1.146 176.597 175.800 -0.581 0.000 0.588 30 F CA 2.181 59.790 58.000 -0.653 0.000 1.187 30 F CB -1.246 36.982 39.000 -1.287 0.000 1.737 30 F HN 1.955 nan 8.300 nan 0.000 0.285 31 G N -0.681 108.044 108.800 -0.126 0.000 2.600 31 G HA2 0.512 4.473 3.960 0.000 0.000 0.293 31 G HA3 0.512 4.473 3.960 0.000 0.000 0.293 31 G C -0.610 174.254 174.900 -0.060 0.000 1.408 31 G CA -0.014 45.054 45.100 -0.053 0.000 0.782 31 G HN -0.014 nan 8.290 nan 0.000 0.482 32 D N -1.493 118.839 120.400 -0.114 0.000 2.380 32 D HA 0.212 4.852 4.640 0.000 0.000 0.212 32 D C -0.385 175.705 176.300 -0.350 0.000 1.021 32 D CA 0.724 54.546 54.000 -0.297 0.000 0.884 32 D CB 0.426 40.913 40.800 -0.521 0.000 1.001 32 D HN 0.221 nan 8.370 nan 0.000 0.506 33 Y N 0.019 120.354 120.300 0.058 0.000 2.499 33 Y HA 0.701 5.251 4.550 0.000 0.000 0.347 33 Y C 0.525 176.531 175.900 0.178 0.000 0.987 33 Y CA -1.475 56.666 58.100 0.067 0.000 1.044 33 Y CB 2.570 41.007 38.460 -0.039 0.000 1.245 33 Y HN -0.096 nan 8.280 nan 0.000 0.461 34 G N 1.388 110.468 108.800 0.468 0.000 2.720 34 G HA2 0.519 4.479 3.960 0.000 0.000 0.295 34 G HA3 0.519 4.479 3.960 0.000 0.000 0.295 34 G C -2.607 172.617 174.900 0.542 0.000 1.437 34 G CA -0.716 44.695 45.100 0.518 0.000 0.886 34 G HN 0.455 nan 8.290 nan 0.000 0.509 35 L N 0.844 122.219 121.223 0.253 0.000 2.325 35 L HA 0.834 5.174 4.340 0.000 0.000 0.278 35 L C -0.590 176.198 176.870 -0.137 0.000 1.023 35 L CA -1.041 53.732 54.840 -0.110 0.000 0.811 35 L CB 1.297 42.878 42.059 -0.796 0.000 1.249 35 L HN 0.449 nan 8.230 nan 0.000 0.431 36 I N 3.999 124.502 120.570 -0.112 0.000 2.498 36 I HA 0.568 4.738 4.170 0.000 0.000 0.290 36 I C -0.220 175.850 176.117 -0.078 0.000 1.032 36 I CA -0.840 60.380 61.300 -0.133 0.000 1.073 36 I CB 2.028 39.929 38.000 -0.165 0.000 1.251 36 I HN 0.776 nan 8.210 nan 0.000 0.426 37 A N 6.675 129.449 122.820 -0.077 0.000 2.366 37 A HA 0.557 4.877 4.320 0.000 0.000 0.272 37 A C 0.211 177.782 177.584 -0.022 0.000 1.135 37 A CA -0.166 51.845 52.037 -0.044 0.000 0.804 37 A CB 0.262 19.235 19.000 -0.045 0.000 1.064 37 A HN 0.843 nan 8.150 nan 0.000 0.499 38 M N 1.486 121.080 119.600 -0.011 0.000 2.655 38 M HA 0.266 4.746 4.480 0.000 0.000 0.311 38 M C -0.267 176.033 176.300 0.001 0.000 1.229 38 M CA 0.643 55.944 55.300 0.001 0.000 0.972 38 M CB 0.055 32.658 32.600 0.006 0.000 1.366 38 M HN 0.808 nan 8.290 nan 0.000 0.500 39 E N 0.048 120.248 120.200 -0.000 0.000 2.380 39 E HA 0.279 4.629 4.350 0.000 0.000 0.281 39 E C -2.733 173.871 176.600 0.007 0.000 0.999 39 E CA -1.875 54.525 56.400 0.000 0.000 0.800 39 E CB 2.467 32.163 29.700 -0.007 0.000 1.228 39 E HN -0.147 nan 8.360 nan 0.000 0.436 40 P HA 0.161 nan 4.420 nan 0.000 0.269 40 P C -1.300 176.014 177.300 0.024 0.000 1.263 40 P CA 0.311 63.425 63.100 0.023 0.000 0.813 40 P CB 0.644 32.351 31.700 0.012 0.000 0.868 41 A N 2.837 125.700 122.820 0.071 0.000 2.548 41 A HA 0.808 5.128 4.320 0.000 0.000 0.282 41 A C -1.809 175.962 177.584 0.311 0.000 1.288 41 A CA -0.475 51.619 52.037 0.095 0.000 0.748 41 A CB 1.009 20.044 19.000 0.058 0.000 1.339 41 A HN 0.318 nan 8.150 nan 0.000 0.475 42 W N 0.938 122.215 121.300 -0.039 0.000 2.453 42 W HA 0.494 5.154 4.660 0.000 0.000 0.310 42 W C -0.965 175.499 176.519 -0.091 0.000 1.000 42 W CA -1.263 56.047 57.345 -0.060 0.000 1.367 42 W CB 1.080 30.510 29.460 -0.050 0.000 1.269 42 W HN 0.308 nan 8.180 nan 0.000 0.418 43 I N 4.113 124.729 120.570 0.075 0.000 2.436 43 I HA 0.037 4.207 4.170 0.000 0.000 0.289 43 I C 0.542 176.596 176.117 -0.105 0.000 1.083 43 I CA -0.780 60.514 61.300 -0.009 0.000 1.372 43 I CB 0.020 38.002 38.000 -0.030 0.000 1.408 43 I HN 0.105 nan 8.210 nan 0.000 0.516 44 K N 4.172 124.495 120.400 -0.129 0.000 2.322 44 K HA 0.092 4.412 4.320 0.000 0.000 0.283 44 K C 1.422 177.929 176.600 -0.154 0.000 1.042 44 K CA -0.058 56.072 56.287 -0.260 0.000 0.958 44 K CB 0.748 33.090 32.500 -0.262 0.000 0.984 44 K HN 0.668 nan 8.250 nan 0.000 0.473 45 S N 2.453 118.055 115.700 -0.163 0.000 2.372 45 S HA -0.325 4.145 4.470 0.000 0.000 0.227 45 S C 1.465 176.032 174.600 -0.055 0.000 1.044 45 S CA 1.904 60.036 58.200 -0.114 0.000 1.050 45 S CB -0.739 62.400 63.200 -0.101 0.000 0.901 45 S HN 0.803 nan 8.310 nan 0.000 0.447 46 N N 1.624 120.307 118.700 -0.029 0.000 2.609 46 N HA -0.115 4.625 4.740 0.000 0.000 0.190 46 N C 1.316 176.826 175.510 0.001 0.000 1.157 46 N CA 0.935 53.987 53.050 0.004 0.000 0.918 46 N CB -0.552 37.959 38.487 0.041 0.000 0.978 46 N HN 0.710 nan 8.380 nan 0.000 0.448 47 Q N -0.691 119.102 119.800 -0.011 0.000 2.282 47 Q HA 0.318 4.658 4.340 0.000 0.000 0.206 47 Q C 1.171 177.183 176.000 0.020 0.000 0.878 47 Q CA 0.007 55.812 55.803 0.003 0.000 0.944 47 Q CB 0.470 29.209 28.738 0.002 0.000 1.100 47 Q HN 0.487 nan 8.270 nan 0.000 0.509 48 I N 0.259 120.842 120.570 0.022 0.000 2.512 48 I HA -0.108 4.062 4.170 0.000 0.000 0.247 48 I C 2.075 178.215 176.117 0.038 0.000 1.094 48 I CA 0.390 61.736 61.300 0.077 0.000 1.427 48 I CB 0.102 38.133 38.000 0.052 0.000 1.149 48 I HN 0.101 nan 8.210 nan 0.000 0.438 49 E N 1.457 121.664 120.200 0.011 0.000 2.114 49 E HA -0.278 4.072 4.350 0.000 0.000 0.199 49 E C 2.259 178.848 176.600 -0.019 0.000 1.008 49 E CA 1.689 58.089 56.400 -0.000 0.000 0.810 49 E CB -0.298 29.402 29.700 -0.001 0.000 0.739 49 E HN 0.474 nan 8.360 nan 0.000 0.456 50 A N 0.502 123.311 122.820 -0.020 0.000 2.032 50 A HA -0.238 4.082 4.320 0.000 0.000 0.221 50 A C 2.543 180.080 177.584 -0.078 0.000 1.165 50 A CA 1.746 53.761 52.037 -0.036 0.000 0.645 50 A CB -0.680 18.307 19.000 -0.022 0.000 0.807 50 A HN 0.365 nan 8.150 nan 0.000 0.453 51 C N -2.150 117.085 119.300 -0.109 0.000 3.047 51 C HA 0.124 4.584 4.460 0.000 0.000 0.286 51 C C 2.566 177.425 174.990 -0.218 0.000 1.337 51 C CA 0.399 59.267 59.018 -0.251 0.000 1.696 51 C CB -0.984 26.466 27.740 -0.483 0.000 2.160 51 C HN 0.709 nan 8.230 nan 0.000 0.545 52 R N 1.502 121.918 120.500 -0.141 0.000 2.248 52 R HA -0.255 4.085 4.340 0.000 0.000 0.236 52 R C 1.894 178.149 176.300 -0.075 0.000 1.111 52 R CA 2.637 58.701 56.100 -0.061 0.000 0.894 52 R CB -1.173 29.136 30.300 0.014 0.000 0.905 52 R HN 0.638 nan 8.270 nan 0.000 0.426 53 I N 0.260 120.797 120.570 -0.055 0.000 2.113 53 I HA -0.329 3.841 4.170 0.000 0.000 0.242 53 I C 2.673 178.744 176.117 -0.077 0.000 1.064 53 I CA 1.710 62.980 61.300 -0.049 0.000 1.320 53 I CB -0.738 37.241 38.000 -0.034 0.000 1.028 53 I HN 0.085 nan 8.210 nan 0.000 0.406 54 V N 0.971 120.826 119.914 -0.099 0.000 2.219 54 V HA -0.371 3.749 4.120 0.000 0.000 0.248 54 V C 2.629 178.624 176.094 -0.165 0.000 1.053 54 V CA 2.513 64.743 62.300 -0.117 0.000 1.009 54 V CB -0.480 31.266 31.823 -0.128 0.000 0.636 54 V HN 0.383 nan 8.190 nan 0.000 0.445 55 M N -0.690 118.778 119.600 -0.220 0.000 2.103 55 M HA -0.261 4.219 4.480 0.000 0.000 0.255 55 M C 2.333 178.372 176.300 -0.435 0.000 1.074 55 M CA 2.338 57.425 55.300 -0.356 0.000 1.090 55 M CB -0.655 31.779 32.600 -0.277 0.000 1.325 55 M HN 0.412 nan 8.290 nan 0.000 0.403 56 S N 0.105 115.691 115.700 -0.190 0.000 2.444 56 S HA -0.181 4.289 4.470 0.000 0.000 0.225 56 S C 1.706 176.269 174.600 -0.062 0.000 1.042 56 S CA 1.269 59.428 58.200 -0.068 0.000 1.132 56 S CB -0.494 62.704 63.200 -0.004 0.000 1.099 56 S HN 0.385 nan 8.310 nan 0.000 0.417 57 R N 0.585 121.061 120.500 -0.039 0.000 2.261 57 R HA -0.256 4.084 4.340 0.000 0.000 0.252 57 R C 2.043 178.371 176.300 0.047 0.000 1.116 57 R CA 2.341 58.442 56.100 0.003 0.000 0.942 57 R CB -1.677 28.617 30.300 -0.010 0.000 0.932 57 R HN 0.559 nan 8.270 nan 0.000 0.441 58 H N -0.166 118.810 119.070 -0.157 0.000 2.457 58 H HA 0.068 4.624 4.556 0.000 0.000 0.297 58 H C 0.373 175.779 175.328 0.129 0.000 1.092 58 H CA 0.937 56.924 56.048 -0.102 0.000 1.309 58 H CB -0.114 29.508 29.762 -0.233 0.000 1.382 58 H HN 0.110 nan 8.280 nan 0.000 0.535 59 F N -1.533 118.414 119.950 -0.004 0.000 2.450 59 F HA 0.312 4.839 4.527 0.000 0.000 0.328 59 F C 1.318 177.100 175.800 -0.030 0.000 1.068 59 F CA -1.199 56.767 58.000 -0.056 0.000 1.007 59 F CB 1.347 40.344 39.000 -0.005 0.000 1.251 59 F HN -0.190 nan 8.300 nan 0.000 0.492 60 R N 0.008 120.607 120.500 0.165 0.000 2.144 60 R HA 0.290 4.631 4.340 0.000 0.000 0.195 60 R C 0.193 176.540 176.300 0.078 0.000 1.077 60 R CA 0.648 56.800 56.100 0.088 0.000 1.120 60 R CB 0.337 30.661 30.300 0.041 0.000 1.060 60 R HN 0.567 nan 8.270 nan 0.000 0.520 61 R N -2.843 117.688 120.500 0.052 0.000 3.315 61 R HA 0.489 4.829 4.340 0.000 0.000 0.239 61 R C 0.377 176.683 176.300 0.009 0.000 1.532 61 R CA -0.372 55.749 56.100 0.034 0.000 1.033 61 R CB 0.416 30.724 30.300 0.013 0.000 1.586 61 R HN 0.239 nan 8.270 nan 0.000 0.512 62 G N -0.243 108.555 108.800 -0.003 0.000 2.507 62 G HA2 -0.352 3.609 3.960 0.000 0.000 0.240 62 G HA3 -0.352 3.609 3.960 0.000 0.000 0.240 62 G C 0.849 175.755 174.900 0.009 0.000 1.119 62 G CA 0.810 45.897 45.100 -0.022 0.000 0.664 62 G HN 1.264 nan 8.290 nan 0.000 0.516 63 G N 0.103 108.930 108.800 0.044 0.000 2.416 63 G HA2 -0.154 3.806 3.960 0.000 0.000 0.301 63 G HA3 -0.154 3.806 3.960 0.000 0.000 0.301 63 G C 0.382 175.335 174.900 0.087 0.000 0.985 63 G CA 1.519 46.673 45.100 0.090 0.000 0.934 63 G HN 1.673 nan 8.290 nan 0.000 0.513 64 K N 0.131 120.582 120.400 0.084 0.000 2.737 64 K HA 0.589 4.909 4.320 0.000 0.000 0.251 64 K C 0.333 177.118 176.600 0.309 0.000 1.280 64 K CA 0.024 56.416 56.287 0.175 0.000 1.219 64 K CB 0.168 32.733 32.500 0.107 0.000 1.587 64 K HN 0.428 nan 8.250 nan 0.000 0.279 65 I N 1.590 122.318 120.570 0.264 0.000 2.466 65 I HA 0.292 4.462 4.170 0.000 0.000 0.289 65 I C -0.978 175.237 176.117 0.162 0.000 1.026 65 I CA -1.261 60.252 61.300 0.356 0.000 1.078 65 I CB 1.206 39.408 38.000 0.336 0.000 1.249 65 I HN 0.196 nan 8.210 nan 0.000 0.429 66 Y N 6.278 126.720 120.300 0.237 0.000 2.335 66 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 66 Y C 0.127 176.096 175.900 0.114 0.000 0.977 66 Y CA -0.656 57.512 58.100 0.113 0.000 1.114 66 Y CB 1.758 40.228 38.460 0.018 0.000 1.182 66 Y HN 0.363 nan 8.280 nan 0.000 0.463 67 I N 5.511 126.150 120.570 0.115 0.000 2.395 67 I HA 0.265 4.435 4.170 0.000 0.000 0.282 67 I C 0.241 176.314 176.117 -0.074 0.000 1.107 67 I CA -0.439 60.889 61.300 0.046 0.000 1.210 67 I CB 0.214 38.281 38.000 0.110 0.000 1.456 67 I HN 0.549 nan 8.210 nan 0.000 0.504 68 R N 6.801 127.211 120.500 -0.151 0.000 4.263 68 R HA 0.250 4.590 4.340 0.000 0.000 0.248 68 R C 0.117 176.326 176.300 -0.151 0.000 1.796 68 R CA 0.018 56.024 56.100 -0.155 0.000 1.518 68 R CB -0.609 29.572 30.300 -0.200 0.000 1.342 68 R HN 0.671 nan 8.270 nan 0.000 0.706 69 I N -3.389 117.098 120.570 -0.139 0.000 2.864 69 I HA 0.356 4.526 4.170 0.000 0.000 0.328 69 I C -0.532 175.566 176.117 -0.031 0.000 1.436 69 I CA -1.165 60.066 61.300 -0.115 0.000 0.821 69 I CB 0.175 38.037 38.000 -0.230 0.000 2.121 69 I HN -0.076 nan 8.210 nan 0.000 0.582 70 F N 4.088 123.976 119.950 -0.103 0.000 2.626 70 F HA 0.311 4.839 4.527 0.000 0.000 0.354 70 F C -2.064 173.693 175.800 -0.071 0.000 1.168 70 F CA -0.856 57.095 58.000 -0.080 0.000 1.368 70 F CB 0.567 39.521 39.000 -0.077 0.000 1.092 70 F HN 0.124 nan 8.300 nan 0.000 0.612 71 P HA 0.104 nan 4.420 nan 0.000 0.247 71 P C -1.509 175.623 177.300 -0.280 0.000 1.756 71 P CA 0.062 62.812 63.100 -0.582 0.000 1.117 71 P CB 0.192 31.535 31.700 -0.597 0.000 1.869 72 D N 3.506 123.969 120.400 0.105 0.000 2.639 72 D HA 0.143 4.783 4.640 0.000 0.000 0.233 72 D C 0.166 176.551 176.300 0.142 0.000 1.161 72 D CA 0.369 54.520 54.000 0.252 0.000 1.003 72 D CB 0.314 41.244 40.800 0.217 0.000 1.034 72 D HN 0.201 nan 8.370 nan 0.000 0.514 73 K N 2.070 122.605 120.400 0.225 0.000 2.589 73 K HA 0.130 4.450 4.320 0.000 0.000 0.298 73 K C -3.143 173.351 176.600 -0.177 0.000 1.136 73 K CA -0.953 55.337 56.287 0.006 0.000 1.020 73 K CB 2.224 34.584 32.500 -0.232 0.000 1.345 73 K HN -0.069 nan 8.250 nan 0.000 0.478 74 P HA 0.170 nan 4.420 nan 0.000 0.286 74 P C -0.499 176.574 177.300 -0.379 0.000 1.269 74 P CA -0.445 62.206 63.100 -0.747 0.000 0.787 74 P CB 1.522 32.881 31.700 -0.567 0.000 0.920 75 V N 3.132 122.852 119.914 -0.324 0.000 3.096 75 V HA 0.672 4.792 4.120 0.000 0.000 0.319 75 V C 0.922 176.968 176.094 -0.079 0.000 1.103 75 V CA -0.435 61.831 62.300 -0.057 0.000 1.016 75 V CB 1.731 33.695 31.823 0.235 0.000 1.090 75 V HN 0.763 nan 8.190 nan 0.000 0.449 76 T N -0.437 114.102 114.554 -0.024 0.000 2.742 76 T HA 0.890 5.240 4.350 0.000 0.000 0.282 76 T C -0.767 173.878 174.700 -0.092 0.000 1.025 76 T CA -0.847 61.222 62.100 -0.050 0.000 1.020 76 T CB 2.448 71.326 68.868 0.017 0.000 1.317 76 T HN 0.584 nan 8.240 nan 0.000 0.538 77 K N -0.286 120.071 120.400 -0.071 0.000 2.533 77 K HA 0.446 4.766 4.320 0.000 0.000 0.284 77 K C -1.665 174.903 176.600 -0.053 0.000 1.025 77 K CA -0.967 55.272 56.287 -0.079 0.000 0.900 77 K CB 1.754 34.186 32.500 -0.112 0.000 1.519 77 K HN 0.849 nan 8.250 nan 0.000 0.432 78 K N 2.139 122.509 120.400 -0.050 0.000 2.349 78 K HA 0.240 4.560 4.320 0.000 0.000 0.289 78 K C -1.895 174.687 176.600 -0.031 0.000 1.064 78 K CA -1.060 55.205 56.287 -0.037 0.000 0.947 78 K CB 0.821 33.300 32.500 -0.034 0.000 1.007 78 K HN 0.182 nan 8.250 nan 0.000 0.478 79 P HA -0.072 nan 4.420 nan 0.000 0.225 79 P C -0.140 177.151 177.300 -0.015 0.000 1.148 79 P CA 1.394 64.485 63.100 -0.015 0.000 0.779 79 P CB 0.372 32.066 31.700 -0.010 0.000 0.780 80 A N -2.586 120.224 122.820 -0.017 0.000 2.510 80 A HA 0.003 4.323 4.320 0.000 0.000 0.189 80 A C 1.076 178.651 177.584 -0.015 0.000 2.148 80 A CA 0.693 52.721 52.037 -0.015 0.000 1.512 80 A CB -0.173 18.821 19.000 -0.010 0.000 1.217 80 A HN 0.201 nan 8.150 nan 0.000 0.371 81 E N -1.717 118.474 120.200 -0.016 0.000 1.884 81 E HA -0.066 4.284 4.350 0.000 0.000 0.260 81 E C 1.239 177.829 176.600 -0.017 0.000 1.063 81 E CA 2.065 58.455 56.400 -0.016 0.000 1.812 81 E CB -1.717 27.976 29.700 -0.013 0.000 3.592 81 E HN 1.042 nan 8.360 nan 0.000 0.989 82 T N 1.791 116.336 114.554 -0.014 0.000 1.643 82 T HA -0.327 4.023 4.350 0.000 0.000 0.094 82 T C 1.425 176.115 174.700 -0.017 0.000 1.947 82 T CA 3.468 65.560 62.100 -0.014 0.000 0.836 82 T CB -0.617 68.243 68.868 -0.013 0.000 0.819 82 T HN 0.647 nan 8.240 nan 0.000 0.381 83 R N -0.988 119.501 120.500 -0.019 0.000 1.639 83 R HA 0.021 4.361 4.340 0.000 0.000 0.294 83 R C -0.196 176.091 176.300 -0.022 0.000 0.268 83 R CA 1.005 57.092 56.100 -0.022 0.000 1.597 83 R CB -1.579 28.709 30.300 -0.020 0.000 1.644 83 R HN 0.637 nan 8.270 nan 0.000 0.230 84 M N 1.595 121.185 119.600 -0.018 0.000 2.821 84 M HA 0.488 4.968 4.480 0.000 0.000 0.305 84 M C 0.342 176.632 176.300 -0.016 0.000 1.466 84 M CA 1.024 56.315 55.300 -0.016 0.000 1.526 84 M CB 0.965 33.558 32.600 -0.012 0.000 1.321 84 M HN 0.477 nan 8.290 nan 0.000 0.492 85 G N 1.753 110.541 108.800 -0.021 0.000 2.313 85 G HA2 0.264 4.224 3.960 0.000 0.000 0.296 85 G HA3 0.264 4.224 3.960 0.000 0.000 0.296 85 G C -1.666 173.214 174.900 -0.032 0.000 1.356 85 G CA -1.071 44.017 45.100 -0.021 0.000 0.833 85 G HN 0.529 nan 8.290 nan 0.000 0.552 86 K N -0.519 119.859 120.400 -0.037 0.000 2.526 86 K HA 0.736 5.056 4.320 0.000 0.000 0.256 86 K C 0.932 177.475 176.600 -0.096 0.000 1.035 86 K CA -0.189 56.061 56.287 -0.062 0.000 1.011 86 K CB 0.281 32.745 32.500 -0.059 0.000 1.343 86 K HN 1.200 nan 8.250 nan 0.000 0.510 87 G N 0.522 109.226 108.800 -0.161 0.000 2.852 87 G HA2 -0.074 3.886 3.960 0.000 0.000 0.228 87 G HA3 -0.074 3.886 3.960 0.000 0.000 0.228 87 G C -0.701 174.072 174.900 -0.211 0.000 1.227 87 G CA 0.075 45.017 45.100 -0.263 0.000 0.854 87 G HN 0.545 nan 8.290 nan 0.000 0.573 88 K N -0.095 120.193 120.400 -0.186 0.000 2.213 88 K HA 0.610 4.930 4.320 0.000 0.000 0.254 88 K C 0.775 177.419 176.600 0.072 0.000 1.062 88 K CA -0.663 55.599 56.287 -0.040 0.000 0.884 88 K CB 0.902 33.382 32.500 -0.035 0.000 1.437 88 K HN 0.977 nan 8.250 nan 0.000 0.464 89 G N 1.001 109.845 108.800 0.073 0.000 2.318 89 G HA2 -0.279 3.681 3.960 0.000 0.000 0.272 89 G HA3 -0.279 3.681 3.960 0.000 0.000 0.272 89 G C 0.899 175.843 174.900 0.074 0.000 0.845 89 G CA 0.846 45.980 45.100 0.057 0.000 1.153 89 G HN 0.690 nan 8.290 nan 0.000 0.460 90 A N -0.767 122.158 122.820 0.174 0.000 2.054 90 A HA -0.049 4.271 4.320 0.000 0.000 0.223 90 A C 2.183 179.614 177.584 -0.255 0.000 1.169 90 A CA 2.335 54.338 52.037 -0.058 0.000 0.655 90 A CB -0.145 18.669 19.000 -0.311 0.000 0.812 90 A HN 1.489 nan 8.150 nan 0.000 0.462 91 V N -2.028 117.803 119.914 -0.138 0.000 3.043 91 V HA 0.202 4.322 4.120 0.000 0.000 0.357 91 V C 1.353 177.378 176.094 -0.115 0.000 1.372 91 V CA 0.624 62.840 62.300 -0.141 0.000 1.214 91 V CB -0.015 31.831 31.823 0.039 0.000 1.224 91 V HN 0.452 nan 8.190 nan 0.000 0.507 92 E N 2.272 122.362 120.200 -0.184 0.000 2.049 92 E HA -0.100 4.250 4.350 0.000 0.000 0.198 92 E C 0.549 177.061 176.600 -0.146 0.000 1.007 92 E CA 2.286 58.539 56.400 -0.246 0.000 0.809 92 E CB -0.020 29.407 29.700 -0.455 0.000 0.749 92 E HN 0.819 nan 8.360 nan 0.000 0.450 93 Y N -6.239 113.973 120.300 -0.147 0.000 2.960 93 Y HA 0.377 4.927 4.550 0.000 0.000 0.361 93 Y C -1.200 174.599 175.900 -0.168 0.000 1.318 93 Y CA -1.884 56.193 58.100 -0.038 0.000 1.103 93 Y CB 0.326 38.801 38.460 0.026 0.000 1.650 93 Y HN -0.115 nan 8.280 nan 0.000 0.436 94 W N 2.189 123.528 121.300 0.065 0.000 2.702 94 W HA 0.670 5.330 4.660 0.000 0.000 0.331 94 W C -1.400 174.908 176.519 -0.351 0.000 1.049 94 W CA -0.873 56.395 57.345 -0.128 0.000 1.230 94 W CB 2.328 31.699 29.460 -0.148 0.000 1.408 94 W HN 0.410 nan 8.180 nan 0.000 0.492 95 V N 2.077 121.867 119.914 -0.207 0.000 2.864 95 V HA 0.446 4.566 4.120 0.000 0.000 0.314 95 V C -0.268 175.655 176.094 -0.286 0.000 1.073 95 V CA -0.828 61.261 62.300 -0.351 0.000 0.956 95 V CB 1.935 33.409 31.823 -0.581 0.000 1.023 95 V HN 0.463 nan 8.190 nan 0.000 0.435 96 S N 1.931 117.483 115.700 -0.248 0.000 2.733 96 S HA 0.404 4.874 4.470 0.000 0.000 0.307 96 S C -0.553 173.966 174.600 -0.135 0.000 1.127 96 S CA -0.615 57.478 58.200 -0.180 0.000 1.097 96 S CB 0.965 64.066 63.200 -0.165 0.000 1.003 96 S HN 0.973 nan 8.310 nan 0.000 0.477 97 V N 4.219 124.050 119.914 -0.139 0.000 2.409 97 V HA 0.426 4.546 4.120 0.000 0.000 0.270 97 V C 0.302 176.407 176.094 0.017 0.000 1.019 97 V CA -0.301 61.988 62.300 -0.018 0.000 1.066 97 V CB -0.124 31.698 31.823 -0.002 0.000 1.021 97 V HN 0.489 nan 8.190 nan 0.000 0.476 98 V N 4.924 124.859 119.914 0.035 0.000 2.743 98 V HA 0.650 4.770 4.120 0.000 0.000 0.301 98 V C 0.317 176.430 176.094 0.032 0.000 1.057 98 V CA -0.390 61.911 62.300 0.002 0.000 1.006 98 V CB 1.808 33.616 31.823 -0.025 0.000 1.024 98 V HN 1.023 nan 8.190 nan 0.000 0.473 99 K N 4.364 124.772 120.400 0.013 0.000 2.444 99 K HA 0.636 4.956 4.320 0.000 0.000 0.252 99 K C -2.869 173.737 176.600 0.010 0.000 0.993 99 K CA -2.518 53.783 56.287 0.023 0.000 0.847 99 K CB 2.024 34.541 32.500 0.029 0.000 1.340 99 K HN 0.206 nan 8.250 nan 0.000 0.446 100 P HA 0.041 nan 4.420 nan 0.000 0.269 100 P C 0.206 177.518 177.300 0.019 0.000 1.205 100 P CA 1.404 64.513 63.100 0.015 0.000 0.780 100 P CB 0.424 32.136 31.700 0.020 0.000 0.858 101 G N 0.273 109.086 108.800 0.023 0.000 2.353 101 G HA2 -0.351 3.609 3.960 0.000 0.000 0.258 101 G HA3 -0.351 3.609 3.960 0.000 0.000 0.258 101 G C 0.611 175.508 174.900 -0.004 0.000 1.013 101 G CA 0.621 45.747 45.100 0.044 0.000 0.622 101 G HN 0.726 nan 8.290 nan 0.000 0.535 102 R N -0.039 120.444 120.500 -0.029 0.000 2.861 102 R HA 0.433 4.773 4.340 0.000 0.000 0.268 102 R C -0.065 176.154 176.300 -0.136 0.000 1.027 102 R CA 0.601 56.660 56.100 -0.067 0.000 1.163 102 R CB 0.377 30.637 30.300 -0.067 0.000 1.060 102 R HN 0.316 nan 8.270 nan 0.000 0.483 103 V N 5.500 125.317 119.914 -0.162 0.000 2.325 103 V HA 0.157 4.277 4.120 0.000 0.000 0.280 103 V C 0.394 176.307 176.094 -0.300 0.000 1.016 103 V CA -0.339 61.831 62.300 -0.217 0.000 0.818 103 V CB 1.414 33.127 31.823 -0.183 0.000 1.019 103 V HN 0.877 nan 8.190 nan 0.000 0.434 104 M N 4.173 123.482 119.600 -0.485 0.000 2.447 104 M HA 0.330 4.810 4.480 0.000 0.000 0.266 104 M C -0.345 175.182 176.300 -1.289 0.000 1.120 104 M CA 1.505 56.226 55.300 -0.965 0.000 1.166 104 M CB 0.332 32.154 32.600 -1.298 0.000 1.349 104 M HN 0.455 nan 8.290 nan 0.000 0.463 105 F N 1.013 120.871 119.950 -0.154 0.000 2.603 105 F HA 0.490 5.017 4.527 0.000 0.000 0.317 105 F C -0.567 175.303 175.800 0.116 0.000 1.066 105 F CA -1.301 56.642 58.000 -0.094 0.000 0.941 105 F CB 1.480 40.227 39.000 -0.421 0.000 1.291 105 F HN -0.018 nan 8.300 nan 0.000 0.472 106 E N 0.110 120.691 120.200 0.636 0.000 2.635 106 E HA 0.303 4.653 4.350 0.000 0.000 0.388 106 E C -1.241 175.691 176.600 0.553 0.000 1.027 106 E CA -0.667 56.089 56.400 0.593 0.000 0.713 106 E CB -0.716 29.151 29.700 0.279 0.000 1.536 106 E HN 0.467 nan 8.360 nan 0.000 0.388 107 V N -0.326 119.924 119.914 0.561 0.000 3.441 107 V HA 0.965 5.085 4.120 0.000 0.000 0.300 107 V C 0.439 176.699 176.094 0.276 0.000 1.091 107 V CA -0.147 62.404 62.300 0.418 0.000 1.099 107 V CB 1.211 33.258 31.823 0.373 0.000 1.138 107 V HN 1.154 nan 8.190 nan 0.000 0.471 108 A N 0.278 123.206 122.820 0.181 0.000 2.512 108 A HA 0.759 5.079 4.320 0.000 0.000 0.294 108 A C 0.342 177.931 177.584 0.009 0.000 1.054 108 A CA 0.238 52.323 52.037 0.079 0.000 0.756 108 A CB 0.817 19.859 19.000 0.070 0.000 1.293 108 A HN 2.535 nan 8.150 nan 0.000 0.395 109 G N 0.385 109.169 108.800 -0.028 0.000 2.541 109 G HA2 0.098 4.058 3.960 0.000 0.000 0.201 109 G HA3 0.098 4.058 3.960 0.000 0.000 0.201 109 G C 0.629 175.481 174.900 -0.081 0.000 1.026 109 G CA 0.507 45.573 45.100 -0.058 0.000 0.687 109 G HN 2.256 nan 8.290 nan 0.000 0.492 110 V N 0.998 120.829 119.914 -0.138 0.000 3.083 110 V HA 0.769 4.889 4.120 0.000 0.000 0.306 110 V C 1.189 177.288 176.094 0.008 0.000 1.077 110 V CA 0.277 62.478 62.300 -0.165 0.000 1.073 110 V CB 0.967 32.540 31.823 -0.417 0.000 1.081 110 V HN 1.480 nan 8.190 nan 0.000 0.474 111 T N -0.294 114.258 114.554 -0.003 0.000 2.939 111 T HA 0.012 4.362 4.350 0.000 0.000 0.319 111 T C 1.022 175.748 174.700 0.043 0.000 1.082 111 T CA 0.974 63.102 62.100 0.047 0.000 1.133 111 T CB 0.490 69.364 68.868 0.011 0.000 1.019 111 T HN 1.146 nan 8.240 nan 0.000 0.548 112 E N 1.736 121.984 120.200 0.080 0.000 2.136 112 E HA -0.278 4.072 4.350 0.000 0.000 0.208 112 E C 1.785 178.220 176.600 -0.276 0.000 1.035 112 E CA 2.477 58.767 56.400 -0.183 0.000 0.838 112 E CB -0.420 29.278 29.700 -0.003 0.000 0.748 112 E HN 0.887 nan 8.360 nan 0.000 0.459 113 E N -0.040 120.101 120.200 -0.097 0.000 2.046 113 E HA -0.108 4.242 4.350 0.000 0.000 0.190 113 E C 1.683 178.286 176.600 0.005 0.000 0.982 113 E CA 1.249 57.618 56.400 -0.051 0.000 0.800 113 E CB -0.318 29.382 29.700 -0.000 0.000 0.756 113 E HN 0.234 nan 8.360 nan 0.000 0.449 114 Q N -0.519 119.300 119.800 0.031 0.000 2.594 114 Q HA 0.009 4.349 4.340 0.000 0.000 0.219 114 Q C 0.788 176.905 176.000 0.195 0.000 0.980 114 Q CA 0.901 56.770 55.803 0.111 0.000 0.962 114 Q CB 0.215 28.954 28.738 0.002 0.000 0.987 114 Q HN 0.383 nan 8.270 nan 0.000 0.553 115 A N -0.428 122.385 122.820 -0.011 0.000 2.138 115 A HA 0.087 4.407 4.320 0.000 0.000 0.203 115 A C 0.787 178.183 177.584 -0.315 0.000 1.286 115 A CA -0.007 51.923 52.037 -0.179 0.000 0.929 115 A CB 0.584 19.314 19.000 -0.449 0.000 0.975 115 A HN -0.064 nan 8.150 nan 0.000 0.480 116 K N 0.793 121.069 120.400 -0.206 0.000 2.363 116 K HA 0.364 4.684 4.320 0.000 0.000 0.240 116 K C -0.202 176.377 176.600 -0.036 0.000 1.169 116 K CA 0.319 56.531 56.287 -0.125 0.000 1.131 116 K CB 0.850 33.280 32.500 -0.117 0.000 1.771 116 K HN 0.520 nan 8.250 nan 0.000 0.380 117 E N -0.397 119.788 120.200 -0.026 0.000 1.232 117 E HA 0.011 4.361 4.350 0.000 0.000 0.212 117 E C 0.788 177.311 176.600 -0.127 0.000 1.047 117 E CA 0.764 57.109 56.400 -0.092 0.000 1.026 117 E CB -0.883 28.744 29.700 -0.122 0.000 4.760 117 E HN 0.229 nan 8.360 nan 0.000 0.657 118 A N 0.373 123.185 122.820 -0.013 0.000 2.209 118 A HA 0.177 4.497 4.320 0.000 0.000 0.212 118 A C 1.595 179.275 177.584 0.160 0.000 1.158 118 A CA 1.047 53.045 52.037 -0.065 0.000 0.742 118 A CB -0.573 18.389 19.000 -0.064 0.000 0.790 118 A HN 0.354 nan 8.150 nan 0.000 0.472 119 F N -2.492 117.407 119.950 -0.086 0.000 2.549 119 F HA 0.131 4.658 4.527 0.000 0.000 0.275 119 F C 2.363 178.113 175.800 -0.083 0.000 0.990 119 F CA -0.227 57.719 58.000 -0.089 0.000 1.274 119 F CB -0.040 38.950 39.000 -0.017 0.000 1.064 119 F HN 0.057 nan 8.300 nan 0.000 0.715 120 R N 1.416 122.010 120.500 0.157 0.000 2.168 120 R HA -0.251 4.089 4.340 0.000 0.000 0.242 120 R C 2.068 178.446 176.300 0.130 0.000 1.123 120 R CA 2.266 58.425 56.100 0.100 0.000 0.928 120 R CB -0.864 29.478 30.300 0.069 0.000 0.873 120 R HN 0.280 nan 8.270 nan 0.000 0.434 121 L N -0.394 120.864 121.223 0.057 0.000 1.955 121 L HA -0.189 4.151 4.340 0.000 0.000 0.213 121 L C 2.679 179.554 176.870 0.010 0.000 1.072 121 L CA 1.540 56.399 54.840 0.033 0.000 0.755 121 L CB -0.925 41.076 42.059 -0.097 0.000 0.888 121 L HN 0.337 nan 8.230 nan 0.000 0.432 122 A N 0.352 123.129 122.820 -0.071 0.000 2.148 122 A HA -0.173 4.147 4.320 0.000 0.000 0.222 122 A C 2.226 179.709 177.584 -0.168 0.000 1.161 122 A CA 1.879 53.804 52.037 -0.186 0.000 0.662 122 A CB -1.092 17.710 19.000 -0.330 0.000 0.799 122 A HN 0.583 nan 8.150 nan 0.000 0.466 123 G N -2.838 105.911 108.800 -0.085 0.000 2.719 123 G HA2 0.078 4.038 3.960 0.000 0.000 0.211 123 G HA3 0.078 4.038 3.960 0.000 0.000 0.211 123 G C 1.142 175.974 174.900 -0.113 0.000 1.140 123 G CA 0.567 45.605 45.100 -0.103 0.000 0.790 123 G HN 0.685 nan 8.290 nan 0.000 0.529 124 H N 0.515 119.552 119.070 -0.055 0.000 2.546 124 H HA 0.055 4.611 4.556 0.000 0.000 0.277 124 H C 1.634 176.938 175.328 -0.040 0.000 1.004 124 H CA 1.154 57.176 56.048 -0.042 0.000 1.231 124 H CB 0.537 30.272 29.762 -0.045 0.000 1.382 124 H HN 0.281 nan 8.280 nan 0.000 0.580 125 K N 0.410 120.832 120.400 0.036 0.000 2.699 125 K HA 0.188 4.508 4.320 0.000 0.000 0.210 125 K C -0.917 175.683 176.600 0.000 0.000 1.076 125 K CA -0.061 56.236 56.287 0.015 0.000 1.109 125 K CB 0.005 32.505 32.500 -0.000 0.000 0.862 125 K HN 0.171 nan 8.250 nan 0.000 0.470 126 L N 0.883 122.101 121.223 -0.008 0.000 2.346 126 L HA 0.406 4.746 4.340 0.000 0.000 0.274 126 L C -1.779 175.091 176.870 -0.001 0.000 1.007 126 L CA -2.177 52.665 54.840 0.003 0.000 0.818 126 L CB 2.217 44.282 42.059 0.011 0.000 1.284 126 L HN -0.184 nan 8.230 nan 0.000 0.424 127 P HA -0.018 nan 4.420 nan 0.000 0.236 127 P C -0.630 176.666 177.300 -0.006 0.000 1.172 127 P CA 0.738 63.840 63.100 0.005 0.000 0.759 127 P CB -0.093 31.617 31.700 0.016 0.000 0.843 128 I N -6.173 114.391 120.570 -0.011 0.000 3.467 128 I HA 0.436 4.606 4.170 0.000 0.000 0.314 128 I C -1.019 175.079 176.117 -0.030 0.000 1.177 128 I CA -1.684 59.606 61.300 -0.017 0.000 0.943 128 I CB 0.880 38.875 38.000 -0.009 0.000 1.338 128 I HN -0.432 nan 8.210 nan 0.000 0.482 129 Q N 0.865 120.648 119.800 -0.028 0.000 2.290 129 Q HA 0.674 5.014 4.340 0.000 0.000 0.259 129 Q C -0.926 175.057 176.000 -0.028 0.000 0.941 129 Q CA -0.687 55.095 55.803 -0.035 0.000 0.912 129 Q CB 1.733 30.454 28.738 -0.028 0.000 1.244 129 Q HN 0.836 nan 8.270 nan 0.000 0.441 130 T N -0.789 113.745 114.554 -0.034 0.000 2.906 130 T HA 0.719 5.069 4.350 0.000 0.000 0.295 130 T C -0.864 173.833 174.700 -0.005 0.000 1.075 130 T CA -1.130 60.955 62.100 -0.025 0.000 1.005 130 T CB 1.799 70.642 68.868 -0.040 0.000 1.136 130 T HN 0.597 nan 8.240 nan 0.000 0.498 131 K N 1.413 121.822 120.400 0.015 0.000 2.435 131 K HA 0.681 5.001 4.320 0.000 0.000 0.251 131 K C -0.787 175.868 176.600 0.092 0.000 0.954 131 K CA -1.105 55.213 56.287 0.053 0.000 0.820 131 K CB 2.546 35.078 32.500 0.053 0.000 1.292 131 K HN 0.655 nan 8.250 nan 0.000 0.436 132 M N 2.092 121.783 119.600 0.151 0.000 2.247 132 M HA 0.291 4.771 4.480 0.000 0.000 0.326 132 M C -0.583 175.826 176.300 0.182 0.000 1.134 132 M CA -0.459 54.983 55.300 0.236 0.000 1.136 132 M CB 1.388 34.136 32.600 0.247 0.000 1.454 132 M HN 0.668 nan 8.290 nan 0.000 0.467 133 V N 0.055 120.100 119.914 0.218 0.000 3.206 133 V HA 0.641 4.761 4.120 0.000 0.000 0.305 133 V C -0.671 175.597 176.094 0.290 0.000 1.257 133 V CA -0.756 61.677 62.300 0.222 0.000 1.057 133 V CB 1.879 33.784 31.823 0.137 0.000 1.075 133 V HN 1.009 nan 8.190 nan 0.000 0.443 134 K N 0.941 121.506 120.400 0.275 0.000 2.639 134 K HA 0.587 4.907 4.320 0.000 0.000 0.242 134 K C 0.368 177.038 176.600 0.115 0.000 1.386 134 K CA -0.578 55.842 56.287 0.222 0.000 0.780 134 K CB 0.911 33.555 32.500 0.240 0.000 1.790 134 K HN 0.661 nan 8.250 nan 0.000 0.369 135 R N -0.147 120.412 120.500 0.098 0.000 3.270 135 R HA 0.190 4.530 4.340 0.000 0.000 0.252 135 R C -0.770 175.521 176.300 -0.016 0.000 1.331 135 R CA -0.671 55.443 56.100 0.023 0.000 1.028 135 R CB 0.797 31.134 30.300 0.062 0.000 1.450 135 R HN 0.286 nan 8.270 nan 0.000 0.471 136 E N -0.538 119.667 120.200 0.008 0.000 3.927 136 E HA -0.121 4.229 4.350 0.000 0.000 0.330 136 E C -1.335 175.115 176.600 -0.250 0.000 0.751 136 E CA 0.567 57.057 56.400 0.151 0.000 1.254 136 E CB -1.036 28.722 29.700 0.097 0.000 1.643 136 E HN 0.257 nan 8.360 nan 0.000 0.430 137 V N 2.081 121.544 119.914 -0.752 0.000 2.352 137 V HA 0.215 4.335 4.120 0.000 0.000 0.253 137 V C -0.301 175.132 176.094 -1.101 0.000 1.083 137 V CA 0.389 62.296 62.300 -0.655 0.000 0.993 137 V CB -0.347 31.282 31.823 -0.322 0.000 1.111 137 V HN 0.205 nan 8.190 nan 0.000 0.490 138 Y N 2.506 122.794 120.300 -0.020 0.000 2.544 138 Y HA 0.387 4.937 4.550 0.000 0.000 0.347 138 Y C 0.249 176.140 175.900 -0.015 0.000 1.089 138 Y CA -1.011 57.081 58.100 -0.014 0.000 1.230 138 Y CB 0.698 39.147 38.460 -0.019 0.000 1.101 138 Y HN 0.499 nan 8.280 nan 0.000 0.641 139 D N 0.753 121.190 120.400 0.063 0.000 2.589 139 D HA 0.049 4.689 4.640 0.000 0.000 0.262 139 D C 0.239 176.571 176.300 0.052 0.000 1.410 139 D CA 0.556 54.583 54.000 0.045 0.000 1.044 139 D CB 0.195 41.005 40.800 0.018 0.000 1.016 139 D HN 0.564 nan 8.370 nan 0.000 0.349 140 E N 0.231 120.455 120.200 0.041 0.000 2.195 140 E HA 0.735 5.085 4.350 0.000 0.000 0.271 140 E C -0.963 175.658 176.600 0.035 0.000 0.923 140 E CA -1.071 55.351 56.400 0.036 0.000 0.790 140 E CB 2.647 32.364 29.700 0.029 0.000 1.155 140 E HN 0.213 nan 8.360 nan 0.000 0.402 141 A N 0.000 122.837 122.820 0.028 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.046 52.037 0.015 0.000 0.836 141 A CB 0.000 19.020 19.000 0.033 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486