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 2hqv_1_A DATA FIRST_RESID 11 DATA SEQUENCE AYPXSIAAQK NDDDRQARAL AALAEKPXXX XEAIAAKAEV APAEILAILP DATA SEQUENCE QGAAVSAPAD RFDAIWNEXR GWGEILXIVQ TGDIVLEVPG HLPEGTESHG DATA SEQUENCE WFNIHGDSPI GGHIKKDNCA AITFVDRGFH GRRSCSVWFX NAAGGAXFKI DATA SEQUENCE FVRRDENKEL LAGQLAKFEE LRDGFR 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.637 177.584 0.088 0.000 1.274 11 A CA 0.000 52.076 52.037 0.065 0.000 0.836 11 A CB 0.000 19.045 19.000 0.075 0.000 0.831 12 Y N 3.127 123.427 120.300 -0.001 0.000 2.480 12 Y HA 0.463 5.012 4.550 -0.002 0.000 0.338 12 Y C -1.473 174.427 175.900 -0.000 0.000 1.220 12 Y CA -0.828 57.272 58.100 -0.000 0.000 1.430 12 Y CB 0.159 38.619 38.460 0.000 0.000 1.311 12 Y HN 0.394 nan 8.280 nan 0.000 0.575 16 I N 1.279 121.856 120.570 0.011 0.000 2.194 16 I HA -0.207 3.962 4.170 -0.002 0.000 0.246 16 I C 2.886 179.010 176.117 0.012 0.000 1.093 16 I CA 2.086 63.391 61.300 0.009 0.000 1.355 16 I CB -0.763 37.241 38.000 0.006 0.000 1.046 16 I HN 0.880 nan 8.210 nan 0.000 0.413 17 A N 0.547 123.376 122.820 0.015 0.000 1.930 17 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 17 A C 2.539 180.134 177.584 0.018 0.000 1.175 17 A CA 1.680 53.726 52.037 0.015 0.000 0.627 17 A CB -0.743 18.267 19.000 0.016 0.000 0.815 17 A HN 0.435 nan 8.150 nan 0.000 0.443 18 A N -0.918 121.916 122.820 0.023 0.000 1.902 18 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 18 A C 2.160 179.757 177.584 0.021 0.000 1.181 18 A CA 2.073 54.126 52.037 0.026 0.000 0.623 18 A CB -0.492 18.531 19.000 0.039 0.000 0.818 18 A HN 0.522 nan 8.150 nan 0.000 0.443 19 Q N 0.065 119.876 119.800 0.018 0.000 2.079 19 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 19 Q C 2.022 178.029 176.000 0.011 0.000 0.974 19 Q CA 2.284 58.095 55.803 0.014 0.000 0.840 19 Q CB -0.263 28.480 28.738 0.010 0.000 0.898 19 Q HN 0.519 nan 8.270 nan 0.000 0.430 20 K N 0.312 120.718 120.400 0.011 0.000 2.063 20 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 20 K C 1.536 178.142 176.600 0.010 0.000 1.048 20 K CA 2.156 58.449 56.287 0.009 0.000 0.928 20 K CB -0.456 32.049 32.500 0.009 0.000 0.713 20 K HN 0.453 nan 8.250 nan 0.000 0.442 21 N N -0.005 118.702 118.700 0.012 0.000 2.166 21 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 21 N C 1.368 176.886 175.510 0.012 0.000 1.019 21 N CA 1.280 54.338 53.050 0.012 0.000 0.856 21 N CB -0.237 38.258 38.487 0.014 0.000 0.993 21 N HN 0.408 nan 8.380 nan 0.000 0.426 22 D N 1.039 121.446 120.400 0.012 0.000 2.084 22 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 22 D C 1.262 177.567 176.300 0.009 0.000 0.985 22 D CA 1.337 55.344 54.000 0.011 0.000 0.826 22 D CB -0.077 40.730 40.800 0.012 0.000 0.978 22 D HN 0.026 nan 8.370 nan 0.000 0.456 23 D N 0.152 120.557 120.400 0.008 0.000 2.116 23 D HA -0.153 4.486 4.640 -0.002 0.000 0.193 23 D C 1.595 177.899 176.300 0.006 0.000 0.998 23 D CA 1.300 55.303 54.000 0.006 0.000 0.836 23 D CB -0.566 40.238 40.800 0.005 0.000 0.951 23 D HN 0.350 nan 8.370 nan 0.000 0.449 24 D N -0.681 119.723 120.400 0.007 0.000 2.144 24 D HA -0.093 4.546 4.640 -0.002 0.000 0.199 24 D C 2.357 178.663 176.300 0.009 0.000 0.984 24 D CA 1.858 55.863 54.000 0.008 0.000 0.834 24 D CB -0.236 40.569 40.800 0.008 0.000 0.955 24 D HN 0.226 nan 8.370 nan 0.000 0.465 25 R N 0.995 121.500 120.500 0.009 0.000 2.070 25 R HA -0.143 4.196 4.340 -0.002 0.000 0.233 25 R C 2.165 178.470 176.300 0.009 0.000 1.137 25 R CA 1.837 57.943 56.100 0.010 0.000 0.945 25 R CB -1.602 28.704 30.300 0.011 0.000 0.845 25 R HN 0.361 nan 8.270 nan 0.000 0.430 26 Q N -0.216 119.588 119.800 0.007 0.000 2.135 26 Q HA -0.076 4.263 4.340 -0.002 0.000 0.204 26 Q C 2.616 178.618 176.000 0.005 0.000 0.981 26 Q CA 1.433 57.239 55.803 0.005 0.000 0.856 26 Q CB -0.315 28.425 28.738 0.003 0.000 0.902 26 Q HN 0.691 nan 8.270 nan 0.000 0.425 27 A N 1.578 124.402 122.820 0.006 0.000 1.883 27 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 27 A C 2.056 179.644 177.584 0.007 0.000 1.186 27 A CA 1.493 53.534 52.037 0.006 0.000 0.624 27 A CB -0.452 18.551 19.000 0.006 0.000 0.822 27 A HN 0.229 nan 8.150 nan 0.000 0.444 28 R N -0.547 119.958 120.500 0.009 0.000 2.096 28 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 28 R C 2.501 178.808 176.300 0.011 0.000 1.127 28 R CA 1.091 57.197 56.100 0.011 0.000 0.968 28 R CB -0.505 29.802 30.300 0.012 0.000 0.861 28 R HN 0.533 nan 8.270 nan 0.000 0.440 29 A N 1.621 124.447 122.820 0.010 0.000 1.841 29 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 29 A C 2.088 179.676 177.584 0.007 0.000 1.199 29 A CA 1.212 53.255 52.037 0.009 0.000 0.621 29 A CB -0.675 18.329 19.000 0.006 0.000 0.835 29 A HN 0.101 nan 8.150 nan 0.000 0.445 30 L N -0.656 120.569 121.223 0.004 0.000 2.013 30 L HA -0.258 4.080 4.340 -0.002 0.000 0.212 30 L C 3.092 179.965 176.870 0.006 0.000 1.073 30 L CA 2.340 57.181 54.840 0.003 0.000 0.753 30 L CB -1.829 40.231 42.059 0.001 0.000 0.890 30 L HN 0.507 nan 8.230 nan 0.000 0.432 31 A N -0.279 122.546 122.820 0.007 0.000 1.902 31 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 31 A C 2.500 180.091 177.584 0.012 0.000 1.181 31 A CA 1.905 53.947 52.037 0.009 0.000 0.623 31 A CB -0.630 18.376 19.000 0.009 0.000 0.818 31 A HN 0.430 nan 8.150 nan 0.000 0.443 32 A N -0.640 122.188 122.820 0.014 0.000 1.972 32 A HA 0.007 4.325 4.320 -0.002 0.000 0.219 32 A C 2.014 179.609 177.584 0.018 0.000 1.169 32 A CA 1.242 53.289 52.037 0.017 0.000 0.635 32 A CB -0.535 18.477 19.000 0.020 0.000 0.810 32 A HN 0.494 nan 8.150 nan 0.000 0.446 33 L N -0.631 120.600 121.223 0.013 0.000 2.642 33 L HA -0.165 4.174 4.340 -0.002 0.000 0.236 33 L C 2.721 179.599 176.870 0.013 0.000 1.169 33 L CA 0.569 55.416 54.840 0.011 0.000 0.851 33 L CB -0.459 41.603 42.059 0.004 0.000 0.968 33 L HN 0.509 nan 8.230 nan 0.000 0.453 34 A N 0.421 123.250 122.820 0.015 0.000 1.915 34 A HA -0.293 4.026 4.320 -0.002 0.000 0.220 34 A C 1.680 179.277 177.584 0.021 0.000 1.198 34 A CA 2.094 54.141 52.037 0.016 0.000 0.647 34 A CB -0.858 18.152 19.000 0.017 0.000 0.825 34 A HN 0.533 nan 8.150 nan 0.000 0.456 35 E N -0.049 120.166 120.200 0.026 0.000 2.222 35 E HA 0.433 4.782 4.350 -0.002 0.000 0.312 35 E C 1.244 177.862 176.600 0.030 0.000 1.263 35 E CA 1.229 57.650 56.400 0.036 0.000 1.356 35 E CB -1.534 28.193 29.700 0.046 0.000 1.180 35 E HN 0.928 nan 8.360 nan 0.000 0.494 36 K N 1.737 122.151 120.400 0.024 0.000 2.066 36 K HA -0.165 4.154 4.320 -0.002 0.000 0.221 36 K C 0.239 176.845 176.600 0.011 0.000 1.056 36 K CA 1.990 58.286 56.287 0.016 0.000 0.950 36 K CB -1.911 30.599 32.500 0.016 0.000 0.726 36 K HN 0.691 nan 8.250 nan 0.000 0.456 43 A N 1.204 124.114 122.820 0.150 0.000 1.933 43 A HA 0.088 4.407 4.320 -0.002 0.000 0.218 43 A C 2.062 179.740 177.584 0.156 0.000 1.175 43 A CA 2.153 54.286 52.037 0.161 0.000 0.628 43 A CB -0.340 18.814 19.000 0.258 0.000 0.814 43 A HN 0.963 nan 8.150 nan 0.000 0.444 44 I N 0.090 120.763 120.570 0.171 0.000 2.202 44 I HA -0.175 3.994 4.170 -0.002 0.000 0.242 44 I C 2.899 179.066 176.117 0.083 0.000 1.091 44 I CA 1.211 62.584 61.300 0.121 0.000 1.368 44 I CB -0.720 37.336 38.000 0.093 0.000 1.058 44 I HN 0.295 nan 8.210 nan 0.000 0.410 45 A N 0.647 123.512 122.820 0.076 0.000 1.927 45 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 45 A C 2.029 179.645 177.584 0.054 0.000 1.185 45 A CA 1.664 53.737 52.037 0.060 0.000 0.639 45 A CB -1.244 17.793 19.000 0.062 0.000 0.820 45 A HN 0.390 nan 8.150 nan 0.000 0.451 46 A N -0.777 122.077 122.820 0.057 0.000 3.004 46 A HA 0.456 4.775 4.320 -0.002 0.000 0.254 46 A C 1.001 178.613 177.584 0.045 0.000 1.857 46 A CA 0.989 53.054 52.037 0.046 0.000 1.460 46 A CB -1.394 17.631 19.000 0.041 0.000 0.963 46 A HN 0.729 nan 8.150 nan 0.000 0.624 47 K N -0.306 120.121 120.400 0.044 0.000 2.699 47 K HA 0.636 4.955 4.320 -0.002 0.000 0.210 47 K C 1.182 177.802 176.600 0.032 0.000 1.076 47 K CA 0.590 56.901 56.287 0.041 0.000 1.109 47 K CB -0.524 32.002 32.500 0.044 0.000 0.862 47 K HN 0.916 nan 8.250 nan 0.000 0.470 48 A N 0.505 123.342 122.820 0.029 0.000 1.972 48 A HA 0.139 4.458 4.320 -0.002 0.000 0.219 48 A C 2.234 179.831 177.584 0.022 0.000 1.169 48 A CA 2.357 54.408 52.037 0.024 0.000 0.635 48 A CB -0.004 19.009 19.000 0.022 0.000 0.810 48 A HN 0.759 nan 8.150 nan 0.000 0.446 49 E N -1.669 118.544 120.200 0.022 0.000 2.476 49 E HA 0.612 4.961 4.350 -0.002 0.000 0.193 49 E C 0.967 177.579 176.600 0.021 0.000 0.966 49 E CA 1.031 57.443 56.400 0.020 0.000 1.114 49 E CB -0.641 29.069 29.700 0.017 0.000 1.151 49 E HN 1.312 nan 8.360 nan 0.000 0.487 50 V N -0.680 119.248 119.914 0.023 0.000 3.426 50 V HA 0.892 5.011 4.120 -0.002 0.000 0.305 50 V C 0.675 176.788 176.094 0.032 0.000 1.350 50 V CA -0.592 61.723 62.300 0.024 0.000 1.013 50 V CB 0.963 32.797 31.823 0.019 0.000 1.191 50 V HN 0.899 nan 8.190 nan 0.000 0.479 51 A N -0.087 122.752 122.820 0.031 0.000 2.407 51 A HA 0.567 4.886 4.320 -0.002 0.000 0.248 51 A C -1.298 176.318 177.584 0.053 0.000 1.082 51 A CA -0.403 51.660 52.037 0.042 0.000 0.785 51 A CB -0.153 18.869 19.000 0.036 0.000 1.020 51 A HN 0.648 nan 8.150 nan 0.000 0.489 52 P HA -0.260 nan 4.420 nan 0.000 0.216 52 P C 1.590 178.935 177.300 0.074 0.000 1.154 52 P CA 2.605 65.779 63.100 0.124 0.000 0.865 52 P CB 0.127 31.959 31.700 0.221 0.000 0.789 53 A N -0.482 122.374 122.820 0.060 0.000 2.070 53 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 53 A C 2.008 179.582 177.584 -0.016 0.000 1.159 53 A CA 1.580 53.622 52.037 0.008 0.000 0.656 53 A CB -1.010 17.997 19.000 0.011 0.000 0.800 53 A HN 0.265 nan 8.150 nan 0.000 0.453 54 E N -0.859 119.341 120.200 0.001 0.000 2.230 54 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 54 E C 1.711 178.302 176.600 -0.014 0.000 0.987 54 E CA 0.357 56.754 56.400 -0.006 0.000 0.841 54 E CB -0.053 29.651 29.700 0.005 0.000 0.783 54 E HN 0.551 nan 8.360 nan 0.000 0.481 55 I N 0.910 121.474 120.570 -0.011 0.000 2.500 55 I HA -0.133 4.036 4.170 -0.002 0.000 0.252 55 I C 1.806 177.889 176.117 -0.058 0.000 1.142 55 I CA 0.729 62.019 61.300 -0.018 0.000 1.451 55 I CB -0.030 37.973 38.000 0.006 0.000 1.093 55 I HN 0.124 nan 8.210 nan 0.000 0.430 56 L N 1.454 122.621 121.223 -0.094 0.000 2.056 56 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 56 L C 2.578 179.378 176.870 -0.117 0.000 1.078 56 L CA 2.042 56.783 54.840 -0.166 0.000 0.749 56 L CB -1.166 40.748 42.059 -0.243 0.000 0.901 56 L HN 0.244 nan 8.230 nan 0.000 0.433 57 A N -1.669 121.103 122.820 -0.081 0.000 2.216 57 A HA -0.070 4.249 4.320 -0.002 0.000 0.214 57 A C 1.922 179.479 177.584 -0.046 0.000 1.160 57 A CA 1.022 53.023 52.037 -0.060 0.000 0.725 57 A CB -0.558 18.416 19.000 -0.043 0.000 0.784 57 A HN 0.335 nan 8.150 nan 0.000 0.472 58 I N -0.959 119.583 120.570 -0.046 0.000 3.968 58 I HA 0.172 4.341 4.170 -0.002 0.000 0.328 58 I C 0.244 176.340 176.117 -0.035 0.000 1.290 58 I CA -0.145 61.135 61.300 -0.033 0.000 1.163 58 I CB -0.024 37.962 38.000 -0.023 0.000 1.024 58 I HN 0.085 nan 8.210 nan 0.000 0.413 59 L N 1.060 122.253 121.223 -0.051 0.000 2.472 59 L HA 0.226 4.565 4.340 -0.002 0.000 0.260 59 L C -1.690 175.157 176.870 -0.038 0.000 1.209 59 L CA -1.377 53.434 54.840 -0.049 0.000 0.817 59 L CB -1.000 41.014 42.059 -0.074 0.000 1.106 59 L HN -0.045 nan 8.230 nan 0.000 0.479 60 P HA -0.023 nan 4.420 nan 0.000 0.265 60 P C -0.808 176.477 177.300 -0.024 0.000 1.187 60 P CA -0.162 62.925 63.100 -0.021 0.000 0.766 60 P CB 0.231 31.923 31.700 -0.015 0.000 0.820 61 Q N 1.542 121.329 119.800 -0.021 0.000 2.283 61 Q HA 0.157 4.496 4.340 -0.002 0.000 0.301 61 Q C 1.237 177.225 176.000 -0.019 0.000 1.063 61 Q CA 1.394 57.184 55.803 -0.021 0.000 0.952 61 Q CB -0.441 28.286 28.738 -0.018 0.000 1.166 61 Q HN 0.809 nan 8.270 nan 0.000 0.381 62 G N 2.360 111.147 108.800 -0.021 0.000 2.258 62 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.233 62 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.233 62 G C 0.729 175.626 174.900 -0.005 0.000 1.006 62 G CA 0.380 45.471 45.100 -0.015 0.000 0.620 62 G HN 0.901 nan 8.290 nan 0.000 0.511 63 A N -0.121 122.690 122.820 -0.015 0.000 2.067 63 A HA 0.682 5.001 4.320 -0.002 0.000 0.217 63 A C 1.509 179.067 177.584 -0.043 0.000 1.156 63 A CA 2.047 54.075 52.037 -0.016 0.000 0.683 63 A CB -0.082 18.898 19.000 -0.032 0.000 0.808 63 A HN 2.111 nan 8.150 nan 0.000 0.455 64 A N 0.078 122.861 122.820 -0.063 0.000 2.605 64 A HA 0.573 4.892 4.320 -0.002 0.000 0.293 64 A C -0.903 176.647 177.584 -0.056 0.000 1.216 64 A CA -0.291 51.684 52.037 -0.103 0.000 0.742 64 A CB 0.844 19.742 19.000 -0.170 0.000 1.170 64 A HN 0.248 nan 8.150 nan 0.000 0.443 65 V N 2.138 122.052 119.914 0.000 0.000 2.370 65 V HA 0.481 4.600 4.120 -0.002 0.000 0.283 65 V C 0.329 176.457 176.094 0.058 0.000 1.023 65 V CA -0.305 62.006 62.300 0.018 0.000 0.857 65 V CB 1.490 33.316 31.823 0.004 0.000 0.985 65 V HN 0.799 nan 8.190 nan 0.000 0.443 66 S N 3.257 118.946 115.700 -0.017 0.000 2.565 66 S HA 0.848 5.317 4.470 -0.002 0.000 0.290 66 S C 0.126 174.626 174.600 -0.167 0.000 1.150 66 S CA -0.409 57.742 58.200 -0.082 0.000 1.058 66 S CB 1.803 64.941 63.200 -0.103 0.000 1.032 66 S HN 1.028 nan 8.310 nan 0.000 0.510 67 A N 3.309 125.923 122.820 -0.343 0.000 2.354 67 A HA 0.873 5.192 4.320 -0.002 0.000 0.321 67 A C -2.752 174.654 177.584 -0.296 0.000 1.125 67 A CA -2.092 49.597 52.037 -0.581 0.000 0.799 67 A CB 0.500 18.667 19.000 -1.388 0.000 1.293 67 A HN 0.555 nan 8.150 nan 0.000 0.452 68 P HA 0.207 nan 4.420 nan 0.000 0.275 68 P C 0.752 178.005 177.300 -0.078 0.000 1.228 68 P CA 0.415 63.467 63.100 -0.081 0.000 0.786 68 P CB 1.247 32.939 31.700 -0.013 0.000 0.927 69 A N 3.335 126.123 122.820 -0.052 0.000 1.997 69 A HA -0.248 4.071 4.320 -0.002 0.000 0.221 69 A C 1.567 179.176 177.584 0.041 0.000 1.172 69 A CA 2.319 54.350 52.037 -0.010 0.000 0.645 69 A CB -1.573 17.420 19.000 -0.012 0.000 0.813 69 A HN 0.683 nan 8.150 nan 0.000 0.454 70 D N -1.422 118.994 120.400 0.027 0.000 2.378 70 D HA -0.126 4.513 4.640 -0.002 0.000 0.222 70 D C 1.501 177.856 176.300 0.092 0.000 0.980 70 D CA 0.571 54.600 54.000 0.049 0.000 0.907 70 D CB -0.170 40.652 40.800 0.036 0.000 0.899 70 D HN 0.220 nan 8.370 nan 0.000 0.527 71 R N -0.695 119.858 120.500 0.089 0.000 2.310 71 R HA 0.140 4.479 4.340 -0.002 0.000 0.202 71 R C 1.062 177.452 176.300 0.148 0.000 0.933 71 R CA -0.266 55.907 56.100 0.123 0.000 1.054 71 R CB -1.016 29.348 30.300 0.106 0.000 0.985 71 R HN 0.295 nan 8.270 nan 0.000 0.489 72 F N 2.318 122.272 119.950 0.006 0.000 2.027 72 F HA -0.318 4.207 4.527 -0.002 0.000 0.297 72 F C 1.389 177.237 175.800 0.080 0.000 1.129 72 F CA 2.186 60.222 58.000 0.061 0.000 1.195 72 F CB -0.043 38.949 39.000 -0.015 0.000 0.960 72 F HN 0.029 nan 8.300 nan 0.000 0.485 73 D N 0.043 120.650 120.400 0.345 0.000 2.123 73 D HA -0.160 4.478 4.640 -0.002 0.000 0.196 73 D C 2.309 178.734 176.300 0.208 0.000 0.992 73 D CA 1.611 55.750 54.000 0.232 0.000 0.833 73 D CB -0.626 40.289 40.800 0.192 0.000 0.954 73 D HN 0.390 nan 8.370 nan 0.000 0.455 74 A N 0.223 123.152 122.820 0.181 0.000 1.902 74 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 74 A C 2.272 179.953 177.584 0.162 0.000 1.181 74 A CA 0.962 53.099 52.037 0.167 0.000 0.623 74 A CB -0.685 18.416 19.000 0.169 0.000 0.818 74 A HN 0.212 nan 8.150 nan 0.000 0.443 75 I N -1.905 118.761 120.570 0.161 0.000 2.252 75 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 75 I C 2.533 178.676 176.117 0.045 0.000 1.102 75 I CA 1.125 62.502 61.300 0.129 0.000 1.385 75 I CB -0.332 37.720 38.000 0.086 0.000 1.064 75 I HN 0.696 nan 8.210 nan 0.000 0.414 76 W N 2.401 123.631 121.300 -0.117 0.000 2.355 76 W HA -0.278 4.380 4.660 -0.003 0.000 0.309 76 W C 2.329 178.793 176.519 -0.091 0.000 1.206 76 W CA 2.182 59.430 57.345 -0.163 0.000 1.284 76 W CB -0.430 28.881 29.460 -0.248 0.000 1.145 76 W HN 0.234 nan 8.180 nan 0.000 0.502 77 N N 1.017 119.829 118.700 0.188 0.000 2.104 77 N HA -0.213 4.526 4.740 -0.002 0.000 0.190 77 N C 0.853 176.347 175.510 -0.026 0.000 1.024 77 N CA 1.463 54.584 53.050 0.119 0.000 0.853 77 N CB -0.422 38.166 38.487 0.169 0.000 1.008 77 N HN 0.028 nan 8.380 nan 0.000 0.424 81 G N -0.466 108.340 108.800 0.009 0.000 3.088 81 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.217 81 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.217 81 G C 0.353 175.448 174.900 0.325 0.000 1.159 81 G CA -0.149 45.052 45.100 0.168 0.000 0.760 81 G HN 0.107 nan 8.290 nan 0.000 0.550 82 W N 0.974 122.278 121.300 0.007 0.000 3.047 82 W HA 0.396 5.055 4.660 -0.002 0.000 0.250 82 W C 1.531 178.025 176.519 -0.041 0.000 1.314 82 W CA -0.101 57.243 57.345 -0.001 0.000 1.540 82 W CB -0.435 29.025 29.460 0.000 0.000 1.127 82 W HN 0.407 nan 8.180 nan 0.000 0.679 83 G N 0.544 109.429 108.800 0.143 0.000 2.527 83 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.227 83 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.227 83 G C -0.398 174.153 174.900 -0.581 0.000 1.291 83 G CA -0.392 44.642 45.100 -0.110 0.000 0.904 83 G HN 0.110 nan 8.290 nan 0.000 0.577 84 E N 0.602 120.404 120.200 -0.663 0.000 2.166 84 E HA 0.417 4.766 4.350 -0.002 0.000 0.279 84 E C 0.655 177.165 176.600 -0.151 0.000 1.095 84 E CA -0.320 55.788 56.400 -0.486 0.000 0.888 84 E CB 0.013 29.559 29.700 -0.256 0.000 1.041 84 E HN 0.682 nan 8.360 nan 0.000 0.414 85 I N 1.949 122.467 120.570 -0.087 0.000 3.619 85 I HA 0.547 4.716 4.170 -0.002 0.000 0.284 85 I C -0.825 175.319 176.117 0.044 0.000 1.240 85 I CA -1.029 60.292 61.300 0.035 0.000 1.016 85 I CB 0.220 38.273 38.000 0.089 0.000 1.374 85 I HN 0.454 nan 8.210 nan 0.000 0.553 89 V N 5.442 125.399 119.914 0.071 0.000 2.540 89 V HA 0.574 4.693 4.120 -0.002 0.000 0.302 89 V C -0.538 175.576 176.094 0.033 0.000 1.035 89 V CA -0.404 61.940 62.300 0.073 0.000 0.873 89 V CB 2.076 33.944 31.823 0.075 0.000 0.992 89 V HN 0.788 nan 8.190 nan 0.000 0.428 90 Q N 2.990 122.802 119.800 0.019 0.000 2.331 90 Q HA 0.758 5.097 4.340 -0.002 0.000 0.272 90 Q C -0.794 175.214 176.000 0.014 0.000 1.062 90 Q CA -0.476 55.331 55.803 0.006 0.000 0.806 90 Q CB 2.595 31.321 28.738 -0.019 0.000 1.312 90 Q HN 0.925 nan 8.270 nan 0.000 0.431 91 T N -0.882 113.683 114.554 0.018 0.000 2.742 91 T HA 0.561 4.910 4.350 -0.002 0.000 0.282 91 T C 0.882 175.594 174.700 0.020 0.000 1.025 91 T CA -0.223 61.891 62.100 0.023 0.000 1.020 91 T CB 1.006 69.891 68.868 0.029 0.000 1.317 91 T HN 0.621 nan 8.240 nan 0.000 0.538 92 G N -0.495 108.318 108.800 0.021 0.000 2.509 92 G HA2 0.004 3.963 3.960 -0.002 0.000 0.218 92 G HA3 0.004 3.963 3.960 -0.002 0.000 0.218 92 G C 0.771 175.681 174.900 0.017 0.000 1.124 92 G CA 0.456 45.568 45.100 0.020 0.000 0.776 92 G HN 0.773 nan 8.290 nan 0.000 0.547 93 D N -0.856 119.555 120.400 0.017 0.000 2.392 93 D HA 0.247 4.886 4.640 -0.002 0.000 0.206 93 D C 0.484 176.792 176.300 0.013 0.000 1.046 93 D CA 0.101 54.110 54.000 0.015 0.000 0.865 93 D CB 1.401 42.210 40.800 0.016 0.000 0.969 93 D HN 0.341 nan 8.370 nan 0.000 0.509 94 I N 0.259 120.837 120.570 0.014 0.000 2.842 94 I HA 0.176 4.345 4.170 -0.002 0.000 0.297 94 I C -1.959 174.163 176.117 0.009 0.000 1.380 94 I CA -0.715 60.592 61.300 0.011 0.000 1.018 94 I CB 2.552 40.560 38.000 0.013 0.000 1.311 94 I HN -0.437 nan 8.210 nan 0.000 0.439 95 V N 7.107 127.023 119.914 0.003 0.000 2.349 95 V HA 0.392 4.511 4.120 -0.002 0.000 0.284 95 V C -0.602 175.489 176.094 -0.004 0.000 1.014 95 V CA -0.532 61.765 62.300 -0.004 0.000 0.826 95 V CB 1.396 33.210 31.823 -0.015 0.000 1.009 95 V HN 0.449 nan 8.190 nan 0.000 0.431 96 L N 5.465 126.690 121.223 0.004 0.000 2.272 96 L HA 0.590 4.929 4.340 -0.002 0.000 0.289 96 L C -0.035 176.837 176.870 0.004 0.000 1.032 96 L CA 0.237 55.080 54.840 0.005 0.000 0.810 96 L CB 1.227 43.294 42.059 0.014 0.000 1.205 96 L HN 0.662 nan 8.230 nan 0.000 0.422 97 E N 4.690 124.887 120.200 -0.006 0.000 2.155 97 E HA 0.525 4.874 4.350 -0.002 0.000 0.264 97 E C -1.322 175.278 176.600 0.000 0.000 0.886 97 E CA -0.667 55.727 56.400 -0.010 0.000 0.752 97 E CB 2.171 31.847 29.700 -0.041 0.000 1.133 97 E HN 0.366 nan 8.360 nan 0.000 0.414 98 V N 4.801 124.723 119.914 0.013 0.000 2.407 98 V HA 0.368 4.487 4.120 -0.002 0.000 0.291 98 V C -2.167 173.938 176.094 0.020 0.000 1.018 98 V CA -1.874 60.435 62.300 0.015 0.000 0.842 98 V CB 1.436 33.269 31.823 0.015 0.000 0.996 98 V HN 0.597 nan 8.190 nan 0.000 0.426 99 P HA 0.687 nan 4.420 nan 0.000 0.284 99 P C -0.076 177.237 177.300 0.023 0.000 1.253 99 P CA 0.122 63.232 63.100 0.017 0.000 0.800 99 P CB 2.180 33.888 31.700 0.014 0.000 0.961 100 G N 1.155 109.961 108.800 0.010 0.000 2.328 100 G HA2 0.204 4.163 3.960 -0.002 0.000 0.299 100 G HA3 0.204 4.163 3.960 -0.002 0.000 0.299 100 G C -1.845 173.053 174.900 -0.004 0.000 1.435 100 G CA -0.761 44.367 45.100 0.046 0.000 0.865 100 G HN 0.531 nan 8.290 nan 0.000 0.601 101 H N -0.539 118.530 119.070 -0.001 0.000 2.562 101 H HA 0.538 5.093 4.556 -0.001 0.000 0.352 101 H C 0.669 175.961 175.328 -0.060 0.000 1.125 101 H CA -0.087 55.949 56.048 -0.021 0.000 1.379 101 H CB 1.135 30.895 29.762 -0.003 0.000 1.464 101 H HN 0.372 nan 8.280 nan 0.000 0.563 102 L N 5.653 126.841 121.223 -0.058 0.000 2.360 102 L HA 0.230 4.569 4.340 -0.002 0.000 0.276 102 L C -1.890 174.981 176.870 0.002 0.000 1.121 102 L CA -1.785 52.949 54.840 -0.177 0.000 0.845 102 L CB 0.632 42.267 42.059 -0.705 0.000 1.143 102 L HN 0.475 nan 8.230 nan 0.000 0.452 103 P HA 0.186 nan 4.420 nan 0.000 0.278 103 P C -0.854 176.634 177.300 0.312 0.000 1.266 103 P CA -0.707 62.497 63.100 0.173 0.000 0.807 103 P CB 0.885 32.654 31.700 0.115 0.000 1.094 104 E N -0.616 119.704 120.200 0.200 0.000 2.390 104 E HA 0.458 4.807 4.350 -0.002 0.000 0.261 104 E C 0.457 177.065 176.600 0.014 0.000 1.076 104 E CA -0.251 56.271 56.400 0.203 0.000 0.905 104 E CB 0.315 30.084 29.700 0.116 0.000 0.984 104 E HN 0.548 nan 8.360 nan 0.000 0.427 105 G N 0.587 109.284 108.800 -0.172 0.000 2.519 105 G HA2 0.520 4.479 3.960 -0.002 0.000 0.307 105 G HA3 0.520 4.479 3.960 -0.002 0.000 0.307 105 G C -0.762 173.768 174.900 -0.616 0.000 1.266 105 G CA -0.598 43.982 45.100 -0.867 0.000 0.970 105 G HN 0.455 nan 8.290 nan 0.000 0.481 106 T N -1.924 112.311 114.554 -0.532 0.000 2.932 106 T HA 0.743 5.092 4.350 -0.002 0.000 0.289 106 T C -0.616 173.990 174.700 -0.157 0.000 1.039 106 T CA -0.794 61.185 62.100 -0.202 0.000 1.024 106 T CB 2.561 71.377 68.868 -0.086 0.000 1.090 106 T HN 0.608 nan 8.240 nan 0.000 0.496 107 E N 0.228 120.443 120.200 0.024 0.000 2.248 107 E HA 0.570 4.919 4.350 -0.002 0.000 0.267 107 E C -1.537 175.113 176.600 0.084 0.000 0.877 107 E CA -0.798 55.663 56.400 0.102 0.000 0.759 107 E CB 1.821 31.625 29.700 0.173 0.000 1.182 107 E HN 0.707 nan 8.360 nan 0.000 0.418 108 S N 2.753 118.530 115.700 0.128 0.000 2.562 108 S HA 0.271 4.740 4.470 -0.002 0.000 0.274 108 S C -1.352 173.399 174.600 0.251 0.000 1.160 108 S CA -0.499 57.788 58.200 0.144 0.000 0.933 108 S CB 0.396 63.729 63.200 0.222 0.000 1.100 108 S HN 0.816 nan 8.310 nan 0.000 0.468 109 H N 2.510 121.637 119.070 0.095 0.000 2.527 109 H HA -0.187 4.368 4.556 -0.002 0.000 0.321 109 H C 1.400 176.823 175.328 0.158 0.000 1.092 109 H CA 1.866 57.983 56.048 0.115 0.000 1.118 109 H CB -1.408 28.427 29.762 0.121 0.000 1.536 109 H HN 1.628 nan 8.280 nan 0.000 0.407 110 G N -2.809 106.046 108.800 0.091 0.000 2.205 110 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.261 110 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.261 110 G C 0.094 174.895 174.900 -0.165 0.000 0.980 110 G CA 0.240 45.302 45.100 -0.062 0.000 0.632 110 G HN 0.486 nan 8.290 nan 0.000 0.533 111 W N -0.411 120.899 121.300 0.016 0.000 2.520 111 W HA 0.727 5.387 4.660 -0.001 0.000 0.323 111 W C -0.324 176.237 176.519 0.070 0.000 1.062 111 W CA -1.323 56.042 57.345 0.033 0.000 1.215 111 W CB 0.918 30.401 29.460 0.038 0.000 1.340 111 W HN 0.044 nan 8.180 nan 0.000 0.516 112 F N 4.103 124.102 119.950 0.082 0.000 2.332 112 F HA 0.383 4.910 4.527 -0.000 0.000 0.368 112 F C -0.215 175.573 175.800 -0.020 0.000 1.110 112 F CA -1.122 56.846 58.000 -0.054 0.000 1.087 112 F CB 0.137 39.015 39.000 -0.204 0.000 1.235 112 F HN 0.267 nan 8.300 nan 0.000 0.470 113 N N 7.516 126.069 118.700 -0.245 0.000 2.420 113 N HA 0.358 5.097 4.740 -0.002 0.000 0.249 113 N C -0.802 174.347 175.510 -0.602 0.000 1.033 113 N CA -0.462 52.431 53.050 -0.261 0.000 0.944 113 N CB 0.918 39.426 38.487 0.036 0.000 1.113 113 N HN 0.514 nan 8.380 nan 0.000 0.502 114 I N -0.449 119.675 120.570 -0.744 0.000 2.339 114 I HA 0.498 4.667 4.170 -0.002 0.000 0.290 114 I C -0.718 174.930 176.117 -0.781 0.000 0.994 114 I CA -0.638 60.286 61.300 -0.625 0.000 1.191 114 I CB 0.840 38.622 38.000 -0.364 0.000 1.343 114 I HN 0.386 nan 8.210 nan 0.000 0.458 115 H N 4.406 123.398 119.070 -0.129 0.000 3.026 115 H HA 0.746 5.301 4.556 -0.001 0.000 0.352 115 H C -0.231 175.074 175.328 -0.038 0.000 1.090 115 H CA -0.556 55.441 56.048 -0.085 0.000 1.268 115 H CB 2.157 31.860 29.762 -0.097 0.000 1.816 115 H HN 1.022 nan 8.280 nan 0.000 0.518 116 G N 0.714 109.576 108.800 0.104 0.000 2.494 116 G HA2 0.089 4.048 3.960 -0.002 0.000 0.308 116 G HA3 0.089 4.048 3.960 -0.002 0.000 0.308 116 G C -1.264 173.664 174.900 0.046 0.000 1.263 116 G CA -0.742 44.396 45.100 0.063 0.000 0.840 116 G HN 0.434 nan 8.290 nan 0.000 0.479 117 D N 0.319 120.735 120.400 0.027 0.000 2.608 117 D HA 0.481 5.120 4.640 -0.002 0.000 0.224 117 D C -0.002 176.310 176.300 0.020 0.000 1.123 117 D CA 0.569 54.576 54.000 0.011 0.000 1.030 117 D CB -0.119 40.674 40.800 -0.013 0.000 1.093 117 D HN 0.553 nan 8.370 nan 0.000 0.497 118 S N 1.990 117.714 115.700 0.040 0.000 2.558 118 S HA 0.354 4.823 4.470 -0.002 0.000 0.277 118 S C -2.285 172.344 174.600 0.049 0.000 1.143 118 S CA -0.976 57.258 58.200 0.057 0.000 0.865 118 S CB 1.517 64.764 63.200 0.078 0.000 1.102 118 S HN 0.119 nan 8.310 nan 0.000 0.454 119 P HA 0.188 nan 4.420 nan 0.000 0.233 119 P C 0.131 177.448 177.300 0.028 0.000 1.167 119 P CA 0.423 63.543 63.100 0.034 0.000 0.770 119 P CB -0.108 31.610 31.700 0.031 0.000 0.837 120 I N 0.726 121.314 120.570 0.030 0.000 2.347 120 I HA 0.352 4.521 4.170 -0.002 0.000 0.294 120 I C 0.909 177.026 176.117 -0.001 0.000 1.090 120 I CA -0.038 61.271 61.300 0.014 0.000 1.314 120 I CB 0.613 38.625 38.000 0.020 0.000 1.423 120 I HN -0.054 nan 8.210 nan 0.000 0.503 121 G N 3.182 111.961 108.800 -0.035 0.000 2.708 121 G HA2 0.806 4.765 3.960 -0.002 0.000 0.289 121 G HA3 0.806 4.765 3.960 -0.002 0.000 0.289 121 G C -0.527 174.246 174.900 -0.212 0.000 1.416 121 G CA -0.135 44.898 45.100 -0.112 0.000 0.829 121 G HN 0.868 nan 8.290 nan 0.000 0.480 122 G N -0.996 107.497 108.800 -0.511 0.000 2.225 122 G HA2 0.300 4.259 3.960 -0.002 0.000 0.203 122 G HA3 0.300 4.259 3.960 -0.002 0.000 0.203 122 G C -1.366 172.927 174.900 -1.011 0.000 1.335 122 G CA -0.486 44.272 45.100 -0.570 0.000 1.183 122 G HN 1.223 nan 8.290 nan 0.000 0.488 123 H N -0.366 118.669 119.070 -0.058 0.000 2.877 123 H HA 0.563 5.118 4.556 -0.002 0.000 0.347 123 H C -0.842 174.660 175.328 0.290 0.000 1.042 123 H CA -0.419 55.677 56.048 0.080 0.000 1.276 123 H CB 1.697 31.480 29.762 0.035 0.000 1.681 123 H HN 0.508 nan 8.280 nan 0.000 0.521 124 I N 2.226 123.001 120.570 0.341 0.000 2.354 124 I HA 0.155 4.324 4.170 -0.002 0.000 0.292 124 I C 0.601 176.724 176.117 0.010 0.000 0.989 124 I CA -0.610 60.799 61.300 0.182 0.000 1.188 124 I CB 1.972 39.998 38.000 0.043 0.000 1.342 124 I HN 0.277 nan 8.210 nan 0.000 0.457 125 K N 6.841 126.951 120.400 -0.484 0.000 2.155 125 K HA 0.058 4.377 4.320 -0.002 0.000 0.240 125 K C 1.291 177.554 176.600 -0.562 0.000 1.193 125 K CA -0.040 55.557 56.287 -1.149 0.000 1.104 125 K CB 0.147 31.771 32.500 -1.460 0.000 1.558 125 K HN 0.511 nan 8.250 nan 0.000 0.313 126 K N 1.775 121.883 120.400 -0.486 0.000 2.113 126 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 126 K C 0.985 177.288 176.600 -0.495 0.000 1.047 126 K CA 2.178 58.066 56.287 -0.665 0.000 0.928 126 K CB 0.093 31.995 32.500 -0.995 0.000 0.716 126 K HN 0.605 nan 8.250 nan 0.000 0.446 127 D N -0.578 119.580 120.400 -0.403 0.000 2.378 127 D HA -0.140 4.499 4.640 -0.002 0.000 0.227 127 D C 0.769 176.942 176.300 -0.212 0.000 1.012 127 D CA 0.821 54.657 54.000 -0.274 0.000 0.905 127 D CB -0.532 40.138 40.800 -0.217 0.000 0.895 127 D HN 0.364 nan 8.370 nan 0.000 0.532 128 N N -0.840 117.722 118.700 -0.229 0.000 2.373 128 N HA 0.010 4.749 4.740 -0.002 0.000 0.181 128 N C 0.037 175.504 175.510 -0.072 0.000 1.082 128 N CA -0.292 52.673 53.050 -0.143 0.000 0.885 128 N CB 0.391 38.785 38.487 -0.156 0.000 0.977 128 N HN 0.118 nan 8.380 nan 0.000 0.462 129 C N 1.087 120.352 119.300 -0.058 0.000 2.648 129 C HA 0.346 4.805 4.460 -0.002 0.000 0.415 129 C C 1.577 176.563 174.990 -0.007 0.000 1.366 129 C CA -0.234 58.802 59.018 0.029 0.000 1.756 129 C CB -0.237 27.599 27.740 0.159 0.000 2.549 129 C HN 0.408 nan 8.230 nan 0.000 0.597 130 A N 4.189 127.003 122.820 -0.010 0.000 2.167 130 A HA 0.721 5.040 4.320 -0.002 0.000 0.208 130 A C 0.744 178.300 177.584 -0.046 0.000 1.198 130 A CA 0.816 52.837 52.037 -0.027 0.000 0.863 130 A CB -0.001 18.986 19.000 -0.022 0.000 0.904 130 A HN 1.727 nan 8.150 nan 0.000 0.484 131 A N -0.994 121.785 122.820 -0.068 0.000 2.586 131 A HA 0.654 4.973 4.320 -0.002 0.000 0.291 131 A C -1.752 175.691 177.584 -0.235 0.000 1.062 131 A CA -0.403 51.556 52.037 -0.130 0.000 0.666 131 A CB 0.368 19.303 19.000 -0.109 0.000 1.281 131 A HN 0.284 nan 8.150 nan 0.000 0.421 132 I N 1.471 121.825 120.570 -0.360 0.000 2.468 132 I HA 0.400 4.569 4.170 -0.002 0.000 0.284 132 I C -0.588 175.228 176.117 -0.502 0.000 1.038 132 I CA -0.228 60.690 61.300 -0.637 0.000 1.083 132 I CB 2.307 39.755 38.000 -0.920 0.000 1.223 132 I HN 0.562 nan 8.210 nan 0.000 0.443 133 T N 5.806 120.109 114.554 -0.418 0.000 2.779 133 T HA 0.494 4.843 4.350 -0.002 0.000 0.280 133 T C -0.422 174.081 174.700 -0.329 0.000 0.987 133 T CA -0.356 61.575 62.100 -0.281 0.000 0.966 133 T CB 0.577 69.299 68.868 -0.245 0.000 0.933 133 T HN 0.066 nan 8.240 nan 0.000 0.442 134 F N 2.519 122.368 119.950 -0.167 0.000 2.413 134 F HA 0.393 4.919 4.527 -0.002 0.000 0.359 134 F C 0.301 176.086 175.800 -0.026 0.000 1.122 134 F CA -0.912 57.076 58.000 -0.021 0.000 1.160 134 F CB 0.542 39.468 39.000 -0.123 0.000 1.146 134 F HN 0.189 nan 8.300 nan 0.000 0.514 135 V N 3.247 123.205 119.914 0.073 0.000 2.350 135 V HA 0.268 4.387 4.120 -0.002 0.000 0.276 135 V C -0.569 175.583 176.094 0.097 0.000 1.028 135 V CA -0.558 61.687 62.300 -0.092 0.000 0.860 135 V CB 1.447 32.964 31.823 -0.510 0.000 0.990 135 V HN 0.568 nan 8.190 nan 0.000 0.453 136 D N 6.034 126.499 120.400 0.108 0.000 2.420 136 D HA 0.489 5.128 4.640 -0.002 0.000 0.255 136 D C -0.247 176.080 176.300 0.045 0.000 1.185 136 D CA -0.491 53.580 54.000 0.118 0.000 0.904 136 D CB 0.799 41.745 40.800 0.242 0.000 1.102 136 D HN 0.755 nan 8.370 nan 0.000 0.534 137 R N 0.849 121.364 120.500 0.025 0.000 2.734 137 R HA 0.728 5.067 4.340 -0.002 0.000 0.271 137 R C -0.056 176.258 176.300 0.023 0.000 1.021 137 R CA -1.308 54.801 56.100 0.015 0.000 0.893 137 R CB 0.447 30.743 30.300 -0.007 0.000 1.244 137 R HN 0.167 nan 8.270 nan 0.000 0.464 138 G N -0.270 108.540 108.800 0.017 0.000 2.343 138 G HA2 0.396 4.355 3.960 -0.002 0.000 0.254 138 G HA3 0.396 4.355 3.960 -0.002 0.000 0.254 138 G C -0.654 174.254 174.900 0.012 0.000 1.277 138 G CA 0.006 45.120 45.100 0.022 0.000 0.909 138 G HN 0.548 nan 8.290 nan 0.000 0.502 139 F N 2.001 121.963 119.950 0.019 0.000 2.366 139 F HA 0.564 5.090 4.527 -0.002 0.000 0.366 139 F C 0.716 176.541 175.800 0.041 0.000 1.096 139 F CA -1.130 56.846 58.000 -0.040 0.000 1.060 139 F CB -0.558 38.442 39.000 -0.000 0.000 1.282 139 F HN 0.994 nan 8.300 nan 0.000 0.450 140 H N 2.264 121.356 119.070 0.037 0.000 2.702 140 H HA -0.022 4.533 4.556 -0.002 0.000 0.328 140 H C 1.534 176.874 175.328 0.020 0.000 1.111 140 H CA 1.042 57.104 56.048 0.025 0.000 1.109 140 H CB -0.800 28.974 29.762 0.020 0.000 1.606 140 H HN 2.211 nan 8.280 nan 0.000 0.399 141 G N -1.191 107.685 108.800 0.127 0.000 2.609 141 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.235 141 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.235 141 G C 0.516 175.450 174.900 0.058 0.000 1.177 141 G CA 0.892 46.038 45.100 0.076 0.000 0.707 141 G HN 0.979 nan 8.290 nan 0.000 0.513 142 R N 0.498 121.038 120.500 0.066 0.000 2.664 142 R HA 0.866 5.205 4.340 -0.002 0.000 0.286 142 R C 0.490 176.815 176.300 0.042 0.000 0.967 142 R CA 0.265 56.393 56.100 0.046 0.000 0.933 142 R CB 0.484 30.809 30.300 0.042 0.000 1.146 142 R HN 0.788 nan 8.270 nan 0.000 0.468 143 R N 1.063 121.581 120.500 0.029 0.000 2.585 143 R HA 0.162 4.501 4.340 -0.002 0.000 0.275 143 R C -0.505 175.812 176.300 0.029 0.000 1.018 143 R CA 0.849 56.963 56.100 0.024 0.000 1.072 143 R CB 0.382 30.689 30.300 0.012 0.000 0.953 143 R HN 0.697 nan 8.270 nan 0.000 0.419 144 S N 3.636 119.358 115.700 0.038 0.000 2.557 144 S HA 0.453 4.922 4.470 -0.002 0.000 0.291 144 S C -1.252 173.340 174.600 -0.012 0.000 1.116 144 S CA -0.744 57.504 58.200 0.079 0.000 0.992 144 S CB 0.972 64.282 63.200 0.184 0.000 1.028 144 S HN 0.661 nan 8.310 nan 0.000 0.484 145 C N 3.976 123.190 119.300 -0.143 0.000 2.369 145 C HA 0.933 5.392 4.460 -0.002 0.000 0.322 145 C C -0.059 174.602 174.990 -0.548 0.000 1.258 145 C CA -0.577 58.109 59.018 -0.553 0.000 1.487 145 C CB 0.166 27.222 27.740 -1.140 0.000 2.165 145 C HN 0.970 nan 8.230 nan 0.000 0.483 146 S N 1.558 117.013 115.700 -0.408 0.000 2.596 146 S HA 0.822 5.291 4.470 -0.002 0.000 0.270 146 S C -1.481 173.187 174.600 0.113 0.000 1.155 146 S CA -0.686 57.288 58.200 -0.377 0.000 0.827 146 S CB 1.186 63.636 63.200 -1.250 0.000 1.130 146 S HN 0.463 nan 8.310 nan 0.000 0.467 147 V N 1.631 121.597 119.914 0.086 0.000 2.378 147 V HA 0.450 4.569 4.120 -0.002 0.000 0.288 147 V C -1.444 174.688 176.094 0.063 0.000 1.016 147 V CA -0.431 61.847 62.300 -0.037 0.000 0.840 147 V CB 0.640 32.380 31.823 -0.139 0.000 0.994 147 V HN 0.873 nan 8.190 nan 0.000 0.431 148 W N 4.783 125.855 121.300 -0.380 0.000 2.316 148 W HA 0.681 5.340 4.660 -0.002 0.000 0.308 148 W C -0.186 176.077 176.519 -0.426 0.000 1.106 148 W CA -1.117 56.045 57.345 -0.304 0.000 1.262 148 W CB 0.468 29.793 29.460 -0.225 0.000 1.233 148 W HN 0.348 nan 8.180 nan 0.000 0.447 152 A N -0.720 122.097 122.820 -0.004 0.000 2.067 152 A HA 0.311 4.630 4.320 -0.002 0.000 0.219 152 A C 1.677 179.262 177.584 0.003 0.000 1.158 152 A CA 1.806 53.839 52.037 -0.006 0.000 0.661 152 A CB -1.159 17.833 19.000 -0.013 0.000 0.801 152 A HN 1.047 nan 8.150 nan 0.000 0.452 153 A N -1.563 121.263 122.820 0.010 0.000 2.278 153 A HA 0.435 4.754 4.320 -0.002 0.000 0.212 153 A C 1.646 179.245 177.584 0.025 0.000 1.213 153 A CA 0.979 53.025 52.037 0.016 0.000 0.840 153 A CB -1.009 18.003 19.000 0.019 0.000 0.866 153 A HN 1.786 nan 8.150 nan 0.000 0.489 154 G N -1.764 107.052 108.800 0.026 0.000 2.143 154 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.248 154 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.248 154 G C 0.590 175.531 174.900 0.068 0.000 0.991 154 G CA 0.400 45.523 45.100 0.037 0.000 0.689 154 G HN 1.419 nan 8.290 nan 0.000 0.522 155 G N -1.051 107.790 108.800 0.068 0.000 2.489 155 G HA2 0.910 4.869 3.960 -0.002 0.000 0.327 155 G HA3 0.910 4.869 3.960 -0.002 0.000 0.327 155 G C 0.237 175.190 174.900 0.089 0.000 1.189 155 G CA 0.219 45.371 45.100 0.087 0.000 0.962 155 G HN 1.339 nan 8.290 nan 0.000 0.486 159 K N 1.983 122.413 120.400 0.051 0.000 2.422 159 K HA 0.694 5.013 4.320 -0.002 0.000 0.251 159 K C -1.737 174.959 176.600 0.159 0.000 0.933 159 K CA -0.916 55.303 56.287 -0.113 0.000 0.798 159 K CB 2.785 35.070 32.500 -0.358 0.000 1.238 159 K HN 0.508 nan 8.250 nan 0.000 0.428 160 I N 3.265 123.889 120.570 0.090 0.000 2.355 160 I HA 0.341 4.510 4.170 -0.002 0.000 0.288 160 I C -0.634 175.518 176.117 0.058 0.000 0.999 160 I CA -0.509 60.886 61.300 0.157 0.000 1.163 160 I CB 0.399 38.478 38.000 0.131 0.000 1.316 160 I HN 0.504 nan 8.210 nan 0.000 0.454 161 F N 4.756 124.771 119.950 0.109 0.000 2.425 161 F HA 0.419 4.945 4.527 -0.002 0.000 0.331 161 F C 0.594 176.439 175.800 0.075 0.000 1.085 161 F CA -0.734 57.314 58.000 0.080 0.000 1.028 161 F CB 1.764 40.786 39.000 0.038 0.000 1.177 161 F HN 0.051 nan 8.300 nan 0.000 0.487 162 V N 4.950 124.959 119.914 0.158 0.000 2.614 162 V HA 0.212 4.331 4.120 -0.002 0.000 0.291 162 V C 0.500 176.649 176.094 0.091 0.000 1.049 162 V CA -0.690 61.653 62.300 0.071 0.000 1.038 162 V CB 0.498 32.242 31.823 -0.132 0.000 0.980 162 V HN 0.566 nan 8.190 nan 0.000 0.481 163 R N 3.888 124.427 120.500 0.064 0.000 2.649 163 R HA 0.527 4.866 4.340 -0.002 0.000 0.270 163 R C -0.099 176.211 176.300 0.015 0.000 1.105 163 R CA -0.407 55.718 56.100 0.042 0.000 1.193 163 R CB 0.518 30.834 30.300 0.026 0.000 1.120 163 R HN 0.625 nan 8.270 nan 0.000 0.561 164 R N 0.197 120.703 120.500 0.010 0.000 2.778 164 R HA 0.208 4.547 4.340 -0.002 0.000 0.277 164 R C -0.249 176.052 176.300 0.001 0.000 0.977 164 R CA -0.775 55.327 56.100 0.003 0.000 0.950 164 R CB 1.198 31.500 30.300 0.003 0.000 1.165 164 R HN 0.664 nan 8.270 nan 0.000 0.474 165 D N 0.656 121.056 120.400 -0.000 0.000 2.507 165 D HA 0.134 4.773 4.640 -0.002 0.000 0.280 165 D C 1.155 177.456 176.300 0.001 0.000 1.219 165 D CA -0.133 53.868 54.000 0.001 0.000 1.085 165 D CB -0.167 40.633 40.800 0.000 0.000 1.134 165 D HN 0.499 nan 8.370 nan 0.000 0.583 166 E N -0.422 119.779 120.200 0.002 0.000 2.085 166 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 166 E C 1.593 178.193 176.600 0.001 0.000 0.994 166 E CA 1.696 58.097 56.400 0.002 0.000 0.801 166 E CB -1.401 28.301 29.700 0.003 0.000 0.743 166 E HN 0.630 nan 8.360 nan 0.000 0.453 167 N N -0.265 118.435 118.700 0.001 0.000 2.575 167 N HA 0.157 4.896 4.740 -0.002 0.000 0.192 167 N C 1.162 176.672 175.510 0.001 0.000 1.200 167 N CA 0.664 53.714 53.050 0.001 0.000 0.897 167 N CB 0.046 38.534 38.487 0.001 0.000 0.990 167 N HN 0.578 nan 8.380 nan 0.000 0.449 168 K N 0.456 120.856 120.400 0.001 0.000 3.500 168 K HA -0.241 4.078 4.320 -0.002 0.000 0.313 168 K C 0.044 176.645 176.600 0.002 0.000 1.338 168 K CA 1.835 58.123 56.287 0.001 0.000 0.963 168 K CB -2.671 29.831 32.500 0.002 0.000 1.267 168 K HN 0.804 nan 8.250 nan 0.000 0.448 169 E N -0.145 120.055 120.200 -0.000 0.000 2.283 169 E HA 0.701 5.050 4.350 -0.002 0.000 0.271 169 E C 0.193 176.789 176.600 -0.006 0.000 1.031 169 E CA -1.072 55.327 56.400 -0.002 0.000 0.868 169 E CB 1.229 30.927 29.700 -0.003 0.000 1.094 169 E HN 0.348 nan 8.360 nan 0.000 0.401 170 L N 2.568 123.784 121.223 -0.011 0.000 2.578 170 L HA -0.046 4.293 4.340 -0.002 0.000 0.279 170 L C 0.342 177.197 176.870 -0.025 0.000 1.227 170 L CA -0.047 54.780 54.840 -0.022 0.000 0.900 170 L CB -0.174 41.861 42.059 -0.039 0.000 1.144 170 L HN 0.500 nan 8.230 nan 0.000 0.496 171 L N 4.046 125.254 121.223 -0.025 0.000 2.660 171 L HA -0.105 4.234 4.340 -0.002 0.000 0.272 171 L C 1.575 178.421 176.870 -0.040 0.000 1.194 171 L CA 0.037 54.861 54.840 -0.026 0.000 0.945 171 L CB 0.541 42.588 42.059 -0.020 0.000 1.212 171 L HN 0.906 nan 8.230 nan 0.000 0.490 172 A N 4.434 127.235 122.820 -0.031 0.000 1.859 172 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 172 A C 2.190 179.743 177.584 -0.050 0.000 1.209 172 A CA 2.163 54.179 52.037 -0.034 0.000 0.639 172 A CB -1.261 17.726 19.000 -0.022 0.000 0.835 172 A HN 0.918 nan 8.150 nan 0.000 0.450 173 G N -1.427 107.347 108.800 -0.044 0.000 2.440 173 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 173 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 173 G C 1.677 176.510 174.900 -0.112 0.000 1.154 173 G CA 1.257 46.324 45.100 -0.056 0.000 0.767 173 G HN 0.660 nan 8.290 nan 0.000 0.552 174 Q N -0.700 119.028 119.800 -0.120 0.000 2.046 174 Q HA -0.049 4.290 4.340 -0.002 0.000 0.200 174 Q C 2.476 178.287 176.000 -0.316 0.000 0.975 174 Q CA 1.134 56.803 55.803 -0.224 0.000 0.836 174 Q CB -0.239 28.432 28.738 -0.112 0.000 0.896 174 Q HN 0.384 nan 8.270 nan 0.000 0.428 175 L N 0.673 121.790 121.223 -0.176 0.000 2.012 175 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 175 L C 2.174 178.992 176.870 -0.087 0.000 1.073 175 L CA 2.357 57.124 54.840 -0.121 0.000 0.748 175 L CB -0.986 41.029 42.059 -0.072 0.000 0.891 175 L HN 0.251 nan 8.230 nan 0.000 0.431 176 A N -0.612 122.143 122.820 -0.108 0.000 1.908 176 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 176 A C 2.315 179.811 177.584 -0.147 0.000 1.181 176 A CA 2.138 54.119 52.037 -0.093 0.000 0.627 176 A CB -0.545 18.409 19.000 -0.077 0.000 0.818 176 A HN 0.565 nan 8.150 nan 0.000 0.445 177 K N -1.607 118.629 120.400 -0.273 0.000 2.097 177 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 177 K C 1.795 178.153 176.600 -0.404 0.000 1.050 177 K CA 1.449 57.522 56.287 -0.357 0.000 0.938 177 K CB -0.337 31.789 32.500 -0.622 0.000 0.718 177 K HN 0.543 nan 8.250 nan 0.000 0.442 178 F N 2.802 122.308 119.950 -0.741 0.000 2.075 178 F HA -0.191 4.335 4.527 -0.002 0.000 0.297 178 F C 1.931 177.661 175.800 -0.116 0.000 1.113 178 F CA 1.591 59.316 58.000 -0.459 0.000 1.218 178 F CB -0.111 38.654 39.000 -0.392 0.000 0.984 178 F HN -0.007 nan 8.300 nan 0.000 0.472 179 E N 0.039 120.210 120.200 -0.048 0.000 2.085 179 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 179 E C 2.187 178.656 176.600 -0.219 0.000 0.994 179 E CA 1.537 57.866 56.400 -0.117 0.000 0.801 179 E CB -0.488 29.224 29.700 0.019 0.000 0.743 179 E HN 0.638 nan 8.360 nan 0.000 0.453 180 E N 0.786 120.886 120.200 -0.167 0.000 2.038 180 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 180 E C 2.204 178.683 176.600 -0.202 0.000 1.000 180 E CA 0.965 57.275 56.400 -0.149 0.000 0.803 180 E CB -0.034 29.608 29.700 -0.095 0.000 0.750 180 E HN 0.106 nan 8.360 nan 0.000 0.448 181 L N 1.587 122.705 121.223 -0.174 0.000 2.017 181 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 181 L C 2.570 179.143 176.870 -0.494 0.000 1.073 181 L CA 1.743 56.473 54.840 -0.183 0.000 0.745 181 L CB -0.653 41.501 42.059 0.159 0.000 0.894 181 L HN 0.067 nan 8.230 nan 0.000 0.432 182 R N -0.053 119.992 120.500 -0.758 0.000 2.083 182 R HA -0.181 4.158 4.340 -0.002 0.000 0.237 182 R C 1.849 177.862 176.300 -0.478 0.000 1.137 182 R CA 2.040 57.566 56.100 -0.957 0.000 0.951 182 R CB -0.859 28.883 30.300 -0.930 0.000 0.851 182 R HN 0.449 nan 8.270 nan 0.000 0.434 183 D N -0.454 119.735 120.400 -0.351 0.000 2.149 183 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 183 D C 1.702 177.853 176.300 -0.250 0.000 0.990 183 D CA 1.618 55.478 54.000 -0.233 0.000 0.839 183 D CB -0.645 40.048 40.800 -0.179 0.000 0.948 183 D HN 0.516 nan 8.370 nan 0.000 0.460 184 G N -0.686 107.902 108.800 -0.353 0.000 2.479 184 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.220 184 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.220 184 G C 1.072 175.652 174.900 -0.533 0.000 1.115 184 G CA 0.208 45.036 45.100 -0.453 0.000 0.757 184 G HN 0.216 nan 8.290 nan 0.000 0.560 185 F N 0.709 120.507 119.950 -0.254 0.000 2.749 185 F HA 0.394 4.920 4.527 -0.002 0.000 0.300 185 F C 2.032 177.740 175.800 -0.153 0.000 1.103 185 F CA 0.054 57.934 58.000 -0.199 0.000 1.342 185 F CB -0.120 38.728 39.000 -0.253 0.000 1.098 185 F HN 0.192 nan 8.300 nan 0.000 0.586 186 R N 0.000 120.480 120.500 -0.033 0.000 2.786 186 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 186 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 186 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 186 R HN 0.000 nan 8.270 nan 0.000 0.535