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 2oqt_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXNLKQALID NNSIRLGLSA DTWQEAVRLA VQPLIDSKAV TSAYYDAIIA DATA SEQUENCE STEKYGPYYV LXPGXAXPHA EAGLGVNRNA FALITLTKPV TFSDGKEVSV DATA SEQUENCE LLTLAATDPS IHTTVAIPQI VALFELDNAI ERLVACQSPK EVLEXVEESK DATA SEQUENCE DSPYLE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.626 177.584 0.069 0.000 1.274 0 A CA 0.000 52.086 52.037 0.082 0.000 0.836 0 A CB 0.000 19.035 19.000 0.058 0.000 0.831 3 L N 3.898 125.072 121.223 -0.081 0.000 2.023 3 L HA 0.191 4.529 4.340 -0.003 0.000 0.205 3 L C 2.121 178.920 176.870 -0.119 0.000 1.073 3 L CA 1.797 56.490 54.840 -0.246 0.000 0.745 3 L CB -0.458 41.331 42.059 -0.450 0.000 0.900 3 L HN 0.676 nan 8.230 nan 0.000 0.435 4 K N -0.587 119.761 120.400 -0.087 0.000 2.009 4 K HA -0.271 4.047 4.320 -0.003 0.000 0.210 4 K C 2.255 178.847 176.600 -0.013 0.000 1.049 4 K CA 2.066 58.322 56.287 -0.052 0.000 0.929 4 K CB -0.214 32.258 32.500 -0.047 0.000 0.714 4 K HN 0.375 nan 8.250 nan 0.000 0.440 5 Q N 0.292 120.093 119.800 0.001 0.000 2.061 5 Q HA -0.116 4.222 4.340 -0.003 0.000 0.204 5 Q C 1.832 177.860 176.000 0.047 0.000 0.984 5 Q CA 2.254 58.070 55.803 0.022 0.000 0.846 5 Q CB -0.505 28.247 28.738 0.024 0.000 0.902 5 Q HN 0.400 nan 8.270 nan 0.000 0.421 6 A N -0.026 122.847 122.820 0.088 0.000 1.917 6 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 6 A C 2.074 179.729 177.584 0.119 0.000 1.182 6 A CA 1.728 53.855 52.037 0.151 0.000 0.633 6 A CB -0.870 18.353 19.000 0.372 0.000 0.819 6 A HN 0.457 nan 8.150 nan 0.000 0.448 7 L N -1.043 120.233 121.223 0.087 0.000 2.156 7 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 7 L C 2.410 179.304 176.870 0.039 0.000 1.095 7 L CA 0.844 55.722 54.840 0.062 0.000 0.770 7 L CB -0.432 41.643 42.059 0.028 0.000 0.914 7 L HN 0.372 nan 8.230 nan 0.000 0.439 8 I N -0.178 120.409 120.570 0.028 0.000 2.277 8 I HA -0.215 3.953 4.170 -0.003 0.000 0.243 8 I C 1.892 178.022 176.117 0.021 0.000 1.094 8 I CA 1.063 62.374 61.300 0.019 0.000 1.393 8 I CB -0.208 37.798 38.000 0.011 0.000 1.078 8 I HN 0.174 nan 8.210 nan 0.000 0.417 9 D N 0.840 121.256 120.400 0.026 0.000 2.221 9 D HA -0.146 4.493 4.640 -0.003 0.000 0.204 9 D C 1.533 177.846 176.300 0.020 0.000 0.982 9 D CA 1.087 55.100 54.000 0.021 0.000 0.857 9 D CB -0.213 40.601 40.800 0.022 0.000 0.934 9 D HN 0.357 nan 8.370 nan 0.000 0.475 10 N N 0.051 118.769 118.700 0.030 0.000 2.205 10 N HA 0.036 4.774 4.740 -0.003 0.000 0.201 10 N C -0.422 175.105 175.510 0.027 0.000 1.128 10 N CA -0.059 53.008 53.050 0.028 0.000 0.867 10 N CB 0.350 38.859 38.487 0.038 0.000 0.996 10 N HN 0.171 nan 8.380 nan 0.000 0.503 11 N N 1.286 120.001 118.700 0.026 0.000 2.714 11 N HA -0.144 4.595 4.740 -0.003 0.000 0.252 11 N C -0.138 175.389 175.510 0.027 0.000 1.014 11 N CA 0.514 53.578 53.050 0.022 0.000 0.735 11 N CB -0.653 37.843 38.487 0.015 0.000 0.924 11 N HN 0.315 nan 8.380 nan 0.000 0.540 12 S N -1.188 114.535 115.700 0.039 0.000 2.575 12 S HA 0.296 4.765 4.470 -0.003 0.000 0.237 12 S C 0.386 175.016 174.600 0.051 0.000 0.975 12 S CA -0.497 57.732 58.200 0.048 0.000 0.960 12 S CB 0.430 63.671 63.200 0.067 0.000 0.822 12 S HN 0.268 nan 8.310 nan 0.000 0.472 13 I N 3.045 123.638 120.570 0.038 0.000 2.441 13 I HA 0.387 4.556 4.170 -0.003 0.000 0.287 13 I C 0.261 176.396 176.117 0.031 0.000 1.049 13 I CA -0.363 60.958 61.300 0.035 0.000 1.381 13 I CB 0.599 38.612 38.000 0.022 0.000 1.409 13 I HN 0.043 nan 8.210 nan 0.000 0.523 14 R N 7.266 127.787 120.500 0.036 0.000 2.575 14 R HA 0.618 4.957 4.340 -0.003 0.000 0.293 14 R C -1.342 174.977 176.300 0.031 0.000 0.983 14 R CA -0.866 55.251 56.100 0.029 0.000 0.887 14 R CB 2.089 32.406 30.300 0.028 0.000 1.184 14 R HN 0.544 nan 8.270 nan 0.000 0.445 15 L N 0.759 121.996 121.223 0.024 0.000 2.313 15 L HA 0.446 4.784 4.340 -0.003 0.000 0.283 15 L C 0.986 177.870 176.870 0.023 0.000 1.013 15 L CA -0.598 54.257 54.840 0.025 0.000 0.816 15 L CB 1.938 44.008 42.059 0.018 0.000 1.236 15 L HN 0.915 nan 8.230 nan 0.000 0.419 16 G N 3.316 112.133 108.800 0.029 0.000 2.338 16 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.296 16 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.296 16 G C 0.038 174.951 174.900 0.023 0.000 1.040 16 G CA -0.015 45.101 45.100 0.027 0.000 1.004 16 G HN 0.450 nan 8.290 nan 0.000 0.509 17 L N -0.345 120.893 121.223 0.026 0.000 2.470 17 L HA 0.673 5.011 4.340 -0.003 0.000 0.243 17 L C 1.006 177.890 176.870 0.023 0.000 1.227 17 L CA 0.053 54.905 54.840 0.020 0.000 0.824 17 L CB 0.849 42.921 42.059 0.020 0.000 1.175 17 L HN 0.554 nan 8.230 nan 0.000 0.503 18 S N -0.877 114.833 115.700 0.016 0.000 2.566 18 S HA 0.829 5.298 4.470 -0.003 0.000 0.273 18 S C -0.936 173.668 174.600 0.007 0.000 1.157 18 S CA -0.757 57.453 58.200 0.016 0.000 0.938 18 S CB 1.870 65.077 63.200 0.011 0.000 1.087 18 S HN 0.855 nan 8.310 nan 0.000 0.474 19 A N 1.449 124.276 122.820 0.011 0.000 2.449 19 A HA 0.768 5.086 4.320 -0.003 0.000 0.302 19 A C -0.225 177.355 177.584 -0.006 0.000 1.048 19 A CA -0.793 51.241 52.037 -0.005 0.000 0.708 19 A CB 1.128 20.128 19.000 0.001 0.000 1.274 19 A HN 0.812 nan 8.150 nan 0.000 0.410 20 D N 0.834 121.218 120.400 -0.027 0.000 2.379 20 D HA 0.074 4.712 4.640 -0.003 0.000 0.208 20 D C 0.362 176.631 176.300 -0.053 0.000 1.065 20 D CA 1.058 55.041 54.000 -0.027 0.000 0.848 20 D CB 0.592 41.377 40.800 -0.025 0.000 0.949 20 D HN 0.662 nan 8.370 nan 0.000 0.509 21 T N -2.300 112.197 114.554 -0.094 0.000 2.924 21 T HA 0.219 4.568 4.350 -0.003 0.000 0.291 21 T C 1.220 175.806 174.700 -0.191 0.000 1.045 21 T CA -1.096 60.899 62.100 -0.176 0.000 1.015 21 T CB 1.702 70.392 68.868 -0.297 0.000 1.103 21 T HN 0.184 nan 8.240 nan 0.000 0.496 22 W N 1.002 122.093 121.300 -0.349 0.000 2.388 22 W HA -0.136 4.522 4.660 -0.002 0.000 0.294 22 W C 0.953 177.285 176.519 -0.312 0.000 1.212 22 W CA 1.029 57.986 57.345 -0.647 0.000 1.271 22 W CB -0.942 27.596 29.460 -1.537 0.000 1.126 22 W HN 0.620 nan 8.180 nan 0.000 0.535 23 Q N 1.330 120.619 119.800 -0.851 0.000 2.084 23 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 23 Q C 2.046 177.953 176.000 -0.155 0.000 0.978 23 Q CA 2.367 57.822 55.803 -0.580 0.000 0.844 23 Q CB -0.642 27.624 28.738 -0.786 0.000 0.898 23 Q HN 0.421 nan 8.270 nan 0.000 0.426 24 E N 0.088 120.183 120.200 -0.176 0.000 2.077 24 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 24 E C 1.906 178.489 176.600 -0.029 0.000 0.989 24 E CA 1.026 57.372 56.400 -0.091 0.000 0.800 24 E CB -0.149 29.496 29.700 -0.091 0.000 0.746 24 E HN 0.422 nan 8.360 nan 0.000 0.452 25 A N 0.332 123.161 122.820 0.015 0.000 1.902 25 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 25 A C 2.422 180.102 177.584 0.160 0.000 1.181 25 A CA 1.243 53.342 52.037 0.103 0.000 0.623 25 A CB -0.604 18.497 19.000 0.168 0.000 0.818 25 A HN 0.147 nan 8.150 nan 0.000 0.443 26 V N 0.051 120.103 119.914 0.229 0.000 2.295 26 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 26 V C 2.636 178.811 176.094 0.134 0.000 1.049 26 V CA 2.269 64.726 62.300 0.262 0.000 1.024 26 V CB -0.834 31.230 31.823 0.403 0.000 0.648 26 V HN 0.632 nan 8.190 nan 0.000 0.447 27 R N -0.229 120.277 120.500 0.008 0.000 2.091 27 R HA -0.138 4.200 4.340 -0.003 0.000 0.238 27 R C 2.261 178.417 176.300 -0.241 0.000 1.136 27 R CA 1.631 57.478 56.100 -0.421 0.000 0.959 27 R CB -0.250 29.717 30.300 -0.555 0.000 0.856 27 R HN 0.462 nan 8.270 nan 0.000 0.437 28 L N -0.207 120.955 121.223 -0.100 0.000 2.109 28 L HA -0.057 4.281 4.340 -0.003 0.000 0.207 28 L C 2.664 179.535 176.870 0.002 0.000 1.086 28 L CA 1.008 55.819 54.840 -0.047 0.000 0.760 28 L CB -0.495 41.555 42.059 -0.015 0.000 0.910 28 L HN 0.279 nan 8.230 nan 0.000 0.437 29 A N -0.219 122.628 122.820 0.044 0.000 1.933 29 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 29 A C 2.247 179.876 177.584 0.076 0.000 1.175 29 A CA 1.700 53.785 52.037 0.081 0.000 0.628 29 A CB -0.569 18.505 19.000 0.123 0.000 0.814 29 A HN 0.217 nan 8.150 nan 0.000 0.444 30 V N -0.678 119.272 119.914 0.060 0.000 2.725 30 V HA -0.163 3.956 4.120 -0.003 0.000 0.247 30 V C 2.508 178.631 176.094 0.048 0.000 1.058 30 V CA 1.731 64.086 62.300 0.091 0.000 1.080 30 V CB -0.616 31.295 31.823 0.147 0.000 0.713 30 V HN 0.624 nan 8.190 nan 0.000 0.465 31 Q N 1.082 120.867 119.800 -0.025 0.000 2.156 31 Q HA -0.215 4.123 4.340 -0.003 0.000 0.211 31 Q C -0.326 175.677 176.000 0.005 0.000 0.995 31 Q CA 2.631 58.413 55.803 -0.035 0.000 0.877 31 Q CB -1.577 27.118 28.738 -0.072 0.000 0.920 31 Q HN 0.443 nan 8.270 nan 0.000 0.416 32 P HA -0.118 nan 4.420 nan 0.000 0.223 32 P C 0.540 177.862 177.300 0.035 0.000 1.144 32 P CA 0.846 63.964 63.100 0.030 0.000 0.783 32 P CB 0.092 31.818 31.700 0.043 0.000 0.771 33 L N -1.928 119.323 121.223 0.047 0.000 2.463 33 L HA 0.122 4.461 4.340 -0.003 0.000 0.219 33 L C 2.038 178.929 176.870 0.035 0.000 1.088 33 L CA 0.799 55.665 54.840 0.043 0.000 0.849 33 L CB -0.967 41.128 42.059 0.059 0.000 1.012 33 L HN -0.058 nan 8.230 nan 0.000 0.468 34 I N -0.458 120.137 120.570 0.041 0.000 2.193 34 I HA -0.220 3.948 4.170 -0.003 0.000 0.240 34 I C 1.535 177.663 176.117 0.017 0.000 1.084 34 I CA 0.933 62.252 61.300 0.032 0.000 1.365 34 I CB -0.421 37.597 38.000 0.031 0.000 1.064 34 I HN 0.135 nan 8.210 nan 0.000 0.410 35 D N 0.367 120.774 120.400 0.012 0.000 2.393 35 D HA -0.158 4.480 4.640 -0.003 0.000 0.220 35 D C 1.959 178.264 176.300 0.009 0.000 0.974 35 D CA 1.045 55.050 54.000 0.008 0.000 0.931 35 D CB -0.117 40.687 40.800 0.007 0.000 0.889 35 D HN 0.183 nan 8.370 nan 0.000 0.512 36 S N -0.876 114.831 115.700 0.011 0.000 2.526 36 S HA 0.001 4.469 4.470 -0.003 0.000 0.220 36 S C 0.616 175.217 174.600 0.003 0.000 1.017 36 S CA -0.248 57.957 58.200 0.009 0.000 0.930 36 S CB 0.144 63.351 63.200 0.012 0.000 0.856 36 S HN -0.022 nan 8.310 nan 0.000 0.497 37 K N -0.442 119.960 120.400 0.003 0.000 3.547 37 K HA -0.210 4.109 4.320 -0.003 0.000 0.309 37 K C 1.008 177.601 176.600 -0.012 0.000 1.324 37 K CA 1.039 57.326 56.287 -0.001 0.000 0.988 37 K CB -2.426 30.073 32.500 -0.002 0.000 1.261 37 K HN 0.431 nan 8.250 nan 0.000 0.444 38 A N 0.888 123.698 122.820 -0.017 0.000 1.929 38 A HA 0.133 4.452 4.320 -0.003 0.000 0.216 38 A C 1.392 178.940 177.584 -0.060 0.000 1.176 38 A CA 1.739 53.751 52.037 -0.042 0.000 0.628 38 A CB 0.035 19.009 19.000 -0.043 0.000 0.816 38 A HN 0.574 nan 8.150 nan 0.000 0.444 39 V N -5.319 114.578 119.914 -0.027 0.000 3.103 39 V HA 0.805 4.924 4.120 -0.003 0.000 0.311 39 V C -0.497 175.621 176.094 0.041 0.000 1.322 39 V CA -0.368 61.921 62.300 -0.018 0.000 1.063 39 V CB 1.392 33.204 31.823 -0.019 0.000 1.090 39 V HN 0.012 nan 8.190 nan 0.000 0.462 40 T N 0.424 115.029 114.554 0.084 0.000 2.907 40 T HA 0.463 4.811 4.350 -0.003 0.000 0.292 40 T C 0.895 175.696 174.700 0.168 0.000 1.043 40 T CA 0.276 62.436 62.100 0.100 0.000 1.003 40 T CB 1.676 70.589 68.868 0.076 0.000 1.084 40 T HN 1.360 nan 8.240 nan 0.000 0.483 41 S N 1.189 116.984 115.700 0.157 0.000 2.493 41 S HA -0.093 4.376 4.470 -0.003 0.000 0.243 41 S C 2.163 176.907 174.600 0.240 0.000 0.991 41 S CA 0.816 59.160 58.200 0.239 0.000 0.957 41 S CB -0.465 62.862 63.200 0.211 0.000 0.756 41 S HN 0.754 nan 8.310 nan 0.000 0.521 42 A N 1.058 123.979 122.820 0.169 0.000 1.902 42 A HA -0.044 4.275 4.320 -0.003 0.000 0.217 42 A C 1.991 179.668 177.584 0.155 0.000 1.181 42 A CA 1.472 53.585 52.037 0.126 0.000 0.623 42 A CB -1.143 17.923 19.000 0.110 0.000 0.818 42 A HN 0.612 nan 8.150 nan 0.000 0.443 43 Y N -0.836 119.509 120.300 0.075 0.000 2.145 43 Y HA -0.246 4.302 4.550 -0.003 0.000 0.286 43 Y C 2.233 178.194 175.900 0.101 0.000 1.145 43 Y CA 1.616 59.761 58.100 0.075 0.000 1.148 43 Y CB -0.961 37.542 38.460 0.072 0.000 0.981 43 Y HN 0.492 nan 8.280 nan 0.000 0.507 44 Y N 1.316 121.619 120.300 0.006 0.000 2.069 44 Y HA -0.327 4.221 4.550 -0.003 0.000 0.278 44 Y C 2.164 178.030 175.900 -0.056 0.000 1.175 44 Y CA 2.327 60.392 58.100 -0.058 0.000 1.134 44 Y CB -1.007 37.461 38.460 0.013 0.000 0.965 44 Y HN 0.179 nan 8.280 nan 0.000 0.498 45 D N 0.219 120.362 120.400 -0.429 0.000 2.178 45 D HA -0.159 4.480 4.640 -0.003 0.000 0.201 45 D C 2.255 178.409 176.300 -0.243 0.000 0.980 45 D CA 1.401 55.121 54.000 -0.467 0.000 0.842 45 D CB -0.336 40.319 40.800 -0.242 0.000 0.948 45 D HN 0.549 nan 8.370 nan 0.000 0.472 46 A N 0.814 123.546 122.820 -0.147 0.000 1.873 46 A HA -0.125 4.193 4.320 -0.003 0.000 0.215 46 A C 2.339 179.862 177.584 -0.103 0.000 1.186 46 A CA 0.740 52.727 52.037 -0.084 0.000 0.616 46 A CB -0.646 18.350 19.000 -0.007 0.000 0.823 46 A HN 0.142 nan 8.150 nan 0.000 0.442 47 I N 0.268 120.706 120.570 -0.220 0.000 2.163 47 I HA -0.278 3.891 4.170 -0.003 0.000 0.243 47 I C 2.275 178.433 176.117 0.067 0.000 1.085 47 I CA 1.166 62.383 61.300 -0.139 0.000 1.347 47 I CB -0.244 37.595 38.000 -0.269 0.000 1.044 47 I HN 0.302 nan 8.210 nan 0.000 0.408 48 I N 0.736 121.331 120.570 0.040 0.000 2.179 48 I HA -0.304 3.864 4.170 -0.003 0.000 0.242 48 I C 2.875 179.094 176.117 0.169 0.000 1.088 48 I CA 1.675 63.087 61.300 0.187 0.000 1.357 48 I CB -1.426 36.535 38.000 -0.064 0.000 1.051 48 I HN 0.224 nan 8.210 nan 0.000 0.409 49 A N 0.799 123.641 122.820 0.036 0.000 1.884 49 A HA -0.248 4.070 4.320 -0.003 0.000 0.219 49 A C 2.610 180.230 177.584 0.062 0.000 1.197 49 A CA 2.629 54.682 52.037 0.027 0.000 0.637 49 A CB -0.958 18.034 19.000 -0.013 0.000 0.827 49 A HN 0.439 nan 8.150 nan 0.000 0.450 50 S N -0.650 115.123 115.700 0.120 0.000 2.356 50 S HA -0.132 4.337 4.470 -0.003 0.000 0.223 50 S C 2.052 176.850 174.600 0.328 0.000 1.032 50 S CA 1.824 60.167 58.200 0.238 0.000 1.005 50 S CB -0.613 62.794 63.200 0.345 0.000 0.867 50 S HN 0.739 nan 8.310 nan 0.000 0.449 51 T N 1.683 116.426 114.554 0.315 0.000 2.788 51 T HA -0.081 4.267 4.350 -0.003 0.000 0.268 51 T C 1.691 176.440 174.700 0.081 0.000 1.044 51 T CA 1.228 63.439 62.100 0.184 0.000 1.139 51 T CB -0.241 68.655 68.868 0.047 0.000 0.867 51 T HN 0.439 nan 8.240 nan 0.000 0.454 52 E N 0.534 120.828 120.200 0.158 0.000 2.107 52 E HA -0.037 4.311 4.350 -0.003 0.000 0.191 52 E C 2.239 178.838 176.600 -0.002 0.000 0.982 52 E CA 0.777 57.249 56.400 0.120 0.000 0.809 52 E CB 0.025 29.816 29.700 0.151 0.000 0.756 52 E HN 0.364 nan 8.360 nan 0.000 0.459 53 K N -0.554 119.784 120.400 -0.103 0.000 2.031 53 K HA -0.116 4.203 4.320 -0.003 0.000 0.205 53 K C 0.956 177.357 176.600 -0.332 0.000 1.049 53 K CA 1.202 57.294 56.287 -0.324 0.000 0.939 53 K CB 0.087 32.223 32.500 -0.607 0.000 0.717 53 K HN 0.122 nan 8.250 nan 0.000 0.438 54 Y N -0.197 120.138 120.300 0.058 0.000 2.467 54 Y HA 0.321 4.870 4.550 -0.002 0.000 0.250 54 Y C 0.810 176.739 175.900 0.049 0.000 1.155 54 Y CA 0.074 58.203 58.100 0.048 0.000 1.249 54 Y CB 0.777 39.252 38.460 0.024 0.000 1.146 54 Y HN 0.287 nan 8.280 nan 0.000 0.524 55 G N 1.656 110.521 108.800 0.110 0.000 2.782 55 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.228 55 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.228 55 G C -2.528 172.283 174.900 -0.149 0.000 1.372 55 G CA -0.666 44.413 45.100 -0.036 0.000 0.862 55 G HN 0.019 nan 8.290 nan 0.000 0.547 56 P HA 0.186 nan 4.420 nan 0.000 0.220 56 P C 0.902 177.722 177.300 -0.801 0.000 1.806 56 P CA 0.037 62.638 63.100 -0.831 0.000 0.976 56 P CB -0.956 30.314 31.700 -0.716 0.000 1.952 57 Y N 0.008 120.039 120.300 -0.450 0.000 2.298 57 Y HA -0.227 4.322 4.550 -0.002 0.000 0.287 57 Y C 1.642 177.433 175.900 -0.182 0.000 1.164 57 Y CA 0.767 58.726 58.100 -0.235 0.000 1.229 57 Y CB -1.924 36.474 38.460 -0.104 0.000 0.977 57 Y HN 0.169 nan 8.280 nan 0.000 0.538 58 Y N -1.152 118.787 120.300 -0.602 0.000 2.468 58 Y HA 0.543 5.091 4.550 -0.003 0.000 0.268 58 Y C -0.071 175.647 175.900 -0.303 0.000 1.177 58 Y CA -1.110 56.777 58.100 -0.355 0.000 1.265 58 Y CB -0.631 37.537 38.460 -0.486 0.000 1.103 58 Y HN -0.105 nan 8.280 nan 0.000 0.522 59 V N 3.693 123.321 119.914 -0.475 0.000 2.356 59 V HA 0.085 4.204 4.120 -0.003 0.000 0.258 59 V C 0.101 176.047 176.094 -0.246 0.000 1.065 59 V CA -0.569 61.490 62.300 -0.402 0.000 0.935 59 V CB -0.258 31.219 31.823 -0.577 0.000 1.061 59 V HN 0.235 nan 8.190 nan 0.000 0.484 68 H N 0.193 118.985 119.070 -0.464 0.000 3.037 68 H HA 0.949 5.504 4.556 -0.003 0.000 0.336 68 H C -1.576 173.784 175.328 0.053 0.000 1.323 68 H CA -0.711 55.309 56.048 -0.047 0.000 1.159 68 H CB 1.059 30.889 29.762 0.113 0.000 1.882 68 H HN 0.615 nan 8.280 nan 0.000 0.535 69 A N 0.991 123.921 122.820 0.183 0.000 2.515 69 A HA 0.457 4.775 4.320 -0.003 0.000 0.299 69 A C -0.047 177.739 177.584 0.337 0.000 1.179 69 A CA -0.299 51.844 52.037 0.176 0.000 0.656 69 A CB 0.852 19.854 19.000 0.002 0.000 1.306 69 A HN 0.740 nan 8.150 nan 0.000 0.459 70 E N -0.003 120.338 120.200 0.235 0.000 2.527 70 E HA 0.212 4.561 4.350 -0.003 0.000 0.204 70 E C 1.195 177.914 176.600 0.198 0.000 1.132 70 E CA 1.891 58.409 56.400 0.196 0.000 0.905 70 E CB -0.834 28.943 29.700 0.129 0.000 0.875 70 E HN 1.953 nan 8.360 nan 0.000 0.548 71 A N -1.953 121.041 122.820 0.291 0.000 4.219 71 A HA -0.307 4.012 4.320 -0.003 0.000 0.252 71 A C 2.013 179.661 177.584 0.106 0.000 0.737 71 A CA 1.864 53.979 52.037 0.129 0.000 1.245 71 A CB -2.549 16.479 19.000 0.046 0.000 1.105 71 A HN 0.875 nan 8.150 nan 0.000 0.713 72 G N -0.906 107.969 108.800 0.124 0.000 3.615 72 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.463 72 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.463 72 G C 1.122 176.057 174.900 0.058 0.000 0.884 72 G CA 1.631 46.783 45.100 0.086 0.000 0.733 72 G HN 1.321 nan 8.290 nan 0.000 1.300 73 L N 1.448 122.707 121.223 0.061 0.000 2.554 73 L HA 0.237 4.575 4.340 -0.003 0.000 0.225 73 L C 3.035 179.927 176.870 0.037 0.000 1.104 73 L CA 0.620 55.484 54.840 0.040 0.000 0.866 73 L CB -0.158 41.924 42.059 0.037 0.000 1.047 73 L HN 0.571 nan 8.230 nan 0.000 0.468 74 G N 0.116 108.959 108.800 0.071 0.000 2.448 74 G HA2 -0.100 3.859 3.960 -0.003 0.000 0.219 74 G HA3 -0.100 3.859 3.960 -0.003 0.000 0.219 74 G C 0.738 175.614 174.900 -0.039 0.000 1.127 74 G CA 0.248 45.395 45.100 0.078 0.000 0.766 74 G HN 0.133 nan 8.290 nan 0.000 0.552 75 V N 1.412 121.254 119.914 -0.118 0.000 2.334 75 V HA 0.183 4.302 4.120 -0.003 0.000 0.267 75 V C 0.402 176.422 176.094 -0.124 0.000 1.040 75 V CA -0.374 61.797 62.300 -0.214 0.000 0.866 75 V CB 0.861 32.482 31.823 -0.337 0.000 1.019 75 V HN 0.345 nan 8.190 nan 0.000 0.468 76 N N 3.838 122.474 118.700 -0.106 0.000 2.392 76 N HA 0.209 4.948 4.740 -0.003 0.000 0.177 76 N C 0.510 175.972 175.510 -0.080 0.000 1.066 76 N CA 0.050 53.058 53.050 -0.070 0.000 0.895 76 N CB 0.479 38.938 38.487 -0.046 0.000 0.988 76 N HN 0.481 nan 8.380 nan 0.000 0.457 77 R N 0.414 120.845 120.500 -0.116 0.000 2.629 77 R HA 0.226 4.565 4.340 -0.003 0.000 0.266 77 R C -1.562 174.630 176.300 -0.180 0.000 1.051 77 R CA -0.674 55.355 56.100 -0.119 0.000 0.895 77 R CB 1.412 31.657 30.300 -0.092 0.000 1.246 77 R HN 0.096 nan 8.270 nan 0.000 0.459 78 N N 0.897 119.477 118.700 -0.199 0.000 2.520 78 N HA 0.427 5.165 4.740 -0.003 0.000 0.273 78 N C -0.757 174.609 175.510 -0.240 0.000 1.155 78 N CA 0.272 53.151 53.050 -0.285 0.000 0.967 78 N CB 1.717 39.997 38.487 -0.345 0.000 1.092 78 N HN 0.560 nan 8.380 nan 0.000 0.457 79 A N 1.735 124.366 122.820 -0.315 0.000 2.612 79 A HA 0.709 5.027 4.320 -0.003 0.000 0.293 79 A C -1.762 175.602 177.584 -0.367 0.000 1.075 79 A CA -0.670 51.240 52.037 -0.211 0.000 0.680 79 A CB 1.016 19.954 19.000 -0.103 0.000 1.279 79 A HN 0.458 nan 8.150 nan 0.000 0.411 80 F N 0.082 120.030 119.950 -0.002 0.000 2.546 80 F HA 0.785 5.310 4.527 -0.004 0.000 0.320 80 F C 0.654 176.474 175.800 0.032 0.000 1.076 80 F CA 0.153 58.167 58.000 0.023 0.000 0.928 80 F CB 2.476 41.489 39.000 0.022 0.000 1.189 80 F HN 0.904 nan 8.300 nan 0.000 0.465 81 A N 2.327 125.309 122.820 0.270 0.000 2.435 81 A HA 0.933 5.252 4.320 -0.003 0.000 0.296 81 A C -2.195 175.490 177.584 0.168 0.000 1.147 81 A CA -0.728 51.414 52.037 0.175 0.000 0.775 81 A CB 1.940 21.018 19.000 0.129 0.000 1.340 81 A HN 0.652 nan 8.150 nan 0.000 0.427 82 L N 1.453 122.747 121.223 0.118 0.000 2.580 82 L HA 0.711 5.049 4.340 -0.003 0.000 0.266 82 L C -1.410 175.512 176.870 0.087 0.000 0.955 82 L CA -0.615 54.290 54.840 0.108 0.000 0.886 82 L CB 1.107 43.213 42.059 0.079 0.000 1.263 82 L HN 0.855 nan 8.230 nan 0.000 0.406 83 I N 0.887 121.515 120.570 0.096 0.000 2.828 83 I HA 0.853 5.021 4.170 -0.003 0.000 0.302 83 I C -0.596 175.574 176.117 0.089 0.000 1.101 83 I CA -0.223 61.126 61.300 0.081 0.000 1.031 83 I CB 2.612 40.656 38.000 0.073 0.000 1.231 83 I HN 0.480 nan 8.210 nan 0.000 0.427 84 T N 5.993 120.590 114.554 0.072 0.000 2.812 84 T HA 0.633 4.982 4.350 -0.003 0.000 0.282 84 T C -0.356 174.382 174.700 0.063 0.000 0.990 84 T CA -0.393 61.749 62.100 0.071 0.000 0.960 84 T CB 0.888 69.788 68.868 0.054 0.000 0.948 84 T HN 0.484 nan 8.240 nan 0.000 0.438 85 L N 1.859 123.125 121.223 0.071 0.000 2.375 85 L HA 0.416 4.755 4.340 -0.003 0.000 0.268 85 L C 1.721 178.622 176.870 0.050 0.000 1.058 85 L CA -0.576 54.302 54.840 0.063 0.000 0.803 85 L CB 1.069 43.175 42.059 0.078 0.000 1.212 85 L HN 0.605 nan 8.230 nan 0.000 0.451 86 T N -0.133 114.445 114.554 0.041 0.000 3.043 86 T HA -0.013 4.335 4.350 -0.003 0.000 0.263 86 T C 0.296 175.016 174.700 0.033 0.000 1.094 86 T CA 0.942 63.061 62.100 0.032 0.000 1.127 86 T CB -0.035 68.848 68.868 0.024 0.000 0.905 86 T HN 0.392 nan 8.240 nan 0.000 0.490 87 K N 1.828 122.252 120.400 0.040 0.000 2.589 87 K HA 0.233 4.551 4.320 -0.003 0.000 0.253 87 K C -3.289 173.343 176.600 0.053 0.000 0.974 87 K CA -1.681 54.630 56.287 0.039 0.000 0.835 87 K CB 1.974 34.492 32.500 0.030 0.000 1.272 87 K HN -0.146 nan 8.250 nan 0.000 0.444 88 P HA 0.025 nan 4.420 nan 0.000 0.264 88 P C 0.229 177.583 177.300 0.089 0.000 1.236 88 P CA -0.300 62.848 63.100 0.080 0.000 0.811 88 P CB 0.552 32.294 31.700 0.069 0.000 0.840 89 V N 4.627 124.609 119.914 0.113 0.000 2.694 89 V HA -0.036 4.082 4.120 -0.003 0.000 0.306 89 V C 1.173 177.370 176.094 0.171 0.000 1.054 89 V CA 0.943 63.312 62.300 0.115 0.000 1.161 89 V CB 0.038 31.933 31.823 0.121 0.000 0.916 89 V HN 0.539 nan 8.190 nan 0.000 0.490 90 T N 6.175 120.806 114.554 0.130 0.000 2.837 90 T HA 0.527 4.876 4.350 -0.003 0.000 0.285 90 T C -0.306 174.490 174.700 0.161 0.000 0.984 90 T CA 0.020 62.218 62.100 0.162 0.000 1.049 90 T CB 0.553 69.482 68.868 0.101 0.000 0.947 90 T HN 0.323 nan 8.240 nan 0.000 0.472 91 F N 1.021 120.968 119.950 -0.005 0.000 2.364 91 F HA 0.248 4.774 4.527 -0.002 0.000 0.316 91 F C 1.856 177.549 175.800 -0.178 0.000 1.133 91 F CA -0.792 57.100 58.000 -0.180 0.000 1.051 91 F CB 0.756 39.541 39.000 -0.358 0.000 1.342 91 F HN 0.552 nan 8.300 nan 0.000 0.507 92 S N 0.201 115.794 115.700 -0.177 0.000 3.077 92 S HA -0.016 4.453 4.470 -0.003 0.000 0.244 92 S C -0.600 173.975 174.600 -0.042 0.000 1.013 92 S CA 0.434 58.587 58.200 -0.077 0.000 1.121 92 S CB -1.304 61.828 63.200 -0.113 0.000 0.847 92 S HN 0.635 nan 8.310 nan 0.000 0.514 93 D N -2.574 117.816 120.400 -0.016 0.000 3.964 93 D HA 0.188 4.826 4.640 -0.003 0.000 0.269 93 D C 0.746 177.046 176.300 -0.001 0.000 1.500 93 D CA -0.149 53.843 54.000 -0.015 0.000 0.770 93 D CB -0.919 39.856 40.800 -0.041 0.000 1.356 93 D HN 0.372 nan 8.370 nan 0.000 0.755 94 G N 0.779 109.594 108.800 0.025 0.000 2.175 94 G HA2 -0.383 3.576 3.960 -0.003 0.000 0.265 94 G HA3 -0.383 3.576 3.960 -0.003 0.000 0.265 94 G C 0.110 175.028 174.900 0.030 0.000 0.979 94 G CA 0.486 45.605 45.100 0.031 0.000 0.663 94 G HN 0.481 nan 8.290 nan 0.000 0.533 95 K N 1.475 121.891 120.400 0.026 0.000 2.316 95 K HA 0.302 4.620 4.320 -0.003 0.000 0.289 95 K C 0.311 176.945 176.600 0.058 0.000 1.070 95 K CA -0.221 56.063 56.287 -0.004 0.000 0.928 95 K CB 0.628 33.075 32.500 -0.089 0.000 1.039 95 K HN 0.343 nan 8.250 nan 0.000 0.480 96 E N 2.442 122.668 120.200 0.042 0.000 2.289 96 E HA 0.157 4.506 4.350 -0.003 0.000 0.278 96 E C -0.526 176.111 176.600 0.062 0.000 1.032 96 E CA -0.344 56.103 56.400 0.079 0.000 0.854 96 E CB 1.621 31.351 29.700 0.051 0.000 1.046 96 E HN 0.144 nan 8.360 nan 0.000 0.409 97 V N 2.195 122.191 119.914 0.138 0.000 2.577 97 V HA 0.133 4.251 4.120 -0.003 0.000 0.303 97 V C 0.495 176.669 176.094 0.133 0.000 1.042 97 V CA -0.365 61.998 62.300 0.106 0.000 0.872 97 V CB 1.849 33.749 31.823 0.128 0.000 0.998 97 V HN 0.688 nan 8.190 nan 0.000 0.423 98 S N 2.518 118.270 115.700 0.086 0.000 2.554 98 S HA 0.295 4.763 4.470 -0.003 0.000 0.227 98 S C 0.177 174.838 174.600 0.100 0.000 1.050 98 S CA 0.123 58.379 58.200 0.093 0.000 0.927 98 S CB 0.755 63.999 63.200 0.073 0.000 0.859 98 S HN 0.476 nan 8.310 nan 0.000 0.494 99 V N 2.639 122.609 119.914 0.094 0.000 2.555 99 V HA 0.600 4.718 4.120 -0.003 0.000 0.302 99 V C -1.360 174.795 176.094 0.102 0.000 1.038 99 V CA -0.670 61.704 62.300 0.124 0.000 0.887 99 V CB 1.653 33.600 31.823 0.208 0.000 0.991 99 V HN 0.147 nan 8.190 nan 0.000 0.434 100 L N 5.299 126.599 121.223 0.129 0.000 2.406 100 L HA 0.529 4.867 4.340 -0.003 0.000 0.270 100 L C -0.555 176.400 176.870 0.142 0.000 0.982 100 L CA 0.076 54.991 54.840 0.124 0.000 0.843 100 L CB 1.701 43.852 42.059 0.154 0.000 1.225 100 L HN 0.506 nan 8.230 nan 0.000 0.412 101 L N 3.154 124.468 121.223 0.153 0.000 2.353 101 L HA 0.415 4.753 4.340 -0.003 0.000 0.269 101 L C 0.086 177.080 176.870 0.206 0.000 1.085 101 L CA -0.035 54.924 54.840 0.199 0.000 0.938 101 L CB 0.712 42.918 42.059 0.245 0.000 1.312 101 L HN 0.630 nan 8.230 nan 0.000 0.429 102 T N 3.907 118.570 114.554 0.182 0.000 2.940 102 T HA 0.181 4.529 4.350 -0.003 0.000 0.309 102 T C -0.317 174.510 174.700 0.211 0.000 1.056 102 T CA 0.245 62.443 62.100 0.163 0.000 1.137 102 T CB 0.821 69.779 68.868 0.150 0.000 0.976 102 T HN 0.345 nan 8.240 nan 0.000 0.547 103 L N 3.025 124.345 121.223 0.162 0.000 2.356 103 L HA 0.777 5.116 4.340 -0.003 0.000 0.277 103 L C -0.749 176.153 176.870 0.054 0.000 0.996 103 L CA -0.518 54.315 54.840 -0.012 0.000 0.822 103 L CB 1.284 43.339 42.059 -0.006 0.000 1.256 103 L HN 0.668 nan 8.230 nan 0.000 0.413 104 A N 4.340 127.049 122.820 -0.185 0.000 2.330 104 A HA 0.986 5.304 4.320 -0.003 0.000 0.313 104 A C -0.847 176.525 177.584 -0.353 0.000 1.124 104 A CA 0.076 51.923 52.037 -0.318 0.000 0.774 104 A CB 1.298 20.014 19.000 -0.472 0.000 1.198 104 A HN 1.272 nan 8.150 nan 0.000 0.465 105 A N 1.290 123.949 122.820 -0.269 0.000 2.549 105 A HA 0.669 4.988 4.320 -0.003 0.000 0.297 105 A C 0.764 178.298 177.584 -0.083 0.000 1.061 105 A CA 0.204 52.103 52.037 -0.230 0.000 0.690 105 A CB 0.619 19.533 19.000 -0.142 0.000 1.287 105 A HN 1.539 nan 8.150 nan 0.000 0.402 106 T N -1.561 112.959 114.554 -0.056 0.000 2.995 106 T HA 0.034 4.383 4.350 -0.003 0.000 0.269 106 T C -0.077 174.700 174.700 0.130 0.000 1.091 106 T CA 1.593 63.713 62.100 0.033 0.000 1.128 106 T CB -0.269 68.606 68.868 0.012 0.000 0.891 106 T HN 0.513 nan 8.240 nan 0.000 0.492 107 D N 1.778 122.355 120.400 0.294 0.000 2.443 107 D HA 0.259 4.898 4.640 -0.003 0.000 0.281 107 D C -2.242 174.106 176.300 0.081 0.000 1.210 107 D CA -1.639 52.423 54.000 0.103 0.000 0.875 107 D CB 1.702 42.452 40.800 -0.083 0.000 1.125 107 D HN 0.112 nan 8.370 nan 0.000 0.503 108 P HA -0.170 nan 4.420 nan 0.000 0.216 108 P C 1.620 178.955 177.300 0.059 0.000 1.157 108 P CA 1.088 64.264 63.100 0.126 0.000 0.880 108 P CB 0.374 32.180 31.700 0.178 0.000 0.791 109 S N -2.029 113.686 115.700 0.026 0.000 2.547 109 S HA -0.039 4.429 4.470 -0.003 0.000 0.235 109 S C 1.553 176.129 174.600 -0.041 0.000 0.980 109 S CA 0.517 58.715 58.200 -0.002 0.000 0.941 109 S CB -0.692 62.502 63.200 -0.009 0.000 0.763 109 S HN -0.123 nan 8.310 nan 0.000 0.532 110 I N 0.222 120.735 120.570 -0.095 0.000 2.685 110 I HA 0.109 4.278 4.170 -0.003 0.000 0.251 110 I C 1.955 177.989 176.117 -0.138 0.000 1.102 110 I CA 0.959 62.157 61.300 -0.170 0.000 1.442 110 I CB -1.525 36.283 38.000 -0.319 0.000 1.194 110 I HN 0.297 nan 8.210 nan 0.000 0.448 111 H N 1.088 120.149 119.070 -0.016 0.000 2.462 111 H HA -0.016 4.540 4.556 -0.001 0.000 0.292 111 H C 2.163 177.475 175.328 -0.026 0.000 1.049 111 H CA 1.873 57.908 56.048 -0.022 0.000 1.334 111 H CB -0.236 29.497 29.762 -0.050 0.000 1.404 111 H HN 0.371 nan 8.280 nan 0.000 0.544 112 T N -1.258 113.320 114.554 0.040 0.000 2.674 112 T HA -0.138 4.211 4.350 -0.003 0.000 0.265 112 T C 2.107 176.815 174.700 0.014 0.000 1.039 112 T CA 1.784 63.853 62.100 -0.052 0.000 1.150 112 T CB -0.815 67.920 68.868 -0.222 0.000 0.864 112 T HN 0.212 nan 8.240 nan 0.000 0.427 113 T N 2.222 116.786 114.554 0.016 0.000 2.665 113 T HA -0.107 4.242 4.350 -0.003 0.000 0.268 113 T C 2.176 176.915 174.700 0.064 0.000 1.035 113 T CA 1.394 63.515 62.100 0.035 0.000 1.151 113 T CB -0.911 67.966 68.868 0.017 0.000 0.862 113 T HN 0.224 nan 8.240 nan 0.000 0.438 114 V N 1.875 121.833 119.914 0.074 0.000 2.324 114 V HA -0.235 3.883 4.120 -0.003 0.000 0.250 114 V C 2.908 179.083 176.094 0.136 0.000 1.060 114 V CA 1.824 64.187 62.300 0.105 0.000 1.042 114 V CB -1.236 30.675 31.823 0.146 0.000 0.650 114 V HN 0.593 nan 8.190 nan 0.000 0.450 115 A N -0.890 122.030 122.820 0.167 0.000 2.067 115 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 115 A C 2.155 179.827 177.584 0.147 0.000 1.158 115 A CA 1.589 53.763 52.037 0.229 0.000 0.661 115 A CB -0.520 18.682 19.000 0.336 0.000 0.801 115 A HN 0.521 nan 8.150 nan 0.000 0.452 116 I N -0.111 120.528 120.570 0.116 0.000 2.353 116 I HA -0.099 4.070 4.170 -0.003 0.000 0.248 116 I C -0.750 175.412 176.117 0.076 0.000 1.119 116 I CA 0.777 62.131 61.300 0.089 0.000 1.417 116 I CB -0.342 37.706 38.000 0.080 0.000 1.078 116 I HN 0.208 nan 8.210 nan 0.000 0.421 117 P HA -0.196 nan 4.420 nan 0.000 0.216 117 P C 1.327 178.659 177.300 0.052 0.000 1.150 117 P CA 1.452 64.659 63.100 0.180 0.000 0.837 117 P CB -0.071 31.778 31.700 0.249 0.000 0.786 118 Q N -1.057 118.759 119.800 0.027 0.000 2.050 118 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 118 Q C 2.073 178.028 176.000 -0.074 0.000 0.980 118 Q CA 1.121 56.898 55.803 -0.044 0.000 0.840 118 Q CB -0.721 27.960 28.738 -0.094 0.000 0.898 118 Q HN 0.195 nan 8.270 nan 0.000 0.424 119 I N 0.151 120.705 120.570 -0.026 0.000 2.163 119 I HA -0.248 3.921 4.170 -0.003 0.000 0.243 119 I C 2.215 178.405 176.117 0.122 0.000 1.085 119 I CA 1.059 62.408 61.300 0.083 0.000 1.347 119 I CB -0.630 37.449 38.000 0.132 0.000 1.044 119 I HN -0.001 nan 8.210 nan 0.000 0.408 120 V N 0.554 120.444 119.914 -0.039 0.000 2.295 120 V HA -0.302 3.817 4.120 -0.003 0.000 0.246 120 V C 2.689 178.652 176.094 -0.220 0.000 1.049 120 V CA 1.780 63.961 62.300 -0.199 0.000 1.024 120 V CB -1.320 30.162 31.823 -0.568 0.000 0.648 120 V HN 0.502 nan 8.190 nan 0.000 0.447 121 A N -0.032 122.668 122.820 -0.201 0.000 1.884 121 A HA -0.292 4.026 4.320 -0.003 0.000 0.219 121 A C 2.200 179.703 177.584 -0.136 0.000 1.197 121 A CA 2.571 54.539 52.037 -0.115 0.000 0.637 121 A CB -0.763 18.209 19.000 -0.047 0.000 0.827 121 A HN 0.456 nan 8.150 nan 0.000 0.450 122 L N -1.452 119.653 121.223 -0.197 0.000 1.994 122 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 122 L C 1.938 178.552 176.870 -0.427 0.000 1.071 122 L CA 1.933 56.553 54.840 -0.367 0.000 0.745 122 L CB -0.853 40.866 42.059 -0.568 0.000 0.892 122 L HN 0.352 nan 8.230 nan 0.000 0.431 123 F N 0.171 120.066 119.950 -0.092 0.000 2.816 123 F HA 0.018 4.543 4.527 -0.003 0.000 0.302 123 F C 2.158 177.913 175.800 -0.075 0.000 1.178 123 F CA 0.708 58.663 58.000 -0.076 0.000 1.421 123 F CB -0.571 38.386 39.000 -0.072 0.000 1.114 123 F HN 0.422 nan 8.300 nan 0.000 0.573 124 E N 0.311 120.508 120.200 -0.005 0.000 2.415 124 E HA 0.053 4.402 4.350 -0.003 0.000 0.197 124 E C 0.651 177.240 176.600 -0.019 0.000 1.007 124 E CA 0.044 56.436 56.400 -0.013 0.000 0.890 124 E CB -0.033 29.641 29.700 -0.043 0.000 0.891 124 E HN 0.284 nan 8.360 nan 0.000 0.496 125 L N 3.375 124.568 121.223 -0.050 0.000 2.543 125 L HA -0.029 4.310 4.340 -0.003 0.000 0.285 125 L C -0.305 176.551 176.870 -0.022 0.000 1.236 125 L CA -0.011 54.802 54.840 -0.045 0.000 0.871 125 L CB -0.026 41.986 42.059 -0.078 0.000 1.121 125 L HN 0.145 nan 8.230 nan 0.000 0.501 126 D N 3.031 123.423 120.400 -0.013 0.000 2.493 126 D HA -0.046 4.592 4.640 -0.003 0.000 0.240 126 D C 0.490 176.788 176.300 -0.002 0.000 1.142 126 D CA 0.257 54.255 54.000 -0.003 0.000 0.872 126 D CB -0.068 40.730 40.800 -0.003 0.000 1.173 126 D HN 0.484 nan 8.370 nan 0.000 0.467 127 N N 0.713 119.419 118.700 0.010 0.000 2.740 127 N HA -0.278 4.461 4.740 -0.003 0.000 0.248 127 N C 0.706 176.226 175.510 0.018 0.000 1.062 127 N CA 0.495 53.555 53.050 0.016 0.000 0.704 127 N CB -0.590 37.902 38.487 0.009 0.000 0.968 127 N HN 0.592 nan 8.380 nan 0.000 0.547 128 A N 0.258 123.095 122.820 0.027 0.000 1.877 128 A HA -0.099 4.220 4.320 -0.003 0.000 0.216 128 A C 2.198 179.816 177.584 0.056 0.000 1.186 128 A CA 1.471 53.513 52.037 0.009 0.000 0.620 128 A CB -0.205 18.791 19.000 -0.006 0.000 0.822 128 A HN 0.297 nan 8.150 nan 0.000 0.443 129 I N 0.068 120.714 120.570 0.126 0.000 2.076 129 I HA -0.268 3.900 4.170 -0.003 0.000 0.237 129 I C 2.429 178.593 176.117 0.077 0.000 1.059 129 I CA 2.083 63.465 61.300 0.138 0.000 1.317 129 I CB -0.560 37.512 38.000 0.121 0.000 1.037 129 I HN 0.320 nan 8.210 nan 0.000 0.398 130 E N 0.263 120.495 120.200 0.053 0.000 2.086 130 E HA -0.249 4.099 4.350 -0.003 0.000 0.200 130 E C 2.280 178.896 176.600 0.026 0.000 1.012 130 E CA 1.363 57.784 56.400 0.035 0.000 0.812 130 E CB -0.333 29.383 29.700 0.026 0.000 0.743 130 E HN 0.295 nan 8.360 nan 0.000 0.453 131 R N -0.124 120.387 120.500 0.018 0.000 2.088 131 R HA -0.153 4.185 4.340 -0.003 0.000 0.232 131 R C 2.194 178.495 176.300 0.002 0.000 1.136 131 R CA 1.229 57.330 56.100 0.002 0.000 0.926 131 R CB -0.716 29.576 30.300 -0.015 0.000 0.837 131 R HN 0.171 nan 8.270 nan 0.000 0.429 132 L N 0.692 121.916 121.223 0.003 0.000 1.978 132 L HA -0.232 4.106 4.340 -0.003 0.000 0.218 132 L C 2.582 179.468 176.870 0.027 0.000 1.075 132 L CA 1.570 56.415 54.840 0.009 0.000 0.767 132 L CB -1.354 40.726 42.059 0.036 0.000 0.890 132 L HN 0.048 nan 8.230 nan 0.000 0.434 133 V N -0.016 119.923 119.914 0.042 0.000 2.277 133 V HA -0.356 3.763 4.120 -0.003 0.000 0.253 133 V C 2.465 178.575 176.094 0.027 0.000 1.067 133 V CA 2.019 64.344 62.300 0.040 0.000 1.047 133 V CB -1.102 30.747 31.823 0.044 0.000 0.649 133 V HN 0.577 nan 8.190 nan 0.000 0.447 134 A N -2.302 120.529 122.820 0.020 0.000 2.238 134 A HA 0.019 4.338 4.320 -0.003 0.000 0.208 134 A C 1.118 178.707 177.584 0.008 0.000 1.177 134 A CA 0.046 52.091 52.037 0.013 0.000 0.804 134 A CB -0.650 18.357 19.000 0.011 0.000 0.823 134 A HN 0.539 nan 8.150 nan 0.000 0.482 135 C N 0.615 119.919 119.300 0.007 0.000 2.648 135 C HA 0.210 4.669 4.460 -0.003 0.000 0.419 135 C C 1.789 176.782 174.990 0.005 0.000 1.352 135 C CA 0.018 59.037 59.018 0.002 0.000 1.816 135 C CB 0.206 27.944 27.740 -0.002 0.000 2.598 135 C HN 0.710 nan 8.230 nan 0.000 0.598 136 Q N 1.619 121.420 119.800 0.002 0.000 2.042 136 Q HA 0.090 4.428 4.340 -0.003 0.000 0.194 136 Q C 1.292 177.293 176.000 0.003 0.000 0.978 136 Q CA 1.014 56.819 55.803 0.003 0.000 0.828 136 Q CB -0.404 28.335 28.738 0.002 0.000 0.901 136 Q HN 0.774 nan 8.270 nan 0.000 0.461 137 S N 1.026 116.726 115.700 -0.000 0.000 2.579 137 S HA 0.089 4.557 4.470 -0.003 0.000 0.275 137 S C -1.933 172.666 174.600 -0.002 0.000 1.345 137 S CA -1.002 57.197 58.200 -0.001 0.000 1.031 137 S CB 0.607 63.806 63.200 -0.003 0.000 0.892 137 S HN 0.070 nan 8.310 nan 0.000 0.529 138 P HA 0.018 nan 4.420 nan 0.000 0.230 138 P C 1.077 178.373 177.300 -0.007 0.000 1.158 138 P CA 0.577 63.676 63.100 -0.002 0.000 0.769 138 P CB 0.221 31.922 31.700 0.003 0.000 0.807 139 K N 0.696 121.091 120.400 -0.007 0.000 2.002 139 K HA -0.162 4.157 4.320 -0.003 0.000 0.209 139 K C 1.825 178.415 176.600 -0.016 0.000 1.048 139 K CA 1.375 57.655 56.287 -0.011 0.000 0.930 139 K CB -0.161 32.334 32.500 -0.009 0.000 0.714 139 K HN 0.159 nan 8.250 nan 0.000 0.438 140 E N 0.336 120.527 120.200 -0.015 0.000 2.118 140 E HA -0.192 4.157 4.350 -0.003 0.000 0.195 140 E C 2.084 178.666 176.600 -0.030 0.000 0.992 140 E CA 1.345 57.733 56.400 -0.020 0.000 0.804 140 E CB -0.247 29.444 29.700 -0.015 0.000 0.741 140 E HN 0.120 nan 8.360 nan 0.000 0.458 141 V N 3.033 122.930 119.914 -0.028 0.000 2.261 141 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 141 V C 2.458 178.520 176.094 -0.055 0.000 1.047 141 V CA 1.872 64.148 62.300 -0.041 0.000 1.015 141 V CB -0.659 31.148 31.823 -0.027 0.000 0.642 141 V HN 0.383 nan 8.190 nan 0.000 0.446 142 L N -1.656 119.542 121.223 -0.042 0.000 2.554 142 L HA 0.191 4.529 4.340 -0.003 0.000 0.226 142 L C 1.068 177.909 176.870 -0.049 0.000 1.137 142 L CA 0.849 55.660 54.840 -0.048 0.000 0.863 142 L CB -0.411 41.627 42.059 -0.034 0.000 0.985 142 L HN 0.253 nan 8.230 nan 0.000 0.451 146 E N 1.870 122.029 120.200 -0.069 0.000 2.049 146 E HA -0.283 4.065 4.350 -0.003 0.000 0.198 146 E C 1.920 178.492 176.600 -0.047 0.000 1.007 146 E CA 2.527 58.897 56.400 -0.050 0.000 0.809 146 E CB -0.165 29.512 29.700 -0.039 0.000 0.749 146 E HN 0.671 nan 8.360 nan 0.000 0.450 147 E N -0.479 119.690 120.200 -0.051 0.000 2.085 147 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 147 E C 2.079 178.651 176.600 -0.048 0.000 0.994 147 E CA 1.289 57.662 56.400 -0.045 0.000 0.801 147 E CB -0.244 29.427 29.700 -0.048 0.000 0.743 147 E HN 0.199 nan 8.360 nan 0.000 0.453 148 S N 0.447 116.106 115.700 -0.069 0.000 2.421 148 S HA -0.217 4.252 4.470 -0.003 0.000 0.239 148 S C 1.600 176.175 174.600 -0.042 0.000 1.054 148 S CA 1.417 59.574 58.200 -0.072 0.000 1.035 148 S CB -0.187 62.946 63.200 -0.112 0.000 0.840 148 S HN 0.275 nan 8.310 nan 0.000 0.475 149 K N 0.715 121.093 120.400 -0.036 0.000 2.283 149 K HA -0.057 4.261 4.320 -0.003 0.000 0.202 149 K C 0.779 177.376 176.600 -0.004 0.000 1.048 149 K CA 1.011 57.286 56.287 -0.019 0.000 0.948 149 K CB -0.167 32.321 32.500 -0.022 0.000 0.742 149 K HN 0.508 nan 8.250 nan 0.000 0.458 150 D N 1.001 121.398 120.400 -0.006 0.000 2.328 150 D HA -0.044 4.595 4.640 -0.003 0.000 0.226 150 D C 0.416 176.725 176.300 0.015 0.000 1.066 150 D CA 0.228 54.229 54.000 0.002 0.000 0.861 150 D CB 0.324 41.122 40.800 -0.003 0.000 0.912 150 D HN -0.013 nan 8.370 nan 0.000 0.521 151 S N 1.670 117.385 115.700 0.024 0.000 2.528 151 S HA 0.139 4.607 4.470 -0.003 0.000 0.277 151 S C -1.725 172.926 174.600 0.086 0.000 1.297 151 S CA -1.275 56.958 58.200 0.055 0.000 1.052 151 S CB 1.804 65.038 63.200 0.056 0.000 0.917 151 S HN -0.215 nan 8.310 nan 0.000 0.492 152 P HA -0.019 nan 4.420 nan 0.000 0.228 152 P C 0.425 177.754 177.300 0.049 0.000 1.151 152 P CA 0.723 63.856 63.100 0.055 0.000 0.770 152 P CB -0.101 31.620 31.700 0.035 0.000 0.786 153 Y N -0.650 119.650 120.300 0.000 0.000 2.465 153 Y HA -0.087 4.461 4.550 -0.002 0.000 0.289 153 Y C 1.728 177.630 175.900 0.002 0.000 1.150 153 Y CA 1.252 59.354 58.100 0.004 0.000 1.293 153 Y CB -0.412 38.052 38.460 0.007 0.000 0.977 153 Y HN -0.060 nan 8.280 nan 0.000 0.556 154 L N -0.478 120.818 121.223 0.123 0.000 2.906 154 L HA 0.152 4.490 4.340 -0.003 0.000 0.255 154 L C 0.189 177.079 176.870 0.033 0.000 1.166 154 L CA 0.007 54.892 54.840 0.074 0.000 0.977 154 L CB 0.280 42.377 42.059 0.063 0.000 1.313 154 L HN 0.087 nan 8.230 nan 0.000 0.549 155 E N 0.000 120.210 120.200 0.017 0.000 2.725 155 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 155 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440