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 2w8g_1_C DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERRAGNG FFRNLFD 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.029 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2 A N 2.120 124.928 122.820 -0.021 0.000 1.859 2 A HA -0.226 4.096 4.320 0.003 0.000 0.217 2 A C 1.891 179.461 177.584 -0.024 0.000 1.198 2 A CA 2.206 54.230 52.037 -0.022 0.000 0.629 2 A CB -1.218 17.771 19.000 -0.017 0.000 0.830 2 A HN 0.565 nan 8.150 nan 0.000 0.446 3 N N -0.524 118.168 118.700 -0.013 0.000 2.084 3 N HA -0.130 4.612 4.740 0.003 0.000 0.190 3 N C 1.646 177.141 175.510 -0.024 0.000 1.030 3 N CA 1.241 54.299 53.050 0.014 0.000 0.849 3 N CB -0.258 38.252 38.487 0.038 0.000 1.012 3 N HN 0.377 nan 8.380 nan 0.000 0.423 4 L N 1.126 122.297 121.223 -0.086 0.000 2.042 4 L HA -0.066 4.275 4.340 0.003 0.000 0.210 4 L C 2.005 178.717 176.870 -0.262 0.000 1.076 4 L CA 1.560 56.271 54.840 -0.216 0.000 0.749 4 L CB -0.544 41.414 42.059 -0.168 0.000 0.893 4 L HN 0.260 nan 8.230 nan 0.000 0.432 5 M N -1.168 118.342 119.600 -0.150 0.000 2.108 5 M HA -0.265 4.217 4.480 0.003 0.000 0.261 5 M C 2.488 178.710 176.300 -0.130 0.000 1.066 5 M CA 1.867 57.092 55.300 -0.126 0.000 1.107 5 M CB -0.301 32.259 32.600 -0.067 0.000 1.356 5 M HN 0.230 nan 8.290 nan 0.000 0.406 6 R N 0.286 120.736 120.500 -0.084 0.000 2.073 6 R HA -0.190 4.152 4.340 0.003 0.000 0.234 6 R C 2.086 178.334 176.300 -0.087 0.000 1.134 6 R CA 1.462 57.546 56.100 -0.026 0.000 0.952 6 R CB -0.371 29.962 30.300 0.054 0.000 0.850 6 R HN 0.244 nan 8.270 nan 0.000 0.433 7 L N 1.324 122.379 121.223 -0.279 0.000 2.017 7 L HA -0.172 4.170 4.340 0.003 0.000 0.208 7 L C 1.783 178.187 176.870 -0.777 0.000 1.073 7 L CA 1.920 56.255 54.840 -0.842 0.000 0.745 7 L CB -0.341 40.934 42.059 -1.306 0.000 0.894 7 L HN 0.062 nan 8.230 nan 0.000 0.432 8 K N -1.133 118.859 120.400 -0.681 0.000 2.026 8 K HA -0.163 4.158 4.320 0.003 0.000 0.208 8 K C 2.347 178.742 176.600 -0.342 0.000 1.048 8 K CA 1.505 57.434 56.287 -0.596 0.000 0.929 8 K CB -0.420 31.894 32.500 -0.309 0.000 0.713 8 K HN 0.371 nan 8.250 nan 0.000 0.439 9 S N 1.190 116.773 115.700 -0.196 0.000 2.370 9 S HA -0.193 4.279 4.470 0.003 0.000 0.226 9 S C 1.438 175.976 174.600 -0.103 0.000 1.033 9 S CA 1.780 59.928 58.200 -0.086 0.000 1.011 9 S CB -0.283 62.883 63.200 -0.057 0.000 0.852 9 S HN 0.205 nan 8.310 nan 0.000 0.457 10 D N 0.901 121.206 120.400 -0.160 0.000 2.144 10 D HA -0.009 4.633 4.640 0.003 0.000 0.200 10 D C 1.887 178.086 176.300 -0.168 0.000 0.978 10 D CA 0.856 54.789 54.000 -0.112 0.000 0.833 10 D CB -0.293 40.475 40.800 -0.052 0.000 0.961 10 D HN 0.382 nan 8.370 nan 0.000 0.470 11 L N -0.863 120.132 121.223 -0.380 0.000 2.179 11 L HA -0.041 4.301 4.340 0.003 0.000 0.208 11 L C 1.589 178.312 176.870 -0.245 0.000 1.096 11 L CA 0.608 55.183 54.840 -0.442 0.000 0.779 11 L CB 0.020 41.549 42.059 -0.884 0.000 0.922 11 L HN -0.017 nan 8.230 nan 0.000 0.443 12 F N -1.359 118.587 119.950 -0.007 0.000 2.637 12 F HA 0.115 4.643 4.527 0.002 0.000 0.284 12 F C 1.918 177.730 175.800 0.021 0.000 1.105 12 F CA 0.133 58.147 58.000 0.022 0.000 1.356 12 F CB -0.417 38.592 39.000 0.016 0.000 1.096 12 F HN 0.006 nan 8.300 nan 0.000 0.616 13 N N -0.323 118.470 118.700 0.156 0.000 2.282 13 N HA 0.075 4.817 4.740 0.003 0.000 0.185 13 N C 1.375 176.926 175.510 0.068 0.000 1.099 13 N CA -0.045 53.066 53.050 0.101 0.000 0.878 13 N CB 0.307 38.835 38.487 0.068 0.000 0.993 13 N HN 0.086 nan 8.380 nan 0.000 0.481 14 R N 0.570 121.104 120.500 0.056 0.000 2.334 14 R HA 0.136 4.478 4.340 0.003 0.000 0.216 14 R C -0.097 176.236 176.300 0.056 0.000 0.905 14 R CA 0.170 56.297 56.100 0.044 0.000 1.064 14 R CB 0.400 30.718 30.300 0.029 0.000 1.046 14 R HN 0.100 nan 8.270 nan 0.000 0.508 15 S N -0.536 115.211 115.700 0.078 0.000 2.567 15 S HA 0.486 4.958 4.470 0.003 0.000 0.270 15 S C -3.001 171.664 174.600 0.108 0.000 1.152 15 S CA -1.438 56.813 58.200 0.084 0.000 0.835 15 S CB 1.988 65.239 63.200 0.086 0.000 1.115 15 S HN -0.210 nan 8.310 nan 0.000 0.459 16 P HA 0.341 nan 4.420 nan 0.000 0.275 16 P C -0.278 177.109 177.300 0.145 0.000 1.266 16 P CA -0.789 62.374 63.100 0.106 0.000 0.793 16 P CB 0.306 32.053 31.700 0.078 0.000 1.074 17 M N 0.538 120.228 119.600 0.150 0.000 2.226 17 M HA 0.136 4.618 4.480 0.003 0.000 0.324 17 M C -0.304 176.120 176.300 0.207 0.000 1.112 17 M CA -0.518 54.905 55.300 0.206 0.000 1.176 17 M CB 0.166 32.879 32.600 0.189 0.000 1.430 17 M HN 0.290 nan 8.290 nan 0.000 0.462 18 Y N 6.306 126.674 120.300 0.114 0.000 2.729 18 Y HA 0.118 4.671 4.550 0.005 0.000 0.331 18 Y C -1.801 174.066 175.900 -0.055 0.000 1.208 18 Y CA -1.478 56.622 58.100 -0.000 0.000 1.521 18 Y CB 0.167 38.604 38.460 -0.038 0.000 1.233 18 Y HN 0.464 nan 8.280 nan 0.000 0.539 19 P HA 0.178 nan 4.420 nan 0.000 0.245 19 P C 0.196 177.107 177.300 -0.648 0.000 1.212 19 P CA 1.193 64.060 63.100 -0.389 0.000 0.774 19 P CB -0.014 31.550 31.700 -0.226 0.000 0.999 20 G N 1.133 108.904 108.800 -1.715 0.000 2.663 20 G HA2 -0.080 3.882 3.960 0.003 0.000 0.686 20 G HA3 -0.080 3.882 3.960 0.003 0.000 0.686 20 G C -3.212 171.117 174.900 -0.951 0.000 1.288 20 G CA -0.807 43.398 45.100 -1.492 0.000 0.836 20 G HN 0.054 nan 8.290 nan 0.000 0.584 21 P HA 0.454 nan 4.420 nan 0.000 0.278 21 P C 0.325 177.605 177.300 -0.034 0.000 1.238 21 P CA 0.247 63.201 63.100 -0.243 0.000 0.794 21 P CB 1.231 32.769 31.700 -0.270 0.000 0.955 22 T N -1.791 112.760 114.554 -0.005 0.000 2.940 22 T HA 0.346 4.698 4.350 0.003 0.000 0.288 22 T C 1.149 175.876 174.700 0.046 0.000 1.045 22 T CA -0.862 61.263 62.100 0.042 0.000 1.018 22 T CB 1.719 70.595 68.868 0.012 0.000 1.151 22 T HN 0.292 nan 8.240 nan 0.000 0.529 23 K N -0.066 120.363 120.400 0.049 0.000 2.103 23 K HA -0.151 4.170 4.320 0.003 0.000 0.207 23 K C 1.232 177.815 176.600 -0.027 0.000 1.048 23 K CA 1.643 57.940 56.287 0.017 0.000 0.930 23 K CB -0.209 32.279 32.500 -0.022 0.000 0.716 23 K HN 0.529 nan 8.250 nan 0.000 0.444 24 D N 0.667 121.053 120.400 -0.023 0.000 2.269 24 D HA -0.065 4.577 4.640 0.003 0.000 0.208 24 D C -0.209 176.084 176.300 -0.012 0.000 0.963 24 D CA 0.985 54.969 54.000 -0.027 0.000 0.864 24 D CB 0.197 40.984 40.800 -0.022 0.000 0.936 24 D HN 0.238 nan 8.370 nan 0.000 0.505 25 D N 0.978 121.378 120.400 -0.000 0.000 2.656 25 D HA 0.154 4.796 4.640 0.003 0.000 0.303 25 D C -2.423 173.882 176.300 0.008 0.000 1.199 25 D CA -1.070 52.935 54.000 0.007 0.000 0.797 25 D CB 2.037 42.848 40.800 0.018 0.000 1.170 25 D HN 0.134 nan 8.370 nan 0.000 0.509 26 P HA 0.259 nan 4.420 nan 0.000 0.274 26 P C -0.430 176.867 177.300 -0.005 0.000 1.246 26 P CA -0.698 62.408 63.100 0.010 0.000 0.795 26 P CB 1.590 33.315 31.700 0.041 0.000 1.006 27 L N 0.327 121.536 121.223 -0.022 0.000 2.401 27 L HA 0.507 4.849 4.340 0.003 0.000 0.266 27 L C -0.659 176.220 176.870 0.016 0.000 0.991 27 L CA -0.138 54.690 54.840 -0.021 0.000 0.818 27 L CB 2.111 44.115 42.059 -0.092 0.000 1.321 27 L HN 0.235 nan 8.230 nan 0.000 0.413 28 T N 3.891 118.477 114.554 0.053 0.000 2.749 28 T HA 0.623 4.975 4.350 0.003 0.000 0.287 28 T C -0.756 174.019 174.700 0.125 0.000 0.970 28 T CA -0.257 61.887 62.100 0.073 0.000 0.980 28 T CB 1.004 69.909 68.868 0.062 0.000 0.924 28 T HN 0.368 nan 8.240 nan 0.000 0.456 29 V N 4.088 124.075 119.914 0.121 0.000 2.459 29 V HA 0.469 4.591 4.120 0.003 0.000 0.295 29 V C 0.359 176.531 176.094 0.129 0.000 1.029 29 V CA -0.723 61.684 62.300 0.178 0.000 0.874 29 V CB 1.966 33.873 31.823 0.139 0.000 0.985 29 V HN 0.879 nan 8.190 nan 0.000 0.438 30 T N 6.226 120.861 114.554 0.136 0.000 2.771 30 T HA 0.644 4.995 4.350 0.003 0.000 0.281 30 T C -0.662 174.053 174.700 0.025 0.000 0.982 30 T CA -0.274 61.864 62.100 0.064 0.000 0.978 30 T CB 1.078 69.972 68.868 0.044 0.000 0.930 30 T HN 0.228 nan 8.240 nan 0.000 0.447 31 L N 2.866 124.068 121.223 -0.035 0.000 2.334 31 L HA 0.826 5.167 4.340 0.003 0.000 0.276 31 L C 0.401 177.141 176.870 -0.217 0.000 1.014 31 L CA -0.064 54.678 54.840 -0.164 0.000 0.815 31 L CB 1.822 43.779 42.059 -0.170 0.000 1.268 31 L HN 0.827 nan 8.230 nan 0.000 0.428 32 G N 2.161 110.734 108.800 -0.377 0.000 2.731 32 G HA2 0.584 4.546 3.960 0.003 0.000 0.298 32 G HA3 0.584 4.546 3.960 0.003 0.000 0.298 32 G C -1.707 172.868 174.900 -0.542 0.000 1.424 32 G CA -0.316 44.595 45.100 -0.316 0.000 1.029 32 G HN 0.177 nan 8.290 nan 0.000 0.518 33 F N 0.884 120.697 119.950 -0.228 0.000 2.421 33 F HA 0.561 5.090 4.527 0.003 0.000 0.337 33 F C 0.712 176.341 175.800 -0.285 0.000 1.105 33 F CA -0.448 57.376 58.000 -0.293 0.000 1.049 33 F CB 2.727 41.501 39.000 -0.378 0.000 1.139 33 F HN 0.212 nan 8.300 nan 0.000 0.479 34 T N 4.800 119.205 114.554 -0.249 0.000 2.809 34 T HA 0.387 4.739 4.350 0.003 0.000 0.296 34 T C -0.943 173.689 174.700 -0.112 0.000 1.015 34 T CA -0.422 61.473 62.100 -0.342 0.000 0.954 34 T CB 0.861 69.183 68.868 -0.909 0.000 0.950 34 T HN 0.329 nan 8.240 nan 0.000 0.450 35 L N 4.108 125.361 121.223 0.050 0.000 2.257 35 L HA 0.390 4.732 4.340 0.003 0.000 0.290 35 L C 1.051 178.109 176.870 0.314 0.000 1.044 35 L CA 0.290 55.248 54.840 0.197 0.000 0.810 35 L CB 0.875 43.028 42.059 0.156 0.000 1.193 35 L HN 0.628 nan 8.230 nan 0.000 0.425 36 Q N 1.942 121.894 119.800 0.253 0.000 2.259 36 Q HA 0.181 4.523 4.340 0.003 0.000 0.201 36 Q C -0.459 175.502 176.000 -0.066 0.000 0.938 36 Q CA 0.514 56.399 55.803 0.137 0.000 0.872 36 Q CB 0.685 29.476 28.738 0.089 0.000 0.971 36 Q HN 0.695 nan 8.270 nan 0.000 0.494 37 D N -1.009 119.431 120.400 0.067 0.000 2.787 37 D HA 0.228 4.869 4.640 0.003 0.000 0.215 37 D C -1.620 174.800 176.300 0.199 0.000 1.246 37 D CA -0.360 53.623 54.000 -0.029 0.000 0.798 37 D CB 1.357 42.132 40.800 -0.042 0.000 1.649 37 D HN -0.056 nan 8.370 nan 0.000 0.507 38 I N 4.071 124.808 120.570 0.279 0.000 2.281 38 I HA 0.125 4.297 4.170 0.003 0.000 0.293 38 I C 1.486 177.735 176.117 0.220 0.000 1.085 38 I CA -0.485 60.906 61.300 0.152 0.000 1.257 38 I CB 1.268 39.230 38.000 -0.062 0.000 1.430 38 I HN 0.293 nan 8.210 nan 0.000 0.489 39 V N 5.207 125.213 119.914 0.154 0.000 2.379 39 V HA -0.061 4.061 4.120 0.003 0.000 0.245 39 V C 0.877 177.102 176.094 0.219 0.000 1.044 39 V CA 1.429 63.823 62.300 0.157 0.000 1.036 39 V CB -0.466 31.410 31.823 0.089 0.000 0.664 39 V HN 0.720 nan 8.190 nan 0.000 0.453 40 K N -0.979 119.524 120.400 0.172 0.000 2.568 40 K HA 0.595 4.917 4.320 0.003 0.000 0.273 40 K C -2.212 174.419 176.600 0.053 0.000 0.951 40 K CA -0.437 55.950 56.287 0.167 0.000 0.854 40 K CB 2.854 35.414 32.500 0.101 0.000 1.424 40 K HN -0.091 nan 8.250 nan 0.000 0.427 41 V N 1.857 121.818 119.914 0.079 0.000 2.841 41 V HA 0.368 4.489 4.120 0.003 0.000 0.310 41 V C -1.499 174.614 176.094 0.031 0.000 1.090 41 V CA -0.683 61.611 62.300 -0.009 0.000 0.930 41 V CB 2.024 33.800 31.823 -0.079 0.000 1.014 41 V HN 0.815 nan 8.190 nan 0.000 0.425 42 D N 1.868 122.263 120.400 -0.008 0.000 2.440 42 D HA 0.262 4.904 4.640 0.003 0.000 0.252 42 D C 0.826 177.118 176.300 -0.014 0.000 1.180 42 D CA -0.013 53.987 54.000 0.000 0.000 0.894 42 D CB 2.029 42.823 40.800 -0.010 0.000 1.111 42 D HN 0.531 nan 8.370 nan 0.000 0.544 43 S N 1.332 117.032 115.700 0.001 0.000 2.562 43 S HA -0.091 4.381 4.470 0.003 0.000 0.221 43 S C 1.624 176.218 174.600 -0.011 0.000 0.975 43 S CA 0.708 58.903 58.200 -0.008 0.000 0.918 43 S CB -0.031 63.171 63.200 0.003 0.000 0.772 43 S HN 0.309 nan 8.310 nan 0.000 0.531 44 S N 1.455 117.151 115.700 -0.007 0.000 2.501 44 S HA 0.008 4.480 4.470 0.003 0.000 0.220 44 S C 1.568 176.160 174.600 -0.014 0.000 0.997 44 S CA 0.691 58.886 58.200 -0.008 0.000 0.919 44 S CB -0.561 62.638 63.200 -0.001 0.000 0.778 44 S HN 0.703 nan 8.310 nan 0.000 0.523 45 T N -1.916 112.626 114.554 -0.020 0.000 3.043 45 T HA 0.296 4.647 4.350 0.003 0.000 0.272 45 T C 0.076 174.750 174.700 -0.043 0.000 0.990 45 T CA -0.294 61.790 62.100 -0.027 0.000 0.897 45 T CB -0.473 68.380 68.868 -0.024 0.000 1.111 45 T HN 0.225 nan 8.240 nan 0.000 0.529 46 N N 2.369 121.037 118.700 -0.052 0.000 2.688 46 N HA -0.137 4.605 4.740 0.003 0.000 0.258 46 N C -0.918 174.517 175.510 -0.125 0.000 1.016 46 N CA 0.886 53.888 53.050 -0.081 0.000 0.747 46 N CB -1.195 37.251 38.487 -0.069 0.000 0.895 46 N HN 0.759 nan 8.380 nan 0.000 0.543 47 E N -0.603 119.518 120.200 -0.130 0.000 2.210 47 E HA 0.600 4.951 4.350 0.003 0.000 0.266 47 E C -0.492 175.977 176.600 -0.218 0.000 0.883 47 E CA -0.847 55.442 56.400 -0.185 0.000 0.761 47 E CB 2.162 31.804 29.700 -0.095 0.000 1.156 47 E HN -0.039 nan 8.360 nan 0.000 0.412 48 V N 2.341 122.015 119.914 -0.400 0.000 2.715 48 V HA 0.322 4.444 4.120 0.003 0.000 0.310 48 V C -0.870 175.177 176.094 -0.079 0.000 1.054 48 V CA -0.894 61.229 62.300 -0.296 0.000 0.928 48 V CB 2.084 33.672 31.823 -0.392 0.000 1.007 48 V HN 0.635 nan 8.190 nan 0.000 0.437 49 D N 3.584 124.007 120.400 0.039 0.000 2.344 49 D HA 0.610 5.251 4.640 0.003 0.000 0.239 49 D C -0.584 175.817 176.300 0.168 0.000 1.064 49 D CA -0.079 54.003 54.000 0.137 0.000 0.829 49 D CB 1.627 42.477 40.800 0.082 0.000 1.129 49 D HN 0.288 nan 8.370 nan 0.000 0.506 50 L N 1.340 122.714 121.223 0.252 0.000 2.334 50 L HA 0.657 4.999 4.340 0.003 0.000 0.272 50 L C -0.414 176.570 176.870 0.190 0.000 1.020 50 L CA -1.200 53.791 54.840 0.252 0.000 0.812 50 L CB 1.863 44.127 42.059 0.342 0.000 1.264 50 L HN -0.003 nan 8.230 nan 0.000 0.439 51 V N 2.506 122.515 119.914 0.158 0.000 2.444 51 V HA 0.508 4.630 4.120 0.003 0.000 0.294 51 V C -0.998 175.168 176.094 0.121 0.000 1.022 51 V CA -0.502 61.810 62.300 0.020 0.000 0.850 51 V CB 1.364 33.184 31.823 -0.006 0.000 0.992 51 V HN 0.696 nan 8.190 nan 0.000 0.426 52 Y N 3.873 124.226 120.300 0.087 0.000 2.689 52 Y HA 0.850 5.401 4.550 0.003 0.000 0.333 52 Y C -1.224 174.763 175.900 0.146 0.000 1.190 52 Y CA -2.006 56.147 58.100 0.088 0.000 1.063 52 Y CB 1.497 40.005 38.460 0.079 0.000 1.294 52 Y HN 0.621 nan 8.280 nan 0.000 0.466 53 Y N -0.738 119.705 120.300 0.237 0.000 2.462 53 Y HA 0.732 5.283 4.550 0.003 0.000 0.346 53 Y C -1.094 174.874 175.900 0.112 0.000 0.976 53 Y CA -1.581 56.580 58.100 0.102 0.000 1.044 53 Y CB 2.194 40.637 38.460 -0.027 0.000 1.230 53 Y HN 0.835 nan 8.280 nan 0.000 0.455 54 E N 3.432 123.720 120.200 0.148 0.000 2.145 54 E HA 0.186 4.537 4.350 0.003 0.000 0.270 54 E C -1.420 175.064 176.600 -0.194 0.000 0.906 54 E CA -0.885 55.370 56.400 -0.240 0.000 0.761 54 E CB 1.391 30.948 29.700 -0.239 0.000 1.116 54 E HN 0.859 nan 8.360 nan 0.000 0.408 55 Q N 4.149 123.801 119.800 -0.247 0.000 2.322 55 Q HA 0.172 4.514 4.340 0.003 0.000 0.256 55 Q C -1.054 174.875 176.000 -0.118 0.000 0.960 55 Q CA -0.301 55.430 55.803 -0.119 0.000 0.934 55 Q CB 0.968 29.665 28.738 -0.067 0.000 1.200 55 Q HN 0.510 nan 8.270 nan 0.000 0.435 56 Q N 3.443 123.242 119.800 -0.003 0.000 2.333 56 Q HA 0.521 4.863 4.340 0.003 0.000 0.267 56 Q C -1.128 174.995 176.000 0.205 0.000 1.012 56 Q CA -0.596 55.308 55.803 0.169 0.000 0.824 56 Q CB 2.597 31.557 28.738 0.370 0.000 1.290 56 Q HN 0.490 nan 8.270 nan 0.000 0.449 57 R N 2.260 122.911 120.500 0.252 0.000 2.673 57 R HA 0.639 4.981 4.340 0.003 0.000 0.281 57 R C -1.975 174.535 176.300 0.350 0.000 0.991 57 R CA -0.435 55.736 56.100 0.119 0.000 0.896 57 R CB 1.451 31.761 30.300 0.018 0.000 1.201 57 R HN 0.752 nan 8.270 nan 0.000 0.457 58 W N 1.701 123.022 121.300 0.035 0.000 2.937 58 W HA 0.489 5.151 4.660 0.004 0.000 0.360 58 W C -2.133 174.375 176.519 -0.017 0.000 1.215 58 W CA -1.007 56.354 57.345 0.027 0.000 1.183 58 W CB 0.818 30.335 29.460 0.094 0.000 1.458 58 W HN 0.491 nan 8.180 nan 0.000 0.574 59 K N 2.033 122.547 120.400 0.191 0.000 2.541 59 K HA 0.613 4.935 4.320 0.003 0.000 0.250 59 K C -1.954 174.654 176.600 0.014 0.000 0.950 59 K CA -0.571 55.722 56.287 0.010 0.000 0.805 59 K CB 1.338 33.818 32.500 -0.034 0.000 1.166 59 K HN 0.706 nan 8.250 nan 0.000 0.430 60 L N 4.392 125.590 121.223 -0.042 0.000 2.341 60 L HA 0.348 4.690 4.340 0.003 0.000 0.278 60 L C 0.712 177.528 176.870 -0.089 0.000 1.005 60 L CA -0.777 53.983 54.840 -0.134 0.000 0.818 60 L CB 1.747 43.674 42.059 -0.220 0.000 1.259 60 L HN 0.772 nan 8.230 nan 0.000 0.418 61 N N 0.287 118.938 118.700 -0.081 0.000 2.223 61 N HA -0.191 4.551 4.740 0.003 0.000 0.185 61 N C 1.691 177.200 175.510 -0.001 0.000 1.016 61 N CA 1.428 54.457 53.050 -0.035 0.000 0.863 61 N CB 0.115 38.589 38.487 -0.021 0.000 0.983 61 N HN 0.715 nan 8.380 nan 0.000 0.429 62 S N 0.039 115.737 115.700 -0.002 0.000 2.515 62 S HA 0.024 4.496 4.470 0.003 0.000 0.231 62 S C 1.317 175.968 174.600 0.084 0.000 0.987 62 S CA 0.525 58.755 58.200 0.051 0.000 0.936 62 S CB -0.176 63.071 63.200 0.077 0.000 0.766 62 S HN 0.262 nan 8.310 nan 0.000 0.528 63 L N 0.458 121.730 121.223 0.082 0.000 2.653 63 L HA 0.450 4.792 4.340 0.003 0.000 0.231 63 L C 0.570 177.582 176.870 0.237 0.000 1.153 63 L CA -0.122 54.812 54.840 0.157 0.000 0.933 63 L CB -0.068 42.080 42.059 0.147 0.000 1.175 63 L HN 0.378 nan 8.230 nan 0.000 0.473 64 M N 0.730 120.425 119.600 0.159 0.000 2.318 64 M HA 0.363 4.845 4.480 0.003 0.000 0.347 64 M C -1.253 175.210 176.300 0.271 0.000 1.175 64 M CA -0.484 54.878 55.300 0.103 0.000 1.075 64 M CB 1.443 34.050 32.600 0.012 0.000 1.614 64 M HN 0.148 nan 8.290 nan 0.000 0.456 65 W N 3.290 124.627 121.300 0.063 0.000 3.137 65 W HA 0.504 5.165 4.660 0.003 0.000 0.324 65 W C -1.986 174.623 176.519 0.149 0.000 1.253 65 W CA -0.961 56.436 57.345 0.086 0.000 1.183 65 W CB 0.358 29.803 29.460 -0.024 0.000 1.424 65 W HN 0.487 nan 8.180 nan 0.000 0.566 66 D N 2.908 123.530 120.400 0.371 0.000 2.339 66 D HA 0.300 4.942 4.640 0.003 0.000 0.241 66 D C -1.475 175.038 176.300 0.355 0.000 1.183 66 D CA -2.354 51.773 54.000 0.211 0.000 0.859 66 D CB 1.884 42.782 40.800 0.164 0.000 1.067 66 D HN 0.087 nan 8.370 nan 0.000 0.484 67 P HA -0.141 nan 4.420 nan 0.000 0.216 67 P C 0.922 178.337 177.300 0.191 0.000 1.150 67 P CA 1.152 64.380 63.100 0.213 0.000 0.843 67 P CB 0.166 31.807 31.700 -0.097 0.000 0.787 68 N N -0.394 118.356 118.700 0.084 0.000 2.205 68 N HA -0.178 4.564 4.740 0.003 0.000 0.186 68 N C 1.290 176.808 175.510 0.014 0.000 1.015 68 N CA 0.887 53.959 53.050 0.036 0.000 0.862 68 N CB -0.273 38.218 38.487 0.006 0.000 0.986 68 N HN 0.397 nan 8.380 nan 0.000 0.429 69 E N -0.464 119.747 120.200 0.019 0.000 2.502 69 E HA -0.043 4.309 4.350 0.003 0.000 0.194 69 E C -0.321 175.962 176.600 -0.529 0.000 1.062 69 E CA 0.404 56.670 56.400 -0.224 0.000 0.867 69 E CB 0.275 29.810 29.700 -0.275 0.000 0.888 69 E HN 0.463 nan 8.360 nan 0.000 0.510 70 Y N -0.215 120.114 120.300 0.049 0.000 2.555 70 Y HA 0.307 4.858 4.550 0.003 0.000 0.317 70 Y C 0.806 176.715 175.900 0.015 0.000 0.928 70 Y CA -0.535 57.562 58.100 -0.004 0.000 1.116 70 Y CB 1.195 39.608 38.460 -0.078 0.000 1.169 70 Y HN 0.014 nan 8.280 nan 0.000 0.627 71 G N 1.320 110.170 108.800 0.083 0.000 2.305 71 G HA2 -0.410 3.552 3.960 0.003 0.000 0.287 71 G HA3 -0.410 3.552 3.960 0.003 0.000 0.287 71 G C 0.403 175.354 174.900 0.085 0.000 1.036 71 G CA 0.690 45.826 45.100 0.061 0.000 0.887 71 G HN 0.850 nan 8.290 nan 0.000 0.505 72 N N -1.962 116.799 118.700 0.102 0.000 2.714 72 N HA -0.189 4.553 4.740 0.003 0.000 0.250 72 N C 0.554 176.138 175.510 0.124 0.000 1.117 72 N CA 0.739 53.840 53.050 0.085 0.000 0.719 72 N CB -0.701 37.809 38.487 0.039 0.000 1.081 72 N HN 0.719 nan 8.380 nan 0.000 0.557 73 I N 0.823 121.519 120.570 0.210 0.000 2.533 73 I HA -0.024 4.148 4.170 0.003 0.000 0.284 73 I C 1.847 178.202 176.117 0.396 0.000 1.109 73 I CA 0.592 62.053 61.300 0.268 0.000 1.412 73 I CB 0.835 38.978 38.000 0.240 0.000 1.396 73 I HN 0.227 nan 8.210 nan 0.000 0.543 74 T N 0.339 115.072 114.554 0.297 0.000 2.990 74 T HA 0.231 4.583 4.350 0.003 0.000 0.250 74 T C -0.120 174.780 174.700 0.334 0.000 1.041 74 T CA -0.115 62.111 62.100 0.210 0.000 1.010 74 T CB -0.081 68.834 68.868 0.079 0.000 1.003 74 T HN 0.744 nan 8.240 nan 0.000 0.499 75 D N 0.349 121.009 120.400 0.434 0.000 2.671 75 D HA 0.560 5.202 4.640 0.003 0.000 0.273 75 D C -1.021 175.541 176.300 0.438 0.000 1.264 75 D CA -1.129 53.117 54.000 0.411 0.000 0.788 75 D CB 0.739 41.626 40.800 0.145 0.000 1.324 75 D HN 0.297 nan 8.370 nan 0.000 0.424 76 F N -3.193 116.872 119.950 0.191 0.000 2.741 76 F HA 0.750 5.279 4.527 0.003 0.000 0.311 76 F C -1.568 174.277 175.800 0.075 0.000 1.149 76 F CA -1.286 56.767 58.000 0.089 0.000 0.930 76 F CB 1.292 40.299 39.000 0.011 0.000 1.312 76 F HN 0.209 nan 8.300 nan 0.000 0.450 77 R N 1.232 121.884 120.500 0.253 0.000 2.532 77 R HA 0.772 5.114 4.340 0.003 0.000 0.295 77 R C -0.951 175.505 176.300 0.259 0.000 0.968 77 R CA -0.761 55.415 56.100 0.127 0.000 0.916 77 R CB 1.346 31.700 30.300 0.091 0.000 1.124 77 R HN 0.947 nan 8.270 nan 0.000 0.463 78 T N -0.450 114.203 114.554 0.165 0.000 2.853 78 T HA 0.189 4.540 4.350 0.003 0.000 0.311 78 T C -0.825 173.911 174.700 0.060 0.000 1.307 78 T CA -0.453 61.760 62.100 0.189 0.000 1.019 78 T CB 1.413 70.508 68.868 0.378 0.000 1.264 78 T HN 0.571 nan 8.240 nan 0.000 0.497 79 S N 1.925 117.639 115.700 0.023 0.000 2.546 79 S HA 0.321 4.793 4.470 0.003 0.000 0.290 79 S C 1.684 176.231 174.600 -0.089 0.000 1.290 79 S CA 0.286 58.472 58.200 -0.023 0.000 1.069 79 S CB 0.278 63.460 63.200 -0.030 0.000 0.846 79 S HN 0.941 nan 8.310 nan 0.000 0.495 80 A N 4.792 127.543 122.820 -0.116 0.000 2.070 80 A HA 0.135 4.457 4.320 0.003 0.000 0.220 80 A C 2.290 179.757 177.584 -0.194 0.000 1.159 80 A CA 1.561 53.448 52.037 -0.250 0.000 0.656 80 A CB -1.157 17.563 19.000 -0.467 0.000 0.800 80 A HN 1.363 nan 8.150 nan 0.000 0.453 81 A N -0.350 122.391 122.820 -0.132 0.000 2.172 81 A HA -0.069 4.253 4.320 0.003 0.000 0.216 81 A C 1.396 178.894 177.584 -0.144 0.000 1.154 81 A CA 1.441 53.412 52.037 -0.110 0.000 0.701 81 A CB -0.298 18.658 19.000 -0.073 0.000 0.789 81 A HN 0.435 nan 8.150 nan 0.000 0.465 82 D N -0.356 119.908 120.400 -0.226 0.000 2.323 82 D HA 0.141 4.783 4.640 0.003 0.000 0.209 82 D C 0.783 176.837 176.300 -0.411 0.000 0.973 82 D CA 0.679 54.414 54.000 -0.442 0.000 0.874 82 D CB 0.107 40.449 40.800 -0.763 0.000 0.930 82 D HN 0.728 nan 8.370 nan 0.000 0.521 83 I N -4.361 116.115 120.570 -0.157 0.000 2.934 83 I HA 0.462 4.633 4.170 0.003 0.000 0.306 83 I C -0.683 175.545 176.117 0.185 0.000 1.110 83 I CA -1.486 59.863 61.300 0.081 0.000 1.019 83 I CB 1.860 39.964 38.000 0.173 0.000 1.227 83 I HN -0.251 nan 8.210 nan 0.000 0.434 84 W N 4.576 125.973 121.300 0.162 0.000 2.223 84 W HA 0.434 5.095 4.660 0.002 0.000 0.334 84 W C -0.182 176.412 176.519 0.124 0.000 1.334 84 W CA 0.911 58.348 57.345 0.154 0.000 1.246 84 W CB 0.784 30.424 29.460 0.301 0.000 1.184 84 W HN 0.781 nan 8.180 nan 0.000 0.563 85 T N 4.756 118.815 114.554 -0.824 0.000 2.907 85 T HA 0.581 4.933 4.350 0.003 0.000 0.292 85 T C -2.653 170.924 174.700 -1.872 0.000 1.043 85 T CA -2.204 59.277 62.100 -1.032 0.000 1.003 85 T CB 1.808 70.385 68.868 -0.487 0.000 1.084 85 T HN 0.329 nan 8.240 nan 0.000 0.483 86 P HA 0.238 nan 4.420 nan 0.000 0.279 86 P C -0.294 176.785 177.300 -0.368 0.000 1.239 86 P CA -0.258 62.263 63.100 -0.966 0.000 0.789 86 P CB 0.632 32.008 31.700 -0.540 0.000 0.933 87 D N 2.801 123.139 120.400 -0.104 0.000 2.977 87 D HA 0.021 4.663 4.640 0.003 0.000 0.241 87 D C 0.272 176.676 176.300 0.173 0.000 1.206 87 D CA -0.181 53.863 54.000 0.073 0.000 0.902 87 D CB -0.631 40.292 40.800 0.206 0.000 1.131 87 D HN 0.082 nan 8.370 nan 0.000 0.447 88 I N 0.707 121.350 120.570 0.122 0.000 2.533 88 I HA 0.163 4.335 4.170 0.003 0.000 0.284 88 I C 0.869 177.123 176.117 0.228 0.000 1.109 88 I CA 0.266 61.679 61.300 0.188 0.000 1.412 88 I CB 0.457 38.544 38.000 0.146 0.000 1.396 88 I HN 0.077 nan 8.210 nan 0.000 0.543 89 T N 4.865 119.584 114.554 0.276 0.000 2.900 89 T HA 0.707 5.059 4.350 0.003 0.000 0.303 89 T C -0.562 174.221 174.700 0.139 0.000 1.142 89 T CA -0.531 61.712 62.100 0.239 0.000 1.007 89 T CB 1.599 70.569 68.868 0.170 0.000 1.156 89 T HN 0.714 nan 8.240 nan 0.000 0.490 90 A N 2.675 125.505 122.820 0.018 0.000 2.440 90 A HA 0.480 4.802 4.320 0.003 0.000 0.251 90 A C 0.114 177.686 177.584 -0.020 0.000 1.089 90 A CA -0.041 51.761 52.037 -0.392 0.000 0.779 90 A CB -0.034 18.721 19.000 -0.408 0.000 1.022 90 A HN 0.891 nan 8.150 nan 0.000 0.492 91 Y N 1.271 121.483 120.300 -0.146 0.000 2.503 91 Y HA 0.046 4.598 4.550 0.003 0.000 0.278 91 Y C 1.942 177.854 175.900 0.020 0.000 1.111 91 Y CA 0.766 58.897 58.100 0.051 0.000 1.270 91 Y CB 0.035 38.545 38.460 0.082 0.000 1.063 91 Y HN 0.724 nan 8.280 nan 0.000 0.548 92 S N -1.134 114.626 115.700 0.099 0.000 2.711 92 S HA 0.220 4.692 4.470 0.003 0.000 0.247 92 S C 0.323 174.989 174.600 0.110 0.000 1.079 92 S CA -0.475 57.785 58.200 0.101 0.000 1.050 92 S CB -0.554 62.715 63.200 0.115 0.000 0.885 92 S HN 0.145 nan 8.310 nan 0.000 0.498 93 S N 1.429 117.170 115.700 0.069 0.000 2.589 93 S HA 0.389 4.861 4.470 0.003 0.000 0.265 93 S C 0.992 175.634 174.600 0.069 0.000 1.342 93 S CA 0.324 58.581 58.200 0.095 0.000 1.005 93 S CB 0.811 64.043 63.200 0.053 0.000 0.909 93 S HN 0.624 nan 8.310 nan 0.000 0.555 94 T N -2.313 112.282 114.554 0.069 0.000 2.975 94 T HA 0.376 4.728 4.350 0.003 0.000 0.261 94 T C 0.393 175.107 174.700 0.024 0.000 0.984 94 T CA -0.548 61.572 62.100 0.035 0.000 0.911 94 T CB 0.059 68.941 68.868 0.023 0.000 1.127 94 T HN 0.524 nan 8.240 nan 0.000 0.514 95 R N 1.288 121.808 120.500 0.033 0.000 2.867 95 R HA 0.578 4.920 4.340 0.003 0.000 0.268 95 R C -3.246 173.064 176.300 0.017 0.000 1.014 95 R CA -2.294 53.818 56.100 0.020 0.000 0.946 95 R CB 0.211 30.527 30.300 0.026 0.000 1.208 95 R HN 0.039 nan 8.270 nan 0.000 0.477 96 P HA 0.020 nan 4.420 nan 0.000 0.267 96 P C 0.085 177.395 177.300 0.017 0.000 1.209 96 P CA -0.253 62.846 63.100 -0.002 0.000 0.763 96 P CB 0.455 32.149 31.700 -0.010 0.000 0.816 97 V N 4.377 124.310 119.914 0.031 0.000 2.752 97 V HA -0.121 4.001 4.120 0.003 0.000 0.306 97 V C 0.176 176.281 176.094 0.019 0.000 1.099 97 V CA 0.775 63.103 62.300 0.047 0.000 1.240 97 V CB -0.032 31.841 31.823 0.084 0.000 0.887 97 V HN 0.491 nan 8.190 nan 0.000 0.499 98 Q N 4.649 124.450 119.800 0.002 0.000 2.293 98 Q HA 0.514 4.856 4.340 0.003 0.000 0.261 98 Q C -0.876 175.102 176.000 -0.036 0.000 0.960 98 Q CA -0.698 55.097 55.803 -0.014 0.000 0.882 98 Q CB 2.225 30.953 28.738 -0.016 0.000 1.275 98 Q HN 0.653 nan 8.270 nan 0.000 0.445 99 V N 4.611 124.509 119.914 -0.026 0.000 2.432 99 V HA 0.136 4.257 4.120 0.003 0.000 0.275 99 V C 0.637 176.704 176.094 -0.046 0.000 1.043 99 V CA 0.028 62.306 62.300 -0.038 0.000 0.925 99 V CB 1.050 32.870 31.823 -0.006 0.000 0.985 99 V HN 0.786 nan 8.190 nan 0.000 0.466 100 L N 3.827 125.009 121.223 -0.069 0.000 2.693 100 L HA 0.248 4.590 4.340 0.003 0.000 0.235 100 L C 0.739 177.570 176.870 -0.065 0.000 1.127 100 L CA 0.174 54.974 54.840 -0.066 0.000 0.914 100 L CB 0.480 42.490 42.059 -0.081 0.000 1.193 100 L HN 0.755 nan 8.230 nan 0.000 0.502 101 S N -1.332 114.327 115.700 -0.067 0.000 2.600 101 S HA 0.688 5.160 4.470 0.003 0.000 0.300 101 S C -2.745 171.838 174.600 -0.029 0.000 1.087 101 S CA -1.542 56.617 58.200 -0.068 0.000 0.965 101 S CB 1.472 64.603 63.200 -0.115 0.000 1.089 101 S HN -0.213 nan 8.310 nan 0.000 0.496 102 P HA 0.177 nan 4.420 nan 0.000 0.265 102 P C -0.695 176.648 177.300 0.072 0.000 1.193 102 P CA -0.142 62.968 63.100 0.018 0.000 0.765 102 P CB 0.235 31.940 31.700 0.009 0.000 0.823 103 Q N 2.966 122.829 119.800 0.105 0.000 3.027 103 Q HA 0.284 4.626 4.340 0.003 0.000 0.260 103 Q C -0.075 176.032 176.000 0.179 0.000 1.379 103 Q CA 0.298 56.232 55.803 0.217 0.000 1.038 103 Q CB -0.216 28.620 28.738 0.163 0.000 1.578 103 Q HN 0.491 nan 8.270 nan 0.000 0.571 104 I N -0.042 120.656 120.570 0.212 0.000 2.689 104 I HA 0.720 4.892 4.170 0.003 0.000 0.299 104 I C -0.339 175.894 176.117 0.194 0.000 1.059 104 I CA -1.147 60.229 61.300 0.128 0.000 1.055 104 I CB 2.130 40.175 38.000 0.076 0.000 1.243 104 I HN 0.195 nan 8.210 nan 0.000 0.425 105 A N 4.567 127.437 122.820 0.082 0.000 2.430 105 A HA 0.869 5.191 4.320 0.003 0.000 0.300 105 A C -1.159 176.397 177.584 -0.047 0.000 1.124 105 A CA -0.575 51.495 52.037 0.055 0.000 0.766 105 A CB 1.940 20.903 19.000 -0.063 0.000 1.328 105 A HN 0.389 nan 8.150 nan 0.000 0.424 106 V N 0.942 120.794 119.914 -0.103 0.000 2.417 106 V HA 0.520 4.642 4.120 0.003 0.000 0.291 106 V C -0.560 175.372 176.094 -0.270 0.000 1.024 106 V CA -0.432 61.768 62.300 -0.166 0.000 0.861 106 V CB 1.396 33.152 31.823 -0.112 0.000 0.985 106 V HN 0.645 nan 8.190 nan 0.000 0.436 107 V N 3.754 123.415 119.914 -0.422 0.000 2.555 107 V HA 0.581 4.703 4.120 0.003 0.000 0.302 107 V C 0.193 176.151 176.094 -0.227 0.000 1.038 107 V CA -0.286 61.765 62.300 -0.415 0.000 0.887 107 V CB 2.192 33.634 31.823 -0.635 0.000 0.991 107 V HN 0.915 nan 8.190 nan 0.000 0.434 108 T N 1.754 116.203 114.554 -0.174 0.000 2.940 108 T HA 0.322 4.674 4.350 0.003 0.000 0.288 108 T C 0.964 175.331 174.700 -0.556 0.000 1.033 108 T CA -0.130 61.834 62.100 -0.225 0.000 1.033 108 T CB 1.176 69.892 68.868 -0.253 0.000 1.079 108 T HN 1.011 nan 8.240 nan 0.000 0.496 109 H N 0.489 118.987 119.070 -0.952 0.000 2.518 109 H HA -0.024 4.534 4.556 0.003 0.000 0.289 109 H C 1.285 176.130 175.328 -0.804 0.000 1.051 109 H CA 1.614 56.657 56.048 -1.676 0.000 1.280 109 H CB -0.006 28.869 29.762 -1.478 0.000 1.380 109 H HN 0.498 nan 8.280 nan 0.000 0.566 110 D N -0.440 119.391 120.400 -0.948 0.000 2.340 110 D HA 0.085 4.727 4.640 0.003 0.000 0.220 110 D C 1.700 177.807 176.300 -0.322 0.000 1.039 110 D CA 0.483 54.140 54.000 -0.572 0.000 0.866 110 D CB -0.286 40.179 40.800 -0.559 0.000 0.913 110 D HN 0.627 nan 8.370 nan 0.000 0.523 111 G N -0.321 108.306 108.800 -0.288 0.000 2.176 111 G HA2 -0.264 3.698 3.960 0.003 0.000 0.232 111 G HA3 -0.264 3.698 3.960 0.003 0.000 0.232 111 G C 0.306 175.098 174.900 -0.180 0.000 0.986 111 G CA 0.134 45.145 45.100 -0.149 0.000 0.643 111 G HN 0.402 nan 8.290 nan 0.000 0.522 112 S N -0.170 115.385 115.700 -0.242 0.000 2.560 112 S HA 0.500 4.972 4.470 0.003 0.000 0.284 112 S C 0.411 174.804 174.600 -0.344 0.000 1.327 112 S CA 0.167 58.205 58.200 -0.271 0.000 1.055 112 S CB 2.065 65.116 63.200 -0.248 0.000 0.868 112 S HN 0.838 nan 8.310 nan 0.000 0.506 113 V N 4.096 123.683 119.914 -0.545 0.000 2.680 113 V HA 0.581 4.703 4.120 0.003 0.000 0.309 113 V C -0.317 175.356 176.094 -0.702 0.000 1.052 113 V CA -0.686 61.194 62.300 -0.699 0.000 0.908 113 V CB 1.841 32.984 31.823 -1.133 0.000 1.001 113 V HN 0.903 nan 8.190 nan 0.000 0.431 114 M N 4.867 124.197 119.600 -0.449 0.000 2.263 114 M HA 0.687 5.169 4.480 0.003 0.000 0.295 114 M C -2.322 173.933 176.300 -0.075 0.000 1.028 114 M CA -0.476 54.666 55.300 -0.263 0.000 0.921 114 M CB 1.915 34.418 32.600 -0.161 0.000 1.601 114 M HN 0.660 nan 8.290 nan 0.000 0.440 115 F N 6.539 126.384 119.950 -0.175 0.000 2.561 115 F HA 0.643 5.172 4.527 0.004 0.000 0.313 115 F C -1.630 174.171 175.800 0.002 0.000 1.126 115 F CA -1.062 56.908 58.000 -0.049 0.000 0.918 115 F CB 1.425 40.468 39.000 0.072 0.000 1.199 115 F HN 0.481 nan 8.300 nan 0.000 0.444 116 I N 7.822 128.127 120.570 -0.441 0.000 2.926 116 I HA 0.200 4.372 4.170 0.003 0.000 0.295 116 I C -2.605 173.245 176.117 -0.444 0.000 1.463 116 I CA -1.451 59.644 61.300 -0.341 0.000 0.892 116 I CB 0.964 38.867 38.000 -0.162 0.000 1.874 116 I HN 0.284 nan 8.210 nan 0.000 0.620 117 P HA 0.204 nan 4.420 nan 0.000 0.276 117 P C -0.188 177.007 177.300 -0.175 0.000 1.235 117 P CA 0.012 62.856 63.100 -0.427 0.000 0.772 117 P CB 1.558 32.994 31.700 -0.441 0.000 0.871 118 A N 4.372 127.107 122.820 -0.141 0.000 2.328 118 A HA 0.437 4.759 4.320 0.003 0.000 0.284 118 A C 0.020 177.495 177.584 -0.182 0.000 1.160 118 A CA -0.234 51.745 52.037 -0.096 0.000 0.818 118 A CB 0.293 19.242 19.000 -0.085 0.000 1.087 118 A HN 0.599 nan 8.150 nan 0.000 0.504 119 Q N 0.718 120.305 119.800 -0.354 0.000 2.416 119 Q HA 0.500 4.842 4.340 0.003 0.000 0.281 119 Q C -0.866 174.863 176.000 -0.452 0.000 1.067 119 Q CA -0.801 54.774 55.803 -0.380 0.000 0.809 119 Q CB 2.817 31.323 28.738 -0.387 0.000 1.418 119 Q HN 0.786 nan 8.270 nan 0.000 0.411 120 R N 1.649 122.020 120.500 -0.216 0.000 2.393 120 R HA 0.632 4.974 4.340 0.003 0.000 0.310 120 R C -1.708 174.586 176.300 -0.011 0.000 0.968 120 R CA -0.566 55.467 56.100 -0.111 0.000 0.867 120 R CB 0.903 31.177 30.300 -0.044 0.000 1.124 120 R HN 0.592 nan 8.270 nan 0.000 0.450 121 L N 2.420 123.704 121.223 0.102 0.000 2.386 121 L HA 0.490 4.831 4.340 0.003 0.000 0.271 121 L C -1.239 175.778 176.870 0.245 0.000 0.993 121 L CA -0.086 54.874 54.840 0.200 0.000 0.819 121 L CB 2.551 44.811 42.059 0.335 0.000 1.294 121 L HN 0.579 nan 8.230 nan 0.000 0.414 122 S N 4.324 120.147 115.700 0.205 0.000 2.489 122 S HA 0.847 5.319 4.470 0.003 0.000 0.291 122 S C -0.950 173.821 174.600 0.284 0.000 1.151 122 S CA -0.320 58.000 58.200 0.200 0.000 1.082 122 S CB 0.833 64.086 63.200 0.088 0.000 1.019 122 S HN 0.536 nan 8.310 nan 0.000 0.492 123 F N -0.387 119.570 119.950 0.012 0.000 2.741 123 F HA 0.612 5.140 4.527 0.003 0.000 0.313 123 F C -1.288 174.510 175.800 -0.004 0.000 1.153 123 F CA -1.501 56.496 58.000 -0.005 0.000 0.931 123 F CB 0.967 39.952 39.000 -0.024 0.000 1.335 123 F HN 0.307 nan 8.300 nan 0.000 0.460 124 M N 3.114 122.684 119.600 -0.049 0.000 2.227 124 M HA 0.415 4.897 4.480 0.003 0.000 0.349 124 M C -0.850 175.295 176.300 -0.258 0.000 1.443 124 M CA -0.070 55.151 55.300 -0.131 0.000 1.110 124 M CB 0.613 33.220 32.600 0.012 0.000 1.773 124 M HN 0.723 nan 8.290 nan 0.000 0.463 125 c N 3.832 122.244 118.600 -0.313 0.000 3.094 125 c HA 0.275 4.847 4.570 0.003 0.000 0.414 125 c C -1.470 172.524 174.090 -0.160 0.000 0.993 125 c CA -0.987 55.186 56.329 -0.261 0.000 1.217 125 c CB 1.358 43.544 42.510 -0.539 0.000 1.603 125 c HN 0.887 nan 8.230 nan 0.000 0.564 126 D N 6.757 127.101 120.400 -0.092 0.000 2.380 126 D HA 0.408 5.050 4.640 0.003 0.000 0.230 126 D C -1.495 174.756 176.300 -0.083 0.000 1.154 126 D CA -1.739 52.215 54.000 -0.076 0.000 0.859 126 D CB 1.560 42.327 40.800 -0.056 0.000 1.045 126 D HN 0.557 nan 8.370 nan 0.000 0.495 127 P HA 0.099 nan 4.420 nan 0.000 0.249 127 P C -0.159 177.084 177.300 -0.096 0.000 1.583 127 P CA -0.306 62.733 63.100 -0.101 0.000 0.988 127 P CB -0.008 31.661 31.700 -0.051 0.000 1.530 128 T N 0.591 115.097 114.554 -0.080 0.000 2.870 128 T HA 0.364 4.716 4.350 0.003 0.000 0.300 128 T C 1.418 176.064 174.700 -0.088 0.000 0.989 128 T CA 1.529 63.591 62.100 -0.064 0.000 1.139 128 T CB 0.124 68.963 68.868 -0.048 0.000 0.920 128 T HN 0.365 nan 8.240 nan 0.000 0.537 129 G N 2.274 111.030 108.800 -0.073 0.000 2.175 129 G HA2 -0.274 3.687 3.960 0.003 0.000 0.244 129 G HA3 -0.274 3.687 3.960 0.003 0.000 0.244 129 G C 1.118 175.952 174.900 -0.110 0.000 0.982 129 G CA 0.239 45.288 45.100 -0.084 0.000 0.641 129 G HN 0.695 nan 8.290 nan 0.000 0.527 130 V N 1.856 121.698 119.914 -0.119 0.000 2.594 130 V HA -0.061 4.061 4.120 0.003 0.000 0.253 130 V C 2.213 178.310 176.094 0.005 0.000 1.069 130 V CA 2.896 65.125 62.300 -0.118 0.000 1.082 130 V CB -0.182 31.607 31.823 -0.057 0.000 0.680 130 V HN 0.665 nan 8.190 nan 0.000 0.469 131 D N -0.118 120.292 120.400 0.016 0.000 2.319 131 D HA 0.043 4.684 4.640 0.003 0.000 0.230 131 D C 0.858 177.161 176.300 0.005 0.000 1.094 131 D CA 0.652 54.670 54.000 0.030 0.000 0.856 131 D CB -0.235 40.584 40.800 0.032 0.000 0.915 131 D HN 0.609 nan 8.370 nan 0.000 0.517 132 S N -0.755 114.934 115.700 -0.018 0.000 2.722 132 S HA 0.211 4.683 4.470 0.003 0.000 0.292 132 S C 0.882 175.471 174.600 -0.018 0.000 1.135 132 S CA -0.835 57.353 58.200 -0.020 0.000 1.003 132 S CB 2.203 65.382 63.200 -0.035 0.000 1.067 132 S HN 0.048 nan 8.310 nan 0.000 0.546 133 E N -0.266 119.928 120.200 -0.009 0.000 2.510 133 E HA -0.141 4.211 4.350 0.003 0.000 0.202 133 E C 1.174 177.757 176.600 -0.028 0.000 1.072 133 E CA 0.977 57.380 56.400 0.005 0.000 0.883 133 E CB 0.032 29.747 29.700 0.024 0.000 0.818 133 E HN 0.824 nan 8.360 nan 0.000 0.548 134 E N -1.298 118.866 120.200 -0.060 0.000 2.568 134 E HA 0.154 4.505 4.350 0.003 0.000 0.220 134 E C 0.545 177.065 176.600 -0.133 0.000 0.869 134 E CA 0.580 56.926 56.400 -0.090 0.000 1.268 134 E CB 0.725 30.387 29.700 -0.062 0.000 1.252 134 E HN 0.222 nan 8.360 nan 0.000 0.606 135 G N 0.436 109.152 108.800 -0.140 0.000 2.725 135 G HA2 -0.213 3.749 3.960 0.003 0.000 0.220 135 G HA3 -0.213 3.749 3.960 0.003 0.000 0.220 135 G C -0.865 173.871 174.900 -0.273 0.000 1.357 135 G CA -0.291 44.678 45.100 -0.219 0.000 0.866 135 G HN 0.590 nan 8.290 nan 0.000 0.548 136 V N -0.496 119.146 119.914 -0.453 0.000 2.962 136 V HA 0.860 4.982 4.120 0.003 0.000 0.313 136 V C 0.180 176.053 176.094 -0.370 0.000 1.099 136 V CA 0.315 62.370 62.300 -0.409 0.000 0.971 136 V CB 2.322 33.856 31.823 -0.482 0.000 1.028 136 V HN 1.447 nan 8.190 nan 0.000 0.430 137 T N 4.276 118.727 114.554 -0.171 0.000 2.797 137 T HA 0.599 4.951 4.350 0.003 0.000 0.279 137 T C -0.782 173.943 174.700 0.041 0.000 0.991 137 T CA -0.227 61.850 62.100 -0.039 0.000 0.979 137 T CB 0.952 69.808 68.868 -0.020 0.000 0.943 137 T HN 0.809 nan 8.240 nan 0.000 0.444 138 c N 2.423 121.126 118.600 0.171 0.000 2.802 138 c HA 0.953 5.525 4.570 0.003 0.000 0.307 138 c C -0.129 174.095 174.090 0.223 0.000 1.222 138 c CA -0.582 55.887 56.329 0.233 0.000 1.580 138 c CB 1.183 43.912 42.510 0.364 0.000 2.119 138 c HN 1.058 nan 8.230 nan 0.000 0.479 139 A N 1.400 124.354 122.820 0.223 0.000 2.449 139 A HA 0.876 5.197 4.320 0.003 0.000 0.302 139 A C -1.369 176.248 177.584 0.056 0.000 1.048 139 A CA -0.471 51.620 52.037 0.089 0.000 0.708 139 A CB 1.608 20.639 19.000 0.052 0.000 1.274 139 A HN 1.372 nan 8.150 nan 0.000 0.410 140 V N 2.192 122.012 119.914 -0.156 0.000 2.733 140 V HA 0.552 4.674 4.120 0.003 0.000 0.306 140 V C -1.069 174.806 176.094 -0.365 0.000 1.084 140 V CA -0.720 61.390 62.300 -0.317 0.000 0.905 140 V CB 1.920 33.311 31.823 -0.721 0.000 1.010 140 V HN 0.897 nan 8.190 nan 0.000 0.424 141 K N 5.813 126.020 120.400 -0.320 0.000 2.201 141 K HA 0.582 4.904 4.320 0.003 0.000 0.278 141 K C -1.419 174.774 176.600 -0.679 0.000 1.027 141 K CA -0.073 56.031 56.287 -0.305 0.000 0.909 141 K CB 1.341 33.790 32.500 -0.084 0.000 1.062 141 K HN 0.567 nan 8.250 nan 0.000 0.465 142 F N 0.675 120.433 119.950 -0.321 0.000 2.469 142 F HA 0.622 5.151 4.527 0.003 0.000 0.332 142 F C 0.850 176.433 175.800 -0.361 0.000 1.103 142 F CA -0.316 57.498 58.000 -0.310 0.000 0.979 142 F CB 2.302 41.298 39.000 -0.006 0.000 1.137 142 F HN 0.632 nan 8.300 nan 0.000 0.463 143 G N 0.314 108.981 108.800 -0.222 0.000 2.495 143 G HA2 0.382 4.344 3.960 0.003 0.000 0.294 143 G HA3 0.382 4.344 3.960 0.003 0.000 0.294 143 G C -1.569 173.484 174.900 0.255 0.000 1.397 143 G CA -0.888 44.220 45.100 0.013 0.000 0.790 143 G HN 0.620 nan 8.290 nan 0.000 0.486 144 S N -0.707 115.202 115.700 0.348 0.000 2.572 144 S HA 0.147 4.619 4.470 0.003 0.000 0.279 144 S C 0.928 175.867 174.600 0.565 0.000 1.341 144 S CA 0.018 58.474 58.200 0.427 0.000 1.043 144 S CB 0.404 63.856 63.200 0.420 0.000 0.887 144 S HN 0.610 nan 8.310 nan 0.000 0.516 145 W N 3.919 125.395 121.300 0.294 0.000 2.494 145 W HA 0.038 4.699 4.660 0.002 0.000 0.286 145 W C 1.245 177.839 176.519 0.125 0.000 1.218 145 W CA 1.237 58.705 57.345 0.205 0.000 1.313 145 W CB 0.147 29.689 29.460 0.136 0.000 1.105 145 W HN 0.722 nan 8.180 nan 0.000 0.561 146 V N -3.539 116.474 119.914 0.167 0.000 3.497 146 V HA 0.278 4.400 4.120 0.003 0.000 0.272 146 V C -0.453 175.619 176.094 -0.037 0.000 1.474 146 V CA -0.181 62.093 62.300 -0.044 0.000 1.025 146 V CB -0.762 31.004 31.823 -0.095 0.000 0.820 146 V HN -0.046 nan 8.190 nan 0.000 0.437 147 Y N 3.064 123.467 120.300 0.171 0.000 2.326 147 Y HA 0.683 5.235 4.550 0.003 0.000 0.337 147 Y C 1.259 177.223 175.900 0.106 0.000 1.023 147 Y CA 0.222 58.404 58.100 0.137 0.000 1.143 147 Y CB 1.463 40.010 38.460 0.144 0.000 1.183 147 Y HN 0.341 nan 8.280 nan 0.000 0.485 148 S N 1.144 116.902 115.700 0.098 0.000 2.640 148 S HA 0.239 4.711 4.470 0.003 0.000 0.262 148 S C 1.537 176.040 174.600 -0.162 0.000 1.232 148 S CA -0.248 57.753 58.200 -0.332 0.000 0.988 148 S CB 0.769 63.575 63.200 -0.656 0.000 1.034 148 S HN 0.906 nan 8.310 nan 0.000 0.569 149 G N -0.692 107.897 108.800 -0.351 0.000 2.598 149 G HA2 0.036 3.997 3.960 0.003 0.000 0.215 149 G HA3 0.036 3.997 3.960 0.003 0.000 0.215 149 G C 0.605 175.479 174.900 -0.045 0.000 1.131 149 G CA 0.076 45.057 45.100 -0.198 0.000 0.785 149 G HN 0.577 nan 8.290 nan 0.000 0.539 150 F N 0.583 120.491 119.950 -0.069 0.000 2.615 150 F HA 0.241 4.769 4.527 0.003 0.000 0.297 150 F C 2.254 178.054 175.800 -0.000 0.000 1.124 150 F CA 0.255 58.237 58.000 -0.030 0.000 1.451 150 F CB 0.236 39.216 39.000 -0.034 0.000 1.103 150 F HN 0.200 nan 8.300 nan 0.000 0.569 151 E N -0.541 119.778 120.200 0.200 0.000 2.228 151 E HA 0.253 4.605 4.350 0.003 0.000 0.197 151 E C 0.272 176.889 176.600 0.029 0.000 0.909 151 E CA 0.433 56.918 56.400 0.141 0.000 0.911 151 E CB 0.754 30.629 29.700 0.292 0.000 0.887 151 E HN 0.056 nan 8.360 nan 0.000 0.481 152 I N 1.693 122.288 120.570 0.043 0.000 2.389 152 I HA 0.230 4.402 4.170 0.003 0.000 0.288 152 I C -1.022 175.124 176.117 0.048 0.000 0.999 152 I CA -0.799 60.508 61.300 0.011 0.000 1.129 152 I CB 1.593 39.600 38.000 0.011 0.000 1.288 152 I HN -0.033 nan 8.210 nan 0.000 0.444 153 D N 7.795 128.222 120.400 0.045 0.000 2.349 153 D HA 0.399 5.040 4.640 0.003 0.000 0.232 153 D C -0.591 175.743 176.300 0.057 0.000 1.071 153 D CA -0.207 53.822 54.000 0.048 0.000 0.832 153 D CB 1.114 41.943 40.800 0.049 0.000 1.086 153 D HN 0.308 nan 8.370 nan 0.000 0.504 154 L N 3.026 124.285 121.223 0.060 0.000 2.399 154 L HA 0.462 4.804 4.340 0.003 0.000 0.266 154 L C 0.566 177.468 176.870 0.053 0.000 1.114 154 L CA -0.385 54.494 54.840 0.065 0.000 0.804 154 L CB 1.101 43.205 42.059 0.076 0.000 1.146 154 L HN 0.243 nan 8.230 nan 0.000 0.451 155 K N 0.470 120.900 120.400 0.050 0.000 2.532 155 K HA 0.499 4.821 4.320 0.003 0.000 0.265 155 K C -1.193 175.424 176.600 0.028 0.000 0.948 155 K CA -0.547 55.763 56.287 0.038 0.000 0.842 155 K CB 2.390 34.913 32.500 0.038 0.000 1.392 155 K HN 0.704 nan 8.250 nan 0.000 0.436 156 T N -1.314 113.253 114.554 0.022 0.000 2.887 156 T HA 0.312 4.664 4.350 0.003 0.000 0.288 156 T C 0.190 174.893 174.700 0.005 0.000 1.021 156 T CA -0.724 61.382 62.100 0.010 0.000 1.000 156 T CB 1.460 70.340 68.868 0.020 0.000 1.034 156 T HN 0.437 nan 8.240 nan 0.000 0.467 157 D N 0.717 121.114 120.400 -0.006 0.000 2.194 157 D HA 0.101 4.743 4.640 0.003 0.000 0.204 157 D C 0.794 177.090 176.300 -0.007 0.000 0.964 157 D CA 1.184 55.179 54.000 -0.008 0.000 0.846 157 D CB 0.485 41.275 40.800 -0.016 0.000 0.962 157 D HN 0.713 nan 8.370 nan 0.000 0.490 158 T N -0.829 113.721 114.554 -0.007 0.000 2.889 158 T HA 0.172 4.524 4.350 0.003 0.000 0.315 158 T C -0.837 173.862 174.700 -0.000 0.000 1.291 158 T CA -0.717 61.379 62.100 -0.006 0.000 1.028 158 T CB 1.701 70.561 68.868 -0.013 0.000 1.235 158 T HN -0.377 nan 8.240 nan 0.000 0.491 159 D N 1.391 121.790 120.400 -0.001 0.000 2.355 159 D HA 0.094 4.736 4.640 0.003 0.000 0.218 159 D C 0.376 176.673 176.300 -0.004 0.000 1.004 159 D CA 0.508 54.510 54.000 0.002 0.000 0.880 159 D CB 0.335 41.135 40.800 0.001 0.000 0.911 159 D HN 0.366 nan 8.370 nan 0.000 0.528 160 Q N 0.962 120.755 119.800 -0.013 0.000 2.295 160 Q HA 0.187 4.529 4.340 0.003 0.000 0.259 160 Q C -0.060 175.932 176.000 -0.014 0.000 0.976 160 Q CA -0.326 55.464 55.803 -0.022 0.000 0.923 160 Q CB 1.749 30.465 28.738 -0.037 0.000 1.185 160 Q HN -0.034 nan 8.270 nan 0.000 0.410 161 V N 2.799 122.706 119.914 -0.012 0.000 2.673 161 V HA -0.100 4.022 4.120 0.003 0.000 0.303 161 V C 0.634 176.723 176.094 -0.009 0.000 1.046 161 V CA -0.113 62.185 62.300 -0.004 0.000 1.126 161 V CB 0.503 32.314 31.823 -0.020 0.000 0.934 161 V HN 0.628 nan 8.190 nan 0.000 0.487 162 D N 4.203 124.594 120.400 -0.014 0.000 2.382 162 D HA 0.118 4.760 4.640 0.003 0.000 0.259 162 D C 0.424 176.744 176.300 0.033 0.000 1.224 162 D CA 0.323 54.317 54.000 -0.010 0.000 0.894 162 D CB 0.677 41.447 40.800 -0.050 0.000 1.127 162 D HN 0.476 nan 8.370 nan 0.000 0.487 163 L N 2.811 124.080 121.223 0.077 0.000 2.959 163 L HA 0.056 4.397 4.340 0.003 0.000 0.259 163 L C 1.977 178.975 176.870 0.213 0.000 1.185 163 L CA -0.109 54.830 54.840 0.166 0.000 0.998 163 L CB 0.112 42.294 42.059 0.205 0.000 1.337 163 L HN 0.336 nan 8.230 nan 0.000 0.555 164 S N -1.804 113.985 115.700 0.148 0.000 2.507 164 S HA -0.055 4.417 4.470 0.003 0.000 0.235 164 S C 1.380 176.081 174.600 0.167 0.000 0.988 164 S CA 0.839 59.129 58.200 0.150 0.000 0.944 164 S CB -0.068 63.191 63.200 0.099 0.000 0.762 164 S HN 0.311 nan 8.310 nan 0.000 0.526 165 S N -0.129 115.679 115.700 0.181 0.000 2.749 165 S HA 0.315 4.787 4.470 0.003 0.000 0.246 165 S C -0.323 174.407 174.600 0.216 0.000 1.023 165 S CA -0.732 57.578 58.200 0.182 0.000 1.012 165 S CB -0.199 63.106 63.200 0.175 0.000 0.942 165 S HN 0.595 nan 8.310 nan 0.000 0.531 166 Y N 2.877 123.262 120.300 0.140 0.000 2.610 166 Y HA 0.130 4.681 4.550 0.003 0.000 0.332 166 Y C 0.126 176.138 175.900 0.187 0.000 1.201 166 Y CA -0.787 57.406 58.100 0.155 0.000 1.465 166 Y CB 0.114 38.658 38.460 0.141 0.000 1.283 166 Y HN 0.324 nan 8.280 nan 0.000 0.563 167 Y N 6.558 126.543 120.300 -0.526 0.000 2.713 167 Y HA 0.199 4.751 4.550 0.003 0.000 0.341 167 Y C 1.026 176.816 175.900 -0.184 0.000 1.167 167 Y CA -0.489 57.419 58.100 -0.320 0.000 1.503 167 Y CB 0.294 38.543 38.460 -0.353 0.000 1.199 167 Y HN 0.796 nan 8.280 nan 0.000 0.525 168 A N 3.638 126.331 122.820 -0.211 0.000 1.978 168 A HA -0.150 4.172 4.320 0.003 0.000 0.220 168 A C 1.911 179.249 177.584 -0.409 0.000 1.170 168 A CA 1.998 53.916 52.037 -0.199 0.000 0.636 168 A CB -0.404 18.547 19.000 -0.080 0.000 0.810 168 A HN 0.654 nan 8.150 nan 0.000 0.448 169 S N -0.544 114.581 115.700 -0.958 0.000 2.575 169 S HA 0.232 4.703 4.470 0.003 0.000 0.237 169 S C 0.706 174.804 174.600 -0.836 0.000 0.975 169 S CA 0.178 57.909 58.200 -0.782 0.000 0.960 169 S CB -0.136 62.733 63.200 -0.551 0.000 0.822 169 S HN 0.572 nan 8.310 nan 0.000 0.472 170 S N 1.468 116.660 115.700 -0.846 0.000 2.572 170 S HA 0.059 4.531 4.470 0.003 0.000 0.262 170 S C 1.284 175.819 174.600 -0.108 0.000 1.375 170 S CA 0.238 58.317 58.200 -0.202 0.000 0.996 170 S CB 0.535 63.710 63.200 -0.041 0.000 0.892 170 S HN 0.279 nan 8.310 nan 0.000 0.562 171 K N 0.537 120.901 120.400 -0.060 0.000 2.323 171 K HA 0.243 4.565 4.320 0.003 0.000 0.197 171 K C -0.857 175.439 176.600 -0.507 0.000 1.043 171 K CA 0.740 56.852 56.287 -0.293 0.000 0.997 171 K CB 0.056 32.349 32.500 -0.346 0.000 0.807 171 K HN 0.611 nan 8.250 nan 0.000 0.497 172 Y N 0.869 121.262 120.300 0.155 0.000 2.446 172 Y HA 0.316 4.868 4.550 0.003 0.000 0.345 172 Y C -0.388 175.650 175.900 0.231 0.000 0.984 172 Y CA -1.425 56.803 58.100 0.212 0.000 1.058 172 Y CB 1.509 40.128 38.460 0.264 0.000 1.220 172 Y HN -0.016 nan 8.280 nan 0.000 0.455 173 E N 2.914 123.293 120.200 0.298 0.000 2.183 173 E HA 0.493 4.845 4.350 0.003 0.000 0.271 173 E C -1.270 175.363 176.600 0.054 0.000 0.919 173 E CA -0.787 55.696 56.400 0.138 0.000 0.781 173 E CB 1.441 31.179 29.700 0.065 0.000 1.140 173 E HN 0.433 nan 8.360 nan 0.000 0.402 174 I N 4.790 125.261 120.570 -0.165 0.000 2.371 174 I HA 0.053 4.225 4.170 0.003 0.000 0.290 174 I C 1.037 177.132 176.117 -0.035 0.000 1.028 174 I CA -0.291 60.931 61.300 -0.130 0.000 1.345 174 I CB 0.852 38.661 38.000 -0.318 0.000 1.407 174 I HN 0.825 nan 8.210 nan 0.000 0.501 175 L N 4.416 125.646 121.223 0.012 0.000 2.354 175 L HA 0.085 4.427 4.340 0.003 0.000 0.212 175 L C 0.634 177.603 176.870 0.164 0.000 1.091 175 L CA 0.470 55.283 54.840 -0.045 0.000 0.828 175 L CB 0.000 41.865 42.059 -0.325 0.000 0.973 175 L HN 0.821 nan 8.230 nan 0.000 0.461 176 S N -0.941 114.837 115.700 0.129 0.000 2.586 176 S HA 0.737 5.209 4.470 0.003 0.000 0.277 176 S C -1.240 173.399 174.600 0.065 0.000 1.131 176 S CA -0.340 57.926 58.200 0.111 0.000 0.848 176 S CB 1.985 65.214 63.200 0.048 0.000 1.091 176 S HN 0.076 nan 8.310 nan 0.000 0.453 177 A N 1.770 124.610 122.820 0.033 0.000 2.442 177 A HA 0.860 5.182 4.320 0.003 0.000 0.284 177 A C -0.180 177.391 177.584 -0.021 0.000 1.058 177 A CA -0.164 51.870 52.037 -0.004 0.000 0.738 177 A CB 1.095 20.083 19.000 -0.020 0.000 1.242 177 A HN 1.929 nan 8.150 nan 0.000 0.421 178 T N -0.339 114.197 114.554 -0.030 0.000 2.907 178 T HA 0.777 5.129 4.350 0.003 0.000 0.290 178 T C -0.780 173.896 174.700 -0.040 0.000 1.066 178 T CA -0.655 61.429 62.100 -0.027 0.000 1.012 178 T CB 1.711 70.570 68.868 -0.015 0.000 1.184 178 T HN 0.996 nan 8.240 nan 0.000 0.522 179 Q N 0.477 120.270 119.800 -0.011 0.000 2.444 179 Q HA 0.520 4.862 4.340 0.003 0.000 0.251 179 Q C -1.532 174.486 176.000 0.030 0.000 0.939 179 Q CA -0.857 54.953 55.803 0.013 0.000 0.740 179 Q CB 1.218 30.005 28.738 0.081 0.000 1.308 179 Q HN 0.628 nan 8.270 nan 0.000 0.461 180 T N 1.761 116.330 114.554 0.025 0.000 2.792 180 T HA 0.380 4.732 4.350 0.003 0.000 0.280 180 T C -0.340 174.383 174.700 0.037 0.000 0.990 180 T CA -0.747 61.369 62.100 0.026 0.000 0.960 180 T CB 1.532 70.409 68.868 0.015 0.000 0.939 180 T HN 0.557 nan 8.240 nan 0.000 0.439 181 R N 2.713 123.236 120.500 0.038 0.000 2.570 181 R HA 0.147 4.489 4.340 0.003 0.000 0.277 181 R C -0.466 175.853 176.300 0.032 0.000 1.039 181 R CA 0.370 56.494 56.100 0.040 0.000 1.065 181 R CB 0.389 30.711 30.300 0.036 0.000 0.964 181 R HN 0.647 nan 8.270 nan 0.000 0.428 182 Q N 2.425 122.245 119.800 0.034 0.000 2.397 182 Q HA 0.413 4.754 4.340 0.003 0.000 0.275 182 Q C -1.508 174.501 176.000 0.015 0.000 1.090 182 Q CA -1.083 54.735 55.803 0.025 0.000 0.809 182 Q CB 3.084 31.840 28.738 0.029 0.000 1.362 182 Q HN 0.377 nan 8.270 nan 0.000 0.431 183 V N 2.817 122.727 119.914 -0.007 0.000 2.349 183 V HA 0.232 4.354 4.120 0.003 0.000 0.284 183 V C -0.328 175.702 176.094 -0.106 0.000 1.014 183 V CA -0.782 61.482 62.300 -0.060 0.000 0.826 183 V CB 1.253 33.048 31.823 -0.047 0.000 1.009 183 V HN 0.643 nan 8.190 nan 0.000 0.431 184 Q N 2.708 122.410 119.800 -0.163 0.000 2.249 184 Q HA 0.618 4.960 4.340 0.003 0.000 0.226 184 Q C -0.768 174.931 176.000 -0.501 0.000 0.983 184 Q CA -0.297 55.361 55.803 -0.242 0.000 0.930 184 Q CB 1.833 30.435 28.738 -0.226 0.000 1.193 184 Q HN 0.815 nan 8.270 nan 0.000 0.508 185 H N -1.633 117.239 119.070 -0.330 0.000 2.959 185 H HA 0.649 5.207 4.556 0.003 0.000 0.296 185 H C -1.257 173.706 175.328 -0.608 0.000 1.421 185 H CA -0.453 55.426 56.048 -0.281 0.000 1.206 185 H CB 1.568 31.263 29.762 -0.111 0.000 1.891 185 H HN 0.489 nan 8.280 nan 0.000 0.573 186 Y N -1.767 118.640 120.300 0.178 0.000 2.604 186 Y HA 0.155 4.707 4.550 0.004 0.000 0.331 186 Y C 0.976 176.918 175.900 0.069 0.000 1.158 186 Y CA -0.807 57.338 58.100 0.075 0.000 1.056 186 Y CB 1.585 40.053 38.460 0.014 0.000 1.330 186 Y HN 0.592 nan 8.280 nan 0.000 0.457 187 S N 0.438 116.250 115.700 0.187 0.000 2.365 187 S HA -0.243 4.229 4.470 0.003 0.000 0.225 187 S C 1.998 176.661 174.600 0.106 0.000 1.039 187 S CA 2.429 60.695 58.200 0.109 0.000 1.033 187 S CB -0.531 62.712 63.200 0.072 0.000 0.887 187 S HN 0.908 nan 8.310 nan 0.000 0.447 188 C N 0.413 119.777 119.300 0.108 0.000 2.403 188 C HA 0.146 4.608 4.460 0.003 0.000 0.282 188 C C 1.137 176.179 174.990 0.086 0.000 1.297 188 C CA -1.003 58.055 59.018 0.067 0.000 1.785 188 C CB -2.206 25.543 27.740 0.016 0.000 1.963 188 C HN 0.573 nan 8.230 nan 0.000 0.507 189 C N 1.191 120.577 119.300 0.142 0.000 2.516 189 C HA 0.468 4.930 4.460 0.003 0.000 0.338 189 C C -1.228 173.873 174.990 0.185 0.000 1.132 189 C CA -0.574 58.544 59.018 0.167 0.000 1.310 189 C CB 1.576 29.461 27.740 0.241 0.000 1.898 189 C HN 0.377 nan 8.230 nan 0.000 0.452 190 P HA -0.020 nan 4.420 nan 0.000 0.241 190 P C 0.146 177.535 177.300 0.148 0.000 1.191 190 P CA 1.040 64.240 63.100 0.166 0.000 0.771 190 P CB 0.263 32.064 31.700 0.169 0.000 0.929 191 E N 2.085 122.319 120.200 0.056 0.000 2.115 191 E HA 0.269 4.621 4.350 0.003 0.000 0.282 191 E C -2.556 173.752 176.600 -0.486 0.000 0.987 191 E CA -2.996 53.222 56.400 -0.304 0.000 0.797 191 E CB 0.798 30.368 29.700 -0.216 0.000 1.086 191 E HN 0.157 nan 8.360 nan 0.000 0.397 192 P HA 0.034 nan 4.420 nan 0.000 0.268 192 P C -1.012 175.876 177.300 -0.686 0.000 1.208 192 P CA 0.156 62.848 63.100 -0.680 0.000 0.777 192 P CB 0.258 31.607 31.700 -0.585 0.000 0.875 193 Y N 0.726 120.860 120.300 -0.277 0.000 2.468 193 Y HA 0.544 5.096 4.550 0.002 0.000 0.342 193 Y C 0.647 176.510 175.900 -0.062 0.000 1.021 193 Y CA -0.671 57.375 58.100 -0.090 0.000 1.079 193 Y CB 1.757 40.240 38.460 0.040 0.000 1.226 193 Y HN 0.136 nan 8.280 nan 0.000 0.460 194 I N 2.584 123.250 120.570 0.160 0.000 2.498 194 I HA 0.352 4.524 4.170 0.003 0.000 0.290 194 I C -1.274 174.937 176.117 0.157 0.000 1.032 194 I CA -0.665 60.699 61.300 0.106 0.000 1.073 194 I CB 1.941 39.972 38.000 0.052 0.000 1.251 194 I HN 0.679 nan 8.210 nan 0.000 0.426 195 D N 4.551 125.021 120.400 0.117 0.000 2.493 195 D HA 0.626 5.268 4.640 0.003 0.000 0.239 195 D C -1.311 175.034 176.300 0.074 0.000 1.049 195 D CA -0.692 53.356 54.000 0.079 0.000 1.008 195 D CB 2.173 43.007 40.800 0.057 0.000 1.398 195 D HN 0.118 nan 8.370 nan 0.000 0.513 196 V N 1.349 121.321 119.914 0.095 0.000 2.357 196 V HA 0.360 4.481 4.120 0.003 0.000 0.284 196 V C -0.532 175.635 176.094 0.121 0.000 1.018 196 V CA -0.861 61.514 62.300 0.125 0.000 0.841 196 V CB 0.928 32.863 31.823 0.187 0.000 0.991 196 V HN 0.603 nan 8.190 nan 0.000 0.437 197 N N 4.416 123.150 118.700 0.057 0.000 2.437 197 N HA 0.264 5.006 4.740 0.003 0.000 0.243 197 N C -0.789 174.704 175.510 -0.027 0.000 1.041 197 N CA -0.390 52.666 53.050 0.010 0.000 0.940 197 N CB 1.042 39.532 38.487 0.005 0.000 1.133 197 N HN 0.571 nan 8.380 nan 0.000 0.506 198 L N 5.279 126.450 121.223 -0.086 0.000 2.325 198 L HA 0.405 4.747 4.340 0.003 0.000 0.284 198 L C -1.074 175.709 176.870 -0.146 0.000 1.089 198 L CA -0.245 54.471 54.840 -0.207 0.000 0.836 198 L CB 0.562 42.365 42.059 -0.426 0.000 1.184 198 L HN 0.249 nan 8.230 nan 0.000 0.444 199 V N 6.023 125.883 119.914 -0.090 0.000 2.417 199 V HA 0.575 4.697 4.120 0.003 0.000 0.291 199 V C -0.403 175.684 176.094 -0.011 0.000 1.024 199 V CA -0.670 61.613 62.300 -0.029 0.000 0.861 199 V CB 1.818 33.637 31.823 -0.007 0.000 0.985 199 V HN 0.475 nan 8.190 nan 0.000 0.436 200 V N 4.641 124.586 119.914 0.052 0.000 2.525 200 V HA 0.481 4.603 4.120 0.003 0.000 0.299 200 V C -0.233 175.993 176.094 0.221 0.000 1.034 200 V CA -0.891 61.467 62.300 0.098 0.000 0.863 200 V CB 1.901 33.764 31.823 0.067 0.000 0.999 200 V HN 0.851 nan 8.190 nan 0.000 0.423 201 K N 5.447 125.945 120.400 0.163 0.000 2.235 201 K HA 0.745 5.067 4.320 0.003 0.000 0.266 201 K C -1.301 175.416 176.600 0.195 0.000 0.980 201 K CA -0.397 55.963 56.287 0.121 0.000 0.849 201 K CB 1.241 33.741 32.500 0.000 0.000 1.098 201 K HN 0.640 nan 8.250 nan 0.000 0.445 202 F N 1.429 121.344 119.950 -0.058 0.000 2.685 202 F HA 0.630 5.159 4.527 0.003 0.000 0.315 202 F C -1.076 174.716 175.800 -0.013 0.000 1.126 202 F CA -1.254 56.722 58.000 -0.040 0.000 0.950 202 F CB 1.108 40.104 39.000 -0.007 0.000 1.360 202 F HN 0.517 nan 8.300 nan 0.000 0.469 203 R N 0.022 120.630 120.500 0.180 0.000 2.831 203 R HA 0.487 4.829 4.340 0.003 0.000 0.266 203 R C -1.545 174.967 176.300 0.353 0.000 1.051 203 R CA -1.024 55.150 56.100 0.124 0.000 0.943 203 R CB 1.522 31.830 30.300 0.013 0.000 1.228 203 R HN 0.790 nan 8.270 nan 0.000 0.467 204 E N 1.602 121.967 120.200 0.275 0.000 2.351 204 E HA -0.003 4.349 4.350 0.003 0.000 0.266 204 E C -0.394 176.248 176.600 0.071 0.000 1.031 204 E CA -0.160 56.342 56.400 0.170 0.000 0.911 204 E CB 0.692 30.452 29.700 0.099 0.000 0.986 204 E HN 0.319 nan 8.360 nan 0.000 0.446 205 R N 2.911 123.418 120.500 0.012 0.000 2.466 205 R HA -0.194 4.148 4.340 0.003 0.000 0.280 205 R C 0.144 176.445 176.300 0.001 0.000 0.926 205 R CA 1.387 57.487 56.100 0.001 0.000 1.127 205 R CB 0.288 30.556 30.300 -0.054 0.000 0.871 205 R HN 0.576 nan 8.270 nan 0.000 0.421 206 R N 2.025 122.534 120.500 0.015 0.000 2.544 206 R HA 0.384 4.725 4.340 0.003 0.000 0.303 206 R C -0.876 175.424 176.300 0.001 0.000 0.939 206 R CA 0.390 56.499 56.100 0.014 0.000 1.102 206 R CB 1.152 31.475 30.300 0.039 0.000 1.440 206 R HN 0.645 nan 8.270 nan 0.000 0.532 207 A N -1.098 121.717 122.820 -0.009 0.000 2.589 207 A HA 0.527 4.849 4.320 0.003 0.000 0.296 207 A C 0.676 178.239 177.584 -0.035 0.000 1.062 207 A CA -0.337 51.686 52.037 -0.023 0.000 0.686 207 A CB 1.010 19.993 19.000 -0.029 0.000 1.282 207 A HN 0.126 nan 8.150 nan 0.000 0.404 208 G N 0.470 109.247 108.800 -0.038 0.000 2.475 208 G HA2 -0.198 3.764 3.960 0.003 0.000 0.220 208 G HA3 -0.198 3.764 3.960 0.003 0.000 0.220 208 G C 0.570 175.441 174.900 -0.049 0.000 1.125 208 G CA 1.336 46.409 45.100 -0.044 0.000 0.755 208 G HN 0.707 nan 8.290 nan 0.000 0.565 209 N N 0.625 119.298 118.700 -0.046 0.000 2.234 209 N HA 0.295 5.037 4.740 0.003 0.000 0.227 209 N C 1.052 176.518 175.510 -0.072 0.000 1.151 209 N CA 0.686 53.709 53.050 -0.044 0.000 0.865 209 N CB 1.456 39.924 38.487 -0.031 0.000 1.066 209 N HN 0.480 nan 8.380 nan 0.000 0.515 210 G N 1.204 109.956 108.800 -0.079 0.000 2.548 210 G HA2 -0.303 3.659 3.960 0.003 0.000 0.208 210 G HA3 -0.303 3.659 3.960 0.003 0.000 0.208 210 G C 0.123 174.952 174.900 -0.118 0.000 1.308 210 G CA -0.222 44.805 45.100 -0.122 0.000 0.924 210 G HN 0.115 nan 8.290 nan 0.000 0.540 211 F N 1.236 120.970 119.950 -0.360 0.000 2.059 211 F HA 0.442 4.971 4.527 0.003 0.000 0.289 211 F C 1.560 177.244 175.800 -0.194 0.000 1.128 211 F CA 1.527 59.372 58.000 -0.259 0.000 1.181 211 F CB -0.411 38.460 39.000 -0.214 0.000 1.012 211 F HN 0.489 nan 8.300 nan 0.000 0.473 212 F N 1.511 121.473 119.950 0.021 0.000 2.410 212 F HA 0.471 5.000 4.527 0.003 0.000 0.348 212 F C 0.335 176.086 175.800 -0.082 0.000 1.106 212 F CA -1.483 56.457 58.000 -0.101 0.000 1.163 212 F CB -0.024 39.028 39.000 0.087 0.000 1.129 212 F HN -0.173 nan 8.300 nan 0.000 0.516 213 R N 2.804 123.354 120.500 0.084 0.000 2.566 213 R HA 0.126 4.468 4.340 0.003 0.000 0.273 213 R C -0.860 175.541 176.300 0.167 0.000 0.981 213 R CA 0.239 56.383 56.100 0.074 0.000 1.091 213 R CB -0.383 29.921 30.300 0.006 0.000 0.924 213 R HN 0.972 nan 8.270 nan 0.000 0.411 214 N N 1.003 119.779 118.700 0.126 0.000 2.367 214 N HA 0.108 4.850 4.740 0.003 0.000 0.278 214 N C -0.300 175.227 175.510 0.028 0.000 1.117 214 N CA -0.848 52.272 53.050 0.115 0.000 0.867 214 N CB 1.103 39.721 38.487 0.219 0.000 1.649 214 N HN 0.421 nan 8.380 nan 0.000 0.479 215 L N -0.202 120.984 121.223 -0.061 0.000 2.049 215 L HA 0.355 4.697 4.340 0.003 0.000 0.203 215 L C -0.213 176.471 176.870 -0.309 0.000 1.074 215 L CA 0.973 55.638 54.840 -0.290 0.000 0.749 215 L CB -0.004 41.696 42.059 -0.598 0.000 0.907 215 L HN 0.513 nan 8.230 nan 0.000 0.439 216 F N 1.019 120.994 119.950 0.042 0.000 2.412 216 F HA 0.143 4.672 4.527 0.003 0.000 0.348 216 F C 0.830 176.662 175.800 0.053 0.000 1.102 216 F CA -0.891 57.134 58.000 0.041 0.000 1.196 216 F CB 0.240 39.262 39.000 0.037 0.000 1.144 216 F HN 0.012 nan 8.300 nan 0.000 0.541 217 D N 0.000 120.528 120.400 0.214 0.000 6.856 217 D HA 0.000 4.642 4.640 0.003 0.000 0.175 217 D CA 0.000 54.086 54.000 0.144 0.000 0.868 217 D CB 0.000 40.866 40.800 0.111 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683