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 3dv0_1_F DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 Q N 2.264 122.090 119.800 0.043 0.000 2.325 2 Q HA 0.338 4.679 4.340 0.002 0.000 0.256 2 Q C -0.331 175.693 176.000 0.039 0.000 1.142 2 Q CA 0.793 56.622 55.803 0.043 0.000 0.902 2 Q CB 0.176 28.936 28.738 0.036 0.000 1.350 2 Q HN 0.704 nan 8.270 nan 0.000 0.449 3 M N 1.071 120.698 119.600 0.045 0.000 2.598 3 M HA 0.376 4.857 4.480 0.002 0.000 0.317 3 M C 0.454 176.754 176.300 -0.000 0.000 1.179 3 M CA -0.840 54.478 55.300 0.030 0.000 0.936 3 M CB 1.974 34.602 32.600 0.047 0.000 1.713 3 M HN 0.356 nan 8.290 nan 0.000 0.460 4 T N -1.815 112.726 114.554 -0.021 0.000 2.902 4 T HA 0.340 4.691 4.350 0.002 0.000 0.280 4 T C 0.913 175.577 174.700 -0.060 0.000 0.992 4 T CA -0.863 61.191 62.100 -0.076 0.000 1.015 4 T CB 1.407 70.242 68.868 -0.055 0.000 1.044 4 T HN 0.861 nan 8.240 nan 0.000 0.520 5 M N 0.909 120.440 119.600 -0.115 0.000 2.082 5 M HA -0.118 4.363 4.480 0.002 0.000 0.258 5 M C 2.151 178.500 176.300 0.081 0.000 1.069 5 M CA 1.867 57.147 55.300 -0.032 0.000 1.102 5 M CB -0.509 32.039 32.600 -0.087 0.000 1.336 5 M HN 0.618 nan 8.290 nan 0.000 0.404 6 V N 0.598 120.597 119.914 0.142 0.000 2.392 6 V HA -0.330 3.791 4.120 0.002 0.000 0.249 6 V C 1.996 178.098 176.094 0.014 0.000 1.059 6 V CA 2.254 64.616 62.300 0.102 0.000 1.051 6 V CB -0.491 31.257 31.823 -0.125 0.000 0.658 6 V HN 0.662 nan 8.190 nan 0.000 0.455 7 Q N -0.207 119.595 119.800 0.004 0.000 2.046 7 Q HA -0.136 4.205 4.340 0.002 0.000 0.200 7 Q C 2.433 178.439 176.000 0.009 0.000 0.975 7 Q CA 1.764 57.567 55.803 0.000 0.000 0.836 7 Q CB -0.479 28.261 28.738 0.005 0.000 0.896 7 Q HN 0.748 nan 8.270 nan 0.000 0.428 8 A N 1.043 123.876 122.820 0.022 0.000 1.948 8 A HA -0.210 4.111 4.320 0.002 0.000 0.220 8 A C 2.034 179.613 177.584 -0.008 0.000 1.177 8 A CA 1.309 53.359 52.037 0.023 0.000 0.636 8 A CB -0.711 18.317 19.000 0.046 0.000 0.815 8 A HN 0.314 nan 8.150 nan 0.000 0.449 9 I N -0.895 119.683 120.570 0.013 0.000 2.163 9 I HA -0.219 3.952 4.170 0.002 0.000 0.240 9 I C 2.644 178.724 176.117 -0.062 0.000 1.081 9 I CA 1.786 63.075 61.300 -0.018 0.000 1.353 9 I CB -0.870 37.172 38.000 0.069 0.000 1.054 9 I HN 0.246 nan 8.210 nan 0.000 0.407 10 T N -0.107 114.425 114.554 -0.036 0.000 2.665 10 T HA -0.281 4.070 4.350 0.002 0.000 0.268 10 T C 1.565 176.245 174.700 -0.033 0.000 1.035 10 T CA 2.140 64.217 62.100 -0.038 0.000 1.151 10 T CB -0.423 68.431 68.868 -0.023 0.000 0.862 10 T HN 0.366 nan 8.240 nan 0.000 0.438 11 D N 0.765 121.150 120.400 -0.025 0.000 2.144 11 D HA -0.001 4.640 4.640 0.002 0.000 0.199 11 D C 2.189 178.455 176.300 -0.058 0.000 0.984 11 D CA 1.086 55.075 54.000 -0.018 0.000 0.834 11 D CB -0.308 40.492 40.800 -0.000 0.000 0.955 11 D HN 0.363 nan 8.370 nan 0.000 0.465 12 A N -0.035 122.722 122.820 -0.105 0.000 1.902 12 A HA -0.099 4.222 4.320 0.002 0.000 0.217 12 A C 2.362 179.847 177.584 -0.165 0.000 1.181 12 A CA 1.053 52.989 52.037 -0.168 0.000 0.623 12 A CB -0.784 18.079 19.000 -0.228 0.000 0.818 12 A HN 0.351 nan 8.150 nan 0.000 0.443 13 L N -1.191 119.940 121.223 -0.154 0.000 2.056 13 L HA -0.154 4.187 4.340 0.002 0.000 0.207 13 L C 2.781 179.556 176.870 -0.159 0.000 1.078 13 L CA 1.626 56.366 54.840 -0.167 0.000 0.749 13 L CB -0.465 41.505 42.059 -0.149 0.000 0.901 13 L HN 0.447 nan 8.230 nan 0.000 0.433 14 R N 0.558 121.014 120.500 -0.073 0.000 2.080 14 R HA -0.196 4.145 4.340 0.002 0.000 0.236 14 R C 2.325 178.609 176.300 -0.027 0.000 1.137 14 R CA 1.604 57.712 56.100 0.014 0.000 0.943 14 R CB -0.132 30.241 30.300 0.122 0.000 0.846 14 R HN 0.200 nan 8.270 nan 0.000 0.431 15 I N 1.533 122.082 120.570 -0.035 0.000 2.194 15 I HA -0.259 3.912 4.170 0.002 0.000 0.246 15 I C 2.122 178.193 176.117 -0.078 0.000 1.093 15 I CA 1.518 62.796 61.300 -0.037 0.000 1.355 15 I CB -1.125 36.839 38.000 -0.060 0.000 1.046 15 I HN 0.280 nan 8.210 nan 0.000 0.413 16 E N 0.464 120.584 120.200 -0.132 0.000 2.208 16 E HA -0.057 4.294 4.350 0.002 0.000 0.193 16 E C 2.424 178.909 176.600 -0.192 0.000 0.988 16 E CA 0.572 56.886 56.400 -0.144 0.000 0.828 16 E CB -0.094 29.511 29.700 -0.158 0.000 0.763 16 E HN 0.494 nan 8.360 nan 0.000 0.478 17 L N 0.444 121.465 121.223 -0.337 0.000 2.156 17 L HA -0.102 4.239 4.340 0.002 0.000 0.208 17 L C 2.395 179.031 176.870 -0.390 0.000 1.095 17 L CA 0.824 55.306 54.840 -0.596 0.000 0.770 17 L CB -0.135 41.076 42.059 -1.413 0.000 0.914 17 L HN -0.053 nan 8.230 nan 0.000 0.439 18 K N 0.344 120.657 120.400 -0.145 0.000 2.098 18 K HA -0.051 4.270 4.320 0.002 0.000 0.203 18 K C 1.773 178.403 176.600 0.049 0.000 1.051 18 K CA 1.160 57.510 56.287 0.106 0.000 0.957 18 K CB -0.339 32.272 32.500 0.184 0.000 0.738 18 K HN 0.403 nan 8.250 nan 0.000 0.447 19 N N 0.534 119.236 118.700 0.003 0.000 2.424 19 N HA -0.107 4.634 4.740 0.002 0.000 0.178 19 N C -0.508 175.001 175.510 -0.003 0.000 1.060 19 N CA 0.600 53.654 53.050 0.006 0.000 0.901 19 N CB 0.263 38.748 38.487 -0.003 0.000 0.979 19 N HN -0.099 nan 8.380 nan 0.000 0.451 20 D N 0.938 121.325 120.400 -0.021 0.000 2.473 20 D HA 0.285 4.926 4.640 0.002 0.000 0.253 20 D C -1.916 174.384 176.300 -0.000 0.000 1.233 20 D CA -2.054 51.940 54.000 -0.010 0.000 0.908 20 D CB 2.172 42.960 40.800 -0.021 0.000 1.170 20 D HN -0.073 nan 8.370 nan 0.000 0.558 21 P HA -0.086 nan 4.420 nan 0.000 0.223 21 P C 0.689 178.054 177.300 0.108 0.000 1.151 21 P CA 0.522 63.659 63.100 0.062 0.000 0.787 21 P CB 0.604 32.343 31.700 0.065 0.000 0.788 22 N N 0.242 119.003 118.700 0.103 0.000 2.244 22 N HA -0.035 4.706 4.740 0.002 0.000 0.183 22 N C 0.721 176.375 175.510 0.239 0.000 1.016 22 N CA 0.449 53.612 53.050 0.189 0.000 0.866 22 N CB -0.778 37.767 38.487 0.097 0.000 0.980 22 N HN 0.072 nan 8.380 nan 0.000 0.430 23 V N 2.474 122.447 119.914 0.100 0.000 2.644 23 V HA -0.040 4.081 4.120 0.002 0.000 0.305 23 V C 0.410 176.542 176.094 0.065 0.000 1.053 23 V CA 0.582 62.910 62.300 0.047 0.000 1.186 23 V CB 0.003 31.789 31.823 -0.062 0.000 0.895 23 V HN 0.107 nan 8.190 nan 0.000 0.490 24 L N 6.150 127.426 121.223 0.088 0.000 2.431 24 L HA 0.642 4.983 4.340 0.002 0.000 0.266 24 L C -0.707 176.219 176.870 0.093 0.000 0.978 24 L CA -0.429 54.502 54.840 0.152 0.000 0.822 24 L CB 2.241 44.443 42.059 0.237 0.000 1.310 24 L HN 0.453 nan 8.230 nan 0.000 0.409 25 I N 3.412 124.007 120.570 0.041 0.000 2.436 25 I HA 0.554 4.725 4.170 0.002 0.000 0.289 25 I C -0.944 175.014 176.117 -0.264 0.000 1.010 25 I CA -0.501 60.693 61.300 -0.176 0.000 1.098 25 I CB 1.479 39.383 38.000 -0.160 0.000 1.266 25 I HN 0.429 nan 8.210 nan 0.000 0.434 26 F N 3.406 123.056 119.950 -0.500 0.000 2.711 26 F HA 0.992 5.520 4.527 0.001 0.000 0.313 26 F C -0.065 175.505 175.800 -0.383 0.000 1.141 26 F CA -0.811 56.751 58.000 -0.730 0.000 0.941 26 F CB 1.441 39.560 39.000 -1.469 0.000 1.349 26 F HN 0.656 nan 8.300 nan 0.000 0.464 27 G N 0.338 109.074 108.800 -0.108 0.000 2.345 27 G HA2 0.306 4.267 3.960 0.002 0.000 0.285 27 G HA3 0.306 4.267 3.960 0.002 0.000 0.285 27 G C -2.137 172.750 174.900 -0.022 0.000 1.297 27 G CA -1.131 43.936 45.100 -0.054 0.000 0.875 27 G HN 0.841 nan 8.290 nan 0.000 0.506 28 E N 1.458 121.650 120.200 -0.013 0.000 2.290 28 E HA 0.384 4.735 4.350 0.002 0.000 0.277 28 E C -0.365 176.224 176.600 -0.018 0.000 1.035 28 E CA 0.187 56.584 56.400 -0.005 0.000 0.873 28 E CB 0.503 30.203 29.700 -0.001 0.000 1.029 28 E HN 0.460 nan 8.360 nan 0.000 0.419 29 D N 1.871 122.265 120.400 -0.009 0.000 2.751 29 D HA -0.171 4.470 4.640 0.002 0.000 0.233 29 D C 0.673 176.956 176.300 -0.029 0.000 1.149 29 D CA 0.921 54.912 54.000 -0.015 0.000 0.682 29 D CB -1.401 39.386 40.800 -0.022 0.000 1.068 29 D HN 0.335 nan 8.370 nan 0.000 0.429 30 V N -3.762 116.131 119.914 -0.034 0.000 3.542 30 V HA 0.457 4.578 4.120 0.002 0.000 0.296 30 V C 1.626 177.706 176.094 -0.023 0.000 1.364 30 V CA 0.930 63.201 62.300 -0.048 0.000 1.118 30 V CB 0.896 32.665 31.823 -0.091 0.000 0.972 30 V HN 0.215 nan 8.190 nan 0.000 0.430 31 G N 1.037 109.840 108.800 0.005 0.000 2.593 31 G HA2 0.123 4.084 3.960 0.002 0.000 0.212 31 G HA3 0.123 4.084 3.960 0.002 0.000 0.212 31 G C 1.126 176.044 174.900 0.030 0.000 1.934 31 G CA 0.875 45.997 45.100 0.037 0.000 0.861 31 G HN 0.191 nan 8.290 nan 0.000 0.629 32 V N 1.737 121.668 119.914 0.028 0.000 2.343 32 V HA -0.168 3.953 4.120 0.002 0.000 0.247 32 V C 2.528 178.625 176.094 0.005 0.000 1.051 32 V CA 2.151 64.462 62.300 0.018 0.000 1.036 32 V CB -0.752 31.081 31.823 0.017 0.000 0.654 32 V HN 0.510 nan 8.190 nan 0.000 0.451 33 N N 0.652 119.351 118.700 -0.003 0.000 2.453 33 N HA -0.022 4.719 4.740 0.002 0.000 0.183 33 N C 1.393 176.888 175.510 -0.024 0.000 1.041 33 N CA 1.169 54.209 53.050 -0.016 0.000 0.900 33 N CB -0.097 38.376 38.487 -0.024 0.000 0.961 33 N HN 0.545 nan 8.380 nan 0.000 0.443 34 G N -1.405 107.384 108.800 -0.018 0.000 2.153 34 G HA2 -0.079 3.882 3.960 0.002 0.000 0.252 34 G HA3 -0.079 3.882 3.960 0.002 0.000 0.252 34 G C 0.502 175.378 174.900 -0.041 0.000 0.994 34 G CA 0.569 45.655 45.100 -0.022 0.000 0.698 34 G HN 1.130 nan 8.290 nan 0.000 0.521 35 G N -2.775 105.995 108.800 -0.050 0.000 2.692 35 G HA2 0.198 4.159 3.960 0.002 0.000 0.686 35 G HA3 0.198 4.159 3.960 0.002 0.000 0.686 35 G C 0.841 175.676 174.900 -0.108 0.000 1.243 35 G CA 0.641 45.701 45.100 -0.066 0.000 0.782 35 G HN 1.851 nan 8.290 nan 0.000 0.625 36 V N -1.375 118.438 119.914 -0.168 0.000 3.444 36 V HA 0.402 4.523 4.120 0.002 0.000 0.271 36 V C 1.409 177.132 176.094 -0.618 0.000 1.188 36 V CA 2.001 64.096 62.300 -0.341 0.000 1.168 36 V CB -0.759 30.835 31.823 -0.381 0.000 0.810 36 V HN 0.965 nan 8.190 nan 0.000 0.500 37 F N 0.309 120.174 119.950 -0.142 0.000 2.817 37 F HA 0.573 5.101 4.527 0.001 0.000 0.319 37 F C 0.996 176.645 175.800 -0.252 0.000 1.136 37 F CA -1.026 56.837 58.000 -0.228 0.000 1.177 37 F CB 0.505 39.254 39.000 -0.418 0.000 1.088 37 F HN 0.011 nan 8.300 nan 0.000 0.520 38 R N -0.537 119.930 120.500 -0.054 0.000 3.758 38 R HA -0.247 4.094 4.340 0.002 0.000 0.299 38 R C 1.263 177.518 176.300 -0.076 0.000 1.182 38 R CA 0.704 56.769 56.100 -0.057 0.000 0.809 38 R CB -2.572 27.702 30.300 -0.045 0.000 1.249 38 R HN 0.375 nan 8.270 nan 0.000 0.497 39 A N 0.102 122.864 122.820 -0.097 0.000 2.015 39 A HA -0.059 4.262 4.320 0.002 0.000 0.219 39 A C 1.645 179.189 177.584 -0.068 0.000 1.163 39 A CA 1.696 53.664 52.037 -0.115 0.000 0.646 39 A CB -0.084 18.843 19.000 -0.122 0.000 0.806 39 A HN 0.508 nan 8.150 nan 0.000 0.448 40 T N -2.244 112.278 114.554 -0.054 0.000 3.293 40 T HA 0.307 4.658 4.350 0.002 0.000 0.276 40 T C 0.023 174.715 174.700 -0.013 0.000 1.003 40 T CA -0.206 61.871 62.100 -0.038 0.000 0.916 40 T CB -0.209 68.629 68.868 -0.050 0.000 1.134 40 T HN 0.465 nan 8.240 nan 0.000 0.530 41 E N 0.909 121.100 120.200 -0.016 0.000 2.366 41 E HA 0.378 4.729 4.350 0.002 0.000 0.266 41 E C 1.439 178.048 176.600 0.014 0.000 1.015 41 E CA 0.889 57.286 56.400 -0.006 0.000 0.906 41 E CB -0.261 29.430 29.700 -0.016 0.000 0.979 41 E HN 0.553 nan 8.360 nan 0.000 0.443 42 G N 4.614 113.425 108.800 0.019 0.000 2.220 42 G HA2 -0.294 3.667 3.960 0.002 0.000 0.269 42 G HA3 -0.294 3.667 3.960 0.002 0.000 0.269 42 G C 0.830 175.767 174.900 0.063 0.000 0.977 42 G CA 0.386 45.501 45.100 0.025 0.000 0.634 42 G HN 0.513 nan 8.290 nan 0.000 0.539 43 L N 0.427 121.711 121.223 0.102 0.000 2.017 43 L HA -0.104 4.237 4.340 0.002 0.000 0.208 43 L C 2.837 179.870 176.870 0.271 0.000 1.073 43 L CA 2.776 57.748 54.840 0.220 0.000 0.745 43 L CB -1.395 40.744 42.059 0.133 0.000 0.894 43 L HN 0.647 nan 8.230 nan 0.000 0.432 44 Q N -0.307 119.584 119.800 0.151 0.000 2.050 44 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 44 Q C 2.163 178.218 176.000 0.092 0.000 0.980 44 Q CA 1.866 57.753 55.803 0.140 0.000 0.840 44 Q CB 0.011 28.806 28.738 0.095 0.000 0.898 44 Q HN 0.476 nan 8.270 nan 0.000 0.424 45 A N 0.397 123.241 122.820 0.040 0.000 2.125 45 A HA -0.199 4.122 4.320 0.002 0.000 0.219 45 A C 1.678 179.214 177.584 -0.081 0.000 1.156 45 A CA 1.595 53.625 52.037 -0.011 0.000 0.671 45 A CB -0.343 18.647 19.000 -0.017 0.000 0.794 45 A HN 0.586 nan 8.150 nan 0.000 0.459 46 E N -2.519 117.592 120.200 -0.149 0.000 2.460 46 E HA 0.154 4.505 4.350 0.002 0.000 0.200 46 E C 0.059 176.189 176.600 -0.783 0.000 1.011 46 E CA 0.081 56.195 56.400 -0.476 0.000 0.912 46 E CB 0.225 29.540 29.700 -0.642 0.000 0.953 46 E HN 0.585 nan 8.360 nan 0.000 0.494 47 F N -0.384 119.577 119.950 0.019 0.000 2.856 47 F HA 0.373 4.901 4.527 0.002 0.000 0.338 47 F C 0.432 176.252 175.800 0.032 0.000 1.100 47 F CA 0.262 58.277 58.000 0.026 0.000 1.150 47 F CB 1.752 40.770 39.000 0.030 0.000 1.101 47 F HN 0.040 nan 8.300 nan 0.000 0.548 48 G N 1.851 110.741 108.800 0.149 0.000 2.719 48 G HA2 -0.185 3.776 3.960 0.002 0.000 0.686 48 G HA3 -0.185 3.776 3.960 0.002 0.000 0.686 48 G C 0.451 175.426 174.900 0.126 0.000 1.201 48 G CA -0.268 44.896 45.100 0.107 0.000 0.768 48 G HN 0.500 nan 8.290 nan 0.000 0.629 49 E N -0.076 120.177 120.200 0.089 0.000 2.516 49 E HA -0.034 4.317 4.350 0.002 0.000 0.199 49 E C 1.134 177.785 176.600 0.084 0.000 1.069 49 E CA 1.005 57.471 56.400 0.109 0.000 0.876 49 E CB -0.001 29.742 29.700 0.073 0.000 0.843 49 E HN 0.651 nan 8.360 nan 0.000 0.530 50 D N 0.785 121.211 120.400 0.044 0.000 2.339 50 D HA -0.018 4.623 4.640 0.002 0.000 0.217 50 D C 1.529 177.842 176.300 0.022 0.000 1.050 50 D CA -0.116 53.853 54.000 -0.052 0.000 0.856 50 D CB 0.105 40.878 40.800 -0.045 0.000 0.922 50 D HN 0.216 nan 8.370 nan 0.000 0.518 51 R N -0.152 120.448 120.500 0.167 0.000 2.350 51 R HA 0.241 4.582 4.340 0.002 0.000 0.199 51 R C -0.014 176.465 176.300 0.299 0.000 0.876 51 R CA 0.098 56.320 56.100 0.203 0.000 1.062 51 R CB 1.601 31.989 30.300 0.146 0.000 1.263 51 R HN -0.048 nan 8.270 nan 0.000 0.641 52 V N 3.580 123.670 119.914 0.292 0.000 2.376 52 V HA 0.385 4.506 4.120 0.002 0.000 0.287 52 V C -0.959 175.311 176.094 0.293 0.000 1.015 52 V CA -0.693 61.728 62.300 0.201 0.000 0.834 52 V CB 0.970 32.869 31.823 0.127 0.000 1.001 52 V HN 0.148 nan 8.190 nan 0.000 0.428 53 F N 1.374 121.371 119.950 0.078 0.000 2.664 53 F HA 0.792 5.320 4.527 0.001 0.000 0.317 53 F C -0.582 175.264 175.800 0.077 0.000 1.108 53 F CA -1.386 56.647 58.000 0.054 0.000 0.957 53 F CB 1.098 40.104 39.000 0.009 0.000 1.365 53 F HN 0.248 nan 8.300 nan 0.000 0.475 54 D N 0.522 121.060 120.400 0.231 0.000 2.294 54 D HA 0.530 5.171 4.640 0.002 0.000 0.250 54 D C -0.142 176.279 176.300 0.201 0.000 1.058 54 D CA 0.132 54.205 54.000 0.123 0.000 0.950 54 D CB 1.950 42.804 40.800 0.091 0.000 1.158 54 D HN 0.842 nan 8.370 nan 0.000 0.453 55 T N -2.514 112.111 114.554 0.118 0.000 2.864 55 T HA 0.690 5.041 4.350 0.002 0.000 0.289 55 T C -2.634 172.109 174.700 0.072 0.000 1.082 55 T CA -1.672 60.504 62.100 0.127 0.000 1.009 55 T CB 1.082 70.029 68.868 0.131 0.000 1.234 55 T HN -0.037 nan 8.240 nan 0.000 0.526 56 P HA 0.261 nan 4.420 nan 0.000 0.274 56 P C -0.498 176.814 177.300 0.020 0.000 1.260 56 P CA -0.752 62.366 63.100 0.030 0.000 0.793 56 P CB 0.339 32.053 31.700 0.022 0.000 1.048 57 L N 0.734 121.958 121.223 0.002 0.000 2.423 57 L HA 0.473 4.814 4.340 0.002 0.000 0.249 57 L C -0.630 176.225 176.870 -0.025 0.000 1.276 57 L CA -0.024 54.804 54.840 -0.019 0.000 1.199 57 L CB -1.194 40.845 42.059 -0.033 0.000 1.407 57 L HN 0.336 nan 8.230 nan 0.000 0.410 58 A N 1.966 124.781 122.820 -0.007 0.000 2.684 58 A HA 0.362 4.683 4.320 0.002 0.000 0.289 58 A C 0.486 178.080 177.584 0.018 0.000 1.139 58 A CA -0.583 51.452 52.037 -0.003 0.000 0.793 58 A CB 0.824 19.829 19.000 0.007 0.000 1.334 58 A HN 0.574 nan 8.150 nan 0.000 0.408 59 E N 0.708 120.914 120.200 0.010 0.000 2.049 59 E HA -0.185 4.166 4.350 0.002 0.000 0.198 59 E C 2.148 178.780 176.600 0.054 0.000 1.007 59 E CA 2.061 58.486 56.400 0.042 0.000 0.809 59 E CB -0.100 29.631 29.700 0.052 0.000 0.749 59 E HN 0.675 nan 8.360 nan 0.000 0.450 60 S N -0.531 115.195 115.700 0.043 0.000 2.359 60 S HA -0.177 4.294 4.470 0.002 0.000 0.223 60 S C 2.140 176.770 174.600 0.051 0.000 1.039 60 S CA 1.678 59.904 58.200 0.045 0.000 1.042 60 S CB -0.832 62.387 63.200 0.033 0.000 0.915 60 S HN 0.438 nan 8.310 nan 0.000 0.439 61 G N 0.896 109.723 108.800 0.044 0.000 2.479 61 G HA2 -0.104 3.857 3.960 0.002 0.000 0.220 61 G HA3 -0.104 3.857 3.960 0.002 0.000 0.220 61 G C 1.346 176.290 174.900 0.074 0.000 1.115 61 G CA 0.846 45.973 45.100 0.046 0.000 0.757 61 G HN 0.606 nan 8.290 nan 0.000 0.560 62 I N 0.931 121.561 120.570 0.100 0.000 2.439 62 I HA -0.005 4.166 4.170 0.002 0.000 0.251 62 I C 2.971 179.211 176.117 0.205 0.000 1.139 62 I CA 0.781 62.188 61.300 0.178 0.000 1.438 62 I CB -0.248 37.848 38.000 0.160 0.000 1.085 62 I HN 0.222 nan 8.210 nan 0.000 0.427 63 G N 0.679 109.555 108.800 0.127 0.000 2.394 63 G HA2 -0.137 3.824 3.960 0.002 0.000 0.214 63 G HA3 -0.137 3.824 3.960 0.002 0.000 0.214 63 G C 1.739 176.703 174.900 0.106 0.000 1.176 63 G CA 0.731 45.898 45.100 0.111 0.000 0.786 63 G HN 0.459 nan 8.290 nan 0.000 0.533 64 G N 0.742 109.590 108.800 0.080 0.000 2.422 64 G HA2 -0.140 3.821 3.960 0.002 0.000 0.218 64 G HA3 -0.140 3.821 3.960 0.002 0.000 0.218 64 G C 1.738 176.675 174.900 0.061 0.000 1.146 64 G CA 0.962 46.096 45.100 0.058 0.000 0.769 64 G HN 0.350 nan 8.290 nan 0.000 0.547 65 L N 1.331 122.596 121.223 0.071 0.000 1.989 65 L HA 0.024 4.365 4.340 0.002 0.000 0.211 65 L C 3.228 180.140 176.870 0.070 0.000 1.071 65 L CA 2.246 57.098 54.840 0.020 0.000 0.749 65 L CB -0.733 41.300 42.059 -0.042 0.000 0.890 65 L HN 0.254 nan 8.230 nan 0.000 0.431 66 A N -0.514 122.449 122.820 0.238 0.000 1.908 66 A HA -0.226 4.095 4.320 0.002 0.000 0.218 66 A C 2.246 179.936 177.584 0.176 0.000 1.181 66 A CA 2.220 54.457 52.037 0.334 0.000 0.627 66 A CB -0.932 18.271 19.000 0.338 0.000 0.818 66 A HN 0.532 nan 8.150 nan 0.000 0.445 67 I N -0.564 120.076 120.570 0.116 0.000 2.202 67 I HA -0.180 3.991 4.170 0.002 0.000 0.242 67 I C 2.760 178.917 176.117 0.066 0.000 1.091 67 I CA 1.171 62.516 61.300 0.075 0.000 1.368 67 I CB -0.931 37.096 38.000 0.046 0.000 1.058 67 I HN 0.386 nan 8.210 nan 0.000 0.410 68 G N 1.400 110.233 108.800 0.055 0.000 2.440 68 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 68 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 68 G C 1.740 176.702 174.900 0.103 0.000 1.154 68 G CA 0.519 45.648 45.100 0.047 0.000 0.767 68 G HN 0.269 nan 8.290 nan 0.000 0.552 69 L N 0.603 121.903 121.223 0.127 0.000 2.191 69 L HA -0.033 4.308 4.340 0.002 0.000 0.212 69 L C 3.324 180.403 176.870 0.349 0.000 1.103 69 L CA 0.812 55.797 54.840 0.242 0.000 0.769 69 L CB -0.292 41.840 42.059 0.121 0.000 0.908 69 L HN 0.322 nan 8.230 nan 0.000 0.438 70 A N -0.017 122.934 122.820 0.218 0.000 1.968 70 A HA -0.069 4.252 4.320 0.002 0.000 0.217 70 A C 2.057 179.749 177.584 0.180 0.000 1.169 70 A CA 0.906 53.048 52.037 0.175 0.000 0.638 70 A CB -0.507 18.551 19.000 0.097 0.000 0.812 70 A HN 0.383 nan 8.150 nan 0.000 0.446 71 L N -0.490 120.821 121.223 0.147 0.000 2.675 71 L HA -0.027 4.314 4.340 0.002 0.000 0.238 71 L C 1.266 178.222 176.870 0.144 0.000 1.155 71 L CA 0.346 55.267 54.840 0.134 0.000 0.881 71 L CB -0.083 41.977 42.059 0.001 0.000 1.008 71 L HN 0.361 nan 8.230 nan 0.000 0.443 72 Q N -0.392 119.490 119.800 0.137 0.000 2.110 72 Q HA 0.224 4.565 4.340 0.002 0.000 0.232 72 Q C 1.183 177.051 176.000 -0.221 0.000 0.810 72 Q CA 0.520 56.344 55.803 0.036 0.000 1.083 72 Q CB 1.376 30.223 28.738 0.181 0.000 1.193 72 Q HN 0.419 nan 8.270 nan 0.000 0.471 73 G N 0.843 109.597 108.800 -0.076 0.000 2.162 73 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 73 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 73 G C -0.088 174.690 174.900 -0.203 0.000 0.976 73 G CA 0.014 45.036 45.100 -0.130 0.000 0.655 73 G HN 0.253 nan 8.290 nan 0.000 0.533 74 F N -0.301 119.698 119.950 0.083 0.000 2.370 74 F HA 0.631 5.160 4.527 0.002 0.000 0.324 74 F C 1.270 177.098 175.800 0.047 0.000 1.116 74 F CA -0.798 57.243 58.000 0.068 0.000 1.123 74 F CB 0.975 40.025 39.000 0.083 0.000 1.238 74 F HN -0.025 nan 8.300 nan 0.000 0.536 75 R N 3.674 124.329 120.500 0.258 0.000 2.790 75 R HA 0.298 4.639 4.340 0.002 0.000 0.274 75 R C -2.678 173.686 176.300 0.106 0.000 1.334 75 R CA -1.890 54.276 56.100 0.110 0.000 1.543 75 R CB 0.094 30.425 30.300 0.053 0.000 1.154 75 R HN 0.226 nan 8.270 nan 0.000 0.601 76 P HA 0.004 nan 4.420 nan 0.000 0.271 76 P C -0.525 176.734 177.300 -0.069 0.000 1.226 76 P CA 0.035 63.214 63.100 0.132 0.000 0.765 76 P CB 1.547 33.417 31.700 0.282 0.000 0.835 77 V N 6.450 126.240 119.914 -0.208 0.000 2.233 77 V HA 0.203 4.324 4.120 0.002 0.000 0.261 77 V C -1.651 174.133 176.094 -0.516 0.000 1.076 77 V CA -1.759 60.367 62.300 -0.289 0.000 1.001 77 V CB 0.782 32.464 31.823 -0.236 0.000 1.206 77 V HN 0.557 nan 8.190 nan 0.000 0.468 78 P HA 0.276 nan 4.420 nan 0.000 0.274 78 P C -0.531 176.520 177.300 -0.415 0.000 1.246 78 P CA -0.123 62.470 63.100 -0.846 0.000 0.795 78 P CB 1.783 33.073 31.700 -0.683 0.000 1.006 79 E N 0.627 120.628 120.200 -0.332 0.000 2.288 79 E HA 0.535 4.886 4.350 0.002 0.000 0.268 79 E C -1.250 175.314 176.600 -0.059 0.000 0.885 79 E CA -0.827 55.479 56.400 -0.157 0.000 0.767 79 E CB 1.446 31.059 29.700 -0.144 0.000 1.220 79 E HN 0.327 nan 8.360 nan 0.000 0.427 80 I N 4.443 125.022 120.570 0.015 0.000 2.466 80 I HA 0.088 4.259 4.170 0.002 0.000 0.279 80 I C 1.202 177.378 176.117 0.100 0.000 1.033 80 I CA -0.352 61.013 61.300 0.108 0.000 1.123 80 I CB 1.555 39.665 38.000 0.184 0.000 1.237 80 I HN 0.708 nan 8.210 nan 0.000 0.460 81 Q N 3.602 123.452 119.800 0.084 0.000 2.274 81 Q HA -0.202 4.139 4.340 0.002 0.000 0.217 81 Q C -0.648 175.052 176.000 -0.501 0.000 1.008 81 Q CA 2.102 57.845 55.803 -0.101 0.000 0.925 81 Q CB 0.091 28.872 28.738 0.071 0.000 0.957 81 Q HN 0.474 nan 8.270 nan 0.000 0.416 82 F N -3.137 116.829 119.950 0.026 0.000 2.604 82 F HA 0.140 4.668 4.527 0.001 0.000 0.316 82 F C -0.170 175.392 175.800 -0.395 0.000 1.136 82 F CA -0.957 56.828 58.000 -0.358 0.000 0.989 82 F CB 0.898 39.324 39.000 -0.958 0.000 1.258 82 F HN -0.199 nan 8.300 nan 0.000 0.451 83 F N 1.939 121.777 119.950 -0.187 0.000 2.307 83 F HA 0.001 4.529 4.527 0.002 0.000 0.301 83 F C 2.107 177.688 175.800 -0.365 0.000 1.076 83 F CA 1.761 59.631 58.000 -0.217 0.000 1.383 83 F CB -0.531 38.362 39.000 -0.178 0.000 1.055 83 F HN 0.613 nan 8.300 nan 0.000 0.526 84 G N -1.206 107.303 108.800 -0.485 0.000 2.615 84 G HA2 -0.255 3.706 3.960 0.002 0.000 0.213 84 G HA3 -0.255 3.706 3.960 0.002 0.000 0.213 84 G C 0.957 175.513 174.900 -0.574 0.000 1.135 84 G CA 0.392 45.112 45.100 -0.633 0.000 0.772 84 G HN 0.323 nan 8.290 nan 0.000 0.542 85 F N -0.617 119.162 119.950 -0.285 0.000 2.664 85 F HA 0.287 4.815 4.527 0.001 0.000 0.303 85 F C 1.923 177.569 175.800 -0.257 0.000 1.092 85 F CA -1.436 56.438 58.000 -0.210 0.000 1.305 85 F CB -0.169 38.791 39.000 -0.066 0.000 1.054 85 F HN 0.028 nan 8.300 nan 0.000 0.565 86 V N -0.059 119.625 119.914 -0.384 0.000 2.594 86 V HA -0.302 3.819 4.120 0.002 0.000 0.253 86 V C 2.190 178.199 176.094 -0.141 0.000 1.069 86 V CA 1.998 64.053 62.300 -0.408 0.000 1.082 86 V CB -0.516 30.672 31.823 -1.057 0.000 0.680 86 V HN 0.281 nan 8.190 nan 0.000 0.469 87 Y N 0.895 121.123 120.300 -0.121 0.000 2.256 87 Y HA -0.164 4.387 4.550 0.002 0.000 0.288 87 Y C 2.456 178.340 175.900 -0.027 0.000 1.155 87 Y CA 1.652 59.712 58.100 -0.068 0.000 1.203 87 Y CB -0.927 37.508 38.460 -0.042 0.000 0.980 87 Y HN 0.394 nan 8.280 nan 0.000 0.530 88 E N -0.847 119.438 120.200 0.142 0.000 2.274 88 E HA -0.034 4.317 4.350 0.002 0.000 0.194 88 E C 1.098 177.735 176.600 0.061 0.000 0.996 88 E CA 0.600 57.052 56.400 0.086 0.000 0.840 88 E CB 0.097 29.832 29.700 0.059 0.000 0.772 88 E HN 0.169 nan 8.360 nan 0.000 0.491 89 V N 0.629 120.578 119.914 0.058 0.000 2.838 89 V HA 0.128 4.249 4.120 0.002 0.000 0.363 89 V C 0.578 176.699 176.094 0.045 0.000 1.324 89 V CA -0.059 62.271 62.300 0.050 0.000 1.220 89 V CB 0.152 32.009 31.823 0.057 0.000 1.328 89 V HN 0.159 nan 8.190 nan 0.000 0.595 90 M N 0.126 119.754 119.600 0.046 0.000 2.254 90 M HA -0.016 4.465 4.480 0.002 0.000 0.265 90 M C 1.688 178.008 176.300 0.033 0.000 1.066 90 M CA 1.872 57.195 55.300 0.040 0.000 1.123 90 M CB -0.690 31.939 32.600 0.049 0.000 1.388 90 M HN 0.672 nan 8.290 nan 0.000 0.425 91 D N -0.179 120.240 120.400 0.031 0.000 2.084 91 D HA -0.090 4.551 4.640 0.002 0.000 0.196 91 D C 1.843 178.162 176.300 0.031 0.000 0.985 91 D CA 1.634 55.649 54.000 0.026 0.000 0.826 91 D CB 0.199 41.012 40.800 0.022 0.000 0.978 91 D HN 0.137 nan 8.370 nan 0.000 0.456 92 S N -0.563 115.159 115.700 0.037 0.000 2.374 92 S HA -0.142 4.329 4.470 0.002 0.000 0.227 92 S C 2.058 176.685 174.600 0.044 0.000 1.037 92 S CA 0.980 59.205 58.200 0.042 0.000 1.024 92 S CB -0.283 62.946 63.200 0.050 0.000 0.861 92 S HN 0.333 nan 8.310 nan 0.000 0.456 93 I N 0.317 120.915 120.570 0.048 0.000 2.141 93 I HA -0.155 4.016 4.170 0.002 0.000 0.236 93 I C 2.135 178.277 176.117 0.042 0.000 1.071 93 I CA 0.960 62.291 61.300 0.052 0.000 1.345 93 I CB -0.377 37.664 38.000 0.068 0.000 1.066 93 I HN 0.343 nan 8.210 nan 0.000 0.406 94 C N 0.459 119.780 119.300 0.036 0.000 2.512 94 C HA 0.164 4.625 4.460 0.002 0.000 0.276 94 C C 2.440 177.440 174.990 0.016 0.000 1.368 94 C CA 0.553 59.586 59.018 0.024 0.000 1.755 94 C CB -1.019 26.733 27.740 0.020 0.000 2.008 94 C HN 0.679 nan 8.230 nan 0.000 0.511 95 G N -1.109 107.703 108.800 0.021 0.000 3.159 95 G HA2 0.151 4.112 3.960 0.002 0.000 0.232 95 G HA3 0.151 4.112 3.960 0.002 0.000 0.232 95 G C 1.408 176.326 174.900 0.030 0.000 1.116 95 G CA 0.265 45.378 45.100 0.020 0.000 0.767 95 G HN 0.395 nan 8.290 nan 0.000 0.547 96 Q N -0.204 119.616 119.800 0.033 0.000 2.341 96 Q HA 0.167 4.508 4.340 0.002 0.000 0.173 96 Q C 2.574 178.602 176.000 0.045 0.000 0.659 96 Q CA 0.511 56.337 55.803 0.038 0.000 0.776 96 Q CB -0.921 27.837 28.738 0.033 0.000 1.108 96 Q HN 0.491 nan 8.270 nan 0.000 0.538 97 M N 0.232 119.859 119.600 0.044 0.000 2.202 97 M HA 0.069 4.550 4.480 0.002 0.000 0.262 97 M C 1.883 178.213 176.300 0.051 0.000 1.063 97 M CA 2.163 57.492 55.300 0.047 0.000 1.097 97 M CB -0.556 32.070 32.600 0.043 0.000 1.382 97 M HN 0.093 nan 8.290 nan 0.000 0.413 98 A N 1.135 123.980 122.820 0.043 0.000 2.119 98 A HA -0.016 4.305 4.320 0.002 0.000 0.217 98 A C 2.138 179.748 177.584 0.045 0.000 1.153 98 A CA 1.062 53.120 52.037 0.035 0.000 0.692 98 A CB -0.424 18.587 19.000 0.018 0.000 0.799 98 A HN 0.703 nan 8.150 nan 0.000 0.458 99 R N -1.263 119.276 120.500 0.065 0.000 2.344 99 R HA 0.351 4.692 4.340 0.002 0.000 0.209 99 R C 1.500 177.911 176.300 0.185 0.000 0.886 99 R CA 0.236 56.403 56.100 0.111 0.000 1.040 99 R CB -0.171 30.183 30.300 0.091 0.000 1.114 99 R HN 0.425 nan 8.270 nan 0.000 0.547 100 I N 1.658 122.309 120.570 0.134 0.000 2.194 100 I HA -0.342 3.829 4.170 0.002 0.000 0.246 100 I C 2.815 179.035 176.117 0.172 0.000 1.093 100 I CA 1.547 62.928 61.300 0.135 0.000 1.355 100 I CB -0.263 37.795 38.000 0.096 0.000 1.046 100 I HN 0.163 nan 8.210 nan 0.000 0.413 101 R N 0.296 120.904 120.500 0.180 0.000 2.081 101 R HA -0.256 4.085 4.340 0.002 0.000 0.235 101 R C 2.566 178.965 176.300 0.165 0.000 1.131 101 R CA 1.917 58.123 56.100 0.177 0.000 0.960 101 R CB -0.492 29.907 30.300 0.164 0.000 0.856 101 R HN 0.412 nan 8.270 nan 0.000 0.436 102 Y N 1.068 121.405 120.300 0.062 0.000 2.220 102 Y HA -0.135 4.416 4.550 0.002 0.000 0.291 102 Y C 2.452 178.381 175.900 0.049 0.000 1.129 102 Y CA 1.828 59.956 58.100 0.047 0.000 1.161 102 Y CB -0.240 38.242 38.460 0.037 0.000 0.997 102 Y HN -0.015 nan 8.280 nan 0.000 0.522 103 R N 0.015 120.606 120.500 0.152 0.000 2.120 103 R HA -0.126 4.215 4.340 0.002 0.000 0.234 103 R C 1.413 177.706 176.300 -0.010 0.000 1.123 103 R CA 1.915 58.047 56.100 0.053 0.000 0.975 103 R CB -0.504 29.880 30.300 0.140 0.000 0.866 103 R HN 0.510 nan 8.270 nan 0.000 0.446 104 T N -3.720 110.864 114.554 0.050 0.000 3.145 104 T HA 0.257 4.608 4.350 0.002 0.000 0.255 104 T C 1.048 175.754 174.700 0.010 0.000 1.039 104 T CA 0.223 62.371 62.100 0.081 0.000 0.928 104 T CB 0.810 69.834 68.868 0.258 0.000 1.029 104 T HN 0.386 nan 8.240 nan 0.000 0.554 105 G N 0.718 109.484 108.800 -0.057 0.000 2.187 105 G HA2 0.026 3.987 3.960 0.002 0.000 0.261 105 G HA3 0.026 3.987 3.960 0.002 0.000 0.261 105 G C 1.106 175.987 174.900 -0.031 0.000 1.000 105 G CA 0.561 45.617 45.100 -0.073 0.000 0.718 105 G HN 1.813 nan 8.290 nan 0.000 0.519 106 G N -0.908 107.895 108.800 0.005 0.000 2.259 106 G HA2 -0.173 3.788 3.960 0.002 0.000 0.217 106 G HA3 -0.173 3.788 3.960 0.002 0.000 0.217 106 G C 1.129 176.002 174.900 -0.045 0.000 1.001 106 G CA 1.231 46.332 45.100 0.002 0.000 0.627 106 G HN 1.470 nan 8.290 nan 0.000 0.501 107 R N 0.191 120.641 120.500 -0.083 0.000 2.170 107 R HA 0.046 4.387 4.340 0.002 0.000 0.242 107 R C 0.344 176.405 176.300 -0.399 0.000 1.145 107 R CA 1.398 57.350 56.100 -0.248 0.000 0.984 107 R CB -0.428 29.714 30.300 -0.262 0.000 0.869 107 R HN 0.500 nan 8.270 nan 0.000 0.455 108 Y N -1.163 119.140 120.300 0.005 0.000 2.576 108 Y HA 0.385 4.936 4.550 0.002 0.000 0.346 108 Y C 0.021 176.003 175.900 0.137 0.000 1.018 108 Y CA -0.849 57.282 58.100 0.052 0.000 1.050 108 Y CB 1.736 40.240 38.460 0.072 0.000 1.280 108 Y HN 0.212 nan 8.280 nan 0.000 0.474 109 H N -0.636 118.561 119.070 0.211 0.000 2.941 109 H HA 0.747 5.304 4.556 0.002 0.000 0.344 109 H C -1.382 174.015 175.328 0.116 0.000 1.235 109 H CA -1.529 54.597 56.048 0.129 0.000 1.149 109 H CB 1.924 31.736 29.762 0.082 0.000 1.885 109 H HN 0.429 nan 8.280 nan 0.000 0.558 110 M N 2.341 121.946 119.600 0.007 0.000 2.126 110 M HA 0.194 4.675 4.480 0.002 0.000 0.217 110 M C -2.868 173.341 176.300 -0.152 0.000 0.873 110 M CA -1.836 53.419 55.300 -0.075 0.000 0.707 110 M CB 1.489 34.100 32.600 0.019 0.000 1.515 110 M HN 0.498 nan 8.290 nan 0.000 0.369 111 P HA 0.289 nan 4.420 nan 0.000 0.237 111 P C -0.615 176.628 177.300 -0.096 0.000 1.788 111 P CA 0.247 63.227 63.100 -0.200 0.000 1.061 111 P CB -0.340 31.195 31.700 -0.275 0.000 1.967 112 I N 1.229 121.762 120.570 -0.061 0.000 2.474 112 I HA 0.330 4.501 4.170 0.002 0.000 0.294 112 I C 0.213 176.300 176.117 -0.050 0.000 1.005 112 I CA -0.494 60.781 61.300 -0.041 0.000 1.113 112 I CB 2.234 40.227 38.000 -0.012 0.000 1.289 112 I HN -0.087 nan 8.210 nan 0.000 0.436 113 T N 6.570 121.077 114.554 -0.079 0.000 2.912 113 T HA 0.467 4.818 4.350 0.002 0.000 0.326 113 T C -0.255 174.384 174.700 -0.101 0.000 1.080 113 T CA -0.324 61.726 62.100 -0.083 0.000 1.000 113 T CB 0.442 69.233 68.868 -0.129 0.000 1.008 113 T HN 0.132 nan 8.240 nan 0.000 0.473 114 I N 3.478 124.013 120.570 -0.057 0.000 2.352 114 I HA 0.280 4.451 4.170 0.002 0.000 0.290 114 I C 0.853 176.946 176.117 -0.039 0.000 1.036 114 I CA -0.075 61.188 61.300 -0.061 0.000 1.336 114 I CB 0.403 38.400 38.000 -0.004 0.000 1.407 114 I HN 0.288 nan 8.210 nan 0.000 0.497 115 R N 3.686 124.150 120.500 -0.060 0.000 2.474 115 R HA 0.762 5.103 4.340 0.002 0.000 0.295 115 R C -0.597 175.695 176.300 -0.014 0.000 0.980 115 R CA -0.638 55.464 56.100 0.003 0.000 0.934 115 R CB 1.703 31.986 30.300 -0.028 0.000 1.101 115 R HN 0.611 nan 8.270 nan 0.000 0.469 116 S N 2.845 118.534 115.700 -0.018 0.000 2.586 116 S HA 0.318 4.789 4.470 0.002 0.000 0.296 116 S C -2.865 171.724 174.600 -0.019 0.000 1.120 116 S CA -1.112 57.072 58.200 -0.027 0.000 0.927 116 S CB 1.617 64.810 63.200 -0.011 0.000 1.114 116 S HN 0.386 nan 8.310 nan 0.000 0.453 117 P HA 0.657 nan 4.420 nan 0.000 0.279 117 P C -0.923 176.468 177.300 0.152 0.000 1.252 117 P CA -0.321 62.778 63.100 -0.002 0.000 0.811 117 P CB 0.606 32.267 31.700 -0.066 0.000 1.035 118 F N -2.845 116.966 119.950 -0.231 0.000 3.052 118 F HA 0.740 5.268 4.527 0.002 0.000 0.323 118 F C -0.687 174.815 175.800 -0.498 0.000 1.178 118 F CA -0.507 57.354 58.000 -0.233 0.000 0.892 118 F CB 0.385 39.268 39.000 -0.195 0.000 1.416 118 F HN 0.784 nan 8.300 nan 0.000 0.488 119 G N -0.053 108.295 108.800 -0.754 0.000 2.911 119 G HA2 0.499 4.460 3.960 0.002 0.000 0.686 119 G HA3 0.499 4.460 3.960 0.002 0.000 0.686 119 G C -0.533 174.119 174.900 -0.414 0.000 1.136 119 G CA -0.295 44.151 45.100 -1.090 0.000 0.764 119 G HN 1.867 nan 8.290 nan 0.000 0.626 120 G N -0.885 107.888 108.800 -0.044 0.000 2.568 120 G HA2 0.860 4.821 3.960 0.002 0.000 0.293 120 G HA3 0.860 4.821 3.960 0.002 0.000 0.293 120 G C 1.295 176.307 174.900 0.186 0.000 1.347 120 G CA 0.822 46.028 45.100 0.175 0.000 1.039 120 G HN 2.537 nan 8.290 nan 0.000 0.523 121 G N -2.833 106.061 108.800 0.157 0.000 2.176 121 G HA2 -0.098 3.863 3.960 0.002 0.000 0.232 121 G HA3 -0.098 3.863 3.960 0.002 0.000 0.232 121 G C 0.751 175.769 174.900 0.197 0.000 0.986 121 G CA 0.929 46.119 45.100 0.150 0.000 0.643 121 G HN 1.972 nan 8.290 nan 0.000 0.522 122 V N -3.714 116.317 119.914 0.194 0.000 3.253 122 V HA 0.517 4.638 4.120 0.002 0.000 0.320 122 V C 0.969 177.252 176.094 0.316 0.000 1.442 122 V CA 0.571 63.021 62.300 0.250 0.000 1.097 122 V CB -0.840 31.094 31.823 0.185 0.000 1.008 122 V HN 0.748 nan 8.190 nan 0.000 0.463 123 H N 1.185 120.300 119.070 0.075 0.000 2.770 123 H HA -0.142 4.415 4.556 0.002 0.000 0.309 123 H C 0.855 176.188 175.328 0.009 0.000 1.206 123 H CA 0.994 57.071 56.048 0.048 0.000 1.147 123 H CB -2.205 27.582 29.762 0.040 0.000 1.422 123 H HN 0.920 nan 8.280 nan 0.000 0.420 124 T N -2.236 112.349 114.554 0.051 0.000 2.828 124 T HA 0.476 4.827 4.350 0.002 0.000 0.290 124 T C -1.731 172.826 174.700 -0.237 0.000 1.019 124 T CA -1.612 60.429 62.100 -0.098 0.000 1.031 124 T CB 1.702 70.503 68.868 -0.112 0.000 1.001 124 T HN -0.001 nan 8.240 nan 0.000 0.531 125 P HA 0.186 nan 4.420 nan 0.000 0.273 125 P C -0.036 177.053 177.300 -0.350 0.000 1.250 125 P CA -0.610 62.193 63.100 -0.495 0.000 0.793 125 P CB 0.243 31.540 31.700 -0.671 0.000 1.011 126 E N 1.276 121.404 120.200 -0.119 0.000 2.534 126 E HA -0.097 4.254 4.350 0.002 0.000 0.264 126 E C 0.067 176.721 176.600 0.091 0.000 0.981 126 E CA 0.079 56.462 56.400 -0.029 0.000 0.948 126 E CB -0.273 29.413 29.700 -0.024 0.000 0.934 126 E HN 0.369 nan 8.360 nan 0.000 0.459 127 L N 3.047 124.257 121.223 -0.021 0.000 3.843 127 L HA -0.306 4.035 4.340 0.002 0.000 0.411 127 L C 0.024 176.725 176.870 -0.282 0.000 1.205 127 L CA 0.475 55.248 54.840 -0.113 0.000 0.945 127 L CB -1.548 40.496 42.059 -0.025 0.000 1.929 127 L HN 0.727 nan 8.230 nan 0.000 0.934 128 H N -2.601 116.180 119.070 -0.481 0.000 2.501 128 H HA 0.222 4.779 4.556 0.001 0.000 0.281 128 H C 1.405 176.493 175.328 -0.399 0.000 0.988 128 H CA 0.997 56.641 56.048 -0.674 0.000 1.232 128 H CB 0.534 29.753 29.762 -0.905 0.000 1.455 128 H HN 0.180 nan 8.280 nan 0.000 0.501 129 S N 1.225 116.707 115.700 -0.363 0.000 2.506 129 S HA 0.152 4.623 4.470 0.002 0.000 0.245 129 S C -0.667 173.452 174.600 -0.801 0.000 1.088 129 S CA -0.305 57.586 58.200 -0.514 0.000 1.099 129 S CB -0.174 62.720 63.200 -0.511 0.000 0.805 129 S HN 0.262 nan 8.310 nan 0.000 0.461 130 D N 1.672 121.782 120.400 -0.484 0.000 2.210 130 D HA 0.313 4.954 4.640 0.002 0.000 0.249 130 D C -0.390 175.892 176.300 -0.030 0.000 1.078 130 D CA 0.039 53.846 54.000 -0.322 0.000 0.875 130 D CB 1.123 41.782 40.800 -0.234 0.000 1.175 130 D HN -0.038 nan 8.370 nan 0.000 0.440 131 S N 1.778 117.524 115.700 0.078 0.000 2.399 131 S HA 0.235 4.706 4.470 0.002 0.000 0.301 131 S C 0.694 175.328 174.600 0.058 0.000 1.093 131 S CA -0.484 57.778 58.200 0.103 0.000 1.077 131 S CB 0.116 63.439 63.200 0.205 0.000 0.980 131 S HN 0.344 nan 8.310 nan 0.000 0.494 132 L N 2.821 124.064 121.223 0.032 0.000 3.014 132 L HA 0.172 4.513 4.340 0.002 0.000 0.263 132 L C 2.196 179.137 176.870 0.119 0.000 1.207 132 L CA -0.154 54.717 54.840 0.052 0.000 1.017 132 L CB 0.002 41.999 42.059 -0.102 0.000 1.360 132 L HN 0.561 nan 8.230 nan 0.000 0.560 133 E N 0.963 121.189 120.200 0.044 0.000 2.160 133 E HA -0.193 4.158 4.350 0.002 0.000 0.195 133 E C 1.835 178.449 176.600 0.023 0.000 0.991 133 E CA 1.610 58.009 56.400 -0.001 0.000 0.810 133 E CB -0.336 29.295 29.700 -0.114 0.000 0.742 133 E HN 0.396 nan 8.360 nan 0.000 0.466 134 G N 1.655 110.479 108.800 0.040 0.000 2.462 134 G HA2 -0.180 3.781 3.960 0.002 0.000 0.220 134 G HA3 -0.180 3.781 3.960 0.002 0.000 0.220 134 G C 1.772 176.691 174.900 0.032 0.000 1.121 134 G CA 0.966 46.085 45.100 0.032 0.000 0.758 134 G HN 0.233 nan 8.290 nan 0.000 0.559 135 L N 0.537 121.790 121.223 0.050 0.000 2.023 135 L HA -0.042 4.299 4.340 0.002 0.000 0.205 135 L C 3.091 179.986 176.870 0.041 0.000 1.073 135 L CA 1.101 55.968 54.840 0.045 0.000 0.745 135 L CB -0.705 41.386 42.059 0.053 0.000 0.900 135 L HN 0.223 nan 8.230 nan 0.000 0.435 136 V N -2.425 117.530 119.914 0.070 0.000 2.515 136 V HA -0.094 4.027 4.120 0.002 0.000 0.250 136 V C 2.554 178.661 176.094 0.021 0.000 1.058 136 V CA 1.349 63.688 62.300 0.065 0.000 1.064 136 V CB -1.307 30.592 31.823 0.127 0.000 0.675 136 V HN 0.317 nan 8.190 nan 0.000 0.461 137 A N -0.101 122.719 122.820 0.001 0.000 2.070 137 A HA -0.181 4.140 4.320 0.002 0.000 0.220 137 A C 2.160 179.731 177.584 -0.021 0.000 1.159 137 A CA 1.741 53.762 52.037 -0.027 0.000 0.656 137 A CB -0.551 18.420 19.000 -0.049 0.000 0.800 137 A HN 0.705 nan 8.150 nan 0.000 0.453 138 Q N -1.309 118.485 119.800 -0.010 0.000 2.403 138 Q HA 0.025 4.366 4.340 0.002 0.000 0.203 138 Q C 0.333 176.324 176.000 -0.016 0.000 0.932 138 Q CA 0.117 55.913 55.803 -0.013 0.000 0.945 138 Q CB 0.229 28.963 28.738 -0.006 0.000 1.045 138 Q HN 0.599 nan 8.270 nan 0.000 0.511 139 Q N 1.721 121.514 119.800 -0.012 0.000 2.398 139 Q HA 0.248 4.589 4.340 0.002 0.000 0.251 139 Q C -2.590 173.394 176.000 -0.027 0.000 0.999 139 Q CA -2.515 53.277 55.803 -0.018 0.000 0.874 139 Q CB 1.095 29.831 28.738 -0.004 0.000 1.215 139 Q HN -0.144 nan 8.270 nan 0.000 0.470 140 P HA 0.192 nan 4.420 nan 0.000 0.265 140 P C 0.282 177.553 177.300 -0.049 0.000 1.193 140 P CA 1.012 64.079 63.100 -0.056 0.000 0.765 140 P CB 0.865 32.511 31.700 -0.090 0.000 0.823 141 G N 1.295 110.078 108.800 -0.028 0.000 2.184 141 G HA2 -0.151 3.810 3.960 0.002 0.000 0.206 141 G HA3 -0.151 3.810 3.960 0.002 0.000 0.206 141 G C -0.226 174.677 174.900 0.005 0.000 0.995 141 G CA -0.479 44.618 45.100 -0.006 0.000 0.651 141 G HN 0.437 nan 8.290 nan 0.000 0.511 142 L N -0.377 120.845 121.223 -0.002 0.000 2.303 142 L HA 0.787 5.128 4.340 0.002 0.000 0.266 142 L C -0.008 176.857 176.870 -0.008 0.000 1.011 142 L CA -1.116 53.725 54.840 0.001 0.000 0.818 142 L CB 2.088 44.150 42.059 0.006 0.000 1.326 142 L HN -0.034 nan 8.230 nan 0.000 0.435 143 K N 0.897 121.292 120.400 -0.010 0.000 2.482 143 K HA 0.590 4.911 4.320 0.002 0.000 0.251 143 K C -1.642 174.938 176.600 -0.034 0.000 0.936 143 K CA -0.616 55.659 56.287 -0.020 0.000 0.791 143 K CB 2.822 35.317 32.500 -0.009 0.000 1.213 143 K HN 0.198 nan 8.250 nan 0.000 0.428 144 V N 3.224 123.101 119.914 -0.062 0.000 2.378 144 V HA 0.347 4.468 4.120 0.002 0.000 0.288 144 V C -0.379 175.639 176.094 -0.127 0.000 1.016 144 V CA -0.935 61.304 62.300 -0.102 0.000 0.840 144 V CB 1.467 33.218 31.823 -0.121 0.000 0.994 144 V HN 0.446 nan 8.190 nan 0.000 0.431 145 V N 6.366 126.194 119.914 -0.143 0.000 2.513 145 V HA 0.567 4.688 4.120 0.002 0.000 0.299 145 V C -0.219 175.683 176.094 -0.320 0.000 1.035 145 V CA -0.432 61.762 62.300 -0.178 0.000 0.889 145 V CB 2.025 33.791 31.823 -0.094 0.000 0.988 145 V HN 0.737 nan 8.190 nan 0.000 0.440 146 I N 6.522 126.951 120.570 -0.235 0.000 2.542 146 I HA 0.333 4.504 4.170 0.002 0.000 0.278 146 I C -2.547 173.506 176.117 -0.107 0.000 1.069 146 I CA -1.532 59.661 61.300 -0.178 0.000 1.100 146 I CB 2.301 40.339 38.000 0.063 0.000 1.204 146 I HN 0.442 nan 8.210 nan 0.000 0.470 147 P HA 0.170 nan 4.420 nan 0.000 0.278 147 P C 0.266 177.556 177.300 -0.017 0.000 1.238 147 P CA -0.221 62.822 63.100 -0.095 0.000 0.794 147 P CB 1.700 33.325 31.700 -0.124 0.000 0.955 148 S N -0.441 115.288 115.700 0.048 0.000 2.666 148 S HA 0.194 4.665 4.470 0.002 0.000 0.239 148 S C 0.446 175.142 174.600 0.160 0.000 1.031 148 S CA -0.064 58.185 58.200 0.081 0.000 1.015 148 S CB -0.445 62.815 63.200 0.099 0.000 0.981 148 S HN 0.672 nan 8.310 nan 0.000 0.547 149 T N -1.738 112.895 114.554 0.132 0.000 2.923 149 T HA 0.578 4.929 4.350 0.002 0.000 0.311 149 T C -2.904 171.857 174.700 0.102 0.000 1.183 149 T CA -1.570 60.628 62.100 0.164 0.000 1.020 149 T CB 1.687 70.712 68.868 0.262 0.000 1.165 149 T HN -0.292 nan 8.240 nan 0.000 0.482 150 P HA -0.129 nan 4.420 nan 0.000 0.216 150 P C 1.057 178.453 177.300 0.161 0.000 1.153 150 P CA 0.892 64.034 63.100 0.069 0.000 0.858 150 P CB -0.135 31.584 31.700 0.031 0.000 0.789 151 Y N 0.779 121.154 120.300 0.124 0.000 2.181 151 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 151 Y C 1.806 177.847 175.900 0.235 0.000 1.146 151 Y CA 1.712 59.928 58.100 0.193 0.000 1.164 151 Y CB -0.799 37.739 38.460 0.130 0.000 0.982 151 Y HN -0.088 nan 8.280 nan 0.000 0.515 152 D N -0.072 120.408 120.400 0.134 0.000 2.123 152 D HA -0.115 4.526 4.640 0.002 0.000 0.200 152 D C 2.335 178.663 176.300 0.048 0.000 0.976 152 D CA 1.342 55.378 54.000 0.060 0.000 0.831 152 D CB -0.592 40.284 40.800 0.127 0.000 0.974 152 D HN 0.450 nan 8.370 nan 0.000 0.469 153 A N 1.370 124.247 122.820 0.094 0.000 1.892 153 A HA -0.255 4.066 4.320 0.002 0.000 0.218 153 A C 2.110 179.764 177.584 0.118 0.000 1.188 153 A CA 2.029 54.185 52.037 0.198 0.000 0.631 153 A CB -0.533 18.571 19.000 0.173 0.000 0.822 153 A HN 0.179 nan 8.150 nan 0.000 0.447 154 K N -0.881 119.497 120.400 -0.037 0.000 2.025 154 K HA -0.066 4.255 4.320 0.002 0.000 0.207 154 K C 2.105 178.454 176.600 -0.417 0.000 1.049 154 K CA 1.309 57.466 56.287 -0.217 0.000 0.933 154 K CB -0.567 31.799 32.500 -0.223 0.000 0.714 154 K HN 0.372 nan 8.250 nan 0.000 0.438 155 G N 1.700 110.229 108.800 -0.451 0.000 2.480 155 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 155 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 155 G C 1.523 176.313 174.900 -0.182 0.000 1.200 155 G CA 1.085 45.931 45.100 -0.423 0.000 0.782 155 G HN 0.226 nan 8.290 nan 0.000 0.554 156 L N -0.187 121.020 121.223 -0.027 0.000 1.990 156 L HA -0.102 4.239 4.340 0.002 0.000 0.213 156 L C 2.720 179.635 176.870 0.074 0.000 1.072 156 L CA 0.916 55.815 54.840 0.097 0.000 0.755 156 L CB -0.673 41.522 42.059 0.227 0.000 0.889 156 L HN 0.232 nan 8.230 nan 0.000 0.432 157 L N 0.043 121.255 121.223 -0.019 0.000 2.081 157 L HA -0.231 4.110 4.340 0.002 0.000 0.212 157 L C 2.262 178.936 176.870 -0.327 0.000 1.080 157 L CA 1.772 56.312 54.840 -0.500 0.000 0.754 157 L CB -0.430 41.138 42.059 -0.818 0.000 0.893 157 L HN 0.135 nan 8.230 nan 0.000 0.433 158 I N -1.003 119.413 120.570 -0.257 0.000 2.193 158 I HA -0.251 3.920 4.170 0.002 0.000 0.240 158 I C 2.469 178.500 176.117 -0.143 0.000 1.084 158 I CA 1.307 62.477 61.300 -0.216 0.000 1.365 158 I CB -0.533 37.316 38.000 -0.251 0.000 1.064 158 I HN 0.380 nan 8.210 nan 0.000 0.410 159 S N 1.404 117.039 115.700 -0.108 0.000 2.399 159 S HA -0.118 4.353 4.470 0.002 0.000 0.231 159 S C 2.169 176.742 174.600 -0.045 0.000 1.022 159 S CA 0.818 58.985 58.200 -0.055 0.000 0.983 159 S CB -0.622 62.563 63.200 -0.024 0.000 0.803 159 S HN 0.421 nan 8.310 nan 0.000 0.480 160 A N 2.689 125.476 122.820 -0.054 0.000 1.835 160 A HA 0.065 4.386 4.320 0.002 0.000 0.215 160 A C 2.224 179.763 177.584 -0.076 0.000 1.199 160 A CA 1.531 53.545 52.037 -0.039 0.000 0.615 160 A CB -0.995 17.988 19.000 -0.029 0.000 0.838 160 A HN 0.527 nan 8.150 nan 0.000 0.444 161 I N -0.882 119.611 120.570 -0.128 0.000 2.335 161 I HA -0.289 3.882 4.170 0.002 0.000 0.251 161 I C 2.707 178.776 176.117 -0.079 0.000 1.129 161 I CA 1.487 62.715 61.300 -0.120 0.000 1.402 161 I CB -0.378 37.529 38.000 -0.155 0.000 1.069 161 I HN 0.309 nan 8.210 nan 0.000 0.424 162 R N 0.273 120.733 120.500 -0.066 0.000 2.153 162 R HA -0.036 4.305 4.340 0.002 0.000 0.218 162 R C 0.941 177.229 176.300 -0.021 0.000 1.072 162 R CA 0.174 56.251 56.100 -0.039 0.000 0.990 162 R CB -0.235 30.044 30.300 -0.035 0.000 0.889 162 R HN 0.324 nan 8.270 nan 0.000 0.452 163 D N 0.738 121.125 120.400 -0.022 0.000 2.506 163 D HA -0.094 4.547 4.640 0.002 0.000 0.234 163 D C -0.169 176.127 176.300 -0.008 0.000 1.143 163 D CA 0.622 54.619 54.000 -0.006 0.000 0.871 163 D CB 0.618 41.415 40.800 -0.006 0.000 1.190 163 D HN 0.036 nan 8.370 nan 0.000 0.459 164 N N 1.867 120.578 118.700 0.018 0.000 2.336 164 N HA 0.051 4.792 4.740 0.002 0.000 0.189 164 N C -0.842 174.662 175.510 -0.009 0.000 1.113 164 N CA 0.081 53.142 53.050 0.018 0.000 0.858 164 N CB 0.493 39.068 38.487 0.146 0.000 0.970 164 N HN 0.335 nan 8.380 nan 0.000 0.471 165 D N -0.278 120.125 120.400 0.005 0.000 2.419 165 D HA 0.298 4.939 4.640 0.002 0.000 0.234 165 D C -2.607 173.691 176.300 -0.003 0.000 1.014 165 D CA -1.686 52.322 54.000 0.013 0.000 0.919 165 D CB 1.371 42.193 40.800 0.037 0.000 1.366 165 D HN -0.197 nan 8.370 nan 0.000 0.490 166 P HA -0.003 nan 4.420 nan 0.000 0.264 166 P C -0.718 176.583 177.300 0.002 0.000 1.179 166 P CA 0.175 63.276 63.100 0.001 0.000 0.763 166 P CB 0.585 32.294 31.700 0.015 0.000 0.806 167 V N 4.622 124.536 119.914 -0.001 0.000 2.808 167 V HA 0.336 4.457 4.120 0.002 0.000 0.308 167 V C -0.367 175.733 176.094 0.010 0.000 1.099 167 V CA -0.604 61.700 62.300 0.007 0.000 0.920 167 V CB 2.314 34.146 31.823 0.016 0.000 1.014 167 V HN 0.319 nan 8.190 nan 0.000 0.425 168 I N 3.981 124.549 120.570 -0.004 0.000 2.354 168 I HA 0.417 4.588 4.170 0.002 0.000 0.292 168 I C -0.700 175.393 176.117 -0.040 0.000 0.989 168 I CA -0.380 60.893 61.300 -0.044 0.000 1.188 168 I CB 1.165 39.111 38.000 -0.090 0.000 1.342 168 I HN 0.591 nan 8.210 nan 0.000 0.457 169 F N 7.466 127.299 119.950 -0.195 0.000 2.325 169 F HA 0.476 5.003 4.527 0.001 0.000 0.369 169 F C -0.556 175.114 175.800 -0.218 0.000 1.095 169 F CA -0.541 57.358 58.000 -0.169 0.000 1.082 169 F CB 0.729 39.654 39.000 -0.126 0.000 1.289 169 F HN 0.228 nan 8.300 nan 0.000 0.462 170 L N 6.540 127.501 121.223 -0.435 0.000 2.255 170 L HA 0.363 4.704 4.340 0.002 0.000 0.289 170 L C -0.414 176.388 176.870 -0.114 0.000 1.046 170 L CA -0.537 54.103 54.840 -0.333 0.000 0.816 170 L CB 0.976 42.656 42.059 -0.631 0.000 1.197 170 L HN 0.522 nan 8.230 nan 0.000 0.427 171 E N 3.020 123.196 120.200 -0.040 0.000 2.109 171 E HA 0.200 4.551 4.350 0.002 0.000 0.278 171 E C -0.488 175.851 176.600 -0.434 0.000 0.954 171 E CA -0.811 55.474 56.400 -0.191 0.000 0.779 171 E CB 1.487 31.113 29.700 -0.124 0.000 1.093 171 E HN 0.412 nan 8.360 nan 0.000 0.401 172 H N 4.770 123.468 119.070 -0.620 0.000 3.026 172 H HA 0.026 4.582 4.556 0.001 0.000 0.289 172 H C 1.104 175.911 175.328 -0.870 0.000 1.022 172 H CA 0.157 55.641 56.048 -0.940 0.000 1.477 172 H CB 0.609 29.942 29.762 -0.715 0.000 1.510 172 H HN 0.711 nan 8.280 nan 0.000 0.535 173 L N 4.123 124.883 121.223 -0.773 0.000 2.010 173 L HA -0.291 4.050 4.340 0.002 0.000 0.219 173 L C 2.592 179.368 176.870 -0.157 0.000 1.077 173 L CA 1.957 56.505 54.840 -0.487 0.000 0.773 173 L CB -0.334 41.555 42.059 -0.283 0.000 0.892 173 L HN 0.536 nan 8.230 nan 0.000 0.436 174 K N 0.294 120.756 120.400 0.102 0.000 2.519 174 K HA -0.107 4.214 4.320 0.002 0.000 0.196 174 K C 1.404 178.000 176.600 -0.006 0.000 1.041 174 K CA 0.741 57.084 56.287 0.093 0.000 0.954 174 K CB 0.093 32.671 32.500 0.130 0.000 0.774 174 K HN 0.369 nan 8.250 nan 0.000 0.480 175 L N 0.263 121.430 121.223 -0.092 0.000 2.857 175 L HA 0.094 4.435 4.340 0.002 0.000 0.249 175 L C 0.818 177.568 176.870 -0.201 0.000 1.172 175 L CA -0.372 54.369 54.840 -0.165 0.000 0.980 175 L CB 0.042 41.986 42.059 -0.190 0.000 1.299 175 L HN 0.075 nan 8.230 nan 0.000 0.535 176 Y N 1.808 122.011 120.300 -0.161 0.000 2.153 176 Y HA -0.083 4.468 4.550 0.002 0.000 0.289 176 Y C 1.500 177.306 175.900 -0.157 0.000 1.127 176 Y CA 0.939 58.938 58.100 -0.168 0.000 1.131 176 Y CB 0.178 38.522 38.460 -0.194 0.000 0.995 176 Y HN 0.213 nan 8.280 nan 0.000 0.505 177 R N -1.762 118.771 120.500 0.055 0.000 2.655 177 R HA 0.494 4.835 4.340 0.002 0.000 0.261 177 R C -0.212 176.085 176.300 -0.005 0.000 1.624 177 R CA 0.118 56.214 56.100 -0.007 0.000 1.655 177 R CB 0.404 30.723 30.300 0.031 0.000 1.356 177 R HN -0.154 nan 8.270 nan 0.000 0.684 178 S N 0.444 116.109 115.700 -0.058 0.000 2.641 178 S HA 0.303 4.774 4.470 0.002 0.000 0.239 178 S C -0.169 174.548 174.600 0.196 0.000 1.081 178 S CA 0.092 58.343 58.200 0.085 0.000 0.904 178 S CB 0.144 63.459 63.200 0.191 0.000 0.803 178 S HN 0.513 nan 8.310 nan 0.000 0.510 179 F N 0.545 120.474 119.950 -0.035 0.000 2.591 179 F HA 0.750 5.278 4.527 0.001 0.000 0.309 179 F C -0.796 175.005 175.800 0.003 0.000 1.098 179 F CA -1.506 56.477 58.000 -0.027 0.000 0.937 179 F CB 0.980 39.947 39.000 -0.056 0.000 1.250 179 F HN -0.363 nan 8.300 nan 0.000 0.447 180 R N 1.950 122.520 120.500 0.117 0.000 2.368 180 R HA 0.510 4.851 4.340 0.002 0.000 0.302 180 R C -0.958 175.406 176.300 0.107 0.000 1.002 180 R CA -0.641 55.491 56.100 0.053 0.000 0.929 180 R CB 1.614 31.942 30.300 0.047 0.000 1.073 180 R HN 0.880 nan 8.270 nan 0.000 0.464 181 Q N 1.781 121.630 119.800 0.082 0.000 2.359 181 Q HA 0.147 4.488 4.340 0.002 0.000 0.274 181 Q C -1.300 174.754 176.000 0.091 0.000 1.074 181 Q CA -0.921 54.948 55.803 0.110 0.000 0.810 181 Q CB 1.865 30.697 28.738 0.156 0.000 1.342 181 Q HN 0.426 nan 8.270 nan 0.000 0.427 182 E N 2.341 122.582 120.200 0.069 0.000 2.463 182 E HA 0.113 4.464 4.350 0.002 0.000 0.248 182 E C -1.632 175.028 176.600 0.100 0.000 1.106 182 E CA 0.356 56.788 56.400 0.054 0.000 0.946 182 E CB 0.173 29.878 29.700 0.008 0.000 0.971 182 E HN 0.317 nan 8.360 nan 0.000 0.478 183 V N 8.250 128.245 119.914 0.135 0.000 2.350 183 V HA 0.343 4.464 4.120 0.002 0.000 0.285 183 V C -2.065 174.147 176.094 0.198 0.000 1.014 183 V CA -2.090 60.347 62.300 0.228 0.000 0.831 183 V CB 1.521 33.471 31.823 0.211 0.000 1.000 183 V HN 0.721 nan 8.190 nan 0.000 0.433 184 P HA 0.126 nan 4.420 nan 0.000 0.267 184 P C -0.211 177.221 177.300 0.220 0.000 1.200 184 P CA 0.111 63.302 63.100 0.152 0.000 0.772 184 P CB 0.680 32.406 31.700 0.043 0.000 0.855 185 E N 0.759 121.049 120.200 0.151 0.000 2.250 185 E HA 0.563 4.914 4.350 0.002 0.000 0.269 185 E C 0.179 176.865 176.600 0.143 0.000 1.018 185 E CA -0.585 55.895 56.400 0.133 0.000 0.873 185 E CB 0.930 30.681 29.700 0.085 0.000 1.134 185 E HN 0.691 nan 8.360 nan 0.000 0.403 186 G N 1.632 110.501 108.800 0.115 0.000 2.730 186 G HA2 -0.219 3.742 3.960 0.002 0.000 0.686 186 G HA3 -0.219 3.742 3.960 0.002 0.000 0.686 186 G C -0.469 174.507 174.900 0.126 0.000 1.343 186 G CA -0.378 44.783 45.100 0.102 0.000 0.826 186 G HN 0.700 nan 8.290 nan 0.000 0.582 187 E N -0.480 119.766 120.200 0.077 0.000 2.467 187 E HA 0.464 4.815 4.350 0.002 0.000 0.264 187 E C -0.007 176.695 176.600 0.170 0.000 1.020 187 E CA 0.489 56.916 56.400 0.045 0.000 0.945 187 E CB 0.568 30.285 29.700 0.027 0.000 0.942 187 E HN 2.050 nan 8.360 nan 0.000 0.449 188 Y N -1.374 118.917 120.300 -0.015 0.000 2.469 188 Y HA 0.314 4.865 4.550 0.001 0.000 0.335 188 Y C -1.663 174.211 175.900 -0.044 0.000 1.313 188 Y CA -0.591 57.501 58.100 -0.014 0.000 1.324 188 Y CB 0.320 38.783 38.460 0.006 0.000 1.321 188 Y HN 0.773 nan 8.280 nan 0.000 0.477 189 T N 2.353 117.002 114.554 0.158 0.000 2.908 189 T HA 0.868 5.219 4.350 0.002 0.000 0.290 189 T C -0.903 173.870 174.700 0.122 0.000 1.034 189 T CA -0.782 61.343 62.100 0.042 0.000 1.010 189 T CB 2.090 70.964 68.868 0.010 0.000 1.068 189 T HN 0.778 nan 8.240 nan 0.000 0.481 190 I N 2.249 122.853 120.570 0.056 0.000 2.465 190 I HA 0.390 4.561 4.170 0.002 0.000 0.291 190 I C -2.445 173.701 176.117 0.048 0.000 1.014 190 I CA -2.860 58.484 61.300 0.074 0.000 1.093 190 I CB 2.471 40.508 38.000 0.061 0.000 1.267 190 I HN 0.443 nan 8.210 nan 0.000 0.431 191 P HA 0.160 nan 4.420 nan 0.000 0.267 191 P C -0.630 176.688 177.300 0.031 0.000 1.200 191 P CA 0.104 63.226 63.100 0.037 0.000 0.772 191 P CB 0.532 32.254 31.700 0.037 0.000 0.855 192 I N 1.324 121.907 120.570 0.022 0.000 2.440 192 I HA 0.336 4.507 4.170 0.002 0.000 0.294 192 I C 1.420 177.542 176.117 0.008 0.000 0.995 192 I CA 0.134 61.444 61.300 0.017 0.000 1.306 192 I CB 0.662 38.671 38.000 0.015 0.000 1.407 192 I HN 0.678 nan 8.210 nan 0.000 0.501 193 G N 3.907 112.706 108.800 -0.002 0.000 2.143 193 G HA2 -0.266 3.695 3.960 0.002 0.000 0.249 193 G HA3 -0.266 3.695 3.960 0.002 0.000 0.249 193 G C -0.060 174.839 174.900 -0.002 0.000 0.981 193 G CA 0.012 45.106 45.100 -0.009 0.000 0.665 193 G HN 0.583 nan 8.290 nan 0.000 0.528 194 K N 0.548 120.953 120.400 0.009 0.000 2.221 194 K HA 0.855 5.176 4.320 0.002 0.000 0.258 194 K C 0.164 176.778 176.600 0.023 0.000 0.944 194 K CA 0.158 56.456 56.287 0.018 0.000 0.823 194 K CB 1.488 34.007 32.500 0.030 0.000 1.113 194 K HN 0.836 nan 8.250 nan 0.000 0.431 195 A N 2.813 125.647 122.820 0.023 0.000 2.346 195 A HA 0.704 5.025 4.320 0.002 0.000 0.313 195 A C -1.330 176.278 177.584 0.040 0.000 1.140 195 A CA -0.541 51.514 52.037 0.030 0.000 0.826 195 A CB 0.748 19.759 19.000 0.019 0.000 1.332 195 A HN 0.904 nan 8.150 nan 0.000 0.457 196 D N -0.601 119.828 120.400 0.048 0.000 2.581 196 D HA 0.451 5.092 4.640 0.002 0.000 0.232 196 D C -1.478 174.847 176.300 0.041 0.000 1.143 196 D CA -0.417 53.612 54.000 0.049 0.000 0.881 196 D CB 1.204 42.045 40.800 0.069 0.000 1.500 196 D HN 0.145 nan 8.370 nan 0.000 0.458 197 I N 2.066 122.655 120.570 0.032 0.000 2.322 197 I HA 0.115 4.286 4.170 0.002 0.000 0.292 197 I C 1.555 177.685 176.117 0.022 0.000 1.060 197 I CA -0.305 61.009 61.300 0.023 0.000 1.309 197 I CB 1.028 39.036 38.000 0.014 0.000 1.415 197 I HN 0.309 nan 8.210 nan 0.000 0.492 198 K N 4.247 124.661 120.400 0.023 0.000 2.031 198 K HA 0.095 4.416 4.320 0.002 0.000 0.205 198 K C 0.735 177.336 176.600 0.003 0.000 1.049 198 K CA 1.257 57.556 56.287 0.019 0.000 0.939 198 K CB 0.086 32.598 32.500 0.020 0.000 0.717 198 K HN 0.485 nan 8.250 nan 0.000 0.438 199 R N 0.483 120.982 120.500 -0.002 0.000 2.628 199 R HA 0.162 4.503 4.340 0.002 0.000 0.288 199 R C -1.282 175.014 176.300 -0.006 0.000 0.980 199 R CA -0.517 55.577 56.100 -0.010 0.000 0.891 199 R CB 1.316 31.605 30.300 -0.019 0.000 1.188 199 R HN -0.093 nan 8.270 nan 0.000 0.450 200 E N 2.048 122.244 120.200 -0.007 0.000 2.227 200 E HA 0.418 4.769 4.350 0.002 0.000 0.282 200 E C -0.953 175.643 176.600 -0.006 0.000 1.015 200 E CA -0.064 56.333 56.400 -0.005 0.000 0.823 200 E CB 1.751 31.448 29.700 -0.004 0.000 1.081 200 E HN 0.842 nan 8.360 nan 0.000 0.396 201 G N 2.517 111.315 108.800 -0.005 0.000 2.766 201 G HA2 0.352 4.313 3.960 0.002 0.000 0.288 201 G HA3 0.352 4.313 3.960 0.002 0.000 0.288 201 G C -0.017 174.881 174.900 -0.003 0.000 1.408 201 G CA -0.357 44.740 45.100 -0.005 0.000 0.852 201 G HN 0.472 nan 8.290 nan 0.000 0.487 202 K N -1.491 118.907 120.400 -0.003 0.000 2.544 202 K HA 0.138 4.459 4.320 0.002 0.000 0.213 202 K C 0.523 177.123 176.600 -0.001 0.000 1.392 202 K CA 0.012 56.298 56.287 -0.002 0.000 0.980 202 K CB 0.635 33.134 32.500 -0.001 0.000 1.177 202 K HN 0.350 nan 8.250 nan 0.000 0.570 203 D N 0.515 120.915 120.400 -0.000 0.000 2.301 203 D HA 0.130 4.771 4.640 0.002 0.000 0.206 203 D C 0.329 176.629 176.300 0.000 0.000 0.979 203 D CA 0.596 54.597 54.000 0.002 0.000 0.874 203 D CB 1.224 42.026 40.800 0.004 0.000 0.968 203 D HN 0.202 nan 8.370 nan 0.000 0.510 204 I N -0.275 120.294 120.570 -0.002 0.000 2.918 204 I HA 0.130 4.301 4.170 0.002 0.000 0.301 204 I C -1.353 174.761 176.117 -0.005 0.000 1.312 204 I CA -0.330 60.968 61.300 -0.005 0.000 1.007 204 I CB 2.549 40.547 38.000 -0.004 0.000 1.281 204 I HN -0.337 nan 8.210 nan 0.000 0.440 205 T N 6.842 121.392 114.554 -0.007 0.000 2.779 205 T HA 0.583 4.934 4.350 0.002 0.000 0.280 205 T C -0.402 174.297 174.700 -0.002 0.000 0.987 205 T CA -0.248 61.850 62.100 -0.004 0.000 0.966 205 T CB 0.979 69.844 68.868 -0.005 0.000 0.933 205 T HN 0.252 nan 8.240 nan 0.000 0.442 206 I N 4.486 125.058 120.570 0.003 0.000 2.405 206 I HA 0.348 4.519 4.170 0.002 0.000 0.280 206 I C -0.756 175.373 176.117 0.020 0.000 1.027 206 I CA -0.815 60.489 61.300 0.007 0.000 1.161 206 I CB 1.001 39.003 38.000 0.003 0.000 1.300 206 I HN 0.463 nan 8.210 nan 0.000 0.463 207 I N 5.916 126.504 120.570 0.030 0.000 2.396 207 I HA 0.709 4.880 4.170 0.002 0.000 0.292 207 I C 0.445 176.617 176.117 0.091 0.000 0.999 207 I CA 0.275 61.606 61.300 0.052 0.000 1.310 207 I CB 1.409 39.436 38.000 0.045 0.000 1.404 207 I HN 0.641 nan 8.210 nan 0.000 0.496 208 A N 4.613 127.513 122.820 0.133 0.000 2.564 208 A HA 0.890 5.211 4.320 0.002 0.000 0.291 208 A C -1.881 175.889 177.584 0.308 0.000 1.102 208 A CA -0.611 51.542 52.037 0.194 0.000 0.660 208 A CB 1.375 20.415 19.000 0.066 0.000 1.283 208 A HN 0.763 nan 8.150 nan 0.000 0.430 209 Y N -2.694 117.627 120.300 0.034 0.000 2.624 209 Y HA 0.728 5.279 4.550 0.002 0.000 0.334 209 Y C 0.518 176.460 175.900 0.070 0.000 1.155 209 Y CA -0.707 57.418 58.100 0.042 0.000 1.046 209 Y CB 0.214 38.694 38.460 0.033 0.000 1.316 209 Y HN 2.596 nan 8.280 nan 0.000 0.457 210 G N 1.005 109.865 108.800 0.099 0.000 2.528 210 G HA2 -0.017 3.944 3.960 0.002 0.000 0.262 210 G HA3 -0.017 3.944 3.960 0.002 0.000 0.262 210 G C 0.967 175.783 174.900 -0.140 0.000 1.200 210 G CA 0.951 46.058 45.100 0.013 0.000 0.951 210 G HN 1.937 nan 8.290 nan 0.000 0.566 211 A N -1.155 121.449 122.820 -0.359 0.000 2.178 211 A HA 0.191 4.512 4.320 0.002 0.000 0.218 211 A C 2.397 179.903 177.584 -0.129 0.000 1.157 211 A CA 2.518 54.325 52.037 -0.384 0.000 0.689 211 A CB -0.354 18.244 19.000 -0.670 0.000 0.787 211 A HN 0.616 nan 8.150 nan 0.000 0.465 212 M N -0.846 118.679 119.600 -0.123 0.000 2.419 212 M HA -0.007 4.474 4.480 0.002 0.000 0.264 212 M C 1.980 178.260 176.300 -0.033 0.000 1.082 212 M CA 0.788 56.042 55.300 -0.077 0.000 1.119 212 M CB -0.975 31.543 32.600 -0.136 0.000 1.398 212 M HN 0.236 nan 8.290 nan 0.000 0.453 213 V N -0.224 119.683 119.914 -0.012 0.000 2.343 213 V HA -0.288 3.833 4.120 0.002 0.000 0.247 213 V C 2.421 178.515 176.094 0.000 0.000 1.051 213 V CA 2.226 64.536 62.300 0.016 0.000 1.036 213 V CB -1.028 30.825 31.823 0.050 0.000 0.654 213 V HN 0.471 nan 8.190 nan 0.000 0.451 214 H N 0.565 119.581 119.070 -0.090 0.000 2.326 214 H HA -0.112 4.446 4.556 0.002 0.000 0.301 214 H C 2.246 177.517 175.328 -0.096 0.000 1.081 214 H CA 1.855 57.818 56.048 -0.141 0.000 1.334 214 H CB -0.003 29.633 29.762 -0.209 0.000 1.385 214 H HN 0.313 nan 8.280 nan 0.000 0.504 215 E N 0.126 120.256 120.200 -0.118 0.000 2.209 215 E HA -0.127 4.224 4.350 0.002 0.000 0.196 215 E C 2.351 178.912 176.600 -0.066 0.000 0.993 215 E CA 1.053 57.407 56.400 -0.076 0.000 0.819 215 E CB -0.161 29.576 29.700 0.061 0.000 0.745 215 E HN 0.461 nan 8.360 nan 0.000 0.477 216 S N 0.745 116.401 115.700 -0.073 0.000 2.348 216 S HA 0.015 4.486 4.470 0.002 0.000 0.219 216 S C 2.103 176.654 174.600 -0.082 0.000 1.033 216 S CA 0.386 58.557 58.200 -0.047 0.000 0.974 216 S CB -0.138 63.047 63.200 -0.025 0.000 0.868 216 S HN 0.178 nan 8.310 nan 0.000 0.459 217 L N 1.462 122.608 121.223 -0.127 0.000 2.261 217 L HA -0.119 4.222 4.340 0.002 0.000 0.216 217 L C 2.412 179.168 176.870 -0.190 0.000 1.114 217 L CA 1.113 55.870 54.840 -0.138 0.000 0.777 217 L CB -0.355 41.618 42.059 -0.142 0.000 0.910 217 L HN 0.280 nan 8.230 nan 0.000 0.440 218 K N 0.308 120.540 120.400 -0.279 0.000 2.098 218 K HA -0.061 4.260 4.320 0.002 0.000 0.203 218 K C 2.203 178.709 176.600 -0.156 0.000 1.051 218 K CA 0.965 57.057 56.287 -0.325 0.000 0.957 218 K CB 0.012 32.183 32.500 -0.547 0.000 0.738 218 K HN 0.206 nan 8.250 nan 0.000 0.447 219 A N 1.147 123.951 122.820 -0.026 0.000 1.930 219 A HA -0.028 4.293 4.320 0.002 0.000 0.217 219 A C 2.305 179.894 177.584 0.009 0.000 1.175 219 A CA 1.599 53.678 52.037 0.070 0.000 0.627 219 A CB -0.721 18.330 19.000 0.084 0.000 0.815 219 A HN 0.448 nan 8.150 nan 0.000 0.443 220 A N 0.015 122.820 122.820 -0.026 0.000 1.940 220 A HA 0.110 4.431 4.320 0.002 0.000 0.219 220 A C 2.480 180.044 177.584 -0.034 0.000 1.176 220 A CA 2.173 54.194 52.037 -0.028 0.000 0.631 220 A CB -0.952 18.026 19.000 -0.037 0.000 0.814 220 A HN 1.012 nan 8.150 nan 0.000 0.446 221 A N -0.435 122.351 122.820 -0.057 0.000 1.873 221 A HA -0.122 4.199 4.320 0.002 0.000 0.215 221 A C 1.899 179.460 177.584 -0.039 0.000 1.186 221 A CA 1.608 53.611 52.037 -0.058 0.000 0.616 221 A CB -0.421 18.524 19.000 -0.091 0.000 0.823 221 A HN 0.432 nan 8.150 nan 0.000 0.442 222 E N 0.090 120.273 120.200 -0.030 0.000 2.204 222 E HA -0.091 4.260 4.350 0.002 0.000 0.194 222 E C 1.968 178.572 176.600 0.007 0.000 0.989 222 E CA 0.609 57.008 56.400 -0.001 0.000 0.824 222 E CB -0.366 29.358 29.700 0.039 0.000 0.756 222 E HN 0.683 nan 8.360 nan 0.000 0.477 223 L N 0.507 121.733 121.223 0.005 0.000 2.072 223 L HA -0.164 4.177 4.340 0.002 0.000 0.205 223 L C 2.558 179.427 176.870 -0.001 0.000 1.079 223 L CA 1.025 55.868 54.840 0.005 0.000 0.752 223 L CB -0.290 41.771 42.059 0.003 0.000 0.906 223 L HN 0.055 nan 8.230 nan 0.000 0.436 224 E N 1.238 121.433 120.200 -0.008 0.000 2.070 224 E HA -0.253 4.098 4.350 0.002 0.000 0.197 224 E C 1.838 178.433 176.600 -0.007 0.000 1.004 224 E CA 1.592 57.986 56.400 -0.010 0.000 0.805 224 E CB -0.073 29.617 29.700 -0.016 0.000 0.744 224 E HN 0.233 nan 8.360 nan 0.000 0.451 225 K N -0.008 120.388 120.400 -0.008 0.000 2.585 225 K HA -0.083 4.238 4.320 0.002 0.000 0.194 225 K C 0.547 177.146 176.600 -0.001 0.000 1.037 225 K CA 0.911 57.195 56.287 -0.005 0.000 0.964 225 K CB 0.021 32.517 32.500 -0.006 0.000 0.787 225 K HN 0.288 nan 8.250 nan 0.000 0.488 226 E N -0.683 119.517 120.200 0.001 0.000 2.714 226 E HA 0.098 4.449 4.350 0.002 0.000 0.219 226 E C 0.153 176.755 176.600 0.003 0.000 0.979 226 E CA -0.062 56.340 56.400 0.003 0.000 1.092 226 E CB 1.348 31.052 29.700 0.007 0.000 1.049 226 E HN 0.305 nan 8.360 nan 0.000 0.487 227 G N 2.384 111.184 108.800 0.001 0.000 2.225 227 G HA2 -0.206 3.755 3.960 0.002 0.000 0.264 227 G HA3 -0.206 3.755 3.960 0.002 0.000 0.264 227 G C -0.079 174.822 174.900 0.002 0.000 1.060 227 G CA -0.033 45.067 45.100 0.001 0.000 0.833 227 G HN 0.199 nan 8.290 nan 0.000 0.498 228 I N 0.439 121.009 120.570 0.001 0.000 2.468 228 I HA 0.437 4.608 4.170 0.002 0.000 0.285 228 I C 0.261 176.377 176.117 -0.002 0.000 1.039 228 I CA -0.923 60.378 61.300 0.002 0.000 1.074 228 I CB 1.464 39.467 38.000 0.004 0.000 1.228 228 I HN 0.151 nan 8.210 nan 0.000 0.436 229 S N 5.367 121.065 115.700 -0.002 0.000 2.399 229 S HA 0.659 5.130 4.470 0.002 0.000 0.301 229 S C 0.068 174.665 174.600 -0.005 0.000 1.093 229 S CA -0.416 57.782 58.200 -0.005 0.000 1.077 229 S CB 0.247 63.445 63.200 -0.004 0.000 0.980 229 S HN 0.705 nan 8.310 nan 0.000 0.494 230 A N 4.658 127.474 122.820 -0.007 0.000 2.280 230 A HA 0.443 4.764 4.320 0.002 0.000 0.320 230 A C -0.007 177.573 177.584 -0.008 0.000 1.366 230 A CA -0.700 51.333 52.037 -0.007 0.000 0.938 230 A CB 0.219 19.215 19.000 -0.008 0.000 1.157 230 A HN 0.881 nan 8.150 nan 0.000 0.536 231 E N 3.040 123.237 120.200 -0.005 0.000 2.070 231 E HA 0.366 4.716 4.350 0.002 0.000 0.282 231 E C -0.959 175.641 176.600 -0.000 0.000 1.104 231 E CA -0.230 56.168 56.400 -0.003 0.000 0.876 231 E CB 0.494 30.193 29.700 -0.001 0.000 1.055 231 E HN 0.364 nan 8.360 nan 0.000 0.401 232 V N 5.760 125.674 119.914 -0.000 0.000 2.406 232 V HA 0.194 4.315 4.120 0.002 0.000 0.272 232 V C -0.126 175.977 176.094 0.015 0.000 1.043 232 V CA -0.710 61.593 62.300 0.004 0.000 0.915 232 V CB 1.340 33.160 31.823 -0.004 0.000 0.988 232 V HN 0.497 nan 8.190 nan 0.000 0.466 233 V N 4.096 124.024 119.914 0.023 0.000 2.398 233 V HA 0.377 4.498 4.120 0.002 0.000 0.286 233 V C -0.161 175.964 176.094 0.050 0.000 1.026 233 V CA -0.599 61.720 62.300 0.032 0.000 0.868 233 V CB 1.806 33.645 31.823 0.026 0.000 0.982 233 V HN 0.861 nan 8.190 nan 0.000 0.443 234 D N 3.874 124.307 120.400 0.056 0.000 2.317 234 D HA 0.330 4.971 4.640 0.002 0.000 0.234 234 D C 0.882 177.222 176.300 0.067 0.000 1.112 234 D CA -0.225 53.822 54.000 0.079 0.000 0.840 234 D CB 1.751 42.599 40.800 0.081 0.000 1.078 234 D HN 0.394 nan 8.370 nan 0.000 0.486 235 L N 3.879 125.146 121.223 0.074 0.000 2.056 235 L HA -0.093 4.248 4.340 0.002 0.000 0.207 235 L C 1.867 178.741 176.870 0.006 0.000 1.078 235 L CA 0.519 55.369 54.840 0.016 0.000 0.749 235 L CB -0.238 41.791 42.059 -0.049 0.000 0.901 235 L HN 0.553 nan 8.230 nan 0.000 0.433 236 R N -1.873 118.646 120.500 0.031 0.000 4.021 236 R HA -0.184 4.157 4.340 0.002 0.000 0.448 236 R C -0.174 176.103 176.300 -0.039 0.000 0.916 236 R CA 1.499 57.607 56.100 0.012 0.000 1.618 236 R CB -1.996 28.322 30.300 0.030 0.000 2.271 236 R HN 0.346 nan 8.270 nan 0.000 0.507 237 T N 0.146 114.662 114.554 -0.064 0.000 3.187 237 T HA 0.294 4.645 4.350 0.002 0.000 0.328 237 T C 0.701 175.316 174.700 -0.140 0.000 0.951 237 T CA 0.052 62.098 62.100 -0.090 0.000 1.049 237 T CB 2.007 70.843 68.868 -0.053 0.000 1.015 237 T HN 0.139 nan 8.240 nan 0.000 0.461 238 V N 0.567 120.351 119.914 -0.216 0.000 3.573 238 V HA 0.358 4.479 4.120 0.002 0.000 0.270 238 V C 0.324 176.305 176.094 -0.189 0.000 1.221 238 V CA 0.590 62.711 62.300 -0.299 0.000 1.163 238 V CB -0.514 31.014 31.823 -0.492 0.000 0.847 238 V HN 0.709 nan 8.190 nan 0.000 0.468 239 Q N 1.068 120.790 119.800 -0.131 0.000 2.638 239 Q HA 0.375 4.716 4.340 0.002 0.000 0.227 239 Q C -3.225 172.737 176.000 -0.062 0.000 0.842 239 Q CA -0.876 54.874 55.803 -0.088 0.000 1.095 239 Q CB 2.125 30.813 28.738 -0.083 0.000 1.595 239 Q HN 0.291 nan 8.270 nan 0.000 0.511 240 P HA 0.209 nan 4.420 nan 0.000 0.274 240 P C -0.549 176.721 177.300 -0.051 0.000 1.256 240 P CA -0.310 62.765 63.100 -0.043 0.000 0.795 240 P CB 1.061 32.745 31.700 -0.026 0.000 1.038 241 L N 0.677 121.871 121.223 -0.047 0.000 2.379 241 L HA 0.292 4.633 4.340 0.002 0.000 0.269 241 L C 1.033 177.886 176.870 -0.029 0.000 1.084 241 L CA -0.428 54.383 54.840 -0.048 0.000 0.802 241 L CB 0.503 42.532 42.059 -0.049 0.000 1.175 241 L HN 0.332 nan 8.230 nan 0.000 0.448 242 D N 2.018 122.404 120.400 -0.024 0.000 2.631 242 D HA 0.121 4.762 4.640 0.002 0.000 0.227 242 D C 0.983 177.277 176.300 -0.010 0.000 1.146 242 D CA -0.283 53.710 54.000 -0.011 0.000 1.009 242 D CB 0.536 41.333 40.800 -0.004 0.000 1.057 242 D HN 0.300 nan 8.370 nan 0.000 0.509 243 I N 1.955 122.518 120.570 -0.011 0.000 2.087 243 I HA -0.309 3.862 4.170 0.002 0.000 0.240 243 I C 2.243 178.357 176.117 -0.006 0.000 1.054 243 I CA 1.452 62.746 61.300 -0.010 0.000 1.311 243 I CB -0.269 37.725 38.000 -0.010 0.000 1.024 243 I HN 0.377 nan 8.210 nan 0.000 0.402 244 E N -0.510 119.688 120.200 -0.003 0.000 2.114 244 E HA -0.270 4.081 4.350 0.002 0.000 0.199 244 E C 2.082 178.683 176.600 0.001 0.000 1.008 244 E CA 2.093 58.493 56.400 -0.000 0.000 0.810 244 E CB -0.344 29.357 29.700 0.002 0.000 0.739 244 E HN 0.511 nan 8.360 nan 0.000 0.456 245 T N 0.790 115.346 114.554 0.003 0.000 2.995 245 T HA -0.059 4.292 4.350 0.002 0.000 0.269 245 T C 1.693 176.394 174.700 0.003 0.000 1.091 245 T CA 0.515 62.618 62.100 0.005 0.000 1.128 245 T CB 0.076 68.950 68.868 0.009 0.000 0.891 245 T HN 0.063 nan 8.240 nan 0.000 0.492 246 I N 0.592 121.162 120.570 -0.001 0.000 2.296 246 I HA 0.056 4.227 4.170 0.002 0.000 0.242 246 I C 2.134 178.249 176.117 -0.004 0.000 1.087 246 I CA 0.640 61.939 61.300 -0.002 0.000 1.393 246 I CB -1.226 36.770 38.000 -0.007 0.000 1.093 246 I HN 0.166 nan 8.210 nan 0.000 0.421 247 I N 1.724 122.291 120.570 -0.005 0.000 2.142 247 I HA -0.172 3.999 4.170 0.002 0.000 0.240 247 I C 2.761 178.876 176.117 -0.004 0.000 1.078 247 I CA 1.766 63.062 61.300 -0.006 0.000 1.343 247 I CB -1.366 36.630 38.000 -0.006 0.000 1.046 247 I HN 0.206 nan 8.210 nan 0.000 0.405 248 G N -0.997 107.802 108.800 -0.002 0.000 2.513 248 G HA2 -0.372 3.589 3.960 0.002 0.000 0.219 248 G HA3 -0.372 3.589 3.960 0.002 0.000 0.219 248 G C 1.870 176.770 174.900 -0.001 0.000 1.160 248 G CA 1.377 46.476 45.100 -0.001 0.000 0.767 248 G HN 0.439 nan 8.290 nan 0.000 0.571 249 S N -0.738 114.962 115.700 -0.001 0.000 2.419 249 S HA -0.046 4.425 4.470 0.002 0.000 0.233 249 S C 2.405 177.003 174.600 -0.004 0.000 1.016 249 S CA 1.425 59.625 58.200 -0.001 0.000 0.974 249 S CB -0.128 63.073 63.200 0.001 0.000 0.786 249 S HN 0.149 nan 8.310 nan 0.000 0.492 250 V N 1.386 121.296 119.914 -0.006 0.000 2.446 250 V HA 0.015 4.136 4.120 0.002 0.000 0.244 250 V C 2.231 178.319 176.094 -0.009 0.000 1.039 250 V CA 1.500 63.794 62.300 -0.010 0.000 1.045 250 V CB -0.584 31.230 31.823 -0.013 0.000 0.681 250 V HN 0.490 nan 8.190 nan 0.000 0.459 251 E N 0.198 120.394 120.200 -0.007 0.000 2.333 251 E HA -0.230 4.121 4.350 0.002 0.000 0.198 251 E C 2.068 178.666 176.600 -0.004 0.000 1.007 251 E CA 0.918 57.315 56.400 -0.006 0.000 0.845 251 E CB -0.012 29.685 29.700 -0.004 0.000 0.766 251 E HN 0.515 nan 8.360 nan 0.000 0.507 252 K N 0.630 121.028 120.400 -0.003 0.000 2.352 252 K HA -0.020 4.301 4.320 0.002 0.000 0.194 252 K C 1.817 178.416 176.600 -0.002 0.000 1.038 252 K CA 1.266 57.551 56.287 -0.002 0.000 1.023 252 K CB 0.437 32.936 32.500 -0.001 0.000 0.840 252 K HN 0.112 nan 8.250 nan 0.000 0.519 253 T N -4.550 110.001 114.554 -0.004 0.000 2.999 253 T HA 0.229 4.580 4.350 0.002 0.000 0.247 253 T C 1.474 176.170 174.700 -0.005 0.000 1.012 253 T CA 0.626 62.723 62.100 -0.004 0.000 1.048 253 T CB 0.456 69.321 68.868 -0.005 0.000 1.020 253 T HN 0.240 nan 8.240 nan 0.000 0.478 254 G N 1.967 110.761 108.800 -0.009 0.000 2.184 254 G HA2 -0.248 3.713 3.960 0.002 0.000 0.264 254 G HA3 -0.248 3.713 3.960 0.002 0.000 0.264 254 G C 0.129 175.016 174.900 -0.022 0.000 0.975 254 G CA 0.227 45.320 45.100 -0.013 0.000 0.642 254 G HN 0.789 nan 8.290 nan 0.000 0.536 255 R N -0.371 120.116 120.500 -0.022 0.000 2.651 255 R HA 0.779 5.120 4.340 0.002 0.000 0.278 255 R C -0.386 175.896 176.300 -0.030 0.000 1.010 255 R CA -0.027 56.053 56.100 -0.033 0.000 0.896 255 R CB 2.206 32.493 30.300 -0.023 0.000 1.211 255 R HN 0.948 nan 8.270 nan 0.000 0.456 256 A N 2.528 125.324 122.820 -0.040 0.000 2.606 256 A HA 0.819 5.140 4.320 0.002 0.000 0.293 256 A C -1.356 176.208 177.584 -0.033 0.000 1.082 256 A CA -0.824 51.195 52.037 -0.029 0.000 0.685 256 A CB 1.527 20.512 19.000 -0.024 0.000 1.284 256 A HN 0.779 nan 8.150 nan 0.000 0.408 257 I N -1.717 118.841 120.570 -0.019 0.000 2.827 257 I HA 0.807 4.978 4.170 0.002 0.000 0.298 257 I C -1.530 174.586 176.117 -0.001 0.000 1.235 257 I CA -1.124 60.166 61.300 -0.017 0.000 1.021 257 I CB 2.186 40.175 38.000 -0.017 0.000 1.259 257 I HN 0.327 nan 8.210 nan 0.000 0.427 258 V N 5.322 125.239 119.914 0.006 0.000 2.417 258 V HA 0.546 4.667 4.120 0.002 0.000 0.291 258 V C -0.027 176.088 176.094 0.035 0.000 1.024 258 V CA -0.655 61.664 62.300 0.032 0.000 0.861 258 V CB 1.587 33.433 31.823 0.039 0.000 0.985 258 V HN 0.571 nan 8.190 nan 0.000 0.436 259 V N 5.758 125.702 119.914 0.050 0.000 2.459 259 V HA 0.660 4.781 4.120 0.002 0.000 0.295 259 V C -0.263 175.840 176.094 0.015 0.000 1.029 259 V CA -0.453 61.859 62.300 0.019 0.000 0.874 259 V CB 1.517 33.336 31.823 -0.006 0.000 0.985 259 V HN 1.082 nan 8.190 nan 0.000 0.438 260 Q N 1.937 121.721 119.800 -0.025 0.000 2.418 260 Q HA 0.524 4.865 4.340 0.002 0.000 0.282 260 Q C 0.199 176.149 176.000 -0.083 0.000 1.044 260 Q CA -0.768 54.973 55.803 -0.103 0.000 0.813 260 Q CB 2.455 31.252 28.738 0.097 0.000 1.428 260 Q HN 0.568 nan 8.270 nan 0.000 0.402 261 E N 1.098 121.245 120.200 -0.088 0.000 2.170 261 E HA 0.084 4.435 4.350 0.002 0.000 0.191 261 E C 0.299 176.968 176.600 0.114 0.000 0.981 261 E CA 0.718 57.142 56.400 0.039 0.000 0.830 261 E CB 0.167 29.945 29.700 0.129 0.000 0.775 261 E HN 0.679 nan 8.360 nan 0.000 0.470 262 A N 1.053 123.956 122.820 0.138 0.000 2.409 262 A HA 0.031 4.352 4.320 0.002 0.000 0.246 262 A C 0.037 177.686 177.584 0.109 0.000 1.099 262 A CA -0.211 51.941 52.037 0.193 0.000 0.789 262 A CB 0.190 19.299 19.000 0.182 0.000 1.053 262 A HN 0.227 nan 8.150 nan 0.000 0.503 263 Q N -0.755 119.142 119.800 0.161 0.000 2.524 263 Q HA 0.191 4.532 4.340 0.002 0.000 0.246 263 Q C 1.475 177.492 176.000 0.029 0.000 1.063 263 Q CA 0.544 56.389 55.803 0.071 0.000 0.945 263 Q CB 0.283 29.121 28.738 0.165 0.000 1.292 263 Q HN 0.720 nan 8.270 nan 0.000 0.518 264 R N 0.908 121.399 120.500 -0.015 0.000 2.120 264 R HA -0.213 4.128 4.340 0.002 0.000 0.234 264 R C 1.554 177.866 176.300 0.019 0.000 1.123 264 R CA 1.913 58.007 56.100 -0.009 0.000 0.975 264 R CB 0.084 30.366 30.300 -0.030 0.000 0.866 264 R HN 0.792 nan 8.270 nan 0.000 0.446 265 Q N -0.926 118.894 119.800 0.034 0.000 2.444 265 Q HA 0.191 4.532 4.340 0.002 0.000 0.206 265 Q C 0.120 176.149 176.000 0.049 0.000 0.948 265 Q CA 0.360 56.185 55.803 0.038 0.000 0.946 265 Q CB 0.575 29.337 28.738 0.040 0.000 1.027 265 Q HN 0.271 nan 8.270 nan 0.000 0.513 266 A N 0.063 122.922 122.820 0.065 0.000 3.042 266 A HA 0.830 5.151 4.320 0.002 0.000 0.229 266 A C 0.582 178.216 177.584 0.084 0.000 1.185 266 A CA -0.070 52.013 52.037 0.076 0.000 0.844 266 A CB 0.255 19.316 19.000 0.101 0.000 1.403 266 A HN 0.531 nan 8.150 nan 0.000 0.555 267 G N -1.254 107.606 108.800 0.100 0.000 2.562 267 G HA2 0.029 3.990 3.960 0.002 0.000 0.250 267 G HA3 0.029 3.990 3.960 0.002 0.000 0.250 267 G C 0.210 175.151 174.900 0.070 0.000 1.269 267 G CA 1.228 46.408 45.100 0.133 0.000 0.919 267 G HN 2.202 nan 8.290 nan 0.000 0.574 268 I N -3.242 117.364 120.570 0.060 0.000 4.310 268 I HA 0.741 4.912 4.170 0.002 0.000 0.328 268 I C 2.111 178.229 176.117 0.001 0.000 1.406 268 I CA 1.148 62.437 61.300 -0.019 0.000 1.174 268 I CB 0.091 38.014 38.000 -0.128 0.000 1.279 268 I HN 1.179 nan 8.210 nan 0.000 0.471 269 A N 1.816 124.671 122.820 0.059 0.000 1.892 269 A HA -0.063 4.258 4.320 0.002 0.000 0.218 269 A C 2.575 180.170 177.584 0.019 0.000 1.188 269 A CA 2.462 54.532 52.037 0.054 0.000 0.631 269 A CB -1.041 18.000 19.000 0.068 0.000 0.822 269 A HN 0.625 nan 8.150 nan 0.000 0.447 270 A N 0.006 122.834 122.820 0.014 0.000 1.908 270 A HA -0.270 4.051 4.320 0.002 0.000 0.218 270 A C 1.912 179.492 177.584 -0.006 0.000 1.181 270 A CA 2.028 54.066 52.037 0.002 0.000 0.627 270 A CB -0.945 18.058 19.000 0.004 0.000 0.818 270 A HN 0.715 nan 8.150 nan 0.000 0.445 271 N N -0.382 118.311 118.700 -0.012 0.000 2.104 271 N HA -0.128 4.613 4.740 0.002 0.000 0.190 271 N C 1.584 177.081 175.510 -0.022 0.000 1.024 271 N CA 1.609 54.647 53.050 -0.020 0.000 0.853 271 N CB -0.284 38.184 38.487 -0.032 0.000 1.008 271 N HN 0.283 nan 8.380 nan 0.000 0.424 272 V N 0.522 120.423 119.914 -0.021 0.000 2.233 272 V HA -0.233 3.888 4.120 0.002 0.000 0.247 272 V C 2.236 178.321 176.094 -0.016 0.000 1.050 272 V CA 1.544 63.832 62.300 -0.019 0.000 1.010 272 V CB -0.782 31.034 31.823 -0.010 0.000 0.637 272 V HN 0.156 nan 8.190 nan 0.000 0.444 273 V N 0.567 120.474 119.914 -0.013 0.000 2.324 273 V HA -0.313 3.808 4.120 0.002 0.000 0.250 273 V C 2.716 178.799 176.094 -0.019 0.000 1.060 273 V CA 2.202 64.491 62.300 -0.018 0.000 1.042 273 V CB -1.409 30.404 31.823 -0.018 0.000 0.650 273 V HN 0.575 nan 8.190 nan 0.000 0.450 274 A N -0.496 122.314 122.820 -0.017 0.000 1.898 274 A HA -0.170 4.151 4.320 0.002 0.000 0.216 274 A C 2.216 179.790 177.584 -0.016 0.000 1.181 274 A CA 1.500 53.527 52.037 -0.016 0.000 0.620 274 A CB -0.406 18.586 19.000 -0.014 0.000 0.819 274 A HN 0.505 nan 8.150 nan 0.000 0.442 275 E N 0.103 120.293 120.200 -0.017 0.000 2.110 275 E HA -0.146 4.205 4.350 0.002 0.000 0.193 275 E C 2.029 178.619 176.600 -0.016 0.000 0.988 275 E CA 0.804 57.194 56.400 -0.016 0.000 0.804 275 E CB -0.367 29.323 29.700 -0.018 0.000 0.745 275 E HN 0.576 nan 8.360 nan 0.000 0.458 276 I N 1.499 122.058 120.570 -0.018 0.000 2.090 276 I HA -0.254 3.917 4.170 0.002 0.000 0.236 276 I C 1.882 177.987 176.117 -0.021 0.000 1.064 276 I CA 1.166 62.454 61.300 -0.020 0.000 1.324 276 I CB -1.487 36.499 38.000 -0.024 0.000 1.044 276 I HN 0.067 nan 8.210 nan 0.000 0.399 277 N N 0.750 119.436 118.700 -0.023 0.000 2.091 277 N HA -0.258 4.483 4.740 0.002 0.000 0.193 277 N C 1.842 177.342 175.510 -0.017 0.000 1.021 277 N CA 1.678 54.715 53.050 -0.022 0.000 0.862 277 N CB -0.218 38.255 38.487 -0.022 0.000 1.018 277 N HN 0.442 nan 8.380 nan 0.000 0.429 278 E N 0.267 120.458 120.200 -0.015 0.000 2.072 278 E HA -0.071 4.280 4.350 0.002 0.000 0.190 278 E C 1.442 178.035 176.600 -0.010 0.000 0.982 278 E CA 0.809 57.202 56.400 -0.012 0.000 0.803 278 E CB 0.163 29.856 29.700 -0.011 0.000 0.755 278 E HN 0.348 nan 8.360 nan 0.000 0.453 279 R N -0.900 119.593 120.500 -0.011 0.000 2.265 279 R HA 0.221 4.562 4.340 0.002 0.000 0.194 279 R C 0.478 176.772 176.300 -0.010 0.000 0.931 279 R CA 0.607 56.701 56.100 -0.010 0.000 1.032 279 R CB 0.880 31.174 30.300 -0.009 0.000 0.980 279 R HN -0.021 nan 8.270 nan 0.000 0.497 280 A N 0.438 123.250 122.820 -0.012 0.000 3.165 280 A HA 0.158 4.479 4.320 0.002 0.000 0.212 280 A C 0.420 177.994 177.584 -0.016 0.000 0.935 280 A CA -0.429 51.600 52.037 -0.013 0.000 1.100 280 A CB 0.026 19.018 19.000 -0.013 0.000 1.260 280 A HN 0.145 nan 8.150 nan 0.000 0.532 281 I N -0.331 120.229 120.570 -0.016 0.000 2.546 281 I HA -0.018 4.153 4.170 0.002 0.000 0.255 281 I C 1.457 177.565 176.117 -0.016 0.000 1.163 281 I CA 1.377 62.666 61.300 -0.019 0.000 1.457 281 I CB -0.041 37.949 38.000 -0.016 0.000 1.092 281 I HN 0.510 nan 8.210 nan 0.000 0.434 282 L N -0.495 120.722 121.223 -0.010 0.000 2.650 282 L HA 0.065 4.406 4.340 0.002 0.000 0.235 282 L C 1.598 178.464 176.870 -0.006 0.000 1.149 282 L CA 0.248 55.084 54.840 -0.006 0.000 0.887 282 L CB -0.554 41.503 42.059 -0.003 0.000 1.021 282 L HN 0.107 nan 8.230 nan 0.000 0.441 283 S N -0.912 114.781 115.700 -0.011 0.000 2.549 283 S HA 0.289 4.760 4.470 0.002 0.000 0.225 283 S C 0.698 175.289 174.600 -0.016 0.000 1.039 283 S CA -0.383 57.810 58.200 -0.010 0.000 0.942 283 S CB 0.473 63.667 63.200 -0.010 0.000 0.881 283 S HN 0.145 nan 8.310 nan 0.000 0.503 284 L N 2.603 123.811 121.223 -0.025 0.000 2.367 284 L HA 0.273 4.614 4.340 0.002 0.000 0.275 284 L C 1.204 178.052 176.870 -0.036 0.000 1.129 284 L CA -0.245 54.570 54.840 -0.041 0.000 0.839 284 L CB 0.511 42.533 42.059 -0.063 0.000 1.133 284 L HN 0.090 nan 8.230 nan 0.000 0.453 285 E N 2.243 122.422 120.200 -0.035 0.000 2.318 285 E HA 0.177 4.528 4.350 0.002 0.000 0.193 285 E C 0.316 176.892 176.600 -0.039 0.000 0.998 285 E CA 0.328 56.726 56.400 -0.003 0.000 0.859 285 E CB 0.709 30.420 29.700 0.019 0.000 0.812 285 E HN 0.709 nan 8.360 nan 0.000 0.492 286 A N 1.417 124.136 122.820 -0.169 0.000 2.593 286 A HA 0.565 4.886 4.320 0.002 0.000 0.290 286 A C -2.684 174.650 177.584 -0.417 0.000 1.126 286 A CA -1.334 50.411 52.037 -0.486 0.000 0.695 286 A CB 1.133 19.807 19.000 -0.544 0.000 1.290 286 A HN -0.171 nan 8.150 nan 0.000 0.414 287 P HA 0.297 nan 4.420 nan 0.000 0.272 287 P C -0.550 176.625 177.300 -0.209 0.000 1.223 287 P CA 0.009 62.926 63.100 -0.305 0.000 0.784 287 P CB 0.693 32.217 31.700 -0.293 0.000 0.923 288 V N 3.752 123.589 119.914 -0.128 0.000 2.372 288 V HA 0.118 4.239 4.120 0.002 0.000 0.261 288 V C 0.830 176.882 176.094 -0.070 0.000 1.055 288 V CA -0.130 62.118 62.300 -0.086 0.000 0.930 288 V CB -0.230 31.557 31.823 -0.059 0.000 1.031 288 V HN 0.356 nan 8.190 nan 0.000 0.479 289 L N 5.764 126.948 121.223 -0.065 0.000 2.399 289 L HA 0.613 4.954 4.340 0.002 0.000 0.265 289 L C 0.400 177.252 176.870 -0.031 0.000 1.089 289 L CA -0.623 54.189 54.840 -0.047 0.000 0.802 289 L CB 1.102 43.135 42.059 -0.043 0.000 1.180 289 L HN 0.528 nan 8.230 nan 0.000 0.454 290 R N 0.639 121.123 120.500 -0.026 0.000 2.711 290 R HA 0.613 4.954 4.340 0.002 0.000 0.284 290 R C -1.332 174.950 176.300 -0.030 0.000 0.968 290 R CA -0.798 55.291 56.100 -0.019 0.000 0.924 290 R CB 2.359 32.653 30.300 -0.011 0.000 1.162 290 R HN 0.266 nan 8.270 nan 0.000 0.465 291 V N 2.249 122.145 119.914 -0.029 0.000 2.334 291 V HA 0.717 4.838 4.120 0.002 0.000 0.281 291 V C -0.374 175.684 176.094 -0.061 0.000 1.016 291 V CA -0.361 61.908 62.300 -0.052 0.000 0.832 291 V CB 1.055 32.849 31.823 -0.049 0.000 0.999 291 V HN 0.961 nan 8.190 nan 0.000 0.439 292 A N 4.087 126.851 122.820 -0.094 0.000 2.594 292 A HA 0.968 5.289 4.320 0.002 0.000 0.291 292 A C -0.243 177.204 177.584 -0.228 0.000 1.105 292 A CA -0.251 51.716 52.037 -0.117 0.000 0.694 292 A CB 1.469 20.430 19.000 -0.065 0.000 1.291 292 A HN 1.241 nan 8.150 nan 0.000 0.410 293 A N 0.934 123.550 122.820 -0.340 0.000 2.386 293 A HA 0.657 4.978 4.320 0.002 0.000 0.248 293 A C -2.451 174.787 177.584 -0.577 0.000 1.082 293 A CA -1.111 50.481 52.037 -0.742 0.000 0.789 293 A CB -0.706 17.512 19.000 -1.305 0.000 1.025 293 A HN 0.507 nan 8.150 nan 0.000 0.490 294 P HA 0.035 nan 4.420 nan 0.000 0.269 294 P C -0.631 176.629 177.300 -0.067 0.000 1.217 294 P CA 0.002 62.929 63.100 -0.288 0.000 0.783 294 P CB 0.368 31.923 31.700 -0.242 0.000 0.898 295 D N 1.041 121.456 120.400 0.025 0.000 2.801 295 D HA 0.062 4.703 4.640 0.002 0.000 0.232 295 D C 0.551 176.945 176.300 0.157 0.000 1.128 295 D CA 0.536 54.594 54.000 0.096 0.000 1.003 295 D CB -0.449 40.384 40.800 0.055 0.000 1.110 295 D HN 0.377 nan 8.370 nan 0.000 0.477 296 T N -3.824 110.898 114.554 0.281 0.000 2.910 296 T HA 0.481 4.832 4.350 0.002 0.000 0.287 296 T C 0.417 175.246 174.700 0.215 0.000 1.050 296 T CA -0.804 61.439 62.100 0.238 0.000 1.011 296 T CB 1.386 70.421 68.868 0.278 0.000 1.195 296 T HN -0.162 nan 8.240 nan 0.000 0.540 297 V N 1.419 121.375 119.914 0.070 0.000 2.963 297 V HA 0.130 4.251 4.120 0.002 0.000 0.306 297 V C 0.370 176.370 176.094 -0.157 0.000 1.077 297 V CA -0.536 61.761 62.300 -0.004 0.000 1.124 297 V CB -0.321 31.457 31.823 -0.076 0.000 0.987 297 V HN 0.820 nan 8.190 nan 0.000 0.487 298 Y N 6.572 126.699 120.300 -0.288 0.000 2.903 298 Y HA 0.055 4.606 4.550 0.001 0.000 0.338 298 Y C -1.584 173.829 175.900 -0.813 0.000 1.265 298 Y CA -1.358 56.373 58.100 -0.614 0.000 1.532 298 Y CB 0.125 38.357 38.460 -0.380 0.000 1.293 298 Y HN 0.470 nan 8.280 nan 0.000 0.609 299 P HA 0.052 nan 4.420 nan 0.000 0.274 299 P C -1.043 175.796 177.300 -0.767 0.000 1.237 299 P CA -0.058 62.310 63.100 -1.219 0.000 0.793 299 P CB 0.511 31.402 31.700 -1.348 0.000 0.977 300 F N 0.590 120.311 119.950 -0.382 0.000 2.538 300 F HA 0.148 4.676 4.527 0.001 0.000 0.371 300 F C 2.098 177.761 175.800 -0.228 0.000 1.087 300 F CA 0.437 58.308 58.000 -0.214 0.000 1.250 300 F CB -0.135 38.782 39.000 -0.139 0.000 1.110 300 F HN 0.441 nan 8.300 nan 0.000 0.570 301 A N 2.959 125.771 122.820 -0.014 0.000 1.957 301 A HA -0.331 3.990 4.320 0.002 0.000 0.224 301 A C 2.201 179.694 177.584 -0.153 0.000 1.287 301 A CA 2.102 54.075 52.037 -0.107 0.000 0.682 301 A CB -0.634 18.382 19.000 0.027 0.000 0.833 301 A HN 0.784 nan 8.150 nan 0.000 0.482 302 Q N -1.411 118.407 119.800 0.029 0.000 2.291 302 Q HA -0.054 4.287 4.340 0.002 0.000 0.206 302 Q C 1.873 177.882 176.000 0.016 0.000 0.976 302 Q CA 1.395 57.236 55.803 0.064 0.000 0.875 302 Q CB -0.423 28.351 28.738 0.060 0.000 0.927 302 Q HN 0.761 nan 8.270 nan 0.000 0.450 303 A N 0.007 122.809 122.820 -0.030 0.000 2.423 303 A HA 0.082 4.403 4.320 0.002 0.000 0.246 303 A C 1.512 179.062 177.584 -0.056 0.000 1.278 303 A CA -0.206 51.817 52.037 -0.024 0.000 0.903 303 A CB 0.110 19.106 19.000 -0.006 0.000 0.997 303 A HN 0.198 nan 8.150 nan 0.000 0.510 304 E N 0.578 120.693 120.200 -0.142 0.000 2.085 304 E HA -0.192 4.159 4.350 0.002 0.000 0.194 304 E C 2.277 178.901 176.600 0.040 0.000 0.994 304 E CA 1.641 57.972 56.400 -0.116 0.000 0.801 304 E CB -0.080 29.487 29.700 -0.222 0.000 0.743 304 E HN 0.788 nan 8.360 nan 0.000 0.453 305 S N 0.570 116.293 115.700 0.038 0.000 2.400 305 S HA -0.141 4.330 4.470 0.002 0.000 0.232 305 S C 2.101 176.744 174.600 0.072 0.000 1.025 305 S CA 1.394 59.638 58.200 0.073 0.000 0.993 305 S CB -0.469 62.781 63.200 0.083 0.000 0.808 305 S HN 0.231 nan 8.310 nan 0.000 0.478 306 V N -4.371 115.594 119.914 0.085 0.000 3.621 306 V HA 0.436 4.557 4.120 0.002 0.000 0.285 306 V C 1.443 177.613 176.094 0.127 0.000 1.346 306 V CA -0.158 62.189 62.300 0.078 0.000 1.104 306 V CB -0.897 30.967 31.823 0.068 0.000 0.913 306 V HN 0.610 nan 8.190 nan 0.000 0.432 307 W N 0.570 121.829 121.300 -0.068 0.000 3.033 307 W HA 0.488 5.149 4.660 0.001 0.000 0.250 307 W C 0.655 177.133 176.519 -0.068 0.000 1.105 307 W CA -0.211 57.084 57.345 -0.082 0.000 1.655 307 W CB 0.429 29.805 29.460 -0.139 0.000 1.001 307 W HN 0.056 nan 8.180 nan 0.000 0.653 308 L N 3.330 124.752 121.223 0.332 0.000 2.490 308 L HA 0.131 4.472 4.340 0.002 0.000 0.274 308 L C -1.859 175.013 176.870 0.002 0.000 1.201 308 L CA -1.531 53.430 54.840 0.202 0.000 0.869 308 L CB -0.026 42.189 42.059 0.260 0.000 1.123 308 L HN -0.221 nan 8.230 nan 0.000 0.484 309 P HA 0.163 nan 4.420 nan 0.000 0.274 309 P C -1.413 175.867 177.300 -0.033 0.000 1.231 309 P CA -0.343 62.704 63.100 -0.089 0.000 0.790 309 P CB 0.776 32.412 31.700 -0.107 0.000 0.951 310 N N -0.042 118.619 118.700 -0.066 0.000 2.972 310 N HA 0.245 4.986 4.740 0.002 0.000 0.262 310 N C 0.536 176.000 175.510 -0.076 0.000 1.478 310 N CA -0.918 52.119 53.050 -0.023 0.000 0.841 310 N CB -0.144 38.316 38.487 -0.045 0.000 1.512 310 N HN 0.242 nan 8.380 nan 0.000 0.548 311 F N -0.288 119.631 119.950 -0.052 0.000 2.120 311 F HA 0.009 4.537 4.527 0.002 0.000 0.300 311 F C 1.508 177.277 175.800 -0.052 0.000 1.095 311 F CA 1.179 59.137 58.000 -0.069 0.000 1.249 311 F CB -0.753 38.190 39.000 -0.095 0.000 0.995 311 F HN 0.408 nan 8.300 nan 0.000 0.480 312 K N 0.474 120.218 120.400 -1.093 0.000 2.113 312 K HA -0.189 4.132 4.320 0.002 0.000 0.208 312 K C 1.723 178.147 176.600 -0.293 0.000 1.047 312 K CA 1.791 57.675 56.287 -0.671 0.000 0.928 312 K CB -0.490 31.589 32.500 -0.702 0.000 0.716 312 K HN 0.442 nan 8.250 nan 0.000 0.446 313 D N 0.337 120.588 120.400 -0.248 0.000 2.103 313 D HA -0.098 4.543 4.640 0.002 0.000 0.199 313 D C 1.974 178.219 176.300 -0.092 0.000 0.978 313 D CA 1.049 54.962 54.000 -0.146 0.000 0.829 313 D CB -0.103 40.617 40.800 -0.134 0.000 0.981 313 D HN -0.037 nan 8.370 nan 0.000 0.464 314 V N 1.476 121.349 119.914 -0.068 0.000 2.720 314 V HA -0.167 3.954 4.120 0.002 0.000 0.256 314 V C 2.408 178.492 176.094 -0.016 0.000 1.082 314 V CA 0.857 63.140 62.300 -0.029 0.000 1.101 314 V CB -0.235 31.587 31.823 -0.003 0.000 0.693 314 V HN 0.168 nan 8.190 nan 0.000 0.479 315 I N -0.144 120.415 120.570 -0.019 0.000 2.206 315 I HA -0.169 4.002 4.170 0.002 0.000 0.239 315 I C 2.622 178.729 176.117 -0.017 0.000 1.078 315 I CA 1.566 62.865 61.300 -0.001 0.000 1.367 315 I CB -0.247 37.765 38.000 0.020 0.000 1.078 315 I HN 0.363 nan 8.210 nan 0.000 0.413 316 E N 0.721 120.897 120.200 -0.041 0.000 2.048 316 E HA -0.275 4.075 4.350 0.002 0.000 0.202 316 E C 2.010 178.596 176.600 -0.022 0.000 1.021 316 E CA 2.594 58.972 56.400 -0.036 0.000 0.825 316 E CB -0.044 29.622 29.700 -0.056 0.000 0.756 316 E HN 0.374 nan 8.360 nan 0.000 0.454 317 T N 0.708 115.244 114.554 -0.029 0.000 2.708 317 T HA -0.137 4.214 4.350 0.002 0.000 0.266 317 T C 1.914 176.608 174.700 -0.010 0.000 1.037 317 T CA 1.534 63.622 62.100 -0.020 0.000 1.146 317 T CB -0.439 68.411 68.868 -0.030 0.000 0.865 317 T HN 0.399 nan 8.240 nan 0.000 0.435 318 A N 1.421 124.235 122.820 -0.010 0.000 1.940 318 A HA -0.133 4.188 4.320 0.002 0.000 0.219 318 A C 2.210 179.796 177.584 0.005 0.000 1.176 318 A CA 2.096 54.131 52.037 -0.004 0.000 0.631 318 A CB -0.543 18.456 19.000 -0.003 0.000 0.814 318 A HN 0.481 nan 8.150 nan 0.000 0.446 319 K N 0.042 120.445 120.400 0.006 0.000 2.057 319 K HA -0.132 4.189 4.320 0.002 0.000 0.206 319 K C 2.106 178.721 176.600 0.026 0.000 1.050 319 K CA 1.740 58.035 56.287 0.013 0.000 0.935 319 K CB -0.172 32.332 32.500 0.007 0.000 0.715 319 K HN 0.428 nan 8.250 nan 0.000 0.439 320 K N 0.104 120.519 120.400 0.026 0.000 2.097 320 K HA -0.101 4.220 4.320 0.002 0.000 0.206 320 K C 1.587 178.239 176.600 0.086 0.000 1.049 320 K CA 1.388 57.706 56.287 0.051 0.000 0.933 320 K CB 0.095 32.620 32.500 0.040 0.000 0.717 320 K HN 0.031 nan 8.250 nan 0.000 0.442 321 V N 1.225 121.168 119.914 0.048 0.000 2.970 321 V HA -0.181 3.940 4.120 0.002 0.000 0.260 321 V C 2.195 178.328 176.094 0.066 0.000 1.100 321 V CA 1.020 63.339 62.300 0.033 0.000 1.122 321 V CB -0.191 31.617 31.823 -0.024 0.000 0.721 321 V HN 0.382 nan 8.190 nan 0.000 0.483 322 M N -0.115 119.522 119.600 0.061 0.000 2.357 322 M HA 0.092 4.573 4.480 0.002 0.000 0.266 322 M C 1.193 177.542 176.300 0.082 0.000 1.095 322 M CA 1.132 56.467 55.300 0.059 0.000 1.156 322 M CB -0.782 31.838 32.600 0.034 0.000 1.365 322 M HN 0.347 nan 8.290 nan 0.000 0.447 323 N N 0.210 118.960 118.700 0.082 0.000 2.295 323 N HA 0.059 4.800 4.740 0.002 0.000 0.221 323 N C 0.178 175.741 175.510 0.089 0.000 1.129 323 N CA -0.099 52.989 53.050 0.064 0.000 0.836 323 N CB -0.130 38.376 38.487 0.032 0.000 1.040 323 N HN 0.128 nan 8.380 nan 0.000 0.494 324 F N 0.000 119.946 119.950 -0.007 0.000 2.286 324 F HA 0.000 4.528 4.527 0.002 0.000 0.279 324 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 324 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574