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 1uyw_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL VKPGTSVKIS cKTSGYTFTE YTIHWVKEAG GKSLAWIGGI DATA SEQUENCE PNSGGTNYSP NFKGKATLTV DKSSSTAYMD LSSEDSAVYF cARIYHYDFD DATA SEQUENCE VWGAGTAVTV SSAKTTAPSV YPLAPVCGDT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.116 176.094 0.037 0.000 1.182 2 V CA 0.000 62.328 62.300 0.047 0.000 1.235 2 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 3 Q N 4.668 124.508 119.800 0.066 0.000 2.356 3 Q HA 0.721 5.062 4.340 0.002 0.000 0.270 3 Q C -1.387 174.643 176.000 0.049 0.000 1.058 3 Q CA -0.756 55.072 55.803 0.041 0.000 0.802 3 Q CB 3.387 32.138 28.738 0.022 0.000 1.303 3 Q HN 0.652 nan 8.270 nan 0.000 0.444 4 L N 2.444 123.684 121.223 0.028 0.000 2.294 4 L HA 0.377 4.719 4.340 0.002 0.000 0.283 4 L C -0.198 176.671 176.870 -0.002 0.000 1.015 4 L CA -0.458 54.384 54.840 0.003 0.000 0.831 4 L CB 1.360 43.402 42.059 -0.029 0.000 1.217 4 L HN 0.478 nan 8.230 nan 0.000 0.420 5 Q N 4.457 124.246 119.800 -0.018 0.000 2.372 5 Q HA 0.332 4.673 4.340 0.002 0.000 0.259 5 Q C -1.068 174.925 176.000 -0.011 0.000 0.993 5 Q CA -0.505 55.291 55.803 -0.010 0.000 0.854 5 Q CB 1.568 30.294 28.738 -0.020 0.000 1.231 5 Q HN 0.607 nan 8.270 nan 0.000 0.462 6 Q N 1.464 121.273 119.800 0.016 0.000 2.214 6 Q HA 0.318 4.660 4.340 0.002 0.000 0.251 6 Q C -0.075 175.948 176.000 0.038 0.000 0.936 6 Q CA -0.505 55.322 55.803 0.041 0.000 0.894 6 Q CB 1.746 30.526 28.738 0.070 0.000 1.252 6 Q HN 0.798 nan 8.270 nan 0.000 0.448 7 S N 0.230 115.963 115.700 0.054 0.000 2.596 7 S HA 0.372 4.843 4.470 0.002 0.000 0.260 7 S C 0.531 175.149 174.600 0.029 0.000 1.336 7 S CA -0.561 57.663 58.200 0.039 0.000 0.993 7 S CB 0.597 63.828 63.200 0.051 0.000 0.923 7 S HN 0.703 nan 8.310 nan 0.000 0.567 8 G N 0.453 109.260 108.800 0.012 0.000 2.621 8 G HA2 0.512 4.473 3.960 0.002 0.000 0.271 8 G HA3 0.512 4.473 3.960 0.002 0.000 0.271 8 G C -2.549 172.348 174.900 -0.006 0.000 1.236 8 G CA -1.573 43.525 45.100 -0.004 0.000 0.958 8 G HN 0.658 nan 8.290 nan 0.000 0.512 9 P HA 0.208 nan 4.420 nan 0.000 0.271 9 P C -0.809 176.475 177.300 -0.027 0.000 1.218 9 P CA 0.120 63.205 63.100 -0.025 0.000 0.780 9 P CB 1.220 32.891 31.700 -0.048 0.000 0.901 10 E N 1.382 121.573 120.200 -0.015 0.000 2.234 10 E HA 0.361 4.712 4.350 0.002 0.000 0.266 10 E C -0.975 175.624 176.600 -0.003 0.000 0.877 10 E CA -0.954 55.439 56.400 -0.010 0.000 0.758 10 E CB 2.400 32.096 29.700 -0.006 0.000 1.170 10 E HN 0.286 nan 8.360 nan 0.000 0.415 11 L N 3.805 125.029 121.223 0.002 0.000 2.287 11 L HA 0.444 4.786 4.340 0.002 0.000 0.287 11 L C -0.940 175.962 176.870 0.053 0.000 1.022 11 L CA -0.725 54.137 54.840 0.036 0.000 0.814 11 L CB 1.294 43.381 42.059 0.047 0.000 1.217 11 L HN 0.337 nan 8.230 nan 0.000 0.420 12 V N 1.737 121.690 119.914 0.066 0.000 2.925 12 V HA 0.632 4.753 4.120 0.002 0.000 0.311 12 V C -0.377 175.756 176.094 0.066 0.000 1.104 12 V CA -1.084 61.247 62.300 0.051 0.000 0.954 12 V CB 1.678 33.515 31.823 0.023 0.000 1.022 12 V HN 0.700 nan 8.190 nan 0.000 0.427 13 K N 2.362 122.793 120.400 0.051 0.000 2.154 13 K HA 0.473 4.795 4.320 0.002 0.000 0.264 13 K C -2.619 174.004 176.600 0.037 0.000 1.008 13 K CA -1.629 54.688 56.287 0.049 0.000 0.937 13 K CB 1.082 33.603 32.500 0.037 0.000 1.002 13 K HN 0.501 nan 8.250 nan 0.000 0.469 14 P HA -0.085 nan 4.420 nan 0.000 0.264 14 P C 0.575 177.884 177.300 0.016 0.000 1.183 14 P CA 0.910 64.026 63.100 0.028 0.000 0.763 14 P CB 0.473 32.188 31.700 0.026 0.000 0.807 15 G N 1.341 110.148 108.800 0.011 0.000 2.268 15 G HA2 -0.237 3.724 3.960 0.002 0.000 0.240 15 G HA3 -0.237 3.724 3.960 0.002 0.000 0.240 15 G C 0.504 175.402 174.900 -0.004 0.000 1.010 15 G CA 0.403 45.504 45.100 0.002 0.000 0.618 15 G HN 0.800 nan 8.290 nan 0.000 0.516 16 T N -0.989 113.564 114.554 -0.002 0.000 2.771 16 T HA 0.702 5.053 4.350 0.002 0.000 0.290 16 T C 0.417 175.105 174.700 -0.020 0.000 1.005 16 T CA 0.554 62.648 62.100 -0.010 0.000 0.944 16 T CB 1.764 70.629 68.868 -0.005 0.000 1.147 16 T HN 0.585 nan 8.240 nan 0.000 0.534 17 S N -0.769 114.913 115.700 -0.031 0.000 2.607 17 S HA 0.731 5.202 4.470 0.002 0.000 0.303 17 S C -1.097 173.469 174.600 -0.057 0.000 1.086 17 S CA -0.777 57.394 58.200 -0.050 0.000 0.995 17 S CB 1.724 64.890 63.200 -0.057 0.000 1.084 17 S HN 0.792 nan 8.310 nan 0.000 0.507 18 V N 2.059 121.923 119.914 -0.085 0.000 2.760 18 V HA 0.605 4.727 4.120 0.002 0.000 0.309 18 V C -1.279 174.738 176.094 -0.128 0.000 1.077 18 V CA -0.674 61.571 62.300 -0.092 0.000 0.910 18 V CB 1.903 33.672 31.823 -0.090 0.000 1.008 18 V HN 0.816 nan 8.190 nan 0.000 0.424 19 K N 7.075 127.417 120.400 -0.096 0.000 2.394 19 K HA 0.613 4.934 4.320 0.002 0.000 0.260 19 K C -0.780 175.801 176.600 -0.032 0.000 0.967 19 K CA -0.613 55.620 56.287 -0.089 0.000 0.855 19 K CB 1.317 33.774 32.500 -0.073 0.000 1.101 19 K HN 0.783 nan 8.250 nan 0.000 0.433 20 I N 0.442 120.967 120.570 -0.075 0.000 2.648 20 I HA 0.561 4.733 4.170 0.002 0.000 0.304 20 I C -0.339 175.842 176.117 0.106 0.000 1.009 20 I CA -0.670 60.632 61.300 0.003 0.000 1.114 20 I CB 2.088 40.061 38.000 -0.044 0.000 1.293 20 I HN 0.521 nan 8.210 nan 0.000 0.449 21 S N 3.714 119.507 115.700 0.154 0.000 2.638 21 S HA 0.684 5.155 4.470 0.002 0.000 0.302 21 S C -0.820 173.850 174.600 0.117 0.000 1.096 21 S CA -0.721 57.496 58.200 0.027 0.000 0.953 21 S CB 1.717 64.847 63.200 -0.116 0.000 1.107 21 S HN 0.964 nan 8.310 nan 0.000 0.503 22 c N 2.273 120.863 118.600 -0.017 0.000 2.789 22 c HA 0.554 5.125 4.570 0.002 0.000 0.324 22 c C -0.898 173.103 174.090 -0.148 0.000 1.042 22 c CA -0.564 55.732 56.329 -0.055 0.000 1.396 22 c CB -0.820 41.601 42.510 -0.148 0.000 1.870 22 c HN 0.981 nan 8.230 nan 0.000 0.470 23 K N 3.901 124.215 120.400 -0.143 0.000 2.248 23 K HA 0.477 4.798 4.320 0.002 0.000 0.281 23 K C 0.596 177.107 176.600 -0.148 0.000 1.054 23 K CA 0.119 56.293 56.287 -0.188 0.000 0.903 23 K CB 1.236 33.648 32.500 -0.147 0.000 1.077 23 K HN 0.796 nan 8.250 nan 0.000 0.474 24 T N -0.701 113.727 114.554 -0.210 0.000 2.934 24 T HA 0.605 4.957 4.350 0.002 0.000 0.283 24 T C -0.033 174.565 174.700 -0.171 0.000 1.005 24 T CA -0.761 61.272 62.100 -0.111 0.000 1.041 24 T CB 1.331 70.190 68.868 -0.016 0.000 1.042 24 T HN 0.555 nan 8.240 nan 0.000 0.505 25 S N -0.552 115.102 115.700 -0.077 0.000 2.567 25 S HA 0.687 5.159 4.470 0.002 0.000 0.270 25 S C 0.563 175.184 174.600 0.034 0.000 1.152 25 S CA -0.288 57.862 58.200 -0.084 0.000 0.835 25 S CB 1.008 64.176 63.200 -0.053 0.000 1.115 25 S HN 2.331 nan 8.310 nan 0.000 0.459 26 G N 0.099 108.909 108.800 0.018 0.000 2.175 26 G HA2 -0.055 3.906 3.960 0.002 0.000 0.244 26 G HA3 -0.055 3.906 3.960 0.002 0.000 0.244 26 G C -0.306 174.707 174.900 0.189 0.000 0.982 26 G CA 0.904 46.059 45.100 0.093 0.000 0.641 26 G HN 2.213 nan 8.290 nan 0.000 0.527 27 Y N -2.196 118.100 120.300 -0.008 0.000 2.725 27 Y HA 0.709 5.260 4.550 0.002 0.000 0.333 27 Y C -0.207 175.740 175.900 0.080 0.000 1.242 27 Y CA -0.876 57.233 58.100 0.014 0.000 1.059 27 Y CB 0.314 38.722 38.460 -0.088 0.000 1.306 27 Y HN 0.158 nan 8.280 nan 0.000 0.454 28 T N 3.570 118.219 114.554 0.159 0.000 2.727 28 T HA 0.102 4.454 4.350 0.002 0.000 0.295 28 T C 0.489 175.248 174.700 0.098 0.000 0.915 28 T CA -0.166 61.985 62.100 0.084 0.000 1.066 28 T CB -0.044 68.920 68.868 0.160 0.000 0.891 28 T HN 0.622 nan 8.240 nan 0.000 0.516 29 F N 4.074 123.856 119.950 -0.281 0.000 2.120 29 F HA -0.201 4.327 4.527 0.002 0.000 0.300 29 F C 2.496 178.350 175.800 0.089 0.000 1.095 29 F CA 2.077 59.944 58.000 -0.221 0.000 1.249 29 F CB -0.781 38.096 39.000 -0.206 0.000 0.995 29 F HN 0.616 nan 8.300 nan 0.000 0.480 30 T N -2.829 111.713 114.554 -0.020 0.000 3.113 30 T HA -0.082 4.269 4.350 0.002 0.000 0.263 30 T C 1.465 176.141 174.700 -0.039 0.000 1.143 30 T CA 1.209 63.243 62.100 -0.110 0.000 1.090 30 T CB -0.489 68.367 68.868 -0.019 0.000 0.922 30 T HN 0.482 nan 8.240 nan 0.000 0.521 31 E N -0.334 119.928 120.200 0.103 0.000 2.442 31 E HA 0.150 4.501 4.350 0.002 0.000 0.195 31 E C -0.774 175.711 176.600 -0.193 0.000 1.030 31 E CA 0.184 56.591 56.400 0.013 0.000 0.869 31 E CB 0.247 30.013 29.700 0.110 0.000 0.857 31 E HN 0.603 nan 8.360 nan 0.000 0.505 32 Y N 0.008 120.296 120.300 -0.020 0.000 2.477 32 Y HA 0.165 4.716 4.550 0.002 0.000 0.347 32 Y C 0.295 176.138 175.900 -0.095 0.000 0.981 32 Y CA -1.478 56.564 58.100 -0.096 0.000 1.033 32 Y CB 1.589 39.960 38.460 -0.149 0.000 1.245 32 Y HN -0.215 nan 8.280 nan 0.000 0.455 33 T N 1.292 115.888 114.554 0.069 0.000 2.907 33 T HA 0.551 4.903 4.350 0.002 0.000 0.298 33 T C -0.283 174.513 174.700 0.159 0.000 1.017 33 T CA -0.490 61.652 62.100 0.070 0.000 1.118 33 T CB 0.459 69.404 68.868 0.128 0.000 0.948 33 T HN 0.387 nan 8.240 nan 0.000 0.531 34 I N 3.130 123.734 120.570 0.056 0.000 2.404 34 I HA 0.371 4.542 4.170 0.002 0.000 0.293 34 I C 0.509 176.602 176.117 -0.040 0.000 0.992 34 I CA -0.638 60.701 61.300 0.064 0.000 1.149 34 I CB 1.455 39.487 38.000 0.053 0.000 1.315 34 I HN 0.775 nan 8.210 nan 0.000 0.446 35 H N 3.840 122.850 119.070 -0.100 0.000 2.797 35 H HA 0.409 4.967 4.556 0.002 0.000 0.362 35 H C -1.471 173.613 175.328 -0.406 0.000 1.183 35 H CA -0.516 55.524 56.048 -0.013 0.000 1.197 35 H CB 2.471 32.444 29.762 0.352 0.000 1.835 35 H HN 0.458 nan 8.280 nan 0.000 0.567 36 W N 0.457 121.729 121.300 -0.047 0.000 2.819 36 W HA 0.517 5.178 4.660 0.002 0.000 0.337 36 W C -1.048 175.384 176.519 -0.146 0.000 1.077 36 W CA -0.527 56.759 57.345 -0.098 0.000 1.226 36 W CB 1.709 31.092 29.460 -0.128 0.000 1.419 36 W HN 0.133 nan 8.180 nan 0.000 0.502 37 V N 2.584 122.618 119.914 0.200 0.000 2.623 37 V HA 0.358 4.480 4.120 0.002 0.000 0.304 37 V C -0.432 175.795 176.094 0.223 0.000 1.054 37 V CA -1.549 60.856 62.300 0.175 0.000 0.882 37 V CB 1.710 33.651 31.823 0.196 0.000 1.002 37 V HN 0.459 nan 8.190 nan 0.000 0.424 38 K N 3.258 123.706 120.400 0.080 0.000 2.130 38 K HA 0.610 4.932 4.320 0.002 0.000 0.268 38 K C -0.585 176.026 176.600 0.018 0.000 0.983 38 K CA -0.423 55.804 56.287 -0.101 0.000 0.893 38 K CB 1.344 33.796 32.500 -0.081 0.000 1.066 38 K HN 0.831 nan 8.250 nan 0.000 0.450 39 E N 2.993 123.139 120.200 -0.089 0.000 2.409 39 E HA 0.298 4.649 4.350 0.002 0.000 0.259 39 E C -1.423 175.139 176.600 -0.062 0.000 0.932 39 E CA -0.620 55.796 56.400 0.027 0.000 0.809 39 E CB 1.423 31.251 29.700 0.214 0.000 1.341 39 E HN 0.765 nan 8.360 nan 0.000 0.405 40 A N 2.609 125.413 122.820 -0.027 0.000 2.366 40 A HA 0.563 4.885 4.320 0.002 0.000 0.249 40 A C 0.671 178.265 177.584 0.017 0.000 1.084 40 A CA 0.299 52.329 52.037 -0.012 0.000 0.794 40 A CB 0.518 19.532 19.000 0.025 0.000 1.034 40 A HN 0.630 nan 8.150 nan 0.000 0.491 41 G N -0.642 108.173 108.800 0.024 0.000 2.361 41 G HA2 0.535 4.496 3.960 0.002 0.000 0.260 41 G HA3 0.535 4.496 3.960 0.002 0.000 0.260 41 G C 0.985 175.910 174.900 0.041 0.000 1.261 41 G CA 0.549 45.670 45.100 0.036 0.000 0.897 41 G HN 2.272 nan 8.290 nan 0.000 0.499 42 G N 0.748 109.572 108.800 0.041 0.000 2.289 42 G HA2 -0.196 3.765 3.960 0.002 0.000 0.280 42 G HA3 -0.196 3.765 3.960 0.002 0.000 0.280 42 G C 0.099 175.023 174.900 0.040 0.000 1.089 42 G CA 0.842 45.965 45.100 0.039 0.000 0.939 42 G HN 0.906 nan 8.290 nan 0.000 0.499 43 K N -0.925 119.501 120.400 0.044 0.000 2.466 43 K HA 0.754 5.075 4.320 0.002 0.000 0.277 43 K C 0.758 177.390 176.600 0.054 0.000 1.039 43 K CA -0.075 56.242 56.287 0.050 0.000 0.904 43 K CB 0.982 33.516 32.500 0.057 0.000 1.506 43 K HN 0.428 nan 8.250 nan 0.000 0.441 44 S N 0.183 115.920 115.700 0.062 0.000 2.661 44 S HA 0.465 4.936 4.470 0.002 0.000 0.265 44 S C 0.066 174.724 174.600 0.096 0.000 1.225 44 S CA -0.848 57.392 58.200 0.067 0.000 0.986 44 S CB 0.177 63.420 63.200 0.070 0.000 1.008 44 S HN 0.403 nan 8.310 nan 0.000 0.565 45 L N 0.837 122.123 121.223 0.105 0.000 2.371 45 L HA 0.603 4.944 4.340 0.002 0.000 0.272 45 L C 0.178 177.166 176.870 0.196 0.000 1.124 45 L CA -0.556 54.375 54.840 0.152 0.000 0.816 45 L CB 0.778 42.922 42.059 0.142 0.000 1.129 45 L HN 0.862 nan 8.230 nan 0.000 0.448 46 A N 2.795 125.754 122.820 0.231 0.000 2.357 46 A HA 0.331 4.652 4.320 0.002 0.000 0.295 46 A C -1.329 176.440 177.584 0.308 0.000 1.121 46 A CA -0.458 51.760 52.037 0.302 0.000 0.742 46 A CB 0.544 19.755 19.000 0.352 0.000 1.181 46 A HN 0.738 nan 8.150 nan 0.000 0.454 47 W N 4.345 125.750 121.300 0.175 0.000 2.308 47 W HA 0.370 5.032 4.660 0.002 0.000 0.324 47 W C 0.156 176.746 176.519 0.117 0.000 1.387 47 W CA 0.017 57.448 57.345 0.144 0.000 1.250 47 W CB 0.399 29.985 29.460 0.209 0.000 1.257 47 W HN 0.643 nan 8.180 nan 0.000 0.554 48 I N 4.466 124.664 120.570 -0.619 0.000 2.685 48 I HA 0.364 4.535 4.170 0.002 0.000 0.251 48 I C 1.431 176.931 176.117 -1.027 0.000 1.102 48 I CA 0.871 61.669 61.300 -0.837 0.000 1.442 48 I CB -0.395 37.133 38.000 -0.786 0.000 1.194 48 I HN 0.569 nan 8.210 nan 0.000 0.448 49 G N -0.543 107.405 108.800 -1.420 0.000 2.313 49 G HA2 0.481 4.443 3.960 0.002 0.000 0.296 49 G HA3 0.481 4.443 3.960 0.002 0.000 0.296 49 G C -1.493 173.095 174.900 -0.520 0.000 1.356 49 G CA -0.072 44.228 45.100 -1.333 0.000 0.833 49 G HN 0.306 nan 8.290 nan 0.000 0.552 50 G N -1.208 107.400 108.800 -0.320 0.000 2.619 50 G HA2 0.814 4.775 3.960 0.002 0.000 0.296 50 G HA3 0.814 4.775 3.960 0.002 0.000 0.296 50 G C -0.768 173.930 174.900 -0.336 0.000 1.334 50 G CA -0.097 44.679 45.100 -0.540 0.000 0.934 50 G HN 1.128 nan 8.290 nan 0.000 0.476 51 I N 0.267 120.689 120.570 -0.246 0.000 4.020 51 I HA 0.678 4.850 4.170 0.002 0.000 0.256 51 I C -2.120 173.943 176.117 -0.089 0.000 1.058 51 I CA -2.051 59.180 61.300 -0.114 0.000 1.397 51 I CB 2.701 40.688 38.000 -0.021 0.000 1.298 51 I HN 0.383 nan 8.210 nan 0.000 0.416 52 P HA 0.240 nan 4.420 nan 0.000 0.427 52 P C 0.194 177.421 177.300 -0.121 0.000 1.088 52 P CA 0.093 63.045 63.100 -0.246 0.000 1.694 52 P CB 0.408 31.620 31.700 -0.813 0.000 1.305 53 N N 0.720 119.355 118.700 -0.108 0.000 2.084 53 N HA -0.128 4.614 4.740 0.002 0.000 0.190 53 N C 1.551 177.054 175.510 -0.012 0.000 1.030 53 N CA 2.408 55.432 53.050 -0.044 0.000 0.849 53 N CB -0.283 38.181 38.487 -0.038 0.000 1.012 53 N HN 0.004 nan 8.380 nan 0.000 0.423 54 S N -2.315 113.380 115.700 -0.009 0.000 2.503 54 S HA 0.291 4.763 4.470 0.002 0.000 0.215 54 S C 1.531 176.140 174.600 0.015 0.000 1.003 54 S CA 0.523 58.727 58.200 0.008 0.000 0.910 54 S CB 0.077 63.285 63.200 0.013 0.000 0.790 54 S HN 0.541 nan 8.310 nan 0.000 0.514 55 G N 0.932 109.739 108.800 0.012 0.000 2.184 55 G HA2 -0.157 3.804 3.960 0.002 0.000 0.264 55 G HA3 -0.157 3.804 3.960 0.002 0.000 0.264 55 G C 0.454 175.371 174.900 0.027 0.000 0.975 55 G CA -0.048 45.068 45.100 0.026 0.000 0.642 55 G HN 1.161 nan 8.290 nan 0.000 0.536 56 G N 0.459 109.271 108.800 0.021 0.000 2.365 56 G HA2 0.603 4.565 3.960 0.002 0.000 0.249 56 G HA3 0.603 4.565 3.960 0.002 0.000 0.249 56 G C 0.391 175.295 174.900 0.007 0.000 1.288 56 G CA 1.094 46.210 45.100 0.027 0.000 0.887 56 G HN 1.344 nan 8.290 nan 0.000 0.524 57 T N -0.077 114.482 114.554 0.009 0.000 2.912 57 T HA 0.605 4.956 4.350 0.002 0.000 0.288 57 T C -0.468 174.201 174.700 -0.053 0.000 1.030 57 T CA -1.196 60.847 62.100 -0.094 0.000 1.020 57 T CB 2.152 70.933 68.868 -0.144 0.000 1.056 57 T HN 0.401 nan 8.240 nan 0.000 0.480 58 N N 0.975 119.595 118.700 -0.134 0.000 2.295 58 N HA 0.379 5.121 4.740 0.002 0.000 0.293 58 N C -1.782 173.665 175.510 -0.106 0.000 1.040 58 N CA -0.432 52.667 53.050 0.081 0.000 0.840 58 N CB 2.322 41.000 38.487 0.319 0.000 1.468 58 N HN 0.613 nan 8.380 nan 0.000 0.478 59 Y N -0.049 120.355 120.300 0.173 0.000 2.468 59 Y HA 0.273 4.824 4.550 0.002 0.000 0.342 59 Y C 0.875 176.884 175.900 0.182 0.000 1.021 59 Y CA -0.654 57.446 58.100 -0.000 0.000 1.079 59 Y CB 1.697 40.176 38.460 0.032 0.000 1.226 59 Y HN 0.353 nan 8.280 nan 0.000 0.460 60 S N 3.164 119.007 115.700 0.239 0.000 2.562 60 S HA 0.109 4.580 4.470 0.002 0.000 0.281 60 S C -1.709 173.110 174.600 0.365 0.000 1.333 60 S CA -1.130 57.360 58.200 0.485 0.000 1.052 60 S CB 0.670 64.207 63.200 0.563 0.000 0.884 60 S HN 0.465 nan 8.310 nan 0.000 0.506 61 P HA -0.068 nan 4.420 nan 0.000 0.218 61 P C 0.750 178.102 177.300 0.088 0.000 1.148 61 P CA 0.997 64.198 63.100 0.168 0.000 0.822 61 P CB 0.003 31.787 31.700 0.141 0.000 0.784 62 N N -1.575 117.164 118.700 0.065 0.000 2.453 62 N HA -0.044 4.697 4.740 0.002 0.000 0.183 62 N C 0.777 176.037 175.510 -0.416 0.000 1.041 62 N CA 0.932 53.876 53.050 -0.177 0.000 0.900 62 N CB -0.455 37.873 38.487 -0.265 0.000 0.961 62 N HN 0.269 nan 8.380 nan 0.000 0.443 63 F N 0.400 120.388 119.950 0.063 0.000 2.706 63 F HA 0.284 4.812 4.527 0.002 0.000 0.313 63 F C 0.768 176.539 175.800 -0.049 0.000 1.096 63 F CA -0.534 57.482 58.000 0.028 0.000 1.219 63 F CB 0.401 39.432 39.000 0.052 0.000 1.051 63 F HN -0.336 nan 8.300 nan 0.000 0.568 64 K N 0.731 121.166 120.400 0.058 0.000 2.491 64 K HA 0.178 4.499 4.320 0.002 0.000 0.279 64 K C 1.319 177.843 176.600 -0.127 0.000 1.026 64 K CA 1.128 57.344 56.287 -0.117 0.000 1.070 64 K CB 0.082 32.553 32.500 -0.048 0.000 0.887 64 K HN 0.445 nan 8.250 nan 0.000 0.481 65 G N 2.891 111.566 108.800 -0.208 0.000 2.189 65 G HA2 -0.359 3.602 3.960 0.002 0.000 0.267 65 G HA3 -0.359 3.602 3.960 0.002 0.000 0.267 65 G C 0.898 175.747 174.900 -0.087 0.000 0.975 65 G CA 1.165 46.184 45.100 -0.136 0.000 0.644 65 G HN 0.650 nan 8.290 nan 0.000 0.537 66 K N 0.435 120.807 120.400 -0.048 0.000 2.262 66 K HA 0.695 5.016 4.320 0.002 0.000 0.200 66 K C 1.254 177.858 176.600 0.006 0.000 1.058 66 K CA 1.459 57.752 56.287 0.010 0.000 0.974 66 K CB 0.124 32.673 32.500 0.082 0.000 0.910 66 K HN 0.999 nan 8.250 nan 0.000 0.484 67 A N 0.230 123.060 122.820 0.017 0.000 2.337 67 A HA 0.658 4.980 4.320 0.002 0.000 0.329 67 A C -1.054 176.505 177.584 -0.043 0.000 1.146 67 A CA -0.581 51.443 52.037 -0.021 0.000 0.800 67 A CB 1.389 20.404 19.000 0.025 0.000 1.220 67 A HN 0.209 nan 8.150 nan 0.000 0.472 68 T N 2.699 117.231 114.554 -0.037 0.000 2.881 68 T HA 0.507 4.858 4.350 0.002 0.000 0.291 68 T C -0.640 174.079 174.700 0.031 0.000 0.990 68 T CA -0.207 61.917 62.100 0.040 0.000 0.976 68 T CB 0.648 69.497 68.868 -0.031 0.000 0.970 68 T HN 0.476 nan 8.240 nan 0.000 0.438 69 L N 3.952 125.259 121.223 0.141 0.000 2.295 69 L HA 0.722 5.064 4.340 0.002 0.000 0.285 69 L C 0.703 177.631 176.870 0.097 0.000 1.035 69 L CA -0.731 54.131 54.840 0.037 0.000 0.806 69 L CB 1.331 43.380 42.059 -0.016 0.000 1.214 69 L HN 0.754 nan 8.230 nan 0.000 0.426 70 T N -0.243 114.392 114.554 0.136 0.000 2.887 70 T HA 0.792 5.143 4.350 0.002 0.000 0.292 70 T C -0.411 174.466 174.700 0.294 0.000 1.087 70 T CA -0.792 61.412 62.100 0.174 0.000 1.009 70 T CB 2.144 71.085 68.868 0.121 0.000 1.203 70 T HN 0.414 nan 8.240 nan 0.000 0.518 71 V N -1.792 118.296 119.914 0.290 0.000 3.001 71 V HA 0.844 4.966 4.120 0.002 0.000 0.314 71 V C -1.580 174.723 176.094 0.348 0.000 1.099 71 V CA -0.928 61.609 62.300 0.395 0.000 0.989 71 V CB 2.006 34.085 31.823 0.426 0.000 1.040 71 V HN 1.015 nan 8.190 nan 0.000 0.434 72 D N 1.320 121.932 120.400 0.355 0.000 2.454 72 D HA 0.400 5.041 4.640 0.002 0.000 0.247 72 D C 0.693 177.097 176.300 0.174 0.000 1.129 72 D CA -0.414 53.727 54.000 0.235 0.000 0.877 72 D CB 1.820 42.776 40.800 0.260 0.000 1.082 72 D HN 0.648 nan 8.370 nan 0.000 0.537 73 K N 0.910 121.444 120.400 0.223 0.000 2.097 73 K HA -0.125 4.196 4.320 0.002 0.000 0.206 73 K C 1.847 178.506 176.600 0.099 0.000 1.049 73 K CA 1.359 57.799 56.287 0.255 0.000 0.933 73 K CB 0.083 32.708 32.500 0.208 0.000 0.717 73 K HN 0.440 nan 8.250 nan 0.000 0.442 74 S N 0.661 116.395 115.700 0.057 0.000 2.423 74 S HA -0.100 4.372 4.470 0.002 0.000 0.231 74 S C 1.804 176.385 174.600 -0.032 0.000 1.014 74 S CA 1.387 59.597 58.200 0.016 0.000 0.965 74 S CB -0.155 63.058 63.200 0.022 0.000 0.785 74 S HN 0.256 nan 8.310 nan 0.000 0.495 75 S N -0.247 115.414 115.700 -0.066 0.000 2.568 75 S HA 0.378 4.850 4.470 0.002 0.000 0.232 75 S C 0.446 174.872 174.600 -0.290 0.000 0.975 75 S CA 0.097 58.224 58.200 -0.122 0.000 0.949 75 S CB -0.360 62.804 63.200 -0.061 0.000 0.829 75 S HN 0.369 nan 8.310 nan 0.000 0.479 76 S N 1.248 116.682 115.700 -0.443 0.000 3.491 76 S HA -0.132 4.340 4.470 0.002 0.000 0.371 76 S C 0.000 173.802 174.600 -1.331 0.000 0.980 76 S CA 1.078 58.636 58.200 -1.070 0.000 1.204 76 S CB -1.977 60.843 63.200 -0.633 0.000 0.915 76 S HN 0.794 nan 8.310 nan 0.000 0.482 77 T N 1.410 115.395 114.554 -0.948 0.000 2.841 77 T HA 0.711 5.062 4.350 0.002 0.000 0.283 77 T C 0.067 174.583 174.700 -0.308 0.000 1.000 77 T CA 0.046 61.801 62.100 -0.576 0.000 0.977 77 T CB 1.857 70.474 68.868 -0.419 0.000 0.979 77 T HN 0.496 nan 8.240 nan 0.000 0.446 78 A N 2.785 125.520 122.820 -0.143 0.000 2.325 78 A HA 0.854 5.175 4.320 0.002 0.000 0.333 78 A C -1.551 176.030 177.584 -0.005 0.000 1.155 78 A CA -0.582 51.554 52.037 0.166 0.000 0.814 78 A CB 0.641 19.876 19.000 0.392 0.000 1.206 78 A HN 0.811 nan 8.150 nan 0.000 0.482 79 Y N -0.062 120.420 120.300 0.303 0.000 2.512 79 Y HA 0.640 5.191 4.550 0.002 0.000 0.348 79 Y C -0.055 175.700 175.900 -0.243 0.000 0.990 79 Y CA -0.580 57.566 58.100 0.077 0.000 1.033 79 Y CB 2.462 40.925 38.460 0.005 0.000 1.259 79 Y HN 0.711 nan 8.280 nan 0.000 0.461 80 M N 3.150 122.446 119.600 -0.507 0.000 2.151 80 M HA 0.393 4.875 4.480 0.002 0.000 0.290 80 M C -1.908 174.124 176.300 -0.446 0.000 0.965 80 M CA -0.469 54.372 55.300 -0.765 0.000 0.930 80 M CB 1.218 32.818 32.600 -1.668 0.000 1.560 80 M HN 0.794 nan 8.290 nan 0.000 0.438 81 D N 3.778 124.012 120.400 -0.277 0.000 2.340 81 D HA 0.818 5.459 4.640 0.002 0.000 0.251 81 D C -1.410 174.762 176.300 -0.213 0.000 1.080 81 D CA 0.070 53.946 54.000 -0.206 0.000 0.971 81 D CB 1.170 41.889 40.800 -0.134 0.000 1.137 81 D HN 0.671 nan 8.370 nan 0.000 0.475 82 L N 0.769 121.995 121.223 0.005 0.000 2.765 82 L HA 0.336 4.678 4.340 0.002 0.000 0.254 82 L C -0.935 175.953 176.870 0.031 0.000 0.939 82 L CA -0.666 54.187 54.840 0.022 0.000 0.949 82 L CB 1.661 43.731 42.059 0.019 0.000 1.521 82 L HN 0.584 nan 8.230 nan 0.000 0.434 83 S N -1.100 114.628 115.700 0.047 0.000 2.732 83 S HA 0.482 4.954 4.470 0.002 0.000 0.293 83 S C 0.757 175.398 174.600 0.067 0.000 1.159 83 S CA 0.078 58.306 58.200 0.047 0.000 0.847 83 S CB 1.637 64.858 63.200 0.035 0.000 1.169 83 S HN 0.761 nan 8.310 nan 0.000 0.501 84 S N -0.220 115.518 115.700 0.063 0.000 2.442 84 S HA -0.091 4.380 4.470 0.002 0.000 0.236 84 S C 1.284 175.933 174.600 0.081 0.000 1.007 84 S CA 1.180 59.425 58.200 0.076 0.000 0.965 84 S CB -0.846 62.392 63.200 0.064 0.000 0.773 84 S HN 0.755 nan 8.310 nan 0.000 0.504 85 E N 1.027 121.269 120.200 0.071 0.000 2.267 85 E HA -0.146 4.205 4.350 0.002 0.000 0.197 85 E C 0.795 177.464 176.600 0.115 0.000 0.998 85 E CA 1.199 57.644 56.400 0.075 0.000 0.830 85 E CB -0.082 29.651 29.700 0.053 0.000 0.751 85 E HN 0.633 nan 8.360 nan 0.000 0.491 86 D N -0.100 120.384 120.400 0.141 0.000 2.350 86 D HA 0.018 4.660 4.640 0.002 0.000 0.213 86 D C 0.017 176.470 176.300 0.256 0.000 1.031 86 D CA 0.209 54.346 54.000 0.229 0.000 0.861 86 D CB 0.334 41.250 40.800 0.194 0.000 0.926 86 D HN -0.114 nan 8.370 nan 0.000 0.520 87 S N 0.818 116.619 115.700 0.167 0.000 2.481 87 S HA 0.438 4.910 4.470 0.002 0.000 0.282 87 S C 0.269 174.925 174.600 0.093 0.000 1.243 87 S CA -0.233 58.055 58.200 0.147 0.000 1.078 87 S CB 0.772 64.044 63.200 0.120 0.000 0.916 87 S HN 0.349 nan 8.310 nan 0.000 0.495 88 A N 3.320 126.178 122.820 0.063 0.000 2.544 88 A HA 0.588 4.910 4.320 0.002 0.000 0.291 88 A C -1.221 176.234 177.584 -0.214 0.000 1.055 88 A CA -0.746 51.203 52.037 -0.146 0.000 0.651 88 A CB 0.598 19.364 19.000 -0.389 0.000 1.296 88 A HN 0.497 nan 8.150 nan 0.000 0.431 89 V N 0.830 120.546 119.914 -0.330 0.000 2.465 89 V HA 0.467 4.589 4.120 0.002 0.000 0.279 89 V C -1.144 174.556 176.094 -0.656 0.000 1.045 89 V CA 0.040 62.101 62.300 -0.399 0.000 0.938 89 V CB 0.710 32.272 31.823 -0.434 0.000 0.986 89 V HN 0.655 nan 8.190 nan 0.000 0.467 90 Y N 4.232 124.350 120.300 -0.304 0.000 2.328 90 Y HA 0.610 5.161 4.550 0.002 0.000 0.333 90 Y C -0.298 175.504 175.900 -0.163 0.000 0.958 90 Y CA -0.614 57.413 58.100 -0.123 0.000 1.167 90 Y CB 1.312 39.803 38.460 0.052 0.000 1.151 90 Y HN 0.488 nan 8.280 nan 0.000 0.470 91 F N 2.565 122.674 119.950 0.265 0.000 2.422 91 F HA 0.542 5.071 4.527 0.002 0.000 0.333 91 F C 0.432 176.189 175.800 -0.071 0.000 1.095 91 F CA -1.256 56.834 58.000 0.150 0.000 1.038 91 F CB 0.891 40.049 39.000 0.263 0.000 1.156 91 F HN 0.508 nan 8.300 nan 0.000 0.483 92 c N 1.374 119.848 118.600 -0.211 0.000 2.365 92 c HA 0.994 5.565 4.570 0.002 0.000 0.349 92 c C -0.220 173.575 174.090 -0.492 0.000 1.191 92 c CA -0.685 55.176 56.329 -0.780 0.000 2.114 92 c CB 0.284 41.996 42.510 -1.330 0.000 2.367 92 c HN 1.105 nan 8.230 nan 0.000 0.530 93 A N 2.726 125.191 122.820 -0.592 0.000 2.574 93 A HA 0.791 5.113 4.320 0.002 0.000 0.297 93 A C -0.800 176.614 177.584 -0.284 0.000 1.062 93 A CA -0.613 51.026 52.037 -0.663 0.000 0.686 93 A CB 1.125 19.202 19.000 -1.539 0.000 1.285 93 A HN 1.055 nan 8.150 nan 0.000 0.403 94 R N 2.142 122.511 120.500 -0.219 0.000 2.312 94 R HA 0.536 4.878 4.340 0.002 0.000 0.311 94 R C -0.861 175.420 176.300 -0.032 0.000 1.004 94 R CA -0.594 55.454 56.100 -0.085 0.000 0.902 94 R CB 0.526 30.679 30.300 -0.245 0.000 1.073 94 R HN 0.632 nan 8.270 nan 0.000 0.457 95 I N 4.590 125.160 120.570 -0.000 0.000 2.396 95 I HA 0.026 4.197 4.170 0.002 0.000 0.292 95 I C -0.229 175.862 176.117 -0.044 0.000 0.999 95 I CA -0.507 60.682 61.300 -0.184 0.000 1.310 95 I CB 1.000 38.802 38.000 -0.330 0.000 1.404 95 I HN 0.667 nan 8.210 nan 0.000 0.496 96 Y N 8.329 128.534 120.300 -0.158 0.000 2.674 96 Y HA 0.054 4.605 4.550 0.002 0.000 0.354 96 Y C 1.119 176.919 175.900 -0.166 0.000 1.089 96 Y CA 0.596 58.622 58.100 -0.124 0.000 1.444 96 Y CB -0.453 37.931 38.460 -0.127 0.000 1.187 96 Y HN 0.598 nan 8.280 nan 0.000 0.523 97 H N 2.945 121.577 119.070 -0.730 0.000 1.452 97 H HA -0.405 4.152 4.556 0.002 0.000 0.090 97 H C 0.113 175.004 175.328 -0.729 0.000 0.989 97 H CA 2.087 57.571 56.048 -0.941 0.000 1.901 97 H CB -1.306 27.866 29.762 -0.983 0.000 2.257 97 H HN 0.800 nan 8.280 nan 0.000 0.961 98 Y N 1.058 121.336 120.300 -0.037 0.000 2.681 98 Y HA 0.149 4.701 4.550 0.002 0.000 0.267 98 Y C 1.169 177.050 175.900 -0.031 0.000 1.166 98 Y CA -0.399 57.672 58.100 -0.049 0.000 1.209 98 Y CB 0.540 38.963 38.460 -0.061 0.000 1.161 98 Y HN 0.225 nan 8.280 nan 0.000 0.534 99 D N 0.387 120.845 120.400 0.096 0.000 2.278 99 D HA 0.002 4.643 4.640 0.002 0.000 0.228 99 D C -0.191 176.097 176.300 -0.020 0.000 1.020 99 D CA 1.091 55.140 54.000 0.082 0.000 0.922 99 D CB -0.083 40.822 40.800 0.175 0.000 1.051 99 D HN 0.017 nan 8.370 nan 0.000 0.452 100 F N 2.109 122.040 119.950 -0.032 0.000 2.303 100 F HA 0.172 4.700 4.527 0.002 0.000 0.368 100 F C 1.043 176.852 175.800 0.015 0.000 1.105 100 F CA -0.848 57.071 58.000 -0.135 0.000 1.153 100 F CB 0.956 39.789 39.000 -0.277 0.000 1.362 100 F HN -0.123 nan 8.300 nan 0.000 0.511 101 D N 0.658 121.103 120.400 0.075 0.000 2.240 101 D HA -0.000 4.641 4.640 0.002 0.000 0.206 101 D C 0.203 176.560 176.300 0.095 0.000 0.963 101 D CA 0.806 54.851 54.000 0.075 0.000 0.863 101 D CB 0.149 40.941 40.800 -0.012 0.000 0.973 101 D HN 0.160 nan 8.370 nan 0.000 0.501 102 V N 0.281 120.189 119.914 -0.010 0.000 2.588 102 V HA 0.416 4.538 4.120 0.002 0.000 0.304 102 V C -1.315 174.731 176.094 -0.080 0.000 1.042 102 V CA -0.979 61.328 62.300 0.013 0.000 0.877 102 V CB 1.832 33.595 31.823 -0.099 0.000 0.996 102 V HN 0.042 nan 8.190 nan 0.000 0.425 103 W N 1.790 123.048 121.300 -0.070 0.000 2.689 103 W HA 0.753 5.414 4.660 0.002 0.000 0.340 103 W C 0.660 177.156 176.519 -0.040 0.000 1.060 103 W CA -0.451 56.844 57.345 -0.083 0.000 1.218 103 W CB 1.786 31.153 29.460 -0.155 0.000 1.410 103 W HN 0.791 nan 8.180 nan 0.000 0.528 104 G N 0.388 109.305 108.800 0.195 0.000 2.599 104 G HA2 0.435 4.396 3.960 0.002 0.000 0.264 104 G HA3 0.435 4.396 3.960 0.002 0.000 0.264 104 G C 0.636 175.720 174.900 0.307 0.000 1.200 104 G CA -0.105 45.098 45.100 0.171 0.000 0.896 104 G HN 0.726 nan 8.290 nan 0.000 0.536 105 A N -0.747 122.204 122.820 0.217 0.000 2.168 105 A HA 0.509 4.831 4.320 0.002 0.000 0.215 105 A C 1.524 179.276 177.584 0.281 0.000 1.152 105 A CA 1.482 53.657 52.037 0.230 0.000 0.716 105 A CB -0.913 18.156 19.000 0.116 0.000 0.794 105 A HN 2.572 nan 8.150 nan 0.000 0.465 106 G N -2.511 106.414 108.800 0.208 0.000 2.692 106 G HA2 0.084 4.045 3.960 0.002 0.000 0.686 106 G HA3 0.084 4.045 3.960 0.002 0.000 0.686 106 G C -0.470 174.382 174.900 -0.080 0.000 1.243 106 G CA -0.339 44.672 45.100 -0.147 0.000 0.782 106 G HN 0.639 nan 8.290 nan 0.000 0.625 107 T N 1.167 115.677 114.554 -0.072 0.000 2.815 107 T HA 0.715 5.066 4.350 0.002 0.000 0.289 107 T C 0.544 175.259 174.700 0.026 0.000 1.000 107 T CA 0.551 62.663 62.100 0.021 0.000 0.958 107 T CB 1.503 70.433 68.868 0.105 0.000 0.944 107 T HN 1.822 nan 8.240 nan 0.000 0.442 108 A N 3.708 126.526 122.820 -0.003 0.000 2.347 108 A HA 0.585 4.906 4.320 0.002 0.000 0.287 108 A C 0.046 177.664 177.584 0.056 0.000 1.199 108 A CA -0.396 51.645 52.037 0.006 0.000 0.851 108 A CB -0.001 18.981 19.000 -0.031 0.000 1.118 108 A HN 0.683 nan 8.150 nan 0.000 0.525 109 V N 3.603 123.599 119.914 0.137 0.000 2.370 109 V HA 0.372 4.494 4.120 0.002 0.000 0.283 109 V C 0.313 176.476 176.094 0.115 0.000 1.023 109 V CA -0.245 62.133 62.300 0.129 0.000 0.857 109 V CB 1.466 33.401 31.823 0.186 0.000 0.985 109 V HN 0.875 nan 8.190 nan 0.000 0.443 110 T N 4.796 119.393 114.554 0.072 0.000 2.758 110 T HA 0.488 4.840 4.350 0.002 0.000 0.285 110 T C -0.225 174.542 174.700 0.112 0.000 0.981 110 T CA -0.312 61.842 62.100 0.089 0.000 0.965 110 T CB 1.416 70.306 68.868 0.037 0.000 0.927 110 T HN 0.343 nan 8.240 nan 0.000 0.448 111 V N 3.509 123.501 119.914 0.130 0.000 2.328 111 V HA 0.733 4.854 4.120 0.002 0.000 0.278 111 V C 0.102 176.282 176.094 0.142 0.000 1.021 111 V CA -0.378 61.993 62.300 0.118 0.000 0.838 111 V CB 1.051 32.932 31.823 0.096 0.000 0.999 111 V HN 0.923 nan 8.190 nan 0.000 0.447 112 S N 2.826 118.621 115.700 0.157 0.000 2.552 112 S HA 0.362 4.834 4.470 0.002 0.000 0.272 112 S C 0.640 175.304 174.600 0.107 0.000 1.150 112 S CA -0.231 58.064 58.200 0.158 0.000 0.849 112 S CB 2.269 65.656 63.200 0.311 0.000 1.113 112 S HN 0.555 nan 8.310 nan 0.000 0.458 113 S N 1.626 117.347 115.700 0.036 0.000 2.527 113 S HA 0.290 4.761 4.470 0.002 0.000 0.222 113 S C 0.924 175.500 174.600 -0.040 0.000 0.985 113 S CA 0.460 58.663 58.200 0.004 0.000 0.921 113 S CB -0.211 62.979 63.200 -0.018 0.000 0.772 113 S HN 0.944 nan 8.310 nan 0.000 0.529 114 A N 2.708 125.448 122.820 -0.133 0.000 2.386 114 A HA 0.359 4.680 4.320 0.002 0.000 0.248 114 A C 0.416 177.901 177.584 -0.165 0.000 1.082 114 A CA -0.482 51.356 52.037 -0.332 0.000 0.789 114 A CB 0.142 18.611 19.000 -0.886 0.000 1.025 114 A HN 0.494 nan 8.150 nan 0.000 0.490 115 K N 1.189 121.516 120.400 -0.122 0.000 2.143 115 K HA 0.429 4.750 4.320 0.002 0.000 0.272 115 K C -0.569 176.152 176.600 0.203 0.000 1.001 115 K CA -0.336 55.983 56.287 0.054 0.000 0.915 115 K CB 0.631 33.146 32.500 0.025 0.000 1.047 115 K HN 0.415 nan 8.250 nan 0.000 0.458 116 T N 2.685 117.403 114.554 0.274 0.000 2.902 116 T HA 0.067 4.418 4.350 0.002 0.000 0.301 116 T C -0.506 174.351 174.700 0.262 0.000 1.012 116 T CA 0.236 62.536 62.100 0.334 0.000 1.151 116 T CB 0.288 69.292 68.868 0.225 0.000 0.946 116 T HN 0.628 nan 8.240 nan 0.000 0.542 117 T N 2.509 117.254 114.554 0.319 0.000 2.921 117 T HA 0.613 4.965 4.350 0.002 0.000 0.297 117 T C -0.102 174.718 174.700 0.199 0.000 1.013 117 T CA -0.746 61.482 62.100 0.213 0.000 0.990 117 T CB 1.598 70.566 68.868 0.165 0.000 1.023 117 T HN 0.726 nan 8.240 nan 0.000 0.447 118 A N 4.633 127.536 122.820 0.140 0.000 2.371 118 A HA 0.690 5.011 4.320 0.002 0.000 0.257 118 A C -2.194 175.394 177.584 0.007 0.000 1.089 118 A CA -1.276 50.812 52.037 0.084 0.000 0.794 118 A CB -0.233 18.815 19.000 0.080 0.000 1.029 118 A HN 0.548 nan 8.150 nan 0.000 0.488 119 P HA 0.244 nan 4.420 nan 0.000 0.276 119 P C -0.537 176.696 177.300 -0.112 0.000 1.244 119 P CA -0.240 62.823 63.100 -0.061 0.000 0.801 119 P CB 1.034 32.615 31.700 -0.197 0.000 1.006 120 S N 0.250 115.850 115.700 -0.167 0.000 2.508 120 S HA 0.410 4.881 4.470 0.002 0.000 0.284 120 S C -0.095 174.136 174.600 -0.615 0.000 1.192 120 S CA -0.581 57.384 58.200 -0.391 0.000 1.070 120 S CB 0.768 63.714 63.200 -0.425 0.000 1.004 120 S HN 0.215 nan 8.310 nan 0.000 0.493 121 V N 4.105 123.652 119.914 -0.612 0.000 2.444 121 V HA 0.429 4.550 4.120 0.002 0.000 0.294 121 V C -1.550 174.311 176.094 -0.389 0.000 1.022 121 V CA -0.673 61.365 62.300 -0.437 0.000 0.850 121 V CB 0.682 32.363 31.823 -0.237 0.000 0.992 121 V HN 0.792 nan 8.190 nan 0.000 0.426 122 Y N 5.991 126.294 120.300 0.005 0.000 2.350 122 Y HA 0.575 5.126 4.550 0.002 0.000 0.338 122 Y C -2.278 173.640 175.900 0.029 0.000 0.961 122 Y CA -3.373 54.739 58.100 0.021 0.000 1.100 122 Y CB 2.014 40.492 38.460 0.029 0.000 1.179 122 Y HN 0.417 nan 8.280 nan 0.000 0.454 123 P HA 0.264 nan 4.420 nan 0.000 0.280 123 P C -0.894 176.498 177.300 0.153 0.000 1.244 123 P CA -0.176 63.019 63.100 0.158 0.000 0.784 123 P CB 1.426 33.215 31.700 0.148 0.000 0.913 124 L N 2.384 123.692 121.223 0.143 0.000 2.337 124 L HA 0.552 4.893 4.340 0.002 0.000 0.269 124 L C 0.675 177.572 176.870 0.045 0.000 1.018 124 L CA -0.792 54.106 54.840 0.097 0.000 0.876 124 L CB 1.158 43.278 42.059 0.101 0.000 1.236 124 L HN 0.359 nan 8.230 nan 0.000 0.436 125 A N 4.496 127.348 122.820 0.053 0.000 2.271 125 A HA 0.823 5.144 4.320 0.002 0.000 0.288 125 A C -2.328 175.269 177.584 0.021 0.000 1.094 125 A CA -1.315 50.738 52.037 0.026 0.000 0.828 125 A CB 0.148 19.255 19.000 0.178 0.000 1.091 125 A HN 0.392 nan 8.150 nan 0.000 0.493 126 P HA 0.222 nan 4.420 nan 0.000 0.271 126 P C -0.350 176.989 177.300 0.065 0.000 1.233 126 P CA -0.390 62.729 63.100 0.032 0.000 0.789 126 P CB 0.234 31.969 31.700 0.058 0.000 0.951 127 V N 1.123 121.064 119.914 0.045 0.000 2.843 127 V HA -0.161 3.960 4.120 0.002 0.000 0.305 127 V C 1.173 177.303 176.094 0.059 0.000 1.120 127 V CA 0.118 62.444 62.300 0.044 0.000 1.254 127 V CB -0.171 31.670 31.823 0.030 0.000 0.901 127 V HN 0.792 nan 8.190 nan 0.000 0.503 128 C N 5.341 124.673 119.300 0.053 0.000 2.563 128 C HA 0.484 4.946 4.460 0.002 0.000 0.411 128 C C 1.048 176.066 174.990 0.046 0.000 1.386 128 C CA 1.129 60.179 59.018 0.053 0.000 1.703 128 C CB -1.857 25.906 27.740 0.038 0.000 2.596 128 C HN 1.570 nan 8.230 nan 0.000 0.605 129 G N 5.241 114.069 108.800 0.048 0.000 2.434 129 G HA2 -0.004 3.958 3.960 0.002 0.000 0.671 129 G HA3 -0.004 3.958 3.960 0.002 0.000 0.671 129 G C -1.286 173.639 174.900 0.041 0.000 1.280 129 G CA -0.502 44.620 45.100 0.037 0.000 0.975 129 G HN 0.759 nan 8.290 nan 0.000 0.510 130 D N 0.669 121.088 120.400 0.030 0.000 2.450 130 D HA 0.438 5.079 4.640 0.002 0.000 0.247 130 D C 0.647 176.970 176.300 0.038 0.000 1.162 130 D CA 1.067 55.084 54.000 0.029 0.000 0.879 130 D CB 1.354 42.166 40.800 0.020 0.000 1.163 130 D HN 0.559 nan 8.370 nan 0.000 0.472 131 T N -0.210 114.372 114.554 0.047 0.000 2.859 131 T HA 0.395 4.746 4.350 0.002 0.000 0.281 131 T C 0.908 175.631 174.700 0.038 0.000 1.005 131 T CA -0.612 61.517 62.100 0.049 0.000 1.025 131 T CB 0.816 69.727 68.868 0.073 0.000 0.977 131 T HN 0.406 nan 8.240 nan 0.000 0.458 132 T N 0.875 115.447 114.554 0.031 0.000 3.043 132 T HA 0.396 4.747 4.350 0.002 0.000 0.272 132 T C 0.960 175.673 174.700 0.022 0.000 0.990 132 T CA -0.092 62.022 62.100 0.023 0.000 0.897 132 T CB 0.076 68.954 68.868 0.018 0.000 1.111 132 T HN 0.690 nan 8.240 nan 0.000 0.529 133 G N 1.317 110.132 108.800 0.025 0.000 2.572 133 G HA2 0.407 4.368 3.960 0.002 0.000 0.261 133 G HA3 0.407 4.368 3.960 0.002 0.000 0.261 133 G C 1.005 175.919 174.900 0.024 0.000 1.197 133 G CA -0.007 45.106 45.100 0.021 0.000 0.870 133 G HN 0.323 nan 8.290 nan 0.000 0.548 134 S N -0.725 114.986 115.700 0.018 0.000 2.453 134 S HA 0.097 4.569 4.470 0.002 0.000 0.231 134 S C 1.116 175.728 174.600 0.020 0.000 1.005 134 S CA 0.632 58.843 58.200 0.018 0.000 0.949 134 S CB 0.041 63.248 63.200 0.012 0.000 0.774 134 S HN 0.357 nan 8.310 nan 0.000 0.510 135 S N -0.153 115.557 115.700 0.017 0.000 2.638 135 S HA 0.773 5.244 4.470 0.002 0.000 0.302 135 S C -1.125 173.484 174.600 0.015 0.000 1.096 135 S CA -0.645 57.562 58.200 0.012 0.000 0.953 135 S CB 2.103 65.301 63.200 -0.003 0.000 1.107 135 S HN 0.249 nan 8.310 nan 0.000 0.503 136 V N 1.528 121.443 119.914 0.001 0.000 2.841 136 V HA 0.676 4.797 4.120 0.002 0.000 0.310 136 V C -1.038 174.995 176.094 -0.102 0.000 1.090 136 V CA -0.185 62.105 62.300 -0.016 0.000 0.930 136 V CB 2.386 34.244 31.823 0.057 0.000 1.014 136 V HN 0.925 nan 8.190 nan 0.000 0.425 137 T N 7.370 121.851 114.554 -0.122 0.000 2.807 137 T HA 0.675 5.026 4.350 0.002 0.000 0.279 137 T C -0.573 173.985 174.700 -0.236 0.000 0.993 137 T CA -0.226 61.777 62.100 -0.162 0.000 0.970 137 T CB 1.001 69.825 68.868 -0.073 0.000 0.950 137 T HN 0.511 nan 8.240 nan 0.000 0.441 138 L N 1.627 122.648 121.223 -0.338 0.000 2.286 138 L HA 0.978 5.319 4.340 0.002 0.000 0.265 138 L C 0.636 177.421 176.870 -0.141 0.000 1.012 138 L CA -1.092 53.545 54.840 -0.337 0.000 0.818 138 L CB 1.921 43.637 42.059 -0.571 0.000 1.337 138 L HN 0.767 nan 8.230 nan 0.000 0.438 139 G N -1.025 107.818 108.800 0.072 0.000 2.708 139 G HA2 0.577 4.538 3.960 0.002 0.000 0.289 139 G HA3 0.577 4.538 3.960 0.002 0.000 0.289 139 G C -2.221 172.931 174.900 0.419 0.000 1.416 139 G CA -0.423 44.851 45.100 0.289 0.000 0.829 139 G HN 0.667 nan 8.290 nan 0.000 0.480 140 c N 0.226 119.035 118.600 0.350 0.000 2.701 140 c HA 0.738 5.309 4.570 0.002 0.000 0.336 140 c C -1.428 172.740 174.090 0.131 0.000 1.123 140 c CA -0.691 55.731 56.329 0.155 0.000 1.326 140 c CB 0.429 42.869 42.510 -0.117 0.000 1.833 140 c HN 0.897 nan 8.230 nan 0.000 0.473 141 L N 6.698 127.994 121.223 0.121 0.000 2.333 141 L HA 0.840 5.181 4.340 0.002 0.000 0.280 141 L C -0.998 175.909 176.870 0.061 0.000 1.004 141 L CA -0.068 54.856 54.840 0.140 0.000 0.820 141 L CB 1.834 44.025 42.059 0.219 0.000 1.247 141 L HN 0.511 nan 8.230 nan 0.000 0.416 142 V N 5.382 125.333 119.914 0.061 0.000 2.349 142 V HA 0.508 4.630 4.120 0.002 0.000 0.284 142 V C -0.266 175.920 176.094 0.153 0.000 1.014 142 V CA -0.636 61.668 62.300 0.007 0.000 0.826 142 V CB 1.106 32.898 31.823 -0.051 0.000 1.009 142 V HN 0.798 nan 8.190 nan 0.000 0.431 143 K N 3.123 123.581 120.400 0.096 0.000 2.316 143 K HA 0.688 5.009 4.320 0.002 0.000 0.251 143 K C 0.620 177.304 176.600 0.140 0.000 0.934 143 K CA 0.186 56.564 56.287 0.151 0.000 0.802 143 K CB 1.847 34.452 32.500 0.176 0.000 1.171 143 K HN 0.910 nan 8.250 nan 0.000 0.426 144 G N 2.822 111.685 108.800 0.105 0.000 2.212 144 G HA2 -0.262 3.699 3.960 0.002 0.000 0.255 144 G HA3 -0.262 3.699 3.960 0.002 0.000 0.255 144 G C -0.802 174.156 174.900 0.096 0.000 1.062 144 G CA 0.812 45.949 45.100 0.061 0.000 0.815 144 G HN 0.659 nan 8.290 nan 0.000 0.497 145 Y N -2.011 118.305 120.300 0.027 0.000 2.567 145 Y HA 0.892 5.444 4.550 0.002 0.000 0.333 145 Y C -0.497 175.547 175.900 0.239 0.000 1.106 145 Y CA -3.085 54.993 58.100 -0.035 0.000 1.157 145 Y CB 1.514 39.742 38.460 -0.388 0.000 1.277 145 Y HN 0.412 nan 8.280 nan 0.000 0.490 146 F N 3.029 123.102 119.950 0.205 0.000 2.650 146 F HA 0.613 5.141 4.527 0.002 0.000 0.310 146 F C -2.921 173.139 175.800 0.434 0.000 1.112 146 F CA -2.154 56.031 58.000 0.308 0.000 0.986 146 F CB 2.347 41.441 39.000 0.157 0.000 1.285 146 F HN 0.460 nan 8.300 nan 0.000 0.440 147 P HA 0.213 nan 4.420 nan 0.000 0.306 147 P C -0.910 176.341 177.300 -0.082 0.000 1.309 147 P CA -0.224 62.421 63.100 -0.758 0.000 0.759 147 P CB 0.988 32.248 31.700 -0.734 0.000 1.314 148 E N 0.122 120.131 120.200 -0.318 0.000 2.392 148 E HA 0.208 4.559 4.350 0.002 0.000 0.259 148 E C -1.766 174.772 176.600 -0.103 0.000 1.108 148 E CA -0.917 55.368 56.400 -0.191 0.000 0.916 148 E CB -0.275 29.192 29.700 -0.388 0.000 0.989 148 E HN 0.425 nan 8.360 nan 0.000 0.432 149 P HA 0.259 nan 4.420 nan 0.000 0.287 149 P C -0.764 176.523 177.300 -0.022 0.000 1.292 149 P CA -0.592 62.476 63.100 -0.052 0.000 0.879 149 P CB 1.298 32.955 31.700 -0.071 0.000 1.214 150 V N -2.591 117.259 119.914 -0.107 0.000 2.919 150 V HA 0.876 4.997 4.120 0.002 0.000 0.316 150 V C -0.315 175.702 176.094 -0.130 0.000 1.077 150 V CA -0.676 61.518 62.300 -0.176 0.000 0.977 150 V CB 1.318 32.889 31.823 -0.420 0.000 1.039 150 V HN 0.771 nan 8.190 nan 0.000 0.441 151 T N 1.957 116.436 114.554 -0.125 0.000 2.792 151 T HA 0.707 5.059 4.350 0.002 0.000 0.280 151 T C -0.809 173.810 174.700 -0.135 0.000 0.990 151 T CA -0.450 61.587 62.100 -0.106 0.000 0.960 151 T CB 1.240 70.058 68.868 -0.084 0.000 0.939 151 T HN 1.004 nan 8.240 nan 0.000 0.439 152 L N 4.143 125.285 121.223 -0.135 0.000 2.313 152 L HA 0.713 5.054 4.340 0.002 0.000 0.283 152 L C 0.505 177.275 176.870 -0.166 0.000 1.013 152 L CA -0.191 54.528 54.840 -0.202 0.000 0.816 152 L CB 1.764 43.699 42.059 -0.206 0.000 1.236 152 L HN 1.132 nan 8.230 nan 0.000 0.419 153 T N -0.230 114.208 114.554 -0.194 0.000 2.804 153 T HA 0.633 4.985 4.350 0.002 0.000 0.272 153 T C -1.022 173.481 174.700 -0.327 0.000 0.986 153 T CA -0.645 61.354 62.100 -0.169 0.000 0.999 153 T CB 1.091 69.931 68.868 -0.046 0.000 1.307 153 T HN 0.533 nan 8.240 nan 0.000 0.586 154 W N -0.300 120.985 121.300 -0.024 0.000 3.032 154 W HA 0.468 5.129 4.660 0.002 0.000 0.335 154 W C -0.477 176.036 176.519 -0.010 0.000 1.154 154 W CA -0.956 56.378 57.345 -0.017 0.000 1.204 154 W CB 0.935 30.379 29.460 -0.028 0.000 1.416 154 W HN 0.790 nan 8.180 nan 0.000 0.521 155 N N 2.392 121.258 118.700 0.277 0.000 2.673 155 N HA -0.155 4.586 4.740 0.002 0.000 0.291 155 N C 0.267 175.829 175.510 0.086 0.000 1.200 155 N CA 1.237 54.374 53.050 0.144 0.000 0.921 155 N CB -0.307 38.255 38.487 0.125 0.000 1.137 155 N HN 0.565 nan 8.380 nan 0.000 0.575 156 S N 0.289 116.018 115.700 0.049 0.000 3.533 156 S HA -0.239 4.233 4.470 0.002 0.000 0.347 156 S C 1.458 176.075 174.600 0.028 0.000 1.101 156 S CA 0.967 59.179 58.200 0.021 0.000 1.009 156 S CB -1.618 61.592 63.200 0.016 0.000 0.916 156 S HN 1.144 nan 8.310 nan 0.000 0.496 157 G N -0.388 108.443 108.800 0.051 0.000 2.195 157 G HA2 -0.342 3.619 3.960 0.002 0.000 0.246 157 G HA3 -0.342 3.619 3.960 0.002 0.000 0.246 157 G C 0.918 175.846 174.900 0.047 0.000 0.984 157 G CA 0.844 45.972 45.100 0.047 0.000 0.633 157 G HN 1.640 nan 8.290 nan 0.000 0.525 158 S N -1.058 114.673 115.700 0.052 0.000 2.481 158 S HA 0.377 4.849 4.470 0.002 0.000 0.231 158 S C 0.933 175.559 174.600 0.042 0.000 0.996 158 S CA 1.167 59.391 58.200 0.041 0.000 0.942 158 S CB 0.295 63.518 63.200 0.039 0.000 0.768 158 S HN 1.073 nan 8.310 nan 0.000 0.520 159 L N 2.712 123.977 121.223 0.070 0.000 2.283 159 L HA 0.565 4.906 4.340 0.002 0.000 0.281 159 L C 0.641 177.538 176.870 0.044 0.000 1.033 159 L CA -0.033 54.834 54.840 0.046 0.000 0.848 159 L CB 1.102 43.198 42.059 0.062 0.000 1.226 159 L HN 0.295 nan 8.230 nan 0.000 0.429 160 S N 0.417 116.116 115.700 -0.002 0.000 2.670 160 S HA 0.162 4.634 4.470 0.002 0.000 0.241 160 S C 0.627 175.185 174.600 -0.070 0.000 1.077 160 S CA 0.329 58.522 58.200 -0.012 0.000 0.899 160 S CB -0.162 63.036 63.200 -0.005 0.000 0.835 160 S HN 0.606 nan 8.310 nan 0.000 0.481 161 S N 1.059 116.712 115.700 -0.079 0.000 2.564 161 S HA 0.554 5.025 4.470 0.002 0.000 0.278 161 S C 1.248 175.754 174.600 -0.156 0.000 1.333 161 S CA 0.270 58.405 58.200 -0.107 0.000 1.048 161 S CB 0.369 63.524 63.200 -0.076 0.000 0.900 161 S HN 1.759 nan 8.310 nan 0.000 0.505 162 G N 0.877 109.556 108.800 -0.202 0.000 2.148 162 G HA2 -0.206 3.755 3.960 0.002 0.000 0.254 162 G HA3 -0.206 3.755 3.960 0.002 0.000 0.254 162 G C -0.055 174.638 174.900 -0.345 0.000 0.981 162 G CA 0.054 45.008 45.100 -0.242 0.000 0.670 162 G HN 1.157 nan 8.290 nan 0.000 0.528 163 V N 0.312 120.001 119.914 -0.375 0.000 2.472 163 V HA 0.647 4.769 4.120 0.002 0.000 0.290 163 V C 0.040 175.845 176.094 -0.481 0.000 1.037 163 V CA -0.656 61.450 62.300 -0.322 0.000 0.908 163 V CB 1.610 33.357 31.823 -0.125 0.000 0.985 163 V HN 0.397 nan 8.190 nan 0.000 0.454 164 H N 1.218 120.212 119.070 -0.126 0.000 2.800 164 H HA 0.458 5.016 4.556 0.002 0.000 0.322 164 H C -0.421 174.656 175.328 -0.418 0.000 0.979 164 H CA -0.356 55.497 56.048 -0.326 0.000 1.277 164 H CB 1.500 31.000 29.762 -0.436 0.000 1.484 164 H HN 0.605 nan 8.280 nan 0.000 0.512 165 T N 4.594 119.010 114.554 -0.231 0.000 2.743 165 T HA 0.235 4.586 4.350 0.002 0.000 0.292 165 T C -0.296 174.269 174.700 -0.225 0.000 0.972 165 T CA -0.584 61.441 62.100 -0.126 0.000 0.967 165 T CB -0.038 68.831 68.868 0.003 0.000 0.926 165 T HN 0.241 nan 8.240 nan 0.000 0.459 166 F N 4.401 124.418 119.950 0.113 0.000 2.427 166 F HA 0.350 4.878 4.527 0.002 0.000 0.352 166 F C -1.688 174.161 175.800 0.082 0.000 1.100 166 F CA -2.518 55.536 58.000 0.089 0.000 1.191 166 F CB 0.064 39.114 39.000 0.083 0.000 1.128 166 F HN 0.333 nan 8.300 nan 0.000 0.533 167 P HA 0.042 nan 4.420 nan 0.000 0.265 167 P C -0.638 176.771 177.300 0.182 0.000 1.187 167 P CA -0.117 63.074 63.100 0.151 0.000 0.766 167 P CB 0.437 32.211 31.700 0.123 0.000 0.820 168 A N 3.009 125.926 122.820 0.162 0.000 2.483 168 A HA 0.325 4.646 4.320 0.002 0.000 0.238 168 A C -0.118 177.618 177.584 0.252 0.000 1.070 168 A CA 0.080 52.245 52.037 0.212 0.000 0.770 168 A CB -0.029 19.057 19.000 0.143 0.000 1.008 168 A HN 0.382 nan 8.150 nan 0.000 0.497 169 V N 2.991 123.055 119.914 0.250 0.000 2.604 169 V HA 0.391 4.513 4.120 0.002 0.000 0.305 169 V C -0.445 175.699 176.094 0.082 0.000 1.043 169 V CA -0.608 61.794 62.300 0.170 0.000 0.888 169 V CB 1.490 33.367 31.823 0.090 0.000 0.995 169 V HN 0.825 nan 8.190 nan 0.000 0.429 170 L N 4.289 125.478 121.223 -0.057 0.000 2.275 170 L HA 0.654 4.996 4.340 0.002 0.000 0.288 170 L C -0.342 176.405 176.870 -0.205 0.000 1.046 170 L CA 0.435 55.052 54.840 -0.371 0.000 0.805 170 L CB 1.256 43.051 42.059 -0.440 0.000 1.193 170 L HN 0.859 nan 8.230 nan 0.000 0.426 171 Q N 3.045 122.715 119.800 -0.216 0.000 2.263 171 Q HA 0.407 4.748 4.340 0.002 0.000 0.262 171 Q C -0.422 175.490 176.000 -0.148 0.000 0.984 171 Q CA -0.288 55.434 55.803 -0.136 0.000 0.813 171 Q CB 1.520 30.207 28.738 -0.085 0.000 1.299 171 Q HN 0.737 nan 8.270 nan 0.000 0.428 172 S N 4.142 119.763 115.700 -0.132 0.000 3.631 172 S HA -0.172 4.299 4.470 0.002 0.000 0.366 172 S C -0.366 174.127 174.600 -0.179 0.000 0.993 172 S CA 1.133 59.256 58.200 -0.129 0.000 1.167 172 S CB -1.166 61.979 63.200 -0.092 0.000 0.909 172 S HN 1.014 nan 8.310 nan 0.000 0.478 173 D N -1.695 118.557 120.400 -0.246 0.000 3.077 173 D HA -0.187 4.454 4.640 0.002 0.000 0.212 173 D C -0.180 175.911 176.300 -0.349 0.000 1.125 173 D CA 1.555 55.327 54.000 -0.380 0.000 0.970 173 D CB -1.127 39.432 40.800 -0.401 0.000 1.110 173 D HN 0.647 nan 8.370 nan 0.000 0.419 174 L N 0.110 121.177 121.223 -0.260 0.000 2.408 174 L HA 0.449 4.791 4.340 0.002 0.000 0.268 174 L C -0.138 176.542 176.870 -0.318 0.000 0.986 174 L CA -1.020 53.708 54.840 -0.186 0.000 0.820 174 L CB 1.457 43.454 42.059 -0.103 0.000 1.303 174 L HN -0.216 nan 8.230 nan 0.000 0.411 175 Y N 0.628 120.721 120.300 -0.345 0.000 2.335 175 Y HA 0.480 5.031 4.550 0.002 0.000 0.323 175 Y C 0.539 176.179 175.900 -0.434 0.000 1.224 175 Y CA -0.134 57.662 58.100 -0.507 0.000 1.241 175 Y CB 1.849 39.715 38.460 -0.989 0.000 1.235 175 Y HN 0.393 nan 8.280 nan 0.000 0.492 176 T N 4.109 118.681 114.554 0.030 0.000 2.886 176 T HA 0.610 4.961 4.350 0.002 0.000 0.292 176 T C -1.514 173.322 174.700 0.226 0.000 1.012 176 T CA -0.690 61.496 62.100 0.143 0.000 0.982 176 T CB 1.216 70.141 68.868 0.095 0.000 1.018 176 T HN 0.551 nan 8.240 nan 0.000 0.451 177 L N 2.388 123.781 121.223 0.284 0.000 2.393 177 L HA 0.897 5.239 4.340 0.002 0.000 0.260 177 L C -0.842 176.153 176.870 0.207 0.000 1.002 177 L CA -0.371 54.620 54.840 0.252 0.000 0.818 177 L CB 2.049 44.269 42.059 0.268 0.000 1.369 177 L HN 0.820 nan 8.230 nan 0.000 0.412 178 S N 1.492 117.343 115.700 0.251 0.000 2.618 178 S HA 0.831 5.302 4.470 0.002 0.000 0.277 178 S C -0.986 173.872 174.600 0.429 0.000 1.138 178 S CA -0.694 57.667 58.200 0.269 0.000 0.844 178 S CB 1.773 65.087 63.200 0.190 0.000 1.127 178 S HN 0.737 nan 8.310 nan 0.000 0.474 179 S N 0.530 116.480 115.700 0.417 0.000 2.548 179 S HA 0.765 5.236 4.470 0.002 0.000 0.276 179 S C -0.931 173.999 174.600 0.551 0.000 1.129 179 S CA -0.381 58.108 58.200 0.482 0.000 0.931 179 S CB 1.385 64.831 63.200 0.410 0.000 1.068 179 S HN 1.445 nan 8.310 nan 0.000 0.480 180 S N 2.468 118.442 115.700 0.458 0.000 2.568 180 S HA 0.860 5.331 4.470 0.002 0.000 0.302 180 S C -0.924 173.638 174.600 -0.064 0.000 1.082 180 S CA -0.708 57.636 58.200 0.239 0.000 1.009 180 S CB 1.620 64.994 63.200 0.290 0.000 1.069 180 S HN 1.005 nan 8.310 nan 0.000 0.500 181 V N 1.933 121.604 119.914 -0.406 0.000 2.686 181 V HA 0.691 4.813 4.120 0.002 0.000 0.306 181 V C -1.036 174.802 176.094 -0.427 0.000 1.065 181 V CA -0.083 61.835 62.300 -0.636 0.000 0.894 181 V CB 2.139 33.124 31.823 -1.396 0.000 1.004 181 V HN 1.135 nan 8.190 nan 0.000 0.424 182 T N 6.413 120.794 114.554 -0.287 0.000 2.792 182 T HA 0.712 5.063 4.350 0.002 0.000 0.280 182 T C -0.498 174.103 174.700 -0.165 0.000 0.990 182 T CA -0.260 61.730 62.100 -0.184 0.000 0.960 182 T CB 1.331 70.144 68.868 -0.091 0.000 0.939 182 T HN 1.088 nan 8.240 nan 0.000 0.439 183 V N 0.583 120.418 119.914 -0.132 0.000 3.160 183 V HA 0.869 4.990 4.120 0.002 0.000 0.310 183 V C 0.275 176.356 176.094 -0.021 0.000 1.181 183 V CA -1.311 60.944 62.300 -0.075 0.000 1.047 183 V CB 1.366 33.150 31.823 -0.065 0.000 1.068 183 V HN 0.879 nan 8.190 nan 0.000 0.441 184 T N -0.793 113.762 114.554 0.003 0.000 2.926 184 T HA 0.201 4.553 4.350 0.002 0.000 0.307 184 T C 1.086 175.820 174.700 0.057 0.000 1.059 184 T CA 0.541 62.654 62.100 0.022 0.000 1.122 184 T CB 0.891 69.770 68.868 0.018 0.000 0.972 184 T HN 0.861 nan 8.240 nan 0.000 0.545 185 S N 1.437 117.173 115.700 0.060 0.000 2.442 185 S HA -0.095 4.376 4.470 0.002 0.000 0.236 185 S C 2.247 176.894 174.600 0.080 0.000 1.007 185 S CA 1.069 59.323 58.200 0.090 0.000 0.965 185 S CB -0.502 62.739 63.200 0.068 0.000 0.773 185 S HN 0.946 nan 8.310 nan 0.000 0.504 186 S N 0.594 116.325 115.700 0.051 0.000 2.522 186 S HA -0.009 4.462 4.470 0.002 0.000 0.227 186 S C 1.579 176.204 174.600 0.041 0.000 0.986 186 S CA 0.767 58.987 58.200 0.034 0.000 0.929 186 S CB -0.486 62.726 63.200 0.020 0.000 0.769 186 S HN 0.433 nan 8.310 nan 0.000 0.529 187 T N -0.043 114.555 114.554 0.074 0.000 2.894 187 T HA 0.111 4.463 4.350 0.002 0.000 0.258 187 T C -0.091 174.703 174.700 0.157 0.000 1.043 187 T CA 0.516 62.673 62.100 0.095 0.000 1.141 187 T CB -0.084 68.840 68.868 0.094 0.000 0.873 187 T HN 0.655 nan 8.240 nan 0.000 0.449 188 W N 2.566 123.857 121.300 -0.014 0.000 2.915 188 W HA 0.436 5.098 4.660 0.003 0.000 0.337 188 W C -2.348 174.169 176.519 -0.003 0.000 1.102 188 W CA -2.216 55.124 57.345 -0.007 0.000 1.224 188 W CB 1.695 31.145 29.460 -0.017 0.000 1.416 188 W HN -0.204 nan 8.180 nan 0.000 0.503 189 P HA -0.052 nan 4.420 nan 0.000 0.253 189 P C 1.184 178.128 177.300 -0.594 0.000 1.260 189 P CA 0.989 63.199 63.100 -1.483 0.000 0.800 189 P CB 0.114 30.885 31.700 -1.548 0.000 1.162 190 S N -0.804 114.727 115.700 -0.281 0.000 2.383 190 S HA -0.147 4.324 4.470 0.002 0.000 0.229 190 S C 1.022 175.569 174.600 -0.088 0.000 1.030 190 S CA 0.648 58.759 58.200 -0.148 0.000 1.002 190 S CB -0.803 62.350 63.200 -0.078 0.000 0.829 190 S HN 0.284 nan 8.310 nan 0.000 0.467 191 Q N 1.277 121.056 119.800 -0.035 0.000 2.274 191 Q HA 0.542 4.884 4.340 0.002 0.000 0.260 191 Q C -0.656 175.401 176.000 0.096 0.000 0.974 191 Q CA -0.489 55.334 55.803 0.034 0.000 0.876 191 Q CB 1.769 30.547 28.738 0.067 0.000 1.297 191 Q HN 0.326 nan 8.270 nan 0.000 0.446 192 S N 2.326 118.087 115.700 0.101 0.000 2.549 192 S HA 0.332 4.804 4.470 0.002 0.000 0.283 192 S C -0.373 174.373 174.600 0.243 0.000 1.320 192 S CA -0.246 58.050 58.200 0.161 0.000 1.058 192 S CB 0.152 63.417 63.200 0.109 0.000 0.882 192 S HN 0.464 nan 8.310 nan 0.000 0.498 193 I N 3.908 124.684 120.570 0.344 0.000 2.478 193 I HA 0.279 4.450 4.170 0.002 0.000 0.287 193 I C -0.594 175.721 176.117 0.330 0.000 1.042 193 I CA -0.484 61.005 61.300 0.314 0.000 1.067 193 I CB 2.437 40.578 38.000 0.235 0.000 1.233 193 I HN 0.515 nan 8.210 nan 0.000 0.431 194 T N 4.223 118.960 114.554 0.304 0.000 2.809 194 T HA 0.132 4.484 4.350 0.002 0.000 0.284 194 T C -0.265 174.535 174.700 0.167 0.000 0.992 194 T CA -0.301 61.916 62.100 0.194 0.000 0.957 194 T CB 1.322 70.252 68.868 0.103 0.000 0.942 194 T HN 0.633 nan 8.240 nan 0.000 0.439 195 c N 5.054 123.533 118.600 -0.202 0.000 2.067 195 c HA -0.052 4.519 4.570 0.002 0.000 0.408 195 c C 0.386 174.275 174.090 -0.335 0.000 1.539 195 c CA -0.034 55.916 56.329 -0.631 0.000 1.434 195 c CB -2.229 39.863 42.510 -0.697 0.000 2.621 195 c HN 0.820 nan 8.230 nan 0.000 0.610 196 N N 3.997 122.494 118.700 -0.339 0.000 2.476 196 N HA 0.563 5.304 4.740 0.002 0.000 0.257 196 N C -1.094 174.280 175.510 -0.227 0.000 0.970 196 N CA -0.590 52.334 53.050 -0.209 0.000 0.938 196 N CB 1.410 39.817 38.487 -0.135 0.000 1.144 196 N HN 0.342 nan 8.380 nan 0.000 0.500 197 V N 0.986 120.784 119.914 -0.192 0.000 2.495 197 V HA 0.854 4.975 4.120 0.002 0.000 0.298 197 V C -0.248 175.764 176.094 -0.137 0.000 1.031 197 V CA -0.812 61.376 62.300 -0.187 0.000 0.871 197 V CB 1.432 33.130 31.823 -0.209 0.000 0.988 197 V HN 0.783 nan 8.190 nan 0.000 0.432 198 A N 2.823 125.568 122.820 -0.126 0.000 2.355 198 A HA 0.773 5.094 4.320 0.002 0.000 0.317 198 A C -1.089 176.453 177.584 -0.071 0.000 1.094 198 A CA -0.496 51.488 52.037 -0.089 0.000 0.764 198 A CB 1.016 19.967 19.000 -0.082 0.000 1.230 198 A HN 1.036 nan 8.150 nan 0.000 0.448 199 H N 3.605 122.576 119.070 -0.165 0.000 2.716 199 H HA 0.450 5.008 4.556 0.002 0.000 0.260 199 H C -2.410 172.859 175.328 -0.098 0.000 1.280 199 H CA -1.912 54.033 56.048 -0.172 0.000 1.506 199 H CB 1.395 31.033 29.762 -0.206 0.000 1.514 199 H HN 0.319 nan 8.280 nan 0.000 0.502 200 P HA -0.176 nan 4.420 nan 0.000 0.217 200 P C 1.320 178.458 177.300 -0.271 0.000 1.148 200 P CA 1.814 64.786 63.100 -0.214 0.000 0.828 200 P CB 0.194 31.795 31.700 -0.165 0.000 0.783 201 A N 0.145 122.669 122.820 -0.494 0.000 1.933 201 A HA -0.159 4.163 4.320 0.002 0.000 0.218 201 A C 2.142 179.611 177.584 -0.190 0.000 1.175 201 A CA 2.252 54.075 52.037 -0.357 0.000 0.628 201 A CB -1.319 17.429 19.000 -0.421 0.000 0.814 201 A HN 0.372 nan 8.150 nan 0.000 0.444 202 S N -2.328 113.271 115.700 -0.168 0.000 2.572 202 S HA 0.310 4.782 4.470 0.002 0.000 0.228 202 S C 0.536 175.153 174.600 0.029 0.000 0.963 202 S CA 0.729 58.967 58.200 0.063 0.000 0.939 202 S CB -0.250 63.122 63.200 0.286 0.000 0.804 202 S HN 0.719 nan 8.310 nan 0.000 0.480 203 S N 0.797 116.478 115.700 -0.032 0.000 3.587 203 S HA -0.135 4.336 4.470 0.002 0.000 0.337 203 S C 0.163 174.759 174.600 -0.007 0.000 1.119 203 S CA 1.023 59.208 58.200 -0.025 0.000 0.976 203 S CB -2.284 60.907 63.200 -0.014 0.000 0.922 203 S HN 0.784 nan 8.310 nan 0.000 0.503 204 T N 1.880 116.441 114.554 0.011 0.000 2.806 204 T HA 0.526 4.877 4.350 0.002 0.000 0.290 204 T C 0.025 174.714 174.700 -0.019 0.000 0.966 204 T CA -0.243 61.864 62.100 0.011 0.000 1.060 204 T CB 1.321 70.216 68.868 0.045 0.000 0.927 204 T HN 0.334 nan 8.240 nan 0.000 0.485 205 K N 2.918 123.299 120.400 -0.031 0.000 2.687 205 K HA 0.559 4.881 4.320 0.002 0.000 0.249 205 K C -1.807 174.764 176.600 -0.048 0.000 0.994 205 K CA -0.462 55.797 56.287 -0.046 0.000 0.913 205 K CB 1.004 33.481 32.500 -0.039 0.000 1.202 205 K HN 0.385 nan 8.250 nan 0.000 0.460 206 V N 3.110 122.983 119.914 -0.067 0.000 2.656 206 V HA 0.452 4.574 4.120 0.002 0.000 0.307 206 V C -1.099 174.948 176.094 -0.079 0.000 1.051 206 V CA -0.859 61.400 62.300 -0.067 0.000 0.893 206 V CB 2.130 33.904 31.823 -0.081 0.000 0.999 206 V HN 0.742 nan 8.190 nan 0.000 0.426 207 D N 3.919 124.285 120.400 -0.056 0.000 2.408 207 D HA 0.414 5.055 4.640 0.002 0.000 0.243 207 D C -0.645 175.636 176.300 -0.032 0.000 1.075 207 D CA -0.567 53.400 54.000 -0.054 0.000 0.832 207 D CB 2.103 42.886 40.800 -0.028 0.000 1.162 207 D HN 0.263 nan 8.370 nan 0.000 0.515 208 K N 1.994 122.369 120.400 -0.041 0.000 2.425 208 K HA 0.222 4.544 4.320 0.002 0.000 0.259 208 K C 0.017 176.646 176.600 0.049 0.000 0.978 208 K CA -0.619 55.671 56.287 0.005 0.000 0.883 208 K CB 2.543 35.042 32.500 -0.003 0.000 1.110 208 K HN 0.282 nan 8.250 nan 0.000 0.436 209 K N 3.642 124.094 120.400 0.086 0.000 2.350 209 K HA 0.138 4.459 4.320 0.002 0.000 0.279 209 K C 0.015 176.732 176.600 0.195 0.000 1.027 209 K CA -0.438 55.936 56.287 0.146 0.000 0.969 209 K CB 0.530 33.108 32.500 0.130 0.000 0.954 209 K HN 0.376 nan 8.250 nan 0.000 0.474 210 I N 4.947 125.685 120.570 0.281 0.000 2.379 210 I HA 0.118 4.290 4.170 0.002 0.000 0.290 210 I C 0.264 176.667 176.117 0.476 0.000 1.063 210 I CA 0.081 61.574 61.300 0.321 0.000 1.351 210 I CB 0.618 38.753 38.000 0.226 0.000 1.410 210 I HN 0.620 nan 8.210 nan 0.000 0.505 211 E N 7.591 128.008 120.200 0.362 0.000 2.191 211 E HA 0.473 4.824 4.350 0.002 0.000 0.274 211 E C -2.306 174.501 176.600 0.344 0.000 0.948 211 E CA -1.903 54.678 56.400 0.302 0.000 0.802 211 E CB 1.385 31.182 29.700 0.162 0.000 1.137 211 E HN 0.272 nan 8.360 nan 0.000 0.397 212 P HA 0.098 nan 4.420 nan 0.000 0.268 212 P C -0.005 177.380 177.300 0.141 0.000 1.204 212 P CA 0.137 63.361 63.100 0.206 0.000 0.768 212 P CB 0.663 32.350 31.700 -0.021 0.000 0.842 213 R N 0.000 120.586 120.500 0.144 0.000 2.786 213 R HA 0.000 4.341 4.340 0.002 0.000 0.208 213 R CA 0.000 56.154 56.100 0.090 0.000 0.921 213 R CB 0.000 30.349 30.300 0.082 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535