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 1gxy_1_B DATA FIRST_RESID 4 DATA SEQUENCE PLMLDTAPNA FDDQYEGcVN KMEEKAPLLL QEDFNMNAKL KVAWEEAKKR DATA SEQUENCE WNNIKPSRSY PKGFNDFHGT ALVAYTGSIA VDFNRAVREF KENPGQFHYK DATA SEQUENCE AFHYYLTRAL QLLSNGDcHS VYRGTKTRFH YTGAGSVRFG QFTSSSLSKK DATA SEQUENCE VAQSQEFFSD HGTLFIIKTc LGVYIKEFSF RPDQEEVLIP GYEVYQKVRT DATA SEQUENCE QGYNEIFLDS PKRKKSNYNc LYS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.179 177.300 -0.202 0.000 1.155 4 P CA 0.000 62.955 63.100 -0.242 0.000 0.800 4 P CB 0.000 31.471 31.700 -0.382 0.000 0.726 5 L N 1.202 122.234 121.223 -0.319 0.000 2.325 5 L HA 0.567 4.910 4.340 0.004 0.000 0.278 5 L C 0.349 177.236 176.870 0.028 0.000 1.023 5 L CA -1.042 53.689 54.840 -0.181 0.000 0.811 5 L CB 1.422 43.268 42.059 -0.355 0.000 1.249 5 L HN 0.269 nan 8.230 nan 0.000 0.431 6 M N 3.708 123.385 119.600 0.127 0.000 2.146 6 M HA 0.364 4.846 4.480 0.004 0.000 0.357 6 M C -0.283 176.179 176.300 0.269 0.000 1.261 6 M CA -0.355 55.064 55.300 0.199 0.000 1.106 6 M CB 1.044 33.723 32.600 0.131 0.000 1.612 6 M HN 0.419 nan 8.290 nan 0.000 0.470 7 L N 4.084 125.504 121.223 0.329 0.000 2.426 7 L HA 0.183 4.525 4.340 0.004 0.000 0.271 7 L C 0.237 177.212 176.870 0.174 0.000 1.169 7 L CA 0.167 55.178 54.840 0.285 0.000 0.836 7 L CB 0.444 42.705 42.059 0.336 0.000 1.112 7 L HN 0.765 nan 8.230 nan 0.000 0.465 8 D N -1.258 119.194 120.400 0.087 0.000 3.309 8 D HA 0.100 4.742 4.640 0.004 0.000 0.335 8 D C 0.198 176.498 176.300 -0.001 0.000 1.393 8 D CA -0.098 53.938 54.000 0.060 0.000 0.963 8 D CB 0.613 41.450 40.800 0.062 0.000 1.431 8 D HN 0.377 nan 8.370 nan 0.000 0.583 9 T N -2.993 111.563 114.554 0.003 0.000 3.206 9 T HA 0.508 4.861 4.350 0.004 0.000 0.253 9 T C 0.997 175.687 174.700 -0.017 0.000 1.042 9 T CA 0.264 62.350 62.100 -0.024 0.000 0.931 9 T CB -0.839 68.019 68.868 -0.017 0.000 1.029 9 T HN 1.411 nan 8.240 nan 0.000 0.564 10 A N 2.890 125.715 122.820 0.008 0.000 2.466 10 A HA -0.091 4.231 4.320 0.004 0.000 0.295 10 A C -0.278 177.336 177.584 0.051 0.000 1.465 10 A CA 0.538 52.601 52.037 0.045 0.000 0.744 10 A CB -1.773 17.255 19.000 0.046 0.000 1.098 10 A HN 0.552 nan 8.150 nan 0.000 0.402 11 P HA -0.166 nan 4.420 nan 0.000 0.219 11 P C 0.874 178.228 177.300 0.090 0.000 1.146 11 P CA 1.505 64.629 63.100 0.039 0.000 0.808 11 P CB -0.072 31.643 31.700 0.026 0.000 0.779 12 N N -0.179 118.595 118.700 0.124 0.000 2.398 12 N HA 0.103 4.845 4.740 0.004 0.000 0.188 12 N C 0.812 176.480 175.510 0.263 0.000 1.122 12 N CA 0.125 53.288 53.050 0.189 0.000 0.866 12 N CB -0.100 38.474 38.487 0.144 0.000 0.970 12 N HN 0.140 nan 8.380 nan 0.000 0.462 13 A N 0.877 123.823 122.820 0.209 0.000 2.401 13 A HA 0.267 4.589 4.320 0.004 0.000 0.259 13 A C -0.405 177.272 177.584 0.154 0.000 1.103 13 A CA -0.444 51.703 52.037 0.183 0.000 0.789 13 A CB -0.046 19.027 19.000 0.121 0.000 1.035 13 A HN 0.172 nan 8.150 nan 0.000 0.491 14 F N 3.156 122.956 119.950 -0.250 0.000 2.502 14 F HA 0.280 4.809 4.527 0.003 0.000 0.371 14 F C 0.291 175.887 175.800 -0.340 0.000 1.083 14 F CA -0.559 56.977 58.000 -0.773 0.000 1.174 14 F CB 0.728 38.812 39.000 -1.526 0.000 1.096 14 F HN 0.616 nan 8.300 nan 0.000 0.545 15 D N 2.472 122.519 120.400 -0.588 0.000 2.599 15 D HA 0.051 4.694 4.640 0.004 0.000 0.249 15 D C -0.154 175.876 176.300 -0.451 0.000 1.313 15 D CA -0.386 53.421 54.000 -0.322 0.000 0.815 15 D CB -0.736 39.994 40.800 -0.117 0.000 1.077 15 D HN 0.287 nan 8.370 nan 0.000 0.492 16 D N 1.274 121.080 120.400 -0.990 0.000 2.583 16 D HA -0.080 4.563 4.640 0.004 0.000 0.232 16 D C 0.606 176.516 176.300 -0.650 0.000 1.128 16 D CA 0.655 54.079 54.000 -0.960 0.000 0.859 16 D CB 1.004 40.921 40.800 -1.472 0.000 1.169 16 D HN 0.257 nan 8.370 nan 0.000 0.481 17 Q N 2.219 121.645 119.800 -0.622 0.000 2.281 17 Q HA 0.009 4.351 4.340 0.004 0.000 0.215 17 Q C -0.259 175.674 176.000 -0.111 0.000 0.867 17 Q CA -0.292 55.255 55.803 -0.427 0.000 0.940 17 Q CB 0.499 28.839 28.738 -0.663 0.000 1.111 17 Q HN 0.586 nan 8.270 nan 0.000 0.513 18 Y N 0.751 121.015 120.300 -0.061 0.000 3.389 18 Y HA -0.246 4.306 4.550 0.003 0.000 0.213 18 Y C -0.634 175.254 175.900 -0.020 0.000 1.272 18 Y CA 0.297 58.407 58.100 0.016 0.000 1.444 18 Y CB -2.519 36.047 38.460 0.176 0.000 1.445 18 Y HN 0.162 nan 8.280 nan 0.000 0.583 19 E N 0.780 120.968 120.200 -0.019 0.000 2.104 19 E HA 0.385 4.737 4.350 0.004 0.000 0.278 19 E C 1.276 177.872 176.600 -0.008 0.000 1.127 19 E CA 0.516 56.901 56.400 -0.025 0.000 0.897 19 E CB 0.675 30.323 29.700 -0.087 0.000 1.043 19 E HN 0.616 nan 8.360 nan 0.000 0.410 20 G N 2.607 111.418 108.800 0.019 0.000 2.179 20 G HA2 -0.288 3.674 3.960 0.004 0.000 0.220 20 G HA3 -0.288 3.674 3.960 0.004 0.000 0.220 20 G C 0.655 175.569 174.900 0.024 0.000 0.990 20 G CA -0.015 45.092 45.100 0.012 0.000 0.646 20 G HN 0.716 nan 8.290 nan 0.000 0.517 21 c N -1.344 117.287 118.600 0.053 0.000 3.489 21 c HA 0.702 5.275 4.570 0.004 0.000 0.264 21 c C 1.996 176.099 174.090 0.021 0.000 2.026 21 c CA 0.361 56.711 56.329 0.036 0.000 1.705 21 c CB -0.701 41.837 42.510 0.046 0.000 3.389 21 c HN 0.251 nan 8.230 nan 0.000 0.459 22 V N 2.828 122.783 119.914 0.068 0.000 2.255 22 V HA -0.225 3.897 4.120 0.004 0.000 0.247 22 V C 2.564 178.662 176.094 0.007 0.000 1.051 22 V CA 2.782 65.133 62.300 0.085 0.000 1.018 22 V CB -0.466 31.438 31.823 0.135 0.000 0.641 22 V HN 0.621 nan 8.190 nan 0.000 0.445 23 N N 0.155 118.863 118.700 0.013 0.000 2.104 23 N HA -0.192 4.550 4.740 0.004 0.000 0.190 23 N C 1.826 177.304 175.510 -0.053 0.000 1.024 23 N CA 1.518 54.568 53.050 -0.001 0.000 0.853 23 N CB -0.422 38.072 38.487 0.011 0.000 1.008 23 N HN 0.391 nan 8.380 nan 0.000 0.424 24 K N 0.681 121.038 120.400 -0.070 0.000 2.057 24 K HA 0.049 4.371 4.320 0.004 0.000 0.207 24 K C 1.794 178.276 176.600 -0.196 0.000 1.049 24 K CA 0.990 57.219 56.287 -0.097 0.000 0.931 24 K CB -0.184 32.276 32.500 -0.067 0.000 0.714 24 K HN 0.002 nan 8.250 nan 0.000 0.440 25 M N 0.941 120.342 119.600 -0.333 0.000 2.175 25 M HA -0.073 4.409 4.480 0.004 0.000 0.264 25 M C 1.630 177.533 176.300 -0.662 0.000 1.063 25 M CA 1.450 56.330 55.300 -0.700 0.000 1.119 25 M CB -0.782 30.955 32.600 -1.438 0.000 1.377 25 M HN 0.156 nan 8.290 nan 0.000 0.415 26 E N 0.468 120.460 120.200 -0.347 0.000 2.204 26 E HA -0.200 4.152 4.350 0.004 0.000 0.194 26 E C 1.817 178.343 176.600 -0.124 0.000 0.989 26 E CA 1.287 57.616 56.400 -0.118 0.000 0.824 26 E CB -0.197 29.537 29.700 0.056 0.000 0.756 26 E HN 0.757 nan 8.360 nan 0.000 0.477 27 E N 1.294 121.416 120.200 -0.130 0.000 2.122 27 E HA -0.120 4.232 4.350 0.004 0.000 0.190 27 E C 1.796 178.325 176.600 -0.119 0.000 0.977 27 E CA 0.934 57.281 56.400 -0.088 0.000 0.820 27 E CB -0.126 29.539 29.700 -0.059 0.000 0.770 27 E HN 0.163 nan 8.360 nan 0.000 0.462 28 K N -0.108 120.188 120.400 -0.174 0.000 2.361 28 K HA 0.356 4.678 4.320 0.004 0.000 0.194 28 K C 1.984 178.447 176.600 -0.228 0.000 1.032 28 K CA 0.445 56.632 56.287 -0.166 0.000 1.048 28 K CB 0.482 32.903 32.500 -0.132 0.000 0.842 28 K HN 0.107 nan 8.250 nan 0.000 0.526 29 A N 2.678 125.291 122.820 -0.346 0.000 1.972 29 A HA 0.008 4.330 4.320 0.004 0.000 0.219 29 A C -0.481 176.919 177.584 -0.306 0.000 1.169 29 A CA 0.744 52.518 52.037 -0.438 0.000 0.635 29 A CB -1.064 17.427 19.000 -0.848 0.000 0.810 29 A HN 0.276 nan 8.150 nan 0.000 0.446 30 P HA -0.125 nan 4.420 nan 0.000 0.217 30 P C 1.635 178.852 177.300 -0.139 0.000 1.150 30 P CA 0.738 63.741 63.100 -0.162 0.000 0.832 30 P CB -0.026 31.657 31.700 -0.028 0.000 0.787 31 L N -1.065 120.077 121.223 -0.134 0.000 2.056 31 L HA -0.092 4.250 4.340 0.004 0.000 0.207 31 L C 2.117 178.878 176.870 -0.181 0.000 1.078 31 L CA 1.684 56.448 54.840 -0.127 0.000 0.749 31 L CB -1.243 40.758 42.059 -0.096 0.000 0.901 31 L HN -0.135 nan 8.230 nan 0.000 0.433 32 L N -1.246 119.853 121.223 -0.206 0.000 2.083 32 L HA -0.210 4.132 4.340 0.004 0.000 0.209 32 L C 2.457 179.137 176.870 -0.318 0.000 1.083 32 L CA 0.937 55.637 54.840 -0.234 0.000 0.752 32 L CB -0.609 41.315 42.059 -0.225 0.000 0.899 32 L HN 0.353 nan 8.230 nan 0.000 0.433 33 L N -0.059 120.932 121.223 -0.387 0.000 2.056 33 L HA -0.245 4.097 4.340 0.004 0.000 0.207 33 L C 2.626 178.905 176.870 -0.984 0.000 1.078 33 L CA 1.752 56.184 54.840 -0.679 0.000 0.749 33 L CB -0.610 41.053 42.059 -0.660 0.000 0.901 33 L HN 0.290 nan 8.230 nan 0.000 0.433 34 Q N -0.584 118.852 119.800 -0.606 0.000 2.135 34 Q HA -0.293 4.049 4.340 0.004 0.000 0.204 34 Q C 2.165 178.000 176.000 -0.274 0.000 0.981 34 Q CA 2.143 57.712 55.803 -0.390 0.000 0.856 34 Q CB -0.273 28.364 28.738 -0.168 0.000 0.902 34 Q HN 0.733 nan 8.270 nan 0.000 0.425 35 E N -0.059 119.982 120.200 -0.264 0.000 2.047 35 E HA -0.222 4.130 4.350 0.004 0.000 0.191 35 E C 1.365 177.831 176.600 -0.223 0.000 0.987 35 E CA 1.391 57.671 56.400 -0.199 0.000 0.799 35 E CB -0.022 29.570 29.700 -0.179 0.000 0.752 35 E HN 0.434 nan 8.360 nan 0.000 0.449 36 D N 0.190 120.410 120.400 -0.300 0.000 2.116 36 D HA -0.185 4.457 4.640 0.004 0.000 0.193 36 D C 1.821 178.045 176.300 -0.127 0.000 0.998 36 D CA 0.986 54.829 54.000 -0.262 0.000 0.836 36 D CB -0.417 40.198 40.800 -0.309 0.000 0.951 36 D HN 0.246 nan 8.370 nan 0.000 0.449 37 F N 1.136 120.957 119.950 -0.214 0.000 2.126 37 F HA -0.146 4.384 4.527 0.004 0.000 0.299 37 F C 2.252 177.950 175.800 -0.170 0.000 1.096 37 F CA 0.679 58.570 58.000 -0.182 0.000 1.255 37 F CB -1.420 37.492 39.000 -0.147 0.000 0.997 37 F HN -0.010 nan 8.300 nan 0.000 0.479 38 N N -0.253 118.463 118.700 0.027 0.000 2.364 38 N HA -0.150 4.593 4.740 0.004 0.000 0.183 38 N C 1.417 176.846 175.510 -0.135 0.000 1.022 38 N CA 1.055 54.075 53.050 -0.050 0.000 0.883 38 N CB -0.055 38.392 38.487 -0.067 0.000 0.965 38 N HN 0.046 nan 8.380 nan 0.000 0.438 39 M N -1.303 118.157 119.600 -0.234 0.000 2.382 39 M HA 0.222 4.704 4.480 0.004 0.000 0.247 39 M C -0.021 176.066 176.300 -0.354 0.000 1.104 39 M CA 0.234 55.272 55.300 -0.436 0.000 1.030 39 M CB -0.348 31.701 32.600 -0.919 0.000 1.424 39 M HN 0.020 nan 8.290 nan 0.000 0.486 40 N N 0.951 119.530 118.700 -0.203 0.000 2.675 40 N HA 0.434 5.176 4.740 0.004 0.000 0.254 40 N C 0.332 175.789 175.510 -0.089 0.000 1.224 40 N CA 0.123 53.085 53.050 -0.147 0.000 0.777 40 N CB 1.027 39.368 38.487 -0.243 0.000 1.256 40 N HN 0.046 nan 8.380 nan 0.000 0.531 41 A N 2.839 125.615 122.820 -0.074 0.000 1.940 41 A HA -0.152 4.171 4.320 0.004 0.000 0.219 41 A C 1.947 179.486 177.584 -0.074 0.000 1.176 41 A CA 1.361 53.355 52.037 -0.072 0.000 0.631 41 A CB -0.154 18.814 19.000 -0.054 0.000 0.814 41 A HN 0.633 nan 8.150 nan 0.000 0.446 42 K N -0.921 119.452 120.400 -0.045 0.000 2.063 42 K HA -0.141 4.181 4.320 0.004 0.000 0.208 42 K C 1.933 178.514 176.600 -0.032 0.000 1.048 42 K CA 1.451 57.724 56.287 -0.024 0.000 0.928 42 K CB -0.410 32.101 32.500 0.019 0.000 0.713 42 K HN 0.435 nan 8.250 nan 0.000 0.442 43 L N 1.931 123.127 121.223 -0.045 0.000 2.046 43 L HA -0.161 4.181 4.340 0.004 0.000 0.208 43 L C 2.228 179.036 176.870 -0.104 0.000 1.077 43 L CA 1.802 56.624 54.840 -0.029 0.000 0.747 43 L CB -0.360 41.660 42.059 -0.065 0.000 0.896 43 L HN 0.018 nan 8.230 nan 0.000 0.432 44 K N -0.903 119.322 120.400 -0.291 0.000 2.032 44 K HA -0.156 4.167 4.320 0.004 0.000 0.209 44 K C 1.899 178.284 176.600 -0.359 0.000 1.048 44 K CA 2.038 57.877 56.287 -0.746 0.000 0.927 44 K CB -0.190 31.957 32.500 -0.589 0.000 0.712 44 K HN 0.302 nan 8.250 nan 0.000 0.441 45 V N 1.246 121.053 119.914 -0.178 0.000 2.295 45 V HA -0.263 3.859 4.120 0.004 0.000 0.246 45 V C 2.442 178.521 176.094 -0.026 0.000 1.049 45 V CA 2.040 64.288 62.300 -0.087 0.000 1.024 45 V CB -0.749 31.038 31.823 -0.061 0.000 0.648 45 V HN 0.516 nan 8.190 nan 0.000 0.447 46 A N -0.584 122.237 122.820 0.001 0.000 1.902 46 A HA -0.263 4.059 4.320 0.004 0.000 0.217 46 A C 2.158 179.826 177.584 0.140 0.000 1.181 46 A CA 1.798 53.872 52.037 0.062 0.000 0.623 46 A CB -0.793 18.241 19.000 0.056 0.000 0.818 46 A HN 0.763 nan 8.150 nan 0.000 0.443 47 W N 1.091 122.361 121.300 -0.050 0.000 2.363 47 W HA -0.150 4.512 4.660 0.003 0.000 0.296 47 W C 1.729 178.255 176.519 0.012 0.000 1.212 47 W CA 1.875 59.238 57.345 0.030 0.000 1.260 47 W CB -0.204 29.283 29.460 0.045 0.000 1.131 47 W HN 0.572 nan 8.180 nan 0.000 0.530 48 E N 0.224 120.500 120.200 0.125 0.000 2.077 48 E HA -0.233 4.120 4.350 0.004 0.000 0.193 48 E C 1.898 178.512 176.600 0.023 0.000 0.989 48 E CA 1.645 58.080 56.400 0.057 0.000 0.800 48 E CB -0.347 29.363 29.700 0.017 0.000 0.746 48 E HN 0.439 nan 8.360 nan 0.000 0.452 49 E N 0.853 121.083 120.200 0.051 0.000 2.047 49 E HA -0.162 4.190 4.350 0.004 0.000 0.191 49 E C 2.163 178.871 176.600 0.180 0.000 0.987 49 E CA 0.920 57.384 56.400 0.108 0.000 0.799 49 E CB -0.157 29.608 29.700 0.109 0.000 0.752 49 E HN 0.208 nan 8.360 nan 0.000 0.449 50 A N 1.835 124.740 122.820 0.143 0.000 1.972 50 A HA -0.229 4.094 4.320 0.004 0.000 0.219 50 A C 2.081 179.564 177.584 -0.167 0.000 1.169 50 A CA 1.573 53.599 52.037 -0.018 0.000 0.635 50 A CB -0.390 18.523 19.000 -0.144 0.000 0.810 50 A HN 0.072 nan 8.150 nan 0.000 0.446 51 K N -0.412 119.848 120.400 -0.233 0.000 2.057 51 K HA -0.172 4.150 4.320 0.004 0.000 0.207 51 K C 1.804 178.394 176.600 -0.018 0.000 1.049 51 K CA 1.374 57.557 56.287 -0.173 0.000 0.931 51 K CB -0.065 32.337 32.500 -0.163 0.000 0.714 51 K HN 0.185 nan 8.250 nan 0.000 0.440 52 K N 0.808 121.207 120.400 -0.002 0.000 2.057 52 K HA -0.174 4.148 4.320 0.004 0.000 0.207 52 K C 2.168 178.774 176.600 0.010 0.000 1.049 52 K CA 1.302 57.596 56.287 0.012 0.000 0.931 52 K CB -0.368 32.151 32.500 0.031 0.000 0.714 52 K HN 0.106 nan 8.250 nan 0.000 0.440 53 R N 0.920 121.438 120.500 0.029 0.000 2.073 53 R HA -0.124 4.219 4.340 0.004 0.000 0.234 53 R C 2.074 178.359 176.300 -0.024 0.000 1.134 53 R CA 1.545 57.638 56.100 -0.012 0.000 0.952 53 R CB -0.916 29.306 30.300 -0.131 0.000 0.850 53 R HN 0.504 nan 8.270 nan 0.000 0.433 54 W N 1.165 122.343 121.300 -0.204 0.000 2.335 54 W HA -0.216 4.446 4.660 0.003 0.000 0.311 54 W C 0.857 177.300 176.519 -0.125 0.000 1.213 54 W CA 1.542 58.780 57.345 -0.178 0.000 1.274 54 W CB -0.336 28.994 29.460 -0.218 0.000 1.148 54 W HN 0.186 nan 8.180 nan 0.000 0.498 55 N N 0.896 119.462 118.700 -0.222 0.000 2.223 55 N HA -0.185 4.557 4.740 0.004 0.000 0.185 55 N C 1.202 176.538 175.510 -0.289 0.000 1.016 55 N CA 1.410 54.269 53.050 -0.319 0.000 0.863 55 N CB -0.905 37.501 38.487 -0.136 0.000 0.983 55 N HN 0.284 nan 8.380 nan 0.000 0.429 56 N N 0.939 119.520 118.700 -0.198 0.000 2.354 56 N HA 0.005 4.747 4.740 0.004 0.000 0.179 56 N C 1.760 177.154 175.510 -0.194 0.000 1.021 56 N CA 0.454 53.410 53.050 -0.157 0.000 0.887 56 N CB 0.266 38.702 38.487 -0.086 0.000 0.974 56 N HN 0.499 nan 8.380 nan 0.000 0.437 57 I N -1.041 119.375 120.570 -0.257 0.000 3.462 57 I HA 0.092 4.264 4.170 0.004 0.000 0.290 57 I C 1.376 177.274 176.117 -0.365 0.000 1.236 57 I CA 0.380 61.526 61.300 -0.256 0.000 1.418 57 I CB -0.080 37.807 38.000 -0.188 0.000 1.102 57 I HN -0.097 nan 8.210 nan 0.000 0.441 58 K N 0.850 120.874 120.400 -0.626 0.000 2.458 58 K HA 0.342 4.665 4.320 0.004 0.000 0.194 58 K C -1.220 175.193 176.600 -0.312 0.000 1.024 58 K CA -0.590 55.312 56.287 -0.642 0.000 1.108 58 K CB -0.968 30.653 32.500 -1.465 0.000 0.846 58 K HN 0.190 nan 8.250 nan 0.000 0.518 59 P HA -0.245 nan 4.420 nan 0.000 0.207 59 P C 0.212 177.448 177.300 -0.107 0.000 1.115 59 P CA 1.420 64.425 63.100 -0.158 0.000 0.956 59 P CB 0.039 31.657 31.700 -0.136 0.000 0.774 60 S N -0.100 115.535 115.700 -0.107 0.000 2.252 60 S HA 0.373 4.845 4.470 0.004 0.000 0.187 60 S C -0.704 173.813 174.600 -0.138 0.000 1.587 60 S CA -0.604 57.540 58.200 -0.093 0.000 1.215 60 S CB -0.694 62.459 63.200 -0.078 0.000 1.085 60 S HN -0.098 nan 8.310 nan 0.000 0.466 61 R N 1.299 121.694 120.500 -0.175 0.000 2.698 61 R HA 0.468 4.811 4.340 0.004 0.000 0.275 61 R C -0.814 175.156 176.300 -0.550 0.000 1.001 61 R CA -0.655 55.221 56.100 -0.373 0.000 0.896 61 R CB 1.569 31.608 30.300 -0.434 0.000 1.218 61 R HN 0.491 nan 8.270 nan 0.000 0.462 62 S N 1.535 116.871 115.700 -0.608 0.000 2.541 62 S HA 0.723 5.196 4.470 0.004 0.000 0.283 62 S C -1.161 172.986 174.600 -0.755 0.000 1.196 62 S CA -0.305 57.613 58.200 -0.471 0.000 1.062 62 S CB 0.399 63.465 63.200 -0.223 0.000 1.009 62 S HN 0.364 nan 8.310 nan 0.000 0.502 63 Y N 1.839 122.140 120.300 0.001 0.000 2.576 63 Y HA 0.505 5.057 4.550 0.003 0.000 0.346 63 Y C -2.026 173.888 175.900 0.022 0.000 1.018 63 Y CA -2.170 55.896 58.100 -0.057 0.000 1.050 63 Y CB 0.426 38.818 38.460 -0.114 0.000 1.280 63 Y HN 0.532 nan 8.280 nan 0.000 0.474 64 P HA 0.074 nan 4.420 nan 0.000 0.269 64 P C -1.105 176.335 177.300 0.232 0.000 1.217 64 P CA -0.466 62.734 63.100 0.167 0.000 0.783 64 P CB 0.533 32.324 31.700 0.151 0.000 0.898 65 K N 1.306 121.807 120.400 0.169 0.000 2.451 65 K HA 0.264 4.586 4.320 0.004 0.000 0.280 65 K C 1.242 177.957 176.600 0.192 0.000 1.020 65 K CA 0.902 57.290 56.287 0.167 0.000 1.008 65 K CB -0.309 32.261 32.500 0.117 0.000 0.917 65 K HN 0.823 nan 8.250 nan 0.000 0.478 66 G N 3.144 112.076 108.800 0.220 0.000 2.258 66 G HA2 -0.288 3.674 3.960 0.004 0.000 0.233 66 G HA3 -0.288 3.674 3.960 0.004 0.000 0.233 66 G C -0.111 174.982 174.900 0.322 0.000 1.006 66 G CA -0.433 44.803 45.100 0.227 0.000 0.620 66 G HN 0.571 nan 8.290 nan 0.000 0.511 67 F N 3.705 123.776 119.950 0.202 0.000 2.541 67 F HA 0.502 5.031 4.527 0.004 0.000 0.378 67 F C 0.693 176.672 175.800 0.297 0.000 1.068 67 F CA 0.057 58.222 58.000 0.275 0.000 1.199 67 F CB 0.307 39.418 39.000 0.186 0.000 1.091 67 F HN 0.556 nan 8.300 nan 0.000 0.555 68 N N 2.438 121.237 118.700 0.165 0.000 3.002 68 N HA 0.277 5.019 4.740 0.004 0.000 0.331 68 N C 0.207 175.595 175.510 -0.204 0.000 1.384 68 N CA -0.659 52.407 53.050 0.027 0.000 0.780 68 N CB 0.262 38.740 38.487 -0.016 0.000 1.492 68 N HN 0.322 nan 8.380 nan 0.000 0.608 69 D N -0.761 119.557 120.400 -0.137 0.000 2.182 69 D HA -0.074 4.568 4.640 0.004 0.000 0.201 69 D C 1.218 177.147 176.300 -0.617 0.000 0.986 69 D CA 1.195 55.056 54.000 -0.231 0.000 0.847 69 D CB -0.280 40.433 40.800 -0.145 0.000 0.942 69 D HN 0.401 nan 8.370 nan 0.000 0.467 70 F N 0.592 120.176 119.950 -0.609 0.000 2.146 70 F HA -0.088 4.441 4.527 0.003 0.000 0.298 70 F C 2.415 177.730 175.800 -0.807 0.000 1.096 70 F CA 1.103 58.641 58.000 -0.770 0.000 1.275 70 F CB -0.707 37.361 39.000 -1.553 0.000 1.008 70 F HN 0.168 nan 8.300 nan 0.000 0.480 71 H N -1.294 117.389 119.070 -0.645 0.000 2.326 71 H HA -0.051 4.507 4.556 0.003 0.000 0.301 71 H C 2.553 177.276 175.328 -1.007 0.000 1.081 71 H CA 0.860 56.355 56.048 -0.922 0.000 1.334 71 H CB -0.747 28.059 29.762 -1.594 0.000 1.385 71 H HN 0.299 nan 8.280 nan 0.000 0.504 72 G N -0.216 107.872 108.800 -1.186 0.000 2.418 72 G HA2 -0.255 3.707 3.960 0.004 0.000 0.217 72 G HA3 -0.255 3.707 3.960 0.004 0.000 0.217 72 G C 1.689 175.826 174.900 -1.271 0.000 1.158 72 G CA 1.399 45.525 45.100 -1.623 0.000 0.771 72 G HN 0.327 nan 8.290 nan 0.000 0.545 73 T N 1.543 115.346 114.554 -1.252 0.000 2.821 73 T HA 0.076 4.428 4.350 0.004 0.000 0.267 73 T C 2.805 177.061 174.700 -0.739 0.000 1.046 73 T CA 1.344 62.878 62.100 -0.943 0.000 1.139 73 T CB -0.290 67.847 68.868 -1.220 0.000 0.871 73 T HN 0.366 nan 8.240 nan 0.000 0.454 74 A N 1.357 123.840 122.820 -0.561 0.000 1.877 74 A HA 0.006 4.328 4.320 0.004 0.000 0.216 74 A C 2.290 179.714 177.584 -0.266 0.000 1.186 74 A CA 1.191 53.055 52.037 -0.289 0.000 0.620 74 A CB -0.865 17.925 19.000 -0.351 0.000 0.822 74 A HN 0.460 nan 8.150 nan 0.000 0.443 75 L N -0.588 120.443 121.223 -0.320 0.000 2.012 75 L HA -0.186 4.156 4.340 0.004 0.000 0.210 75 L C 2.565 179.404 176.870 -0.052 0.000 1.073 75 L CA 1.287 56.010 54.840 -0.196 0.000 0.748 75 L CB -0.675 41.241 42.059 -0.237 0.000 0.891 75 L HN 0.249 nan 8.230 nan 0.000 0.431 76 V N 0.155 119.992 119.914 -0.128 0.000 2.332 76 V HA -0.336 3.786 4.120 0.004 0.000 0.248 76 V C 2.767 178.794 176.094 -0.112 0.000 1.055 76 V CA 1.911 64.081 62.300 -0.216 0.000 1.038 76 V CB -0.939 30.670 31.823 -0.357 0.000 0.651 76 V HN 0.511 nan 8.190 nan 0.000 0.450 77 A N -1.194 121.637 122.820 0.019 0.000 1.940 77 A HA -0.289 4.033 4.320 0.004 0.000 0.219 77 A C 2.148 179.940 177.584 0.347 0.000 1.176 77 A CA 2.082 54.274 52.037 0.260 0.000 0.631 77 A CB -0.805 18.426 19.000 0.385 0.000 0.814 77 A HN 0.642 nan 8.150 nan 0.000 0.446 78 Y N 1.631 122.058 120.300 0.212 0.000 2.333 78 Y HA -0.167 4.385 4.550 0.004 0.000 0.290 78 Y C 2.633 178.647 175.900 0.190 0.000 1.144 78 Y CA 2.047 60.261 58.100 0.190 0.000 1.228 78 Y CB -0.316 38.167 38.460 0.038 0.000 0.985 78 Y HN 0.436 nan 8.280 nan 0.000 0.542 79 T N -2.175 112.530 114.554 0.252 0.000 3.148 79 T HA 0.283 4.636 4.350 0.004 0.000 0.253 79 T C 0.983 175.887 174.700 0.340 0.000 1.134 79 T CA 0.264 62.513 62.100 0.248 0.000 1.051 79 T CB -0.578 68.441 68.868 0.251 0.000 0.959 79 T HN 0.281 nan 8.240 nan 0.000 0.525 80 G N 0.944 109.948 108.800 0.339 0.000 2.671 80 G HA2 0.432 4.394 3.960 0.004 0.000 0.275 80 G HA3 0.432 4.394 3.960 0.004 0.000 0.275 80 G C 1.051 175.972 174.900 0.035 0.000 1.368 80 G CA -0.048 45.170 45.100 0.197 0.000 1.044 80 G HN 0.262 nan 8.290 nan 0.000 0.543 81 S N -0.938 114.743 115.700 -0.032 0.000 2.442 81 S HA -0.131 4.341 4.470 0.004 0.000 0.236 81 S C 2.176 176.780 174.600 0.006 0.000 1.007 81 S CA 1.107 59.293 58.200 -0.024 0.000 0.965 81 S CB -0.199 62.972 63.200 -0.047 0.000 0.773 81 S HN 0.315 nan 8.310 nan 0.000 0.504 82 I N 2.295 122.876 120.570 0.019 0.000 2.756 82 I HA 0.081 4.254 4.170 0.004 0.000 0.262 82 I C 2.418 178.558 176.117 0.039 0.000 1.225 82 I CA 0.215 61.533 61.300 0.030 0.000 1.472 82 I CB -0.808 37.177 38.000 -0.024 0.000 1.094 82 I HN 0.358 nan 8.210 nan 0.000 0.454 83 A N -0.401 122.404 122.820 -0.026 0.000 1.917 83 A HA -0.197 4.125 4.320 0.004 0.000 0.219 83 A C 2.392 179.999 177.584 0.037 0.000 1.182 83 A CA 2.231 54.208 52.037 -0.099 0.000 0.633 83 A CB -1.142 17.602 19.000 -0.427 0.000 0.819 83 A HN 0.273 nan 8.150 nan 0.000 0.448 84 V N 0.256 120.195 119.914 0.042 0.000 2.261 84 V HA -0.279 3.843 4.120 0.004 0.000 0.246 84 V C 2.347 178.503 176.094 0.103 0.000 1.047 84 V CA 2.579 64.924 62.300 0.076 0.000 1.015 84 V CB -0.847 31.017 31.823 0.070 0.000 0.642 84 V HN 0.716 nan 8.190 nan 0.000 0.446 85 D N -0.901 119.572 120.400 0.121 0.000 2.144 85 D HA -0.193 4.450 4.640 0.004 0.000 0.200 85 D C 1.891 178.267 176.300 0.126 0.000 0.978 85 D CA 1.015 55.114 54.000 0.164 0.000 0.833 85 D CB -0.133 40.806 40.800 0.230 0.000 0.961 85 D HN 0.359 nan 8.370 nan 0.000 0.470 86 F N 1.144 120.980 119.950 -0.189 0.000 2.113 86 F HA -0.107 4.422 4.527 0.004 0.000 0.297 86 F C 1.884 177.673 175.800 -0.018 0.000 1.103 86 F CA 1.239 58.924 58.000 -0.525 0.000 1.248 86 F CB -0.576 38.142 39.000 -0.470 0.000 0.999 86 F HN -0.077 nan 8.300 nan 0.000 0.475 87 N N 0.707 119.379 118.700 -0.046 0.000 2.166 87 N HA -0.199 4.544 4.740 0.004 0.000 0.186 87 N C 2.130 177.655 175.510 0.025 0.000 1.019 87 N CA 1.256 54.284 53.050 -0.036 0.000 0.856 87 N CB -0.588 37.972 38.487 0.122 0.000 0.993 87 N HN 0.400 nan 8.380 nan 0.000 0.426 88 R N 0.922 121.468 120.500 0.075 0.000 2.066 88 R HA -0.018 4.324 4.340 0.004 0.000 0.232 88 R C 1.990 178.383 176.300 0.156 0.000 1.131 88 R CA 1.407 57.580 56.100 0.121 0.000 0.955 88 R CB -0.265 30.112 30.300 0.129 0.000 0.851 88 R HN 0.149 nan 8.270 nan 0.000 0.432 89 A N 0.499 123.435 122.820 0.193 0.000 1.908 89 A HA -0.126 4.196 4.320 0.004 0.000 0.218 89 A C 2.307 180.145 177.584 0.423 0.000 1.181 89 A CA 1.771 54.023 52.037 0.359 0.000 0.627 89 A CB -0.621 18.684 19.000 0.509 0.000 0.818 89 A HN 0.254 nan 8.150 nan 0.000 0.445 90 V N -0.095 119.989 119.914 0.283 0.000 2.307 90 V HA -0.232 3.890 4.120 0.004 0.000 0.245 90 V C 2.652 178.851 176.094 0.174 0.000 1.045 90 V CA 2.200 64.628 62.300 0.212 0.000 1.024 90 V CB -0.767 31.086 31.823 0.050 0.000 0.651 90 V HN 0.667 nan 8.190 nan 0.000 0.449 91 R N 0.383 120.975 120.500 0.153 0.000 2.105 91 R HA -0.164 4.178 4.340 0.004 0.000 0.239 91 R C 1.563 177.965 176.300 0.170 0.000 1.135 91 R CA 1.749 57.946 56.100 0.162 0.000 0.967 91 R CB -0.034 30.362 30.300 0.160 0.000 0.861 91 R HN 0.634 nan 8.270 nan 0.000 0.442 92 E N -0.465 119.838 120.200 0.171 0.000 2.437 92 E HA -0.023 4.329 4.350 0.004 0.000 0.195 92 E C 0.629 177.303 176.600 0.124 0.000 1.029 92 E CA -0.403 56.081 56.400 0.139 0.000 0.948 92 E CB 0.078 29.846 29.700 0.114 0.000 1.082 92 E HN 0.258 nan 8.360 nan 0.000 0.456 93 F N 2.708 122.662 119.950 0.005 0.000 2.043 93 F HA -0.265 4.264 4.527 0.004 0.000 0.297 93 F C 2.244 178.014 175.800 -0.050 0.000 1.121 93 F CA 1.880 59.817 58.000 -0.104 0.000 1.199 93 F CB 0.102 38.917 39.000 -0.308 0.000 0.968 93 F HN -0.130 nan 8.300 nan 0.000 0.478 94 K N 0.166 120.639 120.400 0.121 0.000 2.103 94 K HA -0.217 4.105 4.320 0.004 0.000 0.207 94 K C 1.870 178.436 176.600 -0.057 0.000 1.048 94 K CA 2.019 58.349 56.287 0.072 0.000 0.930 94 K CB -0.221 32.421 32.500 0.237 0.000 0.716 94 K HN 0.467 nan 8.250 nan 0.000 0.444 95 E N -0.448 119.736 120.200 -0.027 0.000 2.285 95 E HA -0.079 4.273 4.350 0.004 0.000 0.194 95 E C 0.471 177.027 176.600 -0.073 0.000 0.997 95 E CA 0.520 56.903 56.400 -0.028 0.000 0.845 95 E CB 0.080 29.788 29.700 0.014 0.000 0.782 95 E HN 0.300 nan 8.360 nan 0.000 0.491 96 N N 0.342 118.962 118.700 -0.133 0.000 2.687 96 N HA 0.080 4.822 4.740 0.004 0.000 0.275 96 N C -2.138 173.207 175.510 -0.275 0.000 1.789 96 N CA -1.097 51.870 53.050 -0.138 0.000 0.806 96 N CB 0.824 39.283 38.487 -0.047 0.000 1.256 96 N HN -0.120 nan 8.380 nan 0.000 0.500 97 P HA -0.051 nan 4.420 nan 0.000 0.217 97 P C 1.424 178.546 177.300 -0.297 0.000 1.150 97 P CA 1.122 63.774 63.100 -0.747 0.000 0.832 97 P CB 0.043 31.285 31.700 -0.763 0.000 0.787 98 G N -0.220 108.479 108.800 -0.169 0.000 2.625 98 G HA2 -0.162 3.800 3.960 0.004 0.000 0.214 98 G HA3 -0.162 3.800 3.960 0.004 0.000 0.214 98 G C 1.365 176.201 174.900 -0.108 0.000 1.132 98 G CA 0.367 45.423 45.100 -0.074 0.000 0.782 98 G HN 0.264 nan 8.290 nan 0.000 0.538 99 Q N -0.585 119.110 119.800 -0.176 0.000 2.175 99 Q HA 0.219 4.562 4.340 0.004 0.000 0.225 99 Q C -0.705 175.030 176.000 -0.442 0.000 0.837 99 Q CA -0.688 54.906 55.803 -0.349 0.000 1.032 99 Q CB 0.458 29.129 28.738 -0.113 0.000 1.137 99 Q HN 0.416 nan 8.270 nan 0.000 0.483 100 F N 1.608 121.310 119.950 -0.414 0.000 2.406 100 F HA 0.176 4.705 4.527 0.003 0.000 0.358 100 F C 0.029 175.724 175.800 -0.175 0.000 1.161 100 F CA -0.492 57.438 58.000 -0.117 0.000 1.185 100 F CB 0.003 39.103 39.000 0.166 0.000 1.421 100 F HN 0.076 nan 8.300 nan 0.000 0.576 101 H N 5.135 124.012 119.070 -0.321 0.000 2.540 101 H HA 0.177 4.735 4.556 0.004 0.000 0.264 101 H C -0.850 174.001 175.328 -0.794 0.000 1.427 101 H CA 0.117 55.876 56.048 -0.481 0.000 1.103 101 H CB -0.072 29.465 29.762 -0.375 0.000 1.572 101 H HN 0.594 nan 8.280 nan 0.000 0.511 102 Y N -0.417 119.524 120.300 -0.599 0.000 2.750 102 Y HA 0.157 4.709 4.550 0.004 0.000 0.247 102 Y C 1.213 177.021 175.900 -0.154 0.000 1.098 102 Y CA -0.620 57.294 58.100 -0.310 0.000 1.120 102 Y CB 0.329 38.726 38.460 -0.105 0.000 1.210 102 Y HN 0.106 nan 8.280 nan 0.000 0.601 103 K N 0.575 120.907 120.400 -0.113 0.000 2.020 103 K HA -0.193 4.130 4.320 0.004 0.000 0.212 103 K C 2.161 178.889 176.600 0.213 0.000 1.050 103 K CA 1.811 58.140 56.287 0.070 0.000 0.929 103 K CB -0.096 32.196 32.500 -0.346 0.000 0.714 103 K HN 0.353 nan 8.250 nan 0.000 0.443 104 A N 0.726 123.567 122.820 0.034 0.000 1.930 104 A HA -0.080 4.242 4.320 0.004 0.000 0.215 104 A C 1.975 179.627 177.584 0.114 0.000 1.176 104 A CA 0.641 52.648 52.037 -0.049 0.000 0.632 104 A CB -0.562 18.320 19.000 -0.197 0.000 0.819 104 A HN 0.306 nan 8.150 nan 0.000 0.445 105 F N 0.349 120.355 119.950 0.093 0.000 2.126 105 F HA -0.229 4.301 4.527 0.004 0.000 0.299 105 F C 2.363 178.278 175.800 0.192 0.000 1.096 105 F CA 2.247 60.342 58.000 0.159 0.000 1.255 105 F CB -0.362 38.721 39.000 0.138 0.000 0.997 105 F HN 0.506 nan 8.300 nan 0.000 0.479 106 H N -1.214 118.114 119.070 0.430 0.000 2.353 106 H HA -0.245 4.313 4.556 0.003 0.000 0.300 106 H C 2.161 177.733 175.328 0.405 0.000 1.090 106 H CA 2.177 58.607 56.048 0.637 0.000 1.327 106 H CB -0.830 29.623 29.762 1.152 0.000 1.383 106 H HN 0.461 nan 8.280 nan 0.000 0.508 107 Y N 0.843 121.299 120.300 0.260 0.000 2.114 107 Y HA -0.273 4.279 4.550 0.004 0.000 0.284 107 Y C 2.090 177.796 175.900 -0.323 0.000 1.143 107 Y CA 1.842 59.768 58.100 -0.291 0.000 1.135 107 Y CB -0.983 37.096 38.460 -0.634 0.000 0.980 107 Y HN 0.076 nan 8.280 nan 0.000 0.499 108 Y N -0.415 119.606 120.300 -0.465 0.000 2.207 108 Y HA -0.221 4.331 4.550 0.003 0.000 0.287 108 Y C 2.407 178.014 175.900 -0.489 0.000 1.156 108 Y CA 1.537 59.348 58.100 -0.481 0.000 1.182 108 Y CB -1.090 37.242 38.460 -0.213 0.000 0.979 108 Y HN 0.281 nan 8.280 nan 0.000 0.521 109 L N -0.672 120.288 121.223 -0.437 0.000 2.056 109 L HA -0.166 4.177 4.340 0.004 0.000 0.207 109 L C 2.190 178.861 176.870 -0.332 0.000 1.078 109 L CA 2.096 56.583 54.840 -0.587 0.000 0.749 109 L CB -1.037 40.396 42.059 -1.043 0.000 0.901 109 L HN 0.145 nan 8.230 nan 0.000 0.433 110 T N -0.908 113.565 114.554 -0.135 0.000 2.708 110 T HA -0.204 4.148 4.350 0.004 0.000 0.266 110 T C 2.029 176.663 174.700 -0.110 0.000 1.037 110 T CA 1.560 63.728 62.100 0.113 0.000 1.146 110 T CB -0.230 68.803 68.868 0.275 0.000 0.865 110 T HN 0.158 nan 8.240 nan 0.000 0.435 111 R N 1.639 121.888 120.500 -0.418 0.000 2.096 111 R HA 0.126 4.468 4.340 0.004 0.000 0.235 111 R C 2.366 178.395 176.300 -0.452 0.000 1.127 111 R CA 1.549 57.378 56.100 -0.452 0.000 0.968 111 R CB -1.007 28.872 30.300 -0.702 0.000 0.861 111 R HN 0.355 nan 8.270 nan 0.000 0.440 112 A N 0.621 123.161 122.820 -0.467 0.000 1.883 112 A HA -0.166 4.156 4.320 0.004 0.000 0.217 112 A C 2.229 179.692 177.584 -0.201 0.000 1.186 112 A CA 1.641 53.412 52.037 -0.444 0.000 0.624 112 A CB -0.779 17.980 19.000 -0.403 0.000 0.822 112 A HN 0.440 nan 8.150 nan 0.000 0.444 113 L N -0.760 120.369 121.223 -0.156 0.000 2.056 113 L HA -0.232 4.110 4.340 0.004 0.000 0.207 113 L C 2.663 179.513 176.870 -0.032 0.000 1.078 113 L CA 1.866 56.662 54.840 -0.073 0.000 0.749 113 L CB -0.376 41.685 42.059 0.004 0.000 0.901 113 L HN 0.483 nan 8.230 nan 0.000 0.433 114 Q N -0.288 119.495 119.800 -0.028 0.000 2.124 114 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 114 Q C 2.277 178.271 176.000 -0.010 0.000 0.977 114 Q CA 1.689 57.494 55.803 0.003 0.000 0.850 114 Q CB -0.205 28.538 28.738 0.009 0.000 0.901 114 Q HN 0.557 nan 8.270 nan 0.000 0.429 115 L N 0.181 121.375 121.223 -0.048 0.000 2.201 115 L HA -0.153 4.189 4.340 0.004 0.000 0.212 115 L C 1.938 178.845 176.870 0.061 0.000 1.105 115 L CA 0.725 55.573 54.840 0.013 0.000 0.775 115 L CB -0.142 41.929 42.059 0.020 0.000 0.913 115 L HN 0.238 nan 8.230 nan 0.000 0.440 116 L N -1.429 119.816 121.223 0.037 0.000 2.509 116 L HA 0.053 4.395 4.340 0.004 0.000 0.222 116 L C 1.024 177.920 176.870 0.043 0.000 1.123 116 L CA -0.238 54.620 54.840 0.030 0.000 0.856 116 L CB -0.184 41.863 42.059 -0.021 0.000 0.985 116 L HN 0.030 nan 8.230 nan 0.000 0.456 117 S N 1.061 116.783 115.700 0.037 0.000 2.546 117 S HA 0.035 4.507 4.470 0.004 0.000 0.290 117 S C 0.139 174.765 174.600 0.043 0.000 1.262 117 S CA 0.051 58.276 58.200 0.043 0.000 1.083 117 S CB 0.287 63.510 63.200 0.039 0.000 0.859 117 S HN 0.351 nan 8.310 nan 0.000 0.495 118 N N 1.414 120.142 118.700 0.047 0.000 3.254 118 N HA 0.608 5.350 4.740 0.004 0.000 0.344 118 N C 1.182 176.709 175.510 0.027 0.000 1.417 118 N CA -0.661 52.410 53.050 0.035 0.000 0.646 118 N CB 0.383 38.892 38.487 0.036 0.000 1.493 118 N HN 0.542 nan 8.380 nan 0.000 0.547 119 G N -0.911 107.898 108.800 0.015 0.000 3.342 119 G HA2 0.116 4.078 3.960 0.004 0.000 0.252 119 G HA3 0.116 4.078 3.960 0.004 0.000 0.252 119 G C -0.620 174.274 174.900 -0.009 0.000 1.011 119 G CA -0.114 44.989 45.100 0.005 0.000 0.869 119 G HN 0.274 nan 8.290 nan 0.000 0.514 120 D N 0.601 120.991 120.400 -0.018 0.000 2.449 120 D HA 0.311 4.954 4.640 0.004 0.000 0.236 120 D C 0.309 176.557 176.300 -0.086 0.000 1.149 120 D CA 0.358 54.309 54.000 -0.082 0.000 0.878 120 D CB 1.212 41.934 40.800 -0.130 0.000 1.198 120 D HN 0.081 nan 8.370 nan 0.000 0.446 121 c N 1.308 119.812 118.600 -0.159 0.000 2.562 121 c HA 0.595 5.167 4.570 0.004 0.000 0.332 121 c C -0.129 173.812 174.090 -0.248 0.000 1.201 121 c CA -0.638 55.636 56.329 -0.091 0.000 1.803 121 c CB 0.837 43.315 42.510 -0.053 0.000 2.328 121 c HN 0.626 nan 8.230 nan 0.000 0.500 122 H N -0.616 118.412 119.070 -0.069 0.000 2.797 122 H HA 0.562 5.120 4.556 0.004 0.000 0.372 122 H C -0.444 174.799 175.328 -0.142 0.000 1.168 122 H CA -0.169 55.819 56.048 -0.099 0.000 1.163 122 H CB 1.536 31.240 29.762 -0.097 0.000 1.778 122 H HN 0.574 nan 8.280 nan 0.000 0.551 123 S N 1.993 117.663 115.700 -0.050 0.000 2.420 123 S HA 0.554 5.026 4.470 0.004 0.000 0.313 123 S C -0.522 173.837 174.600 -0.402 0.000 1.079 123 S CA -0.534 57.538 58.200 -0.213 0.000 1.104 123 S CB -0.721 62.396 63.200 -0.139 0.000 0.969 123 S HN 0.542 nan 8.310 nan 0.000 0.471 124 V N 3.231 122.802 119.914 -0.571 0.000 3.126 124 V HA 0.835 4.957 4.120 0.004 0.000 0.314 124 V C -1.831 173.707 176.094 -0.927 0.000 1.138 124 V CA -1.066 60.842 62.300 -0.654 0.000 1.034 124 V CB 1.203 32.861 31.823 -0.275 0.000 1.075 124 V HN 0.755 nan 8.190 nan 0.000 0.442 125 Y N 0.091 120.347 120.300 -0.073 0.000 2.524 125 Y HA 0.850 5.403 4.550 0.004 0.000 0.347 125 Y C -0.065 175.782 175.900 -0.089 0.000 1.005 125 Y CA -0.810 57.246 58.100 -0.074 0.000 1.025 125 Y CB 2.209 40.629 38.460 -0.067 0.000 1.275 125 Y HN 0.869 nan 8.280 nan 0.000 0.460 126 R N 1.085 121.642 120.500 0.095 0.000 2.515 126 R HA 0.696 5.039 4.340 0.004 0.000 0.291 126 R C -0.936 175.461 176.300 0.162 0.000 1.046 126 R CA -0.572 55.546 56.100 0.030 0.000 0.914 126 R CB 1.423 31.672 30.300 -0.085 0.000 1.191 126 R HN 0.970 nan 8.270 nan 0.000 0.435 127 G N 1.551 110.437 108.800 0.143 0.000 2.389 127 G HA2 0.516 4.478 3.960 0.004 0.000 0.328 127 G HA3 0.516 4.478 3.960 0.004 0.000 0.328 127 G C -0.541 174.612 174.900 0.423 0.000 1.133 127 G CA -0.334 44.966 45.100 0.334 0.000 0.891 127 G HN 0.622 nan 8.290 nan 0.000 0.485 128 T N -1.457 113.395 114.554 0.497 0.000 2.887 128 T HA 0.504 4.856 4.350 0.004 0.000 0.292 128 T C 0.426 175.283 174.700 0.261 0.000 1.087 128 T CA -0.938 61.404 62.100 0.403 0.000 1.009 128 T CB 2.413 71.592 68.868 0.517 0.000 1.203 128 T HN 0.240 nan 8.240 nan 0.000 0.518 129 K N 0.339 120.851 120.400 0.187 0.000 2.334 129 K HA 0.191 4.514 4.320 0.004 0.000 0.195 129 K C 0.422 177.044 176.600 0.038 0.000 1.045 129 K CA 0.400 56.720 56.287 0.056 0.000 1.004 129 K CB 0.280 32.808 32.500 0.047 0.000 0.837 129 K HN 0.674 nan 8.250 nan 0.000 0.510 130 T N 2.184 116.792 114.554 0.091 0.000 2.799 130 T HA 0.251 4.603 4.350 0.004 0.000 0.286 130 T C -0.041 174.626 174.700 -0.054 0.000 0.973 130 T CA -0.558 61.527 62.100 -0.025 0.000 1.035 130 T CB 1.677 70.482 68.868 -0.105 0.000 0.932 130 T HN -0.056 nan 8.240 nan 0.000 0.469 131 R N 2.217 122.627 120.500 -0.151 0.000 2.389 131 R HA 0.407 4.749 4.340 0.004 0.000 0.295 131 R C -1.487 174.603 176.300 -0.350 0.000 1.075 131 R CA -0.158 55.843 56.100 -0.166 0.000 1.005 131 R CB -0.256 29.925 30.300 -0.198 0.000 0.987 131 R HN 0.471 nan 8.270 nan 0.000 0.452 132 F N 3.183 123.065 119.950 -0.113 0.000 2.522 132 F HA 0.418 4.948 4.527 0.004 0.000 0.324 132 F C 0.125 175.913 175.800 -0.021 0.000 1.077 132 F CA -0.505 57.496 58.000 0.001 0.000 0.944 132 F CB 1.641 40.808 39.000 0.278 0.000 1.175 132 F HN 0.448 nan 8.300 nan 0.000 0.468 133 H N 1.303 120.560 119.070 0.311 0.000 2.600 133 H HA 0.209 4.767 4.556 0.004 0.000 0.357 133 H C -1.517 173.979 175.328 0.279 0.000 1.106 133 H CA -0.948 55.237 56.048 0.228 0.000 1.193 133 H CB 1.768 31.609 29.762 0.131 0.000 1.594 133 H HN 0.548 nan 8.280 nan 0.000 0.526 134 Y N 2.195 122.653 120.300 0.263 0.000 2.327 134 Y HA 0.108 4.661 4.550 0.004 0.000 0.336 134 Y C 1.396 177.369 175.900 0.121 0.000 1.035 134 Y CA -0.782 57.423 58.100 0.176 0.000 1.165 134 Y CB 1.028 39.575 38.460 0.145 0.000 1.181 134 Y HN 0.686 nan 8.280 nan 0.000 0.494 135 T N 1.489 115.769 114.554 -0.456 0.000 3.163 135 T HA 0.261 4.614 4.350 0.004 0.000 0.260 135 T C 1.370 175.745 174.700 -0.541 0.000 1.156 135 T CA 0.796 62.664 62.100 -0.386 0.000 1.072 135 T CB -0.605 68.130 68.868 -0.223 0.000 0.937 135 T HN 1.288 nan 8.240 nan 0.000 0.528 136 G N 1.056 109.211 108.800 -1.074 0.000 2.490 136 G HA2 -0.004 3.958 3.960 0.004 0.000 0.214 136 G HA3 -0.004 3.958 3.960 0.004 0.000 0.214 136 G C 0.246 174.980 174.900 -0.277 0.000 1.151 136 G CA -0.303 44.495 45.100 -0.504 0.000 0.684 136 G HN 1.347 nan 8.290 nan 0.000 0.518 137 A N 0.104 122.757 122.820 -0.277 0.000 2.350 137 A HA 1.027 5.350 4.320 0.004 0.000 0.324 137 A C 0.954 178.588 177.584 0.082 0.000 1.118 137 A CA 1.033 53.067 52.037 -0.004 0.000 0.783 137 A CB 1.336 20.327 19.000 -0.015 0.000 1.236 137 A HN 2.553 nan 8.150 nan 0.000 0.457 138 G N 0.295 109.204 108.800 0.182 0.000 2.661 138 G HA2 0.228 4.190 3.960 0.004 0.000 0.685 138 G HA3 0.228 4.190 3.960 0.004 0.000 0.685 138 G C -0.112 174.924 174.900 0.225 0.000 1.298 138 G CA -0.281 44.917 45.100 0.163 0.000 0.855 138 G HN 1.286 nan 8.290 nan 0.000 0.560 139 S N -1.731 114.043 115.700 0.123 0.000 2.669 139 S HA 0.760 5.233 4.470 0.004 0.000 0.270 139 S C 0.286 174.937 174.600 0.085 0.000 1.225 139 S CA -0.192 58.057 58.200 0.081 0.000 0.991 139 S CB 1.660 64.872 63.200 0.020 0.000 0.987 139 S HN 1.209 nan 8.310 nan 0.000 0.552 140 V N 1.263 121.199 119.914 0.036 0.000 2.823 140 V HA 0.652 4.775 4.120 0.004 0.000 0.312 140 V C -0.222 175.810 176.094 -0.103 0.000 1.072 140 V CA -0.705 61.578 62.300 -0.029 0.000 0.937 140 V CB 2.005 33.790 31.823 -0.064 0.000 1.013 140 V HN 0.777 nan 8.190 nan 0.000 0.430 141 R N 1.633 121.992 120.500 -0.236 0.000 2.668 141 R HA 0.487 4.830 4.340 0.004 0.000 0.272 141 R C -0.743 175.329 176.300 -0.381 0.000 1.019 141 R CA -0.536 55.421 56.100 -0.240 0.000 0.894 141 R CB 1.687 31.908 30.300 -0.131 0.000 1.228 141 R HN 0.554 nan 8.270 nan 0.000 0.460 142 F N 0.813 120.753 119.950 -0.017 0.000 2.656 142 F HA 0.245 4.774 4.527 0.004 0.000 0.291 142 F C 1.865 177.653 175.800 -0.019 0.000 1.122 142 F CA 1.062 59.040 58.000 -0.037 0.000 1.427 142 F CB 0.640 39.582 39.000 -0.097 0.000 1.125 142 F HN 0.969 nan 8.300 nan 0.000 0.583 143 G N 0.239 109.094 108.800 0.093 0.000 3.548 143 G HA2 -0.363 3.599 3.960 0.004 0.000 0.224 143 G HA3 -0.363 3.599 3.960 0.004 0.000 0.224 143 G C 0.611 175.532 174.900 0.035 0.000 1.351 143 G CA 0.409 45.539 45.100 0.051 0.000 0.905 143 G HN 0.496 nan 8.290 nan 0.000 0.561 144 Q N 0.536 120.395 119.800 0.098 0.000 2.382 144 Q HA 0.644 4.986 4.340 0.004 0.000 0.229 144 Q C -0.113 175.918 176.000 0.051 0.000 1.006 144 Q CA -0.750 55.114 55.803 0.102 0.000 0.916 144 Q CB 0.654 29.474 28.738 0.136 0.000 1.235 144 Q HN 0.325 nan 8.270 nan 0.000 0.512 145 F N 0.973 120.938 119.950 0.026 0.000 2.496 145 F HA 0.242 4.771 4.527 0.003 0.000 0.344 145 F C 0.675 176.489 175.800 0.023 0.000 1.155 145 F CA 0.458 58.426 58.000 -0.053 0.000 1.302 145 F CB 1.145 40.021 39.000 -0.206 0.000 1.159 145 F HN 0.677 nan 8.300 nan 0.000 0.595 146 T N -1.403 113.229 114.554 0.130 0.000 2.909 146 T HA 0.542 4.895 4.350 0.004 0.000 0.299 146 T C -0.537 174.208 174.700 0.075 0.000 1.073 146 T CA -0.985 61.131 62.100 0.026 0.000 0.999 146 T CB 1.645 70.311 68.868 -0.337 0.000 1.098 146 T HN 0.538 nan 8.240 nan 0.000 0.477 147 S N 0.834 116.590 115.700 0.093 0.000 2.713 147 S HA 0.903 5.375 4.470 0.004 0.000 0.283 147 S C -0.293 174.251 174.600 -0.093 0.000 1.161 147 S CA -0.054 58.189 58.200 0.072 0.000 0.999 147 S CB 0.552 63.817 63.200 0.108 0.000 1.039 147 S HN 1.553 nan 8.310 nan 0.000 0.548 148 S N 0.670 116.316 115.700 -0.091 0.000 2.611 148 S HA 0.660 5.133 4.470 0.004 0.000 0.268 148 S C -1.025 173.536 174.600 -0.066 0.000 1.156 148 S CA -0.739 57.388 58.200 -0.122 0.000 0.817 148 S CB 1.132 64.251 63.200 -0.136 0.000 1.122 148 S HN 0.759 nan 8.310 nan 0.000 0.466 149 S N -0.442 115.245 115.700 -0.022 0.000 2.570 149 S HA 0.611 5.083 4.470 0.004 0.000 0.286 149 S C 0.359 175.037 174.600 0.130 0.000 1.099 149 S CA -0.981 57.257 58.200 0.063 0.000 0.913 149 S CB 1.174 64.417 63.200 0.073 0.000 1.085 149 S HN 0.719 nan 8.310 nan 0.000 0.480 150 L N 2.109 123.418 121.223 0.142 0.000 2.395 150 L HA 0.169 4.511 4.340 0.004 0.000 0.218 150 L C 1.141 178.184 176.870 0.289 0.000 1.130 150 L CA 0.429 55.361 54.840 0.153 0.000 0.826 150 L CB -0.028 42.083 42.059 0.088 0.000 0.941 150 L HN 0.537 nan 8.230 nan 0.000 0.451 151 S N -0.054 115.786 115.700 0.233 0.000 2.422 151 S HA 0.128 4.600 4.470 0.004 0.000 0.298 151 S C 0.946 175.574 174.600 0.047 0.000 1.118 151 S CA -0.643 57.640 58.200 0.138 0.000 1.083 151 S CB 1.297 64.556 63.200 0.099 0.000 0.971 151 S HN 0.144 nan 8.310 nan 0.000 0.478 152 K N 4.159 124.397 120.400 -0.270 0.000 2.148 152 K HA -0.055 4.268 4.320 0.004 0.000 0.204 152 K C 2.019 178.477 176.600 -0.237 0.000 1.050 152 K CA 1.133 57.062 56.287 -0.597 0.000 0.942 152 K CB -0.067 31.884 32.500 -0.915 0.000 0.724 152 K HN 0.673 nan 8.250 nan 0.000 0.446 153 K N 0.355 120.682 120.400 -0.122 0.000 2.057 153 K HA -0.121 4.202 4.320 0.004 0.000 0.207 153 K C 1.795 178.416 176.600 0.034 0.000 1.049 153 K CA 1.394 57.658 56.287 -0.038 0.000 0.931 153 K CB 0.023 32.519 32.500 -0.007 0.000 0.714 153 K HN -0.025 nan 8.250 nan 0.000 0.440 154 V N 1.341 121.297 119.914 0.070 0.000 2.343 154 V HA -0.246 3.876 4.120 0.004 0.000 0.247 154 V C 2.455 178.675 176.094 0.210 0.000 1.051 154 V CA 2.019 64.416 62.300 0.161 0.000 1.036 154 V CB -0.673 31.245 31.823 0.158 0.000 0.654 154 V HN 0.528 nan 8.190 nan 0.000 0.451 155 A N -1.031 121.843 122.820 0.090 0.000 1.933 155 A HA -0.247 4.076 4.320 0.004 0.000 0.218 155 A C 2.071 179.716 177.584 0.101 0.000 1.175 155 A CA 1.643 53.718 52.037 0.063 0.000 0.628 155 A CB -0.380 18.641 19.000 0.035 0.000 0.814 155 A HN 0.641 nan 8.150 nan 0.000 0.444 156 Q N 0.542 120.343 119.800 0.003 0.000 2.360 156 Q HA 0.077 4.419 4.340 0.004 0.000 0.202 156 Q C 0.509 176.628 176.000 0.198 0.000 0.915 156 Q CA 0.238 56.019 55.803 -0.038 0.000 0.943 156 Q CB 0.078 28.697 28.738 -0.198 0.000 1.064 156 Q HN 0.738 nan 8.270 nan 0.000 0.511 157 S N -0.058 115.777 115.700 0.226 0.000 2.579 157 S HA -0.042 4.431 4.470 0.004 0.000 0.275 157 S C 1.063 175.786 174.600 0.205 0.000 1.345 157 S CA -0.548 57.769 58.200 0.196 0.000 1.031 157 S CB 1.314 64.622 63.200 0.179 0.000 0.892 157 S HN 0.194 nan 8.310 nan 0.000 0.529 158 Q N 1.105 120.977 119.800 0.121 0.000 2.308 158 Q HA -0.236 4.106 4.340 0.004 0.000 0.209 158 Q C 1.738 177.737 176.000 -0.002 0.000 0.985 158 Q CA 2.177 58.024 55.803 0.073 0.000 0.881 158 Q CB -0.379 28.381 28.738 0.036 0.000 0.917 158 Q HN 1.023 nan 8.270 nan 0.000 0.443 159 E N -1.337 118.807 120.200 -0.095 0.000 2.204 159 E HA -0.145 4.207 4.350 0.004 0.000 0.194 159 E C 0.766 177.098 176.600 -0.447 0.000 0.989 159 E CA 1.033 57.226 56.400 -0.344 0.000 0.824 159 E CB 0.040 29.395 29.700 -0.575 0.000 0.756 159 E HN 0.377 nan 8.360 nan 0.000 0.477 160 F N -1.288 118.736 119.950 0.124 0.000 2.667 160 F HA 0.281 4.810 4.527 0.004 0.000 0.288 160 F C 0.466 176.400 175.800 0.223 0.000 1.086 160 F CA -0.376 57.717 58.000 0.155 0.000 1.297 160 F CB 0.382 39.479 39.000 0.162 0.000 1.059 160 F HN -0.091 nan 8.300 nan 0.000 0.624 161 F N 0.271 120.362 119.950 0.235 0.000 2.507 161 F HA 0.630 5.160 4.527 0.004 0.000 0.327 161 F C -0.018 175.849 175.800 0.111 0.000 1.068 161 F CA -0.772 57.325 58.000 0.162 0.000 0.965 161 F CB 1.455 40.539 39.000 0.140 0.000 1.192 161 F HN -0.248 nan 8.300 nan 0.000 0.476 162 S N 3.054 118.183 115.700 -0.952 0.000 2.541 162 S HA 0.245 4.717 4.470 0.004 0.000 0.271 162 S C -0.099 173.904 174.600 -0.995 0.000 1.133 162 S CA -0.823 56.987 58.200 -0.649 0.000 0.876 162 S CB 1.329 64.371 63.200 -0.263 0.000 1.105 162 S HN 0.746 nan 8.310 nan 0.000 0.470 163 D N 1.695 121.863 120.400 -0.386 0.000 2.265 163 D HA -0.096 4.546 4.640 0.004 0.000 0.208 163 D C 1.077 177.311 176.300 -0.110 0.000 0.977 163 D CA 1.285 55.194 54.000 -0.152 0.000 0.871 163 D CB -0.124 40.753 40.800 0.129 0.000 0.925 163 D HN 0.688 nan 8.370 nan 0.000 0.485 164 H N -0.427 118.531 119.070 -0.187 0.000 2.551 164 H HA 0.174 4.733 4.556 0.004 0.000 0.266 164 H C 1.513 176.757 175.328 -0.141 0.000 0.977 164 H CA 0.192 56.182 56.048 -0.097 0.000 1.163 164 H CB 0.708 30.428 29.762 -0.070 0.000 1.381 164 H HN 0.050 nan 8.280 nan 0.000 0.581 165 G N 0.191 108.898 108.800 -0.155 0.000 2.849 165 G HA2 0.325 4.287 3.960 0.004 0.000 0.174 165 G HA3 0.325 4.287 3.960 0.004 0.000 0.174 165 G C -0.526 174.375 174.900 0.000 0.000 1.370 165 G CA -0.219 44.831 45.100 -0.085 0.000 1.040 165 G HN 0.094 nan 8.290 nan 0.000 0.582 166 T N -0.240 114.423 114.554 0.183 0.000 2.909 166 T HA 0.479 4.832 4.350 0.004 0.000 0.299 166 T C -1.478 173.353 174.700 0.218 0.000 1.073 166 T CA -0.255 61.921 62.100 0.127 0.000 0.999 166 T CB 1.963 70.756 68.868 -0.124 0.000 1.098 166 T HN 0.418 nan 8.240 nan 0.000 0.477 167 L N 3.075 124.297 121.223 -0.002 0.000 2.298 167 L HA 0.677 5.019 4.340 0.004 0.000 0.284 167 L C -1.612 175.150 176.870 -0.180 0.000 1.013 167 L CA -0.481 54.281 54.840 -0.130 0.000 0.824 167 L CB 0.152 41.987 42.059 -0.373 0.000 1.221 167 L HN 0.548 nan 8.230 nan 0.000 0.418 168 F N 5.759 125.703 119.950 -0.011 0.000 2.408 168 F HA 0.496 5.026 4.527 0.004 0.000 0.344 168 F C 0.262 176.022 175.800 -0.068 0.000 1.112 168 F CA -0.297 57.667 58.000 -0.060 0.000 1.096 168 F CB 1.111 40.028 39.000 -0.139 0.000 1.129 168 F HN 0.267 nan 8.300 nan 0.000 0.486 169 I N 5.636 126.250 120.570 0.073 0.000 2.355 169 I HA 0.405 4.578 4.170 0.004 0.000 0.288 169 I C -0.602 175.296 176.117 -0.366 0.000 0.999 169 I CA -0.317 60.959 61.300 -0.039 0.000 1.163 169 I CB 0.972 39.037 38.000 0.109 0.000 1.316 169 I HN 0.427 nan 8.210 nan 0.000 0.454 170 I N 6.040 126.354 120.570 -0.428 0.000 2.608 170 I HA 0.400 4.572 4.170 0.004 0.000 0.295 170 I C -0.349 175.530 176.117 -0.397 0.000 1.049 170 I CA -0.804 60.215 61.300 -0.469 0.000 1.063 170 I CB 2.327 40.096 38.000 -0.385 0.000 1.248 170 I HN 0.449 nan 8.210 nan 0.000 0.424 171 K N 3.652 123.868 120.400 -0.306 0.000 2.367 171 K HA 0.480 4.802 4.320 0.004 0.000 0.263 171 K C -0.909 175.693 176.600 0.004 0.000 1.000 171 K CA -0.220 55.977 56.287 -0.150 0.000 0.891 171 K CB 1.544 33.975 32.500 -0.115 0.000 1.117 171 K HN 0.696 nan 8.250 nan 0.000 0.443 172 T N 2.235 116.802 114.554 0.022 0.000 2.855 172 T HA 0.352 4.704 4.350 0.004 0.000 0.281 172 T C 0.107 174.843 174.700 0.060 0.000 1.007 172 T CA -0.653 61.497 62.100 0.083 0.000 1.009 172 T CB 0.898 69.799 68.868 0.056 0.000 0.983 172 T HN 0.780 nan 8.240 nan 0.000 0.455 173 c N 3.889 122.507 118.600 0.029 0.000 3.491 173 c HA 0.414 4.986 4.570 0.004 0.000 0.298 173 c C 1.813 175.915 174.090 0.021 0.000 1.424 173 c CA -0.374 55.970 56.329 0.024 0.000 1.772 173 c CB -0.955 41.553 42.510 -0.004 0.000 2.447 173 c HN 0.824 nan 8.230 nan 0.000 0.670 174 L N 0.400 121.617 121.223 -0.010 0.000 2.701 174 L HA 0.283 4.625 4.340 0.004 0.000 0.238 174 L C 1.535 178.380 176.870 -0.042 0.000 1.106 174 L CA 0.194 55.014 54.840 -0.033 0.000 0.898 174 L CB -0.232 41.766 42.059 -0.103 0.000 1.188 174 L HN 0.387 nan 8.230 nan 0.000 0.508 175 G N 0.574 109.360 108.800 -0.025 0.000 2.544 175 G HA2 0.373 4.335 3.960 0.004 0.000 0.242 175 G HA3 0.373 4.335 3.960 0.004 0.000 0.242 175 G C -0.658 174.206 174.900 -0.059 0.000 1.247 175 G CA -0.037 45.027 45.100 -0.060 0.000 0.840 175 G HN -0.116 nan 8.290 nan 0.000 0.578 176 V N 1.975 121.839 119.914 -0.084 0.000 2.604 176 V HA 0.207 4.329 4.120 0.004 0.000 0.305 176 V C -0.823 175.247 176.094 -0.040 0.000 1.043 176 V CA -0.964 61.308 62.300 -0.046 0.000 0.888 176 V CB 1.737 33.547 31.823 -0.022 0.000 0.995 176 V HN 0.681 nan 8.190 nan 0.000 0.429 177 Y N 6.217 126.416 120.300 -0.169 0.000 2.587 177 Y HA 0.341 4.893 4.550 0.004 0.000 0.344 177 Y C 0.892 176.831 175.900 0.064 0.000 1.061 177 Y CA -0.807 57.237 58.100 -0.093 0.000 1.370 177 Y CB 0.661 39.106 38.460 -0.025 0.000 1.163 177 Y HN 0.636 nan 8.280 nan 0.000 0.527 178 I N 3.174 123.690 120.570 -0.089 0.000 3.877 178 I HA 0.281 4.453 4.170 0.004 0.000 0.332 178 I C 1.530 177.603 176.117 -0.074 0.000 1.525 178 I CA -0.293 61.023 61.300 0.026 0.000 1.146 178 I CB 0.155 38.191 38.000 0.060 0.000 1.137 178 I HN 0.486 nan 8.210 nan 0.000 0.424 179 K N 1.922 122.029 120.400 -0.489 0.000 2.160 179 K HA -0.152 4.170 4.320 0.004 0.000 0.206 179 K C 1.240 177.720 176.600 -0.200 0.000 1.047 179 K CA 1.706 57.777 56.287 -0.360 0.000 0.930 179 K CB 0.173 32.327 32.500 -0.577 0.000 0.720 179 K HN 0.406 nan 8.250 nan 0.000 0.450 180 E N -0.415 119.644 120.200 -0.235 0.000 2.476 180 E HA -0.030 4.323 4.350 0.004 0.000 0.191 180 E C -0.284 176.073 176.600 -0.406 0.000 1.064 180 E CA 0.388 56.607 56.400 -0.301 0.000 0.866 180 E CB 0.218 29.677 29.700 -0.401 0.000 0.952 180 E HN 0.311 nan 8.360 nan 0.000 0.492 181 F N -0.144 119.797 119.950 -0.014 0.000 2.749 181 F HA 0.236 4.766 4.527 0.004 0.000 0.380 181 F C 0.388 176.158 175.800 -0.050 0.000 1.365 181 F CA -0.430 57.593 58.000 0.038 0.000 1.186 181 F CB 0.912 39.932 39.000 0.033 0.000 1.080 181 F HN -0.256 nan 8.300 nan 0.000 0.513 182 S N -1.130 114.595 115.700 0.042 0.000 2.661 182 S HA 0.515 4.987 4.470 0.004 0.000 0.285 182 S C 0.266 174.833 174.600 -0.056 0.000 1.138 182 S CA -0.358 57.841 58.200 -0.003 0.000 0.855 182 S CB 0.784 64.026 63.200 0.071 0.000 1.136 182 S HN 0.074 nan 8.310 nan 0.000 0.484 183 F N 1.604 121.597 119.950 0.071 0.000 2.512 183 F HA 0.395 4.924 4.527 0.004 0.000 0.296 183 F C 1.384 177.211 175.800 0.044 0.000 1.110 183 F CA 0.533 58.563 58.000 0.050 0.000 1.446 183 F CB 0.264 39.291 39.000 0.045 0.000 1.092 183 F HN 0.309 nan 8.300 nan 0.000 0.554 184 R N -0.351 120.286 120.500 0.229 0.000 2.607 184 R HA 0.201 4.543 4.340 0.004 0.000 0.278 184 R C -2.235 174.133 176.300 0.113 0.000 1.637 184 R CA -1.348 54.847 56.100 0.158 0.000 1.325 184 R CB 0.922 31.322 30.300 0.166 0.000 1.211 184 R HN -0.094 nan 8.270 nan 0.000 0.565 185 P HA -0.226 nan 4.420 nan 0.000 0.218 185 P C 0.884 178.230 177.300 0.076 0.000 1.148 185 P CA 1.211 64.339 63.100 0.047 0.000 0.822 185 P CB 0.200 31.914 31.700 0.023 0.000 0.784 186 D N -0.701 119.751 120.400 0.086 0.000 2.265 186 D HA -0.218 4.425 4.640 0.004 0.000 0.208 186 D C 1.365 177.737 176.300 0.121 0.000 0.977 186 D CA 0.988 55.045 54.000 0.096 0.000 0.871 186 D CB -0.542 40.309 40.800 0.087 0.000 0.925 186 D HN 0.195 nan 8.370 nan 0.000 0.485 187 Q N 0.151 120.032 119.800 0.135 0.000 2.369 187 Q HA -0.072 4.270 4.340 0.004 0.000 0.206 187 Q C 0.197 176.284 176.000 0.145 0.000 0.963 187 Q CA 0.419 56.317 55.803 0.158 0.000 0.894 187 Q CB -0.127 28.717 28.738 0.177 0.000 0.965 187 Q HN 0.385 nan 8.270 nan 0.000 0.475 188 E N 1.163 121.455 120.200 0.153 0.000 2.228 188 E HA -0.194 4.158 4.350 0.004 0.000 0.213 188 E C -0.928 175.806 176.600 0.223 0.000 1.282 188 E CA 0.663 57.206 56.400 0.237 0.000 0.707 188 E CB -1.664 28.176 29.700 0.233 0.000 1.150 188 E HN 0.547 nan 8.360 nan 0.000 0.362 189 E N -0.437 119.845 120.200 0.135 0.000 2.360 189 E HA 0.315 4.667 4.350 0.004 0.000 0.269 189 E C -0.025 176.641 176.600 0.111 0.000 1.022 189 E CA -0.138 56.321 56.400 0.099 0.000 0.887 189 E CB 1.251 31.002 29.700 0.085 0.000 0.990 189 E HN -0.056 nan 8.360 nan 0.000 0.426 190 V N 4.278 124.226 119.914 0.055 0.000 2.443 190 V HA 0.155 4.277 4.120 0.004 0.000 0.293 190 V C -0.797 175.281 176.094 -0.027 0.000 1.021 190 V CA -0.810 61.483 62.300 -0.011 0.000 0.848 190 V CB 1.391 33.144 31.823 -0.117 0.000 0.998 190 V HN 0.479 nan 8.190 nan 0.000 0.424 191 L N 7.322 128.530 121.223 -0.025 0.000 2.290 191 L HA 0.566 4.908 4.340 0.004 0.000 0.284 191 L C -0.399 176.444 176.870 -0.045 0.000 1.078 191 L CA 0.571 55.399 54.840 -0.020 0.000 0.815 191 L CB 0.589 42.614 42.059 -0.057 0.000 1.162 191 L HN 0.512 nan 8.230 nan 0.000 0.435 192 I N 7.767 128.310 120.570 -0.044 0.000 2.378 192 I HA 0.407 4.579 4.170 0.004 0.000 0.291 192 I C -2.088 173.905 176.117 -0.206 0.000 0.992 192 I CA -1.971 59.265 61.300 -0.106 0.000 1.154 192 I CB 1.788 39.742 38.000 -0.077 0.000 1.315 192 I HN 0.536 nan 8.210 nan 0.000 0.448 193 P HA 0.064 nan 4.420 nan 0.000 0.275 193 P C 0.710 177.549 177.300 -0.768 0.000 1.228 193 P CA -0.140 62.425 63.100 -0.891 0.000 0.786 193 P CB 1.107 31.986 31.700 -1.368 0.000 0.927 194 G N 1.395 109.752 108.800 -0.737 0.000 2.679 194 G HA2 -0.191 3.771 3.960 0.004 0.000 0.212 194 G HA3 -0.191 3.771 3.960 0.004 0.000 0.212 194 G C 0.757 175.530 174.900 -0.212 0.000 1.137 194 G CA 0.187 45.094 45.100 -0.321 0.000 0.787 194 G HN 0.653 nan 8.290 nan 0.000 0.534 195 Y N -0.565 119.597 120.300 -0.229 0.000 2.468 195 Y HA 0.459 5.012 4.550 0.004 0.000 0.268 195 Y C 0.769 176.542 175.900 -0.211 0.000 1.177 195 Y CA -1.401 56.578 58.100 -0.201 0.000 1.265 195 Y CB -0.307 38.031 38.460 -0.203 0.000 1.103 195 Y HN 0.159 nan 8.280 nan 0.000 0.522 196 E N 1.598 121.613 120.200 -0.308 0.000 2.289 196 E HA 0.408 4.760 4.350 0.004 0.000 0.278 196 E C -1.163 175.140 176.600 -0.496 0.000 1.032 196 E CA -0.494 55.687 56.400 -0.365 0.000 0.854 196 E CB 0.994 30.435 29.700 -0.431 0.000 1.046 196 E HN 0.141 nan 8.360 nan 0.000 0.409 197 V N 5.437 125.055 119.914 -0.493 0.000 2.459 197 V HA 0.237 4.359 4.120 0.004 0.000 0.295 197 V C -1.089 174.646 176.094 -0.599 0.000 1.029 197 V CA -0.695 61.329 62.300 -0.459 0.000 0.874 197 V CB 1.007 32.703 31.823 -0.212 0.000 0.985 197 V HN 0.593 nan 8.190 nan 0.000 0.438 198 Y N 3.340 123.584 120.300 -0.094 0.000 2.335 198 Y HA 0.353 4.906 4.550 0.004 0.000 0.339 198 Y C 1.230 177.088 175.900 -0.071 0.000 0.987 198 Y CA -0.466 57.582 58.100 -0.087 0.000 1.140 198 Y CB 1.260 39.653 38.460 -0.111 0.000 1.173 198 Y HN 0.621 nan 8.280 nan 0.000 0.486 199 Q N 1.787 121.616 119.800 0.049 0.000 2.408 199 Q HA 0.059 4.402 4.340 0.004 0.000 0.205 199 Q C 0.167 176.195 176.000 0.046 0.000 0.919 199 Q CA 0.336 56.159 55.803 0.033 0.000 0.932 199 Q CB 0.701 29.447 28.738 0.012 0.000 1.058 199 Q HN 0.425 nan 8.270 nan 0.000 0.517 200 K N 1.218 121.657 120.400 0.065 0.000 2.483 200 K HA 0.412 4.734 4.320 0.004 0.000 0.256 200 K C -1.672 174.946 176.600 0.030 0.000 0.961 200 K CA -0.364 55.961 56.287 0.062 0.000 0.873 200 K CB 1.479 34.043 32.500 0.106 0.000 1.107 200 K HN -0.186 nan 8.250 nan 0.000 0.432 201 V N 4.426 124.285 119.914 -0.093 0.000 2.588 201 V HA 0.545 4.667 4.120 0.004 0.000 0.304 201 V C -0.678 175.300 176.094 -0.193 0.000 1.042 201 V CA -0.906 61.235 62.300 -0.266 0.000 0.877 201 V CB 1.663 32.983 31.823 -0.837 0.000 0.996 201 V HN 0.751 nan 8.190 nan 0.000 0.425 202 R N 2.157 122.646 120.500 -0.018 0.000 2.538 202 R HA 0.573 4.915 4.340 0.004 0.000 0.292 202 R C -0.743 175.611 176.300 0.091 0.000 1.008 202 R CA -0.335 55.794 56.100 0.047 0.000 0.896 202 R CB 1.960 32.279 30.300 0.032 0.000 1.187 202 R HN 0.757 nan 8.270 nan 0.000 0.440 203 T N 3.983 118.607 114.554 0.117 0.000 2.869 203 T HA 0.230 4.582 4.350 0.004 0.000 0.295 203 T C -0.552 174.198 174.700 0.083 0.000 0.987 203 T CA -0.125 62.050 62.100 0.125 0.000 1.109 203 T CB 1.080 70.043 68.868 0.158 0.000 0.932 203 T HN 0.482 nan 8.240 nan 0.000 0.518 204 Q N 1.347 121.191 119.800 0.074 0.000 2.305 204 Q HA 0.554 4.896 4.340 0.004 0.000 0.271 204 Q C 0.599 176.642 176.000 0.070 0.000 1.046 204 Q CA -0.839 54.998 55.803 0.056 0.000 0.798 204 Q CB 2.337 31.103 28.738 0.045 0.000 1.286 204 Q HN 0.977 nan 8.270 nan 0.000 0.435 205 G N 1.510 110.365 108.800 0.091 0.000 2.578 205 G HA2 -0.392 3.570 3.960 0.004 0.000 0.275 205 G HA3 -0.392 3.570 3.960 0.004 0.000 0.275 205 G C -0.008 175.016 174.900 0.206 0.000 1.271 205 G CA 0.901 46.096 45.100 0.158 0.000 0.941 205 G HN 0.883 nan 8.290 nan 0.000 0.564 206 Y N 0.513 120.849 120.300 0.061 0.000 2.478 206 Y HA 0.384 4.936 4.550 0.004 0.000 0.261 206 Y C 1.475 177.436 175.900 0.102 0.000 1.127 206 Y CA 0.740 58.883 58.100 0.071 0.000 1.288 206 Y CB -0.051 38.439 38.460 0.049 0.000 1.084 206 Y HN 0.656 nan 8.280 nan 0.000 0.530 207 N N -0.797 117.637 118.700 -0.442 0.000 2.217 207 N HA 0.129 4.871 4.740 0.004 0.000 0.239 207 N C -0.990 174.430 175.510 -0.149 0.000 1.330 207 N CA -0.355 52.489 53.050 -0.344 0.000 0.838 207 N CB -0.112 38.040 38.487 -0.558 0.000 1.287 207 N HN 0.391 nan 8.380 nan 0.000 0.498 208 E N 0.657 120.802 120.200 -0.092 0.000 2.207 208 E HA 0.526 4.878 4.350 0.004 0.000 0.270 208 E C -0.674 175.903 176.600 -0.038 0.000 0.927 208 E CA -0.729 55.629 56.400 -0.069 0.000 0.799 208 E CB 2.400 32.095 29.700 -0.008 0.000 1.172 208 E HN 0.120 nan 8.360 nan 0.000 0.404 209 I N 2.518 123.040 120.570 -0.080 0.000 2.478 209 I HA 0.258 4.430 4.170 0.004 0.000 0.287 209 I C -1.184 175.006 176.117 0.122 0.000 1.042 209 I CA -0.777 60.530 61.300 0.012 0.000 1.067 209 I CB 1.419 39.380 38.000 -0.064 0.000 1.233 209 I HN 0.448 nan 8.210 nan 0.000 0.431 210 F N 7.519 127.462 119.950 -0.013 0.000 2.391 210 F HA 0.544 5.074 4.527 0.004 0.000 0.359 210 F C -0.831 174.931 175.800 -0.063 0.000 1.122 210 F CA -0.364 57.624 58.000 -0.021 0.000 1.120 210 F CB 0.713 39.702 39.000 -0.019 0.000 1.142 210 F HN 0.207 nan 8.300 nan 0.000 0.483 211 L N 6.418 127.421 121.223 -0.366 0.000 2.305 211 L HA 0.468 4.810 4.340 0.004 0.000 0.284 211 L C -0.654 175.982 176.870 -0.390 0.000 1.013 211 L CA -0.523 54.085 54.840 -0.385 0.000 0.819 211 L CB 1.342 42.933 42.059 -0.780 0.000 1.227 211 L HN 0.569 nan 8.230 nan 0.000 0.417 212 D N 0.424 120.784 120.400 -0.068 0.000 2.732 212 D HA 0.330 4.972 4.640 0.004 0.000 0.292 212 D C -0.340 176.039 176.300 0.133 0.000 1.135 212 D CA -0.386 53.626 54.000 0.020 0.000 1.071 212 D CB 2.273 43.162 40.800 0.148 0.000 1.457 212 D HN 0.339 nan 8.370 nan 0.000 0.547 213 S N 0.351 116.107 115.700 0.093 0.000 3.524 213 S HA -0.099 4.373 4.470 0.004 0.000 0.377 213 S C -2.491 172.130 174.600 0.035 0.000 0.949 213 S CA 0.174 58.411 58.200 0.061 0.000 1.264 213 S CB -1.263 61.971 63.200 0.057 0.000 0.918 213 S HN 0.323 nan 8.310 nan 0.000 0.517 214 P HA 0.382 nan 4.420 nan 0.000 0.275 214 P C -0.336 176.894 177.300 -0.117 0.000 1.228 214 P CA -0.230 62.801 63.100 -0.114 0.000 0.786 214 P CB 0.792 32.453 31.700 -0.067 0.000 0.927 215 K N 0.842 121.137 120.400 -0.175 0.000 2.551 215 K HA 0.538 4.860 4.320 0.004 0.000 0.269 215 K C -0.847 175.684 176.600 -0.117 0.000 0.949 215 K CA -1.209 55.011 56.287 -0.110 0.000 0.849 215 K CB 2.078 34.530 32.500 -0.081 0.000 1.411 215 K HN 0.221 nan 8.250 nan 0.000 0.432 216 R N 1.868 122.332 120.500 -0.060 0.000 2.357 216 R HA 0.253 4.595 4.340 0.004 0.000 0.296 216 R C -1.018 175.258 176.300 -0.039 0.000 1.052 216 R CA -0.415 55.676 56.100 -0.014 0.000 0.988 216 R CB 1.007 31.320 30.300 0.023 0.000 1.025 216 R HN 0.733 nan 8.270 nan 0.000 0.469 217 K N 2.922 123.301 120.400 -0.036 0.000 2.435 217 K HA 0.296 4.618 4.320 0.004 0.000 0.251 217 K C -0.805 175.739 176.600 -0.092 0.000 0.954 217 K CA -0.836 55.411 56.287 -0.066 0.000 0.820 217 K CB 1.462 33.919 32.500 -0.071 0.000 1.292 217 K HN 0.468 nan 8.250 nan 0.000 0.436 218 K N 1.252 121.585 120.400 -0.111 0.000 2.414 218 K HA 0.103 4.425 4.320 0.004 0.000 0.272 218 K C -0.134 176.371 176.600 -0.158 0.000 0.993 218 K CA -0.014 56.183 56.287 -0.150 0.000 0.964 218 K CB 0.905 33.327 32.500 -0.130 0.000 0.925 218 K HN 0.459 nan 8.250 nan 0.000 0.487 219 S N 1.323 116.897 115.700 -0.210 0.000 2.672 219 S HA 0.117 4.589 4.470 0.004 0.000 0.276 219 S C 1.138 175.608 174.600 -0.217 0.000 1.207 219 S CA -0.844 57.233 58.200 -0.205 0.000 1.002 219 S CB 0.782 63.821 63.200 -0.268 0.000 0.998 219 S HN 0.536 nan 8.310 nan 0.000 0.542 220 N N -0.074 118.484 118.700 -0.236 0.000 2.250 220 N HA 0.002 4.744 4.740 0.004 0.000 0.181 220 N C -0.522 174.686 175.510 -0.504 0.000 1.017 220 N CA 1.125 53.962 53.050 -0.354 0.000 0.866 220 N CB -0.100 38.150 38.487 -0.396 0.000 0.985 220 N HN 0.512 nan 8.380 nan 0.000 0.429 221 Y N 0.119 120.252 120.300 -0.277 0.000 2.387 221 Y HA 0.431 4.983 4.550 0.003 0.000 0.336 221 Y C -0.072 175.585 175.900 -0.406 0.000 1.067 221 Y CA -1.043 56.859 58.100 -0.329 0.000 1.114 221 Y CB 1.378 39.556 38.460 -0.470 0.000 1.208 221 Y HN -0.146 nan 8.280 nan 0.000 0.458 222 N N 0.312 118.906 118.700 -0.176 0.000 2.478 222 N HA 0.283 5.025 4.740 0.004 0.000 0.291 222 N C -1.226 174.180 175.510 -0.172 0.000 1.090 222 N CA -0.459 52.446 53.050 -0.242 0.000 0.911 222 N CB 0.965 39.338 38.487 -0.190 0.000 1.546 222 N HN 0.710 nan 8.380 nan 0.000 0.500 223 c N 2.822 121.300 118.600 -0.205 0.000 4.235 223 c HA -0.163 4.409 4.570 0.004 0.000 0.301 223 c C 1.818 175.893 174.090 -0.025 0.000 1.409 223 c CA 0.296 56.604 56.329 -0.035 0.000 2.024 223 c CB -2.708 39.804 42.510 0.003 0.000 1.286 223 c HN 0.804 nan 8.230 nan 0.000 0.746 224 L N -0.004 121.165 121.223 -0.088 0.000 2.013 224 L HA -0.118 4.225 4.340 0.004 0.000 0.212 224 L C 1.828 178.557 176.870 -0.234 0.000 1.073 224 L CA 2.341 57.059 54.840 -0.204 0.000 0.753 224 L CB -0.394 41.432 42.059 -0.389 0.000 0.890 224 L HN 0.574 nan 8.230 nan 0.000 0.432 225 Y N -0.992 119.401 120.300 0.155 0.000 2.524 225 Y HA 0.325 4.877 4.550 0.003 0.000 0.266 225 Y C 1.506 177.435 175.900 0.048 0.000 1.180 225 Y CA -0.205 57.956 58.100 0.102 0.000 1.244 225 Y CB -0.920 37.609 38.460 0.116 0.000 1.125 225 Y HN 0.199 nan 8.280 nan 0.000 0.524 226 S N 0.000 115.786 115.700 0.144 0.000 2.498 226 S HA 0.000 4.472 4.470 0.004 0.000 0.327 226 S CA 0.000 58.233 58.200 0.055 0.000 1.107 226 S CB 0.000 63.221 63.200 0.034 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517