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 2jbw_1_C DATA FIRST_RESID 15 DATA SEQUENCE NWGRLILDGV SYSDXVGARD RPKEITWFDY WXSLANEYEQ EAERKVALGH DATA SEQUENCE DLSAGELLXS AALCAQYAQF LWFDERRQKG QARKVELYQK AAPLLSPPAE DATA SEQUENCE RHELVVDGIP XPVYVRIPEG PGPHPAVIXL GGLESTKEES FQXENLVLDR DATA SEQUENCE GXATATFDGP GQGEXFEYKR IAGDYEKYTS AVVDLLTKLE AIRNDAIGVL DATA SEQUENCE GRSLGGNYAL KSAACEPRLA ACISWGGFSD LDYWDLETPL TKESWKYVSK DATA SEQUENCE VDTLEEARLH VHAALETRDV LSQIACPTYI LHGVHDEVPL SFVDTVLELV DATA SEQUENCE PAEHLNLVVE KDGDHCCHNL GIRPRLEXAD WLYDVLVAGK KVAPTXKGWP DATA SEQUENCE LE 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.633 175.510 0.206 0.000 1.280 15 N CA 0.000 53.150 53.050 0.167 0.000 0.885 15 N CB 0.000 38.513 38.487 0.043 0.000 1.341 16 W N 0.497 121.794 121.300 -0.005 0.000 2.381 16 W HA 0.130 4.791 4.660 0.001 0.000 0.301 16 W C 2.235 178.759 176.519 0.007 0.000 1.205 16 W CA 1.560 58.913 57.345 0.012 0.000 1.285 16 W CB -0.703 28.800 29.460 0.072 0.000 1.133 16 W HN 0.448 nan 8.180 nan 0.000 0.521 17 G N -0.044 108.899 108.800 0.238 0.000 2.446 17 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 17 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 17 G C 1.681 176.618 174.900 0.061 0.000 1.168 17 G CA 1.229 46.420 45.100 0.151 0.000 0.771 17 G HN 0.216 nan 8.290 nan 0.000 0.551 18 R N -0.439 120.057 120.500 -0.007 0.000 2.096 18 R HA -0.078 4.262 4.340 0.001 0.000 0.240 18 R C 2.458 178.616 176.300 -0.236 0.000 1.139 18 R CA 1.290 57.255 56.100 -0.226 0.000 0.952 18 R CB -0.362 29.683 30.300 -0.425 0.000 0.854 18 R HN 0.270 nan 8.270 nan 0.000 0.436 19 L N 1.123 122.206 121.223 -0.233 0.000 2.017 19 L HA -0.174 4.166 4.340 0.001 0.000 0.208 19 L C 2.449 179.191 176.870 -0.214 0.000 1.073 19 L CA 1.591 56.233 54.840 -0.331 0.000 0.745 19 L CB -1.097 40.659 42.059 -0.506 0.000 0.894 19 L HN 0.322 nan 8.230 nan 0.000 0.432 20 I N -0.592 119.909 120.570 -0.115 0.000 2.118 20 I HA -0.382 3.788 4.170 0.001 0.000 0.241 20 I C 2.542 178.650 176.117 -0.014 0.000 1.070 20 I CA 1.323 62.606 61.300 -0.029 0.000 1.327 20 I CB -0.371 37.665 38.000 0.060 0.000 1.034 20 I HN 0.223 nan 8.210 nan 0.000 0.405 21 L N 0.258 121.478 121.223 -0.005 0.000 2.079 21 L HA -0.250 4.090 4.340 0.001 0.000 0.210 21 L C 1.874 178.752 176.870 0.013 0.000 1.081 21 L CA 1.288 56.141 54.840 0.022 0.000 0.752 21 L CB -0.617 41.484 42.059 0.069 0.000 0.896 21 L HN 0.286 nan 8.230 nan 0.000 0.433 22 D N -0.701 119.677 120.400 -0.037 0.000 2.347 22 D HA 0.035 4.675 4.640 0.001 0.000 0.215 22 D C 1.599 177.897 176.300 -0.003 0.000 0.976 22 D CA 1.148 55.132 54.000 -0.028 0.000 0.884 22 D CB 0.601 41.336 40.800 -0.108 0.000 0.915 22 D HN 0.425 nan 8.370 nan 0.000 0.526 23 G N -0.472 108.314 108.800 -0.023 0.000 2.227 23 G HA2 -0.222 3.739 3.960 0.001 0.000 0.168 23 G HA3 -0.222 3.739 3.960 0.001 0.000 0.168 23 G C 0.213 175.083 174.900 -0.050 0.000 1.006 23 G CA -0.103 45.002 45.100 0.008 0.000 0.684 23 G HN 0.204 nan 8.290 nan 0.000 0.489 24 V N 2.681 122.524 119.914 -0.118 0.000 2.479 24 V HA 0.465 4.586 4.120 0.001 0.000 0.281 24 V C 1.374 177.432 176.094 -0.059 0.000 1.031 24 V CA 0.521 62.739 62.300 -0.138 0.000 1.038 24 V CB 1.196 32.825 31.823 -0.323 0.000 0.981 24 V HN 0.925 nan 8.190 nan 0.000 0.478 25 S N 4.963 120.673 115.700 0.016 0.000 2.533 25 S HA 0.043 4.514 4.470 0.001 0.000 0.282 25 S C 0.889 175.531 174.600 0.068 0.000 1.304 25 S CA -0.156 58.086 58.200 0.071 0.000 1.063 25 S CB 0.153 63.419 63.200 0.108 0.000 0.881 25 S HN 0.683 nan 8.310 nan 0.000 0.493 26 Y N 4.544 124.827 120.300 -0.028 0.000 2.193 26 Y HA -0.197 4.353 4.550 0.001 0.000 0.285 26 Y C 2.528 178.431 175.900 0.006 0.000 1.166 26 Y CA 2.436 60.514 58.100 -0.038 0.000 1.181 26 Y CB -0.617 37.870 38.460 0.046 0.000 0.976 26 Y HN 0.916 nan 8.280 nan 0.000 0.520 27 S N -0.826 114.967 115.700 0.155 0.000 2.383 27 S HA -0.108 4.363 4.470 0.001 0.000 0.227 27 S C 0.804 175.405 174.600 0.002 0.000 1.026 27 S CA 0.730 58.986 58.200 0.094 0.000 0.981 27 S CB -0.522 62.755 63.200 0.127 0.000 0.818 27 S HN 0.342 nan 8.310 nan 0.000 0.472 31 G N 0.612 109.353 108.800 -0.098 0.000 2.440 31 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 31 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 31 G C 1.565 176.180 174.900 -0.474 0.000 1.154 31 G CA 1.819 46.843 45.100 -0.125 0.000 0.767 31 G HN 0.786 nan 8.290 nan 0.000 0.552 32 A N 0.332 122.681 122.820 -0.784 0.000 1.929 32 A HA 0.071 4.392 4.320 0.001 0.000 0.216 32 A C 2.311 179.669 177.584 -0.376 0.000 1.176 32 A CA 1.638 52.940 52.037 -1.224 0.000 0.628 32 A CB -0.405 18.036 19.000 -0.932 0.000 0.816 32 A HN 0.347 nan 8.150 nan 0.000 0.444 33 R N -0.499 119.965 120.500 -0.059 0.000 2.120 33 R HA -0.136 4.205 4.340 0.001 0.000 0.234 33 R C 0.096 176.407 176.300 0.018 0.000 1.123 33 R CA 1.694 57.860 56.100 0.110 0.000 0.975 33 R CB -0.061 30.383 30.300 0.239 0.000 0.866 33 R HN 0.377 nan 8.270 nan 0.000 0.446 34 D N 0.049 120.415 120.400 -0.057 0.000 2.431 34 D HA 0.026 4.667 4.640 0.001 0.000 0.213 34 D C -0.278 175.979 176.300 -0.072 0.000 1.130 34 D CA -0.079 53.897 54.000 -0.041 0.000 0.834 34 D CB 0.334 41.123 40.800 -0.017 0.000 0.985 34 D HN 0.178 nan 8.370 nan 0.000 0.504 35 R N 0.777 121.187 120.500 -0.149 0.000 2.774 35 R HA 0.403 4.744 4.340 0.001 0.000 0.269 35 R C -2.458 173.814 176.300 -0.046 0.000 1.068 35 R CA -1.264 54.764 56.100 -0.121 0.000 1.180 35 R CB -1.867 28.301 30.300 -0.221 0.000 1.077 35 R HN -0.226 nan 8.270 nan 0.000 0.513 36 P HA -0.002 nan 4.420 nan 0.000 0.263 36 P C -0.419 176.886 177.300 0.009 0.000 1.175 36 P CA -0.009 63.090 63.100 -0.001 0.000 0.761 36 P CB 0.430 32.132 31.700 0.004 0.000 0.794 37 K N 1.921 122.330 120.400 0.015 0.000 2.211 37 K HA -0.181 4.140 4.320 0.001 0.000 0.204 37 K C 1.499 178.117 176.600 0.030 0.000 1.047 37 K CA 1.543 57.845 56.287 0.025 0.000 0.935 37 K CB -0.304 32.209 32.500 0.021 0.000 0.728 37 K HN 0.453 nan 8.250 nan 0.000 0.452 38 E N 0.534 120.748 120.200 0.023 0.000 2.077 38 E HA -0.042 4.309 4.350 0.001 0.000 0.193 38 E C 0.198 176.819 176.600 0.034 0.000 0.989 38 E CA 0.676 57.090 56.400 0.023 0.000 0.800 38 E CB -0.131 29.578 29.700 0.015 0.000 0.746 38 E HN 0.263 nan 8.360 nan 0.000 0.452 39 I N 2.323 122.917 120.570 0.040 0.000 2.471 39 I HA 0.012 4.182 4.170 0.001 0.000 0.286 39 I C 0.725 176.898 176.117 0.093 0.000 1.079 39 I CA -0.460 60.876 61.300 0.060 0.000 1.398 39 I CB 0.633 38.669 38.000 0.060 0.000 1.403 39 I HN 0.060 nan 8.210 nan 0.000 0.530 40 T N 2.966 117.590 114.554 0.117 0.000 2.766 40 T HA -0.041 4.310 4.350 0.001 0.000 0.295 40 T C 1.028 175.901 174.700 0.288 0.000 1.024 40 T CA -0.461 61.746 62.100 0.178 0.000 1.018 40 T CB 1.105 70.057 68.868 0.141 0.000 1.002 40 T HN 0.762 nan 8.240 nan 0.000 0.532 41 W N 1.049 122.471 121.300 0.203 0.000 2.333 41 W HA -0.192 4.469 4.660 0.001 0.000 0.316 41 W C 1.765 178.564 176.519 0.467 0.000 1.215 41 W CA 1.156 58.715 57.345 0.356 0.000 1.278 41 W CB -0.622 29.107 29.460 0.450 0.000 1.154 41 W HN 0.771 nan 8.180 nan 0.000 0.486 42 F N 2.207 122.410 119.950 0.421 0.000 2.126 42 F HA -0.250 4.278 4.527 0.001 0.000 0.299 42 F C 2.040 177.934 175.800 0.157 0.000 1.096 42 F CA 2.590 60.765 58.000 0.291 0.000 1.255 42 F CB -0.723 38.359 39.000 0.137 0.000 0.997 42 F HN -0.231 nan 8.300 nan 0.000 0.479 43 D N -1.004 119.516 120.400 0.199 0.000 2.103 43 D HA -0.211 4.430 4.640 0.001 0.000 0.199 43 D C 1.975 178.229 176.300 -0.076 0.000 0.978 43 D CA 1.495 55.523 54.000 0.046 0.000 0.829 43 D CB -0.853 40.007 40.800 0.100 0.000 0.981 43 D HN 0.411 nan 8.370 nan 0.000 0.464 44 Y N 0.228 120.421 120.300 -0.178 0.000 2.040 44 Y HA -0.230 4.321 4.550 0.001 0.000 0.275 44 Y C 0.664 176.269 175.900 -0.491 0.000 1.171 44 Y CA 1.448 59.325 58.100 -0.370 0.000 1.123 44 Y CB -0.421 37.743 38.460 -0.494 0.000 0.963 44 Y HN -0.037 nan 8.280 nan 0.000 0.493 48 L N 2.328 123.304 121.223 -0.410 0.000 2.012 48 L HA -0.139 4.202 4.340 0.001 0.000 0.210 48 L C 2.806 179.628 176.870 -0.079 0.000 1.073 48 L CA 1.870 56.487 54.840 -0.371 0.000 0.748 48 L CB -0.573 41.208 42.059 -0.464 0.000 0.891 48 L HN 0.513 nan 8.230 nan 0.000 0.431 49 A N 0.027 122.853 122.820 0.010 0.000 1.908 49 A HA -0.251 4.069 4.320 0.001 0.000 0.218 49 A C 2.005 179.610 177.584 0.035 0.000 1.181 49 A CA 2.144 54.230 52.037 0.081 0.000 0.627 49 A CB -0.594 18.422 19.000 0.026 0.000 0.818 49 A HN 0.452 nan 8.150 nan 0.000 0.445 50 N N -0.430 118.245 118.700 -0.042 0.000 2.084 50 N HA -0.147 4.593 4.740 0.001 0.000 0.190 50 N C 1.729 177.200 175.510 -0.066 0.000 1.030 50 N CA 1.540 54.559 53.050 -0.051 0.000 0.849 50 N CB -0.493 37.949 38.487 -0.076 0.000 1.012 50 N HN 0.729 nan 8.380 nan 0.000 0.423 51 E N -0.540 119.580 120.200 -0.133 0.000 2.070 51 E HA -0.216 4.134 4.350 0.001 0.000 0.197 51 E C 1.516 178.022 176.600 -0.156 0.000 1.004 51 E CA 1.203 57.487 56.400 -0.195 0.000 0.805 51 E CB -0.085 29.411 29.700 -0.341 0.000 0.744 51 E HN 0.370 nan 8.360 nan 0.000 0.451 52 Y N 0.764 121.012 120.300 -0.087 0.000 2.200 52 Y HA -0.158 4.392 4.550 0.001 0.000 0.290 52 Y C 2.380 178.246 175.900 -0.057 0.000 1.137 52 Y CA 1.673 59.732 58.100 -0.068 0.000 1.163 52 Y CB -0.385 38.036 38.460 -0.064 0.000 0.988 52 Y HN 0.177 nan 8.280 nan 0.000 0.518 53 E N 0.062 120.323 120.200 0.103 0.000 2.051 53 E HA -0.282 4.069 4.350 0.001 0.000 0.192 53 E C 1.997 178.606 176.600 0.016 0.000 0.991 53 E CA 1.592 58.016 56.400 0.040 0.000 0.799 53 E CB -0.076 29.636 29.700 0.019 0.000 0.748 53 E HN 0.567 nan 8.360 nan 0.000 0.449 54 Q N 0.049 119.848 119.800 -0.003 0.000 2.061 54 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 54 Q C 2.181 178.175 176.000 -0.011 0.000 0.984 54 Q CA 1.643 57.436 55.803 -0.017 0.000 0.846 54 Q CB -0.123 28.593 28.738 -0.036 0.000 0.902 54 Q HN 0.146 nan 8.270 nan 0.000 0.421 55 E N 0.715 120.909 120.200 -0.009 0.000 2.077 55 E HA -0.152 4.199 4.350 0.001 0.000 0.193 55 E C 1.777 178.392 176.600 0.025 0.000 0.989 55 E CA 1.390 57.792 56.400 0.004 0.000 0.800 55 E CB -0.317 29.384 29.700 0.000 0.000 0.746 55 E HN 0.344 nan 8.360 nan 0.000 0.452 56 A N 0.883 123.725 122.820 0.036 0.000 1.883 56 A HA -0.243 4.077 4.320 0.001 0.000 0.217 56 A C 2.085 179.674 177.584 0.009 0.000 1.186 56 A CA 1.915 53.968 52.037 0.027 0.000 0.624 56 A CB -0.643 18.368 19.000 0.017 0.000 0.822 56 A HN 0.378 nan 8.150 nan 0.000 0.444 57 E N -0.576 119.624 120.200 0.001 0.000 2.110 57 E HA -0.184 4.167 4.350 0.001 0.000 0.193 57 E C 2.321 178.913 176.600 -0.013 0.000 0.988 57 E CA 1.061 57.456 56.400 -0.008 0.000 0.804 57 E CB -0.196 29.498 29.700 -0.010 0.000 0.745 57 E HN 0.557 nan 8.360 nan 0.000 0.458 58 R N 0.822 121.316 120.500 -0.009 0.000 2.081 58 R HA -0.073 4.268 4.340 0.001 0.000 0.235 58 R C 2.275 178.564 176.300 -0.019 0.000 1.131 58 R CA 0.809 56.900 56.100 -0.015 0.000 0.960 58 R CB -0.072 30.221 30.300 -0.010 0.000 0.856 58 R HN -0.028 nan 8.270 nan 0.000 0.436 59 K N 0.571 120.977 120.400 0.010 0.000 2.063 59 K HA -0.106 4.215 4.320 0.001 0.000 0.208 59 K C 2.146 178.734 176.600 -0.020 0.000 1.048 59 K CA 1.038 57.346 56.287 0.034 0.000 0.928 59 K CB -0.499 32.055 32.500 0.090 0.000 0.713 59 K HN 0.060 nan 8.250 nan 0.000 0.442 60 V N 1.615 121.519 119.914 -0.016 0.000 2.287 60 V HA -0.260 3.860 4.120 0.001 0.000 0.248 60 V C 2.462 178.521 176.094 -0.058 0.000 1.053 60 V CA 2.044 64.327 62.300 -0.029 0.000 1.027 60 V CB -0.803 31.008 31.823 -0.020 0.000 0.646 60 V HN 0.317 nan 8.190 nan 0.000 0.447 61 A N -0.757 122.027 122.820 -0.060 0.000 2.019 61 A HA -0.121 4.199 4.320 0.001 0.000 0.219 61 A C 1.900 179.417 177.584 -0.112 0.000 1.164 61 A CA 1.478 53.474 52.037 -0.068 0.000 0.644 61 A CB -0.366 18.603 19.000 -0.052 0.000 0.805 61 A HN 0.429 nan 8.150 nan 0.000 0.449 62 L N -1.207 119.907 121.223 -0.182 0.000 2.592 62 L HA 0.268 4.609 4.340 0.001 0.000 0.227 62 L C 1.562 178.145 176.870 -0.478 0.000 1.127 62 L CA 0.884 55.525 54.840 -0.332 0.000 0.884 62 L CB -0.789 41.019 42.059 -0.419 0.000 1.065 62 L HN 0.641 nan 8.230 nan 0.000 0.457 63 G N -0.234 108.402 108.800 -0.273 0.000 2.182 63 G HA2 -0.309 3.651 3.960 0.001 0.000 0.248 63 G HA3 -0.309 3.651 3.960 0.001 0.000 0.248 63 G C 0.300 175.180 174.900 -0.034 0.000 1.042 63 G CA 0.140 45.152 45.100 -0.147 0.000 0.775 63 G HN 0.597 nan 8.290 nan 0.000 0.501 64 H N 0.033 119.102 119.070 -0.002 0.000 2.351 64 H HA 0.262 4.819 4.556 0.001 0.000 0.232 64 H C 0.611 175.938 175.328 -0.002 0.000 1.452 64 H CA -0.770 55.278 56.048 -0.000 0.000 1.236 64 H CB 0.704 30.467 29.762 0.001 0.000 1.579 64 H HN 0.127 nan 8.280 nan 0.000 0.535 65 D N 0.856 121.319 120.400 0.105 0.000 2.144 65 D HA -0.126 4.515 4.640 0.001 0.000 0.200 65 D C 2.074 178.398 176.300 0.040 0.000 0.978 65 D CA 0.674 54.704 54.000 0.049 0.000 0.833 65 D CB 0.383 41.200 40.800 0.029 0.000 0.961 65 D HN 0.485 nan 8.370 nan 0.000 0.470 66 L N 0.707 121.959 121.223 0.047 0.000 1.994 66 L HA -0.181 4.160 4.340 0.001 0.000 0.208 66 L C 2.484 179.372 176.870 0.030 0.000 1.071 66 L CA 1.100 55.961 54.840 0.034 0.000 0.745 66 L CB -0.444 41.632 42.059 0.029 0.000 0.892 66 L HN -0.028 nan 8.230 nan 0.000 0.431 67 S N -0.015 115.706 115.700 0.036 0.000 2.370 67 S HA -0.216 4.255 4.470 0.001 0.000 0.226 67 S C 2.154 176.771 174.600 0.028 0.000 1.033 67 S CA 1.252 59.471 58.200 0.032 0.000 1.011 67 S CB -0.403 62.816 63.200 0.032 0.000 0.852 67 S HN 0.514 nan 8.310 nan 0.000 0.457 68 A N 1.698 124.538 122.820 0.034 0.000 1.877 68 A HA 0.051 4.372 4.320 0.001 0.000 0.216 68 A C 2.387 179.951 177.584 -0.034 0.000 1.186 68 A CA 1.780 53.823 52.037 0.011 0.000 0.620 68 A CB -1.556 17.451 19.000 0.011 0.000 0.822 68 A HN 0.520 nan 8.150 nan 0.000 0.443 69 G N -0.397 108.376 108.800 -0.045 0.000 2.476 69 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 69 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 69 G C 1.411 176.223 174.900 -0.147 0.000 1.164 69 G CA 1.077 46.116 45.100 -0.101 0.000 0.768 69 G HN 0.523 nan 8.290 nan 0.000 0.560 70 E N 0.372 120.522 120.200 -0.084 0.000 2.077 70 E HA -0.042 4.309 4.350 0.001 0.000 0.193 70 E C 2.728 179.234 176.600 -0.156 0.000 0.989 70 E CA 0.544 56.885 56.400 -0.098 0.000 0.800 70 E CB -0.289 29.407 29.700 -0.006 0.000 0.746 70 E HN 0.463 nan 8.360 nan 0.000 0.452 71 L N 0.603 121.770 121.223 -0.093 0.000 2.056 71 L HA -0.088 4.253 4.340 0.001 0.000 0.207 71 L C 1.660 178.436 176.870 -0.158 0.000 1.078 71 L CA 0.413 55.202 54.840 -0.085 0.000 0.749 71 L CB -0.424 41.689 42.059 0.090 0.000 0.901 71 L HN 0.018 nan 8.230 nan 0.000 0.433 75 A N 2.129 124.738 122.820 -0.351 0.000 1.892 75 A HA 0.129 4.449 4.320 0.001 0.000 0.218 75 A C 2.242 179.799 177.584 -0.045 0.000 1.188 75 A CA 2.415 54.411 52.037 -0.069 0.000 0.631 75 A CB -1.222 17.783 19.000 0.007 0.000 0.822 75 A HN 0.847 nan 8.150 nan 0.000 0.447 76 A N -0.533 122.241 122.820 -0.076 0.000 1.933 76 A HA -0.035 4.286 4.320 0.001 0.000 0.218 76 A C 2.169 179.724 177.584 -0.047 0.000 1.175 76 A CA 1.540 53.556 52.037 -0.035 0.000 0.628 76 A CB -0.553 18.444 19.000 -0.005 0.000 0.814 76 A HN 0.493 nan 8.150 nan 0.000 0.444 77 L N -1.059 120.110 121.223 -0.090 0.000 2.109 77 L HA -0.187 4.153 4.340 0.001 0.000 0.207 77 L C 2.670 179.492 176.870 -0.080 0.000 1.086 77 L CA 0.902 55.676 54.840 -0.110 0.000 0.760 77 L CB -0.744 41.221 42.059 -0.157 0.000 0.910 77 L HN 0.473 nan 8.230 nan 0.000 0.437 78 C N 0.096 119.407 119.300 0.019 0.000 2.413 78 C HA -0.189 4.272 4.460 0.001 0.000 0.276 78 C C 3.171 178.228 174.990 0.112 0.000 1.236 78 C CA 0.824 59.964 59.018 0.204 0.000 1.735 78 C CB -1.020 26.939 27.740 0.364 0.000 2.031 78 C HN 0.626 nan 8.230 nan 0.000 0.474 79 A N -0.423 122.428 122.820 0.052 0.000 1.892 79 A HA -0.275 4.045 4.320 0.001 0.000 0.218 79 A C 2.230 179.844 177.584 0.050 0.000 1.188 79 A CA 2.009 54.061 52.037 0.024 0.000 0.631 79 A CB -0.734 18.280 19.000 0.023 0.000 0.822 79 A HN 0.644 nan 8.150 nan 0.000 0.447 80 Q N -1.760 118.060 119.800 0.033 0.000 2.050 80 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 80 Q C 1.905 177.977 176.000 0.120 0.000 0.980 80 Q CA 1.810 57.641 55.803 0.047 0.000 0.840 80 Q CB -0.388 28.337 28.738 -0.021 0.000 0.898 80 Q HN 0.754 nan 8.270 nan 0.000 0.424 81 Y N 0.496 120.693 120.300 -0.171 0.000 2.395 81 Y HA 0.026 4.577 4.550 0.001 0.000 0.293 81 Y C 2.053 177.989 175.900 0.060 0.000 1.123 81 Y CA 0.548 58.472 58.100 -0.294 0.000 1.227 81 Y CB -0.584 37.347 38.460 -0.882 0.000 1.012 81 Y HN 0.142 nan 8.280 nan 0.000 0.552 82 A N 0.335 123.220 122.820 0.108 0.000 1.948 82 A HA -0.269 4.052 4.320 0.001 0.000 0.220 82 A C 1.824 179.894 177.584 0.811 0.000 1.177 82 A CA 2.299 54.508 52.037 0.288 0.000 0.636 82 A CB -0.618 18.312 19.000 -0.117 0.000 0.815 82 A HN 0.587 nan 8.150 nan 0.000 0.449 83 Q N -0.987 119.191 119.800 0.630 0.000 2.172 83 Q HA 0.310 4.650 4.340 0.001 0.000 0.217 83 Q C 0.901 177.042 176.000 0.236 0.000 0.832 83 Q CA 0.238 56.397 55.803 0.594 0.000 1.010 83 Q CB -0.771 28.224 28.738 0.427 0.000 1.133 83 Q HN 0.646 nan 8.270 nan 0.000 0.489 84 F N -1.157 118.784 119.950 -0.015 0.000 2.293 84 F HA 0.085 4.612 4.527 0.001 0.000 0.300 84 F C 0.837 176.309 175.800 -0.546 0.000 1.086 84 F CA 0.595 58.455 58.000 -0.234 0.000 1.375 84 F CB -0.190 38.753 39.000 -0.096 0.000 1.045 84 F HN 0.128 nan 8.300 nan 0.000 0.516 85 L N -0.923 119.277 121.223 -1.704 0.000 2.416 85 L HA 0.150 4.491 4.340 0.001 0.000 0.216 85 L C 0.184 176.176 176.870 -1.464 0.000 1.098 85 L CA -0.015 53.689 54.840 -1.892 0.000 0.840 85 L CB -0.617 39.757 42.059 -2.808 0.000 0.981 85 L HN 0.216 nan 8.230 nan 0.000 0.462 86 W N -1.790 119.083 121.300 -0.712 0.000 2.627 86 W HA 0.288 4.949 4.660 0.001 0.000 0.339 86 W C 0.012 176.064 176.519 -0.778 0.000 1.058 86 W CA -0.642 56.356 57.345 -0.579 0.000 1.223 86 W CB 1.065 30.332 29.460 -0.322 0.000 1.389 86 W HN -0.163 nan 8.180 nan 0.000 0.541 87 F N 0.044 120.020 119.950 0.044 0.000 2.688 87 F HA -0.013 4.514 4.527 0.001 0.000 0.310 87 F C 1.356 177.176 175.800 0.034 0.000 1.098 87 F CA -0.511 57.467 58.000 -0.037 0.000 1.228 87 F CB -0.136 38.787 39.000 -0.129 0.000 1.042 87 F HN 0.082 nan 8.300 nan 0.000 0.557 88 D N 0.647 121.144 120.400 0.161 0.000 2.325 88 D HA -0.114 4.527 4.640 0.001 0.000 0.262 88 D C 1.692 178.008 176.300 0.027 0.000 1.263 88 D CA 0.207 54.251 54.000 0.074 0.000 1.020 88 D CB 0.101 40.896 40.800 -0.008 0.000 1.117 88 D HN 0.155 nan 8.370 nan 0.000 0.545 89 E N 0.405 120.591 120.200 -0.024 0.000 2.267 89 E HA -0.278 4.073 4.350 0.001 0.000 0.197 89 E C 1.738 178.301 176.600 -0.062 0.000 0.998 89 E CA 0.952 57.339 56.400 -0.022 0.000 0.830 89 E CB -0.323 29.355 29.700 -0.036 0.000 0.751 89 E HN 0.493 nan 8.360 nan 0.000 0.491 90 R N 0.453 120.832 120.500 -0.201 0.000 2.091 90 R HA -0.139 4.202 4.340 0.001 0.000 0.238 90 R C 2.773 179.115 176.300 0.069 0.000 1.136 90 R CA 2.063 57.952 56.100 -0.353 0.000 0.959 90 R CB -0.459 29.459 30.300 -0.636 0.000 0.856 90 R HN 0.261 nan 8.270 nan 0.000 0.437 91 R N 1.208 121.745 120.500 0.061 0.000 2.075 91 R HA -0.204 4.137 4.340 0.001 0.000 0.230 91 R C 1.975 178.350 176.300 0.125 0.000 1.140 91 R CA 1.931 58.079 56.100 0.080 0.000 0.928 91 R CB -0.223 30.069 30.300 -0.015 0.000 0.834 91 R HN 0.073 nan 8.270 nan 0.000 0.429 92 Q N 0.422 120.296 119.800 0.125 0.000 2.226 92 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 92 Q C 1.911 177.996 176.000 0.142 0.000 0.975 92 Q CA 1.516 57.402 55.803 0.137 0.000 0.866 92 Q CB 0.076 28.896 28.738 0.137 0.000 0.915 92 Q HN 0.308 nan 8.270 nan 0.000 0.440 93 K N -0.479 120.021 120.400 0.167 0.000 1.984 93 K HA -0.013 4.308 4.320 0.001 0.000 0.209 93 K C 2.155 178.893 176.600 0.229 0.000 1.046 93 K CA 1.398 57.815 56.287 0.217 0.000 0.934 93 K CB -0.845 31.850 32.500 0.325 0.000 0.717 93 K HN 0.345 nan 8.250 nan 0.000 0.438 94 G N 2.060 111.041 108.800 0.302 0.000 2.440 94 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 94 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 94 G C 1.543 176.525 174.900 0.137 0.000 1.154 94 G CA 0.555 45.787 45.100 0.220 0.000 0.767 94 G HN 0.255 nan 8.290 nan 0.000 0.552 95 Q N 0.591 120.470 119.800 0.131 0.000 2.002 95 Q HA -0.108 4.232 4.340 0.001 0.000 0.204 95 Q C 3.072 179.132 176.000 0.100 0.000 0.988 95 Q CA 1.605 57.467 55.803 0.099 0.000 0.843 95 Q CB -0.955 27.841 28.738 0.097 0.000 0.908 95 Q HN 0.427 nan 8.270 nan 0.000 0.420 96 A N 1.132 124.019 122.820 0.111 0.000 1.986 96 A HA -0.257 4.064 4.320 0.001 0.000 0.220 96 A C 2.190 179.831 177.584 0.095 0.000 1.171 96 A CA 2.023 54.123 52.037 0.105 0.000 0.640 96 A CB -0.448 18.614 19.000 0.103 0.000 0.811 96 A HN 0.231 nan 8.150 nan 0.000 0.451 97 R N 0.061 120.615 120.500 0.091 0.000 2.075 97 R HA -0.040 4.301 4.340 0.001 0.000 0.226 97 R C 2.181 178.520 176.300 0.064 0.000 1.114 97 R CA 1.821 57.964 56.100 0.071 0.000 0.972 97 R CB -0.372 29.965 30.300 0.061 0.000 0.869 97 R HN 0.547 nan 8.270 nan 0.000 0.437 98 K N -0.060 120.378 120.400 0.063 0.000 2.032 98 K HA -0.130 4.190 4.320 0.001 0.000 0.209 98 K C 1.697 178.345 176.600 0.080 0.000 1.048 98 K CA 1.880 58.199 56.287 0.053 0.000 0.927 98 K CB -0.105 32.415 32.500 0.033 0.000 0.712 98 K HN 0.107 nan 8.250 nan 0.000 0.441 99 V N 2.234 122.204 119.914 0.093 0.000 2.295 99 V HA -0.272 3.848 4.120 0.001 0.000 0.246 99 V C 2.475 178.659 176.094 0.150 0.000 1.049 99 V CA 2.382 64.760 62.300 0.131 0.000 1.024 99 V CB -0.712 31.191 31.823 0.134 0.000 0.648 99 V HN 0.600 nan 8.190 nan 0.000 0.447 100 E N 0.309 120.575 120.200 0.111 0.000 2.107 100 E HA -0.171 4.180 4.350 0.001 0.000 0.191 100 E C 2.193 178.833 176.600 0.067 0.000 0.982 100 E CA 1.238 57.694 56.400 0.093 0.000 0.809 100 E CB -0.384 29.360 29.700 0.073 0.000 0.756 100 E HN 0.538 nan 8.360 nan 0.000 0.459 101 L N -0.074 121.183 121.223 0.057 0.000 2.083 101 L HA -0.165 4.176 4.340 0.001 0.000 0.209 101 L C 2.617 179.481 176.870 -0.011 0.000 1.083 101 L CA 1.463 56.314 54.840 0.018 0.000 0.752 101 L CB -0.511 41.557 42.059 0.014 0.000 0.899 101 L HN 0.226 nan 8.230 nan 0.000 0.433 102 Y N 0.690 120.941 120.300 -0.083 0.000 2.242 102 Y HA -0.254 4.297 4.550 0.001 0.000 0.291 102 Y C 2.678 178.486 175.900 -0.153 0.000 1.137 102 Y CA 1.472 59.481 58.100 -0.151 0.000 1.181 102 Y CB -0.121 38.240 38.460 -0.165 0.000 0.989 102 Y HN 0.176 nan 8.280 nan 0.000 0.527 103 Q N -0.011 119.799 119.800 0.016 0.000 2.181 103 Q HA -0.209 4.131 4.340 0.001 0.000 0.205 103 Q C 2.080 178.039 176.000 -0.069 0.000 0.980 103 Q CA 1.761 57.584 55.803 0.033 0.000 0.862 103 Q CB -0.066 28.758 28.738 0.143 0.000 0.905 103 Q HN 0.480 nan 8.270 nan 0.000 0.429 104 K N 0.053 120.400 120.400 -0.088 0.000 2.031 104 K HA -0.027 4.293 4.320 0.001 0.000 0.205 104 K C 2.173 178.670 176.600 -0.170 0.000 1.049 104 K CA 0.948 57.178 56.287 -0.096 0.000 0.939 104 K CB -0.145 32.320 32.500 -0.057 0.000 0.717 104 K HN 0.106 nan 8.250 nan 0.000 0.438 105 A N 2.090 124.748 122.820 -0.270 0.000 1.883 105 A HA -0.180 4.141 4.320 0.001 0.000 0.217 105 A C 2.459 179.806 177.584 -0.394 0.000 1.186 105 A CA 2.045 53.874 52.037 -0.347 0.000 0.624 105 A CB -0.837 17.892 19.000 -0.452 0.000 0.822 105 A HN 0.329 nan 8.150 nan 0.000 0.444 106 A N 0.480 122.949 122.820 -0.585 0.000 1.881 106 A HA -0.186 4.134 4.320 0.001 0.000 0.219 106 A C 0.415 177.888 177.584 -0.185 0.000 1.215 106 A CA 2.220 53.953 52.037 -0.505 0.000 0.648 106 A CB -1.959 16.707 19.000 -0.557 0.000 0.832 106 A HN 0.522 nan 8.150 nan 0.000 0.455 107 P HA -0.079 nan 4.420 nan 0.000 0.228 107 P C 0.999 178.275 177.300 -0.041 0.000 1.151 107 P CA 0.932 64.010 63.100 -0.038 0.000 0.770 107 P CB -0.121 31.566 31.700 -0.021 0.000 0.786 108 L N -2.107 119.072 121.223 -0.074 0.000 2.554 108 L HA 0.110 4.451 4.340 0.001 0.000 0.225 108 L C 0.927 177.777 176.870 -0.034 0.000 1.104 108 L CA -0.448 54.363 54.840 -0.049 0.000 0.866 108 L CB -0.358 41.664 42.059 -0.061 0.000 1.047 108 L HN -0.096 nan 8.230 nan 0.000 0.468 109 L N 0.047 121.241 121.223 -0.047 0.000 2.483 109 L HA 0.015 4.356 4.340 0.001 0.000 0.275 109 L C 0.722 177.630 176.870 0.064 0.000 1.220 109 L CA 0.784 55.644 54.840 0.033 0.000 0.833 109 L CB 0.686 42.777 42.059 0.052 0.000 1.102 109 L HN -0.114 nan 8.230 nan 0.000 0.490 110 S N 3.925 119.685 115.700 0.100 0.000 2.601 110 S HA 0.573 5.043 4.470 0.001 0.000 0.312 110 S C -2.238 172.392 174.600 0.049 0.000 1.107 110 S CA -1.201 57.036 58.200 0.062 0.000 1.129 110 S CB 0.447 63.677 63.200 0.050 0.000 0.982 110 S HN 0.475 nan 8.310 nan 0.000 0.469 111 P HA 0.461 nan 4.420 nan 0.000 0.276 111 P C -2.960 174.376 177.300 0.060 0.000 1.261 111 P CA -1.774 61.347 63.100 0.036 0.000 0.800 111 P CB -0.007 31.700 31.700 0.012 0.000 1.066 112 P HA 0.140 nan 4.420 nan 0.000 0.274 112 P C -0.731 176.626 177.300 0.094 0.000 1.231 112 P CA -0.169 62.962 63.100 0.053 0.000 0.790 112 P CB 0.328 32.050 31.700 0.037 0.000 0.951 113 A N 2.544 125.424 122.820 0.100 0.000 2.269 113 A HA 0.296 4.616 4.320 0.001 0.000 0.302 113 A C 0.069 177.836 177.584 0.304 0.000 1.266 113 A CA -0.411 51.760 52.037 0.223 0.000 0.894 113 A CB -0.396 18.710 19.000 0.176 0.000 1.147 113 A HN 0.485 nan 8.150 nan 0.000 0.537 114 E N 1.582 121.954 120.200 0.287 0.000 2.227 114 E HA 0.329 4.679 4.350 0.001 0.000 0.282 114 E C 0.111 176.758 176.600 0.078 0.000 1.015 114 E CA -0.518 55.976 56.400 0.158 0.000 0.823 114 E CB 1.348 31.093 29.700 0.077 0.000 1.081 114 E HN 0.653 nan 8.360 nan 0.000 0.396 115 R N 2.735 123.167 120.500 -0.114 0.000 2.340 115 R HA 0.193 4.534 4.340 0.001 0.000 0.300 115 R C -1.033 174.991 176.300 -0.461 0.000 1.069 115 R CA -0.268 55.596 56.100 -0.393 0.000 0.984 115 R CB 0.382 30.487 30.300 -0.325 0.000 1.003 115 R HN 0.595 nan 8.270 nan 0.000 0.459 116 H N 1.715 120.675 119.070 -0.184 0.000 2.589 116 H HA 0.244 4.801 4.556 0.001 0.000 0.351 116 H C -0.871 174.394 175.328 -0.105 0.000 1.074 116 H CA -0.722 55.267 56.048 -0.099 0.000 1.203 116 H CB 1.808 31.535 29.762 -0.059 0.000 1.558 116 H HN 0.442 nan 8.280 nan 0.000 0.522 117 E N 3.469 123.680 120.200 0.018 0.000 2.035 117 E HA 0.167 4.518 4.350 0.001 0.000 0.271 117 E C -0.685 175.913 176.600 -0.003 0.000 0.953 117 E CA -0.621 55.774 56.400 -0.008 0.000 0.777 117 E CB 1.557 31.244 29.700 -0.021 0.000 1.104 117 E HN 0.284 nan 8.360 nan 0.000 0.408 118 L N 2.156 123.370 121.223 -0.016 0.000 2.344 118 L HA 0.399 4.739 4.340 0.001 0.000 0.272 118 L C -0.163 176.676 176.870 -0.052 0.000 1.035 118 L CA -0.924 53.890 54.840 -0.043 0.000 0.807 118 L CB 1.724 43.737 42.059 -0.076 0.000 1.237 118 L HN 0.161 nan 8.230 nan 0.000 0.442 119 V N 2.556 122.428 119.914 -0.069 0.000 2.444 119 V HA 0.502 4.622 4.120 0.001 0.000 0.294 119 V C -0.678 175.355 176.094 -0.101 0.000 1.022 119 V CA -0.718 61.534 62.300 -0.080 0.000 0.850 119 V CB 1.977 33.756 31.823 -0.074 0.000 0.992 119 V HN 0.387 nan 8.190 nan 0.000 0.426 120 V N 3.950 123.802 119.914 -0.103 0.000 2.350 120 V HA 0.409 4.529 4.120 0.001 0.000 0.285 120 V C -0.032 175.985 176.094 -0.128 0.000 1.014 120 V CA -0.620 61.585 62.300 -0.159 0.000 0.831 120 V CB 1.221 32.893 31.823 -0.253 0.000 1.000 120 V HN 0.992 nan 8.190 nan 0.000 0.433 121 D N 4.849 125.170 120.400 -0.131 0.000 2.740 121 D HA -0.208 4.433 4.640 0.001 0.000 0.231 121 D C 1.382 177.643 176.300 -0.065 0.000 1.194 121 D CA 1.610 55.557 54.000 -0.089 0.000 0.673 121 D CB -0.807 39.944 40.800 -0.082 0.000 0.995 121 D HN 1.335 nan 8.370 nan 0.000 0.411 122 G N -1.010 107.745 108.800 -0.075 0.000 2.245 122 G HA2 -0.356 3.605 3.960 0.001 0.000 0.264 122 G HA3 -0.356 3.605 3.960 0.001 0.000 0.264 122 G C 0.366 175.190 174.900 -0.126 0.000 0.985 122 G CA 0.469 45.521 45.100 -0.081 0.000 0.625 122 G HN 0.501 nan 8.290 nan 0.000 0.536 123 I N 3.520 124.015 120.570 -0.126 0.000 2.359 123 I HA 0.444 4.615 4.170 0.001 0.000 0.294 123 I C -1.168 174.838 176.117 -0.186 0.000 0.987 123 I CA -2.567 58.602 61.300 -0.218 0.000 1.225 123 I CB 1.495 39.430 38.000 -0.109 0.000 1.366 123 I HN -0.086 nan 8.210 nan 0.000 0.466 127 V N 1.937 121.851 119.914 -0.001 0.000 2.487 127 V HA 0.390 4.510 4.120 0.001 0.000 0.298 127 V C -0.968 175.140 176.094 0.022 0.000 1.028 127 V CA -0.537 61.825 62.300 0.104 0.000 0.860 127 V CB 1.686 33.565 31.823 0.093 0.000 0.991 127 V HN 0.495 nan 8.190 nan 0.000 0.427 128 Y N 3.329 123.792 120.300 0.272 0.000 2.341 128 Y HA 0.612 5.163 4.550 0.001 0.000 0.340 128 Y C 0.128 176.183 175.900 0.257 0.000 0.997 128 Y CA -0.470 57.796 58.100 0.277 0.000 1.149 128 Y CB 1.866 40.516 38.460 0.317 0.000 1.171 128 Y HN 0.384 nan 8.280 nan 0.000 0.494 129 V N 5.589 125.748 119.914 0.409 0.000 2.540 129 V HA 0.585 4.706 4.120 0.001 0.000 0.302 129 V C -0.473 175.775 176.094 0.255 0.000 1.035 129 V CA -1.153 61.319 62.300 0.288 0.000 0.873 129 V CB 1.931 33.888 31.823 0.223 0.000 0.992 129 V HN 0.653 nan 8.190 nan 0.000 0.428 130 R N 4.698 125.311 120.500 0.188 0.000 2.534 130 R HA 0.759 5.100 4.340 0.001 0.000 0.301 130 R C -1.405 174.936 176.300 0.067 0.000 0.961 130 R CA -0.638 55.543 56.100 0.135 0.000 0.871 130 R CB 2.446 32.829 30.300 0.138 0.000 1.170 130 R HN 0.587 nan 8.270 nan 0.000 0.446 131 I N 3.424 124.005 120.570 0.018 0.000 2.465 131 I HA 0.372 4.543 4.170 0.001 0.000 0.291 131 I C -2.238 173.763 176.117 -0.192 0.000 1.014 131 I CA -2.656 58.591 61.300 -0.088 0.000 1.093 131 I CB 2.256 40.227 38.000 -0.049 0.000 1.267 131 I HN 0.260 nan 8.210 nan 0.000 0.431 132 P HA 0.115 nan 4.420 nan 0.000 0.271 132 P C -0.863 176.267 177.300 -0.283 0.000 1.233 132 P CA -0.308 62.617 63.100 -0.291 0.000 0.789 132 P CB 0.466 32.001 31.700 -0.275 0.000 0.951 133 E N 0.089 120.233 120.200 -0.093 0.000 2.374 133 E HA 0.541 4.892 4.350 0.001 0.000 0.260 133 E C 0.538 177.188 176.600 0.083 0.000 1.101 133 E CA 0.220 56.616 56.400 -0.007 0.000 0.907 133 E CB -0.067 29.640 29.700 0.011 0.000 1.014 133 E HN 0.760 nan 8.360 nan 0.000 0.427 134 G N 1.138 110.009 108.800 0.119 0.000 2.663 134 G HA2 -0.101 3.859 3.960 0.001 0.000 0.686 134 G HA3 -0.101 3.859 3.960 0.001 0.000 0.686 134 G C -2.589 172.435 174.900 0.208 0.000 1.288 134 G CA -1.053 44.136 45.100 0.148 0.000 0.836 134 G HN 0.489 nan 8.290 nan 0.000 0.584 135 P HA 0.375 nan 4.420 nan 0.000 0.262 135 P C 0.927 178.141 177.300 -0.144 0.000 1.182 135 P CA 1.047 64.156 63.100 0.015 0.000 0.761 135 P CB 0.622 32.311 31.700 -0.019 0.000 0.795 136 G N 4.022 112.730 108.800 -0.153 0.000 2.574 136 G HA2 0.539 4.500 3.960 0.001 0.000 0.248 136 G HA3 0.539 4.500 3.960 0.001 0.000 0.248 136 G C -2.220 172.546 174.900 -0.224 0.000 1.422 136 G CA -0.885 43.961 45.100 -0.424 0.000 1.051 136 G HN 0.405 nan 8.290 nan 0.000 0.560 137 P HA 0.295 nan 4.420 nan 0.000 0.276 137 P C -1.053 176.077 177.300 -0.284 0.000 1.261 137 P CA -0.170 62.842 63.100 -0.146 0.000 0.800 137 P CB 0.893 32.564 31.700 -0.047 0.000 1.066 138 H N -0.938 118.135 119.070 0.006 0.000 2.622 138 H HA 0.371 4.928 4.556 0.001 0.000 0.363 138 H C -2.150 173.179 175.328 0.001 0.000 1.151 138 H CA -1.701 54.350 56.048 0.006 0.000 1.184 138 H CB 1.581 31.355 29.762 0.020 0.000 1.643 138 H HN 0.258 nan 8.280 nan 0.000 0.531 139 P HA 0.186 nan 4.420 nan 0.000 0.271 139 P C -0.952 176.395 177.300 0.079 0.000 1.233 139 P CA -0.173 62.959 63.100 0.052 0.000 0.789 139 P CB 0.693 32.399 31.700 0.010 0.000 0.951 140 A N 0.596 123.451 122.820 0.058 0.000 2.498 140 A HA 0.646 4.967 4.320 0.001 0.000 0.298 140 A C -1.434 176.193 177.584 0.071 0.000 1.075 140 A CA -0.569 51.510 52.037 0.069 0.000 0.714 140 A CB 1.290 20.330 19.000 0.068 0.000 1.299 140 A HN 0.256 nan 8.150 nan 0.000 0.407 141 V N 3.101 123.067 119.914 0.087 0.000 2.407 141 V HA 0.366 4.487 4.120 0.001 0.000 0.291 141 V C 0.080 176.253 176.094 0.131 0.000 1.018 141 V CA -0.192 62.170 62.300 0.103 0.000 0.842 141 V CB 0.965 32.846 31.823 0.097 0.000 0.996 141 V HN 0.807 nan 8.190 nan 0.000 0.426 145 G N 0.540 109.298 108.800 -0.069 0.000 2.580 145 G HA2 0.634 4.594 3.960 0.001 0.000 0.278 145 G HA3 0.634 4.594 3.960 0.001 0.000 0.278 145 G C 0.275 175.165 174.900 -0.018 0.000 1.212 145 G CA 0.398 45.471 45.100 -0.046 0.000 0.939 145 G HN 0.777 nan 8.290 nan 0.000 0.513 146 G N -1.435 107.340 108.800 -0.041 0.000 3.134 146 G HA2 0.369 4.330 3.960 0.001 0.000 0.158 146 G HA3 0.369 4.330 3.960 0.001 0.000 0.158 146 G C 0.933 175.820 174.900 -0.022 0.000 1.334 146 G CA 0.025 45.095 45.100 -0.049 0.000 1.001 146 G HN 0.556 nan 8.290 nan 0.000 0.600 147 L N -0.232 120.934 121.223 -0.096 0.000 2.056 147 L HA 0.186 4.527 4.340 0.001 0.000 0.207 147 L C 2.282 179.082 176.870 -0.117 0.000 1.078 147 L CA 2.321 57.060 54.840 -0.169 0.000 0.749 147 L CB -0.475 41.331 42.059 -0.421 0.000 0.901 147 L HN 0.638 nan 8.230 nan 0.000 0.433 148 E N -2.248 117.881 120.200 -0.117 0.000 2.453 148 E HA 0.166 4.516 4.350 0.001 0.000 0.211 148 E C 0.567 177.125 176.600 -0.070 0.000 0.897 148 E CA -0.041 56.300 56.400 -0.099 0.000 1.063 148 E CB 0.426 30.052 29.700 -0.124 0.000 1.080 148 E HN 0.164 nan 8.360 nan 0.000 0.512 149 S N 1.353 117.010 115.700 -0.071 0.000 2.533 149 S HA 0.184 4.655 4.470 0.001 0.000 0.282 149 S C 0.058 174.628 174.600 -0.049 0.000 1.304 149 S CA -0.031 58.127 58.200 -0.069 0.000 1.063 149 S CB 0.294 63.444 63.200 -0.084 0.000 0.881 149 S HN 0.301 nan 8.310 nan 0.000 0.493 150 T N 0.907 115.426 114.554 -0.058 0.000 2.888 150 T HA 0.445 4.795 4.350 0.001 0.000 0.288 150 T C 1.072 175.718 174.700 -0.090 0.000 1.063 150 T CA -0.986 61.084 62.100 -0.050 0.000 1.010 150 T CB 1.108 69.959 68.868 -0.028 0.000 1.214 150 T HN 0.588 nan 8.240 nan 0.000 0.533 151 K N 0.070 120.418 120.400 -0.086 0.000 2.286 151 K HA -0.163 4.157 4.320 0.001 0.000 0.203 151 K C 1.080 177.488 176.600 -0.321 0.000 1.045 151 K CA 1.697 57.916 56.287 -0.113 0.000 0.935 151 K CB -0.303 32.204 32.500 0.012 0.000 0.737 151 K HN 0.563 nan 8.250 nan 0.000 0.460 152 E N 1.115 121.063 120.200 -0.421 0.000 2.481 152 E HA -0.023 4.327 4.350 0.001 0.000 0.195 152 E C 0.783 177.178 176.600 -0.341 0.000 1.047 152 E CA 0.616 56.578 56.400 -0.730 0.000 0.867 152 E CB 0.359 29.777 29.700 -0.469 0.000 0.858 152 E HN 0.481 nan 8.360 nan 0.000 0.513 153 E N -0.524 119.569 120.200 -0.178 0.000 2.481 153 E HA 0.042 4.393 4.350 0.001 0.000 0.198 153 E C 0.603 177.207 176.600 0.007 0.000 1.027 153 E CA 0.261 56.614 56.400 -0.078 0.000 0.900 153 E CB 0.543 30.192 29.700 -0.085 0.000 0.993 153 E HN 0.125 nan 8.360 nan 0.000 0.482 154 S N -0.189 115.534 115.700 0.039 0.000 2.582 154 S HA 0.051 4.522 4.470 0.001 0.000 0.234 154 S C 1.264 175.968 174.600 0.174 0.000 0.961 154 S CA -0.567 57.698 58.200 0.109 0.000 0.953 154 S CB -0.301 62.958 63.200 0.097 0.000 0.800 154 S HN 0.190 nan 8.310 nan 0.000 0.471 155 F N 3.011 122.978 119.950 0.028 0.000 2.085 155 F HA -0.156 4.371 4.527 0.001 0.000 0.299 155 F C 1.499 177.323 175.800 0.041 0.000 1.096 155 F CA 1.814 59.843 58.000 0.049 0.000 1.227 155 F CB -0.386 38.640 39.000 0.044 0.000 0.983 155 F HN 0.316 nan 8.300 nan 0.000 0.482 159 N N 1.753 120.332 118.700 -0.201 0.000 2.149 159 N HA -0.106 4.635 4.740 0.001 0.000 0.188 159 N C 1.930 177.359 175.510 -0.136 0.000 1.019 159 N CA 1.174 54.090 53.050 -0.224 0.000 0.857 159 N CB -0.072 38.178 38.487 -0.396 0.000 0.997 159 N HN 0.177 nan 8.380 nan 0.000 0.426 160 L N 0.607 121.759 121.223 -0.118 0.000 2.046 160 L HA -0.118 4.222 4.340 0.001 0.000 0.208 160 L C 2.404 179.238 176.870 -0.060 0.000 1.077 160 L CA 1.065 55.851 54.840 -0.090 0.000 0.747 160 L CB -0.604 41.398 42.059 -0.096 0.000 0.896 160 L HN 0.111 nan 8.230 nan 0.000 0.432 161 V N -2.550 117.340 119.914 -0.040 0.000 2.591 161 V HA -0.138 3.982 4.120 0.001 0.000 0.249 161 V C 2.212 178.311 176.094 0.010 0.000 1.053 161 V CA 1.005 63.304 62.300 -0.001 0.000 1.068 161 V CB -0.409 31.425 31.823 0.019 0.000 0.689 161 V HN 0.300 nan 8.190 nan 0.000 0.462 162 L N 0.411 121.627 121.223 -0.012 0.000 2.083 162 L HA -0.103 4.238 4.340 0.001 0.000 0.209 162 L C 2.539 179.398 176.870 -0.017 0.000 1.083 162 L CA 1.977 56.808 54.840 -0.015 0.000 0.752 162 L CB -0.835 41.207 42.059 -0.029 0.000 0.899 162 L HN 0.280 nan 8.230 nan 0.000 0.433 163 D N 0.203 120.583 120.400 -0.034 0.000 2.221 163 D HA -0.146 4.495 4.640 0.001 0.000 0.204 163 D C 1.869 178.160 176.300 -0.015 0.000 0.982 163 D CA 1.118 55.097 54.000 -0.034 0.000 0.857 163 D CB -0.046 40.720 40.800 -0.056 0.000 0.934 163 D HN 0.230 nan 8.370 nan 0.000 0.475 164 R N -0.124 120.378 120.500 0.004 0.000 2.391 164 R HA 0.376 4.717 4.340 0.001 0.000 0.249 164 R C 0.843 177.247 176.300 0.173 0.000 0.957 164 R CA 0.218 56.347 56.100 0.049 0.000 1.093 164 R CB 0.482 30.797 30.300 0.026 0.000 1.156 164 R HN 0.094 nan 8.270 nan 0.000 0.526 168 T N -1.146 113.461 114.554 0.088 0.000 2.907 168 T HA 0.951 5.302 4.350 0.001 0.000 0.292 168 T C -0.341 174.451 174.700 0.153 0.000 1.043 168 T CA -0.112 62.059 62.100 0.118 0.000 1.003 168 T CB 1.821 70.762 68.868 0.121 0.000 1.084 168 T HN 2.364 nan 8.240 nan 0.000 0.483 169 A N 1.822 124.749 122.820 0.178 0.000 2.398 169 A HA 0.866 5.187 4.320 0.001 0.000 0.301 169 A C 0.017 177.768 177.584 0.278 0.000 1.041 169 A CA -0.798 51.375 52.037 0.226 0.000 0.711 169 A CB 1.397 20.513 19.000 0.192 0.000 1.240 169 A HN 1.418 nan 8.150 nan 0.000 0.420 170 T N -0.753 113.995 114.554 0.323 0.000 2.906 170 T HA 0.915 5.266 4.350 0.001 0.000 0.295 170 T C -0.587 174.357 174.700 0.407 0.000 1.075 170 T CA -0.578 61.688 62.100 0.277 0.000 1.005 170 T CB 1.376 70.352 68.868 0.179 0.000 1.136 170 T HN 1.795 nan 8.240 nan 0.000 0.498 171 F N -1.602 118.445 119.950 0.161 0.000 2.799 171 F HA 0.676 5.204 4.527 0.001 0.000 0.316 171 F C -2.218 173.666 175.800 0.140 0.000 1.155 171 F CA -1.198 56.889 58.000 0.146 0.000 0.916 171 F CB 0.652 39.720 39.000 0.113 0.000 1.294 171 F HN 0.431 nan 8.300 nan 0.000 0.447 172 D N 1.273 121.815 120.400 0.236 0.000 2.256 172 D HA 0.556 5.197 4.640 0.001 0.000 0.240 172 D C 0.141 176.600 176.300 0.264 0.000 1.062 172 D CA 0.015 54.098 54.000 0.139 0.000 0.832 172 D CB 1.881 42.785 40.800 0.172 0.000 1.135 172 D HN 0.992 nan 8.370 nan 0.000 0.484 173 G N 1.476 110.366 108.800 0.150 0.000 2.795 173 G HA2 0.520 4.481 3.960 0.001 0.000 0.267 173 G HA3 0.520 4.481 3.960 0.001 0.000 0.267 173 G C -2.653 172.202 174.900 -0.076 0.000 1.362 173 G CA -1.519 43.550 45.100 -0.051 0.000 1.048 173 G HN 0.188 nan 8.290 nan 0.000 0.547 174 P HA 0.184 nan 4.420 nan 0.000 0.262 174 P C 0.814 178.219 177.300 0.174 0.000 1.182 174 P CA 1.745 64.795 63.100 -0.083 0.000 0.761 174 P CB 0.811 32.407 31.700 -0.174 0.000 0.795 175 G N 1.927 110.894 108.800 0.279 0.000 2.176 175 G HA2 -0.237 3.723 3.960 0.001 0.000 0.253 175 G HA3 -0.237 3.723 3.960 0.001 0.000 0.253 175 G C -0.106 175.041 174.900 0.412 0.000 0.979 175 G CA -0.247 45.126 45.100 0.455 0.000 0.641 175 G HN 0.585 nan 8.290 nan 0.000 0.530 176 Q N -0.640 119.349 119.800 0.315 0.000 2.365 176 Q HA 0.553 4.893 4.340 0.001 0.000 0.269 176 Q C 1.233 177.363 176.000 0.216 0.000 1.061 176 Q CA -0.459 55.478 55.803 0.223 0.000 0.816 176 Q CB 1.914 30.759 28.738 0.178 0.000 1.325 176 Q HN 1.105 nan 8.270 nan 0.000 0.446 177 G N 2.421 111.313 108.800 0.154 0.000 2.686 177 G HA2 -0.375 3.586 3.960 0.001 0.000 0.359 177 G HA3 -0.375 3.586 3.960 0.001 0.000 0.359 177 G C 0.185 175.209 174.900 0.207 0.000 1.222 177 G CA 0.670 45.858 45.100 0.146 0.000 0.956 177 G HN 0.699 nan 8.290 nan 0.000 0.565 181 E N 0.482 120.534 120.200 -0.247 0.000 2.136 181 E HA -0.301 4.050 4.350 0.001 0.000 0.202 181 E C 1.447 177.751 176.600 -0.494 0.000 1.019 181 E CA 2.712 58.828 56.400 -0.474 0.000 0.819 181 E CB -0.570 28.851 29.700 -0.465 0.000 0.739 181 E HN 0.665 nan 8.360 nan 0.000 0.458 182 Y N -0.149 120.094 120.300 -0.095 0.000 2.490 182 Y HA 0.307 4.858 4.550 0.001 0.000 0.285 182 Y C 0.581 176.432 175.900 -0.082 0.000 1.117 182 Y CA 0.443 58.505 58.100 -0.064 0.000 1.262 182 Y CB 0.494 38.955 38.460 0.001 0.000 1.043 182 Y HN -0.117 nan 8.280 nan 0.000 0.553 183 K N 0.511 120.916 120.400 0.007 0.000 2.589 183 K HA 0.240 4.561 4.320 0.001 0.000 0.253 183 K C -0.605 175.986 176.600 -0.015 0.000 0.974 183 K CA -0.662 55.643 56.287 0.029 0.000 0.835 183 K CB 1.170 33.736 32.500 0.110 0.000 1.272 183 K HN 0.062 nan 8.250 nan 0.000 0.444 184 R N 3.628 124.122 120.500 -0.009 0.000 2.738 184 R HA 0.297 4.637 4.340 0.001 0.000 0.275 184 R C 0.126 176.570 176.300 0.240 0.000 1.121 184 R CA -0.612 55.545 56.100 0.095 0.000 1.207 184 R CB 0.321 30.654 30.300 0.055 0.000 1.141 184 R HN 0.681 nan 8.270 nan 0.000 0.571 185 I N 0.851 121.641 120.570 0.366 0.000 2.906 185 I HA -0.113 4.058 4.170 0.001 0.000 0.302 185 I C -0.031 176.291 176.117 0.342 0.000 1.220 185 I CA 0.775 62.309 61.300 0.390 0.000 1.441 185 I CB 0.372 38.638 38.000 0.444 0.000 1.336 185 I HN 0.812 nan 8.210 nan 0.000 0.565 186 A N 5.103 128.077 122.820 0.257 0.000 2.322 186 A HA 0.664 4.985 4.320 0.001 0.000 0.327 186 A C 0.736 178.442 177.584 0.203 0.000 1.134 186 A CA -0.086 52.082 52.037 0.218 0.000 0.831 186 A CB 1.262 20.371 19.000 0.181 0.000 1.288 186 A HN 0.865 nan 8.150 nan 0.000 0.472 187 G N -0.456 108.447 108.800 0.172 0.000 3.189 187 G HA2 0.283 4.243 3.960 0.001 0.000 0.225 187 G HA3 0.283 4.243 3.960 0.001 0.000 0.225 187 G C -0.134 174.876 174.900 0.183 0.000 1.159 187 G CA 0.781 45.972 45.100 0.152 0.000 0.763 187 G HN 0.776 nan 8.290 nan 0.000 0.549 188 D N -1.177 119.354 120.400 0.219 0.000 2.957 188 D HA 0.072 4.713 4.640 0.001 0.000 0.352 188 D C 0.662 177.147 176.300 0.308 0.000 1.352 188 D CA -1.143 52.991 54.000 0.224 0.000 0.831 188 D CB -0.668 40.233 40.800 0.168 0.000 1.147 188 D HN 0.139 nan 8.370 nan 0.000 0.467 189 Y N 2.459 122.853 120.300 0.157 0.000 2.193 189 Y HA -0.301 4.250 4.550 0.001 0.000 0.285 189 Y C 2.309 178.351 175.900 0.237 0.000 1.166 189 Y CA 2.353 60.508 58.100 0.090 0.000 1.181 189 Y CB 0.296 38.594 38.460 -0.271 0.000 0.976 189 Y HN 0.178 nan 8.280 nan 0.000 0.520 190 E N 0.818 121.207 120.200 0.315 0.000 2.209 190 E HA -0.307 4.044 4.350 0.001 0.000 0.196 190 E C 1.966 178.625 176.600 0.098 0.000 0.993 190 E CA 1.709 58.239 56.400 0.215 0.000 0.819 190 E CB -0.665 29.134 29.700 0.166 0.000 0.745 190 E HN 0.548 nan 8.360 nan 0.000 0.477 191 K N 0.143 120.570 120.400 0.046 0.000 2.097 191 K HA -0.173 4.147 4.320 0.001 0.000 0.206 191 K C 1.876 178.282 176.600 -0.325 0.000 1.049 191 K CA 1.457 57.649 56.287 -0.159 0.000 0.933 191 K CB -0.218 32.127 32.500 -0.258 0.000 0.717 191 K HN 0.138 nan 8.250 nan 0.000 0.442 192 Y N 0.641 120.802 120.300 -0.233 0.000 2.286 192 Y HA -0.079 4.472 4.550 0.001 0.000 0.293 192 Y C 2.580 178.228 175.900 -0.420 0.000 1.124 192 Y CA 1.364 59.233 58.100 -0.384 0.000 1.178 192 Y CB -0.684 37.468 38.460 -0.514 0.000 1.010 192 Y HN 0.051 nan 8.280 nan 0.000 0.536 193 T N -0.825 113.737 114.554 0.012 0.000 2.708 193 T HA -0.186 4.165 4.350 0.001 0.000 0.266 193 T C 2.173 176.862 174.700 -0.018 0.000 1.037 193 T CA 1.753 63.915 62.100 0.103 0.000 1.146 193 T CB -0.491 68.554 68.868 0.296 0.000 0.865 193 T HN 0.256 nan 8.240 nan 0.000 0.435 194 S N 1.259 116.942 115.700 -0.029 0.000 2.382 194 S HA -0.053 4.418 4.470 0.001 0.000 0.228 194 S C 2.576 177.110 174.600 -0.111 0.000 1.027 194 S CA 0.921 59.089 58.200 -0.053 0.000 0.991 194 S CB -0.592 62.580 63.200 -0.046 0.000 0.823 194 S HN 0.592 nan 8.310 nan 0.000 0.469 195 A N 1.208 123.918 122.820 -0.183 0.000 1.892 195 A HA -0.112 4.209 4.320 0.001 0.000 0.218 195 A C 2.331 179.793 177.584 -0.203 0.000 1.188 195 A CA 1.873 53.781 52.037 -0.215 0.000 0.631 195 A CB -0.999 17.823 19.000 -0.297 0.000 0.822 195 A HN 0.368 nan 8.150 nan 0.000 0.447 196 V N -0.391 119.372 119.914 -0.252 0.000 2.343 196 V HA -0.227 3.893 4.120 0.001 0.000 0.247 196 V C 2.548 178.586 176.094 -0.095 0.000 1.051 196 V CA 1.855 64.040 62.300 -0.192 0.000 1.036 196 V CB -0.935 30.763 31.823 -0.209 0.000 0.654 196 V HN 0.373 nan 8.190 nan 0.000 0.451 197 V N 0.479 120.356 119.914 -0.061 0.000 2.324 197 V HA -0.299 3.821 4.120 0.001 0.000 0.250 197 V C 2.316 178.381 176.094 -0.048 0.000 1.060 197 V CA 2.333 64.615 62.300 -0.030 0.000 1.042 197 V CB -0.756 31.062 31.823 -0.008 0.000 0.650 197 V HN 0.567 nan 8.190 nan 0.000 0.450 198 D N -0.232 120.127 120.400 -0.068 0.000 2.144 198 D HA -0.136 4.505 4.640 0.001 0.000 0.199 198 D C 1.997 178.253 176.300 -0.073 0.000 0.984 198 D CA 1.160 55.121 54.000 -0.066 0.000 0.834 198 D CB -0.308 40.447 40.800 -0.074 0.000 0.955 198 D HN 0.387 nan 8.370 nan 0.000 0.465 199 L N 0.849 122.014 121.223 -0.096 0.000 1.989 199 L HA -0.146 4.194 4.340 0.001 0.000 0.211 199 L C 2.144 178.946 176.870 -0.115 0.000 1.071 199 L CA 1.562 56.332 54.840 -0.117 0.000 0.749 199 L CB -0.704 41.260 42.059 -0.157 0.000 0.890 199 L HN -0.005 nan 8.230 nan 0.000 0.431 200 L N -1.125 120.042 121.223 -0.094 0.000 2.141 200 L HA -0.178 4.163 4.340 0.001 0.000 0.209 200 L C 2.350 179.195 176.870 -0.041 0.000 1.094 200 L CA 1.461 56.261 54.840 -0.067 0.000 0.763 200 L CB -1.167 40.874 42.059 -0.031 0.000 0.908 200 L HN 0.315 nan 8.230 nan 0.000 0.437 201 T N -0.169 114.362 114.554 -0.038 0.000 2.684 201 T HA -0.279 4.072 4.350 0.001 0.000 0.267 201 T C 1.915 176.598 174.700 -0.028 0.000 1.036 201 T CA 1.840 63.923 62.100 -0.028 0.000 1.148 201 T CB -0.172 68.678 68.868 -0.029 0.000 0.863 201 T HN 0.317 nan 8.240 nan 0.000 0.436 202 K N 0.884 121.263 120.400 -0.036 0.000 2.147 202 K HA -0.019 4.301 4.320 0.001 0.000 0.205 202 K C 0.424 177.012 176.600 -0.020 0.000 1.049 202 K CA 0.606 56.876 56.287 -0.028 0.000 0.936 202 K CB -0.385 32.095 32.500 -0.033 0.000 0.722 202 K HN 0.322 nan 8.250 nan 0.000 0.446 203 L N 2.705 123.910 121.223 -0.030 0.000 2.410 203 L HA 0.031 4.372 4.340 0.001 0.000 0.273 203 L C 1.311 178.186 176.870 0.008 0.000 1.144 203 L CA -0.515 54.319 54.840 -0.009 0.000 0.863 203 L CB 0.929 42.969 42.059 -0.030 0.000 1.140 203 L HN 0.168 nan 8.230 nan 0.000 0.463 204 E N 2.763 122.975 120.200 0.020 0.000 2.160 204 E HA -0.199 4.152 4.350 0.001 0.000 0.195 204 E C 2.028 178.647 176.600 0.032 0.000 0.991 204 E CA 1.411 57.823 56.400 0.020 0.000 0.810 204 E CB 0.056 29.769 29.700 0.022 0.000 0.742 204 E HN 0.827 nan 8.360 nan 0.000 0.466 205 A N 0.870 123.723 122.820 0.055 0.000 2.024 205 A HA -0.119 4.202 4.320 0.001 0.000 0.220 205 A C 1.154 178.801 177.584 0.105 0.000 1.164 205 A CA 0.697 52.792 52.037 0.097 0.000 0.643 205 A CB -0.106 18.965 19.000 0.117 0.000 0.806 205 A HN 0.060 nan 8.150 nan 0.000 0.451 206 I N -0.842 119.764 120.570 0.060 0.000 2.412 206 I HA 0.305 4.476 4.170 0.001 0.000 0.296 206 I C 0.462 176.592 176.117 0.023 0.000 0.987 206 I CA -0.721 60.612 61.300 0.054 0.000 1.180 206 I CB 1.306 39.327 38.000 0.034 0.000 1.340 206 I HN 0.240 nan 8.210 nan 0.000 0.455 207 R N 4.555 125.066 120.500 0.018 0.000 2.242 207 R HA 0.191 4.532 4.340 0.001 0.000 0.334 207 R C 0.608 176.905 176.300 -0.005 0.000 1.071 207 R CA -0.200 55.896 56.100 -0.006 0.000 0.922 207 R CB 0.387 30.675 30.300 -0.018 0.000 1.023 207 R HN 0.457 nan 8.270 nan 0.000 0.458 208 N N 2.509 121.202 118.700 -0.010 0.000 2.309 208 N HA -0.164 4.577 4.740 0.001 0.000 0.182 208 N C 0.510 176.013 175.510 -0.012 0.000 1.018 208 N CA 1.217 54.261 53.050 -0.010 0.000 0.876 208 N CB 0.048 38.527 38.487 -0.012 0.000 0.972 208 N HN 0.713 nan 8.380 nan 0.000 0.434 209 D N -0.407 119.982 120.400 -0.018 0.000 2.340 209 D HA 0.079 4.720 4.640 0.001 0.000 0.220 209 D C -0.031 176.252 176.300 -0.028 0.000 1.039 209 D CA 0.052 54.038 54.000 -0.022 0.000 0.866 209 D CB -0.019 40.765 40.800 -0.026 0.000 0.913 209 D HN 0.066 nan 8.370 nan 0.000 0.523 210 A N 0.850 123.655 122.820 -0.024 0.000 3.253 210 A HA 0.474 4.795 4.320 0.001 0.000 0.290 210 A C -0.368 177.212 177.584 -0.007 0.000 0.950 210 A CA -0.640 51.379 52.037 -0.030 0.000 0.986 210 A CB -0.308 18.665 19.000 -0.046 0.000 1.104 210 A HN 0.180 nan 8.150 nan 0.000 0.481 211 I N 1.056 121.628 120.570 0.005 0.000 2.362 211 I HA 0.557 4.727 4.170 0.001 0.000 0.289 211 I C 0.794 176.935 176.117 0.040 0.000 0.994 211 I CA -0.433 60.884 61.300 0.028 0.000 1.158 211 I CB 2.005 40.023 38.000 0.030 0.000 1.315 211 I HN 0.428 nan 8.210 nan 0.000 0.451 212 G N 4.542 113.378 108.800 0.060 0.000 2.932 212 G HA2 0.709 4.670 3.960 0.001 0.000 0.283 212 G HA3 0.709 4.670 3.960 0.001 0.000 0.283 212 G C -1.538 173.436 174.900 0.123 0.000 1.336 212 G CA -0.594 44.559 45.100 0.088 0.000 1.056 212 G HN 0.372 nan 8.290 nan 0.000 0.522 213 V N -0.276 119.727 119.914 0.149 0.000 2.760 213 V HA 0.763 4.884 4.120 0.001 0.000 0.309 213 V C -1.387 174.809 176.094 0.170 0.000 1.077 213 V CA -0.863 61.537 62.300 0.167 0.000 0.910 213 V CB 1.692 33.623 31.823 0.181 0.000 1.008 213 V HN 0.773 nan 8.190 nan 0.000 0.424 214 L N 5.916 127.238 121.223 0.165 0.000 2.385 214 L HA 0.998 5.338 4.340 0.001 0.000 0.273 214 L C -0.071 176.900 176.870 0.169 0.000 0.990 214 L CA -0.053 54.886 54.840 0.165 0.000 0.821 214 L CB 1.810 43.962 42.059 0.153 0.000 1.279 214 L HN 0.840 nan 8.230 nan 0.000 0.412 215 G N 3.857 112.754 108.800 0.162 0.000 2.590 215 G HA2 0.506 4.467 3.960 0.001 0.000 0.310 215 G HA3 0.506 4.467 3.960 0.001 0.000 0.310 215 G C -1.695 173.259 174.900 0.090 0.000 1.347 215 G CA -0.697 44.463 45.100 0.100 0.000 0.963 215 G HN 0.680 nan 8.290 nan 0.000 0.494 216 R N 2.648 123.141 120.500 -0.011 0.000 2.393 216 R HA 0.588 4.928 4.340 0.001 0.000 0.310 216 R C 0.753 176.908 176.300 -0.242 0.000 0.968 216 R CA 0.280 56.239 56.100 -0.235 0.000 0.867 216 R CB 0.635 30.711 30.300 -0.372 0.000 1.124 216 R HN 0.729 nan 8.270 nan 0.000 0.450 217 S N 2.152 117.684 115.700 -0.280 0.000 4.114 217 S HA -0.308 4.163 4.470 0.001 0.000 0.618 217 S C 1.049 175.596 174.600 -0.087 0.000 1.937 217 S CA 0.973 59.138 58.200 -0.058 0.000 4.228 217 S CB -1.281 61.945 63.200 0.043 0.000 0.216 217 S HN 0.782 nan 8.310 nan 0.000 0.528 218 L N 3.073 124.268 121.223 -0.048 0.000 2.127 218 L HA 0.118 4.458 4.340 0.001 0.000 0.211 218 L C 2.252 178.797 176.870 -0.543 0.000 1.089 218 L CA 2.791 57.506 54.840 -0.209 0.000 0.757 218 L CB -1.235 40.792 42.059 -0.053 0.000 0.899 218 L HN 0.703 nan 8.230 nan 0.000 0.434 219 G N -0.800 107.825 108.800 -0.293 0.000 2.485 219 G HA2 -0.229 3.732 3.960 0.001 0.000 0.221 219 G HA3 -0.229 3.732 3.960 0.001 0.000 0.221 219 G C 1.452 176.245 174.900 -0.178 0.000 1.115 219 G CA 0.602 45.598 45.100 -0.175 0.000 0.751 219 G HN 0.620 nan 8.290 nan 0.000 0.567 220 G N 0.603 109.265 108.800 -0.229 0.000 2.394 220 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 220 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 220 G C 1.657 176.395 174.900 -0.270 0.000 1.165 220 G CA 0.951 45.956 45.100 -0.158 0.000 0.784 220 G HN 0.471 nan 8.290 nan 0.000 0.535 221 N N 0.135 118.472 118.700 -0.604 0.000 2.037 221 N HA -0.210 4.531 4.740 0.001 0.000 0.196 221 N C 1.950 177.254 175.510 -0.345 0.000 1.034 221 N CA 1.566 54.198 53.050 -0.696 0.000 0.861 221 N CB -0.322 37.363 38.487 -1.337 0.000 1.039 221 N HN 0.318 nan 8.380 nan 0.000 0.427 222 Y N 1.085 121.197 120.300 -0.314 0.000 2.293 222 Y HA 0.031 4.582 4.550 0.001 0.000 0.291 222 Y C 2.629 178.491 175.900 -0.063 0.000 1.137 222 Y CA 0.635 58.580 58.100 -0.259 0.000 1.202 222 Y CB -1.104 36.960 38.460 -0.661 0.000 0.990 222 Y HN 0.163 nan 8.280 nan 0.000 0.537 223 A N 0.226 123.105 122.820 0.099 0.000 1.883 223 A HA -0.161 4.160 4.320 0.001 0.000 0.217 223 A C 2.334 179.985 177.584 0.111 0.000 1.186 223 A CA 1.683 53.794 52.037 0.125 0.000 0.624 223 A CB -1.119 17.942 19.000 0.101 0.000 0.822 223 A HN 0.445 nan 8.150 nan 0.000 0.444 224 L N -1.023 120.239 121.223 0.065 0.000 2.017 224 L HA -0.202 4.139 4.340 0.001 0.000 0.208 224 L C 2.616 179.535 176.870 0.082 0.000 1.073 224 L CA 1.837 56.717 54.840 0.066 0.000 0.745 224 L CB -0.462 41.624 42.059 0.045 0.000 0.894 224 L HN 0.319 nan 8.230 nan 0.000 0.432 225 K N 0.351 120.806 120.400 0.092 0.000 2.020 225 K HA -0.172 4.148 4.320 0.001 0.000 0.212 225 K C 2.180 178.867 176.600 0.146 0.000 1.050 225 K CA 2.123 58.486 56.287 0.127 0.000 0.929 225 K CB -0.426 32.180 32.500 0.177 0.000 0.714 225 K HN 0.128 nan 8.250 nan 0.000 0.443 226 S N 0.103 115.912 115.700 0.181 0.000 2.348 226 S HA -0.137 4.334 4.470 0.001 0.000 0.221 226 S C 2.048 176.724 174.600 0.127 0.000 1.033 226 S CA 1.228 59.538 58.200 0.184 0.000 1.010 226 S CB -0.631 62.711 63.200 0.236 0.000 0.891 226 S HN 0.530 nan 8.310 nan 0.000 0.442 227 A N 1.419 124.307 122.820 0.113 0.000 1.978 227 A HA 0.071 4.392 4.320 0.001 0.000 0.220 227 A C 2.285 179.904 177.584 0.058 0.000 1.170 227 A CA 1.724 53.809 52.037 0.079 0.000 0.636 227 A CB -0.915 18.131 19.000 0.076 0.000 0.810 227 A HN 0.528 nan 8.150 nan 0.000 0.448 228 A N -1.679 121.181 122.820 0.068 0.000 2.014 228 A HA -0.036 4.285 4.320 0.001 0.000 0.218 228 A C 1.925 179.543 177.584 0.056 0.000 1.163 228 A CA 1.546 53.618 52.037 0.058 0.000 0.652 228 A CB -0.703 18.335 19.000 0.064 0.000 0.808 228 A HN 0.625 nan 8.150 nan 0.000 0.449 229 C N -0.958 118.382 119.300 0.066 0.000 3.038 229 C HA 0.353 4.814 4.460 0.001 0.000 0.279 229 C C 0.628 175.646 174.990 0.048 0.000 1.276 229 C CA -0.088 58.966 59.018 0.059 0.000 1.697 229 C CB -0.673 27.110 27.740 0.072 0.000 2.032 229 C HN 0.593 nan 8.230 nan 0.000 0.636 230 E N 1.672 121.902 120.200 0.050 0.000 2.437 230 E HA 0.286 4.636 4.350 0.001 0.000 0.238 230 E C -1.643 174.974 176.600 0.028 0.000 0.969 230 E CA -1.869 54.554 56.400 0.038 0.000 0.759 230 E CB 0.867 30.596 29.700 0.049 0.000 1.283 230 E HN 0.040 nan 8.360 nan 0.000 0.416 231 P HA -0.189 nan 4.420 nan 0.000 0.220 231 P C 0.684 177.987 177.300 0.005 0.000 1.144 231 P CA 0.917 64.022 63.100 0.009 0.000 0.800 231 P CB 0.331 32.036 31.700 0.009 0.000 0.772 232 R N -0.896 119.609 120.500 0.008 0.000 2.193 232 R HA 0.103 4.444 4.340 0.001 0.000 0.213 232 R C 1.086 177.392 176.300 0.010 0.000 1.055 232 R CA 0.013 56.117 56.100 0.005 0.000 0.995 232 R CB -0.446 29.856 30.300 0.003 0.000 0.893 232 R HN 0.251 nan 8.270 nan 0.000 0.459 233 L N 0.805 122.041 121.223 0.021 0.000 2.513 233 L HA -0.004 4.337 4.340 0.001 0.000 0.272 233 L C 1.202 178.081 176.870 0.015 0.000 1.187 233 L CA -0.202 54.658 54.840 0.033 0.000 0.895 233 L CB 0.994 43.087 42.059 0.057 0.000 1.147 233 L HN 0.161 nan 8.230 nan 0.000 0.483 234 A N 3.346 126.174 122.820 0.012 0.000 2.238 234 A HA 0.612 4.932 4.320 0.001 0.000 0.210 234 A C 0.682 178.259 177.584 -0.011 0.000 1.179 234 A CA 0.752 52.781 52.037 -0.014 0.000 0.827 234 A CB 0.095 19.076 19.000 -0.031 0.000 0.856 234 A HN 0.766 nan 8.150 nan 0.000 0.488 235 A N -1.840 121.009 122.820 0.048 0.000 2.599 235 A HA 0.526 4.846 4.320 0.001 0.000 0.294 235 A C -1.143 176.573 177.584 0.221 0.000 1.055 235 A CA 0.064 52.183 52.037 0.138 0.000 0.683 235 A CB 0.419 19.457 19.000 0.063 0.000 1.278 235 A HN 1.018 nan 8.150 nan 0.000 0.412 236 C N 2.666 122.168 119.300 0.336 0.000 2.535 236 C HA 0.808 5.268 4.460 0.001 0.000 0.319 236 C C -1.311 173.813 174.990 0.222 0.000 1.171 236 C CA -0.505 58.658 59.018 0.241 0.000 1.394 236 C CB -0.309 27.528 27.740 0.162 0.000 1.990 236 C HN 0.701 nan 8.230 nan 0.000 0.466 237 I N 4.809 125.477 120.570 0.163 0.000 2.465 237 I HA 0.369 4.540 4.170 0.001 0.000 0.291 237 I C 0.016 176.207 176.117 0.123 0.000 1.014 237 I CA -0.027 61.327 61.300 0.090 0.000 1.093 237 I CB 2.004 40.017 38.000 0.022 0.000 1.267 237 I HN 0.669 nan 8.210 nan 0.000 0.431 238 S N 6.507 122.286 115.700 0.130 0.000 2.461 238 S HA 0.292 4.763 4.470 0.001 0.000 0.322 238 S C -1.199 173.538 174.600 0.229 0.000 1.063 238 S CA -0.449 57.839 58.200 0.146 0.000 1.120 238 S CB 0.261 63.549 63.200 0.147 0.000 0.968 238 S HN 0.499 nan 8.310 nan 0.000 0.467 239 W N 5.125 126.410 121.300 -0.025 0.000 2.282 239 W HA 0.539 5.199 4.660 0.001 0.000 0.322 239 W C 0.761 177.206 176.519 -0.123 0.000 1.011 239 W CA -0.892 56.416 57.345 -0.062 0.000 1.392 239 W CB -0.112 29.303 29.460 -0.075 0.000 1.215 239 W HN 1.036 nan 8.180 nan 0.000 0.394 240 G N 3.529 112.349 108.800 0.034 0.000 2.176 240 G HA2 -0.184 3.777 3.960 0.001 0.000 0.252 240 G HA3 -0.184 3.777 3.960 0.001 0.000 0.252 240 G C 0.502 175.365 174.900 -0.061 0.000 1.024 240 G CA 0.190 45.187 45.100 -0.172 0.000 0.755 240 G HN 1.007 nan 8.290 nan 0.000 0.507 241 G N -0.550 108.198 108.800 -0.087 0.000 2.531 241 G HA2 0.962 4.923 3.960 0.001 0.000 0.253 241 G HA3 0.962 4.923 3.960 0.001 0.000 0.253 241 G C -0.194 174.354 174.900 -0.586 0.000 1.439 241 G CA -0.321 44.611 45.100 -0.279 0.000 1.056 241 G HN 1.519 nan 8.290 nan 0.000 0.555 242 F N -3.803 115.664 119.950 -0.806 0.000 2.770 242 F HA 0.505 5.033 4.527 0.001 0.000 0.313 242 F C 0.600 176.170 175.800 -0.384 0.000 1.154 242 F CA -0.401 56.901 58.000 -1.162 0.000 0.923 242 F CB 1.025 39.608 39.000 -0.695 0.000 1.301 242 F HN 0.438 nan 8.300 nan 0.000 0.449 243 S N -0.946 114.847 115.700 0.155 0.000 2.470 243 S HA 0.373 4.843 4.470 0.001 0.000 0.222 243 S C -0.387 174.320 174.600 0.178 0.000 1.024 243 S CA 0.904 59.249 58.200 0.242 0.000 0.931 243 S CB -0.599 62.805 63.200 0.340 0.000 0.791 243 S HN 0.944 nan 8.310 nan 0.000 0.513 244 D N -1.179 119.389 120.400 0.280 0.000 2.764 244 D HA 0.325 4.966 4.640 0.001 0.000 0.293 244 D C -0.764 175.604 176.300 0.113 0.000 1.287 244 D CA -0.797 53.263 54.000 0.099 0.000 0.768 244 D CB 0.261 41.059 40.800 -0.003 0.000 1.288 244 D HN -0.037 nan 8.370 nan 0.000 0.426 245 L N 0.721 121.817 121.223 -0.212 0.000 2.872 245 L HA 0.322 4.662 4.340 0.001 0.000 0.245 245 L C 0.534 177.402 176.870 -0.002 0.000 1.211 245 L CA -0.019 54.694 54.840 -0.213 0.000 1.013 245 L CB -0.101 41.727 42.059 -0.385 0.000 1.326 245 L HN 0.386 nan 8.230 nan 0.000 0.525 246 D N -0.233 120.258 120.400 0.152 0.000 2.292 246 D HA -0.295 4.345 4.640 0.001 0.000 0.205 246 D C 1.418 177.831 176.300 0.188 0.000 0.994 246 D CA 1.674 55.812 54.000 0.229 0.000 0.897 246 D CB -0.203 40.725 40.800 0.212 0.000 0.907 246 D HN 0.661 nan 8.370 nan 0.000 0.467 247 Y N -2.053 118.262 120.300 0.026 0.000 2.471 247 Y HA 0.107 4.657 4.550 0.001 0.000 0.286 247 Y C 1.867 177.780 175.900 0.021 0.000 1.188 247 Y CA -0.997 57.107 58.100 0.006 0.000 1.286 247 Y CB -0.872 37.557 38.460 -0.052 0.000 1.072 247 Y HN 0.019 nan 8.280 nan 0.000 0.517 248 W N 2.823 123.857 121.300 -0.444 0.000 2.269 248 W HA -0.378 4.283 4.660 0.001 0.000 0.336 248 W C 0.712 177.098 176.519 -0.222 0.000 1.333 248 W CA 2.799 59.883 57.345 -0.435 0.000 1.299 248 W CB -0.735 28.554 29.460 -0.285 0.000 1.126 248 W HN 0.295 nan 8.180 nan 0.000 0.474 249 D N 0.397 120.893 120.400 0.159 0.000 2.172 249 D HA -0.232 4.409 4.640 0.001 0.000 0.196 249 D C 2.193 178.460 176.300 -0.055 0.000 0.999 249 D CA 1.890 55.963 54.000 0.121 0.000 0.856 249 D CB -0.675 40.219 40.800 0.157 0.000 0.934 249 D HN 0.018 nan 8.370 nan 0.000 0.453 250 L N 0.876 122.074 121.223 -0.041 0.000 2.187 250 L HA -0.063 4.278 4.340 0.001 0.000 0.213 250 L C 0.765 177.585 176.870 -0.083 0.000 1.100 250 L CA 1.180 56.016 54.840 -0.006 0.000 0.765 250 L CB -1.072 41.057 42.059 0.117 0.000 0.904 250 L HN 0.175 nan 8.230 nan 0.000 0.437 251 E N 0.876 120.929 120.200 -0.244 0.000 2.414 251 E HA 0.018 4.369 4.350 0.001 0.000 0.263 251 E C 0.247 176.704 176.600 -0.239 0.000 1.000 251 E CA -0.007 56.221 56.400 -0.288 0.000 0.914 251 E CB 0.429 29.811 29.700 -0.531 0.000 0.948 251 E HN 0.151 nan 8.360 nan 0.000 0.444 252 T N 5.132 119.581 114.554 -0.176 0.000 2.939 252 T HA -0.032 4.319 4.350 0.001 0.000 0.312 252 T C -1.511 173.094 174.700 -0.158 0.000 1.064 252 T CA -0.919 61.095 62.100 -0.143 0.000 1.136 252 T CB 0.056 68.841 68.868 -0.137 0.000 1.035 252 T HN 0.303 nan 8.240 nan 0.000 0.538 253 P HA -0.118 nan 4.420 nan 0.000 0.216 253 P C 1.692 178.935 177.300 -0.096 0.000 1.154 253 P CA 0.432 63.483 63.100 -0.083 0.000 0.865 253 P CB -0.002 31.667 31.700 -0.052 0.000 0.789 254 L N -1.101 120.056 121.223 -0.111 0.000 2.129 254 L HA -0.165 4.176 4.340 0.001 0.000 0.212 254 L C 1.888 178.665 176.870 -0.155 0.000 1.087 254 L CA 2.169 56.938 54.840 -0.119 0.000 0.757 254 L CB -1.429 40.544 42.059 -0.144 0.000 0.896 254 L HN -0.028 nan 8.230 nan 0.000 0.434 255 T N -0.221 114.208 114.554 -0.208 0.000 2.894 255 T HA -0.082 4.269 4.350 0.001 0.000 0.258 255 T C 1.635 176.136 174.700 -0.332 0.000 1.043 255 T CA 1.163 63.075 62.100 -0.314 0.000 1.141 255 T CB -0.101 68.578 68.868 -0.315 0.000 0.873 255 T HN 0.476 nan 8.240 nan 0.000 0.449 256 K N 1.417 121.662 120.400 -0.257 0.000 2.442 256 K HA -0.015 4.305 4.320 0.001 0.000 0.198 256 K C 1.620 178.271 176.600 0.085 0.000 1.044 256 K CA 0.788 56.976 56.287 -0.166 0.000 0.948 256 K CB -0.025 32.323 32.500 -0.254 0.000 0.762 256 K HN 0.226 nan 8.250 nan 0.000 0.472 257 E N 1.829 121.997 120.200 -0.053 0.000 2.015 257 E HA -0.086 4.265 4.350 0.001 0.000 0.191 257 E C 2.184 178.696 176.600 -0.146 0.000 0.991 257 E CA 1.198 57.536 56.400 -0.103 0.000 0.802 257 E CB -0.316 29.265 29.700 -0.197 0.000 0.759 257 E HN 0.257 nan 8.360 nan 0.000 0.447 258 S N 0.324 115.870 115.700 -0.256 0.000 2.400 258 S HA -0.171 4.300 4.470 0.001 0.000 0.232 258 S C 1.744 176.307 174.600 -0.061 0.000 1.025 258 S CA 1.125 59.162 58.200 -0.271 0.000 0.993 258 S CB -0.499 62.467 63.200 -0.391 0.000 0.808 258 S HN 0.382 nan 8.310 nan 0.000 0.478 259 W N 1.868 123.205 121.300 0.062 0.000 2.402 259 W HA -0.006 4.654 4.660 0.001 0.000 0.286 259 W C 2.428 179.079 176.519 0.220 0.000 1.221 259 W CA 0.470 57.919 57.345 0.173 0.000 1.257 259 W CB -0.040 29.575 29.460 0.258 0.000 1.120 259 W HN 0.237 nan 8.180 nan 0.000 0.551 260 K N 0.184 120.820 120.400 0.392 0.000 1.973 260 K HA -0.268 4.053 4.320 0.001 0.000 0.210 260 K C 1.981 178.717 176.600 0.227 0.000 1.045 260 K CA 1.653 58.096 56.287 0.260 0.000 0.937 260 K CB -1.033 31.568 32.500 0.168 0.000 0.721 260 K HN 0.081 nan 8.250 nan 0.000 0.438 261 Y N 1.742 122.051 120.300 0.015 0.000 1.997 261 Y HA -0.364 4.186 4.550 0.001 0.000 0.265 261 Y C 2.026 178.045 175.900 0.198 0.000 1.193 261 Y CA 2.781 60.883 58.100 0.002 0.000 1.106 261 Y CB -0.683 37.634 38.460 -0.239 0.000 0.940 261 Y HN 0.082 nan 8.280 nan 0.000 0.494 262 V N -2.745 117.377 119.914 0.346 0.000 2.970 262 V HA -0.112 4.009 4.120 0.001 0.000 0.260 262 V C 1.754 178.094 176.094 0.410 0.000 1.100 262 V CA 1.949 64.499 62.300 0.417 0.000 1.122 262 V CB -0.726 31.329 31.823 0.388 0.000 0.721 262 V HN 0.415 nan 8.190 nan 0.000 0.483 263 S N -0.382 115.527 115.700 0.349 0.000 2.496 263 S HA 0.137 4.607 4.470 0.001 0.000 0.224 263 S C 0.774 175.404 174.600 0.051 0.000 0.996 263 S CA 0.411 58.786 58.200 0.292 0.000 0.927 263 S CB -0.381 63.038 63.200 0.365 0.000 0.774 263 S HN 0.761 nan 8.310 nan 0.000 0.524 264 K N 0.629 121.059 120.400 0.050 0.000 3.244 264 K HA -0.130 4.190 4.320 0.001 0.000 0.270 264 K C -0.977 175.586 176.600 -0.061 0.000 1.016 264 K CA 0.093 56.354 56.287 -0.044 0.000 0.754 264 K CB -1.568 30.863 32.500 -0.115 0.000 1.326 264 K HN 0.224 nan 8.250 nan 0.000 0.465 265 V N -0.460 119.440 119.914 -0.023 0.000 3.159 265 V HA 0.226 4.346 4.120 0.001 0.000 0.308 265 V C -0.038 176.056 176.094 -0.000 0.000 1.190 265 V CA -0.691 61.591 62.300 -0.031 0.000 1.037 265 V CB 2.184 33.978 31.823 -0.048 0.000 1.060 265 V HN 0.284 nan 8.190 nan 0.000 0.437 266 D N 0.758 121.153 120.400 -0.009 0.000 2.327 266 D HA 0.094 4.734 4.640 0.001 0.000 0.205 266 D C 0.507 176.811 176.300 0.007 0.000 0.989 266 D CA 0.746 54.746 54.000 -0.000 0.000 0.873 266 D CB 0.485 41.280 40.800 -0.008 0.000 0.955 266 D HN 0.675 nan 8.370 nan 0.000 0.515 267 T N 0.182 114.736 114.554 0.001 0.000 2.944 267 T HA 0.342 4.692 4.350 0.001 0.000 0.284 267 T C 1.706 176.416 174.700 0.017 0.000 1.010 267 T CA -0.711 61.387 62.100 -0.003 0.000 1.025 267 T CB 1.938 70.786 68.868 -0.033 0.000 1.079 267 T HN -0.177 nan 8.240 nan 0.000 0.516 268 L N 0.335 121.576 121.223 0.029 0.000 2.291 268 L HA -0.026 4.314 4.340 0.001 0.000 0.214 268 L C 2.425 179.218 176.870 -0.128 0.000 1.120 268 L CA 1.192 56.076 54.840 0.073 0.000 0.799 268 L CB -0.387 41.763 42.059 0.152 0.000 0.925 268 L HN 0.658 nan 8.230 nan 0.000 0.446 269 E N 0.128 120.232 120.200 -0.159 0.000 2.140 269 E HA -0.123 4.228 4.350 0.001 0.000 0.191 269 E C 1.922 178.376 176.600 -0.244 0.000 0.973 269 E CA 0.574 56.808 56.400 -0.275 0.000 0.829 269 E CB 0.191 29.777 29.700 -0.189 0.000 0.781 269 E HN 0.454 nan 8.360 nan 0.000 0.466 270 E N 0.610 120.732 120.200 -0.131 0.000 2.204 270 E HA -0.113 4.237 4.350 0.001 0.000 0.194 270 E C 1.879 178.451 176.600 -0.047 0.000 0.989 270 E CA 0.672 57.023 56.400 -0.082 0.000 0.824 270 E CB 0.092 29.763 29.700 -0.047 0.000 0.756 270 E HN 0.139 nan 8.360 nan 0.000 0.477 271 A N 1.494 124.291 122.820 -0.038 0.000 1.835 271 A HA -0.215 4.105 4.320 0.001 0.000 0.215 271 A C 2.046 179.583 177.584 -0.079 0.000 1.199 271 A CA 1.348 53.417 52.037 0.054 0.000 0.615 271 A CB -0.578 18.525 19.000 0.171 0.000 0.838 271 A HN 0.106 nan 8.150 nan 0.000 0.444 272 R N -0.575 119.649 120.500 -0.461 0.000 2.208 272 R HA -0.241 4.100 4.340 0.001 0.000 0.262 272 R C 1.876 177.984 176.300 -0.321 0.000 1.166 272 R CA 2.117 57.773 56.100 -0.740 0.000 0.987 272 R CB -0.581 28.978 30.300 -1.234 0.000 0.887 272 R HN 0.621 nan 8.270 nan 0.000 0.459 273 L N -2.399 118.704 121.223 -0.200 0.000 2.168 273 L HA -0.045 4.295 4.340 0.001 0.000 0.203 273 L C 2.688 179.569 176.870 0.018 0.000 1.078 273 L CA 0.894 55.673 54.840 -0.101 0.000 0.780 273 L CB -0.773 41.231 42.059 -0.092 0.000 0.939 273 L HN 0.265 nan 8.230 nan 0.000 0.451 274 H N 0.345 119.394 119.070 -0.035 0.000 2.326 274 H HA -0.111 4.446 4.556 0.001 0.000 0.301 274 H C 2.179 177.535 175.328 0.047 0.000 1.081 274 H CA 1.900 57.960 56.048 0.021 0.000 1.334 274 H CB 0.414 30.200 29.762 0.040 0.000 1.385 274 H HN 0.091 nan 8.280 nan 0.000 0.504 275 V N 1.345 121.200 119.914 -0.098 0.000 2.261 275 V HA -0.267 3.854 4.120 0.001 0.000 0.246 275 V C 2.693 178.697 176.094 -0.151 0.000 1.047 275 V CA 2.130 64.320 62.300 -0.183 0.000 1.015 275 V CB -0.962 30.713 31.823 -0.246 0.000 0.642 275 V HN 0.601 nan 8.190 nan 0.000 0.446 276 H N 0.557 119.519 119.070 -0.180 0.000 2.353 276 H HA -0.198 4.359 4.556 0.001 0.000 0.298 276 H C 2.179 177.466 175.328 -0.067 0.000 1.103 276 H CA 2.203 58.179 56.048 -0.121 0.000 1.293 276 H CB 0.038 29.731 29.762 -0.116 0.000 1.372 276 H HN 0.418 nan 8.280 nan 0.000 0.501 277 A N 0.359 123.243 122.820 0.107 0.000 1.975 277 A HA 0.179 4.500 4.320 0.001 0.000 0.215 277 A C 2.683 180.274 177.584 0.012 0.000 1.170 277 A CA 1.034 53.119 52.037 0.080 0.000 0.656 277 A CB -0.633 18.411 19.000 0.074 0.000 0.821 277 A HN 0.506 nan 8.150 nan 0.000 0.449 278 A N 0.079 122.855 122.820 -0.074 0.000 1.877 278 A HA 0.002 4.322 4.320 0.001 0.000 0.216 278 A C 1.804 179.413 177.584 0.040 0.000 1.186 278 A CA 1.408 53.412 52.037 -0.055 0.000 0.620 278 A CB -0.525 18.355 19.000 -0.201 0.000 0.822 278 A HN 0.437 nan 8.150 nan 0.000 0.443 279 L N -0.126 121.100 121.223 0.006 0.000 2.629 279 L HA 0.136 4.477 4.340 0.001 0.000 0.230 279 L C 0.430 177.307 176.870 0.012 0.000 1.151 279 L CA -0.280 54.581 54.840 0.035 0.000 0.924 279 L CB -0.314 41.773 42.059 0.046 0.000 1.137 279 L HN 0.315 nan 8.230 nan 0.000 0.457 280 E N 0.980 121.181 120.200 0.002 0.000 2.316 280 E HA 0.036 4.387 4.350 0.001 0.000 0.275 280 E C 0.961 177.583 176.600 0.037 0.000 1.029 280 E CA 0.211 56.609 56.400 -0.003 0.000 0.871 280 E CB 0.957 30.664 29.700 0.011 0.000 1.022 280 E HN 0.210 nan 8.360 nan 0.000 0.418 281 T N 0.902 115.480 114.554 0.039 0.000 2.954 281 T HA 0.177 4.528 4.350 0.001 0.000 0.252 281 T C 1.380 176.112 174.700 0.054 0.000 0.983 281 T CA -0.253 61.879 62.100 0.052 0.000 0.941 281 T CB -0.006 68.892 68.868 0.050 0.000 1.141 281 T HN 0.371 nan 8.240 nan 0.000 0.500 282 R N 2.344 122.875 120.500 0.053 0.000 2.170 282 R HA -0.112 4.228 4.340 0.001 0.000 0.242 282 R C 1.943 178.271 176.300 0.046 0.000 1.145 282 R CA 1.864 57.994 56.100 0.051 0.000 0.984 282 R CB -0.434 29.898 30.300 0.054 0.000 0.869 282 R HN 0.672 nan 8.270 nan 0.000 0.455 283 D N -0.532 119.897 120.400 0.048 0.000 2.347 283 D HA -0.073 4.567 4.640 0.001 0.000 0.215 283 D C 1.461 177.787 176.300 0.044 0.000 0.976 283 D CA 0.601 54.628 54.000 0.045 0.000 0.884 283 D CB 0.176 41.004 40.800 0.047 0.000 0.915 283 D HN 0.115 nan 8.370 nan 0.000 0.526 284 V N -0.043 119.900 119.914 0.048 0.000 3.497 284 V HA 0.116 4.237 4.120 0.001 0.000 0.272 284 V C 2.190 178.313 176.094 0.049 0.000 1.474 284 V CA -0.102 62.227 62.300 0.049 0.000 1.025 284 V CB 0.250 32.107 31.823 0.056 0.000 0.820 284 V HN 0.045 nan 8.190 nan 0.000 0.437 285 L N 1.123 122.375 121.223 0.048 0.000 2.137 285 L HA -0.186 4.154 4.340 0.001 0.000 0.213 285 L C 2.492 179.390 176.870 0.048 0.000 1.085 285 L CA 2.171 57.039 54.840 0.046 0.000 0.760 285 L CB -0.680 41.401 42.059 0.038 0.000 0.893 285 L HN 0.581 nan 8.230 nan 0.000 0.434 286 S N -1.360 114.367 115.700 0.045 0.000 2.515 286 S HA -0.131 4.340 4.470 0.001 0.000 0.231 286 S C 1.665 176.301 174.600 0.061 0.000 0.987 286 S CA 0.376 58.606 58.200 0.050 0.000 0.936 286 S CB -0.161 63.062 63.200 0.040 0.000 0.766 286 S HN 0.530 nan 8.310 nan 0.000 0.528 287 Q N 0.413 120.245 119.800 0.054 0.000 2.432 287 Q HA 0.280 4.620 4.340 0.001 0.000 0.205 287 Q C 0.065 176.093 176.000 0.047 0.000 0.945 287 Q CA 0.049 55.883 55.803 0.051 0.000 0.924 287 Q CB -0.241 28.523 28.738 0.044 0.000 1.016 287 Q HN 0.593 nan 8.270 nan 0.000 0.503 288 I N 1.405 122.003 120.570 0.047 0.000 2.828 288 I HA -0.167 4.004 4.170 0.001 0.000 0.292 288 I C 0.616 176.704 176.117 -0.049 0.000 1.206 288 I CA 0.220 61.526 61.300 0.010 0.000 1.420 288 I CB 0.607 38.623 38.000 0.027 0.000 1.368 288 I HN 0.099 nan 8.210 nan 0.000 0.556 289 A N 6.474 129.203 122.820 -0.151 0.000 2.606 289 A HA 0.351 4.672 4.320 0.001 0.000 0.290 289 A C 0.079 177.365 177.584 -0.497 0.000 1.174 289 A CA -0.348 51.536 52.037 -0.255 0.000 0.958 289 A CB -0.140 18.842 19.000 -0.030 0.000 1.194 289 A HN 0.809 nan 8.150 nan 0.000 0.526 290 C N -3.006 115.967 119.300 -0.545 0.000 2.779 290 C HA 0.816 5.277 4.460 0.001 0.000 0.314 290 C C -3.127 171.727 174.990 -0.226 0.000 1.231 290 C CA -2.658 56.170 59.018 -0.316 0.000 1.652 290 C CB 1.304 28.992 27.740 -0.085 0.000 2.198 290 C HN 0.201 nan 8.230 nan 0.000 0.483 291 P HA 0.211 nan 4.420 nan 0.000 0.262 291 P C -0.300 177.287 177.300 0.479 0.000 1.182 291 P CA 1.047 64.339 63.100 0.320 0.000 0.761 291 P CB 0.330 32.169 31.700 0.231 0.000 0.795 292 T N 3.389 118.205 114.554 0.438 0.000 2.848 292 T HA 0.382 4.733 4.350 0.001 0.000 0.285 292 T C -1.389 173.331 174.700 0.033 0.000 0.995 292 T CA -0.237 62.008 62.100 0.241 0.000 0.970 292 T CB 0.634 69.580 68.868 0.131 0.000 0.976 292 T HN 0.154 nan 8.240 nan 0.000 0.441 293 Y N 3.664 123.713 120.300 -0.418 0.000 2.331 293 Y HA 0.673 5.224 4.550 0.001 0.000 0.334 293 Y C -1.253 174.429 175.900 -0.362 0.000 0.960 293 Y CA -1.425 56.251 58.100 -0.708 0.000 1.130 293 Y CB 0.785 38.282 38.460 -1.605 0.000 1.164 293 Y HN 0.571 nan 8.280 nan 0.000 0.458 294 I N 8.134 128.523 120.570 -0.302 0.000 2.411 294 I HA 0.243 4.413 4.170 0.001 0.000 0.284 294 I C -1.423 174.599 176.117 -0.160 0.000 1.012 294 I CA -1.013 60.220 61.300 -0.112 0.000 1.119 294 I CB 1.704 39.621 38.000 -0.138 0.000 1.261 294 I HN 0.437 nan 8.210 nan 0.000 0.448 295 L N 7.641 128.901 121.223 0.062 0.000 2.276 295 L HA 0.425 4.766 4.340 0.001 0.000 0.286 295 L C -0.667 176.296 176.870 0.156 0.000 1.024 295 L CA 0.039 54.929 54.840 0.084 0.000 0.826 295 L CB 0.475 42.642 42.059 0.180 0.000 1.211 295 L HN 0.487 nan 8.230 nan 0.000 0.422 296 H N 3.834 122.916 119.070 0.021 0.000 2.505 296 H HA 0.583 5.140 4.556 0.001 0.000 0.338 296 H C -0.652 174.694 175.328 0.030 0.000 1.057 296 H CA -0.433 55.647 56.048 0.053 0.000 1.202 296 H CB 1.826 31.608 29.762 0.034 0.000 1.466 296 H HN 0.784 nan 8.280 nan 0.000 0.499 297 G N 3.156 111.655 108.800 -0.501 0.000 2.332 297 G HA2 0.299 4.259 3.960 0.001 0.000 0.310 297 G HA3 0.299 4.259 3.960 0.001 0.000 0.310 297 G C 0.776 175.481 174.900 -0.324 0.000 1.123 297 G CA -0.487 44.446 45.100 -0.279 0.000 0.873 297 G HN 0.550 nan 8.290 nan 0.000 0.460 298 V N 2.421 122.256 119.914 -0.132 0.000 2.515 298 V HA -0.112 4.009 4.120 0.001 0.000 0.250 298 V C 1.848 177.825 176.094 -0.195 0.000 1.058 298 V CA 1.208 63.443 62.300 -0.109 0.000 1.064 298 V CB -0.563 31.175 31.823 -0.143 0.000 0.675 298 V HN 0.722 nan 8.190 nan 0.000 0.461 299 H N -0.816 118.270 119.070 0.028 0.000 2.547 299 H HA 0.156 4.712 4.556 0.001 0.000 0.274 299 H C 0.548 175.884 175.328 0.013 0.000 1.024 299 H CA -0.077 55.988 56.048 0.029 0.000 1.155 299 H CB -0.194 29.585 29.762 0.029 0.000 1.344 299 H HN 0.402 nan 8.280 nan 0.000 0.598 300 D N 1.105 121.525 120.400 0.033 0.000 2.362 300 D HA -0.037 4.603 4.640 0.001 0.000 0.242 300 D C 0.908 177.230 176.300 0.037 0.000 1.132 300 D CA 0.034 54.046 54.000 0.020 0.000 0.907 300 D CB 1.279 42.019 40.800 -0.099 0.000 1.195 300 D HN 0.150 nan 8.370 nan 0.000 0.429 301 E N 0.428 120.641 120.200 0.021 0.000 2.268 301 E HA -0.019 4.332 4.350 0.001 0.000 0.195 301 E C 0.252 176.847 176.600 -0.009 0.000 0.995 301 E CA 0.309 56.724 56.400 0.024 0.000 0.836 301 E CB 0.159 29.865 29.700 0.011 0.000 0.763 301 E HN 0.218 nan 8.360 nan 0.000 0.491 302 V N 4.252 124.104 119.914 -0.104 0.000 2.458 302 V HA 0.012 4.133 4.120 0.001 0.000 0.287 302 V C -1.882 174.200 176.094 -0.020 0.000 1.009 302 V CA -0.844 61.267 62.300 -0.316 0.000 1.091 302 V CB -0.144 31.537 31.823 -0.237 0.000 0.960 302 V HN 0.111 nan 8.190 nan 0.000 0.476 303 P HA 0.260 nan 4.420 nan 0.000 0.279 303 P C 0.938 178.263 177.300 0.041 0.000 1.252 303 P CA -0.574 62.549 63.100 0.038 0.000 0.811 303 P CB 1.306 33.025 31.700 0.032 0.000 1.035 304 L N 0.963 122.215 121.223 0.050 0.000 2.349 304 L HA -0.181 4.160 4.340 0.001 0.000 0.220 304 L C 2.482 179.299 176.870 -0.088 0.000 1.130 304 L CA 1.870 56.685 54.840 -0.042 0.000 0.791 304 L CB -0.876 41.264 42.059 0.135 0.000 0.918 304 L HN 0.503 nan 8.230 nan 0.000 0.444 305 S N -0.164 115.532 115.700 -0.008 0.000 2.469 305 S HA -0.227 4.244 4.470 0.001 0.000 0.238 305 S C 1.880 176.461 174.600 -0.032 0.000 0.998 305 S CA 0.599 58.797 58.200 -0.003 0.000 0.957 305 S CB -0.578 62.649 63.200 0.046 0.000 0.764 305 S HN 0.483 nan 8.310 nan 0.000 0.514 306 F N 2.709 122.532 119.950 -0.212 0.000 2.146 306 F HA 0.032 4.559 4.527 0.001 0.000 0.298 306 F C 2.035 177.649 175.800 -0.310 0.000 1.096 306 F CA 1.035 58.897 58.000 -0.230 0.000 1.275 306 F CB -0.759 38.097 39.000 -0.241 0.000 1.008 306 F HN 0.106 nan 8.300 nan 0.000 0.480 307 V N 0.976 120.436 119.914 -0.755 0.000 2.295 307 V HA -0.307 3.813 4.120 0.001 0.000 0.246 307 V C 2.265 177.957 176.094 -0.670 0.000 1.049 307 V CA 2.234 63.956 62.300 -0.962 0.000 1.024 307 V CB -0.812 30.262 31.823 -1.249 0.000 0.648 307 V HN 0.277 nan 8.190 nan 0.000 0.447 308 D N 0.162 120.329 120.400 -0.388 0.000 2.116 308 D HA -0.172 4.468 4.640 0.001 0.000 0.193 308 D C 2.252 178.446 176.300 -0.177 0.000 0.998 308 D CA 2.131 56.024 54.000 -0.178 0.000 0.836 308 D CB -0.584 40.191 40.800 -0.043 0.000 0.951 308 D HN 0.433 nan 8.370 nan 0.000 0.449 309 T N 0.910 115.357 114.554 -0.178 0.000 2.665 309 T HA -0.132 4.219 4.350 0.001 0.000 0.268 309 T C 2.258 176.851 174.700 -0.180 0.000 1.035 309 T CA 0.932 62.957 62.100 -0.125 0.000 1.151 309 T CB -0.498 68.341 68.868 -0.048 0.000 0.862 309 T HN -0.016 nan 8.240 nan 0.000 0.438 310 V N 1.008 120.710 119.914 -0.353 0.000 2.358 310 V HA -0.068 4.053 4.120 0.001 0.000 0.246 310 V C 2.457 178.399 176.094 -0.253 0.000 1.047 310 V CA 1.340 63.426 62.300 -0.357 0.000 1.035 310 V CB -0.535 30.893 31.823 -0.657 0.000 0.658 310 V HN 0.418 nan 8.190 nan 0.000 0.452 311 L N -0.403 120.655 121.223 -0.276 0.000 2.046 311 L HA -0.211 4.130 4.340 0.001 0.000 0.208 311 L C 2.537 179.348 176.870 -0.098 0.000 1.077 311 L CA 1.908 56.642 54.840 -0.177 0.000 0.747 311 L CB -0.541 41.418 42.059 -0.167 0.000 0.896 311 L HN 0.391 nan 8.230 nan 0.000 0.432 312 E N 0.204 120.351 120.200 -0.088 0.000 2.049 312 E HA -0.246 4.105 4.350 0.001 0.000 0.198 312 E C 2.122 178.700 176.600 -0.036 0.000 1.007 312 E CA 1.616 57.988 56.400 -0.047 0.000 0.809 312 E CB 0.049 29.726 29.700 -0.039 0.000 0.749 312 E HN 0.435 nan 8.360 nan 0.000 0.450 313 L N -0.384 120.812 121.223 -0.045 0.000 2.467 313 L HA 0.153 4.494 4.340 0.001 0.000 0.213 313 L C 0.496 177.363 176.870 -0.006 0.000 1.053 313 L CA -0.233 54.597 54.840 -0.017 0.000 0.847 313 L CB 0.616 42.672 42.059 -0.005 0.000 1.075 313 L HN -0.102 nan 8.230 nan 0.000 0.479 314 V N 2.314 122.213 119.914 -0.025 0.000 2.585 314 V HA 0.076 4.197 4.120 0.001 0.000 0.296 314 V C -1.991 174.118 176.094 0.025 0.000 1.035 314 V CA -1.134 61.170 62.300 0.007 0.000 1.084 314 V CB 0.191 32.002 31.823 -0.019 0.000 0.953 314 V HN 0.037 nan 8.190 nan 0.000 0.483 315 P HA 0.073 nan 4.420 nan 0.000 0.262 315 P C 0.641 177.947 177.300 0.010 0.000 1.199 315 P CA 0.219 63.353 63.100 0.058 0.000 0.763 315 P CB 0.676 32.462 31.700 0.143 0.000 0.790 316 A N 5.183 127.986 122.820 -0.027 0.000 1.958 316 A HA -0.250 4.070 4.320 0.001 0.000 0.221 316 A C 1.844 179.394 177.584 -0.056 0.000 1.178 316 A CA 1.806 53.821 52.037 -0.037 0.000 0.642 316 A CB -0.891 18.088 19.000 -0.034 0.000 0.816 316 A HN 0.668 nan 8.150 nan 0.000 0.453 317 E N -0.719 119.400 120.200 -0.135 0.000 2.338 317 E HA -0.212 4.139 4.350 0.001 0.000 0.197 317 E C 1.174 177.648 176.600 -0.209 0.000 1.007 317 E CA 1.589 57.864 56.400 -0.208 0.000 0.849 317 E CB -0.507 28.991 29.700 -0.337 0.000 0.774 317 E HN 0.892 nan 8.360 nan 0.000 0.506 318 H N -0.347 118.753 119.070 0.051 0.000 2.729 318 H HA 0.246 4.803 4.556 0.001 0.000 0.263 318 H C 0.210 175.596 175.328 0.097 0.000 0.961 318 H CA -0.566 55.533 56.048 0.086 0.000 1.217 318 H CB 0.734 30.544 29.762 0.080 0.000 1.447 318 H HN 0.016 nan 8.280 nan 0.000 0.496 319 L N 1.740 123.044 121.223 0.135 0.000 2.331 319 L HA 0.211 4.552 4.340 0.001 0.000 0.278 319 L C -0.676 176.198 176.870 0.007 0.000 1.106 319 L CA 0.122 54.990 54.840 0.047 0.000 0.824 319 L CB 0.684 42.724 42.059 -0.033 0.000 1.142 319 L HN 0.066 nan 8.230 nan 0.000 0.443 320 N N 4.267 122.922 118.700 -0.076 0.000 2.569 320 N HA 0.423 5.164 4.740 0.001 0.000 0.254 320 N C -1.555 173.697 175.510 -0.431 0.000 1.004 320 N CA -0.535 52.392 53.050 -0.206 0.000 0.904 320 N CB 1.153 39.522 38.487 -0.197 0.000 1.165 320 N HN 0.483 nan 8.380 nan 0.000 0.513 321 L N 3.833 124.859 121.223 -0.328 0.000 2.282 321 L HA 0.600 4.941 4.340 0.001 0.000 0.288 321 L C -1.229 175.440 176.870 -0.336 0.000 1.033 321 L CA -0.536 54.092 54.840 -0.355 0.000 0.807 321 L CB 1.192 43.069 42.059 -0.302 0.000 1.209 321 L HN 0.171 nan 8.230 nan 0.000 0.423 322 V N 6.095 125.788 119.914 -0.370 0.000 2.409 322 V HA 0.470 4.591 4.120 0.001 0.000 0.290 322 V C -0.550 175.483 176.094 -0.102 0.000 1.017 322 V CA -0.633 61.519 62.300 -0.247 0.000 0.841 322 V CB 1.721 33.335 31.823 -0.348 0.000 1.003 322 V HN 0.522 nan 8.190 nan 0.000 0.426 323 V N 4.356 124.265 119.914 -0.009 0.000 2.384 323 V HA 0.490 4.611 4.120 0.001 0.000 0.287 323 V C -0.161 175.986 176.094 0.089 0.000 1.020 323 V CA -0.623 61.727 62.300 0.083 0.000 0.850 323 V CB 1.921 33.856 31.823 0.186 0.000 0.987 323 V HN 0.781 nan 8.190 nan 0.000 0.436 324 E N 4.330 124.574 120.200 0.072 0.000 2.109 324 E HA 0.198 4.549 4.350 0.001 0.000 0.278 324 E C 0.645 177.271 176.600 0.044 0.000 0.954 324 E CA -0.413 56.018 56.400 0.051 0.000 0.779 324 E CB 1.793 31.515 29.700 0.036 0.000 1.093 324 E HN 0.784 nan 8.360 nan 0.000 0.401 325 K N 1.801 122.229 120.400 0.047 0.000 2.097 325 K HA -0.119 4.202 4.320 0.001 0.000 0.206 325 K C 0.294 176.897 176.600 0.005 0.000 1.049 325 K CA 1.199 57.496 56.287 0.016 0.000 0.933 325 K CB 0.199 32.718 32.500 0.033 0.000 0.717 325 K HN 0.075 nan 8.250 nan 0.000 0.442 326 D N 1.121 121.578 120.400 0.094 0.000 2.328 326 D HA 0.098 4.738 4.640 0.001 0.000 0.221 326 D C 0.186 176.637 176.300 0.251 0.000 1.072 326 D CA 0.281 54.408 54.000 0.211 0.000 0.850 326 D CB 0.466 41.350 40.800 0.139 0.000 0.922 326 D HN 0.402 nan 8.370 nan 0.000 0.516 327 G N 1.244 110.133 108.800 0.148 0.000 2.353 327 G HA2 0.330 4.290 3.960 0.001 0.000 0.284 327 G HA3 0.330 4.290 3.960 0.001 0.000 0.284 327 G C 0.237 175.216 174.900 0.132 0.000 1.172 327 G CA -0.539 44.625 45.100 0.106 0.000 0.854 327 G HN -0.028 nan 8.290 nan 0.000 0.485 328 D N 0.151 120.628 120.400 0.128 0.000 2.453 328 D HA 0.106 4.747 4.640 0.001 0.000 0.282 328 D C 0.468 176.795 176.300 0.045 0.000 1.222 328 D CA -0.745 53.331 54.000 0.127 0.000 1.079 328 D CB -0.271 40.605 40.800 0.127 0.000 1.128 328 D HN 0.438 nan 8.370 nan 0.000 0.568 329 H N -1.402 117.654 119.070 -0.024 0.000 3.070 329 H HA 0.084 4.641 4.556 0.001 0.000 0.313 329 H C 0.508 175.722 175.328 -0.189 0.000 0.997 329 H CA 0.091 56.082 56.048 -0.094 0.000 1.438 329 H CB -0.274 29.455 29.762 -0.055 0.000 1.455 329 H HN 0.519 nan 8.280 nan 0.000 0.575 330 C N 3.227 122.029 119.300 -0.831 0.000 4.252 330 C HA -0.291 4.170 4.460 0.001 0.000 0.285 330 C C 1.614 176.405 174.990 -0.332 0.000 1.466 330 C CA 0.426 58.980 59.018 -0.774 0.000 1.946 330 C CB -2.913 23.913 27.740 -1.523 0.000 1.366 330 C HN 1.100 nan 8.230 nan 0.000 0.783 331 C N -1.366 117.821 119.300 -0.188 0.000 4.331 331 C HA -0.209 4.252 4.460 0.001 0.000 0.293 331 C C 1.653 176.656 174.990 0.023 0.000 1.436 331 C CA 1.023 60.023 59.018 -0.030 0.000 1.993 331 C CB -2.694 25.058 27.740 0.019 0.000 1.266 331 C HN 0.828 nan 8.230 nan 0.000 0.795 332 H N 1.432 120.563 119.070 0.101 0.000 2.457 332 H HA -0.104 4.453 4.556 0.001 0.000 0.297 332 H C 1.975 177.354 175.328 0.086 0.000 1.092 332 H CA 1.961 58.070 56.048 0.102 0.000 1.309 332 H CB -0.133 29.669 29.762 0.067 0.000 1.382 332 H HN 0.903 nan 8.280 nan 0.000 0.535 333 N N 1.110 119.920 118.700 0.183 0.000 2.515 333 N HA -0.082 4.658 4.740 0.001 0.000 0.185 333 N C 1.379 176.950 175.510 0.102 0.000 1.109 333 N CA 0.337 53.465 53.050 0.130 0.000 0.903 333 N CB -0.540 38.008 38.487 0.102 0.000 0.969 333 N HN 0.345 nan 8.380 nan 0.000 0.450 334 L N -0.657 120.626 121.223 0.099 0.000 2.607 334 L HA 0.296 4.636 4.340 0.001 0.000 0.228 334 L C 1.251 178.161 176.870 0.066 0.000 1.123 334 L CA 0.136 55.020 54.840 0.073 0.000 0.890 334 L CB -0.633 41.461 42.059 0.059 0.000 1.103 334 L HN 0.326 nan 8.230 nan 0.000 0.468 335 G N 1.025 109.877 108.800 0.087 0.000 2.593 335 G HA2 -0.334 3.627 3.960 0.001 0.000 0.237 335 G HA3 -0.334 3.627 3.960 0.001 0.000 0.237 335 G C 0.383 175.320 174.900 0.061 0.000 1.312 335 G CA 0.124 45.268 45.100 0.073 0.000 0.896 335 G HN 0.131 nan 8.290 nan 0.000 0.574 336 I N 0.738 121.328 120.570 0.032 0.000 3.059 336 I HA 0.070 4.240 4.170 0.001 0.000 0.270 336 I C 2.829 178.930 176.117 -0.025 0.000 1.238 336 I CA 0.950 62.254 61.300 0.006 0.000 1.478 336 I CB -0.213 37.783 38.000 -0.005 0.000 1.097 336 I HN 0.560 nan 8.210 nan 0.000 0.455 337 R N 1.068 121.560 120.500 -0.013 0.000 2.083 337 R HA -0.163 4.178 4.340 0.001 0.000 0.237 337 R C -0.506 175.766 176.300 -0.047 0.000 1.137 337 R CA 1.941 58.026 56.100 -0.023 0.000 0.951 337 R CB -1.641 28.656 30.300 -0.005 0.000 0.851 337 R HN 0.348 nan 8.270 nan 0.000 0.434 338 P HA -0.166 nan 4.420 nan 0.000 0.217 338 P C 0.621 177.787 177.300 -0.222 0.000 1.148 338 P CA 1.405 64.448 63.100 -0.094 0.000 0.828 338 P CB -0.030 31.626 31.700 -0.073 0.000 0.783 339 R N -0.717 119.634 120.500 -0.248 0.000 2.075 339 R HA -0.032 4.309 4.340 0.001 0.000 0.232 339 R C 2.365 178.523 176.300 -0.236 0.000 1.126 339 R CA 1.107 57.003 56.100 -0.340 0.000 0.963 339 R CB -1.193 28.955 30.300 -0.253 0.000 0.858 339 R HN 0.260 nan 8.270 nan 0.000 0.435 340 L N 0.934 122.069 121.223 -0.146 0.000 2.012 340 L HA -0.149 4.192 4.340 0.001 0.000 0.210 340 L C 1.284 178.094 176.870 -0.100 0.000 1.073 340 L CA 1.067 55.843 54.840 -0.107 0.000 0.748 340 L CB -0.577 41.440 42.059 -0.071 0.000 0.891 340 L HN 0.182 nan 8.230 nan 0.000 0.431 344 D N -0.594 119.815 120.400 0.015 0.000 2.178 344 D HA -0.097 4.544 4.640 0.001 0.000 0.202 344 D C 1.363 177.767 176.300 0.173 0.000 0.974 344 D CA 1.326 55.365 54.000 0.064 0.000 0.841 344 D CB -0.233 40.580 40.800 0.021 0.000 0.953 344 D HN 0.686 nan 8.370 nan 0.000 0.478 345 W N 1.334 122.603 121.300 -0.051 0.000 2.381 345 W HA -0.060 4.600 4.660 0.001 0.000 0.301 345 W C 1.960 178.468 176.519 -0.018 0.000 1.205 345 W CA 0.898 58.223 57.345 -0.034 0.000 1.285 345 W CB -0.329 29.040 29.460 -0.152 0.000 1.133 345 W HN -0.118 nan 8.180 nan 0.000 0.521 346 L N -0.379 120.944 121.223 0.168 0.000 2.042 346 L HA -0.272 4.068 4.340 0.001 0.000 0.210 346 L C 2.480 179.310 176.870 -0.065 0.000 1.076 346 L CA 1.892 56.732 54.840 0.000 0.000 0.749 346 L CB -1.320 40.800 42.059 0.103 0.000 0.893 346 L HN 0.123 nan 8.230 nan 0.000 0.432 347 Y N 1.131 121.379 120.300 -0.087 0.000 2.128 347 Y HA -0.339 4.212 4.550 0.001 0.000 0.284 347 Y C 2.301 178.125 175.900 -0.127 0.000 1.154 347 Y CA 1.949 60.000 58.100 -0.082 0.000 1.149 347 Y CB -0.271 38.161 38.460 -0.047 0.000 0.976 347 Y HN 0.217 nan 8.280 nan 0.000 0.505 348 D N -0.215 120.165 120.400 -0.034 0.000 2.126 348 D HA -0.224 4.417 4.640 0.001 0.000 0.190 348 D C 2.374 178.474 176.300 -0.333 0.000 1.001 348 D CA 2.175 56.068 54.000 -0.178 0.000 0.841 348 D CB -0.629 40.085 40.800 -0.143 0.000 0.949 348 D HN 0.335 nan 8.370 nan 0.000 0.446 349 V N 0.435 120.070 119.914 -0.464 0.000 2.270 349 V HA -0.174 3.947 4.120 0.001 0.000 0.245 349 V C 2.511 178.426 176.094 -0.298 0.000 1.043 349 V CA 1.291 63.325 62.300 -0.443 0.000 1.014 349 V CB -0.360 31.062 31.823 -0.668 0.000 0.645 349 V HN 0.177 nan 8.190 nan 0.000 0.447 350 L N -1.148 119.911 121.223 -0.273 0.000 2.298 350 L HA 0.062 4.403 4.340 0.001 0.000 0.209 350 L C 2.093 178.835 176.870 -0.214 0.000 1.084 350 L CA 0.437 55.162 54.840 -0.190 0.000 0.816 350 L CB -0.168 41.821 42.059 -0.116 0.000 0.967 350 L HN 0.168 nan 8.230 nan 0.000 0.460 351 V N -0.633 119.073 119.914 -0.346 0.000 2.690 351 V HA 0.153 4.273 4.120 0.001 0.000 0.240 351 V C 2.397 178.217 176.094 -0.457 0.000 1.078 351 V CA 1.209 63.264 62.300 -0.408 0.000 1.102 351 V CB 0.049 31.533 31.823 -0.566 0.000 0.800 351 V HN 0.294 nan 8.190 nan 0.000 0.479 352 A N -0.167 122.286 122.820 -0.612 0.000 2.021 352 A HA 0.354 4.675 4.320 0.001 0.000 0.216 352 A C 2.047 179.496 177.584 -0.225 0.000 1.163 352 A CA 1.341 53.132 52.037 -0.409 0.000 0.676 352 A CB -0.493 18.289 19.000 -0.364 0.000 0.818 352 A HN 1.314 nan 8.150 nan 0.000 0.453 353 G N -0.614 108.054 108.800 -0.220 0.000 2.143 353 G HA2 -0.301 3.660 3.960 0.001 0.000 0.249 353 G HA3 -0.301 3.660 3.960 0.001 0.000 0.249 353 G C 0.234 175.061 174.900 -0.120 0.000 0.981 353 G CA 0.595 45.606 45.100 -0.149 0.000 0.665 353 G HN 0.811 nan 8.290 nan 0.000 0.528 354 K N 0.632 120.952 120.400 -0.134 0.000 2.436 354 K HA 0.302 4.622 4.320 0.001 0.000 0.275 354 K C 0.201 176.747 176.600 -0.090 0.000 0.999 354 K CA -0.170 56.061 56.287 -0.093 0.000 0.980 354 K CB 0.270 32.722 32.500 -0.079 0.000 0.919 354 K HN -0.056 nan 8.250 nan 0.000 0.484 355 K N 4.030 124.402 120.400 -0.047 0.000 2.231 355 K HA 0.143 4.464 4.320 0.001 0.000 0.275 355 K C -0.799 175.800 176.600 -0.001 0.000 1.105 355 K CA -0.392 55.880 56.287 -0.024 0.000 0.931 355 K CB 0.811 33.307 32.500 -0.006 0.000 1.296 355 K HN 0.334 nan 8.250 nan 0.000 0.446 356 V N 2.301 122.215 119.914 -0.001 0.000 2.521 356 V HA 0.088 4.208 4.120 0.001 0.000 0.286 356 V C 0.886 177.048 176.094 0.113 0.000 1.034 356 V CA -0.869 61.469 62.300 0.064 0.000 1.045 356 V CB 0.617 32.495 31.823 0.091 0.000 0.974 356 V HN 0.688 nan 8.190 nan 0.000 0.480 357 A N 8.761 131.643 122.820 0.103 0.000 2.492 357 A HA 0.428 4.748 4.320 0.001 0.000 0.254 357 A C -1.680 175.969 177.584 0.108 0.000 1.091 357 A CA -1.014 51.074 52.037 0.085 0.000 0.768 357 A CB -0.334 18.705 19.000 0.065 0.000 1.028 357 A HN 0.727 nan 8.150 nan 0.000 0.498 358 P HA 0.213 nan 4.420 nan 0.000 0.267 358 P C -0.167 177.157 177.300 0.039 0.000 1.205 358 P CA 0.360 63.502 63.100 0.070 0.000 0.765 358 P CB 0.818 32.540 31.700 0.037 0.000 0.828 362 G N 3.215 112.061 108.800 0.078 0.000 2.143 362 G HA2 -0.250 3.711 3.960 0.001 0.000 0.248 362 G HA3 -0.250 3.711 3.960 0.001 0.000 0.248 362 G C -0.740 174.290 174.900 0.216 0.000 0.991 362 G CA 0.479 45.643 45.100 0.107 0.000 0.689 362 G HN 0.469 nan 8.290 nan 0.000 0.522 363 W N 1.398 122.667 121.300 -0.050 0.000 2.998 363 W HA 0.512 5.173 4.660 0.001 0.000 0.335 363 W C -1.859 174.630 176.519 -0.049 0.000 1.110 363 W CA -1.131 56.180 57.345 -0.056 0.000 1.230 363 W CB 1.779 31.192 29.460 -0.078 0.000 1.405 363 W HN 0.133 nan 8.180 nan 0.000 0.493 364 P HA 0.395 nan 4.420 nan 0.000 0.277 364 P C -1.075 175.821 177.300 -0.672 0.000 1.276 364 P CA -0.307 62.017 63.100 -1.293 0.000 0.788 364 P CB 1.401 32.522 31.700 -0.965 0.000 1.114 365 L N -0.698 120.101 121.223 -0.708 0.000 2.309 365 L HA 0.703 5.044 4.340 0.001 0.000 0.282 365 L C 0.789 177.516 176.870 -0.238 0.000 1.036 365 L CA -0.076 54.567 54.840 -0.329 0.000 0.806 365 L CB 0.946 42.866 42.059 -0.232 0.000 1.220 365 L HN 0.784 nan 8.230 nan 0.000 0.429 366 E N 0.000 120.110 120.200 -0.149 0.000 2.725 366 E HA 0.000 4.351 4.350 0.001 0.000 0.291 366 E CA 0.000 nan 56.400 nan 0.000 0.976 366 E CB 0.000 nan 29.700 nan 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440