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 2pmb_1_D DATA FIRST_RESID 5 DATA SEQUENCE SLIIQVSPXX SXDLLSQLEV ERLKKTXXSD LYQLYRNCSL AVLNSXXXTD DATA SEQUENCE NSKELLDKYK NFDITVXRRE RGIKLELANP PEHAFVDGQI IKGIQEHLFS DATA SEQUENCE VLRDIVYVNX HLAXXXXXXX XNATHITNLV FGILRNAGAL IPGATPNLVV DATA SEQUENCE CWGGHSINEV EYQYTREVGH ELGLRELNIC TGCGPGAXEG PXKGAAVGHA DATA SEQUENCE KQRYSEYRYL GLTEPSIIAA EPPNPIVNEL VIXPDIEKRL EAFVRXAHGI DATA SEQUENCE IIFPGGPGTA EELLYILGIX XHPENADQPX PIVLTGPKQS EAYFRSLDKF DATA SEQUENCE ITDTLGEAAR KHYSIAIDNP AEAARIXSNA XPLVRQHRKD KEDAYSFNWS DATA SEQUENCE LKIEPEFQLP FEPNHESXAN LDLHLNQRPE VLAANLRRAF SGVVAGNVKA DATA SEQUENCE EGIREIERHG PFEXHGDPVL XKKXDQLLND FVAQNRXKLP GGSAYEPCYK DATA SEQUENCE IV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.610 174.600 0.016 0.000 1.055 5 S CA 0.000 58.208 58.200 0.013 0.000 1.107 5 S CB 0.000 63.202 63.200 0.004 0.000 0.593 6 L N 2.538 123.776 121.223 0.025 0.000 2.617 6 L HA 0.352 4.692 4.340 0.001 0.000 0.282 6 L C -0.722 176.173 176.870 0.042 0.000 1.174 6 L CA 0.404 55.261 54.840 0.029 0.000 1.016 6 L CB -0.905 41.171 42.059 0.027 0.000 1.337 6 L HN 0.572 nan 8.230 nan 0.000 0.460 7 I N 5.926 126.516 120.570 0.033 0.000 2.505 7 I HA 0.094 4.264 4.170 0.001 0.000 0.287 7 I C -0.069 176.087 176.117 0.066 0.000 1.104 7 I CA 0.231 61.554 61.300 0.039 0.000 1.387 7 I CB 0.149 38.164 38.000 0.026 0.000 1.404 7 I HN 0.354 nan 8.210 nan 0.000 0.528 8 I N 6.713 127.339 120.570 0.094 0.000 2.378 8 I HA 0.279 4.449 4.170 0.001 0.000 0.291 8 I C 0.003 176.172 176.117 0.087 0.000 0.992 8 I CA -0.670 60.704 61.300 0.123 0.000 1.154 8 I CB 1.353 39.486 38.000 0.221 0.000 1.315 8 I HN 0.513 nan 8.210 nan 0.000 0.448 9 Q N 4.880 124.727 119.800 0.079 0.000 2.256 9 Q HA 0.464 4.805 4.340 0.001 0.000 0.254 9 Q C -0.736 175.311 176.000 0.080 0.000 0.916 9 Q CA -0.549 55.297 55.803 0.071 0.000 0.932 9 Q CB 2.859 31.636 28.738 0.065 0.000 1.207 9 Q HN 0.369 nan 8.270 nan 0.000 0.426 10 V N 2.393 122.361 119.914 0.090 0.000 2.357 10 V HA 0.216 4.337 4.120 0.001 0.000 0.284 10 V C 0.042 176.275 176.094 0.232 0.000 1.018 10 V CA -0.464 61.911 62.300 0.125 0.000 0.841 10 V CB 1.624 33.482 31.823 0.059 0.000 0.991 10 V HN 0.705 nan 8.190 nan 0.000 0.437 11 S N 7.113 122.930 115.700 0.194 0.000 2.601 11 S HA 0.501 4.971 4.470 0.001 0.000 0.271 11 S C -1.959 172.716 174.600 0.125 0.000 1.305 11 S CA -0.686 57.603 58.200 0.148 0.000 1.022 11 S CB 1.224 64.465 63.200 0.068 0.000 0.940 11 S HN 0.711 nan 8.310 nan 0.000 0.525 18 L N 1.047 122.268 121.223 -0.003 0.000 2.514 18 L HA 0.156 4.496 4.340 0.001 0.000 0.280 18 L C 0.127 177.009 176.870 0.020 0.000 1.223 18 L CA 0.363 55.207 54.840 0.007 0.000 0.864 18 L CB 0.011 42.072 42.059 0.003 0.000 1.118 18 L HN 0.152 nan 8.230 nan 0.000 0.494 19 L N 2.191 123.429 121.223 0.024 0.000 2.342 19 L HA 0.439 4.779 4.340 0.001 0.000 0.271 19 L C 0.354 177.234 176.870 0.016 0.000 1.008 19 L CA -0.599 54.257 54.840 0.025 0.000 0.818 19 L CB 2.080 44.157 42.059 0.030 0.000 1.296 19 L HN 0.709 nan 8.230 nan 0.000 0.427 20 S N 0.169 115.876 115.700 0.012 0.000 2.645 20 S HA 0.102 4.572 4.470 0.001 0.000 0.266 20 S C 0.559 175.160 174.600 0.001 0.000 1.258 20 S CA -0.389 57.814 58.200 0.005 0.000 0.990 20 S CB 1.694 64.895 63.200 0.002 0.000 0.967 20 S HN 0.651 nan 8.310 nan 0.000 0.556 21 Q N 0.081 119.880 119.800 -0.002 0.000 2.124 21 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 21 Q C 1.797 177.791 176.000 -0.010 0.000 0.977 21 Q CA 1.845 57.645 55.803 -0.006 0.000 0.850 21 Q CB -0.836 27.898 28.738 -0.006 0.000 0.901 21 Q HN 0.801 nan 8.270 nan 0.000 0.429 22 L N 0.551 121.767 121.223 -0.011 0.000 2.083 22 L HA -0.137 4.204 4.340 0.001 0.000 0.209 22 L C 1.610 178.469 176.870 -0.018 0.000 1.083 22 L CA 2.023 56.854 54.840 -0.015 0.000 0.752 22 L CB -0.437 41.611 42.059 -0.018 0.000 0.899 22 L HN 0.248 nan 8.230 nan 0.000 0.433 23 E N -1.262 118.929 120.200 -0.015 0.000 2.268 23 E HA -0.117 4.233 4.350 0.001 0.000 0.195 23 E C 1.967 178.551 176.600 -0.026 0.000 0.995 23 E CA 0.973 57.364 56.400 -0.016 0.000 0.836 23 E CB 0.130 29.829 29.700 -0.001 0.000 0.763 23 E HN 0.415 nan 8.360 nan 0.000 0.491 24 V N 1.158 121.056 119.914 -0.026 0.000 3.523 24 V HA -0.085 4.035 4.120 0.001 0.000 0.255 24 V C 1.936 178.009 176.094 -0.034 0.000 1.226 24 V CA 0.802 63.079 62.300 -0.039 0.000 1.092 24 V CB 0.248 32.056 31.823 -0.025 0.000 0.817 24 V HN 0.283 nan 8.190 nan 0.000 0.458 25 E N 0.931 121.117 120.200 -0.023 0.000 2.208 25 E HA -0.186 4.164 4.350 0.001 0.000 0.193 25 E C 1.880 178.472 176.600 -0.013 0.000 0.988 25 E CA 0.671 57.060 56.400 -0.019 0.000 0.828 25 E CB -0.275 29.415 29.700 -0.016 0.000 0.763 25 E HN 0.568 nan 8.360 nan 0.000 0.478 26 R N 0.530 121.025 120.500 -0.008 0.000 2.237 26 R HA 0.007 4.347 4.340 0.001 0.000 0.219 26 R C 1.159 177.483 176.300 0.040 0.000 1.080 26 R CA 0.614 56.720 56.100 0.011 0.000 0.995 26 R CB -0.277 30.029 30.300 0.010 0.000 0.875 26 R HN 0.159 nan 8.270 nan 0.000 0.462 27 L N 1.289 122.527 121.223 0.024 0.000 2.685 27 L HA 0.145 4.485 4.340 0.001 0.000 0.233 27 L C 0.095 177.019 176.870 0.091 0.000 1.173 27 L CA 0.439 55.333 54.840 0.090 0.000 0.961 27 L CB -0.088 41.924 42.059 -0.078 0.000 1.217 27 L HN -0.081 nan 8.230 nan 0.000 0.478 28 K N 0.820 121.209 120.400 -0.018 0.000 2.270 28 K HA 0.111 4.431 4.320 0.001 0.000 0.276 28 K C 0.410 176.826 176.600 -0.306 0.000 1.023 28 K CA -0.368 55.834 56.287 -0.143 0.000 0.955 28 K CB 0.772 33.215 32.500 -0.094 0.000 0.975 28 K HN -0.092 nan 8.250 nan 0.000 0.471 29 K N 2.910 122.943 120.400 -0.612 0.000 2.351 29 K HA -0.018 4.303 4.320 0.001 0.000 0.287 29 K C -0.489 175.969 176.600 -0.236 0.000 1.068 29 K CA 0.276 56.179 56.287 -0.640 0.000 0.998 29 K CB -0.043 32.049 32.500 -0.680 0.000 0.968 29 K HN 0.673 nan 8.250 nan 0.000 0.464 34 D N 2.795 123.255 120.400 0.101 0.000 2.224 34 D HA -0.026 4.614 4.640 0.001 0.000 0.205 34 D C 1.863 178.223 176.300 0.101 0.000 0.965 34 D CA 0.662 54.718 54.000 0.094 0.000 0.852 34 D CB 0.154 40.994 40.800 0.066 0.000 0.947 34 D HN 0.487 nan 8.370 nan 0.000 0.494 35 L N 0.091 121.379 121.223 0.108 0.000 2.046 35 L HA -0.178 4.163 4.340 0.001 0.000 0.208 35 L C 2.215 179.182 176.870 0.162 0.000 1.077 35 L CA 1.472 56.380 54.840 0.112 0.000 0.747 35 L CB -0.755 41.356 42.059 0.088 0.000 0.896 35 L HN 0.056 nan 8.230 nan 0.000 0.432 36 Y N -0.724 119.634 120.300 0.095 0.000 2.165 36 Y HA -0.300 4.251 4.550 0.001 0.000 0.286 36 Y C 2.590 178.584 175.900 0.158 0.000 1.155 36 Y CA 1.894 60.081 58.100 0.144 0.000 1.164 36 Y CB -0.042 38.478 38.460 0.100 0.000 0.978 36 Y HN 0.250 nan 8.280 nan 0.000 0.513 37 Q N 0.207 120.009 119.800 0.003 0.000 2.084 37 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 37 Q C 2.387 178.331 176.000 -0.092 0.000 0.978 37 Q CA 1.606 57.361 55.803 -0.079 0.000 0.844 37 Q CB -0.695 28.077 28.738 0.056 0.000 0.898 37 Q HN 0.581 nan 8.270 nan 0.000 0.426 38 L N -0.043 121.171 121.223 -0.014 0.000 1.989 38 L HA -0.243 4.098 4.340 0.001 0.000 0.211 38 L C 2.360 179.227 176.870 -0.006 0.000 1.071 38 L CA 1.867 56.710 54.840 0.005 0.000 0.749 38 L CB -0.791 41.297 42.059 0.049 0.000 0.890 38 L HN 0.225 nan 8.230 nan 0.000 0.431 39 Y N 0.309 120.540 120.300 -0.115 0.000 2.097 39 Y HA -0.303 4.248 4.550 0.001 0.000 0.282 39 Y C 2.863 178.665 175.900 -0.163 0.000 1.152 39 Y CA 2.217 60.248 58.100 -0.115 0.000 1.136 39 Y CB -0.477 37.938 38.460 -0.075 0.000 0.975 39 Y HN 0.182 nan 8.280 nan 0.000 0.498 40 R N 0.238 120.426 120.500 -0.519 0.000 2.113 40 R HA -0.240 4.101 4.340 0.001 0.000 0.244 40 R C 1.826 178.002 176.300 -0.207 0.000 1.142 40 R CA 2.182 58.016 56.100 -0.444 0.000 0.953 40 R CB -0.398 29.567 30.300 -0.558 0.000 0.860 40 R HN 0.405 nan 8.270 nan 0.000 0.438 41 N N 0.226 118.822 118.700 -0.173 0.000 2.142 41 N HA -0.119 4.621 4.740 0.001 0.000 0.186 41 N C 1.899 177.325 175.510 -0.140 0.000 1.023 41 N CA 1.446 54.428 53.050 -0.114 0.000 0.852 41 N CB -0.757 37.691 38.487 -0.064 0.000 0.998 41 N HN 0.292 nan 8.380 nan 0.000 0.424 42 C N 0.407 119.621 119.300 -0.143 0.000 2.413 42 C HA -0.018 4.443 4.460 0.001 0.000 0.276 42 C C 2.879 177.754 174.990 -0.192 0.000 1.248 42 C CA 0.701 59.638 59.018 -0.136 0.000 1.742 42 C CB -1.075 26.614 27.740 -0.085 0.000 2.017 42 C HN 0.414 nan 8.230 nan 0.000 0.481 43 S N 0.692 116.217 115.700 -0.291 0.000 2.383 43 S HA -0.112 4.358 4.470 0.001 0.000 0.227 43 S C 1.701 176.116 174.600 -0.309 0.000 1.026 43 S CA 1.091 59.112 58.200 -0.299 0.000 0.981 43 S CB -0.387 62.561 63.200 -0.421 0.000 0.818 43 S HN 0.555 nan 8.310 nan 0.000 0.472 44 L N 2.190 123.172 121.223 -0.401 0.000 2.056 44 L HA 0.109 4.449 4.340 0.001 0.000 0.207 44 L C 2.339 178.951 176.870 -0.430 0.000 1.078 44 L CA 1.759 56.190 54.840 -0.682 0.000 0.749 44 L CB -1.158 40.476 42.059 -0.708 0.000 0.901 44 L HN 0.219 nan 8.230 nan 0.000 0.433 45 A N -0.846 121.820 122.820 -0.257 0.000 1.892 45 A HA -0.222 4.098 4.320 0.001 0.000 0.218 45 A C 2.340 179.843 177.584 -0.135 0.000 1.188 45 A CA 2.355 54.297 52.037 -0.158 0.000 0.631 45 A CB -1.306 17.629 19.000 -0.108 0.000 0.822 45 A HN 0.323 nan 8.150 nan 0.000 0.447 46 V N -0.345 119.485 119.914 -0.140 0.000 2.427 46 V HA -0.195 3.926 4.120 0.001 0.000 0.248 46 V C 2.424 178.463 176.094 -0.093 0.000 1.051 46 V CA 1.855 64.112 62.300 -0.071 0.000 1.048 46 V CB -0.502 31.290 31.823 -0.051 0.000 0.666 46 V HN 0.573 nan 8.190 nan 0.000 0.456 47 L N -0.216 120.877 121.223 -0.216 0.000 2.465 47 L HA -0.017 4.323 4.340 0.001 0.000 0.224 47 L C 1.429 178.145 176.870 -0.257 0.000 1.145 47 L CA 0.929 55.602 54.840 -0.278 0.000 0.834 47 L CB -0.321 41.480 42.059 -0.430 0.000 0.944 47 L HN 0.320 nan 8.230 nan 0.000 0.451 48 N N -0.930 117.666 118.700 -0.173 0.000 2.453 48 N HA 0.091 4.831 4.740 0.001 0.000 0.270 48 N C 0.114 175.699 175.510 0.125 0.000 1.195 48 N CA -0.116 52.951 53.050 0.028 0.000 0.902 48 N CB 0.372 38.831 38.487 -0.048 0.000 1.186 48 N HN 0.005 nan 8.380 nan 0.000 0.510 54 D N 1.003 121.401 120.400 -0.003 0.000 2.592 54 D HA 0.389 5.029 4.640 0.001 0.000 0.263 54 D C -0.521 175.799 176.300 0.033 0.000 1.132 54 D CA -0.717 53.294 54.000 0.018 0.000 0.996 54 D CB 1.508 42.318 40.800 0.016 0.000 1.442 54 D HN 0.091 nan 8.370 nan 0.000 0.486 55 N N -0.479 118.250 118.700 0.048 0.000 2.291 55 N HA 0.122 4.862 4.740 0.001 0.000 0.244 55 N C -0.747 174.778 175.510 0.025 0.000 1.216 55 N CA -0.497 52.576 53.050 0.038 0.000 0.879 55 N CB 0.651 39.197 38.487 0.098 0.000 1.167 55 N HN 0.172 nan 8.380 nan 0.000 0.515 56 S N 0.071 115.789 115.700 0.031 0.000 2.687 56 S HA 0.382 4.853 4.470 0.001 0.000 0.283 56 S C 0.682 175.296 174.600 0.025 0.000 1.170 56 S CA -0.569 57.649 58.200 0.030 0.000 1.008 56 S CB 1.270 64.491 63.200 0.034 0.000 1.026 56 S HN 0.211 nan 8.310 nan 0.000 0.541 57 K N 0.874 121.289 120.400 0.025 0.000 2.372 57 K HA 0.181 4.502 4.320 0.001 0.000 0.200 57 K C 0.499 177.117 176.600 0.030 0.000 1.022 57 K CA 0.086 56.388 56.287 0.025 0.000 1.125 57 K CB 0.247 32.759 32.500 0.020 0.000 0.855 57 K HN 0.564 nan 8.250 nan 0.000 0.524 58 E N 0.831 121.048 120.200 0.028 0.000 2.494 58 E HA -0.056 4.294 4.350 0.001 0.000 0.193 58 E C 1.375 177.992 176.600 0.028 0.000 1.074 58 E CA -0.076 56.339 56.400 0.024 0.000 0.867 58 E CB 0.046 29.755 29.700 0.015 0.000 0.924 58 E HN 0.229 nan 8.360 nan 0.000 0.502 59 L N 0.672 121.923 121.223 0.046 0.000 2.054 59 L HA -0.307 4.034 4.340 0.001 0.000 0.220 59 L C 2.046 179.000 176.870 0.140 0.000 1.081 59 L CA 1.606 56.501 54.840 0.092 0.000 0.780 59 L CB -0.156 41.954 42.059 0.085 0.000 0.893 59 L HN 0.243 nan 8.230 nan 0.000 0.438 60 L N -1.025 120.257 121.223 0.098 0.000 2.083 60 L HA -0.236 4.105 4.340 0.001 0.000 0.209 60 L C 1.957 178.888 176.870 0.102 0.000 1.083 60 L CA 1.260 56.168 54.840 0.113 0.000 0.752 60 L CB -0.761 41.339 42.059 0.067 0.000 0.899 60 L HN 0.306 nan 8.230 nan 0.000 0.433 61 D N -0.126 120.299 120.400 0.043 0.000 2.371 61 D HA -0.136 4.504 4.640 0.001 0.000 0.221 61 D C 1.952 178.214 176.300 -0.063 0.000 0.986 61 D CA 0.689 54.693 54.000 0.007 0.000 0.899 61 D CB 0.050 40.852 40.800 0.002 0.000 0.902 61 D HN 0.295 nan 8.370 nan 0.000 0.530 62 K N -0.062 120.246 120.400 -0.154 0.000 2.366 62 K HA -0.092 4.228 4.320 0.001 0.000 0.198 62 K C -0.017 176.196 176.600 -0.645 0.000 1.044 62 K CA 0.624 56.645 56.287 -0.444 0.000 0.973 62 K CB 0.244 32.356 32.500 -0.646 0.000 0.767 62 K HN 0.119 nan 8.250 nan 0.000 0.475 63 Y N -0.177 120.143 120.300 0.034 0.000 2.577 63 Y HA 0.252 4.802 4.550 0.001 0.000 0.307 63 Y C 0.626 176.590 175.900 0.106 0.000 0.940 63 Y CA -0.672 57.463 58.100 0.058 0.000 1.132 63 Y CB 0.724 39.185 38.460 0.001 0.000 1.184 63 Y HN -0.181 nan 8.280 nan 0.000 0.611 64 K N 0.939 121.433 120.400 0.157 0.000 2.147 64 K HA -0.150 4.170 4.320 0.001 0.000 0.205 64 K C 1.509 178.203 176.600 0.157 0.000 1.049 64 K CA 1.569 57.938 56.287 0.137 0.000 0.936 64 K CB 0.107 32.653 32.500 0.075 0.000 0.722 64 K HN 0.462 nan 8.250 nan 0.000 0.446 65 N N 0.277 119.074 118.700 0.162 0.000 2.461 65 N HA -0.115 4.625 4.740 0.001 0.000 0.188 65 N C 0.198 175.812 175.510 0.172 0.000 1.134 65 N CA -0.010 53.123 53.050 0.138 0.000 0.878 65 N CB -0.422 38.126 38.487 0.102 0.000 0.972 65 N HN 0.005 nan 8.380 nan 0.000 0.456 66 F N 1.993 122.006 119.950 0.105 0.000 2.529 66 F HA 0.229 4.756 4.527 0.001 0.000 0.365 66 F C -0.045 175.801 175.800 0.076 0.000 1.102 66 F CA 0.110 58.156 58.000 0.078 0.000 1.271 66 F CB 0.418 39.450 39.000 0.054 0.000 1.120 66 F HN -0.047 nan 8.300 nan 0.000 0.579 67 D N 5.285 125.194 120.400 -0.819 0.000 2.583 67 D HA 0.417 5.057 4.640 0.001 0.000 0.248 67 D C -1.371 174.406 176.300 -0.872 0.000 1.209 67 D CA -0.420 53.196 54.000 -0.640 0.000 0.848 67 D CB 2.676 43.398 40.800 -0.131 0.000 1.431 67 D HN 0.582 nan 8.370 nan 0.000 0.436 68 I N 0.453 120.833 120.570 -0.316 0.000 2.499 68 I HA 0.293 4.463 4.170 0.001 0.000 0.288 68 I C -1.201 175.002 176.117 0.143 0.000 1.048 68 I CA -0.105 61.114 61.300 -0.136 0.000 1.062 68 I CB 1.742 39.680 38.000 -0.103 0.000 1.238 68 I HN 0.130 nan 8.210 nan 0.000 0.426 69 T N 6.504 121.102 114.554 0.074 0.000 2.758 69 T HA 0.467 4.817 4.350 0.001 0.000 0.285 69 T C 0.090 174.858 174.700 0.112 0.000 0.981 69 T CA -0.372 61.783 62.100 0.091 0.000 0.965 69 T CB 1.560 70.440 68.868 0.021 0.000 0.927 69 T HN 0.291 nan 8.240 nan 0.000 0.448 73 R N 1.176 121.694 120.500 0.030 0.000 3.236 73 R HA 0.238 4.578 4.340 0.001 0.000 0.234 73 R C 1.109 177.417 176.300 0.014 0.000 1.541 73 R CA -0.657 55.457 56.100 0.022 0.000 1.038 73 R CB 0.247 30.564 30.300 0.029 0.000 1.587 73 R HN 0.644 nan 8.270 nan 0.000 0.515 74 E N 1.187 121.393 120.200 0.010 0.000 2.150 74 E HA -0.148 4.202 4.350 0.001 0.000 0.193 74 E C 0.455 177.053 176.600 -0.003 0.000 0.985 74 E CA 1.319 57.721 56.400 0.003 0.000 0.814 74 E CB 0.081 29.782 29.700 0.003 0.000 0.752 74 E HN 0.338 nan 8.360 nan 0.000 0.466 75 R N 0.775 121.271 120.500 -0.006 0.000 2.696 75 R HA 0.348 4.688 4.340 0.001 0.000 0.355 75 R C 0.394 176.677 176.300 -0.028 0.000 1.138 75 R CA 0.226 56.314 56.100 -0.020 0.000 1.059 75 R CB 1.057 31.342 30.300 -0.026 0.000 1.380 75 R HN 0.329 nan 8.270 nan 0.000 0.578 76 G N 1.066 109.860 108.800 -0.011 0.000 2.445 76 G HA2 -0.210 3.750 3.960 0.001 0.000 0.212 76 G HA3 -0.210 3.750 3.960 0.001 0.000 0.212 76 G C -0.679 174.239 174.900 0.030 0.000 1.217 76 G CA -0.977 44.120 45.100 -0.004 0.000 1.002 76 G HN 0.045 nan 8.290 nan 0.000 0.574 77 I N 2.092 122.699 120.570 0.061 0.000 2.471 77 I HA 0.287 4.457 4.170 0.001 0.000 0.286 77 I C 0.904 177.147 176.117 0.211 0.000 1.079 77 I CA 0.211 61.606 61.300 0.158 0.000 1.398 77 I CB 0.715 38.881 38.000 0.277 0.000 1.403 77 I HN 0.386 nan 8.210 nan 0.000 0.530 78 K N 6.907 127.415 120.400 0.180 0.000 2.156 78 K HA 0.666 4.987 4.320 0.001 0.000 0.250 78 K C -0.885 175.825 176.600 0.183 0.000 0.955 78 K CA -0.884 55.525 56.287 0.203 0.000 0.855 78 K CB 2.204 34.777 32.500 0.120 0.000 1.101 78 K HN 0.386 nan 8.250 nan 0.000 0.434 79 L N 1.642 122.960 121.223 0.160 0.000 2.313 79 L HA 0.322 4.662 4.340 0.001 0.000 0.283 79 L C -0.000 176.904 176.870 0.058 0.000 1.013 79 L CA -0.616 54.268 54.840 0.074 0.000 0.816 79 L CB 1.578 43.614 42.059 -0.039 0.000 1.236 79 L HN 0.637 nan 8.230 nan 0.000 0.419 80 E N 4.763 124.991 120.200 0.045 0.000 2.115 80 E HA 0.418 4.768 4.350 0.001 0.000 0.282 80 E C -1.264 175.331 176.600 -0.008 0.000 0.987 80 E CA -0.597 55.818 56.400 0.026 0.000 0.797 80 E CB 0.860 30.572 29.700 0.019 0.000 1.086 80 E HN 0.498 nan 8.360 nan 0.000 0.397 81 L N 3.611 124.837 121.223 0.005 0.000 2.275 81 L HA 0.567 4.908 4.340 0.001 0.000 0.288 81 L C -0.004 176.846 176.870 -0.034 0.000 1.046 81 L CA -0.918 53.908 54.840 -0.023 0.000 0.805 81 L CB 1.494 43.623 42.059 0.116 0.000 1.193 81 L HN 0.536 nan 8.230 nan 0.000 0.426 82 A N 3.582 126.298 122.820 -0.174 0.000 2.249 82 A HA 0.448 4.768 4.320 0.001 0.000 0.314 82 A C 0.194 177.779 177.584 0.001 0.000 1.290 82 A CA -0.590 51.392 52.037 -0.091 0.000 0.893 82 A CB 0.138 19.061 19.000 -0.129 0.000 1.165 82 A HN 0.881 nan 8.150 nan 0.000 0.530 83 N N 0.719 119.487 118.700 0.114 0.000 2.696 83 N HA -0.110 4.630 4.740 0.001 0.000 0.256 83 N C -2.648 173.075 175.510 0.356 0.000 1.031 83 N CA 0.918 54.090 53.050 0.203 0.000 0.730 83 N CB -1.600 36.995 38.487 0.181 0.000 0.894 83 N HN 0.546 nan 8.380 nan 0.000 0.544 84 P HA 0.287 nan 4.420 nan 0.000 0.274 84 P C -2.406 174.937 177.300 0.073 0.000 1.231 84 P CA -1.128 62.130 63.100 0.262 0.000 0.790 84 P CB 0.075 31.945 31.700 0.285 0.000 0.951 85 P HA -0.020 nan 4.420 nan 0.000 0.261 85 P C 0.929 178.126 177.300 -0.171 0.000 1.183 85 P CA 0.420 63.273 63.100 -0.412 0.000 0.761 85 P CB 0.105 31.251 31.700 -0.924 0.000 0.785 86 E N 2.924 123.094 120.200 -0.051 0.000 2.427 86 E HA -0.177 4.174 4.350 0.001 0.000 0.196 86 E C 0.856 177.579 176.600 0.206 0.000 1.028 86 E CA 0.504 56.980 56.400 0.125 0.000 0.864 86 E CB -0.480 29.214 29.700 -0.010 0.000 0.813 86 E HN 0.620 nan 8.360 nan 0.000 0.514 87 H N -0.585 118.596 119.070 0.184 0.000 2.543 87 H HA 0.383 4.940 4.556 0.000 0.000 0.269 87 H C 1.270 176.646 175.328 0.080 0.000 1.005 87 H CA 0.448 56.570 56.048 0.124 0.000 1.146 87 H CB 0.238 30.044 29.762 0.073 0.000 1.353 87 H HN 0.255 nan 8.280 nan 0.000 0.595 88 A N 0.727 123.528 122.820 -0.031 0.000 2.238 88 A HA 0.190 4.510 4.320 0.001 0.000 0.208 88 A C -0.002 177.442 177.584 -0.234 0.000 1.177 88 A CA -0.201 51.743 52.037 -0.154 0.000 0.804 88 A CB -0.388 18.412 19.000 -0.333 0.000 0.823 88 A HN 0.206 nan 8.150 nan 0.000 0.482 89 F N -1.271 118.668 119.950 -0.018 0.000 2.480 89 F HA 0.537 5.065 4.527 0.000 0.000 0.329 89 F C -0.119 175.691 175.800 0.016 0.000 1.091 89 F CA -0.825 57.173 58.000 -0.002 0.000 0.972 89 F CB 2.155 41.153 39.000 -0.004 0.000 1.150 89 F HN -0.242 nan 8.300 nan 0.000 0.467 90 V N 2.403 122.429 119.914 0.187 0.000 2.407 90 V HA 0.232 4.352 4.120 0.001 0.000 0.291 90 V C -0.882 175.289 176.094 0.128 0.000 1.018 90 V CA -1.037 61.341 62.300 0.130 0.000 0.842 90 V CB 1.173 33.041 31.823 0.075 0.000 0.996 90 V HN 0.800 nan 8.190 nan 0.000 0.426 91 D N 4.522 124.986 120.400 0.106 0.000 2.686 91 D HA -0.189 4.451 4.640 0.001 0.000 0.235 91 D C 1.319 177.678 176.300 0.098 0.000 1.160 91 D CA 1.760 55.806 54.000 0.078 0.000 0.645 91 D CB -1.049 39.785 40.800 0.057 0.000 1.039 91 D HN 1.401 nan 8.370 nan 0.000 0.423 92 G N -0.821 108.061 108.800 0.137 0.000 2.148 92 G HA2 -0.320 3.640 3.960 0.001 0.000 0.254 92 G HA3 -0.320 3.640 3.960 0.001 0.000 0.254 92 G C 0.003 175.120 174.900 0.362 0.000 0.981 92 G CA 0.297 45.486 45.100 0.148 0.000 0.670 92 G HN 0.429 nan 8.290 nan 0.000 0.528 93 Q N -0.437 119.578 119.800 0.359 0.000 2.337 93 Q HA 0.544 4.884 4.340 0.001 0.000 0.270 93 Q C 0.406 176.431 176.000 0.041 0.000 1.043 93 Q CA -0.822 55.113 55.803 0.221 0.000 0.794 93 Q CB 1.981 30.782 28.738 0.104 0.000 1.281 93 Q HN 0.407 nan 8.270 nan 0.000 0.446 94 I N 2.731 123.161 120.570 -0.234 0.000 2.668 94 I HA -0.029 4.141 4.170 0.001 0.000 0.285 94 I C 0.796 176.794 176.117 -0.198 0.000 1.168 94 I CA 0.069 61.093 61.300 -0.460 0.000 1.424 94 I CB 0.231 37.920 38.000 -0.518 0.000 1.377 94 I HN 0.440 nan 8.210 nan 0.000 0.560 95 I N 7.581 128.048 120.570 -0.172 0.000 2.826 95 I HA -0.135 4.035 4.170 0.001 0.000 0.295 95 I C 1.509 177.566 176.117 -0.100 0.000 1.213 95 I CA 0.490 61.734 61.300 -0.094 0.000 1.436 95 I CB 0.147 38.102 38.000 -0.075 0.000 1.348 95 I HN 0.666 nan 8.210 nan 0.000 0.570 96 K N 4.517 124.880 120.400 -0.062 0.000 2.209 96 K HA -0.113 4.207 4.320 0.001 0.000 0.204 96 K C 2.009 178.560 176.600 -0.081 0.000 1.048 96 K CA 1.278 57.535 56.287 -0.049 0.000 0.940 96 K CB -0.167 32.321 32.500 -0.020 0.000 0.729 96 K HN 0.942 nan 8.250 nan 0.000 0.451 97 G N 1.376 110.102 108.800 -0.124 0.000 2.418 97 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 97 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 97 G C 1.463 176.058 174.900 -0.508 0.000 1.158 97 G CA 0.625 45.569 45.100 -0.260 0.000 0.771 97 G HN 0.148 nan 8.290 nan 0.000 0.545 98 I N 0.115 120.490 120.570 -0.326 0.000 2.252 98 I HA -0.192 3.979 4.170 0.001 0.000 0.245 98 I C 3.002 179.035 176.117 -0.141 0.000 1.102 98 I CA 0.985 62.140 61.300 -0.243 0.000 1.385 98 I CB -0.310 37.592 38.000 -0.163 0.000 1.064 98 I HN 0.229 nan 8.210 nan 0.000 0.414 99 Q N 0.666 120.404 119.800 -0.103 0.000 2.077 99 Q HA -0.268 4.073 4.340 0.001 0.000 0.206 99 Q C 2.137 178.220 176.000 0.139 0.000 0.989 99 Q CA 1.847 57.653 55.803 0.005 0.000 0.853 99 Q CB -0.179 28.594 28.738 0.058 0.000 0.907 99 Q HN 0.552 nan 8.270 nan 0.000 0.418 100 E N -0.274 119.987 120.200 0.102 0.000 2.077 100 E HA -0.204 4.146 4.350 0.001 0.000 0.193 100 E C 1.849 178.595 176.600 0.244 0.000 0.989 100 E CA 1.038 57.550 56.400 0.187 0.000 0.800 100 E CB -0.210 29.536 29.700 0.077 0.000 0.746 100 E HN 0.599 nan 8.360 nan 0.000 0.452 101 H N 0.571 119.677 119.070 0.061 0.000 2.387 101 H HA -0.069 4.488 4.556 0.001 0.000 0.299 101 H C 2.394 177.712 175.328 -0.017 0.000 1.090 101 H CA 0.539 56.600 56.048 0.021 0.000 1.332 101 H CB 0.027 29.784 29.762 -0.008 0.000 1.386 101 H HN 0.077 nan 8.280 nan 0.000 0.516 102 L N -0.085 121.161 121.223 0.039 0.000 2.043 102 L HA -0.232 4.108 4.340 0.001 0.000 0.212 102 L C 1.926 178.684 176.870 -0.187 0.000 1.075 102 L CA 1.266 56.011 54.840 -0.158 0.000 0.752 102 L CB -0.369 41.485 42.059 -0.342 0.000 0.891 102 L HN 0.241 nan 8.230 nan 0.000 0.432 103 F N -0.813 119.194 119.950 0.094 0.000 2.293 103 F HA -0.102 4.426 4.527 0.001 0.000 0.297 103 F C 2.671 178.523 175.800 0.087 0.000 1.089 103 F CA 0.913 58.968 58.000 0.091 0.000 1.377 103 F CB -0.618 38.417 39.000 0.059 0.000 1.051 103 F HN -0.059 nan 8.300 nan 0.000 0.511 104 S N -0.003 115.833 115.700 0.227 0.000 2.368 104 S HA -0.140 4.330 4.470 0.001 0.000 0.225 104 S C 2.347 177.012 174.600 0.109 0.000 1.030 104 S CA 1.188 59.472 58.200 0.140 0.000 0.999 104 S CB -0.585 62.679 63.200 0.107 0.000 0.844 104 S HN 0.136 nan 8.310 nan 0.000 0.459 105 V N 2.056 122.031 119.914 0.103 0.000 2.255 105 V HA -0.173 3.947 4.120 0.001 0.000 0.247 105 V C 2.294 178.513 176.094 0.208 0.000 1.051 105 V CA 1.739 64.106 62.300 0.112 0.000 1.018 105 V CB -0.731 31.125 31.823 0.055 0.000 0.641 105 V HN 0.361 nan 8.190 nan 0.000 0.445 106 L N 0.450 121.836 121.223 0.272 0.000 1.990 106 L HA -0.220 4.121 4.340 0.001 0.000 0.213 106 L C 2.615 179.566 176.870 0.135 0.000 1.072 106 L CA 2.394 57.372 54.840 0.231 0.000 0.755 106 L CB -0.903 41.285 42.059 0.216 0.000 0.889 106 L HN 0.270 nan 8.230 nan 0.000 0.432 107 R N -0.715 119.874 120.500 0.148 0.000 2.083 107 R HA -0.196 4.145 4.340 0.001 0.000 0.237 107 R C 1.864 178.235 176.300 0.119 0.000 1.137 107 R CA 2.168 58.338 56.100 0.117 0.000 0.951 107 R CB -0.440 29.916 30.300 0.093 0.000 0.851 107 R HN 0.462 nan 8.270 nan 0.000 0.434 108 D N 0.277 120.739 120.400 0.103 0.000 2.149 108 D HA -0.088 4.552 4.640 0.001 0.000 0.201 108 D C 1.976 178.359 176.300 0.139 0.000 0.972 108 D CA 0.706 54.768 54.000 0.104 0.000 0.835 108 D CB -0.048 40.784 40.800 0.054 0.000 0.966 108 D HN 0.210 nan 8.370 nan 0.000 0.476 109 I N 0.818 121.463 120.570 0.125 0.000 2.202 109 I HA -0.168 4.002 4.170 0.001 0.000 0.242 109 I C 2.541 178.711 176.117 0.088 0.000 1.091 109 I CA 0.601 61.968 61.300 0.113 0.000 1.368 109 I CB -1.108 36.979 38.000 0.145 0.000 1.058 109 I HN -0.094 nan 8.210 nan 0.000 0.410 110 V N 0.525 120.483 119.914 0.073 0.000 2.252 110 V HA -0.348 3.772 4.120 0.001 0.000 0.249 110 V C 2.461 178.629 176.094 0.124 0.000 1.056 110 V CA 2.180 64.520 62.300 0.067 0.000 1.022 110 V CB -0.946 30.908 31.823 0.052 0.000 0.641 110 V HN 0.366 nan 8.190 nan 0.000 0.445 111 Y N 0.396 120.735 120.300 0.066 0.000 2.145 111 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 111 Y C 2.389 178.378 175.900 0.148 0.000 1.145 111 Y CA 2.011 60.173 58.100 0.104 0.000 1.148 111 Y CB -0.284 38.186 38.460 0.015 0.000 0.981 111 Y HN 0.037 nan 8.280 nan 0.000 0.507 112 V N 1.039 121.055 119.914 0.169 0.000 2.295 112 V HA -0.287 3.833 4.120 0.001 0.000 0.246 112 V C 1.590 177.709 176.094 0.041 0.000 1.049 112 V CA 1.685 64.043 62.300 0.096 0.000 1.024 112 V CB -0.925 30.972 31.823 0.123 0.000 0.648 112 V HN 0.436 nan 8.190 nan 0.000 0.447 116 L N -0.652 120.598 121.223 0.044 0.000 2.912 116 L HA 0.748 5.088 4.340 0.001 0.000 0.240 116 L C 0.703 177.601 176.870 0.048 0.000 1.262 116 L CA -0.183 54.706 54.840 0.082 0.000 1.058 116 L CB -0.723 41.367 42.059 0.052 0.000 1.383 116 L HN 0.210 nan 8.230 nan 0.000 0.512 127 A N 1.186 124.094 122.820 0.147 0.000 1.940 127 A HA -0.058 4.262 4.320 0.001 0.000 0.219 127 A C 2.148 179.827 177.584 0.158 0.000 1.176 127 A CA 2.420 54.543 52.037 0.143 0.000 0.631 127 A CB -1.133 17.939 19.000 0.119 0.000 0.814 127 A HN 0.359 nan 8.150 nan 0.000 0.446 128 T N -1.603 113.048 114.554 0.162 0.000 2.777 128 T HA -0.116 4.235 4.350 0.001 0.000 0.266 128 T C 1.847 176.668 174.700 0.202 0.000 1.040 128 T CA 1.739 63.944 62.100 0.174 0.000 1.141 128 T CB -0.367 68.583 68.868 0.137 0.000 0.868 128 T HN 0.845 nan 8.240 nan 0.000 0.444 129 H N 0.765 119.908 119.070 0.122 0.000 2.387 129 H HA 0.035 4.591 4.556 0.001 0.000 0.299 129 H C 1.920 177.332 175.328 0.140 0.000 1.099 129 H CA 1.478 57.600 56.048 0.123 0.000 1.315 129 H CB -0.447 29.373 29.762 0.097 0.000 1.380 129 H HN 0.363 nan 8.280 nan 0.000 0.513 130 I N -0.247 120.302 120.570 -0.035 0.000 2.163 130 I HA -0.239 3.931 4.170 0.001 0.000 0.240 130 I C 2.283 178.412 176.117 0.019 0.000 1.081 130 I CA 1.661 62.925 61.300 -0.059 0.000 1.353 130 I CB -0.458 37.587 38.000 0.074 0.000 1.054 130 I HN 0.317 nan 8.210 nan 0.000 0.407 131 T N 0.627 115.250 114.554 0.114 0.000 2.788 131 T HA -0.145 4.206 4.350 0.001 0.000 0.268 131 T C 1.694 176.515 174.700 0.201 0.000 1.044 131 T CA 1.372 63.581 62.100 0.181 0.000 1.139 131 T CB -0.371 68.645 68.868 0.246 0.000 0.867 131 T HN 0.344 nan 8.240 nan 0.000 0.454 132 N N 0.821 119.652 118.700 0.218 0.000 2.216 132 N HA -0.007 4.733 4.740 0.001 0.000 0.183 132 N C 1.835 177.470 175.510 0.209 0.000 1.017 132 N CA 0.622 53.841 53.050 0.282 0.000 0.861 132 N CB -0.221 38.426 38.487 0.266 0.000 0.986 132 N HN 0.189 nan 8.380 nan 0.000 0.428 133 L N 1.599 122.859 121.223 0.061 0.000 2.017 133 L HA -0.089 4.252 4.340 0.001 0.000 0.208 133 L C 2.140 179.049 176.870 0.066 0.000 1.073 133 L CA 1.332 56.191 54.840 0.031 0.000 0.745 133 L CB -0.665 41.318 42.059 -0.127 0.000 0.894 133 L HN -0.132 nan 8.230 nan 0.000 0.432 134 V N -0.623 119.333 119.914 0.069 0.000 2.343 134 V HA -0.301 3.819 4.120 0.001 0.000 0.247 134 V C 2.320 178.454 176.094 0.067 0.000 1.051 134 V CA 1.983 64.333 62.300 0.083 0.000 1.036 134 V CB -0.854 31.048 31.823 0.132 0.000 0.654 134 V HN 0.538 nan 8.190 nan 0.000 0.451 135 F N 2.008 121.846 119.950 -0.186 0.000 2.069 135 F HA -0.088 4.439 4.527 0.001 0.000 0.298 135 F C 2.204 177.833 175.800 -0.285 0.000 1.113 135 F CA 1.811 59.487 58.000 -0.540 0.000 1.214 135 F CB -1.008 37.555 39.000 -0.729 0.000 0.978 135 F HN 0.139 nan 8.300 nan 0.000 0.474 136 G N 0.685 109.387 108.800 -0.163 0.000 2.446 136 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 136 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 136 G C 1.812 176.418 174.900 -0.491 0.000 1.168 136 G CA 1.348 46.307 45.100 -0.235 0.000 0.771 136 G HN 0.482 nan 8.290 nan 0.000 0.551 137 I N 0.334 120.728 120.570 -0.294 0.000 2.179 137 I HA -0.136 4.035 4.170 0.001 0.000 0.242 137 I C 2.725 178.606 176.117 -0.393 0.000 1.088 137 I CA 0.776 61.848 61.300 -0.381 0.000 1.357 137 I CB -0.218 37.726 38.000 -0.093 0.000 1.051 137 I HN 0.116 nan 8.210 nan 0.000 0.409 138 L N 0.067 121.113 121.223 -0.295 0.000 2.056 138 L HA -0.185 4.155 4.340 0.001 0.000 0.207 138 L C 2.767 179.448 176.870 -0.315 0.000 1.078 138 L CA 1.239 55.936 54.840 -0.238 0.000 0.749 138 L CB -0.571 41.418 42.059 -0.116 0.000 0.901 138 L HN 0.223 nan 8.230 nan 0.000 0.433 139 R N 0.485 120.690 120.500 -0.492 0.000 2.075 139 R HA -0.186 4.154 4.340 0.001 0.000 0.232 139 R C 2.191 178.257 176.300 -0.389 0.000 1.126 139 R CA 1.644 57.450 56.100 -0.490 0.000 0.963 139 R CB -0.331 29.508 30.300 -0.767 0.000 0.858 139 R HN 0.388 nan 8.270 nan 0.000 0.435 140 N N 0.198 118.596 118.700 -0.504 0.000 2.205 140 N HA -0.164 4.577 4.740 0.001 0.000 0.186 140 N C 1.370 176.696 175.510 -0.308 0.000 1.015 140 N CA 1.339 54.104 53.050 -0.475 0.000 0.862 140 N CB -0.012 37.916 38.487 -0.931 0.000 0.986 140 N HN 0.350 nan 8.380 nan 0.000 0.429 141 A N -0.000 122.649 122.820 -0.284 0.000 2.168 141 A HA 0.205 4.526 4.320 0.001 0.000 0.215 141 A C 1.527 179.037 177.584 -0.123 0.000 1.152 141 A CA 1.210 53.146 52.037 -0.168 0.000 0.716 141 A CB -0.532 18.380 19.000 -0.147 0.000 0.794 141 A HN 0.487 nan 8.150 nan 0.000 0.465 142 G N -2.288 106.427 108.800 -0.141 0.000 2.143 142 G HA2 -0.059 3.901 3.960 0.001 0.000 0.249 142 G HA3 -0.059 3.901 3.960 0.001 0.000 0.249 142 G C 0.981 175.833 174.900 -0.080 0.000 0.981 142 G CA 0.806 45.845 45.100 -0.102 0.000 0.665 142 G HN 1.415 nan 8.290 nan 0.000 0.528 143 A N -0.676 122.091 122.820 -0.089 0.000 2.123 143 A HA 0.579 4.900 4.320 0.001 0.000 0.214 143 A C 1.207 178.781 177.584 -0.017 0.000 1.152 143 A CA 0.928 52.936 52.037 -0.050 0.000 0.728 143 A CB 0.041 19.009 19.000 -0.053 0.000 0.814 143 A HN 0.808 nan 8.150 nan 0.000 0.464 144 L N 1.411 122.612 121.223 -0.038 0.000 2.297 144 L HA 0.422 4.762 4.340 0.001 0.000 0.277 144 L C -0.964 175.923 176.870 0.028 0.000 1.040 144 L CA -0.277 54.575 54.840 0.020 0.000 0.867 144 L CB 0.939 42.995 42.059 -0.005 0.000 1.244 144 L HN 0.162 nan 8.230 nan 0.000 0.433 145 I N 4.748 125.353 120.570 0.059 0.000 2.352 145 I HA 0.235 4.405 4.170 0.001 0.000 0.290 145 I C -1.930 174.243 176.117 0.092 0.000 1.036 145 I CA -1.723 59.608 61.300 0.052 0.000 1.336 145 I CB 1.028 39.051 38.000 0.039 0.000 1.407 145 I HN 0.290 nan 8.210 nan 0.000 0.497 146 P HA 0.256 nan 4.420 nan 0.000 0.281 146 P C 0.707 178.058 177.300 0.086 0.000 1.252 146 P CA 0.092 63.247 63.100 0.091 0.000 0.778 146 P CB 1.225 32.963 31.700 0.064 0.000 0.895 147 G N 1.842 110.714 108.800 0.121 0.000 2.213 147 G HA2 -0.123 3.838 3.960 0.001 0.000 0.236 147 G HA3 -0.123 3.838 3.960 0.001 0.000 0.236 147 G C 0.318 175.297 174.900 0.132 0.000 0.991 147 G CA -0.064 45.106 45.100 0.116 0.000 0.629 147 G HN 0.853 nan 8.290 nan 0.000 0.517 148 A N 1.352 124.254 122.820 0.137 0.000 2.362 148 A HA 0.693 5.013 4.320 0.001 0.000 0.276 148 A C 0.914 178.547 177.584 0.082 0.000 1.153 148 A CA 1.009 53.105 52.037 0.098 0.000 0.813 148 A CB 0.158 19.210 19.000 0.086 0.000 1.081 148 A HN 1.686 nan 8.150 nan 0.000 0.507 149 T N 1.249 115.765 114.554 -0.064 0.000 2.899 149 T HA 0.461 4.811 4.350 0.001 0.000 0.295 149 T C -2.567 171.900 174.700 -0.388 0.000 1.033 149 T CA -1.492 60.382 62.100 -0.376 0.000 1.084 149 T CB 0.170 68.849 68.868 -0.316 0.000 0.979 149 T HN 0.393 nan 8.240 nan 0.000 0.532 150 P HA 0.128 nan 4.420 nan 0.000 0.260 150 P C 0.214 177.255 177.300 -0.432 0.000 1.185 150 P CA 0.161 62.719 63.100 -0.903 0.000 0.763 150 P CB 0.069 31.166 31.700 -1.005 0.000 0.776 151 N N 2.336 120.932 118.700 -0.173 0.000 2.162 151 N HA 0.049 4.789 4.740 0.001 0.000 0.232 151 N C -1.090 174.508 175.510 0.147 0.000 1.361 151 N CA -0.156 52.895 53.050 0.001 0.000 0.786 151 N CB -0.421 38.063 38.487 -0.005 0.000 1.290 151 N HN 0.161 nan 8.380 nan 0.000 0.505 152 L N 1.728 123.170 121.223 0.365 0.000 2.255 152 L HA 0.526 4.866 4.340 0.001 0.000 0.289 152 L C -0.851 176.071 176.870 0.086 0.000 1.046 152 L CA -0.663 54.308 54.840 0.218 0.000 0.816 152 L CB 1.333 43.484 42.059 0.152 0.000 1.197 152 L HN -0.033 nan 8.230 nan 0.000 0.427 153 V N 6.116 126.053 119.914 0.038 0.000 2.383 153 V HA 0.304 4.424 4.120 0.001 0.000 0.275 153 V C 0.123 176.161 176.094 -0.093 0.000 1.036 153 V CA -0.788 61.485 62.300 -0.045 0.000 0.889 153 V CB 1.484 33.283 31.823 -0.041 0.000 0.985 153 V HN 0.440 nan 8.190 nan 0.000 0.459 154 V N 4.727 124.507 119.914 -0.222 0.000 2.470 154 V HA 0.134 4.254 4.120 0.001 0.000 0.276 154 V C 0.243 176.055 176.094 -0.471 0.000 1.040 154 V CA -0.043 62.026 62.300 -0.384 0.000 1.008 154 V CB 0.876 32.304 31.823 -0.658 0.000 0.990 154 V HN 1.014 nan 8.190 nan 0.000 0.477 155 C N 6.180 125.295 119.300 -0.307 0.000 2.303 155 C HA 0.609 5.070 4.460 0.001 0.000 0.326 155 C C -0.473 174.499 174.990 -0.030 0.000 1.285 155 C CA -1.039 57.898 59.018 -0.135 0.000 1.675 155 C CB 0.471 28.276 27.740 0.108 0.000 2.289 155 C HN 0.843 nan 8.230 nan 0.000 0.512 156 W N 1.928 123.207 121.300 -0.036 0.000 2.819 156 W HA 0.702 5.363 4.660 0.001 0.000 0.337 156 W C 0.250 176.837 176.519 0.112 0.000 1.077 156 W CA -0.353 56.957 57.345 -0.058 0.000 1.226 156 W CB 1.886 31.242 29.460 -0.174 0.000 1.419 156 W HN 1.050 nan 8.180 nan 0.000 0.502 157 G N 0.125 109.101 108.800 0.294 0.000 2.349 157 G HA2 0.456 4.417 3.960 0.001 0.000 0.294 157 G HA3 0.456 4.417 3.960 0.001 0.000 0.294 157 G C -0.975 173.959 174.900 0.057 0.000 1.380 157 G CA -0.387 44.841 45.100 0.213 0.000 0.811 157 G HN 0.578 nan 8.290 nan 0.000 0.519 158 G N -1.115 107.666 108.800 -0.031 0.000 2.432 158 G HA2 0.455 4.415 3.960 0.001 0.000 0.257 158 G HA3 0.455 4.415 3.960 0.001 0.000 0.257 158 G C 0.934 175.810 174.900 -0.040 0.000 1.238 158 G CA 0.521 45.567 45.100 -0.090 0.000 0.838 158 G HN 1.081 nan 8.290 nan 0.000 0.547 159 H N 0.036 119.051 119.070 -0.091 0.000 2.502 159 H HA 0.043 4.600 4.556 0.001 0.000 0.283 159 H C 0.516 175.798 175.328 -0.078 0.000 1.015 159 H CA 0.975 56.985 56.048 -0.064 0.000 1.298 159 H CB 0.378 30.107 29.762 -0.055 0.000 1.411 159 H HN 0.284 nan 8.280 nan 0.000 0.556 160 S N 1.485 116.793 115.700 -0.654 0.000 2.577 160 S HA 0.543 5.013 4.470 0.001 0.000 0.294 160 S C -0.224 174.194 174.600 -0.303 0.000 1.161 160 S CA -0.850 57.041 58.200 -0.514 0.000 1.143 160 S CB -0.753 62.058 63.200 -0.647 0.000 0.991 160 S HN 0.460 nan 8.310 nan 0.000 0.475 161 I N 1.740 122.187 120.570 -0.205 0.000 3.074 161 I HA 0.705 4.875 4.170 0.001 0.000 0.310 161 I C -0.282 175.768 176.117 -0.112 0.000 1.153 161 I CA -1.369 59.841 61.300 -0.151 0.000 0.993 161 I CB 1.820 39.749 38.000 -0.118 0.000 1.237 161 I HN 0.491 nan 8.210 nan 0.000 0.443 162 N N 1.401 120.049 118.700 -0.086 0.000 2.366 162 N HA 0.170 4.910 4.740 0.001 0.000 0.277 162 N C 0.413 175.914 175.510 -0.014 0.000 1.275 162 N CA -0.277 52.737 53.050 -0.060 0.000 0.964 162 N CB 0.346 38.802 38.487 -0.052 0.000 1.167 162 N HN 0.633 nan 8.380 nan 0.000 0.568 163 E N -0.575 119.620 120.200 -0.008 0.000 2.106 163 E HA -0.047 4.303 4.350 0.001 0.000 0.192 163 E C 1.737 178.382 176.600 0.075 0.000 0.984 163 E CA 0.601 57.026 56.400 0.041 0.000 0.806 163 E CB -0.368 29.338 29.700 0.010 0.000 0.750 163 E HN 0.452 nan 8.360 nan 0.000 0.458 164 V N 1.196 121.131 119.914 0.034 0.000 2.358 164 V HA -0.226 3.894 4.120 0.001 0.000 0.246 164 V C 2.228 178.350 176.094 0.046 0.000 1.047 164 V CA 1.756 64.077 62.300 0.035 0.000 1.035 164 V CB -0.349 31.480 31.823 0.011 0.000 0.658 164 V HN 0.228 nan 8.190 nan 0.000 0.452 165 E N -1.112 119.096 120.200 0.013 0.000 2.072 165 E HA -0.238 4.112 4.350 0.001 0.000 0.191 165 E C 2.109 178.706 176.600 -0.004 0.000 0.985 165 E CA 1.520 57.914 56.400 -0.010 0.000 0.801 165 E CB -0.232 29.424 29.700 -0.075 0.000 0.750 165 E HN 0.709 nan 8.360 nan 0.000 0.452 166 Y N 1.572 121.810 120.300 -0.104 0.000 2.097 166 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 166 Y C 2.398 178.231 175.900 -0.111 0.000 1.152 166 Y CA 1.761 59.784 58.100 -0.128 0.000 1.136 166 Y CB -0.021 38.373 38.460 -0.109 0.000 0.975 166 Y HN -0.016 nan 8.280 nan 0.000 0.498 167 Q N -0.980 118.783 119.800 -0.062 0.000 2.170 167 Q HA -0.241 4.099 4.340 0.001 0.000 0.203 167 Q C 2.093 178.004 176.000 -0.149 0.000 0.976 167 Q CA 1.669 57.393 55.803 -0.131 0.000 0.858 167 Q CB -0.612 28.124 28.738 -0.004 0.000 0.907 167 Q HN 0.723 nan 8.270 nan 0.000 0.433 168 Y N 1.090 121.285 120.300 -0.175 0.000 2.145 168 Y HA -0.253 4.297 4.550 0.001 0.000 0.286 168 Y C 2.590 178.364 175.900 -0.210 0.000 1.145 168 Y CA 2.405 60.427 58.100 -0.129 0.000 1.148 168 Y CB -0.390 38.045 38.460 -0.043 0.000 0.981 168 Y HN 0.277 nan 8.280 nan 0.000 0.507 169 T N -1.544 112.782 114.554 -0.380 0.000 2.788 169 T HA -0.222 4.128 4.350 0.001 0.000 0.268 169 T C 2.080 176.494 174.700 -0.477 0.000 1.044 169 T CA 1.546 63.196 62.100 -0.750 0.000 1.139 169 T CB -0.469 67.751 68.868 -1.080 0.000 0.867 169 T HN 0.339 nan 8.240 nan 0.000 0.454 170 R N 0.717 120.918 120.500 -0.499 0.000 2.092 170 R HA 0.005 4.345 4.340 0.001 0.000 0.231 170 R C 2.637 178.781 176.300 -0.259 0.000 1.119 170 R CA 1.434 57.297 56.100 -0.395 0.000 0.970 170 R CB -0.156 29.875 30.300 -0.448 0.000 0.864 170 R HN 0.601 nan 8.270 nan 0.000 0.440 171 E N -0.469 119.563 120.200 -0.279 0.000 2.072 171 E HA -0.145 4.205 4.350 0.001 0.000 0.191 171 E C 1.911 178.392 176.600 -0.198 0.000 0.985 171 E CA 1.203 57.462 56.400 -0.234 0.000 0.801 171 E CB 0.188 29.715 29.700 -0.289 0.000 0.750 171 E HN 0.102 nan 8.360 nan 0.000 0.452 172 V N 0.479 120.235 119.914 -0.263 0.000 2.343 172 V HA -0.209 3.912 4.120 0.001 0.000 0.247 172 V C 2.313 178.362 176.094 -0.074 0.000 1.051 172 V CA 1.911 64.129 62.300 -0.136 0.000 1.036 172 V CB -0.971 30.878 31.823 0.044 0.000 0.654 172 V HN 0.438 nan 8.190 nan 0.000 0.451 173 G N -0.775 107.973 108.800 -0.086 0.000 2.513 173 G HA2 -0.377 3.583 3.960 0.001 0.000 0.219 173 G HA3 -0.377 3.583 3.960 0.001 0.000 0.219 173 G C 1.575 176.396 174.900 -0.131 0.000 1.160 173 G CA 1.348 46.380 45.100 -0.114 0.000 0.767 173 G HN 0.612 nan 8.290 nan 0.000 0.571 174 H N 0.754 119.707 119.070 -0.195 0.000 2.353 174 H HA -0.049 4.507 4.556 0.000 0.000 0.300 174 H C 2.399 177.625 175.328 -0.171 0.000 1.090 174 H CA 1.653 57.592 56.048 -0.182 0.000 1.327 174 H CB 0.136 29.805 29.762 -0.154 0.000 1.383 174 H HN 0.280 nan 8.280 nan 0.000 0.508 175 E N 0.852 120.976 120.200 -0.126 0.000 2.106 175 E HA -0.110 4.240 4.350 0.001 0.000 0.192 175 E C 2.735 179.227 176.600 -0.181 0.000 0.984 175 E CA 0.433 56.742 56.400 -0.153 0.000 0.806 175 E CB -0.256 29.394 29.700 -0.084 0.000 0.750 175 E HN 0.530 nan 8.360 nan 0.000 0.458 176 L N 0.172 121.296 121.223 -0.165 0.000 2.046 176 L HA -0.091 4.250 4.340 0.001 0.000 0.208 176 L C 2.549 179.272 176.870 -0.246 0.000 1.077 176 L CA 1.393 56.140 54.840 -0.155 0.000 0.747 176 L CB -0.860 41.143 42.059 -0.094 0.000 0.896 176 L HN 0.173 nan 8.230 nan 0.000 0.432 177 G N 0.215 108.760 108.800 -0.424 0.000 2.418 177 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 177 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 177 G C 1.621 176.266 174.900 -0.425 0.000 1.158 177 G CA 0.483 45.111 45.100 -0.787 0.000 0.771 177 G HN 0.235 nan 8.290 nan 0.000 0.545 178 L N -0.504 120.494 121.223 -0.374 0.000 2.261 178 L HA -0.030 4.310 4.340 0.001 0.000 0.216 178 L C 2.673 179.437 176.870 -0.176 0.000 1.114 178 L CA 0.842 55.528 54.840 -0.257 0.000 0.777 178 L CB -0.129 41.760 42.059 -0.285 0.000 0.910 178 L HN 0.164 nan 8.230 nan 0.000 0.440 179 R N -0.248 120.142 120.500 -0.183 0.000 2.427 179 R HA 0.093 4.433 4.340 0.001 0.000 0.262 179 R C -0.151 176.041 176.300 -0.180 0.000 0.943 179 R CA -0.086 55.926 56.100 -0.146 0.000 1.081 179 R CB 0.305 30.533 30.300 -0.120 0.000 1.166 179 R HN 0.204 nan 8.270 nan 0.000 0.534 180 E N 0.625 120.669 120.200 -0.260 0.000 2.476 180 E HA -0.226 4.124 4.350 0.001 0.000 0.251 180 E C -0.871 175.475 176.600 -0.423 0.000 1.130 180 E CA 0.340 56.391 56.400 -0.581 0.000 0.736 180 E CB -1.361 27.977 29.700 -0.604 0.000 1.298 180 E HN 0.350 nan 8.360 nan 0.000 0.400 181 L N 0.531 121.682 121.223 -0.120 0.000 2.334 181 L HA 0.424 4.765 4.340 0.001 0.000 0.275 181 L C 0.795 177.788 176.870 0.205 0.000 1.036 181 L CA -0.917 53.928 54.840 0.009 0.000 0.807 181 L CB 0.935 42.988 42.059 -0.010 0.000 1.231 181 L HN 0.018 nan 8.230 nan 0.000 0.438 182 N N 1.887 120.712 118.700 0.208 0.000 2.476 182 N HA 0.609 5.349 4.740 0.001 0.000 0.276 182 N C -0.831 174.833 175.510 0.257 0.000 1.204 182 N CA -0.395 52.839 53.050 0.306 0.000 0.974 182 N CB 2.091 40.725 38.487 0.245 0.000 1.204 182 N HN 0.380 nan 8.380 nan 0.000 0.543 183 I N 0.462 121.228 120.570 0.327 0.000 2.436 183 I HA 0.262 4.433 4.170 0.001 0.000 0.289 183 I C -0.552 175.691 176.117 0.209 0.000 1.010 183 I CA -0.686 60.750 61.300 0.226 0.000 1.098 183 I CB 1.853 39.972 38.000 0.199 0.000 1.266 183 I HN 0.301 nan 8.210 nan 0.000 0.434 184 C N 5.436 124.817 119.300 0.135 0.000 2.379 184 C HA 0.856 5.316 4.460 0.001 0.000 0.323 184 C C 0.057 175.168 174.990 0.202 0.000 1.262 184 C CA 0.159 59.280 59.018 0.172 0.000 1.581 184 C CB 0.956 28.787 27.740 0.150 0.000 2.221 184 C HN 0.930 nan 8.230 nan 0.000 0.497 185 T N 2.811 117.557 114.554 0.319 0.000 2.731 185 T HA 0.685 5.035 4.350 0.001 0.000 0.300 185 T C 0.230 175.244 174.700 0.524 0.000 1.283 185 T CA 0.397 62.707 62.100 0.350 0.000 1.005 185 T CB 1.225 70.206 68.868 0.188 0.000 1.420 185 T HN 1.081 nan 8.240 nan 0.000 0.503 186 G N -0.082 109.014 108.800 0.494 0.000 2.535 186 G HA2 0.483 4.443 3.960 0.001 0.000 0.282 186 G HA3 0.483 4.443 3.960 0.001 0.000 0.282 186 G C -0.012 175.008 174.900 0.200 0.000 1.350 186 G CA -0.296 45.050 45.100 0.409 0.000 1.039 186 G HN 0.952 nan 8.290 nan 0.000 0.509 187 C N -1.664 117.706 119.300 0.117 0.000 2.345 187 C HA 1.011 5.472 4.460 0.001 0.000 0.370 187 C C 0.936 175.954 174.990 0.048 0.000 1.209 187 C CA 0.777 59.832 59.018 0.062 0.000 2.133 187 C CB 0.583 28.330 27.740 0.011 0.000 2.293 187 C HN 1.559 nan 8.230 nan 0.000 0.544 188 G N 1.744 110.569 108.800 0.042 0.000 2.362 188 G HA2 0.143 4.104 3.960 0.001 0.000 0.517 188 G HA3 0.143 4.104 3.960 0.001 0.000 0.517 188 G C -3.325 171.612 174.900 0.062 0.000 1.256 188 G CA -0.539 44.583 45.100 0.037 0.000 1.027 188 G HN 0.554 nan 8.290 nan 0.000 0.491 189 P HA 0.621 nan 4.420 nan 0.000 0.306 189 P C 1.252 178.599 177.300 0.078 0.000 1.309 189 P CA 1.421 64.554 63.100 0.056 0.000 0.759 189 P CB 0.598 32.313 31.700 0.025 0.000 1.314 190 G N -0.623 108.209 108.800 0.052 0.000 2.561 190 G HA2 -0.117 3.843 3.960 0.001 0.000 0.289 190 G HA3 -0.117 3.843 3.960 0.001 0.000 0.289 190 G C 0.414 175.407 174.900 0.155 0.000 1.169 190 G CA 0.412 45.567 45.100 0.091 0.000 0.980 190 G HN 0.802 nan 8.290 nan 0.000 0.550 194 G N 2.392 111.155 108.800 -0.063 0.000 2.586 194 G HA2 -0.122 3.839 3.960 0.001 0.000 0.218 194 G HA3 -0.122 3.839 3.960 0.001 0.000 0.218 194 G C -1.450 173.240 174.900 -0.349 0.000 1.216 194 G CA 1.533 46.375 45.100 -0.429 0.000 0.786 194 G HN 0.256 nan 8.290 nan 0.000 0.583 198 G N 1.580 110.282 108.800 -0.163 0.000 2.421 198 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 198 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 198 G C 1.498 176.352 174.900 -0.076 0.000 1.171 198 G CA 1.289 46.325 45.100 -0.107 0.000 0.775 198 G HN 0.317 nan 8.290 nan 0.000 0.543 199 A N 0.911 123.626 122.820 -0.176 0.000 2.067 199 A HA 0.387 4.707 4.320 0.001 0.000 0.219 199 A C 2.722 180.258 177.584 -0.080 0.000 1.158 199 A CA 1.846 53.739 52.037 -0.240 0.000 0.661 199 A CB -0.513 18.340 19.000 -0.245 0.000 0.801 199 A HN 0.712 nan 8.150 nan 0.000 0.452 200 A N -0.411 122.405 122.820 -0.007 0.000 1.933 200 A HA 0.008 4.328 4.320 0.001 0.000 0.218 200 A C 2.192 179.794 177.584 0.030 0.000 1.175 200 A CA 1.816 53.880 52.037 0.045 0.000 0.628 200 A CB -0.725 18.284 19.000 0.015 0.000 0.814 200 A HN 0.352 nan 8.150 nan 0.000 0.444 201 V N -0.237 119.698 119.914 0.035 0.000 2.283 201 V HA -0.110 4.010 4.120 0.001 0.000 0.243 201 V C 2.879 179.011 176.094 0.064 0.000 1.039 201 V CA 1.816 64.166 62.300 0.084 0.000 1.016 201 V CB -1.610 30.298 31.823 0.142 0.000 0.650 201 V HN 0.570 nan 8.190 nan 0.000 0.449 202 G N -0.823 107.951 108.800 -0.043 0.000 2.476 202 G HA2 -0.320 3.640 3.960 0.001 0.000 0.218 202 G HA3 -0.320 3.640 3.960 0.001 0.000 0.218 202 G C 1.364 176.159 174.900 -0.174 0.000 1.164 202 G CA 1.482 46.368 45.100 -0.356 0.000 0.768 202 G HN 0.657 nan 8.290 nan 0.000 0.560 203 H N 0.284 119.344 119.070 -0.017 0.000 2.423 203 H HA 0.156 4.712 4.556 0.000 0.000 0.297 203 H C 2.899 178.273 175.328 0.077 0.000 1.075 203 H CA 0.649 56.739 56.048 0.069 0.000 1.342 203 H CB 0.135 29.983 29.762 0.145 0.000 1.395 203 H HN 0.451 nan 8.280 nan 0.000 0.530 204 A N 1.399 124.308 122.820 0.148 0.000 1.898 204 A HA -0.169 4.152 4.320 0.001 0.000 0.216 204 A C 2.059 179.692 177.584 0.082 0.000 1.181 204 A CA 1.372 53.470 52.037 0.103 0.000 0.620 204 A CB -0.211 18.831 19.000 0.069 0.000 0.819 204 A HN 0.310 nan 8.150 nan 0.000 0.442 205 K N -0.996 119.440 120.400 0.060 0.000 2.113 205 K HA -0.204 4.116 4.320 0.001 0.000 0.208 205 K C 2.025 178.651 176.600 0.043 0.000 1.047 205 K CA 1.639 57.951 56.287 0.041 0.000 0.928 205 K CB -0.084 32.428 32.500 0.020 0.000 0.716 205 K HN 0.376 nan 8.250 nan 0.000 0.446 206 Q N 0.461 120.298 119.800 0.061 0.000 2.403 206 Q HA 0.041 4.382 4.340 0.001 0.000 0.203 206 Q C -0.521 175.557 176.000 0.130 0.000 0.932 206 Q CA 0.254 56.103 55.803 0.077 0.000 0.945 206 Q CB 0.283 29.059 28.738 0.064 0.000 1.045 206 Q HN 0.094 nan 8.270 nan 0.000 0.511 207 R N -0.914 119.664 120.500 0.131 0.000 3.641 207 R HA -0.263 4.077 4.340 0.001 0.000 0.286 207 R C -0.964 175.434 176.300 0.163 0.000 1.153 207 R CA 0.554 56.727 56.100 0.121 0.000 0.775 207 R CB -2.951 27.395 30.300 0.077 0.000 1.215 207 R HN 0.304 nan 8.270 nan 0.000 0.474 208 Y N 1.764 122.107 120.300 0.071 0.000 2.632 208 Y HA 0.102 4.653 4.550 0.000 0.000 0.336 208 Y C 1.489 177.411 175.900 0.037 0.000 1.237 208 Y CA -0.086 58.035 58.100 0.035 0.000 1.595 208 Y CB 0.126 38.615 38.460 0.050 0.000 1.508 208 Y HN 0.231 nan 8.280 nan 0.000 0.480 209 S N 0.682 116.304 115.700 -0.129 0.000 2.481 209 S HA -0.133 4.337 4.470 0.001 0.000 0.231 209 S C 1.163 175.589 174.600 -0.290 0.000 0.996 209 S CA 0.806 58.956 58.200 -0.084 0.000 0.942 209 S CB -0.167 62.989 63.200 -0.073 0.000 0.768 209 S HN 0.753 nan 8.310 nan 0.000 0.520 210 E N 1.527 121.377 120.200 -0.584 0.000 2.368 210 E HA 0.019 4.370 4.350 0.001 0.000 0.188 210 E C -0.059 176.122 176.600 -0.698 0.000 1.061 210 E CA -0.878 55.137 56.400 -0.640 0.000 0.933 210 E CB -1.046 28.305 29.700 -0.583 0.000 1.091 210 E HN 0.809 nan 8.360 nan 0.000 0.458 211 Y N 1.045 120.974 120.300 -0.619 0.000 2.683 211 Y HA 0.220 4.771 4.550 0.000 0.000 0.340 211 Y C -0.087 175.557 175.900 -0.427 0.000 1.245 211 Y CA -0.687 57.106 58.100 -0.511 0.000 1.485 211 Y CB 0.472 38.518 38.460 -0.691 0.000 1.328 211 Y HN -0.162 nan 8.280 nan 0.000 0.603 212 R N 3.292 123.696 120.500 -0.160 0.000 2.513 212 R HA 0.354 4.694 4.340 0.001 0.000 0.301 212 R C -1.953 174.438 176.300 0.151 0.000 0.968 212 R CA -0.925 55.111 56.100 -0.105 0.000 0.872 212 R CB 1.329 31.623 30.300 -0.011 0.000 1.177 212 R HN 0.637 nan 8.270 nan 0.000 0.444 213 Y N 3.446 123.884 120.300 0.229 0.000 2.555 213 Y HA 0.325 4.876 4.550 0.000 0.000 0.326 213 Y C -0.456 175.534 175.900 0.149 0.000 0.984 213 Y CA -1.265 56.965 58.100 0.216 0.000 1.298 213 Y CB 0.859 39.474 38.460 0.258 0.000 1.094 213 Y HN 0.346 nan 8.280 nan 0.000 0.500 214 L N 2.613 123.995 121.223 0.266 0.000 2.305 214 L HA 0.697 5.037 4.340 0.001 0.000 0.281 214 L C 0.816 177.779 176.870 0.154 0.000 1.085 214 L CA -0.018 54.919 54.840 0.161 0.000 0.813 214 L CB 1.318 43.445 42.059 0.113 0.000 1.157 214 L HN 0.749 nan 8.230 nan 0.000 0.436 215 G N 4.788 113.645 108.800 0.095 0.000 2.605 215 G HA2 0.607 4.567 3.960 0.001 0.000 0.304 215 G HA3 0.607 4.567 3.960 0.001 0.000 0.304 215 G C -0.891 174.010 174.900 0.003 0.000 1.333 215 G CA -0.457 44.687 45.100 0.074 0.000 0.973 215 G HN 0.389 nan 8.290 nan 0.000 0.507 216 L N 2.047 123.269 121.223 -0.001 0.000 2.289 216 L HA 0.699 5.040 4.340 0.001 0.000 0.285 216 L C 0.624 177.448 176.870 -0.076 0.000 1.049 216 L CA -0.477 54.280 54.840 -0.139 0.000 0.804 216 L CB 1.993 43.779 42.059 -0.455 0.000 1.195 216 L HN 0.529 nan 8.230 nan 0.000 0.428 217 T N 1.485 115.988 114.554 -0.085 0.000 2.696 217 T HA 0.647 4.998 4.350 0.001 0.000 0.291 217 T C -1.617 173.050 174.700 -0.055 0.000 1.095 217 T CA -0.488 61.581 62.100 -0.051 0.000 1.026 217 T CB 1.997 70.840 68.868 -0.042 0.000 1.390 217 T HN 0.744 nan 8.240 nan 0.000 0.513 218 E N -0.029 120.151 120.200 -0.034 0.000 2.408 218 E HA 0.557 4.907 4.350 0.001 0.000 0.275 218 E C -2.614 173.977 176.600 -0.015 0.000 0.935 218 E CA -1.674 54.713 56.400 -0.022 0.000 0.775 218 E CB 1.251 30.941 29.700 -0.016 0.000 1.277 218 E HN 0.194 nan 8.360 nan 0.000 0.455 219 P HA -0.151 nan 4.420 nan 0.000 0.220 219 P C 0.944 178.240 177.300 -0.005 0.000 1.148 219 P CA 1.644 64.742 63.100 -0.005 0.000 0.803 219 P CB 0.124 31.829 31.700 0.009 0.000 0.782 220 S N -1.789 113.912 115.700 0.001 0.000 2.489 220 S HA 0.008 4.478 4.470 0.001 0.000 0.228 220 S C 1.762 176.361 174.600 -0.002 0.000 0.995 220 S CA 0.402 58.605 58.200 0.005 0.000 0.934 220 S CB -1.042 62.167 63.200 0.015 0.000 0.771 220 S HN 0.109 nan 8.310 nan 0.000 0.522 221 I N -0.032 120.530 120.570 -0.012 0.000 4.035 221 I HA 0.366 4.536 4.170 0.001 0.000 0.321 221 I C 1.772 177.866 176.117 -0.038 0.000 1.289 221 I CA -0.061 61.224 61.300 -0.027 0.000 1.236 221 I CB 0.110 38.093 38.000 -0.029 0.000 1.076 221 I HN 0.255 nan 8.210 nan 0.000 0.418 222 I N 0.835 121.384 120.570 -0.035 0.000 2.361 222 I HA -0.281 3.889 4.170 0.001 0.000 0.251 222 I C 2.354 178.443 176.117 -0.047 0.000 1.133 222 I CA 1.681 62.955 61.300 -0.044 0.000 1.413 222 I CB 0.078 38.048 38.000 -0.050 0.000 1.073 222 I HN 0.290 nan 8.210 nan 0.000 0.424 223 A N 0.244 123.039 122.820 -0.041 0.000 2.014 223 A HA 0.021 4.341 4.320 0.001 0.000 0.218 223 A C 2.382 179.951 177.584 -0.025 0.000 1.163 223 A CA 1.267 53.283 52.037 -0.035 0.000 0.652 223 A CB -0.595 18.390 19.000 -0.025 0.000 0.808 223 A HN 0.523 nan 8.150 nan 0.000 0.449 224 A N -0.516 122.283 122.820 -0.035 0.000 1.930 224 A HA 0.076 4.396 4.320 0.001 0.000 0.215 224 A C 0.961 178.499 177.584 -0.076 0.000 1.176 224 A CA 0.971 52.977 52.037 -0.050 0.000 0.632 224 A CB -0.045 18.913 19.000 -0.069 0.000 0.819 224 A HN 0.481 nan 8.150 nan 0.000 0.445 225 E N 0.205 120.357 120.200 -0.079 0.000 2.795 225 E HA 0.277 4.628 4.350 0.001 0.000 0.226 225 E C -2.848 173.732 176.600 -0.034 0.000 1.088 225 E CA -2.120 54.238 56.400 -0.071 0.000 0.812 225 E CB 1.354 30.989 29.700 -0.109 0.000 1.328 225 E HN 0.253 nan 8.360 nan 0.000 0.410 226 P HA 0.097 nan 4.420 nan 0.000 0.276 226 P C -2.516 174.787 177.300 0.006 0.000 1.230 226 P CA -1.521 61.571 63.100 -0.014 0.000 0.776 226 P CB 0.088 31.785 31.700 -0.005 0.000 0.888 227 P HA -0.038 nan 4.420 nan 0.000 0.267 227 P C -0.035 177.333 177.300 0.113 0.000 1.205 227 P CA 0.223 63.330 63.100 0.011 0.000 0.765 227 P CB 0.346 31.951 31.700 -0.158 0.000 0.828 228 N N 4.388 123.163 118.700 0.126 0.000 2.441 228 N HA -0.008 4.732 4.740 0.001 0.000 0.251 228 N C -1.412 174.249 175.510 0.251 0.000 1.242 228 N CA -1.178 51.959 53.050 0.145 0.000 0.898 228 N CB 0.481 39.034 38.487 0.110 0.000 1.100 228 N HN 0.183 nan 8.380 nan 0.000 0.443 229 P HA -0.071 nan 4.420 nan 0.000 0.221 229 P C 1.511 178.867 177.300 0.093 0.000 1.145 229 P CA 0.738 63.859 63.100 0.035 0.000 0.795 229 P CB 0.225 31.912 31.700 -0.021 0.000 0.775 230 I N -0.887 119.780 120.570 0.162 0.000 2.454 230 I HA -0.104 4.066 4.170 0.001 0.000 0.254 230 I C 0.049 176.382 176.117 0.359 0.000 1.156 230 I CA 0.604 62.040 61.300 0.227 0.000 1.433 230 I CB 0.081 38.185 38.000 0.172 0.000 1.082 230 I HN -0.291 nan 8.210 nan 0.000 0.432 231 V N 4.151 124.275 119.914 0.350 0.000 2.458 231 V HA -0.104 4.017 4.120 0.001 0.000 0.287 231 V C 1.042 177.386 176.094 0.418 0.000 1.009 231 V CA 0.511 63.041 62.300 0.383 0.000 1.091 231 V CB 0.108 32.091 31.823 0.267 0.000 0.960 231 V HN 0.562 nan 8.190 nan 0.000 0.476 232 N N 3.690 122.582 118.700 0.320 0.000 2.299 232 N HA -0.006 4.734 4.740 0.001 0.000 0.187 232 N C 0.302 175.884 175.510 0.121 0.000 1.099 232 N CA 0.134 53.294 53.050 0.183 0.000 0.867 232 N CB 0.491 39.008 38.487 0.051 0.000 0.974 232 N HN 0.770 nan 8.380 nan 0.000 0.477 233 E N 0.756 121.035 120.200 0.131 0.000 2.873 233 E HA 0.160 4.511 4.350 0.001 0.000 0.232 233 E C -1.315 175.314 176.600 0.048 0.000 1.123 233 E CA -0.649 55.793 56.400 0.069 0.000 0.809 233 E CB 1.214 30.935 29.700 0.035 0.000 1.366 233 E HN 0.097 nan 8.360 nan 0.000 0.400 234 L N 2.811 124.045 121.223 0.018 0.000 2.319 234 L HA 0.279 4.619 4.340 0.001 0.000 0.280 234 L C -0.965 175.871 176.870 -0.057 0.000 1.099 234 L CA -0.249 54.536 54.840 -0.091 0.000 0.828 234 L CB 1.002 42.880 42.059 -0.301 0.000 1.150 234 L HN 0.097 nan 8.230 nan 0.000 0.442 235 V N 6.430 126.302 119.914 -0.070 0.000 2.588 235 V HA 0.501 4.621 4.120 0.001 0.000 0.304 235 V C 0.054 176.104 176.094 -0.074 0.000 1.042 235 V CA -0.537 61.721 62.300 -0.069 0.000 0.877 235 V CB 1.573 33.345 31.823 -0.085 0.000 0.996 235 V HN 0.673 nan 8.190 nan 0.000 0.425 239 D N -1.369 119.042 120.400 0.018 0.000 2.768 239 D HA 0.271 4.912 4.640 0.001 0.000 0.327 239 D C 0.557 176.860 176.300 0.005 0.000 1.302 239 D CA -0.861 53.151 54.000 0.019 0.000 0.897 239 D CB 0.050 40.872 40.800 0.037 0.000 1.420 239 D HN -0.273 nan 8.370 nan 0.000 0.494 240 I N -0.118 120.461 120.570 0.014 0.000 2.252 240 I HA -0.136 4.034 4.170 0.001 0.000 0.245 240 I C 1.719 177.820 176.117 -0.027 0.000 1.102 240 I CA 1.507 62.806 61.300 -0.001 0.000 1.385 240 I CB -0.889 37.124 38.000 0.022 0.000 1.064 240 I HN 0.506 nan 8.210 nan 0.000 0.414 241 E N 0.772 120.978 120.200 0.009 0.000 2.106 241 E HA -0.165 4.185 4.350 0.001 0.000 0.192 241 E C 2.139 178.741 176.600 0.003 0.000 0.984 241 E CA 1.006 57.415 56.400 0.015 0.000 0.806 241 E CB -0.088 29.673 29.700 0.102 0.000 0.750 241 E HN 0.351 nan 8.360 nan 0.000 0.458 242 K N 0.004 120.412 120.400 0.013 0.000 2.217 242 K HA -0.033 4.288 4.320 0.001 0.000 0.202 242 K C 2.113 178.681 176.600 -0.054 0.000 1.051 242 K CA 0.660 56.950 56.287 0.005 0.000 0.952 242 K CB 0.040 32.550 32.500 0.016 0.000 0.736 242 K HN -0.047 nan 8.250 nan 0.000 0.453 243 R N 1.060 121.503 120.500 -0.096 0.000 2.075 243 R HA -0.051 4.289 4.340 0.001 0.000 0.232 243 R C 2.023 178.201 176.300 -0.203 0.000 1.126 243 R CA 0.966 56.941 56.100 -0.208 0.000 0.963 243 R CB -0.153 30.039 30.300 -0.180 0.000 0.858 243 R HN 0.102 nan 8.270 nan 0.000 0.435 244 L N 0.546 121.696 121.223 -0.123 0.000 2.042 244 L HA -0.192 4.148 4.340 0.001 0.000 0.210 244 L C 2.603 179.447 176.870 -0.043 0.000 1.076 244 L CA 1.857 56.569 54.840 -0.214 0.000 0.749 244 L CB -0.441 41.040 42.059 -0.965 0.000 0.893 244 L HN 0.383 nan 8.230 nan 0.000 0.432 245 E N 0.118 120.332 120.200 0.023 0.000 2.072 245 E HA -0.222 4.129 4.350 0.001 0.000 0.191 245 E C 2.216 178.840 176.600 0.040 0.000 0.985 245 E CA 1.110 57.599 56.400 0.149 0.000 0.801 245 E CB -0.011 29.770 29.700 0.136 0.000 0.750 245 E HN 0.429 nan 8.360 nan 0.000 0.452 246 A N 0.497 123.300 122.820 -0.028 0.000 1.883 246 A HA -0.180 4.140 4.320 0.001 0.000 0.217 246 A C 1.907 179.449 177.584 -0.070 0.000 1.186 246 A CA 1.430 53.416 52.037 -0.085 0.000 0.624 246 A CB -0.983 17.922 19.000 -0.159 0.000 0.822 246 A HN 0.365 nan 8.150 nan 0.000 0.444 247 F N 0.115 120.079 119.950 0.024 0.000 2.063 247 F HA -0.254 4.273 4.527 0.000 0.000 0.298 247 F C 2.656 178.426 175.800 -0.050 0.000 1.109 247 F CA 2.073 60.094 58.000 0.034 0.000 1.212 247 F CB -0.973 38.180 39.000 0.255 0.000 0.973 247 F HN 0.210 nan 8.300 nan 0.000 0.480 248 V N -2.182 117.864 119.914 0.220 0.000 2.788 248 V HA 0.062 4.183 4.120 0.001 0.000 0.251 248 V C 1.530 177.561 176.094 -0.104 0.000 1.068 248 V CA 0.345 62.694 62.300 0.081 0.000 1.090 248 V CB -0.491 31.452 31.823 0.201 0.000 0.710 248 V HN 0.038 nan 8.190 nan 0.000 0.467 252 H N 1.005 120.040 119.070 -0.058 0.000 2.729 252 H HA 0.463 5.020 4.556 0.001 0.000 0.263 252 H C 1.141 176.426 175.328 -0.073 0.000 0.961 252 H CA 0.837 56.855 56.048 -0.050 0.000 1.217 252 H CB 1.189 30.929 29.762 -0.037 0.000 1.447 252 H HN 0.964 nan 8.280 nan 0.000 0.496 253 G N 0.000 108.787 108.800 -0.022 0.000 2.695 253 G HA2 0.578 4.538 3.960 0.001 0.000 0.290 253 G HA3 0.578 4.538 3.960 0.001 0.000 0.290 253 G C -1.584 173.209 174.900 -0.178 0.000 1.410 253 G CA -0.677 44.374 45.100 -0.081 0.000 0.844 253 G HN 0.066 nan 8.290 nan 0.000 0.478 254 I N 0.726 121.174 120.570 -0.204 0.000 2.478 254 I HA 0.392 4.562 4.170 0.001 0.000 0.287 254 I C -0.836 175.125 176.117 -0.259 0.000 1.042 254 I CA -0.557 60.547 61.300 -0.327 0.000 1.067 254 I CB 2.225 39.995 38.000 -0.385 0.000 1.233 254 I HN 0.189 nan 8.210 nan 0.000 0.431 255 I N 6.928 127.312 120.570 -0.309 0.000 2.339 255 I HA 0.434 4.605 4.170 0.001 0.000 0.290 255 I C -0.402 175.507 176.117 -0.347 0.000 0.994 255 I CA -0.454 60.643 61.300 -0.338 0.000 1.191 255 I CB 1.520 39.286 38.000 -0.390 0.000 1.343 255 I HN 0.345 nan 8.210 nan 0.000 0.458 256 I N 6.461 126.871 120.570 -0.268 0.000 2.382 256 I HA 0.363 4.533 4.170 0.001 0.000 0.286 256 I C -0.582 175.481 176.117 -0.090 0.000 1.002 256 I CA -0.475 60.789 61.300 -0.060 0.000 1.135 256 I CB 0.971 39.048 38.000 0.129 0.000 1.288 256 I HN 0.311 nan 8.210 nan 0.000 0.448 257 F N 6.162 126.229 119.950 0.196 0.000 2.380 257 F HA 0.480 5.007 4.527 0.001 0.000 0.319 257 F C -1.950 173.895 175.800 0.075 0.000 1.113 257 F CA -2.459 55.654 58.000 0.189 0.000 1.056 257 F CB 0.026 39.081 39.000 0.092 0.000 1.289 257 F HN 0.217 nan 8.300 nan 0.000 0.515 258 P HA 0.271 nan 4.420 nan 0.000 0.266 258 P C -0.281 176.778 177.300 -0.401 0.000 1.195 258 P CA 0.205 62.885 63.100 -0.700 0.000 0.768 258 P CB 0.496 31.432 31.700 -1.274 0.000 0.838 259 G N 0.718 109.295 108.800 -0.372 0.000 2.619 259 G HA2 0.587 4.547 3.960 0.001 0.000 0.305 259 G HA3 0.587 4.547 3.960 0.001 0.000 0.305 259 G C -0.536 174.015 174.900 -0.582 0.000 1.330 259 G CA -0.198 44.701 45.100 -0.335 0.000 0.789 259 G HN 0.599 nan 8.290 nan 0.000 0.487 260 G N -0.896 107.493 108.800 -0.685 0.000 2.882 260 G HA2 0.627 4.587 3.960 0.001 0.000 0.164 260 G HA3 0.627 4.587 3.960 0.001 0.000 0.164 260 G C -0.888 173.404 174.900 -1.014 0.000 1.429 260 G CA -0.027 44.342 45.100 -1.219 0.000 1.059 260 G HN 0.454 nan 8.290 nan 0.000 0.581 261 P HA -0.042 nan 4.420 nan 0.000 0.218 261 P C 1.820 179.010 177.300 -0.184 0.000 1.149 261 P CA 1.753 64.803 63.100 -0.082 0.000 0.817 261 P CB -0.195 31.610 31.700 0.174 0.000 0.785 262 G N -0.098 108.586 108.800 -0.192 0.000 2.402 262 G HA2 -0.184 3.776 3.960 0.001 0.000 0.216 262 G HA3 -0.184 3.776 3.960 0.001 0.000 0.216 262 G C 1.492 176.201 174.900 -0.318 0.000 1.162 262 G CA 1.312 46.295 45.100 -0.195 0.000 0.777 262 G HN 0.198 nan 8.290 nan 0.000 0.539 263 T N 1.673 116.027 114.554 -0.334 0.000 2.821 263 T HA 0.084 4.434 4.350 0.001 0.000 0.267 263 T C 2.802 177.272 174.700 -0.383 0.000 1.046 263 T CA 1.322 63.213 62.100 -0.348 0.000 1.139 263 T CB -0.291 68.448 68.868 -0.216 0.000 0.871 263 T HN 0.350 nan 8.240 nan 0.000 0.454 264 A N 1.558 124.100 122.820 -0.463 0.000 1.902 264 A HA -0.144 4.177 4.320 0.001 0.000 0.217 264 A C 2.231 179.471 177.584 -0.574 0.000 1.181 264 A CA 1.855 53.515 52.037 -0.629 0.000 0.623 264 A CB -0.673 17.637 19.000 -1.150 0.000 0.818 264 A HN 0.598 nan 8.150 nan 0.000 0.443 265 E N -0.046 119.868 120.200 -0.477 0.000 2.049 265 E HA -0.285 4.066 4.350 0.001 0.000 0.198 265 E C 1.908 178.387 176.600 -0.201 0.000 1.007 265 E CA 1.804 58.097 56.400 -0.179 0.000 0.809 265 E CB -0.175 29.474 29.700 -0.086 0.000 0.749 265 E HN 0.761 nan 8.360 nan 0.000 0.450 266 E N 0.200 120.129 120.200 -0.452 0.000 2.077 266 E HA -0.203 4.148 4.350 0.001 0.000 0.193 266 E C 2.171 178.477 176.600 -0.491 0.000 0.989 266 E CA 1.023 56.947 56.400 -0.794 0.000 0.800 266 E CB -0.174 28.453 29.700 -1.787 0.000 0.746 266 E HN 0.205 nan 8.360 nan 0.000 0.452 267 L N 0.811 121.852 121.223 -0.305 0.000 2.042 267 L HA -0.190 4.151 4.340 0.001 0.000 0.210 267 L C 1.984 178.873 176.870 0.031 0.000 1.076 267 L CA 1.663 56.473 54.840 -0.049 0.000 0.749 267 L CB -0.267 41.746 42.059 -0.076 0.000 0.893 267 L HN 0.115 nan 8.230 nan 0.000 0.432 268 L N -2.265 118.978 121.223 0.032 0.000 2.217 268 L HA -0.180 4.161 4.340 0.001 0.000 0.211 268 L C 2.317 179.321 176.870 0.223 0.000 1.107 268 L CA 0.885 55.808 54.840 0.139 0.000 0.783 268 L CB -0.608 41.562 42.059 0.185 0.000 0.919 268 L HN 0.323 nan 8.230 nan 0.000 0.442 269 Y N 0.301 120.656 120.300 0.093 0.000 2.053 269 Y HA -0.343 4.207 4.550 0.001 0.000 0.277 269 Y C 2.417 178.309 175.900 -0.013 0.000 1.159 269 Y CA 2.114 60.296 58.100 0.136 0.000 1.125 269 Y CB -0.086 38.419 38.460 0.075 0.000 0.969 269 Y HN 0.097 nan 8.280 nan 0.000 0.492 270 I N -0.297 120.354 120.570 0.134 0.000 2.406 270 I HA -0.194 3.977 4.170 0.001 0.000 0.249 270 I C 1.983 178.053 176.117 -0.078 0.000 1.122 270 I CA 1.240 62.570 61.300 0.049 0.000 1.431 270 I CB -0.486 37.692 38.000 0.296 0.000 1.087 270 I HN 0.300 nan 8.210 nan 0.000 0.424 271 L N -0.041 121.174 121.223 -0.013 0.000 2.093 271 L HA -0.070 4.270 4.340 0.001 0.000 0.208 271 L C 2.500 179.298 176.870 -0.120 0.000 1.085 271 L CA 1.296 56.111 54.840 -0.042 0.000 0.755 271 L CB -1.349 40.750 42.059 0.066 0.000 0.904 271 L HN 0.386 nan 8.230 nan 0.000 0.435 272 G N 0.319 109.067 108.800 -0.087 0.000 2.422 272 G HA2 -0.118 3.842 3.960 0.001 0.000 0.218 272 G HA3 -0.118 3.842 3.960 0.001 0.000 0.218 272 G C 1.054 175.715 174.900 -0.398 0.000 1.146 272 G CA 0.138 45.202 45.100 -0.060 0.000 0.769 272 G HN 0.022 nan 8.290 nan 0.000 0.547 277 P HA -0.044 nan 4.420 nan 0.000 0.220 277 P C 0.891 178.273 177.300 0.138 0.000 1.148 277 P CA 0.970 64.088 63.100 0.030 0.000 0.803 277 P CB 0.364 32.032 31.700 -0.053 0.000 0.782 278 E N -0.902 119.485 120.200 0.311 0.000 2.472 278 E HA -0.063 4.287 4.350 0.001 0.000 0.200 278 E C 0.671 177.359 176.600 0.147 0.000 1.046 278 E CA 0.360 56.899 56.400 0.231 0.000 0.871 278 E CB -0.319 29.522 29.700 0.235 0.000 0.806 278 E HN 0.253 nan 8.360 nan 0.000 0.533 279 N N -0.463 118.324 118.700 0.145 0.000 2.234 279 N HA 0.124 4.865 4.740 0.001 0.000 0.227 279 N C 0.720 176.277 175.510 0.079 0.000 1.151 279 N CA 0.101 53.195 53.050 0.073 0.000 0.865 279 N CB 0.947 39.442 38.487 0.013 0.000 1.066 279 N HN 0.055 nan 8.380 nan 0.000 0.515 280 A N 0.886 123.763 122.820 0.096 0.000 2.015 280 A HA -0.134 4.187 4.320 0.001 0.000 0.219 280 A C 1.606 179.221 177.584 0.052 0.000 1.163 280 A CA 1.399 53.489 52.037 0.090 0.000 0.646 280 A CB -0.097 18.949 19.000 0.077 0.000 0.806 280 A HN 0.276 nan 8.150 nan 0.000 0.448 281 D N -0.556 119.876 120.400 0.054 0.000 2.340 281 D HA -0.038 4.602 4.640 0.001 0.000 0.220 281 D C 0.135 176.359 176.300 -0.127 0.000 1.039 281 D CA 0.056 54.076 54.000 0.034 0.000 0.866 281 D CB -0.411 40.469 40.800 0.133 0.000 0.913 281 D HN 0.285 nan 8.370 nan 0.000 0.523 282 Q N 2.409 122.125 119.800 -0.140 0.000 2.281 282 Q HA 0.211 4.551 4.340 0.001 0.000 0.267 282 Q C -1.706 174.151 176.000 -0.240 0.000 1.053 282 Q CA -0.875 54.746 55.803 -0.302 0.000 0.905 282 Q CB 1.048 29.720 28.738 -0.111 0.000 1.195 282 Q HN 0.370 nan 8.270 nan 0.000 0.398 286 I N 0.711 121.284 120.570 0.006 0.000 2.447 286 I HA 0.477 4.647 4.170 0.001 0.000 0.287 286 I C -0.533 175.597 176.117 0.022 0.000 1.023 286 I CA -0.978 60.330 61.300 0.013 0.000 1.083 286 I CB 2.370 40.425 38.000 0.091 0.000 1.245 286 I HN 0.025 nan 8.210 nan 0.000 0.434 287 V N 7.170 127.055 119.914 -0.048 0.000 2.407 287 V HA 0.372 4.492 4.120 0.001 0.000 0.291 287 V C -0.271 175.740 176.094 -0.139 0.000 1.018 287 V CA -0.595 61.660 62.300 -0.075 0.000 0.842 287 V CB 1.733 33.497 31.823 -0.100 0.000 0.996 287 V HN 0.387 nan 8.190 nan 0.000 0.426 288 L N 4.443 125.573 121.223 -0.154 0.000 2.305 288 L HA 0.714 5.054 4.340 0.001 0.000 0.281 288 L C 0.374 176.934 176.870 -0.518 0.000 1.085 288 L CA 0.890 55.544 54.840 -0.311 0.000 0.813 288 L CB 1.504 43.339 42.059 -0.374 0.000 1.157 288 L HN 0.784 nan 8.230 nan 0.000 0.436 289 T N 1.731 116.030 114.554 -0.424 0.000 2.932 289 T HA 0.845 5.195 4.350 0.001 0.000 0.318 289 T C -0.655 174.121 174.700 0.126 0.000 1.265 289 T CA -0.071 61.911 62.100 -0.197 0.000 1.036 289 T CB 1.427 70.284 68.868 -0.019 0.000 1.209 289 T HN 0.838 nan 8.240 nan 0.000 0.484 290 G N 3.043 111.813 108.800 -0.050 0.000 2.550 290 G HA2 0.713 4.673 3.960 0.001 0.000 0.293 290 G HA3 0.713 4.673 3.960 0.001 0.000 0.293 290 G C -3.342 170.903 174.900 -1.091 0.000 1.402 290 G CA -0.940 43.939 45.100 -0.368 0.000 0.784 290 G HN 0.612 nan 8.290 nan 0.000 0.482 291 P HA 0.206 nan 4.420 nan 0.000 0.274 291 P C 0.397 177.581 177.300 -0.193 0.000 1.260 291 P CA -0.212 62.571 63.100 -0.528 0.000 0.793 291 P CB 1.389 32.952 31.700 -0.227 0.000 1.048 292 K N 1.202 121.559 120.400 -0.070 0.000 2.044 292 K HA -0.234 4.087 4.320 0.001 0.000 0.210 292 K C 2.193 178.795 176.600 0.004 0.000 1.049 292 K CA 2.454 58.735 56.287 -0.010 0.000 0.927 292 K CB -1.033 31.474 32.500 0.012 0.000 0.713 292 K HN 0.570 nan 8.250 nan 0.000 0.443 293 Q N -0.313 119.481 119.800 -0.010 0.000 2.508 293 Q HA -0.077 4.263 4.340 0.001 0.000 0.214 293 Q C 1.031 177.035 176.000 0.008 0.000 0.979 293 Q CA 1.513 57.316 55.803 -0.000 0.000 0.911 293 Q CB -0.142 28.589 28.738 -0.011 0.000 0.969 293 Q HN 0.273 nan 8.270 nan 0.000 0.504 294 S N -1.519 114.188 115.700 0.011 0.000 2.557 294 S HA 0.124 4.594 4.470 0.001 0.000 0.223 294 S C 1.255 175.973 174.600 0.196 0.000 0.969 294 S CA -0.036 58.189 58.200 0.042 0.000 0.927 294 S CB 0.380 63.558 63.200 -0.036 0.000 0.806 294 S HN 0.445 nan 8.310 nan 0.000 0.489 295 E N 1.885 122.185 120.200 0.166 0.000 2.058 295 E HA -0.117 4.234 4.350 0.001 0.000 0.194 295 E C 2.165 178.876 176.600 0.186 0.000 0.997 295 E CA 1.546 58.062 56.400 0.193 0.000 0.801 295 E CB -0.401 29.365 29.700 0.110 0.000 0.746 295 E HN 0.747 nan 8.360 nan 0.000 0.450 296 A N -0.265 122.630 122.820 0.125 0.000 2.015 296 A HA -0.173 4.148 4.320 0.001 0.000 0.219 296 A C 1.958 179.589 177.584 0.079 0.000 1.163 296 A CA 1.221 53.312 52.037 0.091 0.000 0.646 296 A CB -0.739 18.299 19.000 0.063 0.000 0.806 296 A HN 0.554 nan 8.150 nan 0.000 0.448 297 Y N -0.665 119.608 120.300 -0.045 0.000 2.128 297 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 297 Y C 1.819 177.622 175.900 -0.161 0.000 1.154 297 Y CA 2.212 60.220 58.100 -0.153 0.000 1.149 297 Y CB -0.336 37.944 38.460 -0.301 0.000 0.976 297 Y HN 0.266 nan 8.280 nan 0.000 0.505 298 F N 0.042 120.073 119.950 0.135 0.000 2.293 298 F HA 0.028 4.556 4.527 0.001 0.000 0.297 298 F C 2.488 178.289 175.800 0.002 0.000 1.089 298 F CA 1.028 59.060 58.000 0.052 0.000 1.377 298 F CB -0.548 38.536 39.000 0.141 0.000 1.051 298 F HN -0.100 nan 8.300 nan 0.000 0.511 299 R N -0.322 120.290 120.500 0.187 0.000 2.103 299 R HA -0.194 4.147 4.340 0.001 0.000 0.242 299 R C 2.550 178.886 176.300 0.060 0.000 1.142 299 R CA 1.789 57.956 56.100 0.112 0.000 0.960 299 R CB -0.695 29.656 30.300 0.086 0.000 0.858 299 R HN 0.307 nan 8.270 nan 0.000 0.439 300 S N 0.400 116.095 115.700 -0.008 0.000 2.387 300 S HA -0.096 4.375 4.470 0.001 0.000 0.226 300 S C 1.913 176.484 174.600 -0.049 0.000 1.026 300 S CA 0.695 58.868 58.200 -0.046 0.000 0.972 300 S CB -0.020 63.117 63.200 -0.106 0.000 0.814 300 S HN 0.271 nan 8.310 nan 0.000 0.477 301 L N 1.711 122.847 121.223 -0.145 0.000 2.131 301 L HA 0.132 4.472 4.340 0.001 0.000 0.206 301 L C 2.068 178.998 176.870 0.100 0.000 1.087 301 L CA 2.054 56.834 54.840 -0.100 0.000 0.767 301 L CB -0.712 41.158 42.059 -0.315 0.000 0.917 301 L HN 0.279 nan 8.230 nan 0.000 0.441 302 D N -0.246 120.240 120.400 0.145 0.000 2.117 302 D HA -0.258 4.382 4.640 0.001 0.000 0.197 302 D C 2.199 178.608 176.300 0.182 0.000 0.987 302 D CA 1.390 55.520 54.000 0.216 0.000 0.829 302 D CB 0.021 40.966 40.800 0.241 0.000 0.961 302 D HN 0.271 nan 8.370 nan 0.000 0.460 303 K N -1.042 119.437 120.400 0.132 0.000 2.057 303 K HA -0.161 4.159 4.320 0.001 0.000 0.207 303 K C 2.206 178.870 176.600 0.106 0.000 1.049 303 K CA 0.861 57.208 56.287 0.100 0.000 0.931 303 K CB -0.432 32.111 32.500 0.072 0.000 0.714 303 K HN 0.167 nan 8.250 nan 0.000 0.440 304 F N 1.565 121.514 119.950 -0.001 0.000 2.091 304 F HA -0.278 4.249 4.527 0.001 0.000 0.299 304 F C 1.846 177.665 175.800 0.031 0.000 1.103 304 F CA 1.349 59.347 58.000 -0.003 0.000 1.228 304 F CB -0.058 38.920 39.000 -0.037 0.000 0.984 304 F HN -0.004 nan 8.300 nan 0.000 0.477 305 I N 0.532 121.216 120.570 0.189 0.000 2.252 305 I HA -0.224 3.946 4.170 0.001 0.000 0.245 305 I C 2.577 178.727 176.117 0.054 0.000 1.102 305 I CA 2.030 63.416 61.300 0.143 0.000 1.385 305 I CB -1.893 36.245 38.000 0.230 0.000 1.064 305 I HN 0.325 nan 8.210 nan 0.000 0.414 306 T N -2.204 112.395 114.554 0.076 0.000 2.985 306 T HA -0.056 4.295 4.350 0.001 0.000 0.266 306 T C 1.418 176.110 174.700 -0.014 0.000 1.076 306 T CA 0.757 62.887 62.100 0.051 0.000 1.135 306 T CB -0.239 68.669 68.868 0.068 0.000 0.890 306 T HN 0.129 nan 8.240 nan 0.000 0.480 307 D N 1.925 122.289 120.400 -0.060 0.000 2.224 307 D HA -0.020 4.621 4.640 0.001 0.000 0.205 307 D C 2.425 178.640 176.300 -0.141 0.000 0.965 307 D CA 1.758 55.701 54.000 -0.094 0.000 0.852 307 D CB -0.263 40.473 40.800 -0.106 0.000 0.947 307 D HN 0.718 nan 8.370 nan 0.000 0.494 308 T N -2.404 112.021 114.554 -0.215 0.000 3.046 308 T HA 0.160 4.510 4.350 0.001 0.000 0.242 308 T C 2.039 176.674 174.700 -0.109 0.000 1.018 308 T CA -0.011 61.950 62.100 -0.230 0.000 1.131 308 T CB -0.195 68.400 68.868 -0.455 0.000 0.904 308 T HN 0.049 nan 8.240 nan 0.000 0.459 309 L N 0.514 121.701 121.223 -0.061 0.000 2.425 309 L HA 0.524 4.864 4.340 0.001 0.000 0.215 309 L C 1.374 178.256 176.870 0.020 0.000 1.065 309 L CA 0.434 55.276 54.840 0.004 0.000 0.842 309 L CB -0.091 42.000 42.059 0.052 0.000 1.033 309 L HN 0.708 nan 8.230 nan 0.000 0.474 310 G N -0.114 108.697 108.800 0.019 0.000 2.357 310 G HA2 -0.148 3.812 3.960 0.001 0.000 0.643 310 G HA3 -0.148 3.812 3.960 0.001 0.000 0.643 310 G C 0.066 174.987 174.900 0.035 0.000 1.358 310 G CA -0.143 44.970 45.100 0.022 0.000 0.986 310 G HN 0.004 nan 8.290 nan 0.000 0.620 311 E N -0.020 120.191 120.200 0.018 0.000 2.265 311 E HA -0.065 4.285 4.350 0.001 0.000 0.196 311 E C 2.417 179.018 176.600 0.002 0.000 0.996 311 E CA 1.776 58.180 56.400 0.006 0.000 0.832 311 E CB -0.199 29.497 29.700 -0.007 0.000 0.756 311 E HN 0.962 nan 8.360 nan 0.000 0.491 312 A N 0.861 123.695 122.820 0.024 0.000 2.121 312 A HA 0.040 4.360 4.320 0.001 0.000 0.218 312 A C 2.290 179.951 177.584 0.129 0.000 1.154 312 A CA 1.294 53.358 52.037 0.045 0.000 0.679 312 A CB -0.390 18.646 19.000 0.059 0.000 0.795 312 A HN 0.360 nan 8.150 nan 0.000 0.458 313 A N -0.142 122.766 122.820 0.147 0.000 2.014 313 A HA -0.056 4.264 4.320 0.001 0.000 0.218 313 A C 2.106 179.813 177.584 0.204 0.000 1.163 313 A CA 1.671 53.861 52.037 0.256 0.000 0.652 313 A CB -0.323 18.814 19.000 0.229 0.000 0.808 313 A HN 0.441 nan 8.150 nan 0.000 0.449 314 R N 1.111 121.584 120.500 -0.046 0.000 2.193 314 R HA -0.039 4.301 4.340 0.001 0.000 0.213 314 R C 1.855 177.854 176.300 -0.501 0.000 1.055 314 R CA 1.602 57.436 56.100 -0.443 0.000 0.995 314 R CB -0.362 29.775 30.300 -0.271 0.000 0.893 314 R HN 0.617 nan 8.270 nan 0.000 0.459 315 K N -1.567 118.646 120.400 -0.312 0.000 2.525 315 K HA -0.080 4.240 4.320 0.001 0.000 0.192 315 K C 0.431 176.776 176.600 -0.424 0.000 1.029 315 K CA 1.292 57.358 56.287 -0.368 0.000 1.029 315 K CB -0.062 32.220 32.500 -0.363 0.000 0.814 315 K HN 0.372 nan 8.250 nan 0.000 0.503 316 H N -0.517 118.477 119.070 -0.126 0.000 2.595 316 H HA 0.116 4.673 4.556 0.001 0.000 0.265 316 H C -0.393 174.972 175.328 0.061 0.000 0.953 316 H CA 0.272 56.313 56.048 -0.011 0.000 1.197 316 H CB 0.207 30.006 29.762 0.063 0.000 1.438 316 H HN 0.359 nan 8.280 nan 0.000 0.531 317 Y N -0.917 119.427 120.300 0.073 0.000 2.576 317 Y HA 0.692 5.242 4.550 0.001 0.000 0.346 317 Y C -0.432 175.458 175.900 -0.016 0.000 1.018 317 Y CA -1.745 56.369 58.100 0.024 0.000 1.050 317 Y CB 1.363 39.848 38.460 0.042 0.000 1.280 317 Y HN -0.061 nan 8.280 nan 0.000 0.474 318 S N 1.995 117.763 115.700 0.113 0.000 2.689 318 S HA 0.820 5.290 4.470 0.001 0.000 0.306 318 S C -1.068 173.582 174.600 0.083 0.000 1.104 318 S CA -0.873 57.353 58.200 0.042 0.000 0.973 318 S CB 1.729 64.912 63.200 -0.030 0.000 1.121 318 S HN 0.701 nan 8.310 nan 0.000 0.523 319 I N 0.806 121.376 120.570 0.001 0.000 2.465 319 I HA 0.620 4.790 4.170 0.001 0.000 0.291 319 I C -0.440 175.601 176.117 -0.127 0.000 1.014 319 I CA -0.906 60.320 61.300 -0.124 0.000 1.093 319 I CB 1.975 39.903 38.000 -0.119 0.000 1.267 319 I HN 0.886 nan 8.210 nan 0.000 0.431 320 A N 7.820 130.536 122.820 -0.172 0.000 2.763 320 A HA 0.565 4.885 4.320 0.001 0.000 0.325 320 A C -0.566 176.981 177.584 -0.063 0.000 1.209 320 A CA -0.453 51.534 52.037 -0.083 0.000 0.764 320 A CB 0.176 19.149 19.000 -0.046 0.000 1.120 320 A HN 0.485 nan 8.150 nan 0.000 0.463 321 I N 1.618 122.157 120.570 -0.052 0.000 2.471 321 I HA 0.159 4.330 4.170 0.001 0.000 0.286 321 I C 0.763 176.902 176.117 0.036 0.000 1.079 321 I CA 0.669 61.952 61.300 -0.027 0.000 1.398 321 I CB 0.158 38.158 38.000 0.000 0.000 1.403 321 I HN 0.844 nan 8.210 nan 0.000 0.530 322 D N 4.194 124.629 120.400 0.059 0.000 2.907 322 D HA -0.230 4.410 4.640 0.001 0.000 0.226 322 D C -0.234 176.207 176.300 0.235 0.000 1.141 322 D CA 0.747 54.853 54.000 0.178 0.000 0.779 322 D CB -0.845 40.001 40.800 0.077 0.000 1.095 322 D HN 0.632 nan 8.370 nan 0.000 0.430 323 N N -0.592 118.270 118.700 0.271 0.000 2.675 323 N HA 0.299 5.039 4.740 0.001 0.000 0.254 323 N C -2.184 173.388 175.510 0.104 0.000 1.224 323 N CA -1.532 51.603 53.050 0.143 0.000 0.777 323 N CB 1.440 39.971 38.487 0.073 0.000 1.256 323 N HN -0.106 nan 8.380 nan 0.000 0.531 324 P HA -0.055 nan 4.420 nan 0.000 0.215 324 P C 0.988 178.243 177.300 -0.076 0.000 1.153 324 P CA 1.144 64.148 63.100 -0.161 0.000 0.853 324 P CB 0.365 31.890 31.700 -0.292 0.000 0.788 325 A N -0.578 122.215 122.820 -0.045 0.000 2.067 325 A HA -0.187 4.133 4.320 0.001 0.000 0.219 325 A C 2.268 179.832 177.584 -0.033 0.000 1.158 325 A CA 1.653 53.667 52.037 -0.038 0.000 0.661 325 A CB -0.961 18.024 19.000 -0.025 0.000 0.801 325 A HN 0.106 nan 8.150 nan 0.000 0.452 326 E N 0.091 120.279 120.200 -0.019 0.000 2.086 326 E HA 0.124 4.474 4.350 0.001 0.000 0.190 326 E C 2.071 178.653 176.600 -0.030 0.000 0.975 326 E CA 1.206 57.594 56.400 -0.019 0.000 0.813 326 E CB -0.465 29.231 29.700 -0.006 0.000 0.768 326 E HN 0.397 nan 8.360 nan 0.000 0.457 327 A N 1.037 123.840 122.820 -0.028 0.000 1.892 327 A HA -0.152 4.168 4.320 0.001 0.000 0.218 327 A C 2.440 179.985 177.584 -0.064 0.000 1.188 327 A CA 2.419 54.426 52.037 -0.050 0.000 0.631 327 A CB -1.117 17.855 19.000 -0.046 0.000 0.822 327 A HN 0.363 nan 8.150 nan 0.000 0.447 328 A N -0.936 121.847 122.820 -0.062 0.000 1.930 328 A HA -0.120 4.201 4.320 0.001 0.000 0.217 328 A C 2.251 179.797 177.584 -0.063 0.000 1.175 328 A CA 1.552 53.547 52.037 -0.069 0.000 0.627 328 A CB -0.446 18.507 19.000 -0.078 0.000 0.815 328 A HN 0.520 nan 8.150 nan 0.000 0.443 329 R N -0.673 119.794 120.500 -0.054 0.000 2.096 329 R HA 0.018 4.358 4.340 0.001 0.000 0.235 329 R C 0.450 176.721 176.300 -0.047 0.000 1.127 329 R CA 0.533 56.604 56.100 -0.049 0.000 0.968 329 R CB -0.373 29.903 30.300 -0.040 0.000 0.861 329 R HN 0.538 nan 8.270 nan 0.000 0.440 333 N N 2.546 121.218 118.700 -0.047 0.000 2.459 333 N HA 0.228 4.968 4.740 0.001 0.000 0.181 333 N C 0.716 176.202 175.510 -0.039 0.000 1.046 333 N CA 0.949 53.974 53.050 -0.041 0.000 0.904 333 N CB -0.342 38.123 38.487 -0.036 0.000 0.964 333 N HN 0.600 nan 8.380 nan 0.000 0.444 337 L N -0.064 121.154 121.223 -0.008 0.000 2.056 337 L HA -0.071 4.269 4.340 0.001 0.000 0.207 337 L C 2.062 178.961 176.870 0.047 0.000 1.078 337 L CA 1.052 55.902 54.840 0.016 0.000 0.749 337 L CB -0.513 41.545 42.059 -0.003 0.000 0.901 337 L HN -0.127 nan 8.230 nan 0.000 0.433 338 V N -0.481 119.447 119.914 0.023 0.000 2.358 338 V HA -0.238 3.883 4.120 0.001 0.000 0.246 338 V C 2.650 178.804 176.094 0.101 0.000 1.047 338 V CA 1.500 63.838 62.300 0.063 0.000 1.035 338 V CB -0.589 31.253 31.823 0.033 0.000 0.658 338 V HN 0.386 nan 8.190 nan 0.000 0.452 339 R N -0.157 120.343 120.500 -0.000 0.000 2.097 339 R HA -0.287 4.053 4.340 0.001 0.000 0.236 339 R C 2.493 178.906 176.300 0.188 0.000 1.135 339 R CA 2.467 58.572 56.100 0.008 0.000 0.934 339 R CB -0.304 29.919 30.300 -0.127 0.000 0.846 339 R HN 0.484 nan 8.270 nan 0.000 0.431 340 Q N -0.314 119.562 119.800 0.127 0.000 2.050 340 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 340 Q C 2.009 178.092 176.000 0.139 0.000 0.980 340 Q CA 1.990 57.868 55.803 0.124 0.000 0.840 340 Q CB -0.496 28.293 28.738 0.084 0.000 0.898 340 Q HN 0.492 nan 8.270 nan 0.000 0.424 341 H N -0.080 119.034 119.070 0.074 0.000 2.319 341 H HA -0.148 4.408 4.556 0.001 0.000 0.297 341 H C 1.667 177.051 175.328 0.094 0.000 1.097 341 H CA 1.868 57.959 56.048 0.072 0.000 1.285 341 H CB 0.309 30.109 29.762 0.062 0.000 1.368 341 H HN 0.150 nan 8.280 nan 0.000 0.495 342 R N 1.012 121.596 120.500 0.140 0.000 2.073 342 R HA -0.082 4.258 4.340 0.001 0.000 0.234 342 R C 2.549 178.853 176.300 0.006 0.000 1.134 342 R CA 0.669 56.830 56.100 0.102 0.000 0.952 342 R CB -0.543 29.941 30.300 0.306 0.000 0.850 342 R HN 0.395 nan 8.270 nan 0.000 0.433 343 K N 0.695 121.126 120.400 0.052 0.000 2.074 343 K HA -0.171 4.149 4.320 0.001 0.000 0.209 343 K C 1.533 178.110 176.600 -0.038 0.000 1.048 343 K CA 1.798 58.081 56.287 -0.007 0.000 0.926 343 K CB -0.093 32.436 32.500 0.049 0.000 0.713 343 K HN 0.106 nan 8.250 nan 0.000 0.444 344 D N 0.514 120.884 120.400 -0.050 0.000 2.149 344 D HA -0.136 4.504 4.640 0.001 0.000 0.198 344 D C 1.369 177.608 176.300 -0.102 0.000 0.990 344 D CA 1.155 55.112 54.000 -0.072 0.000 0.839 344 D CB 0.041 40.796 40.800 -0.075 0.000 0.948 344 D HN 0.111 nan 8.370 nan 0.000 0.460 345 K N 0.616 120.921 120.400 -0.157 0.000 2.444 345 K HA 0.040 4.361 4.320 0.001 0.000 0.193 345 K C -0.039 176.520 176.600 -0.068 0.000 1.024 345 K CA -0.045 56.166 56.287 -0.127 0.000 1.077 345 K CB 0.335 32.726 32.500 -0.182 0.000 0.833 345 K HN 0.219 nan 8.250 nan 0.000 0.517 346 E N 1.868 122.030 120.200 -0.065 0.000 2.328 346 E HA -0.209 4.142 4.350 0.001 0.000 0.233 346 E C -0.373 176.203 176.600 -0.040 0.000 1.219 346 E CA 0.545 56.910 56.400 -0.058 0.000 0.717 346 E CB -0.734 28.932 29.700 -0.057 0.000 1.210 346 E HN 0.237 nan 8.360 nan 0.000 0.381 347 D N -0.702 119.689 120.400 -0.016 0.000 2.268 347 D HA 0.567 5.207 4.640 0.001 0.000 0.249 347 D C -0.206 176.138 176.300 0.075 0.000 1.008 347 D CA -0.104 53.943 54.000 0.077 0.000 0.939 347 D CB 1.161 42.027 40.800 0.109 0.000 1.170 347 D HN 0.169 nan 8.370 nan 0.000 0.468 348 A N 1.993 124.940 122.820 0.213 0.000 2.425 348 A HA 0.106 4.427 4.320 0.001 0.000 0.249 348 A C 0.408 178.148 177.584 0.260 0.000 1.084 348 A CA -0.055 52.102 52.037 0.200 0.000 0.781 348 A CB 0.048 19.265 19.000 0.362 0.000 1.019 348 A HN 0.636 nan 8.150 nan 0.000 0.490 349 Y N 1.440 121.855 120.300 0.191 0.000 2.181 349 Y HA -0.114 4.436 4.550 0.001 0.000 0.288 349 Y C 2.709 178.796 175.900 0.312 0.000 1.146 349 Y CA 2.022 60.233 58.100 0.185 0.000 1.164 349 Y CB -0.527 37.994 38.460 0.101 0.000 0.982 349 Y HN 0.584 nan 8.280 nan 0.000 0.515 350 S N -1.729 114.240 115.700 0.449 0.000 2.501 350 S HA 0.082 4.552 4.470 0.001 0.000 0.220 350 S C -0.226 174.564 174.600 0.316 0.000 0.997 350 S CA 0.010 58.432 58.200 0.371 0.000 0.919 350 S CB -0.049 63.325 63.200 0.291 0.000 0.778 350 S HN 0.206 nan 8.310 nan 0.000 0.523 351 F N 2.166 122.196 119.950 0.133 0.000 2.671 351 F HA 0.421 4.948 4.527 0.000 0.000 0.332 351 F C -0.524 175.238 175.800 -0.064 0.000 1.189 351 F CA -1.107 56.870 58.000 -0.039 0.000 0.988 351 F CB 0.964 39.903 39.000 -0.102 0.000 1.258 351 F HN -0.198 nan 8.300 nan 0.000 0.471 352 N N 5.352 123.839 118.700 -0.355 0.000 2.819 352 N HA -0.013 4.727 4.740 0.001 0.000 0.284 352 N C 0.581 175.970 175.510 -0.201 0.000 1.196 352 N CA 0.190 53.137 53.050 -0.172 0.000 1.114 352 N CB -0.071 38.316 38.487 -0.167 0.000 1.437 352 N HN 0.783 nan 8.380 nan 0.000 0.518 353 W N 0.765 122.111 121.300 0.076 0.000 2.363 353 W HA -0.177 4.483 4.660 0.001 0.000 0.296 353 W C 2.458 178.998 176.519 0.036 0.000 1.212 353 W CA 1.037 58.453 57.345 0.118 0.000 1.260 353 W CB -0.203 29.332 29.460 0.125 0.000 1.131 353 W HN 0.492 nan 8.180 nan 0.000 0.530 354 S N -0.020 115.833 115.700 0.255 0.000 2.453 354 S HA -0.059 4.411 4.470 0.001 0.000 0.231 354 S C 0.888 175.547 174.600 0.098 0.000 1.005 354 S CA 0.013 58.307 58.200 0.157 0.000 0.949 354 S CB -0.624 62.650 63.200 0.123 0.000 0.774 354 S HN 0.077 nan 8.310 nan 0.000 0.510 355 L N 2.529 123.787 121.223 0.059 0.000 2.540 355 L HA 0.329 4.669 4.340 0.001 0.000 0.276 355 L C 0.072 176.918 176.870 -0.041 0.000 1.212 355 L CA 0.308 55.143 54.840 -0.007 0.000 0.893 355 L CB 0.248 42.270 42.059 -0.062 0.000 1.138 355 L HN 0.105 nan 8.230 nan 0.000 0.491 356 K N 5.785 126.125 120.400 -0.100 0.000 2.284 356 K HA 0.433 4.754 4.320 0.001 0.000 0.287 356 K C -1.018 175.430 176.600 -0.254 0.000 1.081 356 K CA 0.120 56.294 56.287 -0.188 0.000 0.910 356 K CB 0.065 32.371 32.500 -0.323 0.000 1.088 356 K HN 0.595 nan 8.250 nan 0.000 0.478 357 I N 5.761 126.237 120.570 -0.156 0.000 2.359 357 I HA 0.142 4.313 4.170 0.001 0.000 0.284 357 I C 0.284 176.393 176.117 -0.014 0.000 1.018 357 I CA -0.809 60.410 61.300 -0.135 0.000 1.173 357 I CB 1.151 39.119 38.000 -0.053 0.000 1.326 357 I HN 0.659 nan 8.210 nan 0.000 0.462 358 E N 8.044 128.266 120.200 0.036 0.000 2.390 358 E HA 0.187 4.537 4.350 0.001 0.000 0.261 358 E C -1.968 174.760 176.600 0.213 0.000 1.076 358 E CA -1.691 54.792 56.400 0.139 0.000 0.905 358 E CB 0.513 30.338 29.700 0.208 0.000 0.984 358 E HN 0.322 nan 8.360 nan 0.000 0.427 359 P HA -0.194 nan 4.420 nan 0.000 0.234 359 P C 0.676 178.031 177.300 0.091 0.000 1.167 359 P CA 1.007 64.183 63.100 0.127 0.000 0.763 359 P CB 0.060 31.819 31.700 0.099 0.000 0.835 360 E N -0.865 119.358 120.200 0.037 0.000 2.482 360 E HA -0.077 4.274 4.350 0.001 0.000 0.196 360 E C 0.920 177.333 176.600 -0.313 0.000 1.047 360 E CA 0.672 56.983 56.400 -0.149 0.000 0.869 360 E CB -0.752 28.795 29.700 -0.255 0.000 0.836 360 E HN 0.301 nan 8.360 nan 0.000 0.520 361 F N 0.822 120.806 119.950 0.058 0.000 2.731 361 F HA 0.245 4.773 4.527 0.001 0.000 0.298 361 F C 2.320 178.258 175.800 0.229 0.000 1.106 361 F CA 0.119 58.193 58.000 0.123 0.000 1.329 361 F CB 0.485 39.450 39.000 -0.058 0.000 1.100 361 F HN -0.095 nan 8.300 nan 0.000 0.592 362 Q N -0.290 119.683 119.800 0.288 0.000 2.396 362 Q HA 0.116 4.456 4.340 0.001 0.000 0.220 362 Q C 0.329 176.430 176.000 0.167 0.000 0.900 362 Q CA -0.133 55.808 55.803 0.230 0.000 0.925 362 Q CB 0.448 29.300 28.738 0.190 0.000 1.065 362 Q HN 0.182 nan 8.270 nan 0.000 0.535 363 L N 3.388 124.691 121.223 0.133 0.000 2.562 363 L HA 0.133 4.474 4.340 0.001 0.000 0.271 363 L C -2.451 174.500 176.870 0.135 0.000 1.167 363 L CA -1.421 53.487 54.840 0.114 0.000 0.917 363 L CB 0.326 42.435 42.059 0.084 0.000 1.187 363 L HN -0.156 nan 8.230 nan 0.000 0.482 364 P HA 0.047 nan 4.420 nan 0.000 0.267 364 P C -1.325 176.073 177.300 0.165 0.000 1.209 364 P CA 0.208 63.386 63.100 0.131 0.000 0.763 364 P CB 0.161 31.917 31.700 0.092 0.000 0.816 365 F N 3.318 123.271 119.950 0.004 0.000 2.361 365 F HA 0.310 4.837 4.527 0.001 0.000 0.364 365 F C 0.136 175.919 175.800 -0.027 0.000 1.117 365 F CA -1.019 56.968 58.000 -0.022 0.000 1.071 365 F CB 0.881 39.860 39.000 -0.036 0.000 1.188 365 F HN 0.188 nan 8.300 nan 0.000 0.464 366 E N 7.860 127.779 120.200 -0.470 0.000 2.044 366 E HA 0.285 4.635 4.350 0.001 0.000 0.282 366 E C -2.439 173.662 176.600 -0.832 0.000 1.031 366 E CA -2.022 54.101 56.400 -0.463 0.000 0.824 366 E CB 0.593 30.152 29.700 -0.236 0.000 1.076 366 E HN 0.320 nan 8.360 nan 0.000 0.395 367 P HA 0.099 nan 4.420 nan 0.000 0.276 367 P C -1.237 175.741 177.300 -0.538 0.000 1.264 367 P CA -0.293 62.312 63.100 -0.826 0.000 0.769 367 P CB 0.572 32.024 31.700 -0.413 0.000 0.840 368 N N 0.326 118.675 118.700 -0.585 0.000 2.972 368 N HA 0.263 5.003 4.740 0.001 0.000 0.262 368 N C 0.472 175.811 175.510 -0.284 0.000 1.478 368 N CA -0.785 52.120 53.050 -0.242 0.000 0.841 368 N CB 0.329 38.774 38.487 -0.071 0.000 1.512 368 N HN 0.098 nan 8.380 nan 0.000 0.548 369 H N -0.707 118.398 119.070 0.058 0.000 2.353 369 H HA -0.035 4.521 4.556 0.001 0.000 0.300 369 H C 1.272 176.600 175.328 0.001 0.000 1.090 369 H CA 2.098 58.203 56.048 0.096 0.000 1.327 369 H CB 0.132 29.949 29.762 0.091 0.000 1.383 369 H HN 0.749 nan 8.280 nan 0.000 0.508 370 E N 0.761 121.004 120.200 0.072 0.000 2.031 370 E HA -0.120 4.230 4.350 0.001 0.000 0.193 370 E C 1.107 177.707 176.600 0.000 0.000 0.994 370 E CA 0.912 57.330 56.400 0.030 0.000 0.800 370 E CB 0.103 29.806 29.700 0.005 0.000 0.752 370 E HN 0.469 nan 8.360 nan 0.000 0.447 374 N N 0.970 119.683 118.700 0.022 0.000 2.521 374 N HA 0.146 4.886 4.740 0.001 0.000 0.188 374 N C 0.266 175.754 175.510 -0.035 0.000 1.146 374 N CA 0.408 53.477 53.050 0.032 0.000 0.893 374 N CB -0.306 38.212 38.487 0.051 0.000 0.975 374 N HN 0.575 nan 8.380 nan 0.000 0.451 375 L N 1.012 122.159 121.223 -0.127 0.000 2.462 375 L HA 0.027 4.367 4.340 0.001 0.000 0.272 375 L C 0.677 177.405 176.870 -0.235 0.000 1.166 375 L CA 0.152 54.878 54.840 -0.190 0.000 0.880 375 L CB 0.363 42.273 42.059 -0.249 0.000 1.142 375 L HN 0.012 nan 8.230 nan 0.000 0.473 376 D N 5.310 125.606 120.400 -0.173 0.000 2.422 376 D HA 0.182 4.822 4.640 0.001 0.000 0.227 376 D C -0.148 175.992 176.300 -0.267 0.000 1.190 376 D CA -0.199 53.696 54.000 -0.176 0.000 0.905 376 D CB 0.684 41.471 40.800 -0.021 0.000 1.034 376 D HN 0.371 nan 8.370 nan 0.000 0.507 377 L N 5.223 126.167 121.223 -0.465 0.000 3.048 377 L HA 0.191 4.531 4.340 0.001 0.000 0.234 377 L C 0.113 176.752 176.870 -0.385 0.000 1.318 377 L CA -0.440 54.185 54.840 -0.358 0.000 1.109 377 L CB 0.058 41.937 42.059 -0.301 0.000 1.480 377 L HN 0.230 nan 8.230 nan 0.000 0.495 378 H N 0.296 119.351 119.070 -0.025 0.000 2.457 378 H HA 0.200 4.756 4.556 0.001 0.000 0.335 378 H C 0.588 175.905 175.328 -0.020 0.000 1.115 378 H CA -0.609 55.432 56.048 -0.010 0.000 1.219 378 H CB 2.940 32.705 29.762 0.004 0.000 1.471 378 H HN 0.185 nan 8.280 nan 0.000 0.491 379 L N 2.240 123.523 121.223 0.099 0.000 2.478 379 L HA 0.005 4.345 4.340 0.001 0.000 0.223 379 L C 1.058 177.946 176.870 0.030 0.000 1.140 379 L CA 0.460 55.320 54.840 0.032 0.000 0.842 379 L CB -0.016 42.048 42.059 0.008 0.000 0.953 379 L HN 0.483 nan 8.230 nan 0.000 0.452 380 N N 0.821 119.550 118.700 0.047 0.000 2.968 380 N HA 0.091 4.832 4.740 0.001 0.000 0.271 380 N C -0.683 174.850 175.510 0.039 0.000 1.174 380 N CA 0.038 53.106 53.050 0.030 0.000 1.096 380 N CB 0.240 38.736 38.487 0.015 0.000 1.403 380 N HN 0.437 nan 8.380 nan 0.000 0.522 381 Q N 0.601 120.418 119.800 0.029 0.000 2.587 381 Q HA 0.370 4.710 4.340 0.001 0.000 0.293 381 Q C -0.575 175.432 176.000 0.012 0.000 1.083 381 Q CA -0.843 54.972 55.803 0.021 0.000 0.792 381 Q CB 2.204 30.951 28.738 0.016 0.000 1.484 381 Q HN 0.309 nan 8.270 nan 0.000 0.446 382 R N 1.181 121.686 120.500 0.009 0.000 2.538 382 R HA -0.015 4.326 4.340 0.001 0.000 0.282 382 R C -1.732 174.578 176.300 0.017 0.000 1.009 382 R CA -0.848 55.258 56.100 0.009 0.000 1.063 382 R CB 0.289 30.593 30.300 0.008 0.000 0.945 382 R HN 0.338 nan 8.270 nan 0.000 0.414 383 P HA -0.116 nan 4.420 nan 0.000 0.220 383 P C 0.089 177.424 177.300 0.057 0.000 1.148 383 P CA 1.112 64.230 63.100 0.029 0.000 0.803 383 P CB 0.315 32.032 31.700 0.028 0.000 0.782 384 E N -0.570 119.676 120.200 0.077 0.000 2.077 384 E HA -0.111 4.240 4.350 0.001 0.000 0.193 384 E C 1.899 178.586 176.600 0.145 0.000 0.989 384 E CA 1.122 57.621 56.400 0.165 0.000 0.800 384 E CB -0.877 28.938 29.700 0.191 0.000 0.746 384 E HN 0.064 nan 8.360 nan 0.000 0.452 385 V N 0.831 120.773 119.914 0.047 0.000 2.548 385 V HA -0.154 3.966 4.120 0.001 0.000 0.249 385 V C 2.126 178.180 176.094 -0.068 0.000 1.055 385 V CA 0.959 63.233 62.300 -0.044 0.000 1.065 385 V CB -0.385 31.420 31.823 -0.030 0.000 0.681 385 V HN 0.196 nan 8.190 nan 0.000 0.462 386 L N 1.418 122.628 121.223 -0.023 0.000 2.046 386 L HA -0.072 4.268 4.340 0.001 0.000 0.208 386 L C 2.502 179.366 176.870 -0.010 0.000 1.077 386 L CA 2.297 57.120 54.840 -0.028 0.000 0.747 386 L CB -1.019 41.032 42.059 -0.013 0.000 0.896 386 L HN 0.223 nan 8.230 nan 0.000 0.432 387 A N -0.533 122.316 122.820 0.048 0.000 1.908 387 A HA -0.145 4.175 4.320 0.001 0.000 0.218 387 A C 2.452 180.076 177.584 0.068 0.000 1.181 387 A CA 1.932 54.043 52.037 0.122 0.000 0.627 387 A CB -1.167 17.964 19.000 0.218 0.000 0.818 387 A HN 0.574 nan 8.150 nan 0.000 0.445 388 A N 0.060 122.797 122.820 -0.139 0.000 1.933 388 A HA -0.175 4.146 4.320 0.001 0.000 0.218 388 A C 1.949 179.349 177.584 -0.307 0.000 1.175 388 A CA 1.586 53.322 52.037 -0.501 0.000 0.628 388 A CB -0.552 17.905 19.000 -0.905 0.000 0.814 388 A HN 0.615 nan 8.150 nan 0.000 0.444 389 N N -0.151 118.413 118.700 -0.226 0.000 2.300 389 N HA -0.004 4.736 4.740 0.001 0.000 0.179 389 N C 1.696 177.088 175.510 -0.196 0.000 1.016 389 N CA 1.009 53.915 53.050 -0.239 0.000 0.876 389 N CB -0.230 38.135 38.487 -0.205 0.000 0.979 389 N HN 0.456 nan 8.380 nan 0.000 0.432 390 L N 0.982 122.160 121.223 -0.075 0.000 2.056 390 L HA -0.077 4.263 4.340 0.001 0.000 0.207 390 L C 2.701 179.653 176.870 0.137 0.000 1.078 390 L CA 0.742 55.598 54.840 0.028 0.000 0.749 390 L CB -0.316 41.859 42.059 0.194 0.000 0.901 390 L HN 0.081 nan 8.230 nan 0.000 0.433 391 R N 0.874 121.447 120.500 0.122 0.000 2.112 391 R HA -0.214 4.126 4.340 0.001 0.000 0.242 391 R C 2.362 178.658 176.300 -0.007 0.000 1.137 391 R CA 1.952 58.128 56.100 0.127 0.000 0.944 391 R CB -0.382 30.004 30.300 0.142 0.000 0.857 391 R HN 0.356 nan 8.270 nan 0.000 0.435 392 R N -0.471 119.883 120.500 -0.244 0.000 2.081 392 R HA -0.066 4.274 4.340 0.001 0.000 0.235 392 R C 2.373 178.420 176.300 -0.421 0.000 1.131 392 R CA 1.351 57.084 56.100 -0.611 0.000 0.960 392 R CB -0.412 29.191 30.300 -1.162 0.000 0.856 392 R HN 0.276 nan 8.270 nan 0.000 0.436 393 A N 0.892 123.526 122.820 -0.311 0.000 1.883 393 A HA -0.182 4.139 4.320 0.001 0.000 0.217 393 A C 1.907 179.369 177.584 -0.203 0.000 1.186 393 A CA 1.395 53.269 52.037 -0.273 0.000 0.624 393 A CB -0.679 18.097 19.000 -0.372 0.000 0.822 393 A HN 0.213 nan 8.150 nan 0.000 0.444 394 F N 1.247 121.159 119.950 -0.063 0.000 2.234 394 F HA -0.126 4.402 4.527 0.001 0.000 0.299 394 F C 2.756 178.556 175.800 -0.001 0.000 1.087 394 F CA 1.486 59.466 58.000 -0.033 0.000 1.340 394 F CB -0.429 38.550 39.000 -0.035 0.000 1.031 394 F HN 0.192 nan 8.300 nan 0.000 0.500 395 S N -0.277 115.530 115.700 0.177 0.000 2.399 395 S HA -0.116 4.354 4.470 0.001 0.000 0.231 395 S C 2.466 177.184 174.600 0.196 0.000 1.022 395 S CA 1.017 59.316 58.200 0.165 0.000 0.983 395 S CB -1.111 62.200 63.200 0.185 0.000 0.803 395 S HN 0.469 nan 8.310 nan 0.000 0.480 396 G N 1.800 110.718 108.800 0.197 0.000 2.394 396 G HA2 -0.107 3.853 3.960 0.001 0.000 0.215 396 G HA3 -0.107 3.853 3.960 0.001 0.000 0.215 396 G C 1.428 176.529 174.900 0.336 0.000 1.165 396 G CA 0.828 46.035 45.100 0.177 0.000 0.784 396 G HN 0.436 nan 8.290 nan 0.000 0.535 397 V N 0.802 120.862 119.914 0.242 0.000 2.332 397 V HA -0.201 3.919 4.120 0.001 0.000 0.248 397 V C 3.016 179.249 176.094 0.232 0.000 1.055 397 V CA 1.623 64.067 62.300 0.241 0.000 1.038 397 V CB -0.653 31.229 31.823 0.098 0.000 0.651 397 V HN 0.241 nan 8.190 nan 0.000 0.450 398 V N 0.339 120.362 119.914 0.182 0.000 2.261 398 V HA -0.249 3.871 4.120 0.001 0.000 0.246 398 V C 2.750 178.926 176.094 0.136 0.000 1.047 398 V CA 2.089 64.463 62.300 0.123 0.000 1.015 398 V CB -1.225 30.642 31.823 0.074 0.000 0.642 398 V HN 0.556 nan 8.190 nan 0.000 0.446 399 A N 0.590 123.515 122.820 0.176 0.000 1.908 399 A HA -0.117 4.203 4.320 0.001 0.000 0.218 399 A C 2.410 180.121 177.584 0.212 0.000 1.181 399 A CA 2.021 54.167 52.037 0.182 0.000 0.627 399 A CB -1.275 17.841 19.000 0.194 0.000 0.818 399 A HN 0.549 nan 8.150 nan 0.000 0.445 400 G N -0.414 108.563 108.800 0.295 0.000 2.432 400 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 400 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 400 G C 1.393 176.362 174.900 0.115 0.000 1.135 400 G CA 1.108 46.284 45.100 0.127 0.000 0.767 400 G HN 0.535 nan 8.290 nan 0.000 0.550 401 N N -0.038 118.764 118.700 0.170 0.000 2.173 401 N HA -0.050 4.690 4.740 0.001 0.000 0.184 401 N C 2.262 177.837 175.510 0.110 0.000 1.025 401 N CA 1.929 55.084 53.050 0.175 0.000 0.852 401 N CB -0.076 38.515 38.487 0.174 0.000 0.998 401 N HN 0.407 nan 8.380 nan 0.000 0.427 402 V N -3.240 116.719 119.914 0.076 0.000 3.562 402 V HA 0.381 4.501 4.120 0.001 0.000 0.270 402 V C 0.336 176.447 176.094 0.028 0.000 1.418 402 V CA -0.121 62.199 62.300 0.033 0.000 1.033 402 V CB 0.029 31.836 31.823 -0.026 0.000 0.820 402 V HN -0.160 nan 8.190 nan 0.000 0.441 403 K N 1.219 121.647 120.400 0.048 0.000 2.205 403 K HA 0.753 5.073 4.320 0.001 0.000 0.279 403 K C 1.219 177.850 176.600 0.052 0.000 1.027 403 K CA 0.576 56.891 56.287 0.046 0.000 0.932 403 K CB 1.607 34.142 32.500 0.059 0.000 1.032 403 K HN 0.236 nan 8.250 nan 0.000 0.466 404 A N 3.349 126.194 122.820 0.042 0.000 1.902 404 A HA -0.175 4.145 4.320 0.001 0.000 0.217 404 A C 1.571 179.186 177.584 0.052 0.000 1.181 404 A CA 1.541 53.603 52.037 0.041 0.000 0.623 404 A CB -0.385 18.635 19.000 0.034 0.000 0.818 404 A HN 0.863 nan 8.150 nan 0.000 0.443 405 E N -0.301 119.934 120.200 0.059 0.000 2.158 405 E HA -0.037 4.314 4.350 0.001 0.000 0.191 405 E C 1.973 178.636 176.600 0.104 0.000 0.982 405 E CA 1.157 57.600 56.400 0.071 0.000 0.823 405 E CB -1.036 28.700 29.700 0.059 0.000 0.766 405 E HN 0.427 nan 8.360 nan 0.000 0.468 406 G N 1.647 110.519 108.800 0.120 0.000 2.421 406 G HA2 -0.124 3.836 3.960 0.001 0.000 0.217 406 G HA3 -0.124 3.836 3.960 0.001 0.000 0.217 406 G C 1.728 176.681 174.900 0.089 0.000 1.143 406 G CA 0.520 45.729 45.100 0.182 0.000 0.784 406 G HN 0.193 nan 8.290 nan 0.000 0.541 407 I N -0.179 120.428 120.570 0.060 0.000 2.252 407 I HA -0.105 4.066 4.170 0.001 0.000 0.245 407 I C 2.975 179.108 176.117 0.027 0.000 1.102 407 I CA 0.821 62.136 61.300 0.025 0.000 1.385 407 I CB -0.087 37.932 38.000 0.032 0.000 1.064 407 I HN 0.049 nan 8.210 nan 0.000 0.414 408 R N 0.362 120.894 120.500 0.053 0.000 2.096 408 R HA -0.151 4.189 4.340 0.001 0.000 0.235 408 R C 2.245 178.606 176.300 0.101 0.000 1.127 408 R CA 1.097 57.232 56.100 0.059 0.000 0.968 408 R CB -0.084 30.254 30.300 0.062 0.000 0.861 408 R HN 0.290 nan 8.270 nan 0.000 0.440 409 E N 0.276 120.578 120.200 0.170 0.000 2.077 409 E HA -0.195 4.155 4.350 0.001 0.000 0.193 409 E C 1.906 178.689 176.600 0.304 0.000 0.989 409 E CA 1.095 57.693 56.400 0.331 0.000 0.800 409 E CB -0.078 29.871 29.700 0.415 0.000 0.746 409 E HN 0.258 nan 8.360 nan 0.000 0.452 410 I N 1.314 121.917 120.570 0.055 0.000 2.546 410 I HA -0.178 3.992 4.170 0.001 0.000 0.255 410 I C 2.124 178.230 176.117 -0.018 0.000 1.163 410 I CA 0.999 62.269 61.300 -0.049 0.000 1.457 410 I CB 0.004 37.870 38.000 -0.224 0.000 1.092 410 I HN 0.048 nan 8.210 nan 0.000 0.434 411 E N 0.184 120.374 120.200 -0.016 0.000 2.072 411 E HA -0.178 4.173 4.350 0.001 0.000 0.190 411 E C 1.949 178.500 176.600 -0.082 0.000 0.982 411 E CA 0.980 57.355 56.400 -0.042 0.000 0.803 411 E CB 0.014 29.696 29.700 -0.031 0.000 0.755 411 E HN 0.499 nan 8.360 nan 0.000 0.453 412 R N -0.853 119.570 120.500 -0.128 0.000 2.397 412 R HA 0.127 4.468 4.340 0.001 0.000 0.241 412 R C 0.849 176.806 176.300 -0.571 0.000 0.914 412 R CA 0.375 56.292 56.100 -0.306 0.000 1.071 412 R CB 0.317 30.420 30.300 -0.329 0.000 1.116 412 R HN 0.187 nan 8.270 nan 0.000 0.524 413 H N 0.121 119.121 119.070 -0.117 0.000 3.233 413 H HA 0.275 4.832 4.556 0.001 0.000 0.263 413 H C 0.676 175.871 175.328 -0.222 0.000 1.168 413 H CA 0.447 56.330 56.048 -0.276 0.000 1.159 413 H CB 1.471 30.848 29.762 -0.643 0.000 1.593 413 H HN 0.406 nan 8.280 nan 0.000 0.580 414 G N 2.486 111.293 108.800 0.011 0.000 2.796 414 G HA2 -0.211 3.750 3.960 0.001 0.000 0.571 414 G HA3 -0.211 3.750 3.960 0.001 0.000 0.571 414 G C -2.687 172.326 174.900 0.188 0.000 1.370 414 G CA -0.850 44.282 45.100 0.052 0.000 0.856 414 G HN 0.029 nan 8.290 nan 0.000 0.538 415 P HA 0.245 nan 4.420 nan 0.000 0.267 415 P C 0.212 177.584 177.300 0.121 0.000 1.201 415 P CA 0.200 63.292 63.100 -0.014 0.000 0.775 415 P CB 0.162 31.835 31.700 -0.045 0.000 0.854 416 F N 0.632 120.589 119.950 0.012 0.000 2.529 416 F HA 0.078 4.605 4.527 0.001 0.000 0.365 416 F C 1.673 177.503 175.800 0.049 0.000 1.102 416 F CA 0.160 58.102 58.000 -0.097 0.000 1.271 416 F CB 0.481 39.427 39.000 -0.090 0.000 1.120 416 F HN 0.285 nan 8.300 nan 0.000 0.579 420 G N -0.025 108.828 108.800 0.088 0.000 2.392 420 G HA2 0.275 4.236 3.960 0.001 0.000 0.260 420 G HA3 0.275 4.236 3.960 0.001 0.000 0.260 420 G C -1.586 173.395 174.900 0.135 0.000 1.226 420 G CA -0.757 44.319 45.100 -0.040 0.000 0.913 420 G HN 0.732 nan 8.290 nan 0.000 0.483 421 D N 1.711 122.198 120.400 0.145 0.000 2.472 421 D HA 0.347 4.987 4.640 0.001 0.000 0.248 421 D C -1.250 175.088 176.300 0.064 0.000 1.174 421 D CA -0.559 53.520 54.000 0.131 0.000 0.883 421 D CB 1.783 42.644 40.800 0.102 0.000 1.149 421 D HN 0.012 nan 8.370 nan 0.000 0.488 422 P HA -0.098 nan 4.420 nan 0.000 0.226 422 P C 0.740 178.058 177.300 0.031 0.000 1.153 422 P CA 0.547 63.675 63.100 0.047 0.000 0.777 422 P CB 0.340 32.066 31.700 0.043 0.000 0.794 423 V N -2.528 117.399 119.914 0.021 0.000 3.565 423 V HA 0.085 4.205 4.120 0.001 0.000 0.260 423 V C 1.253 177.344 176.094 -0.005 0.000 1.231 423 V CA -0.241 62.065 62.300 0.010 0.000 1.100 423 V CB -0.847 30.979 31.823 0.005 0.000 0.807 423 V HN 0.024 nan 8.190 nan 0.000 0.454 430 Q N 0.703 120.510 119.800 0.010 0.000 2.061 430 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 430 Q C 1.990 177.919 176.000 -0.118 0.000 0.984 430 Q CA 2.109 57.899 55.803 -0.021 0.000 0.846 430 Q CB -0.262 28.478 28.738 0.004 0.000 0.902 430 Q HN 0.388 nan 8.270 nan 0.000 0.421 431 L N -0.411 120.689 121.223 -0.204 0.000 2.109 431 L HA -0.074 4.267 4.340 0.001 0.000 0.207 431 L C 1.906 178.289 176.870 -0.811 0.000 1.086 431 L CA 1.072 55.605 54.840 -0.512 0.000 0.760 431 L CB -0.385 41.277 42.059 -0.662 0.000 0.910 431 L HN 0.332 nan 8.230 nan 0.000 0.437 432 L N -0.127 120.807 121.223 -0.482 0.000 2.083 432 L HA -0.173 4.167 4.340 0.001 0.000 0.209 432 L C 2.325 179.178 176.870 -0.028 0.000 1.083 432 L CA 1.437 56.099 54.840 -0.297 0.000 0.752 432 L CB -1.562 40.389 42.059 -0.180 0.000 0.899 432 L HN 0.406 nan 8.230 nan 0.000 0.433 433 N N -0.352 118.348 118.700 -0.000 0.000 2.270 433 N HA -0.150 4.590 4.740 0.001 0.000 0.181 433 N C 1.301 176.835 175.510 0.040 0.000 1.016 433 N CA 0.977 54.070 53.050 0.073 0.000 0.870 433 N CB 0.049 38.572 38.487 0.059 0.000 0.979 433 N HN 0.364 nan 8.380 nan 0.000 0.431 434 D N 0.521 120.886 120.400 -0.059 0.000 2.117 434 D HA -0.119 4.521 4.640 0.001 0.000 0.197 434 D C 1.743 178.130 176.300 0.146 0.000 0.987 434 D CA 0.752 54.744 54.000 -0.013 0.000 0.829 434 D CB -0.295 40.436 40.800 -0.114 0.000 0.961 434 D HN 0.170 nan 8.370 nan 0.000 0.460 435 F N 0.930 120.892 119.950 0.020 0.000 2.171 435 F HA -0.123 4.405 4.527 0.001 0.000 0.300 435 F C 2.540 178.335 175.800 -0.008 0.000 1.090 435 F CA 0.142 58.142 58.000 0.001 0.000 1.293 435 F CB -1.201 37.790 39.000 -0.015 0.000 1.013 435 F HN -0.148 nan 8.300 nan 0.000 0.486 436 V N 0.058 120.114 119.914 0.237 0.000 2.307 436 V HA -0.242 3.878 4.120 0.001 0.000 0.245 436 V C 2.663 178.832 176.094 0.125 0.000 1.045 436 V CA 1.686 64.095 62.300 0.181 0.000 1.024 436 V CB -1.436 30.556 31.823 0.282 0.000 0.651 436 V HN 0.317 nan 8.190 nan 0.000 0.449 437 A N -0.862 122.026 122.820 0.113 0.000 1.972 437 A HA -0.264 4.056 4.320 0.001 0.000 0.219 437 A C 2.061 179.681 177.584 0.059 0.000 1.169 437 A CA 1.800 53.883 52.037 0.077 0.000 0.635 437 A CB -0.411 18.627 19.000 0.064 0.000 0.810 437 A HN 0.636 nan 8.150 nan 0.000 0.446 438 Q N -0.834 119.009 119.800 0.071 0.000 2.360 438 Q HA 0.097 4.437 4.340 0.001 0.000 0.202 438 Q C -0.409 175.583 176.000 -0.012 0.000 0.915 438 Q CA -0.141 55.684 55.803 0.038 0.000 0.943 438 Q CB 0.310 29.091 28.738 0.071 0.000 1.064 438 Q HN 0.604 nan 8.270 nan 0.000 0.511 439 N N 1.388 120.081 118.700 -0.011 0.000 2.740 439 N HA -0.180 4.561 4.740 0.001 0.000 0.248 439 N C -0.864 174.565 175.510 -0.135 0.000 1.062 439 N CA 0.890 53.904 53.050 -0.061 0.000 0.704 439 N CB -0.578 37.874 38.487 -0.058 0.000 0.968 439 N HN 0.345 nan 8.380 nan 0.000 0.547 443 L N 4.496 125.685 121.223 -0.058 0.000 2.513 443 L HA 0.161 4.501 4.340 0.001 0.000 0.272 443 L C -1.975 174.874 176.870 -0.035 0.000 1.187 443 L CA -1.591 53.204 54.840 -0.075 0.000 0.895 443 L CB 0.078 42.118 42.059 -0.031 0.000 1.147 443 L HN 0.438 nan 8.230 nan 0.000 0.483 444 P HA 0.067 nan 4.420 nan 0.000 0.269 444 P C 0.165 177.461 177.300 -0.008 0.000 1.263 444 P CA 0.063 63.151 63.100 -0.021 0.000 0.813 444 P CB 0.788 32.470 31.700 -0.031 0.000 0.868 445 G N 2.265 111.071 108.800 0.010 0.000 2.583 445 G HA2 0.407 4.367 3.960 0.001 0.000 0.280 445 G HA3 0.407 4.367 3.960 0.001 0.000 0.280 445 G C 1.224 176.131 174.900 0.012 0.000 1.376 445 G CA -0.231 44.876 45.100 0.011 0.000 1.043 445 G HN 0.415 nan 8.290 nan 0.000 0.538 446 G N -0.228 108.577 108.800 0.009 0.000 2.414 446 G HA2 0.070 4.030 3.960 0.001 0.000 0.215 446 G HA3 0.070 4.030 3.960 0.001 0.000 0.215 446 G C 1.175 176.082 174.900 0.012 0.000 1.188 446 G CA 1.481 46.586 45.100 0.007 0.000 0.783 446 G HN 1.014 nan 8.290 nan 0.000 0.537 447 S N 0.333 116.042 115.700 0.016 0.000 2.601 447 S HA 0.697 5.167 4.470 0.001 0.000 0.271 447 S C 0.236 174.858 174.600 0.036 0.000 1.305 447 S CA -0.305 57.905 58.200 0.018 0.000 1.022 447 S CB 1.793 64.999 63.200 0.010 0.000 0.940 447 S HN 0.672 nan 8.310 nan 0.000 0.525 448 A N 1.369 124.209 122.820 0.034 0.000 2.366 448 A HA 0.351 4.671 4.320 0.001 0.000 0.249 448 A C -0.247 177.389 177.584 0.088 0.000 1.084 448 A CA -0.573 51.501 52.037 0.061 0.000 0.794 448 A CB -0.243 18.781 19.000 0.039 0.000 1.034 448 A HN 0.932 nan 8.150 nan 0.000 0.491 449 Y N 1.227 121.535 120.300 0.013 0.000 2.544 449 Y HA 0.278 4.828 4.550 0.001 0.000 0.330 449 Y C 0.494 176.397 175.900 0.005 0.000 1.136 449 Y CA 0.278 58.391 58.100 0.022 0.000 1.417 449 Y CB 0.374 38.863 38.460 0.048 0.000 1.229 449 Y HN 0.701 nan 8.280 nan 0.000 0.532 450 E N 7.510 127.335 120.200 -0.626 0.000 2.133 450 E HA 0.369 4.720 4.350 0.001 0.000 0.274 450 E C -2.832 173.134 176.600 -1.057 0.000 0.930 450 E CA -2.590 53.411 56.400 -0.665 0.000 0.770 450 E CB 0.917 30.425 29.700 -0.321 0.000 1.104 450 E HN 0.439 nan 8.360 nan 0.000 0.403 451 P HA -0.099 nan 4.420 nan 0.000 0.261 451 P C 0.530 177.592 177.300 -0.396 0.000 1.183 451 P CA -0.248 62.413 63.100 -0.732 0.000 0.761 451 P CB 0.285 31.468 31.700 -0.860 0.000 0.785 452 C N 2.700 121.971 119.300 -0.049 0.000 2.573 452 C HA 0.246 4.706 4.460 0.001 0.000 0.273 452 C C 0.278 175.306 174.990 0.062 0.000 1.346 452 C CA -0.613 58.392 59.018 -0.023 0.000 1.702 452 C CB -2.296 25.474 27.740 0.050 0.000 1.751 452 C HN 0.545 nan 8.230 nan 0.000 0.583 453 Y N -2.108 118.208 120.300 0.026 0.000 2.492 453 Y HA 0.763 5.313 4.550 0.001 0.000 0.346 453 Y C -0.795 175.140 175.900 0.058 0.000 0.997 453 Y CA -1.801 56.352 58.100 0.088 0.000 1.025 453 Y CB 0.902 39.435 38.460 0.122 0.000 1.263 453 Y HN -0.042 nan 8.280 nan 0.000 0.454 454 K N 3.911 124.396 120.400 0.141 0.000 2.397 454 K HA 0.566 4.886 4.320 0.001 0.000 0.253 454 K C -1.829 174.860 176.600 0.149 0.000 0.932 454 K CA -0.776 55.558 56.287 0.078 0.000 0.795 454 K CB 1.864 34.388 32.500 0.039 0.000 1.159 454 K HN 0.925 nan 8.250 nan 0.000 0.424 455 I N 4.221 124.875 120.570 0.139 0.000 2.312 455 I HA 0.195 4.365 4.170 0.001 0.000 0.290 455 I C 0.117 176.290 176.117 0.092 0.000 1.008 455 I CA -0.628 60.744 61.300 0.120 0.000 1.226 455 I CB 1.587 39.661 38.000 0.123 0.000 1.371 455 I HN 0.213 nan 8.210 nan 0.000 0.468 456 V N 0.000 119.976 119.914 0.103 0.000 2.409 456 V HA 0.000 4.120 4.120 0.001 0.000 0.244 456 V CA 0.000 62.359 62.300 0.098 0.000 1.235 456 V CB 0.000 31.894 31.823 0.118 0.000 1.184 456 V HN 0.000 nan 8.190 nan 0.000 0.556