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 2i4b_1_A DATA FIRST_RESID 52 DATA SEQUENCE PEMMPETANI KLGYIPIVEA APLIIAQEKG FFAKYGMTGV EVSKQANWAS DATA SEQUENCE ARDNVTIGSQ GGGIDGGQWQ MPMPHLITEG IITNGNKVPM YVLAQLITQG DATA SEQUENCE NGIAVAPMHE GKGVNLDITK AADYIKGFNK TNGRKFKAAH TFPNVNQDFW DATA SEQUENCE IRYWFAAGGV DPDTDIDLLA VPPAETVQGM RNGTMDAFST GDPWPYRIVT DATA SEQUENCE ENIGYMAGLT AQIWPYHPEE YLAIRADWVD KNPKATKALL KGIMEAQQWI DATA SEQUENCE DDPKNRPEVV QIVSGRNYFN VPTTILESPF KGQYTMGDGQ PAIDDFQKGP DATA SEQUENCE LYWKDGIGNV SYPYKSHDLW FLTESIRWGF HKNAIPDLDT AQKIIDKVNR DATA SEQUENCE EDLWREAATE AGFTADIPSS TSRGVETFFD GITFDPANPS AYLQSLAIKK DATA SEQUENCE V 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.305 177.300 0.008 0.000 1.155 52 P CA 0.000 63.104 63.100 0.007 0.000 0.800 52 P CB 0.000 31.701 31.700 0.002 0.000 0.726 53 E N 0.140 120.346 120.200 0.009 0.000 2.051 53 E HA -0.015 4.579 4.350 0.408 0.000 0.192 53 E C 1.566 178.176 176.600 0.017 0.000 0.991 53 E CA 1.257 57.663 56.400 0.010 0.000 0.799 53 E CB -0.177 29.527 29.700 0.008 0.000 0.748 53 E HN 0.313 nan 8.360 nan 0.000 0.449 54 M N -0.570 119.046 119.600 0.027 0.000 2.441 54 M HA 0.221 4.946 4.480 0.408 0.000 0.244 54 M C 0.455 176.788 176.300 0.055 0.000 1.122 54 M CA -0.100 55.228 55.300 0.046 0.000 1.041 54 M CB -0.284 32.357 32.600 0.068 0.000 1.438 54 M HN 0.158 nan 8.290 nan 0.000 0.484 55 M N 3.170 122.792 119.600 0.038 0.000 2.303 55 M HA 0.145 4.869 4.480 0.408 0.000 0.350 55 M C -2.304 174.016 176.300 0.033 0.000 1.518 55 M CA -1.641 53.681 55.300 0.037 0.000 1.070 55 M CB 0.098 32.711 32.600 0.021 0.000 1.910 55 M HN -0.212 nan 8.290 nan 0.000 0.458 56 P HA 0.043 nan 4.420 nan 0.000 0.268 56 P C -0.287 177.016 177.300 0.006 0.000 1.205 56 P CA 0.108 63.233 63.100 0.041 0.000 0.771 56 P CB 0.581 32.329 31.700 0.080 0.000 0.858 57 E N -0.383 119.795 120.200 -0.037 0.000 2.204 57 E HA -0.075 4.520 4.350 0.408 0.000 0.195 57 E C 0.746 177.316 176.600 -0.050 0.000 0.990 57 E CA 1.287 57.648 56.400 -0.065 0.000 0.821 57 E CB -0.098 29.523 29.700 -0.130 0.000 0.750 57 E HN 0.374 nan 8.360 nan 0.000 0.477 58 T N -2.224 112.313 114.554 -0.028 0.000 2.923 58 T HA 0.584 5.179 4.350 0.408 0.000 0.311 58 T C -0.540 174.212 174.700 0.087 0.000 1.183 58 T CA -0.253 61.862 62.100 0.025 0.000 1.020 58 T CB 1.518 70.403 68.868 0.029 0.000 1.165 58 T HN -0.089 nan 8.240 nan 0.000 0.482 59 A N 3.537 126.407 122.820 0.083 0.000 2.308 59 A HA 0.394 4.959 4.320 0.408 0.000 0.217 59 A C 0.549 178.187 177.584 0.090 0.000 1.216 59 A CA -0.132 51.956 52.037 0.086 0.000 0.864 59 A CB -0.458 18.577 19.000 0.059 0.000 0.902 59 A HN 0.810 nan 8.150 nan 0.000 0.499 60 N N -0.630 118.146 118.700 0.127 0.000 2.405 60 N HA 0.726 5.711 4.740 0.408 0.000 0.299 60 N C -1.081 174.537 175.510 0.181 0.000 1.075 60 N CA -0.312 52.807 53.050 0.116 0.000 0.884 60 N CB 2.076 40.626 38.487 0.104 0.000 1.194 60 N HN 0.302 nan 8.380 nan 0.000 0.491 61 I N 0.408 120.996 120.570 0.031 0.000 2.800 61 I HA 0.189 4.604 4.170 0.408 0.000 0.294 61 I C -1.869 174.162 176.117 -0.143 0.000 1.538 61 I CA -0.614 60.617 61.300 -0.114 0.000 1.010 61 I CB 1.868 39.640 38.000 -0.379 0.000 1.381 61 I HN 0.403 nan 8.210 nan 0.000 0.462 62 K N 7.272 127.577 120.400 -0.158 0.000 2.339 62 K HA 0.659 5.224 4.320 0.408 0.000 0.264 62 K C -1.892 174.643 176.600 -0.109 0.000 0.986 62 K CA -0.487 55.745 56.287 -0.090 0.000 0.866 62 K CB 1.109 33.585 32.500 -0.041 0.000 1.103 62 K HN 0.513 nan 8.250 nan 0.000 0.441 63 L N 3.423 124.606 121.223 -0.068 0.000 2.333 63 L HA 0.513 5.097 4.340 0.408 0.000 0.280 63 L C 0.573 177.456 176.870 0.021 0.000 1.004 63 L CA -1.032 53.786 54.840 -0.036 0.000 0.820 63 L CB 1.962 44.004 42.059 -0.029 0.000 1.247 63 L HN 0.739 nan 8.230 nan 0.000 0.416 64 G N 1.797 110.574 108.800 -0.039 0.000 2.476 64 G HA2 0.488 4.693 3.960 0.408 0.000 0.286 64 G HA3 0.488 4.693 3.960 0.408 0.000 0.286 64 G C -1.400 173.468 174.900 -0.053 0.000 1.177 64 G CA -0.109 44.940 45.100 -0.086 0.000 0.870 64 G HN 0.624 nan 8.290 nan 0.000 0.528 65 Y N -0.566 119.623 120.300 -0.184 0.000 2.597 65 Y HA 0.723 5.511 4.550 0.396 0.000 0.340 65 Y C -1.320 174.444 175.900 -0.227 0.000 1.097 65 Y CA -1.818 56.190 58.100 -0.154 0.000 1.037 65 Y CB 1.450 39.923 38.460 0.022 0.000 1.305 65 Y HN 0.391 nan 8.280 nan 0.000 0.463 66 I N 3.482 123.893 120.570 -0.265 0.000 2.441 66 I HA 0.320 4.735 4.170 0.408 0.000 0.295 66 I C -2.344 173.739 176.117 -0.056 0.000 0.994 66 I CA -2.812 58.227 61.300 -0.435 0.000 1.144 66 I CB 2.187 39.779 38.000 -0.681 0.000 1.314 66 I HN 0.533 nan 8.210 nan 0.000 0.445 67 P HA 0.155 nan 4.420 nan 0.000 0.235 67 P C -0.646 176.184 177.300 -0.783 0.000 1.720 67 P CA 0.438 63.386 63.100 -0.253 0.000 1.003 67 P CB -0.582 31.042 31.700 -0.126 0.000 1.968 68 I N -2.381 117.878 120.570 -0.517 0.000 3.074 68 I HA 0.313 4.728 4.170 0.408 0.000 0.310 68 I C 1.537 177.707 176.117 0.089 0.000 1.153 68 I CA -1.383 59.740 61.300 -0.296 0.000 0.993 68 I CB 1.959 39.996 38.000 0.061 0.000 1.237 68 I HN -0.234 nan 8.210 nan 0.000 0.443 69 V N -0.774 119.301 119.914 0.268 0.000 2.660 69 V HA -0.199 4.166 4.120 0.408 0.000 0.257 69 V C 1.813 178.204 176.094 0.495 0.000 1.088 69 V CA 1.918 64.524 62.300 0.509 0.000 1.106 69 V CB -1.378 30.663 31.823 0.363 0.000 0.686 69 V HN 0.938 nan 8.190 nan 0.000 0.481 70 E N 1.637 122.052 120.200 0.359 0.000 2.265 70 E HA -0.004 4.591 4.350 0.408 0.000 0.196 70 E C 2.183 179.007 176.600 0.374 0.000 0.996 70 E CA 1.464 58.068 56.400 0.340 0.000 0.832 70 E CB -0.584 29.294 29.700 0.297 0.000 0.756 70 E HN 0.783 nan 8.360 nan 0.000 0.491 71 A N 0.538 123.591 122.820 0.388 0.000 2.169 71 A HA 0.217 4.782 4.320 0.408 0.000 0.212 71 A C 2.214 179.897 177.584 0.164 0.000 1.153 71 A CA 0.883 53.103 52.037 0.306 0.000 0.756 71 A CB -0.387 18.859 19.000 0.410 0.000 0.813 71 A HN 0.262 nan 8.150 nan 0.000 0.471 72 A N 1.310 124.260 122.820 0.216 0.000 1.903 72 A HA -0.150 4.414 4.320 0.408 0.000 0.219 72 A C 0.197 177.697 177.584 -0.139 0.000 1.191 72 A CA 2.181 54.201 52.037 -0.028 0.000 0.638 72 A CB -1.710 17.245 19.000 -0.075 0.000 0.823 72 A HN 0.453 nan 8.150 nan 0.000 0.451 73 P HA -0.123 nan 4.420 nan 0.000 0.216 73 P C 1.429 178.666 177.300 -0.104 0.000 1.150 73 P CA 0.879 63.932 63.100 -0.077 0.000 0.837 73 P CB -0.123 31.617 31.700 0.067 0.000 0.786 74 L N -1.559 119.653 121.223 -0.019 0.000 2.027 74 L HA -0.128 4.457 4.340 0.408 0.000 0.206 74 L C 2.413 179.231 176.870 -0.086 0.000 1.074 74 L CA 1.347 56.213 54.840 0.043 0.000 0.745 74 L CB -0.795 41.328 42.059 0.107 0.000 0.898 74 L HN -0.072 nan 8.230 nan 0.000 0.433 75 I N -0.331 120.075 120.570 -0.274 0.000 2.179 75 I HA -0.286 4.128 4.170 0.408 0.000 0.242 75 I C 2.416 178.292 176.117 -0.401 0.000 1.088 75 I CA 1.084 62.077 61.300 -0.512 0.000 1.357 75 I CB -0.194 37.265 38.000 -0.901 0.000 1.051 75 I HN 0.178 nan 8.210 nan 0.000 0.409 76 I N 1.099 121.472 120.570 -0.329 0.000 2.252 76 I HA -0.204 4.210 4.170 0.408 0.000 0.245 76 I C 2.868 178.853 176.117 -0.220 0.000 1.102 76 I CA 1.502 62.647 61.300 -0.258 0.000 1.385 76 I CB -1.561 36.342 38.000 -0.161 0.000 1.064 76 I HN 0.160 nan 8.210 nan 0.000 0.414 77 A N 0.285 122.910 122.820 -0.324 0.000 1.940 77 A HA -0.278 4.287 4.320 0.408 0.000 0.219 77 A C 2.281 179.564 177.584 -0.502 0.000 1.176 77 A CA 2.116 53.821 52.037 -0.554 0.000 0.631 77 A CB -0.553 17.604 19.000 -1.406 0.000 0.814 77 A HN 0.467 nan 8.150 nan 0.000 0.446 78 Q N -0.276 119.382 119.800 -0.238 0.000 2.008 78 Q HA -0.105 4.479 4.340 0.408 0.000 0.196 78 Q C 1.841 177.815 176.000 -0.045 0.000 0.973 78 Q CA 1.831 57.694 55.803 0.099 0.000 0.826 78 Q CB -0.289 28.587 28.738 0.231 0.000 0.894 78 Q HN 0.544 nan 8.270 nan 0.000 0.439 79 E N 0.161 120.286 120.200 -0.125 0.000 2.204 79 E HA -0.101 4.494 4.350 0.408 0.000 0.194 79 E C 1.186 177.629 176.600 -0.262 0.000 0.989 79 E CA 0.812 57.120 56.400 -0.152 0.000 0.824 79 E CB 0.108 29.708 29.700 -0.167 0.000 0.756 79 E HN 0.240 nan 8.360 nan 0.000 0.477 80 K N -0.443 119.718 120.400 -0.398 0.000 2.387 80 K HA 0.147 4.711 4.320 0.408 0.000 0.198 80 K C 0.913 177.039 176.600 -0.790 0.000 1.022 80 K CA 0.435 56.324 56.287 -0.663 0.000 1.128 80 K CB 0.660 32.565 32.500 -0.993 0.000 0.853 80 K HN 0.213 nan 8.250 nan 0.000 0.523 81 G N 1.306 109.813 108.800 -0.488 0.000 2.143 81 G HA2 -0.291 3.913 3.960 0.408 0.000 0.248 81 G HA3 -0.291 3.913 3.960 0.408 0.000 0.248 81 G C 0.693 175.373 174.900 -0.368 0.000 0.991 81 G CA 0.172 45.046 45.100 -0.377 0.000 0.689 81 G HN 0.253 nan 8.290 nan 0.000 0.522 82 F N -0.344 119.471 119.950 -0.225 0.000 2.186 82 F HA 0.236 5.008 4.527 0.410 0.000 0.299 82 F C 2.453 178.276 175.800 0.037 0.000 1.090 82 F CA 1.163 59.067 58.000 -0.161 0.000 1.307 82 F CB -0.541 38.294 39.000 -0.276 0.000 1.019 82 F HN 0.198 nan 8.300 nan 0.000 0.489 83 F N 0.316 120.380 119.950 0.190 0.000 2.113 83 F HA -0.106 4.663 4.527 0.403 0.000 0.297 83 F C 2.538 178.413 175.800 0.126 0.000 1.103 83 F CA 0.806 58.907 58.000 0.169 0.000 1.248 83 F CB -1.486 37.573 39.000 0.099 0.000 0.999 83 F HN -0.061 nan 8.300 nan 0.000 0.475 84 A N -0.180 122.779 122.820 0.233 0.000 1.940 84 A HA -0.258 4.306 4.320 0.408 0.000 0.219 84 A C 2.295 179.897 177.584 0.029 0.000 1.176 84 A CA 1.871 53.967 52.037 0.097 0.000 0.631 84 A CB -0.878 18.131 19.000 0.016 0.000 0.814 84 A HN 0.371 nan 8.150 nan 0.000 0.446 85 K N -1.602 118.775 120.400 -0.039 0.000 2.113 85 K HA -0.202 4.363 4.320 0.408 0.000 0.208 85 K C 0.869 177.281 176.600 -0.314 0.000 1.047 85 K CA 1.846 57.998 56.287 -0.225 0.000 0.928 85 K CB -0.289 32.005 32.500 -0.342 0.000 0.716 85 K HN 0.569 nan 8.250 nan 0.000 0.446 86 Y N -0.779 119.575 120.300 0.089 0.000 2.493 86 Y HA 0.234 5.029 4.550 0.409 0.000 0.275 86 Y C 1.299 177.245 175.900 0.077 0.000 1.183 86 Y CA 0.337 58.487 58.100 0.083 0.000 1.258 86 Y CB 1.088 39.615 38.460 0.112 0.000 1.108 86 Y HN 0.360 nan 8.280 nan 0.000 0.521 87 G N -0.720 108.171 108.800 0.151 0.000 2.195 87 G HA2 -0.232 3.973 3.960 0.408 0.000 0.224 87 G HA3 -0.232 3.973 3.960 0.408 0.000 0.224 87 G C 0.281 175.250 174.900 0.115 0.000 0.990 87 G CA -0.295 44.872 45.100 0.111 0.000 0.639 87 G HN 0.044 nan 8.290 nan 0.000 0.514 88 M N 3.234 122.928 119.600 0.156 0.000 3.176 88 M HA 0.293 5.018 4.480 0.408 0.000 0.284 88 M C 1.686 178.042 176.300 0.093 0.000 1.392 88 M CA 0.761 56.125 55.300 0.106 0.000 1.520 88 M CB -0.493 32.145 32.600 0.063 0.000 1.100 88 M HN 0.388 nan 8.290 nan 0.000 0.555 89 T N -3.179 111.417 114.554 0.069 0.000 3.107 89 T HA 0.170 4.765 4.350 0.408 0.000 0.249 89 T C 1.245 175.968 174.700 0.039 0.000 1.096 89 T CA 0.436 62.569 62.100 0.056 0.000 1.012 89 T CB 0.078 68.968 68.868 0.037 0.000 0.977 89 T HN 0.637 nan 8.240 nan 0.000 0.527 90 G N 1.109 109.925 108.800 0.028 0.000 4.222 90 G HA2 0.492 4.696 3.960 0.408 0.000 0.301 90 G HA3 0.492 4.696 3.960 0.408 0.000 0.301 90 G C -0.215 174.679 174.900 -0.009 0.000 1.171 90 G CA -0.386 44.726 45.100 0.019 0.000 0.937 90 G HN 0.416 nan 8.290 nan 0.000 0.557 91 V N 0.864 120.751 119.914 -0.044 0.000 2.488 91 V HA 0.226 4.591 4.120 0.408 0.000 0.277 91 V C -0.070 176.008 176.094 -0.026 0.000 1.046 91 V CA -0.232 61.995 62.300 -0.121 0.000 0.986 91 V CB 1.202 32.818 31.823 -0.345 0.000 0.989 91 V HN 0.390 nan 8.190 nan 0.000 0.475 92 E N 3.568 123.752 120.200 -0.026 0.000 2.114 92 E HA 0.367 4.961 4.350 0.408 0.000 0.266 92 E C -1.076 175.558 176.600 0.056 0.000 0.896 92 E CA -0.538 55.876 56.400 0.025 0.000 0.750 92 E CB 1.956 31.665 29.700 0.015 0.000 1.121 92 E HN 0.480 nan 8.360 nan 0.000 0.413 93 V N 3.122 123.113 119.914 0.127 0.000 2.339 93 V HA 0.080 4.444 4.120 0.408 0.000 0.261 93 V C 0.202 176.478 176.094 0.303 0.000 1.058 93 V CA -0.207 62.220 62.300 0.212 0.000 0.897 93 V CB 0.781 32.736 31.823 0.219 0.000 1.052 93 V HN 0.509 nan 8.190 nan 0.000 0.480 94 S N 5.244 121.089 115.700 0.242 0.000 2.438 94 S HA 0.334 5.049 4.470 0.408 0.000 0.293 94 S C -0.022 174.581 174.600 0.006 0.000 1.141 94 S CA -0.712 57.570 58.200 0.137 0.000 1.080 94 S CB 0.401 63.620 63.200 0.031 0.000 0.978 94 S HN 0.746 nan 8.310 nan 0.000 0.479 95 K N 4.008 124.319 120.400 -0.148 0.000 2.416 95 K HA 0.101 4.666 4.320 0.408 0.000 0.283 95 K C -0.233 176.115 176.600 -0.421 0.000 1.037 95 K CA -0.208 55.682 56.287 -0.662 0.000 0.995 95 K CB 0.324 32.542 32.500 -0.469 0.000 0.938 95 K HN 0.605 nan 8.250 nan 0.000 0.475 96 Q N 2.314 121.808 119.800 -0.511 0.000 2.235 96 Q HA 0.181 4.766 4.340 0.408 0.000 0.250 96 Q C 0.639 176.438 176.000 -0.334 0.000 0.909 96 Q CA -0.101 55.482 55.803 -0.367 0.000 0.910 96 Q CB 1.771 30.252 28.738 -0.429 0.000 1.223 96 Q HN 0.791 nan 8.270 nan 0.000 0.432 97 A N 3.221 125.910 122.820 -0.217 0.000 1.969 97 A HA -0.141 4.424 4.320 0.408 0.000 0.218 97 A C 0.396 177.878 177.584 -0.170 0.000 1.169 97 A CA 1.915 53.858 52.037 -0.157 0.000 0.635 97 A CB -0.243 18.704 19.000 -0.088 0.000 0.810 97 A HN 0.906 nan 8.150 nan 0.000 0.445 98 N N -5.941 112.631 118.700 -0.214 0.000 3.356 98 N HA 0.178 5.163 4.740 0.408 0.000 0.246 98 N C -0.225 175.133 175.510 -0.253 0.000 1.480 98 N CA -0.524 52.398 53.050 -0.213 0.000 0.877 98 N CB -0.334 38.141 38.487 -0.020 0.000 1.431 98 N HN 0.043 nan 8.380 nan 0.000 0.500 99 W N -0.497 120.783 121.300 -0.033 0.000 2.402 99 W HA 0.127 5.050 4.660 0.439 0.000 0.286 99 W C 2.284 178.671 176.519 -0.222 0.000 1.221 99 W CA 1.502 58.728 57.345 -0.197 0.000 1.257 99 W CB -0.203 29.050 29.460 -0.346 0.000 1.120 99 W HN 0.783 nan 8.180 nan 0.000 0.551 100 A N -0.299 122.661 122.820 0.233 0.000 1.902 100 A HA -0.192 4.372 4.320 0.408 0.000 0.217 100 A C 1.999 179.672 177.584 0.149 0.000 1.181 100 A CA 2.118 54.324 52.037 0.280 0.000 0.623 100 A CB -1.029 18.161 19.000 0.316 0.000 0.818 100 A HN 0.167 nan 8.150 nan 0.000 0.443 101 S N -0.162 115.585 115.700 0.079 0.000 2.383 101 S HA 0.004 4.719 4.470 0.408 0.000 0.227 101 S C 2.301 176.923 174.600 0.037 0.000 1.026 101 S CA 1.068 59.288 58.200 0.035 0.000 0.981 101 S CB -0.427 62.759 63.200 -0.023 0.000 0.818 101 S HN 0.785 nan 8.310 nan 0.000 0.472 102 A N 2.151 124.978 122.820 0.012 0.000 1.877 102 A HA -0.142 4.423 4.320 0.408 0.000 0.216 102 A C 2.094 179.878 177.584 0.333 0.000 1.186 102 A CA 1.587 53.655 52.037 0.051 0.000 0.620 102 A CB -0.604 18.325 19.000 -0.118 0.000 0.822 102 A HN 0.436 nan 8.150 nan 0.000 0.443 103 R N -0.298 120.400 120.500 0.330 0.000 2.083 103 R HA -0.191 4.393 4.340 0.408 0.000 0.237 103 R C 1.391 177.791 176.300 0.167 0.000 1.137 103 R CA 2.055 58.310 56.100 0.259 0.000 0.951 103 R CB -0.495 29.894 30.300 0.149 0.000 0.851 103 R HN 0.460 nan 8.270 nan 0.000 0.434 104 D N 0.376 120.858 120.400 0.135 0.000 2.117 104 D HA -0.133 4.751 4.640 0.408 0.000 0.197 104 D C 1.610 177.963 176.300 0.089 0.000 0.987 104 D CA 0.986 55.043 54.000 0.095 0.000 0.829 104 D CB -0.466 40.380 40.800 0.077 0.000 0.961 104 D HN 0.273 nan 8.370 nan 0.000 0.460 105 N N 0.426 119.186 118.700 0.101 0.000 2.244 105 N HA -0.107 4.877 4.740 0.408 0.000 0.183 105 N C 1.869 177.447 175.510 0.114 0.000 1.016 105 N CA 0.283 53.385 53.050 0.087 0.000 0.866 105 N CB -0.235 38.286 38.487 0.058 0.000 0.980 105 N HN 0.076 nan 8.380 nan 0.000 0.430 106 V N 0.858 120.886 119.914 0.190 0.000 2.719 106 V HA -0.108 4.257 4.120 0.408 0.000 0.252 106 V C 1.759 177.896 176.094 0.071 0.000 1.065 106 V CA 1.528 63.934 62.300 0.176 0.000 1.086 106 V CB -0.540 31.460 31.823 0.296 0.000 0.700 106 V HN 0.272 nan 8.190 nan 0.000 0.467 107 T N 0.545 115.131 114.554 0.054 0.000 2.821 107 T HA -0.055 4.540 4.350 0.408 0.000 0.267 107 T C 1.713 176.430 174.700 0.029 0.000 1.046 107 T CA 1.923 64.035 62.100 0.020 0.000 1.139 107 T CB -0.177 68.705 68.868 0.022 0.000 0.871 107 T HN 0.452 nan 8.240 nan 0.000 0.454 108 I N 0.511 121.107 120.570 0.042 0.000 2.286 108 I HA 0.154 4.568 4.170 0.408 0.000 0.245 108 I C 1.507 177.649 176.117 0.042 0.000 1.104 108 I CA 0.601 61.924 61.300 0.038 0.000 1.397 108 I CB -0.665 37.359 38.000 0.039 0.000 1.072 108 I HN 0.445 nan 8.210 nan 0.000 0.417 109 G N 0.503 109.333 108.800 0.051 0.000 2.699 109 G HA2 -0.232 3.972 3.960 0.408 0.000 0.686 109 G HA3 -0.232 3.972 3.960 0.408 0.000 0.686 109 G C 0.653 175.585 174.900 0.053 0.000 1.301 109 G CA -0.091 45.043 45.100 0.056 0.000 0.816 109 G HN 0.309 nan 8.290 nan 0.000 0.595 110 S N -0.587 115.147 115.700 0.057 0.000 2.382 110 S HA -0.172 4.543 4.470 0.408 0.000 0.228 110 S C 2.060 176.694 174.600 0.056 0.000 1.027 110 S CA 1.944 60.174 58.200 0.051 0.000 0.991 110 S CB -0.249 62.984 63.200 0.056 0.000 0.823 110 S HN 0.972 nan 8.310 nan 0.000 0.469 111 Q N 1.258 121.098 119.800 0.068 0.000 2.291 111 Q HA 0.010 4.594 4.340 0.408 0.000 0.206 111 Q C 1.775 177.800 176.000 0.042 0.000 0.976 111 Q CA 1.259 57.096 55.803 0.057 0.000 0.875 111 Q CB -0.570 28.204 28.738 0.060 0.000 0.927 111 Q HN 0.751 nan 8.270 nan 0.000 0.450 112 G N -1.729 107.094 108.800 0.040 0.000 3.088 112 G HA2 0.289 4.494 3.960 0.408 0.000 0.217 112 G HA3 0.289 4.494 3.960 0.408 0.000 0.217 112 G C 0.732 175.649 174.900 0.028 0.000 1.159 112 G CA 0.229 45.348 45.100 0.032 0.000 0.760 112 G HN 0.495 nan 8.290 nan 0.000 0.550 113 G N -1.444 107.374 108.800 0.029 0.000 2.179 113 G HA2 -0.023 4.181 3.960 0.408 0.000 0.220 113 G HA3 -0.023 4.181 3.960 0.408 0.000 0.220 113 G C 0.792 175.705 174.900 0.021 0.000 0.990 113 G CA 0.236 45.350 45.100 0.022 0.000 0.646 113 G HN 0.934 nan 8.290 nan 0.000 0.517 114 G N -0.174 108.643 108.800 0.028 0.000 3.022 114 G HA2 0.801 5.006 3.960 0.408 0.000 0.157 114 G HA3 0.801 5.006 3.960 0.408 0.000 0.157 114 G C 0.365 175.281 174.900 0.028 0.000 1.468 114 G CA -0.165 44.953 45.100 0.031 0.000 1.058 114 G HN 1.345 nan 8.290 nan 0.000 0.581 115 I N -3.063 117.532 120.570 0.042 0.000 2.892 115 I HA 0.521 4.936 4.170 0.408 0.000 0.306 115 I C -0.530 175.603 176.117 0.027 0.000 1.078 115 I CA -0.882 60.434 61.300 0.027 0.000 1.032 115 I CB 2.727 40.748 38.000 0.036 0.000 1.229 115 I HN 0.266 nan 8.210 nan 0.000 0.435 116 D N 2.318 122.685 120.400 -0.054 0.000 2.305 116 D HA 0.278 5.163 4.640 0.408 0.000 0.206 116 D C 0.776 177.037 176.300 -0.065 0.000 0.974 116 D CA 0.957 54.875 54.000 -0.137 0.000 0.871 116 D CB 1.093 41.599 40.800 -0.491 0.000 0.947 116 D HN 0.893 nan 8.370 nan 0.000 0.516 117 G N -1.081 107.745 108.800 0.043 0.000 2.356 117 G HA2 0.454 4.659 3.960 0.408 0.000 0.281 117 G HA3 0.454 4.659 3.960 0.408 0.000 0.281 117 G C -0.488 174.551 174.900 0.233 0.000 1.246 117 G CA -0.030 45.225 45.100 0.258 0.000 0.889 117 G HN 0.420 nan 8.290 nan 0.000 0.486 118 G N -1.438 107.528 108.800 0.276 0.000 2.373 118 G HA2 0.488 4.693 3.960 0.408 0.000 0.250 118 G HA3 0.488 4.693 3.960 0.408 0.000 0.250 118 G C -1.049 173.720 174.900 -0.219 0.000 1.304 118 G CA 0.382 45.448 45.100 -0.056 0.000 0.948 118 G HN 0.953 nan 8.290 nan 0.000 0.474 119 Q N -0.332 119.230 119.800 -0.396 0.000 2.261 119 Q HA 0.563 5.148 4.340 0.408 0.000 0.252 119 Q C -1.465 174.263 176.000 -0.455 0.000 0.915 119 Q CA -0.464 55.232 55.803 -0.178 0.000 0.915 119 Q CB 0.833 29.604 28.738 0.056 0.000 1.204 119 Q HN 0.491 nan 8.270 nan 0.000 0.421 120 W N 1.773 123.289 121.300 0.359 0.000 3.127 120 W HA 0.329 5.216 4.660 0.379 0.000 0.330 120 W C -0.677 175.808 176.519 -0.056 0.000 1.187 120 W CA -0.761 56.694 57.345 0.184 0.000 1.198 120 W CB 1.584 31.096 29.460 0.086 0.000 1.408 120 W HN 0.509 nan 8.180 nan 0.000 0.529 121 Q N 2.062 121.717 119.800 -0.242 0.000 2.306 121 Q HA 0.452 5.037 4.340 0.408 0.000 0.241 121 Q C -0.047 175.834 176.000 -0.199 0.000 0.948 121 Q CA -0.575 55.051 55.803 -0.295 0.000 0.886 121 Q CB 1.069 29.428 28.738 -0.632 0.000 1.227 121 Q HN 0.179 nan 8.270 nan 0.000 0.457 122 M N 3.032 122.422 119.600 -0.350 0.000 2.314 122 M HA 0.265 4.990 4.480 0.408 0.000 0.342 122 M C -2.071 174.020 176.300 -0.348 0.000 1.171 122 M CA -2.266 52.682 55.300 -0.586 0.000 1.098 122 M CB 0.969 32.630 32.600 -1.564 0.000 1.559 122 M HN 0.348 nan 8.290 nan 0.000 0.459 123 P HA 0.268 nan 4.420 nan 0.000 0.221 123 P C 0.558 177.871 177.300 0.022 0.000 1.854 123 P CA 0.010 63.020 63.100 -0.150 0.000 0.985 123 P CB -0.006 31.530 31.700 -0.274 0.000 1.711 124 M N 0.372 119.938 119.600 -0.055 0.000 2.106 124 M HA -0.122 4.603 4.480 0.408 0.000 0.259 124 M C -0.734 175.427 176.300 -0.232 0.000 1.068 124 M CA 2.601 57.832 55.300 -0.115 0.000 1.100 124 M CB -1.972 30.552 32.600 -0.126 0.000 1.351 124 M HN 0.082 nan 8.290 nan 0.000 0.404 125 P HA -0.134 nan 4.420 nan 0.000 0.216 125 P C 0.740 177.867 177.300 -0.290 0.000 1.150 125 P CA 1.466 64.311 63.100 -0.425 0.000 0.837 125 P CB -0.211 31.231 31.700 -0.430 0.000 0.786 126 H N -1.180 117.782 119.070 -0.180 0.000 2.357 126 H HA 0.001 4.797 4.556 0.400 0.000 0.301 126 H C 1.918 177.165 175.328 -0.134 0.000 1.082 126 H CA 0.949 56.926 56.048 -0.119 0.000 1.342 126 H CB -1.378 28.342 29.762 -0.070 0.000 1.389 126 H HN 0.054 nan 8.280 nan 0.000 0.511 127 L N -0.177 121.037 121.223 -0.015 0.000 2.141 127 L HA -0.111 4.474 4.340 0.408 0.000 0.209 127 L C 2.058 178.862 176.870 -0.110 0.000 1.094 127 L CA 1.030 55.803 54.840 -0.111 0.000 0.763 127 L CB -0.345 41.630 42.059 -0.140 0.000 0.908 127 L HN 0.265 nan 8.230 nan 0.000 0.437 128 I N -0.693 119.794 120.570 -0.139 0.000 2.286 128 I HA -0.215 4.200 4.170 0.408 0.000 0.245 128 I C 2.496 178.534 176.117 -0.131 0.000 1.104 128 I CA 1.180 62.389 61.300 -0.151 0.000 1.397 128 I CB -0.406 37.443 38.000 -0.252 0.000 1.072 128 I HN 0.190 nan 8.210 nan 0.000 0.417 129 T N 0.370 114.837 114.554 -0.144 0.000 2.759 129 T HA -0.160 4.435 4.350 0.408 0.000 0.269 129 T C 1.551 176.207 174.700 -0.074 0.000 1.042 129 T CA 1.247 63.276 62.100 -0.119 0.000 1.140 129 T CB -0.144 68.649 68.868 -0.125 0.000 0.864 129 T HN 0.278 nan 8.240 nan 0.000 0.455 130 E N 0.020 120.184 120.200 -0.060 0.000 2.479 130 E HA 0.214 4.809 4.350 0.408 0.000 0.193 130 E C 1.593 178.168 176.600 -0.042 0.000 1.049 130 E CA 0.335 56.711 56.400 -0.041 0.000 0.870 130 E CB -0.083 29.598 29.700 -0.032 0.000 0.944 130 E HN 0.570 nan 8.360 nan 0.000 0.492 131 G N 1.837 110.607 108.800 -0.051 0.000 2.168 131 G HA2 -0.329 3.876 3.960 0.408 0.000 0.257 131 G HA3 -0.329 3.876 3.960 0.408 0.000 0.257 131 G C 1.055 175.934 174.900 -0.034 0.000 0.997 131 G CA 0.679 45.757 45.100 -0.037 0.000 0.708 131 G HN 0.388 nan 8.290 nan 0.000 0.520 132 I N 0.255 120.789 120.570 -0.060 0.000 2.315 132 I HA -0.060 4.354 4.170 0.408 0.000 0.248 132 I C 2.409 178.502 176.117 -0.040 0.000 1.117 132 I CA 1.950 63.207 61.300 -0.072 0.000 1.404 132 I CB -0.157 37.726 38.000 -0.196 0.000 1.071 132 I HN 0.531 nan 8.210 nan 0.000 0.419 133 I N -2.199 118.352 120.570 -0.031 0.000 3.927 133 I HA 0.189 4.604 4.170 0.408 0.000 0.332 133 I C 0.774 176.919 176.117 0.047 0.000 1.485 133 I CA 0.042 61.359 61.300 0.029 0.000 1.131 133 I CB -0.124 37.931 38.000 0.092 0.000 1.092 133 I HN 0.039 nan 8.210 nan 0.000 0.410 134 T N -3.085 111.480 114.554 0.017 0.000 3.339 134 T HA 0.256 4.850 4.350 0.408 0.000 0.292 134 T C 0.580 175.290 174.700 0.016 0.000 1.012 134 T CA -0.333 61.780 62.100 0.021 0.000 0.937 134 T CB -0.545 68.323 68.868 0.001 0.000 1.164 134 T HN 0.358 nan 8.240 nan 0.000 0.509 135 N N 1.143 119.853 118.700 0.017 0.000 2.721 135 N HA -0.182 4.802 4.740 0.408 0.000 0.249 135 N C 1.167 176.683 175.510 0.009 0.000 1.072 135 N CA 1.626 54.684 53.050 0.014 0.000 0.710 135 N CB -1.444 37.054 38.487 0.018 0.000 0.993 135 N HN 1.270 nan 8.380 nan 0.000 0.547 136 G N -0.694 108.108 108.800 0.003 0.000 2.175 136 G HA2 -0.360 3.845 3.960 0.408 0.000 0.244 136 G HA3 -0.360 3.845 3.960 0.408 0.000 0.244 136 G C -0.037 174.861 174.900 -0.004 0.000 0.982 136 G CA 0.240 45.340 45.100 0.000 0.000 0.641 136 G HN 0.797 nan 8.290 nan 0.000 0.527 137 N N 0.860 119.557 118.700 -0.004 0.000 2.555 137 N HA 0.303 5.287 4.740 0.408 0.000 0.244 137 N C 0.127 175.625 175.510 -0.020 0.000 1.114 137 N CA -0.368 52.677 53.050 -0.007 0.000 0.963 137 N CB -0.027 38.460 38.487 -0.001 0.000 1.276 137 N HN 0.262 nan 8.380 nan 0.000 0.510 138 K N 2.369 122.755 120.400 -0.023 0.000 2.378 138 K HA 0.148 4.713 4.320 0.408 0.000 0.288 138 K C -0.755 175.817 176.600 -0.046 0.000 1.057 138 K CA -0.160 56.104 56.287 -0.037 0.000 0.971 138 K CB 1.340 33.822 32.500 -0.030 0.000 0.975 138 K HN 0.206 nan 8.250 nan 0.000 0.475 139 V N 6.470 126.343 119.914 -0.068 0.000 2.305 139 V HA 0.176 4.540 4.120 0.408 0.000 0.275 139 V C -2.298 173.721 176.094 -0.125 0.000 1.020 139 V CA -2.224 60.027 62.300 -0.081 0.000 0.811 139 V CB 1.094 32.874 31.823 -0.072 0.000 1.031 139 V HN 0.616 nan 8.190 nan 0.000 0.439 140 P HA 0.214 nan 4.420 nan 0.000 0.265 140 P C -0.344 176.786 177.300 -0.284 0.000 1.193 140 P CA 0.567 63.549 63.100 -0.198 0.000 0.765 140 P CB 0.441 32.026 31.700 -0.193 0.000 0.823 141 M N 2.400 121.811 119.600 -0.316 0.000 2.619 141 M HA 0.433 5.157 4.480 0.408 0.000 0.297 141 M C -1.207 174.936 176.300 -0.261 0.000 1.229 141 M CA -0.713 54.396 55.300 -0.317 0.000 0.860 141 M CB 2.095 34.520 32.600 -0.292 0.000 1.741 141 M HN 0.179 nan 8.290 nan 0.000 0.462 142 Y N 0.406 120.675 120.300 -0.052 0.000 2.341 142 Y HA 0.500 5.292 4.550 0.404 0.000 0.338 142 Y C -0.232 175.665 175.900 -0.005 0.000 0.965 142 Y CA -1.201 56.883 58.100 -0.026 0.000 1.108 142 Y CB 1.499 39.988 38.460 0.048 0.000 1.180 142 Y HN 0.268 nan 8.280 nan 0.000 0.458 143 V N 5.686 125.678 119.914 0.131 0.000 2.432 143 V HA 0.132 4.496 4.120 0.408 0.000 0.271 143 V C 0.649 176.862 176.094 0.199 0.000 1.046 143 V CA 0.252 62.628 62.300 0.127 0.000 0.945 143 V CB 0.755 32.583 31.823 0.009 0.000 0.992 143 V HN 0.827 nan 8.190 nan 0.000 0.471 144 L N 4.306 125.693 121.223 0.273 0.000 2.609 144 L HA 0.637 5.221 4.340 0.408 0.000 0.230 144 L C 0.715 177.803 176.870 0.363 0.000 1.064 144 L CA 0.575 55.587 54.840 0.287 0.000 0.873 144 L CB 0.338 42.569 42.059 0.286 0.000 1.139 144 L HN 0.714 nan 8.230 nan 0.000 0.490 145 A N -0.206 122.838 122.820 0.373 0.000 2.599 145 A HA 0.417 4.981 4.320 0.408 0.000 0.294 145 A C -1.523 176.169 177.584 0.180 0.000 1.055 145 A CA -0.422 51.810 52.037 0.325 0.000 0.683 145 A CB 1.152 20.443 19.000 0.484 0.000 1.278 145 A HN 0.021 nan 8.150 nan 0.000 0.412 146 Q N 1.047 120.755 119.800 -0.153 0.000 2.267 146 Q HA 0.562 5.147 4.340 0.408 0.000 0.255 146 Q C -0.271 175.626 176.000 -0.172 0.000 0.923 146 Q CA -0.521 54.880 55.803 -0.669 0.000 0.925 146 Q CB 0.875 29.153 28.738 -0.767 0.000 1.195 146 Q HN 0.738 nan 8.270 nan 0.000 0.417 147 L N 4.314 125.481 121.223 -0.093 0.000 2.209 147 L HA 0.280 4.864 4.340 0.408 0.000 0.207 147 L C 0.884 177.824 176.870 0.117 0.000 1.094 147 L CA 0.604 55.513 54.840 0.115 0.000 0.790 147 L CB 0.276 42.450 42.059 0.191 0.000 0.932 147 L HN 0.644 nan 8.230 nan 0.000 0.447 148 I N -2.575 117.947 120.570 -0.080 0.000 3.033 148 I HA 0.228 4.642 4.170 0.408 0.000 0.306 148 I C -1.420 174.502 176.117 -0.324 0.000 1.473 148 I CA -0.431 60.700 61.300 -0.282 0.000 0.951 148 I CB 2.595 40.366 38.000 -0.381 0.000 1.338 148 I HN -0.276 nan 8.210 nan 0.000 0.518 149 T N 2.533 116.827 114.554 -0.433 0.000 2.900 149 T HA 0.622 5.216 4.350 0.408 0.000 0.295 149 T C -0.880 173.509 174.700 -0.518 0.000 1.044 149 T CA 0.210 61.987 62.100 -0.538 0.000 0.995 149 T CB 1.340 69.911 68.868 -0.495 0.000 1.072 149 T HN 0.855 nan 8.240 nan 0.000 0.473 150 Q N 1.123 120.546 119.800 -0.629 0.000 0.736 150 Q HA -0.166 4.419 4.340 0.408 0.000 0.306 150 Q C 0.891 176.796 176.000 -0.159 0.000 1.069 150 Q CA 1.111 56.757 55.803 -0.262 0.000 0.463 150 Q CB -1.841 26.730 28.738 -0.279 0.000 5.195 150 Q HN 2.021 nan 8.270 nan 0.000 0.371 151 G N 0.186 108.906 108.800 -0.134 0.000 2.148 151 G HA2 -0.281 3.924 3.960 0.408 0.000 0.254 151 G HA3 -0.281 3.924 3.960 0.408 0.000 0.254 151 G C -0.241 174.661 174.900 0.003 0.000 0.981 151 G CA 0.484 45.548 45.100 -0.061 0.000 0.670 151 G HN 0.443 nan 8.290 nan 0.000 0.528 152 N N -0.372 118.301 118.700 -0.045 0.000 2.380 152 N HA 0.730 5.714 4.740 0.408 0.000 0.290 152 N C 0.074 175.473 175.510 -0.185 0.000 1.236 152 N CA 0.135 53.165 53.050 -0.032 0.000 0.780 152 N CB 2.226 40.754 38.487 0.068 0.000 1.438 152 N HN 0.693 nan 8.380 nan 0.000 0.491 153 G N 0.038 108.724 108.800 -0.191 0.000 2.506 153 G HA2 0.414 4.619 3.960 0.408 0.000 0.292 153 G HA3 0.414 4.619 3.960 0.408 0.000 0.292 153 G C -1.828 172.845 174.900 -0.379 0.000 1.425 153 G CA -0.459 44.451 45.100 -0.317 0.000 0.788 153 G HN 0.304 nan 8.290 nan 0.000 0.490 154 I N 1.058 121.323 120.570 -0.509 0.000 2.378 154 I HA 0.652 5.067 4.170 0.408 0.000 0.291 154 I C 0.542 176.293 176.117 -0.609 0.000 0.992 154 I CA -0.958 59.948 61.300 -0.656 0.000 1.154 154 I CB 0.955 38.339 38.000 -1.028 0.000 1.315 154 I HN 0.730 nan 8.210 nan 0.000 0.448 155 A N 6.545 129.008 122.820 -0.595 0.000 2.325 155 A HA 0.870 5.434 4.320 0.408 0.000 0.333 155 A C -0.633 176.787 177.584 -0.273 0.000 1.155 155 A CA -0.477 51.328 52.037 -0.386 0.000 0.814 155 A CB 1.523 20.397 19.000 -0.210 0.000 1.206 155 A HN 0.447 nan 8.150 nan 0.000 0.482 156 V N 0.703 120.367 119.914 -0.417 0.000 2.876 156 V HA 0.671 5.035 4.120 0.408 0.000 0.312 156 V C 0.628 176.609 176.094 -0.188 0.000 1.085 156 V CA -0.520 61.590 62.300 -0.316 0.000 0.945 156 V CB 1.670 33.199 31.823 -0.489 0.000 1.017 156 V HN 1.340 nan 8.190 nan 0.000 0.428 157 A N 4.496 127.392 122.820 0.126 0.000 2.445 157 A HA 0.469 5.034 4.320 0.408 0.000 0.242 157 A C -1.569 176.160 177.584 0.241 0.000 1.075 157 A CA -0.746 51.381 52.037 0.150 0.000 0.777 157 A CB -0.086 18.976 19.000 0.102 0.000 1.013 157 A HN 0.731 nan 8.150 nan 0.000 0.493 158 P HA -0.225 nan 4.420 nan 0.000 0.218 158 P C 1.531 178.912 177.300 0.135 0.000 1.148 158 P CA 2.132 65.365 63.100 0.221 0.000 0.822 158 P CB -0.206 31.572 31.700 0.130 0.000 0.784 159 M N -3.278 116.318 119.600 -0.007 0.000 2.539 159 M HA -0.110 4.614 4.480 0.408 0.000 0.261 159 M C 0.841 177.095 176.300 -0.078 0.000 1.069 159 M CA 1.814 57.063 55.300 -0.084 0.000 1.081 159 M CB -0.821 31.682 32.600 -0.162 0.000 1.412 159 M HN 0.041 nan 8.290 nan 0.000 0.482 160 H N 0.817 120.094 119.070 0.344 0.000 2.549 160 H HA 0.370 5.171 4.556 0.408 0.000 0.279 160 H C -0.225 175.276 175.328 0.290 0.000 1.018 160 H CA -0.138 56.152 56.048 0.402 0.000 1.175 160 H CB -0.160 29.920 29.762 0.531 0.000 1.485 160 H HN 0.595 nan 8.280 nan 0.000 0.543 161 E N 0.220 120.566 120.200 0.243 0.000 2.404 161 E HA 0.236 4.831 4.350 0.408 0.000 0.261 161 E C 0.893 177.479 176.600 -0.023 0.000 1.074 161 E CA 0.449 56.841 56.400 -0.013 0.000 0.917 161 E CB 0.650 30.298 29.700 -0.087 0.000 0.965 161 E HN 0.421 nan 8.360 nan 0.000 0.433 162 G N 1.933 110.687 108.800 -0.078 0.000 2.166 162 G HA2 -0.307 3.898 3.960 0.408 0.000 0.260 162 G HA3 -0.307 3.898 3.960 0.408 0.000 0.260 162 G C 0.717 175.578 174.900 -0.064 0.000 0.986 162 G CA 0.351 45.415 45.100 -0.060 0.000 0.683 162 G HN 0.401 nan 8.290 nan 0.000 0.527 163 K N -0.341 120.025 120.400 -0.056 0.000 2.355 163 K HA 0.360 4.925 4.320 0.408 0.000 0.198 163 K C 1.793 178.367 176.600 -0.043 0.000 1.039 163 K CA 0.804 57.006 56.287 -0.142 0.000 1.075 163 K CB 0.568 32.891 32.500 -0.295 0.000 0.870 163 K HN 1.373 nan 8.250 nan 0.000 0.540 164 G N 1.356 110.168 108.800 0.021 0.000 2.141 164 G HA2 -0.219 3.985 3.960 0.408 0.000 0.231 164 G HA3 -0.219 3.985 3.960 0.408 0.000 0.231 164 G C 0.149 175.119 174.900 0.116 0.000 0.984 164 G CA 0.097 45.227 45.100 0.051 0.000 0.660 164 G HN 0.088 nan 8.290 nan 0.000 0.525 165 V N 1.335 121.371 119.914 0.203 0.000 2.055 165 V HA 0.293 4.658 4.120 0.408 0.000 0.248 165 V C 0.823 177.177 176.094 0.433 0.000 1.476 165 V CA 0.577 63.061 62.300 0.307 0.000 1.417 165 V CB -0.526 31.551 31.823 0.423 0.000 1.465 165 V HN 0.493 nan 8.190 nan 0.000 0.502 166 N N 1.387 120.283 118.700 0.326 0.000 3.384 166 N HA 0.433 5.418 4.740 0.408 0.000 0.352 166 N C 0.890 176.628 175.510 0.380 0.000 1.466 166 N CA -0.878 52.367 53.050 0.325 0.000 0.629 166 N CB 0.091 38.689 38.487 0.185 0.000 1.810 166 N HN 0.238 nan 8.380 nan 0.000 0.575 167 L N 0.488 121.844 121.223 0.221 0.000 1.994 167 L HA 0.012 4.597 4.340 0.408 0.000 0.208 167 L C -0.097 176.919 176.870 0.243 0.000 1.071 167 L CA 1.929 56.861 54.840 0.153 0.000 0.745 167 L CB -0.424 41.619 42.059 -0.027 0.000 0.892 167 L HN 0.559 nan 8.230 nan 0.000 0.431 168 D N -0.563 119.983 120.400 0.244 0.000 2.443 168 D HA 0.132 5.016 4.640 0.408 0.000 0.221 168 D C 0.940 177.297 176.300 0.096 0.000 1.097 168 D CA -0.258 53.897 54.000 0.259 0.000 0.865 168 D CB 0.263 41.218 40.800 0.260 0.000 1.034 168 D HN 0.397 nan 8.370 nan 0.000 0.511 169 I N 0.784 121.326 120.570 -0.046 0.000 3.749 169 I HA 0.091 4.506 4.170 0.408 0.000 0.314 169 I C 0.984 177.052 176.117 -0.081 0.000 1.278 169 I CA -0.325 60.906 61.300 -0.114 0.000 1.158 169 I CB -0.176 37.602 38.000 -0.369 0.000 1.018 169 I HN 0.064 nan 8.210 nan 0.000 0.435 170 T N 1.831 116.362 114.554 -0.038 0.000 2.653 170 T HA -0.214 4.380 4.350 0.408 0.000 0.268 170 T C 1.723 176.411 174.700 -0.019 0.000 1.035 170 T CA 2.074 64.154 62.100 -0.033 0.000 1.154 170 T CB -0.215 68.644 68.868 -0.016 0.000 0.862 170 T HN 0.518 nan 8.240 nan 0.000 0.441 171 K N 0.775 121.175 120.400 0.000 0.000 2.439 171 K HA 0.190 4.755 4.320 0.408 0.000 0.197 171 K C 1.972 178.587 176.600 0.024 0.000 1.041 171 K CA 0.716 57.009 56.287 0.010 0.000 0.970 171 K CB 0.050 32.558 32.500 0.014 0.000 0.773 171 K HN 0.282 nan 8.250 nan 0.000 0.479 172 A N 0.507 123.342 122.820 0.026 0.000 2.348 172 A HA 0.338 4.903 4.320 0.408 0.000 0.224 172 A C 1.948 179.570 177.584 0.062 0.000 1.227 172 A CA 0.470 52.556 52.037 0.082 0.000 0.885 172 A CB -0.033 19.028 19.000 0.101 0.000 0.933 172 A HN 0.205 nan 8.150 nan 0.000 0.506 173 A N 1.016 123.829 122.820 -0.010 0.000 1.873 173 A HA -0.238 4.326 4.320 0.408 0.000 0.218 173 A C 1.706 179.271 177.584 -0.032 0.000 1.193 173 A CA 2.046 54.049 52.037 -0.056 0.000 0.629 173 A CB -0.545 18.420 19.000 -0.058 0.000 0.826 173 A HN 0.421 nan 8.150 nan 0.000 0.447 174 D N -1.854 118.557 120.400 0.019 0.000 2.144 174 D HA -0.153 4.731 4.640 0.408 0.000 0.199 174 D C 1.673 178.024 176.300 0.085 0.000 0.984 174 D CA 1.618 55.640 54.000 0.037 0.000 0.834 174 D CB -0.492 40.338 40.800 0.050 0.000 0.955 174 D HN 0.639 nan 8.370 nan 0.000 0.465 175 Y N 1.556 121.867 120.300 0.018 0.000 2.145 175 Y HA -0.176 4.618 4.550 0.407 0.000 0.286 175 Y C 2.133 178.091 175.900 0.096 0.000 1.145 175 Y CA 1.264 59.413 58.100 0.082 0.000 1.148 175 Y CB -0.525 37.989 38.460 0.089 0.000 0.981 175 Y HN -0.094 nan 8.280 nan 0.000 0.507 176 I N 0.301 120.703 120.570 -0.281 0.000 2.202 176 I HA -0.299 4.115 4.170 0.408 0.000 0.242 176 I C 2.292 178.255 176.117 -0.256 0.000 1.091 176 I CA 1.665 62.648 61.300 -0.528 0.000 1.368 176 I CB -0.424 37.174 38.000 -0.669 0.000 1.058 176 I HN 0.146 nan 8.210 nan 0.000 0.410 177 K N 0.603 120.908 120.400 -0.158 0.000 2.147 177 K HA -0.080 4.484 4.320 0.408 0.000 0.205 177 K C 1.608 178.196 176.600 -0.019 0.000 1.049 177 K CA 1.319 57.552 56.287 -0.089 0.000 0.936 177 K CB -0.279 32.177 32.500 -0.073 0.000 0.722 177 K HN 0.407 nan 8.250 nan 0.000 0.446 178 G N -0.358 108.446 108.800 0.007 0.000 3.609 178 G HA2 -0.023 4.181 3.960 0.408 0.000 0.280 178 G HA3 -0.023 4.181 3.960 0.408 0.000 0.280 178 G C 0.533 175.476 174.900 0.071 0.000 1.155 178 G CA -0.441 44.681 45.100 0.037 0.000 0.876 178 G HN 0.081 nan 8.290 nan 0.000 0.535 179 F N 1.510 121.405 119.950 -0.091 0.000 2.216 179 F HA -0.073 4.701 4.527 0.411 0.000 0.300 179 F C 2.204 178.003 175.800 -0.002 0.000 1.085 179 F CA 1.263 59.227 58.000 -0.060 0.000 1.326 179 F CB 0.060 39.060 39.000 -0.000 0.000 1.027 179 F HN 0.335 nan 8.300 nan 0.000 0.497 180 N N 0.868 119.603 118.700 0.058 0.000 2.120 180 N HA -0.241 4.743 4.740 0.408 0.000 0.188 180 N C 1.815 177.280 175.510 -0.074 0.000 1.024 180 N CA 2.022 55.060 53.050 -0.020 0.000 0.852 180 N CB -0.334 38.164 38.487 0.019 0.000 1.003 180 N HN 0.464 nan 8.380 nan 0.000 0.424 181 K N -0.960 119.412 120.400 -0.048 0.000 2.103 181 K HA -0.034 4.530 4.320 0.408 0.000 0.204 181 K C 1.782 178.340 176.600 -0.070 0.000 1.052 181 K CA 1.710 57.970 56.287 -0.045 0.000 0.945 181 K CB -0.521 31.969 32.500 -0.017 0.000 0.722 181 K HN 0.267 nan 8.250 nan 0.000 0.443 182 T N -2.176 112.318 114.554 -0.099 0.000 3.009 182 T HA 0.105 4.699 4.350 0.408 0.000 0.258 182 T C 1.466 176.036 174.700 -0.216 0.000 1.063 182 T CA 0.488 62.526 62.100 -0.104 0.000 1.139 182 T CB -0.098 68.758 68.868 -0.020 0.000 0.890 182 T HN 0.221 nan 8.240 nan 0.000 0.471 183 N N 0.327 118.764 118.700 -0.439 0.000 2.159 183 N HA 0.257 5.242 4.740 0.408 0.000 0.217 183 N C 1.200 176.497 175.510 -0.355 0.000 1.223 183 N CA 0.593 53.313 53.050 -0.549 0.000 0.896 183 N CB 1.314 39.012 38.487 -1.316 0.000 1.064 183 N HN 0.620 nan 8.380 nan 0.000 0.518 184 G N 2.290 110.947 108.800 -0.238 0.000 2.176 184 G HA2 -0.289 3.915 3.960 0.408 0.000 0.253 184 G HA3 -0.289 3.915 3.960 0.408 0.000 0.253 184 G C 0.112 174.965 174.900 -0.078 0.000 0.979 184 G CA 0.589 45.614 45.100 -0.125 0.000 0.641 184 G HN 0.576 nan 8.290 nan 0.000 0.530 185 R N -1.397 119.058 120.500 -0.074 0.000 2.692 185 R HA 0.726 5.311 4.340 0.408 0.000 0.269 185 R C -0.561 175.837 176.300 0.163 0.000 1.030 185 R CA -0.991 55.132 56.100 0.039 0.000 0.882 185 R CB 0.940 31.279 30.300 0.066 0.000 1.250 185 R HN 0.139 nan 8.270 nan 0.000 0.465 186 K N 1.268 121.753 120.400 0.142 0.000 2.295 186 K HA 0.150 4.715 4.320 0.408 0.000 0.270 186 K C -0.810 175.941 176.600 0.251 0.000 1.011 186 K CA -0.444 55.950 56.287 0.179 0.000 0.953 186 K CB 0.401 32.945 32.500 0.074 0.000 0.956 186 K HN 0.529 nan 8.250 nan 0.000 0.477 187 F N 3.496 123.489 119.950 0.072 0.000 2.602 187 F HA -0.041 4.728 4.527 0.404 0.000 0.385 187 F C 0.393 176.149 175.800 -0.072 0.000 1.063 187 F CA 0.787 58.708 58.000 -0.131 0.000 1.233 187 F CB 0.346 39.167 39.000 -0.298 0.000 1.067 187 F HN 0.304 nan 8.300 nan 0.000 0.564 188 K N 5.354 125.576 120.400 -0.298 0.000 2.265 188 K HA 0.738 5.303 4.320 0.408 0.000 0.267 188 K C -1.295 175.235 176.600 -0.117 0.000 0.994 188 K CA -0.626 55.577 56.287 -0.140 0.000 0.860 188 K CB 0.963 33.395 32.500 -0.113 0.000 1.099 188 K HN 0.718 nan 8.250 nan 0.000 0.448 189 A N 2.512 125.365 122.820 0.055 0.000 2.469 189 A HA 0.907 5.472 4.320 0.408 0.000 0.299 189 A C -1.564 176.067 177.584 0.079 0.000 1.098 189 A CA -0.718 51.425 52.037 0.175 0.000 0.737 189 A CB 1.878 21.185 19.000 0.512 0.000 1.312 189 A HN 0.757 nan 8.150 nan 0.000 0.414 190 A N 0.520 123.395 122.820 0.092 0.000 2.539 190 A HA 0.845 5.410 4.320 0.408 0.000 0.296 190 A C -0.625 176.976 177.584 0.028 0.000 1.073 190 A CA -0.405 51.596 52.037 -0.060 0.000 0.700 190 A CB 0.887 19.826 19.000 -0.102 0.000 1.296 190 A HN 1.691 nan 8.150 nan 0.000 0.405 191 H N -1.514 117.613 119.070 0.095 0.000 3.379 191 H HA 0.793 5.595 4.556 0.410 0.000 0.298 191 H C 0.648 176.046 175.328 0.116 0.000 1.672 191 H CA 0.146 56.251 56.048 0.095 0.000 1.446 191 H CB 0.907 30.690 29.762 0.035 0.000 1.710 191 H HN 0.399 nan 8.280 nan 0.000 0.791 192 T N -1.701 113.107 114.554 0.423 0.000 3.001 192 T HA 0.272 4.867 4.350 0.408 0.000 0.251 192 T C -1.103 173.934 174.700 0.561 0.000 1.040 192 T CA -0.054 62.301 62.100 0.426 0.000 0.985 192 T CB -0.439 68.721 68.868 0.487 0.000 1.011 192 T HN 0.357 nan 8.240 nan 0.000 0.509 193 F N 2.230 122.364 119.950 0.307 0.000 2.662 193 F HA 0.419 5.187 4.527 0.403 0.000 0.319 193 F C -2.835 172.839 175.800 -0.211 0.000 1.079 193 F CA -1.786 56.272 58.000 0.097 0.000 1.062 193 F CB 1.441 40.424 39.000 -0.028 0.000 1.299 193 F HN -0.203 nan 8.300 nan 0.000 0.487 194 P HA 0.193 nan 4.420 nan 0.000 0.274 194 P C -0.658 176.178 177.300 -0.772 0.000 1.231 194 P CA 0.292 62.914 63.100 -0.796 0.000 0.790 194 P CB 0.798 32.150 31.700 -0.580 0.000 0.951 195 N N -2.240 115.887 118.700 -0.956 0.000 2.782 195 N HA -0.118 4.866 4.740 0.408 0.000 0.251 195 N C 0.302 175.414 175.510 -0.664 0.000 1.101 195 N CA 1.308 53.777 53.050 -0.969 0.000 0.764 195 N CB -2.246 35.769 38.487 -0.787 0.000 1.122 195 N HN 0.488 nan 8.380 nan 0.000 0.561 196 V N -5.053 114.445 119.914 -0.694 0.000 3.119 196 V HA 0.525 4.889 4.120 0.408 0.000 0.311 196 V C 1.535 177.388 176.094 -0.402 0.000 1.259 196 V CA -0.439 61.636 62.300 -0.376 0.000 1.067 196 V CB 0.839 32.550 31.823 -0.188 0.000 1.123 196 V HN -0.102 nan 8.190 nan 0.000 0.463 197 N N 0.682 119.303 118.700 -0.132 0.000 2.155 197 N HA -0.300 4.685 4.740 0.408 0.000 0.183 197 N C 1.654 176.764 175.510 -0.667 0.000 0.905 197 N CA 2.854 55.705 53.050 -0.332 0.000 0.890 197 N CB -0.649 37.776 38.487 -0.104 0.000 1.046 197 N HN 0.839 nan 8.380 nan 0.000 0.818 198 Q N -0.150 119.482 119.800 -0.282 0.000 2.152 198 Q HA -0.173 4.412 4.340 0.408 0.000 0.206 198 Q C 1.559 177.540 176.000 -0.031 0.000 0.985 198 Q CA 1.332 57.112 55.803 -0.038 0.000 0.863 198 Q CB -0.636 28.172 28.738 0.117 0.000 0.904 198 Q HN 0.516 nan 8.270 nan 0.000 0.422 199 D N -0.087 120.157 120.400 -0.260 0.000 2.097 199 D HA -0.131 4.753 4.640 0.408 0.000 0.195 199 D C 1.705 177.952 176.300 -0.089 0.000 0.989 199 D CA 0.834 54.633 54.000 -0.335 0.000 0.827 199 D CB -0.152 40.148 40.800 -0.833 0.000 0.966 199 D HN 0.104 nan 8.370 nan 0.000 0.456 200 F N -0.294 119.649 119.950 -0.011 0.000 2.134 200 F HA -0.058 4.691 4.527 0.369 0.000 0.299 200 F C 2.424 178.508 175.800 0.474 0.000 1.097 200 F CA 0.817 58.942 58.000 0.209 0.000 1.264 200 F CB -1.225 37.849 39.000 0.123 0.000 1.001 200 F HN 0.174 nan 8.300 nan 0.000 0.479 201 W N -0.117 121.515 121.300 0.553 0.000 2.355 201 W HA -0.145 4.645 4.660 0.217 0.000 0.309 201 W C 2.575 179.315 176.519 0.367 0.000 1.206 201 W CA 0.439 58.020 57.345 0.393 0.000 1.284 201 W CB -0.605 28.957 29.460 0.170 0.000 1.145 201 W HN -0.050 nan 8.180 nan 0.000 0.502 202 I N 0.828 121.702 120.570 0.506 0.000 2.315 202 I HA -0.245 4.169 4.170 0.408 0.000 0.248 202 I C 2.532 178.993 176.117 0.573 0.000 1.117 202 I CA 1.416 62.974 61.300 0.429 0.000 1.404 202 I CB -0.169 38.030 38.000 0.332 0.000 1.071 202 I HN -0.042 nan 8.210 nan 0.000 0.419 203 R N -0.617 120.170 120.500 0.479 0.000 2.075 203 R HA -0.223 4.362 4.340 0.408 0.000 0.232 203 R C 2.282 178.913 176.300 0.551 0.000 1.126 203 R CA 1.928 58.231 56.100 0.339 0.000 0.963 203 R CB -0.576 29.668 30.300 -0.094 0.000 0.858 203 R HN 0.404 nan 8.270 nan 0.000 0.435 204 Y N -0.134 120.542 120.300 0.627 0.000 2.181 204 Y HA -0.299 4.499 4.550 0.413 0.000 0.288 204 Y C 2.197 178.412 175.900 0.525 0.000 1.146 204 Y CA 1.693 60.145 58.100 0.586 0.000 1.164 204 Y CB -0.253 38.581 38.460 0.625 0.000 0.982 204 Y HN 0.172 nan 8.280 nan 0.000 0.515 205 W N 0.066 121.659 121.300 0.488 0.000 2.333 205 W HA -0.282 4.626 4.660 0.414 0.000 0.316 205 W C 1.738 178.357 176.519 0.166 0.000 1.215 205 W CA 2.206 59.720 57.345 0.281 0.000 1.278 205 W CB -1.039 28.437 29.460 0.026 0.000 1.154 205 W HN 0.097 nan 8.180 nan 0.000 0.486 206 F N 0.844 120.824 119.950 0.051 0.000 2.075 206 F HA -0.138 4.633 4.527 0.407 0.000 0.297 206 F C 2.644 178.332 175.800 -0.187 0.000 1.113 206 F CA 2.456 60.294 58.000 -0.270 0.000 1.218 206 F CB -1.521 37.420 39.000 -0.099 0.000 0.984 206 F HN -0.010 nan 8.300 nan 0.000 0.472 207 A N -0.319 122.608 122.820 0.178 0.000 2.019 207 A HA -0.021 4.544 4.320 0.408 0.000 0.219 207 A C 2.335 179.868 177.584 -0.085 0.000 1.164 207 A CA 1.525 53.606 52.037 0.073 0.000 0.644 207 A CB -1.255 17.881 19.000 0.226 0.000 0.805 207 A HN 0.313 nan 8.150 nan 0.000 0.449 208 A N -0.757 121.987 122.820 -0.127 0.000 2.015 208 A HA 0.197 4.762 4.320 0.408 0.000 0.219 208 A C 2.062 179.584 177.584 -0.104 0.000 1.163 208 A CA 1.555 53.490 52.037 -0.171 0.000 0.646 208 A CB -0.772 18.199 19.000 -0.048 0.000 0.806 208 A HN 0.768 nan 8.150 nan 0.000 0.448 209 G N -2.328 106.415 108.800 -0.096 0.000 3.189 209 G HA2 0.401 4.605 3.960 0.408 0.000 0.225 209 G HA3 0.401 4.605 3.960 0.408 0.000 0.225 209 G C 0.992 175.832 174.900 -0.099 0.000 1.159 209 G CA 0.431 45.467 45.100 -0.107 0.000 0.763 209 G HN 1.561 nan 8.290 nan 0.000 0.549 210 G N -1.160 107.587 108.800 -0.089 0.000 2.157 210 G HA2 -0.212 3.993 3.960 0.408 0.000 0.239 210 G HA3 -0.212 3.993 3.960 0.408 0.000 0.239 210 G C 0.031 174.884 174.900 -0.078 0.000 0.982 210 G CA 0.064 45.118 45.100 -0.077 0.000 0.650 210 G HN 0.707 nan 8.290 nan 0.000 0.527 211 V N 1.490 121.357 119.914 -0.079 0.000 2.370 211 V HA 0.464 4.829 4.120 0.408 0.000 0.283 211 V C -0.049 175.983 176.094 -0.104 0.000 1.023 211 V CA -0.913 61.315 62.300 -0.120 0.000 0.857 211 V CB 1.813 33.544 31.823 -0.153 0.000 0.985 211 V HN 0.326 nan 8.190 nan 0.000 0.443 212 D N 8.090 128.418 120.400 -0.119 0.000 2.336 212 D HA 0.181 5.065 4.640 0.408 0.000 0.249 212 D C -1.277 174.899 176.300 -0.206 0.000 1.213 212 D CA -1.853 52.099 54.000 -0.080 0.000 0.870 212 D CB 2.042 42.815 40.800 -0.045 0.000 1.076 212 D HN 0.275 nan 8.370 nan 0.000 0.483 213 P HA -0.076 nan 4.420 nan 0.000 0.228 213 P C 0.389 177.519 177.300 -0.284 0.000 1.151 213 P CA 0.683 63.555 63.100 -0.379 0.000 0.770 213 P CB 0.725 32.197 31.700 -0.380 0.000 0.786 214 D N -0.815 119.464 120.400 -0.203 0.000 2.324 214 D HA -0.020 4.865 4.640 0.408 0.000 0.212 214 D C 1.905 178.153 176.300 -0.087 0.000 0.984 214 D CA 1.613 55.542 54.000 -0.119 0.000 0.885 214 D CB 0.167 40.936 40.800 -0.051 0.000 0.996 214 D HN 0.308 nan 8.370 nan 0.000 0.505 215 T N -2.448 112.054 114.554 -0.087 0.000 2.999 215 T HA 0.035 4.630 4.350 0.408 0.000 0.247 215 T C 1.225 175.874 174.700 -0.086 0.000 1.012 215 T CA 0.082 62.141 62.100 -0.069 0.000 1.048 215 T CB 0.297 69.137 68.868 -0.046 0.000 1.020 215 T HN -0.247 nan 8.240 nan 0.000 0.478 216 D N 1.708 122.031 120.400 -0.128 0.000 2.333 216 D HA 0.277 5.162 4.640 0.408 0.000 0.208 216 D C 1.024 177.232 176.300 -0.153 0.000 0.984 216 D CA 0.432 54.348 54.000 -0.141 0.000 0.873 216 D CB 0.474 41.166 40.800 -0.180 0.000 0.935 216 D HN 0.689 nan 8.370 nan 0.000 0.521 217 I N -3.225 117.232 120.570 -0.188 0.000 3.354 217 I HA 0.438 4.852 4.170 0.408 0.000 0.316 217 I C -1.365 174.692 176.117 -0.099 0.000 1.182 217 I CA -1.007 60.207 61.300 -0.143 0.000 0.942 217 I CB 2.352 40.181 38.000 -0.285 0.000 1.299 217 I HN -0.474 nan 8.210 nan 0.000 0.473 218 D N 3.203 123.574 120.400 -0.048 0.000 2.485 218 D HA 0.395 5.280 4.640 0.408 0.000 0.229 218 D C -1.007 175.268 176.300 -0.042 0.000 1.101 218 D CA 0.054 54.028 54.000 -0.043 0.000 0.906 218 D CB 1.470 42.254 40.800 -0.026 0.000 1.019 218 D HN 0.364 nan 8.370 nan 0.000 0.516 219 L N 3.936 125.127 121.223 -0.053 0.000 2.255 219 L HA 0.403 4.987 4.340 0.408 0.000 0.289 219 L C -1.166 175.664 176.870 -0.066 0.000 1.046 219 L CA -0.096 54.730 54.840 -0.022 0.000 0.816 219 L CB 0.195 42.256 42.059 0.003 0.000 1.197 219 L HN 0.189 nan 8.230 nan 0.000 0.427 220 L N 4.021 125.149 121.223 -0.158 0.000 2.301 220 L HA 0.821 5.406 4.340 0.408 0.000 0.264 220 L C -0.089 176.468 176.870 -0.523 0.000 1.016 220 L CA -1.098 53.603 54.840 -0.232 0.000 0.821 220 L CB 1.804 43.775 42.059 -0.147 0.000 1.346 220 L HN 0.587 nan 8.230 nan 0.000 0.429 221 A N 1.557 124.143 122.820 -0.391 0.000 2.269 221 A HA 0.709 5.273 4.320 0.408 0.000 0.302 221 A C -0.665 176.822 177.584 -0.161 0.000 1.266 221 A CA -0.346 51.483 52.037 -0.347 0.000 0.894 221 A CB 0.397 19.373 19.000 -0.040 0.000 1.147 221 A HN 0.373 nan 8.150 nan 0.000 0.537 222 V N 4.328 124.161 119.914 -0.135 0.000 2.841 222 V HA 0.374 4.738 4.120 0.408 0.000 0.310 222 V C -2.533 173.534 176.094 -0.045 0.000 1.090 222 V CA -1.821 60.428 62.300 -0.086 0.000 0.930 222 V CB 2.146 33.894 31.823 -0.125 0.000 1.014 222 V HN 0.748 nan 8.190 nan 0.000 0.425 223 P HA 0.091 nan 4.420 nan 0.000 0.265 223 P C -1.851 175.396 177.300 -0.089 0.000 1.187 223 P CA -0.766 62.323 63.100 -0.019 0.000 0.766 223 P CB 0.301 31.990 31.700 -0.018 0.000 0.820 224 P HA -0.247 nan 4.420 nan 0.000 0.215 224 P C 1.029 178.070 177.300 -0.432 0.000 1.153 224 P CA 1.831 64.765 63.100 -0.278 0.000 0.853 224 P CB -0.219 31.356 31.700 -0.209 0.000 0.788 225 A N 0.452 123.152 122.820 -0.199 0.000 1.902 225 A HA -0.203 4.362 4.320 0.408 0.000 0.217 225 A C 2.402 179.887 177.584 -0.166 0.000 1.181 225 A CA 1.784 53.745 52.037 -0.126 0.000 0.623 225 A CB -1.441 17.581 19.000 0.035 0.000 0.818 225 A HN 0.243 nan 8.150 nan 0.000 0.443 226 E N -0.802 119.310 120.200 -0.146 0.000 2.150 226 E HA -0.135 4.459 4.350 0.408 0.000 0.193 226 E C 1.886 178.355 176.600 -0.218 0.000 0.985 226 E CA 1.480 57.797 56.400 -0.140 0.000 0.814 226 E CB -0.090 29.550 29.700 -0.100 0.000 0.752 226 E HN 0.565 nan 8.360 nan 0.000 0.466 227 T N 0.424 114.788 114.554 -0.316 0.000 2.737 227 T HA -0.145 4.449 4.350 0.408 0.000 0.265 227 T C 1.858 176.197 174.700 -0.601 0.000 1.038 227 T CA 1.235 63.059 62.100 -0.459 0.000 1.144 227 T CB -0.335 68.186 68.868 -0.579 0.000 0.866 227 T HN 0.129 nan 8.240 nan 0.000 0.434 228 V N 1.223 120.731 119.914 -0.676 0.000 2.407 228 V HA -0.183 4.182 4.120 0.408 0.000 0.248 228 V C 2.540 178.468 176.094 -0.276 0.000 1.055 228 V CA 2.202 64.172 62.300 -0.551 0.000 1.049 228 V CB -0.520 31.033 31.823 -0.450 0.000 0.662 228 V HN 0.368 nan 8.190 nan 0.000 0.455 229 Q N 0.815 120.490 119.800 -0.208 0.000 2.124 229 Q HA -0.028 4.556 4.340 0.408 0.000 0.202 229 Q C 2.068 177.995 176.000 -0.121 0.000 0.977 229 Q CA 2.308 58.041 55.803 -0.116 0.000 0.850 229 Q CB -1.114 27.573 28.738 -0.086 0.000 0.901 229 Q HN 0.638 nan 8.270 nan 0.000 0.429 230 G N -0.026 108.674 108.800 -0.168 0.000 2.422 230 G HA2 -0.232 3.973 3.960 0.408 0.000 0.218 230 G HA3 -0.232 3.973 3.960 0.408 0.000 0.218 230 G C 1.375 176.197 174.900 -0.130 0.000 1.146 230 G CA 0.910 45.925 45.100 -0.142 0.000 0.769 230 G HN 0.371 nan 8.290 nan 0.000 0.547 231 M N -0.124 119.370 119.600 -0.176 0.000 2.175 231 M HA -0.004 4.721 4.480 0.408 0.000 0.264 231 M C 2.765 179.027 176.300 -0.063 0.000 1.063 231 M CA 1.089 56.315 55.300 -0.123 0.000 1.119 231 M CB -0.191 32.314 32.600 -0.157 0.000 1.377 231 M HN 0.156 nan 8.290 nan 0.000 0.415 232 R N 0.134 120.596 120.500 -0.063 0.000 2.092 232 R HA -0.050 4.534 4.340 0.408 0.000 0.231 232 R C 1.563 177.851 176.300 -0.021 0.000 1.119 232 R CA 1.009 57.093 56.100 -0.026 0.000 0.970 232 R CB -0.394 29.894 30.300 -0.019 0.000 0.864 232 R HN 0.430 nan 8.270 nan 0.000 0.440 233 N N -0.219 118.461 118.700 -0.034 0.000 2.463 233 N HA -0.011 4.973 4.740 0.408 0.000 0.181 233 N C 0.953 176.453 175.510 -0.017 0.000 1.078 233 N CA 1.160 54.195 53.050 -0.024 0.000 0.902 233 N CB 0.638 39.106 38.487 -0.032 0.000 0.970 233 N HN 0.413 nan 8.380 nan 0.000 0.451 234 G N 0.439 109.227 108.800 -0.020 0.000 2.137 234 G HA2 -0.279 3.926 3.960 0.408 0.000 0.237 234 G HA3 -0.279 3.926 3.960 0.408 0.000 0.237 234 G C 0.811 175.714 174.900 0.004 0.000 1.002 234 G CA 0.968 46.067 45.100 -0.003 0.000 0.702 234 G HN 0.479 nan 8.290 nan 0.000 0.515 235 T N -3.479 111.061 114.554 -0.022 0.000 2.971 235 T HA 0.584 5.179 4.350 0.408 0.000 0.252 235 T C 0.861 175.529 174.700 -0.054 0.000 1.022 235 T CA 0.237 62.323 62.100 -0.023 0.000 0.980 235 T CB 0.360 69.206 68.868 -0.036 0.000 1.044 235 T HN 0.166 nan 8.240 nan 0.000 0.501 236 M N 2.479 122.027 119.600 -0.086 0.000 2.227 236 M HA 0.461 5.186 4.480 0.408 0.000 0.335 236 M C -0.323 175.896 176.300 -0.135 0.000 1.053 236 M CA -0.851 54.371 55.300 -0.131 0.000 0.973 236 M CB 1.711 34.204 32.600 -0.177 0.000 1.623 236 M HN -0.014 nan 8.290 nan 0.000 0.434 237 D N 1.585 121.827 120.400 -0.264 0.000 2.271 237 D HA 0.339 5.223 4.640 0.408 0.000 0.206 237 D C 0.350 176.543 176.300 -0.177 0.000 0.967 237 D CA 0.657 54.423 54.000 -0.390 0.000 0.867 237 D CB 0.926 40.833 40.800 -1.488 0.000 0.960 237 D HN 0.674 nan 8.370 nan 0.000 0.509 238 A N 0.193 122.990 122.820 -0.038 0.000 2.586 238 A HA 0.578 5.142 4.320 0.408 0.000 0.291 238 A C -1.844 175.915 177.584 0.292 0.000 1.062 238 A CA -0.945 51.191 52.037 0.165 0.000 0.666 238 A CB 0.769 19.932 19.000 0.272 0.000 1.281 238 A HN 0.126 nan 8.150 nan 0.000 0.421 239 F N -0.751 119.146 119.950 -0.087 0.000 2.672 239 F HA 0.727 5.503 4.527 0.415 0.000 0.311 239 F C -0.369 175.382 175.800 -0.083 0.000 1.113 239 F CA -0.515 57.444 58.000 -0.070 0.000 0.996 239 F CB 1.477 40.411 39.000 -0.110 0.000 1.286 239 F HN 0.555 nan 8.300 nan 0.000 0.441 240 S N 2.870 118.523 115.700 -0.079 0.000 2.416 240 S HA 0.448 5.163 4.470 0.408 0.000 0.302 240 S C -0.210 174.298 174.600 -0.152 0.000 1.120 240 S CA 0.202 58.331 58.200 -0.118 0.000 1.067 240 S CB 0.073 63.342 63.200 0.115 0.000 1.057 240 S HN 0.915 nan 8.310 nan 0.000 0.518 241 T N 2.924 117.261 114.554 -0.360 0.000 2.676 241 T HA 0.907 5.502 4.350 0.408 0.000 0.269 241 T C -0.069 174.624 174.700 -0.011 0.000 0.952 241 T CA -0.009 61.969 62.100 -0.203 0.000 1.040 241 T CB 1.392 69.952 68.868 -0.514 0.000 1.352 241 T HN 0.754 nan 8.240 nan 0.000 0.554 242 G N 0.261 109.149 108.800 0.147 0.000 2.608 242 G HA2 0.507 4.712 3.960 0.408 0.000 0.291 242 G HA3 0.507 4.712 3.960 0.408 0.000 0.291 242 G C -1.822 173.228 174.900 0.250 0.000 1.425 242 G CA -0.711 44.491 45.100 0.170 0.000 0.787 242 G HN 0.627 nan 8.290 nan 0.000 0.484 243 D N 1.010 121.523 120.400 0.189 0.000 2.443 243 D HA 0.201 5.086 4.640 0.408 0.000 0.239 243 D C -1.371 174.985 176.300 0.093 0.000 1.136 243 D CA -0.768 53.334 54.000 0.169 0.000 0.879 243 D CB 1.846 42.735 40.800 0.149 0.000 1.195 243 D HN 0.151 nan 8.370 nan 0.000 0.443 244 P HA 0.014 nan 4.420 nan 0.000 0.255 244 P C 0.822 178.103 177.300 -0.032 0.000 1.357 244 P CA 0.091 63.177 63.100 -0.023 0.000 0.839 244 P CB -0.115 31.540 31.700 -0.074 0.000 1.356 245 W N 1.072 122.462 121.300 0.150 0.000 2.381 245 W HA -0.025 4.870 4.660 0.391 0.000 0.301 245 W C -0.595 176.034 176.519 0.183 0.000 1.205 245 W CA 0.718 58.169 57.345 0.176 0.000 1.285 245 W CB -2.019 27.554 29.460 0.188 0.000 1.133 245 W HN 0.181 nan 8.180 nan 0.000 0.521 246 P HA -0.282 nan 4.420 nan 0.000 0.214 246 P C 1.243 178.715 177.300 0.287 0.000 1.163 246 P CA 1.730 64.997 63.100 0.277 0.000 0.889 246 P CB -0.388 31.460 31.700 0.248 0.000 0.790 247 Y N 0.802 121.212 120.300 0.183 0.000 2.081 247 Y HA -0.287 4.506 4.550 0.405 0.000 0.280 247 Y C 2.420 178.401 175.900 0.134 0.000 1.163 247 Y CA 1.829 60.006 58.100 0.129 0.000 1.135 247 Y CB -0.506 37.997 38.460 0.072 0.000 0.970 247 Y HN -0.232 nan 8.280 nan 0.000 0.498 248 R N -0.451 120.234 120.500 0.309 0.000 2.096 248 R HA -0.170 4.414 4.340 0.408 0.000 0.235 248 R C 2.077 178.488 176.300 0.184 0.000 1.127 248 R CA 1.521 57.759 56.100 0.230 0.000 0.968 248 R CB -0.331 30.129 30.300 0.268 0.000 0.861 248 R HN 0.363 nan 8.270 nan 0.000 0.440 249 I N 0.640 121.364 120.570 0.257 0.000 2.226 249 I HA -0.216 4.199 4.170 0.408 0.000 0.245 249 I C 2.491 178.680 176.117 0.119 0.000 1.100 249 I CA 1.457 62.888 61.300 0.219 0.000 1.374 249 I CB -1.135 37.032 38.000 0.277 0.000 1.057 249 I HN 0.068 nan 8.210 nan 0.000 0.413 250 V N -0.845 119.111 119.914 0.069 0.000 2.407 250 V HA -0.132 4.232 4.120 0.408 0.000 0.245 250 V C 2.570 178.636 176.094 -0.047 0.000 1.041 250 V CA 1.777 64.093 62.300 0.027 0.000 1.040 250 V CB -1.895 29.942 31.823 0.023 0.000 0.671 250 V HN 0.477 nan 8.190 nan 0.000 0.455 251 T N -0.624 113.826 114.554 -0.173 0.000 2.867 251 T HA -0.140 4.455 4.350 0.408 0.000 0.268 251 T C 1.483 176.145 174.700 -0.064 0.000 1.057 251 T CA 1.738 63.714 62.100 -0.206 0.000 1.136 251 T CB -0.599 67.997 68.868 -0.453 0.000 0.874 251 T HN 0.644 nan 8.240 nan 0.000 0.466 252 E N 1.449 121.644 120.200 -0.010 0.000 2.403 252 E HA 0.172 4.767 4.350 0.408 0.000 0.188 252 E C -0.142 176.484 176.600 0.043 0.000 1.056 252 E CA -0.403 56.017 56.400 0.034 0.000 0.892 252 E CB -0.089 29.653 29.700 0.070 0.000 1.049 252 E HN 0.379 nan 8.360 nan 0.000 0.465 253 N N 0.530 119.253 118.700 0.038 0.000 2.710 253 N HA -0.235 4.749 4.740 0.408 0.000 0.249 253 N C 0.506 176.057 175.510 0.067 0.000 1.059 253 N CA 0.794 53.876 53.050 0.053 0.000 0.720 253 N CB -1.386 37.126 38.487 0.042 0.000 0.983 253 N HN 0.406 nan 8.380 nan 0.000 0.544 254 I N -1.219 119.398 120.570 0.079 0.000 2.716 254 I HA 0.093 4.508 4.170 0.408 0.000 0.259 254 I C 1.603 177.773 176.117 0.089 0.000 1.172 254 I CA 1.009 62.354 61.300 0.075 0.000 1.478 254 I CB 0.130 38.180 38.000 0.084 0.000 1.104 254 I HN 0.362 nan 8.210 nan 0.000 0.439 255 G N -0.296 108.576 108.800 0.120 0.000 2.341 255 G HA2 0.350 4.554 3.960 0.408 0.000 0.299 255 G HA3 0.350 4.554 3.960 0.408 0.000 0.299 255 G C -1.914 173.104 174.900 0.197 0.000 1.274 255 G CA -0.475 44.711 45.100 0.144 0.000 0.853 255 G HN 0.080 nan 8.290 nan 0.000 0.493 256 Y N -1.702 118.652 120.300 0.089 0.000 2.634 256 Y HA 0.871 5.667 4.550 0.411 0.000 0.340 256 Y C -0.374 175.544 175.900 0.029 0.000 1.058 256 Y CA -1.875 56.261 58.100 0.059 0.000 1.081 256 Y CB 1.586 40.081 38.460 0.059 0.000 1.295 256 Y HN 0.406 nan 8.280 nan 0.000 0.487 257 M N 2.466 122.157 119.600 0.153 0.000 2.061 257 M HA 0.382 5.107 4.480 0.408 0.000 0.346 257 M C 0.740 177.064 176.300 0.039 0.000 1.112 257 M CA -0.407 54.871 55.300 -0.037 0.000 1.021 257 M CB 0.829 33.406 32.600 -0.038 0.000 1.530 257 M HN 1.098 nan 8.290 nan 0.000 0.437 258 A N 3.190 125.916 122.820 -0.157 0.000 1.972 258 A HA 0.364 4.929 4.320 0.408 0.000 0.219 258 A C 1.040 178.561 177.584 -0.105 0.000 1.169 258 A CA 1.455 53.486 52.037 -0.010 0.000 0.635 258 A CB -0.135 18.762 19.000 -0.172 0.000 0.810 258 A HN 0.882 nan 8.150 nan 0.000 0.446 259 G N -2.389 106.231 108.800 -0.300 0.000 2.411 259 G HA2 0.464 4.668 3.960 0.408 0.000 0.295 259 G HA3 0.464 4.668 3.960 0.408 0.000 0.295 259 G C -1.160 173.496 174.900 -0.406 0.000 1.542 259 G CA -0.870 44.041 45.100 -0.316 0.000 0.814 259 G HN 0.259 nan 8.290 nan 0.000 0.557 260 L N 0.687 121.675 121.223 -0.391 0.000 2.360 260 L HA 0.415 5.000 4.340 0.408 0.000 0.271 260 L C 2.218 178.828 176.870 -0.433 0.000 1.057 260 L CA -0.321 54.256 54.840 -0.438 0.000 0.803 260 L CB 1.774 43.535 42.059 -0.496 0.000 1.207 260 L HN 0.885 nan 8.230 nan 0.000 0.445 261 T N -2.250 112.026 114.554 -0.463 0.000 2.962 261 T HA -0.135 4.460 4.350 0.408 0.000 0.270 261 T C 1.597 176.003 174.700 -0.490 0.000 1.088 261 T CA 0.865 62.582 62.100 -0.639 0.000 1.127 261 T CB -0.117 68.129 68.868 -1.037 0.000 0.883 261 T HN 0.677 nan 8.240 nan 0.000 0.493 262 A N 1.438 124.052 122.820 -0.344 0.000 2.070 262 A HA -0.088 4.477 4.320 0.408 0.000 0.220 262 A C 2.376 179.775 177.584 -0.308 0.000 1.159 262 A CA 1.369 53.219 52.037 -0.312 0.000 0.656 262 A CB -0.577 18.238 19.000 -0.309 0.000 0.800 262 A HN 0.667 nan 8.150 nan 0.000 0.453 263 Q N -0.963 118.659 119.800 -0.297 0.000 2.259 263 Q HA 0.170 4.754 4.340 0.408 0.000 0.201 263 Q C 1.872 177.752 176.000 -0.199 0.000 0.938 263 Q CA 0.733 56.396 55.803 -0.233 0.000 0.872 263 Q CB -0.068 28.525 28.738 -0.243 0.000 0.971 263 Q HN 0.705 nan 8.270 nan 0.000 0.494 264 I N -0.829 119.571 120.570 -0.283 0.000 2.252 264 I HA -0.148 4.267 4.170 0.408 0.000 0.245 264 I C 0.560 176.732 176.117 0.093 0.000 1.102 264 I CA 0.781 61.994 61.300 -0.145 0.000 1.385 264 I CB 0.201 38.087 38.000 -0.189 0.000 1.064 264 I HN 0.280 nan 8.210 nan 0.000 0.414 265 W N 2.590 123.644 121.300 -0.410 0.000 2.534 265 W HA 0.378 5.297 4.660 0.432 0.000 0.292 265 W C -3.081 173.168 176.519 -0.451 0.000 1.027 265 W CA -3.293 53.717 57.345 -0.560 0.000 1.304 265 W CB 0.331 29.266 29.460 -0.875 0.000 1.187 265 W HN -0.257 nan 8.180 nan 0.000 0.356 266 P HA -0.070 nan 4.420 nan 0.000 0.261 266 P C -0.662 176.323 177.300 -0.526 0.000 1.183 266 P CA 1.256 64.060 63.100 -0.493 0.000 0.761 266 P CB 0.002 31.410 31.700 -0.487 0.000 0.785 267 Y N 0.266 120.349 120.300 -0.362 0.000 3.825 267 Y HA -0.276 4.513 4.550 0.399 0.000 0.221 267 Y C 1.389 176.812 175.900 -0.794 0.000 1.195 267 Y CA 0.336 58.143 58.100 -0.489 0.000 1.699 267 Y CB -3.238 35.032 38.460 -0.318 0.000 1.531 267 Y HN 0.564 nan 8.280 nan 0.000 0.640 268 H N 1.176 119.654 119.070 -0.988 0.000 2.771 268 H HA 0.303 5.062 4.556 0.340 0.000 0.364 268 H C -2.493 172.220 175.328 -1.025 0.000 1.133 268 H CA -1.633 53.394 56.048 -1.702 0.000 1.423 268 H CB 1.003 29.698 29.762 -1.779 0.000 1.425 268 H HN 0.133 nan 8.280 nan 0.000 0.606 269 P HA 0.049 nan 4.420 nan 0.000 0.271 269 P C 0.070 177.493 177.300 0.206 0.000 1.218 269 P CA 0.192 63.092 63.100 -0.333 0.000 0.780 269 P CB 1.762 33.365 31.700 -0.162 0.000 0.901 270 E N 1.930 122.266 120.200 0.227 0.000 4.072 270 E HA 0.225 4.820 4.350 0.408 0.000 0.247 270 E C -0.393 176.480 176.600 0.455 0.000 1.033 270 E CA 0.094 56.751 56.400 0.428 0.000 1.019 270 E CB 0.046 29.829 29.700 0.137 0.000 2.662 270 E HN 0.395 nan 8.360 nan 0.000 0.514 271 E N -0.684 119.685 120.200 0.282 0.000 2.248 271 E HA 0.407 5.002 4.350 0.408 0.000 0.272 271 E C -1.022 175.766 176.600 0.313 0.000 1.008 271 E CA -0.570 56.043 56.400 0.354 0.000 0.856 271 E CB 1.200 31.084 29.700 0.305 0.000 1.120 271 E HN 0.203 nan 8.360 nan 0.000 0.397 272 Y N 0.128 120.561 120.300 0.222 0.000 2.605 272 Y HA 0.329 5.080 4.550 0.335 0.000 0.343 272 Y C -0.584 175.502 175.900 0.309 0.000 1.036 272 Y CA -1.093 57.155 58.100 0.247 0.000 1.065 272 Y CB 1.094 39.691 38.460 0.228 0.000 1.288 272 Y HN 0.359 nan 8.280 nan 0.000 0.481 273 L N 2.343 123.844 121.223 0.463 0.000 2.276 273 L HA 0.859 5.444 4.340 0.408 0.000 0.286 273 L C -0.653 176.487 176.870 0.450 0.000 1.061 273 L CA -0.183 54.900 54.840 0.404 0.000 0.807 273 L CB 0.147 42.399 42.059 0.320 0.000 1.177 273 L HN 0.652 nan 8.230 nan 0.000 0.429 274 A N 6.253 129.388 122.820 0.525 0.000 2.486 274 A HA 0.830 5.395 4.320 0.408 0.000 0.300 274 A C -1.166 176.624 177.584 0.342 0.000 1.048 274 A CA -0.496 51.760 52.037 0.365 0.000 0.696 274 A CB 1.000 20.103 19.000 0.171 0.000 1.278 274 A HN 0.679 nan 8.150 nan 0.000 0.405 275 I N 1.099 121.794 120.570 0.208 0.000 2.730 275 I HA 0.420 4.835 4.170 0.408 0.000 0.298 275 I C 0.235 176.396 176.117 0.073 0.000 1.089 275 I CA -0.915 60.467 61.300 0.136 0.000 1.041 275 I CB 2.206 40.268 38.000 0.102 0.000 1.235 275 I HN 0.740 nan 8.210 nan 0.000 0.423 276 R N 2.361 122.883 120.500 0.037 0.000 2.583 276 R HA 0.068 4.652 4.340 0.408 0.000 0.274 276 R C 1.072 177.348 176.300 -0.040 0.000 0.998 276 R CA 0.315 56.402 56.100 -0.021 0.000 1.081 276 R CB 0.445 30.769 30.300 0.041 0.000 0.940 276 R HN 0.844 nan 8.270 nan 0.000 0.413 277 A N 3.253 125.878 122.820 -0.325 0.000 1.933 277 A HA -0.223 4.342 4.320 0.408 0.000 0.218 277 A C 1.560 179.082 177.584 -0.104 0.000 1.175 277 A CA 1.826 53.500 52.037 -0.605 0.000 0.628 277 A CB -0.354 18.054 19.000 -0.987 0.000 0.814 277 A HN 0.909 nan 8.150 nan 0.000 0.444 278 D N -1.722 118.661 120.400 -0.029 0.000 2.144 278 D HA -0.224 4.660 4.640 0.408 0.000 0.199 278 D C 1.715 178.081 176.300 0.110 0.000 0.984 278 D CA 1.173 55.198 54.000 0.042 0.000 0.834 278 D CB -0.804 40.015 40.800 0.032 0.000 0.955 278 D HN 0.681 nan 8.370 nan 0.000 0.465 279 W N 1.144 122.447 121.300 0.006 0.000 2.407 279 W HA -0.072 4.837 4.660 0.414 0.000 0.305 279 W C 2.235 178.797 176.519 0.071 0.000 1.196 279 W CA 1.508 58.875 57.345 0.036 0.000 1.311 279 W CB -0.126 29.358 29.460 0.039 0.000 1.135 279 W HN -0.165 nan 8.180 nan 0.000 0.514 280 V N 0.906 121.111 119.914 0.486 0.000 2.343 280 V HA -0.313 4.051 4.120 0.408 0.000 0.247 280 V C 1.904 178.121 176.094 0.205 0.000 1.051 280 V CA 2.334 64.890 62.300 0.426 0.000 1.036 280 V CB -0.936 31.243 31.823 0.593 0.000 0.654 280 V HN 0.080 nan 8.190 nan 0.000 0.451 281 D N -0.166 120.360 120.400 0.209 0.000 2.144 281 D HA -0.174 4.710 4.640 0.408 0.000 0.199 281 D C 2.165 178.467 176.300 0.003 0.000 0.984 281 D CA 1.312 55.388 54.000 0.126 0.000 0.834 281 D CB -0.164 40.712 40.800 0.128 0.000 0.955 281 D HN 0.422 nan 8.370 nan 0.000 0.465 282 K N 0.059 120.414 120.400 -0.076 0.000 2.228 282 K HA -0.001 4.563 4.320 0.408 0.000 0.202 282 K C 0.049 176.495 176.600 -0.257 0.000 1.051 282 K CA 0.655 56.844 56.287 -0.163 0.000 0.960 282 K CB 0.357 32.733 32.500 -0.208 0.000 0.743 282 K HN -0.032 nan 8.250 nan 0.000 0.458 283 N N 1.472 119.945 118.700 -0.378 0.000 2.757 283 N HA 0.112 5.097 4.740 0.408 0.000 0.296 283 N C -2.352 173.041 175.510 -0.195 0.000 1.874 283 N CA -1.094 51.694 53.050 -0.437 0.000 0.885 283 N CB 1.584 39.444 38.487 -1.044 0.000 1.242 283 N HN 0.165 nan 8.380 nan 0.000 0.488 284 P HA -0.160 nan 4.420 nan 0.000 0.215 284 P C 1.076 178.389 177.300 0.022 0.000 1.153 284 P CA 1.270 64.373 63.100 0.005 0.000 0.853 284 P CB 0.632 32.333 31.700 0.001 0.000 0.788 285 K N -0.067 120.332 120.400 -0.002 0.000 2.057 285 K HA -0.011 4.554 4.320 0.408 0.000 0.206 285 K C 2.430 179.063 176.600 0.056 0.000 1.050 285 K CA 1.346 57.645 56.287 0.021 0.000 0.935 285 K CB -0.572 31.934 32.500 0.009 0.000 0.715 285 K HN 0.026 nan 8.250 nan 0.000 0.439 286 A N 1.079 123.930 122.820 0.052 0.000 1.933 286 A HA -0.143 4.422 4.320 0.408 0.000 0.218 286 A C 2.201 179.942 177.584 0.261 0.000 1.175 286 A CA 1.908 54.036 52.037 0.151 0.000 0.628 286 A CB -0.900 18.184 19.000 0.140 0.000 0.814 286 A HN 0.231 nan 8.150 nan 0.000 0.444 287 T N 0.057 114.781 114.554 0.282 0.000 2.708 287 T HA -0.138 4.457 4.350 0.408 0.000 0.266 287 T C 1.928 176.735 174.700 0.178 0.000 1.037 287 T CA 1.739 64.034 62.100 0.325 0.000 1.146 287 T CB -0.197 68.861 68.868 0.315 0.000 0.865 287 T HN 0.532 nan 8.240 nan 0.000 0.435 288 K N 0.961 121.425 120.400 0.105 0.000 2.147 288 K HA 0.060 4.625 4.320 0.408 0.000 0.205 288 K C 2.641 179.228 176.600 -0.021 0.000 1.049 288 K CA 1.018 57.323 56.287 0.029 0.000 0.936 288 K CB -0.241 32.259 32.500 0.000 0.000 0.722 288 K HN 0.280 nan 8.250 nan 0.000 0.446 289 A N 1.479 124.319 122.820 0.033 0.000 1.902 289 A HA -0.137 4.428 4.320 0.408 0.000 0.217 289 A C 2.104 179.738 177.584 0.085 0.000 1.181 289 A CA 1.216 53.272 52.037 0.032 0.000 0.623 289 A CB -0.588 18.509 19.000 0.163 0.000 0.818 289 A HN 0.149 nan 8.150 nan 0.000 0.443 290 L N -0.808 120.510 121.223 0.158 0.000 2.046 290 L HA -0.182 4.403 4.340 0.408 0.000 0.208 290 L C 2.595 179.618 176.870 0.255 0.000 1.077 290 L CA 1.076 56.068 54.840 0.253 0.000 0.747 290 L CB -0.543 41.596 42.059 0.134 0.000 0.896 290 L HN 0.369 nan 8.230 nan 0.000 0.432 291 L N -0.315 120.981 121.223 0.122 0.000 2.042 291 L HA -0.247 4.337 4.340 0.408 0.000 0.210 291 L C 2.671 179.508 176.870 -0.055 0.000 1.076 291 L CA 1.501 56.378 54.840 0.062 0.000 0.749 291 L CB -0.389 41.677 42.059 0.011 0.000 0.893 291 L HN 0.220 nan 8.230 nan 0.000 0.432 292 K N -0.401 119.874 120.400 -0.208 0.000 2.097 292 K HA -0.110 4.455 4.320 0.408 0.000 0.206 292 K C 2.119 178.585 176.600 -0.224 0.000 1.049 292 K CA 1.233 57.279 56.287 -0.402 0.000 0.933 292 K CB -0.490 31.341 32.500 -1.115 0.000 0.717 292 K HN 0.400 nan 8.250 nan 0.000 0.442 293 G N 1.797 110.572 108.800 -0.042 0.000 2.418 293 G HA2 -0.209 3.995 3.960 0.408 0.000 0.217 293 G HA3 -0.209 3.995 3.960 0.408 0.000 0.217 293 G C 1.458 176.258 174.900 -0.167 0.000 1.158 293 G CA 0.478 45.648 45.100 0.115 0.000 0.771 293 G HN 0.051 nan 8.290 nan 0.000 0.545 294 I N 0.832 121.358 120.570 -0.072 0.000 2.226 294 I HA -0.117 4.298 4.170 0.408 0.000 0.245 294 I C 2.898 178.931 176.117 -0.139 0.000 1.100 294 I CA 1.144 62.392 61.300 -0.086 0.000 1.374 294 I CB -0.898 37.174 38.000 0.121 0.000 1.057 294 I HN 0.251 nan 8.210 nan 0.000 0.413 295 M N -0.054 119.472 119.600 -0.124 0.000 2.080 295 M HA -0.223 4.501 4.480 0.408 0.000 0.260 295 M C 2.142 178.037 176.300 -0.675 0.000 1.068 295 M CA 1.763 56.897 55.300 -0.276 0.000 1.109 295 M CB -0.489 31.983 32.600 -0.213 0.000 1.342 295 M HN 0.195 nan 8.290 nan 0.000 0.405 296 E N 0.247 120.113 120.200 -0.556 0.000 2.110 296 E HA -0.156 4.439 4.350 0.408 0.000 0.193 296 E C 2.115 178.040 176.600 -1.125 0.000 0.988 296 E CA 1.208 57.145 56.400 -0.773 0.000 0.804 296 E CB -0.100 29.270 29.700 -0.549 0.000 0.745 296 E HN 0.512 nan 8.360 nan 0.000 0.458 297 A N 1.209 123.382 122.820 -1.079 0.000 1.902 297 A HA -0.245 4.320 4.320 0.408 0.000 0.217 297 A C 2.034 179.401 177.584 -0.363 0.000 1.181 297 A CA 1.333 52.885 52.037 -0.809 0.000 0.623 297 A CB -0.409 18.301 19.000 -0.484 0.000 0.818 297 A HN 0.181 nan 8.150 nan 0.000 0.443 298 Q N -0.648 118.979 119.800 -0.288 0.000 2.084 298 Q HA -0.239 4.346 4.340 0.408 0.000 0.202 298 Q C 2.324 178.259 176.000 -0.109 0.000 0.978 298 Q CA 1.777 57.549 55.803 -0.053 0.000 0.844 298 Q CB -0.233 28.632 28.738 0.211 0.000 0.898 298 Q HN 0.776 nan 8.270 nan 0.000 0.426 299 Q N -0.530 118.964 119.800 -0.511 0.000 2.096 299 Q HA -0.215 4.370 4.340 0.408 0.000 0.204 299 Q C 1.694 177.574 176.000 -0.199 0.000 0.982 299 Q CA 1.453 56.910 55.803 -0.578 0.000 0.850 299 Q CB -0.255 27.892 28.738 -0.985 0.000 0.901 299 Q HN 0.444 nan 8.270 nan 0.000 0.422 300 W N 1.120 122.199 121.300 -0.368 0.000 2.358 300 W HA -0.139 4.762 4.660 0.402 0.000 0.303 300 W C 1.663 178.114 176.519 -0.113 0.000 1.208 300 W CA 1.290 58.517 57.345 -0.197 0.000 1.274 300 W CB -0.121 29.239 29.460 -0.165 0.000 1.138 300 W HN 0.028 nan 8.180 nan 0.000 0.515 301 I N 0.262 120.870 120.570 0.063 0.000 2.286 301 I HA -0.285 4.130 4.170 0.408 0.000 0.248 301 I C 1.584 177.718 176.117 0.028 0.000 1.115 301 I CA 1.583 62.858 61.300 -0.043 0.000 1.392 301 I CB -0.566 37.314 38.000 -0.199 0.000 1.065 301 I HN -0.157 nan 8.210 nan 0.000 0.418 302 D N 0.355 120.824 120.400 0.116 0.000 2.348 302 D HA -0.085 4.800 4.640 0.408 0.000 0.216 302 D C 0.651 177.050 176.300 0.165 0.000 0.970 302 D CA 0.678 54.832 54.000 0.257 0.000 0.889 302 D CB -0.309 40.680 40.800 0.315 0.000 0.912 302 D HN 0.176 nan 8.370 nan 0.000 0.524 303 D N -0.049 120.327 120.400 -0.040 0.000 2.325 303 D HA 0.041 4.926 4.640 0.408 0.000 0.251 303 D C -1.687 174.523 176.300 -0.149 0.000 1.196 303 D CA -2.022 51.899 54.000 -0.131 0.000 0.866 303 D CB 1.780 42.434 40.800 -0.243 0.000 1.101 303 D HN -0.090 nan 8.370 nan 0.000 0.476 304 P HA -0.179 nan 4.420 nan 0.000 0.217 304 P C 0.972 178.189 177.300 -0.137 0.000 1.151 304 P CA 1.463 64.503 63.100 -0.101 0.000 0.849 304 P CB 0.269 31.839 31.700 -0.217 0.000 0.787 305 K N -1.142 119.147 120.400 -0.184 0.000 2.209 305 K HA -0.088 4.477 4.320 0.408 0.000 0.204 305 K C 1.273 177.711 176.600 -0.269 0.000 1.048 305 K CA 1.047 57.220 56.287 -0.190 0.000 0.940 305 K CB -0.406 31.991 32.500 -0.172 0.000 0.729 305 K HN 0.213 nan 8.250 nan 0.000 0.451 306 N N 0.469 118.908 118.700 -0.436 0.000 2.299 306 N HA 0.023 5.008 4.740 0.408 0.000 0.187 306 N C 1.248 176.456 175.510 -0.505 0.000 1.099 306 N CA 0.265 52.893 53.050 -0.704 0.000 0.867 306 N CB 0.253 37.764 38.487 -1.625 0.000 0.974 306 N HN 0.165 nan 8.380 nan 0.000 0.477 307 R N 0.818 121.140 120.500 -0.298 0.000 2.120 307 R HA -0.048 4.536 4.340 0.408 0.000 0.234 307 R C -0.681 175.469 176.300 -0.251 0.000 1.123 307 R CA 1.014 56.979 56.100 -0.225 0.000 0.975 307 R CB -0.993 29.305 30.300 -0.004 0.000 0.866 307 R HN 0.204 nan 8.270 nan 0.000 0.446 308 P HA -0.174 nan 4.420 nan 0.000 0.216 308 P C 0.998 178.202 177.300 -0.160 0.000 1.153 308 P CA 1.175 64.184 63.100 -0.150 0.000 0.848 308 P CB 0.033 31.671 31.700 -0.103 0.000 0.787 309 E N -0.378 119.742 120.200 -0.134 0.000 2.106 309 E HA -0.126 4.468 4.350 0.408 0.000 0.192 309 E C 1.784 178.331 176.600 -0.088 0.000 0.984 309 E CA 0.887 57.252 56.400 -0.058 0.000 0.806 309 E CB -0.336 29.412 29.700 0.079 0.000 0.750 309 E HN -0.087 nan 8.360 nan 0.000 0.458 310 V N 0.572 120.391 119.914 -0.159 0.000 2.287 310 V HA -0.271 4.093 4.120 0.408 0.000 0.248 310 V C 2.427 178.268 176.094 -0.420 0.000 1.053 310 V CA 1.588 63.740 62.300 -0.246 0.000 1.027 310 V CB -0.397 31.197 31.823 -0.381 0.000 0.646 310 V HN 0.224 nan 8.190 nan 0.000 0.447 311 V N -0.561 119.043 119.914 -0.517 0.000 2.332 311 V HA -0.326 4.038 4.120 0.408 0.000 0.248 311 V C 2.469 178.397 176.094 -0.276 0.000 1.055 311 V CA 2.311 64.332 62.300 -0.465 0.000 1.038 311 V CB -0.660 30.935 31.823 -0.379 0.000 0.651 311 V HN 0.540 nan 8.190 nan 0.000 0.450 312 Q N -0.020 119.656 119.800 -0.206 0.000 2.050 312 Q HA -0.154 4.431 4.340 0.408 0.000 0.202 312 Q C 1.965 177.878 176.000 -0.145 0.000 0.980 312 Q CA 2.029 57.749 55.803 -0.139 0.000 0.840 312 Q CB -0.366 28.313 28.738 -0.098 0.000 0.898 312 Q HN 0.659 nan 8.270 nan 0.000 0.424 313 I N -0.305 120.159 120.570 -0.176 0.000 2.163 313 I HA -0.236 4.179 4.170 0.408 0.000 0.240 313 I C 2.158 178.097 176.117 -0.297 0.000 1.081 313 I CA 1.309 62.494 61.300 -0.192 0.000 1.353 313 I CB -0.545 37.326 38.000 -0.214 0.000 1.054 313 I HN 0.221 nan 8.210 nan 0.000 0.407 314 V N -2.624 117.003 119.914 -0.479 0.000 2.626 314 V HA -0.145 4.219 4.120 0.408 0.000 0.252 314 V C 2.102 177.772 176.094 -0.707 0.000 1.067 314 V CA 1.890 63.693 62.300 -0.828 0.000 1.081 314 V CB -0.663 30.520 31.823 -1.067 0.000 0.686 314 V HN 0.284 nan 8.190 nan 0.000 0.468 315 S N 0.825 116.332 115.700 -0.321 0.000 2.527 315 S HA 0.277 4.992 4.470 0.408 0.000 0.222 315 S C 1.396 175.996 174.600 -0.000 0.000 0.985 315 S CA 0.436 58.590 58.200 -0.078 0.000 0.921 315 S CB -0.462 62.711 63.200 -0.045 0.000 0.772 315 S HN 0.932 nan 8.310 nan 0.000 0.529 316 G N 1.206 109.998 108.800 -0.012 0.000 2.647 316 G HA2 0.028 4.233 3.960 0.408 0.000 0.234 316 G HA3 0.028 4.233 3.960 0.408 0.000 0.234 316 G C 0.655 175.595 174.900 0.066 0.000 1.252 316 G CA -0.403 44.721 45.100 0.039 0.000 0.846 316 G HN 0.317 nan 8.290 nan 0.000 0.589 317 R N 0.539 121.057 120.500 0.030 0.000 2.117 317 R HA -0.121 4.464 4.340 0.408 0.000 0.243 317 R C 1.891 178.184 176.300 -0.012 0.000 1.143 317 R CA 1.851 57.962 56.100 0.017 0.000 0.968 317 R CB -0.304 29.995 30.300 -0.002 0.000 0.863 317 R HN 0.742 nan 8.270 nan 0.000 0.444 318 N N -1.301 117.352 118.700 -0.079 0.000 2.521 318 N HA -0.039 4.945 4.740 0.408 0.000 0.188 318 N C -0.085 175.136 175.510 -0.482 0.000 1.146 318 N CA 0.264 53.158 53.050 -0.260 0.000 0.893 318 N CB 0.299 38.579 38.487 -0.345 0.000 0.975 318 N HN 0.244 nan 8.380 nan 0.000 0.451 319 Y N -1.433 118.915 120.300 0.081 0.000 2.340 319 Y HA 0.254 5.049 4.550 0.408 0.000 0.094 319 Y C 1.197 177.313 175.900 0.359 0.000 1.091 319 Y CA -0.811 57.396 58.100 0.177 0.000 1.743 319 Y CB -0.134 38.267 38.460 -0.098 0.000 1.093 319 Y HN -0.193 nan 8.280 nan 0.000 0.228 320 F N 0.778 120.900 119.950 0.288 0.000 2.216 320 F HA -0.170 4.602 4.527 0.409 0.000 0.300 320 F C 0.824 176.671 175.800 0.078 0.000 1.085 320 F CA 1.479 59.575 58.000 0.160 0.000 1.326 320 F CB -0.180 38.881 39.000 0.100 0.000 1.027 320 F HN 0.440 nan 8.300 nan 0.000 0.497 321 N N 0.691 119.541 118.700 0.251 0.000 2.708 321 N HA -0.180 4.805 4.740 0.408 0.000 0.255 321 N C -1.175 174.393 175.510 0.096 0.000 1.046 321 N CA 0.020 53.146 53.050 0.127 0.000 0.715 321 N CB -0.720 37.824 38.487 0.095 0.000 0.895 321 N HN 0.156 nan 8.380 nan 0.000 0.545 322 V N -2.268 117.703 119.914 0.095 0.000 3.114 322 V HA 0.779 5.143 4.120 0.408 0.000 0.308 322 V C -2.591 173.519 176.094 0.026 0.000 1.168 322 V CA -1.844 60.484 62.300 0.047 0.000 1.015 322 V CB 1.728 33.570 31.823 0.030 0.000 1.050 322 V HN -0.068 nan 8.190 nan 0.000 0.433 323 P HA 0.196 nan 4.420 nan 0.000 0.267 323 P C 1.230 178.510 177.300 -0.035 0.000 1.205 323 P CA 0.603 63.699 63.100 -0.008 0.000 0.765 323 P CB 0.811 32.513 31.700 0.003 0.000 0.828 324 T N -1.081 113.446 114.554 -0.044 0.000 2.849 324 T HA -0.219 4.376 4.350 0.408 0.000 0.270 324 T C 1.800 176.430 174.700 -0.116 0.000 1.066 324 T CA 1.959 64.016 62.100 -0.072 0.000 1.130 324 T CB -1.164 67.659 68.868 -0.073 0.000 0.864 324 T HN 0.364 nan 8.240 nan 0.000 0.481 325 T N 2.107 116.588 114.554 -0.122 0.000 2.849 325 T HA -0.045 4.550 4.350 0.408 0.000 0.270 325 T C 1.732 176.125 174.700 -0.511 0.000 1.066 325 T CA 1.345 63.324 62.100 -0.201 0.000 1.130 325 T CB -0.856 67.957 68.868 -0.092 0.000 0.864 325 T HN 0.769 nan 8.240 nan 0.000 0.481 326 I N -2.376 117.918 120.570 -0.459 0.000 3.444 326 I HA 0.258 4.673 4.170 0.408 0.000 0.287 326 I C 1.489 177.359 176.117 -0.412 0.000 1.302 326 I CA 0.912 61.791 61.300 -0.702 0.000 1.368 326 I CB -0.156 37.743 38.000 -0.168 0.000 1.048 326 I HN 0.209 nan 8.210 nan 0.000 0.487 327 L N -0.067 121.024 121.223 -0.221 0.000 2.878 327 L HA 0.253 4.837 4.340 0.408 0.000 0.253 327 L C 2.084 178.994 176.870 0.066 0.000 1.135 327 L CA 0.145 54.998 54.840 0.021 0.000 0.943 327 L CB 0.205 42.367 42.059 0.172 0.000 1.307 327 L HN 0.107 nan 8.230 nan 0.000 0.545 328 E N 0.252 120.402 120.200 -0.083 0.000 2.085 328 E HA -0.179 4.416 4.350 0.408 0.000 0.194 328 E C 2.072 178.663 176.600 -0.016 0.000 0.994 328 E CA 1.692 58.068 56.400 -0.039 0.000 0.801 328 E CB 0.088 29.738 29.700 -0.083 0.000 0.743 328 E HN 0.319 nan 8.360 nan 0.000 0.453 329 S N 0.785 116.422 115.700 -0.104 0.000 2.343 329 S HA -0.090 4.624 4.470 0.408 0.000 0.219 329 S C -0.846 173.627 174.600 -0.211 0.000 1.033 329 S CA 1.251 59.389 58.200 -0.104 0.000 1.014 329 S CB -1.091 62.078 63.200 -0.052 0.000 0.915 329 S HN 0.141 nan 8.310 nan 0.000 0.435 330 P HA -0.069 nan 4.420 nan 0.000 0.216 330 P C 0.811 177.913 177.300 -0.330 0.000 1.150 330 P CA 1.012 63.790 63.100 -0.536 0.000 0.843 330 P CB -0.125 31.374 31.700 -0.336 0.000 0.787 331 F N -0.595 119.286 119.950 -0.115 0.000 2.771 331 F HA -0.001 4.775 4.527 0.414 0.000 0.299 331 F C 1.697 177.500 175.800 0.004 0.000 1.177 331 F CA 1.152 59.129 58.000 -0.039 0.000 1.450 331 F CB -0.326 38.673 39.000 -0.002 0.000 1.114 331 F HN -0.116 nan 8.300 nan 0.000 0.587 332 K N -0.856 119.597 120.400 0.087 0.000 2.374 332 K HA 0.290 4.855 4.320 0.408 0.000 0.202 332 K C 1.215 177.867 176.600 0.088 0.000 1.040 332 K CA 0.518 56.898 56.287 0.155 0.000 1.085 332 K CB 0.805 33.365 32.500 0.101 0.000 0.873 332 K HN 0.123 nan 8.250 nan 0.000 0.539 333 G N 2.497 111.253 108.800 -0.073 0.000 2.160 333 G HA2 -0.277 3.928 3.960 0.408 0.000 0.244 333 G HA3 -0.277 3.928 3.960 0.408 0.000 0.244 333 G C -0.462 174.441 174.900 0.005 0.000 1.022 333 G CA -0.021 45.062 45.100 -0.028 0.000 0.741 333 G HN 0.325 nan 8.290 nan 0.000 0.508 334 Q N -0.687 119.007 119.800 -0.177 0.000 2.325 334 Q HA 0.675 5.260 4.340 0.408 0.000 0.262 334 Q C -1.066 174.772 176.000 -0.271 0.000 0.968 334 Q CA -0.532 55.211 55.803 -0.100 0.000 0.877 334 Q CB 1.459 30.173 28.738 -0.040 0.000 1.253 334 Q HN 0.433 nan 8.270 nan 0.000 0.448 335 Y N 0.077 120.408 120.300 0.051 0.000 2.433 335 Y HA 0.265 5.058 4.550 0.405 0.000 0.337 335 Y C -0.146 175.782 175.900 0.046 0.000 1.026 335 Y CA -0.863 57.270 58.100 0.056 0.000 1.037 335 Y CB 2.391 40.862 38.460 0.018 0.000 1.245 335 Y HN 0.394 nan 8.280 nan 0.000 0.443 336 T N 4.922 119.596 114.554 0.199 0.000 2.728 336 T HA 0.165 4.760 4.350 0.408 0.000 0.296 336 T C 0.972 175.747 174.700 0.125 0.000 0.940 336 T CA -0.497 61.674 62.100 0.118 0.000 1.013 336 T CB 0.510 69.413 68.868 0.059 0.000 0.912 336 T HN 0.560 nan 8.240 nan 0.000 0.484 337 M N 1.991 121.653 119.600 0.103 0.000 2.357 337 M HA 0.216 4.941 4.480 0.408 0.000 0.266 337 M C 1.541 177.919 176.300 0.129 0.000 1.095 337 M CA 0.679 56.039 55.300 0.099 0.000 1.156 337 M CB -1.474 31.165 32.600 0.064 0.000 1.365 337 M HN 0.900 nan 8.290 nan 0.000 0.447 338 G N 1.057 109.905 108.800 0.081 0.000 2.741 338 G HA2 -0.222 3.983 3.960 0.408 0.000 0.222 338 G HA3 -0.222 3.983 3.960 0.408 0.000 0.222 338 G C -0.046 174.821 174.900 -0.056 0.000 1.364 338 G CA -0.014 45.117 45.100 0.051 0.000 0.866 338 G HN 0.468 nan 8.290 nan 0.000 0.555 339 D N -1.196 119.087 120.400 -0.195 0.000 2.751 339 D HA 0.185 5.069 4.640 0.408 0.000 0.233 339 D C 1.860 178.049 176.300 -0.185 0.000 1.149 339 D CA 3.303 57.076 54.000 -0.378 0.000 0.682 339 D CB -1.235 39.033 40.800 -0.887 0.000 1.068 339 D HN 2.610 nan 8.370 nan 0.000 0.429 340 G N -1.076 107.666 108.800 -0.097 0.000 2.175 340 G HA2 -0.354 3.851 3.960 0.408 0.000 0.265 340 G HA3 -0.354 3.851 3.960 0.408 0.000 0.265 340 G C 0.148 175.029 174.900 -0.032 0.000 0.979 340 G CA 0.780 45.847 45.100 -0.054 0.000 0.663 340 G HN 0.543 nan 8.290 nan 0.000 0.533 341 Q N 0.652 120.435 119.800 -0.028 0.000 2.230 341 Q HA 0.486 5.071 4.340 0.408 0.000 0.248 341 Q C -1.840 174.167 176.000 0.012 0.000 0.915 341 Q CA -1.839 53.962 55.803 -0.002 0.000 0.900 341 Q CB 0.992 29.735 28.738 0.010 0.000 1.229 341 Q HN 0.391 nan 8.270 nan 0.000 0.439 342 P HA 0.140 nan 4.420 nan 0.000 0.269 342 P C -0.884 176.438 177.300 0.036 0.000 1.209 342 P CA -0.138 62.977 63.100 0.025 0.000 0.776 342 P CB 0.603 32.316 31.700 0.023 0.000 0.876 343 A N 3.299 126.146 122.820 0.045 0.000 2.366 343 A HA 0.401 4.965 4.320 0.408 0.000 0.249 343 A C 0.414 178.041 177.584 0.072 0.000 1.084 343 A CA -0.526 51.551 52.037 0.067 0.000 0.794 343 A CB -0.143 18.898 19.000 0.068 0.000 1.034 343 A HN 0.548 nan 8.150 nan 0.000 0.491 344 I N 0.950 121.584 120.570 0.106 0.000 2.359 344 I HA 0.276 4.690 4.170 0.408 0.000 0.294 344 I C -0.506 175.684 176.117 0.123 0.000 0.987 344 I CA -0.085 61.281 61.300 0.110 0.000 1.225 344 I CB 1.539 39.617 38.000 0.130 0.000 1.366 344 I HN 0.586 nan 8.210 nan 0.000 0.466 345 D N 5.796 126.252 120.400 0.094 0.000 2.429 345 D HA 0.211 5.096 4.640 0.408 0.000 0.255 345 D C -1.580 174.775 176.300 0.092 0.000 1.257 345 D CA -0.138 53.915 54.000 0.087 0.000 0.890 345 D CB 0.705 41.546 40.800 0.068 0.000 1.267 345 D HN 0.411 nan 8.370 nan 0.000 0.521 346 D N 2.477 122.943 120.400 0.110 0.000 2.764 346 D HA 0.029 4.913 4.640 0.408 0.000 0.227 346 D C 0.483 176.874 176.300 0.152 0.000 1.347 346 D CA -0.588 53.486 54.000 0.123 0.000 0.953 346 D CB 0.674 41.525 40.800 0.085 0.000 1.476 346 D HN 0.093 nan 8.370 nan 0.000 0.585 347 F N 3.070 123.049 119.950 0.047 0.000 2.154 347 F HA -0.202 4.576 4.527 0.418 0.000 0.301 347 F C 1.952 177.789 175.800 0.062 0.000 1.087 347 F CA 1.657 59.687 58.000 0.049 0.000 1.274 347 F CB 0.371 39.397 39.000 0.042 0.000 1.009 347 F HN 0.400 nan 8.300 nan 0.000 0.485 348 Q N 0.341 120.254 119.800 0.188 0.000 2.437 348 Q HA -0.124 4.461 4.340 0.408 0.000 0.210 348 Q C 1.615 177.631 176.000 0.028 0.000 0.972 348 Q CA 1.133 57.027 55.803 0.153 0.000 0.903 348 Q CB -0.303 28.577 28.738 0.236 0.000 0.967 348 Q HN 0.516 nan 8.270 nan 0.000 0.486 349 K N -0.185 120.197 120.400 -0.030 0.000 2.374 349 K HA 0.171 4.735 4.320 0.408 0.000 0.196 349 K C 0.894 177.453 176.600 -0.067 0.000 1.023 349 K CA 0.118 56.353 56.287 -0.087 0.000 1.103 349 K CB 0.832 33.300 32.500 -0.054 0.000 0.848 349 K HN 0.047 nan 8.250 nan 0.000 0.528 350 G N 2.553 111.287 108.800 -0.109 0.000 2.532 350 G HA2 0.234 4.439 3.960 0.408 0.000 0.291 350 G HA3 0.234 4.439 3.960 0.408 0.000 0.291 350 G C -2.687 172.048 174.900 -0.275 0.000 1.349 350 G CA -1.238 43.790 45.100 -0.121 0.000 1.038 350 G HN -0.146 nan 8.290 nan 0.000 0.518 351 P HA 0.241 nan 4.420 nan 0.000 0.271 351 P C -0.870 176.150 177.300 -0.467 0.000 1.216 351 P CA 0.221 63.049 63.100 -0.453 0.000 0.776 351 P CB 1.179 32.571 31.700 -0.514 0.000 0.881 352 L N 3.270 124.189 121.223 -0.506 0.000 2.401 352 L HA 0.366 4.951 4.340 0.408 0.000 0.266 352 L C 0.460 177.102 176.870 -0.379 0.000 0.991 352 L CA -0.647 54.023 54.840 -0.282 0.000 0.818 352 L CB 1.971 43.937 42.059 -0.155 0.000 1.321 352 L HN 0.340 nan 8.230 nan 0.000 0.413 353 Y N -0.284 120.056 120.300 0.067 0.000 2.430 353 Y HA 0.084 4.887 4.550 0.422 0.000 0.254 353 Y C 1.311 177.358 175.900 0.245 0.000 1.088 353 Y CA -0.116 58.057 58.100 0.123 0.000 1.267 353 Y CB 0.692 39.236 38.460 0.141 0.000 1.204 353 Y HN 0.622 nan 8.280 nan 0.000 0.515 354 W N 0.499 121.874 121.300 0.125 0.000 3.875 354 W HA 0.287 5.187 4.660 0.402 0.000 0.221 354 W C -0.468 176.071 176.519 0.033 0.000 0.947 354 W CA 0.220 57.608 57.345 0.071 0.000 2.039 354 W CB 0.734 30.216 29.460 0.037 0.000 0.954 354 W HN -0.388 nan 8.180 nan 0.000 0.792 355 K N 1.680 122.066 120.400 -0.022 0.000 2.422 355 K HA 0.215 4.780 4.320 0.408 0.000 0.251 355 K C -1.122 175.387 176.600 -0.152 0.000 0.933 355 K CA -0.483 55.688 56.287 -0.192 0.000 0.798 355 K CB 2.440 34.847 32.500 -0.156 0.000 1.238 355 K HN -0.048 nan 8.250 nan 0.000 0.428 356 D N -0.753 119.474 120.400 -0.288 0.000 2.689 356 D HA 0.244 5.129 4.640 0.408 0.000 0.255 356 D C 0.997 176.878 176.300 -0.699 0.000 1.113 356 D CA -0.775 52.910 54.000 -0.525 0.000 1.115 356 D CB 0.187 40.610 40.800 -0.630 0.000 1.334 356 D HN 0.419 nan 8.370 nan 0.000 0.621 357 G N -1.023 106.924 108.800 -1.421 0.000 2.598 357 G HA2 -0.008 4.196 3.960 0.408 0.000 0.215 357 G HA3 -0.008 4.196 3.960 0.408 0.000 0.215 357 G C 1.076 175.712 174.900 -0.441 0.000 1.131 357 G CA 0.497 45.116 45.100 -0.802 0.000 0.785 357 G HN 0.459 nan 8.290 nan 0.000 0.539 358 I N -1.122 119.169 120.570 -0.465 0.000 3.136 358 I HA 0.355 4.770 4.170 0.408 0.000 0.262 358 I C 1.549 177.568 176.117 -0.163 0.000 1.132 358 I CA 0.714 61.894 61.300 -0.201 0.000 1.450 358 I CB 0.588 38.517 38.000 -0.117 0.000 1.315 358 I HN 0.195 nan 8.210 nan 0.000 0.460 359 G N -0.057 108.638 108.800 -0.175 0.000 2.793 359 G HA2 0.161 4.365 3.960 0.408 0.000 0.248 359 G HA3 0.161 4.365 3.960 0.408 0.000 0.248 359 G C -1.499 173.319 174.900 -0.136 0.000 1.198 359 G CA -0.410 44.635 45.100 -0.091 0.000 0.865 359 G HN 0.022 nan 8.290 nan 0.000 0.534 360 N N 0.167 118.807 118.700 -0.101 0.000 2.472 360 N HA 0.228 5.212 4.740 0.408 0.000 0.277 360 N C 1.302 176.697 175.510 -0.191 0.000 1.081 360 N CA -0.280 52.593 53.050 -0.296 0.000 0.973 360 N CB 1.991 40.220 38.487 -0.430 0.000 1.105 360 N HN 0.070 nan 8.380 nan 0.000 0.470 361 V N 2.923 122.690 119.914 -0.247 0.000 2.323 361 V HA -0.151 4.214 4.120 0.408 0.000 0.244 361 V C 2.386 178.396 176.094 -0.141 0.000 1.041 361 V CA 1.562 63.773 62.300 -0.148 0.000 1.025 361 V CB -0.678 31.078 31.823 -0.112 0.000 0.656 361 V HN 0.752 nan 8.190 nan 0.000 0.451 362 S N -1.373 114.269 115.700 -0.097 0.000 2.368 362 S HA -0.173 4.542 4.470 0.408 0.000 0.225 362 S C 0.926 175.327 174.600 -0.332 0.000 1.030 362 S CA 0.553 58.796 58.200 0.071 0.000 0.999 362 S CB -0.411 63.153 63.200 0.607 0.000 0.844 362 S HN 0.556 nan 8.310 nan 0.000 0.459 363 Y N 4.769 124.435 120.300 -1.056 0.000 2.721 363 Y HA 0.226 5.024 4.550 0.413 0.000 0.329 363 Y C -2.452 172.915 175.900 -0.888 0.000 1.211 363 Y CA -2.356 54.673 58.100 -1.785 0.000 1.512 363 Y CB 0.534 37.930 38.460 -1.774 0.000 1.249 363 Y HN 0.175 nan 8.280 nan 0.000 0.549 364 P HA 0.092 nan 4.420 nan 0.000 0.262 364 P C -1.541 175.346 177.300 -0.688 0.000 1.620 364 P CA -0.049 62.746 63.100 -0.509 0.000 1.089 364 P CB -0.386 31.254 31.700 -0.099 0.000 1.601 365 Y N 2.007 122.081 120.300 -0.376 0.000 2.544 365 Y HA 0.022 4.811 4.550 0.398 0.000 0.330 365 Y C 2.100 177.952 175.900 -0.080 0.000 1.136 365 Y CA 0.338 58.288 58.100 -0.252 0.000 1.417 365 Y CB 0.520 38.753 38.460 -0.379 0.000 1.229 365 Y HN 0.274 nan 8.280 nan 0.000 0.532 366 K N 1.057 121.528 120.400 0.118 0.000 2.280 366 K HA -0.161 4.404 4.320 0.408 0.000 0.202 366 K C 1.996 178.722 176.600 0.210 0.000 1.047 366 K CA 1.397 57.776 56.287 0.153 0.000 0.942 366 K CB -0.014 32.562 32.500 0.127 0.000 0.739 366 K HN 0.765 nan 8.250 nan 0.000 0.457 367 S N -0.259 115.556 115.700 0.191 0.000 2.447 367 S HA -0.157 4.558 4.470 0.408 0.000 0.233 367 S C 1.583 176.430 174.600 0.413 0.000 1.006 367 S CA 0.931 59.283 58.200 0.252 0.000 0.957 367 S CB -0.476 62.815 63.200 0.151 0.000 0.773 367 S HN 0.465 nan 8.310 nan 0.000 0.507 368 H N 1.122 120.395 119.070 0.339 0.000 2.403 368 H HA 0.059 4.869 4.556 0.422 0.000 0.298 368 H C 1.662 177.215 175.328 0.374 0.000 1.059 368 H CA 1.001 57.247 56.048 0.330 0.000 1.363 368 H CB -0.072 29.911 29.762 0.368 0.000 1.410 368 H HN 0.401 nan 8.280 nan 0.000 0.528 369 D N 0.745 121.426 120.400 0.468 0.000 2.123 369 D HA -0.150 4.734 4.640 0.408 0.000 0.196 369 D C 1.991 178.442 176.300 0.252 0.000 0.992 369 D CA 0.576 54.786 54.000 0.350 0.000 0.833 369 D CB -0.132 40.831 40.800 0.271 0.000 0.954 369 D HN 0.126 nan 8.370 nan 0.000 0.455 370 L N -0.584 120.798 121.223 0.265 0.000 2.046 370 L HA -0.089 4.495 4.340 0.408 0.000 0.208 370 L C 1.883 178.832 176.870 0.131 0.000 1.077 370 L CA 1.564 56.544 54.840 0.233 0.000 0.747 370 L CB -0.637 41.622 42.059 0.334 0.000 0.896 370 L HN 0.263 nan 8.230 nan 0.000 0.432 371 W N -0.468 120.751 121.300 -0.135 0.000 2.358 371 W HA -0.246 4.643 4.660 0.382 0.000 0.303 371 W C 2.226 178.455 176.519 -0.483 0.000 1.208 371 W CA 1.868 58.790 57.345 -0.705 0.000 1.274 371 W CB -0.504 28.398 29.460 -0.930 0.000 1.138 371 W HN 0.176 nan 8.180 nan 0.000 0.515 372 F N 0.195 120.063 119.950 -0.137 0.000 2.126 372 F HA -0.243 4.516 4.527 0.385 0.000 0.299 372 F C 2.273 177.788 175.800 -0.475 0.000 1.096 372 F CA 1.462 59.207 58.000 -0.425 0.000 1.255 372 F CB -0.807 38.127 39.000 -0.109 0.000 0.997 372 F HN -0.181 nan 8.300 nan 0.000 0.479 373 L N -1.039 120.123 121.223 -0.103 0.000 2.179 373 L HA -0.135 4.449 4.340 0.408 0.000 0.208 373 L C 2.289 179.076 176.870 -0.137 0.000 1.096 373 L CA 1.137 55.939 54.840 -0.063 0.000 0.779 373 L CB -0.983 41.066 42.059 -0.017 0.000 0.922 373 L HN 0.126 nan 8.230 nan 0.000 0.443 374 T N -0.930 113.470 114.554 -0.257 0.000 2.777 374 T HA -0.195 4.400 4.350 0.408 0.000 0.266 374 T C 1.764 176.218 174.700 -0.411 0.000 1.040 374 T CA 1.304 63.256 62.100 -0.246 0.000 1.141 374 T CB -0.033 68.735 68.868 -0.166 0.000 0.868 374 T HN 0.170 nan 8.240 nan 0.000 0.444 375 E N 0.978 120.686 120.200 -0.819 0.000 2.204 375 E HA -0.024 4.571 4.350 0.408 0.000 0.194 375 E C 2.316 178.703 176.600 -0.355 0.000 0.989 375 E CA 0.671 56.564 56.400 -0.845 0.000 0.824 375 E CB -0.232 28.449 29.700 -1.698 0.000 0.756 375 E HN 0.296 nan 8.360 nan 0.000 0.477 376 S N -0.205 115.417 115.700 -0.131 0.000 2.368 376 S HA -0.075 4.640 4.470 0.408 0.000 0.224 376 S C 1.891 176.460 174.600 -0.051 0.000 1.029 376 S CA 1.006 59.353 58.200 0.244 0.000 0.988 376 S CB -0.205 63.250 63.200 0.426 0.000 0.838 376 S HN 0.295 nan 8.310 nan 0.000 0.462 377 I N 1.358 121.869 120.570 -0.097 0.000 2.286 377 I HA -0.185 4.230 4.170 0.408 0.000 0.248 377 I C 2.704 178.666 176.117 -0.259 0.000 1.115 377 I CA 1.010 62.236 61.300 -0.123 0.000 1.392 377 I CB -0.312 37.637 38.000 -0.085 0.000 1.065 377 I HN 0.235 nan 8.210 nan 0.000 0.418 378 R N 0.817 121.076 120.500 -0.401 0.000 2.103 378 R HA -0.217 4.367 4.340 0.408 0.000 0.242 378 R C 1.607 177.458 176.300 -0.748 0.000 1.142 378 R CA 2.072 57.786 56.100 -0.643 0.000 0.960 378 R CB -0.326 29.429 30.300 -0.908 0.000 0.858 378 R HN 0.409 nan 8.270 nan 0.000 0.439 379 W N -0.188 120.812 121.300 -0.499 0.000 3.353 379 W HA 0.292 5.191 4.660 0.399 0.000 0.304 379 W C 0.992 177.154 176.519 -0.595 0.000 1.273 379 W CA 0.050 56.980 57.345 -0.691 0.000 1.773 379 W CB 0.496 29.186 29.460 -1.284 0.000 1.095 379 W HN 0.419 nan 8.180 nan 0.000 0.676 380 G N 0.376 109.037 108.800 -0.230 0.000 2.198 380 G HA2 -0.328 3.877 3.960 0.408 0.000 0.260 380 G HA3 -0.328 3.877 3.960 0.408 0.000 0.260 380 G C -0.179 174.744 174.900 0.038 0.000 1.025 380 G CA -0.531 44.526 45.100 -0.073 0.000 0.769 380 G HN 0.060 nan 8.290 nan 0.000 0.507 381 F N 0.454 120.353 119.950 -0.086 0.000 2.429 381 F HA 0.476 5.243 4.527 0.400 0.000 0.348 381 F C 1.670 177.234 175.800 -0.393 0.000 1.109 381 F CA -0.243 57.523 58.000 -0.390 0.000 1.232 381 F CB -0.000 38.640 39.000 -0.599 0.000 1.157 381 F HN 0.490 nan 8.300 nan 0.000 0.564 382 H N 0.729 119.927 119.070 0.214 0.000 2.604 382 H HA -0.196 4.602 4.556 0.403 0.000 0.321 382 H C 1.147 176.531 175.328 0.094 0.000 1.132 382 H CA 0.603 56.721 56.048 0.115 0.000 1.129 382 H CB -1.248 28.577 29.762 0.105 0.000 1.526 382 H HN 0.636 nan 8.280 nan 0.000 0.415 383 K N 0.380 120.855 120.400 0.125 0.000 2.113 383 K HA -0.176 4.389 4.320 0.408 0.000 0.208 383 K C 1.671 178.316 176.600 0.076 0.000 1.047 383 K CA 1.668 58.004 56.287 0.082 0.000 0.928 383 K CB -0.043 32.489 32.500 0.053 0.000 0.716 383 K HN 0.522 nan 8.250 nan 0.000 0.446 384 N N 0.304 119.053 118.700 0.082 0.000 2.305 384 N HA -0.030 4.954 4.740 0.408 0.000 0.179 384 N C 1.774 177.324 175.510 0.067 0.000 1.019 384 N CA 1.043 54.130 53.050 0.063 0.000 0.869 384 N CB -0.071 38.448 38.487 0.052 0.000 1.000 384 N HN 0.136 nan 8.380 nan 0.000 0.431 385 A N 0.988 123.862 122.820 0.090 0.000 1.929 385 A HA 0.088 4.653 4.320 0.408 0.000 0.216 385 A C 1.177 178.807 177.584 0.077 0.000 1.176 385 A CA 0.809 52.891 52.037 0.074 0.000 0.628 385 A CB -0.103 18.935 19.000 0.064 0.000 0.816 385 A HN 0.216 nan 8.150 nan 0.000 0.444 386 I N 0.352 120.990 120.570 0.112 0.000 2.750 386 I HA 0.195 4.609 4.170 0.408 0.000 0.279 386 I C -1.971 174.196 176.117 0.083 0.000 1.206 386 I CA -1.262 60.097 61.300 0.100 0.000 1.101 386 I CB 1.857 39.940 38.000 0.138 0.000 1.431 386 I HN 0.109 nan 8.210 nan 0.000 0.551 387 P HA 0.034 nan 4.420 nan 0.000 0.236 387 P C -0.521 176.794 177.300 0.025 0.000 1.177 387 P CA 0.937 64.060 63.100 0.038 0.000 0.773 387 P CB 0.137 31.856 31.700 0.033 0.000 0.878 388 D N -2.484 117.933 120.400 0.029 0.000 2.639 388 D HA 0.146 5.031 4.640 0.408 0.000 0.271 388 D C 0.758 177.075 176.300 0.028 0.000 1.254 388 D CA -0.860 53.152 54.000 0.021 0.000 0.810 388 D CB 0.225 41.036 40.800 0.017 0.000 1.351 388 D HN -0.276 nan 8.370 nan 0.000 0.427 389 L N -0.329 120.910 121.223 0.026 0.000 2.201 389 L HA -0.006 4.579 4.340 0.408 0.000 0.212 389 L C 1.600 178.495 176.870 0.043 0.000 1.105 389 L CA 1.381 56.243 54.840 0.037 0.000 0.775 389 L CB -0.360 41.722 42.059 0.039 0.000 0.913 389 L HN 0.575 nan 8.230 nan 0.000 0.440 390 D N -0.557 119.865 120.400 0.036 0.000 2.117 390 D HA -0.174 4.711 4.640 0.408 0.000 0.198 390 D C 2.011 178.337 176.300 0.043 0.000 0.982 390 D CA 1.537 55.559 54.000 0.037 0.000 0.828 390 D CB 0.225 41.042 40.800 0.029 0.000 0.967 390 D HN 0.083 nan 8.370 nan 0.000 0.464 391 T N -0.388 114.191 114.554 0.042 0.000 2.746 391 T HA -0.096 4.499 4.350 0.408 0.000 0.267 391 T C 1.944 176.678 174.700 0.057 0.000 1.039 391 T CA 1.305 63.433 62.100 0.046 0.000 1.142 391 T CB -0.499 68.396 68.868 0.044 0.000 0.866 391 T HN 0.271 nan 8.240 nan 0.000 0.444 392 A N 1.302 124.157 122.820 0.058 0.000 1.883 392 A HA -0.190 4.374 4.320 0.408 0.000 0.217 392 A C 2.286 179.918 177.584 0.081 0.000 1.186 392 A CA 1.975 54.052 52.037 0.067 0.000 0.624 392 A CB -0.771 18.264 19.000 0.057 0.000 0.822 392 A HN 0.413 nan 8.150 nan 0.000 0.444 393 Q N 0.119 119.965 119.800 0.076 0.000 2.124 393 Q HA -0.134 4.451 4.340 0.408 0.000 0.202 393 Q C 1.907 177.957 176.000 0.083 0.000 0.977 393 Q CA 2.156 58.010 55.803 0.084 0.000 0.850 393 Q CB -0.301 28.480 28.738 0.071 0.000 0.901 393 Q HN 0.703 nan 8.270 nan 0.000 0.429 394 K N -0.328 120.115 120.400 0.071 0.000 2.057 394 K HA -0.100 4.464 4.320 0.408 0.000 0.207 394 K C 2.075 178.722 176.600 0.078 0.000 1.049 394 K CA 1.481 57.808 56.287 0.066 0.000 0.931 394 K CB -0.204 32.328 32.500 0.054 0.000 0.714 394 K HN 0.278 nan 8.250 nan 0.000 0.440 395 I N 1.022 121.646 120.570 0.089 0.000 2.226 395 I HA -0.273 4.142 4.170 0.408 0.000 0.245 395 I C 2.241 178.449 176.117 0.152 0.000 1.100 395 I CA 1.231 62.597 61.300 0.109 0.000 1.374 395 I CB -0.277 37.797 38.000 0.122 0.000 1.057 395 I HN 0.106 nan 8.210 nan 0.000 0.413 396 I N 0.709 121.385 120.570 0.178 0.000 2.226 396 I HA -0.306 4.109 4.170 0.408 0.000 0.245 396 I C 1.902 178.101 176.117 0.136 0.000 1.100 396 I CA 1.362 62.785 61.300 0.206 0.000 1.374 396 I CB -0.484 37.626 38.000 0.184 0.000 1.057 396 I HN 0.248 nan 8.210 nan 0.000 0.413 397 D N 0.897 121.361 120.400 0.107 0.000 2.264 397 D HA -0.125 4.760 4.640 0.408 0.000 0.208 397 D C 2.041 178.391 176.300 0.084 0.000 0.966 397 D CA 1.042 55.093 54.000 0.086 0.000 0.864 397 D CB -0.028 40.816 40.800 0.073 0.000 0.933 397 D HN 0.410 nan 8.370 nan 0.000 0.499 398 K N -0.091 120.364 120.400 0.093 0.000 2.262 398 K HA 0.062 4.626 4.320 0.408 0.000 0.200 398 K C 1.936 178.628 176.600 0.154 0.000 1.049 398 K CA 0.208 56.562 56.287 0.112 0.000 0.979 398 K CB 0.805 33.356 32.500 0.085 0.000 0.773 398 K HN -0.024 nan 8.250 nan 0.000 0.474 399 V N 1.206 121.173 119.914 0.087 0.000 2.492 399 V HA -0.052 4.313 4.120 0.408 0.000 0.241 399 V C 0.877 177.003 176.094 0.053 0.000 1.041 399 V CA 0.345 62.660 62.300 0.025 0.000 1.057 399 V CB -0.213 31.439 31.823 -0.286 0.000 0.711 399 V HN 0.332 nan 8.190 nan 0.000 0.468 400 N N 2.059 120.785 118.700 0.043 0.000 2.442 400 N HA 0.030 5.014 4.740 0.408 0.000 0.265 400 N C -0.149 175.374 175.510 0.021 0.000 1.138 400 N CA 0.013 53.091 53.050 0.045 0.000 0.956 400 N CB 0.596 39.128 38.487 0.075 0.000 1.067 400 N HN 0.113 nan 8.380 nan 0.000 0.474 401 R N 2.953 123.457 120.500 0.007 0.000 3.335 401 R HA 0.055 4.640 4.340 0.408 0.000 0.337 401 R C 0.667 176.987 176.300 0.033 0.000 1.283 401 R CA -0.314 55.759 56.100 -0.044 0.000 1.246 401 R CB -0.066 30.128 30.300 -0.176 0.000 1.464 401 R HN 0.692 nan 8.270 nan 0.000 0.607 402 E N 0.505 120.714 120.200 0.015 0.000 2.267 402 E HA -0.225 4.370 4.350 0.408 0.000 0.197 402 E C 1.010 177.737 176.600 0.213 0.000 0.998 402 E CA 1.811 58.221 56.400 0.017 0.000 0.830 402 E CB -0.121 29.478 29.700 -0.168 0.000 0.751 402 E HN 0.363 nan 8.360 nan 0.000 0.491 403 D N 1.488 121.972 120.400 0.139 0.000 2.178 403 D HA -0.197 4.688 4.640 0.408 0.000 0.201 403 D C 1.940 178.329 176.300 0.149 0.000 0.980 403 D CA 0.943 55.028 54.000 0.142 0.000 0.842 403 D CB -0.325 40.517 40.800 0.070 0.000 0.948 403 D HN 0.358 nan 8.370 nan 0.000 0.472 404 L N -1.144 120.155 121.223 0.126 0.000 2.156 404 L HA 0.007 4.592 4.340 0.408 0.000 0.208 404 L C 2.542 179.526 176.870 0.190 0.000 1.095 404 L CA 0.563 55.471 54.840 0.114 0.000 0.770 404 L CB -0.441 41.660 42.059 0.069 0.000 0.914 404 L HN 0.119 nan 8.230 nan 0.000 0.439 405 W N 1.407 122.760 121.300 0.089 0.000 2.379 405 W HA -0.169 4.736 4.660 0.409 0.000 0.307 405 W C 2.751 179.366 176.519 0.159 0.000 1.200 405 W CA 1.296 58.724 57.345 0.138 0.000 1.297 405 W CB 0.021 29.572 29.460 0.151 0.000 1.140 405 W HN -0.094 nan 8.180 nan 0.000 0.507 406 R N 0.016 120.868 120.500 0.588 0.000 2.083 406 R HA -0.233 4.352 4.340 0.408 0.000 0.237 406 R C 2.146 178.530 176.300 0.140 0.000 1.137 406 R CA 2.040 58.379 56.100 0.398 0.000 0.951 406 R CB -0.770 29.713 30.300 0.305 0.000 0.851 406 R HN 0.319 nan 8.270 nan 0.000 0.434 407 E N 0.474 120.736 120.200 0.103 0.000 2.051 407 E HA -0.198 4.397 4.350 0.408 0.000 0.192 407 E C 1.951 178.531 176.600 -0.033 0.000 0.991 407 E CA 1.331 57.750 56.400 0.032 0.000 0.799 407 E CB -0.057 29.663 29.700 0.035 0.000 0.748 407 E HN 0.378 nan 8.360 nan 0.000 0.449 408 A N 1.022 123.802 122.820 -0.067 0.000 1.902 408 A HA -0.091 4.473 4.320 0.408 0.000 0.217 408 A C 2.407 179.859 177.584 -0.219 0.000 1.181 408 A CA 1.828 53.775 52.037 -0.150 0.000 0.623 408 A CB -0.871 18.027 19.000 -0.170 0.000 0.818 408 A HN 0.426 nan 8.150 nan 0.000 0.443 409 A N -1.029 121.624 122.820 -0.279 0.000 1.902 409 A HA -0.086 4.479 4.320 0.408 0.000 0.217 409 A C 2.310 179.810 177.584 -0.139 0.000 1.181 409 A CA 2.315 54.222 52.037 -0.216 0.000 0.623 409 A CB -1.277 17.495 19.000 -0.381 0.000 0.818 409 A HN 0.428 nan 8.150 nan 0.000 0.443 410 T N 0.183 114.686 114.554 -0.084 0.000 2.708 410 T HA -0.154 4.441 4.350 0.408 0.000 0.266 410 T C 1.742 176.371 174.700 -0.119 0.000 1.037 410 T CA 1.735 63.797 62.100 -0.062 0.000 1.146 410 T CB -0.324 68.534 68.868 -0.016 0.000 0.865 410 T HN 0.676 nan 8.240 nan 0.000 0.435 411 E N 1.100 121.225 120.200 -0.124 0.000 2.153 411 E HA -0.043 4.552 4.350 0.408 0.000 0.194 411 E C 2.282 178.767 176.600 -0.191 0.000 0.988 411 E CA 0.952 57.279 56.400 -0.122 0.000 0.811 411 E CB -0.152 29.493 29.700 -0.091 0.000 0.746 411 E HN 0.469 nan 8.360 nan 0.000 0.466 412 A N 0.257 122.874 122.820 -0.338 0.000 2.169 412 A HA 0.238 4.803 4.320 0.408 0.000 0.212 412 A C 1.696 178.783 177.584 -0.829 0.000 1.153 412 A CA 0.824 52.526 52.037 -0.559 0.000 0.756 412 A CB -0.109 18.435 19.000 -0.759 0.000 0.813 412 A HN 0.327 nan 8.150 nan 0.000 0.471 413 G N -2.007 106.445 108.800 -0.581 0.000 2.130 413 G HA2 -0.194 4.010 3.960 0.408 0.000 0.216 413 G HA3 -0.194 4.010 3.960 0.408 0.000 0.216 413 G C -0.013 174.731 174.900 -0.260 0.000 0.999 413 G CA 0.159 45.029 45.100 -0.383 0.000 0.686 413 G HN 0.421 nan 8.290 nan 0.000 0.515 414 F N 0.737 120.704 119.950 0.028 0.000 2.837 414 F HA 0.378 5.151 4.527 0.410 0.000 0.298 414 F C 1.939 177.799 175.800 0.100 0.000 1.161 414 F CA -0.151 57.904 58.000 0.093 0.000 1.353 414 F CB -0.009 39.075 39.000 0.140 0.000 0.951 414 F HN 0.141 nan 8.300 nan 0.000 0.508 415 T N 0.238 114.895 114.554 0.171 0.000 2.737 415 T HA -0.225 4.370 4.350 0.408 0.000 0.269 415 T C 2.263 177.044 174.700 0.136 0.000 1.040 415 T CA 1.773 63.948 62.100 0.126 0.000 1.142 415 T CB -0.022 68.885 68.868 0.066 0.000 0.861 415 T HN 0.346 nan 8.240 nan 0.000 0.456 416 A N 0.710 123.621 122.820 0.151 0.000 2.121 416 A HA -0.016 4.549 4.320 0.408 0.000 0.218 416 A C 1.866 179.525 177.584 0.125 0.000 1.154 416 A CA 1.536 53.646 52.037 0.122 0.000 0.679 416 A CB -0.247 18.826 19.000 0.122 0.000 0.795 416 A HN 0.614 nan 8.150 nan 0.000 0.458 417 D N -0.603 119.912 120.400 0.191 0.000 2.369 417 D HA 0.183 5.067 4.640 0.408 0.000 0.211 417 D C 0.121 176.486 176.300 0.108 0.000 1.077 417 D CA 0.031 54.117 54.000 0.143 0.000 0.842 417 D CB 0.254 41.209 40.800 0.258 0.000 0.947 417 D HN 0.425 nan 8.370 nan 0.000 0.509 418 I N 2.892 123.548 120.570 0.143 0.000 2.452 418 I HA 0.119 4.534 4.170 0.408 0.000 0.287 418 I C -2.046 173.978 176.117 -0.155 0.000 1.079 418 I CA -1.597 59.754 61.300 0.085 0.000 1.387 418 I CB 0.422 38.511 38.000 0.148 0.000 1.404 418 I HN -0.401 nan 8.210 nan 0.000 0.522 419 P HA 0.018 nan 4.420 nan 0.000 0.269 419 P C 0.653 177.771 177.300 -0.303 0.000 1.209 419 P CA -0.108 62.757 63.100 -0.391 0.000 0.776 419 P CB 0.686 31.993 31.700 -0.654 0.000 0.876 420 S N -0.230 115.389 115.700 -0.136 0.000 2.453 420 S HA 0.007 4.722 4.470 0.408 0.000 0.231 420 S C 0.957 175.525 174.600 -0.053 0.000 1.005 420 S CA 0.493 58.647 58.200 -0.077 0.000 0.949 420 S CB -0.175 63.006 63.200 -0.032 0.000 0.774 420 S HN 0.477 nan 8.310 nan 0.000 0.510 421 S N 0.511 116.193 115.700 -0.030 0.000 2.671 421 S HA 0.512 5.227 4.470 0.408 0.000 0.299 421 S C 0.784 175.467 174.600 0.139 0.000 1.116 421 S CA -0.036 58.194 58.200 0.050 0.000 0.912 421 S CB 1.581 64.824 63.200 0.073 0.000 1.130 421 S HN 0.396 nan 8.310 nan 0.000 0.501 422 T N -0.605 114.066 114.554 0.195 0.000 3.129 422 T HA 0.258 4.853 4.350 0.408 0.000 0.251 422 T C 0.593 175.499 174.700 0.343 0.000 1.117 422 T CA 0.124 62.403 62.100 0.299 0.000 1.034 422 T CB -0.109 68.875 68.868 0.192 0.000 0.968 422 T HN 0.367 nan 8.240 nan 0.000 0.526 423 S N 0.218 116.085 115.700 0.278 0.000 2.513 423 S HA 0.519 5.233 4.470 0.408 0.000 0.299 423 S C 0.349 174.957 174.600 0.015 0.000 1.087 423 S CA -1.012 57.277 58.200 0.149 0.000 1.012 423 S CB 1.775 65.011 63.200 0.061 0.000 1.044 423 S HN 0.344 nan 8.310 nan 0.000 0.485 424 R N 2.644 122.933 120.500 -0.352 0.000 2.334 424 R HA 0.333 4.917 4.340 0.408 0.000 0.220 424 R C 1.051 177.221 176.300 -0.217 0.000 0.917 424 R CA 0.834 56.589 56.100 -0.575 0.000 1.073 424 R CB -0.576 29.063 30.300 -1.102 0.000 1.056 424 R HN 1.026 nan 8.270 nan 0.000 0.506 425 G N 0.198 108.933 108.800 -0.108 0.000 2.632 425 G HA2 -0.269 3.936 3.960 0.408 0.000 0.224 425 G HA3 -0.269 3.936 3.960 0.408 0.000 0.224 425 G C -0.634 174.249 174.900 -0.029 0.000 1.341 425 G CA -0.440 44.626 45.100 -0.058 0.000 0.880 425 G HN 0.064 nan 8.290 nan 0.000 0.566 426 V N 1.911 121.808 119.914 -0.030 0.000 2.529 426 V HA 0.312 4.677 4.120 0.408 0.000 0.292 426 V C 0.556 176.669 176.094 0.032 0.000 1.028 426 V CA 0.365 62.656 62.300 -0.015 0.000 1.074 426 V CB 1.206 33.016 31.823 -0.021 0.000 0.958 426 V HN 0.595 nan 8.190 nan 0.000 0.481 427 E N 2.851 123.097 120.200 0.076 0.000 2.204 427 E HA 0.494 5.088 4.350 0.408 0.000 0.276 427 E C -0.465 176.053 176.600 -0.136 0.000 0.974 427 E CA -0.374 56.034 56.400 0.013 0.000 0.815 427 E CB 1.973 31.689 29.700 0.026 0.000 1.119 427 E HN 0.654 nan 8.360 nan 0.000 0.393 428 T N 2.738 117.158 114.554 -0.224 0.000 2.812 428 T HA 0.459 5.053 4.350 0.408 0.000 0.282 428 T C -0.303 174.162 174.700 -0.392 0.000 0.990 428 T CA -0.517 61.474 62.100 -0.182 0.000 0.960 428 T CB 0.249 69.091 68.868 -0.044 0.000 0.948 428 T HN 0.153 nan 8.240 nan 0.000 0.438 429 F N 1.757 121.562 119.950 -0.242 0.000 2.380 429 F HA 0.358 5.124 4.527 0.397 0.000 0.321 429 F C 1.571 177.353 175.800 -0.030 0.000 1.103 429 F CA -1.577 56.290 58.000 -0.221 0.000 1.067 429 F CB 0.428 39.251 39.000 -0.296 0.000 1.265 429 F HN 0.750 nan 8.300 nan 0.000 0.517 430 F N 0.109 120.146 119.950 0.146 0.000 2.307 430 F HA -0.154 4.617 4.527 0.407 0.000 0.301 430 F C 1.545 177.430 175.800 0.142 0.000 1.076 430 F CA 0.987 59.056 58.000 0.114 0.000 1.383 430 F CB -0.664 38.403 39.000 0.110 0.000 1.055 430 F HN 0.418 nan 8.300 nan 0.000 0.526 431 D N -0.650 119.336 120.400 -0.690 0.000 2.342 431 D HA 0.213 5.098 4.640 0.408 0.000 0.221 431 D C 1.827 178.014 176.300 -0.189 0.000 1.101 431 D CA 0.468 54.128 54.000 -0.567 0.000 0.837 431 D CB 0.006 40.349 40.800 -0.762 0.000 0.938 431 D HN 0.491 nan 8.370 nan 0.000 0.508 432 G N 0.364 109.125 108.800 -0.065 0.000 2.217 432 G HA2 -0.247 3.958 3.960 0.408 0.000 0.246 432 G HA3 -0.247 3.958 3.960 0.408 0.000 0.246 432 G C 0.193 175.117 174.900 0.041 0.000 0.990 432 G CA 0.078 45.174 45.100 -0.006 0.000 0.627 432 G HN 0.343 nan 8.290 nan 0.000 0.522 433 I N 2.694 123.311 120.570 0.077 0.000 2.648 433 I HA 0.335 4.750 4.170 0.408 0.000 0.284 433 I C 1.213 177.492 176.117 0.271 0.000 1.153 433 I CA 1.038 62.424 61.300 0.143 0.000 1.426 433 I CB 0.490 38.569 38.000 0.132 0.000 1.381 433 I HN 0.407 nan 8.210 nan 0.000 0.571 434 T N 3.528 118.235 114.554 0.256 0.000 2.885 434 T HA 0.558 5.153 4.350 0.408 0.000 0.285 434 T C -0.758 174.173 174.700 0.385 0.000 1.019 434 T CA -0.703 61.549 62.100 0.253 0.000 1.010 434 T CB 2.046 70.985 68.868 0.119 0.000 1.022 434 T HN 0.280 nan 8.240 nan 0.000 0.466 435 F N 2.610 122.621 119.950 0.101 0.000 2.403 435 F HA 0.494 5.274 4.527 0.421 0.000 0.355 435 F C -0.792 175.003 175.800 -0.008 0.000 1.119 435 F CA -1.171 56.814 58.000 -0.025 0.000 1.007 435 F CB 1.152 39.983 39.000 -0.282 0.000 1.194 435 F HN 0.652 nan 8.300 nan 0.000 0.443 436 D N 8.513 128.622 120.400 -0.485 0.000 2.329 436 D HA 0.346 5.230 4.640 0.408 0.000 0.232 436 D C -2.074 173.754 176.300 -0.786 0.000 1.088 436 D CA -2.570 51.162 54.000 -0.446 0.000 0.835 436 D CB 2.207 42.881 40.800 -0.209 0.000 1.078 436 D HN 0.263 nan 8.370 nan 0.000 0.495 437 P HA -0.085 nan 4.420 nan 0.000 0.221 437 P C 0.765 177.911 177.300 -0.257 0.000 1.145 437 P CA 1.003 63.800 63.100 -0.506 0.000 0.795 437 P CB 0.287 31.905 31.700 -0.136 0.000 0.775 438 A N -1.485 121.213 122.820 -0.203 0.000 2.167 438 A HA -0.043 4.522 4.320 0.408 0.000 0.214 438 A C 1.135 178.657 177.584 -0.103 0.000 1.151 438 A CA 0.819 52.790 52.037 -0.110 0.000 0.735 438 A CB -0.909 18.044 19.000 -0.079 0.000 0.802 438 A HN 0.246 nan 8.150 nan 0.000 0.467 439 N N -0.996 117.610 118.700 -0.156 0.000 2.716 439 N HA 0.247 5.231 4.740 0.408 0.000 0.245 439 N C -2.617 172.839 175.510 -0.089 0.000 1.495 439 N CA -1.083 51.911 53.050 -0.094 0.000 0.759 439 N CB 1.017 39.466 38.487 -0.064 0.000 1.261 439 N HN -0.124 nan 8.380 nan 0.000 0.515 440 P HA -0.042 nan 4.420 nan 0.000 0.220 440 P C 0.971 178.362 177.300 0.152 0.000 1.148 440 P CA 0.889 64.046 63.100 0.095 0.000 0.803 440 P CB 0.386 32.191 31.700 0.175 0.000 0.782 441 S N -0.128 115.609 115.700 0.062 0.000 2.368 441 S HA -0.162 4.552 4.470 0.408 0.000 0.225 441 S C 2.059 176.675 174.600 0.026 0.000 1.030 441 S CA 1.437 59.657 58.200 0.033 0.000 0.999 441 S CB -1.038 62.165 63.200 0.005 0.000 0.844 441 S HN 0.169 nan 8.310 nan 0.000 0.459 442 A N 0.520 123.358 122.820 0.030 0.000 1.930 442 A HA -0.099 4.466 4.320 0.408 0.000 0.217 442 A C 1.934 179.551 177.584 0.054 0.000 1.175 442 A CA 1.503 53.551 52.037 0.020 0.000 0.627 442 A CB -0.866 18.140 19.000 0.010 0.000 0.815 442 A HN 0.607 nan 8.150 nan 0.000 0.443 443 Y N 0.617 120.920 120.300 0.005 0.000 2.114 443 Y HA -0.177 4.618 4.550 0.408 0.000 0.284 443 Y C 1.898 177.795 175.900 -0.005 0.000 1.143 443 Y CA 1.894 60.032 58.100 0.064 0.000 1.135 443 Y CB -0.477 38.141 38.460 0.263 0.000 0.980 443 Y HN 0.199 nan 8.280 nan 0.000 0.499 444 L N 0.182 121.331 121.223 -0.124 0.000 2.042 444 L HA -0.297 4.288 4.340 0.408 0.000 0.210 444 L C 2.508 179.201 176.870 -0.296 0.000 1.076 444 L CA 1.938 56.589 54.840 -0.315 0.000 0.749 444 L CB -0.680 41.288 42.059 -0.151 0.000 0.893 444 L HN 0.326 nan 8.230 nan 0.000 0.432 445 Q N -0.639 119.056 119.800 -0.176 0.000 2.291 445 Q HA -0.141 4.443 4.340 0.408 0.000 0.205 445 Q C 2.294 178.194 176.000 -0.167 0.000 0.970 445 Q CA 1.508 57.220 55.803 -0.152 0.000 0.876 445 Q CB -0.073 28.609 28.738 -0.094 0.000 0.935 445 Q HN 0.599 nan 8.270 nan 0.000 0.455 446 S N -0.253 115.333 115.700 -0.189 0.000 2.489 446 S HA 0.039 4.753 4.470 0.408 0.000 0.228 446 S C 0.745 175.203 174.600 -0.238 0.000 0.995 446 S CA -0.126 57.971 58.200 -0.172 0.000 0.934 446 S CB -0.113 63.017 63.200 -0.116 0.000 0.771 446 S HN 0.156 nan 8.310 nan 0.000 0.522 447 L N 1.339 122.353 121.223 -0.347 0.000 2.380 447 L HA 0.467 5.052 4.340 0.408 0.000 0.273 447 L C 1.569 178.267 176.870 -0.287 0.000 1.138 447 L CA -0.205 54.406 54.840 -0.382 0.000 0.832 447 L CB 0.764 42.496 42.059 -0.545 0.000 1.124 447 L HN 0.225 nan 8.230 nan 0.000 0.454 448 A N 4.728 127.400 122.820 -0.248 0.000 1.874 448 A HA 0.177 4.741 4.320 0.408 0.000 0.214 448 A C 0.929 178.408 177.584 -0.175 0.000 1.189 448 A CA 0.846 52.773 52.037 -0.184 0.000 0.615 448 A CB -0.098 18.811 19.000 -0.151 0.000 0.830 448 A HN 0.591 nan 8.150 nan 0.000 0.443 449 I N 0.774 121.231 120.570 -0.189 0.000 2.339 449 I HA 0.376 4.791 4.170 0.408 0.000 0.290 449 I C -0.337 175.605 176.117 -0.292 0.000 0.994 449 I CA -0.462 60.758 61.300 -0.133 0.000 1.191 449 I CB 1.369 39.373 38.000 0.007 0.000 1.343 449 I HN 0.463 nan 8.210 nan 0.000 0.458 450 K N 4.684 124.921 120.400 -0.272 0.000 2.672 450 K HA 0.464 5.028 4.320 0.408 0.000 0.295 450 K C -0.991 175.477 176.600 -0.220 0.000 1.042 450 K CA -1.080 54.932 56.287 -0.459 0.000 0.869 450 K CB 1.299 33.484 32.500 -0.525 0.000 1.541 450 K HN 0.031 nan 8.250 nan 0.000 0.396 451 K N 0.720 120.988 120.400 -0.221 0.000 2.440 451 K HA 0.192 4.756 4.320 0.408 0.000 0.206 451 K C 0.192 176.721 176.600 -0.120 0.000 1.025 451 K CA 0.209 56.434 56.287 -0.104 0.000 1.135 451 K CB 0.607 33.084 32.500 -0.037 0.000 0.856 451 K HN 0.525 nan 8.250 nan 0.000 0.502 452 V N 0.000 119.817 119.914 -0.162 0.000 2.409 452 V HA 0.000 4.365 4.120 0.408 0.000 0.244 452 V CA 0.000 62.221 62.300 -0.131 0.000 1.235 452 V CB 0.000 31.736 31.823 -0.144 0.000 1.184 452 V HN 0.000 nan 8.190 nan 0.000 0.556