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 3h7e_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLADVAVLYS GGKDSNYALY WAIKNRFSVK FLVTXVSENE XSYXYHTINA DATA SEQUENCE NLTDLQARAL GIPLVKGFTQ GEKEKEVEDL KRVLSGLKIQ GIVAGALASK DATA SEQUENCE YQRKRIEKVA KELGLEVYTP AXXRDAKEYX RELLNLGFKI XVVGVSAYGL DATA SEQUENCE DESWLGRILD ESALEELITL NEKYKVHVAG EGGEFETFVL DXPLFKYKIV DATA SEQUENCE VDKAKKVWEP XTSSGKLIIE EAHLESKLE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.934 174.900 0.057 0.000 0.946 3 G CA 0.000 45.115 45.100 0.025 0.000 0.502 4 L N -1.530 119.733 121.223 0.067 0.000 2.622 4 L HA 0.460 4.800 4.340 -0.000 0.000 0.233 4 L C 2.005 178.965 176.870 0.149 0.000 1.156 4 L CA 1.495 56.422 54.840 0.145 0.000 0.866 4 L CB -0.111 42.049 42.059 0.169 0.000 0.980 4 L HN 0.546 nan 8.230 nan 0.000 0.448 5 A N -0.500 122.343 122.820 0.038 0.000 2.123 5 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 5 A C 0.301 177.962 177.584 0.128 0.000 1.152 5 A CA 0.222 52.251 52.037 -0.013 0.000 0.728 5 A CB -0.347 18.580 19.000 -0.121 0.000 0.814 5 A HN 0.444 nan 8.150 nan 0.000 0.464 6 D N 0.567 121.041 120.400 0.122 0.000 2.325 6 D HA 0.406 5.046 4.640 -0.000 0.000 0.251 6 D C 0.043 176.450 176.300 0.180 0.000 1.196 6 D CA 0.446 54.516 54.000 0.117 0.000 0.866 6 D CB 1.283 42.133 40.800 0.083 0.000 1.101 6 D HN 0.326 nan 8.370 nan 0.000 0.476 7 V N -1.150 118.862 119.914 0.164 0.000 3.206 7 V HA 0.954 5.073 4.120 -0.000 0.000 0.305 7 V C -1.199 174.981 176.094 0.144 0.000 1.257 7 V CA -1.240 61.167 62.300 0.178 0.000 1.057 7 V CB 1.841 33.772 31.823 0.179 0.000 1.075 7 V HN 0.487 nan 8.190 nan 0.000 0.443 8 A N 1.025 123.937 122.820 0.154 0.000 2.355 8 A HA 0.895 5.215 4.320 -0.000 0.000 0.317 8 A C -0.779 176.885 177.584 0.132 0.000 1.094 8 A CA -0.719 51.417 52.037 0.165 0.000 0.764 8 A CB 1.784 20.897 19.000 0.188 0.000 1.230 8 A HN 1.464 nan 8.150 nan 0.000 0.448 9 V N 2.901 122.897 119.914 0.136 0.000 2.472 9 V HA 0.294 4.413 4.120 -0.000 0.000 0.290 9 V C -0.012 176.187 176.094 0.176 0.000 1.037 9 V CA -0.389 62.001 62.300 0.150 0.000 0.908 9 V CB 1.412 33.338 31.823 0.171 0.000 0.985 9 V HN 0.727 nan 8.190 nan 0.000 0.454 10 L N 5.237 126.555 121.223 0.158 0.000 2.363 10 L HA 0.337 4.677 4.340 -0.000 0.000 0.286 10 L C -0.859 176.139 176.870 0.213 0.000 1.106 10 L CA -0.110 54.818 54.840 0.147 0.000 0.859 10 L CB -0.236 41.874 42.059 0.086 0.000 1.223 10 L HN 0.605 nan 8.230 nan 0.000 0.446 11 Y N 2.316 122.666 120.300 0.084 0.000 2.369 11 Y HA 0.149 4.699 4.550 -0.000 0.000 0.337 11 Y C 1.106 177.069 175.900 0.105 0.000 0.961 11 Y CA -0.325 57.839 58.100 0.106 0.000 1.186 11 Y CB 1.758 40.286 38.460 0.114 0.000 1.139 11 Y HN 0.613 nan 8.280 nan 0.000 0.494 12 S N 2.229 117.857 115.700 -0.119 0.000 2.523 12 S HA 0.317 4.787 4.470 -0.000 0.000 0.217 12 S C 1.359 175.899 174.600 -0.099 0.000 0.996 12 S CA 0.427 58.600 58.200 -0.044 0.000 0.921 12 S CB 0.153 63.348 63.200 -0.008 0.000 0.829 12 S HN 1.376 nan 8.310 nan 0.000 0.495 13 G N 0.205 108.730 108.800 -0.458 0.000 2.213 13 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.226 13 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.226 13 G C 0.559 175.408 174.900 -0.085 0.000 0.992 13 G CA -0.087 44.855 45.100 -0.264 0.000 0.632 13 G HN 1.074 nan 8.290 nan 0.000 0.511 14 G N 0.083 108.852 108.800 -0.051 0.000 2.543 14 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 14 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 14 G C 1.101 176.049 174.900 0.081 0.000 1.310 14 G CA 0.578 45.714 45.100 0.059 0.000 1.025 14 G HN 0.844 nan 8.290 nan 0.000 0.502 15 K N -0.919 119.575 120.400 0.156 0.000 2.074 15 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 15 K C 1.515 178.285 176.600 0.284 0.000 1.048 15 K CA 2.091 58.518 56.287 0.235 0.000 0.926 15 K CB -0.211 32.409 32.500 0.201 0.000 0.713 15 K HN 0.351 nan 8.250 nan 0.000 0.444 16 D N 0.518 121.050 120.400 0.220 0.000 2.123 16 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 16 D C 1.741 178.187 176.300 0.243 0.000 0.976 16 D CA 1.156 55.307 54.000 0.250 0.000 0.831 16 D CB 0.029 40.885 40.800 0.093 0.000 0.974 16 D HN 0.239 nan 8.370 nan 0.000 0.469 17 S N 0.072 115.847 115.700 0.125 0.000 2.370 17 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 17 S C 1.724 176.479 174.600 0.259 0.000 1.033 17 S CA 0.880 59.134 58.200 0.090 0.000 1.011 17 S CB -0.315 62.761 63.200 -0.207 0.000 0.852 17 S HN 0.360 nan 8.310 nan 0.000 0.457 18 N N -0.052 118.821 118.700 0.289 0.000 2.270 18 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 18 N C 1.535 177.395 175.510 0.583 0.000 1.016 18 N CA 0.806 54.141 53.050 0.475 0.000 0.870 18 N CB -0.257 38.444 38.487 0.356 0.000 0.979 18 N HN 0.518 nan 8.380 nan 0.000 0.431 19 Y N 1.915 122.507 120.300 0.487 0.000 2.163 19 Y HA -0.112 4.437 4.550 -0.000 0.000 0.288 19 Y C 2.394 178.555 175.900 0.436 0.000 1.136 19 Y CA 1.643 60.005 58.100 0.436 0.000 1.147 19 Y CB -0.299 38.270 38.460 0.181 0.000 0.987 19 Y HN 0.031 nan 8.280 nan 0.000 0.509 20 A N 0.246 123.266 122.820 0.333 0.000 1.948 20 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 20 A C 2.140 179.889 177.584 0.275 0.000 1.177 20 A CA 1.935 54.105 52.037 0.221 0.000 0.636 20 A CB -1.203 17.906 19.000 0.181 0.000 0.815 20 A HN 0.576 nan 8.150 nan 0.000 0.449 21 L N -1.812 119.599 121.223 0.313 0.000 2.027 21 L HA -0.091 4.248 4.340 -0.000 0.000 0.206 21 L C 2.286 179.299 176.870 0.239 0.000 1.074 21 L CA 2.354 57.361 54.840 0.278 0.000 0.745 21 L CB -1.004 41.253 42.059 0.330 0.000 0.898 21 L HN 0.521 nan 8.230 nan 0.000 0.433 22 Y N -1.507 118.878 120.300 0.141 0.000 2.181 22 Y HA -0.311 4.238 4.550 -0.000 0.000 0.288 22 Y C 2.374 178.287 175.900 0.023 0.000 1.146 22 Y CA 2.087 60.234 58.100 0.080 0.000 1.164 22 Y CB -0.571 37.977 38.460 0.147 0.000 0.982 22 Y HN 0.411 nan 8.280 nan 0.000 0.515 23 W N 1.022 122.191 121.300 -0.217 0.000 2.333 23 W HA -0.291 4.369 4.660 -0.000 0.000 0.316 23 W C 2.465 178.897 176.519 -0.145 0.000 1.215 23 W CA 2.951 60.133 57.345 -0.272 0.000 1.278 23 W CB -0.839 28.435 29.460 -0.309 0.000 1.154 23 W HN 0.146 nan 8.180 nan 0.000 0.486 24 A N 0.699 123.613 122.820 0.155 0.000 1.859 24 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 24 A C 2.078 179.609 177.584 -0.089 0.000 1.198 24 A CA 2.474 54.482 52.037 -0.049 0.000 0.629 24 A CB -1.254 17.784 19.000 0.063 0.000 0.830 24 A HN 0.438 nan 8.150 nan 0.000 0.446 25 I N -0.873 119.641 120.570 -0.093 0.000 2.286 25 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 25 I C 2.072 178.047 176.117 -0.237 0.000 1.115 25 I CA 1.236 62.461 61.300 -0.125 0.000 1.392 25 I CB -0.210 37.730 38.000 -0.099 0.000 1.065 25 I HN 0.170 nan 8.210 nan 0.000 0.418 26 K N 0.507 120.674 120.400 -0.389 0.000 2.365 26 K HA -0.010 4.309 4.320 -0.000 0.000 0.199 26 K C 0.706 177.087 176.600 -0.365 0.000 1.045 26 K CA 0.650 56.688 56.287 -0.414 0.000 0.962 26 K CB -0.388 31.766 32.500 -0.576 0.000 0.759 26 K HN 0.316 nan 8.250 nan 0.000 0.469 27 N N 1.529 119.977 118.700 -0.419 0.000 2.558 27 N HA 0.050 4.789 4.740 -0.000 0.000 0.281 27 N C -0.359 174.900 175.510 -0.417 0.000 1.219 27 N CA -0.062 52.725 53.050 -0.437 0.000 0.942 27 N CB 0.559 38.646 38.487 -0.667 0.000 1.241 27 N HN -0.015 nan 8.380 nan 0.000 0.511 28 R N -0.893 119.416 120.500 -0.318 0.000 4.023 28 R HA -0.208 4.132 4.340 -0.000 0.000 0.368 28 R C -0.227 175.872 176.300 -0.334 0.000 1.187 28 R CA 0.659 56.574 56.100 -0.308 0.000 1.089 28 R CB -2.514 27.586 30.300 -0.333 0.000 1.574 28 R HN 0.260 nan 8.270 nan 0.000 0.564 29 F N 0.593 120.379 119.950 -0.273 0.000 2.506 29 F HA 0.085 4.612 4.527 -0.000 0.000 0.351 29 F C 1.501 177.207 175.800 -0.157 0.000 1.136 29 F CA 0.566 58.427 58.000 -0.231 0.000 1.298 29 F CB 0.766 39.614 39.000 -0.253 0.000 1.145 29 F HN -0.182 nan 8.300 nan 0.000 0.593 30 S N 2.958 118.716 115.700 0.098 0.000 2.543 30 S HA 0.348 4.818 4.470 -0.000 0.000 0.299 30 S C -0.747 173.872 174.600 0.032 0.000 1.125 30 S CA -0.781 57.432 58.200 0.021 0.000 1.098 30 S CB -0.249 62.944 63.200 -0.012 0.000 1.063 30 S HN 0.356 nan 8.310 nan 0.000 0.493 31 V N 7.639 127.559 119.914 0.009 0.000 2.390 31 V HA 0.131 4.251 4.120 -0.000 0.000 0.260 31 V C 1.336 177.369 176.094 -0.101 0.000 1.043 31 V CA -0.057 62.237 62.300 -0.009 0.000 1.047 31 V CB 0.310 32.132 31.823 -0.001 0.000 1.066 31 V HN 0.724 nan 8.190 nan 0.000 0.481 32 K N 3.591 123.912 120.400 -0.131 0.000 2.116 32 K HA 0.160 4.479 4.320 -0.000 0.000 0.203 32 K C 0.016 176.160 176.600 -0.760 0.000 1.052 32 K CA 1.195 57.225 56.287 -0.427 0.000 0.952 32 K CB 0.094 32.405 32.500 -0.316 0.000 0.729 32 K HN 0.521 nan 8.250 nan 0.000 0.446 33 F N -0.772 119.186 119.950 0.013 0.000 2.668 33 F HA 0.368 4.895 4.527 -0.000 0.000 0.309 33 F C -0.494 175.304 175.800 -0.003 0.000 1.117 33 F CA -1.033 56.966 58.000 -0.001 0.000 0.951 33 F CB 1.076 40.081 39.000 0.007 0.000 1.323 33 F HN -0.345 nan 8.300 nan 0.000 0.451 34 L N 2.315 123.651 121.223 0.189 0.000 2.334 34 L HA 0.847 5.187 4.340 -0.000 0.000 0.275 34 L C -0.935 176.015 176.870 0.134 0.000 1.036 34 L CA -1.147 53.752 54.840 0.098 0.000 0.807 34 L CB 1.688 43.696 42.059 -0.085 0.000 1.231 34 L HN 0.282 nan 8.230 nan 0.000 0.438 35 V N 1.236 121.236 119.914 0.143 0.000 2.483 35 V HA 0.540 4.659 4.120 -0.000 0.000 0.297 35 V C -0.112 176.043 176.094 0.102 0.000 1.027 35 V CA -0.328 62.023 62.300 0.085 0.000 0.855 35 V CB 1.902 33.759 31.823 0.056 0.000 0.995 35 V HN 0.915 nan 8.190 nan 0.000 0.424 39 S N 1.840 117.553 115.700 0.022 0.000 2.509 39 S HA 0.559 5.028 4.470 -0.000 0.000 0.297 39 S C 0.559 174.957 174.600 -0.336 0.000 1.118 39 S CA -0.714 57.418 58.200 -0.113 0.000 1.074 39 S CB 2.031 65.194 63.200 -0.063 0.000 1.038 39 S HN 0.750 nan 8.310 nan 0.000 0.498 40 E N 1.314 121.159 120.200 -0.592 0.000 2.401 40 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 40 E C 1.170 177.598 176.600 -0.287 0.000 1.023 40 E CA 0.598 56.518 56.400 -0.800 0.000 0.859 40 E CB -0.323 29.018 29.700 -0.598 0.000 0.780 40 E HN 0.753 nan 8.360 nan 0.000 0.523 41 N N 0.984 119.581 118.700 -0.172 0.000 2.585 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 41 N C 0.066 175.563 175.510 -0.022 0.000 1.102 41 N CA 0.835 53.843 53.050 -0.071 0.000 0.920 41 N CB 0.313 38.772 38.487 -0.046 0.000 0.963 41 N HN 0.236 nan 8.380 nan 0.000 0.447 48 H N -0.457 118.708 119.070 0.159 0.000 2.572 48 H HA 0.708 5.264 4.556 -0.000 0.000 0.248 48 H C -0.480 174.880 175.328 0.055 0.000 1.397 48 H CA 0.206 56.291 56.048 0.062 0.000 1.319 48 H CB 1.228 nan 29.762 nan 0.000 1.452 48 H HN 0.611 nan 8.280 nan 0.000 0.535 49 T N 0.098 114.681 114.554 0.048 0.000 2.831 49 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 49 T C 1.355 176.063 174.700 0.014 0.000 1.070 49 T CA 0.151 62.264 62.100 0.020 0.000 1.010 49 T CB 1.423 70.291 68.868 -0.001 0.000 1.264 49 T HN 0.551 nan 8.240 nan 0.000 0.532 50 I N 1.660 122.231 120.570 0.001 0.000 2.546 50 I HA 0.029 4.199 4.170 -0.000 0.000 0.255 50 I C 1.867 177.967 176.117 -0.027 0.000 1.163 50 I CA 1.306 62.604 61.300 -0.003 0.000 1.457 50 I CB -0.156 37.843 38.000 -0.002 0.000 1.092 50 I HN 0.702 nan 8.210 nan 0.000 0.434 51 N N 1.166 119.843 118.700 -0.037 0.000 2.519 51 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 51 N C 1.545 177.043 175.510 -0.019 0.000 1.062 51 N CA 1.297 54.311 53.050 -0.061 0.000 0.910 51 N CB 0.029 38.488 38.487 -0.047 0.000 0.958 51 N HN 0.490 nan 8.380 nan 0.000 0.445 52 A N -0.422 122.410 122.820 0.019 0.000 1.984 52 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 52 A C 0.661 178.283 177.584 0.064 0.000 1.173 52 A CA 0.593 52.665 52.037 0.058 0.000 0.673 52 A CB 0.020 19.057 19.000 0.062 0.000 0.830 52 A HN 0.385 nan 8.150 nan 0.000 0.453 53 N N 0.069 118.797 118.700 0.047 0.000 2.635 53 N HA 0.402 5.141 4.740 -0.000 0.000 0.307 53 N C 0.467 176.019 175.510 0.070 0.000 1.433 53 N CA -0.100 52.990 53.050 0.066 0.000 0.973 53 N CB 0.687 39.209 38.487 0.058 0.000 1.304 53 N HN 0.301 nan 8.380 nan 0.000 0.507 54 L N -0.318 120.935 121.223 0.049 0.000 2.109 54 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 54 L C 2.409 179.466 176.870 0.312 0.000 1.086 54 L CA 1.261 56.141 54.840 0.066 0.000 0.760 54 L CB -0.521 41.368 42.059 -0.283 0.000 0.910 54 L HN 0.478 nan 8.230 nan 0.000 0.437 55 T N -4.538 110.189 114.554 0.288 0.000 2.995 55 T HA -0.191 4.158 4.350 -0.000 0.000 0.269 55 T C 1.617 176.467 174.700 0.250 0.000 1.091 55 T CA 0.956 63.288 62.100 0.387 0.000 1.128 55 T CB -0.217 68.890 68.868 0.399 0.000 0.891 55 T HN 0.243 nan 8.240 nan 0.000 0.492 56 D N 0.605 121.102 120.400 0.163 0.000 2.178 56 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 56 D C 1.914 178.250 176.300 0.059 0.000 0.974 56 D CA 0.619 54.672 54.000 0.090 0.000 0.841 56 D CB -0.082 40.762 40.800 0.074 0.000 0.953 56 D HN 0.320 nan 8.370 nan 0.000 0.478 57 L N 0.979 122.261 121.223 0.099 0.000 2.109 57 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 57 L C 2.401 179.268 176.870 -0.006 0.000 1.086 57 L CA 1.475 56.354 54.840 0.066 0.000 0.760 57 L CB -0.326 41.820 42.059 0.144 0.000 0.910 57 L HN -0.013 nan 8.230 nan 0.000 0.437 58 Q N -1.249 118.578 119.800 0.045 0.000 2.172 58 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 58 Q C 2.240 178.065 176.000 -0.291 0.000 0.964 58 Q CA 1.234 56.924 55.803 -0.189 0.000 0.855 58 Q CB -0.305 28.507 28.738 0.123 0.000 0.918 58 Q HN 0.605 nan 8.270 nan 0.000 0.444 59 A N 1.035 123.774 122.820 -0.135 0.000 1.969 59 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 59 A C 1.970 179.470 177.584 -0.141 0.000 1.169 59 A CA 1.214 53.155 52.037 -0.160 0.000 0.635 59 A CB -0.225 18.727 19.000 -0.080 0.000 0.810 59 A HN 0.140 nan 8.150 nan 0.000 0.445 60 R N -0.413 120.011 120.500 -0.126 0.000 2.075 60 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 60 R C 2.377 178.593 176.300 -0.140 0.000 1.126 60 R CA 1.311 57.335 56.100 -0.127 0.000 0.963 60 R CB -0.465 29.751 30.300 -0.139 0.000 0.858 60 R HN 0.471 nan 8.270 nan 0.000 0.435 61 A N 0.224 122.918 122.820 -0.210 0.000 2.015 61 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 61 A C 1.974 179.465 177.584 -0.155 0.000 1.163 61 A CA 1.081 53.034 52.037 -0.140 0.000 0.646 61 A CB -0.309 18.423 19.000 -0.447 0.000 0.806 61 A HN 0.211 nan 8.150 nan 0.000 0.448 62 L N -1.990 119.074 121.223 -0.266 0.000 2.249 62 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 62 L C 1.910 178.749 176.870 -0.051 0.000 1.090 62 L CA 0.818 55.570 54.840 -0.147 0.000 0.802 62 L CB -0.129 41.814 42.059 -0.192 0.000 0.947 62 L HN 0.549 nan 8.230 nan 0.000 0.453 63 G N 0.548 109.319 108.800 -0.049 0.000 2.159 63 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 63 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 63 G C 0.212 175.090 174.900 -0.037 0.000 0.977 63 G CA -0.002 45.087 45.100 -0.018 0.000 0.652 63 G HN 0.260 nan 8.290 nan 0.000 0.531 64 I N 1.342 121.874 120.570 -0.063 0.000 2.392 64 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 64 I C -1.940 174.157 176.117 -0.034 0.000 0.985 64 I CA -2.536 58.724 61.300 -0.067 0.000 1.221 64 I CB 1.635 39.581 38.000 -0.090 0.000 1.366 64 I HN -0.170 nan 8.210 nan 0.000 0.467 65 P HA 0.047 nan 4.420 nan 0.000 0.265 65 P C -0.946 176.470 177.300 0.194 0.000 1.193 65 P CA -0.159 63.023 63.100 0.137 0.000 0.765 65 P CB 0.467 32.315 31.700 0.247 0.000 0.823 66 L N 5.038 126.342 121.223 0.134 0.000 2.333 66 L HA 0.446 4.786 4.340 -0.000 0.000 0.280 66 L C -1.118 175.780 176.870 0.047 0.000 1.004 66 L CA -0.511 54.380 54.840 0.085 0.000 0.820 66 L CB 1.737 43.819 42.059 0.039 0.000 1.247 66 L HN 0.042 nan 8.230 nan 0.000 0.416 67 V N 4.833 124.746 119.914 -0.001 0.000 2.370 67 V HA 0.485 4.605 4.120 -0.000 0.000 0.279 67 V C -0.047 175.984 176.094 -0.105 0.000 1.029 67 V CA -0.668 61.566 62.300 -0.111 0.000 0.870 67 V CB 1.266 32.951 31.823 -0.230 0.000 0.984 67 V HN 0.724 nan 8.190 nan 0.000 0.451 68 K N 3.240 123.548 120.400 -0.154 0.000 2.159 68 K HA 0.732 5.051 4.320 -0.000 0.000 0.266 68 K C 0.074 176.353 176.600 -0.534 0.000 0.975 68 K CA -0.057 56.059 56.287 -0.284 0.000 0.865 68 K CB 1.645 33.998 32.500 -0.244 0.000 1.087 68 K HN 0.843 nan 8.250 nan 0.000 0.446 69 G N 2.409 110.855 108.800 -0.591 0.000 2.498 69 G HA2 0.685 4.644 3.960 -0.000 0.000 0.312 69 G HA3 0.685 4.644 3.960 -0.000 0.000 0.312 69 G C -1.475 172.967 174.900 -0.763 0.000 1.230 69 G CA -0.670 44.090 45.100 -0.567 0.000 0.968 69 G HN 0.433 nan 8.290 nan 0.000 0.481 70 F N 0.091 120.073 119.950 0.054 0.000 2.518 70 F HA 0.556 5.083 4.527 -0.001 0.000 0.323 70 F C 0.402 176.213 175.800 0.018 0.000 1.129 70 F CA -0.850 57.191 58.000 0.069 0.000 0.920 70 F CB 2.987 42.059 39.000 0.120 0.000 1.160 70 F HN 0.446 nan 8.300 nan 0.000 0.440 71 T N 2.673 117.308 114.554 0.135 0.000 2.807 71 T HA 0.347 4.696 4.350 -0.000 0.000 0.279 71 T C 0.296 174.989 174.700 -0.012 0.000 0.993 71 T CA -0.516 61.612 62.100 0.046 0.000 0.970 71 T CB 1.339 70.213 68.868 0.010 0.000 0.950 71 T HN 0.808 nan 8.240 nan 0.000 0.441 72 Q N 4.192 123.987 119.800 -0.010 0.000 1.714 72 Q HA 0.326 4.666 4.340 -0.000 0.000 0.383 72 Q C 1.363 177.334 176.000 -0.049 0.000 0.936 72 Q CA -0.066 55.713 55.803 -0.041 0.000 0.888 72 Q CB -0.964 27.764 28.738 -0.016 0.000 0.973 72 Q HN 0.692 nan 8.270 nan 0.000 0.420 73 G N 1.802 110.586 108.800 -0.028 0.000 2.298 73 G HA2 0.109 4.069 3.960 -0.000 0.000 0.263 73 G HA3 0.109 4.069 3.960 -0.000 0.000 0.263 73 G C -0.150 174.737 174.900 -0.022 0.000 1.229 73 G CA -0.036 45.049 45.100 -0.024 0.000 0.976 73 G HN 0.550 nan 8.290 nan 0.000 0.459 74 E N 2.194 122.379 120.200 -0.025 0.000 2.463 74 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 74 E C 1.489 178.086 176.600 -0.005 0.000 1.083 74 E CA 0.119 56.508 56.400 -0.017 0.000 0.872 74 E CB 0.336 30.023 29.700 -0.021 0.000 0.966 74 E HN 0.613 nan 8.360 nan 0.000 0.491 75 K N 1.255 121.651 120.400 -0.005 0.000 1.987 75 K HA -0.160 4.160 4.320 -0.000 0.000 0.222 75 K C 1.453 178.054 176.600 0.002 0.000 1.029 75 K CA 1.968 58.255 56.287 -0.000 0.000 1.011 75 K CB -0.084 32.414 32.500 -0.003 0.000 0.769 75 K HN 0.429 nan 8.250 nan 0.000 0.444 76 E N 0.066 120.264 120.200 -0.003 0.000 2.702 76 E HA 0.038 4.387 4.350 -0.000 0.000 0.225 76 E C 0.886 177.481 176.600 -0.008 0.000 0.942 76 E CA -0.158 56.238 56.400 -0.006 0.000 1.210 76 E CB 0.307 30.000 29.700 -0.011 0.000 1.143 76 E HN 0.257 nan 8.360 nan 0.000 0.544 77 K N 1.899 122.295 120.400 -0.006 0.000 2.426 77 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 77 K C 1.565 178.162 176.600 -0.004 0.000 1.028 77 K CA 0.635 56.919 56.287 -0.005 0.000 1.047 77 K CB 0.124 32.621 32.500 -0.004 0.000 0.821 77 K HN 0.063 nan 8.250 nan 0.000 0.513 78 E N 1.774 121.972 120.200 -0.004 0.000 2.472 78 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 78 E C 1.357 177.955 176.600 -0.004 0.000 1.046 78 E CA 0.766 57.164 56.400 -0.003 0.000 0.871 78 E CB -0.210 29.489 29.700 -0.002 0.000 0.806 78 E HN 0.261 nan 8.360 nan 0.000 0.533 79 V N 0.949 120.859 119.914 -0.006 0.000 2.685 79 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 79 V C 2.399 178.488 176.094 -0.008 0.000 1.054 79 V CA 1.418 63.713 62.300 -0.009 0.000 1.076 79 V CB -0.334 31.480 31.823 -0.014 0.000 0.725 79 V HN 0.244 nan 8.190 nan 0.000 0.467 80 E N 0.224 120.420 120.200 -0.006 0.000 2.274 80 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 80 E C 1.577 178.176 176.600 -0.002 0.000 0.996 80 E CA 1.056 57.453 56.400 -0.005 0.000 0.840 80 E CB 0.091 29.789 29.700 -0.003 0.000 0.772 80 E HN 0.573 nan 8.360 nan 0.000 0.491 81 D N 0.589 120.988 120.400 -0.001 0.000 2.123 81 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 81 D C 1.973 178.268 176.300 -0.008 0.000 0.976 81 D CA 0.498 54.498 54.000 0.001 0.000 0.831 81 D CB -0.153 40.650 40.800 0.006 0.000 0.974 81 D HN 0.209 nan 8.370 nan 0.000 0.469 82 L N 1.489 122.706 121.223 -0.010 0.000 2.046 82 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 82 L C 2.044 178.906 176.870 -0.012 0.000 1.077 82 L CA 1.756 56.588 54.840 -0.014 0.000 0.747 82 L CB -0.426 41.629 42.059 -0.008 0.000 0.896 82 L HN -0.149 nan 8.230 nan 0.000 0.432 83 K N -0.709 119.686 120.400 -0.008 0.000 2.147 83 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 83 K C 2.394 178.990 176.600 -0.007 0.000 1.049 83 K CA 1.253 57.536 56.287 -0.006 0.000 0.936 83 K CB -0.111 32.386 32.500 -0.006 0.000 0.722 83 K HN 0.291 nan 8.250 nan 0.000 0.446 84 R N 0.163 120.659 120.500 -0.008 0.000 2.092 84 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 84 R C 2.086 178.375 176.300 -0.017 0.000 1.119 84 R CA 1.222 57.318 56.100 -0.007 0.000 0.970 84 R CB 0.010 30.309 30.300 -0.001 0.000 0.864 84 R HN 0.051 nan 8.270 nan 0.000 0.440 85 V N 1.051 120.949 119.914 -0.028 0.000 2.323 85 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 85 V C 2.253 178.316 176.094 -0.051 0.000 1.041 85 V CA 1.527 63.796 62.300 -0.051 0.000 1.025 85 V CB -0.339 31.443 31.823 -0.069 0.000 0.656 85 V HN 0.325 nan 8.190 nan 0.000 0.451 86 L N 1.003 122.210 121.223 -0.028 0.000 2.141 86 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 86 L C 2.631 179.501 176.870 0.001 0.000 1.094 86 L CA 1.655 56.490 54.840 -0.008 0.000 0.763 86 L CB -0.732 41.332 42.059 0.008 0.000 0.908 86 L HN 0.555 nan 8.230 nan 0.000 0.437 87 S N -0.366 115.332 115.700 -0.003 0.000 2.474 87 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 87 S C 1.748 176.349 174.600 0.003 0.000 0.997 87 S CA 0.844 59.046 58.200 0.004 0.000 0.949 87 S CB -0.414 62.787 63.200 0.002 0.000 0.766 87 S HN 0.427 nan 8.310 nan 0.000 0.517 88 G N 0.642 109.434 108.800 -0.014 0.000 3.088 88 G HA2 0.428 4.387 3.960 -0.000 0.000 0.217 88 G HA3 0.428 4.387 3.960 -0.000 0.000 0.217 88 G C 0.191 175.079 174.900 -0.020 0.000 1.159 88 G CA -0.424 44.664 45.100 -0.019 0.000 0.760 88 G HN 0.469 nan 8.290 nan 0.000 0.550 89 L N 0.226 121.447 121.223 -0.004 0.000 2.322 89 L HA 0.424 4.763 4.340 -0.000 0.000 0.279 89 L C 0.023 176.959 176.870 0.111 0.000 1.036 89 L CA -0.822 54.045 54.840 0.046 0.000 0.807 89 L CB 1.937 44.023 42.059 0.045 0.000 1.226 89 L HN -0.153 nan 8.230 nan 0.000 0.433 90 K N 5.221 125.721 120.400 0.166 0.000 2.142 90 K HA 0.387 4.707 4.320 -0.000 0.000 0.250 90 K C -0.614 176.071 176.600 0.143 0.000 1.148 90 K CA 0.039 56.406 56.287 0.133 0.000 1.040 90 K CB -0.182 32.389 32.500 0.119 0.000 1.569 90 K HN 0.483 nan 8.250 nan 0.000 0.361 91 I N -2.123 118.526 120.570 0.132 0.000 2.969 91 I HA 0.291 4.461 4.170 -0.000 0.000 0.307 91 I C 0.094 176.288 176.117 0.129 0.000 1.149 91 I CA -1.071 60.314 61.300 0.141 0.000 1.008 91 I CB 2.199 40.298 38.000 0.165 0.000 1.232 91 I HN -0.006 nan 8.210 nan 0.000 0.435 92 Q N 1.702 121.599 119.800 0.163 0.000 2.378 92 Q HA 0.474 4.814 4.340 -0.000 0.000 0.216 92 Q C 0.312 176.416 176.000 0.175 0.000 0.892 92 Q CA 0.585 56.487 55.803 0.165 0.000 0.931 92 Q CB 1.175 30.031 28.738 0.197 0.000 1.086 92 Q HN 0.962 nan 8.270 nan 0.000 0.528 93 G N -0.507 108.427 108.800 0.224 0.000 2.608 93 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 93 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 93 G C -1.737 173.262 174.900 0.166 0.000 1.425 93 G CA -0.775 44.413 45.100 0.146 0.000 0.787 93 G HN 0.058 nan 8.290 nan 0.000 0.484 94 I N -1.496 119.125 120.570 0.085 0.000 2.509 94 I HA 0.732 4.902 4.170 -0.000 0.000 0.293 94 I C -0.198 175.974 176.117 0.092 0.000 1.020 94 I CA -1.545 59.809 61.300 0.091 0.000 1.088 94 I CB 1.749 39.779 38.000 0.049 0.000 1.267 94 I HN 0.254 nan 8.210 nan 0.000 0.430 95 V N 4.339 124.310 119.914 0.094 0.000 2.472 95 V HA 0.905 5.024 4.120 -0.000 0.000 0.290 95 V C 0.300 176.425 176.094 0.052 0.000 1.037 95 V CA -0.261 62.083 62.300 0.074 0.000 0.908 95 V CB 1.080 32.948 31.823 0.074 0.000 0.985 95 V HN 1.093 nan 8.190 nan 0.000 0.454 96 A N 3.411 126.229 122.820 -0.003 0.000 2.488 96 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 96 A C 0.142 177.690 177.584 -0.059 0.000 1.044 96 A CA -0.090 51.944 52.037 -0.005 0.000 0.693 96 A CB 1.409 20.399 19.000 -0.017 0.000 1.272 96 A HN 1.092 nan 8.150 nan 0.000 0.402 97 G N -0.042 108.752 108.800 -0.010 0.000 2.732 97 G HA2 0.489 4.449 3.960 -0.000 0.000 0.244 97 G HA3 0.489 4.449 3.960 -0.000 0.000 0.244 97 G C 1.012 175.853 174.900 -0.099 0.000 1.226 97 G CA 0.252 45.344 45.100 -0.013 0.000 0.860 97 G HN 1.797 nan 8.290 nan 0.000 0.583 98 A N 0.108 122.851 122.820 -0.128 0.000 2.238 98 A HA 0.235 4.555 4.320 -0.000 0.000 0.208 98 A C 1.789 179.248 177.584 -0.207 0.000 1.177 98 A CA 0.294 52.228 52.037 -0.173 0.000 0.804 98 A CB -0.100 18.795 19.000 -0.176 0.000 0.823 98 A HN 0.473 nan 8.150 nan 0.000 0.482 99 L N -0.285 120.801 121.223 -0.229 0.000 2.700 99 L HA 0.267 4.607 4.340 -0.000 0.000 0.234 99 L C 1.109 177.873 176.870 -0.177 0.000 1.156 99 L CA -0.372 54.308 54.840 -0.266 0.000 0.946 99 L CB -0.090 41.738 42.059 -0.384 0.000 1.216 99 L HN 0.365 nan 8.230 nan 0.000 0.493 100 A N 0.345 123.091 122.820 -0.123 0.000 2.531 100 A HA 0.129 4.448 4.320 -0.000 0.000 0.236 100 A C 0.757 178.290 177.584 -0.085 0.000 1.062 100 A CA 0.293 52.280 52.037 -0.084 0.000 0.760 100 A CB 0.291 19.256 19.000 -0.059 0.000 0.995 100 A HN 0.226 nan 8.150 nan 0.000 0.501 101 S N 0.937 116.598 115.700 -0.066 0.000 2.558 101 S HA 0.072 4.542 4.470 -0.000 0.000 0.288 101 S C 1.329 175.926 174.600 -0.005 0.000 1.318 101 S CA -0.339 57.832 58.200 -0.047 0.000 1.056 101 S CB 0.333 63.517 63.200 -0.026 0.000 0.853 101 S HN 0.613 nan 8.310 nan 0.000 0.505 102 K N 3.484 123.894 120.400 0.017 0.000 2.097 102 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 102 K C 1.543 178.196 176.600 0.088 0.000 1.050 102 K CA 1.524 57.835 56.287 0.039 0.000 0.938 102 K CB -0.632 31.899 32.500 0.050 0.000 0.718 102 K HN 0.773 nan 8.250 nan 0.000 0.442 103 Y N 1.109 121.378 120.300 -0.052 0.000 2.483 103 Y HA -0.173 4.376 4.550 -0.000 0.000 0.291 103 Y C 2.137 178.015 175.900 -0.038 0.000 1.143 103 Y CA 1.277 59.352 58.100 -0.041 0.000 1.289 103 Y CB 0.080 38.517 38.460 -0.039 0.000 0.983 103 Y HN 0.129 nan 8.280 nan 0.000 0.556 104 Q N -0.990 118.864 119.800 0.089 0.000 2.164 104 Q HA 0.162 4.502 4.340 -0.000 0.000 0.226 104 Q C 1.821 177.820 176.000 -0.002 0.000 0.813 104 Q CA -0.030 55.791 55.803 0.031 0.000 0.978 104 Q CB 0.155 28.912 28.738 0.032 0.000 1.149 104 Q HN 0.240 nan 8.270 nan 0.000 0.489 105 R N -0.334 120.160 120.500 -0.010 0.000 2.127 105 R HA -0.012 4.328 4.340 -0.000 0.000 0.217 105 R C 1.378 177.656 176.300 -0.036 0.000 1.074 105 R CA 0.966 57.050 56.100 -0.028 0.000 0.991 105 R CB 0.346 30.626 30.300 -0.033 0.000 0.895 105 R HN -0.081 nan 8.270 nan 0.000 0.450 106 K N 0.682 121.056 120.400 -0.044 0.000 2.148 106 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 106 K C 1.884 178.457 176.600 -0.045 0.000 1.050 106 K CA 1.219 57.475 56.287 -0.053 0.000 0.942 106 K CB 0.042 32.496 32.500 -0.076 0.000 0.724 106 K HN 0.002 nan 8.250 nan 0.000 0.446 107 R N 0.429 120.906 120.500 -0.039 0.000 2.070 107 R HA 0.039 4.379 4.340 -0.000 0.000 0.233 107 R C 2.182 178.467 176.300 -0.026 0.000 1.137 107 R CA 1.715 57.797 56.100 -0.030 0.000 0.945 107 R CB -0.746 29.541 30.300 -0.021 0.000 0.845 107 R HN 0.239 nan 8.270 nan 0.000 0.430 108 I N 0.685 121.240 120.570 -0.024 0.000 2.091 108 I HA -0.338 3.831 4.170 -0.000 0.000 0.239 108 I C 1.957 178.055 176.117 -0.031 0.000 1.061 108 I CA 1.769 63.055 61.300 -0.024 0.000 1.317 108 I CB -0.511 37.473 38.000 -0.027 0.000 1.031 108 I HN 0.252 nan 8.210 nan 0.000 0.401 109 E N 0.706 120.884 120.200 -0.037 0.000 2.118 109 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 109 E C 2.164 178.743 176.600 -0.035 0.000 0.992 109 E CA 1.379 57.755 56.400 -0.040 0.000 0.804 109 E CB -0.116 29.559 29.700 -0.041 0.000 0.741 109 E HN 0.394 nan 8.360 nan 0.000 0.458 110 K N 0.816 121.196 120.400 -0.033 0.000 1.984 110 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 110 K C 2.312 178.898 176.600 -0.024 0.000 1.046 110 K CA 1.586 57.855 56.287 -0.029 0.000 0.934 110 K CB -0.092 32.390 32.500 -0.031 0.000 0.717 110 K HN 0.142 nan 8.250 nan 0.000 0.438 111 V N -1.010 118.891 119.914 -0.021 0.000 2.594 111 V HA -0.145 3.975 4.120 -0.000 0.000 0.253 111 V C 2.179 178.264 176.094 -0.015 0.000 1.069 111 V CA 1.752 64.042 62.300 -0.016 0.000 1.082 111 V CB -1.115 30.701 31.823 -0.012 0.000 0.680 111 V HN 0.360 nan 8.190 nan 0.000 0.469 112 A N 0.812 123.619 122.820 -0.022 0.000 1.873 112 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 112 A C 2.402 179.971 177.584 -0.025 0.000 1.186 112 A CA 2.138 54.159 52.037 -0.026 0.000 0.616 112 A CB -0.630 18.344 19.000 -0.044 0.000 0.823 112 A HN 0.618 nan 8.150 nan 0.000 0.442 113 K N 0.014 120.398 120.400 -0.027 0.000 2.009 113 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 113 K C 1.860 178.451 176.600 -0.015 0.000 1.049 113 K CA 1.825 58.098 56.287 -0.023 0.000 0.929 113 K CB -0.266 32.220 32.500 -0.023 0.000 0.714 113 K HN 0.599 nan 8.250 nan 0.000 0.440 114 E N 0.354 120.545 120.200 -0.013 0.000 2.209 114 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 114 E C 1.881 178.479 176.600 -0.005 0.000 0.993 114 E CA 0.998 57.393 56.400 -0.009 0.000 0.819 114 E CB -0.009 29.685 29.700 -0.009 0.000 0.745 114 E HN 0.383 nan 8.360 nan 0.000 0.477 115 L N -0.573 120.647 121.223 -0.004 0.000 2.529 115 L HA 0.141 4.481 4.340 -0.000 0.000 0.223 115 L C 1.119 177.992 176.870 0.005 0.000 1.113 115 L CA 0.263 55.105 54.840 0.002 0.000 0.861 115 L CB 0.149 42.211 42.059 0.005 0.000 1.012 115 L HN 0.242 nan 8.230 nan 0.000 0.461 116 G N 1.360 110.159 108.800 -0.001 0.000 2.256 116 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.272 116 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.272 116 G C -0.225 174.676 174.900 0.001 0.000 1.076 116 G CA -0.065 45.035 45.100 0.000 0.000 0.882 116 G HN 0.216 nan 8.290 nan 0.000 0.497 117 L N -0.256 120.961 121.223 -0.011 0.000 2.334 117 L HA 0.586 4.925 4.340 -0.000 0.000 0.273 117 L C 0.402 177.225 176.870 -0.078 0.000 1.013 117 L CA -1.320 53.510 54.840 -0.017 0.000 0.816 117 L CB 1.305 43.364 42.059 -0.000 0.000 1.278 117 L HN 0.034 nan 8.230 nan 0.000 0.431 118 E N 1.169 121.283 120.200 -0.145 0.000 2.373 118 E HA 0.108 4.457 4.350 -0.000 0.000 0.263 118 E C -0.538 175.800 176.600 -0.436 0.000 1.073 118 E CA -0.206 55.977 56.400 -0.362 0.000 0.894 118 E CB 2.350 31.653 29.700 -0.661 0.000 1.008 118 E HN 0.231 nan 8.360 nan 0.000 0.420 119 V N 4.995 124.669 119.914 -0.399 0.000 2.204 119 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 119 V C -1.219 174.740 176.094 -0.225 0.000 1.106 119 V CA -0.496 61.656 62.300 -0.248 0.000 0.947 119 V CB -0.947 30.799 31.823 -0.129 0.000 1.164 119 V HN 0.396 nan 8.190 nan 0.000 0.461 120 Y N 3.380 123.691 120.300 0.017 0.000 2.425 120 Y HA 0.566 5.116 4.550 -0.000 0.000 0.331 120 Y C 0.904 176.732 175.900 -0.119 0.000 1.157 120 Y CA 0.233 58.352 58.100 0.031 0.000 1.372 120 Y CB 1.285 39.735 38.460 -0.017 0.000 1.253 120 Y HN 0.541 nan 8.280 nan 0.000 0.536 121 T N 3.864 118.358 114.554 -0.101 0.000 3.047 121 T HA 0.395 4.745 4.350 -0.000 0.000 0.340 121 T C -3.119 171.136 174.700 -0.742 0.000 1.421 121 T CA -1.979 59.861 62.100 -0.433 0.000 1.090 121 T CB 1.189 69.933 68.868 -0.208 0.000 1.292 121 T HN 0.204 nan 8.240 nan 0.000 0.480 122 P HA 0.313 nan 4.420 nan 0.000 0.256 122 P C -0.027 177.110 177.300 -0.271 0.000 1.173 122 P CA 0.088 62.633 63.100 -0.925 0.000 0.768 122 P CB 0.090 31.481 31.700 -0.515 0.000 0.758 127 D N 0.797 121.194 120.400 -0.004 0.000 2.389 127 D HA 0.154 4.794 4.640 -0.000 0.000 0.263 127 D C 1.293 177.612 176.300 0.031 0.000 1.255 127 D CA 0.779 54.786 54.000 0.013 0.000 0.914 127 D CB 1.183 41.996 40.800 0.023 0.000 1.116 127 D HN 0.287 nan 8.370 nan 0.000 0.502 128 A N 5.588 128.422 122.820 0.022 0.000 1.873 128 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 128 A C 2.004 179.645 177.584 0.096 0.000 1.193 128 A CA 1.782 53.848 52.037 0.049 0.000 0.629 128 A CB -0.393 18.636 19.000 0.049 0.000 0.826 128 A HN 0.708 nan 8.150 nan 0.000 0.447 129 K N -0.673 119.766 120.400 0.065 0.000 2.074 129 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 129 K C 2.162 178.785 176.600 0.038 0.000 1.048 129 K CA 1.699 58.018 56.287 0.053 0.000 0.926 129 K CB -0.198 32.324 32.500 0.038 0.000 0.713 129 K HN 0.747 nan 8.250 nan 0.000 0.444 130 E N 0.428 120.651 120.200 0.038 0.000 2.072 130 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 130 E C 0.691 177.288 176.600 -0.004 0.000 0.985 130 E CA 0.287 56.697 56.400 0.017 0.000 0.801 130 E CB -0.032 29.683 29.700 0.025 0.000 0.750 130 E HN 0.242 nan 8.360 nan 0.000 0.452 134 E N 1.819 121.893 120.200 -0.209 0.000 2.110 134 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 134 E C 1.659 178.076 176.600 -0.304 0.000 0.988 134 E CA 1.074 57.348 56.400 -0.210 0.000 0.804 134 E CB 0.117 29.690 29.700 -0.212 0.000 0.745 134 E HN 0.229 nan 8.360 nan 0.000 0.458 135 L N 0.575 121.486 121.223 -0.520 0.000 2.046 135 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 135 L C 2.570 179.252 176.870 -0.314 0.000 1.077 135 L CA 0.851 55.274 54.840 -0.694 0.000 0.747 135 L CB -0.437 41.106 42.059 -0.859 0.000 0.896 135 L HN 0.260 nan 8.230 nan 0.000 0.432 136 L N -0.339 120.771 121.223 -0.189 0.000 1.994 136 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 136 L C 2.243 179.089 176.870 -0.040 0.000 1.071 136 L CA 1.189 55.987 54.840 -0.069 0.000 0.745 136 L CB -0.799 41.227 42.059 -0.055 0.000 0.892 136 L HN 0.369 nan 8.230 nan 0.000 0.431 137 N N 0.400 119.068 118.700 -0.054 0.000 2.430 137 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 137 N C 1.733 177.237 175.510 -0.010 0.000 1.032 137 N CA 1.067 54.102 53.050 -0.025 0.000 0.893 137 N CB -0.138 38.336 38.487 -0.022 0.000 0.957 137 N HN 0.394 nan 8.380 nan 0.000 0.442 138 L N -0.717 120.496 121.223 -0.017 0.000 2.558 138 L HA 0.142 4.481 4.340 -0.000 0.000 0.225 138 L C 1.167 178.062 176.870 0.041 0.000 1.128 138 L CA 0.264 55.107 54.840 0.004 0.000 0.868 138 L CB -0.007 42.028 42.059 -0.040 0.000 1.006 138 L HN 0.216 nan 8.230 nan 0.000 0.454 139 G N -0.497 108.339 108.800 0.059 0.000 2.144 139 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.218 139 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.218 139 G C 0.128 175.033 174.900 0.009 0.000 0.988 139 G CA -0.654 44.452 45.100 0.009 0.000 0.659 139 G HN 0.153 nan 8.290 nan 0.000 0.522 140 F N 1.318 121.157 119.950 -0.185 0.000 2.495 140 F HA 0.365 4.891 4.527 -0.000 0.000 0.365 140 F C 1.257 176.967 175.800 -0.150 0.000 1.090 140 F CA 0.115 57.998 58.000 -0.196 0.000 1.235 140 F CB 0.773 39.669 39.000 -0.173 0.000 1.119 140 F HN -0.193 nan 8.300 nan 0.000 0.562 141 K N 6.009 126.370 120.400 -0.066 0.000 2.347 141 K HA 0.478 4.798 4.320 -0.000 0.000 0.262 141 K C -0.577 176.007 176.600 -0.027 0.000 1.052 141 K CA -0.216 56.042 56.287 -0.048 0.000 0.946 141 K CB 0.953 33.399 32.500 -0.090 0.000 1.220 141 K HN 0.559 nan 8.250 nan 0.000 0.450 145 V N 0.181 120.195 119.914 0.166 0.000 3.276 145 V HA 0.918 5.038 4.120 -0.000 0.000 0.319 145 V C 0.498 176.660 176.094 0.112 0.000 1.427 145 V CA 0.709 63.083 62.300 0.123 0.000 1.102 145 V CB 0.584 32.475 31.823 0.113 0.000 1.020 145 V HN 1.438 nan 8.190 nan 0.000 0.456 146 G N 0.074 108.958 108.800 0.140 0.000 2.655 146 G HA2 0.603 4.562 3.960 -0.000 0.000 0.296 146 G HA3 0.603 4.562 3.960 -0.000 0.000 0.296 146 G C -1.450 173.547 174.900 0.163 0.000 1.485 146 G CA 0.096 45.276 45.100 0.133 0.000 0.869 146 G HN 1.238 nan 8.290 nan 0.000 0.540 147 V N -1.914 118.083 119.914 0.137 0.000 2.888 147 V HA 0.929 5.049 4.120 -0.000 0.000 0.309 147 V C -0.128 176.019 176.094 0.088 0.000 1.114 147 V CA -0.446 61.930 62.300 0.126 0.000 0.940 147 V CB 1.809 33.687 31.823 0.092 0.000 1.021 147 V HN 1.402 nan 8.190 nan 0.000 0.426 148 S N 1.904 117.631 115.700 0.046 0.000 2.612 148 S HA 0.780 5.250 4.470 -0.000 0.000 0.203 148 S C -0.346 174.222 174.600 -0.054 0.000 0.965 148 S CA 0.436 58.624 58.200 -0.019 0.000 1.157 148 S CB -0.279 62.915 63.200 -0.011 0.000 1.526 148 S HN 2.004 nan 8.310 nan 0.000 0.423 149 A N 0.541 123.312 122.820 -0.081 0.000 2.498 149 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 149 A C -1.024 176.467 177.584 -0.154 0.000 1.075 149 A CA -0.510 51.486 52.037 -0.069 0.000 0.714 149 A CB 0.785 19.775 19.000 -0.016 0.000 1.299 149 A HN 0.464 nan 8.150 nan 0.000 0.407 150 Y N 0.852 121.145 120.300 -0.013 0.000 2.627 150 Y HA 0.350 4.899 4.550 -0.001 0.000 0.339 150 Y C 1.562 177.363 175.900 -0.166 0.000 1.137 150 Y CA 1.096 59.183 58.100 -0.023 0.000 1.361 150 Y CB 0.468 38.943 38.460 0.025 0.000 1.180 150 Y HN 0.779 nan 8.280 nan 0.000 0.512 151 G N -0.416 108.273 108.800 -0.185 0.000 4.399 151 G HA2 0.297 4.257 3.960 -0.000 0.000 0.268 151 G HA3 0.297 4.257 3.960 -0.000 0.000 0.268 151 G C -0.512 174.179 174.900 -0.348 0.000 1.038 151 G CA -0.166 44.616 45.100 -0.530 0.000 0.811 151 G HN 0.156 nan 8.290 nan 0.000 0.408 152 L N 2.714 123.810 121.223 -0.213 0.000 2.404 152 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 152 L C -0.977 175.914 176.870 0.035 0.000 0.980 152 L CA -1.141 53.558 54.840 -0.236 0.000 0.836 152 L CB 2.059 43.880 42.059 -0.397 0.000 1.238 152 L HN 0.169 nan 8.230 nan 0.000 0.408 153 D N 1.300 121.765 120.400 0.108 0.000 2.478 153 D HA 0.097 4.737 4.640 -0.000 0.000 0.263 153 D C 0.732 176.691 176.300 -0.569 0.000 1.153 153 D CA -0.525 53.351 54.000 -0.206 0.000 1.038 153 D CB 1.142 41.789 40.800 -0.255 0.000 1.120 153 D HN 0.579 nan 8.370 nan 0.000 0.564 154 E N -0.375 118.883 120.200 -1.571 0.000 2.267 154 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 154 E C 1.708 178.028 176.600 -0.467 0.000 0.998 154 E CA 1.646 57.395 56.400 -1.086 0.000 0.830 154 E CB -0.757 28.252 29.700 -1.152 0.000 0.751 154 E HN 0.403 nan 8.360 nan 0.000 0.491 155 S N -0.812 114.644 115.700 -0.406 0.000 2.474 155 S HA -0.133 4.336 4.470 -0.000 0.000 0.235 155 S C 1.448 175.877 174.600 -0.285 0.000 0.997 155 S CA 0.513 58.531 58.200 -0.304 0.000 0.949 155 S CB -0.757 62.252 63.200 -0.317 0.000 0.766 155 S HN 0.490 nan 8.310 nan 0.000 0.517 156 W N 1.661 122.812 121.300 -0.248 0.000 2.584 156 W HA 0.395 5.055 4.660 -0.000 0.000 0.264 156 W C 0.421 176.845 176.519 -0.158 0.000 1.264 156 W CA -0.455 56.772 57.345 -0.197 0.000 1.306 156 W CB -0.163 29.174 29.460 -0.206 0.000 1.110 156 W HN 0.178 nan 8.180 nan 0.000 0.606 157 L N 1.141 122.388 121.223 0.040 0.000 2.410 157 L HA 0.269 4.608 4.340 -0.000 0.000 0.273 157 L C 1.529 178.394 176.870 -0.008 0.000 1.144 157 L CA 0.826 55.680 54.840 0.024 0.000 0.863 157 L CB -0.074 41.983 42.059 -0.004 0.000 1.140 157 L HN 0.332 nan 8.230 nan 0.000 0.463 158 G N 2.266 111.079 108.800 0.021 0.000 2.179 158 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.260 158 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.260 158 G C 0.212 175.104 174.900 -0.012 0.000 0.977 158 G CA 0.179 45.285 45.100 0.010 0.000 0.641 158 G HN 0.621 nan 8.290 nan 0.000 0.533 159 R N 0.705 121.192 120.500 -0.022 0.000 2.297 159 R HA 0.690 5.029 4.340 -0.000 0.000 0.308 159 R C 0.536 176.828 176.300 -0.015 0.000 1.029 159 R CA -0.747 55.309 56.100 -0.072 0.000 0.929 159 R CB 0.183 30.374 30.300 -0.182 0.000 1.046 159 R HN 0.263 nan 8.270 nan 0.000 0.461 160 I N 5.031 125.583 120.570 -0.029 0.000 2.581 160 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 160 I C 0.010 176.128 176.117 0.001 0.000 1.047 160 I CA -0.640 60.662 61.300 0.002 0.000 1.374 160 I CB 0.968 38.965 38.000 -0.006 0.000 1.423 160 I HN 0.436 nan 8.210 nan 0.000 0.549 161 L N 5.534 126.776 121.223 0.031 0.000 2.288 161 L HA 0.250 4.590 4.340 -0.000 0.000 0.283 161 L C -0.651 176.233 176.870 0.024 0.000 1.072 161 L CA -0.594 54.272 54.840 0.043 0.000 0.862 161 L CB -0.031 42.067 42.059 0.065 0.000 1.245 161 L HN 0.640 nan 8.230 nan 0.000 0.432 162 D N -0.120 120.285 120.400 0.009 0.000 2.494 162 D HA 0.195 4.834 4.640 -0.000 0.000 0.259 162 D C 0.713 177.017 176.300 0.007 0.000 1.109 162 D CA -0.822 53.178 54.000 0.000 0.000 1.040 162 D CB 0.775 41.566 40.800 -0.014 0.000 1.175 162 D HN 0.250 nan 8.370 nan 0.000 0.584 163 E N -0.299 119.901 120.200 0.001 0.000 2.147 163 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 163 E C 1.762 178.370 176.600 0.013 0.000 1.005 163 E CA 1.648 58.051 56.400 0.006 0.000 0.810 163 E CB -0.140 29.559 29.700 -0.000 0.000 0.736 163 E HN 0.357 nan 8.360 nan 0.000 0.460 164 S N 0.524 116.225 115.700 0.003 0.000 2.368 164 S HA -0.135 4.334 4.470 -0.000 0.000 0.224 164 S C 2.118 176.729 174.600 0.020 0.000 1.029 164 S CA 0.928 59.128 58.200 0.001 0.000 0.988 164 S CB -0.135 63.050 63.200 -0.024 0.000 0.838 164 S HN 0.409 nan 8.310 nan 0.000 0.462 165 A N 1.230 124.063 122.820 0.021 0.000 1.969 165 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 165 A C 2.091 179.777 177.584 0.170 0.000 1.169 165 A CA 0.897 52.986 52.037 0.086 0.000 0.635 165 A CB -0.627 18.414 19.000 0.069 0.000 0.810 165 A HN 0.451 nan 8.150 nan 0.000 0.445 166 L N -0.878 120.404 121.223 0.098 0.000 2.017 166 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 166 L C 2.636 179.559 176.870 0.089 0.000 1.073 166 L CA 1.873 56.765 54.840 0.087 0.000 0.745 166 L CB -0.304 41.785 42.059 0.051 0.000 0.894 166 L HN 0.317 nan 8.230 nan 0.000 0.432 167 E N 0.410 120.653 120.200 0.072 0.000 2.070 167 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 167 E C 2.009 178.666 176.600 0.094 0.000 1.004 167 E CA 1.610 58.050 56.400 0.066 0.000 0.805 167 E CB -0.137 29.591 29.700 0.047 0.000 0.744 167 E HN 0.482 nan 8.360 nan 0.000 0.451 168 E N -0.216 120.063 120.200 0.131 0.000 2.118 168 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 168 E C 2.215 178.933 176.600 0.197 0.000 0.992 168 E CA 0.696 57.210 56.400 0.190 0.000 0.804 168 E CB -0.144 29.716 29.700 0.267 0.000 0.741 168 E HN 0.240 nan 8.360 nan 0.000 0.458 169 L N 0.606 121.926 121.223 0.162 0.000 2.056 169 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 169 L C 2.400 179.305 176.870 0.058 0.000 1.078 169 L CA 0.919 55.783 54.840 0.041 0.000 0.749 169 L CB -0.202 41.868 42.059 0.018 0.000 0.901 169 L HN 0.176 nan 8.230 nan 0.000 0.433 170 I N -0.796 119.818 120.570 0.072 0.000 2.226 170 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 170 I C 2.401 178.558 176.117 0.066 0.000 1.100 170 I CA 1.525 62.862 61.300 0.061 0.000 1.374 170 I CB -0.490 37.542 38.000 0.053 0.000 1.057 170 I HN 0.251 nan 8.210 nan 0.000 0.413 171 T N 1.346 115.948 114.554 0.081 0.000 2.833 171 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 171 T C 1.884 176.660 174.700 0.126 0.000 1.054 171 T CA 1.170 63.323 62.100 0.089 0.000 1.135 171 T CB -0.225 68.700 68.868 0.096 0.000 0.869 171 T HN 0.259 nan 8.240 nan 0.000 0.466 172 L N 1.011 122.324 121.223 0.150 0.000 2.240 172 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 172 L C 2.498 179.495 176.870 0.211 0.000 1.106 172 L CA 0.740 55.719 54.840 0.232 0.000 0.793 172 L CB -0.455 41.658 42.059 0.091 0.000 0.927 172 L HN 0.249 nan 8.230 nan 0.000 0.446 173 N N 0.755 119.516 118.700 0.101 0.000 2.135 173 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 173 N C 1.558 177.087 175.510 0.030 0.000 1.027 173 N CA 1.219 54.300 53.050 0.051 0.000 0.849 173 N CB 0.043 38.545 38.487 0.026 0.000 1.002 173 N HN 0.224 nan 8.380 nan 0.000 0.425 174 E N -0.680 119.537 120.200 0.028 0.000 2.515 174 E HA -0.068 4.282 4.350 -0.000 0.000 0.201 174 E C 1.036 177.617 176.600 -0.031 0.000 1.071 174 E CA 0.513 56.913 56.400 -0.000 0.000 0.880 174 E CB 0.209 29.912 29.700 0.006 0.000 0.828 174 E HN 0.451 nan 8.360 nan 0.000 0.540 175 K N -1.006 119.375 120.400 -0.033 0.000 2.431 175 K HA 0.101 4.420 4.320 -0.000 0.000 0.213 175 K C 0.876 177.306 176.600 -0.283 0.000 1.258 175 K CA 0.113 56.279 56.287 -0.201 0.000 0.845 175 K CB 0.198 32.520 32.500 -0.297 0.000 1.498 175 K HN -0.000 nan 8.250 nan 0.000 0.451 176 Y N 1.339 121.637 120.300 -0.003 0.000 2.466 176 Y HA 0.225 4.775 4.550 -0.000 0.000 0.272 176 Y C 0.002 175.884 175.900 -0.031 0.000 1.169 176 Y CA -0.235 57.864 58.100 -0.002 0.000 1.285 176 Y CB 0.349 38.823 38.460 0.024 0.000 1.078 176 Y HN -0.032 nan 8.280 nan 0.000 0.523 177 K N 0.437 120.876 120.400 0.066 0.000 3.071 177 K HA -0.150 4.170 4.320 -0.000 0.000 0.265 177 K C -0.773 175.767 176.600 -0.100 0.000 1.060 177 K CA 0.650 56.916 56.287 -0.035 0.000 0.767 177 K CB -1.801 30.663 32.500 -0.061 0.000 1.241 177 K HN 0.246 nan 8.250 nan 0.000 0.486 178 V N -0.102 119.797 119.914 -0.026 0.000 2.432 178 V HA 0.351 4.470 4.120 -0.000 0.000 0.271 178 V C 0.833 176.887 176.094 -0.066 0.000 1.046 178 V CA -0.806 61.465 62.300 -0.048 0.000 0.945 178 V CB 0.972 32.800 31.823 0.009 0.000 0.992 178 V HN 0.248 nan 8.190 nan 0.000 0.471 179 H N 3.931 123.007 119.070 0.010 0.000 3.167 179 H HA -0.002 4.554 4.556 -0.000 0.000 0.306 179 H C 1.441 176.794 175.328 0.040 0.000 0.965 179 H CA 1.034 57.075 56.048 -0.010 0.000 1.408 179 H CB 1.569 31.284 29.762 -0.078 0.000 1.406 179 H HN 0.889 nan 8.280 nan 0.000 0.576 180 V N 1.202 121.210 119.914 0.157 0.000 2.913 180 V HA -0.045 4.074 4.120 -0.000 0.000 0.260 180 V C 1.715 177.952 176.094 0.239 0.000 1.098 180 V CA 1.560 63.966 62.300 0.177 0.000 1.121 180 V CB -0.524 31.370 31.823 0.118 0.000 0.714 180 V HN 0.707 nan 8.190 nan 0.000 0.487 181 A N -0.318 122.576 122.820 0.123 0.000 2.465 181 A HA 0.585 4.905 4.320 -0.000 0.000 0.255 181 A C 1.914 179.308 177.584 -0.318 0.000 1.274 181 A CA 0.603 52.659 52.037 0.031 0.000 0.920 181 A CB -0.467 18.511 19.000 -0.037 0.000 1.033 181 A HN 1.573 nan 8.150 nan 0.000 0.516 182 G N 0.261 108.742 108.800 -0.533 0.000 2.186 182 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.266 182 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.266 182 G C -0.084 174.491 174.900 -0.541 0.000 0.982 182 G CA 0.492 44.964 45.100 -1.047 0.000 0.670 182 G HN 0.729 nan 8.290 nan 0.000 0.533 183 E N 0.109 120.062 120.200 -0.411 0.000 2.562 183 E HA 0.375 4.725 4.350 -0.000 0.000 0.241 183 E C 1.183 177.483 176.600 -0.500 0.000 1.136 183 E CA 0.761 56.887 56.400 -0.457 0.000 0.952 183 E CB -0.274 29.114 29.700 -0.520 0.000 0.975 183 E HN 1.446 nan 8.360 nan 0.000 0.494 184 G N 2.374 110.976 108.800 -0.329 0.000 2.245 184 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.130 184 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.130 184 G C 0.708 175.509 174.900 -0.163 0.000 1.040 184 G CA -0.236 44.722 45.100 -0.236 0.000 0.713 184 G HN 1.065 nan 8.290 nan 0.000 0.488 185 G N -0.591 108.102 108.800 -0.179 0.000 2.175 185 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 185 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 185 G C 1.170 176.005 174.900 -0.109 0.000 0.979 185 G CA 1.360 46.382 45.100 -0.130 0.000 0.663 185 G HN 0.760 nan 8.290 nan 0.000 0.533 186 E N -0.886 119.220 120.200 -0.156 0.000 2.070 186 E HA -0.060 4.290 4.350 -0.000 0.000 0.197 186 E C 1.126 177.748 176.600 0.037 0.000 1.004 186 E CA 1.877 58.233 56.400 -0.074 0.000 0.805 186 E CB -0.228 29.406 29.700 -0.109 0.000 0.744 186 E HN 1.164 nan 8.360 nan 0.000 0.451 187 F N -1.472 118.452 119.950 -0.043 0.000 2.703 187 F HA 0.512 5.039 4.527 -0.000 0.000 0.308 187 F C -0.879 174.920 175.800 -0.000 0.000 1.126 187 F CA -1.329 56.652 58.000 -0.032 0.000 0.959 187 F CB 1.126 40.086 39.000 -0.066 0.000 1.297 187 F HN -0.407 nan 8.300 nan 0.000 0.441 188 E N 1.367 121.728 120.200 0.270 0.000 2.222 188 E HA 0.598 4.947 4.350 -0.000 0.000 0.272 188 E C -0.494 176.283 176.600 0.295 0.000 0.982 188 E CA -0.529 55.986 56.400 0.192 0.000 0.842 188 E CB 2.033 31.809 29.700 0.127 0.000 1.144 188 E HN 0.830 nan 8.360 nan 0.000 0.397 189 T N -1.993 112.713 114.554 0.253 0.000 2.887 189 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 189 T C -1.012 173.871 174.700 0.306 0.000 1.087 189 T CA -0.829 61.438 62.100 0.280 0.000 1.009 189 T CB 1.094 70.132 68.868 0.282 0.000 1.203 189 T HN 0.275 nan 8.240 nan 0.000 0.518 190 F N 1.267 121.287 119.950 0.116 0.000 2.585 190 F HA 0.588 5.114 4.527 -0.000 0.000 0.319 190 F C -1.217 174.653 175.800 0.116 0.000 1.165 190 F CA -1.351 56.711 58.000 0.104 0.000 0.949 190 F CB 1.650 40.706 39.000 0.093 0.000 1.218 190 F HN 0.564 nan 8.300 nan 0.000 0.453 191 V N 8.071 127.705 119.914 -0.467 0.000 2.427 191 V HA 0.105 4.224 4.120 -0.000 0.000 0.268 191 V C 0.993 176.785 176.094 -0.504 0.000 1.046 191 V CA 0.115 62.197 62.300 -0.364 0.000 0.970 191 V CB 0.950 32.633 31.823 -0.233 0.000 1.001 191 V HN 0.864 nan 8.190 nan 0.000 0.476 192 L N 2.650 123.705 121.223 -0.279 0.000 2.307 192 L HA 0.301 4.641 4.340 -0.000 0.000 0.211 192 L C 0.705 177.543 176.870 -0.053 0.000 1.099 192 L CA 0.761 55.543 54.840 -0.096 0.000 0.816 192 L CB 0.090 42.144 42.059 -0.009 0.000 0.952 192 L HN 0.656 nan 8.230 nan 0.000 0.455 196 L N -0.352 120.914 121.223 0.071 0.000 2.341 196 L HA 0.246 4.585 4.340 -0.000 0.000 0.214 196 L C 1.103 178.128 176.870 0.258 0.000 1.115 196 L CA 0.238 55.179 54.840 0.169 0.000 0.820 196 L CB -0.312 41.874 42.059 0.211 0.000 0.944 196 L HN -0.051 nan 8.230 nan 0.000 0.452 197 F N 0.977 120.898 119.950 -0.047 0.000 2.563 197 F HA -0.050 4.477 4.527 -0.000 0.000 0.363 197 F C 1.539 177.316 175.800 -0.039 0.000 1.123 197 F CA -0.170 57.813 58.000 -0.027 0.000 1.307 197 F CB 0.758 39.732 39.000 -0.043 0.000 1.115 197 F HN -0.063 nan 8.300 nan 0.000 0.592 198 K N 2.490 122.957 120.400 0.111 0.000 2.308 198 K HA 0.053 4.372 4.320 -0.000 0.000 0.197 198 K C -0.780 175.627 176.600 -0.321 0.000 1.049 198 K CA 0.633 56.849 56.287 -0.118 0.000 0.991 198 K CB 0.348 32.744 32.500 -0.173 0.000 0.836 198 K HN 0.410 nan 8.250 nan 0.000 0.500 199 Y N 0.894 121.221 120.300 0.046 0.000 2.485 199 Y HA 0.313 4.863 4.550 -0.000 0.000 0.345 199 Y C 0.014 175.979 175.900 0.108 0.000 0.998 199 Y CA -1.211 56.917 58.100 0.046 0.000 1.059 199 Y CB 1.379 39.842 38.460 0.005 0.000 1.234 199 Y HN -0.290 nan 8.280 nan 0.000 0.461 200 K N 2.796 123.336 120.400 0.232 0.000 2.098 200 K HA 0.478 4.798 4.320 -0.000 0.000 0.261 200 K C -1.067 175.617 176.600 0.140 0.000 0.987 200 K CA -0.457 55.945 56.287 0.193 0.000 0.916 200 K CB 0.737 33.295 32.500 0.096 0.000 1.039 200 K HN 0.624 nan 8.250 nan 0.000 0.455 201 I N 3.823 124.475 120.570 0.136 0.000 2.353 201 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 201 I C -0.283 175.832 176.117 -0.004 0.000 0.992 201 I CA -0.752 60.592 61.300 0.074 0.000 1.268 201 I CB 1.442 39.550 38.000 0.180 0.000 1.387 201 I HN 0.278 nan 8.210 nan 0.000 0.478 202 V N 7.012 126.831 119.914 -0.159 0.000 2.487 202 V HA 0.335 4.454 4.120 -0.000 0.000 0.298 202 V C 0.002 176.038 176.094 -0.098 0.000 1.028 202 V CA -0.770 61.428 62.300 -0.170 0.000 0.860 202 V CB 2.387 34.005 31.823 -0.341 0.000 0.991 202 V HN 0.410 nan 8.190 nan 0.000 0.427 203 V N 4.614 124.535 119.914 0.013 0.000 2.368 203 V HA 0.254 4.374 4.120 -0.000 0.000 0.266 203 V C 0.706 176.833 176.094 0.055 0.000 1.045 203 V CA -0.167 62.161 62.300 0.047 0.000 0.899 203 V CB 1.010 32.872 31.823 0.064 0.000 1.006 203 V HN 0.911 nan 8.190 nan 0.000 0.470 204 D N 3.265 123.715 120.400 0.083 0.000 2.162 204 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 204 D C 0.804 177.135 176.300 0.051 0.000 0.964 204 D CA 0.913 54.967 54.000 0.091 0.000 0.847 204 D CB 0.753 41.631 40.800 0.130 0.000 0.988 204 D HN 0.491 nan 8.370 nan 0.000 0.480 205 K N 0.031 120.454 120.400 0.039 0.000 2.513 205 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 205 K C -1.966 174.639 176.600 0.010 0.000 0.939 205 K CA -0.592 55.707 56.287 0.020 0.000 0.793 205 K CB 2.516 35.024 32.500 0.015 0.000 1.241 205 K HN -0.048 nan 8.250 nan 0.000 0.431 206 A N 3.758 126.580 122.820 0.003 0.000 2.459 206 A HA 0.455 4.775 4.320 -0.000 0.000 0.296 206 A C -1.628 175.952 177.584 -0.007 0.000 1.039 206 A CA -0.804 51.231 52.037 -0.004 0.000 0.698 206 A CB 1.559 20.560 19.000 0.001 0.000 1.261 206 A HN 0.671 nan 8.150 nan 0.000 0.405 207 K N 1.775 122.169 120.400 -0.010 0.000 2.182 207 K HA 0.521 4.841 4.320 -0.000 0.000 0.262 207 K C -0.584 176.017 176.600 0.002 0.000 0.957 207 K CA -0.483 55.800 56.287 -0.007 0.000 0.842 207 K CB 0.943 33.435 32.500 -0.013 0.000 1.099 207 K HN 0.775 nan 8.250 nan 0.000 0.438 208 K N 1.713 122.119 120.400 0.011 0.000 2.324 208 K HA 0.435 4.755 4.320 -0.000 0.000 0.253 208 K C -1.365 175.270 176.600 0.059 0.000 0.932 208 K CA -0.990 55.313 56.287 0.027 0.000 0.799 208 K CB 2.129 34.633 32.500 0.007 0.000 1.154 208 K HN 0.249 nan 8.250 nan 0.000 0.425 209 V N 4.221 124.188 119.914 0.087 0.000 2.495 209 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 209 V C -1.916 174.315 176.094 0.228 0.000 1.031 209 V CA -0.413 61.960 62.300 0.122 0.000 0.871 209 V CB 1.003 32.874 31.823 0.080 0.000 0.988 209 V HN 0.884 nan 8.190 nan 0.000 0.432 210 W N 5.697 126.996 121.300 -0.002 0.000 2.839 210 W HA 0.627 5.286 4.660 -0.000 0.000 0.334 210 W C -0.367 176.146 176.519 -0.010 0.000 1.064 210 W CA -0.814 56.527 57.345 -0.006 0.000 1.236 210 W CB 1.165 30.624 29.460 -0.002 0.000 1.405 210 W HN 0.827 nan 8.180 nan 0.000 0.478 211 E N 4.256 124.225 120.200 -0.384 0.000 4.156 211 E HA -0.186 4.164 4.350 -0.000 0.000 0.158 211 E C -2.044 174.441 176.600 -0.193 0.000 1.861 211 E CA 0.119 56.250 56.400 -0.449 0.000 0.926 211 E CB -0.879 28.392 29.700 -0.715 0.000 1.062 211 E HN 0.292 nan 8.360 nan 0.000 0.347 215 S N 2.211 117.738 115.700 -0.288 0.000 3.716 215 S HA 0.450 4.919 4.470 -0.000 0.000 0.254 215 S C 0.170 174.571 174.600 -0.331 0.000 1.209 215 S CA -0.475 57.462 58.200 -0.438 0.000 1.026 215 S CB -0.796 62.084 63.200 -0.533 0.000 1.625 215 S HN 0.744 nan 8.310 nan 0.000 0.500 216 S N 1.795 117.372 115.700 -0.205 0.000 2.503 216 S HA 0.840 5.309 4.470 -0.000 0.000 0.301 216 S C 0.425 175.107 174.600 0.137 0.000 1.087 216 S CA -0.687 57.500 58.200 -0.023 0.000 1.042 216 S CB 1.801 64.986 63.200 -0.026 0.000 1.043 216 S HN 0.873 nan 8.310 nan 0.000 0.489 217 G N 0.947 109.923 108.800 0.294 0.000 2.511 217 G HA2 0.745 4.705 3.960 -0.000 0.000 0.318 217 G HA3 0.745 4.705 3.960 -0.000 0.000 0.318 217 G C -1.371 173.635 174.900 0.176 0.000 1.210 217 G CA -0.672 44.648 45.100 0.366 0.000 0.969 217 G HN 0.597 nan 8.290 nan 0.000 0.484 218 K N -0.045 120.439 120.400 0.139 0.000 2.557 218 K HA 0.476 4.796 4.320 -0.000 0.000 0.261 218 K C -2.063 174.576 176.600 0.064 0.000 0.932 218 K CA -0.789 55.552 56.287 0.089 0.000 0.829 218 K CB 2.410 34.953 32.500 0.072 0.000 1.358 218 K HN 0.360 nan 8.250 nan 0.000 0.430 219 L N 5.438 126.690 121.223 0.048 0.000 2.282 219 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 219 L C -1.112 175.760 176.870 0.003 0.000 1.033 219 L CA -0.266 54.589 54.840 0.026 0.000 0.807 219 L CB 1.191 43.269 42.059 0.030 0.000 1.209 219 L HN 0.585 nan 8.230 nan 0.000 0.423 220 I N 6.448 127.014 120.570 -0.007 0.000 2.359 220 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 220 I C -0.545 175.550 176.117 -0.037 0.000 1.018 220 I CA -0.663 60.621 61.300 -0.026 0.000 1.173 220 I CB 1.146 39.133 38.000 -0.023 0.000 1.326 220 I HN 0.464 nan 8.210 nan 0.000 0.462 221 I N 6.348 126.882 120.570 -0.061 0.000 2.533 221 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 221 I C 1.227 177.318 176.117 -0.044 0.000 1.109 221 I CA 0.790 62.057 61.300 -0.055 0.000 1.412 221 I CB 0.259 38.201 38.000 -0.097 0.000 1.396 221 I HN 0.592 nan 8.210 nan 0.000 0.543 222 E N 3.622 123.807 120.200 -0.025 0.000 2.330 222 E HA 0.184 4.533 4.350 -0.000 0.000 0.200 222 E C -0.100 176.498 176.600 -0.003 0.000 0.922 222 E CA 0.221 56.608 56.400 -0.021 0.000 0.935 222 E CB 0.499 30.185 29.700 -0.023 0.000 0.917 222 E HN 0.607 nan 8.360 nan 0.000 0.491 223 E N 0.174 120.382 120.200 0.013 0.000 2.256 223 E HA 0.672 5.022 4.350 -0.000 0.000 0.268 223 E C -1.431 175.208 176.600 0.065 0.000 0.877 223 E CA -0.661 55.763 56.400 0.040 0.000 0.757 223 E CB 2.320 32.047 29.700 0.045 0.000 1.183 223 E HN 0.113 nan 8.360 nan 0.000 0.418 224 A N 2.822 125.700 122.820 0.095 0.000 2.597 224 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 224 A C -1.634 176.045 177.584 0.158 0.000 1.057 224 A CA -0.831 51.267 52.037 0.102 0.000 0.674 224 A CB 1.562 20.599 19.000 0.062 0.000 1.278 224 A HN 0.754 nan 8.150 nan 0.000 0.416 225 H N -0.475 118.630 119.070 0.058 0.000 2.981 225 H HA 0.697 5.253 4.556 -0.000 0.000 0.327 225 H C -2.119 173.244 175.328 0.059 0.000 1.342 225 H CA -0.839 55.234 56.048 0.041 0.000 1.123 225 H CB 0.474 30.252 29.762 0.028 0.000 1.851 225 H HN 0.506 nan 8.280 nan 0.000 0.531 226 L N 0.774 122.045 121.223 0.080 0.000 2.379 226 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 226 L C 0.337 177.334 176.870 0.212 0.000 1.084 226 L CA -0.097 54.781 54.840 0.063 0.000 0.802 226 L CB 0.941 42.976 42.059 -0.041 0.000 1.175 226 L HN 0.607 nan 8.230 nan 0.000 0.448 227 E N 0.427 120.766 120.200 0.232 0.000 2.265 227 E HA 0.232 4.582 4.350 -0.000 0.000 0.262 227 E C -1.150 175.606 176.600 0.260 0.000 0.889 227 E CA -0.446 56.108 56.400 0.257 0.000 0.789 227 E CB 2.060 31.868 29.700 0.181 0.000 1.221 227 E HN 0.575 nan 8.360 nan 0.000 0.414 228 S N 2.683 118.546 115.700 0.272 0.000 2.554 228 S HA -0.022 4.447 4.470 -0.000 0.000 0.290 228 S C 0.107 174.695 174.600 -0.021 0.000 1.309 228 S CA 0.501 58.725 58.200 0.040 0.000 1.047 228 S CB 0.375 63.594 63.200 0.032 0.000 0.828 228 S HN 0.324 nan 8.310 nan 0.000 0.509 229 K N 1.867 122.198 120.400 -0.116 0.000 2.419 229 K HA 0.436 4.755 4.320 -0.000 0.000 0.246 229 K C -0.706 175.861 176.600 -0.055 0.000 1.037 229 K CA -0.895 55.356 56.287 -0.060 0.000 0.982 229 K CB 0.184 32.648 32.500 -0.062 0.000 1.283 229 K HN 0.390 nan 8.250 nan 0.000 0.500 230 L N 2.017 123.218 121.223 -0.036 0.000 2.534 230 L HA 0.084 4.423 4.340 -0.000 0.000 0.271 230 L C 0.302 177.150 176.870 -0.037 0.000 1.178 230 L CA 1.058 55.882 54.840 -0.028 0.000 0.907 230 L CB -0.599 41.449 42.059 -0.019 0.000 1.164 230 L HN 0.630 nan 8.230 nan 0.000 0.482 231 E N 0.000 120.180 120.200 -0.033 0.000 2.725 231 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 231 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 231 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440