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 1yns_1_A DATA FIRST_RESID 4 DATA SEQUENCE LSVPAEVTVI LLDIEGTTTP IAFVKDILFP YIEENVKEYL QTHWEEEECQ DATA SEQUENCE QDVSLLRKQA EEDAHLDGAV PIPAASGNGV DDLQQMIQAV VDNVCWQMSL DATA SEQUENCE DRKTTALKQL QGHMWRAAFT AGRMKAEFFA DVVPAVRKWR EAGMKVYIYS DATA SEQUENCE SGSVEAQKLL FGHSTEGDIL ELVDGHFDTK IGHKVESESY RKIADSIGCS DATA SEQUENCE TNNILFLTDV TREASAAEEA DVHVAVVVRP GNAGLTDDEK TYYSLITSFS DATA SEQUENCE ELYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.908 176.870 0.063 0.000 1.165 4 L CA 0.000 54.861 54.840 0.035 0.000 0.813 4 L CB 0.000 42.078 42.059 0.032 0.000 0.961 5 S N 1.081 116.812 115.700 0.052 0.000 2.420 5 S HA 0.702 5.170 4.470 -0.003 0.000 0.313 5 S C -0.188 174.376 174.600 -0.061 0.000 1.079 5 S CA -0.600 57.646 58.200 0.076 0.000 1.104 5 S CB 0.984 64.271 63.200 0.145 0.000 0.969 5 S HN 0.137 nan 8.310 nan 0.000 0.471 6 V N 5.624 125.451 119.914 -0.145 0.000 2.673 6 V HA 0.214 4.332 4.120 -0.003 0.000 0.303 6 V C -1.438 174.520 176.094 -0.228 0.000 1.046 6 V CA -1.301 60.865 62.300 -0.224 0.000 1.126 6 V CB -0.318 31.334 31.823 -0.286 0.000 0.934 6 V HN 0.796 nan 8.190 nan 0.000 0.487 7 P HA 0.109 nan 4.420 nan 0.000 0.269 7 P C 0.524 177.701 177.300 -0.206 0.000 1.209 7 P CA -0.057 62.883 63.100 -0.266 0.000 0.776 7 P CB 0.975 32.405 31.700 -0.449 0.000 0.876 8 A N 3.159 125.896 122.820 -0.138 0.000 2.024 8 A HA -0.217 4.102 4.320 -0.003 0.000 0.220 8 A C 1.904 179.435 177.584 -0.088 0.000 1.164 8 A CA 1.828 53.801 52.037 -0.106 0.000 0.643 8 A CB -1.041 17.917 19.000 -0.070 0.000 0.806 8 A HN 0.756 nan 8.150 nan 0.000 0.451 9 E N -0.320 119.834 120.200 -0.075 0.000 2.427 9 E HA 0.065 4.414 4.350 -0.003 0.000 0.196 9 E C -0.135 176.446 176.600 -0.030 0.000 1.028 9 E CA 0.318 56.699 56.400 -0.031 0.000 0.864 9 E CB -0.342 29.370 29.700 0.020 0.000 0.813 9 E HN 0.252 nan 8.360 nan 0.000 0.514 10 V N 2.559 122.424 119.914 -0.082 0.000 2.572 10 V HA 0.022 4.140 4.120 -0.003 0.000 0.291 10 V C 1.124 177.174 176.094 -0.073 0.000 1.039 10 V CA 0.928 63.185 62.300 -0.072 0.000 1.055 10 V CB 1.238 32.973 31.823 -0.146 0.000 0.969 10 V HN 0.482 nan 8.190 nan 0.000 0.482 11 T N 1.028 115.558 114.554 -0.039 0.000 3.016 11 T HA 0.315 4.664 4.350 -0.003 0.000 0.271 11 T C -0.099 174.600 174.700 -0.001 0.000 0.968 11 T CA -0.120 61.965 62.100 -0.026 0.000 0.891 11 T CB 0.400 69.265 68.868 -0.005 0.000 1.149 11 T HN 0.277 nan 8.240 nan 0.000 0.524 12 V N 2.597 122.510 119.914 -0.002 0.000 2.760 12 V HA 0.542 4.661 4.120 -0.003 0.000 0.309 12 V C -1.176 174.927 176.094 0.016 0.000 1.077 12 V CA -1.104 61.225 62.300 0.049 0.000 0.910 12 V CB 2.165 34.026 31.823 0.064 0.000 1.008 12 V HN 0.302 nan 8.190 nan 0.000 0.424 13 I N 5.128 125.723 120.570 0.042 0.000 2.355 13 I HA 0.418 4.586 4.170 -0.003 0.000 0.288 13 I C -0.483 175.740 176.117 0.176 0.000 0.999 13 I CA -0.522 60.774 61.300 -0.007 0.000 1.163 13 I CB 1.515 39.399 38.000 -0.194 0.000 1.316 13 I HN 0.446 nan 8.210 nan 0.000 0.454 14 L N 8.222 129.583 121.223 0.229 0.000 2.272 14 L HA 0.526 4.864 4.340 -0.003 0.000 0.289 14 L C -0.885 176.287 176.870 0.503 0.000 1.032 14 L CA -0.067 54.995 54.840 0.370 0.000 0.810 14 L CB 0.910 43.156 42.059 0.311 0.000 1.205 14 L HN 0.389 nan 8.230 nan 0.000 0.422 15 L N 4.328 125.844 121.223 0.488 0.000 2.313 15 L HA 0.458 4.796 4.340 -0.003 0.000 0.283 15 L C -0.374 176.813 176.870 0.529 0.000 1.013 15 L CA -0.857 54.273 54.840 0.484 0.000 0.816 15 L CB 1.714 44.073 42.059 0.501 0.000 1.236 15 L HN 0.584 nan 8.230 nan 0.000 0.419 16 D N 1.804 122.477 120.400 0.454 0.000 2.358 16 D HA 0.312 4.951 4.640 -0.003 0.000 0.244 16 D C 0.516 177.008 176.300 0.321 0.000 1.163 16 D CA 0.025 54.254 54.000 0.382 0.000 0.945 16 D CB 1.271 42.199 40.800 0.213 0.000 1.152 16 D HN 0.370 nan 8.370 nan 0.000 0.451 17 I N -0.388 120.332 120.570 0.250 0.000 3.904 17 I HA 0.102 4.270 4.170 -0.003 0.000 0.235 17 I C 0.793 176.973 176.117 0.105 0.000 1.062 17 I CA -0.349 61.060 61.300 0.181 0.000 1.574 17 I CB -0.356 37.749 38.000 0.174 0.000 1.503 17 I HN 0.474 nan 8.210 nan 0.000 0.463 18 E N 1.467 121.728 120.200 0.101 0.000 2.480 18 E HA 0.063 4.412 4.350 -0.003 0.000 0.258 18 E C 0.829 177.496 176.600 0.111 0.000 0.984 18 E CA 0.942 57.400 56.400 0.097 0.000 0.930 18 E CB 0.265 30.025 29.700 0.100 0.000 0.936 18 E HN 0.573 nan 8.360 nan 0.000 0.466 19 G N 3.283 112.171 108.800 0.147 0.000 2.184 19 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.264 19 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.264 19 G C 0.823 175.802 174.900 0.133 0.000 0.975 19 G CA 0.745 45.933 45.100 0.147 0.000 0.642 19 G HN 0.622 nan 8.290 nan 0.000 0.536 20 T N -0.877 113.783 114.554 0.177 0.000 3.238 20 T HA 0.182 4.530 4.350 -0.003 0.000 0.242 20 T C 2.418 177.262 174.700 0.240 0.000 0.980 20 T CA 2.145 64.361 62.100 0.194 0.000 1.235 20 T CB -0.234 68.763 68.868 0.216 0.000 1.069 20 T HN 0.774 nan 8.240 nan 0.000 0.407 21 T N 0.051 114.735 114.554 0.218 0.000 3.037 21 T HA 0.224 4.572 4.350 -0.003 0.000 0.252 21 T C 0.563 175.220 174.700 -0.072 0.000 1.073 21 T CA 0.178 62.327 62.100 0.081 0.000 1.091 21 T CB 0.052 68.963 68.868 0.072 0.000 0.935 21 T HN 0.183 nan 8.240 nan 0.000 0.488 22 T N 4.264 118.752 114.554 -0.110 0.000 2.881 22 T HA 0.526 4.875 4.350 -0.003 0.000 0.290 22 T C -3.049 171.570 174.700 -0.135 0.000 1.000 22 T CA -1.433 60.407 62.100 -0.433 0.000 0.978 22 T CB 2.389 70.921 68.868 -0.559 0.000 0.997 22 T HN 0.028 nan 8.240 nan 0.000 0.443 23 P HA 0.230 nan 4.420 nan 0.000 0.269 23 P C 0.773 178.122 177.300 0.083 0.000 1.209 23 P CA -0.233 62.854 63.100 -0.022 0.000 0.776 23 P CB 0.964 32.549 31.700 -0.192 0.000 0.876 24 I N 1.916 122.562 120.570 0.127 0.000 2.264 24 I HA -0.290 3.878 4.170 -0.003 0.000 0.248 24 I C 2.456 178.619 176.117 0.076 0.000 1.111 24 I CA 1.820 63.178 61.300 0.095 0.000 1.382 24 I CB -0.714 37.334 38.000 0.080 0.000 1.060 24 I HN 0.379 nan 8.210 nan 0.000 0.418 25 A N 0.856 123.720 122.820 0.074 0.000 1.940 25 A HA -0.288 4.031 4.320 -0.003 0.000 0.219 25 A C 2.218 179.833 177.584 0.052 0.000 1.176 25 A CA 1.734 53.805 52.037 0.057 0.000 0.631 25 A CB -0.961 18.072 19.000 0.056 0.000 0.814 25 A HN 0.498 nan 8.150 nan 0.000 0.446 26 F N 0.741 120.663 119.950 -0.048 0.000 2.113 26 F HA -0.128 4.398 4.527 -0.002 0.000 0.297 26 F C 2.171 177.962 175.800 -0.014 0.000 1.103 26 F CA 1.978 59.942 58.000 -0.060 0.000 1.248 26 F CB -0.442 38.475 39.000 -0.139 0.000 0.999 26 F HN 0.027 nan 8.300 nan 0.000 0.475 27 V N 1.077 120.904 119.914 -0.145 0.000 2.244 27 V HA -0.297 3.821 4.120 -0.003 0.000 0.244 27 V C 2.514 178.628 176.094 0.033 0.000 1.042 27 V CA 2.405 64.633 62.300 -0.120 0.000 1.006 27 V CB -0.922 30.972 31.823 0.118 0.000 0.641 27 V HN 0.346 nan 8.190 nan 0.000 0.446 28 K N -0.275 120.154 120.400 0.048 0.000 2.097 28 K HA -0.170 4.148 4.320 -0.003 0.000 0.205 28 K C 1.422 178.049 176.600 0.045 0.000 1.050 28 K CA 1.735 58.060 56.287 0.062 0.000 0.938 28 K CB -0.058 32.457 32.500 0.025 0.000 0.718 28 K HN 0.473 nan 8.250 nan 0.000 0.442 29 D N -0.567 119.830 120.400 -0.005 0.000 2.379 29 D HA 0.121 4.759 4.640 -0.003 0.000 0.208 29 D C 1.439 177.719 176.300 -0.033 0.000 1.065 29 D CA 0.365 54.363 54.000 -0.002 0.000 0.848 29 D CB 0.651 41.456 40.800 0.008 0.000 0.949 29 D HN 0.293 nan 8.370 nan 0.000 0.509 30 I N -0.687 119.795 120.570 -0.147 0.000 3.669 30 I HA -0.025 4.144 4.170 -0.003 0.000 0.255 30 I C 1.815 177.785 176.117 -0.245 0.000 1.144 30 I CA -0.145 61.038 61.300 -0.195 0.000 1.447 30 I CB 0.250 38.085 38.000 -0.275 0.000 1.622 30 I HN -0.158 nan 8.210 nan 0.000 0.435 31 L N 1.191 122.058 121.223 -0.594 0.000 1.990 31 L HA -0.192 4.146 4.340 -0.003 0.000 0.213 31 L C 2.253 179.064 176.870 -0.097 0.000 1.072 31 L CA 2.373 56.896 54.840 -0.528 0.000 0.755 31 L CB -0.551 40.988 42.059 -0.867 0.000 0.889 31 L HN 0.085 nan 8.230 nan 0.000 0.432 32 F N -0.757 119.256 119.950 0.105 0.000 2.187 32 F HA 0.021 4.547 4.527 -0.002 0.000 0.295 32 F C -0.316 175.581 175.800 0.161 0.000 1.091 32 F CA 1.032 59.174 58.000 0.237 0.000 1.308 32 F CB -1.862 37.223 39.000 0.142 0.000 1.030 32 F HN 0.144 nan 8.300 nan 0.000 0.487 33 P HA -0.229 nan 4.420 nan 0.000 0.219 33 P C 1.312 178.682 177.300 0.117 0.000 1.146 33 P CA 1.316 64.501 63.100 0.142 0.000 0.808 33 P CB -0.289 31.465 31.700 0.090 0.000 0.779 34 Y N 0.405 120.731 120.300 0.044 0.000 2.193 34 Y HA -0.243 4.306 4.550 -0.002 0.000 0.285 34 Y C 1.950 177.848 175.900 -0.003 0.000 1.166 34 Y CA 1.420 59.532 58.100 0.021 0.000 1.181 34 Y CB -0.691 37.791 38.460 0.037 0.000 0.976 34 Y HN -0.174 nan 8.280 nan 0.000 0.520 35 I N 0.756 121.379 120.570 0.090 0.000 2.142 35 I HA -0.295 3.874 4.170 -0.003 0.000 0.240 35 I C 2.222 178.263 176.117 -0.127 0.000 1.078 35 I CA 1.834 63.079 61.300 -0.091 0.000 1.343 35 I CB -1.445 36.493 38.000 -0.103 0.000 1.046 35 I HN 0.385 nan 8.210 nan 0.000 0.405 36 E N 0.631 120.803 120.200 -0.048 0.000 2.118 36 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 36 E C 1.984 178.534 176.600 -0.083 0.000 0.992 36 E CA 1.166 57.541 56.400 -0.041 0.000 0.804 36 E CB -0.124 29.577 29.700 0.002 0.000 0.741 36 E HN 0.583 nan 8.360 nan 0.000 0.458 37 E N 0.251 120.369 120.200 -0.137 0.000 2.208 37 E HA -0.045 4.304 4.350 -0.003 0.000 0.193 37 E C 1.356 177.825 176.600 -0.218 0.000 0.988 37 E CA 0.501 56.803 56.400 -0.163 0.000 0.828 37 E CB 0.109 29.702 29.700 -0.178 0.000 0.763 37 E HN 0.236 nan 8.360 nan 0.000 0.478 38 N N 0.145 118.650 118.700 -0.325 0.000 2.197 38 N HA -0.010 4.728 4.740 -0.003 0.000 0.201 38 N C 1.572 177.029 175.510 -0.088 0.000 1.148 38 N CA 0.099 52.988 53.050 -0.269 0.000 0.883 38 N CB 1.123 39.284 38.487 -0.542 0.000 1.012 38 N HN -0.026 nan 8.380 nan 0.000 0.507 39 V N 1.954 121.819 119.914 -0.081 0.000 2.343 39 V HA -0.230 3.889 4.120 -0.003 0.000 0.247 39 V C 2.457 178.609 176.094 0.095 0.000 1.051 39 V CA 1.929 64.235 62.300 0.010 0.000 1.036 39 V CB -0.233 31.578 31.823 -0.020 0.000 0.654 39 V HN 0.178 nan 8.190 nan 0.000 0.451 40 K N -0.272 120.154 120.400 0.042 0.000 2.002 40 K HA -0.258 4.060 4.320 -0.003 0.000 0.209 40 K C 2.273 178.901 176.600 0.047 0.000 1.048 40 K CA 2.123 58.434 56.287 0.040 0.000 0.930 40 K CB -0.387 32.114 32.500 0.000 0.000 0.714 40 K HN 0.683 nan 8.250 nan 0.000 0.438 41 E N -0.472 119.747 120.200 0.033 0.000 2.058 41 E HA -0.262 4.087 4.350 -0.003 0.000 0.194 41 E C 1.978 178.608 176.600 0.049 0.000 0.997 41 E CA 1.448 57.859 56.400 0.018 0.000 0.801 41 E CB -0.268 29.437 29.700 0.009 0.000 0.746 41 E HN 0.435 nan 8.360 nan 0.000 0.450 42 Y N 1.079 121.393 120.300 0.024 0.000 2.097 42 Y HA -0.229 4.319 4.550 -0.003 0.000 0.282 42 Y C 2.079 178.069 175.900 0.151 0.000 1.152 42 Y CA 1.872 60.049 58.100 0.128 0.000 1.136 42 Y CB -0.229 38.318 38.460 0.146 0.000 0.975 42 Y HN 0.033 nan 8.280 nan 0.000 0.498 43 L N -0.113 121.298 121.223 0.314 0.000 2.083 43 L HA -0.263 4.076 4.340 -0.003 0.000 0.209 43 L C 2.500 179.485 176.870 0.192 0.000 1.083 43 L CA 1.552 56.587 54.840 0.325 0.000 0.752 43 L CB -0.626 41.662 42.059 0.381 0.000 0.899 43 L HN 0.352 nan 8.230 nan 0.000 0.433 44 Q N -0.675 119.146 119.800 0.036 0.000 2.050 44 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 44 Q C 2.164 178.105 176.000 -0.098 0.000 0.980 44 Q CA 2.113 57.883 55.803 -0.055 0.000 0.840 44 Q CB -0.285 28.405 28.738 -0.080 0.000 0.898 44 Q HN 0.488 nan 8.270 nan 0.000 0.424 45 T N 0.071 114.479 114.554 -0.242 0.000 2.812 45 T HA -0.080 4.268 4.350 -0.003 0.000 0.264 45 T C 1.018 175.386 174.700 -0.553 0.000 1.042 45 T CA 1.036 62.857 62.100 -0.465 0.000 1.140 45 T CB -0.057 68.359 68.868 -0.754 0.000 0.870 45 T HN 0.351 nan 8.240 nan 0.000 0.445 46 H N -1.154 117.830 119.070 -0.143 0.000 2.505 46 H HA 0.164 4.718 4.556 -0.003 0.000 0.286 46 H C 1.308 176.625 175.328 -0.019 0.000 1.072 46 H CA -0.706 55.247 56.048 -0.159 0.000 1.141 46 H CB -0.254 29.251 29.762 -0.428 0.000 1.550 46 H HN 0.444 nan 8.280 nan 0.000 0.547 47 W N 2.518 123.784 121.300 -0.057 0.000 2.325 47 W HA -0.179 4.479 4.660 -0.003 0.000 0.299 47 W C 0.919 177.438 176.519 0.000 0.000 1.215 47 W CA 1.313 58.650 57.345 -0.013 0.000 1.244 47 W CB 0.362 29.807 29.460 -0.024 0.000 1.140 47 W HN 0.198 nan 8.180 nan 0.000 0.523 48 E N 0.486 120.763 120.200 0.128 0.000 2.347 48 E HA -0.077 4.271 4.350 -0.003 0.000 0.196 48 E C 0.278 176.858 176.600 -0.034 0.000 1.008 48 E CA 0.690 57.111 56.400 0.036 0.000 0.852 48 E CB -0.470 29.273 29.700 0.073 0.000 0.783 48 E HN 0.448 nan 8.360 nan 0.000 0.505 49 E N 1.223 121.405 120.200 -0.030 0.000 2.414 49 E HA -0.045 4.304 4.350 -0.003 0.000 0.263 49 E C 0.748 177.293 176.600 -0.091 0.000 1.000 49 E CA 0.018 56.389 56.400 -0.048 0.000 0.914 49 E CB 0.625 30.300 29.700 -0.042 0.000 0.948 49 E HN 0.160 nan 8.360 nan 0.000 0.444 50 E N 2.378 122.533 120.200 -0.075 0.000 2.085 50 E HA -0.269 4.080 4.350 -0.003 0.000 0.194 50 E C 1.766 178.314 176.600 -0.086 0.000 0.994 50 E CA 1.190 57.542 56.400 -0.079 0.000 0.801 50 E CB 0.128 29.794 29.700 -0.056 0.000 0.743 50 E HN 0.545 nan 8.360 nan 0.000 0.453 51 E N 0.045 120.192 120.200 -0.088 0.000 2.106 51 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 51 E C 2.141 178.712 176.600 -0.049 0.000 0.984 51 E CA 1.036 57.381 56.400 -0.093 0.000 0.806 51 E CB -0.097 29.491 29.700 -0.186 0.000 0.750 51 E HN 0.262 nan 8.360 nan 0.000 0.458 52 C N 0.975 120.239 119.300 -0.059 0.000 2.446 52 C HA -0.074 4.385 4.460 -0.003 0.000 0.277 52 C C 2.655 177.532 174.990 -0.188 0.000 1.275 52 C CA 1.086 60.078 59.018 -0.043 0.000 1.727 52 C CB -0.839 26.872 27.740 -0.048 0.000 2.010 52 C HN 0.510 nan 8.230 nan 0.000 0.486 53 Q N -0.225 119.415 119.800 -0.266 0.000 2.124 53 Q HA -0.245 4.093 4.340 -0.003 0.000 0.202 53 Q C 2.264 178.155 176.000 -0.182 0.000 0.977 53 Q CA 1.745 57.349 55.803 -0.331 0.000 0.850 53 Q CB -0.266 28.309 28.738 -0.272 0.000 0.901 53 Q HN 0.760 nan 8.270 nan 0.000 0.429 54 Q N 0.430 120.170 119.800 -0.100 0.000 2.119 54 Q HA -0.154 4.184 4.340 -0.003 0.000 0.201 54 Q C 1.494 177.486 176.000 -0.013 0.000 0.972 54 Q CA 1.095 56.873 55.803 -0.041 0.000 0.847 54 Q CB 0.065 28.796 28.738 -0.012 0.000 0.903 54 Q HN 0.370 nan 8.270 nan 0.000 0.433 55 D N 0.275 120.681 120.400 0.010 0.000 2.097 55 D HA -0.119 4.519 4.640 -0.003 0.000 0.195 55 D C 2.011 178.316 176.300 0.008 0.000 0.989 55 D CA 0.960 54.986 54.000 0.043 0.000 0.827 55 D CB -0.172 40.695 40.800 0.112 0.000 0.966 55 D HN 0.033 nan 8.370 nan 0.000 0.456 56 V N 0.820 120.708 119.914 -0.044 0.000 2.490 56 V HA -0.195 3.923 4.120 -0.003 0.000 0.250 56 V C 2.473 178.560 176.094 -0.011 0.000 1.061 56 V CA 1.456 63.735 62.300 -0.035 0.000 1.064 56 V CB -0.446 31.271 31.823 -0.177 0.000 0.670 56 V HN 0.127 nan 8.190 nan 0.000 0.461 57 S N -0.079 115.599 115.700 -0.036 0.000 2.356 57 S HA -0.125 4.343 4.470 -0.003 0.000 0.223 57 S C 1.925 176.534 174.600 0.014 0.000 1.032 57 S CA 1.475 59.668 58.200 -0.010 0.000 1.005 57 S CB -0.328 62.858 63.200 -0.022 0.000 0.867 57 S HN 0.456 nan 8.310 nan 0.000 0.449 58 L N 0.879 122.111 121.223 0.015 0.000 2.046 58 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 58 L C 2.191 179.084 176.870 0.037 0.000 1.077 58 L CA 1.144 55.999 54.840 0.026 0.000 0.747 58 L CB -0.478 41.595 42.059 0.023 0.000 0.896 58 L HN 0.315 nan 8.230 nan 0.000 0.432 59 L N -0.738 120.510 121.223 0.041 0.000 2.131 59 L HA -0.218 4.121 4.340 -0.003 0.000 0.210 59 L C 2.745 179.657 176.870 0.071 0.000 1.092 59 L CA 1.025 55.901 54.840 0.060 0.000 0.759 59 L CB -0.452 41.648 42.059 0.069 0.000 0.903 59 L HN 0.250 nan 8.230 nan 0.000 0.435 60 R N 0.533 121.071 120.500 0.063 0.000 2.075 60 R HA -0.149 4.189 4.340 -0.003 0.000 0.232 60 R C 2.283 178.619 176.300 0.059 0.000 1.126 60 R CA 1.273 57.412 56.100 0.064 0.000 0.963 60 R CB 0.025 30.360 30.300 0.058 0.000 0.858 60 R HN 0.237 nan 8.270 nan 0.000 0.435 61 K N 0.034 120.465 120.400 0.051 0.000 2.032 61 K HA -0.236 4.082 4.320 -0.003 0.000 0.209 61 K C 2.210 178.848 176.600 0.064 0.000 1.048 61 K CA 1.755 58.073 56.287 0.050 0.000 0.927 61 K CB -0.155 32.370 32.500 0.042 0.000 0.712 61 K HN 0.101 nan 8.250 nan 0.000 0.441 62 Q N 0.990 120.831 119.800 0.069 0.000 2.084 62 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 62 Q C 1.851 177.918 176.000 0.111 0.000 0.978 62 Q CA 1.939 57.794 55.803 0.086 0.000 0.844 62 Q CB -0.327 28.460 28.738 0.082 0.000 0.898 62 Q HN 0.313 nan 8.270 nan 0.000 0.426 63 A N 0.284 123.168 122.820 0.105 0.000 1.940 63 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 63 A C 1.916 179.548 177.584 0.081 0.000 1.176 63 A CA 1.724 53.824 52.037 0.104 0.000 0.631 63 A CB -0.564 18.485 19.000 0.081 0.000 0.814 63 A HN 0.572 nan 8.150 nan 0.000 0.446 64 E N -0.424 119.821 120.200 0.075 0.000 2.106 64 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 64 E C 1.914 178.575 176.600 0.101 0.000 0.984 64 E CA 1.202 57.644 56.400 0.071 0.000 0.806 64 E CB -0.149 29.586 29.700 0.058 0.000 0.750 64 E HN 0.727 nan 8.360 nan 0.000 0.458 65 E N 0.554 120.823 120.200 0.115 0.000 2.208 65 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 65 E C 0.904 177.656 176.600 0.252 0.000 0.988 65 E CA 0.701 57.194 56.400 0.155 0.000 0.828 65 E CB 0.153 29.929 29.700 0.126 0.000 0.763 65 E HN 0.206 nan 8.360 nan 0.000 0.478 66 D N -0.019 120.490 120.400 0.182 0.000 2.349 66 D HA 0.081 4.719 4.640 -0.003 0.000 0.214 66 D C 1.522 177.813 176.300 -0.015 0.000 1.063 66 D CA 0.205 54.268 54.000 0.106 0.000 0.847 66 D CB 0.249 41.188 40.800 0.232 0.000 0.933 66 D HN 0.073 nan 8.370 nan 0.000 0.513 67 A N 1.653 124.519 122.820 0.078 0.000 2.042 67 A HA -0.249 4.069 4.320 -0.003 0.000 0.222 67 A C 1.888 179.483 177.584 0.018 0.000 1.167 67 A CA 1.556 53.609 52.037 0.026 0.000 0.649 67 A CB -0.948 18.089 19.000 0.062 0.000 0.809 67 A HN 0.466 nan 8.150 nan 0.000 0.457 68 H N -1.107 117.975 119.070 0.020 0.000 2.502 68 H HA 0.219 4.773 4.556 -0.003 0.000 0.283 68 H C 0.551 175.896 175.328 0.030 0.000 1.015 68 H CA 0.142 56.202 56.048 0.020 0.000 1.298 68 H CB -0.825 28.954 29.762 0.029 0.000 1.411 68 H HN 0.390 nan 8.280 nan 0.000 0.556 69 L N 2.567 123.489 121.223 -0.503 0.000 2.453 69 L HA 0.006 4.344 4.340 -0.003 0.000 0.272 69 L C 0.386 177.194 176.870 -0.103 0.000 1.182 69 L CA -0.241 54.450 54.840 -0.248 0.000 0.858 69 L CB 0.428 42.424 42.059 -0.105 0.000 1.120 69 L HN 0.098 nan 8.230 nan 0.000 0.474 70 D N 2.100 122.484 120.400 -0.026 0.000 2.417 70 D HA 0.281 4.919 4.640 -0.003 0.000 0.250 70 D C 1.018 177.296 176.300 -0.036 0.000 1.166 70 D CA 1.179 55.162 54.000 -0.028 0.000 0.881 70 D CB 1.006 41.812 40.800 0.010 0.000 1.164 70 D HN 0.710 nan 8.370 nan 0.000 0.467 71 G N 2.419 111.130 108.800 -0.148 0.000 2.176 71 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.253 71 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.253 71 G C 0.510 174.932 174.900 -0.797 0.000 0.979 71 G CA 0.286 45.228 45.100 -0.263 0.000 0.641 71 G HN 0.972 nan 8.290 nan 0.000 0.530 72 A N -0.100 122.233 122.820 -0.811 0.000 2.511 72 A HA 0.559 4.878 4.320 -0.003 0.000 0.242 72 A C 0.625 177.645 177.584 -0.941 0.000 1.069 72 A CA 0.720 51.940 52.037 -1.362 0.000 0.763 72 A CB 0.671 19.292 19.000 -0.633 0.000 1.001 72 A HN 1.208 nan 8.150 nan 0.000 0.498 73 V N 6.041 125.385 119.914 -0.949 0.000 2.370 73 V HA 0.364 4.482 4.120 -0.003 0.000 0.279 73 V C -1.774 174.197 176.094 -0.204 0.000 1.029 73 V CA -1.151 60.901 62.300 -0.413 0.000 0.870 73 V CB 1.164 32.846 31.823 -0.236 0.000 0.984 73 V HN 0.908 nan 8.190 nan 0.000 0.451 74 P HA 0.447 nan 4.420 nan 0.000 0.279 74 P C -0.657 176.634 177.300 -0.015 0.000 1.252 74 P CA -0.395 62.668 63.100 -0.062 0.000 0.811 74 P CB 1.729 33.394 31.700 -0.059 0.000 1.035 75 I N 2.169 122.749 120.570 0.018 0.000 2.778 75 I HA 0.227 4.395 4.170 -0.003 0.000 0.285 75 I C -2.180 173.963 176.117 0.044 0.000 1.236 75 I CA -2.147 59.180 61.300 0.045 0.000 1.089 75 I CB 0.764 38.809 38.000 0.075 0.000 1.601 75 I HN 0.091 nan 8.210 nan 0.000 0.573 76 P HA 0.035 nan 4.420 nan 0.000 0.268 76 P C 0.060 177.384 177.300 0.040 0.000 1.208 76 P CA -0.165 62.949 63.100 0.024 0.000 0.777 76 P CB 0.615 32.321 31.700 0.009 0.000 0.875 77 A N 2.249 125.090 122.820 0.036 0.000 2.511 77 A HA 0.437 4.755 4.320 -0.003 0.000 0.242 77 A C 0.743 178.352 177.584 0.042 0.000 1.069 77 A CA 0.075 52.139 52.037 0.045 0.000 0.763 77 A CB -0.628 18.393 19.000 0.035 0.000 1.001 77 A HN 0.670 nan 8.150 nan 0.000 0.498 78 A N 2.171 125.026 122.820 0.058 0.000 2.577 78 A HA 0.329 4.647 4.320 -0.003 0.000 0.233 78 A C 1.476 179.075 177.584 0.025 0.000 1.076 78 A CA 0.541 52.605 52.037 0.045 0.000 0.767 78 A CB -0.138 18.903 19.000 0.068 0.000 1.017 78 A HN 1.846 nan 8.150 nan 0.000 0.511 79 S N 0.375 116.081 115.700 0.009 0.000 2.503 79 S HA 0.481 4.949 4.470 -0.003 0.000 0.217 79 S C 0.877 175.479 174.600 0.004 0.000 0.999 79 S CA 0.475 58.678 58.200 0.003 0.000 0.914 79 S CB -0.150 63.046 63.200 -0.007 0.000 0.782 79 S HN 2.012 nan 8.310 nan 0.000 0.520 80 G N 1.899 110.703 108.800 0.007 0.000 2.428 80 G HA2 0.376 4.334 3.960 -0.003 0.000 0.305 80 G HA3 0.376 4.334 3.960 -0.003 0.000 0.305 80 G C -1.112 173.797 174.900 0.014 0.000 1.260 80 G CA -0.376 44.729 45.100 0.009 0.000 0.853 80 G HN 0.312 nan 8.290 nan 0.000 0.480 81 N N -0.833 117.874 118.700 0.013 0.000 2.291 81 N HA 0.396 5.135 4.740 -0.003 0.000 0.244 81 N C 0.699 176.208 175.510 -0.002 0.000 1.216 81 N CA -0.047 53.015 53.050 0.020 0.000 0.879 81 N CB 1.306 39.817 38.487 0.040 0.000 1.167 81 N HN 0.734 nan 8.380 nan 0.000 0.515 82 G N 0.200 108.989 108.800 -0.019 0.000 2.562 82 G HA2 0.258 4.216 3.960 -0.003 0.000 0.275 82 G HA3 0.258 4.216 3.960 -0.003 0.000 0.275 82 G C 1.223 176.089 174.900 -0.057 0.000 1.196 82 G CA -0.400 44.682 45.100 -0.030 0.000 0.908 82 G HN 0.165 nan 8.290 nan 0.000 0.524 83 V N -1.248 118.630 119.914 -0.060 0.000 2.594 83 V HA -0.114 4.005 4.120 -0.003 0.000 0.253 83 V C 2.081 178.117 176.094 -0.098 0.000 1.069 83 V CA 2.257 64.504 62.300 -0.087 0.000 1.082 83 V CB -0.674 31.107 31.823 -0.071 0.000 0.680 83 V HN 0.700 nan 8.190 nan 0.000 0.469 84 D N 0.326 120.682 120.400 -0.074 0.000 2.123 84 D HA -0.208 4.430 4.640 -0.003 0.000 0.200 84 D C 1.677 177.929 176.300 -0.081 0.000 0.976 84 D CA 1.644 55.602 54.000 -0.070 0.000 0.831 84 D CB -0.694 40.076 40.800 -0.050 0.000 0.974 84 D HN 0.454 nan 8.370 nan 0.000 0.469 85 D N 0.428 120.784 120.400 -0.074 0.000 2.117 85 D HA -0.113 4.525 4.640 -0.003 0.000 0.197 85 D C 2.245 178.471 176.300 -0.123 0.000 0.987 85 D CA 0.469 54.425 54.000 -0.073 0.000 0.829 85 D CB -0.160 40.613 40.800 -0.045 0.000 0.961 85 D HN 0.167 nan 8.370 nan 0.000 0.460 86 L N 1.163 122.280 121.223 -0.177 0.000 2.083 86 L HA -0.162 4.177 4.340 -0.003 0.000 0.209 86 L C 2.331 178.994 176.870 -0.345 0.000 1.083 86 L CA 1.641 56.279 54.840 -0.337 0.000 0.752 86 L CB -0.688 41.130 42.059 -0.401 0.000 0.899 86 L HN -0.040 nan 8.230 nan 0.000 0.433 87 Q N -1.025 118.639 119.800 -0.227 0.000 2.084 87 Q HA -0.269 4.070 4.340 -0.003 0.000 0.202 87 Q C 2.189 178.098 176.000 -0.151 0.000 0.978 87 Q CA 2.035 57.728 55.803 -0.183 0.000 0.844 87 Q CB -0.099 28.565 28.738 -0.124 0.000 0.898 87 Q HN 0.677 nan 8.270 nan 0.000 0.426 88 Q N -0.269 119.457 119.800 -0.123 0.000 2.079 88 Q HA -0.191 4.148 4.340 -0.003 0.000 0.200 88 Q C 2.060 178.008 176.000 -0.087 0.000 0.974 88 Q CA 1.608 57.359 55.803 -0.086 0.000 0.840 88 Q CB -0.116 28.584 28.738 -0.064 0.000 0.898 88 Q HN 0.368 nan 8.270 nan 0.000 0.430 89 M N 0.706 120.233 119.600 -0.122 0.000 2.065 89 M HA -0.181 4.298 4.480 -0.003 0.000 0.259 89 M C 1.781 178.022 176.300 -0.098 0.000 1.069 89 M CA 1.574 56.819 55.300 -0.092 0.000 1.110 89 M CB -0.277 32.244 32.600 -0.131 0.000 1.328 89 M HN 0.113 nan 8.290 nan 0.000 0.405 90 I N 0.227 120.653 120.570 -0.240 0.000 2.151 90 I HA -0.313 3.856 4.170 -0.003 0.000 0.243 90 I C 2.468 178.560 176.117 -0.041 0.000 1.080 90 I CA 1.745 62.948 61.300 -0.161 0.000 1.339 90 I CB -1.647 36.211 38.000 -0.236 0.000 1.039 90 I HN 0.475 nan 8.210 nan 0.000 0.409 91 Q N 1.046 120.811 119.800 -0.057 0.000 2.096 91 Q HA -0.148 4.190 4.340 -0.003 0.000 0.204 91 Q C 2.245 178.245 176.000 0.000 0.000 0.982 91 Q CA 2.401 58.189 55.803 -0.026 0.000 0.850 91 Q CB -0.375 28.340 28.738 -0.037 0.000 0.901 91 Q HN 0.487 nan 8.270 nan 0.000 0.422 92 A N -0.734 122.087 122.820 0.001 0.000 1.877 92 A HA -0.147 4.172 4.320 -0.003 0.000 0.216 92 A C 2.272 179.888 177.584 0.054 0.000 1.186 92 A CA 1.763 53.811 52.037 0.019 0.000 0.620 92 A CB -0.883 18.129 19.000 0.019 0.000 0.822 92 A HN 0.273 nan 8.150 nan 0.000 0.443 93 V N -0.383 119.582 119.914 0.084 0.000 2.343 93 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 93 V C 2.560 178.714 176.094 0.101 0.000 1.051 93 V CA 1.907 64.280 62.300 0.122 0.000 1.036 93 V CB -0.893 31.049 31.823 0.198 0.000 0.654 93 V HN 0.365 nan 8.190 nan 0.000 0.451 94 V N 0.382 120.344 119.914 0.078 0.000 2.287 94 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 94 V C 2.332 178.465 176.094 0.064 0.000 1.053 94 V CA 2.326 64.662 62.300 0.061 0.000 1.027 94 V CB -0.746 31.099 31.823 0.036 0.000 0.646 94 V HN 0.551 nan 8.190 nan 0.000 0.447 95 D N -0.129 120.306 120.400 0.058 0.000 2.144 95 D HA -0.178 4.460 4.640 -0.003 0.000 0.199 95 D C 2.033 178.409 176.300 0.126 0.000 0.984 95 D CA 1.736 55.776 54.000 0.067 0.000 0.834 95 D CB -0.468 40.349 40.800 0.028 0.000 0.955 95 D HN 0.543 nan 8.370 nan 0.000 0.465 96 N N 0.155 118.931 118.700 0.127 0.000 2.142 96 N HA -0.130 4.608 4.740 -0.003 0.000 0.186 96 N C 1.716 177.373 175.510 0.245 0.000 1.023 96 N CA 0.942 54.120 53.050 0.214 0.000 0.852 96 N CB -0.007 38.577 38.487 0.162 0.000 0.998 96 N HN -0.097 nan 8.380 nan 0.000 0.424 97 V N -0.010 119.989 119.914 0.142 0.000 2.295 97 V HA -0.304 3.814 4.120 -0.003 0.000 0.246 97 V C 2.432 178.573 176.094 0.078 0.000 1.049 97 V CA 1.622 63.974 62.300 0.086 0.000 1.024 97 V CB -0.663 31.186 31.823 0.044 0.000 0.648 97 V HN 0.572 nan 8.190 nan 0.000 0.447 98 C N -1.219 118.137 119.300 0.094 0.000 2.425 98 C HA -0.181 4.277 4.460 -0.003 0.000 0.277 98 C C 2.441 177.500 174.990 0.114 0.000 1.280 98 C CA 0.540 59.606 59.018 0.081 0.000 1.744 98 C CB -1.229 26.556 27.740 0.076 0.000 1.989 98 C HN 0.874 nan 8.230 nan 0.000 0.491 99 W N 1.615 122.912 121.300 -0.005 0.000 2.354 99 W HA -0.166 4.492 4.660 -0.003 0.000 0.315 99 W C 2.433 178.946 176.519 -0.010 0.000 1.206 99 W CA 1.553 58.892 57.345 -0.009 0.000 1.290 99 W CB -0.755 28.698 29.460 -0.011 0.000 1.152 99 W HN 0.375 nan 8.180 nan 0.000 0.489 100 Q N -0.303 119.348 119.800 -0.247 0.000 2.135 100 Q HA -0.250 4.088 4.340 -0.003 0.000 0.204 100 Q C 2.291 178.100 176.000 -0.318 0.000 0.981 100 Q CA 2.117 57.633 55.803 -0.477 0.000 0.856 100 Q CB -0.528 28.088 28.738 -0.204 0.000 0.902 100 Q HN 0.432 nan 8.270 nan 0.000 0.425 101 M N 0.215 119.721 119.600 -0.156 0.000 2.254 101 M HA -0.116 4.362 4.480 -0.003 0.000 0.265 101 M C 2.467 178.692 176.300 -0.126 0.000 1.066 101 M CA 1.300 56.537 55.300 -0.105 0.000 1.123 101 M CB -0.144 32.447 32.600 -0.015 0.000 1.388 101 M HN 0.214 nan 8.290 nan 0.000 0.425 102 S N 1.142 116.766 115.700 -0.126 0.000 2.368 102 S HA -0.110 4.358 4.470 -0.003 0.000 0.225 102 S C 1.731 176.243 174.600 -0.147 0.000 1.030 102 S CA 1.075 59.218 58.200 -0.095 0.000 0.999 102 S CB -0.844 62.338 63.200 -0.029 0.000 0.844 102 S HN 0.525 nan 8.310 nan 0.000 0.459 103 L N 0.490 121.564 121.223 -0.249 0.000 2.341 103 L HA 0.230 4.569 4.340 -0.003 0.000 0.214 103 L C 0.396 177.141 176.870 -0.208 0.000 1.115 103 L CA 0.755 55.454 54.840 -0.235 0.000 0.820 103 L CB -0.685 41.161 42.059 -0.355 0.000 0.944 103 L HN 0.261 nan 8.230 nan 0.000 0.452 104 D N -0.235 120.037 120.400 -0.213 0.000 3.114 104 D HA -0.111 4.528 4.640 -0.003 0.000 0.211 104 D C 0.120 176.317 176.300 -0.172 0.000 1.065 104 D CA 0.208 54.102 54.000 -0.177 0.000 0.886 104 D CB -0.515 40.193 40.800 -0.154 0.000 1.075 104 D HN 0.110 nan 8.370 nan 0.000 0.445 105 R N 1.308 121.685 120.500 -0.206 0.000 2.387 105 R HA 0.148 4.486 4.340 -0.003 0.000 0.321 105 R C 0.129 176.360 176.300 -0.115 0.000 1.174 105 R CA 0.315 56.304 56.100 -0.186 0.000 1.002 105 R CB 0.392 30.509 30.300 -0.306 0.000 1.028 105 R HN 0.063 nan 8.270 nan 0.000 0.482 106 K N 2.761 123.126 120.400 -0.059 0.000 2.403 106 K HA 0.075 4.394 4.320 -0.003 0.000 0.235 106 K C 0.313 176.923 176.600 0.015 0.000 1.142 106 K CA -0.217 56.067 56.287 -0.005 0.000 1.114 106 K CB 0.738 33.255 32.500 0.027 0.000 1.777 106 K HN 0.520 nan 8.250 nan 0.000 0.424 107 T N -2.313 112.240 114.554 -0.000 0.000 2.828 107 T HA 0.057 4.405 4.350 -0.003 0.000 0.290 107 T C 1.467 176.180 174.700 0.021 0.000 1.019 107 T CA -0.392 61.717 62.100 0.015 0.000 1.031 107 T CB 1.224 70.099 68.868 0.012 0.000 1.001 107 T HN 0.160 nan 8.240 nan 0.000 0.531 108 T N 1.142 115.711 114.554 0.026 0.000 2.867 108 T HA 0.010 4.358 4.350 -0.003 0.000 0.268 108 T C 2.369 177.070 174.700 0.001 0.000 1.057 108 T CA 1.176 63.287 62.100 0.019 0.000 1.136 108 T CB -0.764 68.118 68.868 0.023 0.000 0.874 108 T HN 0.784 nan 8.240 nan 0.000 0.466 109 A N 1.418 124.243 122.820 0.008 0.000 1.877 109 A HA -0.037 4.282 4.320 -0.003 0.000 0.216 109 A C 2.229 179.800 177.584 -0.020 0.000 1.186 109 A CA 1.398 53.437 52.037 0.003 0.000 0.620 109 A CB -0.820 18.196 19.000 0.025 0.000 0.822 109 A HN 0.420 nan 8.150 nan 0.000 0.443 110 L N -0.218 120.995 121.223 -0.017 0.000 2.005 110 L HA -0.111 4.228 4.340 -0.003 0.000 0.207 110 L C 2.224 179.046 176.870 -0.079 0.000 1.072 110 L CA 2.327 57.144 54.840 -0.039 0.000 0.744 110 L CB -0.562 41.483 42.059 -0.024 0.000 0.895 110 L HN 0.330 nan 8.230 nan 0.000 0.433 111 K N -0.818 119.558 120.400 -0.041 0.000 2.103 111 K HA -0.260 4.058 4.320 -0.003 0.000 0.207 111 K C 2.162 178.682 176.600 -0.134 0.000 1.048 111 K CA 1.830 58.094 56.287 -0.038 0.000 0.930 111 K CB -0.214 32.312 32.500 0.042 0.000 0.716 111 K HN 0.525 nan 8.250 nan 0.000 0.444 112 Q N 0.917 120.629 119.800 -0.147 0.000 2.050 112 Q HA -0.193 4.146 4.340 -0.003 0.000 0.202 112 Q C 2.167 177.890 176.000 -0.463 0.000 0.980 112 Q CA 1.329 56.966 55.803 -0.276 0.000 0.840 112 Q CB -0.058 28.587 28.738 -0.156 0.000 0.898 112 Q HN 0.216 nan 8.270 nan 0.000 0.424 113 L N 0.747 121.803 121.223 -0.278 0.000 2.056 113 L HA -0.191 4.147 4.340 -0.003 0.000 0.207 113 L C 2.149 178.769 176.870 -0.416 0.000 1.078 113 L CA 1.802 56.486 54.840 -0.259 0.000 0.749 113 L CB -0.421 41.551 42.059 -0.144 0.000 0.901 113 L HN 0.272 nan 8.230 nan 0.000 0.433 114 Q N -0.480 119.029 119.800 -0.484 0.000 2.096 114 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 114 Q C 2.123 177.611 176.000 -0.854 0.000 0.982 114 Q CA 1.521 56.799 55.803 -0.874 0.000 0.850 114 Q CB -0.699 27.412 28.738 -1.046 0.000 0.901 114 Q HN 0.709 nan 8.270 nan 0.000 0.422 115 G N 0.496 109.051 108.800 -0.409 0.000 2.422 115 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 115 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.218 115 G C 1.027 175.946 174.900 0.032 0.000 1.146 115 G CA 0.914 45.997 45.100 -0.029 0.000 0.769 115 G HN 0.337 nan 8.290 nan 0.000 0.547 116 H N -0.204 118.817 119.070 -0.081 0.000 2.428 116 H HA 0.166 4.720 4.556 -0.003 0.000 0.296 116 H C 2.618 177.871 175.328 -0.126 0.000 1.062 116 H CA 0.817 56.839 56.048 -0.043 0.000 1.350 116 H CB -0.288 29.473 29.762 -0.002 0.000 1.403 116 H HN 0.342 nan 8.280 nan 0.000 0.533 117 M N -1.052 118.365 119.600 -0.304 0.000 2.156 117 M HA -0.149 4.329 4.480 -0.003 0.000 0.264 117 M C 1.892 178.166 176.300 -0.043 0.000 1.067 117 M CA 1.064 56.099 55.300 -0.442 0.000 1.131 117 M CB -0.084 32.123 32.600 -0.655 0.000 1.368 117 M HN 0.242 nan 8.290 nan 0.000 0.416 118 W N 0.525 121.797 121.300 -0.047 0.000 2.374 118 W HA -0.080 4.578 4.660 -0.003 0.000 0.288 118 W C 2.444 178.991 176.519 0.047 0.000 1.218 118 W CA 1.008 58.316 57.345 -0.062 0.000 1.245 118 W CB -1.008 28.502 29.460 0.083 0.000 1.126 118 W HN 0.327 nan 8.180 nan 0.000 0.545 119 R N 0.731 121.414 120.500 0.304 0.000 2.105 119 R HA -0.148 4.190 4.340 -0.003 0.000 0.239 119 R C 2.260 178.636 176.300 0.127 0.000 1.135 119 R CA 2.039 58.272 56.100 0.221 0.000 0.967 119 R CB -0.433 29.982 30.300 0.192 0.000 0.861 119 R HN -0.006 nan 8.270 nan 0.000 0.442 120 A N 0.480 123.377 122.820 0.129 0.000 1.897 120 A HA -0.009 4.309 4.320 -0.003 0.000 0.215 120 A C 2.327 179.929 177.584 0.029 0.000 1.181 120 A CA 1.365 53.468 52.037 0.110 0.000 0.620 120 A CB -0.673 18.460 19.000 0.221 0.000 0.821 120 A HN 0.518 nan 8.150 nan 0.000 0.443 121 A N -0.792 121.985 122.820 -0.071 0.000 1.858 121 A HA -0.027 4.291 4.320 -0.003 0.000 0.216 121 A C 2.012 179.347 177.584 -0.415 0.000 1.190 121 A CA 1.595 53.422 52.037 -0.349 0.000 0.617 121 A CB -0.800 17.633 19.000 -0.945 0.000 0.827 121 A HN 0.491 nan 8.150 nan 0.000 0.443 122 F N 0.110 119.927 119.950 -0.220 0.000 2.163 122 F HA -0.088 4.437 4.527 -0.004 0.000 0.297 122 F C 2.803 178.262 175.800 -0.568 0.000 1.094 122 F CA 1.578 59.338 58.000 -0.400 0.000 1.290 122 F CB -0.747 37.940 39.000 -0.523 0.000 1.017 122 F HN 0.104 nan 8.300 nan 0.000 0.483 123 T N -0.150 114.237 114.554 -0.278 0.000 2.788 123 T HA -0.170 4.179 4.350 -0.003 0.000 0.268 123 T C 2.030 176.726 174.700 -0.007 0.000 1.044 123 T CA 1.304 63.325 62.100 -0.131 0.000 1.139 123 T CB -0.490 68.381 68.868 0.004 0.000 0.867 123 T HN 0.288 nan 8.240 nan 0.000 0.454 124 A N 0.294 123.108 122.820 -0.011 0.000 2.235 124 A HA 0.486 4.805 4.320 -0.003 0.000 0.208 124 A C 1.915 179.511 177.584 0.020 0.000 1.172 124 A CA 0.834 52.884 52.037 0.021 0.000 0.786 124 A CB -0.867 18.154 19.000 0.035 0.000 0.804 124 A HN 0.726 nan 8.150 nan 0.000 0.479 125 G N -0.437 108.368 108.800 0.009 0.000 2.153 125 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.252 125 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.252 125 G C 0.959 175.861 174.900 0.003 0.000 0.994 125 G CA 0.712 45.832 45.100 0.032 0.000 0.698 125 G HN 0.605 nan 8.290 nan 0.000 0.521 126 R N -1.166 119.307 120.500 -0.044 0.000 2.119 126 R HA 0.325 4.664 4.340 -0.003 0.000 0.222 126 R C 1.360 177.609 176.300 -0.085 0.000 1.088 126 R CA 0.916 56.991 56.100 -0.040 0.000 0.984 126 R CB 0.142 30.431 30.300 -0.018 0.000 0.884 126 R HN 0.478 nan 8.270 nan 0.000 0.447 127 M N 0.011 119.495 119.600 -0.194 0.000 2.572 127 M HA 0.368 4.846 4.480 -0.003 0.000 0.299 127 M C -1.187 175.148 176.300 0.058 0.000 1.205 127 M CA -0.625 54.565 55.300 -0.183 0.000 0.876 127 M CB 3.082 35.342 32.600 -0.567 0.000 1.728 127 M HN -0.217 nan 8.290 nan 0.000 0.458 128 K N 0.912 121.430 120.400 0.198 0.000 2.427 128 K HA 0.685 5.003 4.320 -0.003 0.000 0.252 128 K C -1.023 175.652 176.600 0.125 0.000 0.931 128 K CA -0.689 55.743 56.287 0.243 0.000 0.793 128 K CB 2.454 35.003 32.500 0.081 0.000 1.211 128 K HN 0.781 nan 8.250 nan 0.000 0.426 129 A N 2.406 125.216 122.820 -0.016 0.000 2.404 129 A HA 0.086 4.404 4.320 -0.003 0.000 0.273 129 A C -0.138 177.098 177.584 -0.581 0.000 1.144 129 A CA -0.084 51.639 52.037 -0.522 0.000 0.806 129 A CB 0.037 18.838 19.000 -0.332 0.000 1.080 129 A HN 0.798 nan 8.150 nan 0.000 0.509 130 E N 2.136 121.617 120.200 -1.198 0.000 2.259 130 E HA 0.456 4.805 4.350 -0.003 0.000 0.281 130 E C -1.499 174.696 176.600 -0.676 0.000 1.037 130 E CA -0.052 55.915 56.400 -0.722 0.000 0.854 130 E CB 0.332 29.608 29.700 -0.705 0.000 1.051 130 E HN 0.463 nan 8.360 nan 0.000 0.409 131 F N 3.707 123.335 119.950 -0.537 0.000 2.551 131 F HA 0.387 4.913 4.527 -0.001 0.000 0.316 131 F C -0.349 175.191 175.800 -0.433 0.000 1.089 131 F CA -0.841 56.877 58.000 -0.471 0.000 0.915 131 F CB 0.977 39.750 39.000 -0.378 0.000 1.186 131 F HN 0.404 nan 8.300 nan 0.000 0.456 132 F N 1.191 121.070 119.950 -0.118 0.000 2.553 132 F HA 0.270 4.795 4.527 -0.003 0.000 0.356 132 F C 1.508 177.232 175.800 -0.127 0.000 1.142 132 F CA 0.158 58.078 58.000 -0.134 0.000 1.322 132 F CB 0.518 39.407 39.000 -0.185 0.000 1.126 132 F HN 0.663 nan 8.300 nan 0.000 0.599 133 A N 1.657 124.518 122.820 0.068 0.000 2.076 133 A HA -0.202 4.116 4.320 -0.003 0.000 0.220 133 A C 1.913 179.475 177.584 -0.036 0.000 1.160 133 A CA 1.829 53.864 52.037 -0.004 0.000 0.653 133 A CB -0.862 18.137 19.000 -0.000 0.000 0.801 133 A HN 0.865 nan 8.150 nan 0.000 0.455 134 D N -0.492 119.882 120.400 -0.042 0.000 2.323 134 D HA -0.034 4.605 4.640 -0.003 0.000 0.209 134 D C 1.657 177.856 176.300 -0.167 0.000 0.973 134 D CA 0.968 54.919 54.000 -0.081 0.000 0.874 134 D CB -0.397 40.373 40.800 -0.050 0.000 0.930 134 D HN 0.261 nan 8.370 nan 0.000 0.521 135 V N 1.475 121.230 119.914 -0.264 0.000 2.214 135 V HA -0.269 3.850 4.120 -0.003 0.000 0.245 135 V C 2.946 178.928 176.094 -0.187 0.000 1.047 135 V CA 1.490 63.578 62.300 -0.354 0.000 0.998 135 V CB -0.643 31.026 31.823 -0.256 0.000 0.633 135 V HN 0.089 nan 8.190 nan 0.000 0.446 136 V N 1.367 121.182 119.914 -0.164 0.000 2.282 136 V HA -0.183 3.935 4.120 -0.003 0.000 0.249 136 V C 0.355 176.350 176.094 -0.165 0.000 1.057 136 V CA 2.747 64.948 62.300 -0.165 0.000 1.032 136 V CB -2.089 29.622 31.823 -0.187 0.000 0.645 136 V HN 0.554 nan 8.190 nan 0.000 0.447 137 P HA -0.152 nan 4.420 nan 0.000 0.217 137 P C 1.619 178.794 177.300 -0.208 0.000 1.150 137 P CA 2.218 65.236 63.100 -0.137 0.000 0.832 137 P CB -0.041 31.602 31.700 -0.095 0.000 0.787 138 A N 0.104 122.742 122.820 -0.304 0.000 1.873 138 A HA -0.094 4.225 4.320 -0.003 0.000 0.215 138 A C 2.520 179.455 177.584 -1.081 0.000 1.186 138 A CA 1.709 53.379 52.037 -0.612 0.000 0.616 138 A CB -1.645 17.014 19.000 -0.569 0.000 0.823 138 A HN 0.040 nan 8.150 nan 0.000 0.442 139 V N 0.136 119.584 119.914 -0.777 0.000 2.332 139 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 139 V C 2.663 178.672 176.094 -0.143 0.000 1.055 139 V CA 2.350 64.395 62.300 -0.425 0.000 1.038 139 V CB -0.841 30.926 31.823 -0.094 0.000 0.651 139 V HN 0.527 nan 8.190 nan 0.000 0.450 140 R N -0.134 120.280 120.500 -0.143 0.000 2.081 140 R HA -0.161 4.178 4.340 -0.003 0.000 0.235 140 R C 2.442 178.732 176.300 -0.015 0.000 1.131 140 R CA 1.524 57.590 56.100 -0.057 0.000 0.960 140 R CB -0.314 29.946 30.300 -0.066 0.000 0.856 140 R HN 0.482 nan 8.270 nan 0.000 0.436 141 K N -0.587 119.781 120.400 -0.053 0.000 2.097 141 K HA -0.143 4.175 4.320 -0.003 0.000 0.205 141 K C 1.868 178.579 176.600 0.184 0.000 1.050 141 K CA 1.054 57.365 56.287 0.040 0.000 0.938 141 K CB -0.027 32.492 32.500 0.031 0.000 0.718 141 K HN 0.211 nan 8.250 nan 0.000 0.442 142 W N 1.564 122.882 121.300 0.031 0.000 2.355 142 W HA -0.094 4.566 4.660 -0.001 0.000 0.309 142 W C 2.019 178.543 176.519 0.008 0.000 1.206 142 W CA 0.761 58.115 57.345 0.015 0.000 1.284 142 W CB -0.826 28.650 29.460 0.027 0.000 1.145 142 W HN 0.084 nan 8.180 nan 0.000 0.502 143 R N -0.021 120.628 120.500 0.248 0.000 2.115 143 R HA -0.117 4.221 4.340 -0.003 0.000 0.230 143 R C 1.824 178.177 176.300 0.089 0.000 1.111 143 R CA 1.184 57.365 56.100 0.135 0.000 0.976 143 R CB -0.432 29.921 30.300 0.087 0.000 0.870 143 R HN 0.090 nan 8.270 nan 0.000 0.445 144 E N 0.766 121.017 120.200 0.085 0.000 2.153 144 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 144 E C 1.624 178.259 176.600 0.058 0.000 0.988 144 E CA 1.153 57.588 56.400 0.057 0.000 0.811 144 E CB -0.035 29.695 29.700 0.050 0.000 0.746 144 E HN 0.326 nan 8.360 nan 0.000 0.466 145 A N -0.114 122.754 122.820 0.081 0.000 2.238 145 A HA 0.320 4.638 4.320 -0.003 0.000 0.208 145 A C 1.639 179.244 177.584 0.034 0.000 1.177 145 A CA 0.989 53.059 52.037 0.054 0.000 0.804 145 A CB -0.137 18.899 19.000 0.060 0.000 0.823 145 A HN 0.271 nan 8.150 nan 0.000 0.482 146 G N -1.938 106.890 108.800 0.046 0.000 2.175 146 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.244 146 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.244 146 G C 0.160 175.082 174.900 0.037 0.000 0.982 146 G CA 0.238 45.358 45.100 0.033 0.000 0.641 146 G HN 0.236 nan 8.290 nan 0.000 0.527 147 M N 0.627 120.258 119.600 0.052 0.000 2.243 147 M HA 0.343 4.821 4.480 -0.003 0.000 0.341 147 M C 0.813 177.162 176.300 0.082 0.000 1.130 147 M CA 0.420 55.748 55.300 0.047 0.000 1.162 147 M CB 0.627 33.246 32.600 0.031 0.000 1.497 147 M HN 0.098 nan 8.290 nan 0.000 0.456 148 K N 1.294 121.750 120.400 0.092 0.000 2.110 148 K HA 0.675 4.993 4.320 -0.003 0.000 0.263 148 K C -1.135 175.557 176.600 0.154 0.000 0.975 148 K CA -0.671 55.687 56.287 0.119 0.000 0.895 148 K CB 1.796 34.423 32.500 0.212 0.000 1.060 148 K HN 0.397 nan 8.250 nan 0.000 0.448 149 V N 3.522 123.469 119.914 0.055 0.000 2.525 149 V HA 0.346 4.464 4.120 -0.003 0.000 0.299 149 V C -1.391 174.647 176.094 -0.093 0.000 1.034 149 V CA -0.871 61.490 62.300 0.101 0.000 0.863 149 V CB 0.880 32.790 31.823 0.144 0.000 0.999 149 V HN 0.626 nan 8.190 nan 0.000 0.423 150 Y N 4.117 124.470 120.300 0.088 0.000 2.562 150 Y HA 0.682 5.231 4.550 -0.002 0.000 0.343 150 Y C -0.068 175.904 175.900 0.121 0.000 1.025 150 Y CA -1.192 56.947 58.100 0.065 0.000 1.082 150 Y CB 1.937 40.526 38.460 0.216 0.000 1.264 150 Y HN 0.336 nan 8.280 nan 0.000 0.478 151 I N 2.084 122.768 120.570 0.191 0.000 2.441 151 I HA 0.262 4.430 4.170 -0.003 0.000 0.295 151 I C -1.097 175.316 176.117 0.493 0.000 0.994 151 I CA -1.169 60.287 61.300 0.260 0.000 1.144 151 I CB 1.328 39.331 38.000 0.004 0.000 1.314 151 I HN 0.682 nan 8.210 nan 0.000 0.445 152 Y N 4.675 125.183 120.300 0.348 0.000 2.327 152 Y HA 0.503 5.051 4.550 -0.003 0.000 0.325 152 Y C -0.437 175.639 175.900 0.294 0.000 0.999 152 Y CA -0.297 57.984 58.100 0.302 0.000 1.195 152 Y CB 1.510 40.070 38.460 0.166 0.000 1.132 152 Y HN 0.690 nan 8.280 nan 0.000 0.455 153 S N 2.257 118.112 115.700 0.258 0.000 2.579 153 S HA 0.223 4.691 4.470 -0.003 0.000 0.272 153 S C 0.443 175.086 174.600 0.071 0.000 1.141 153 S CA -0.070 58.190 58.200 0.101 0.000 0.843 153 S CB 1.475 64.802 63.200 0.212 0.000 1.122 153 S HN 0.810 nan 8.310 nan 0.000 0.468 154 S N 1.877 117.605 115.700 0.047 0.000 2.522 154 S HA 0.222 4.691 4.470 -0.003 0.000 0.227 154 S C 1.006 175.699 174.600 0.156 0.000 0.986 154 S CA 0.366 58.619 58.200 0.089 0.000 0.929 154 S CB -0.855 62.391 63.200 0.078 0.000 0.769 154 S HN 1.134 nan 8.310 nan 0.000 0.529 155 G N 2.098 111.006 108.800 0.179 0.000 2.442 155 G HA2 0.418 4.376 3.960 -0.003 0.000 0.249 155 G HA3 0.418 4.376 3.960 -0.003 0.000 0.249 155 G C 0.041 175.050 174.900 0.181 0.000 1.263 155 G CA -0.050 45.174 45.100 0.207 0.000 0.846 155 G HN 0.605 nan 8.290 nan 0.000 0.555 156 S N 1.019 116.827 115.700 0.180 0.000 2.566 156 S HA -0.025 4.443 4.470 -0.003 0.000 0.280 156 S C 1.534 176.194 174.600 0.099 0.000 1.343 156 S CA -0.257 58.023 58.200 0.134 0.000 1.036 156 S CB 1.362 64.634 63.200 0.120 0.000 0.866 156 S HN 0.452 nan 8.310 nan 0.000 0.526 157 V N 2.133 122.084 119.914 0.062 0.000 2.392 157 V HA -0.188 3.930 4.120 -0.003 0.000 0.249 157 V C 2.757 178.793 176.094 -0.097 0.000 1.059 157 V CA 2.385 64.667 62.300 -0.030 0.000 1.051 157 V CB -1.313 30.488 31.823 -0.037 0.000 0.658 157 V HN 1.072 nan 8.190 nan 0.000 0.455 158 E N 0.389 120.581 120.200 -0.014 0.000 2.085 158 E HA -0.241 4.107 4.350 -0.003 0.000 0.194 158 E C 2.185 178.810 176.600 0.041 0.000 0.994 158 E CA 1.508 57.915 56.400 0.010 0.000 0.801 158 E CB -0.226 29.510 29.700 0.061 0.000 0.743 158 E HN 0.577 nan 8.360 nan 0.000 0.453 159 A N 0.674 123.547 122.820 0.089 0.000 1.897 159 A HA -0.186 4.133 4.320 -0.003 0.000 0.215 159 A C 2.085 179.667 177.584 -0.002 0.000 1.181 159 A CA 1.368 53.471 52.037 0.110 0.000 0.620 159 A CB -0.458 18.660 19.000 0.196 0.000 0.821 159 A HN 0.330 nan 8.150 nan 0.000 0.443 160 Q N -0.142 119.663 119.800 0.009 0.000 2.096 160 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 160 Q C 1.998 178.025 176.000 0.046 0.000 0.982 160 Q CA 1.879 57.725 55.803 0.071 0.000 0.850 160 Q CB -0.237 28.550 28.738 0.082 0.000 0.901 160 Q HN 0.636 nan 8.270 nan 0.000 0.422 161 K N 0.385 120.679 120.400 -0.176 0.000 2.147 161 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 161 K C 2.028 178.633 176.600 0.009 0.000 1.049 161 K CA 0.863 57.069 56.287 -0.134 0.000 0.936 161 K CB -0.053 32.331 32.500 -0.192 0.000 0.722 161 K HN 0.187 nan 8.250 nan 0.000 0.446 162 L N 0.734 121.948 121.223 -0.016 0.000 2.093 162 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 162 L C 2.249 178.943 176.870 -0.293 0.000 1.085 162 L CA 0.926 55.742 54.840 -0.041 0.000 0.755 162 L CB -0.438 41.580 42.059 -0.069 0.000 0.904 162 L HN 0.178 nan 8.230 nan 0.000 0.435 163 L N -1.183 119.840 121.223 -0.333 0.000 1.994 163 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 163 L C 2.571 179.368 176.870 -0.122 0.000 1.071 163 L CA 1.543 56.165 54.840 -0.363 0.000 0.745 163 L CB -0.636 41.330 42.059 -0.155 0.000 0.892 163 L HN 0.151 nan 8.230 nan 0.000 0.431 164 F N 0.180 120.114 119.950 -0.027 0.000 2.293 164 F HA -0.054 4.471 4.527 -0.003 0.000 0.300 164 F C 2.422 178.107 175.800 -0.191 0.000 1.086 164 F CA 1.161 59.121 58.000 -0.066 0.000 1.375 164 F CB -0.872 38.149 39.000 0.035 0.000 1.045 164 F HN 0.014 nan 8.300 nan 0.000 0.516 165 G N -2.128 106.643 108.800 -0.048 0.000 2.572 165 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.216 165 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.216 165 G C 0.625 175.139 174.900 -0.644 0.000 1.133 165 G CA 0.312 45.225 45.100 -0.312 0.000 0.791 165 G HN 0.405 nan 8.290 nan 0.000 0.538 166 H N 0.324 119.312 119.070 -0.137 0.000 2.716 166 H HA 0.246 4.800 4.556 -0.003 0.000 0.230 166 H C 0.106 175.363 175.328 -0.118 0.000 1.401 166 H CA -0.187 55.811 56.048 -0.084 0.000 1.168 166 H CB 0.243 30.021 29.762 0.026 0.000 1.935 166 H HN 0.316 nan 8.280 nan 0.000 0.538 167 S N 0.132 115.747 115.700 -0.141 0.000 2.681 167 S HA 0.069 4.537 4.470 -0.003 0.000 0.270 167 S C 1.671 176.187 174.600 -0.139 0.000 1.209 167 S CA 0.031 58.120 58.200 -0.185 0.000 0.988 167 S CB 1.524 64.409 63.200 -0.525 0.000 1.006 167 S HN 0.365 nan 8.310 nan 0.000 0.558 168 T N -1.454 113.022 114.554 -0.130 0.000 3.051 168 T HA 0.068 4.417 4.350 -0.003 0.000 0.269 168 T C 0.698 175.319 174.700 -0.133 0.000 1.127 168 T CA 0.709 62.744 62.100 -0.109 0.000 1.107 168 T CB -0.373 68.430 68.868 -0.109 0.000 0.898 168 T HN 0.685 nan 8.240 nan 0.000 0.517 169 E N 1.028 121.103 120.200 -0.208 0.000 2.501 169 E HA 0.390 4.738 4.350 -0.003 0.000 0.200 169 E C 1.358 177.843 176.600 -0.191 0.000 1.016 169 E CA 0.282 56.556 56.400 -0.210 0.000 0.921 169 E CB 0.411 29.934 29.700 -0.295 0.000 1.034 169 E HN 0.659 nan 8.360 nan 0.000 0.468 170 G N 2.223 110.922 108.800 -0.168 0.000 2.527 170 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.227 170 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.227 170 G C -0.737 174.051 174.900 -0.187 0.000 1.291 170 G CA -0.247 44.769 45.100 -0.141 0.000 0.904 170 G HN 0.238 nan 8.290 nan 0.000 0.577 171 D N 1.468 121.768 120.400 -0.166 0.000 2.365 171 D HA 0.432 5.070 4.640 -0.003 0.000 0.237 171 D C 1.464 177.678 176.300 -0.143 0.000 1.190 171 D CA -0.017 53.876 54.000 -0.179 0.000 0.867 171 D CB -0.035 40.668 40.800 -0.161 0.000 1.050 171 D HN 0.880 nan 8.370 nan 0.000 0.491 172 I N 1.179 121.664 120.570 -0.141 0.000 3.816 172 I HA 0.171 4.339 4.170 -0.003 0.000 0.334 172 I C 1.179 177.318 176.117 0.036 0.000 1.551 172 I CA -0.486 60.761 61.300 -0.088 0.000 1.153 172 I CB 0.216 38.103 38.000 -0.189 0.000 1.197 172 I HN 0.160 nan 8.210 nan 0.000 0.439 173 L N 1.948 123.186 121.223 0.026 0.000 2.079 173 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 173 L C 2.715 179.572 176.870 -0.022 0.000 1.081 173 L CA 2.158 57.020 54.840 0.035 0.000 0.752 173 L CB -0.369 41.693 42.059 0.004 0.000 0.896 173 L HN 0.542 nan 8.230 nan 0.000 0.433 174 E N 0.159 120.339 120.200 -0.034 0.000 2.333 174 E HA -0.200 4.148 4.350 -0.003 0.000 0.198 174 E C 1.930 178.500 176.600 -0.050 0.000 1.007 174 E CA 0.867 57.239 56.400 -0.046 0.000 0.845 174 E CB -0.270 29.405 29.700 -0.042 0.000 0.766 174 E HN 0.537 nan 8.360 nan 0.000 0.507 175 L N 1.041 122.243 121.223 -0.034 0.000 2.554 175 L HA 0.122 4.460 4.340 -0.003 0.000 0.226 175 L C 0.244 177.081 176.870 -0.055 0.000 1.137 175 L CA -0.102 54.725 54.840 -0.020 0.000 0.863 175 L CB 0.390 42.458 42.059 0.014 0.000 0.985 175 L HN 0.031 nan 8.230 nan 0.000 0.451 176 V N -0.277 119.551 119.914 -0.143 0.000 2.513 176 V HA 0.150 4.268 4.120 -0.003 0.000 0.299 176 V C 0.375 176.254 176.094 -0.358 0.000 1.035 176 V CA -0.531 61.587 62.300 -0.304 0.000 0.889 176 V CB 2.046 33.536 31.823 -0.555 0.000 0.988 176 V HN 0.081 nan 8.190 nan 0.000 0.440 177 D N 2.815 122.892 120.400 -0.539 0.000 2.327 177 D HA 0.238 4.876 4.640 -0.003 0.000 0.205 177 D C 0.720 176.590 176.300 -0.717 0.000 0.989 177 D CA 1.067 54.695 54.000 -0.621 0.000 0.873 177 D CB 1.264 41.612 40.800 -0.753 0.000 0.955 177 D HN 0.738 nan 8.370 nan 0.000 0.515 178 G N -0.701 107.578 108.800 -0.869 0.000 2.547 178 G HA2 0.339 4.297 3.960 -0.003 0.000 0.291 178 G HA3 0.339 4.297 3.960 -0.003 0.000 0.291 178 G C -1.610 173.037 174.900 -0.422 0.000 1.471 178 G CA -0.740 44.100 45.100 -0.432 0.000 0.798 178 G HN -0.008 nan 8.290 nan 0.000 0.504 179 H N -0.659 118.230 119.070 -0.302 0.000 2.679 179 H HA 0.660 5.214 4.556 -0.003 0.000 0.367 179 H C -1.263 173.787 175.328 -0.462 0.000 1.162 179 H CA -0.304 55.612 56.048 -0.220 0.000 1.181 179 H CB 2.428 32.105 29.762 -0.141 0.000 1.693 179 H HN 0.320 nan 8.280 nan 0.000 0.538 180 F N 1.164 121.260 119.950 0.244 0.000 2.578 180 F HA 0.172 4.698 4.527 -0.003 0.000 0.311 180 F C -0.113 175.867 175.800 0.300 0.000 1.094 180 F CA -0.742 57.356 58.000 0.162 0.000 0.923 180 F CB 2.032 40.998 39.000 -0.056 0.000 1.230 180 F HN 0.585 nan 8.300 nan 0.000 0.450 181 D N -1.990 118.654 120.400 0.406 0.000 2.801 181 D HA 0.226 4.864 4.640 -0.003 0.000 0.277 181 D C 0.896 177.373 176.300 0.295 0.000 1.125 181 D CA -0.233 53.966 54.000 0.332 0.000 1.102 181 D CB -0.109 40.813 40.800 0.203 0.000 1.400 181 D HN 0.432 nan 8.370 nan 0.000 0.601 182 T N -2.704 111.954 114.554 0.173 0.000 2.996 182 T HA -0.122 4.226 4.350 -0.003 0.000 0.271 182 T C 1.245 175.934 174.700 -0.019 0.000 1.126 182 T CA 0.961 63.099 62.100 0.063 0.000 1.103 182 T CB -0.295 68.592 68.868 0.031 0.000 0.870 182 T HN 0.163 nan 8.240 nan 0.000 0.528 183 K N 0.839 121.264 120.400 0.042 0.000 2.147 183 K HA 0.203 4.521 4.320 -0.003 0.000 0.205 183 K C 1.769 178.364 176.600 -0.008 0.000 1.049 183 K CA 0.642 56.936 56.287 0.013 0.000 0.936 183 K CB -0.629 31.897 32.500 0.043 0.000 0.722 183 K HN 0.427 nan 8.250 nan 0.000 0.446 184 I N -0.767 119.815 120.570 0.019 0.000 3.428 184 I HA 0.094 4.262 4.170 -0.003 0.000 0.286 184 I C 0.455 176.498 176.117 -0.124 0.000 1.287 184 I CA 0.637 61.907 61.300 -0.050 0.000 1.396 184 I CB 0.059 38.007 38.000 -0.086 0.000 1.062 184 I HN 0.236 nan 8.210 nan 0.000 0.471 185 G N -0.872 107.859 108.800 -0.115 0.000 2.357 185 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.643 185 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.643 185 G C -1.060 173.762 174.900 -0.130 0.000 1.358 185 G CA -0.953 44.045 45.100 -0.170 0.000 0.986 185 G HN 0.091 nan 8.290 nan 0.000 0.620 186 H N 0.669 119.766 119.070 0.044 0.000 2.629 186 H HA 0.274 4.828 4.556 -0.003 0.000 0.357 186 H C 1.441 176.799 175.328 0.051 0.000 1.121 186 H CA 0.346 56.422 56.048 0.047 0.000 1.406 186 H CB 1.521 31.303 29.762 0.033 0.000 1.456 186 H HN 0.577 nan 8.280 nan 0.000 0.579 187 K N 1.372 121.853 120.400 0.135 0.000 2.360 187 K HA -0.069 4.249 4.320 -0.003 0.000 0.201 187 K C 1.470 178.224 176.600 0.257 0.000 1.046 187 K CA 1.121 57.449 56.287 0.070 0.000 0.945 187 K CB 0.199 32.636 32.500 -0.106 0.000 0.750 187 K HN 0.358 nan 8.250 nan 0.000 0.464 188 V N -1.404 118.635 119.914 0.208 0.000 3.514 188 V HA 0.137 4.255 4.120 -0.003 0.000 0.301 188 V C -0.094 176.121 176.094 0.203 0.000 1.346 188 V CA -0.183 62.240 62.300 0.204 0.000 1.156 188 V CB -0.476 31.416 31.823 0.116 0.000 1.029 188 V HN 0.046 nan 8.190 nan 0.000 0.428 189 E N 1.189 121.518 120.200 0.215 0.000 2.133 189 E HA 0.348 4.696 4.350 -0.003 0.000 0.274 189 E C 0.975 177.700 176.600 0.210 0.000 0.930 189 E CA 0.373 56.872 56.400 0.166 0.000 0.770 189 E CB 1.899 31.672 29.700 0.121 0.000 1.104 189 E HN 0.464 nan 8.360 nan 0.000 0.403 190 S N 2.576 118.397 115.700 0.200 0.000 2.400 190 S HA -0.283 4.185 4.470 -0.003 0.000 0.232 190 S C 1.826 176.516 174.600 0.150 0.000 1.025 190 S CA 1.405 59.743 58.200 0.229 0.000 0.993 190 S CB -0.044 63.224 63.200 0.112 0.000 0.808 190 S HN 0.546 nan 8.310 nan 0.000 0.478 191 E N 2.080 122.316 120.200 0.060 0.000 2.160 191 E HA -0.096 4.252 4.350 -0.003 0.000 0.195 191 E C 1.948 178.497 176.600 -0.085 0.000 0.991 191 E CA 1.623 58.018 56.400 -0.008 0.000 0.810 191 E CB -0.804 28.890 29.700 -0.010 0.000 0.742 191 E HN 0.590 nan 8.360 nan 0.000 0.466 192 S N -0.582 115.036 115.700 -0.137 0.000 2.370 192 S HA -0.162 4.307 4.470 -0.003 0.000 0.226 192 S C 1.648 175.914 174.600 -0.556 0.000 1.033 192 S CA 1.412 59.402 58.200 -0.349 0.000 1.011 192 S CB -0.540 62.425 63.200 -0.392 0.000 0.852 192 S HN 0.440 nan 8.310 nan 0.000 0.457 193 Y N 1.546 121.697 120.300 -0.248 0.000 2.314 193 Y HA 0.040 4.589 4.550 -0.003 0.000 0.293 193 Y C 2.532 178.256 175.900 -0.294 0.000 1.129 193 Y CA 0.602 58.501 58.100 -0.334 0.000 1.201 193 Y CB -0.201 38.108 38.460 -0.252 0.000 0.999 193 Y HN 0.112 nan 8.280 nan 0.000 0.541 194 R N 0.241 120.688 120.500 -0.089 0.000 2.115 194 R HA -0.093 4.245 4.340 -0.003 0.000 0.226 194 R C 1.990 178.191 176.300 -0.166 0.000 1.100 194 R CA 1.070 57.108 56.100 -0.104 0.000 0.980 194 R CB -0.171 30.090 30.300 -0.065 0.000 0.875 194 R HN 0.306 nan 8.270 nan 0.000 0.445 195 K N 0.620 120.891 120.400 -0.215 0.000 2.103 195 K HA -0.010 4.308 4.320 -0.003 0.000 0.204 195 K C 2.070 178.466 176.600 -0.340 0.000 1.052 195 K CA 0.893 57.043 56.287 -0.228 0.000 0.945 195 K CB 0.006 32.379 32.500 -0.213 0.000 0.722 195 K HN 0.145 nan 8.250 nan 0.000 0.443 196 I N 1.108 121.346 120.570 -0.553 0.000 2.226 196 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 196 I C 2.469 178.251 176.117 -0.558 0.000 1.100 196 I CA 1.040 61.805 61.300 -0.892 0.000 1.374 196 I CB -0.337 36.954 38.000 -1.182 0.000 1.057 196 I HN 0.131 nan 8.210 nan 0.000 0.413 197 A N 0.500 123.102 122.820 -0.362 0.000 1.902 197 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 197 A C 1.903 179.378 177.584 -0.182 0.000 1.181 197 A CA 2.159 54.051 52.037 -0.241 0.000 0.623 197 A CB -0.599 18.302 19.000 -0.166 0.000 0.818 197 A HN 0.337 nan 8.150 nan 0.000 0.443 198 D N -0.733 119.570 120.400 -0.161 0.000 2.117 198 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 198 D C 2.256 178.513 176.300 -0.072 0.000 0.987 198 D CA 1.582 55.521 54.000 -0.102 0.000 0.829 198 D CB -0.374 40.373 40.800 -0.088 0.000 0.961 198 D HN 0.396 nan 8.370 nan 0.000 0.460 199 S N -0.474 115.184 115.700 -0.070 0.000 2.383 199 S HA -0.055 4.413 4.470 -0.003 0.000 0.227 199 S C 2.034 176.656 174.600 0.036 0.000 1.026 199 S CA 0.532 58.759 58.200 0.044 0.000 0.981 199 S CB -0.211 63.138 63.200 0.247 0.000 0.818 199 S HN 0.176 nan 8.310 nan 0.000 0.472 200 I N 0.580 121.107 120.570 -0.073 0.000 2.315 200 I HA 0.047 4.216 4.170 -0.003 0.000 0.248 200 I C 1.722 177.796 176.117 -0.072 0.000 1.117 200 I CA 0.913 62.105 61.300 -0.180 0.000 1.404 200 I CB -0.443 37.299 38.000 -0.431 0.000 1.071 200 I HN 0.574 nan 8.210 nan 0.000 0.419 201 G N 1.120 109.878 108.800 -0.069 0.000 2.167 201 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.194 201 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.194 201 G C 0.020 174.895 174.900 -0.041 0.000 1.027 201 G CA -0.130 44.948 45.100 -0.037 0.000 0.717 201 G HN 0.521 nan 8.290 nan 0.000 0.501 202 C N -1.966 117.294 119.300 -0.067 0.000 3.277 202 C HA 0.972 5.430 4.460 -0.003 0.000 0.367 202 C C 0.757 175.709 174.990 -0.064 0.000 1.949 202 C CA -0.285 58.700 59.018 -0.056 0.000 1.428 202 C CB 1.476 29.182 27.740 -0.057 0.000 2.409 202 C HN 0.667 nan 8.230 nan 0.000 0.460 203 S N 0.614 116.282 115.700 -0.053 0.000 2.651 203 S HA 0.487 4.955 4.470 -0.003 0.000 0.291 203 S C 1.389 175.947 174.600 -0.069 0.000 1.141 203 S CA 0.302 58.468 58.200 -0.056 0.000 1.027 203 S CB 1.703 64.879 63.200 -0.040 0.000 1.043 203 S HN 1.035 nan 8.310 nan 0.000 0.530 204 T N 0.483 114.989 114.554 -0.080 0.000 2.759 204 T HA -0.186 4.163 4.350 -0.003 0.000 0.269 204 T C 1.307 175.942 174.700 -0.108 0.000 1.042 204 T CA 1.551 63.593 62.100 -0.096 0.000 1.140 204 T CB -0.612 68.198 68.868 -0.097 0.000 0.864 204 T HN 0.717 nan 8.240 nan 0.000 0.455 205 N N 1.805 120.444 118.700 -0.101 0.000 2.550 205 N HA -0.068 4.670 4.740 -0.003 0.000 0.186 205 N C 0.857 176.401 175.510 0.056 0.000 1.110 205 N CA 0.481 53.465 53.050 -0.109 0.000 0.912 205 N CB -0.543 37.907 38.487 -0.063 0.000 0.968 205 N HN 0.420 nan 8.380 nan 0.000 0.448 206 N N 0.457 119.171 118.700 0.024 0.000 2.336 206 N HA 0.196 4.935 4.740 -0.003 0.000 0.189 206 N C -0.006 175.531 175.510 0.045 0.000 1.113 206 N CA 0.066 53.139 53.050 0.039 0.000 0.858 206 N CB 0.980 39.467 38.487 -0.000 0.000 0.970 206 N HN 0.345 nan 8.380 nan 0.000 0.471 207 I N 1.284 121.886 120.570 0.054 0.000 2.412 207 I HA 0.231 4.400 4.170 -0.003 0.000 0.296 207 I C -0.684 175.503 176.117 0.117 0.000 0.987 207 I CA -0.957 60.371 61.300 0.047 0.000 1.180 207 I CB 1.942 39.936 38.000 -0.010 0.000 1.340 207 I HN -0.199 nan 8.210 nan 0.000 0.455 208 L N 7.623 128.891 121.223 0.075 0.000 2.319 208 L HA 0.506 4.845 4.340 -0.003 0.000 0.281 208 L C -1.342 175.603 176.870 0.124 0.000 1.005 208 L CA -0.231 54.652 54.840 0.071 0.000 0.828 208 L CB 1.129 43.137 42.059 -0.084 0.000 1.227 208 L HN 0.365 nan 8.230 nan 0.000 0.415 209 F N 6.295 126.235 119.950 -0.017 0.000 2.404 209 F HA 0.606 5.131 4.527 -0.003 0.000 0.354 209 F C -1.210 174.587 175.800 -0.004 0.000 1.122 209 F CA -1.208 56.801 58.000 0.015 0.000 1.080 209 F CB 0.906 39.915 39.000 0.016 0.000 1.131 209 F HN 0.348 nan 8.300 nan 0.000 0.471 210 L N 6.443 127.516 121.223 -0.249 0.000 2.287 210 L HA 0.570 4.908 4.340 -0.003 0.000 0.287 210 L C 0.044 176.567 176.870 -0.579 0.000 1.022 210 L CA -0.454 54.169 54.840 -0.363 0.000 0.814 210 L CB 1.470 43.399 42.059 -0.215 0.000 1.217 210 L HN 0.689 nan 8.230 nan 0.000 0.420 211 T N -0.522 113.665 114.554 -0.612 0.000 2.843 211 T HA 0.224 4.572 4.350 -0.003 0.000 0.302 211 T C -0.080 174.470 174.700 -0.249 0.000 1.232 211 T CA -0.501 61.312 62.100 -0.477 0.000 1.009 211 T CB 1.774 70.188 68.868 -0.758 0.000 1.254 211 T HN 0.759 nan 8.240 nan 0.000 0.504 212 D N 1.051 121.373 120.400 -0.129 0.000 2.366 212 D HA 0.086 4.724 4.640 -0.003 0.000 0.205 212 D C 0.493 176.737 176.300 -0.094 0.000 1.022 212 D CA 0.271 54.217 54.000 -0.090 0.000 0.868 212 D CB 0.118 40.901 40.800 -0.028 0.000 0.953 212 D HN 0.279 nan 8.370 nan 0.000 0.514 213 V N 2.618 122.483 119.914 -0.082 0.000 2.364 213 V HA 0.104 4.223 4.120 -0.003 0.000 0.272 213 V C 1.861 177.895 176.094 -0.100 0.000 1.036 213 V CA 0.108 62.373 62.300 -0.058 0.000 0.880 213 V CB 1.088 32.909 31.823 -0.004 0.000 0.991 213 V HN 0.266 nan 8.190 nan 0.000 0.460 214 T N 2.332 116.811 114.554 -0.126 0.000 2.881 214 T HA -0.183 4.165 4.350 -0.003 0.000 0.270 214 T C 1.707 176.375 174.700 -0.054 0.000 1.068 214 T CA 1.091 63.075 62.100 -0.192 0.000 1.131 214 T CB -0.206 68.587 68.868 -0.126 0.000 0.871 214 T HN 0.575 nan 8.240 nan 0.000 0.479 215 R N 0.952 121.455 120.500 0.006 0.000 2.152 215 R HA -0.001 4.337 4.340 -0.003 0.000 0.232 215 R C 2.598 178.955 176.300 0.097 0.000 1.117 215 R CA 1.509 57.641 56.100 0.054 0.000 0.981 215 R CB -0.147 30.182 30.300 0.049 0.000 0.870 215 R HN 0.629 nan 8.270 nan 0.000 0.451 216 E N 0.135 120.402 120.200 0.112 0.000 2.076 216 E HA -0.064 4.285 4.350 -0.003 0.000 0.190 216 E C 2.039 178.768 176.600 0.216 0.000 0.979 216 E CA 0.786 57.337 56.400 0.251 0.000 0.807 216 E CB 0.000 29.904 29.700 0.338 0.000 0.761 216 E HN 0.302 nan 8.360 nan 0.000 0.454 217 A N 1.535 124.388 122.820 0.056 0.000 1.883 217 A HA -0.230 4.089 4.320 -0.003 0.000 0.217 217 A C 2.346 179.985 177.584 0.091 0.000 1.186 217 A CA 2.152 54.182 52.037 -0.011 0.000 0.624 217 A CB -0.739 18.056 19.000 -0.342 0.000 0.822 217 A HN 0.338 nan 8.150 nan 0.000 0.444 218 S N -0.024 115.752 115.700 0.127 0.000 2.402 218 S HA 0.099 4.567 4.470 -0.003 0.000 0.229 218 S C 2.029 176.682 174.600 0.087 0.000 1.021 218 S CA 1.242 59.546 58.200 0.174 0.000 0.974 218 S CB -0.561 62.739 63.200 0.168 0.000 0.800 218 S HN 0.874 nan 8.310 nan 0.000 0.484 219 A N 1.969 124.832 122.820 0.072 0.000 1.897 219 A HA 0.420 4.738 4.320 -0.003 0.000 0.215 219 A C 2.514 180.044 177.584 -0.089 0.000 1.181 219 A CA 1.468 53.551 52.037 0.077 0.000 0.620 219 A CB -1.366 17.772 19.000 0.230 0.000 0.821 219 A HN 0.819 nan 8.150 nan 0.000 0.443 220 A N -0.296 122.279 122.820 -0.407 0.000 1.930 220 A HA -0.124 4.195 4.320 -0.003 0.000 0.217 220 A C 1.934 179.368 177.584 -0.250 0.000 1.175 220 A CA 1.463 53.044 52.037 -0.760 0.000 0.627 220 A CB -0.461 18.013 19.000 -0.877 0.000 0.815 220 A HN 0.586 nan 8.150 nan 0.000 0.443 221 E N -0.070 120.085 120.200 -0.074 0.000 2.077 221 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 221 E C 1.829 178.419 176.600 -0.017 0.000 0.989 221 E CA 1.381 57.782 56.400 0.001 0.000 0.800 221 E CB -0.209 29.566 29.700 0.125 0.000 0.746 221 E HN 0.744 nan 8.360 nan 0.000 0.452 222 E N 0.199 120.397 120.200 -0.004 0.000 2.265 222 E HA -0.112 4.237 4.350 -0.003 0.000 0.196 222 E C 1.448 178.040 176.600 -0.012 0.000 0.996 222 E CA 0.653 57.055 56.400 0.002 0.000 0.832 222 E CB 0.044 29.757 29.700 0.022 0.000 0.756 222 E HN 0.134 nan 8.360 nan 0.000 0.491 223 A N 1.290 124.091 122.820 -0.032 0.000 2.337 223 A HA 0.021 4.340 4.320 -0.003 0.000 0.227 223 A C 0.307 177.851 177.584 -0.066 0.000 1.259 223 A CA 0.262 52.284 52.037 -0.026 0.000 0.870 223 A CB 0.091 19.105 19.000 0.022 0.000 0.927 223 A HN 0.183 nan 8.150 nan 0.000 0.497 224 D N -1.358 118.991 120.400 -0.085 0.000 2.746 224 D HA -0.130 4.508 4.640 -0.003 0.000 0.236 224 D C -0.629 175.548 176.300 -0.206 0.000 1.129 224 D CA 0.889 54.812 54.000 -0.129 0.000 0.691 224 D CB -1.704 39.034 40.800 -0.104 0.000 1.077 224 D HN 0.194 nan 8.370 nan 0.000 0.432 225 V N 1.748 121.544 119.914 -0.197 0.000 2.581 225 V HA 0.381 4.499 4.120 -0.003 0.000 0.303 225 V C 0.654 176.632 176.094 -0.194 0.000 1.041 225 V CA -0.829 61.347 62.300 -0.205 0.000 0.907 225 V CB 1.879 33.608 31.823 -0.156 0.000 0.994 225 V HN 0.218 nan 8.190 nan 0.000 0.442 226 H N 2.409 121.472 119.070 -0.011 0.000 2.652 226 H HA 0.555 5.109 4.556 -0.003 0.000 0.349 226 H C -0.466 174.877 175.328 0.024 0.000 1.099 226 H CA 0.015 56.059 56.048 -0.007 0.000 1.417 226 H CB 1.707 31.448 29.762 -0.034 0.000 1.457 226 H HN 0.344 nan 8.280 nan 0.000 0.568 227 V N 0.900 120.901 119.914 0.146 0.000 3.040 227 V HA 0.717 4.835 4.120 -0.003 0.000 0.312 227 V C -0.370 175.742 176.094 0.030 0.000 1.115 227 V CA -0.927 61.424 62.300 0.085 0.000 0.998 227 V CB 2.137 34.020 31.823 0.101 0.000 1.042 227 V HN 0.969 nan 8.190 nan 0.000 0.433 228 A N 1.829 124.612 122.820 -0.061 0.000 2.488 228 A HA 0.823 5.141 4.320 -0.003 0.000 0.298 228 A C -1.370 176.128 177.584 -0.144 0.000 1.044 228 A CA -0.491 51.504 52.037 -0.070 0.000 0.693 228 A CB 1.885 20.832 19.000 -0.087 0.000 1.272 228 A HN 0.669 nan 8.150 nan 0.000 0.402 229 V N 2.507 122.351 119.914 -0.116 0.000 2.407 229 V HA 0.379 4.497 4.120 -0.003 0.000 0.278 229 V C 0.026 176.066 176.094 -0.090 0.000 1.037 229 V CA -0.466 61.737 62.300 -0.162 0.000 0.900 229 V CB 1.417 33.124 31.823 -0.192 0.000 0.983 229 V HN 0.642 nan 8.190 nan 0.000 0.459 230 V N 6.080 125.943 119.914 -0.085 0.000 2.432 230 V HA 0.344 4.463 4.120 -0.003 0.000 0.275 230 V C 0.033 176.097 176.094 -0.049 0.000 1.043 230 V CA -0.430 61.853 62.300 -0.028 0.000 0.925 230 V CB 1.641 33.489 31.823 0.043 0.000 0.985 230 V HN 0.606 nan 8.190 nan 0.000 0.466 231 V N 6.846 126.728 119.914 -0.054 0.000 2.370 231 V HA 0.624 4.742 4.120 -0.003 0.000 0.283 231 V C 0.107 176.128 176.094 -0.122 0.000 1.023 231 V CA -0.657 61.605 62.300 -0.064 0.000 0.857 231 V CB 1.330 33.131 31.823 -0.038 0.000 0.985 231 V HN 0.790 nan 8.190 nan 0.000 0.443 232 R N 4.670 125.092 120.500 -0.130 0.000 2.888 232 R HA 0.574 4.912 4.340 -0.003 0.000 0.266 232 R C -2.869 173.401 176.300 -0.049 0.000 1.020 232 R CA -2.379 53.595 56.100 -0.210 0.000 0.963 232 R CB 1.755 31.837 30.300 -0.363 0.000 1.197 232 R HN 0.364 nan 8.270 nan 0.000 0.481 233 P HA 0.062 nan 4.420 nan 0.000 0.267 233 P C 0.461 177.817 177.300 0.093 0.000 1.209 233 P CA 0.606 63.746 63.100 0.067 0.000 0.763 233 P CB 0.523 32.285 31.700 0.105 0.000 0.816 234 G N 2.511 111.347 108.800 0.060 0.000 2.194 234 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.236 234 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.236 234 G C 0.271 175.200 174.900 0.048 0.000 0.987 234 G CA -0.424 44.711 45.100 0.058 0.000 0.635 234 G HN 0.546 nan 8.290 nan 0.000 0.520 235 N N 1.165 119.889 118.700 0.039 0.000 2.482 235 N HA 0.561 5.299 4.740 -0.003 0.000 0.260 235 N C 0.675 176.195 175.510 0.016 0.000 1.236 235 N CA 0.660 53.725 53.050 0.026 0.000 0.938 235 N CB 0.846 39.338 38.487 0.009 0.000 1.128 235 N HN 0.828 nan 8.380 nan 0.000 0.448 236 A N 0.550 123.377 122.820 0.012 0.000 2.511 236 A HA 0.439 4.757 4.320 -0.003 0.000 0.242 236 A C 1.037 178.625 177.584 0.006 0.000 1.069 236 A CA 0.005 52.047 52.037 0.008 0.000 0.763 236 A CB -0.480 18.523 19.000 0.005 0.000 1.001 236 A HN 0.617 nan 8.150 nan 0.000 0.498 237 G N 0.862 109.667 108.800 0.010 0.000 2.614 237 G HA2 0.432 4.391 3.960 -0.003 0.000 0.239 237 G HA3 0.432 4.391 3.960 -0.003 0.000 0.239 237 G C -0.105 174.805 174.900 0.016 0.000 1.240 237 G CA -0.475 44.633 45.100 0.012 0.000 0.842 237 G HN 0.750 nan 8.290 nan 0.000 0.584 238 L N 0.526 121.762 121.223 0.022 0.000 2.334 238 L HA 0.438 4.777 4.340 -0.003 0.000 0.275 238 L C 1.212 178.109 176.870 0.046 0.000 1.036 238 L CA -1.000 53.863 54.840 0.038 0.000 0.807 238 L CB 1.869 43.957 42.059 0.048 0.000 1.231 238 L HN 0.725 nan 8.230 nan 0.000 0.438 239 T N -3.422 111.167 114.554 0.059 0.000 2.828 239 T HA 0.079 4.428 4.350 -0.003 0.000 0.290 239 T C 0.685 175.420 174.700 0.058 0.000 1.019 239 T CA -0.681 61.449 62.100 0.050 0.000 1.031 239 T CB 1.004 69.901 68.868 0.048 0.000 1.001 239 T HN 0.515 nan 8.240 nan 0.000 0.531 240 D N 0.616 121.042 120.400 0.044 0.000 2.149 240 D HA -0.104 4.534 4.640 -0.003 0.000 0.198 240 D C 1.658 177.990 176.300 0.054 0.000 0.990 240 D CA 1.227 55.252 54.000 0.043 0.000 0.839 240 D CB -0.212 40.606 40.800 0.029 0.000 0.948 240 D HN 0.613 nan 8.370 nan 0.000 0.460 241 D N 0.769 121.200 120.400 0.051 0.000 2.117 241 D HA -0.107 4.532 4.640 -0.003 0.000 0.198 241 D C 1.930 178.290 176.300 0.100 0.000 0.982 241 D CA 0.683 54.715 54.000 0.053 0.000 0.828 241 D CB -0.146 40.666 40.800 0.019 0.000 0.967 241 D HN 0.420 nan 8.370 nan 0.000 0.464 242 E N 0.752 121.036 120.200 0.141 0.000 2.106 242 E HA -0.123 4.226 4.350 -0.003 0.000 0.192 242 E C 1.971 178.741 176.600 0.283 0.000 0.984 242 E CA 0.689 57.263 56.400 0.289 0.000 0.806 242 E CB 0.028 29.910 29.700 0.303 0.000 0.750 242 E HN 0.259 nan 8.360 nan 0.000 0.458 243 K N 0.122 120.620 120.400 0.162 0.000 2.211 243 K HA -0.062 4.256 4.320 -0.003 0.000 0.203 243 K C 2.026 178.683 176.600 0.095 0.000 1.050 243 K CA 1.314 57.672 56.287 0.118 0.000 0.945 243 K CB 0.041 32.584 32.500 0.072 0.000 0.732 243 K HN 0.045 nan 8.250 nan 0.000 0.451 244 T N -0.247 114.360 114.554 0.089 0.000 3.009 244 T HA -0.077 4.271 4.350 -0.003 0.000 0.258 244 T C 1.390 176.117 174.700 0.046 0.000 1.063 244 T CA 0.565 62.699 62.100 0.057 0.000 1.139 244 T CB -0.191 68.707 68.868 0.050 0.000 0.890 244 T HN 0.233 nan 8.240 nan 0.000 0.471 245 Y N 1.010 121.263 120.300 -0.077 0.000 2.176 245 Y HA 0.162 4.710 4.550 -0.003 0.000 0.291 245 Y C 0.243 176.006 175.900 -0.228 0.000 1.122 245 Y CA 0.114 58.088 58.100 -0.210 0.000 1.128 245 Y CB -0.207 38.016 38.460 -0.395 0.000 1.005 245 Y HN 0.130 nan 8.280 nan 0.000 0.509 246 Y N 0.466 120.748 120.300 -0.029 0.000 2.301 246 Y HA 0.268 4.816 4.550 -0.003 0.000 0.328 246 Y C 0.752 176.588 175.900 -0.106 0.000 1.242 246 Y CA -0.562 57.469 58.100 -0.116 0.000 1.323 246 Y CB 0.718 39.194 38.460 0.028 0.000 1.266 246 Y HN -0.232 nan 8.280 nan 0.000 0.527 247 S N 3.738 119.474 115.700 0.060 0.000 2.474 247 S HA 0.387 4.855 4.470 -0.003 0.000 0.276 247 S C -0.451 174.169 174.600 0.032 0.000 1.227 247 S CA -0.663 57.544 58.200 0.012 0.000 1.050 247 S CB -0.233 62.955 63.200 -0.021 0.000 0.939 247 S HN 0.366 nan 8.310 nan 0.000 0.490 248 L N 4.880 126.119 121.223 0.026 0.000 2.331 248 L HA 0.692 5.031 4.340 -0.003 0.000 0.275 248 L C -0.178 176.698 176.870 0.011 0.000 1.022 248 L CA -0.960 53.890 54.840 0.017 0.000 0.812 248 L CB 1.117 43.191 42.059 0.025 0.000 1.257 248 L HN 0.504 nan 8.230 nan 0.000 0.435 249 I N -0.998 119.578 120.570 0.009 0.000 2.722 249 I HA 0.351 4.519 4.170 -0.003 0.000 0.295 249 I C 0.257 176.389 176.117 0.024 0.000 1.161 249 I CA -0.499 60.819 61.300 0.029 0.000 1.032 249 I CB 1.647 39.678 38.000 0.052 0.000 1.244 249 I HN 0.657 nan 8.210 nan 0.000 0.421 250 T N 0.142 114.708 114.554 0.021 0.000 3.054 250 T HA 0.286 4.635 4.350 -0.003 0.000 0.255 250 T C 0.575 175.264 174.700 -0.019 0.000 1.035 250 T CA 0.036 62.124 62.100 -0.019 0.000 0.941 250 T CB -0.221 68.633 68.868 -0.024 0.000 1.026 250 T HN 0.803 nan 8.240 nan 0.000 0.533 251 S N -0.712 115.030 115.700 0.070 0.000 2.542 251 S HA 0.510 4.978 4.470 -0.003 0.000 0.276 251 S C -0.568 174.220 174.600 0.313 0.000 1.148 251 S CA -0.668 57.603 58.200 0.119 0.000 0.886 251 S CB 0.452 63.690 63.200 0.063 0.000 1.109 251 S HN -0.032 nan 8.310 nan 0.000 0.458 252 F N 2.732 122.713 119.950 0.051 0.000 2.333 252 F HA -0.016 4.509 4.527 -0.003 0.000 0.300 252 F C 2.787 178.690 175.800 0.173 0.000 1.083 252 F CA 1.469 59.560 58.000 0.152 0.000 1.395 252 F CB -0.860 38.148 39.000 0.013 0.000 1.056 252 F HN 0.733 nan 8.300 nan 0.000 0.529 253 S N -0.538 115.320 115.700 0.263 0.000 2.447 253 S HA -0.165 4.304 4.470 -0.003 0.000 0.233 253 S C 1.547 176.263 174.600 0.194 0.000 1.006 253 S CA 0.938 59.248 58.200 0.182 0.000 0.957 253 S CB -0.614 62.647 63.200 0.101 0.000 0.773 253 S HN 0.497 nan 8.310 nan 0.000 0.507 254 E N 0.333 120.644 120.200 0.185 0.000 2.516 254 E HA 0.147 4.495 4.350 -0.003 0.000 0.199 254 E C -0.136 176.561 176.600 0.163 0.000 1.069 254 E CA -0.091 56.395 56.400 0.143 0.000 0.876 254 E CB -0.079 29.684 29.700 0.105 0.000 0.843 254 E HN 0.409 nan 8.360 nan 0.000 0.530 255 L N 1.169 122.529 121.223 0.228 0.000 2.265 255 L HA 0.192 4.531 4.340 -0.003 0.000 0.288 255 L C -0.996 176.019 176.870 0.241 0.000 1.058 255 L CA -0.589 54.361 54.840 0.184 0.000 0.809 255 L CB 0.311 42.467 42.059 0.161 0.000 1.179 255 L HN -0.092 nan 8.230 nan 0.000 0.429 256 Y N 5.589 125.910 120.300 0.036 0.000 2.331 256 Y HA 0.603 5.151 4.550 -0.003 0.000 0.338 256 Y C -0.911 174.978 175.900 -0.019 0.000 0.992 256 Y CA -0.898 57.221 58.100 0.032 0.000 1.121 256 Y CB 0.919 39.390 38.460 0.017 0.000 1.184 256 Y HN 0.589 nan 8.280 nan 0.000 0.469 257 L N 0.000 120.808 121.223 -0.692 0.000 2.949 257 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 257 L CA 0.000 54.454 54.840 -0.643 0.000 0.813 257 L CB 0.000 41.866 42.059 -0.322 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502