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 2ppa_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.034 0.000 1.274 4 A CA 0.000 52.075 52.037 0.064 0.000 0.836 4 A CB 0.000 19.065 19.000 0.108 0.000 0.831 5 T N -0.151 114.408 114.554 0.008 0.000 2.816 5 T HA 0.606 4.993 4.350 0.061 0.000 0.282 5 T C 1.562 176.241 174.700 -0.034 0.000 0.993 5 T CA 0.268 62.363 62.100 -0.008 0.000 0.994 5 T CB 1.285 70.147 68.868 -0.009 0.000 1.025 5 T HN 2.014 nan 8.240 nan 0.000 0.529 6 A N 0.991 123.789 122.820 -0.037 0.000 1.917 6 A HA 0.080 4.437 4.320 0.061 0.000 0.219 6 A C 2.635 180.179 177.584 -0.067 0.000 1.182 6 A CA 2.071 54.073 52.037 -0.059 0.000 0.633 6 A CB -1.599 17.376 19.000 -0.043 0.000 0.819 6 A HN 1.235 nan 8.150 nan 0.000 0.448 7 A N -0.360 122.433 122.820 -0.047 0.000 1.902 7 A HA -0.172 4.184 4.320 0.061 0.000 0.217 7 A C 1.920 179.474 177.584 -0.051 0.000 1.181 7 A CA 1.714 53.725 52.037 -0.044 0.000 0.623 7 A CB -0.545 18.437 19.000 -0.030 0.000 0.818 7 A HN 0.635 nan 8.150 nan 0.000 0.443 8 E N -0.300 119.873 120.200 -0.045 0.000 2.077 8 E HA -0.146 4.240 4.350 0.061 0.000 0.193 8 E C 1.850 178.404 176.600 -0.076 0.000 0.989 8 E CA 1.301 57.676 56.400 -0.042 0.000 0.800 8 E CB -0.292 29.398 29.700 -0.017 0.000 0.746 8 E HN 0.714 nan 8.360 nan 0.000 0.452 9 I N 0.987 121.478 120.570 -0.131 0.000 2.252 9 I HA -0.242 3.965 4.170 0.061 0.000 0.245 9 I C 2.490 178.484 176.117 -0.204 0.000 1.102 9 I CA 0.861 62.005 61.300 -0.260 0.000 1.385 9 I CB -0.296 37.448 38.000 -0.425 0.000 1.064 9 I HN 0.081 nan 8.210 nan 0.000 0.414 10 A N 0.751 123.486 122.820 -0.142 0.000 2.019 10 A HA -0.098 4.258 4.320 0.061 0.000 0.219 10 A C 2.410 179.944 177.584 -0.084 0.000 1.164 10 A CA 1.732 53.705 52.037 -0.107 0.000 0.644 10 A CB -0.630 18.322 19.000 -0.080 0.000 0.805 10 A HN 0.440 nan 8.150 nan 0.000 0.449 11 A N -0.883 121.893 122.820 -0.073 0.000 2.208 11 A HA 0.401 4.758 4.320 0.061 0.000 0.209 11 A C 0.915 178.469 177.584 -0.050 0.000 1.161 11 A CA -0.108 51.898 52.037 -0.052 0.000 0.782 11 A CB -0.339 18.637 19.000 -0.040 0.000 0.816 11 A HN 0.439 nan 8.150 nan 0.000 0.477 12 L N 0.753 121.937 121.223 -0.065 0.000 2.417 12 L HA 0.238 4.614 4.340 0.061 0.000 0.268 12 L C -2.174 174.668 176.870 -0.047 0.000 1.158 12 L CA -1.946 52.866 54.840 -0.047 0.000 0.819 12 L CB 0.325 42.355 42.059 -0.048 0.000 1.112 12 L HN 0.050 nan 8.230 nan 0.000 0.458 13 P HA 0.162 nan 4.420 nan 0.000 0.269 13 P C -1.001 176.271 177.300 -0.046 0.000 1.209 13 P CA -0.245 62.833 63.100 -0.037 0.000 0.776 13 P CB 0.565 32.248 31.700 -0.029 0.000 0.876 14 R N 1.667 122.133 120.500 -0.057 0.000 2.460 14 R HA 0.480 4.856 4.340 0.061 0.000 0.303 14 R C -0.280 175.971 176.300 -0.080 0.000 0.968 14 R CA -0.437 55.619 56.100 -0.074 0.000 0.889 14 R CB 1.108 31.360 30.300 -0.078 0.000 1.123 14 R HN 0.418 nan 8.270 nan 0.000 0.455 15 Q N 2.121 121.856 119.800 -0.108 0.000 2.309 15 Q HA 0.325 4.701 4.340 0.061 0.000 0.270 15 Q C -1.279 174.600 176.000 -0.202 0.000 1.023 15 Q CA -1.003 54.725 55.803 -0.124 0.000 0.758 15 Q CB 1.293 29.971 28.738 -0.099 0.000 1.247 15 Q HN 0.203 nan 8.270 nan 0.000 0.455 16 K N 2.762 123.055 120.400 -0.179 0.000 2.258 16 K HA 0.393 4.750 4.320 0.061 0.000 0.284 16 K C -1.570 174.879 176.600 -0.251 0.000 1.051 16 K CA -0.273 55.881 56.287 -0.222 0.000 0.923 16 K CB 1.138 33.555 32.500 -0.139 0.000 1.046 16 K HN 0.402 nan 8.250 nan 0.000 0.474 17 V N 4.179 123.852 119.914 -0.401 0.000 2.459 17 V HA 0.298 4.455 4.120 0.061 0.000 0.295 17 V C -0.530 175.439 176.094 -0.208 0.000 1.029 17 V CA -0.882 61.187 62.300 -0.385 0.000 0.874 17 V CB 1.566 32.947 31.823 -0.738 0.000 0.985 17 V HN 0.739 nan 8.190 nan 0.000 0.438 18 E N 3.777 123.918 120.200 -0.097 0.000 2.130 18 E HA 0.452 4.838 4.350 0.061 0.000 0.284 18 E C -0.521 176.120 176.600 0.068 0.000 1.018 18 E CA -0.061 56.340 56.400 0.002 0.000 0.817 18 E CB 0.971 30.683 29.700 0.020 0.000 1.078 18 E HN 0.489 nan 8.360 nan 0.000 0.396 19 L N 2.955 124.255 121.223 0.128 0.000 2.452 19 L HA 0.302 4.678 4.340 0.061 0.000 0.267 19 L C 0.116 177.107 176.870 0.203 0.000 1.188 19 L CA -0.513 54.453 54.840 0.211 0.000 0.821 19 L CB 0.483 42.671 42.059 0.215 0.000 1.102 19 L HN 0.335 nan 8.230 nan 0.000 0.470 20 V N -1.711 118.355 119.914 0.253 0.000 2.960 20 V HA 0.501 4.658 4.120 0.061 0.000 0.315 20 V C -0.644 175.593 176.094 0.238 0.000 1.087 20 V CA -1.097 61.334 62.300 0.220 0.000 0.982 20 V CB 1.947 33.903 31.823 0.222 0.000 1.039 20 V HN 0.544 nan 8.190 nan 0.000 0.437 21 D N 3.484 124.018 120.400 0.223 0.000 2.424 21 D HA 0.354 5.031 4.640 0.061 0.000 0.244 21 D C -2.463 173.995 176.300 0.263 0.000 1.134 21 D CA -0.977 53.156 54.000 0.220 0.000 0.881 21 D CB 1.005 41.915 40.800 0.184 0.000 1.191 21 D HN 0.523 nan 8.370 nan 0.000 0.445 22 P HA 0.048 nan 4.420 nan 0.000 0.268 22 P C -1.857 175.445 177.300 0.002 0.000 1.208 22 P CA -0.856 62.309 63.100 0.109 0.000 0.777 22 P CB 0.143 31.858 31.700 0.024 0.000 0.875 23 P HA 0.062 nan 4.420 nan 0.000 0.253 23 P C -0.257 176.943 177.300 -0.165 0.000 1.260 23 P CA 0.308 63.266 63.100 -0.236 0.000 0.800 23 P CB 0.099 31.567 31.700 -0.388 0.000 1.162 24 F N -0.026 120.022 119.950 0.163 0.000 2.403 24 F HA 0.284 4.841 4.527 0.049 0.000 0.320 24 F C 1.095 176.961 175.800 0.111 0.000 1.176 24 F CA -0.556 57.510 58.000 0.110 0.000 1.206 24 F CB 0.471 39.523 39.000 0.087 0.000 1.235 24 F HN -0.365 nan 8.300 nan 0.000 0.565 25 V N 0.286 120.363 119.914 0.271 0.000 2.709 25 V HA 0.203 4.359 4.120 0.061 0.000 0.308 25 V C -0.156 176.039 176.094 0.169 0.000 1.062 25 V CA -1.109 61.276 62.300 0.142 0.000 0.901 25 V CB 1.594 33.435 31.823 0.029 0.000 1.003 25 V HN 0.802 nan 8.190 nan 0.000 0.425 26 H N 2.709 121.915 119.070 0.227 0.000 2.929 26 H HA 0.437 4.997 4.556 0.006 0.000 0.358 26 H C 0.265 175.775 175.328 0.303 0.000 1.111 26 H CA 0.031 56.215 56.048 0.226 0.000 1.409 26 H CB 0.852 30.744 29.762 0.217 0.000 1.373 26 H HN 0.810 nan 8.280 nan 0.000 0.610 27 A N 3.682 126.717 122.820 0.358 0.000 2.565 27 A HA 0.132 4.488 4.320 0.061 0.000 0.237 27 A C 0.179 177.992 177.584 0.381 0.000 1.053 27 A CA 0.477 52.657 52.037 0.239 0.000 0.755 27 A CB -0.395 18.687 19.000 0.137 0.000 0.980 27 A HN 1.035 nan 8.150 nan 0.000 0.506 28 H N -0.345 118.812 119.070 0.145 0.000 2.981 28 H HA 0.666 5.296 4.556 0.123 0.000 0.327 28 H C -0.911 174.488 175.328 0.119 0.000 1.342 28 H CA -0.311 55.835 56.048 0.164 0.000 1.123 28 H CB 0.680 30.519 29.762 0.128 0.000 1.851 28 H HN 0.729 nan 8.280 nan 0.000 0.531 29 S N 0.136 115.959 115.700 0.206 0.000 2.565 29 S HA 0.216 4.722 4.470 0.061 0.000 0.290 29 S C 0.717 175.478 174.600 0.268 0.000 1.150 29 S CA -0.764 57.498 58.200 0.103 0.000 1.058 29 S CB 2.761 66.005 63.200 0.073 0.000 1.032 29 S HN 0.726 nan 8.310 nan 0.000 0.510 30 Q N 0.624 120.477 119.800 0.087 0.000 2.033 30 Q HA 0.079 4.455 4.340 0.061 0.000 0.196 30 Q C 0.054 176.181 176.000 0.211 0.000 0.970 30 Q CA 0.903 56.770 55.803 0.108 0.000 0.828 30 Q CB -0.072 28.548 28.738 -0.197 0.000 0.895 30 Q HN 0.641 nan 8.270 nan 0.000 0.440 31 V N 1.771 121.714 119.914 0.048 0.000 2.498 31 V HA 0.266 4.422 4.120 0.061 0.000 0.279 31 V C 0.007 176.002 176.094 -0.166 0.000 1.048 31 V CA -0.660 61.628 62.300 -0.020 0.000 0.967 31 V CB 0.930 32.723 31.823 -0.050 0.000 0.988 31 V HN 0.263 nan 8.190 nan 0.000 0.473 32 A N 4.946 127.514 122.820 -0.419 0.000 2.540 32 A HA 0.190 4.546 4.320 0.061 0.000 0.239 32 A C 0.531 177.947 177.584 -0.280 0.000 1.061 32 A CA -0.172 51.459 52.037 -0.677 0.000 0.758 32 A CB -0.094 18.545 19.000 -0.601 0.000 0.991 32 A HN 0.882 nan 8.150 nan 0.000 0.502 33 E N 2.582 122.656 120.200 -0.210 0.000 2.001 33 E HA 0.462 4.848 4.350 0.061 0.000 0.279 33 E C 0.759 177.307 176.600 -0.086 0.000 1.045 33 E CA 0.235 56.572 56.400 -0.105 0.000 0.833 33 E CB 0.217 29.881 29.700 -0.060 0.000 1.077 33 E HN 1.340 nan 8.360 nan 0.000 0.397 34 G N 2.803 111.559 108.800 -0.074 0.000 2.632 34 G HA2 -0.181 3.816 3.960 0.061 0.000 0.224 34 G HA3 -0.181 3.816 3.960 0.061 0.000 0.224 34 G C 0.249 175.118 174.900 -0.052 0.000 1.341 34 G CA -0.684 44.385 45.100 -0.052 0.000 0.880 34 G HN 0.742 nan 8.290 nan 0.000 0.566 35 G N -0.177 108.604 108.800 -0.032 0.000 2.543 35 G HA2 0.685 4.681 3.960 0.061 0.000 0.290 35 G HA3 0.685 4.681 3.960 0.061 0.000 0.290 35 G C -2.216 172.679 174.900 -0.008 0.000 1.310 35 G CA -0.304 44.785 45.100 -0.019 0.000 1.025 35 G HN 0.693 nan 8.290 nan 0.000 0.502 36 P HA 0.121 nan 4.420 nan 0.000 0.263 36 P C -0.407 176.928 177.300 0.059 0.000 1.175 36 P CA 0.527 63.653 63.100 0.043 0.000 0.761 36 P CB 0.418 32.165 31.700 0.078 0.000 0.794 37 K N 0.596 121.037 120.400 0.067 0.000 2.395 37 K HA 0.612 4.969 4.320 0.061 0.000 0.245 37 K C -1.245 175.406 176.600 0.086 0.000 1.017 37 K CA -1.160 55.157 56.287 0.050 0.000 0.852 37 K CB 1.157 33.663 32.500 0.009 0.000 1.311 37 K HN -0.025 nan 8.250 nan 0.000 0.452 38 V N 2.000 121.927 119.914 0.022 0.000 2.334 38 V HA 0.138 4.294 4.120 0.061 0.000 0.267 38 V C -0.378 175.673 176.094 -0.072 0.000 1.040 38 V CA -0.788 61.509 62.300 -0.004 0.000 0.866 38 V CB 1.029 32.805 31.823 -0.078 0.000 1.019 38 V HN 0.467 nan 8.190 nan 0.000 0.468 39 V N 5.287 125.148 119.914 -0.089 0.000 2.383 39 V HA 0.341 4.498 4.120 0.061 0.000 0.275 39 V C 0.240 176.121 176.094 -0.356 0.000 1.036 39 V CA -0.581 61.585 62.300 -0.223 0.000 0.889 39 V CB 1.164 32.897 31.823 -0.149 0.000 0.985 39 V HN 0.872 nan 8.190 nan 0.000 0.459 40 E N 4.598 124.509 120.200 -0.481 0.000 2.156 40 E HA 0.610 4.996 4.350 0.061 0.000 0.279 40 E C -1.390 174.846 176.600 -0.608 0.000 0.965 40 E CA -0.263 55.911 56.400 -0.376 0.000 0.789 40 E CB 1.621 31.193 29.700 -0.213 0.000 1.098 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.518 120.425 119.950 -0.072 0.000 2.577 41 F HA 0.465 5.016 4.527 0.040 0.000 0.318 41 F C 0.263 176.047 175.800 -0.027 0.000 1.065 41 F CA -0.765 57.199 58.000 -0.060 0.000 0.929 41 F CB 2.329 41.293 39.000 -0.060 0.000 1.237 41 F HN 0.144 nan 8.300 nan 0.000 0.468 42 T N 3.420 118.080 114.554 0.177 0.000 2.861 42 T HA 0.682 5.069 4.350 0.061 0.000 0.287 42 T C -0.659 174.115 174.700 0.124 0.000 1.003 42 T CA -0.679 61.492 62.100 0.118 0.000 0.977 42 T CB 1.271 70.182 68.868 0.071 0.000 0.996 42 T HN 0.410 nan 8.240 nan 0.000 0.448 43 M N 2.674 122.343 119.600 0.115 0.000 2.386 43 M HA 0.496 5.013 4.480 0.061 0.000 0.293 43 M C -1.165 175.214 176.300 0.131 0.000 1.120 43 M CA -1.014 54.364 55.300 0.130 0.000 0.909 43 M CB 2.579 35.266 32.600 0.145 0.000 1.661 43 M HN 0.243 nan 8.290 nan 0.000 0.452 44 V N 3.798 123.780 119.914 0.113 0.000 2.427 44 V HA 0.467 4.624 4.120 0.061 0.000 0.286 44 V C -0.076 176.058 176.094 0.066 0.000 1.034 44 V CA -0.648 61.702 62.300 0.083 0.000 0.893 44 V CB 1.729 33.588 31.823 0.059 0.000 0.982 44 V HN 0.687 nan 8.190 nan 0.000 0.452 45 I N 4.401 124.977 120.570 0.010 0.000 2.371 45 I HA 0.307 4.513 4.170 0.061 0.000 0.290 45 I C 0.186 176.232 176.117 -0.117 0.000 1.028 45 I CA 0.020 61.242 61.300 -0.129 0.000 1.345 45 I CB 0.652 38.471 38.000 -0.301 0.000 1.407 45 I HN 0.516 nan 8.210 nan 0.000 0.501 46 E N 6.364 126.487 120.200 -0.129 0.000 2.155 46 E HA 0.289 4.676 4.350 0.061 0.000 0.264 46 E C -0.924 175.606 176.600 -0.117 0.000 0.886 46 E CA -0.579 55.770 56.400 -0.084 0.000 0.752 46 E CB 1.586 31.265 29.700 -0.036 0.000 1.133 46 E HN 0.485 nan 8.360 nan 0.000 0.414 47 E N 3.139 123.292 120.200 -0.079 0.000 2.129 47 E HA 0.149 4.535 4.350 0.061 0.000 0.283 47 E C -0.126 176.466 176.600 -0.013 0.000 1.080 47 E CA -0.076 56.294 56.400 -0.050 0.000 0.867 47 E CB 0.605 30.307 29.700 0.003 0.000 1.056 47 E HN 0.278 nan 8.360 nan 0.000 0.404 48 K N 1.979 122.365 120.400 -0.023 0.000 2.502 48 K HA 0.411 4.767 4.320 0.061 0.000 0.257 48 K C -0.846 175.719 176.600 -0.058 0.000 0.938 48 K CA -1.079 55.194 56.287 -0.022 0.000 0.819 48 K CB 1.802 34.282 32.500 -0.033 0.000 1.333 48 K HN 0.038 nan 8.250 nan 0.000 0.434 49 K N 2.850 123.196 120.400 -0.090 0.000 2.379 49 K HA 0.203 4.559 4.320 0.061 0.000 0.284 49 K C 0.151 176.651 176.600 -0.166 0.000 1.044 49 K CA -0.138 56.022 56.287 -0.211 0.000 0.974 49 K CB 0.166 32.535 32.500 -0.219 0.000 0.962 49 K HN 0.598 nan 8.250 nan 0.000 0.474 50 I N -0.954 119.492 120.570 -0.206 0.000 2.740 50 I HA 0.467 4.673 4.170 0.061 0.000 0.303 50 I C -0.565 175.419 176.117 -0.223 0.000 1.044 50 I CA -1.323 59.872 61.300 -0.176 0.000 1.064 50 I CB 1.830 39.741 38.000 -0.147 0.000 1.249 50 I HN 0.072 nan 8.210 nan 0.000 0.433 51 V N 5.077 124.886 119.914 -0.176 0.000 2.427 51 V HA 0.281 4.437 4.120 0.061 0.000 0.286 51 V C 0.879 176.852 176.094 -0.202 0.000 1.034 51 V CA -0.335 61.854 62.300 -0.185 0.000 0.893 51 V CB 1.447 33.198 31.823 -0.120 0.000 0.982 51 V HN 0.819 nan 8.190 nan 0.000 0.452 52 I N 0.410 120.811 120.570 -0.282 0.000 4.082 52 I HA 0.473 4.679 4.170 0.061 0.000 0.337 52 I C 0.048 176.066 176.117 -0.166 0.000 1.352 52 I CA -0.106 61.022 61.300 -0.287 0.000 1.097 52 I CB 0.529 38.188 38.000 -0.567 0.000 1.048 52 I HN 0.672 nan 8.210 nan 0.000 0.393 53 D N -1.347 118.980 120.400 -0.122 0.000 2.692 53 D HA 0.177 4.854 4.640 0.061 0.000 0.303 53 D C -0.272 176.012 176.300 -0.027 0.000 1.278 53 D CA -0.543 53.438 54.000 -0.032 0.000 0.852 53 D CB 0.532 41.363 40.800 0.052 0.000 1.375 53 D HN -0.215 nan 8.370 nan 0.000 0.453 54 D N -0.550 119.849 120.400 -0.002 0.000 2.312 54 D HA 0.104 4.780 4.640 0.061 0.000 0.211 54 D C 1.760 178.063 176.300 0.005 0.000 0.964 54 D CA 1.364 55.363 54.000 -0.001 0.000 0.877 54 D CB -0.225 40.579 40.800 0.006 0.000 0.924 54 D HN 0.504 nan 8.370 nan 0.000 0.515 55 A N -0.211 122.622 122.820 0.021 0.000 2.119 55 A HA 0.328 4.684 4.320 0.061 0.000 0.217 55 A C 1.868 179.460 177.584 0.012 0.000 1.153 55 A CA 1.272 53.329 52.037 0.033 0.000 0.692 55 A CB -0.253 18.795 19.000 0.080 0.000 0.799 55 A HN 0.264 nan 8.150 nan 0.000 0.458 56 G N -1.657 107.132 108.800 -0.018 0.000 2.141 56 G HA2 -0.202 3.795 3.960 0.061 0.000 0.231 56 G HA3 -0.202 3.795 3.960 0.061 0.000 0.231 56 G C 0.292 175.149 174.900 -0.071 0.000 0.984 56 G CA 0.220 45.294 45.100 -0.044 0.000 0.660 56 G HN 0.604 nan 8.290 nan 0.000 0.525 57 T N 1.420 115.921 114.554 -0.089 0.000 2.908 57 T HA 0.375 4.761 4.350 0.061 0.000 0.301 57 T C 0.416 174.960 174.700 -0.259 0.000 1.019 57 T CA 0.684 62.685 62.100 -0.165 0.000 1.152 57 T CB 1.052 69.731 68.868 -0.317 0.000 0.966 57 T HN 0.465 nan 8.240 nan 0.000 0.540 58 E N 1.462 121.527 120.200 -0.225 0.000 2.202 58 E HA 0.592 4.978 4.350 0.061 0.000 0.272 58 E C -0.888 175.523 176.600 -0.315 0.000 0.951 58 E CA -0.830 55.412 56.400 -0.264 0.000 0.813 58 E CB 1.799 31.374 29.700 -0.208 0.000 1.151 58 E HN 0.247 nan 8.360 nan 0.000 0.398 59 V N 2.523 122.198 119.914 -0.399 0.000 2.656 59 V HA 0.127 4.283 4.120 0.061 0.000 0.307 59 V C -0.588 175.320 176.094 -0.310 0.000 1.051 59 V CA -0.843 61.238 62.300 -0.365 0.000 0.893 59 V CB 1.823 33.238 31.823 -0.681 0.000 0.999 59 V HN 0.705 nan 8.190 nan 0.000 0.426 60 H N 3.675 122.691 119.070 -0.090 0.000 3.109 60 H HA 0.414 5.006 4.556 0.060 0.000 0.266 60 H C 0.451 175.705 175.328 -0.124 0.000 1.334 60 H CA 0.176 56.180 56.048 -0.073 0.000 1.456 60 H CB 0.857 30.611 29.762 -0.014 0.000 1.587 60 H HN 0.778 nan 8.280 nan 0.000 0.500 61 A N 4.085 126.864 122.820 -0.069 0.000 2.351 61 A HA 0.461 4.818 4.320 0.061 0.000 0.257 61 A C 0.398 177.912 177.584 -0.118 0.000 1.087 61 A CA -0.429 51.564 52.037 -0.072 0.000 0.798 61 A CB 0.514 19.483 19.000 -0.051 0.000 1.033 61 A HN 0.709 nan 8.150 nan 0.000 0.488 62 M N 1.831 121.329 119.600 -0.171 0.000 2.046 62 M HA 0.493 5.010 4.480 0.061 0.000 0.309 62 M C -0.366 175.763 176.300 -0.285 0.000 0.935 62 M CA -0.014 55.124 55.300 -0.269 0.000 0.915 62 M CB 1.774 34.168 32.600 -0.343 0.000 1.474 62 M HN 0.720 nan 8.290 nan 0.000 0.415 63 A N 3.269 125.931 122.820 -0.263 0.000 2.311 63 A HA 0.772 5.128 4.320 0.061 0.000 0.306 63 A C -0.937 176.560 177.584 -0.146 0.000 1.189 63 A CA -0.543 51.403 52.037 -0.153 0.000 0.791 63 A CB 0.464 19.438 19.000 -0.044 0.000 1.172 63 A HN 0.674 nan 8.150 nan 0.000 0.481 64 F N 2.251 122.208 119.950 0.012 0.000 2.571 64 F HA 0.113 4.678 4.527 0.064 0.000 0.384 64 F C 1.462 177.300 175.800 0.062 0.000 1.058 64 F CA 1.371 59.399 58.000 0.047 0.000 1.200 64 F CB 0.089 39.179 39.000 0.151 0.000 1.077 64 F HN 0.849 nan 8.300 nan 0.000 0.558 65 N N 1.906 120.743 118.700 0.228 0.000 2.753 65 N HA -0.224 4.552 4.740 0.061 0.000 0.251 65 N C 0.988 176.567 175.510 0.115 0.000 1.097 65 N CA 1.410 54.557 53.050 0.162 0.000 0.786 65 N CB -1.092 37.507 38.487 0.188 0.000 1.137 65 N HN 1.133 nan 8.380 nan 0.000 0.566 66 G N -2.556 106.292 108.800 0.080 0.000 2.179 66 G HA2 -0.289 3.707 3.960 0.061 0.000 0.260 66 G HA3 -0.289 3.707 3.960 0.061 0.000 0.260 66 G C 0.114 175.046 174.900 0.053 0.000 0.977 66 G CA 1.353 46.480 45.100 0.046 0.000 0.641 66 G HN 1.373 nan 8.290 nan 0.000 0.533 67 T N -2.533 112.073 114.554 0.087 0.000 2.908 67 T HA 0.722 5.108 4.350 0.061 0.000 0.290 67 T C -0.609 174.145 174.700 0.091 0.000 1.034 67 T CA -0.538 61.614 62.100 0.085 0.000 1.010 67 T CB 2.991 71.923 68.868 0.105 0.000 1.068 67 T HN 0.814 nan 8.240 nan 0.000 0.481 68 V N 4.244 124.197 119.914 0.066 0.000 2.350 68 V HA 0.467 4.623 4.120 0.061 0.000 0.285 68 V C -2.058 174.040 176.094 0.007 0.000 1.014 68 V CA -1.862 60.472 62.300 0.057 0.000 0.831 68 V CB 1.308 33.190 31.823 0.098 0.000 1.000 68 V HN 0.839 nan 8.190 nan 0.000 0.433 69 P HA 0.220 nan 4.420 nan 0.000 0.275 69 P C 0.381 177.760 177.300 0.131 0.000 1.266 69 P CA 0.007 63.118 63.100 0.018 0.000 0.793 69 P CB 0.877 32.546 31.700 -0.051 0.000 1.074 70 G N 0.563 109.487 108.800 0.206 0.000 2.664 70 G HA2 0.289 4.285 3.960 0.061 0.000 0.242 70 G HA3 0.289 4.285 3.960 0.061 0.000 0.242 70 G C -2.289 172.805 174.900 0.323 0.000 1.225 70 G CA -0.850 44.446 45.100 0.327 0.000 0.849 70 G HN 0.418 nan 8.290 nan 0.000 0.581 71 P HA 0.158 nan 4.420 nan 0.000 0.274 71 P C -0.416 177.012 177.300 0.212 0.000 1.237 71 P CA -0.653 62.617 63.100 0.283 0.000 0.793 71 P CB 1.242 33.083 31.700 0.234 0.000 0.977 72 L N 2.633 123.918 121.223 0.102 0.000 2.360 72 L HA 0.237 4.614 4.340 0.061 0.000 0.276 72 L C 0.293 177.156 176.870 -0.013 0.000 1.121 72 L CA 0.272 55.030 54.840 -0.136 0.000 0.845 72 L CB -0.248 41.631 42.059 -0.299 0.000 1.143 72 L HN 0.298 nan 8.230 nan 0.000 0.452 73 M N 5.020 124.562 119.600 -0.095 0.000 2.209 73 M HA 0.434 4.950 4.480 0.061 0.000 0.355 73 M C -0.932 175.346 176.300 -0.036 0.000 1.171 73 M CA -0.570 54.600 55.300 -0.216 0.000 1.069 73 M CB 1.617 33.688 32.600 -0.881 0.000 1.622 73 M HN 0.267 nan 8.290 nan 0.000 0.459 74 V N 4.567 124.652 119.914 0.284 0.000 2.487 74 V HA 0.695 4.852 4.120 0.061 0.000 0.298 74 V C -0.230 175.997 176.094 0.221 0.000 1.028 74 V CA -0.694 61.633 62.300 0.046 0.000 0.860 74 V CB 1.622 33.227 31.823 -0.364 0.000 0.991 74 V HN 0.758 nan 8.190 nan 0.000 0.427 75 V N 1.997 121.936 119.914 0.041 0.000 3.156 75 V HA 0.751 4.907 4.120 0.061 0.000 0.311 75 V C -0.964 175.038 176.094 -0.153 0.000 1.208 75 V CA -0.852 61.476 62.300 0.046 0.000 1.063 75 V CB 2.280 34.134 31.823 0.052 0.000 1.098 75 V HN 0.826 nan 8.190 nan 0.000 0.452 76 H N -0.327 118.772 119.070 0.048 0.000 2.651 76 H HA 0.560 5.131 4.556 0.025 0.000 0.353 76 H C -0.198 175.131 175.328 0.003 0.000 1.178 76 H CA -0.320 55.752 56.048 0.040 0.000 1.224 76 H CB 1.201 30.985 29.762 0.036 0.000 1.702 76 H HN 0.898 nan 8.280 nan 0.000 0.550 77 Q N 1.150 121.035 119.800 0.143 0.000 2.286 77 Q HA -0.096 4.280 4.340 0.061 0.000 0.290 77 Q C -0.332 175.669 176.000 0.002 0.000 1.049 77 Q CA 0.583 56.422 55.803 0.059 0.000 0.923 77 Q CB 0.180 28.967 28.738 0.081 0.000 1.183 77 Q HN 0.733 nan 8.270 nan 0.000 0.383 78 D N 1.418 121.764 120.400 -0.090 0.000 2.911 78 D HA -0.172 4.504 4.640 0.061 0.000 0.199 78 D C -0.764 175.386 176.300 -0.250 0.000 1.041 78 D CA 1.183 55.075 54.000 -0.180 0.000 1.013 78 D CB -0.613 40.132 40.800 -0.092 0.000 1.093 78 D HN 0.608 nan 8.370 nan 0.000 0.431 79 D N -0.606 119.698 120.400 -0.161 0.000 2.363 79 D HA 0.188 4.865 4.640 0.061 0.000 0.240 79 D C 0.418 176.501 176.300 -0.363 0.000 1.236 79 D CA 0.367 54.292 54.000 -0.126 0.000 0.927 79 D CB 0.209 40.999 40.800 -0.016 0.000 1.150 79 D HN 0.073 nan 8.370 nan 0.000 0.458 80 Y N 0.002 120.203 120.300 -0.164 0.000 2.360 80 Y HA 0.370 4.954 4.550 0.058 0.000 0.337 80 Y C 0.255 175.947 175.900 -0.347 0.000 1.039 80 Y CA -0.791 57.146 58.100 -0.272 0.000 1.109 80 Y CB 1.233 39.579 38.460 -0.190 0.000 1.201 80 Y HN 0.121 nan 8.280 nan 0.000 0.458 81 L N 3.755 124.652 121.223 -0.543 0.000 2.264 81 L HA 0.441 4.818 4.340 0.061 0.000 0.289 81 L C -0.518 176.151 176.870 -0.336 0.000 1.044 81 L CA -0.335 54.214 54.840 -0.485 0.000 0.807 81 L CB 0.788 42.308 42.059 -0.898 0.000 1.192 81 L HN 0.722 nan 8.230 nan 0.000 0.425 82 E N 5.221 125.367 120.200 -0.089 0.000 2.149 82 E HA 0.300 4.686 4.350 0.061 0.000 0.255 82 E C -1.562 175.071 176.600 0.056 0.000 0.888 82 E CA -0.766 55.614 56.400 -0.035 0.000 0.742 82 E CB 1.397 31.067 29.700 -0.050 0.000 1.164 82 E HN 0.524 nan 8.360 nan 0.000 0.422 83 L N 4.038 125.313 121.223 0.087 0.000 2.296 83 L HA 0.458 4.834 4.340 0.061 0.000 0.286 83 L C -0.739 176.200 176.870 0.115 0.000 1.023 83 L CA -0.058 54.872 54.840 0.151 0.000 0.812 83 L CB 1.833 44.015 42.059 0.206 0.000 1.223 83 L HN 0.346 nan 8.230 nan 0.000 0.421 84 T N 6.546 121.161 114.554 0.101 0.000 2.727 84 T HA 0.439 4.826 4.350 0.061 0.000 0.298 84 T C -0.550 174.208 174.700 0.097 0.000 0.942 84 T CA -0.007 62.142 62.100 0.082 0.000 0.997 84 T CB 0.374 69.277 68.868 0.059 0.000 0.917 84 T HN 0.453 nan 8.240 nan 0.000 0.487 85 L N 5.765 127.049 121.223 0.102 0.000 2.313 85 L HA 0.656 5.032 4.340 0.061 0.000 0.283 85 L C -1.062 175.872 176.870 0.106 0.000 1.013 85 L CA -0.500 54.412 54.840 0.120 0.000 0.816 85 L CB 0.824 42.969 42.059 0.144 0.000 1.236 85 L HN 0.586 nan 8.230 nan 0.000 0.419 86 I N 4.582 125.214 120.570 0.102 0.000 2.406 86 I HA 0.377 4.583 4.170 0.061 0.000 0.290 86 I C -0.471 175.693 176.117 0.077 0.000 0.999 86 I CA -0.532 60.816 61.300 0.081 0.000 1.124 86 I CB 1.683 39.722 38.000 0.066 0.000 1.289 86 I HN 0.529 nan 8.210 nan 0.000 0.441 87 N N 8.644 127.392 118.700 0.080 0.000 2.699 87 N HA 0.363 5.139 4.740 0.061 0.000 0.232 87 N C -2.621 172.931 175.510 0.071 0.000 1.027 87 N CA -2.214 50.889 53.050 0.089 0.000 0.920 87 N CB 1.051 39.620 38.487 0.137 0.000 1.148 87 N HN 0.195 nan 8.380 nan 0.000 0.509 88 P HA 0.054 nan 4.420 nan 0.000 0.269 88 P C 0.350 177.678 177.300 0.047 0.000 1.215 88 P CA 0.068 63.195 63.100 0.044 0.000 0.780 88 P CB 0.770 32.490 31.700 0.034 0.000 0.898 89 E N 0.450 120.673 120.200 0.039 0.000 2.333 89 E HA -0.147 4.239 4.350 0.061 0.000 0.198 89 E C 1.069 177.690 176.600 0.035 0.000 1.007 89 E CA 1.428 57.849 56.400 0.036 0.000 0.845 89 E CB -0.985 28.733 29.700 0.029 0.000 0.766 89 E HN 0.493 nan 8.360 nan 0.000 0.507 90 T N -1.331 113.244 114.554 0.034 0.000 2.995 90 T HA -0.042 4.345 4.350 0.061 0.000 0.269 90 T C 0.891 175.614 174.700 0.039 0.000 1.091 90 T CA 0.125 62.244 62.100 0.032 0.000 1.128 90 T CB -0.244 68.640 68.868 0.028 0.000 0.891 90 T HN -0.029 nan 8.240 nan 0.000 0.492 91 N N 2.096 120.826 118.700 0.050 0.000 2.399 91 N HA 0.228 5.005 4.740 0.061 0.000 0.250 91 N C 1.418 176.967 175.510 0.064 0.000 1.272 91 N CA 0.669 53.761 53.050 0.070 0.000 0.928 91 N CB 1.272 39.827 38.487 0.113 0.000 1.158 91 N HN 0.518 nan 8.380 nan 0.000 0.463 92 T N -2.910 111.684 114.554 0.067 0.000 2.971 92 T HA 0.329 4.715 4.350 0.061 0.000 0.252 92 T C 0.677 175.388 174.700 0.019 0.000 1.022 92 T CA 0.066 62.190 62.100 0.040 0.000 0.980 92 T CB 0.054 68.943 68.868 0.034 0.000 1.044 92 T HN 0.215 nan 8.240 nan 0.000 0.501 93 L N 1.625 122.848 121.223 -0.000 0.000 2.319 93 L HA 0.606 4.982 4.340 0.061 0.000 0.267 93 L C 0.196 176.913 176.870 -0.254 0.000 1.011 93 L CA -1.409 53.358 54.840 -0.121 0.000 0.818 93 L CB 1.895 43.844 42.059 -0.184 0.000 1.316 93 L HN 0.150 nan 8.230 nan 0.000 0.432 94 M N 2.184 121.652 119.600 -0.221 0.000 2.238 94 M HA 0.252 4.768 4.480 0.061 0.000 0.347 94 M C -0.997 175.057 176.300 -0.411 0.000 1.173 94 M CA 0.502 55.685 55.300 -0.195 0.000 1.147 94 M CB 0.160 32.702 32.600 -0.097 0.000 1.547 94 M HN 0.540 nan 8.290 nan 0.000 0.455 95 H N 2.818 121.901 119.070 0.021 0.000 2.946 95 H HA 0.588 5.181 4.556 0.062 0.000 0.365 95 H C -0.903 174.436 175.328 0.019 0.000 1.197 95 H CA -0.677 55.373 56.048 0.002 0.000 1.131 95 H CB 1.888 31.656 29.762 0.010 0.000 1.849 95 H HN 0.786 nan 8.280 nan 0.000 0.555 96 N N 0.356 119.165 118.700 0.181 0.000 3.439 96 N HA 0.387 5.164 4.740 0.061 0.000 0.313 96 N C -1.476 174.158 175.510 0.206 0.000 1.598 96 N CA -0.724 52.416 53.050 0.150 0.000 0.830 96 N CB 1.827 40.358 38.487 0.073 0.000 1.849 96 N HN 0.619 nan 8.380 nan 0.000 0.598 97 I N -0.654 119.980 120.570 0.106 0.000 2.607 97 I HA 0.397 4.603 4.170 0.061 0.000 0.290 97 I C -1.780 174.253 176.117 -0.141 0.000 1.129 97 I CA -0.532 60.754 61.300 -0.023 0.000 1.042 97 I CB 1.838 39.702 38.000 -0.226 0.000 1.242 97 I HN 0.400 nan 8.210 nan 0.000 0.421 98 D N 7.324 127.558 120.400 -0.278 0.000 2.425 98 D HA 0.362 5.038 4.640 0.061 0.000 0.240 98 D C -1.171 174.899 176.300 -0.382 0.000 1.080 98 D CA 0.236 54.072 54.000 -0.272 0.000 0.836 98 D CB 1.348 41.944 40.800 -0.340 0.000 1.125 98 D HN 0.164 nan 8.370 nan 0.000 0.525 99 F N 1.383 121.188 119.950 -0.242 0.000 2.391 99 F HA 0.205 4.767 4.527 0.058 0.000 0.359 99 F C 1.960 177.660 175.800 -0.167 0.000 1.122 99 F CA -0.436 57.403 58.000 -0.269 0.000 1.120 99 F CB 0.964 39.610 39.000 -0.589 0.000 1.142 99 F HN 0.489 nan 8.300 nan 0.000 0.483 100 H N 1.914 120.998 119.070 0.023 0.000 2.518 100 H HA -0.106 4.487 4.556 0.061 0.000 0.289 100 H C 1.907 177.201 175.328 -0.058 0.000 1.051 100 H CA 0.576 56.662 56.048 0.064 0.000 1.280 100 H CB 0.440 30.340 29.762 0.230 0.000 1.380 100 H HN 0.767 nan 8.280 nan 0.000 0.566 101 A N 1.057 123.731 122.820 -0.243 0.000 2.119 101 A HA 0.227 4.584 4.320 0.061 0.000 0.217 101 A C 1.418 178.639 177.584 -0.605 0.000 1.153 101 A CA 0.609 52.069 52.037 -0.961 0.000 0.692 101 A CB -0.056 18.362 19.000 -0.971 0.000 0.799 101 A HN 0.325 nan 8.150 nan 0.000 0.458 102 A N -0.938 121.496 122.820 -0.644 0.000 2.269 102 A HA 0.625 4.981 4.320 0.061 0.000 0.319 102 A C -0.058 177.353 177.584 -0.288 0.000 1.110 102 A CA -0.195 51.414 52.037 -0.713 0.000 0.847 102 A CB 0.508 18.764 19.000 -1.240 0.000 1.161 102 A HN 0.147 nan 8.150 nan 0.000 0.497 103 T N 0.603 115.055 114.554 -0.169 0.000 2.815 103 T HA 0.676 5.062 4.350 0.061 0.000 0.289 103 T C 0.048 174.721 174.700 -0.046 0.000 1.000 103 T CA 0.557 62.611 62.100 -0.076 0.000 0.958 103 T CB 0.892 69.739 68.868 -0.035 0.000 0.944 103 T HN 2.179 nan 8.240 nan 0.000 0.442 104 G N 1.897 110.675 108.800 -0.037 0.000 2.515 104 G HA2 0.416 4.412 3.960 0.061 0.000 0.686 104 G HA3 0.416 4.412 3.960 0.061 0.000 0.686 104 G C 0.179 175.072 174.900 -0.013 0.000 1.274 104 G CA -0.265 44.827 45.100 -0.014 0.000 0.874 104 G HN 1.764 nan 8.290 nan 0.000 0.631 105 A N -0.504 122.317 122.820 0.001 0.000 2.704 105 A HA 0.085 4.442 4.320 0.061 0.000 0.299 105 A C 1.530 179.117 177.584 0.004 0.000 1.507 105 A CA 1.672 53.714 52.037 0.008 0.000 0.776 105 A CB -1.879 17.131 19.000 0.016 0.000 1.027 105 A HN 2.588 nan 8.150 nan 0.000 0.475 106 L N -4.344 116.879 121.223 0.001 0.000 4.040 106 L HA -0.274 4.103 4.340 0.061 0.000 0.410 106 L C 1.628 178.493 176.870 -0.008 0.000 1.187 106 L CA 0.881 55.723 54.840 0.003 0.000 0.956 106 L CB -1.875 40.194 42.059 0.016 0.000 2.022 106 L HN 2.398 nan 8.230 nan 0.000 0.897 107 G N -2.100 106.683 108.800 -0.028 0.000 2.175 107 G HA2 0.099 4.095 3.960 0.061 0.000 0.244 107 G HA3 0.099 4.095 3.960 0.061 0.000 0.244 107 G C 1.026 175.904 174.900 -0.037 0.000 0.982 107 G CA 0.475 45.543 45.100 -0.054 0.000 0.641 107 G HN 1.715 nan 8.290 nan 0.000 0.527 108 G N -1.561 107.237 108.800 -0.003 0.000 2.296 108 G HA2 0.197 4.194 3.960 0.061 0.000 0.188 108 G HA3 0.197 4.194 3.960 0.061 0.000 0.188 108 G C 1.806 176.734 174.900 0.046 0.000 1.000 108 G CA 1.117 46.246 45.100 0.048 0.000 0.672 108 G HN 1.759 nan 8.290 nan 0.000 0.483 109 G N 0.952 109.762 108.800 0.017 0.000 2.422 109 G HA2 0.208 4.204 3.960 0.061 0.000 0.218 109 G HA3 0.208 4.204 3.960 0.061 0.000 0.218 109 G C 1.753 176.670 174.900 0.027 0.000 1.146 109 G CA 1.805 46.916 45.100 0.019 0.000 0.769 109 G HN 1.409 nan 8.290 nan 0.000 0.547 110 G N 0.330 109.145 108.800 0.024 0.000 2.471 110 G HA2 0.007 4.003 3.960 0.061 0.000 0.219 110 G HA3 0.007 4.003 3.960 0.061 0.000 0.219 110 G C 1.451 176.369 174.900 0.029 0.000 1.125 110 G CA 0.436 45.550 45.100 0.024 0.000 0.775 110 G HN 0.454 nan 8.290 nan 0.000 0.548 111 L N 0.605 121.851 121.223 0.039 0.000 2.766 111 L HA 0.213 4.590 4.340 0.061 0.000 0.242 111 L C 1.573 178.477 176.870 0.056 0.000 1.136 111 L CA 0.743 55.611 54.840 0.045 0.000 0.933 111 L CB 0.594 42.683 42.059 0.050 0.000 1.241 111 L HN 0.240 nan 8.230 nan 0.000 0.522 112 T N -5.058 109.533 114.554 0.061 0.000 3.231 112 T HA 0.212 4.598 4.350 0.061 0.000 0.292 112 T C 0.310 175.053 174.700 0.072 0.000 1.001 112 T CA -0.415 61.731 62.100 0.076 0.000 0.920 112 T CB -0.019 68.908 68.868 0.098 0.000 1.140 112 T HN 0.070 nan 8.240 nan 0.000 0.525 113 E N 2.727 122.958 120.200 0.051 0.000 2.159 113 E HA 0.336 4.722 4.350 0.061 0.000 0.272 113 E C -0.007 176.619 176.600 0.044 0.000 1.138 113 E CA -0.235 56.189 56.400 0.040 0.000 0.915 113 E CB 0.348 30.059 29.700 0.019 0.000 1.028 113 E HN 0.699 nan 8.360 nan 0.000 0.423 114 I N 0.572 121.179 120.570 0.061 0.000 2.436 114 I HA 0.397 4.604 4.170 0.061 0.000 0.289 114 I C -0.347 175.804 176.117 0.057 0.000 1.010 114 I CA -1.006 60.333 61.300 0.064 0.000 1.098 114 I CB 1.462 39.514 38.000 0.086 0.000 1.266 114 I HN 0.177 nan 8.210 nan 0.000 0.434 115 N N 5.961 124.684 118.700 0.040 0.000 2.424 115 N HA 0.350 5.126 4.740 0.061 0.000 0.257 115 N C -2.579 172.961 175.510 0.051 0.000 1.250 115 N CA -1.154 51.915 53.050 0.030 0.000 0.946 115 N CB 0.391 38.889 38.487 0.018 0.000 1.175 115 N HN 0.452 nan 8.380 nan 0.000 0.477 116 P HA 0.018 nan 4.420 nan 0.000 0.264 116 P C 0.561 177.888 177.300 0.045 0.000 1.183 116 P CA 0.886 64.022 63.100 0.060 0.000 0.763 116 P CB 0.405 32.136 31.700 0.050 0.000 0.807 117 G N 1.355 110.183 108.800 0.047 0.000 2.175 117 G HA2 -0.195 3.802 3.960 0.061 0.000 0.244 117 G HA3 -0.195 3.802 3.960 0.061 0.000 0.244 117 G C -0.081 174.842 174.900 0.038 0.000 0.982 117 G CA -0.285 44.838 45.100 0.038 0.000 0.641 117 G HN 0.550 nan 8.290 nan 0.000 0.527 118 E N -0.051 120.177 120.200 0.047 0.000 2.281 118 E HA 0.653 5.040 4.350 0.061 0.000 0.262 118 E C 0.016 176.649 176.600 0.055 0.000 0.933 118 E CA -0.832 55.596 56.400 0.046 0.000 0.809 118 E CB 1.616 31.343 29.700 0.045 0.000 1.242 118 E HN 0.482 nan 8.360 nan 0.000 0.418 119 K N -0.413 120.017 120.400 0.051 0.000 2.466 119 K HA 0.725 5.081 4.320 0.061 0.000 0.260 119 K C -1.001 175.633 176.600 0.057 0.000 1.011 119 K CA -0.751 55.571 56.287 0.058 0.000 0.871 119 K CB 2.397 34.928 32.500 0.052 0.000 1.404 119 K HN 0.393 nan 8.250 nan 0.000 0.450 120 T N 0.401 114.994 114.554 0.065 0.000 2.853 120 T HA 0.558 4.944 4.350 0.061 0.000 0.311 120 T C -1.725 173.016 174.700 0.068 0.000 1.307 120 T CA -0.814 61.325 62.100 0.064 0.000 1.019 120 T CB 0.968 69.880 68.868 0.072 0.000 1.264 120 T HN 0.571 nan 8.240 nan 0.000 0.497 121 I N 3.661 124.266 120.570 0.059 0.000 2.447 121 I HA 0.544 4.750 4.170 0.061 0.000 0.287 121 I C -1.116 175.041 176.117 0.067 0.000 1.023 121 I CA -0.931 60.405 61.300 0.060 0.000 1.083 121 I CB 1.875 39.896 38.000 0.036 0.000 1.245 121 I HN 0.388 nan 8.210 nan 0.000 0.434 122 L N 7.149 128.427 121.223 0.092 0.000 2.322 122 L HA 0.600 4.976 4.340 0.061 0.000 0.281 122 L C -0.544 176.381 176.870 0.091 0.000 1.014 122 L CA -0.202 54.705 54.840 0.111 0.000 0.815 122 L CB 1.482 43.647 42.059 0.176 0.000 1.247 122 L HN 0.589 nan 8.230 nan 0.000 0.421 123 R N 4.662 125.211 120.500 0.081 0.000 2.494 123 R HA 0.659 5.035 4.340 0.061 0.000 0.305 123 R C -1.739 174.646 176.300 0.142 0.000 0.959 123 R CA -0.567 55.561 56.100 0.047 0.000 0.864 123 R CB 1.160 31.469 30.300 0.014 0.000 1.159 123 R HN 0.667 nan 8.270 nan 0.000 0.446 124 F N 0.792 120.711 119.950 -0.052 0.000 2.599 124 F HA 0.501 5.067 4.527 0.064 0.000 0.311 124 F C -1.193 174.560 175.800 -0.078 0.000 1.076 124 F CA -1.249 56.713 58.000 -0.064 0.000 0.937 124 F CB 1.306 40.201 39.000 -0.175 0.000 1.282 124 F HN 0.274 nan 8.300 nan 0.000 0.460 125 K N 2.284 122.681 120.400 -0.005 0.000 2.297 125 K HA 0.657 5.014 4.320 0.061 0.000 0.286 125 K C -0.482 176.014 176.600 -0.174 0.000 1.053 125 K CA -0.500 55.557 56.287 -0.384 0.000 0.940 125 K CB 1.152 33.432 32.500 -0.366 0.000 1.019 125 K HN 0.932 nan 8.250 nan 0.000 0.475 126 A N 3.952 126.576 122.820 -0.327 0.000 2.922 126 A HA 0.091 4.448 4.320 0.061 0.000 0.298 126 A C 1.014 178.530 177.584 -0.113 0.000 1.588 126 A CA -0.415 51.534 52.037 -0.148 0.000 1.288 126 A CB -0.478 18.401 19.000 -0.201 0.000 1.130 126 A HN 0.928 nan 8.150 nan 0.000 0.557 127 T N -0.963 113.547 114.554 -0.073 0.000 3.023 127 T HA 0.079 4.465 4.350 0.061 0.000 0.266 127 T C 0.635 175.341 174.700 0.009 0.000 1.093 127 T CA 0.918 62.990 62.100 -0.046 0.000 1.129 127 T CB -0.193 68.657 68.868 -0.031 0.000 0.899 127 T HN 0.527 nan 8.240 nan 0.000 0.491 128 K N 2.354 122.776 120.400 0.037 0.000 2.345 128 K HA 0.476 4.833 4.320 0.061 0.000 0.255 128 K C -3.099 173.651 176.600 0.250 0.000 0.934 128 K CA -2.512 53.863 56.287 0.147 0.000 0.801 128 K CB 2.297 34.931 32.500 0.223 0.000 1.137 128 K HN 0.039 nan 8.250 nan 0.000 0.424 129 P HA 0.309 nan 4.420 nan 0.000 0.285 129 P C -0.275 177.074 177.300 0.082 0.000 1.259 129 P CA -0.018 63.244 63.100 0.270 0.000 0.794 129 P CB 1.554 33.431 31.700 0.295 0.000 0.940 130 G N 1.113 109.848 108.800 -0.109 0.000 2.343 130 G HA2 0.358 4.354 3.960 0.061 0.000 0.289 130 G HA3 0.358 4.354 3.960 0.061 0.000 0.289 130 G C -1.264 173.258 174.900 -0.630 0.000 1.295 130 G CA -0.339 44.107 45.100 -1.089 0.000 0.869 130 G HN 0.491 nan 8.290 nan 0.000 0.522 131 V N -2.114 117.328 119.914 -0.787 0.000 2.547 131 V HA 0.938 5.095 4.120 0.061 0.000 0.299 131 V C -0.671 175.141 176.094 -0.470 0.000 1.040 131 V CA -1.013 61.085 62.300 -0.336 0.000 0.913 131 V CB 1.021 32.718 31.823 -0.210 0.000 0.992 131 V HN 0.768 nan 8.190 nan 0.000 0.449 132 F N 1.390 121.306 119.950 -0.056 0.000 2.591 132 F HA 0.635 5.194 4.527 0.055 0.000 0.309 132 F C 0.067 175.855 175.800 -0.019 0.000 1.098 132 F CA -1.060 56.951 58.000 0.017 0.000 0.937 132 F CB 2.226 41.275 39.000 0.080 0.000 1.250 132 F HN 0.412 nan 8.300 nan 0.000 0.447 133 V N 2.761 122.744 119.914 0.115 0.000 2.843 133 V HA 0.069 4.225 4.120 0.061 0.000 0.305 133 V C -0.658 175.309 176.094 -0.211 0.000 1.065 133 V CA -0.041 62.177 62.300 -0.138 0.000 1.116 133 V CB 0.544 32.221 31.823 -0.242 0.000 0.968 133 V HN 0.647 nan 8.190 nan 0.000 0.487 134 Y N 2.790 122.928 120.300 -0.270 0.000 2.536 134 Y HA 0.888 5.471 4.550 0.056 0.000 0.347 134 Y C -0.542 175.193 175.900 -0.275 0.000 1.000 134 Y CA -1.483 56.331 58.100 -0.477 0.000 1.051 134 Y CB 1.541 39.522 38.460 -0.799 0.000 1.259 134 Y HN 0.864 nan 8.280 nan 0.000 0.468 135 H N -0.483 118.555 119.070 -0.053 0.000 2.987 135 H HA 0.457 5.049 4.556 0.060 0.000 0.316 135 H C -1.618 173.855 175.328 0.242 0.000 1.380 135 H CA -1.506 54.627 56.048 0.142 0.000 1.160 135 H CB 0.604 30.388 29.762 0.035 0.000 1.865 135 H HN 1.126 nan 8.280 nan 0.000 0.521 136 C N 1.774 121.396 119.300 0.536 0.000 2.652 136 C HA 0.788 5.284 4.460 0.061 0.000 0.412 136 C C 0.635 175.825 174.990 0.333 0.000 1.294 136 C CA 0.708 59.943 59.018 0.361 0.000 2.127 136 C CB -0.977 26.930 27.740 0.279 0.000 2.691 136 C HN 1.003 nan 8.230 nan 0.000 0.615 137 A N 6.610 129.526 122.820 0.160 0.000 3.124 137 A HA 0.527 4.883 4.320 0.061 0.000 0.295 137 A C -2.962 174.628 177.584 0.011 0.000 1.199 137 A CA -0.693 51.427 52.037 0.138 0.000 0.845 137 A CB 0.304 19.435 19.000 0.218 0.000 1.381 137 A HN 0.706 nan 8.150 nan 0.000 0.537 138 P HA 0.384 nan 4.420 nan 0.000 0.276 138 P C -2.716 174.557 177.300 -0.046 0.000 1.243 138 P CA -1.217 61.800 63.100 -0.137 0.000 0.768 138 P CB 0.231 31.730 31.700 -0.335 0.000 0.856 139 P HA -0.016 nan 4.420 nan 0.000 0.260 139 P C 1.167 178.479 177.300 0.020 0.000 1.172 139 P CA 1.527 64.635 63.100 0.014 0.000 0.760 139 P CB -0.043 31.663 31.700 0.010 0.000 0.773 140 G N 3.035 111.861 108.800 0.042 0.000 2.199 140 G HA2 -0.258 3.738 3.960 0.061 0.000 0.254 140 G HA3 -0.258 3.738 3.960 0.061 0.000 0.254 140 G C 0.521 175.479 174.900 0.097 0.000 0.982 140 G CA 0.046 45.178 45.100 0.053 0.000 0.632 140 G HN 0.489 nan 8.290 nan 0.000 0.529 141 M N 0.590 120.264 119.600 0.124 0.000 2.687 141 M HA 0.313 4.830 4.480 0.061 0.000 0.413 141 M C 1.860 178.343 176.300 0.306 0.000 1.216 141 M CA -0.002 55.456 55.300 0.265 0.000 0.871 141 M CB 0.464 33.237 32.600 0.289 0.000 1.481 141 M HN 0.054 nan 8.290 nan 0.000 0.521 142 V N 2.422 122.451 119.914 0.192 0.000 2.223 142 V HA -0.138 4.019 4.120 0.061 0.000 0.244 142 V C -0.367 175.851 176.094 0.205 0.000 1.045 142 V CA 2.200 64.603 62.300 0.171 0.000 1.000 142 V CB -1.708 30.196 31.823 0.135 0.000 0.635 142 V HN 0.247 nan 8.190 nan 0.000 0.445 143 P HA -0.193 nan 4.420 nan 0.000 0.220 143 P C 1.411 178.850 177.300 0.232 0.000 1.148 143 P CA 1.554 64.733 63.100 0.132 0.000 0.803 143 P CB -0.176 31.561 31.700 0.062 0.000 0.782 144 W N 1.248 122.627 121.300 0.132 0.000 2.358 144 W HA -0.159 4.539 4.660 0.063 0.000 0.303 144 W C 2.460 179.074 176.519 0.158 0.000 1.208 144 W CA 1.562 59.000 57.345 0.154 0.000 1.274 144 W CB -1.224 28.394 29.460 0.262 0.000 1.138 144 W HN 0.096 nan 8.180 nan 0.000 0.515 145 H N -1.340 117.743 119.070 0.021 0.000 2.357 145 H HA -0.138 4.454 4.556 0.060 0.000 0.301 145 H C 2.184 177.473 175.328 -0.066 0.000 1.082 145 H CA 2.038 58.011 56.048 -0.125 0.000 1.342 145 H CB -0.507 29.259 29.762 0.007 0.000 1.389 145 H HN 0.008 nan 8.280 nan 0.000 0.511 146 V N 1.282 121.268 119.914 0.120 0.000 2.295 146 V HA -0.191 3.966 4.120 0.061 0.000 0.246 146 V C 2.722 178.817 176.094 0.002 0.000 1.049 146 V CA 1.691 64.012 62.300 0.035 0.000 1.024 146 V CB -0.498 31.285 31.823 -0.067 0.000 0.648 146 V HN 0.387 nan 8.190 nan 0.000 0.447 147 V N -2.724 117.217 119.914 0.045 0.000 3.573 147 V HA 0.095 4.251 4.120 0.061 0.000 0.270 147 V C 1.626 177.812 176.094 0.153 0.000 1.221 147 V CA 1.389 63.748 62.300 0.098 0.000 1.163 147 V CB -0.161 31.807 31.823 0.243 0.000 0.847 147 V HN 0.420 nan 8.190 nan 0.000 0.468 148 S N 0.917 116.634 115.700 0.029 0.000 2.634 148 S HA 0.471 4.977 4.470 0.061 0.000 0.221 148 S C 1.579 176.230 174.600 0.085 0.000 0.952 148 S CA 0.672 58.885 58.200 0.022 0.000 0.930 148 S CB 0.173 63.164 63.200 -0.348 0.000 0.780 148 S HN 1.334 nan 8.310 nan 0.000 0.498 149 G N 1.543 110.372 108.800 0.049 0.000 2.159 149 G HA2 -0.253 3.743 3.960 0.061 0.000 0.227 149 G HA3 -0.253 3.743 3.960 0.061 0.000 0.227 149 G C 0.205 175.106 174.900 0.003 0.000 0.986 149 G CA 0.033 45.146 45.100 0.022 0.000 0.651 149 G HN 0.491 nan 8.290 nan 0.000 0.523 150 M N 1.678 121.269 119.600 -0.016 0.000 3.586 150 M HA 0.423 4.939 4.480 0.061 0.000 0.225 150 M C 0.255 176.714 176.300 0.265 0.000 1.428 150 M CA 0.095 55.383 55.300 -0.020 0.000 1.613 150 M CB -0.622 31.881 32.600 -0.162 0.000 1.063 150 M HN 0.568 nan 8.290 nan 0.000 0.593 151 N N -0.164 118.692 118.700 0.260 0.000 2.710 151 N HA 0.871 5.647 4.740 0.061 0.000 0.257 151 N C -0.816 174.601 175.510 -0.154 0.000 1.327 151 N CA -0.858 52.258 53.050 0.109 0.000 0.861 151 N CB 1.401 39.898 38.487 0.017 0.000 1.532 151 N HN 0.176 nan 8.380 nan 0.000 0.499 152 G N -0.789 107.556 108.800 -0.758 0.000 2.772 152 G HA2 0.896 4.892 3.960 0.061 0.000 0.284 152 G HA3 0.896 4.892 3.960 0.061 0.000 0.284 152 G C -1.764 172.610 174.900 -0.877 0.000 1.217 152 G CA -0.290 44.318 45.100 -0.820 0.000 0.831 152 G HN 1.078 nan 8.290 nan 0.000 0.523 153 A N -1.026 121.361 122.820 -0.721 0.000 2.609 153 A HA 0.818 5.174 4.320 0.061 0.000 0.291 153 A C -1.099 176.435 177.584 -0.084 0.000 1.096 153 A CA -0.144 51.676 52.037 -0.361 0.000 0.684 153 A CB 1.214 19.972 19.000 -0.403 0.000 1.282 153 A HN 1.920 nan 8.150 nan 0.000 0.412 154 I N -1.830 118.782 120.570 0.071 0.000 2.892 154 I HA 0.859 5.065 4.170 0.061 0.000 0.306 154 I C -0.696 175.450 176.117 0.048 0.000 1.078 154 I CA -1.099 60.243 61.300 0.070 0.000 1.032 154 I CB 2.231 40.343 38.000 0.187 0.000 1.229 154 I HN 0.777 nan 8.210 nan 0.000 0.435 155 M N 4.905 124.500 119.600 -0.008 0.000 2.253 155 M HA 0.558 5.074 4.480 0.061 0.000 0.314 155 M C -1.845 174.488 176.300 0.055 0.000 1.019 155 M CA -0.703 54.613 55.300 0.027 0.000 0.932 155 M CB 1.799 34.364 32.600 -0.058 0.000 1.606 155 M HN 0.547 nan 8.290 nan 0.000 0.430 156 V N 6.828 126.842 119.914 0.165 0.000 2.277 156 V HA 0.326 4.482 4.120 0.061 0.000 0.269 156 V C -0.025 176.183 176.094 0.190 0.000 1.036 156 V CA -0.576 61.802 62.300 0.130 0.000 0.821 156 V CB 0.642 32.572 31.823 0.178 0.000 1.052 156 V HN 0.828 nan 8.190 nan 0.000 0.462 157 L N 7.128 128.356 121.223 0.009 0.000 2.417 157 L HA 0.338 4.714 4.340 0.061 0.000 0.268 157 L C -2.055 174.889 176.870 0.125 0.000 1.158 157 L CA -1.515 53.333 54.840 0.012 0.000 0.819 157 L CB 0.885 42.820 42.059 -0.207 0.000 1.112 157 L HN 0.368 nan 8.230 nan 0.000 0.458 158 P HA 0.085 nan 4.420 nan 0.000 0.269 158 P C 0.001 177.425 177.300 0.207 0.000 1.215 158 P CA -0.202 62.984 63.100 0.143 0.000 0.780 158 P CB 0.496 32.250 31.700 0.090 0.000 0.898 159 R N 1.480 122.074 120.500 0.156 0.000 2.152 159 R HA -0.119 4.258 4.340 0.061 0.000 0.232 159 R C 0.887 177.219 176.300 0.054 0.000 1.117 159 R CA 1.141 57.297 56.100 0.095 0.000 0.981 159 R CB -0.186 30.131 30.300 0.028 0.000 0.870 159 R HN 0.557 nan 8.270 nan 0.000 0.451 160 E N 0.503 120.755 120.200 0.087 0.000 2.403 160 E HA 0.129 4.515 4.350 0.061 0.000 0.188 160 E C 0.758 177.441 176.600 0.138 0.000 1.056 160 E CA 0.315 56.783 56.400 0.114 0.000 0.892 160 E CB 0.350 30.133 29.700 0.139 0.000 1.049 160 E HN 0.414 nan 8.360 nan 0.000 0.465 161 G N 1.118 109.970 108.800 0.088 0.000 2.796 161 G HA2 -0.289 3.707 3.960 0.061 0.000 0.226 161 G HA3 -0.289 3.707 3.960 0.061 0.000 0.226 161 G C -0.219 174.618 174.900 -0.106 0.000 1.381 161 G CA -0.596 44.492 45.100 -0.020 0.000 0.867 161 G HN 0.207 nan 8.290 nan 0.000 0.552 162 L N 0.564 121.628 121.223 -0.265 0.000 2.417 162 L HA 0.587 4.963 4.340 0.061 0.000 0.268 162 L C 0.717 177.351 176.870 -0.393 0.000 1.158 162 L CA -0.261 54.361 54.840 -0.363 0.000 0.819 162 L CB 0.867 42.688 42.059 -0.397 0.000 1.112 162 L HN 0.705 nan 8.230 nan 0.000 0.458 163 H N -1.138 117.840 119.070 -0.154 0.000 2.946 163 H HA 0.274 4.867 4.556 0.062 0.000 0.365 163 H C -0.770 174.535 175.328 -0.039 0.000 1.197 163 H CA -0.897 55.087 56.048 -0.106 0.000 1.131 163 H CB 1.356 31.082 29.762 -0.059 0.000 1.849 163 H HN 0.630 nan 8.280 nan 0.000 0.555 164 D N -0.299 120.077 120.400 -0.039 0.000 2.376 164 D HA 0.099 4.775 4.640 0.061 0.000 0.268 164 D C 1.591 177.935 176.300 0.073 0.000 1.252 164 D CA -0.144 53.797 54.000 -0.099 0.000 1.041 164 D CB -0.130 40.499 40.800 -0.285 0.000 1.109 164 D HN 0.652 nan 8.370 nan 0.000 0.552 165 G N -1.499 107.335 108.800 0.057 0.000 2.598 165 G HA2 -0.123 3.873 3.960 0.061 0.000 0.215 165 G HA3 -0.123 3.873 3.960 0.061 0.000 0.215 165 G C 0.855 175.787 174.900 0.055 0.000 1.131 165 G CA 0.224 45.368 45.100 0.073 0.000 0.785 165 G HN 0.290 nan 8.290 nan 0.000 0.539 166 K N -0.302 120.123 120.400 0.043 0.000 2.676 166 K HA 0.297 4.654 4.320 0.061 0.000 0.205 166 K C 1.222 177.836 176.600 0.023 0.000 1.084 166 K CA 0.242 56.546 56.287 0.028 0.000 1.057 166 K CB 0.941 33.456 32.500 0.026 0.000 0.791 166 K HN 0.268 nan 8.250 nan 0.000 0.484 167 G N 1.301 110.118 108.800 0.028 0.000 2.268 167 G HA2 -0.299 3.697 3.960 0.061 0.000 0.240 167 G HA3 -0.299 3.697 3.960 0.061 0.000 0.240 167 G C 0.208 175.189 174.900 0.134 0.000 1.010 167 G CA -0.051 45.058 45.100 0.015 0.000 0.618 167 G HN 0.261 nan 8.290 nan 0.000 0.516 168 K N 1.799 122.258 120.400 0.099 0.000 2.368 168 K HA 0.654 5.010 4.320 0.061 0.000 0.282 168 K C 0.859 177.468 176.600 0.015 0.000 1.035 168 K CA 0.583 56.909 56.287 0.066 0.000 0.973 168 K CB 0.974 33.467 32.500 -0.013 0.000 0.957 168 K HN 0.745 nan 8.250 nan 0.000 0.474 169 A N 4.274 127.040 122.820 -0.089 0.000 2.511 169 A HA 0.207 4.563 4.320 0.061 0.000 0.242 169 A C -0.532 176.825 177.584 -0.378 0.000 1.069 169 A CA 0.059 51.815 52.037 -0.469 0.000 0.763 169 A CB -0.152 18.634 19.000 -0.358 0.000 1.001 169 A HN 0.677 nan 8.150 nan 0.000 0.498 170 L N 2.644 123.590 121.223 -0.462 0.000 2.325 170 L HA 0.436 4.813 4.340 0.061 0.000 0.281 170 L C -0.301 176.452 176.870 -0.195 0.000 1.004 170 L CA -0.273 54.306 54.840 -0.434 0.000 0.823 170 L CB 2.155 43.744 42.059 -0.782 0.000 1.236 170 L HN 0.691 nan 8.230 nan 0.000 0.415 171 T N 1.820 116.373 114.554 -0.002 0.000 2.791 171 T HA 0.412 4.798 4.350 0.061 0.000 0.288 171 T C -0.548 174.287 174.700 0.225 0.000 0.999 171 T CA -0.483 61.613 62.100 -0.007 0.000 0.952 171 T CB 0.454 69.269 68.868 -0.089 0.000 0.938 171 T HN 0.304 nan 8.240 nan 0.000 0.444 172 Y N 0.852 121.312 120.300 0.268 0.000 2.301 172 Y HA 0.471 5.044 4.550 0.038 0.000 0.328 172 Y C 0.785 176.686 175.900 0.001 0.000 1.242 172 Y CA -1.000 57.136 58.100 0.060 0.000 1.323 172 Y CB 0.526 38.970 38.460 -0.027 0.000 1.266 172 Y HN 0.413 nan 8.280 nan 0.000 0.527 173 D N 0.898 121.377 120.400 0.132 0.000 2.213 173 D HA -0.014 4.662 4.640 0.061 0.000 0.205 173 D C 0.062 176.435 176.300 0.121 0.000 0.961 173 D CA 1.135 55.178 54.000 0.072 0.000 0.853 173 D CB 0.289 41.117 40.800 0.045 0.000 0.967 173 D HN 0.743 nan 8.370 nan 0.000 0.496 174 K N -0.225 120.281 120.400 0.176 0.000 2.556 174 K HA 0.559 4.915 4.320 0.061 0.000 0.274 174 K C -1.499 175.093 176.600 -0.012 0.000 0.966 174 K CA -0.830 55.508 56.287 0.085 0.000 0.865 174 K CB 2.450 34.916 32.500 -0.057 0.000 1.444 174 K HN -0.073 nan 8.250 nan 0.000 0.433 175 I N 1.444 121.918 120.570 -0.160 0.000 2.647 175 I HA 0.503 4.709 4.170 0.061 0.000 0.295 175 I C -1.878 174.052 176.117 -0.311 0.000 1.078 175 I CA -0.912 60.224 61.300 -0.274 0.000 1.048 175 I CB 1.587 39.384 38.000 -0.339 0.000 1.239 175 I HN 0.717 nan 8.210 nan 0.000 0.421 176 Y N 5.890 126.156 120.300 -0.056 0.000 2.499 176 Y HA 0.415 5.012 4.550 0.078 0.000 0.347 176 Y C -1.134 174.748 175.900 -0.029 0.000 0.987 176 Y CA -0.507 57.538 58.100 -0.091 0.000 1.044 176 Y CB 1.806 40.166 38.460 -0.166 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.653 122.950 120.300 -0.005 0.000 2.356 177 Y HA 0.643 5.230 4.550 0.062 0.000 0.334 177 Y C -1.402 174.405 175.900 -0.154 0.000 0.958 177 Y CA -1.815 56.243 58.100 -0.071 0.000 1.196 177 Y CB 0.747 39.174 38.460 -0.055 0.000 1.137 177 Y HN 0.344 nan 8.280 nan 0.000 0.485 178 V N 6.696 126.331 119.914 -0.464 0.000 2.318 178 V HA 0.515 4.672 4.120 0.061 0.000 0.271 178 V C 0.584 176.116 176.094 -0.937 0.000 1.030 178 V CA -0.405 61.443 62.300 -0.754 0.000 0.844 178 V CB 0.902 32.243 31.823 -0.802 0.000 1.015 178 V HN 0.986 nan 8.190 nan 0.000 0.460 179 G N 3.603 111.826 108.800 -0.963 0.000 2.322 179 G HA2 0.537 4.533 3.960 0.061 0.000 0.309 179 G HA3 0.537 4.533 3.960 0.061 0.000 0.309 179 G C -0.540 174.194 174.900 -0.278 0.000 1.121 179 G CA -0.317 44.417 45.100 -0.611 0.000 0.886 179 G HN 0.702 nan 8.290 nan 0.000 0.447 180 E N 1.199 121.329 120.200 -0.116 0.000 2.166 180 E HA 0.458 4.844 4.350 0.061 0.000 0.275 180 E C -0.826 175.740 176.600 -0.055 0.000 0.941 180 E CA -0.715 55.742 56.400 0.095 0.000 0.784 180 E CB 1.361 31.263 29.700 0.337 0.000 1.115 180 E HN 0.337 nan 8.360 nan 0.000 0.399 181 Q N 3.496 123.197 119.800 -0.165 0.000 2.321 181 Q HA 0.208 4.584 4.340 0.061 0.000 0.270 181 Q C -1.822 173.894 176.000 -0.473 0.000 1.032 181 Q CA -0.827 54.740 55.803 -0.394 0.000 0.784 181 Q CB 1.345 29.691 28.738 -0.654 0.000 1.264 181 Q HN 0.558 nan 8.270 nan 0.000 0.448 182 D N 3.280 123.450 120.400 -0.383 0.000 2.249 182 D HA 0.310 4.986 4.640 0.061 0.000 0.246 182 D C -0.795 175.242 176.300 -0.438 0.000 1.114 182 D CA -0.100 53.691 54.000 -0.348 0.000 0.854 182 D CB 0.459 41.160 40.800 -0.164 0.000 1.132 182 D HN 0.220 nan 8.370 nan 0.000 0.461 183 F N 0.924 120.694 119.950 -0.300 0.000 2.538 183 F HA 0.373 4.936 4.527 0.060 0.000 0.325 183 F C -0.445 175.115 175.800 -0.400 0.000 1.066 183 F CA -1.094 56.789 58.000 -0.195 0.000 0.946 183 F CB 1.641 40.540 39.000 -0.168 0.000 1.199 183 F HN 0.200 nan 8.300 nan 0.000 0.473 184 Y N 1.568 122.040 120.300 0.287 0.000 2.748 184 Y HA 0.470 5.056 4.550 0.060 0.000 0.359 184 Y C -0.656 175.360 175.900 0.192 0.000 1.030 184 Y CA -0.875 57.348 58.100 0.204 0.000 1.169 184 Y CB 1.001 39.552 38.460 0.151 0.000 1.127 184 Y HN 0.133 nan 8.280 nan 0.000 0.644 185 V N 4.118 124.196 119.914 0.272 0.000 2.406 185 V HA 0.319 4.475 4.120 0.061 0.000 0.272 185 V C -2.107 174.213 176.094 0.377 0.000 1.043 185 V CA -2.278 60.169 62.300 0.246 0.000 0.915 185 V CB 1.056 32.882 31.823 0.006 0.000 0.988 185 V HN 0.379 nan 8.190 nan 0.000 0.466 186 P HA 0.233 nan 4.420 nan 0.000 0.267 186 P C -0.388 177.079 177.300 0.280 0.000 1.200 186 P CA 0.008 63.287 63.100 0.299 0.000 0.772 186 P CB 0.553 32.456 31.700 0.338 0.000 0.855 187 R N 1.475 122.065 120.500 0.150 0.000 2.711 187 R HA 0.328 4.704 4.340 0.061 0.000 0.284 187 R C 0.168 176.473 176.300 0.009 0.000 0.968 187 R CA -0.795 55.318 56.100 0.022 0.000 0.924 187 R CB 1.084 31.333 30.300 -0.084 0.000 1.162 187 R HN 0.517 nan 8.270 nan 0.000 0.465 188 D N 0.499 120.881 120.400 -0.030 0.000 2.376 188 D HA -0.032 4.644 4.640 0.061 0.000 0.268 188 D C 0.596 176.876 176.300 -0.033 0.000 1.252 188 D CA -0.248 53.736 54.000 -0.027 0.000 1.041 188 D CB 0.506 41.283 40.800 -0.039 0.000 1.109 188 D HN 0.280 nan 8.370 nan 0.000 0.552 189 E N -0.978 119.206 120.200 -0.028 0.000 2.208 189 E HA -0.073 4.313 4.350 0.061 0.000 0.193 189 E C 0.829 177.408 176.600 -0.036 0.000 0.988 189 E CA 0.645 57.030 56.400 -0.026 0.000 0.828 189 E CB -0.354 29.335 29.700 -0.018 0.000 0.763 189 E HN 0.395 nan 8.360 nan 0.000 0.478 190 N N -0.240 118.433 118.700 -0.045 0.000 2.322 190 N HA 0.076 4.852 4.740 0.061 0.000 0.194 190 N C 0.806 176.269 175.510 -0.078 0.000 1.126 190 N CA 0.768 53.787 53.050 -0.052 0.000 0.845 190 N CB 0.881 39.341 38.487 -0.046 0.000 0.976 190 N HN 0.209 nan 8.380 nan 0.000 0.475 191 G N 0.218 108.960 108.800 -0.097 0.000 2.143 191 G HA2 -0.262 3.734 3.960 0.061 0.000 0.248 191 G HA3 -0.262 3.734 3.960 0.061 0.000 0.248 191 G C -0.051 174.694 174.900 -0.260 0.000 0.991 191 G CA -0.006 45.001 45.100 -0.154 0.000 0.689 191 G HN 0.112 nan 8.290 nan 0.000 0.522 192 K N -0.156 120.123 120.400 -0.203 0.000 2.118 192 K HA 0.460 4.817 4.320 0.061 0.000 0.267 192 K C 0.270 176.746 176.600 -0.207 0.000 0.991 192 K CA -0.815 55.336 56.287 -0.225 0.000 0.916 192 K CB 0.674 33.117 32.500 -0.095 0.000 1.041 192 K HN 0.259 nan 8.250 nan 0.000 0.455 193 Y N 1.645 121.956 120.300 0.018 0.000 2.511 193 Y HA -0.004 4.583 4.550 0.062 0.000 0.332 193 Y C 1.157 177.048 175.900 -0.015 0.000 1.177 193 Y CA 0.332 58.450 58.100 0.030 0.000 1.422 193 Y CB 0.497 38.988 38.460 0.052 0.000 1.271 193 Y HN 0.165 nan 8.280 nan 0.000 0.550 194 K N 3.747 124.231 120.400 0.140 0.000 2.185 194 K HA 0.306 4.662 4.320 0.061 0.000 0.271 194 K C -0.533 175.970 176.600 -0.160 0.000 1.013 194 K CA -0.707 55.529 56.287 -0.085 0.000 0.943 194 K CB 0.885 33.272 32.500 -0.188 0.000 0.998 194 K HN 0.533 nan 8.250 nan 0.000 0.468 195 K N 1.766 121.977 120.400 -0.315 0.000 2.203 195 K HA 0.389 4.746 4.320 0.061 0.000 0.251 195 K C -1.303 175.052 176.600 -0.408 0.000 0.944 195 K CA -0.694 55.470 56.287 -0.205 0.000 0.829 195 K CB 1.139 33.588 32.500 -0.085 0.000 1.125 195 K HN 0.378 nan 8.250 nan 0.000 0.430 196 Y N 0.137 120.545 120.300 0.180 0.000 2.477 196 Y HA 0.148 4.734 4.550 0.060 0.000 0.347 196 Y C 0.978 177.028 175.900 0.251 0.000 0.981 196 Y CA -0.752 57.464 58.100 0.193 0.000 1.033 196 Y CB 1.983 40.543 38.460 0.167 0.000 1.245 196 Y HN 0.657 nan 8.280 nan 0.000 0.455 197 E N 1.716 122.075 120.200 0.264 0.000 2.046 197 E HA 0.046 4.432 4.350 0.061 0.000 0.190 197 E C 0.128 176.816 176.600 0.146 0.000 0.982 197 E CA 1.051 57.560 56.400 0.182 0.000 0.800 197 E CB 0.190 29.954 29.700 0.107 0.000 0.756 197 E HN 0.566 nan 8.360 nan 0.000 0.449 198 A N 0.372 123.195 122.820 0.005 0.000 2.356 198 A HA 0.384 4.741 4.320 0.061 0.000 0.323 198 A C -2.162 175.137 177.584 -0.475 0.000 1.119 198 A CA -1.471 50.479 52.037 -0.146 0.000 0.790 198 A CB 0.836 19.811 19.000 -0.042 0.000 1.273 198 A HN -0.181 nan 8.150 nan 0.000 0.452 199 P HA -0.158 nan 4.420 nan 0.000 0.216 199 P C 1.636 178.929 177.300 -0.011 0.000 1.150 199 P CA 2.211 65.103 63.100 -0.347 0.000 0.843 199 P CB 0.178 31.838 31.700 -0.066 0.000 0.787 200 G N -0.153 108.648 108.800 0.002 0.000 2.422 200 G HA2 -0.233 3.763 3.960 0.061 0.000 0.218 200 G HA3 -0.233 3.763 3.960 0.061 0.000 0.218 200 G C 1.119 175.986 174.900 -0.054 0.000 1.146 200 G CA 0.796 45.903 45.100 0.011 0.000 0.769 200 G HN 0.189 nan 8.290 nan 0.000 0.547 201 D N 1.022 121.378 120.400 -0.074 0.000 2.218 201 D HA -0.019 4.657 4.640 0.061 0.000 0.204 201 D C 2.591 178.720 176.300 -0.284 0.000 0.976 201 D CA 1.112 55.083 54.000 -0.048 0.000 0.853 201 D CB -0.226 40.645 40.800 0.119 0.000 0.939 201 D HN 0.368 nan 8.370 nan 0.000 0.481 202 A N -0.433 122.075 122.820 -0.519 0.000 2.123 202 A HA -0.057 4.299 4.320 0.061 0.000 0.214 202 A C 1.926 179.276 177.584 -0.391 0.000 1.152 202 A CA 0.177 51.654 52.037 -0.935 0.000 0.728 202 A CB -0.626 17.973 19.000 -0.669 0.000 0.814 202 A HN 0.263 nan 8.150 nan 0.000 0.464 203 Y N 1.308 121.377 120.300 -0.385 0.000 2.030 203 Y HA -0.308 4.278 4.550 0.060 0.000 0.274 203 Y C 2.388 178.032 175.900 -0.427 0.000 1.153 203 Y CA 2.467 60.207 58.100 -0.600 0.000 1.115 203 Y CB -0.038 37.918 38.460 -0.839 0.000 0.969 203 Y HN 0.337 nan 8.280 nan 0.000 0.488 204 E N 0.209 120.215 120.200 -0.323 0.000 2.085 204 E HA -0.219 4.167 4.350 0.061 0.000 0.194 204 E C 1.844 178.291 176.600 -0.255 0.000 0.994 204 E CA 1.599 57.816 56.400 -0.305 0.000 0.801 204 E CB -0.521 29.126 29.700 -0.088 0.000 0.743 204 E HN 0.619 nan 8.360 nan 0.000 0.453 205 D N 0.026 120.330 120.400 -0.161 0.000 2.144 205 D HA -0.084 4.592 4.640 0.061 0.000 0.199 205 D C 1.888 178.149 176.300 -0.064 0.000 0.984 205 D CA 1.270 55.238 54.000 -0.053 0.000 0.834 205 D CB -0.335 40.512 40.800 0.079 0.000 0.955 205 D HN 0.141 nan 8.370 nan 0.000 0.465 206 T N 0.241 114.710 114.554 -0.142 0.000 2.812 206 T HA -0.056 4.331 4.350 0.061 0.000 0.264 206 T C 2.269 176.890 174.700 -0.132 0.000 1.042 206 T CA 0.512 62.582 62.100 -0.051 0.000 1.140 206 T CB -0.254 68.636 68.868 0.036 0.000 0.870 206 T HN -0.042 nan 8.240 nan 0.000 0.445 207 V N 1.865 121.564 119.914 -0.358 0.000 2.332 207 V HA -0.234 3.922 4.120 0.061 0.000 0.248 207 V C 2.502 178.477 176.094 -0.199 0.000 1.055 207 V CA 1.821 63.906 62.300 -0.359 0.000 1.038 207 V CB -0.579 30.893 31.823 -0.586 0.000 0.651 207 V HN 0.460 nan 8.190 nan 0.000 0.450 208 K N -0.098 120.212 120.400 -0.150 0.000 2.063 208 K HA -0.184 4.173 4.320 0.061 0.000 0.208 208 K C 1.975 178.562 176.600 -0.020 0.000 1.048 208 K CA 1.889 58.134 56.287 -0.071 0.000 0.928 208 K CB -0.177 32.298 32.500 -0.040 0.000 0.713 208 K HN 0.367 nan 8.250 nan 0.000 0.442 209 V N 1.248 121.175 119.914 0.021 0.000 2.379 209 V HA -0.238 3.918 4.120 0.061 0.000 0.245 209 V C 2.331 178.482 176.094 0.095 0.000 1.044 209 V CA 1.820 64.191 62.300 0.118 0.000 1.036 209 V CB -0.416 31.541 31.823 0.224 0.000 0.664 209 V HN 0.368 nan 8.190 nan 0.000 0.453 210 M N -0.462 119.080 119.600 -0.097 0.000 2.106 210 M HA -0.231 4.286 4.480 0.061 0.000 0.259 210 M C 2.398 178.561 176.300 -0.227 0.000 1.068 210 M CA 1.947 56.977 55.300 -0.451 0.000 1.100 210 M CB -0.554 31.773 32.600 -0.455 0.000 1.351 210 M HN 0.166 nan 8.290 nan 0.000 0.404 211 R N -0.170 120.259 120.500 -0.118 0.000 2.193 211 R HA -0.110 4.267 4.340 0.061 0.000 0.229 211 R C 2.267 178.558 176.300 -0.016 0.000 1.110 211 R CA 1.791 57.851 56.100 -0.067 0.000 0.988 211 R CB -0.697 29.569 30.300 -0.056 0.000 0.871 211 R HN 0.567 nan 8.270 nan 0.000 0.458 212 T N -1.425 113.142 114.554 0.022 0.000 3.007 212 T HA -0.025 4.362 4.350 0.061 0.000 0.270 212 T C 1.195 175.945 174.700 0.084 0.000 1.107 212 T CA 0.582 62.717 62.100 0.059 0.000 1.118 212 T CB -0.225 68.697 68.868 0.090 0.000 0.889 212 T HN 0.335 nan 8.240 nan 0.000 0.506 213 L N 0.186 121.465 121.223 0.094 0.000 4.179 213 L HA -0.141 4.235 4.340 0.061 0.000 0.418 213 L C -0.449 176.557 176.870 0.227 0.000 1.168 213 L CA 0.652 55.576 54.840 0.141 0.000 0.972 213 L CB -2.806 39.300 42.059 0.078 0.000 2.005 213 L HN 0.391 nan 8.230 nan 0.000 0.935 214 T N 0.490 115.214 114.554 0.283 0.000 2.934 214 T HA 0.426 4.812 4.350 0.061 0.000 0.328 214 T C -2.213 172.572 174.700 0.141 0.000 1.068 214 T CA -1.054 61.153 62.100 0.179 0.000 1.018 214 T CB 1.832 70.765 68.868 0.107 0.000 1.009 214 T HN -0.046 nan 8.240 nan 0.000 0.471 215 P HA 0.123 nan 4.420 nan 0.000 0.271 215 P C 1.144 178.332 177.300 -0.186 0.000 1.218 215 P CA -0.222 62.561 63.100 -0.529 0.000 0.780 215 P CB 0.758 32.100 31.700 -0.597 0.000 0.901 216 T N -1.160 113.337 114.554 -0.094 0.000 2.985 216 T HA -0.019 4.367 4.350 0.061 0.000 0.266 216 T C 0.247 174.833 174.700 -0.190 0.000 1.076 216 T CA 0.968 63.081 62.100 0.021 0.000 1.135 216 T CB -0.551 68.490 68.868 0.288 0.000 0.890 216 T HN 0.508 nan 8.240 nan 0.000 0.480 217 H N -0.814 118.183 119.070 -0.123 0.000 2.894 217 H HA 0.697 5.289 4.556 0.060 0.000 0.367 217 H C -1.504 173.735 175.328 -0.149 0.000 1.144 217 H CA -0.818 55.171 56.048 -0.099 0.000 1.180 217 H CB 2.302 32.051 29.762 -0.022 0.000 1.758 217 H HN 0.031 nan 8.280 nan 0.000 0.541 218 V N 3.485 123.350 119.914 -0.082 0.000 2.482 218 V HA 0.542 4.698 4.120 0.061 0.000 0.295 218 V C -0.620 175.316 176.094 -0.263 0.000 1.026 218 V CA -0.775 61.415 62.300 -0.183 0.000 0.856 218 V CB 1.438 33.138 31.823 -0.205 0.000 1.001 218 V HN 0.676 nan 8.190 nan 0.000 0.424 219 V N 1.269 121.033 119.914 -0.251 0.000 3.078 219 V HA 0.784 4.941 4.120 0.061 0.000 0.311 219 V C -1.312 174.663 176.094 -0.198 0.000 1.138 219 V CA -0.828 61.309 62.300 -0.272 0.000 1.007 219 V CB 2.463 34.257 31.823 -0.048 0.000 1.045 219 V HN 0.427 nan 8.190 nan 0.000 0.432 220 F N 1.441 121.313 119.950 -0.129 0.000 2.443 220 F HA 0.581 5.147 4.527 0.065 0.000 0.335 220 F C 1.254 176.953 175.800 -0.168 0.000 1.104 220 F CA -0.758 57.133 58.000 -0.180 0.000 1.013 220 F CB 0.697 39.592 39.000 -0.175 0.000 1.136 220 F HN 0.935 nan 8.300 nan 0.000 0.470 221 N N 1.433 120.128 118.700 -0.010 0.000 2.735 221 N HA -0.241 4.536 4.740 0.061 0.000 0.248 221 N C 1.030 176.536 175.510 -0.006 0.000 1.083 221 N CA 0.659 53.673 53.050 -0.060 0.000 0.703 221 N CB -0.691 37.746 38.487 -0.084 0.000 1.005 221 N HN 1.175 nan 8.380 nan 0.000 0.550 222 G N -2.049 106.768 108.800 0.029 0.000 2.199 222 G HA2 -0.070 3.926 3.960 0.061 0.000 0.254 222 G HA3 -0.070 3.926 3.960 0.061 0.000 0.254 222 G C -0.025 174.948 174.900 0.122 0.000 0.982 222 G CA 0.691 45.859 45.100 0.114 0.000 0.632 222 G HN 1.307 nan 8.290 nan 0.000 0.529 223 A N -1.107 121.741 122.820 0.046 0.000 2.604 223 A HA 0.771 5.127 4.320 0.061 0.000 0.295 223 A C -0.100 177.468 177.584 -0.027 0.000 1.067 223 A CA 0.095 52.134 52.037 0.004 0.000 0.683 223 A CB 1.262 20.243 19.000 -0.032 0.000 1.281 223 A HN 1.443 nan 8.150 nan 0.000 0.407 224 V N 1.601 121.500 119.914 -0.024 0.000 2.644 224 V HA 0.338 4.494 4.120 0.061 0.000 0.305 224 V C 1.718 177.772 176.094 -0.067 0.000 1.053 224 V CA 2.063 64.331 62.300 -0.054 0.000 1.186 224 V CB 0.267 32.082 31.823 -0.013 0.000 0.895 224 V HN 2.418 nan 8.190 nan 0.000 0.490 225 G N 3.930 112.667 108.800 -0.105 0.000 2.187 225 G HA2 -0.275 3.722 3.960 0.061 0.000 0.261 225 G HA3 -0.275 3.722 3.960 0.061 0.000 0.261 225 G C 1.020 175.861 174.900 -0.098 0.000 1.000 225 G CA 0.618 45.650 45.100 -0.114 0.000 0.718 225 G HN 1.438 nan 8.290 nan 0.000 0.519 226 A N -0.609 122.167 122.820 -0.072 0.000 1.940 226 A HA 0.220 4.576 4.320 0.061 0.000 0.219 226 A C 1.784 179.321 177.584 -0.079 0.000 1.176 226 A CA 1.548 53.552 52.037 -0.056 0.000 0.631 226 A CB -0.120 18.859 19.000 -0.034 0.000 0.814 226 A HN 0.937 nan 8.150 nan 0.000 0.446 227 L N 1.353 122.514 121.223 -0.104 0.000 3.029 227 L HA 0.239 4.616 4.340 0.061 0.000 0.231 227 L C 0.269 177.019 176.870 -0.199 0.000 1.327 227 L CA -0.121 54.623 54.840 -0.161 0.000 1.166 227 L CB -0.419 41.521 42.059 -0.198 0.000 1.532 227 L HN 0.478 nan 8.230 nan 0.000 0.473 228 T N -4.107 110.347 114.554 -0.167 0.000 2.838 228 T HA 0.813 5.200 4.350 0.061 0.000 0.292 228 T C 0.556 175.245 174.700 -0.018 0.000 1.113 228 T CA 0.015 62.021 62.100 -0.156 0.000 1.008 228 T CB 2.474 71.162 68.868 -0.299 0.000 1.259 228 T HN 0.375 nan 8.240 nan 0.000 0.520 229 G N 2.086 110.930 108.800 0.073 0.000 2.583 229 G HA2 -0.328 3.668 3.960 0.061 0.000 0.292 229 G HA3 -0.328 3.668 3.960 0.061 0.000 0.292 229 G C 0.457 175.386 174.900 0.049 0.000 1.203 229 G CA 1.063 46.202 45.100 0.065 0.000 0.987 229 G HN 1.373 nan 8.290 nan 0.000 0.554 230 D N 0.460 120.882 120.400 0.038 0.000 2.363 230 D HA 0.073 4.750 4.640 0.061 0.000 0.226 230 D C 1.580 177.906 176.300 0.042 0.000 1.020 230 D CA 1.172 55.197 54.000 0.041 0.000 0.892 230 D CB 0.056 40.880 40.800 0.040 0.000 0.900 230 D HN 0.364 nan 8.370 nan 0.000 0.531 231 K N 0.273 120.684 120.400 0.019 0.000 2.372 231 K HA 0.355 4.711 4.320 0.061 0.000 0.200 231 K C 0.480 177.033 176.600 -0.078 0.000 1.022 231 K CA -0.235 56.051 56.287 -0.002 0.000 1.125 231 K CB 0.699 33.191 32.500 -0.013 0.000 0.855 231 K HN 0.205 nan 8.250 nan 0.000 0.524 232 A N 1.398 124.181 122.820 -0.062 0.000 2.483 232 A HA 0.221 4.577 4.320 0.061 0.000 0.238 232 A C 0.511 177.946 177.584 -0.249 0.000 1.070 232 A CA -0.088 51.874 52.037 -0.125 0.000 0.770 232 A CB 0.053 19.059 19.000 0.011 0.000 1.008 232 A HN 0.219 nan 8.150 nan 0.000 0.497 233 M N 1.300 120.555 119.600 -0.576 0.000 2.226 233 M HA 0.314 4.830 4.480 0.061 0.000 0.324 233 M C 0.675 176.697 176.300 -0.463 0.000 1.112 233 M CA 0.551 55.299 55.300 -0.921 0.000 1.176 233 M CB 0.676 32.009 32.600 -2.111 0.000 1.430 233 M HN 0.871 nan 8.290 nan 0.000 0.462 234 T N -0.765 113.729 114.554 -0.099 0.000 2.900 234 T HA 0.909 5.295 4.350 0.061 0.000 0.295 234 T C -0.909 173.903 174.700 0.187 0.000 1.044 234 T CA -0.893 61.262 62.100 0.092 0.000 0.995 234 T CB 2.023 70.958 68.868 0.113 0.000 1.072 234 T HN 0.871 nan 8.240 nan 0.000 0.473 235 A N 0.928 123.752 122.820 0.006 0.000 2.529 235 A HA 1.047 5.404 4.320 0.061 0.000 0.296 235 A C -1.171 176.319 177.584 -0.156 0.000 1.205 235 A CA -0.690 51.267 52.037 -0.132 0.000 0.671 235 A CB 0.972 19.640 19.000 -0.553 0.000 1.301 235 A HN 1.861 nan 8.150 nan 0.000 0.450 236 A N -0.707 122.039 122.820 -0.123 0.000 2.515 236 A HA 0.692 5.049 4.320 0.061 0.000 0.296 236 A C -0.591 176.995 177.584 0.002 0.000 1.094 236 A CA -0.481 51.532 52.037 -0.041 0.000 0.718 236 A CB 0.895 19.901 19.000 0.010 0.000 1.307 236 A HN 1.616 nan 8.150 nan 0.000 0.408 237 V N 1.362 121.307 119.914 0.052 0.000 2.617 237 V HA 0.364 4.521 4.120 0.061 0.000 0.304 237 V C 1.646 177.774 176.094 0.057 0.000 1.040 237 V CA 2.168 64.519 62.300 0.085 0.000 1.149 237 V CB 0.179 32.050 31.823 0.079 0.000 0.914 237 V HN 2.224 nan 8.190 nan 0.000 0.487 238 G N 3.513 112.342 108.800 0.049 0.000 2.217 238 G HA2 -0.257 3.739 3.960 0.061 0.000 0.246 238 G HA3 -0.257 3.739 3.960 0.061 0.000 0.246 238 G C 0.218 175.136 174.900 0.030 0.000 0.990 238 G CA 0.311 45.425 45.100 0.024 0.000 0.627 238 G HN 0.776 nan 8.290 nan 0.000 0.522 239 E N 1.113 121.348 120.200 0.059 0.000 2.338 239 E HA 0.489 4.875 4.350 0.061 0.000 0.272 239 E C 0.111 176.745 176.600 0.056 0.000 1.029 239 E CA -0.379 56.060 56.400 0.064 0.000 0.872 239 E CB 0.301 30.043 29.700 0.070 0.000 1.015 239 E HN 0.320 nan 8.360 nan 0.000 0.417 240 K N 3.144 123.538 120.400 -0.010 0.000 2.253 240 K HA 0.326 4.683 4.320 0.061 0.000 0.277 240 K C -1.213 175.257 176.600 -0.217 0.000 1.053 240 K CA -0.617 55.558 56.287 -0.185 0.000 0.892 240 K CB 1.641 34.060 32.500 -0.133 0.000 1.102 240 K HN 0.211 nan 8.250 nan 0.000 0.469 241 V N 4.468 124.221 119.914 -0.268 0.000 2.495 241 V HA 0.292 4.448 4.120 0.061 0.000 0.298 241 V C -0.748 175.205 176.094 -0.234 0.000 1.031 241 V CA -1.041 61.209 62.300 -0.084 0.000 0.871 241 V CB 1.598 33.569 31.823 0.246 0.000 0.988 241 V HN 0.566 nan 8.190 nan 0.000 0.432 242 L N 6.474 127.566 121.223 -0.217 0.000 2.264 242 L HA 0.606 4.983 4.340 0.061 0.000 0.289 242 L C -0.494 176.364 176.870 -0.021 0.000 1.044 242 L CA 0.306 55.053 54.840 -0.154 0.000 0.807 242 L CB 0.872 42.671 42.059 -0.432 0.000 1.192 242 L HN 0.541 nan 8.230 nan 0.000 0.425 243 I N 6.088 126.718 120.570 0.100 0.000 2.354 243 I HA 0.313 4.519 4.170 0.061 0.000 0.286 243 I C -0.604 175.636 176.117 0.204 0.000 1.007 243 I CA -0.747 60.636 61.300 0.138 0.000 1.167 243 I CB 1.531 39.583 38.000 0.087 0.000 1.320 243 I HN 0.227 nan 8.210 nan 0.000 0.458 244 V N 5.894 125.919 119.914 0.186 0.000 2.465 244 V HA 0.265 4.422 4.120 0.061 0.000 0.279 244 V C -0.407 175.894 176.094 0.345 0.000 1.045 244 V CA -0.396 62.050 62.300 0.242 0.000 0.938 244 V CB 1.203 33.117 31.823 0.151 0.000 0.986 244 V HN 0.648 nan 8.190 nan 0.000 0.467 245 H N 2.721 121.942 119.070 0.253 0.000 2.589 245 H HA 0.675 5.268 4.556 0.061 0.000 0.351 245 H C -0.272 175.167 175.328 0.185 0.000 1.074 245 H CA -0.239 55.931 56.048 0.203 0.000 1.203 245 H CB 1.627 31.532 29.762 0.240 0.000 1.558 245 H HN 0.789 nan 8.280 nan 0.000 0.522 246 S N 4.534 120.440 115.700 0.343 0.000 2.568 246 S HA 0.457 4.963 4.470 0.061 0.000 0.293 246 S C -1.159 173.557 174.600 0.193 0.000 1.089 246 S CA -0.950 57.404 58.200 0.256 0.000 0.945 246 S CB 2.451 65.793 63.200 0.236 0.000 1.077 246 S HN 0.621 nan 8.310 nan 0.000 0.485 247 Q N 0.575 120.440 119.800 0.108 0.000 2.406 247 Q HA 0.498 4.874 4.340 0.061 0.000 0.244 247 Q C 0.046 176.051 176.000 0.008 0.000 0.884 247 Q CA -0.333 55.498 55.803 0.047 0.000 0.813 247 Q CB 1.656 30.417 28.738 0.039 0.000 1.368 247 Q HN 0.974 nan 8.270 nan 0.000 0.439 248 A N 3.126 125.928 122.820 -0.030 0.000 2.119 248 A HA -0.027 4.329 4.320 0.061 0.000 0.216 248 A C 1.194 178.730 177.584 -0.080 0.000 1.152 248 A CA 1.540 53.537 52.037 -0.066 0.000 0.708 248 A CB 0.167 19.091 19.000 -0.127 0.000 0.805 248 A HN 0.622 nan 8.150 nan 0.000 0.460 249 N N -1.845 116.827 118.700 -0.046 0.000 2.266 249 N HA 0.146 4.922 4.740 0.061 0.000 0.217 249 N C 0.166 175.685 175.510 0.015 0.000 1.211 249 N CA 0.022 53.058 53.050 -0.023 0.000 0.881 249 N CB 0.538 39.020 38.487 -0.008 0.000 1.153 249 N HN 0.313 nan 8.380 nan 0.000 0.489 250 R N 0.248 120.754 120.500 0.010 0.000 2.626 250 R HA 0.253 4.630 4.340 0.061 0.000 0.274 250 R C -1.469 174.817 176.300 -0.024 0.000 1.031 250 R CA -0.645 55.468 56.100 0.021 0.000 0.898 250 R CB 0.962 31.291 30.300 0.048 0.000 1.222 250 R HN 0.043 nan 8.270 nan 0.000 0.455 251 D N 1.242 121.626 120.400 -0.026 0.000 2.449 251 D HA 0.067 4.743 4.640 0.061 0.000 0.236 251 D C -0.129 176.075 176.300 -0.161 0.000 1.149 251 D CA 0.889 54.802 54.000 -0.145 0.000 0.878 251 D CB 1.363 42.175 40.800 0.021 0.000 1.198 251 D HN 0.406 nan 8.370 nan 0.000 0.446 252 T N -0.291 114.059 114.554 -0.340 0.000 2.864 252 T HA 0.577 4.963 4.350 0.061 0.000 0.299 252 T C -1.332 173.169 174.700 -0.333 0.000 1.166 252 T CA -1.006 60.946 62.100 -0.246 0.000 1.007 252 T CB 1.054 69.820 68.868 -0.170 0.000 1.219 252 T HN 0.509 nan 8.240 nan 0.000 0.506 253 R N 2.013 122.388 120.500 -0.209 0.000 2.639 253 R HA 0.404 4.780 4.340 0.061 0.000 0.273 253 R C -3.186 172.882 176.300 -0.387 0.000 1.732 253 R CA -1.779 54.221 56.100 -0.166 0.000 1.586 253 R CB 0.682 31.030 30.300 0.080 0.000 1.263 253 R HN 0.311 nan 8.270 nan 0.000 0.615 254 P HA 0.033 nan 4.420 nan 0.000 0.269 254 P C -1.105 175.409 177.300 -1.311 0.000 1.209 254 P CA 0.145 62.615 63.100 -1.050 0.000 0.776 254 P CB 0.444 31.461 31.700 -1.138 0.000 0.876 255 H N 1.380 119.840 119.070 -1.018 0.000 3.042 255 H HA 0.458 5.051 4.556 0.061 0.000 0.345 255 H C -1.681 173.476 175.328 -0.285 0.000 1.052 255 H CA -0.857 54.816 56.048 -0.625 0.000 1.311 255 H CB 0.703 30.356 29.762 -0.182 0.000 1.810 255 H HN 0.171 nan 8.280 nan 0.000 0.505 256 L N 6.986 128.058 121.223 -0.253 0.000 2.282 256 L HA 0.390 4.766 4.340 0.061 0.000 0.287 256 L C -0.853 176.051 176.870 0.057 0.000 1.075 256 L CA -0.110 54.785 54.840 0.092 0.000 0.839 256 L CB -0.212 41.858 42.059 0.019 0.000 1.219 256 L HN 0.618 nan 8.230 nan 0.000 0.434 257 I N 6.454 127.249 120.570 0.376 0.000 2.581 257 I HA 0.238 4.444 4.170 0.061 0.000 0.285 257 I C 1.424 177.668 176.117 0.212 0.000 1.129 257 I CA 0.927 62.451 61.300 0.374 0.000 1.397 257 I CB -0.012 38.190 38.000 0.337 0.000 1.399 257 I HN 0.906 nan 8.210 nan 0.000 0.537 258 G N 4.100 112.952 108.800 0.086 0.000 2.213 258 G HA2 -0.161 3.836 3.960 0.061 0.000 0.226 258 G HA3 -0.161 3.836 3.960 0.061 0.000 0.226 258 G C 0.322 175.254 174.900 0.054 0.000 0.992 258 G CA -0.221 44.851 45.100 -0.046 0.000 0.632 258 G HN 0.948 nan 8.290 nan 0.000 0.511 259 G N -1.305 107.453 108.800 -0.069 0.000 3.257 259 G HA2 0.775 4.771 3.960 0.061 0.000 0.205 259 G HA3 0.775 4.771 3.960 0.061 0.000 0.205 259 G C -0.758 173.488 174.900 -1.091 0.000 1.234 259 G CA -0.070 44.746 45.100 -0.472 0.000 0.918 259 G HN 0.662 nan 8.290 nan 0.000 0.602 260 H N -2.617 115.922 119.070 -0.885 0.000 2.933 260 H HA 0.559 5.151 4.556 0.060 0.000 0.310 260 H C -0.204 174.829 175.328 -0.491 0.000 1.351 260 H CA -0.256 55.525 56.048 -0.445 0.000 1.137 260 H CB 1.648 31.302 29.762 -0.180 0.000 1.853 260 H HN 0.798 nan 8.280 nan 0.000 0.539 261 G N 0.155 108.885 108.800 -0.117 0.000 2.547 261 G HA2 0.172 4.168 3.960 0.061 0.000 0.327 261 G HA3 0.172 4.168 3.960 0.061 0.000 0.327 261 G C -0.310 174.446 174.900 -0.240 0.000 1.118 261 G CA -0.390 44.444 45.100 -0.444 0.000 1.022 261 G HN 0.559 nan 8.290 nan 0.000 0.464 262 D N 1.151 121.523 120.400 -0.048 0.000 2.117 262 D HA -0.059 4.618 4.640 0.061 0.000 0.197 262 D C -0.106 175.802 176.300 -0.653 0.000 0.987 262 D CA 1.578 55.441 54.000 -0.229 0.000 0.829 262 D CB 0.106 40.876 40.800 -0.050 0.000 0.961 262 D HN 0.505 nan 8.370 nan 0.000 0.460 263 Y N -0.806 119.375 120.300 -0.199 0.000 2.373 263 Y HA 0.471 5.059 4.550 0.063 0.000 0.336 263 Y C -0.457 175.078 175.900 -0.609 0.000 0.979 263 Y CA -0.926 56.884 58.100 -0.484 0.000 1.080 263 Y CB 2.271 40.331 38.460 -0.667 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.832 122.416 119.914 -0.551 0.000 2.443 264 V HA 0.212 4.368 4.120 0.061 0.000 0.293 264 V C -0.947 174.917 176.094 -0.383 0.000 1.021 264 V CA -1.133 60.870 62.300 -0.497 0.000 0.848 264 V CB 1.351 32.798 31.823 -0.628 0.000 0.998 264 V HN 0.780 nan 8.190 nan 0.000 0.424 265 W N 4.105 125.410 121.300 0.008 0.000 2.072 265 W HA 0.331 5.033 4.660 0.070 0.000 0.413 265 W C 1.110 177.630 176.519 0.001 0.000 0.865 265 W CA -0.271 57.097 57.345 0.038 0.000 1.579 265 W CB 0.552 30.073 29.460 0.102 0.000 1.720 265 W HN 0.819 nan 8.180 nan 0.000 0.301 266 A N 1.832 124.737 122.820 0.141 0.000 1.972 266 A HA -0.203 4.153 4.320 0.061 0.000 0.219 266 A C 2.118 179.789 177.584 0.144 0.000 1.169 266 A CA 2.302 54.439 52.037 0.167 0.000 0.635 266 A CB -0.575 18.533 19.000 0.179 0.000 0.810 266 A HN 0.482 nan 8.150 nan 0.000 0.446 267 T N -4.681 109.940 114.554 0.112 0.000 3.088 267 T HA 0.366 4.752 4.350 0.061 0.000 0.259 267 T C 1.462 176.135 174.700 -0.045 0.000 1.122 267 T CA 1.164 63.292 62.100 0.048 0.000 1.095 267 T CB -0.044 68.849 68.868 0.042 0.000 0.930 267 T HN 1.706 nan 8.240 nan 0.000 0.508 268 G N 1.340 110.124 108.800 -0.027 0.000 2.159 268 G HA2 -0.196 3.801 3.960 0.061 0.000 0.256 268 G HA3 -0.196 3.801 3.960 0.061 0.000 0.256 268 G C -0.120 174.449 174.900 -0.552 0.000 0.977 268 G CA 0.034 44.998 45.100 -0.226 0.000 0.652 268 G HN 0.606 nan 8.290 nan 0.000 0.531 269 K N 0.037 120.239 120.400 -0.331 0.000 2.307 269 K HA 0.568 4.925 4.320 0.061 0.000 0.263 269 K C 0.622 177.122 176.600 -0.166 0.000 0.973 269 K CA -1.118 54.937 56.287 -0.387 0.000 0.846 269 K CB 0.836 33.220 32.500 -0.193 0.000 1.100 269 K HN 0.137 nan 8.250 nan 0.000 0.438 270 F N 0.667 120.545 119.950 -0.120 0.000 2.502 270 F HA -0.085 4.477 4.527 0.059 0.000 0.298 270 F C 1.430 177.272 175.800 0.071 0.000 1.111 270 F CA 0.278 58.176 58.000 -0.169 0.000 1.445 270 F CB 0.194 39.009 39.000 -0.307 0.000 1.081 270 F HN 0.423 nan 8.300 nan 0.000 0.558 271 N N -0.438 118.390 118.700 0.213 0.000 2.467 271 N HA -0.017 4.759 4.740 0.061 0.000 0.184 271 N C 0.137 175.748 175.510 0.168 0.000 1.106 271 N CA 0.547 53.701 53.050 0.173 0.000 0.892 271 N CB -0.164 38.394 38.487 0.118 0.000 0.969 271 N HN -0.024 nan 8.380 nan 0.000 0.454 272 T N 3.201 117.872 114.554 0.195 0.000 2.728 272 T HA 0.292 4.679 4.350 0.061 0.000 0.296 272 T C -2.489 172.360 174.700 0.248 0.000 0.940 272 T CA -1.293 60.912 62.100 0.176 0.000 1.013 272 T CB 1.698 70.648 68.868 0.136 0.000 0.912 272 T HN -0.034 nan 8.240 nan 0.000 0.484 273 P HA 0.129 nan 4.420 nan 0.000 0.266 273 P C -2.315 174.991 177.300 0.011 0.000 1.195 273 P CA -1.089 62.085 63.100 0.123 0.000 0.768 273 P CB -0.266 31.472 31.700 0.064 0.000 0.838 274 P HA 0.116 nan 4.420 nan 0.000 0.275 274 P C -0.529 176.610 177.300 -0.268 0.000 1.228 274 P CA -0.003 62.788 63.100 -0.516 0.000 0.786 274 P CB 0.722 31.707 31.700 -1.191 0.000 0.927 275 D N 0.195 120.455 120.400 -0.234 0.000 2.357 275 D HA 0.249 4.925 4.640 0.061 0.000 0.242 275 D C 0.237 176.394 176.300 -0.238 0.000 1.153 275 D CA 0.110 54.011 54.000 -0.165 0.000 0.918 275 D CB 0.832 41.573 40.800 -0.098 0.000 1.181 275 D HN 0.188 nan 8.370 nan 0.000 0.435 276 V N -2.471 117.319 119.914 -0.207 0.000 3.001 276 V HA 0.445 4.602 4.120 0.061 0.000 0.314 276 V C -0.459 175.500 176.094 -0.225 0.000 1.099 276 V CA -0.984 61.140 62.300 -0.294 0.000 0.989 276 V CB 2.039 33.672 31.823 -0.316 0.000 1.040 276 V HN 0.513 nan 8.190 nan 0.000 0.434 277 D N 0.083 120.325 120.400 -0.263 0.000 2.772 277 D HA -0.140 4.537 4.640 0.061 0.000 0.233 277 D C 0.200 176.442 176.300 -0.096 0.000 1.143 277 D CA 1.011 54.892 54.000 -0.199 0.000 0.700 277 D CB -0.725 39.961 40.800 -0.190 0.000 1.076 277 D HN 0.791 nan 8.370 nan 0.000 0.430 278 Q N 0.129 119.895 119.800 -0.056 0.000 2.352 278 Q HA 0.129 4.505 4.340 0.061 0.000 0.260 278 Q C 1.789 177.931 176.000 0.236 0.000 0.976 278 Q CA 0.209 56.065 55.803 0.088 0.000 0.881 278 Q CB 1.013 29.807 28.738 0.093 0.000 1.235 278 Q HN 0.594 nan 8.270 nan 0.000 0.419 279 E N 0.781 121.124 120.200 0.238 0.000 2.057 279 E HA 0.038 4.425 4.350 0.061 0.000 0.190 279 E C -0.305 176.399 176.600 0.173 0.000 0.969 279 E CA 0.565 57.089 56.400 0.206 0.000 0.812 279 E CB 0.338 30.159 29.700 0.202 0.000 0.777 279 E HN 0.361 nan 8.360 nan 0.000 0.455 280 T N 1.189 115.882 114.554 0.232 0.000 2.928 280 T HA 0.395 4.781 4.350 0.061 0.000 0.296 280 T C -1.391 173.441 174.700 0.221 0.000 1.000 280 T CA -0.875 61.270 62.100 0.075 0.000 0.989 280 T CB 0.837 69.714 68.868 0.016 0.000 1.005 280 T HN 0.360 nan 8.240 nan 0.000 0.442 281 W N 2.181 123.518 121.300 0.062 0.000 2.594 281 W HA 0.876 5.572 4.660 0.060 0.000 0.365 281 W C -1.235 175.371 176.519 0.145 0.000 1.196 281 W CA -1.469 55.927 57.345 0.085 0.000 1.258 281 W CB 0.628 30.121 29.460 0.055 0.000 1.405 281 W HN 0.502 nan 8.180 nan 0.000 0.640 282 F N 1.923 121.988 119.950 0.192 0.000 2.539 282 F HA 0.610 5.174 4.527 0.062 0.000 0.318 282 F C -1.218 174.638 175.800 0.093 0.000 1.135 282 F CA -1.660 56.377 58.000 0.063 0.000 0.915 282 F CB 0.995 40.024 39.000 0.047 0.000 1.176 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.402 128.608 120.570 -0.608 0.000 2.410 283 I HA 0.359 4.566 4.170 0.061 0.000 0.286 283 I C -2.323 173.387 176.117 -0.678 0.000 1.009 283 I CA -2.119 58.936 61.300 -0.407 0.000 1.111 283 I CB 1.970 39.852 38.000 -0.196 0.000 1.262 283 I HN 0.366 nan 8.210 nan 0.000 0.443 284 P HA 0.107 nan 4.420 nan 0.000 0.274 284 P C 0.180 177.408 177.300 -0.120 0.000 1.231 284 P CA -0.113 62.842 63.100 -0.243 0.000 0.790 284 P CB 0.729 32.447 31.700 0.031 0.000 0.951 285 G N 0.519 109.281 108.800 -0.064 0.000 2.353 285 G HA2 0.298 4.294 3.960 0.061 0.000 0.239 285 G HA3 0.298 4.294 3.960 0.061 0.000 0.239 285 G C 0.972 175.895 174.900 0.038 0.000 1.295 285 G CA 0.324 45.417 45.100 -0.011 0.000 0.884 285 G HN 0.902 nan 8.290 nan 0.000 0.537 286 G N -0.427 108.412 108.800 0.066 0.000 2.131 286 G HA2 0.297 4.293 3.960 0.061 0.000 0.223 286 G HA3 0.297 4.293 3.960 0.061 0.000 0.223 286 G C 0.275 175.318 174.900 0.239 0.000 0.990 286 G CA 0.633 45.845 45.100 0.187 0.000 0.671 286 G HN 2.109 nan 8.290 nan 0.000 0.521 287 A N -1.246 121.646 122.820 0.120 0.000 2.594 287 A HA 1.105 5.462 4.320 0.061 0.000 0.291 287 A C -0.105 177.514 177.584 0.059 0.000 1.105 287 A CA 0.262 52.360 52.037 0.101 0.000 0.694 287 A CB 1.336 20.365 19.000 0.049 0.000 1.291 287 A HN 2.086 nan 8.150 nan 0.000 0.410 288 A N -0.277 122.559 122.820 0.027 0.000 2.356 288 A HA 0.927 5.284 4.320 0.061 0.000 0.323 288 A C 0.183 177.775 177.584 0.014 0.000 1.119 288 A CA -0.049 52.011 52.037 0.039 0.000 0.790 288 A CB 1.464 20.469 19.000 0.008 0.000 1.273 288 A HN 2.159 nan 8.150 nan 0.000 0.452 289 G N -1.027 107.840 108.800 0.111 0.000 2.730 289 G HA2 0.835 4.832 3.960 0.061 0.000 0.289 289 G HA3 0.835 4.832 3.960 0.061 0.000 0.289 289 G C -0.879 174.160 174.900 0.232 0.000 1.341 289 G CA -0.121 45.072 45.100 0.156 0.000 0.932 289 G HN 1.829 nan 8.290 nan 0.000 0.481 290 A N -1.088 121.906 122.820 0.290 0.000 2.488 290 A HA 0.909 5.265 4.320 0.061 0.000 0.298 290 A C -0.505 177.307 177.584 0.380 0.000 1.044 290 A CA 0.049 52.300 52.037 0.356 0.000 0.693 290 A CB 1.518 20.736 19.000 0.363 0.000 1.272 290 A HN 2.159 nan 8.150 nan 0.000 0.402 291 A N 1.185 124.159 122.820 0.258 0.000 2.386 291 A HA 0.822 5.179 4.320 0.061 0.000 0.311 291 A C -1.352 176.382 177.584 0.249 0.000 1.068 291 A CA -0.414 51.638 52.037 0.025 0.000 0.743 291 A CB 0.910 19.680 19.000 -0.384 0.000 1.258 291 A HN 1.524 nan 8.150 nan 0.000 0.429 292 F N 2.128 122.151 119.950 0.120 0.000 2.482 292 F HA 0.702 5.262 4.527 0.055 0.000 0.331 292 F C -1.307 174.601 175.800 0.181 0.000 1.115 292 F CA -0.644 57.488 58.000 0.220 0.000 0.955 292 F CB 1.519 40.733 39.000 0.357 0.000 1.136 292 F HN 0.597 nan 8.300 nan 0.000 0.452 293 Y N 3.375 123.600 120.300 -0.126 0.000 2.470 293 Y HA 0.453 5.038 4.550 0.059 0.000 0.341 293 Y C -1.077 174.668 175.900 -0.260 0.000 1.021 293 Y CA -1.094 56.899 58.100 -0.179 0.000 1.025 293 Y CB 2.011 40.222 38.460 -0.414 0.000 1.266 293 Y HN 0.535 nan 8.280 nan 0.000 0.448 294 T N 7.127 121.269 114.554 -0.686 0.000 2.753 294 T HA 0.366 4.752 4.350 0.061 0.000 0.297 294 T C -0.574 173.487 174.700 -1.065 0.000 0.981 294 T CA -0.235 61.511 62.100 -0.589 0.000 0.956 294 T CB -0.407 68.326 68.868 -0.224 0.000 0.936 294 T HN 0.357 nan 8.240 nan 0.000 0.463 295 F N 2.661 122.225 119.950 -0.642 0.000 2.572 295 F HA 0.094 4.656 4.527 0.057 0.000 0.370 295 F C 1.844 177.507 175.800 -0.229 0.000 1.103 295 F CA 0.237 57.989 58.000 -0.414 0.000 1.286 295 F CB 0.743 39.619 39.000 -0.206 0.000 1.105 295 F HN 0.502 nan 8.300 nan 0.000 0.583 296 Q N 1.251 121.088 119.800 0.062 0.000 2.280 296 Q HA 0.163 4.539 4.340 0.061 0.000 0.244 296 Q C -0.235 175.805 176.000 0.068 0.000 0.847 296 Q CA 0.307 56.133 55.803 0.038 0.000 0.945 296 Q CB 1.186 29.920 28.738 -0.006 0.000 1.115 296 Q HN 0.616 nan 8.270 nan 0.000 0.513 297 Q N 1.025 120.958 119.800 0.221 0.000 2.372 297 Q HA 0.461 4.838 4.340 0.061 0.000 0.273 297 Q C -2.510 173.733 176.000 0.405 0.000 1.078 297 Q CA -1.795 54.110 55.803 0.169 0.000 0.806 297 Q CB 2.935 31.694 28.738 0.036 0.000 1.332 297 Q HN -0.014 nan 8.270 nan 0.000 0.435 298 P HA 0.534 nan 4.420 nan 0.000 0.279 298 P C 0.034 177.595 177.300 0.435 0.000 1.276 298 P CA 0.256 63.578 63.100 0.370 0.000 0.801 298 P CB 1.043 32.921 31.700 0.297 0.000 1.127 299 G N -0.510 108.492 108.800 0.337 0.000 2.422 299 G HA2 -0.018 3.978 3.960 0.061 0.000 0.607 299 G HA3 -0.018 3.978 3.960 0.061 0.000 0.607 299 G C -1.342 173.738 174.900 0.299 0.000 1.270 299 G CA -0.788 44.461 45.100 0.248 0.000 0.992 299 G HN 0.451 nan 8.290 nan 0.000 0.499 300 I N 0.812 121.486 120.570 0.173 0.000 2.395 300 I HA 0.518 4.724 4.170 0.061 0.000 0.289 300 I C -0.190 176.051 176.117 0.208 0.000 1.023 300 I CA -0.747 60.673 61.300 0.201 0.000 1.350 300 I CB 0.407 38.433 38.000 0.044 0.000 1.409 300 I HN 0.410 nan 8.210 nan 0.000 0.507 301 Y N 3.468 123.904 120.300 0.225 0.000 2.509 301 Y HA 0.684 5.272 4.550 0.064 0.000 0.341 301 Y C 0.386 176.480 175.900 0.324 0.000 1.038 301 Y CA -1.184 57.086 58.100 0.283 0.000 1.089 301 Y CB 1.806 40.489 38.460 0.370 0.000 1.241 301 Y HN 0.615 nan 8.280 nan 0.000 0.468 302 A N 2.126 125.228 122.820 0.469 0.000 2.304 302 A HA 0.549 4.905 4.320 0.061 0.000 0.323 302 A C -2.014 175.888 177.584 0.530 0.000 1.195 302 A CA -0.585 51.760 52.037 0.512 0.000 0.826 302 A CB 0.213 19.477 19.000 0.441 0.000 1.184 302 A HN 0.685 nan 8.150 nan 0.000 0.496 303 Y N 3.467 124.015 120.300 0.414 0.000 2.342 303 Y HA 0.522 5.111 4.550 0.065 0.000 0.338 303 Y C -0.196 175.895 175.900 0.319 0.000 0.965 303 Y CA -0.542 57.759 58.100 0.335 0.000 1.159 303 Y CB 1.327 40.011 38.460 0.374 0.000 1.157 303 Y HN 0.829 nan 8.280 nan 0.000 0.486 304 V N 3.355 123.156 119.914 -0.188 0.000 3.102 304 V HA 0.548 4.705 4.120 0.061 0.000 0.312 304 V C -0.904 175.082 176.094 -0.180 0.000 1.135 304 V CA -1.241 60.990 62.300 -0.115 0.000 1.022 304 V CB 1.966 33.633 31.823 -0.259 0.000 1.056 304 V HN 0.817 nan 8.190 nan 0.000 0.436 305 N N 1.561 120.223 118.700 -0.064 0.000 2.420 305 N HA 0.115 4.892 4.740 0.061 0.000 0.262 305 N C 0.288 175.709 175.510 -0.148 0.000 1.144 305 N CA 0.119 53.102 53.050 -0.111 0.000 0.952 305 N CB 0.281 38.720 38.487 -0.080 0.000 1.081 305 N HN 0.962 nan 8.380 nan 0.000 0.480 306 H N 3.262 122.225 119.070 -0.179 0.000 2.645 306 H HA 0.053 4.645 4.556 0.060 0.000 0.300 306 H C -0.338 174.933 175.328 -0.095 0.000 1.065 306 H CA -0.027 55.929 56.048 -0.153 0.000 1.173 306 H CB -0.167 29.479 29.762 -0.193 0.000 1.383 306 H HN 0.524 nan 8.280 nan 0.000 0.566 307 N N 1.493 120.198 118.700 0.009 0.000 2.415 307 N HA -0.015 4.761 4.740 0.061 0.000 0.246 307 N C 1.081 176.548 175.510 -0.073 0.000 1.078 307 N CA -0.162 52.889 53.050 0.001 0.000 0.942 307 N CB 0.470 38.956 38.487 -0.002 0.000 1.140 307 N HN 0.359 nan 8.380 nan 0.000 0.501 308 L N 3.850 125.038 121.223 -0.058 0.000 2.275 308 L HA -0.082 4.295 4.340 0.061 0.000 0.215 308 L C 1.916 178.808 176.870 0.036 0.000 1.119 308 L CA 0.693 55.514 54.840 -0.032 0.000 0.790 308 L CB -0.104 41.959 42.059 0.008 0.000 0.919 308 L HN 0.578 nan 8.230 nan 0.000 0.443 309 I N -0.218 120.351 120.570 -0.001 0.000 2.163 309 I HA -0.253 3.954 4.170 0.061 0.000 0.240 309 I C 2.423 178.502 176.117 -0.063 0.000 1.081 309 I CA 1.313 62.607 61.300 -0.009 0.000 1.353 309 I CB -0.359 37.633 38.000 -0.013 0.000 1.054 309 I HN 0.241 nan 8.210 nan 0.000 0.407 310 E N 1.221 121.364 120.200 -0.095 0.000 2.097 310 E HA -0.264 4.122 4.350 0.061 0.000 0.196 310 E C 2.348 178.796 176.600 -0.254 0.000 1.000 310 E CA 1.497 57.805 56.400 -0.153 0.000 0.804 310 E CB -0.281 29.339 29.700 -0.134 0.000 0.740 310 E HN 0.555 nan 8.360 nan 0.000 0.454 311 A N 0.470 123.093 122.820 -0.327 0.000 1.873 311 A HA -0.122 4.235 4.320 0.061 0.000 0.215 311 A C 1.784 178.973 177.584 -0.658 0.000 1.186 311 A CA 1.289 52.955 52.037 -0.618 0.000 0.616 311 A CB -0.472 17.992 19.000 -0.893 0.000 0.823 311 A HN 0.224 nan 8.150 nan 0.000 0.442 312 F N -1.606 118.267 119.950 -0.128 0.000 2.717 312 F HA 0.187 4.751 4.527 0.061 0.000 0.297 312 F C 2.286 178.034 175.800 -0.086 0.000 1.113 312 F CA 0.218 58.160 58.000 -0.095 0.000 1.319 312 F CB 0.546 39.495 39.000 -0.085 0.000 1.097 312 F HN 0.098 nan 8.300 nan 0.000 0.595 313 E N 0.081 120.301 120.200 0.034 0.000 2.244 313 E HA 0.187 4.573 4.350 0.061 0.000 0.196 313 E C 1.992 178.542 176.600 -0.083 0.000 0.939 313 E CA 0.667 57.059 56.400 -0.014 0.000 0.884 313 E CB 0.303 29.993 29.700 -0.016 0.000 0.850 313 E HN 0.368 nan 8.360 nan 0.000 0.481 314 L N -1.086 120.059 121.223 -0.130 0.000 2.556 314 L HA 0.314 4.690 4.340 0.061 0.000 0.226 314 L C 1.338 178.094 176.870 -0.189 0.000 1.089 314 L CA 0.637 55.370 54.840 -0.178 0.000 0.864 314 L CB 0.532 42.490 42.059 -0.167 0.000 1.067 314 L HN 0.234 nan 8.230 nan 0.000 0.477 315 G N 0.052 108.717 108.800 -0.225 0.000 2.227 315 G HA2 -0.154 3.843 3.960 0.061 0.000 0.168 315 G HA3 -0.154 3.843 3.960 0.061 0.000 0.168 315 G C 0.419 175.042 174.900 -0.461 0.000 1.006 315 G CA -0.156 44.792 45.100 -0.255 0.000 0.684 315 G HN 0.270 nan 8.290 nan 0.000 0.489 316 A N 0.318 122.780 122.820 -0.596 0.000 3.091 316 A HA 0.843 5.199 4.320 0.061 0.000 0.264 316 A C 0.667 177.682 177.584 -0.947 0.000 1.673 316 A CA 1.083 52.481 52.037 -1.066 0.000 1.362 316 A CB -0.650 17.884 19.000 -0.775 0.000 1.137 316 A HN 1.993 nan 8.150 nan 0.000 0.617 317 A N 0.473 122.885 122.820 -0.681 0.000 2.408 317 A HA 0.802 5.158 4.320 0.061 0.000 0.295 317 A C -0.146 177.449 177.584 0.018 0.000 1.040 317 A CA 0.191 52.086 52.037 -0.237 0.000 0.707 317 A CB 0.987 19.763 19.000 -0.372 0.000 1.235 317 A HN 1.607 nan 8.150 nan 0.000 0.418 318 A N 1.770 124.785 122.820 0.325 0.000 2.346 318 A HA 0.907 5.264 4.320 0.061 0.000 0.313 318 A C -0.560 177.177 177.584 0.256 0.000 1.140 318 A CA -0.562 51.578 52.037 0.173 0.000 0.826 318 A CB 0.877 20.014 19.000 0.228 0.000 1.332 318 A HN 0.963 nan 8.150 nan 0.000 0.457 319 H N -1.302 117.825 119.070 0.095 0.000 2.622 319 H HA 0.577 5.169 4.556 0.060 0.000 0.363 319 H C -1.691 173.642 175.328 0.009 0.000 1.151 319 H CA -0.436 55.702 56.048 0.150 0.000 1.184 319 H CB 1.946 31.777 29.762 0.116 0.000 1.643 319 H HN 0.517 nan 8.280 nan 0.000 0.531 320 F N 1.250 121.346 119.950 0.243 0.000 2.480 320 F HA 0.360 4.921 4.527 0.056 0.000 0.329 320 F C -0.111 175.760 175.800 0.118 0.000 1.091 320 F CA -0.807 57.240 58.000 0.078 0.000 0.972 320 F CB 1.631 40.631 39.000 -0.000 0.000 1.150 320 F HN 0.241 nan 8.300 nan 0.000 0.467 321 K N 2.749 123.262 120.400 0.188 0.000 2.265 321 K HA 0.651 5.008 4.320 0.061 0.000 0.267 321 K C -1.407 175.253 176.600 0.099 0.000 0.994 321 K CA -0.667 55.714 56.287 0.156 0.000 0.860 321 K CB 2.051 34.611 32.500 0.100 0.000 1.099 321 K HN 0.288 nan 8.250 nan 0.000 0.448 322 V N 2.792 122.777 119.914 0.118 0.000 2.444 322 V HA 0.248 4.405 4.120 0.061 0.000 0.294 322 V C 0.165 176.311 176.094 0.088 0.000 1.022 322 V CA -0.915 61.392 62.300 0.012 0.000 0.850 322 V CB 1.568 33.340 31.823 -0.084 0.000 0.992 322 V HN 0.937 nan 8.190 nan 0.000 0.426 323 T N 1.493 116.078 114.554 0.052 0.000 2.899 323 T HA 0.876 5.263 4.350 0.061 0.000 0.284 323 T C 0.343 175.095 174.700 0.086 0.000 1.004 323 T CA 0.249 62.394 62.100 0.075 0.000 1.043 323 T CB 1.729 70.630 68.868 0.055 0.000 1.013 323 T HN 1.770 nan 8.240 nan 0.000 0.518 324 G N 0.764 109.623 108.800 0.100 0.000 2.334 324 G HA2 0.196 4.192 3.960 0.061 0.000 0.315 324 G HA3 0.196 4.192 3.960 0.061 0.000 0.315 324 G C -1.685 173.295 174.900 0.133 0.000 1.284 324 G CA -1.074 44.087 45.100 0.102 0.000 0.985 324 G HN 0.875 nan 8.290 nan 0.000 0.504 325 E N 0.057 120.331 120.200 0.123 0.000 2.197 325 E HA 0.289 4.675 4.350 0.061 0.000 0.281 325 E C -0.120 176.593 176.600 0.189 0.000 0.995 325 E CA -0.715 55.773 56.400 0.147 0.000 0.808 325 E CB 1.780 31.541 29.700 0.100 0.000 1.093 325 E HN 0.517 nan 8.360 nan 0.000 0.394 326 W N 4.088 125.424 121.300 0.060 0.000 2.210 326 W HA 0.051 4.747 4.660 0.060 0.000 0.330 326 W C -0.423 176.131 176.519 0.057 0.000 1.334 326 W CA 0.029 57.412 57.345 0.063 0.000 1.227 326 W CB 0.742 30.232 29.460 0.051 0.000 1.178 326 W HN 0.452 nan 8.180 nan 0.000 0.560 327 N N 4.614 122.886 118.700 -0.714 0.000 2.546 327 N HA 0.028 4.805 4.740 0.061 0.000 0.238 327 N C 0.279 175.477 175.510 -0.519 0.000 0.984 327 N CA -0.048 52.728 53.050 -0.457 0.000 0.935 327 N CB 0.552 38.822 38.487 -0.361 0.000 1.122 327 N HN 0.387 nan 8.380 nan 0.000 0.510 328 D N 1.500 121.840 120.400 -0.100 0.000 2.317 328 D HA -0.123 4.553 4.640 0.061 0.000 0.211 328 D C 0.724 177.045 176.300 0.035 0.000 0.966 328 D CA 0.540 54.600 54.000 0.100 0.000 0.876 328 D CB 0.504 41.434 40.800 0.215 0.000 0.927 328 D HN 0.604 nan 8.370 nan 0.000 0.519 329 D N 0.861 121.246 120.400 -0.024 0.000 2.097 329 D HA -0.081 4.595 4.640 0.061 0.000 0.197 329 D C 2.315 178.596 176.300 -0.032 0.000 0.984 329 D CA 0.622 54.612 54.000 -0.017 0.000 0.826 329 D CB -0.074 40.711 40.800 -0.024 0.000 0.973 329 D HN 0.139 nan 8.370 nan 0.000 0.460 330 L N -1.054 120.114 121.223 -0.092 0.000 2.046 330 L HA 0.012 4.389 4.340 0.061 0.000 0.208 330 L C 1.283 178.126 176.870 -0.046 0.000 1.077 330 L CA 0.608 55.395 54.840 -0.090 0.000 0.747 330 L CB -0.112 41.849 42.059 -0.163 0.000 0.896 330 L HN 0.186 nan 8.230 nan 0.000 0.432 331 M N -1.341 118.232 119.600 -0.046 0.000 2.365 331 M HA 0.304 4.820 4.480 0.061 0.000 0.288 331 M C -1.461 175.042 176.300 0.338 0.000 1.152 331 M CA -0.130 55.253 55.300 0.137 0.000 0.948 331 M CB 2.386 35.106 32.600 0.201 0.000 1.729 331 M HN -0.240 nan 8.290 nan 0.000 0.487 332 T N 1.469 116.191 114.554 0.280 0.000 2.923 332 T HA 0.400 4.786 4.350 0.061 0.000 0.311 332 T C -1.442 173.354 174.700 0.161 0.000 1.183 332 T CA -0.352 61.919 62.100 0.286 0.000 1.020 332 T CB 1.911 70.910 68.868 0.218 0.000 1.165 332 T HN 0.667 nan 8.240 nan 0.000 0.482 333 S N 3.195 118.956 115.700 0.101 0.000 2.416 333 S HA 0.272 4.778 4.470 0.061 0.000 0.302 333 S C 1.438 176.060 174.600 0.037 0.000 1.120 333 S CA -0.645 57.580 58.200 0.042 0.000 1.067 333 S CB -0.237 62.955 63.200 -0.013 0.000 1.057 333 S HN 0.544 nan 8.310 nan 0.000 0.518 334 V N 5.074 125.013 119.914 0.041 0.000 2.358 334 V HA 0.057 4.213 4.120 0.061 0.000 0.246 334 V C 0.682 176.787 176.094 0.020 0.000 1.047 334 V CA 1.148 63.468 62.300 0.034 0.000 1.035 334 V CB -0.432 31.411 31.823 0.034 0.000 0.658 334 V HN 0.738 nan 8.190 nan 0.000 0.452 335 L N 0.029 121.260 121.223 0.014 0.000 2.482 335 L HA 0.772 5.148 4.340 0.061 0.000 0.269 335 L C -0.128 176.740 176.870 -0.002 0.000 0.967 335 L CA -0.490 54.353 54.840 0.005 0.000 0.851 335 L CB 1.091 43.153 42.059 0.005 0.000 1.242 335 L HN 0.024 nan 8.230 nan 0.000 0.404 336 A N 5.674 128.488 122.820 -0.010 0.000 2.425 336 A HA 0.624 4.980 4.320 0.061 0.000 0.242 336 A C -2.225 175.349 177.584 -0.017 0.000 1.077 336 A CA -0.995 51.030 52.037 -0.020 0.000 0.781 336 A CB -0.725 18.257 19.000 -0.029 0.000 1.020 336 A HN 0.668 nan 8.150 nan 0.000 0.494 337 P HA 0.052 nan 4.420 nan 0.000 0.257 337 P C -0.388 176.902 177.300 -0.016 0.000 1.162 337 P CA 1.043 64.133 63.100 -0.018 0.000 0.762 337 P CB 0.145 31.831 31.700 -0.023 0.000 0.753 338 S N 1.437 117.129 115.700 -0.012 0.000 2.547 338 S HA 0.641 5.148 4.470 0.061 0.000 0.270 338 S C -0.068 174.526 174.600 -0.009 0.000 1.150 338 S CA -0.864 57.329 58.200 -0.011 0.000 0.850 338 S CB 1.119 64.314 63.200 -0.009 0.000 1.118 338 S HN 0.481 nan 8.310 nan 0.000 0.461 339 G N 2.048 110.843 108.800 -0.008 0.000 2.321 339 G HA2 0.390 4.386 3.960 0.061 0.000 0.237 339 G HA3 0.390 4.386 3.960 0.061 0.000 0.237 339 G C 0.583 175.480 174.900 -0.006 0.000 1.282 339 G CA 0.363 45.459 45.100 -0.007 0.000 0.886 339 G HN 1.227 nan 8.290 nan 0.000 0.528 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 4.386 4.350 0.061 0.000 0.228 340 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658