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 1l9q_1_C 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 PHLLGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 4 A CB 0.000 19.074 19.000 0.123 0.000 0.831 5 T N -0.243 114.318 114.554 0.011 0.000 2.816 5 T HA 0.607 4.958 4.350 0.001 0.000 0.282 5 T C 1.513 176.194 174.700 -0.031 0.000 0.993 5 T CA 0.321 62.418 62.100 -0.005 0.000 0.994 5 T CB 1.329 70.193 68.868 -0.008 0.000 1.025 5 T HN 2.014 nan 8.240 nan 0.000 0.529 6 A N 1.090 123.890 122.820 -0.034 0.000 1.940 6 A HA 0.135 4.456 4.320 0.001 0.000 0.219 6 A C 2.637 180.182 177.584 -0.066 0.000 1.176 6 A CA 1.939 53.942 52.037 -0.056 0.000 0.631 6 A CB -1.570 17.406 19.000 -0.040 0.000 0.814 6 A HN 1.242 nan 8.150 nan 0.000 0.446 7 A N -0.223 122.569 122.820 -0.047 0.000 1.877 7 A HA -0.175 4.146 4.320 0.001 0.000 0.216 7 A C 1.913 179.465 177.584 -0.054 0.000 1.186 7 A CA 1.657 53.667 52.037 -0.045 0.000 0.620 7 A CB -0.569 18.413 19.000 -0.030 0.000 0.822 7 A HN 0.633 nan 8.150 nan 0.000 0.443 8 E N -0.312 119.860 120.200 -0.047 0.000 2.085 8 E HA -0.169 4.182 4.350 0.001 0.000 0.194 8 E C 1.867 178.419 176.600 -0.080 0.000 0.994 8 E CA 1.312 57.686 56.400 -0.044 0.000 0.801 8 E CB -0.307 29.382 29.700 -0.018 0.000 0.743 8 E HN 0.710 nan 8.360 nan 0.000 0.453 9 I N 0.952 121.440 120.570 -0.136 0.000 2.252 9 I HA -0.229 3.941 4.170 0.001 0.000 0.245 9 I C 2.487 178.476 176.117 -0.214 0.000 1.102 9 I CA 0.815 61.952 61.300 -0.272 0.000 1.385 9 I CB -0.276 37.472 38.000 -0.419 0.000 1.064 9 I HN 0.076 nan 8.210 nan 0.000 0.414 10 A N 0.641 123.372 122.820 -0.147 0.000 2.070 10 A HA -0.058 4.262 4.320 0.001 0.000 0.220 10 A C 2.377 179.909 177.584 -0.086 0.000 1.159 10 A CA 1.649 53.619 52.037 -0.111 0.000 0.656 10 A CB -0.543 18.408 19.000 -0.081 0.000 0.800 10 A HN 0.440 nan 8.150 nan 0.000 0.453 11 A N -0.777 121.998 122.820 -0.076 0.000 2.178 11 A HA 0.417 4.737 4.320 0.001 0.000 0.211 11 A C 0.904 178.456 177.584 -0.052 0.000 1.157 11 A CA -0.204 51.800 52.037 -0.055 0.000 0.780 11 A CB -0.303 18.672 19.000 -0.041 0.000 0.828 11 A HN 0.430 nan 8.150 nan 0.000 0.476 12 L N 1.651 122.833 121.223 -0.067 0.000 2.461 12 L HA 0.199 4.540 4.340 0.001 0.000 0.272 12 L C -1.835 175.006 176.870 -0.048 0.000 1.197 12 L CA -1.688 53.122 54.840 -0.049 0.000 0.836 12 L CB 0.165 42.193 42.059 -0.052 0.000 1.105 12 L HN 0.165 nan 8.230 nan 0.000 0.477 13 P HA 0.181 nan 4.420 nan 0.000 0.272 13 P C -1.102 176.172 177.300 -0.044 0.000 1.223 13 P CA -0.244 62.834 63.100 -0.037 0.000 0.784 13 P CB 0.733 32.416 31.700 -0.030 0.000 0.923 14 R N 1.100 121.567 120.500 -0.054 0.000 2.637 14 R HA 0.472 4.813 4.340 0.001 0.000 0.291 14 R C -0.081 176.172 176.300 -0.078 0.000 0.963 14 R CA -0.705 55.353 56.100 -0.069 0.000 0.901 14 R CB 1.877 32.133 30.300 -0.074 0.000 1.160 14 R HN 0.511 nan 8.270 nan 0.000 0.457 15 Q N 2.465 122.202 119.800 -0.106 0.000 2.292 15 Q HA 0.277 4.618 4.340 0.001 0.000 0.270 15 Q C -1.362 174.517 176.000 -0.202 0.000 1.024 15 Q CA -0.722 55.006 55.803 -0.125 0.000 0.768 15 Q CB 1.696 30.372 28.738 -0.104 0.000 1.250 15 Q HN 0.353 nan 8.270 nan 0.000 0.447 16 K N 2.485 122.776 120.400 -0.182 0.000 2.258 16 K HA 0.408 4.729 4.320 0.001 0.000 0.284 16 K C -1.044 175.393 176.600 -0.271 0.000 1.051 16 K CA -0.381 55.771 56.287 -0.226 0.000 0.923 16 K CB 1.467 33.883 32.500 -0.140 0.000 1.046 16 K HN 0.389 nan 8.250 nan 0.000 0.474 17 V N 4.175 123.825 119.914 -0.440 0.000 2.547 17 V HA 0.165 4.285 4.120 0.001 0.000 0.299 17 V C -0.234 175.714 176.094 -0.244 0.000 1.040 17 V CA -0.829 61.209 62.300 -0.437 0.000 0.913 17 V CB 1.719 33.036 31.823 -0.843 0.000 0.992 17 V HN 0.752 nan 8.190 nan 0.000 0.449 18 E N 5.434 125.560 120.200 -0.123 0.000 2.109 18 E HA 0.435 4.786 4.350 0.001 0.000 0.278 18 E C -0.844 175.799 176.600 0.072 0.000 0.954 18 E CA -0.592 55.804 56.400 -0.007 0.000 0.779 18 E CB 1.504 31.212 29.700 0.013 0.000 1.093 18 E HN 0.487 nan 8.360 nan 0.000 0.401 19 L N 2.186 123.494 121.223 0.140 0.000 2.452 19 L HA 0.316 4.656 4.340 0.001 0.000 0.267 19 L C 0.566 177.563 176.870 0.213 0.000 1.188 19 L CA -0.771 54.209 54.840 0.233 0.000 0.821 19 L CB 0.908 43.112 42.059 0.241 0.000 1.102 19 L HN 0.506 nan 8.230 nan 0.000 0.470 20 V N -2.319 117.750 119.914 0.258 0.000 3.001 20 V HA 0.522 4.643 4.120 0.001 0.000 0.314 20 V C -0.799 175.444 176.094 0.248 0.000 1.099 20 V CA -1.118 61.318 62.300 0.227 0.000 0.989 20 V CB 1.957 33.918 31.823 0.231 0.000 1.040 20 V HN 0.528 nan 8.190 nan 0.000 0.434 21 D N 3.034 123.577 120.400 0.238 0.000 2.389 21 D HA 0.406 5.047 4.640 0.001 0.000 0.247 21 D C -2.456 173.997 176.300 0.256 0.000 1.128 21 D CA -1.094 53.042 54.000 0.227 0.000 0.884 21 D CB 1.058 41.972 40.800 0.191 0.000 1.194 21 D HN 0.490 nan 8.370 nan 0.000 0.441 22 P HA 0.059 nan 4.420 nan 0.000 0.270 22 P C -1.798 175.471 177.300 -0.052 0.000 1.223 22 P CA -0.837 62.314 63.100 0.084 0.000 0.785 22 P CB 0.194 31.895 31.700 0.003 0.000 0.923 23 P HA 0.029 nan 4.420 nan 0.000 0.249 23 P C -0.214 177.029 177.300 -0.095 0.000 1.229 23 P CA 0.374 63.333 63.100 -0.234 0.000 0.788 23 P CB 0.047 31.516 31.700 -0.386 0.000 1.072 24 F N 0.024 120.087 119.950 0.189 0.000 2.403 24 F HA 0.226 4.753 4.527 0.001 0.000 0.320 24 F C 1.135 177.014 175.800 0.131 0.000 1.176 24 F CA -0.481 57.611 58.000 0.153 0.000 1.206 24 F CB 0.499 39.575 39.000 0.126 0.000 1.235 24 F HN -0.353 nan 8.300 nan 0.000 0.565 25 V N 0.639 120.725 119.914 0.285 0.000 2.656 25 V HA 0.186 4.307 4.120 0.001 0.000 0.307 25 V C -0.051 176.152 176.094 0.181 0.000 1.051 25 V CA -1.084 61.309 62.300 0.156 0.000 0.893 25 V CB 1.485 33.335 31.823 0.045 0.000 0.999 25 V HN 0.798 nan 8.190 nan 0.000 0.426 26 H N 2.962 122.171 119.070 0.231 0.000 2.913 26 H HA 0.393 4.949 4.556 0.001 0.000 0.365 26 H C 0.238 175.742 175.328 0.294 0.000 1.155 26 H CA 0.018 56.202 56.048 0.227 0.000 1.417 26 H CB 0.880 30.776 29.762 0.225 0.000 1.386 26 H HN 0.796 nan 8.280 nan 0.000 0.614 27 A N 3.580 126.643 122.820 0.405 0.000 2.540 27 A HA 0.180 4.501 4.320 0.001 0.000 0.239 27 A C 0.136 177.975 177.584 0.425 0.000 1.061 27 A CA 0.447 52.652 52.037 0.279 0.000 0.758 27 A CB -0.309 18.783 19.000 0.155 0.000 0.991 27 A HN 1.043 nan 8.150 nan 0.000 0.502 28 H N -0.548 118.622 119.070 0.166 0.000 2.932 28 H HA 0.674 5.230 4.556 0.001 0.000 0.307 28 H C -1.156 174.246 175.328 0.123 0.000 1.391 28 H CA -0.285 55.871 56.048 0.180 0.000 1.130 28 H CB 0.790 30.646 29.762 0.156 0.000 1.836 28 H HN 0.849 nan 8.280 nan 0.000 0.522 29 S N 0.184 115.999 115.700 0.192 0.000 2.473 29 S HA 0.216 4.686 4.470 0.001 0.000 0.307 29 S C 0.608 175.353 174.600 0.241 0.000 1.094 29 S CA -0.745 57.496 58.200 0.069 0.000 1.070 29 S CB 2.813 66.038 63.200 0.042 0.000 1.019 29 S HN 0.708 nan 8.310 nan 0.000 0.480 30 Q N 1.311 121.149 119.800 0.063 0.000 2.020 30 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 30 Q C 0.160 176.287 176.000 0.211 0.000 0.982 30 Q CA 1.257 57.119 55.803 0.099 0.000 0.838 30 Q CB -0.135 28.477 28.738 -0.210 0.000 0.899 30 Q HN 0.676 nan 8.270 nan 0.000 0.423 31 V N 1.492 121.432 119.914 0.043 0.000 2.465 31 V HA 0.298 4.418 4.120 0.001 0.000 0.279 31 V C -0.009 175.987 176.094 -0.163 0.000 1.045 31 V CA -0.671 61.618 62.300 -0.018 0.000 0.938 31 V CB 0.966 32.758 31.823 -0.050 0.000 0.986 31 V HN 0.272 nan 8.190 nan 0.000 0.467 32 A N 4.565 127.125 122.820 -0.433 0.000 2.540 32 A HA 0.174 4.495 4.320 0.001 0.000 0.239 32 A C 0.411 177.827 177.584 -0.280 0.000 1.061 32 A CA -0.010 51.615 52.037 -0.686 0.000 0.758 32 A CB -0.098 18.509 19.000 -0.657 0.000 0.991 32 A HN 0.875 nan 8.150 nan 0.000 0.502 33 E N 1.625 121.700 120.200 -0.209 0.000 1.993 33 E HA 0.460 4.810 4.350 0.001 0.000 0.271 33 E C 0.732 177.279 176.600 -0.089 0.000 1.008 33 E CA 0.560 56.895 56.400 -0.108 0.000 0.814 33 E CB 0.522 30.182 29.700 -0.067 0.000 1.098 33 E HN 1.292 nan 8.360 nan 0.000 0.407 34 G N 2.376 111.130 108.800 -0.077 0.000 2.698 34 G HA2 -0.176 3.784 3.960 0.001 0.000 0.225 34 G HA3 -0.176 3.784 3.960 0.001 0.000 0.225 34 G C 0.317 175.185 174.900 -0.053 0.000 1.345 34 G CA -0.799 44.268 45.100 -0.055 0.000 0.871 34 G HN 0.669 nan 8.290 nan 0.000 0.540 35 G N -0.203 108.578 108.800 -0.031 0.000 2.588 35 G HA2 0.643 4.603 3.960 0.001 0.000 0.278 35 G HA3 0.643 4.603 3.960 0.001 0.000 0.278 35 G C -2.119 172.778 174.900 -0.005 0.000 1.307 35 G CA -0.201 44.889 45.100 -0.017 0.000 1.016 35 G HN 0.702 nan 8.290 nan 0.000 0.503 36 P HA 0.180 nan 4.420 nan 0.000 0.264 36 P C -0.438 176.903 177.300 0.067 0.000 1.183 36 P CA 0.425 63.555 63.100 0.051 0.000 0.763 36 P CB 0.500 32.253 31.700 0.087 0.000 0.807 37 K N 0.247 120.693 120.400 0.077 0.000 2.439 37 K HA 0.690 5.010 4.320 0.001 0.000 0.260 37 K C -1.382 175.275 176.600 0.094 0.000 1.032 37 K CA -1.181 55.140 56.287 0.058 0.000 0.882 37 K CB 1.075 33.582 32.500 0.011 0.000 1.420 37 K HN -0.041 nan 8.250 nan 0.000 0.455 38 V N 2.060 121.991 119.914 0.028 0.000 2.333 38 V HA 0.190 4.311 4.120 0.001 0.000 0.274 38 V C -0.586 175.475 176.094 -0.055 0.000 1.028 38 V CA -0.795 61.511 62.300 0.011 0.000 0.851 38 V CB 1.165 32.949 31.823 -0.064 0.000 1.000 38 V HN 0.508 nan 8.190 nan 0.000 0.456 39 V N 5.303 125.177 119.914 -0.068 0.000 2.406 39 V HA 0.325 4.446 4.120 0.001 0.000 0.272 39 V C 0.262 176.183 176.094 -0.289 0.000 1.043 39 V CA -0.605 61.581 62.300 -0.191 0.000 0.915 39 V CB 1.022 32.775 31.823 -0.116 0.000 0.988 39 V HN 0.881 nan 8.190 nan 0.000 0.466 40 E N 4.585 124.540 120.200 -0.409 0.000 2.197 40 E HA 0.638 4.988 4.350 0.001 0.000 0.281 40 E C -1.342 174.928 176.600 -0.550 0.000 0.995 40 E CA -0.218 55.986 56.400 -0.326 0.000 0.808 40 E CB 1.483 31.066 29.700 -0.195 0.000 1.093 40 E HN 0.550 nan 8.360 nan 0.000 0.394 41 F N 0.382 120.294 119.950 -0.063 0.000 2.588 41 F HA 0.464 4.992 4.527 0.000 0.000 0.314 41 F C 0.083 175.872 175.800 -0.019 0.000 1.069 41 F CA -0.776 57.194 58.000 -0.050 0.000 0.931 41 F CB 2.444 41.416 39.000 -0.046 0.000 1.260 41 F HN 0.150 nan 8.300 nan 0.000 0.465 42 T N 3.289 117.959 114.554 0.193 0.000 2.881 42 T HA 0.667 5.017 4.350 0.001 0.000 0.290 42 T C -0.742 174.034 174.700 0.127 0.000 1.000 42 T CA -0.652 61.523 62.100 0.126 0.000 0.978 42 T CB 1.280 70.194 68.868 0.077 0.000 0.997 42 T HN 0.418 nan 8.240 nan 0.000 0.443 43 M N 2.881 122.551 119.600 0.116 0.000 2.326 43 M HA 0.471 4.951 4.480 0.001 0.000 0.292 43 M C -1.113 175.264 176.300 0.129 0.000 1.081 43 M CA -0.958 54.419 55.300 0.129 0.000 0.919 43 M CB 2.511 35.193 32.600 0.137 0.000 1.634 43 M HN 0.251 nan 8.290 nan 0.000 0.451 44 V N 4.275 124.255 119.914 0.110 0.000 2.439 44 V HA 0.463 4.583 4.120 0.001 0.000 0.282 44 V C 0.008 176.141 176.094 0.065 0.000 1.039 44 V CA -0.577 61.771 62.300 0.080 0.000 0.913 44 V CB 1.725 33.584 31.823 0.059 0.000 0.983 44 V HN 0.694 nan 8.190 nan 0.000 0.460 45 I N 4.618 125.197 120.570 0.015 0.000 2.395 45 I HA 0.345 4.515 4.170 0.001 0.000 0.289 45 I C 0.136 176.189 176.117 -0.107 0.000 1.023 45 I CA -0.094 61.141 61.300 -0.109 0.000 1.350 45 I CB 0.743 38.591 38.000 -0.253 0.000 1.409 45 I HN 0.545 nan 8.210 nan 0.000 0.507 46 E N 6.538 126.661 120.200 -0.127 0.000 2.216 46 E HA 0.310 4.661 4.350 0.001 0.000 0.260 46 E C -1.069 175.461 176.600 -0.116 0.000 0.880 46 E CA -0.554 55.795 56.400 -0.084 0.000 0.765 46 E CB 1.858 31.535 29.700 -0.037 0.000 1.174 46 E HN 0.522 nan 8.360 nan 0.000 0.417 47 E N 3.301 123.452 120.200 -0.083 0.000 2.152 47 E HA 0.227 4.578 4.350 0.001 0.000 0.285 47 E C -0.118 176.459 176.600 -0.037 0.000 1.043 47 E CA -0.189 56.171 56.400 -0.066 0.000 0.839 47 E CB 0.929 30.627 29.700 -0.004 0.000 1.069 47 E HN 0.346 nan 8.360 nan 0.000 0.399 48 K N 1.758 122.121 120.400 -0.061 0.000 2.556 48 K HA 0.423 4.744 4.320 0.001 0.000 0.274 48 K C -0.957 175.554 176.600 -0.149 0.000 0.966 48 K CA -1.085 55.157 56.287 -0.075 0.000 0.865 48 K CB 1.574 34.036 32.500 -0.064 0.000 1.444 48 K HN 0.052 nan 8.250 nan 0.000 0.433 49 K N 1.754 122.034 120.400 -0.200 0.000 2.218 49 K HA 0.384 4.705 4.320 0.001 0.000 0.276 49 K C -0.045 176.430 176.600 -0.209 0.000 1.022 49 K CA -0.493 55.607 56.287 -0.310 0.000 0.946 49 K CB 0.577 32.893 32.500 -0.305 0.000 1.000 49 K HN 0.607 nan 8.250 nan 0.000 0.468 50 I N -1.409 119.020 120.570 -0.234 0.000 2.730 50 I HA 0.416 4.586 4.170 0.001 0.000 0.298 50 I C -0.728 175.258 176.117 -0.219 0.000 1.089 50 I CA -1.320 59.868 61.300 -0.186 0.000 1.041 50 I CB 1.966 39.870 38.000 -0.160 0.000 1.235 50 I HN 0.080 nan 8.210 nan 0.000 0.423 51 V N 5.763 125.577 119.914 -0.166 0.000 2.370 51 V HA 0.271 4.392 4.120 0.001 0.000 0.279 51 V C 0.982 176.973 176.094 -0.172 0.000 1.029 51 V CA -0.356 61.844 62.300 -0.165 0.000 0.870 51 V CB 1.289 33.048 31.823 -0.107 0.000 0.984 51 V HN 0.844 nan 8.190 nan 0.000 0.451 52 I N 0.578 121.000 120.570 -0.246 0.000 3.968 52 I HA 0.401 4.571 4.170 0.001 0.000 0.328 52 I C 0.208 176.240 176.117 -0.140 0.000 1.290 52 I CA 0.065 61.227 61.300 -0.230 0.000 1.163 52 I CB 0.431 38.177 38.000 -0.424 0.000 1.024 52 I HN 0.673 nan 8.210 nan 0.000 0.413 53 D N -0.343 119.993 120.400 -0.107 0.000 2.643 53 D HA 0.111 4.752 4.640 0.001 0.000 0.283 53 D C -0.163 176.132 176.300 -0.009 0.000 1.242 53 D CA -0.336 53.655 54.000 -0.015 0.000 0.863 53 D CB 0.516 41.364 40.800 0.080 0.000 1.382 53 D HN 0.051 nan 8.370 nan 0.000 0.444 54 D N -0.918 119.490 120.400 0.014 0.000 2.363 54 D HA 0.120 4.760 4.640 0.001 0.000 0.226 54 D C 1.158 177.472 176.300 0.023 0.000 1.020 54 D CA 0.426 54.433 54.000 0.011 0.000 0.892 54 D CB -0.290 40.518 40.800 0.013 0.000 0.900 54 D HN 0.440 nan 8.370 nan 0.000 0.531 55 A N -0.189 122.657 122.820 0.042 0.000 2.308 55 A HA 0.568 4.889 4.320 0.001 0.000 0.217 55 A C 1.868 179.478 177.584 0.044 0.000 1.216 55 A CA 0.226 52.300 52.037 0.061 0.000 0.864 55 A CB -0.526 18.548 19.000 0.123 0.000 0.902 55 A HN 0.519 nan 8.150 nan 0.000 0.499 56 G N -0.595 108.209 108.800 0.008 0.000 2.143 56 G HA2 -0.236 3.724 3.960 0.001 0.000 0.248 56 G HA3 -0.236 3.724 3.960 0.001 0.000 0.248 56 G C 0.325 175.203 174.900 -0.037 0.000 0.991 56 G CA 0.392 45.482 45.100 -0.017 0.000 0.689 56 G HN 0.592 nan 8.290 nan 0.000 0.522 57 T N 1.171 115.691 114.554 -0.056 0.000 2.902 57 T HA 0.413 4.764 4.350 0.001 0.000 0.301 57 T C 0.431 175.000 174.700 -0.218 0.000 1.012 57 T CA 0.544 62.563 62.100 -0.135 0.000 1.151 57 T CB 1.154 69.836 68.868 -0.309 0.000 0.946 57 T HN 0.485 nan 8.240 nan 0.000 0.542 58 E N 1.313 121.405 120.200 -0.180 0.000 2.212 58 E HA 0.643 4.993 4.350 0.001 0.000 0.270 58 E C -0.971 175.474 176.600 -0.258 0.000 0.956 58 E CA -0.903 55.370 56.400 -0.212 0.000 0.825 58 E CB 1.973 31.593 29.700 -0.133 0.000 1.167 58 E HN 0.232 nan 8.360 nan 0.000 0.400 59 V N 2.033 121.735 119.914 -0.352 0.000 2.709 59 V HA 0.139 4.259 4.120 0.001 0.000 0.308 59 V C -0.753 175.174 176.094 -0.279 0.000 1.062 59 V CA -0.776 61.304 62.300 -0.368 0.000 0.901 59 V CB 1.916 33.248 31.823 -0.818 0.000 1.003 59 V HN 0.695 nan 8.190 nan 0.000 0.425 60 H N 3.604 122.585 119.070 -0.147 0.000 2.969 60 H HA 0.460 5.016 4.556 0.001 0.000 0.269 60 H C 0.379 175.607 175.328 -0.166 0.000 1.223 60 H CA 0.050 56.030 56.048 -0.113 0.000 1.400 60 H CB 1.181 30.911 29.762 -0.053 0.000 1.500 60 H HN 0.790 nan 8.280 nan 0.000 0.486 61 A N 4.197 126.943 122.820 -0.124 0.000 2.371 61 A HA 0.374 4.694 4.320 0.001 0.000 0.257 61 A C 0.396 177.892 177.584 -0.148 0.000 1.089 61 A CA -0.308 51.661 52.037 -0.112 0.000 0.794 61 A CB 0.398 19.346 19.000 -0.088 0.000 1.029 61 A HN 0.742 nan 8.150 nan 0.000 0.488 62 M N 2.424 121.905 119.600 -0.199 0.000 2.006 62 M HA 0.430 4.911 4.480 0.001 0.000 0.314 62 M C -0.200 175.912 176.300 -0.314 0.000 0.926 62 M CA 0.055 55.166 55.300 -0.315 0.000 0.906 62 M CB 1.477 33.834 32.600 -0.405 0.000 1.422 62 M HN 0.736 nan 8.290 nan 0.000 0.397 63 A N 2.910 125.575 122.820 -0.258 0.000 2.287 63 A HA 0.769 5.090 4.320 0.001 0.000 0.317 63 A C -0.859 176.650 177.584 -0.125 0.000 1.220 63 A CA -0.500 51.445 52.037 -0.152 0.000 0.835 63 A CB 0.401 19.376 19.000 -0.042 0.000 1.180 63 A HN 0.645 nan 8.150 nan 0.000 0.500 64 F N 2.160 122.113 119.950 0.005 0.000 2.543 64 F HA 0.144 4.671 4.527 0.001 0.000 0.375 64 F C 1.455 177.290 175.800 0.058 0.000 1.075 64 F CA 1.229 59.252 58.000 0.039 0.000 1.225 64 F CB 0.227 39.312 39.000 0.142 0.000 1.099 64 F HN 0.850 nan 8.300 nan 0.000 0.561 65 N N 1.928 120.769 118.700 0.235 0.000 2.753 65 N HA -0.226 4.514 4.740 0.001 0.000 0.251 65 N C 0.954 176.534 175.510 0.117 0.000 1.097 65 N CA 1.364 54.513 53.050 0.164 0.000 0.786 65 N CB -1.074 37.526 38.487 0.188 0.000 1.137 65 N HN 1.139 nan 8.380 nan 0.000 0.566 66 G N -2.543 106.306 108.800 0.081 0.000 2.162 66 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 66 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 66 G C 0.145 175.076 174.900 0.053 0.000 0.976 66 G CA 1.433 46.561 45.100 0.046 0.000 0.655 66 G HN 1.385 nan 8.290 nan 0.000 0.533 67 T N -3.041 111.565 114.554 0.087 0.000 2.901 67 T HA 0.739 5.089 4.350 0.001 0.000 0.293 67 T C -0.776 173.978 174.700 0.089 0.000 1.084 67 T CA -0.468 61.681 62.100 0.081 0.000 1.008 67 T CB 3.045 71.973 68.868 0.100 0.000 1.170 67 T HN 0.891 nan 8.240 nan 0.000 0.509 68 V N 3.433 123.385 119.914 0.063 0.000 2.409 68 V HA 0.493 4.613 4.120 0.001 0.000 0.290 68 V C -2.179 173.918 176.094 0.005 0.000 1.017 68 V CA -1.779 60.555 62.300 0.058 0.000 0.841 68 V CB 1.538 33.415 31.823 0.090 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.236 nan 4.420 nan 0.000 0.275 69 P C 0.338 177.721 177.300 0.138 0.000 1.266 69 P CA 0.019 63.137 63.100 0.030 0.000 0.793 69 P CB 1.045 32.729 31.700 -0.027 0.000 1.074 70 G N 0.522 109.444 108.800 0.202 0.000 2.636 70 G HA2 0.300 4.261 3.960 0.001 0.000 0.246 70 G HA3 0.300 4.261 3.960 0.001 0.000 0.246 70 G C -2.259 172.825 174.900 0.307 0.000 1.216 70 G CA -0.979 44.310 45.100 0.315 0.000 0.854 70 G HN 0.426 nan 8.290 nan 0.000 0.572 71 P HA 0.094 nan 4.420 nan 0.000 0.270 71 P C -0.416 177.002 177.300 0.196 0.000 1.223 71 P CA -0.505 62.758 63.100 0.271 0.000 0.785 71 P CB 1.102 32.943 31.700 0.234 0.000 0.923 72 L N 2.753 124.031 121.223 0.093 0.000 2.319 72 L HA 0.284 4.624 4.340 0.001 0.000 0.280 72 L C 0.196 177.060 176.870 -0.010 0.000 1.099 72 L CA 0.126 54.881 54.840 -0.141 0.000 0.828 72 L CB -0.097 41.785 42.059 -0.295 0.000 1.150 72 L HN 0.292 nan 8.230 nan 0.000 0.442 73 M N 5.291 124.845 119.600 -0.076 0.000 2.238 73 M HA 0.458 4.939 4.480 0.001 0.000 0.350 73 M C -1.010 175.284 176.300 -0.009 0.000 1.138 73 M CA -0.685 54.518 55.300 -0.162 0.000 1.040 73 M CB 1.743 33.876 32.600 -0.779 0.000 1.639 73 M HN 0.263 nan 8.290 nan 0.000 0.451 74 V N 4.547 124.635 119.914 0.289 0.000 2.448 74 V HA 0.718 4.838 4.120 0.001 0.000 0.295 74 V C -0.140 176.089 176.094 0.225 0.000 1.025 74 V CA -0.685 61.641 62.300 0.044 0.000 0.859 74 V CB 1.587 33.186 31.823 -0.374 0.000 0.988 74 V HN 0.772 nan 8.190 nan 0.000 0.431 75 V N 1.940 121.886 119.914 0.054 0.000 3.105 75 V HA 0.745 4.866 4.120 0.001 0.000 0.311 75 V C -1.072 174.948 176.094 -0.125 0.000 1.287 75 V CA -0.896 61.448 62.300 0.073 0.000 1.066 75 V CB 2.271 34.135 31.823 0.069 0.000 1.105 75 V HN 0.816 nan 8.190 nan 0.000 0.462 76 H N -0.405 118.697 119.070 0.053 0.000 2.670 76 H HA 0.566 5.122 4.556 0.001 0.000 0.361 76 H C -0.246 175.089 175.328 0.012 0.000 1.169 76 H CA -0.295 55.780 56.048 0.046 0.000 1.198 76 H CB 1.384 31.170 29.762 0.039 0.000 1.700 76 H HN 0.912 nan 8.280 nan 0.000 0.542 77 Q N 1.252 121.136 119.800 0.140 0.000 2.304 77 Q HA -0.115 4.225 4.340 0.001 0.000 0.301 77 Q C -0.367 175.640 176.000 0.011 0.000 1.063 77 Q CA 0.647 56.490 55.803 0.067 0.000 0.947 77 Q CB 0.170 28.960 28.738 0.086 0.000 1.201 77 Q HN 0.728 nan 8.270 nan 0.000 0.389 78 D N 1.619 121.972 120.400 -0.078 0.000 3.077 78 D HA -0.172 4.468 4.640 0.001 0.000 0.212 78 D C -0.838 175.317 176.300 -0.242 0.000 1.125 78 D CA 1.180 55.078 54.000 -0.170 0.000 0.970 78 D CB -0.536 40.212 40.800 -0.087 0.000 1.110 78 D HN 0.588 nan 8.370 nan 0.000 0.419 79 D N -1.028 119.267 120.400 -0.174 0.000 2.411 79 D HA 0.334 4.975 4.640 0.001 0.000 0.251 79 D C 0.313 176.397 176.300 -0.361 0.000 1.201 79 D CA 0.066 53.995 54.000 -0.119 0.000 0.996 79 D CB 0.353 41.145 40.800 -0.012 0.000 1.101 79 D HN -0.008 nan 8.370 nan 0.000 0.504 80 Y N -0.046 120.161 120.300 -0.156 0.000 2.377 80 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 80 Y C 0.032 175.734 175.900 -0.331 0.000 1.011 80 Y CA -0.811 57.131 58.100 -0.262 0.000 1.093 80 Y CB 1.453 39.805 38.460 -0.180 0.000 1.201 80 Y HN 0.085 nan 8.280 nan 0.000 0.455 81 L N 3.445 124.364 121.223 -0.507 0.000 2.287 81 L HA 0.509 4.849 4.340 0.001 0.000 0.287 81 L C -0.723 175.949 176.870 -0.330 0.000 1.022 81 L CA -0.439 54.137 54.840 -0.440 0.000 0.814 81 L CB 1.068 42.627 42.059 -0.833 0.000 1.217 81 L HN 0.726 nan 8.230 nan 0.000 0.420 82 E N 5.778 125.932 120.200 -0.077 0.000 2.141 82 E HA 0.297 4.648 4.350 0.001 0.000 0.259 82 E C -1.618 175.026 176.600 0.073 0.000 0.883 82 E CA -0.568 55.819 56.400 -0.023 0.000 0.744 82 E CB 1.373 31.055 29.700 -0.031 0.000 1.150 82 E HN 0.556 nan 8.360 nan 0.000 0.420 83 L N 4.419 125.700 121.223 0.096 0.000 2.282 83 L HA 0.455 4.796 4.340 0.001 0.000 0.288 83 L C -0.774 176.169 176.870 0.122 0.000 1.033 83 L CA -0.275 54.658 54.840 0.156 0.000 0.807 83 L CB 1.741 43.928 42.059 0.212 0.000 1.209 83 L HN 0.560 nan 8.230 nan 0.000 0.423 84 T N 6.015 120.635 114.554 0.109 0.000 2.738 84 T HA 0.362 4.713 4.350 0.001 0.000 0.298 84 T C -0.337 174.423 174.700 0.099 0.000 0.962 84 T CA -0.239 61.913 62.100 0.087 0.000 0.972 84 T CB 0.962 69.868 68.868 0.064 0.000 0.928 84 T HN 0.336 nan 8.240 nan 0.000 0.474 85 L N 5.790 127.075 121.223 0.104 0.000 2.313 85 L HA 0.668 5.009 4.340 0.001 0.000 0.283 85 L C -1.069 175.864 176.870 0.105 0.000 1.013 85 L CA -0.533 54.379 54.840 0.120 0.000 0.816 85 L CB 0.793 42.938 42.059 0.142 0.000 1.236 85 L HN 0.593 nan 8.230 nan 0.000 0.419 86 I N 4.473 125.104 120.570 0.101 0.000 2.436 86 I HA 0.381 4.551 4.170 0.001 0.000 0.289 86 I C -0.576 175.587 176.117 0.076 0.000 1.010 86 I CA -0.622 60.726 61.300 0.081 0.000 1.098 86 I CB 1.796 39.835 38.000 0.066 0.000 1.266 86 I HN 0.543 nan 8.210 nan 0.000 0.434 87 N N 8.149 126.897 118.700 0.079 0.000 2.621 87 N HA 0.418 5.158 4.740 0.001 0.000 0.237 87 N C -2.734 172.818 175.510 0.070 0.000 0.997 87 N CA -2.169 50.934 53.050 0.088 0.000 0.918 87 N CB 1.147 39.714 38.487 0.133 0.000 1.122 87 N HN 0.134 nan 8.380 nan 0.000 0.510 88 P HA 0.014 nan 4.420 nan 0.000 0.268 88 P C 0.550 177.878 177.300 0.046 0.000 1.208 88 P CA 0.087 63.213 63.100 0.044 0.000 0.777 88 P CB 0.519 32.239 31.700 0.034 0.000 0.875 89 E N 0.354 120.576 120.200 0.037 0.000 2.333 89 E HA -0.168 4.182 4.350 0.001 0.000 0.198 89 E C 0.857 177.477 176.600 0.034 0.000 1.007 89 E CA 1.479 57.900 56.400 0.034 0.000 0.845 89 E CB -0.913 28.803 29.700 0.028 0.000 0.766 89 E HN 0.483 nan 8.360 nan 0.000 0.507 90 T N -1.604 112.970 114.554 0.033 0.000 3.085 90 T HA 0.009 4.360 4.350 0.001 0.000 0.263 90 T C 0.748 175.471 174.700 0.039 0.000 1.127 90 T CA -0.092 62.027 62.100 0.032 0.000 1.103 90 T CB -0.179 68.705 68.868 0.027 0.000 0.921 90 T HN -0.036 nan 8.240 nan 0.000 0.510 91 N N 1.972 120.702 118.700 0.050 0.000 2.463 91 N HA 0.297 5.038 4.740 0.001 0.000 0.270 91 N C 1.353 176.901 175.510 0.063 0.000 1.205 91 N CA 0.366 53.457 53.050 0.069 0.000 0.974 91 N CB 1.529 40.082 38.487 0.109 0.000 1.197 91 N HN 0.448 nan 8.380 nan 0.000 0.504 92 T N -2.856 111.737 114.554 0.065 0.000 2.971 92 T HA 0.342 4.693 4.350 0.001 0.000 0.252 92 T C 0.667 175.377 174.700 0.017 0.000 1.022 92 T CA 0.121 62.246 62.100 0.041 0.000 0.980 92 T CB 0.026 68.920 68.868 0.044 0.000 1.044 92 T HN 0.233 nan 8.240 nan 0.000 0.501 93 L N 1.375 122.590 121.223 -0.013 0.000 2.319 93 L HA 0.635 4.976 4.340 0.001 0.000 0.267 93 L C 0.153 176.847 176.870 -0.293 0.000 1.011 93 L CA -1.456 53.301 54.840 -0.138 0.000 0.818 93 L CB 1.820 43.760 42.059 -0.198 0.000 1.316 93 L HN 0.113 nan 8.230 nan 0.000 0.432 94 M N 1.612 121.066 119.600 -0.243 0.000 2.242 94 M HA 0.317 4.798 4.480 0.001 0.000 0.344 94 M C -1.082 174.973 176.300 -0.408 0.000 1.140 94 M CA 0.473 55.654 55.300 -0.198 0.000 1.160 94 M CB 0.343 32.885 32.600 -0.096 0.000 1.491 94 M HN 0.556 nan 8.290 nan 0.000 0.459 95 H N 2.252 121.346 119.070 0.041 0.000 2.990 95 H HA 0.572 5.128 4.556 0.001 0.000 0.343 95 H C -1.013 174.333 175.328 0.029 0.000 1.270 95 H CA -0.663 55.402 56.048 0.029 0.000 1.118 95 H CB 1.898 31.669 29.762 0.014 0.000 1.861 95 H HN 0.820 nan 8.280 nan 0.000 0.544 96 N N 0.374 119.188 118.700 0.191 0.000 3.449 96 N HA 0.381 5.121 4.740 0.001 0.000 0.312 96 N C -1.521 174.110 175.510 0.203 0.000 1.582 96 N CA -0.681 52.460 53.050 0.152 0.000 0.850 96 N CB 1.905 40.438 38.487 0.077 0.000 1.822 96 N HN 0.629 nan 8.380 nan 0.000 0.577 97 I N -0.490 120.142 120.570 0.104 0.000 2.644 97 I HA 0.357 4.528 4.170 0.001 0.000 0.291 97 I C -1.911 174.116 176.117 -0.149 0.000 1.180 97 I CA -0.490 60.799 61.300 -0.018 0.000 1.040 97 I CB 1.887 39.760 38.000 -0.211 0.000 1.255 97 I HN 0.652 nan 8.210 nan 0.000 0.422 98 D N 7.131 127.359 120.400 -0.287 0.000 2.425 98 D HA 0.334 4.975 4.640 0.001 0.000 0.240 98 D C -1.608 174.481 176.300 -0.353 0.000 1.080 98 D CA -0.038 53.797 54.000 -0.275 0.000 0.836 98 D CB 0.837 41.426 40.800 -0.350 0.000 1.125 98 D HN 0.217 nan 8.370 nan 0.000 0.525 99 F N 2.962 122.772 119.950 -0.233 0.000 2.371 99 F HA 0.257 4.784 4.527 0.001 0.000 0.363 99 F C 1.816 177.505 175.800 -0.185 0.000 1.122 99 F CA -0.487 57.356 58.000 -0.261 0.000 1.129 99 F CB 1.116 39.775 39.000 -0.568 0.000 1.173 99 F HN 0.540 nan 8.300 nan 0.000 0.489 100 H N 1.989 121.067 119.070 0.012 0.000 2.518 100 H HA -0.106 4.450 4.556 0.001 0.000 0.289 100 H C 1.882 177.105 175.328 -0.174 0.000 1.051 100 H CA 0.565 56.631 56.048 0.030 0.000 1.280 100 H CB 0.467 30.362 29.762 0.222 0.000 1.380 100 H HN 0.748 nan 8.280 nan 0.000 0.566 101 A N 0.952 123.561 122.820 -0.352 0.000 2.167 101 A HA 0.280 4.601 4.320 0.001 0.000 0.214 101 A C 1.375 178.544 177.584 -0.692 0.000 1.151 101 A CA 0.498 51.883 52.037 -1.086 0.000 0.735 101 A CB -0.004 18.451 19.000 -0.908 0.000 0.802 101 A HN 0.315 nan 8.150 nan 0.000 0.467 102 A N -0.807 121.576 122.820 -0.728 0.000 2.269 102 A HA 0.624 4.945 4.320 0.001 0.000 0.319 102 A C -0.023 177.363 177.584 -0.330 0.000 1.110 102 A CA -0.178 51.389 52.037 -0.783 0.000 0.847 102 A CB 0.444 18.637 19.000 -1.345 0.000 1.161 102 A HN 0.156 nan 8.150 nan 0.000 0.497 103 T N 0.558 114.995 114.554 -0.195 0.000 2.791 103 T HA 0.675 5.025 4.350 0.001 0.000 0.288 103 T C 0.032 174.698 174.700 -0.056 0.000 0.999 103 T CA 0.531 62.575 62.100 -0.092 0.000 0.952 103 T CB 0.895 69.736 68.868 -0.044 0.000 0.938 103 T HN 2.169 nan 8.240 nan 0.000 0.444 104 G N 1.920 110.692 108.800 -0.046 0.000 2.539 104 G HA2 0.421 4.382 3.960 0.001 0.000 0.686 104 G HA3 0.421 4.382 3.960 0.001 0.000 0.686 104 G C 0.134 175.023 174.900 -0.019 0.000 1.258 104 G CA -0.346 44.742 45.100 -0.021 0.000 0.846 104 G HN 1.741 nan 8.290 nan 0.000 0.647 105 A N -0.030 122.788 122.820 -0.003 0.000 2.511 105 A HA 0.105 4.425 4.320 0.001 0.000 0.297 105 A C 1.472 179.056 177.584 0.000 0.000 1.476 105 A CA 1.704 53.743 52.037 0.004 0.000 0.757 105 A CB -1.857 17.152 19.000 0.015 0.000 1.072 105 A HN 2.536 nan 8.150 nan 0.000 0.413 106 L N -3.374 117.847 121.223 -0.004 0.000 3.678 106 L HA -0.272 4.068 4.340 0.001 0.000 0.425 106 L C 1.577 178.439 176.870 -0.015 0.000 1.240 106 L CA 0.760 55.599 54.840 -0.001 0.000 0.876 106 L CB -2.121 39.945 42.059 0.012 0.000 1.766 106 L HN 2.340 nan 8.230 nan 0.000 0.917 107 G N -1.515 107.263 108.800 -0.037 0.000 2.155 107 G HA2 0.015 3.975 3.960 0.001 0.000 0.257 107 G HA3 0.015 3.975 3.960 0.001 0.000 0.257 107 G C 1.171 176.045 174.900 -0.044 0.000 0.983 107 G CA 0.768 45.828 45.100 -0.068 0.000 0.676 107 G HN 1.913 nan 8.290 nan 0.000 0.528 108 G N -1.900 106.894 108.800 -0.011 0.000 2.218 108 G HA2 0.104 4.064 3.960 0.001 0.000 0.216 108 G HA3 0.104 4.064 3.960 0.001 0.000 0.216 108 G C 1.974 176.899 174.900 0.041 0.000 0.994 108 G CA 1.050 46.176 45.100 0.042 0.000 0.637 108 G HN 1.855 nan 8.290 nan 0.000 0.505 109 G N 0.848 109.654 108.800 0.010 0.000 2.450 109 G HA2 0.184 4.145 3.960 0.001 0.000 0.220 109 G HA3 0.184 4.145 3.960 0.001 0.000 0.220 109 G C 1.702 176.617 174.900 0.025 0.000 1.130 109 G CA 1.798 46.905 45.100 0.012 0.000 0.760 109 G HN 1.510 nan 8.290 nan 0.000 0.557 110 G N 0.045 108.859 108.800 0.022 0.000 2.598 110 G HA2 0.116 4.077 3.960 0.001 0.000 0.215 110 G HA3 0.116 4.077 3.960 0.001 0.000 0.215 110 G C 1.379 176.296 174.900 0.029 0.000 1.131 110 G CA 0.212 45.326 45.100 0.023 0.000 0.785 110 G HN 0.448 nan 8.290 nan 0.000 0.539 111 L N 0.559 121.805 121.223 0.039 0.000 2.766 111 L HA 0.203 4.543 4.340 0.001 0.000 0.242 111 L C 1.605 178.508 176.870 0.056 0.000 1.136 111 L CA 0.684 55.552 54.840 0.046 0.000 0.933 111 L CB 0.659 42.749 42.059 0.051 0.000 1.241 111 L HN 0.225 nan 8.230 nan 0.000 0.522 112 T N -4.903 109.688 114.554 0.061 0.000 3.252 112 T HA 0.218 4.568 4.350 0.001 0.000 0.286 112 T C 0.316 175.059 174.700 0.072 0.000 1.013 112 T CA -0.418 61.727 62.100 0.075 0.000 0.914 112 T CB -0.058 68.868 68.868 0.097 0.000 1.131 112 T HN 0.063 nan 8.240 nan 0.000 0.529 113 E N 2.646 122.877 120.200 0.052 0.000 2.159 113 E HA 0.319 4.669 4.350 0.001 0.000 0.272 113 E C -0.005 176.623 176.600 0.045 0.000 1.138 113 E CA -0.194 56.231 56.400 0.042 0.000 0.915 113 E CB 0.323 30.036 29.700 0.021 0.000 1.028 113 E HN 0.701 nan 8.360 nan 0.000 0.423 114 I N 0.635 121.241 120.570 0.061 0.000 2.436 114 I HA 0.398 4.568 4.170 0.001 0.000 0.289 114 I C -0.317 175.832 176.117 0.055 0.000 1.010 114 I CA -0.989 60.348 61.300 0.062 0.000 1.098 114 I CB 1.505 39.555 38.000 0.084 0.000 1.266 114 I HN 0.183 nan 8.210 nan 0.000 0.434 115 N N 5.778 124.500 118.700 0.037 0.000 2.408 115 N HA 0.383 5.123 4.740 0.001 0.000 0.260 115 N C -2.590 172.947 175.510 0.045 0.000 1.242 115 N CA -1.256 51.810 53.050 0.026 0.000 0.959 115 N CB 0.490 38.986 38.487 0.015 0.000 1.201 115 N HN 0.434 nan 8.380 nan 0.000 0.511 116 P HA 0.014 nan 4.420 nan 0.000 0.264 116 P C 0.554 177.880 177.300 0.043 0.000 1.183 116 P CA 0.953 64.086 63.100 0.055 0.000 0.763 116 P CB 0.462 32.189 31.700 0.045 0.000 0.807 117 G N 1.265 110.092 108.800 0.045 0.000 2.175 117 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 117 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 117 G C -0.003 174.920 174.900 0.037 0.000 0.982 117 G CA -0.225 44.897 45.100 0.037 0.000 0.641 117 G HN 0.548 nan 8.290 nan 0.000 0.527 118 E N -0.046 120.181 120.200 0.045 0.000 2.281 118 E HA 0.670 5.020 4.350 0.001 0.000 0.262 118 E C 0.019 176.651 176.600 0.054 0.000 0.933 118 E CA -0.747 55.680 56.400 0.045 0.000 0.809 118 E CB 1.574 31.300 29.700 0.043 0.000 1.242 118 E HN 0.479 nan 8.360 nan 0.000 0.418 119 K N -0.483 119.948 120.400 0.051 0.000 2.509 119 K HA 0.700 5.020 4.320 0.001 0.000 0.266 119 K C -1.149 175.486 176.600 0.058 0.000 0.987 119 K CA -0.724 55.598 56.287 0.059 0.000 0.868 119 K CB 2.466 34.998 32.500 0.052 0.000 1.421 119 K HN 0.425 nan 8.250 nan 0.000 0.444 120 T N 0.483 115.077 114.554 0.067 0.000 2.853 120 T HA 0.550 4.901 4.350 0.001 0.000 0.311 120 T C -1.723 173.020 174.700 0.071 0.000 1.307 120 T CA -0.821 61.318 62.100 0.065 0.000 1.019 120 T CB 1.027 69.938 68.868 0.072 0.000 1.264 120 T HN 0.574 nan 8.240 nan 0.000 0.497 121 I N 3.547 124.155 120.570 0.064 0.000 2.447 121 I HA 0.542 4.712 4.170 0.001 0.000 0.287 121 I C -1.181 174.979 176.117 0.072 0.000 1.023 121 I CA -0.943 60.396 61.300 0.064 0.000 1.083 121 I CB 1.868 39.893 38.000 0.041 0.000 1.245 121 I HN 0.436 nan 8.210 nan 0.000 0.434 122 L N 7.314 128.596 121.223 0.098 0.000 2.346 122 L HA 0.641 4.982 4.340 0.001 0.000 0.276 122 L C -0.731 176.198 176.870 0.099 0.000 1.006 122 L CA -0.215 54.695 54.840 0.116 0.000 0.817 122 L CB 1.707 43.873 42.059 0.177 0.000 1.272 122 L HN 0.613 nan 8.230 nan 0.000 0.421 123 R N 4.410 124.966 120.500 0.092 0.000 2.561 123 R HA 0.664 5.004 4.340 0.001 0.000 0.297 123 R C -1.880 174.502 176.300 0.138 0.000 0.969 123 R CA -0.550 55.580 56.100 0.051 0.000 0.879 123 R CB 1.304 31.618 30.300 0.022 0.000 1.178 123 R HN 0.685 nan 8.270 nan 0.000 0.445 124 F N 0.719 120.644 119.950 -0.042 0.000 2.626 124 F HA 0.513 5.040 4.527 0.000 0.000 0.311 124 F C -1.351 174.399 175.800 -0.084 0.000 1.088 124 F CA -1.244 56.720 58.000 -0.061 0.000 0.949 124 F CB 1.351 40.251 39.000 -0.167 0.000 1.322 124 F HN 0.295 nan 8.300 nan 0.000 0.461 125 K N 2.157 122.564 120.400 0.012 0.000 2.276 125 K HA 0.673 4.994 4.320 0.001 0.000 0.285 125 K C -0.354 176.158 176.600 -0.146 0.000 1.062 125 K CA -0.558 55.514 56.287 -0.357 0.000 0.918 125 K CB 1.238 33.529 32.500 -0.349 0.000 1.055 125 K HN 0.931 nan 8.250 nan 0.000 0.477 126 A N 3.986 126.625 122.820 -0.302 0.000 3.037 126 A HA 0.048 4.368 4.320 0.001 0.000 0.272 126 A C 1.109 178.640 177.584 -0.087 0.000 1.723 126 A CA -0.194 51.774 52.037 -0.115 0.000 1.413 126 A CB -0.773 18.129 19.000 -0.164 0.000 1.112 126 A HN 0.930 nan 8.150 nan 0.000 0.606 127 T N -1.442 113.078 114.554 -0.058 0.000 3.035 127 T HA 0.056 4.406 4.350 0.001 0.000 0.268 127 T C 0.652 175.364 174.700 0.020 0.000 1.109 127 T CA 0.919 62.998 62.100 -0.035 0.000 1.119 127 T CB -0.193 68.658 68.868 -0.027 0.000 0.900 127 T HN 0.510 nan 8.240 nan 0.000 0.503 128 K N 2.570 122.998 120.400 0.047 0.000 2.345 128 K HA 0.451 4.772 4.320 0.001 0.000 0.255 128 K C -3.012 173.751 176.600 0.271 0.000 0.934 128 K CA -2.485 53.898 56.287 0.159 0.000 0.801 128 K CB 2.202 34.840 32.500 0.229 0.000 1.137 128 K HN 0.094 nan 8.250 nan 0.000 0.424 129 P HA 0.298 nan 4.420 nan 0.000 0.285 129 P C -0.236 177.111 177.300 0.079 0.000 1.259 129 P CA 0.019 63.282 63.100 0.272 0.000 0.794 129 P CB 1.536 33.405 31.700 0.282 0.000 0.940 130 G N 1.201 109.934 108.800 -0.113 0.000 2.369 130 G HA2 0.288 4.249 3.960 0.001 0.000 0.293 130 G HA3 0.288 4.249 3.960 0.001 0.000 0.293 130 G C -1.111 173.398 174.900 -0.650 0.000 1.301 130 G CA -0.363 44.045 45.100 -1.152 0.000 0.913 130 G HN 0.490 nan 8.290 nan 0.000 0.540 131 V N -2.006 117.424 119.914 -0.806 0.000 2.539 131 V HA 0.924 5.044 4.120 0.001 0.000 0.292 131 V C -0.452 175.377 176.094 -0.441 0.000 1.045 131 V CA -0.893 61.205 62.300 -0.338 0.000 0.945 131 V CB 0.895 32.590 31.823 -0.214 0.000 0.993 131 V HN 0.802 nan 8.190 nan 0.000 0.464 132 F N 1.438 121.352 119.950 -0.061 0.000 2.591 132 F HA 0.645 5.172 4.527 0.001 0.000 0.309 132 F C 0.038 175.826 175.800 -0.020 0.000 1.098 132 F CA -1.028 56.979 58.000 0.012 0.000 0.937 132 F CB 2.232 41.279 39.000 0.079 0.000 1.250 132 F HN 0.405 nan 8.300 nan 0.000 0.447 133 V N 2.525 122.521 119.914 0.137 0.000 2.775 133 V HA 0.163 4.284 4.120 0.001 0.000 0.299 133 V C -0.808 175.160 176.094 -0.210 0.000 1.062 133 V CA -0.228 61.998 62.300 -0.124 0.000 1.063 133 V CB 0.874 32.561 31.823 -0.226 0.000 0.994 133 V HN 0.635 nan 8.190 nan 0.000 0.483 134 Y N 2.564 122.705 120.300 -0.266 0.000 2.512 134 Y HA 0.877 5.427 4.550 0.001 0.000 0.348 134 Y C -0.605 175.125 175.900 -0.283 0.000 0.990 134 Y CA -1.534 56.288 58.100 -0.463 0.000 1.033 134 Y CB 1.401 39.397 38.460 -0.773 0.000 1.259 134 Y HN 0.865 nan 8.280 nan 0.000 0.461 135 H N 0.023 119.074 119.070 -0.032 0.000 3.037 135 H HA 0.496 5.052 4.556 0.001 0.000 0.336 135 H C -1.531 173.947 175.328 0.249 0.000 1.323 135 H CA -1.503 54.637 56.048 0.153 0.000 1.159 135 H CB 0.733 30.518 29.762 0.038 0.000 1.882 135 H HN 1.139 nan 8.280 nan 0.000 0.535 136 C N 1.962 121.576 119.300 0.525 0.000 2.605 136 C HA 0.804 5.265 4.460 0.001 0.000 0.404 136 C C 0.624 175.811 174.990 0.328 0.000 1.284 136 C CA 0.655 59.887 59.018 0.356 0.000 2.199 136 C CB -0.921 26.977 27.740 0.263 0.000 2.647 136 C HN 1.038 nan 8.230 nan 0.000 0.604 137 A N 6.293 129.206 122.820 0.154 0.000 3.124 137 A HA 0.537 4.857 4.320 0.001 0.000 0.295 137 A C -2.985 174.601 177.584 0.003 0.000 1.199 137 A CA -0.683 51.434 52.037 0.133 0.000 0.845 137 A CB 0.273 19.392 19.000 0.198 0.000 1.381 137 A HN 0.712 nan 8.150 nan 0.000 0.537 138 P HA 0.384 nan 4.420 nan 0.000 0.282 138 P C -2.684 174.581 177.300 -0.059 0.000 1.262 138 P CA -1.174 61.836 63.100 -0.149 0.000 0.773 138 P CB 0.334 31.824 31.700 -0.351 0.000 0.879 139 P HA -0.033 nan 4.420 nan 0.000 0.260 139 P C 1.140 178.445 177.300 0.009 0.000 1.172 139 P CA 1.693 64.796 63.100 0.005 0.000 0.760 139 P CB -0.043 31.659 31.700 0.003 0.000 0.773 140 G N 3.187 112.006 108.800 0.032 0.000 2.225 140 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 140 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 140 G C 0.491 175.445 174.900 0.089 0.000 0.988 140 G CA 0.062 45.188 45.100 0.044 0.000 0.625 140 G HN 0.503 nan 8.290 nan 0.000 0.527 141 M N 0.800 120.465 119.600 0.108 0.000 3.017 141 M HA 0.295 4.775 4.480 0.001 0.000 0.423 141 M C 1.766 178.220 176.300 0.257 0.000 1.395 141 M CA -0.007 55.445 55.300 0.253 0.000 0.816 141 M CB 0.531 33.310 32.600 0.298 0.000 1.440 141 M HN 0.040 nan 8.290 nan 0.000 0.506 142 V N 2.482 122.494 119.914 0.163 0.000 2.214 142 V HA -0.161 3.960 4.120 0.001 0.000 0.245 142 V C -0.195 176.016 176.094 0.195 0.000 1.047 142 V CA 2.272 64.664 62.300 0.153 0.000 0.998 142 V CB -1.849 30.050 31.823 0.127 0.000 0.633 142 V HN 0.279 nan 8.190 nan 0.000 0.446 143 P HA -0.223 nan 4.420 nan 0.000 0.218 143 P C 1.480 178.923 177.300 0.238 0.000 1.148 143 P CA 1.892 65.072 63.100 0.134 0.000 0.822 143 P CB -0.218 31.517 31.700 0.058 0.000 0.784 144 W N 1.406 122.789 121.300 0.139 0.000 2.335 144 W HA -0.185 4.475 4.660 0.001 0.000 0.311 144 W C 2.510 179.156 176.519 0.212 0.000 1.213 144 W CA 1.667 59.118 57.345 0.176 0.000 1.274 144 W CB -1.387 28.259 29.460 0.310 0.000 1.148 144 W HN 0.114 nan 8.180 nan 0.000 0.498 145 H N -1.424 117.659 119.070 0.021 0.000 2.357 145 H HA -0.135 4.421 4.556 0.001 0.000 0.301 145 H C 2.182 177.480 175.328 -0.049 0.000 1.082 145 H CA 1.934 57.903 56.048 -0.132 0.000 1.342 145 H CB -0.448 29.313 29.762 -0.001 0.000 1.389 145 H HN -0.005 nan 8.280 nan 0.000 0.511 146 V N 1.341 121.350 119.914 0.158 0.000 2.343 146 V HA -0.194 3.926 4.120 0.001 0.000 0.247 146 V C 2.624 178.750 176.094 0.053 0.000 1.051 146 V CA 1.725 64.073 62.300 0.079 0.000 1.036 146 V CB -0.494 31.319 31.823 -0.017 0.000 0.654 146 V HN 0.390 nan 8.190 nan 0.000 0.451 147 V N -2.944 117.026 119.914 0.094 0.000 3.630 147 V HA 0.165 4.285 4.120 0.001 0.000 0.273 147 V C 1.450 177.688 176.094 0.241 0.000 1.248 147 V CA 1.207 63.605 62.300 0.163 0.000 1.170 147 V CB -0.077 31.915 31.823 0.281 0.000 0.899 147 V HN 0.394 nan 8.190 nan 0.000 0.457 148 S N 0.857 116.613 115.700 0.093 0.000 2.572 148 S HA 0.509 4.980 4.470 0.001 0.000 0.228 148 S C 1.564 176.237 174.600 0.122 0.000 0.963 148 S CA 0.569 58.803 58.200 0.058 0.000 0.939 148 S CB 0.318 63.327 63.200 -0.318 0.000 0.804 148 S HN 1.303 nan 8.310 nan 0.000 0.480 149 G N 1.737 110.616 108.800 0.131 0.000 2.157 149 G HA2 -0.270 3.690 3.960 0.001 0.000 0.239 149 G HA3 -0.270 3.690 3.960 0.001 0.000 0.239 149 G C 0.218 175.141 174.900 0.038 0.000 0.982 149 G CA 0.127 45.278 45.100 0.085 0.000 0.650 149 G HN 0.499 nan 8.290 nan 0.000 0.527 150 M N 1.664 121.269 119.600 0.007 0.000 3.422 150 M HA 0.430 4.910 4.480 0.001 0.000 0.248 150 M C 0.282 176.757 176.300 0.291 0.000 1.433 150 M CA 0.215 55.515 55.300 -0.000 0.000 1.592 150 M CB -0.658 31.842 32.600 -0.166 0.000 1.078 150 M HN 0.582 nan 8.290 nan 0.000 0.578 151 N N 0.250 119.126 118.700 0.294 0.000 2.859 151 N HA 0.871 5.611 4.740 0.001 0.000 0.250 151 N C -0.823 174.600 175.510 -0.144 0.000 1.341 151 N CA -0.837 52.296 53.050 0.138 0.000 0.881 151 N CB 1.294 39.808 38.487 0.045 0.000 1.516 151 N HN 0.206 nan 8.380 nan 0.000 0.503 152 G N -0.789 107.559 108.800 -0.754 0.000 2.694 152 G HA2 0.910 4.871 3.960 0.001 0.000 0.246 152 G HA3 0.910 4.871 3.960 0.001 0.000 0.246 152 G C -1.761 172.551 174.900 -0.979 0.000 1.205 152 G CA -0.244 44.342 45.100 -0.856 0.000 0.891 152 G HN 1.151 nan 8.290 nan 0.000 0.515 153 A N -1.070 121.230 122.820 -0.867 0.000 2.599 153 A HA 0.816 5.136 4.320 0.001 0.000 0.290 153 A C -1.166 176.348 177.584 -0.117 0.000 1.101 153 A CA -0.048 51.741 52.037 -0.414 0.000 0.674 153 A CB 1.064 19.826 19.000 -0.397 0.000 1.277 153 A HN 1.980 nan 8.150 nan 0.000 0.419 154 I N -1.983 118.621 120.570 0.057 0.000 3.042 154 I HA 0.876 5.047 4.170 0.001 0.000 0.310 154 I C -0.770 175.377 176.117 0.049 0.000 1.117 154 I CA -1.140 60.200 61.300 0.068 0.000 1.003 154 I CB 2.317 40.430 38.000 0.188 0.000 1.228 154 I HN 0.821 nan 8.210 nan 0.000 0.443 155 M N 4.360 123.962 119.600 0.004 0.000 2.259 155 M HA 0.586 5.066 4.480 0.001 0.000 0.304 155 M C -1.973 174.365 176.300 0.065 0.000 1.019 155 M CA -0.670 54.650 55.300 0.033 0.000 0.922 155 M CB 1.975 34.547 32.600 -0.047 0.000 1.600 155 M HN 0.531 nan 8.290 nan 0.000 0.433 156 V N 6.696 126.712 119.914 0.171 0.000 2.275 156 V HA 0.345 4.465 4.120 0.001 0.000 0.272 156 V C -0.063 176.146 176.094 0.192 0.000 1.028 156 V CA -0.568 61.816 62.300 0.140 0.000 0.810 156 V CB 0.777 32.722 31.823 0.204 0.000 1.043 156 V HN 0.837 nan 8.190 nan 0.000 0.453 157 L N 6.886 128.103 121.223 -0.010 0.000 2.417 157 L HA 0.344 4.684 4.340 0.001 0.000 0.268 157 L C -2.078 174.839 176.870 0.078 0.000 1.158 157 L CA -1.502 53.316 54.840 -0.038 0.000 0.819 157 L CB 1.025 42.913 42.059 -0.284 0.000 1.112 157 L HN 0.360 nan 8.230 nan 0.000 0.458 158 P HA 0.078 nan 4.420 nan 0.000 0.269 158 P C -0.039 177.382 177.300 0.201 0.000 1.215 158 P CA -0.369 62.803 63.100 0.119 0.000 0.780 158 P CB 0.484 32.222 31.700 0.062 0.000 0.898 159 R N 2.420 123.018 120.500 0.163 0.000 2.152 159 R HA -0.132 4.208 4.340 0.001 0.000 0.232 159 R C 1.268 177.609 176.300 0.069 0.000 1.117 159 R CA 1.286 57.456 56.100 0.117 0.000 0.981 159 R CB -0.598 29.721 30.300 0.031 0.000 0.870 159 R HN 0.635 nan 8.270 nan 0.000 0.451 160 E N 0.954 121.210 120.200 0.093 0.000 2.437 160 E HA 0.127 4.478 4.350 0.001 0.000 0.189 160 E C 0.507 177.195 176.600 0.146 0.000 1.054 160 E CA 0.479 56.949 56.400 0.115 0.000 0.874 160 E CB -0.003 29.780 29.700 0.138 0.000 1.011 160 E HN 0.254 nan 8.360 nan 0.000 0.474 161 G N 1.107 109.961 108.800 0.090 0.000 2.782 161 G HA2 -0.249 3.712 3.960 0.001 0.000 0.228 161 G HA3 -0.249 3.712 3.960 0.001 0.000 0.228 161 G C -0.434 174.395 174.900 -0.118 0.000 1.372 161 G CA -0.235 44.844 45.100 -0.035 0.000 0.862 161 G HN 0.226 nan 8.290 nan 0.000 0.547 162 L N 0.366 121.418 121.223 -0.285 0.000 2.453 162 L HA 0.673 5.013 4.340 0.001 0.000 0.261 162 L C 0.624 177.251 176.870 -0.406 0.000 1.179 162 L CA -0.467 54.165 54.840 -0.348 0.000 0.813 162 L CB 1.028 42.849 42.059 -0.397 0.000 1.110 162 L HN 0.714 nan 8.230 nan 0.000 0.466 163 H N -1.497 117.512 119.070 -0.101 0.000 2.961 163 H HA 0.285 4.842 4.556 0.001 0.000 0.371 163 H C -0.966 174.343 175.328 -0.032 0.000 1.190 163 H CA -0.996 55.004 56.048 -0.081 0.000 1.138 163 H CB 1.333 31.067 29.762 -0.046 0.000 1.816 163 H HN 0.621 nan 8.280 nan 0.000 0.551 164 D N -0.035 120.330 120.400 -0.059 0.000 2.440 164 D HA 0.141 4.781 4.640 0.001 0.000 0.269 164 D C 1.608 177.929 176.300 0.035 0.000 1.249 164 D CA -0.250 53.669 54.000 -0.135 0.000 1.055 164 D CB 0.024 40.676 40.800 -0.245 0.000 1.104 164 D HN 0.645 nan 8.370 nan 0.000 0.561 165 G N -1.226 107.597 108.800 0.037 0.000 2.509 165 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 165 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 165 G C 1.022 175.946 174.900 0.040 0.000 1.124 165 G CA 0.407 45.536 45.100 0.049 0.000 0.776 165 G HN 0.353 nan 8.290 nan 0.000 0.547 166 K N -0.624 119.796 120.400 0.034 0.000 2.358 166 K HA 0.374 4.695 4.320 0.001 0.000 0.197 166 K C 1.460 178.075 176.600 0.025 0.000 1.025 166 K CA 0.475 56.777 56.287 0.024 0.000 1.104 166 K CB 0.694 33.206 32.500 0.020 0.000 0.855 166 K HN 0.211 nan 8.250 nan 0.000 0.531 167 G N 0.694 109.521 108.800 0.044 0.000 2.175 167 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 167 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 167 G C -0.296 174.701 174.900 0.162 0.000 0.982 167 G CA -0.256 44.877 45.100 0.056 0.000 0.641 167 G HN 0.085 nan 8.290 nan 0.000 0.527 168 K N 1.083 121.533 120.400 0.082 0.000 2.326 168 K HA 0.652 4.973 4.320 0.001 0.000 0.275 168 K C 0.808 177.383 176.600 -0.041 0.000 1.018 168 K CA 0.301 56.609 56.287 0.035 0.000 0.962 168 K CB 0.923 33.406 32.500 -0.030 0.000 0.953 168 K HN 0.814 nan 8.250 nan 0.000 0.475 169 A N 3.385 126.120 122.820 -0.141 0.000 2.498 169 A HA 0.275 4.596 4.320 0.001 0.000 0.239 169 A C -0.135 177.220 177.584 -0.383 0.000 1.068 169 A CA -0.167 51.599 52.037 -0.452 0.000 0.766 169 A CB -0.048 18.733 19.000 -0.363 0.000 1.003 169 A HN 0.632 nan 8.150 nan 0.000 0.497 170 L N 2.575 123.520 121.223 -0.464 0.000 2.342 170 L HA 0.377 4.718 4.340 0.001 0.000 0.276 170 L C -0.464 176.277 176.870 -0.215 0.000 0.997 170 L CA -0.206 54.333 54.840 -0.502 0.000 0.838 170 L CB 1.990 43.542 42.059 -0.844 0.000 1.224 170 L HN 0.722 nan 8.230 nan 0.000 0.416 171 T N 1.818 116.368 114.554 -0.007 0.000 2.786 171 T HA 0.446 4.796 4.350 0.001 0.000 0.283 171 T C -0.561 174.281 174.700 0.237 0.000 0.992 171 T CA -0.441 61.666 62.100 0.013 0.000 0.954 171 T CB 0.639 69.447 68.868 -0.100 0.000 0.934 171 T HN 0.291 nan 8.240 nan 0.000 0.440 172 Y N 0.722 121.167 120.300 0.241 0.000 2.307 172 Y HA 0.543 5.094 4.550 0.001 0.000 0.324 172 Y C 0.714 176.603 175.900 -0.019 0.000 1.238 172 Y CA -1.174 56.946 58.100 0.032 0.000 1.280 172 Y CB 0.613 39.034 38.460 -0.064 0.000 1.248 172 Y HN 0.424 nan 8.280 nan 0.000 0.508 173 D N 0.904 121.378 120.400 0.125 0.000 2.216 173 D HA 0.061 4.702 4.640 0.001 0.000 0.208 173 D C -0.172 176.196 176.300 0.113 0.000 0.960 173 D CA 1.041 55.082 54.000 0.069 0.000 0.861 173 D CB 0.372 41.195 40.800 0.038 0.000 0.985 173 D HN 0.578 nan 8.370 nan 0.000 0.493 174 K N 0.101 120.581 120.400 0.134 0.000 2.482 174 K HA 0.609 4.929 4.320 0.001 0.000 0.257 174 K C -0.990 175.559 176.600 -0.086 0.000 0.969 174 K CA -0.676 55.620 56.287 0.015 0.000 0.842 174 K CB 3.304 35.757 32.500 -0.079 0.000 1.359 174 K HN -0.127 nan 8.250 nan 0.000 0.441 175 I N 1.426 121.846 120.570 -0.251 0.000 2.619 175 I HA 0.450 4.620 4.170 0.001 0.000 0.292 175 I C -1.847 174.037 176.117 -0.388 0.000 1.100 175 I CA -0.729 60.371 61.300 -0.333 0.000 1.043 175 I CB 1.293 39.086 38.000 -0.345 0.000 1.239 175 I HN 0.570 nan 8.210 nan 0.000 0.420 176 Y N 6.092 126.381 120.300 -0.018 0.000 2.499 176 Y HA 0.446 4.997 4.550 0.001 0.000 0.347 176 Y C -1.195 174.708 175.900 0.006 0.000 0.987 176 Y CA -0.603 57.475 58.100 -0.037 0.000 1.044 176 Y CB 1.863 40.271 38.460 -0.087 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.333 122.646 120.300 0.023 0.000 2.338 177 Y HA 0.672 5.222 4.550 0.001 0.000 0.328 177 Y C -1.564 174.249 175.900 -0.144 0.000 0.965 177 Y CA -1.843 56.224 58.100 -0.056 0.000 1.208 177 Y CB 0.858 39.291 38.460 -0.046 0.000 1.132 177 Y HN 0.352 nan 8.280 nan 0.000 0.469 178 V N 6.456 126.062 119.914 -0.513 0.000 2.333 178 V HA 0.546 4.666 4.120 0.001 0.000 0.274 178 V C 0.522 176.044 176.094 -0.952 0.000 1.028 178 V CA -0.404 61.425 62.300 -0.786 0.000 0.851 178 V CB 1.061 32.399 31.823 -0.809 0.000 1.000 178 V HN 0.988 nan 8.190 nan 0.000 0.456 179 G N 3.635 111.870 108.800 -0.942 0.000 2.319 179 G HA2 0.529 4.489 3.960 0.001 0.000 0.308 179 G HA3 0.529 4.489 3.960 0.001 0.000 0.308 179 G C -0.492 174.244 174.900 -0.273 0.000 1.117 179 G CA -0.319 44.435 45.100 -0.576 0.000 0.903 179 G HN 0.716 nan 8.290 nan 0.000 0.436 180 E N 1.487 121.616 120.200 -0.119 0.000 2.175 180 E HA 0.438 4.789 4.350 0.001 0.000 0.278 180 E C -0.738 175.820 176.600 -0.069 0.000 0.969 180 E CA -0.694 55.755 56.400 0.082 0.000 0.796 180 E CB 1.266 31.162 29.700 0.326 0.000 1.104 180 E HN 0.336 nan 8.360 nan 0.000 0.395 181 Q N 3.468 123.152 119.800 -0.195 0.000 2.330 181 Q HA 0.210 4.550 4.340 0.001 0.000 0.269 181 Q C -1.783 173.904 176.000 -0.521 0.000 1.022 181 Q CA -0.821 54.729 55.803 -0.423 0.000 0.796 181 Q CB 1.372 29.685 28.738 -0.708 0.000 1.271 181 Q HN 0.557 nan 8.270 nan 0.000 0.450 182 D N 3.291 123.458 120.400 -0.389 0.000 2.249 182 D HA 0.307 4.948 4.640 0.001 0.000 0.246 182 D C -0.802 175.259 176.300 -0.399 0.000 1.114 182 D CA -0.158 53.641 54.000 -0.335 0.000 0.854 182 D CB 0.477 41.207 40.800 -0.117 0.000 1.132 182 D HN 0.207 nan 8.370 nan 0.000 0.461 183 F N 0.999 120.777 119.950 -0.286 0.000 2.492 183 F HA 0.359 4.886 4.527 0.001 0.000 0.327 183 F C -0.425 175.099 175.800 -0.460 0.000 1.079 183 F CA -1.150 56.729 58.000 -0.203 0.000 0.967 183 F CB 1.525 40.425 39.000 -0.166 0.000 1.169 183 F HN 0.196 nan 8.300 nan 0.000 0.472 184 Y N 1.651 122.125 120.300 0.289 0.000 2.787 184 Y HA 0.476 5.026 4.550 0.001 0.000 0.352 184 Y C -0.587 175.423 175.900 0.182 0.000 1.027 184 Y CA -0.997 57.225 58.100 0.203 0.000 1.219 184 Y CB 0.880 39.429 38.460 0.150 0.000 1.110 184 Y HN 0.143 nan 8.280 nan 0.000 0.614 185 V N 4.184 124.245 119.914 0.245 0.000 2.406 185 V HA 0.315 4.435 4.120 0.001 0.000 0.272 185 V C -2.126 174.195 176.094 0.378 0.000 1.043 185 V CA -2.294 60.143 62.300 0.227 0.000 0.915 185 V CB 0.988 32.798 31.823 -0.021 0.000 0.988 185 V HN 0.394 nan 8.190 nan 0.000 0.466 186 P HA 0.262 nan 4.420 nan 0.000 0.267 186 P C -0.401 177.077 177.300 0.298 0.000 1.200 186 P CA 0.016 63.294 63.100 0.297 0.000 0.772 186 P CB 0.569 32.458 31.700 0.315 0.000 0.855 187 R N 1.331 121.924 120.500 0.156 0.000 2.803 187 R HA 0.407 4.747 4.340 0.001 0.000 0.276 187 R C -0.049 176.256 176.300 0.007 0.000 0.978 187 R CA -0.795 55.316 56.100 0.018 0.000 0.939 187 R CB 1.053 31.282 30.300 -0.119 0.000 1.179 187 R HN 0.487 nan 8.270 nan 0.000 0.472 188 D N 0.012 120.394 120.400 -0.031 0.000 2.478 188 D HA 0.025 4.665 4.640 0.001 0.000 0.269 188 D C 0.411 176.690 176.300 -0.035 0.000 1.232 188 D CA -0.481 53.504 54.000 -0.025 0.000 1.059 188 D CB 0.525 41.303 40.800 -0.036 0.000 1.104 188 D HN 0.303 nan 8.370 nan 0.000 0.566 189 E N -0.675 119.509 120.200 -0.027 0.000 2.401 189 E HA -0.141 4.210 4.350 0.001 0.000 0.199 189 E C 0.408 176.985 176.600 -0.038 0.000 1.023 189 E CA 0.694 57.078 56.400 -0.027 0.000 0.859 189 E CB -0.669 29.020 29.700 -0.019 0.000 0.780 189 E HN 0.532 nan 8.360 nan 0.000 0.523 190 N N -0.451 118.221 118.700 -0.047 0.000 2.235 190 N HA 0.147 4.888 4.740 0.001 0.000 0.209 190 N C 0.731 176.193 175.510 -0.080 0.000 1.122 190 N CA 0.314 53.332 53.050 -0.054 0.000 0.845 190 N CB 0.978 39.438 38.487 -0.046 0.000 1.004 190 N HN 0.166 nan 8.380 nan 0.000 0.499 191 G N 1.775 110.514 108.800 -0.103 0.000 2.155 191 G HA2 -0.350 3.610 3.960 0.001 0.000 0.257 191 G HA3 -0.350 3.610 3.960 0.001 0.000 0.257 191 G C 0.076 174.820 174.900 -0.260 0.000 0.983 191 G CA 0.305 45.305 45.100 -0.166 0.000 0.676 191 G HN 0.428 nan 8.290 nan 0.000 0.528 192 K N 0.139 120.424 120.400 -0.192 0.000 2.172 192 K HA 0.553 4.873 4.320 0.001 0.000 0.276 192 K C 0.082 176.578 176.600 -0.173 0.000 1.013 192 K CA -0.957 55.221 56.287 -0.182 0.000 0.913 192 K CB 0.506 32.961 32.500 -0.076 0.000 1.055 192 K HN 0.138 nan 8.250 nan 0.000 0.461 193 Y N 3.020 123.334 120.300 0.024 0.000 2.526 193 Y HA 0.001 4.551 4.550 0.001 0.000 0.330 193 Y C 0.518 176.419 175.900 0.002 0.000 1.156 193 Y CA 0.074 58.198 58.100 0.041 0.000 1.419 193 Y CB 0.653 39.153 38.460 0.067 0.000 1.250 193 Y HN 0.366 nan 8.280 nan 0.000 0.540 194 K N 4.143 124.641 120.400 0.162 0.000 2.185 194 K HA 0.331 4.652 4.320 0.001 0.000 0.271 194 K C -0.566 175.972 176.600 -0.103 0.000 1.013 194 K CA -0.723 55.531 56.287 -0.056 0.000 0.943 194 K CB 0.842 33.240 32.500 -0.169 0.000 0.998 194 K HN 0.518 nan 8.250 nan 0.000 0.468 195 K N 1.833 122.065 120.400 -0.280 0.000 2.267 195 K HA 0.424 4.745 4.320 0.001 0.000 0.246 195 K C -1.105 175.284 176.600 -0.352 0.000 0.954 195 K CA -0.778 55.429 56.287 -0.133 0.000 0.824 195 K CB 1.336 33.813 32.500 -0.038 0.000 1.167 195 K HN 0.415 nan 8.250 nan 0.000 0.431 196 Y N -0.194 120.212 120.300 0.176 0.000 2.581 196 Y HA 0.168 4.719 4.550 0.001 0.000 0.345 196 Y C 0.176 176.211 175.900 0.225 0.000 1.036 196 Y CA -0.884 57.300 58.100 0.139 0.000 1.042 196 Y CB 1.976 40.452 38.460 0.027 0.000 1.289 196 Y HN 0.583 nan 8.280 nan 0.000 0.471 197 E N 0.538 120.901 120.200 0.271 0.000 2.501 197 E HA 0.567 4.918 4.350 0.001 0.000 0.200 197 E C -0.729 175.980 176.600 0.181 0.000 1.016 197 E CA -0.161 56.375 56.400 0.226 0.000 0.921 197 E CB 1.036 30.813 29.700 0.129 0.000 1.034 197 E HN 0.502 nan 8.360 nan 0.000 0.468 198 A N 0.662 123.507 122.820 0.042 0.000 2.540 198 A HA 0.471 4.791 4.320 0.001 0.000 0.297 198 A C -2.423 174.952 177.584 -0.347 0.000 1.056 198 A CA -1.378 50.628 52.037 -0.052 0.000 0.700 198 A CB 1.213 20.218 19.000 0.008 0.000 1.280 198 A HN -0.129 nan 8.150 nan 0.000 0.398 199 P HA -0.096 nan 4.420 nan 0.000 0.215 199 P C 1.708 179.066 177.300 0.097 0.000 1.153 199 P CA 2.201 65.198 63.100 -0.170 0.000 0.853 199 P CB 0.272 31.982 31.700 0.017 0.000 0.788 200 G N -0.380 108.491 108.800 0.118 0.000 2.448 200 G HA2 -0.227 3.734 3.960 0.001 0.000 0.219 200 G HA3 -0.227 3.734 3.960 0.001 0.000 0.219 200 G C 1.091 175.964 174.900 -0.044 0.000 1.127 200 G CA 0.681 45.831 45.100 0.084 0.000 0.766 200 G HN 0.177 nan 8.290 nan 0.000 0.552 201 D N 0.856 121.210 120.400 -0.077 0.000 2.218 201 D HA 0.006 4.647 4.640 0.001 0.000 0.204 201 D C 2.500 178.645 176.300 -0.257 0.000 0.976 201 D CA 1.104 55.065 54.000 -0.065 0.000 0.853 201 D CB -0.118 40.722 40.800 0.067 0.000 0.939 201 D HN 0.361 nan 8.370 nan 0.000 0.481 202 A N -0.816 121.673 122.820 -0.552 0.000 2.275 202 A HA 0.027 4.348 4.320 0.001 0.000 0.212 202 A C 1.704 179.056 177.584 -0.386 0.000 1.201 202 A CA -0.210 51.273 52.037 -0.924 0.000 0.843 202 A CB -0.487 17.778 19.000 -1.226 0.000 0.873 202 A HN 0.233 nan 8.150 nan 0.000 0.492 203 Y N 0.920 120.959 120.300 -0.435 0.000 2.030 203 Y HA -0.305 4.246 4.550 0.001 0.000 0.274 203 Y C 2.287 177.910 175.900 -0.461 0.000 1.153 203 Y CA 2.568 60.251 58.100 -0.695 0.000 1.115 203 Y CB -0.179 37.702 38.460 -0.966 0.000 0.969 203 Y HN 0.465 nan 8.280 nan 0.000 0.488 204 E N -0.304 119.741 120.200 -0.258 0.000 2.085 204 E HA -0.259 4.092 4.350 0.001 0.000 0.194 204 E C 1.701 178.171 176.600 -0.216 0.000 0.994 204 E CA 1.708 57.972 56.400 -0.226 0.000 0.801 204 E CB -0.158 29.511 29.700 -0.052 0.000 0.743 204 E HN 0.549 nan 8.360 nan 0.000 0.453 205 D N -0.615 119.702 120.400 -0.140 0.000 2.144 205 D HA -0.100 4.541 4.640 0.001 0.000 0.200 205 D C 1.880 178.143 176.300 -0.062 0.000 0.978 205 D CA 1.354 55.329 54.000 -0.041 0.000 0.833 205 D CB -0.376 40.480 40.800 0.092 0.000 0.961 205 D HN 0.169 nan 8.370 nan 0.000 0.470 206 T N 0.302 114.769 114.554 -0.145 0.000 2.812 206 T HA -0.061 4.290 4.350 0.001 0.000 0.264 206 T C 2.246 176.853 174.700 -0.154 0.000 1.042 206 T CA 0.494 62.551 62.100 -0.070 0.000 1.140 206 T CB -0.229 68.635 68.868 -0.007 0.000 0.870 206 T HN -0.035 nan 8.240 nan 0.000 0.445 207 V N 1.748 121.435 119.914 -0.378 0.000 2.392 207 V HA -0.200 3.920 4.120 0.001 0.000 0.249 207 V C 2.499 178.475 176.094 -0.197 0.000 1.059 207 V CA 1.709 63.785 62.300 -0.372 0.000 1.051 207 V CB -0.536 30.944 31.823 -0.571 0.000 0.658 207 V HN 0.457 nan 8.190 nan 0.000 0.455 208 K N -0.096 120.219 120.400 -0.141 0.000 2.057 208 K HA -0.156 4.165 4.320 0.001 0.000 0.207 208 K C 1.989 178.581 176.600 -0.014 0.000 1.049 208 K CA 1.649 57.897 56.287 -0.064 0.000 0.931 208 K CB -0.121 32.358 32.500 -0.035 0.000 0.714 208 K HN 0.353 nan 8.250 nan 0.000 0.440 209 V N 1.320 121.250 119.914 0.028 0.000 2.379 209 V HA -0.233 3.887 4.120 0.001 0.000 0.245 209 V C 2.321 178.487 176.094 0.120 0.000 1.044 209 V CA 1.752 64.127 62.300 0.126 0.000 1.036 209 V CB -0.382 31.580 31.823 0.231 0.000 0.664 209 V HN 0.368 nan 8.190 nan 0.000 0.453 210 M N -0.511 119.048 119.600 -0.068 0.000 2.108 210 M HA -0.203 4.277 4.480 0.001 0.000 0.261 210 M C 2.349 178.520 176.300 -0.215 0.000 1.066 210 M CA 1.863 56.909 55.300 -0.423 0.000 1.107 210 M CB -0.521 31.802 32.600 -0.461 0.000 1.356 210 M HN 0.165 nan 8.290 nan 0.000 0.406 211 R N -0.177 120.256 120.500 -0.112 0.000 2.241 211 R HA -0.104 4.236 4.340 0.001 0.000 0.224 211 R C 2.120 178.414 176.300 -0.010 0.000 1.101 211 R CA 1.703 57.766 56.100 -0.061 0.000 0.995 211 R CB -0.709 29.560 30.300 -0.051 0.000 0.870 211 R HN 0.550 nan 8.270 nan 0.000 0.463 212 T N -1.753 112.819 114.554 0.031 0.000 3.118 212 T HA 0.069 4.420 4.350 0.001 0.000 0.260 212 T C 1.112 175.866 174.700 0.090 0.000 1.139 212 T CA 0.119 62.257 62.100 0.063 0.000 1.085 212 T CB -0.168 68.755 68.868 0.092 0.000 0.934 212 T HN 0.287 nan 8.240 nan 0.000 0.518 213 L N 0.390 121.674 121.223 0.102 0.000 3.976 213 L HA -0.145 4.195 4.340 0.001 0.000 0.418 213 L C -0.496 176.506 176.870 0.220 0.000 1.177 213 L CA 0.624 55.551 54.840 0.145 0.000 0.968 213 L CB -2.835 39.271 42.059 0.079 0.000 1.933 213 L HN 0.394 nan 8.230 nan 0.000 0.976 214 T N 0.577 115.294 114.554 0.272 0.000 2.912 214 T HA 0.421 4.772 4.350 0.001 0.000 0.326 214 T C -2.086 172.683 174.700 0.115 0.000 1.080 214 T CA -1.012 61.187 62.100 0.164 0.000 1.000 214 T CB 1.836 70.764 68.868 0.101 0.000 1.008 214 T HN 0.007 nan 8.240 nan 0.000 0.473 215 P HA 0.131 nan 4.420 nan 0.000 0.272 215 P C 1.019 178.194 177.300 -0.209 0.000 1.223 215 P CA -0.239 62.548 63.100 -0.521 0.000 0.784 215 P CB 0.857 32.198 31.700 -0.598 0.000 0.923 216 T N -1.437 113.037 114.554 -0.133 0.000 3.035 216 T HA 0.033 4.383 4.350 0.001 0.000 0.259 216 T C 0.252 174.804 174.700 -0.247 0.000 1.078 216 T CA 0.813 62.898 62.100 -0.026 0.000 1.132 216 T CB -0.511 68.494 68.868 0.229 0.000 0.900 216 T HN 0.521 nan 8.240 nan 0.000 0.480 217 H N -0.749 118.240 119.070 -0.134 0.000 2.930 217 H HA 0.718 5.274 4.556 0.001 0.000 0.371 217 H C -1.500 173.723 175.328 -0.175 0.000 1.169 217 H CA -0.874 55.107 56.048 -0.111 0.000 1.157 217 H CB 2.288 32.035 29.762 -0.026 0.000 1.789 217 H HN 0.019 nan 8.280 nan 0.000 0.547 218 V N 3.188 123.048 119.914 -0.090 0.000 2.488 218 V HA 0.512 4.632 4.120 0.001 0.000 0.293 218 V C -0.559 175.365 176.094 -0.283 0.000 1.027 218 V CA -0.740 61.433 62.300 -0.212 0.000 0.862 218 V CB 1.347 33.036 31.823 -0.224 0.000 1.008 218 V HN 0.693 nan 8.190 nan 0.000 0.428 219 V N 1.221 120.963 119.914 -0.287 0.000 3.102 219 V HA 0.790 4.911 4.120 0.001 0.000 0.312 219 V C -1.283 174.676 176.094 -0.225 0.000 1.135 219 V CA -0.873 61.242 62.300 -0.308 0.000 1.022 219 V CB 2.555 34.320 31.823 -0.097 0.000 1.056 219 V HN 0.410 nan 8.190 nan 0.000 0.436 220 F N 1.176 121.033 119.950 -0.155 0.000 2.443 220 F HA 0.577 5.105 4.527 0.001 0.000 0.335 220 F C 1.186 176.874 175.800 -0.188 0.000 1.104 220 F CA -0.811 57.068 58.000 -0.202 0.000 1.013 220 F CB 0.687 39.568 39.000 -0.197 0.000 1.136 220 F HN 0.921 nan 8.300 nan 0.000 0.470 221 N N 1.573 120.258 118.700 -0.027 0.000 2.721 221 N HA -0.240 4.500 4.740 0.001 0.000 0.249 221 N C 1.037 176.536 175.510 -0.019 0.000 1.072 221 N CA 0.645 53.648 53.050 -0.078 0.000 0.710 221 N CB -0.666 37.758 38.487 -0.106 0.000 0.993 221 N HN 1.173 nan 8.380 nan 0.000 0.547 222 G N -1.992 106.817 108.800 0.015 0.000 2.179 222 G HA2 -0.064 3.896 3.960 0.001 0.000 0.260 222 G HA3 -0.064 3.896 3.960 0.001 0.000 0.260 222 G C 0.006 174.985 174.900 0.131 0.000 0.977 222 G CA 0.779 45.947 45.100 0.113 0.000 0.641 222 G HN 1.389 nan 8.290 nan 0.000 0.533 223 A N -1.561 121.288 122.820 0.049 0.000 2.597 223 A HA 0.736 5.057 4.320 0.001 0.000 0.292 223 A C -0.187 177.381 177.584 -0.027 0.000 1.057 223 A CA 0.101 52.145 52.037 0.011 0.000 0.674 223 A CB 0.870 19.855 19.000 -0.025 0.000 1.278 223 A HN 1.476 nan 8.150 nan 0.000 0.416 224 V N 1.497 121.394 119.914 -0.027 0.000 2.617 224 V HA 0.369 4.489 4.120 0.001 0.000 0.304 224 V C 1.752 177.810 176.094 -0.060 0.000 1.040 224 V CA 2.115 64.385 62.300 -0.050 0.000 1.149 224 V CB 0.449 32.265 31.823 -0.012 0.000 0.914 224 V HN 2.521 nan 8.190 nan 0.000 0.487 225 G N 3.795 112.541 108.800 -0.090 0.000 2.175 225 G HA2 -0.282 3.679 3.960 0.001 0.000 0.265 225 G HA3 -0.282 3.679 3.960 0.001 0.000 0.265 225 G C 1.048 175.893 174.900 -0.091 0.000 0.979 225 G CA 0.713 45.754 45.100 -0.099 0.000 0.663 225 G HN 1.409 nan 8.290 nan 0.000 0.533 226 A N -0.260 122.518 122.820 -0.070 0.000 1.892 226 A HA 0.160 4.481 4.320 0.001 0.000 0.218 226 A C 1.856 179.384 177.584 -0.093 0.000 1.188 226 A CA 1.641 53.640 52.037 -0.063 0.000 0.631 226 A CB -0.227 18.746 19.000 -0.045 0.000 0.822 226 A HN 0.964 nan 8.150 nan 0.000 0.447 227 L N 1.273 122.427 121.223 -0.115 0.000 3.035 227 L HA 0.211 4.552 4.340 0.001 0.000 0.232 227 L C 0.329 177.068 176.870 -0.219 0.000 1.341 227 L CA -0.040 54.689 54.840 -0.185 0.000 1.177 227 L CB -0.750 41.173 42.059 -0.226 0.000 1.555 227 L HN 0.528 nan 8.230 nan 0.000 0.473 228 T N -4.444 109.997 114.554 -0.188 0.000 2.865 228 T HA 0.760 5.110 4.350 0.001 0.000 0.294 228 T C 0.674 175.341 174.700 -0.055 0.000 1.119 228 T CA 0.031 62.014 62.100 -0.196 0.000 1.007 228 T CB 2.514 71.172 68.868 -0.350 0.000 1.225 228 T HN 0.335 nan 8.240 nan 0.000 0.515 229 G N 2.452 111.272 108.800 0.034 0.000 2.629 229 G HA2 -0.404 3.556 3.960 0.001 0.000 0.313 229 G HA3 -0.404 3.556 3.960 0.001 0.000 0.313 229 G C 0.779 175.694 174.900 0.025 0.000 1.217 229 G CA 1.112 46.236 45.100 0.041 0.000 0.994 229 G HN 1.332 nan 8.290 nan 0.000 0.549 230 D N 0.915 121.327 120.400 0.020 0.000 2.354 230 D HA -0.060 4.581 4.640 0.001 0.000 0.216 230 D C 1.589 177.904 176.300 0.026 0.000 0.970 230 D CA 1.641 55.658 54.000 0.028 0.000 0.905 230 D CB -0.137 40.679 40.800 0.028 0.000 0.903 230 D HN 0.622 nan 8.370 nan 0.000 0.508 231 K N -0.122 120.271 120.400 -0.011 0.000 2.506 231 K HA 0.377 4.698 4.320 0.001 0.000 0.204 231 K C 0.149 176.666 176.600 -0.139 0.000 1.045 231 K CA -0.330 55.927 56.287 -0.049 0.000 1.074 231 K CB 1.498 33.960 32.500 -0.064 0.000 0.842 231 K HN 0.075 nan 8.250 nan 0.000 0.514 232 A N 1.452 124.210 122.820 -0.102 0.000 2.498 232 A HA 0.224 4.545 4.320 0.001 0.000 0.239 232 A C 0.286 177.699 177.584 -0.284 0.000 1.068 232 A CA 0.017 51.956 52.037 -0.163 0.000 0.766 232 A CB 0.047 19.039 19.000 -0.014 0.000 1.003 232 A HN 0.236 nan 8.150 nan 0.000 0.497 233 M N 1.658 120.892 119.600 -0.610 0.000 2.241 233 M HA 0.356 4.837 4.480 0.001 0.000 0.335 233 M C 0.747 176.850 176.300 -0.328 0.000 1.122 233 M CA 0.241 55.032 55.300 -0.848 0.000 1.164 233 M CB 1.069 32.523 32.600 -1.910 0.000 1.459 233 M HN 0.866 nan 8.290 nan 0.000 0.461 234 T N -0.566 113.993 114.554 0.008 0.000 2.916 234 T HA 0.958 5.308 4.350 0.001 0.000 0.292 234 T C -0.797 174.028 174.700 0.209 0.000 1.055 234 T CA -0.813 61.370 62.100 0.138 0.000 1.009 234 T CB 2.093 71.044 68.868 0.137 0.000 1.118 234 T HN 0.903 nan 8.240 nan 0.000 0.497 235 A N 0.410 123.237 122.820 0.011 0.000 2.511 235 A HA 0.974 5.294 4.320 0.001 0.000 0.293 235 A C -1.332 176.166 177.584 -0.143 0.000 1.098 235 A CA -0.670 51.310 52.037 -0.095 0.000 0.643 235 A CB 0.727 19.491 19.000 -0.393 0.000 1.302 235 A HN 1.892 nan 8.150 nan 0.000 0.446 236 A N -0.596 122.161 122.820 -0.106 0.000 2.515 236 A HA 0.706 5.026 4.320 0.001 0.000 0.296 236 A C -0.562 177.021 177.584 -0.001 0.000 1.094 236 A CA -0.463 51.549 52.037 -0.040 0.000 0.718 236 A CB 0.997 20.003 19.000 0.009 0.000 1.307 236 A HN 1.722 nan 8.150 nan 0.000 0.408 237 V N 1.450 121.389 119.914 0.041 0.000 2.617 237 V HA 0.368 4.489 4.120 0.001 0.000 0.304 237 V C 1.615 177.740 176.094 0.052 0.000 1.040 237 V CA 2.317 64.664 62.300 0.078 0.000 1.149 237 V CB 0.281 32.145 31.823 0.068 0.000 0.914 237 V HN 2.204 nan 8.190 nan 0.000 0.487 238 G N 3.675 112.501 108.800 0.044 0.000 2.234 238 G HA2 -0.200 3.761 3.960 0.001 0.000 0.235 238 G HA3 -0.200 3.761 3.960 0.001 0.000 0.235 238 G C 0.143 175.055 174.900 0.020 0.000 0.997 238 G CA 0.130 45.239 45.100 0.016 0.000 0.623 238 G HN 0.643 nan 8.290 nan 0.000 0.514 239 E N 1.066 121.296 120.200 0.051 0.000 2.354 239 E HA 0.417 4.768 4.350 0.001 0.000 0.269 239 E C 0.009 176.626 176.600 0.028 0.000 1.036 239 E CA -0.132 56.299 56.400 0.052 0.000 0.876 239 E CB 0.547 30.289 29.700 0.070 0.000 1.009 239 E HN 0.293 nan 8.360 nan 0.000 0.416 240 K N 1.978 122.357 120.400 -0.034 0.000 2.211 240 K HA 0.361 4.681 4.320 0.001 0.000 0.275 240 K C -1.010 175.442 176.600 -0.247 0.000 1.024 240 K CA -0.479 55.678 56.287 -0.218 0.000 0.887 240 K CB 1.464 33.876 32.500 -0.146 0.000 1.084 240 K HN 0.151 nan 8.250 nan 0.000 0.463 241 V N 4.288 123.997 119.914 -0.341 0.000 2.588 241 V HA 0.306 4.427 4.120 0.001 0.000 0.304 241 V C -0.950 174.964 176.094 -0.300 0.000 1.042 241 V CA -1.038 61.160 62.300 -0.168 0.000 0.877 241 V CB 1.702 33.606 31.823 0.136 0.000 0.996 241 V HN 0.560 nan 8.190 nan 0.000 0.425 242 L N 6.210 127.263 121.223 -0.282 0.000 2.272 242 L HA 0.629 4.970 4.340 0.001 0.000 0.289 242 L C -0.559 176.276 176.870 -0.058 0.000 1.032 242 L CA 0.252 54.966 54.840 -0.209 0.000 0.810 242 L CB 0.968 42.715 42.059 -0.519 0.000 1.205 242 L HN 0.555 nan 8.230 nan 0.000 0.422 243 I N 6.154 126.772 120.570 0.081 0.000 2.359 243 I HA 0.306 4.477 4.170 0.001 0.000 0.284 243 I C -0.581 175.664 176.117 0.214 0.000 1.018 243 I CA -0.728 60.661 61.300 0.149 0.000 1.173 243 I CB 1.508 39.587 38.000 0.133 0.000 1.326 243 I HN 0.246 nan 8.210 nan 0.000 0.462 244 V N 5.904 125.936 119.914 0.197 0.000 2.498 244 V HA 0.265 4.385 4.120 0.001 0.000 0.279 244 V C -0.383 175.929 176.094 0.363 0.000 1.048 244 V CA -0.368 62.085 62.300 0.255 0.000 0.967 244 V CB 1.182 33.105 31.823 0.166 0.000 0.988 244 V HN 0.651 nan 8.190 nan 0.000 0.473 245 H N 2.551 121.776 119.070 0.258 0.000 2.771 245 H HA 0.677 5.233 4.556 0.001 0.000 0.361 245 H C -0.361 175.077 175.328 0.183 0.000 1.108 245 H CA -0.229 55.941 56.048 0.204 0.000 1.201 245 H CB 1.691 31.598 29.762 0.241 0.000 1.681 245 H HN 0.805 nan 8.280 nan 0.000 0.534 246 S N 4.428 120.345 115.700 0.362 0.000 2.599 246 S HA 0.475 4.946 4.470 0.001 0.000 0.287 246 S C -1.230 173.485 174.600 0.191 0.000 1.105 246 S CA -0.954 57.397 58.200 0.252 0.000 0.899 246 S CB 2.535 65.862 63.200 0.212 0.000 1.100 246 S HN 0.603 nan 8.310 nan 0.000 0.482 247 Q N 0.338 120.198 119.800 0.099 0.000 2.444 247 Q HA 0.481 4.821 4.340 0.001 0.000 0.239 247 Q C -0.027 175.976 176.000 0.004 0.000 0.853 247 Q CA -0.283 55.545 55.803 0.042 0.000 0.856 247 Q CB 1.613 30.370 28.738 0.032 0.000 1.413 247 Q HN 0.988 nan 8.270 nan 0.000 0.437 248 A N 3.087 125.891 122.820 -0.028 0.000 2.167 248 A HA -0.021 4.299 4.320 0.001 0.000 0.214 248 A C 1.154 178.695 177.584 -0.072 0.000 1.151 248 A CA 1.552 53.551 52.037 -0.062 0.000 0.735 248 A CB 0.137 19.068 19.000 -0.115 0.000 0.802 248 A HN 0.621 nan 8.150 nan 0.000 0.467 249 N N -1.910 116.767 118.700 -0.038 0.000 2.166 249 N HA 0.145 4.886 4.740 0.001 0.000 0.222 249 N C 0.077 175.597 175.510 0.015 0.000 1.282 249 N CA -0.024 53.015 53.050 -0.017 0.000 0.890 249 N CB 0.561 39.048 38.487 -0.001 0.000 1.114 249 N HN 0.337 nan 8.380 nan 0.000 0.494 250 R N 0.117 120.622 120.500 0.008 0.000 2.668 250 R HA 0.267 4.607 4.340 0.001 0.000 0.272 250 R C -1.493 174.787 176.300 -0.034 0.000 1.019 250 R CA -0.632 55.477 56.100 0.015 0.000 0.894 250 R CB 0.927 31.253 30.300 0.044 0.000 1.228 250 R HN 0.005 nan 8.270 nan 0.000 0.460 251 D N 1.091 121.465 120.400 -0.042 0.000 2.400 251 D HA 0.119 4.759 4.640 0.001 0.000 0.238 251 D C -0.206 175.977 176.300 -0.195 0.000 1.157 251 D CA 0.775 54.667 54.000 -0.180 0.000 0.889 251 D CB 1.424 42.202 40.800 -0.036 0.000 1.199 251 D HN 0.420 nan 8.370 nan 0.000 0.436 252 T N -0.451 113.875 114.554 -0.380 0.000 2.864 252 T HA 0.577 4.928 4.350 0.001 0.000 0.299 252 T C -1.477 173.016 174.700 -0.346 0.000 1.166 252 T CA -1.001 60.944 62.100 -0.258 0.000 1.007 252 T CB 1.033 69.798 68.868 -0.172 0.000 1.219 252 T HN 0.512 nan 8.240 nan 0.000 0.506 253 R N 2.118 122.487 120.500 -0.219 0.000 2.629 253 R HA 0.411 4.751 4.340 0.001 0.000 0.275 253 R C -3.222 172.846 176.300 -0.388 0.000 1.719 253 R CA -1.812 54.181 56.100 -0.178 0.000 1.472 253 R CB 0.781 31.116 30.300 0.057 0.000 1.237 253 R HN 0.312 nan 8.270 nan 0.000 0.589 254 P HA 0.030 nan 4.420 nan 0.000 0.269 254 P C -1.083 175.468 177.300 -1.249 0.000 1.209 254 P CA 0.125 62.595 63.100 -1.050 0.000 0.776 254 P CB 0.453 31.453 31.700 -1.167 0.000 0.876 255 H N 1.564 120.056 119.070 -0.964 0.000 3.026 255 H HA 0.513 5.069 4.556 0.001 0.000 0.352 255 H C -1.789 173.392 175.328 -0.246 0.000 1.090 255 H CA -0.873 54.825 56.048 -0.583 0.000 1.268 255 H CB 0.765 30.436 29.762 -0.151 0.000 1.816 255 H HN 0.176 nan 8.280 nan 0.000 0.518 256 L N 6.034 126.992 121.223 -0.442 0.000 2.264 256 L HA 0.323 4.664 4.340 0.001 0.000 0.287 256 L C -1.207 175.553 176.870 -0.184 0.000 1.039 256 L CA -0.807 54.023 54.840 -0.016 0.000 0.829 256 L CB 0.315 42.382 42.059 0.014 0.000 1.211 256 L HN 0.659 nan 8.230 nan 0.000 0.427 257 L N 6.941 128.289 121.223 0.209 0.000 2.500 257 L HA 0.470 4.810 4.340 0.001 0.000 0.272 257 L C 1.155 178.139 176.870 0.189 0.000 1.149 257 L CA 1.328 56.345 54.840 0.296 0.000 0.897 257 L CB 0.022 42.288 42.059 0.345 0.000 1.178 257 L HN 0.904 nan 8.230 nan 0.000 0.473 258 G N 2.563 111.412 108.800 0.082 0.000 2.194 258 G HA2 -0.152 3.809 3.960 0.001 0.000 0.236 258 G HA3 -0.152 3.809 3.960 0.001 0.000 0.236 258 G C 0.372 175.338 174.900 0.110 0.000 0.987 258 G CA 0.066 45.173 45.100 0.013 0.000 0.635 258 G HN 1.249 nan 8.290 nan 0.000 0.520 259 G N -1.414 107.356 108.800 -0.050 0.000 3.243 259 G HA2 0.786 4.746 3.960 0.001 0.000 0.248 259 G HA3 0.786 4.746 3.960 0.001 0.000 0.248 259 G C -0.862 173.469 174.900 -0.949 0.000 1.267 259 G CA -0.122 44.753 45.100 -0.375 0.000 0.906 259 G HN 0.640 nan 8.290 nan 0.000 0.592 260 H N -2.588 115.938 119.070 -0.907 0.000 2.933 260 H HA 0.555 5.111 4.556 0.001 0.000 0.310 260 H C -0.112 174.945 175.328 -0.452 0.000 1.351 260 H CA -0.167 55.638 56.048 -0.405 0.000 1.137 260 H CB 1.621 31.299 29.762 -0.140 0.000 1.853 260 H HN 0.798 nan 8.280 nan 0.000 0.539 261 G N 0.247 109.000 108.800 -0.078 0.000 2.655 261 G HA2 0.154 4.114 3.960 0.001 0.000 0.334 261 G HA3 0.154 4.114 3.960 0.001 0.000 0.334 261 G C -0.216 174.564 174.900 -0.200 0.000 1.099 261 G CA -0.381 44.467 45.100 -0.419 0.000 1.075 261 G HN 0.561 nan 8.290 nan 0.000 0.463 262 D N 1.172 121.568 120.400 -0.005 0.000 2.104 262 D HA -0.073 4.567 4.640 0.001 0.000 0.194 262 D C -0.118 175.831 176.300 -0.585 0.000 0.994 262 D CA 1.612 55.504 54.000 -0.181 0.000 0.830 262 D CB 0.107 40.910 40.800 0.005 0.000 0.959 262 D HN 0.499 nan 8.370 nan 0.000 0.452 263 Y N -0.955 119.235 120.300 -0.182 0.000 2.373 263 Y HA 0.465 5.016 4.550 0.001 0.000 0.336 263 Y C -0.478 175.095 175.900 -0.546 0.000 0.979 263 Y CA -0.896 56.940 58.100 -0.441 0.000 1.080 263 Y CB 2.332 40.424 38.460 -0.614 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.756 122.375 119.914 -0.491 0.000 2.482 264 V HA 0.218 4.338 4.120 0.001 0.000 0.295 264 V C -1.042 174.857 176.094 -0.326 0.000 1.026 264 V CA -1.123 60.909 62.300 -0.447 0.000 0.856 264 V CB 1.592 33.048 31.823 -0.613 0.000 1.001 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.104 125.404 121.300 -0.001 0.000 2.085 265 W HA 0.343 5.003 4.660 0.001 0.000 0.392 265 W C 1.137 177.653 176.519 -0.005 0.000 0.862 265 W CA -0.239 57.127 57.345 0.036 0.000 1.542 265 W CB 0.777 30.300 29.460 0.106 0.000 1.672 265 W HN 0.839 nan 8.180 nan 0.000 0.309 266 A N 1.751 124.651 122.820 0.132 0.000 1.978 266 A HA -0.225 4.095 4.320 0.001 0.000 0.220 266 A C 2.109 179.776 177.584 0.139 0.000 1.170 266 A CA 2.438 54.571 52.037 0.159 0.000 0.636 266 A CB -0.611 18.494 19.000 0.176 0.000 0.810 266 A HN 0.470 nan 8.150 nan 0.000 0.448 267 T N -4.539 110.079 114.554 0.107 0.000 3.113 267 T HA 0.364 4.714 4.350 0.001 0.000 0.256 267 T C 1.483 176.154 174.700 -0.049 0.000 1.131 267 T CA 1.122 63.249 62.100 0.044 0.000 1.074 267 T CB -0.104 68.787 68.868 0.038 0.000 0.944 267 T HN 1.724 nan 8.240 nan 0.000 0.516 268 G N 1.437 110.220 108.800 -0.028 0.000 2.184 268 G HA2 -0.219 3.742 3.960 0.001 0.000 0.264 268 G HA3 -0.219 3.742 3.960 0.001 0.000 0.264 268 G C -0.074 174.485 174.900 -0.570 0.000 0.975 268 G CA 0.122 45.083 45.100 -0.231 0.000 0.642 268 G HN 0.607 nan 8.290 nan 0.000 0.536 269 K N 0.068 120.251 120.400 -0.361 0.000 2.265 269 K HA 0.546 4.866 4.320 0.001 0.000 0.267 269 K C 0.766 177.243 176.600 -0.205 0.000 0.994 269 K CA -1.133 54.897 56.287 -0.428 0.000 0.860 269 K CB 0.723 33.094 32.500 -0.215 0.000 1.099 269 K HN 0.146 nan 8.250 nan 0.000 0.448 270 F N 0.639 120.506 119.950 -0.138 0.000 2.451 270 F HA -0.111 4.416 4.527 0.001 0.000 0.299 270 F C 1.425 177.268 175.800 0.071 0.000 1.101 270 F CA 0.319 58.228 58.000 -0.153 0.000 1.436 270 F CB 0.111 38.936 39.000 -0.291 0.000 1.074 270 F HN 0.425 nan 8.300 nan 0.000 0.553 271 N N -0.444 118.382 118.700 0.210 0.000 2.398 271 N HA -0.001 4.739 4.740 0.001 0.000 0.188 271 N C 0.031 175.641 175.510 0.167 0.000 1.122 271 N CA 0.504 53.657 53.050 0.171 0.000 0.866 271 N CB 0.005 38.562 38.487 0.117 0.000 0.970 271 N HN -0.018 nan 8.380 nan 0.000 0.462 272 T N 3.055 117.729 114.554 0.200 0.000 2.733 272 T HA 0.309 4.659 4.350 0.001 0.000 0.294 272 T C -2.494 172.352 174.700 0.243 0.000 0.956 272 T CA -1.327 60.877 62.100 0.174 0.000 0.987 272 T CB 1.782 70.731 68.868 0.136 0.000 0.920 272 T HN -0.042 nan 8.240 nan 0.000 0.470 273 P HA 0.074 nan 4.420 nan 0.000 0.263 273 P C -2.282 175.022 177.300 0.006 0.000 1.175 273 P CA -0.900 62.270 63.100 0.118 0.000 0.761 273 P CB -0.216 31.521 31.700 0.062 0.000 0.794 274 P HA 0.125 nan 4.420 nan 0.000 0.274 274 P C -0.600 176.541 177.300 -0.265 0.000 1.231 274 P CA -0.032 62.767 63.100 -0.502 0.000 0.790 274 P CB 0.825 31.806 31.700 -1.197 0.000 0.951 275 D N 0.077 120.337 120.400 -0.234 0.000 2.358 275 D HA 0.293 4.933 4.640 0.001 0.000 0.244 275 D C 0.168 176.330 176.300 -0.230 0.000 1.163 275 D CA 0.013 53.917 54.000 -0.159 0.000 0.945 275 D CB 1.144 41.888 40.800 -0.094 0.000 1.152 275 D HN 0.207 nan 8.370 nan 0.000 0.451 276 V N -2.566 117.225 119.914 -0.205 0.000 3.001 276 V HA 0.436 4.557 4.120 0.001 0.000 0.314 276 V C -0.474 175.488 176.094 -0.220 0.000 1.099 276 V CA -0.966 61.154 62.300 -0.300 0.000 0.989 276 V CB 2.016 33.629 31.823 -0.349 0.000 1.040 276 V HN 0.509 nan 8.190 nan 0.000 0.434 277 D N 0.201 120.448 120.400 -0.255 0.000 2.772 277 D HA -0.141 4.499 4.640 0.001 0.000 0.233 277 D C 0.211 176.483 176.300 -0.047 0.000 1.143 277 D CA 1.044 54.940 54.000 -0.173 0.000 0.700 277 D CB -0.689 40.005 40.800 -0.176 0.000 1.076 277 D HN 0.800 nan 8.370 nan 0.000 0.430 278 Q N 0.134 119.924 119.800 -0.016 0.000 2.337 278 Q HA 0.093 4.434 4.340 0.001 0.000 0.270 278 Q C 1.773 177.958 176.000 0.308 0.000 1.002 278 Q CA 0.345 56.228 55.803 0.134 0.000 0.888 278 Q CB 0.878 29.686 28.738 0.116 0.000 1.222 278 Q HN 0.611 nan 8.270 nan 0.000 0.400 279 E N 0.802 121.188 120.200 0.311 0.000 2.099 279 E HA 0.055 4.406 4.350 0.001 0.000 0.191 279 E C -0.305 176.506 176.600 0.352 0.000 0.962 279 E CA 0.487 57.072 56.400 0.308 0.000 0.826 279 E CB 0.435 30.282 29.700 0.245 0.000 0.788 279 E HN 0.361 nan 8.360 nan 0.000 0.461 280 T N 1.174 115.908 114.554 0.301 0.000 2.991 280 T HA 0.378 4.728 4.350 0.001 0.000 0.303 280 T C -1.471 173.369 174.700 0.232 0.000 1.015 280 T CA -0.884 61.279 62.100 0.106 0.000 1.007 280 T CB 0.810 69.662 68.868 -0.028 0.000 1.034 280 T HN 0.353 nan 8.240 nan 0.000 0.446 281 W N 2.251 123.594 121.300 0.072 0.000 2.594 281 W HA 0.877 5.537 4.660 0.001 0.000 0.365 281 W C -1.162 175.443 176.519 0.143 0.000 1.196 281 W CA -1.428 55.971 57.345 0.090 0.000 1.258 281 W CB 0.601 30.100 29.460 0.065 0.000 1.405 281 W HN 0.504 nan 8.180 nan 0.000 0.640 282 F N 1.913 121.977 119.950 0.190 0.000 2.518 282 F HA 0.623 5.150 4.527 0.001 0.000 0.323 282 F C -1.108 174.745 175.800 0.089 0.000 1.129 282 F CA -1.710 56.326 58.000 0.061 0.000 0.920 282 F CB 1.002 40.030 39.000 0.047 0.000 1.160 282 F HN 0.240 nan 8.300 nan 0.000 0.440 283 I N 8.293 128.505 120.570 -0.597 0.000 2.410 283 I HA 0.353 4.523 4.170 0.001 0.000 0.286 283 I C -2.379 173.331 176.117 -0.679 0.000 1.009 283 I CA -2.090 58.970 61.300 -0.401 0.000 1.111 283 I CB 2.064 39.944 38.000 -0.201 0.000 1.262 283 I HN 0.365 nan 8.210 nan 0.000 0.443 284 P HA 0.113 nan 4.420 nan 0.000 0.275 284 P C 0.169 177.399 177.300 -0.118 0.000 1.228 284 P CA -0.100 62.849 63.100 -0.251 0.000 0.786 284 P CB 0.864 32.585 31.700 0.036 0.000 0.927 285 G N 0.596 109.354 108.800 -0.069 0.000 2.321 285 G HA2 0.280 4.240 3.960 0.001 0.000 0.237 285 G HA3 0.280 4.240 3.960 0.001 0.000 0.237 285 G C 1.019 175.939 174.900 0.033 0.000 1.282 285 G CA 0.382 45.472 45.100 -0.015 0.000 0.886 285 G HN 0.900 nan 8.290 nan 0.000 0.528 286 G N -0.264 108.571 108.800 0.058 0.000 2.131 286 G HA2 0.288 4.248 3.960 0.001 0.000 0.223 286 G HA3 0.288 4.248 3.960 0.001 0.000 0.223 286 G C 0.306 175.342 174.900 0.226 0.000 0.990 286 G CA 0.690 45.892 45.100 0.170 0.000 0.671 286 G HN 2.119 nan 8.290 nan 0.000 0.521 287 A N -1.246 121.642 122.820 0.113 0.000 2.593 287 A HA 1.117 5.437 4.320 0.001 0.000 0.290 287 A C -0.133 177.485 177.584 0.056 0.000 1.126 287 A CA 0.211 52.309 52.037 0.102 0.000 0.695 287 A CB 1.234 20.266 19.000 0.054 0.000 1.290 287 A HN 2.089 nan 8.150 nan 0.000 0.414 288 A N -0.606 122.230 122.820 0.026 0.000 2.380 288 A HA 0.947 5.267 4.320 0.001 0.000 0.315 288 A C 0.108 177.701 177.584 0.015 0.000 1.101 288 A CA -0.092 51.969 52.037 0.041 0.000 0.771 288 A CB 1.574 20.581 19.000 0.011 0.000 1.287 288 A HN 2.226 nan 8.150 nan 0.000 0.436 289 G N -1.181 107.683 108.800 0.107 0.000 2.733 289 G HA2 0.835 4.796 3.960 0.001 0.000 0.288 289 G HA3 0.835 4.796 3.960 0.001 0.000 0.288 289 G C -0.948 174.082 174.900 0.217 0.000 1.373 289 G CA -0.089 45.096 45.100 0.143 0.000 0.895 289 G HN 1.862 nan 8.290 nan 0.000 0.479 290 A N -1.084 121.899 122.820 0.271 0.000 2.488 290 A HA 0.908 5.228 4.320 0.001 0.000 0.298 290 A C -0.468 177.325 177.584 0.347 0.000 1.044 290 A CA 0.065 52.305 52.037 0.338 0.000 0.693 290 A CB 1.496 20.711 19.000 0.358 0.000 1.272 290 A HN 2.159 nan 8.150 nan 0.000 0.402 291 A N 1.244 124.197 122.820 0.222 0.000 2.365 291 A HA 0.809 5.130 4.320 0.001 0.000 0.318 291 A C -1.320 176.391 177.584 0.212 0.000 1.091 291 A CA -0.415 51.614 52.037 -0.013 0.000 0.763 291 A CB 0.847 19.590 19.000 -0.429 0.000 1.248 291 A HN 1.491 nan 8.150 nan 0.000 0.442 292 F N 2.439 122.442 119.950 0.088 0.000 2.444 292 F HA 0.672 5.200 4.527 0.001 0.000 0.342 292 F C -1.239 174.655 175.800 0.157 0.000 1.121 292 F CA -0.611 57.499 58.000 0.184 0.000 0.997 292 F CB 1.286 40.467 39.000 0.302 0.000 1.130 292 F HN 0.599 nan 8.300 nan 0.000 0.454 293 Y N 3.517 123.704 120.300 -0.188 0.000 2.492 293 Y HA 0.510 5.061 4.550 0.001 0.000 0.346 293 Y C -1.055 174.648 175.900 -0.328 0.000 0.997 293 Y CA -1.060 56.906 58.100 -0.222 0.000 1.025 293 Y CB 2.102 40.298 38.460 -0.440 0.000 1.263 293 Y HN 0.510 nan 8.280 nan 0.000 0.454 294 T N 6.899 120.965 114.554 -0.815 0.000 2.756 294 T HA 0.382 4.733 4.350 0.001 0.000 0.290 294 T C -0.704 173.367 174.700 -1.049 0.000 0.985 294 T CA -0.275 61.451 62.100 -0.624 0.000 0.955 294 T CB -0.340 68.375 68.868 -0.254 0.000 0.930 294 T HN 0.369 nan 8.240 nan 0.000 0.451 295 F N 2.374 121.971 119.950 -0.588 0.000 2.529 295 F HA 0.122 4.649 4.527 0.001 0.000 0.365 295 F C 1.784 177.446 175.800 -0.229 0.000 1.102 295 F CA 0.316 58.082 58.000 -0.390 0.000 1.271 295 F CB 0.743 39.622 39.000 -0.201 0.000 1.120 295 F HN 0.600 nan 8.300 nan 0.000 0.579 296 Q N 0.873 120.709 119.800 0.059 0.000 2.185 296 Q HA 0.175 4.516 4.340 0.001 0.000 0.234 296 Q C -0.444 175.577 176.000 0.034 0.000 0.819 296 Q CA -0.014 55.800 55.803 0.019 0.000 0.961 296 Q CB 1.122 29.840 28.738 -0.034 0.000 1.140 296 Q HN 0.550 nan 8.270 nan 0.000 0.492 297 Q N 0.978 120.889 119.800 0.185 0.000 2.359 297 Q HA 0.435 4.776 4.340 0.001 0.000 0.274 297 Q C -2.629 173.579 176.000 0.347 0.000 1.074 297 Q CA -1.833 54.029 55.803 0.099 0.000 0.810 297 Q CB 2.760 31.468 28.738 -0.050 0.000 1.342 297 Q HN -0.021 nan 8.270 nan 0.000 0.427 298 P HA 0.593 nan 4.420 nan 0.000 0.279 298 P C -0.079 177.458 177.300 0.395 0.000 1.276 298 P CA 0.149 63.450 63.100 0.336 0.000 0.801 298 P CB 1.312 33.173 31.700 0.267 0.000 1.127 299 G N -0.566 108.420 108.800 0.309 0.000 2.384 299 G HA2 -0.025 3.935 3.960 0.001 0.000 0.668 299 G HA3 -0.025 3.935 3.960 0.001 0.000 0.668 299 G C -1.533 173.521 174.900 0.256 0.000 1.280 299 G CA -0.486 44.748 45.100 0.223 0.000 0.992 299 G HN 0.673 nan 8.290 nan 0.000 0.512 300 I N 0.333 120.985 120.570 0.137 0.000 2.395 300 I HA 0.714 4.884 4.170 0.001 0.000 0.289 300 I C -0.712 175.500 176.117 0.159 0.000 1.023 300 I CA -0.789 60.604 61.300 0.154 0.000 1.350 300 I CB 0.413 38.414 38.000 0.002 0.000 1.409 300 I HN 0.493 nan 8.210 nan 0.000 0.507 301 Y N 5.869 126.282 120.300 0.188 0.000 2.468 301 Y HA 0.736 5.286 4.550 0.001 0.000 0.342 301 Y C 0.295 176.378 175.900 0.305 0.000 1.021 301 Y CA -0.796 57.466 58.100 0.270 0.000 1.079 301 Y CB 1.873 40.570 38.460 0.394 0.000 1.226 301 Y HN 0.624 nan 8.280 nan 0.000 0.460 302 A N 2.333 125.424 122.820 0.453 0.000 2.312 302 A HA 0.641 4.962 4.320 0.001 0.000 0.328 302 A C -2.079 175.841 177.584 0.560 0.000 1.158 302 A CA -0.562 51.776 52.037 0.501 0.000 0.821 302 A CB 0.542 19.801 19.000 0.431 0.000 1.170 302 A HN 0.700 nan 8.150 nan 0.000 0.490 303 Y N 2.075 122.610 120.300 0.392 0.000 2.326 303 Y HA 0.523 5.074 4.550 0.001 0.000 0.329 303 Y C -0.509 175.573 175.900 0.304 0.000 0.973 303 Y CA -0.705 57.589 58.100 0.324 0.000 1.162 303 Y CB 1.668 40.346 38.460 0.363 0.000 1.147 303 Y HN 0.902 nan 8.280 nan 0.000 0.456 304 V N 2.806 122.624 119.914 -0.159 0.000 3.160 304 V HA 0.603 4.724 4.120 0.001 0.000 0.310 304 V C -1.096 174.891 176.094 -0.178 0.000 1.181 304 V CA -1.166 61.073 62.300 -0.100 0.000 1.047 304 V CB 1.998 33.673 31.823 -0.246 0.000 1.068 304 V HN 0.820 nan 8.190 nan 0.000 0.441 305 N N 1.080 119.724 118.700 -0.093 0.000 2.422 305 N HA 0.158 4.898 4.740 0.001 0.000 0.264 305 N C 0.311 175.728 175.510 -0.155 0.000 1.063 305 N CA 0.011 52.994 53.050 -0.112 0.000 0.959 305 N CB 0.447 38.874 38.487 -0.100 0.000 1.087 305 N HN 0.954 nan 8.380 nan 0.000 0.483 306 H N 3.092 122.050 119.070 -0.187 0.000 2.612 306 H HA 0.022 4.578 4.556 0.001 0.000 0.285 306 H C -0.344 174.919 175.328 -0.107 0.000 1.066 306 H CA 0.119 56.072 56.048 -0.158 0.000 1.180 306 H CB -0.158 29.490 29.762 -0.190 0.000 1.312 306 H HN 0.535 nan 8.280 nan 0.000 0.606 307 N N 1.363 120.056 118.700 -0.012 0.000 2.437 307 N HA -0.007 4.733 4.740 0.001 0.000 0.243 307 N C 1.031 176.488 175.510 -0.089 0.000 1.041 307 N CA -0.235 52.812 53.050 -0.004 0.000 0.940 307 N CB 0.497 38.974 38.487 -0.016 0.000 1.133 307 N HN 0.309 nan 8.380 nan 0.000 0.506 308 L N 3.661 124.837 121.223 -0.078 0.000 2.353 308 L HA -0.099 4.242 4.340 0.001 0.000 0.220 308 L C 1.898 178.766 176.870 -0.004 0.000 1.133 308 L CA 0.774 55.573 54.840 -0.069 0.000 0.798 308 L CB -0.121 41.947 42.059 0.016 0.000 0.922 308 L HN 0.591 nan 8.230 nan 0.000 0.445 309 I N -0.431 120.126 120.570 -0.022 0.000 2.286 309 I HA -0.211 3.959 4.170 0.001 0.000 0.245 309 I C 2.361 178.430 176.117 -0.080 0.000 1.104 309 I CA 1.155 62.443 61.300 -0.020 0.000 1.397 309 I CB -0.206 37.782 38.000 -0.020 0.000 1.072 309 I HN 0.240 nan 8.210 nan 0.000 0.417 310 E N 1.101 121.230 120.200 -0.118 0.000 2.110 310 E HA -0.190 4.161 4.350 0.001 0.000 0.193 310 E C 2.335 178.768 176.600 -0.280 0.000 0.988 310 E CA 1.264 57.561 56.400 -0.172 0.000 0.804 310 E CB -0.145 29.462 29.700 -0.155 0.000 0.745 310 E HN 0.506 nan 8.360 nan 0.000 0.458 311 A N 0.485 123.085 122.820 -0.367 0.000 1.873 311 A HA -0.097 4.223 4.320 0.001 0.000 0.215 311 A C 1.703 178.861 177.584 -0.709 0.000 1.186 311 A CA 1.107 52.748 52.037 -0.660 0.000 0.616 311 A CB -0.457 17.975 19.000 -0.948 0.000 0.823 311 A HN 0.212 nan 8.150 nan 0.000 0.442 312 F N -1.398 118.476 119.950 -0.126 0.000 2.731 312 F HA 0.198 4.725 4.527 0.001 0.000 0.298 312 F C 2.220 177.970 175.800 -0.083 0.000 1.106 312 F CA 0.189 58.133 58.000 -0.093 0.000 1.329 312 F CB 0.577 39.531 39.000 -0.078 0.000 1.100 312 F HN 0.112 nan 8.300 nan 0.000 0.592 313 E N -0.411 119.806 120.200 0.029 0.000 2.290 313 E HA 0.140 4.490 4.350 0.001 0.000 0.199 313 E C 1.718 178.274 176.600 -0.072 0.000 0.912 313 E CA 0.499 56.894 56.400 -0.007 0.000 0.924 313 E CB 0.183 29.874 29.700 -0.016 0.000 0.901 313 E HN 0.230 nan 8.360 nan 0.000 0.487 314 L N -0.601 120.550 121.223 -0.120 0.000 2.554 314 L HA 0.276 4.616 4.340 0.001 0.000 0.225 314 L C 1.382 178.154 176.870 -0.163 0.000 1.104 314 L CA 1.120 55.864 54.840 -0.161 0.000 0.866 314 L CB 0.329 42.289 42.059 -0.165 0.000 1.047 314 L HN 0.295 nan 8.230 nan 0.000 0.468 315 G N -1.253 107.426 108.800 -0.202 0.000 2.192 315 G HA2 -0.154 3.806 3.960 0.001 0.000 0.193 315 G HA3 -0.154 3.806 3.960 0.001 0.000 0.193 315 G C 0.621 175.249 174.900 -0.454 0.000 0.999 315 G CA -0.069 44.888 45.100 -0.238 0.000 0.659 315 G HN 0.469 nan 8.290 nan 0.000 0.503 316 A N 0.193 122.651 122.820 -0.603 0.000 3.091 316 A HA 0.841 5.161 4.320 0.001 0.000 0.264 316 A C 0.711 177.697 177.584 -0.998 0.000 1.673 316 A CA 1.172 52.558 52.037 -1.085 0.000 1.362 316 A CB -0.638 17.872 19.000 -0.817 0.000 1.137 316 A HN 2.044 nan 8.150 nan 0.000 0.617 317 A N 0.432 122.842 122.820 -0.683 0.000 2.427 317 A HA 0.825 5.145 4.320 0.001 0.000 0.298 317 A C -0.199 177.434 177.584 0.082 0.000 1.036 317 A CA 0.181 52.100 52.037 -0.197 0.000 0.701 317 A CB 1.105 19.922 19.000 -0.304 0.000 1.250 317 A HN 1.677 nan 8.150 nan 0.000 0.412 318 A N 1.653 124.676 122.820 0.339 0.000 2.387 318 A HA 0.925 5.246 4.320 0.001 0.000 0.303 318 A C -0.677 177.040 177.584 0.220 0.000 1.145 318 A CA -0.551 51.583 52.037 0.162 0.000 0.801 318 A CB 1.001 20.095 19.000 0.158 0.000 1.342 318 A HN 0.973 nan 8.150 nan 0.000 0.440 319 H N -1.329 117.739 119.070 -0.003 0.000 2.747 319 H HA 0.596 5.152 4.556 0.001 0.000 0.371 319 H C -1.820 173.411 175.328 -0.162 0.000 1.161 319 H CA -0.435 55.645 56.048 0.052 0.000 1.167 319 H CB 2.053 31.853 29.762 0.064 0.000 1.732 319 H HN 0.502 nan 8.280 nan 0.000 0.544 320 F N 1.309 121.387 119.950 0.213 0.000 2.495 320 F HA 0.364 4.891 4.527 0.001 0.000 0.327 320 F C -0.185 175.667 175.800 0.086 0.000 1.103 320 F CA -0.758 57.267 58.000 0.040 0.000 0.949 320 F CB 1.762 40.747 39.000 -0.026 0.000 1.142 320 F HN 0.193 nan 8.300 nan 0.000 0.457 321 K N 3.294 123.795 120.400 0.168 0.000 2.339 321 K HA 0.636 4.956 4.320 0.001 0.000 0.264 321 K C -1.374 175.269 176.600 0.071 0.000 0.986 321 K CA -0.653 55.716 56.287 0.137 0.000 0.866 321 K CB 2.102 34.656 32.500 0.090 0.000 1.103 321 K HN 0.309 nan 8.250 nan 0.000 0.441 322 V N 2.690 122.657 119.914 0.087 0.000 2.495 322 V HA 0.282 4.403 4.120 0.001 0.000 0.298 322 V C 0.355 176.489 176.094 0.067 0.000 1.031 322 V CA -0.820 61.465 62.300 -0.026 0.000 0.871 322 V CB 1.626 33.377 31.823 -0.121 0.000 0.988 322 V HN 0.902 nan 8.190 nan 0.000 0.432 323 T N 1.168 115.743 114.554 0.036 0.000 2.927 323 T HA 0.925 5.275 4.350 0.001 0.000 0.281 323 T C 0.222 174.967 174.700 0.076 0.000 0.998 323 T CA 0.077 62.217 62.100 0.066 0.000 1.019 323 T CB 1.777 70.675 68.868 0.050 0.000 1.061 323 T HN 1.795 nan 8.240 nan 0.000 0.518 324 G N 0.248 109.102 108.800 0.089 0.000 2.353 324 G HA2 0.166 4.126 3.960 0.001 0.000 0.424 324 G HA3 0.166 4.126 3.960 0.001 0.000 0.424 324 G C -1.472 173.499 174.900 0.119 0.000 1.320 324 G CA -1.066 44.088 45.100 0.090 0.000 0.995 324 G HN 0.883 nan 8.290 nan 0.000 0.580 325 E N -0.113 120.150 120.200 0.105 0.000 2.301 325 E HA 0.240 4.591 4.350 0.001 0.000 0.275 325 E C -0.135 176.562 176.600 0.162 0.000 1.030 325 E CA -0.636 55.843 56.400 0.131 0.000 0.852 325 E CB 1.466 31.220 29.700 0.090 0.000 1.060 325 E HN 0.488 nan 8.360 nan 0.000 0.401 326 W N 3.882 125.215 121.300 0.055 0.000 2.190 326 W HA 0.086 4.747 4.660 0.001 0.000 0.330 326 W C -0.429 176.123 176.519 0.055 0.000 1.299 326 W CA -0.211 57.170 57.345 0.060 0.000 1.215 326 W CB 0.846 30.334 29.460 0.047 0.000 1.147 326 W HN 0.419 nan 8.180 nan 0.000 0.563 327 N N 4.323 122.548 118.700 -0.792 0.000 2.546 327 N HA 0.032 4.772 4.740 0.001 0.000 0.238 327 N C 0.304 175.553 175.510 -0.435 0.000 0.984 327 N CA -0.023 52.755 53.050 -0.453 0.000 0.935 327 N CB 0.586 38.854 38.487 -0.364 0.000 1.122 327 N HN 0.395 nan 8.380 nan 0.000 0.510 328 D N 1.491 121.882 120.400 -0.014 0.000 2.312 328 D HA -0.135 4.506 4.640 0.001 0.000 0.211 328 D C 0.713 177.062 176.300 0.081 0.000 0.964 328 D CA 0.613 54.718 54.000 0.175 0.000 0.877 328 D CB 0.513 41.456 40.800 0.237 0.000 0.924 328 D HN 0.614 nan 8.370 nan 0.000 0.515 329 D N 1.006 121.412 120.400 0.011 0.000 2.097 329 D HA -0.088 4.553 4.640 0.001 0.000 0.197 329 D C 2.321 178.620 176.300 -0.002 0.000 0.984 329 D CA 0.636 54.642 54.000 0.009 0.000 0.826 329 D CB -0.123 40.672 40.800 -0.008 0.000 0.973 329 D HN 0.147 nan 8.370 nan 0.000 0.460 330 L N -1.067 120.122 121.223 -0.056 0.000 2.093 330 L HA 0.027 4.368 4.340 0.001 0.000 0.208 330 L C 1.295 178.167 176.870 0.003 0.000 1.085 330 L CA 0.573 55.382 54.840 -0.052 0.000 0.755 330 L CB -0.096 41.889 42.059 -0.123 0.000 0.904 330 L HN 0.182 nan 8.230 nan 0.000 0.435 331 M N -1.382 118.239 119.600 0.035 0.000 2.373 331 M HA 0.309 4.789 4.480 0.001 0.000 0.290 331 M C -1.457 175.088 176.300 0.408 0.000 1.143 331 M CA -0.133 55.291 55.300 0.207 0.000 0.949 331 M CB 2.369 35.136 32.600 0.279 0.000 1.756 331 M HN -0.238 nan 8.290 nan 0.000 0.494 332 T N 1.382 116.113 114.554 0.295 0.000 2.932 332 T HA 0.398 4.749 4.350 0.001 0.000 0.318 332 T C -1.573 173.208 174.700 0.135 0.000 1.265 332 T CA -0.377 61.882 62.100 0.266 0.000 1.036 332 T CB 1.908 70.902 68.868 0.210 0.000 1.209 332 T HN 0.663 nan 8.240 nan 0.000 0.484 333 S N 3.177 118.915 115.700 0.063 0.000 2.485 333 S HA 0.305 4.775 4.470 0.001 0.000 0.312 333 S C 1.458 176.070 174.600 0.021 0.000 1.102 333 S CA -0.649 57.563 58.200 0.019 0.000 1.066 333 S CB -0.186 62.992 63.200 -0.036 0.000 1.102 333 S HN 0.544 nan 8.310 nan 0.000 0.519 334 V N 4.972 124.905 119.914 0.031 0.000 2.343 334 V HA 0.020 4.141 4.120 0.001 0.000 0.247 334 V C 0.742 176.843 176.094 0.013 0.000 1.051 334 V CA 1.232 63.548 62.300 0.026 0.000 1.036 334 V CB -0.412 31.428 31.823 0.029 0.000 0.654 334 V HN 0.731 nan 8.190 nan 0.000 0.451 335 L N 0.149 121.376 121.223 0.007 0.000 2.446 335 L HA 0.759 5.099 4.340 0.001 0.000 0.268 335 L C -0.035 176.830 176.870 -0.008 0.000 0.975 335 L CA -0.483 54.357 54.840 -0.000 0.000 0.848 335 L CB 0.954 43.014 42.059 0.002 0.000 1.225 335 L HN 0.047 nan 8.230 nan 0.000 0.410 336 A N 5.684 128.494 122.820 -0.017 0.000 2.425 336 A HA 0.591 4.912 4.320 0.001 0.000 0.242 336 A C -2.226 175.345 177.584 -0.021 0.000 1.077 336 A CA -0.946 51.075 52.037 -0.026 0.000 0.781 336 A CB -0.715 18.263 19.000 -0.035 0.000 1.020 336 A HN 0.676 nan 8.150 nan 0.000 0.494 337 P HA 0.076 nan 4.420 nan 0.000 0.257 337 P C -0.424 176.865 177.300 -0.018 0.000 1.162 337 P CA 1.024 64.112 63.100 -0.020 0.000 0.762 337 P CB 0.255 31.940 31.700 -0.025 0.000 0.753 338 S N 1.338 117.030 115.700 -0.014 0.000 2.565 338 S HA 0.697 5.167 4.470 0.001 0.000 0.269 338 S C 0.107 174.701 174.600 -0.010 0.000 1.153 338 S CA -0.785 57.408 58.200 -0.012 0.000 0.835 338 S CB 1.086 64.279 63.200 -0.011 0.000 1.122 338 S HN 0.479 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925