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 3jus_1_A DATA FIRST_RESID 58 DATA SEQUENCE VKSPPYIFSP IPFLGHAIAF GKSPIEFLEN AYEKYGPVFS FTMVGKTFTY DATA SEQUENCE LLGSDAAALL FNSKNEDLNA EDVYSRLTTP VFGKGVAYDV PNPVFLEQKK DATA SEQUENCE MLKSGLNIAH FKQHVSIIEK ETKEYFESWG ESGEKNVFEA LSELIILTAS DATA SEQUENCE HCLHGKEIRS QLNEKVAQLY ADLDGGFSHA AWLLPGWLPL PSFRRRDRAH DATA SEQUENCE REIKDIFYKA IQKRRQSQEK IDDILQTLLD ATYKDGRPLT DDEVAGMLIG DATA SEQUENCE LLLAGQHTSS TTSAWMGFFL ARDKTLQKKC YLEQKTVCGE NLPPLTYDQL DATA SEQUENCE KDLNLLDRCI KETLRLRPPI MIMMRMARTP QTVAGYTIPP GHQVCVSPTV DATA SEQUENCE NQRLKDSWVE RLDFNPDRYL QDNPASGEKF AYVPFGAGRH RCIGENFAYV DATA SEQUENCE QIKTIWSTML RLYEFDLIDG YFPTVNYTTM IHTPENPVIR YKRRS 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 176.116 176.094 0.037 0.000 1.182 58 V CA 0.000 62.309 62.300 0.014 0.000 1.235 58 V CB 0.000 31.829 31.823 0.010 0.000 1.184 59 K N 2.511 122.947 120.400 0.061 0.000 2.376 59 K HA 0.755 5.075 4.320 -0.001 0.000 0.257 59 K C 0.460 177.192 176.600 0.220 0.000 0.939 59 K CA -0.188 56.179 56.287 0.133 0.000 0.809 59 K CB 2.000 34.573 32.500 0.122 0.000 1.121 59 K HN 0.945 nan 8.250 nan 0.000 0.425 60 S N 3.332 119.137 115.700 0.174 0.000 2.632 60 S HA 0.463 4.933 4.470 -0.001 0.000 0.267 60 S C -2.408 172.292 174.600 0.167 0.000 1.276 60 S CA -1.163 57.119 58.200 0.137 0.000 0.998 60 S CB 0.819 64.044 63.200 0.042 0.000 0.953 60 S HN 0.319 nan 8.310 nan 0.000 0.547 61 P HA 0.294 nan 4.420 nan 0.000 0.270 61 P C -2.520 174.695 177.300 -0.141 0.000 1.223 61 P CA -1.085 61.832 63.100 -0.305 0.000 0.785 61 P CB -0.712 30.902 31.700 -0.142 0.000 0.923 62 P HA -0.014 nan 4.420 nan 0.000 0.265 62 P C -1.130 176.217 177.300 0.079 0.000 1.193 62 P CA 0.549 63.661 63.100 0.019 0.000 0.765 62 P CB -0.031 31.702 31.700 0.055 0.000 0.823 63 Y N 4.029 124.304 120.300 -0.041 0.000 2.328 63 Y HA 0.443 4.993 4.550 -0.001 0.000 0.337 63 Y C -0.164 175.637 175.900 -0.165 0.000 0.966 63 Y CA -0.921 57.103 58.100 -0.127 0.000 1.136 63 Y CB 0.629 38.948 38.460 -0.234 0.000 1.170 63 Y HN 0.209 nan 8.280 nan 0.000 0.470 64 I N 7.446 127.581 120.570 -0.725 0.000 2.379 64 I HA 0.128 4.298 4.170 -0.001 0.000 0.290 64 I C -0.584 175.220 176.117 -0.521 0.000 1.063 64 I CA -0.087 60.881 61.300 -0.554 0.000 1.351 64 I CB 0.073 37.710 38.000 -0.605 0.000 1.410 64 I HN 0.435 nan 8.210 nan 0.000 0.505 65 F N 4.061 123.922 119.950 -0.149 0.000 2.382 65 F HA 0.341 4.867 4.527 -0.001 0.000 0.331 65 F C 0.908 176.765 175.800 0.095 0.000 1.121 65 F CA 0.097 58.113 58.000 0.025 0.000 1.183 65 F CB 1.221 40.304 39.000 0.139 0.000 1.207 65 F HN 0.354 nan 8.300 nan 0.000 0.555 66 S N 2.232 118.039 115.700 0.178 0.000 2.521 66 S HA 0.473 4.943 4.470 -0.001 0.000 0.295 66 S C -1.482 173.166 174.600 0.079 0.000 1.098 66 S CA -1.337 56.846 58.200 -0.030 0.000 0.999 66 S CB 1.289 64.219 63.200 -0.449 0.000 1.034 66 S HN 0.466 nan 8.310 nan 0.000 0.483 67 P HA 0.157 nan 4.420 nan 0.000 0.220 67 P C 0.032 177.362 177.300 0.050 0.000 1.152 67 P CA 0.515 63.657 63.100 0.070 0.000 0.812 67 P CB -0.148 31.588 31.700 0.060 0.000 0.792 68 I N 1.564 122.145 120.570 0.019 0.000 2.436 68 I HA 0.092 4.262 4.170 -0.001 0.000 0.289 68 I C -1.262 174.880 176.117 0.042 0.000 1.083 68 I CA -1.938 59.379 61.300 0.029 0.000 1.372 68 I CB 0.268 38.278 38.000 0.018 0.000 1.408 68 I HN -0.156 nan 8.210 nan 0.000 0.516 69 P HA -0.203 nan 4.420 nan 0.000 0.211 69 P C 1.409 178.806 177.300 0.162 0.000 1.179 69 P CA 1.477 64.646 63.100 0.115 0.000 0.910 69 P CB 0.106 31.878 31.700 0.120 0.000 0.785 70 F N -0.868 119.097 119.950 0.025 0.000 2.317 70 F HA 0.132 4.658 4.527 -0.001 0.000 0.290 70 F C 2.135 177.955 175.800 0.033 0.000 1.075 70 F CA 0.650 58.665 58.000 0.026 0.000 1.380 70 F CB -0.788 38.225 39.000 0.022 0.000 1.093 70 F HN -0.309 nan 8.300 nan 0.000 0.524 71 L N 0.060 121.294 121.223 0.019 0.000 2.042 71 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 71 L C 2.004 178.814 176.870 -0.100 0.000 1.076 71 L CA 1.204 56.011 54.840 -0.055 0.000 0.749 71 L CB -1.388 40.697 42.059 0.044 0.000 0.893 71 L HN 0.495 nan 8.230 nan 0.000 0.432 72 G N -0.362 108.381 108.800 -0.095 0.000 2.561 72 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.289 72 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.289 72 G C 0.390 175.159 174.900 -0.218 0.000 1.169 72 G CA 0.384 45.377 45.100 -0.178 0.000 0.980 72 G HN 0.452 nan 8.290 nan 0.000 0.550 73 H N 1.752 120.871 119.070 0.081 0.000 2.538 73 H HA 0.426 4.981 4.556 -0.001 0.000 0.286 73 H C 2.469 177.794 175.328 -0.004 0.000 1.035 73 H CA 1.094 57.182 56.048 0.067 0.000 1.169 73 H CB -0.357 29.439 29.762 0.056 0.000 1.417 73 H HN 0.716 nan 8.280 nan 0.000 0.567 74 A N 1.004 123.866 122.820 0.071 0.000 1.948 74 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 74 A C 2.360 179.993 177.584 0.082 0.000 1.177 74 A CA 1.291 53.362 52.037 0.057 0.000 0.636 74 A CB -0.408 18.614 19.000 0.037 0.000 0.815 74 A HN 0.307 nan 8.150 nan 0.000 0.449 75 I N -1.158 119.461 120.570 0.082 0.000 2.429 75 I HA -0.079 4.091 4.170 -0.001 0.000 0.247 75 I C 2.912 179.078 176.117 0.081 0.000 1.099 75 I CA 0.786 62.130 61.300 0.073 0.000 1.422 75 I CB -0.273 37.767 38.000 0.066 0.000 1.112 75 I HN 0.300 nan 8.210 nan 0.000 0.430 76 A N 0.696 123.597 122.820 0.135 0.000 1.883 76 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 76 A C 2.260 179.914 177.584 0.117 0.000 1.186 76 A CA 1.712 53.868 52.037 0.198 0.000 0.624 76 A CB -1.046 18.191 19.000 0.395 0.000 0.822 76 A HN 0.453 nan 8.150 nan 0.000 0.444 77 F N 0.869 120.640 119.950 -0.299 0.000 2.113 77 F HA 0.051 4.577 4.527 -0.001 0.000 0.297 77 F C 2.379 178.004 175.800 -0.292 0.000 1.103 77 F CA 1.531 59.183 58.000 -0.581 0.000 1.248 77 F CB -0.708 37.794 39.000 -0.830 0.000 0.999 77 F HN 0.224 nan 8.300 nan 0.000 0.475 78 G N 0.649 109.462 108.800 0.022 0.000 2.476 78 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 78 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 78 G C 1.738 176.581 174.900 -0.096 0.000 1.164 78 G CA 0.971 46.067 45.100 -0.008 0.000 0.768 78 G HN 0.176 nan 8.290 nan 0.000 0.560 79 K N -0.154 120.210 120.400 -0.060 0.000 2.217 79 K HA 0.095 4.415 4.320 -0.001 0.000 0.202 79 K C 0.755 177.320 176.600 -0.058 0.000 1.051 79 K CA 0.427 56.702 56.287 -0.020 0.000 0.952 79 K CB 0.198 32.708 32.500 0.016 0.000 0.736 79 K HN 0.214 nan 8.250 nan 0.000 0.453 80 S N 0.098 115.670 115.700 -0.213 0.000 2.689 80 S HA 0.252 4.722 4.470 -0.001 0.000 0.151 80 S C -2.481 171.829 174.600 -0.484 0.000 1.155 80 S CA -0.922 57.099 58.200 -0.299 0.000 1.144 80 S CB 0.782 63.931 63.200 -0.085 0.000 1.526 80 S HN -0.164 nan 8.310 nan 0.000 0.419 81 P HA 0.033 nan 4.420 nan 0.000 0.217 81 P C 1.314 178.264 177.300 -0.583 0.000 1.151 81 P CA 0.456 62.881 63.100 -1.125 0.000 0.828 81 P CB 0.180 30.975 31.700 -1.507 0.000 0.788 82 I N -0.151 120.123 120.570 -0.493 0.000 2.252 82 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 82 I C 2.445 178.484 176.117 -0.129 0.000 1.102 82 I CA 1.499 62.661 61.300 -0.231 0.000 1.385 82 I CB -0.903 37.014 38.000 -0.138 0.000 1.064 82 I HN -0.014 nan 8.210 nan 0.000 0.414 83 E N 0.051 120.173 120.200 -0.130 0.000 2.031 83 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 83 E C 2.370 178.926 176.600 -0.072 0.000 0.994 83 E CA 1.298 57.652 56.400 -0.076 0.000 0.800 83 E CB -0.276 29.388 29.700 -0.059 0.000 0.752 83 E HN 0.412 nan 8.360 nan 0.000 0.447 84 F N 1.223 121.029 119.950 -0.240 0.000 2.091 84 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 84 F C 2.012 177.665 175.800 -0.246 0.000 1.103 84 F CA 1.505 59.353 58.000 -0.253 0.000 1.228 84 F CB -0.031 38.797 39.000 -0.287 0.000 0.984 84 F HN 0.021 nan 8.300 nan 0.000 0.477 85 L N -0.289 120.994 121.223 0.099 0.000 2.072 85 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 85 L C 2.381 179.291 176.870 0.066 0.000 1.079 85 L CA 1.304 56.209 54.840 0.107 0.000 0.752 85 L CB -0.732 41.358 42.059 0.052 0.000 0.906 85 L HN 0.166 nan 8.230 nan 0.000 0.436 86 E N 0.128 120.336 120.200 0.014 0.000 2.051 86 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 86 E C 1.928 178.543 176.600 0.024 0.000 0.991 86 E CA 1.053 57.481 56.400 0.046 0.000 0.799 86 E CB -0.068 29.639 29.700 0.011 0.000 0.748 86 E HN 0.431 nan 8.360 nan 0.000 0.449 87 N N 0.955 119.596 118.700 -0.098 0.000 2.036 87 N HA -0.203 4.536 4.740 -0.001 0.000 0.195 87 N C 1.784 177.145 175.510 -0.248 0.000 1.037 87 N CA 1.469 54.409 53.050 -0.183 0.000 0.855 87 N CB -0.583 37.743 38.487 -0.268 0.000 1.033 87 N HN 0.149 nan 8.380 nan 0.000 0.423 88 A N 0.596 123.192 122.820 -0.374 0.000 1.884 88 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 88 A C 2.203 179.624 177.584 -0.271 0.000 1.197 88 A CA 1.737 53.482 52.037 -0.487 0.000 0.637 88 A CB -1.375 17.030 19.000 -0.992 0.000 0.827 88 A HN 0.451 nan 8.150 nan 0.000 0.450 89 Y N 0.564 120.766 120.300 -0.162 0.000 2.193 89 Y HA -0.269 4.281 4.550 -0.001 0.000 0.285 89 Y C 2.351 178.251 175.900 0.001 0.000 1.166 89 Y CA 2.451 60.588 58.100 0.062 0.000 1.181 89 Y CB -0.332 38.214 38.460 0.144 0.000 0.976 89 Y HN 0.435 nan 8.280 nan 0.000 0.520 90 E N 0.269 120.437 120.200 -0.054 0.000 2.017 90 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 90 E C 2.250 178.705 176.600 -0.242 0.000 0.997 90 E CA 1.515 57.826 56.400 -0.149 0.000 0.804 90 E CB -0.195 29.448 29.700 -0.095 0.000 0.757 90 E HN 0.191 nan 8.360 nan 0.000 0.448 91 K N -0.873 119.327 120.400 -0.334 0.000 2.057 91 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 91 K C 1.841 178.106 176.600 -0.559 0.000 1.049 91 K CA 1.433 57.385 56.287 -0.558 0.000 0.931 91 K CB -0.087 31.834 32.500 -0.964 0.000 0.714 91 K HN 0.322 nan 8.250 nan 0.000 0.440 92 Y N -1.350 118.835 120.300 -0.192 0.000 2.526 92 Y HA 0.202 4.751 4.550 -0.001 0.000 0.265 92 Y C 1.129 177.029 175.900 0.000 0.000 1.092 92 Y CA 0.115 58.150 58.100 -0.109 0.000 1.277 92 Y CB 1.295 39.643 38.460 -0.187 0.000 1.228 92 Y HN 0.198 nan 8.280 nan 0.000 0.507 93 G N 0.326 109.187 108.800 0.102 0.000 2.409 93 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.421 93 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.421 93 G C -2.439 172.649 174.900 0.313 0.000 1.259 93 G CA -0.600 44.543 45.100 0.071 0.000 1.011 93 G HN -0.120 nan 8.290 nan 0.000 0.497 94 P HA 0.194 nan 4.420 nan 0.000 0.221 94 P C 0.426 177.927 177.300 0.335 0.000 1.150 94 P CA 1.175 64.553 63.100 0.463 0.000 0.800 94 P CB 0.195 32.103 31.700 0.347 0.000 0.787 95 V N 0.304 120.382 119.914 0.273 0.000 2.686 95 V HA 0.586 4.706 4.120 -0.001 0.000 0.306 95 V C -0.583 175.559 176.094 0.081 0.000 1.065 95 V CA -0.677 61.660 62.300 0.061 0.000 0.894 95 V CB 1.762 33.635 31.823 0.083 0.000 1.004 95 V HN 0.035 nan 8.190 nan 0.000 0.424 96 F N 1.185 121.175 119.950 0.066 0.000 2.858 96 F HA 0.863 5.390 4.527 -0.001 0.000 0.319 96 F C -0.787 175.084 175.800 0.118 0.000 1.166 96 F CA -0.883 57.126 58.000 0.015 0.000 0.899 96 F CB 1.362 40.358 39.000 -0.007 0.000 1.332 96 F HN 0.263 nan 8.300 nan 0.000 0.461 97 S N 0.595 116.525 115.700 0.384 0.000 2.549 97 S HA 0.898 5.368 4.470 -0.001 0.000 0.280 97 S C -1.458 173.359 174.600 0.361 0.000 1.109 97 S CA -0.692 57.685 58.200 0.295 0.000 0.905 97 S CB 2.007 65.363 63.200 0.259 0.000 1.081 97 S HN 0.931 nan 8.310 nan 0.000 0.477 98 F N -1.122 118.901 119.950 0.122 0.000 2.686 98 F HA 0.798 5.325 4.527 -0.001 0.000 0.311 98 F C -0.497 175.426 175.800 0.204 0.000 1.128 98 F CA -1.071 56.942 58.000 0.022 0.000 0.946 98 F CB 0.966 39.995 39.000 0.047 0.000 1.336 98 F HN 0.497 nan 8.300 nan 0.000 0.457 99 T N -0.093 114.665 114.554 0.339 0.000 2.888 99 T HA 0.775 5.125 4.350 -0.001 0.000 0.284 99 T C -0.810 174.018 174.700 0.214 0.000 1.017 99 T CA -0.684 61.531 62.100 0.190 0.000 1.022 99 T CB 1.855 70.800 68.868 0.130 0.000 1.013 99 T HN 0.813 nan 8.240 nan 0.000 0.465 100 M N 2.422 122.112 119.600 0.150 0.000 2.238 100 M HA 0.364 4.843 4.480 -0.001 0.000 0.278 100 M C -0.523 175.745 176.300 -0.054 0.000 1.040 100 M CA -0.807 54.535 55.300 0.070 0.000 0.969 100 M CB 2.408 35.042 32.600 0.058 0.000 1.694 100 M HN 0.611 nan 8.290 nan 0.000 0.472 101 V N 3.132 122.860 119.914 -0.309 0.000 5.691 101 V HA -0.293 3.826 4.120 -0.001 0.000 0.288 101 V C 1.158 176.779 176.094 -0.789 0.000 0.615 101 V CA 1.634 63.530 62.300 -0.674 0.000 0.619 101 V CB -2.362 29.348 31.823 -0.188 0.000 0.296 101 V HN 1.347 nan 8.190 nan 0.000 0.834 102 G N -0.905 107.398 108.800 -0.829 0.000 2.304 102 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.252 102 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.252 102 G C 0.241 175.025 174.900 -0.194 0.000 1.014 102 G CA 0.591 45.489 45.100 -0.337 0.000 0.619 102 G HN 0.685 nan 8.290 nan 0.000 0.525 103 K N 1.199 121.481 120.400 -0.196 0.000 2.110 103 K HA 0.565 4.885 4.320 -0.001 0.000 0.263 103 K C -0.495 175.843 176.600 -0.437 0.000 0.975 103 K CA -0.166 55.934 56.287 -0.312 0.000 0.895 103 K CB 1.506 33.838 32.500 -0.279 0.000 1.060 103 K HN 0.152 nan 8.250 nan 0.000 0.448 104 T N 2.646 116.808 114.554 -0.653 0.000 2.797 104 T HA 0.525 4.874 4.350 -0.001 0.000 0.279 104 T C -0.609 173.464 174.700 -1.046 0.000 0.991 104 T CA -0.508 61.196 62.100 -0.661 0.000 0.979 104 T CB 0.216 68.748 68.868 -0.559 0.000 0.943 104 T HN 0.223 nan 8.240 nan 0.000 0.444 105 F N 1.086 120.664 119.950 -0.619 0.000 2.520 105 F HA 0.532 5.058 4.527 -0.001 0.000 0.322 105 F C 0.716 176.204 175.800 -0.521 0.000 1.103 105 F CA -0.865 56.750 58.000 -0.641 0.000 0.926 105 F CB 2.097 40.589 39.000 -0.848 0.000 1.154 105 F HN 0.331 nan 8.300 nan 0.000 0.453 106 T N 2.437 116.864 114.554 -0.211 0.000 2.786 106 T HA 0.390 4.739 4.350 -0.001 0.000 0.283 106 T C -1.226 173.335 174.700 -0.232 0.000 0.992 106 T CA -0.517 61.508 62.100 -0.125 0.000 0.954 106 T CB 0.268 69.146 68.868 0.016 0.000 0.934 106 T HN 0.261 nan 8.240 nan 0.000 0.440 107 Y N 2.496 122.583 120.300 -0.355 0.000 2.323 107 Y HA 0.524 5.073 4.550 -0.001 0.000 0.331 107 Y C 0.186 175.877 175.900 -0.348 0.000 1.092 107 Y CA -1.047 56.848 58.100 -0.342 0.000 1.150 107 Y CB 1.089 39.348 38.460 -0.334 0.000 1.200 107 Y HN 0.427 nan 8.280 nan 0.000 0.472 108 L N 6.182 127.367 121.223 -0.063 0.000 2.356 108 L HA 0.422 4.761 4.340 -0.001 0.000 0.264 108 L C -1.101 175.818 176.870 0.083 0.000 1.029 108 L CA -0.269 54.562 54.840 -0.014 0.000 0.897 108 L CB 0.192 42.209 42.059 -0.071 0.000 1.256 108 L HN 0.414 nan 8.230 nan 0.000 0.444 109 L N 2.693 124.008 121.223 0.154 0.000 2.325 109 L HA 0.867 5.207 4.340 -0.001 0.000 0.279 109 L C 0.775 177.751 176.870 0.177 0.000 1.054 109 L CA -0.580 54.357 54.840 0.162 0.000 0.804 109 L CB 1.465 43.616 42.059 0.153 0.000 1.200 109 L HN 0.725 nan 8.230 nan 0.000 0.436 110 G N 1.012 109.892 108.800 0.133 0.000 2.690 110 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.686 110 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.686 110 G C 0.343 175.390 174.900 0.245 0.000 1.277 110 G CA -0.078 45.131 45.100 0.181 0.000 0.799 110 G HN 0.711 nan 8.290 nan 0.000 0.613 111 S N -0.410 115.450 115.700 0.267 0.000 2.370 111 S HA -0.154 4.315 4.470 -0.001 0.000 0.226 111 S C 1.868 176.701 174.600 0.388 0.000 1.033 111 S CA 2.471 60.893 58.200 0.370 0.000 1.011 111 S CB -0.276 63.087 63.200 0.271 0.000 0.852 111 S HN 0.629 nan 8.310 nan 0.000 0.457 112 D N 1.118 121.682 120.400 0.275 0.000 2.123 112 D HA 0.078 4.717 4.640 -0.001 0.000 0.200 112 D C 2.293 178.714 176.300 0.200 0.000 0.976 112 D CA 1.288 55.431 54.000 0.238 0.000 0.831 112 D CB -0.757 40.154 40.800 0.185 0.000 0.974 112 D HN 0.480 nan 8.370 nan 0.000 0.469 113 A N 1.141 124.073 122.820 0.187 0.000 1.877 113 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 113 A C 2.284 179.907 177.584 0.065 0.000 1.186 113 A CA 2.247 54.366 52.037 0.136 0.000 0.620 113 A CB -0.782 18.311 19.000 0.154 0.000 0.822 113 A HN 0.230 nan 8.150 nan 0.000 0.443 114 A N -0.338 122.530 122.820 0.080 0.000 2.067 114 A HA 0.233 4.552 4.320 -0.001 0.000 0.219 114 A C 2.355 179.836 177.584 -0.172 0.000 1.158 114 A CA 1.673 53.678 52.037 -0.054 0.000 0.661 114 A CB -0.820 18.268 19.000 0.147 0.000 0.801 114 A HN 1.066 nan 8.150 nan 0.000 0.452 115 A N -0.219 122.589 122.820 -0.019 0.000 1.978 115 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 115 A C 2.070 179.618 177.584 -0.059 0.000 1.170 115 A CA 1.670 53.670 52.037 -0.062 0.000 0.636 115 A CB -0.540 18.637 19.000 0.296 0.000 0.810 115 A HN 0.728 nan 8.150 nan 0.000 0.448 116 L N -0.786 120.406 121.223 -0.052 0.000 2.046 116 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 116 L C 2.285 179.083 176.870 -0.120 0.000 1.077 116 L CA 2.055 56.864 54.840 -0.051 0.000 0.747 116 L CB -0.309 41.728 42.059 -0.036 0.000 0.896 116 L HN 0.451 nan 8.230 nan 0.000 0.432 117 L N -1.826 119.240 121.223 -0.262 0.000 2.072 117 L HA -0.118 4.222 4.340 -0.001 0.000 0.205 117 L C 2.243 178.919 176.870 -0.324 0.000 1.079 117 L CA 1.302 55.929 54.840 -0.355 0.000 0.752 117 L CB -0.295 41.433 42.059 -0.552 0.000 0.906 117 L HN 0.205 nan 8.230 nan 0.000 0.436 118 F N 0.143 119.958 119.950 -0.225 0.000 2.186 118 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 118 F C 2.154 177.917 175.800 -0.061 0.000 1.090 118 F CA 0.967 58.843 58.000 -0.206 0.000 1.307 118 F CB -0.338 38.320 39.000 -0.570 0.000 1.019 118 F HN 0.219 nan 8.300 nan 0.000 0.489 119 N N 0.022 118.784 118.700 0.102 0.000 2.446 119 N HA -0.037 4.703 4.740 -0.001 0.000 0.179 119 N C 0.606 176.167 175.510 0.085 0.000 1.054 119 N CA 0.626 53.750 53.050 0.123 0.000 0.905 119 N CB -0.358 38.207 38.487 0.130 0.000 0.973 119 N HN 0.154 nan 8.380 nan 0.000 0.448 120 S N 0.534 116.263 115.700 0.049 0.000 2.585 120 S HA 0.222 4.691 4.470 -0.001 0.000 0.273 120 S C 0.298 174.936 174.600 0.063 0.000 1.339 120 S CA -0.511 57.712 58.200 0.038 0.000 1.028 120 S CB 1.495 64.695 63.200 -0.001 0.000 0.906 120 S HN -0.020 nan 8.310 nan 0.000 0.528 121 K N 1.018 121.450 120.400 0.053 0.000 2.154 121 K HA 0.162 4.481 4.320 -0.001 0.000 0.264 121 K C 0.890 177.535 176.600 0.075 0.000 1.008 121 K CA -0.426 55.898 56.287 0.062 0.000 0.937 121 K CB 0.310 32.837 32.500 0.046 0.000 1.002 121 K HN 0.679 nan 8.250 nan 0.000 0.469 122 N N 1.808 120.570 118.700 0.104 0.000 2.381 122 N HA -0.142 4.598 4.740 -0.001 0.000 0.182 122 N C 0.796 176.355 175.510 0.082 0.000 1.025 122 N CA 1.303 54.438 53.050 0.142 0.000 0.888 122 N CB 0.260 38.871 38.487 0.206 0.000 0.965 122 N HN 0.495 nan 8.380 nan 0.000 0.438 123 E N -0.279 119.956 120.200 0.057 0.000 2.077 123 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 123 E C 1.021 177.630 176.600 0.014 0.000 0.989 123 E CA 1.329 57.749 56.400 0.034 0.000 0.800 123 E CB 0.034 29.750 29.700 0.028 0.000 0.746 123 E HN 0.485 nan 8.360 nan 0.000 0.452 124 D N -0.070 120.337 120.400 0.012 0.000 2.202 124 D HA 0.027 4.666 4.640 -0.001 0.000 0.214 124 D C 0.469 176.753 176.300 -0.027 0.000 0.967 124 D CA 0.663 54.658 54.000 -0.008 0.000 0.871 124 D CB 0.331 41.129 40.800 -0.004 0.000 1.020 124 D HN 0.093 nan 8.370 nan 0.000 0.474 125 L N 2.051 123.260 121.223 -0.023 0.000 2.295 125 L HA 0.279 4.618 4.340 -0.001 0.000 0.281 125 L C -0.094 176.747 176.870 -0.050 0.000 1.018 125 L CA -0.476 54.328 54.840 -0.059 0.000 0.841 125 L CB 1.284 43.294 42.059 -0.081 0.000 1.218 125 L HN -0.089 nan 8.230 nan 0.000 0.424 126 N N 1.939 120.589 118.700 -0.084 0.000 2.419 126 N HA 0.326 5.066 4.740 -0.001 0.000 0.277 126 N C 0.459 175.842 175.510 -0.212 0.000 1.006 126 N CA -0.004 53.002 53.050 -0.074 0.000 0.923 126 N CB 2.305 40.764 38.487 -0.047 0.000 1.140 126 N HN 0.687 nan 8.380 nan 0.000 0.488 127 A N 4.134 126.801 122.820 -0.255 0.000 1.898 127 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 127 A C 1.692 178.981 177.584 -0.493 0.000 1.183 127 A CA 1.171 52.869 52.037 -0.566 0.000 0.622 127 A CB -0.306 18.313 19.000 -0.635 0.000 0.824 127 A HN 0.779 nan 8.150 nan 0.000 0.444 128 E N 1.052 121.149 120.200 -0.171 0.000 2.070 128 E HA -0.205 4.145 4.350 -0.001 0.000 0.197 128 E C 1.488 178.019 176.600 -0.115 0.000 1.004 128 E CA 1.580 57.932 56.400 -0.080 0.000 0.805 128 E CB -0.315 29.427 29.700 0.071 0.000 0.744 128 E HN 0.558 nan 8.360 nan 0.000 0.451 129 D N -0.115 120.217 120.400 -0.113 0.000 2.158 129 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 129 D C 2.080 178.333 176.300 -0.078 0.000 0.995 129 D CA 1.840 55.786 54.000 -0.089 0.000 0.846 129 D CB -0.210 40.536 40.800 -0.091 0.000 0.941 129 D HN 0.302 nan 8.370 nan 0.000 0.456 130 V N -2.206 117.621 119.914 -0.146 0.000 2.500 130 V HA -0.059 4.061 4.120 -0.001 0.000 0.243 130 V C 2.079 178.279 176.094 0.177 0.000 1.039 130 V CA 0.840 63.148 62.300 0.012 0.000 1.053 130 V CB -1.170 30.549 31.823 -0.174 0.000 0.695 130 V HN 0.187 nan 8.190 nan 0.000 0.463 131 Y N 0.225 120.429 120.300 -0.159 0.000 2.448 131 Y HA 0.061 4.610 4.550 -0.001 0.000 0.289 131 Y C 3.066 178.886 175.900 -0.133 0.000 1.114 131 Y CA 0.569 58.518 58.100 -0.251 0.000 1.235 131 Y CB 0.326 38.323 38.460 -0.772 0.000 1.045 131 Y HN 0.262 nan 8.280 nan 0.000 0.554 132 S N 0.694 116.419 115.700 0.042 0.000 2.382 132 S HA -0.180 4.290 4.470 -0.001 0.000 0.228 132 S C 1.954 176.563 174.600 0.014 0.000 1.027 132 S CA 1.273 59.509 58.200 0.061 0.000 0.991 132 S CB -0.098 63.133 63.200 0.053 0.000 0.823 132 S HN 0.436 nan 8.310 nan 0.000 0.469 133 R N 0.652 121.158 120.500 0.010 0.000 2.103 133 R HA -0.073 4.266 4.340 -0.001 0.000 0.242 133 R C 2.163 178.406 176.300 -0.095 0.000 1.142 133 R CA 1.648 57.719 56.100 -0.047 0.000 0.960 133 R CB -0.598 29.665 30.300 -0.062 0.000 0.858 133 R HN 0.365 nan 8.270 nan 0.000 0.439 134 L N -0.320 120.889 121.223 -0.023 0.000 2.179 134 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 134 L C 2.318 179.008 176.870 -0.300 0.000 1.096 134 L CA 1.102 55.865 54.840 -0.129 0.000 0.779 134 L CB -0.187 41.919 42.059 0.078 0.000 0.922 134 L HN 0.198 nan 8.230 nan 0.000 0.443 135 T N -1.532 112.921 114.554 -0.167 0.000 2.901 135 T HA -0.095 4.254 4.350 -0.001 0.000 0.252 135 T C 1.856 176.353 174.700 -0.338 0.000 1.035 135 T CA 1.617 63.553 62.100 -0.274 0.000 1.142 135 T CB 0.073 68.956 68.868 0.026 0.000 0.869 135 T HN 0.277 nan 8.240 nan 0.000 0.442 136 T N 2.472 116.918 114.554 -0.180 0.000 2.777 136 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 136 T C -0.759 173.790 174.700 -0.252 0.000 1.040 136 T CA 0.963 62.978 62.100 -0.142 0.000 1.141 136 T CB -1.201 67.626 68.868 -0.069 0.000 0.868 136 T HN 0.346 nan 8.240 nan 0.000 0.444 137 P HA 0.008 nan 4.420 nan 0.000 0.219 137 P C 1.342 178.311 177.300 -0.553 0.000 1.146 137 P CA 0.590 63.451 63.100 -0.399 0.000 0.808 137 P CB -0.116 31.361 31.700 -0.372 0.000 0.779 138 V N -1.959 117.669 119.914 -0.477 0.000 2.403 138 V HA -0.022 4.097 4.120 -0.001 0.000 0.239 138 V C 2.118 178.217 176.094 0.008 0.000 1.041 138 V CA 1.233 63.327 62.300 -0.342 0.000 1.051 138 V CB -1.237 30.263 31.823 -0.539 0.000 0.704 138 V HN 0.021 nan 8.190 nan 0.000 0.472 139 F N 0.789 120.701 119.950 -0.064 0.000 2.367 139 F HA 0.412 4.939 4.527 -0.001 0.000 0.298 139 F C 1.464 177.303 175.800 0.066 0.000 1.094 139 F CA 0.641 58.664 58.000 0.038 0.000 1.409 139 F CB 0.096 39.127 39.000 0.052 0.000 1.064 139 F HN 0.432 nan 8.300 nan 0.000 0.528 140 G N 0.912 109.776 108.800 0.107 0.000 2.479 140 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.686 140 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.686 140 G C -1.109 173.849 174.900 0.096 0.000 1.295 140 G CA -1.114 44.059 45.100 0.121 0.000 0.922 140 G HN 0.002 nan 8.290 nan 0.000 0.582 141 K N -0.076 120.391 120.400 0.111 0.000 2.202 141 K HA 0.490 4.810 4.320 -0.001 0.000 0.264 141 K C 1.389 178.050 176.600 0.100 0.000 1.010 141 K CA 0.677 57.014 56.287 0.083 0.000 0.940 141 K CB 1.011 33.559 32.500 0.080 0.000 0.983 141 K HN 2.247 nan 8.250 nan 0.000 0.475 142 G N -0.168 108.682 108.800 0.084 0.000 2.159 142 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.256 142 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.256 142 G C -0.283 174.687 174.900 0.116 0.000 0.977 142 G CA 0.244 45.402 45.100 0.096 0.000 0.652 142 G HN 0.469 nan 8.290 nan 0.000 0.531 143 V N -1.452 118.520 119.914 0.097 0.000 3.114 143 V HA 0.842 4.961 4.120 -0.001 0.000 0.308 143 V C 1.238 177.307 176.094 -0.041 0.000 1.168 143 V CA 1.207 63.564 62.300 0.095 0.000 1.015 143 V CB 1.427 33.326 31.823 0.128 0.000 1.050 143 V HN 2.332 nan 8.190 nan 0.000 0.433 144 A N 4.037 126.724 122.820 -0.222 0.000 5.123 144 A HA -0.344 3.975 4.320 -0.001 0.000 0.337 144 A C 0.864 177.793 177.584 -1.091 0.000 1.775 144 A CA 2.472 53.863 52.037 -1.076 0.000 0.704 144 A CB -2.113 16.517 19.000 -0.616 0.000 1.426 144 A HN 1.527 nan 8.150 nan 0.000 0.391 145 Y N 0.276 120.386 120.300 -0.316 0.000 2.457 145 Y HA 0.281 4.831 4.550 -0.001 0.000 0.263 145 Y C 1.840 177.702 175.900 -0.064 0.000 1.164 145 Y CA 0.555 58.557 58.100 -0.163 0.000 1.274 145 Y CB 0.106 38.536 38.460 -0.050 0.000 1.097 145 Y HN 0.633 nan 8.280 nan 0.000 0.523 146 D N 0.577 120.997 120.400 0.034 0.000 2.347 146 D HA -0.036 4.604 4.640 -0.001 0.000 0.213 146 D C 0.307 176.639 176.300 0.054 0.000 0.985 146 D CA 0.454 54.484 54.000 0.049 0.000 0.879 146 D CB 0.362 41.186 40.800 0.039 0.000 0.919 146 D HN 0.104 nan 8.370 nan 0.000 0.526 147 V N -3.395 116.553 119.914 0.056 0.000 3.001 147 V HA 0.684 4.804 4.120 -0.001 0.000 0.314 147 V C -2.643 173.518 176.094 0.113 0.000 1.099 147 V CA -2.366 59.983 62.300 0.081 0.000 0.989 147 V CB 1.274 33.156 31.823 0.098 0.000 1.040 147 V HN -0.269 nan 8.190 nan 0.000 0.434 148 P HA 0.170 nan 4.420 nan 0.000 0.267 148 P C 0.505 177.910 177.300 0.175 0.000 1.200 148 P CA 0.431 63.602 63.100 0.119 0.000 0.772 148 P CB 0.342 32.091 31.700 0.082 0.000 0.855 149 N N 3.899 122.716 118.700 0.196 0.000 2.094 149 N HA -0.151 4.588 4.740 -0.001 0.000 0.191 149 N C -0.920 174.710 175.510 0.200 0.000 1.023 149 N CA 1.883 55.087 53.050 0.256 0.000 0.857 149 N CB -1.164 37.460 38.487 0.227 0.000 1.013 149 N HN 0.394 nan 8.380 nan 0.000 0.426 150 P HA -0.113 nan 4.420 nan 0.000 0.218 150 P C 1.311 178.689 177.300 0.130 0.000 1.148 150 P CA 0.814 63.974 63.100 0.101 0.000 0.822 150 P CB 0.075 31.819 31.700 0.074 0.000 0.784 151 V N -0.872 119.135 119.914 0.156 0.000 2.307 151 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 151 V C 2.175 178.449 176.094 0.300 0.000 1.045 151 V CA 1.652 64.069 62.300 0.194 0.000 1.024 151 V CB -1.336 30.569 31.823 0.137 0.000 0.651 151 V HN 0.074 nan 8.190 nan 0.000 0.449 152 F N 0.065 120.083 119.950 0.113 0.000 2.171 152 F HA -0.181 4.346 4.527 -0.001 0.000 0.300 152 F C 2.131 177.976 175.800 0.075 0.000 1.090 152 F CA 1.294 59.349 58.000 0.091 0.000 1.293 152 F CB 0.044 39.091 39.000 0.078 0.000 1.013 152 F HN 0.057 nan 8.300 nan 0.000 0.486 153 L N 0.179 121.368 121.223 -0.056 0.000 2.083 153 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 153 L C 2.305 179.117 176.870 -0.097 0.000 1.083 153 L CA 1.529 56.267 54.840 -0.170 0.000 0.752 153 L CB -0.732 41.285 42.059 -0.069 0.000 0.899 153 L HN 0.182 nan 8.230 nan 0.000 0.433 154 E N -0.303 119.912 120.200 0.026 0.000 2.150 154 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 154 E C 2.237 178.821 176.600 -0.026 0.000 0.985 154 E CA 0.962 57.389 56.400 0.046 0.000 0.814 154 E CB -0.010 29.816 29.700 0.210 0.000 0.752 154 E HN 0.571 nan 8.360 nan 0.000 0.466 155 Q N 0.589 120.402 119.800 0.022 0.000 2.079 155 Q HA -0.127 4.213 4.340 -0.001 0.000 0.200 155 Q C 2.004 177.958 176.000 -0.078 0.000 0.974 155 Q CA 1.045 56.848 55.803 -0.000 0.000 0.840 155 Q CB 0.023 28.871 28.738 0.183 0.000 0.898 155 Q HN 0.107 nan 8.270 nan 0.000 0.430 156 K N 0.765 121.039 120.400 -0.210 0.000 2.063 156 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 156 K C 2.094 178.621 176.600 -0.122 0.000 1.048 156 K CA 0.968 57.117 56.287 -0.230 0.000 0.928 156 K CB -0.052 32.219 32.500 -0.383 0.000 0.713 156 K HN 0.027 nan 8.250 nan 0.000 0.442 157 K N 0.951 121.286 120.400 -0.108 0.000 2.057 157 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 157 K C 2.064 178.623 176.600 -0.067 0.000 1.049 157 K CA 1.510 57.753 56.287 -0.073 0.000 0.931 157 K CB -0.017 32.448 32.500 -0.059 0.000 0.714 157 K HN 0.123 nan 8.250 nan 0.000 0.440 158 M N 0.631 120.181 119.600 -0.083 0.000 2.132 158 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 158 M C 2.236 178.504 176.300 -0.053 0.000 1.065 158 M CA 1.375 56.626 55.300 -0.082 0.000 1.122 158 M CB -0.282 32.244 32.600 -0.123 0.000 1.365 158 M HN 0.076 nan 8.290 nan 0.000 0.411 159 L N -0.196 121.000 121.223 -0.045 0.000 2.046 159 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 159 L C 2.724 179.585 176.870 -0.015 0.000 1.077 159 L CA 1.098 55.923 54.840 -0.025 0.000 0.747 159 L CB -0.717 41.331 42.059 -0.017 0.000 0.896 159 L HN 0.226 nan 8.230 nan 0.000 0.432 160 K N 0.273 120.661 120.400 -0.021 0.000 2.001 160 K HA -0.213 4.107 4.320 -0.001 0.000 0.214 160 K C 2.404 178.988 176.600 -0.025 0.000 1.050 160 K CA 2.045 58.326 56.287 -0.010 0.000 0.934 160 K CB -0.578 31.910 32.500 -0.019 0.000 0.718 160 K HN 0.451 nan 8.250 nan 0.000 0.443 161 S N -0.202 115.475 115.700 -0.038 0.000 2.407 161 S HA -0.164 4.305 4.470 -0.001 0.000 0.235 161 S C 2.177 176.748 174.600 -0.048 0.000 1.036 161 S CA 1.669 59.838 58.200 -0.052 0.000 1.013 161 S CB -0.882 62.288 63.200 -0.049 0.000 0.820 161 S HN 0.406 nan 8.310 nan 0.000 0.476 162 G N 1.353 110.152 108.800 -0.001 0.000 2.421 162 G HA2 0.142 4.101 3.960 -0.001 0.000 0.217 162 G HA3 0.142 4.101 3.960 -0.001 0.000 0.217 162 G C 0.797 175.747 174.900 0.083 0.000 1.143 162 G CA 0.276 45.427 45.100 0.085 0.000 0.784 162 G HN 0.560 nan 8.290 nan 0.000 0.541 163 L N 2.773 123.986 121.223 -0.016 0.000 2.423 163 L HA 0.256 4.596 4.340 -0.001 0.000 0.249 163 L C 0.115 176.680 176.870 -0.508 0.000 1.276 163 L CA -0.523 54.265 54.840 -0.085 0.000 1.199 163 L CB -0.706 41.471 42.059 0.197 0.000 1.407 163 L HN 0.346 nan 8.230 nan 0.000 0.410 164 N N 0.412 118.616 118.700 -0.826 0.000 2.453 164 N HA 0.382 5.121 4.740 -0.001 0.000 0.290 164 N C 0.993 175.853 175.510 -1.083 0.000 1.250 164 N CA -0.882 51.685 53.050 -0.805 0.000 0.815 164 N CB 1.883 40.084 38.487 -0.477 0.000 1.381 164 N HN 0.029 nan 8.380 nan 0.000 0.510 165 I N 0.428 120.642 120.570 -0.594 0.000 2.185 165 I HA -0.340 3.829 4.170 -0.001 0.000 0.246 165 I C 2.490 178.320 176.117 -0.478 0.000 1.088 165 I CA 2.107 63.127 61.300 -0.467 0.000 1.347 165 I CB -0.529 37.335 38.000 -0.226 0.000 1.041 165 I HN 0.735 nan 8.210 nan 0.000 0.415 166 A N 0.067 122.627 122.820 -0.434 0.000 1.902 166 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 166 A C 2.060 179.453 177.584 -0.319 0.000 1.181 166 A CA 1.692 53.518 52.037 -0.352 0.000 0.623 166 A CB -1.078 17.709 19.000 -0.356 0.000 0.818 166 A HN 0.509 nan 8.150 nan 0.000 0.443 167 H N -2.453 116.374 119.070 -0.404 0.000 2.395 167 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 167 H C 1.761 176.679 175.328 -0.684 0.000 1.070 167 H CA 0.942 56.694 56.048 -0.494 0.000 1.356 167 H CB -0.086 29.418 29.762 -0.429 0.000 1.401 167 H HN 0.478 nan 8.280 nan 0.000 0.524 168 F N 1.634 121.341 119.950 -0.405 0.000 2.161 168 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 168 F C 2.135 177.779 175.800 -0.261 0.000 1.089 168 F CA 1.144 58.961 58.000 -0.305 0.000 1.282 168 F CB -0.499 38.275 39.000 -0.377 0.000 1.010 168 F HN 0.043 nan 8.300 nan 0.000 0.485 169 K N -0.139 120.171 120.400 -0.150 0.000 2.209 169 K HA -0.178 4.142 4.320 -0.001 0.000 0.204 169 K C 1.958 178.558 176.600 0.001 0.000 1.048 169 K CA 1.149 57.410 56.287 -0.043 0.000 0.940 169 K CB -0.240 32.214 32.500 -0.077 0.000 0.729 169 K HN 0.416 nan 8.250 nan 0.000 0.451 170 Q N -0.566 119.198 119.800 -0.061 0.000 2.083 170 Q HA -0.114 4.225 4.340 -0.001 0.000 0.198 170 Q C 1.808 177.851 176.000 0.071 0.000 0.969 170 Q CA 1.236 57.029 55.803 -0.018 0.000 0.838 170 Q CB -0.104 28.609 28.738 -0.041 0.000 0.900 170 Q HN 0.573 nan 8.270 nan 0.000 0.436 171 H N -0.392 118.754 119.070 0.128 0.000 2.321 171 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 171 H C 2.287 177.646 175.328 0.051 0.000 1.087 171 H CA 1.047 57.166 56.048 0.117 0.000 1.319 171 H CB 0.058 29.966 29.762 0.245 0.000 1.379 171 H HN -0.010 nan 8.280 nan 0.000 0.501 172 V N 0.919 120.952 119.914 0.199 0.000 2.220 172 V HA -0.355 3.765 4.120 -0.001 0.000 0.250 172 V C 2.696 178.827 176.094 0.062 0.000 1.056 172 V CA 2.356 64.728 62.300 0.120 0.000 1.016 172 V CB -0.740 31.175 31.823 0.153 0.000 0.639 172 V HN 0.633 nan 8.190 nan 0.000 0.446 173 S N -0.638 115.093 115.700 0.052 0.000 2.423 173 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 173 S C 1.901 176.490 174.600 -0.018 0.000 1.014 173 S CA 1.516 59.727 58.200 0.019 0.000 0.965 173 S CB -0.632 62.580 63.200 0.020 0.000 0.785 173 S HN 0.531 nan 8.310 nan 0.000 0.495 174 I N 1.419 121.964 120.570 -0.041 0.000 2.142 174 I HA -0.162 4.008 4.170 -0.001 0.000 0.240 174 I C 2.403 178.440 176.117 -0.133 0.000 1.078 174 I CA 1.583 62.783 61.300 -0.166 0.000 1.343 174 I CB -0.429 37.416 38.000 -0.259 0.000 1.046 174 I HN 0.289 nan 8.210 nan 0.000 0.405 175 I N 0.464 120.994 120.570 -0.066 0.000 2.208 175 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 175 I C 2.622 178.711 176.117 -0.045 0.000 1.097 175 I CA 1.544 62.808 61.300 -0.061 0.000 1.363 175 I CB -0.490 37.473 38.000 -0.061 0.000 1.051 175 I HN 0.304 nan 8.210 nan 0.000 0.413 176 E N 1.597 121.781 120.200 -0.026 0.000 2.038 176 E HA -0.324 4.026 4.350 -0.001 0.000 0.195 176 E C 2.243 178.839 176.600 -0.005 0.000 1.000 176 E CA 1.727 58.119 56.400 -0.013 0.000 0.803 176 E CB -0.028 29.671 29.700 -0.000 0.000 0.750 176 E HN 0.342 nan 8.360 nan 0.000 0.448 177 K N 0.269 120.664 120.400 -0.009 0.000 2.032 177 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 177 K C 2.143 178.752 176.600 0.015 0.000 1.048 177 K CA 1.666 57.955 56.287 0.003 0.000 0.927 177 K CB 0.023 32.522 32.500 -0.002 0.000 0.712 177 K HN 0.097 nan 8.250 nan 0.000 0.441 178 E N 0.011 120.212 120.200 0.002 0.000 2.085 178 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 178 E C 2.054 178.668 176.600 0.023 0.000 0.994 178 E CA 1.733 58.145 56.400 0.019 0.000 0.801 178 E CB -0.294 29.406 29.700 0.001 0.000 0.743 178 E HN 0.424 nan 8.360 nan 0.000 0.453 179 T N 1.465 116.025 114.554 0.012 0.000 2.737 179 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 179 T C 1.885 176.684 174.700 0.165 0.000 1.038 179 T CA 1.083 63.221 62.100 0.063 0.000 1.144 179 T CB -0.031 68.855 68.868 0.028 0.000 0.866 179 T HN 0.120 nan 8.240 nan 0.000 0.434 180 K N 0.920 121.377 120.400 0.094 0.000 2.026 180 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 180 K C 2.454 179.108 176.600 0.090 0.000 1.048 180 K CA 1.304 57.644 56.287 0.089 0.000 0.929 180 K CB -0.138 32.386 32.500 0.040 0.000 0.713 180 K HN 0.477 nan 8.250 nan 0.000 0.439 181 E N -0.026 120.210 120.200 0.060 0.000 2.031 181 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 181 E C 1.960 178.562 176.600 0.003 0.000 0.994 181 E CA 1.377 57.797 56.400 0.034 0.000 0.800 181 E CB -0.292 29.426 29.700 0.030 0.000 0.752 181 E HN 0.298 nan 8.360 nan 0.000 0.447 182 Y N 0.468 120.689 120.300 -0.132 0.000 2.069 182 Y HA -0.286 4.263 4.550 -0.001 0.000 0.278 182 Y C 1.858 177.546 175.900 -0.353 0.000 1.175 182 Y CA 1.836 59.758 58.100 -0.298 0.000 1.134 182 Y CB -0.332 37.828 38.460 -0.499 0.000 0.965 182 Y HN -0.024 nan 8.280 nan 0.000 0.498 183 F N 0.277 120.215 119.950 -0.020 0.000 2.748 183 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 183 F C 2.132 177.956 175.800 0.041 0.000 1.154 183 F CA 0.780 58.715 58.000 -0.109 0.000 1.446 183 F CB -0.247 38.690 39.000 -0.106 0.000 1.112 183 F HN 0.123 nan 8.300 nan 0.000 0.584 184 E N 0.235 120.521 120.200 0.143 0.000 2.097 184 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 184 E C 2.298 178.986 176.600 0.147 0.000 1.000 184 E CA 1.776 58.252 56.400 0.127 0.000 0.804 184 E CB -0.110 29.620 29.700 0.050 0.000 0.740 184 E HN 0.383 nan 8.360 nan 0.000 0.454 185 S N -0.669 115.077 115.700 0.077 0.000 2.474 185 S HA -0.137 4.333 4.470 -0.001 0.000 0.235 185 S C 1.420 176.183 174.600 0.271 0.000 0.997 185 S CA 0.305 58.561 58.200 0.095 0.000 0.949 185 S CB -0.316 62.859 63.200 -0.042 0.000 0.766 185 S HN 0.332 nan 8.310 nan 0.000 0.517 186 W N 2.670 124.016 121.300 0.077 0.000 2.467 186 W HA 0.391 5.051 4.660 -0.001 0.000 0.275 186 W C 1.812 178.494 176.519 0.271 0.000 1.239 186 W CA 0.429 57.856 57.345 0.136 0.000 1.266 186 W CB -1.060 28.422 29.460 0.037 0.000 1.112 186 W HN 0.640 nan 8.180 nan 0.000 0.576 187 G N 0.292 109.377 108.800 0.475 0.000 2.598 187 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.244 187 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.244 187 G C 0.718 175.882 174.900 0.441 0.000 1.302 187 G CA 0.266 45.575 45.100 0.347 0.000 0.903 187 G HN 0.110 nan 8.290 nan 0.000 0.575 188 E N 0.431 120.786 120.200 0.258 0.000 2.285 188 E HA 0.238 4.587 4.350 -0.001 0.000 0.194 188 E C 1.563 178.271 176.600 0.179 0.000 0.997 188 E CA 1.567 58.102 56.400 0.225 0.000 0.845 188 E CB 0.145 29.902 29.700 0.095 0.000 0.782 188 E HN 1.404 nan 8.360 nan 0.000 0.491 189 S N -2.358 113.333 115.700 -0.016 0.000 2.656 189 S HA 0.683 5.152 4.470 -0.001 0.000 0.265 189 S C 0.069 174.159 174.600 -0.850 0.000 1.132 189 S CA -0.321 57.597 58.200 -0.470 0.000 0.819 189 S CB 1.709 64.734 63.200 -0.293 0.000 1.119 189 S HN 0.335 nan 8.310 nan 0.000 0.476 190 G N 0.144 108.214 108.800 -1.217 0.000 2.302 190 G HA2 0.383 4.343 3.960 -0.001 0.000 0.264 190 G HA3 0.383 4.343 3.960 -0.001 0.000 0.264 190 G C -2.186 172.288 174.900 -0.710 0.000 1.335 190 G CA -0.502 44.107 45.100 -0.819 0.000 0.982 190 G HN 0.889 nan 8.290 nan 0.000 0.473 191 E N 0.670 120.702 120.200 -0.279 0.000 2.502 191 E HA 0.366 4.716 4.350 -0.001 0.000 0.261 191 E C -0.766 175.775 176.600 -0.099 0.000 0.974 191 E CA -0.572 55.766 56.400 -0.104 0.000 0.795 191 E CB 1.648 31.296 29.700 -0.086 0.000 1.385 191 E HN 0.390 nan 8.360 nan 0.000 0.400 192 K N 1.375 121.679 120.400 -0.161 0.000 2.350 192 K HA 0.360 4.680 4.320 -0.001 0.000 0.241 192 K C -0.344 176.231 176.600 -0.041 0.000 0.994 192 K CA -1.172 54.935 56.287 -0.300 0.000 0.839 192 K CB 1.570 33.475 32.500 -0.991 0.000 1.244 192 K HN 0.191 nan 8.250 nan 0.000 0.443 193 N N 2.109 120.848 118.700 0.065 0.000 2.415 193 N HA 0.007 4.747 4.740 -0.001 0.000 0.250 193 N C 0.825 176.508 175.510 0.288 0.000 1.127 193 N CA -0.067 53.089 53.050 0.176 0.000 0.945 193 N CB 0.628 39.194 38.487 0.132 0.000 1.196 193 N HN 0.434 nan 8.380 nan 0.000 0.499 194 V N 2.821 122.931 119.914 0.327 0.000 2.407 194 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 194 V C 1.999 178.224 176.094 0.219 0.000 1.055 194 V CA 1.088 63.582 62.300 0.324 0.000 1.049 194 V CB -1.234 30.676 31.823 0.145 0.000 0.662 194 V HN 0.509 nan 8.190 nan 0.000 0.455 195 F N 2.037 122.021 119.950 0.057 0.000 2.134 195 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 195 F C 2.299 178.090 175.800 -0.016 0.000 1.097 195 F CA 1.926 59.915 58.000 -0.019 0.000 1.264 195 F CB -0.433 38.530 39.000 -0.063 0.000 1.001 195 F HN 0.227 nan 8.300 nan 0.000 0.479 196 E N 0.186 120.274 120.200 -0.187 0.000 2.047 196 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 196 E C 2.431 178.930 176.600 -0.169 0.000 0.987 196 E CA 1.050 57.298 56.400 -0.254 0.000 0.799 196 E CB -0.480 29.179 29.700 -0.069 0.000 0.752 196 E HN 0.455 nan 8.360 nan 0.000 0.449 197 A N 1.369 124.186 122.820 -0.006 0.000 1.865 197 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 197 A C 2.222 179.530 177.584 -0.459 0.000 1.191 197 A CA 1.272 53.266 52.037 -0.072 0.000 0.623 197 A CB -0.782 18.314 19.000 0.160 0.000 0.826 197 A HN 0.145 nan 8.150 nan 0.000 0.444 198 L N 0.166 121.209 121.223 -0.300 0.000 2.046 198 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 198 L C 3.098 179.765 176.870 -0.338 0.000 1.077 198 L CA 1.653 56.302 54.840 -0.320 0.000 0.747 198 L CB -0.382 41.601 42.059 -0.127 0.000 0.896 198 L HN 0.655 nan 8.230 nan 0.000 0.432 199 S N -0.758 114.729 115.700 -0.354 0.000 2.383 199 S HA -0.194 4.276 4.470 -0.001 0.000 0.227 199 S C 1.737 176.147 174.600 -0.317 0.000 1.026 199 S CA 1.046 59.033 58.200 -0.355 0.000 0.981 199 S CB -0.317 62.580 63.200 -0.505 0.000 0.818 199 S HN 0.434 nan 8.310 nan 0.000 0.472 200 E N 0.696 120.708 120.200 -0.313 0.000 2.058 200 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 200 E C 2.078 178.478 176.600 -0.333 0.000 0.997 200 E CA 1.437 57.696 56.400 -0.235 0.000 0.801 200 E CB -0.349 29.293 29.700 -0.095 0.000 0.746 200 E HN 0.489 nan 8.360 nan 0.000 0.450 201 L N 1.187 122.029 121.223 -0.635 0.000 2.056 201 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 201 L C 2.074 178.736 176.870 -0.345 0.000 1.078 201 L CA 1.441 55.886 54.840 -0.658 0.000 0.749 201 L CB -0.273 41.205 42.059 -0.968 0.000 0.901 201 L HN 0.101 nan 8.230 nan 0.000 0.433 202 I N -0.522 119.869 120.570 -0.299 0.000 2.226 202 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 202 I C 2.682 178.698 176.117 -0.168 0.000 1.100 202 I CA 1.510 62.692 61.300 -0.197 0.000 1.374 202 I CB -0.966 36.938 38.000 -0.160 0.000 1.057 202 I HN 0.319 nan 8.210 nan 0.000 0.413 203 I N 0.821 121.274 120.570 -0.195 0.000 2.185 203 I HA -0.346 3.824 4.170 -0.001 0.000 0.246 203 I C 2.563 178.596 176.117 -0.141 0.000 1.088 203 I CA 1.565 62.750 61.300 -0.191 0.000 1.347 203 I CB 0.063 37.961 38.000 -0.170 0.000 1.041 203 I HN 0.164 nan 8.210 nan 0.000 0.415 204 L N -0.451 120.709 121.223 -0.106 0.000 2.072 204 L HA -0.179 4.160 4.340 -0.001 0.000 0.205 204 L C 2.701 179.566 176.870 -0.008 0.000 1.079 204 L CA 1.855 56.669 54.840 -0.044 0.000 0.752 204 L CB -1.229 40.819 42.059 -0.019 0.000 0.906 204 L HN 0.398 nan 8.230 nan 0.000 0.436 205 T N -2.348 112.181 114.554 -0.042 0.000 2.857 205 T HA -0.050 4.299 4.350 -0.001 0.000 0.266 205 T C 1.982 176.686 174.700 0.006 0.000 1.048 205 T CA 0.854 62.947 62.100 -0.012 0.000 1.139 205 T CB -0.312 68.517 68.868 -0.064 0.000 0.874 205 T HN 0.275 nan 8.240 nan 0.000 0.455 206 A N 1.747 124.543 122.820 -0.040 0.000 1.858 206 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 206 A C 2.742 180.185 177.584 -0.235 0.000 1.190 206 A CA 1.944 53.939 52.037 -0.070 0.000 0.617 206 A CB -1.250 17.680 19.000 -0.116 0.000 0.827 206 A HN 0.503 nan 8.150 nan 0.000 0.443 207 S N -1.478 114.048 115.700 -0.290 0.000 2.365 207 S HA -0.239 4.231 4.470 -0.001 0.000 0.225 207 S C 1.877 176.396 174.600 -0.136 0.000 1.039 207 S CA 1.717 59.689 58.200 -0.380 0.000 1.033 207 S CB -0.564 62.538 63.200 -0.163 0.000 0.887 207 S HN 0.806 nan 8.310 nan 0.000 0.447 208 H N -0.761 118.241 119.070 -0.114 0.000 2.352 208 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 208 H C 2.145 177.452 175.328 -0.034 0.000 1.097 208 H CA 1.721 57.741 56.048 -0.046 0.000 1.311 208 H CB 0.014 29.764 29.762 -0.019 0.000 1.377 208 H HN 0.422 nan 8.280 nan 0.000 0.504 209 C N -0.366 118.978 119.300 0.073 0.000 2.505 209 C HA 0.032 4.492 4.460 -0.001 0.000 0.279 209 C C 2.604 177.533 174.990 -0.102 0.000 1.316 209 C CA 0.301 59.283 59.018 -0.060 0.000 1.720 209 C CB -0.583 26.932 27.740 -0.374 0.000 2.050 209 C HN 0.503 nan 8.230 nan 0.000 0.493 210 L N -0.657 120.450 121.223 -0.195 0.000 2.298 210 L HA 0.060 4.400 4.340 -0.001 0.000 0.209 210 L C 2.199 179.092 176.870 0.039 0.000 1.084 210 L CA 1.238 55.971 54.840 -0.177 0.000 0.816 210 L CB -0.670 41.206 42.059 -0.305 0.000 0.967 210 L HN 0.514 nan 8.230 nan 0.000 0.460 211 H N -0.488 118.539 119.070 -0.073 0.000 2.516 211 H HA 0.322 4.878 4.556 -0.001 0.000 0.284 211 H C 1.060 176.324 175.328 -0.106 0.000 0.999 211 H CA 0.077 56.062 56.048 -0.104 0.000 1.303 211 H CB 0.638 30.314 29.762 -0.143 0.000 1.452 211 H HN 0.329 nan 8.280 nan 0.000 0.530 212 G N 0.912 109.744 108.800 0.054 0.000 2.434 212 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.671 212 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.671 212 G C 0.410 175.292 174.900 -0.029 0.000 1.280 212 G CA -0.133 44.983 45.100 0.026 0.000 0.975 212 G HN 0.362 nan 8.290 nan 0.000 0.510 213 K N -0.229 120.152 120.400 -0.032 0.000 2.103 213 K HA 0.118 4.437 4.320 -0.001 0.000 0.204 213 K C 1.853 178.371 176.600 -0.137 0.000 1.052 213 K CA 2.157 58.371 56.287 -0.121 0.000 0.945 213 K CB -0.068 32.423 32.500 -0.015 0.000 0.722 213 K HN 0.462 nan 8.250 nan 0.000 0.443 214 E N 1.700 121.846 120.200 -0.089 0.000 2.015 214 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 214 E C 2.049 178.587 176.600 -0.102 0.000 0.991 214 E CA 1.527 57.876 56.400 -0.085 0.000 0.802 214 E CB -0.335 29.322 29.700 -0.072 0.000 0.759 214 E HN 0.241 nan 8.360 nan 0.000 0.447 215 I N 0.802 121.298 120.570 -0.123 0.000 2.264 215 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 215 I C 2.620 178.696 176.117 -0.068 0.000 1.111 215 I CA 0.950 62.168 61.300 -0.136 0.000 1.382 215 I CB -0.258 37.605 38.000 -0.230 0.000 1.060 215 I HN 0.074 nan 8.210 nan 0.000 0.418 216 R N 1.017 121.456 120.500 -0.103 0.000 2.081 216 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 216 R C 2.442 178.675 176.300 -0.111 0.000 1.131 216 R CA 1.947 57.966 56.100 -0.135 0.000 0.960 216 R CB -0.292 29.798 30.300 -0.349 0.000 0.856 216 R HN 0.475 nan 8.270 nan 0.000 0.436 217 S N 0.186 115.816 115.700 -0.118 0.000 2.515 217 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 217 S C 1.447 176.024 174.600 -0.038 0.000 0.987 217 S CA 0.443 58.597 58.200 -0.076 0.000 0.936 217 S CB 0.102 63.258 63.200 -0.073 0.000 0.766 217 S HN 0.294 nan 8.310 nan 0.000 0.528 218 Q N 0.351 120.133 119.800 -0.030 0.000 2.425 218 Q HA 0.268 4.607 4.340 -0.001 0.000 0.204 218 Q C 0.097 176.112 176.000 0.025 0.000 0.933 218 Q CA 0.011 55.810 55.803 -0.005 0.000 0.939 218 Q CB -0.064 28.668 28.738 -0.011 0.000 1.044 218 Q HN 0.438 nan 8.270 nan 0.000 0.513 219 L N 4.085 125.328 121.223 0.034 0.000 2.536 219 L HA 0.038 4.378 4.340 -0.001 0.000 0.282 219 L C 0.196 177.095 176.870 0.048 0.000 1.174 219 L CA 0.461 55.342 54.840 0.069 0.000 0.989 219 L CB -0.886 41.216 42.059 0.071 0.000 1.311 219 L HN 0.241 nan 8.230 nan 0.000 0.455 220 N N 1.036 119.766 118.700 0.049 0.000 2.813 220 N HA 0.117 4.856 4.740 -0.001 0.000 0.320 220 N C 0.740 176.277 175.510 0.046 0.000 1.315 220 N CA -0.705 52.367 53.050 0.036 0.000 0.871 220 N CB 0.441 38.941 38.487 0.023 0.000 1.241 220 N HN 0.220 nan 8.380 nan 0.000 0.602 221 E N 0.060 120.280 120.200 0.034 0.000 2.070 221 E HA -0.224 4.126 4.350 -0.001 0.000 0.197 221 E C 1.096 177.719 176.600 0.038 0.000 1.004 221 E CA 1.861 58.282 56.400 0.035 0.000 0.805 221 E CB -0.056 29.658 29.700 0.023 0.000 0.744 221 E HN 0.574 nan 8.360 nan 0.000 0.451 222 K N -0.318 120.099 120.400 0.028 0.000 2.057 222 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 222 K C 2.182 178.790 176.600 0.014 0.000 1.050 222 K CA 1.372 57.670 56.287 0.018 0.000 0.935 222 K CB -0.077 32.428 32.500 0.008 0.000 0.715 222 K HN 0.070 nan 8.250 nan 0.000 0.439 223 V N 1.428 121.358 119.914 0.026 0.000 2.358 223 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 223 V C 2.389 178.535 176.094 0.086 0.000 1.047 223 V CA 1.953 64.260 62.300 0.012 0.000 1.035 223 V CB -0.697 31.167 31.823 0.069 0.000 0.658 223 V HN 0.330 nan 8.190 nan 0.000 0.452 224 A N -0.198 122.722 122.820 0.167 0.000 1.908 224 A HA -0.338 3.982 4.320 -0.001 0.000 0.218 224 A C 2.192 179.874 177.584 0.162 0.000 1.181 224 A CA 2.381 54.548 52.037 0.217 0.000 0.627 224 A CB -0.576 18.497 19.000 0.122 0.000 0.818 224 A HN 0.559 nan 8.150 nan 0.000 0.445 225 Q N -0.221 119.631 119.800 0.087 0.000 2.167 225 Q HA -0.020 4.320 4.340 -0.001 0.000 0.202 225 Q C 1.777 177.806 176.000 0.048 0.000 0.970 225 Q CA 1.415 57.256 55.803 0.062 0.000 0.855 225 Q CB -0.459 28.302 28.738 0.038 0.000 0.911 225 Q HN 0.678 nan 8.270 nan 0.000 0.438 226 L N -1.039 120.182 121.223 -0.003 0.000 2.027 226 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 226 L C 1.988 178.834 176.870 -0.039 0.000 1.074 226 L CA 1.289 56.085 54.840 -0.073 0.000 0.745 226 L CB -0.543 41.402 42.059 -0.191 0.000 0.898 226 L HN 0.305 nan 8.230 nan 0.000 0.433 227 Y N -0.226 120.117 120.300 0.072 0.000 2.165 227 Y HA -0.304 4.245 4.550 -0.001 0.000 0.286 227 Y C 2.651 178.623 175.900 0.121 0.000 1.155 227 Y CA 0.947 59.109 58.100 0.103 0.000 1.164 227 Y CB -0.384 38.138 38.460 0.103 0.000 0.978 227 Y HN 0.183 nan 8.280 nan 0.000 0.513 228 A N 0.014 122.981 122.820 0.245 0.000 1.969 228 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 228 A C 1.637 179.311 177.584 0.149 0.000 1.169 228 A CA 1.954 54.102 52.037 0.186 0.000 0.635 228 A CB -0.551 18.526 19.000 0.128 0.000 0.810 228 A HN 0.354 nan 8.150 nan 0.000 0.445 229 D N -0.152 120.313 120.400 0.108 0.000 2.219 229 D HA -0.057 4.583 4.640 -0.001 0.000 0.205 229 D C 1.856 178.194 176.300 0.064 0.000 0.970 229 D CA 0.574 54.618 54.000 0.072 0.000 0.851 229 D CB -0.217 40.608 40.800 0.041 0.000 0.943 229 D HN 0.437 nan 8.370 nan 0.000 0.488 230 L N 0.780 122.063 121.223 0.100 0.000 2.005 230 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 230 L C 1.788 178.701 176.870 0.071 0.000 1.072 230 L CA 1.160 56.054 54.840 0.090 0.000 0.744 230 L CB -0.270 41.909 42.059 0.200 0.000 0.895 230 L HN -0.036 nan 8.230 nan 0.000 0.433 231 D N 0.140 120.679 120.400 0.231 0.000 2.149 231 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 231 D C 2.037 178.428 176.300 0.151 0.000 0.990 231 D CA 1.430 55.620 54.000 0.316 0.000 0.839 231 D CB -0.560 40.476 40.800 0.394 0.000 0.948 231 D HN 0.395 nan 8.370 nan 0.000 0.460 232 G N 0.600 109.452 108.800 0.086 0.000 2.499 232 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.221 232 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.221 232 G C 1.661 176.524 174.900 -0.061 0.000 1.109 232 G CA 1.068 46.190 45.100 0.037 0.000 0.749 232 G HN 0.429 nan 8.290 nan 0.000 0.568 233 G N 0.216 108.899 108.800 -0.196 0.000 2.443 233 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.219 233 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.219 233 G C 0.649 175.256 174.900 -0.488 0.000 1.131 233 G CA -0.254 44.593 45.100 -0.422 0.000 0.775 233 G HN 0.383 nan 8.290 nan 0.000 0.547 234 F N 2.725 122.600 119.950 -0.125 0.000 2.666 234 F HA 0.312 4.839 4.527 -0.001 0.000 0.362 234 F C 0.899 176.615 175.800 -0.140 0.000 1.190 234 F CA -0.626 57.292 58.000 -0.136 0.000 1.328 234 F CB 0.051 38.962 39.000 -0.149 0.000 1.682 234 F HN -0.004 nan 8.300 nan 0.000 0.623 235 S N -1.889 113.771 115.700 -0.067 0.000 2.537 235 S HA 0.287 4.756 4.470 -0.001 0.000 0.301 235 S C 0.824 175.337 174.600 -0.144 0.000 1.092 235 S CA -0.807 57.227 58.200 -0.277 0.000 1.048 235 S CB 0.926 63.919 63.200 -0.345 0.000 1.053 235 S HN 0.590 nan 8.310 nan 0.000 0.501 236 H N 2.565 121.725 119.070 0.151 0.000 2.266 236 H HA -0.234 4.321 4.556 -0.001 0.000 0.286 236 H C 2.174 177.632 175.328 0.216 0.000 1.102 236 H CA 1.968 58.117 56.048 0.169 0.000 1.182 236 H CB -1.369 28.472 29.762 0.132 0.000 1.345 236 H HN 0.774 nan 8.280 nan 0.000 0.485 237 A N 1.209 124.203 122.820 0.289 0.000 1.917 237 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 237 A C 2.678 180.429 177.584 0.279 0.000 1.182 237 A CA 2.450 54.653 52.037 0.276 0.000 0.633 237 A CB -1.374 17.783 19.000 0.261 0.000 0.819 237 A HN 0.721 nan 8.150 nan 0.000 0.448 238 A N -2.586 120.365 122.820 0.218 0.000 2.014 238 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 238 A C 1.890 179.535 177.584 0.101 0.000 1.163 238 A CA 1.296 53.391 52.037 0.096 0.000 0.652 238 A CB -0.630 18.243 19.000 -0.212 0.000 0.808 238 A HN 0.814 nan 8.150 nan 0.000 0.449 239 W N 0.395 121.695 121.300 0.000 0.000 2.453 239 W HA 0.062 4.722 4.660 -0.001 0.000 0.289 239 W C 1.636 178.177 176.519 0.036 0.000 1.215 239 W CA 1.309 58.661 57.345 0.012 0.000 1.297 239 W CB -0.132 29.353 29.460 0.042 0.000 1.113 239 W HN 0.226 nan 8.180 nan 0.000 0.551 240 L N 0.051 121.372 121.223 0.164 0.000 1.960 240 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 240 L C 1.155 177.997 176.870 -0.048 0.000 1.090 240 L CA 0.506 55.361 54.840 0.026 0.000 0.759 240 L CB -1.483 40.674 42.059 0.163 0.000 0.892 240 L HN -0.305 nan 8.230 nan 0.000 0.436 241 L N 0.452 121.685 121.223 0.015 0.000 2.483 241 L HA 0.092 4.432 4.340 -0.001 0.000 0.276 241 L C -2.014 174.793 176.870 -0.105 0.000 1.213 241 L CA -1.682 53.119 54.840 -0.066 0.000 0.843 241 L CB -0.422 41.583 42.059 -0.089 0.000 1.107 241 L HN -0.031 nan 8.230 nan 0.000 0.487 242 P HA 0.012 nan 4.420 nan 0.000 0.269 242 P C 0.656 177.770 177.300 -0.309 0.000 1.215 242 P CA -0.074 62.830 63.100 -0.326 0.000 0.780 242 P CB 0.662 32.025 31.700 -0.563 0.000 0.898 243 G N 1.405 110.142 108.800 -0.106 0.000 2.559 243 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 243 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 243 G C 0.774 175.753 174.900 0.132 0.000 1.126 243 G CA -0.203 44.936 45.100 0.065 0.000 0.778 243 G HN 0.732 nan 8.290 nan 0.000 0.543 244 W N 0.072 121.433 121.300 0.102 0.000 3.180 244 W HA 0.457 5.117 4.660 -0.001 0.000 0.254 244 W C -0.425 176.120 176.519 0.042 0.000 1.318 244 W CA -0.763 56.619 57.345 0.062 0.000 1.608 244 W CB -0.738 28.738 29.460 0.026 0.000 1.124 244 W HN -0.106 nan 8.180 nan 0.000 0.694 245 L N 3.787 124.875 121.223 -0.225 0.000 2.326 245 L HA 0.221 4.561 4.340 -0.001 0.000 0.278 245 L C -1.602 175.144 176.870 -0.207 0.000 1.092 245 L CA -1.730 52.939 54.840 -0.284 0.000 0.810 245 L CB 0.978 42.709 42.059 -0.545 0.000 1.153 245 L HN -0.352 nan 8.230 nan 0.000 0.439 246 P HA 0.223 nan 4.420 nan 0.000 0.214 246 P C -0.683 176.499 177.300 -0.196 0.000 1.849 246 P CA -0.211 62.827 63.100 -0.104 0.000 1.022 246 P CB -0.097 31.592 31.700 -0.019 0.000 1.912 247 L N 1.847 122.818 121.223 -0.420 0.000 2.436 247 L HA 0.216 4.555 4.340 -0.001 0.000 0.265 247 L C -0.914 175.854 176.870 -0.169 0.000 1.168 247 L CA -1.920 52.687 54.840 -0.390 0.000 0.815 247 L CB 0.291 41.923 42.059 -0.710 0.000 1.109 247 L HN -0.053 nan 8.230 nan 0.000 0.462 248 P HA -0.147 nan 4.420 nan 0.000 0.216 248 P C 1.576 178.907 177.300 0.051 0.000 1.150 248 P CA 1.277 64.375 63.100 -0.004 0.000 0.837 248 P CB 0.211 31.912 31.700 0.003 0.000 0.786 249 S N -1.563 114.190 115.700 0.088 0.000 2.387 249 S HA -0.129 4.341 4.470 -0.001 0.000 0.226 249 S C 1.752 176.505 174.600 0.255 0.000 1.026 249 S CA 0.925 59.223 58.200 0.163 0.000 0.972 249 S CB -1.595 61.713 63.200 0.180 0.000 0.814 249 S HN -0.058 nan 8.310 nan 0.000 0.477 250 F N 2.567 122.488 119.950 -0.047 0.000 2.126 250 F HA 0.051 4.578 4.527 -0.001 0.000 0.299 250 F C 2.661 178.437 175.800 -0.039 0.000 1.096 250 F CA 0.480 58.446 58.000 -0.058 0.000 1.255 250 F CB -0.833 38.131 39.000 -0.060 0.000 0.997 250 F HN 0.149 nan 8.300 nan 0.000 0.479 251 R N -0.094 120.514 120.500 0.180 0.000 2.070 251 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 251 R C 2.308 178.648 176.300 0.066 0.000 1.138 251 R CA 1.429 57.586 56.100 0.095 0.000 0.936 251 R CB -0.550 29.788 30.300 0.064 0.000 0.839 251 R HN 0.139 nan 8.270 nan 0.000 0.429 252 R N 0.399 120.937 120.500 0.064 0.000 2.113 252 R HA -0.202 4.138 4.340 -0.001 0.000 0.244 252 R C 2.456 178.774 176.300 0.031 0.000 1.142 252 R CA 1.977 58.104 56.100 0.045 0.000 0.953 252 R CB -0.309 30.021 30.300 0.050 0.000 0.860 252 R HN 0.174 nan 8.270 nan 0.000 0.438 253 R N 0.411 120.924 120.500 0.021 0.000 2.073 253 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 253 R C 1.165 177.461 176.300 -0.007 0.000 1.134 253 R CA 2.131 58.216 56.100 -0.024 0.000 0.952 253 R CB -0.176 30.058 30.300 -0.110 0.000 0.850 253 R HN 0.176 nan 8.270 nan 0.000 0.433 254 D N -0.065 120.337 120.400 0.003 0.000 2.144 254 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 254 D C 1.975 178.311 176.300 0.059 0.000 0.984 254 D CA 1.005 55.022 54.000 0.029 0.000 0.834 254 D CB -0.183 40.635 40.800 0.029 0.000 0.955 254 D HN 0.234 nan 8.370 nan 0.000 0.465 255 R N 0.390 120.912 120.500 0.038 0.000 2.062 255 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 255 R C 2.120 178.422 176.300 0.003 0.000 1.136 255 R CA 1.435 57.549 56.100 0.022 0.000 0.948 255 R CB -0.214 30.097 30.300 0.018 0.000 0.845 255 R HN 0.120 nan 8.270 nan 0.000 0.430 256 A N -0.289 122.530 122.820 -0.000 0.000 2.019 256 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 256 A C 1.862 179.413 177.584 -0.055 0.000 1.164 256 A CA 1.800 53.814 52.037 -0.038 0.000 0.644 256 A CB -0.762 18.221 19.000 -0.029 0.000 0.805 256 A HN 0.583 nan 8.150 nan 0.000 0.449 257 H N -0.303 118.709 119.070 -0.097 0.000 2.321 257 H HA -0.033 4.523 4.556 -0.001 0.000 0.300 257 H C 2.211 177.460 175.328 -0.131 0.000 1.087 257 H CA 2.091 58.070 56.048 -0.115 0.000 1.319 257 H CB -0.138 29.573 29.762 -0.085 0.000 1.379 257 H HN 0.402 nan 8.280 nan 0.000 0.501 258 R N 0.020 120.432 120.500 -0.147 0.000 2.115 258 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 258 R C 2.200 178.390 176.300 -0.183 0.000 1.111 258 R CA 1.590 57.586 56.100 -0.172 0.000 0.976 258 R CB 0.059 30.338 30.300 -0.035 0.000 0.870 258 R HN 0.586 nan 8.270 nan 0.000 0.445 259 E N 0.017 120.127 120.200 -0.149 0.000 2.158 259 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 259 E C 1.941 178.433 176.600 -0.180 0.000 0.982 259 E CA 0.746 57.070 56.400 -0.128 0.000 0.823 259 E CB 0.068 29.715 29.700 -0.089 0.000 0.766 259 E HN 0.320 nan 8.360 nan 0.000 0.468 260 I N 1.274 121.678 120.570 -0.277 0.000 2.286 260 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 260 I C 2.358 178.202 176.117 -0.455 0.000 1.104 260 I CA 0.889 61.975 61.300 -0.357 0.000 1.397 260 I CB -0.018 37.671 38.000 -0.517 0.000 1.072 260 I HN -0.039 nan 8.210 nan 0.000 0.417 261 K N 0.312 120.347 120.400 -0.607 0.000 2.103 261 K HA -0.275 4.045 4.320 -0.001 0.000 0.207 261 K C 1.666 177.735 176.600 -0.885 0.000 1.048 261 K CA 1.973 57.765 56.287 -0.825 0.000 0.930 261 K CB -0.465 31.540 32.500 -0.825 0.000 0.716 261 K HN 0.339 nan 8.250 nan 0.000 0.444 262 D N 0.773 120.928 120.400 -0.408 0.000 2.097 262 D HA -0.102 4.538 4.640 -0.001 0.000 0.195 262 D C 1.929 178.222 176.300 -0.011 0.000 0.989 262 D CA 0.960 54.901 54.000 -0.098 0.000 0.827 262 D CB -0.004 40.790 40.800 -0.011 0.000 0.966 262 D HN 0.101 nan 8.370 nan 0.000 0.456 263 I N -0.416 120.152 120.570 -0.002 0.000 2.208 263 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 263 I C 1.692 177.878 176.117 0.115 0.000 1.097 263 I CA 0.702 62.048 61.300 0.077 0.000 1.363 263 I CB -0.251 37.817 38.000 0.113 0.000 1.051 263 I HN 0.055 nan 8.210 nan 0.000 0.413 264 F N -0.125 119.704 119.950 -0.203 0.000 2.325 264 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 264 F C 2.246 178.004 175.800 -0.069 0.000 1.090 264 F CA 0.927 58.818 58.000 -0.183 0.000 1.392 264 F CB -0.961 37.873 39.000 -0.276 0.000 1.053 264 F HN 0.052 nan 8.300 nan 0.000 0.521 265 Y N 1.107 121.483 120.300 0.127 0.000 2.089 265 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 265 Y C 2.510 178.423 175.900 0.022 0.000 1.139 265 Y CA 1.227 59.360 58.100 0.055 0.000 1.123 265 Y CB -0.423 38.055 38.460 0.030 0.000 0.980 265 Y HN -0.027 nan 8.280 nan 0.000 0.493 266 K N 0.398 120.912 120.400 0.191 0.000 2.147 266 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 266 K C 2.190 178.813 176.600 0.039 0.000 1.049 266 K CA 1.221 57.562 56.287 0.090 0.000 0.936 266 K CB -0.555 31.982 32.500 0.063 0.000 0.722 266 K HN 0.244 nan 8.250 nan 0.000 0.446 267 A N 2.136 124.961 122.820 0.009 0.000 1.898 267 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 267 A C 2.234 179.790 177.584 -0.046 0.000 1.181 267 A CA 1.035 53.035 52.037 -0.061 0.000 0.620 267 A CB -0.541 18.354 19.000 -0.175 0.000 0.819 267 A HN 0.248 nan 8.150 nan 0.000 0.442 268 I N -0.726 119.840 120.570 -0.006 0.000 2.179 268 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 268 I C 2.820 178.951 176.117 0.023 0.000 1.088 268 I CA 1.686 62.997 61.300 0.018 0.000 1.357 268 I CB -0.406 37.643 38.000 0.082 0.000 1.051 268 I HN 0.420 nan 8.210 nan 0.000 0.409 269 Q N 0.458 120.281 119.800 0.039 0.000 2.135 269 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 269 Q C 2.245 178.250 176.000 0.009 0.000 0.981 269 Q CA 1.466 57.283 55.803 0.024 0.000 0.856 269 Q CB 0.029 28.783 28.738 0.027 0.000 0.902 269 Q HN 0.390 nan 8.270 nan 0.000 0.425 270 K N 0.073 120.475 120.400 0.003 0.000 2.057 270 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 270 K C 2.127 178.721 176.600 -0.009 0.000 1.050 270 K CA 1.043 57.327 56.287 -0.006 0.000 0.935 270 K CB -0.085 32.407 32.500 -0.012 0.000 0.715 270 K HN 0.072 nan 8.250 nan 0.000 0.439 271 R N 0.993 121.484 120.500 -0.015 0.000 2.090 271 R HA -0.074 4.265 4.340 -0.001 0.000 0.228 271 R C 2.205 178.501 176.300 -0.007 0.000 1.110 271 R CA 1.069 57.160 56.100 -0.015 0.000 0.973 271 R CB -0.023 30.263 30.300 -0.024 0.000 0.869 271 R HN -0.020 nan 8.270 nan 0.000 0.440 272 R N 0.205 120.704 120.500 -0.002 0.000 2.139 272 R HA -0.186 4.154 4.340 -0.001 0.000 0.243 272 R C 2.122 178.423 176.300 0.001 0.000 1.145 272 R CA 2.080 58.182 56.100 0.003 0.000 0.976 272 R CB 0.016 30.321 30.300 0.008 0.000 0.866 272 R HN 0.373 nan 8.270 nan 0.000 0.449 273 Q N -0.240 119.560 119.800 0.000 0.000 1.911 273 Q HA -0.003 4.337 4.340 -0.001 0.000 0.202 273 Q C 0.481 176.480 176.000 -0.001 0.000 0.976 273 Q CA 0.958 56.761 55.803 -0.000 0.000 0.845 273 Q CB -0.042 28.695 28.738 -0.001 0.000 0.903 273 Q HN 0.276 nan 8.270 nan 0.000 0.437 274 S N 0.447 116.145 115.700 -0.003 0.000 2.561 274 S HA -0.130 4.340 4.470 -0.001 0.000 0.294 274 S C 0.605 175.204 174.600 -0.002 0.000 1.294 274 S CA -0.082 58.117 58.200 -0.003 0.000 1.055 274 S CB 0.967 64.165 63.200 -0.004 0.000 0.819 274 S HN 0.284 nan 8.310 nan 0.000 0.503 275 Q N 1.404 121.203 119.800 -0.001 0.000 2.408 275 Q HA 0.170 4.510 4.340 -0.001 0.000 0.205 275 Q C 0.501 176.501 176.000 0.001 0.000 0.919 275 Q CA 0.374 56.177 55.803 -0.000 0.000 0.932 275 Q CB -0.224 28.514 28.738 0.000 0.000 1.058 275 Q HN 0.941 nan 8.270 nan 0.000 0.517 276 E N 1.330 121.530 120.200 0.000 0.000 2.820 276 E HA -0.129 4.220 4.350 -0.001 0.000 0.251 276 E C -0.766 175.835 176.600 0.002 0.000 0.944 276 E CA 0.401 56.801 56.400 0.002 0.000 0.955 276 E CB 0.348 30.049 29.700 0.002 0.000 0.904 276 E HN 0.018 nan 8.360 nan 0.000 0.513 277 K N 5.966 126.368 120.400 0.004 0.000 2.250 277 K HA 0.250 4.570 4.320 -0.001 0.000 0.280 277 K C -0.411 176.194 176.600 0.008 0.000 1.098 277 K CA -0.229 56.061 56.287 0.005 0.000 0.916 277 K CB 0.446 32.949 32.500 0.004 0.000 1.209 277 K HN 0.476 nan 8.250 nan 0.000 0.461 278 I N 1.841 122.416 120.570 0.007 0.000 2.359 278 I HA 0.097 4.267 4.170 -0.001 0.000 0.294 278 I C -0.006 176.120 176.117 0.015 0.000 0.987 278 I CA -0.709 60.597 61.300 0.010 0.000 1.225 278 I CB 1.330 39.332 38.000 0.003 0.000 1.366 278 I HN 0.407 nan 8.210 nan 0.000 0.466 279 D N 6.089 126.509 120.400 0.034 0.000 2.499 279 D HA 0.212 4.852 4.640 -0.001 0.000 0.225 279 D C -0.674 175.649 176.300 0.039 0.000 1.124 279 D CA -0.255 53.797 54.000 0.088 0.000 0.938 279 D CB 0.366 41.241 40.800 0.125 0.000 1.014 279 D HN 0.588 nan 8.370 nan 0.000 0.517 280 D N 0.887 121.209 120.400 -0.130 0.000 2.784 280 D HA 0.222 4.862 4.640 -0.001 0.000 0.256 280 D C 1.167 177.174 176.300 -0.489 0.000 1.129 280 D CA -0.646 53.078 54.000 -0.461 0.000 1.102 280 D CB 0.121 40.808 40.800 -0.188 0.000 1.330 280 D HN 0.150 nan 8.370 nan 0.000 0.626 281 I N -0.559 119.791 120.570 -0.366 0.000 2.406 281 I HA -0.056 4.114 4.170 -0.001 0.000 0.249 281 I C 2.185 178.259 176.117 -0.072 0.000 1.122 281 I CA 0.353 61.550 61.300 -0.172 0.000 1.431 281 I CB -0.128 37.813 38.000 -0.098 0.000 1.087 281 I HN 0.256 nan 8.210 nan 0.000 0.424 282 L N 0.606 121.793 121.223 -0.059 0.000 2.013 282 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 282 L C 2.420 179.274 176.870 -0.028 0.000 1.073 282 L CA 2.005 56.825 54.840 -0.034 0.000 0.753 282 L CB -0.749 41.285 42.059 -0.041 0.000 0.890 282 L HN 0.211 nan 8.230 nan 0.000 0.432 283 Q N -1.234 118.546 119.800 -0.034 0.000 2.167 283 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 283 Q C 2.063 178.062 176.000 -0.002 0.000 0.970 283 Q CA 2.137 57.931 55.803 -0.014 0.000 0.855 283 Q CB -0.313 28.420 28.738 -0.008 0.000 0.911 283 Q HN 0.558 nan 8.270 nan 0.000 0.438 284 T N 0.582 115.139 114.554 0.005 0.000 2.720 284 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 284 T C 1.576 176.272 174.700 -0.007 0.000 1.037 284 T CA 1.409 63.520 62.100 0.019 0.000 1.144 284 T CB -0.215 68.685 68.868 0.053 0.000 0.864 284 T HN 0.233 nan 8.240 nan 0.000 0.444 285 L N 0.289 121.505 121.223 -0.012 0.000 2.005 285 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 285 L C 2.439 179.300 176.870 -0.014 0.000 1.072 285 L CA 1.133 55.962 54.840 -0.018 0.000 0.744 285 L CB -0.671 41.385 42.059 -0.006 0.000 0.895 285 L HN 0.234 nan 8.230 nan 0.000 0.433 286 L N -0.325 120.895 121.223 -0.004 0.000 2.187 286 L HA -0.222 4.117 4.340 -0.001 0.000 0.213 286 L C 1.385 178.255 176.870 -0.001 0.000 1.100 286 L CA 0.932 55.773 54.840 0.002 0.000 0.765 286 L CB -0.533 41.528 42.059 0.003 0.000 0.904 286 L HN 0.296 nan 8.230 nan 0.000 0.437 287 D N -0.162 120.234 120.400 -0.006 0.000 2.349 287 D HA 0.213 4.853 4.640 -0.001 0.000 0.214 287 D C 0.859 177.148 176.300 -0.018 0.000 1.063 287 D CA 0.247 54.243 54.000 -0.007 0.000 0.847 287 D CB 0.283 41.081 40.800 -0.004 0.000 0.933 287 D HN 0.242 nan 8.370 nan 0.000 0.513 288 A N -0.117 122.682 122.820 -0.034 0.000 2.257 288 A HA 0.650 4.969 4.320 -0.001 0.000 0.289 288 A C 0.211 177.749 177.584 -0.076 0.000 1.095 288 A CA -0.207 51.791 52.037 -0.064 0.000 0.836 288 A CB 1.227 20.170 19.000 -0.095 0.000 1.111 288 A HN 0.000 nan 8.150 nan 0.000 0.497 289 T N -0.369 114.122 114.554 -0.104 0.000 3.291 289 T HA 0.495 4.845 4.350 -0.001 0.000 0.344 289 T C -1.263 173.400 174.700 -0.061 0.000 1.293 289 T CA -0.384 61.684 62.100 -0.055 0.000 1.108 289 T CB 0.059 68.933 68.868 0.008 0.000 1.231 289 T HN 0.415 nan 8.240 nan 0.000 0.474 290 Y N 2.367 122.679 120.300 0.020 0.000 2.279 290 Y HA 0.267 4.817 4.550 -0.001 0.000 0.350 290 Y C 2.084 177.993 175.900 0.015 0.000 1.288 290 Y CA -0.097 58.015 58.100 0.020 0.000 1.547 290 Y CB 0.544 39.020 38.460 0.026 0.000 1.381 290 Y HN 0.651 nan 8.280 nan 0.000 0.630 291 K N 0.119 120.638 120.400 0.199 0.000 2.074 291 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 291 K C 1.434 178.090 176.600 0.093 0.000 1.048 291 K CA 1.858 58.211 56.287 0.109 0.000 0.926 291 K CB -0.242 32.307 32.500 0.082 0.000 0.713 291 K HN 0.636 nan 8.250 nan 0.000 0.444 292 D N -0.549 119.911 120.400 0.101 0.000 3.111 292 D HA -0.265 4.374 4.640 -0.001 0.000 0.190 292 D C 1.432 177.776 176.300 0.074 0.000 1.141 292 D CA 2.176 56.219 54.000 0.073 0.000 0.888 292 D CB -0.413 40.437 40.800 0.083 0.000 0.905 292 D HN 0.519 nan 8.370 nan 0.000 0.497 293 G N -0.412 108.447 108.800 0.099 0.000 2.195 293 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.246 293 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.246 293 G C 0.453 175.410 174.900 0.095 0.000 0.984 293 G CA 0.409 45.555 45.100 0.077 0.000 0.633 293 G HN 0.562 nan 8.290 nan 0.000 0.525 294 R N 1.897 122.483 120.500 0.143 0.000 2.389 294 R HA 0.422 4.762 4.340 -0.001 0.000 0.295 294 R C -1.940 174.485 176.300 0.209 0.000 1.075 294 R CA -1.164 55.033 56.100 0.161 0.000 1.005 294 R CB 0.819 31.208 30.300 0.149 0.000 0.987 294 R HN 0.204 nan 8.270 nan 0.000 0.452 295 P HA 0.067 nan 4.420 nan 0.000 0.276 295 P C -0.548 176.834 177.300 0.135 0.000 1.261 295 P CA -0.311 62.844 63.100 0.092 0.000 0.800 295 P CB 0.734 32.468 31.700 0.055 0.000 1.066 296 L N 0.901 122.173 121.223 0.081 0.000 2.367 296 L HA 0.179 4.518 4.340 -0.001 0.000 0.275 296 L C 1.504 178.438 176.870 0.107 0.000 1.129 296 L CA -0.268 54.640 54.840 0.114 0.000 0.839 296 L CB 0.284 42.369 42.059 0.044 0.000 1.133 296 L HN 0.481 nan 8.230 nan 0.000 0.453 297 T N -1.815 112.814 114.554 0.126 0.000 2.900 297 T HA 0.006 4.356 4.350 -0.001 0.000 0.307 297 T C 0.855 175.617 174.700 0.105 0.000 1.065 297 T CA -0.722 61.436 62.100 0.096 0.000 1.105 297 T CB 0.881 69.803 68.868 0.090 0.000 0.979 297 T HN 0.541 nan 8.240 nan 0.000 0.544 298 D N 0.881 121.335 120.400 0.091 0.000 2.149 298 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 298 D C 1.623 178.065 176.300 0.237 0.000 1.001 298 D CA 1.691 55.777 54.000 0.144 0.000 0.849 298 D CB -0.405 40.454 40.800 0.099 0.000 0.939 298 D HN 0.848 nan 8.370 nan 0.000 0.449 299 D N -0.186 120.347 120.400 0.222 0.000 2.178 299 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 299 D C 1.768 178.176 176.300 0.180 0.000 0.974 299 D CA 0.830 54.988 54.000 0.263 0.000 0.841 299 D CB 0.138 41.063 40.800 0.208 0.000 0.953 299 D HN 0.284 nan 8.370 nan 0.000 0.478 300 E N -0.634 119.659 120.200 0.155 0.000 2.046 300 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 300 E C 2.293 178.965 176.600 0.120 0.000 0.982 300 E CA 0.765 57.251 56.400 0.144 0.000 0.800 300 E CB 0.147 29.945 29.700 0.164 0.000 0.756 300 E HN 0.134 nan 8.360 nan 0.000 0.449 301 V N 1.737 121.720 119.914 0.115 0.000 2.233 301 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 301 V C 2.421 178.582 176.094 0.113 0.000 1.050 301 V CA 2.015 64.374 62.300 0.097 0.000 1.010 301 V CB -0.931 30.948 31.823 0.093 0.000 0.637 301 V HN 0.336 nan 8.190 nan 0.000 0.444 302 A N 0.454 123.357 122.820 0.138 0.000 1.986 302 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 302 A C 2.356 179.921 177.584 -0.032 0.000 1.171 302 A CA 2.158 54.252 52.037 0.096 0.000 0.640 302 A CB -1.206 17.783 19.000 -0.019 0.000 0.811 302 A HN 0.580 nan 8.150 nan 0.000 0.451 303 G N 0.268 109.089 108.800 0.036 0.000 2.414 303 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.215 303 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.215 303 G C 1.637 176.550 174.900 0.021 0.000 1.188 303 G CA 1.228 46.363 45.100 0.058 0.000 0.783 303 G HN 0.624 nan 8.290 nan 0.000 0.537 304 M N -0.084 119.536 119.600 0.033 0.000 2.296 304 M HA 0.221 4.700 4.480 -0.001 0.000 0.265 304 M C 2.379 178.671 176.300 -0.013 0.000 1.064 304 M CA 1.091 56.386 55.300 -0.008 0.000 1.109 304 M CB -0.695 31.926 32.600 0.034 0.000 1.396 304 M HN 0.100 nan 8.290 nan 0.000 0.430 305 L N 0.775 122.030 121.223 0.053 0.000 2.141 305 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 305 L C 2.520 179.496 176.870 0.177 0.000 1.094 305 L CA 1.026 55.957 54.840 0.151 0.000 0.763 305 L CB -0.540 41.674 42.059 0.259 0.000 0.908 305 L HN 0.295 nan 8.230 nan 0.000 0.437 306 I N -0.230 120.328 120.570 -0.020 0.000 2.133 306 I HA -0.200 3.969 4.170 -0.001 0.000 0.238 306 I C 2.676 178.725 176.117 -0.114 0.000 1.074 306 I CA 1.525 62.822 61.300 -0.004 0.000 1.342 306 I CB -0.945 37.042 38.000 -0.021 0.000 1.053 306 I HN 0.232 nan 8.210 nan 0.000 0.404 307 G N 0.945 109.439 108.800 -0.509 0.000 2.507 307 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.221 307 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.221 307 G C 1.739 176.372 174.900 -0.444 0.000 1.119 307 G CA 0.732 45.145 45.100 -1.145 0.000 0.751 307 G HN 0.273 nan 8.290 nan 0.000 0.574 308 L N -0.720 120.397 121.223 -0.176 0.000 2.056 308 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 308 L C 2.711 179.546 176.870 -0.059 0.000 1.078 308 L CA 0.793 55.588 54.840 -0.075 0.000 0.749 308 L CB -0.241 41.814 42.059 -0.007 0.000 0.901 308 L HN 0.294 nan 8.230 nan 0.000 0.433 309 L N -0.833 120.393 121.223 0.004 0.000 2.131 309 L HA -0.121 4.218 4.340 -0.001 0.000 0.206 309 L C 2.276 179.120 176.870 -0.044 0.000 1.087 309 L CA 1.240 56.027 54.840 -0.089 0.000 0.767 309 L CB -0.085 41.892 42.059 -0.136 0.000 0.917 309 L HN 0.086 nan 8.230 nan 0.000 0.441 310 L N -0.526 120.735 121.223 0.064 0.000 2.046 310 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 310 L C 2.700 179.720 176.870 0.249 0.000 1.077 310 L CA 1.166 56.157 54.840 0.251 0.000 0.747 310 L CB -0.971 41.346 42.059 0.430 0.000 0.896 310 L HN 0.398 nan 8.230 nan 0.000 0.432 311 A N 0.402 123.291 122.820 0.116 0.000 1.841 311 A HA -0.100 4.220 4.320 -0.001 0.000 0.214 311 A C 2.295 179.959 177.584 0.133 0.000 1.195 311 A CA 1.630 53.736 52.037 0.115 0.000 0.611 311 A CB -1.249 17.792 19.000 0.068 0.000 0.835 311 A HN 0.417 nan 8.150 nan 0.000 0.443 312 G N -1.620 107.233 108.800 0.088 0.000 2.679 312 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.212 312 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.212 312 G C 1.465 176.434 174.900 0.116 0.000 1.137 312 G CA 0.889 46.072 45.100 0.137 0.000 0.787 312 G HN 0.513 nan 8.290 nan 0.000 0.534 313 Q N -0.484 119.349 119.800 0.055 0.000 2.389 313 Q HA -0.003 4.336 4.340 -0.001 0.000 0.198 313 Q C 2.117 178.104 176.000 -0.022 0.000 0.967 313 Q CA 0.018 55.796 55.803 -0.041 0.000 0.863 313 Q CB -0.156 28.481 28.738 -0.168 0.000 0.987 313 Q HN 0.549 nan 8.270 nan 0.000 0.557 314 H N 0.478 119.581 119.070 0.056 0.000 2.352 314 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 314 H C 2.224 177.618 175.328 0.111 0.000 1.097 314 H CA 2.197 58.300 56.048 0.091 0.000 1.311 314 H CB -0.183 29.622 29.762 0.071 0.000 1.377 314 H HN 0.481 nan 8.280 nan 0.000 0.504 315 T N -1.504 113.181 114.554 0.219 0.000 2.777 315 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 315 T C 2.332 177.116 174.700 0.140 0.000 1.040 315 T CA 1.415 63.613 62.100 0.164 0.000 1.141 315 T CB -0.355 68.602 68.868 0.149 0.000 0.868 315 T HN 0.147 nan 8.240 nan 0.000 0.444 316 S N 2.038 117.812 115.700 0.123 0.000 2.377 316 S HA -0.040 4.430 4.470 -0.001 0.000 0.223 316 S C 2.586 177.241 174.600 0.092 0.000 1.030 316 S CA 1.060 59.312 58.200 0.087 0.000 0.970 316 S CB -0.469 62.761 63.200 0.049 0.000 0.830 316 S HN 0.838 nan 8.310 nan 0.000 0.473 317 S N 1.854 117.607 115.700 0.087 0.000 2.356 317 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 317 S C 1.951 176.689 174.600 0.229 0.000 1.032 317 S CA 1.654 59.917 58.200 0.106 0.000 1.005 317 S CB -1.287 61.937 63.200 0.041 0.000 0.867 317 S HN 0.401 nan 8.310 nan 0.000 0.449 318 T N 2.347 117.057 114.554 0.261 0.000 2.684 318 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 318 T C 2.006 176.830 174.700 0.207 0.000 1.036 318 T CA 2.061 64.270 62.100 0.182 0.000 1.148 318 T CB -1.001 67.996 68.868 0.214 0.000 0.863 318 T HN 0.637 nan 8.240 nan 0.000 0.436 319 T N 1.609 116.295 114.554 0.219 0.000 2.746 319 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 319 T C 2.379 177.210 174.700 0.219 0.000 1.039 319 T CA 1.401 63.634 62.100 0.221 0.000 1.142 319 T CB -0.353 68.589 68.868 0.123 0.000 0.866 319 T HN 0.317 nan 8.240 nan 0.000 0.444 320 S N 1.471 117.309 115.700 0.230 0.000 2.402 320 S HA 0.071 4.540 4.470 -0.001 0.000 0.229 320 S C 2.572 177.398 174.600 0.376 0.000 1.021 320 S CA 0.736 59.185 58.200 0.414 0.000 0.974 320 S CB -0.479 62.923 63.200 0.337 0.000 0.800 320 S HN 0.588 nan 8.310 nan 0.000 0.484 321 A N 1.005 123.931 122.820 0.177 0.000 1.858 321 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 321 A C 1.860 179.409 177.584 -0.058 0.000 1.190 321 A CA 1.200 53.259 52.037 0.035 0.000 0.617 321 A CB -1.069 17.887 19.000 -0.073 0.000 0.827 321 A HN 0.664 nan 8.150 nan 0.000 0.443 322 W N -0.820 120.460 121.300 -0.033 0.000 2.381 322 W HA -0.090 4.569 4.660 -0.001 0.000 0.301 322 W C 2.497 178.834 176.519 -0.303 0.000 1.205 322 W CA 1.234 58.438 57.345 -0.235 0.000 1.285 322 W CB -0.335 28.979 29.460 -0.243 0.000 1.133 322 W HN 0.394 nan 8.180 nan 0.000 0.521 323 M N 0.943 120.592 119.600 0.081 0.000 2.089 323 M HA -0.157 4.322 4.480 -0.001 0.000 0.257 323 M C 2.270 178.275 176.300 -0.491 0.000 1.071 323 M CA 2.656 57.861 55.300 -0.158 0.000 1.096 323 M CB -0.965 31.410 32.600 -0.376 0.000 1.330 323 M HN 0.053 nan 8.290 nan 0.000 0.403 324 G N -0.477 107.994 108.800 -0.549 0.000 2.529 324 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 324 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 324 G C 1.217 175.812 174.900 -0.508 0.000 1.177 324 G CA 1.386 46.124 45.100 -0.604 0.000 0.773 324 G HN 0.556 nan 8.290 nan 0.000 0.573 325 F N -0.410 119.363 119.950 -0.295 0.000 2.325 325 F HA 0.206 4.733 4.527 -0.001 0.000 0.299 325 F C 2.347 178.123 175.800 -0.040 0.000 1.090 325 F CA 0.469 58.289 58.000 -0.299 0.000 1.392 325 F CB -0.172 38.396 39.000 -0.720 0.000 1.053 325 F HN 0.096 nan 8.300 nan 0.000 0.521 326 F N -0.439 119.535 119.950 0.041 0.000 2.206 326 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 326 F C 2.064 177.706 175.800 -0.263 0.000 1.090 326 F CA 0.631 58.459 58.000 -0.287 0.000 1.323 326 F CB -0.295 37.974 39.000 -1.219 0.000 1.028 326 F HN -0.122 nan 8.300 nan 0.000 0.492 327 L N -0.748 120.423 121.223 -0.088 0.000 2.341 327 L HA -0.030 4.309 4.340 -0.001 0.000 0.214 327 L C 2.550 179.441 176.870 0.034 0.000 1.115 327 L CA 0.660 55.463 54.840 -0.062 0.000 0.820 327 L CB -0.681 41.252 42.059 -0.210 0.000 0.944 327 L HN 0.095 nan 8.230 nan 0.000 0.452 328 A N -0.007 122.842 122.820 0.048 0.000 2.016 328 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 328 A C 2.400 180.086 177.584 0.169 0.000 1.162 328 A CA 0.997 53.112 52.037 0.131 0.000 0.662 328 A CB -0.312 18.760 19.000 0.120 0.000 0.812 328 A HN 0.283 nan 8.150 nan 0.000 0.450 329 R N -0.498 120.123 120.500 0.201 0.000 2.075 329 R HA -0.055 4.284 4.340 -0.001 0.000 0.226 329 R C -0.242 176.131 176.300 0.122 0.000 1.114 329 R CA 1.135 57.345 56.100 0.184 0.000 0.972 329 R CB 0.040 30.454 30.300 0.190 0.000 0.869 329 R HN 0.273 nan 8.270 nan 0.000 0.437 330 D N 0.985 121.455 120.400 0.117 0.000 2.524 330 D HA 0.054 4.694 4.640 -0.001 0.000 0.222 330 D C 0.238 176.598 176.300 0.102 0.000 1.142 330 D CA -0.052 54.012 54.000 0.107 0.000 0.973 330 D CB 0.882 41.762 40.800 0.134 0.000 1.025 330 D HN -0.047 nan 8.370 nan 0.000 0.519 331 K N 0.332 120.789 120.400 0.095 0.000 2.097 331 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 331 K C 1.905 178.560 176.600 0.091 0.000 1.049 331 K CA 1.127 57.471 56.287 0.096 0.000 0.933 331 K CB -0.592 31.960 32.500 0.087 0.000 0.717 331 K HN 0.476 nan 8.250 nan 0.000 0.442 332 T N -0.388 114.213 114.554 0.080 0.000 2.904 332 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 332 T C 1.917 176.665 174.700 0.080 0.000 1.059 332 T CA 0.671 62.815 62.100 0.073 0.000 1.137 332 T CB -0.237 68.666 68.868 0.058 0.000 0.879 332 T HN 0.016 nan 8.240 nan 0.000 0.467 333 L N 1.071 122.347 121.223 0.088 0.000 2.056 333 L HA 0.104 4.444 4.340 -0.001 0.000 0.207 333 L C 2.775 179.707 176.870 0.104 0.000 1.078 333 L CA 1.728 56.627 54.840 0.097 0.000 0.749 333 L CB -1.073 41.062 42.059 0.126 0.000 0.901 333 L HN 0.327 nan 8.230 nan 0.000 0.433 334 Q N -0.452 119.412 119.800 0.107 0.000 2.096 334 Q HA -0.302 4.037 4.340 -0.001 0.000 0.204 334 Q C 2.342 178.436 176.000 0.156 0.000 0.982 334 Q CA 2.174 58.049 55.803 0.120 0.000 0.850 334 Q CB -0.088 28.726 28.738 0.127 0.000 0.901 334 Q HN 0.529 nan 8.270 nan 0.000 0.422 335 K N 0.279 120.766 120.400 0.145 0.000 2.057 335 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 335 K C 2.030 178.728 176.600 0.163 0.000 1.049 335 K CA 1.381 57.770 56.287 0.170 0.000 0.931 335 K CB 0.087 32.664 32.500 0.129 0.000 0.714 335 K HN 0.068 nan 8.250 nan 0.000 0.440 336 K N 0.062 120.529 120.400 0.111 0.000 2.103 336 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 336 K C 2.246 178.892 176.600 0.077 0.000 1.048 336 K CA 1.521 57.855 56.287 0.078 0.000 0.930 336 K CB -0.226 32.310 32.500 0.060 0.000 0.716 336 K HN 0.278 nan 8.250 nan 0.000 0.444 337 C N -0.023 119.339 119.300 0.104 0.000 2.432 337 C HA -0.148 4.311 4.460 -0.001 0.000 0.277 337 C C 2.543 177.614 174.990 0.135 0.000 1.249 337 C CA 0.430 59.512 59.018 0.107 0.000 1.725 337 C CB -0.841 26.969 27.740 0.116 0.000 2.028 337 C HN 0.477 nan 8.230 nan 0.000 0.477 338 Y N 1.460 121.804 120.300 0.073 0.000 2.181 338 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 338 Y C 2.168 178.098 175.900 0.050 0.000 1.146 338 Y CA 1.476 59.619 58.100 0.072 0.000 1.164 338 Y CB -0.599 37.910 38.460 0.083 0.000 0.982 338 Y HN 0.257 nan 8.280 nan 0.000 0.515 339 L N 0.098 121.261 121.223 -0.100 0.000 2.083 339 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 339 L C 2.543 179.317 176.870 -0.159 0.000 1.083 339 L CA 1.930 56.668 54.840 -0.170 0.000 0.752 339 L CB -0.691 41.346 42.059 -0.035 0.000 0.899 339 L HN 0.292 nan 8.230 nan 0.000 0.433 340 E N -0.188 119.962 120.200 -0.083 0.000 2.118 340 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 340 E C 2.223 178.771 176.600 -0.087 0.000 0.992 340 E CA 1.140 57.504 56.400 -0.059 0.000 0.804 340 E CB 0.113 29.803 29.700 -0.016 0.000 0.741 340 E HN 0.448 nan 8.360 nan 0.000 0.458 341 Q N 0.470 120.196 119.800 -0.124 0.000 2.096 341 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 341 Q C 2.103 178.009 176.000 -0.156 0.000 0.982 341 Q CA 1.519 57.247 55.803 -0.126 0.000 0.850 341 Q CB -0.196 28.461 28.738 -0.135 0.000 0.901 341 Q HN 0.280 nan 8.270 nan 0.000 0.422 342 K N -0.315 119.936 120.400 -0.247 0.000 2.057 342 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 342 K C 2.265 178.802 176.600 -0.106 0.000 1.050 342 K CA 1.550 57.727 56.287 -0.183 0.000 0.935 342 K CB -0.049 32.316 32.500 -0.225 0.000 0.715 342 K HN 0.140 nan 8.250 nan 0.000 0.439 343 T N 0.571 115.067 114.554 -0.096 0.000 2.777 343 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 343 T C 1.965 176.636 174.700 -0.048 0.000 1.040 343 T CA 1.226 63.290 62.100 -0.060 0.000 1.141 343 T CB -0.096 68.741 68.868 -0.051 0.000 0.868 343 T HN -0.063 nan 8.240 nan 0.000 0.444 344 V N 0.653 120.537 119.914 -0.050 0.000 2.302 344 V HA -0.087 4.033 4.120 -0.001 0.000 0.243 344 V C 2.569 178.642 176.094 -0.036 0.000 1.036 344 V CA 1.249 63.525 62.300 -0.039 0.000 1.020 344 V CB -0.477 31.323 31.823 -0.037 0.000 0.657 344 V HN 0.533 nan 8.190 nan 0.000 0.453 345 C N 0.297 119.573 119.300 -0.040 0.000 2.696 345 C HA 0.606 5.066 4.460 -0.001 0.000 0.264 345 C C 1.218 176.192 174.990 -0.027 0.000 1.288 345 C CA -0.069 58.931 59.018 -0.029 0.000 1.717 345 C CB -1.402 26.323 27.740 -0.024 0.000 1.893 345 C HN 0.855 nan 8.230 nan 0.000 0.577 346 G N 0.859 109.638 108.800 -0.035 0.000 2.650 346 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.686 346 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.686 346 G C 0.122 174.999 174.900 -0.038 0.000 1.205 346 G CA -0.423 44.659 45.100 -0.030 0.000 0.781 346 G HN 0.162 nan 8.290 nan 0.000 0.648 347 E N 0.874 121.055 120.200 -0.031 0.000 2.153 347 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 347 E C 2.352 178.943 176.600 -0.014 0.000 0.988 347 E CA 1.563 57.946 56.400 -0.029 0.000 0.811 347 E CB -0.169 29.520 29.700 -0.018 0.000 0.746 347 E HN 0.677 nan 8.360 nan 0.000 0.466 348 N N 1.565 120.260 118.700 -0.008 0.000 2.289 348 N HA -0.190 4.550 4.740 -0.001 0.000 0.184 348 N C 0.798 176.310 175.510 0.004 0.000 1.016 348 N CA 0.325 53.376 53.050 0.000 0.000 0.872 348 N CB -0.650 37.837 38.487 0.001 0.000 0.973 348 N HN 0.160 nan 8.380 nan 0.000 0.433 349 L N -0.106 121.114 121.223 -0.004 0.000 3.639 349 L HA -0.146 4.193 4.340 -0.001 0.000 0.648 349 L C -2.269 174.606 176.870 0.008 0.000 1.130 349 L CA -0.530 54.311 54.840 0.002 0.000 1.057 349 L CB -1.421 40.651 42.059 0.020 0.000 1.428 349 L HN 0.252 nan 8.230 nan 0.000 0.829 350 P HA 0.456 nan 4.420 nan 0.000 0.284 350 P C -2.364 174.942 177.300 0.010 0.000 1.292 350 P CA -1.547 61.558 63.100 0.007 0.000 0.800 350 P CB -0.014 31.690 31.700 0.006 0.000 1.188 351 P HA 0.069 nan 4.420 nan 0.000 0.262 351 P C -0.201 177.110 177.300 0.018 0.000 1.182 351 P CA 0.398 63.507 63.100 0.015 0.000 0.761 351 P CB 0.062 31.772 31.700 0.016 0.000 0.795 352 L N 2.676 123.911 121.223 0.020 0.000 2.485 352 L HA 0.185 4.525 4.340 -0.001 0.000 0.275 352 L C 1.168 178.061 176.870 0.037 0.000 1.207 352 L CA 0.788 55.642 54.840 0.024 0.000 0.855 352 L CB 0.041 42.114 42.059 0.024 0.000 1.114 352 L HN 0.482 nan 8.230 nan 0.000 0.485 353 T N -1.244 113.335 114.554 0.040 0.000 2.916 353 T HA 0.223 4.573 4.350 -0.001 0.000 0.292 353 T C 0.570 175.326 174.700 0.092 0.000 1.055 353 T CA -0.663 61.480 62.100 0.072 0.000 1.009 353 T CB 0.911 69.815 68.868 0.060 0.000 1.118 353 T HN 0.478 nan 8.240 nan 0.000 0.497 354 Y N 1.699 122.014 120.300 0.026 0.000 2.207 354 Y HA -0.134 4.416 4.550 -0.001 0.000 0.287 354 Y C 1.600 177.515 175.900 0.024 0.000 1.156 354 Y CA 2.173 60.293 58.100 0.034 0.000 1.182 354 Y CB -0.584 37.914 38.460 0.064 0.000 0.979 354 Y HN 0.829 nan 8.280 nan 0.000 0.521 355 D N -0.558 119.848 120.400 0.011 0.000 2.144 355 D HA -0.194 4.445 4.640 -0.001 0.000 0.200 355 D C 1.985 178.217 176.300 -0.113 0.000 0.978 355 D CA 1.540 55.499 54.000 -0.068 0.000 0.833 355 D CB -0.228 40.586 40.800 0.024 0.000 0.961 355 D HN 0.474 nan 8.370 nan 0.000 0.470 356 Q N 0.012 119.771 119.800 -0.069 0.000 2.226 356 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 356 Q C 2.095 178.037 176.000 -0.097 0.000 0.975 356 Q CA 0.610 56.374 55.803 -0.064 0.000 0.866 356 Q CB -0.005 28.715 28.738 -0.031 0.000 0.915 356 Q HN 0.390 nan 8.270 nan 0.000 0.440 357 L N 0.713 121.842 121.223 -0.155 0.000 2.083 357 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 357 L C 2.053 178.820 176.870 -0.171 0.000 1.083 357 L CA 1.219 55.962 54.840 -0.161 0.000 0.752 357 L CB -0.504 41.423 42.059 -0.220 0.000 0.899 357 L HN 0.239 nan 8.230 nan 0.000 0.433 358 K N -0.323 119.932 120.400 -0.242 0.000 2.281 358 K HA -0.161 4.159 4.320 -0.001 0.000 0.203 358 K C 0.935 177.466 176.600 -0.114 0.000 1.046 358 K CA 1.009 57.183 56.287 -0.189 0.000 0.938 358 K CB -0.137 32.245 32.500 -0.198 0.000 0.737 358 K HN 0.370 nan 8.250 nan 0.000 0.458 359 D N 0.617 120.961 120.400 -0.093 0.000 2.360 359 D HA 0.052 4.692 4.640 -0.001 0.000 0.210 359 D C 0.389 176.663 176.300 -0.044 0.000 1.047 359 D CA 0.284 54.247 54.000 -0.062 0.000 0.854 359 D CB 0.274 41.042 40.800 -0.054 0.000 0.936 359 D HN 0.106 nan 8.370 nan 0.000 0.514 360 L N 2.074 123.274 121.223 -0.039 0.000 2.423 360 L HA 0.168 4.508 4.340 -0.001 0.000 0.249 360 L C 1.366 178.233 176.870 -0.006 0.000 1.276 360 L CA -0.341 54.491 54.840 -0.015 0.000 1.199 360 L CB -0.178 41.882 42.059 0.002 0.000 1.407 360 L HN -0.208 nan 8.230 nan 0.000 0.410 361 N N 0.864 119.555 118.700 -0.015 0.000 2.166 361 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 361 N C 1.713 177.222 175.510 -0.000 0.000 1.019 361 N CA 1.041 54.081 53.050 -0.016 0.000 0.856 361 N CB 0.084 38.557 38.487 -0.023 0.000 0.993 361 N HN 0.415 nan 8.380 nan 0.000 0.426 362 L N 1.124 122.352 121.223 0.009 0.000 2.005 362 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 362 L C 2.109 179.000 176.870 0.035 0.000 1.072 362 L CA 1.171 56.023 54.840 0.021 0.000 0.744 362 L CB -0.926 41.147 42.059 0.024 0.000 0.895 362 L HN 0.030 nan 8.230 nan 0.000 0.433 363 L N -0.175 121.074 121.223 0.042 0.000 2.079 363 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 363 L C 2.268 179.183 176.870 0.075 0.000 1.081 363 L CA 2.046 56.920 54.840 0.057 0.000 0.752 363 L CB -1.120 40.979 42.059 0.067 0.000 0.896 363 L HN 0.515 nan 8.230 nan 0.000 0.433 364 D N -0.636 119.811 120.400 0.079 0.000 2.106 364 D HA -0.257 4.383 4.640 -0.001 0.000 0.191 364 D C 2.152 178.517 176.300 0.107 0.000 0.997 364 D CA 1.516 55.594 54.000 0.132 0.000 0.834 364 D CB 0.112 40.940 40.800 0.046 0.000 0.956 364 D HN 0.371 nan 8.370 nan 0.000 0.448 365 R N -0.349 120.162 120.500 0.018 0.000 2.148 365 R HA -0.055 4.284 4.340 -0.001 0.000 0.227 365 R C 2.679 178.972 176.300 -0.011 0.000 1.103 365 R CA 0.601 56.673 56.100 -0.046 0.000 0.983 365 R CB -0.193 30.099 30.300 -0.013 0.000 0.874 365 R HN 0.308 nan 8.270 nan 0.000 0.451 366 C N 0.439 119.764 119.300 0.042 0.000 2.432 366 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 366 C C 2.486 177.565 174.990 0.149 0.000 1.249 366 C CA 0.529 59.617 59.018 0.116 0.000 1.725 366 C CB -0.686 27.132 27.740 0.130 0.000 2.028 366 C HN 0.427 nan 8.230 nan 0.000 0.477 367 I N 1.012 121.631 120.570 0.082 0.000 2.127 367 I HA -0.283 3.887 4.170 -0.001 0.000 0.241 367 I C 2.591 178.757 176.117 0.082 0.000 1.075 367 I CA 1.961 63.278 61.300 0.027 0.000 1.334 367 I CB -0.581 37.328 38.000 -0.151 0.000 1.040 367 I HN 0.357 nan 8.210 nan 0.000 0.405 368 K N 0.904 121.383 120.400 0.132 0.000 2.059 368 K HA -0.313 4.006 4.320 -0.001 0.000 0.212 368 K C 2.112 178.767 176.600 0.092 0.000 1.050 368 K CA 2.231 58.592 56.287 0.124 0.000 0.927 368 K CB -0.122 32.275 32.500 -0.172 0.000 0.714 368 K HN 0.113 nan 8.250 nan 0.000 0.447 369 E N -0.058 120.149 120.200 0.013 0.000 2.110 369 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 369 E C 1.642 178.259 176.600 0.028 0.000 0.988 369 E CA 1.901 58.248 56.400 -0.088 0.000 0.804 369 E CB -0.284 29.070 29.700 -0.576 0.000 0.745 369 E HN 0.374 nan 8.360 nan 0.000 0.458 370 T N 0.636 115.347 114.554 0.261 0.000 2.708 370 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 370 T C 1.809 176.602 174.700 0.155 0.000 1.037 370 T CA 1.293 63.603 62.100 0.351 0.000 1.146 370 T CB -0.262 68.818 68.868 0.353 0.000 0.865 370 T HN 0.137 nan 8.240 nan 0.000 0.435 371 L N 0.466 121.752 121.223 0.105 0.000 2.191 371 L HA -0.021 4.319 4.340 -0.001 0.000 0.212 371 L C 2.834 179.698 176.870 -0.011 0.000 1.103 371 L CA 1.024 55.874 54.840 0.016 0.000 0.769 371 L CB -0.417 41.653 42.059 0.017 0.000 0.908 371 L HN 0.149 nan 8.230 nan 0.000 0.438 372 R N 0.397 120.953 120.500 0.093 0.000 2.075 372 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 372 R C 2.108 178.318 176.300 -0.150 0.000 1.126 372 R CA 1.357 57.481 56.100 0.039 0.000 0.963 372 R CB -0.010 30.304 30.300 0.024 0.000 0.858 372 R HN 0.339 nan 8.270 nan 0.000 0.435 373 L N -0.435 120.699 121.223 -0.148 0.000 2.463 373 L HA 0.140 4.479 4.340 -0.001 0.000 0.219 373 L C 0.698 177.371 176.870 -0.330 0.000 1.088 373 L CA 0.240 54.963 54.840 -0.195 0.000 0.849 373 L CB 0.393 42.385 42.059 -0.113 0.000 1.012 373 L HN -0.033 nan 8.230 nan 0.000 0.468 374 R N 0.179 120.475 120.500 -0.340 0.000 2.701 374 R HA 0.282 4.621 4.340 -0.001 0.000 0.281 374 R C -2.600 173.489 176.300 -0.352 0.000 1.367 374 R CA -1.875 53.832 56.100 -0.655 0.000 1.510 374 R CB 0.087 29.960 30.300 -0.711 0.000 1.306 374 R HN -0.067 nan 8.270 nan 0.000 0.682 375 P HA 0.127 nan 4.420 nan 0.000 0.271 375 P C -1.944 175.409 177.300 0.089 0.000 1.220 375 P CA -0.998 62.053 63.100 -0.082 0.000 0.768 375 P CB 0.999 32.654 31.700 -0.074 0.000 0.848 376 P HA 0.036 nan 4.420 nan 0.000 0.229 376 P C 0.563 177.925 177.300 0.102 0.000 1.160 376 P CA 1.126 64.313 63.100 0.145 0.000 0.777 376 P CB 0.343 32.112 31.700 0.115 0.000 0.814 377 I N 0.609 121.207 120.570 0.047 0.000 2.313 377 I HA 0.234 4.404 4.170 -0.001 0.000 0.286 377 I C 1.734 177.885 176.117 0.057 0.000 1.091 377 I CA -0.366 60.950 61.300 0.027 0.000 1.216 377 I CB 0.801 38.809 38.000 0.012 0.000 1.434 377 I HN -0.137 nan 8.210 nan 0.000 0.487 378 M N 5.201 124.838 119.600 0.061 0.000 2.296 378 M HA 0.078 4.558 4.480 -0.001 0.000 0.265 378 M C 0.124 176.472 176.300 0.080 0.000 1.064 378 M CA 1.808 57.153 55.300 0.075 0.000 1.109 378 M CB 0.463 33.038 32.600 -0.042 0.000 1.396 378 M HN 0.410 nan 8.290 nan 0.000 0.430 379 I N -0.256 120.351 120.570 0.062 0.000 2.692 379 I HA 0.263 4.433 4.170 -0.001 0.000 0.293 379 I C -1.354 174.798 176.117 0.059 0.000 1.200 379 I CA -0.635 60.713 61.300 0.080 0.000 1.036 379 I CB 2.315 40.374 38.000 0.099 0.000 1.258 379 I HN -0.025 nan 8.210 nan 0.000 0.421 380 M N 6.408 126.038 119.600 0.050 0.000 2.336 380 M HA 0.635 5.115 4.480 -0.001 0.000 0.342 380 M C -0.616 175.646 176.300 -0.062 0.000 1.128 380 M CA -0.017 55.323 55.300 0.066 0.000 1.016 380 M CB 1.900 34.541 32.600 0.068 0.000 1.665 380 M HN 0.517 nan 8.290 nan 0.000 0.445 381 M N 2.194 121.752 119.600 -0.071 0.000 2.518 381 M HA 0.706 5.186 4.480 -0.001 0.000 0.300 381 M C -1.544 174.479 176.300 -0.463 0.000 1.175 381 M CA -0.589 54.558 55.300 -0.255 0.000 0.890 381 M CB 1.796 34.291 32.600 -0.175 0.000 1.710 381 M HN 0.578 nan 8.290 nan 0.000 0.453 382 R N 2.788 123.068 120.500 -0.366 0.000 2.707 382 R HA 0.531 4.870 4.340 -0.001 0.000 0.272 382 R C -1.573 174.579 176.300 -0.247 0.000 1.011 382 R CA -0.889 55.000 56.100 -0.353 0.000 0.893 382 R CB 2.059 32.193 30.300 -0.277 0.000 1.233 382 R HN 0.808 nan 8.270 nan 0.000 0.464 383 M N 1.608 121.082 119.600 -0.211 0.000 2.209 383 M HA 0.494 4.973 4.480 -0.001 0.000 0.355 383 M C -0.672 175.557 176.300 -0.118 0.000 1.171 383 M CA -0.327 54.884 55.300 -0.148 0.000 1.069 383 M CB 1.533 34.057 32.600 -0.127 0.000 1.622 383 M HN 0.691 nan 8.290 nan 0.000 0.459 384 A N 6.060 128.819 122.820 -0.101 0.000 2.404 384 A HA 0.439 4.759 4.320 -0.001 0.000 0.273 384 A C 0.546 178.086 177.584 -0.074 0.000 1.144 384 A CA -0.352 51.634 52.037 -0.085 0.000 0.806 384 A CB 0.090 19.038 19.000 -0.087 0.000 1.080 384 A HN 0.994 nan 8.150 nan 0.000 0.509 385 R N 1.326 121.790 120.500 -0.060 0.000 2.191 385 R HA 0.080 4.419 4.340 -0.001 0.000 0.196 385 R C 0.434 176.707 176.300 -0.045 0.000 0.991 385 R CA 1.304 57.375 56.100 -0.049 0.000 1.075 385 R CB -0.141 30.138 30.300 -0.035 0.000 1.040 385 R HN 0.799 nan 8.270 nan 0.000 0.526 386 T N 0.233 114.762 114.554 -0.042 0.000 2.932 386 T HA 0.509 4.858 4.350 -0.001 0.000 0.289 386 T C -2.895 171.776 174.700 -0.049 0.000 1.039 386 T CA -2.498 59.579 62.100 -0.039 0.000 1.024 386 T CB 2.456 71.310 68.868 -0.024 0.000 1.090 386 T HN -0.210 nan 8.240 nan 0.000 0.496 387 P HA 0.322 nan 4.420 nan 0.000 0.271 387 P C -0.791 176.484 177.300 -0.042 0.000 1.216 387 P CA -0.298 62.767 63.100 -0.059 0.000 0.771 387 P CB 0.401 32.069 31.700 -0.052 0.000 0.864 388 Q N 1.364 121.136 119.800 -0.046 0.000 2.356 388 Q HA 0.465 4.805 4.340 -0.001 0.000 0.270 388 Q C -0.675 175.321 176.000 -0.006 0.000 1.058 388 Q CA -0.268 55.519 55.803 -0.027 0.000 0.802 388 Q CB 2.199 30.915 28.738 -0.037 0.000 1.303 388 Q HN 0.309 nan 8.270 nan 0.000 0.444 389 T N 1.068 115.628 114.554 0.009 0.000 2.792 389 T HA 0.649 4.998 4.350 -0.001 0.000 0.280 389 T C -0.644 174.083 174.700 0.045 0.000 0.990 389 T CA -0.490 61.628 62.100 0.031 0.000 0.960 389 T CB 1.352 70.231 68.868 0.018 0.000 0.939 389 T HN 0.262 nan 8.240 nan 0.000 0.439 390 V N 2.212 122.176 119.914 0.082 0.000 2.932 390 V HA 0.632 4.751 4.120 -0.001 0.000 0.307 390 V C 0.108 176.291 176.094 0.149 0.000 1.147 390 V CA -0.246 62.114 62.300 0.099 0.000 0.951 390 V CB 1.755 33.633 31.823 0.092 0.000 1.031 390 V HN 1.188 nan 8.190 nan 0.000 0.426 391 A N 3.905 126.791 122.820 0.109 0.000 2.771 391 A HA -0.000 4.319 4.320 -0.001 0.000 0.294 391 A C 1.760 179.262 177.584 -0.137 0.000 1.500 391 A CA 1.841 53.925 52.037 0.080 0.000 0.829 391 A CB -1.686 17.448 19.000 0.223 0.000 0.998 391 A HN 2.874 nan 8.150 nan 0.000 0.526 392 G N -4.101 104.608 108.800 -0.151 0.000 2.159 392 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.256 392 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.256 392 G C -0.086 174.580 174.900 -0.389 0.000 0.977 392 G CA 0.793 45.720 45.100 -0.288 0.000 0.652 392 G HN 1.522 nan 8.290 nan 0.000 0.531 393 Y N 0.264 120.587 120.300 0.039 0.000 2.409 393 Y HA 0.623 5.172 4.550 -0.001 0.000 0.339 393 Y C 0.669 176.573 175.900 0.007 0.000 1.033 393 Y CA -0.636 57.483 58.100 0.033 0.000 1.094 393 Y CB 2.057 40.549 38.460 0.052 0.000 1.210 393 Y HN 0.032 nan 8.280 nan 0.000 0.456 394 T N 4.486 119.134 114.554 0.157 0.000 2.756 394 T HA 0.447 4.797 4.350 -0.001 0.000 0.290 394 T C -0.124 174.575 174.700 -0.002 0.000 0.985 394 T CA -0.560 61.570 62.100 0.051 0.000 0.955 394 T CB 0.032 68.907 68.868 0.013 0.000 0.930 394 T HN 0.361 nan 8.240 nan 0.000 0.451 395 I N 6.900 127.444 120.570 -0.044 0.000 2.436 395 I HA 0.200 4.369 4.170 -0.001 0.000 0.289 395 I C -1.721 174.243 176.117 -0.256 0.000 1.083 395 I CA -2.061 59.142 61.300 -0.163 0.000 1.372 395 I CB 0.506 38.446 38.000 -0.101 0.000 1.408 395 I HN 0.310 nan 8.210 nan 0.000 0.516 396 P HA 0.195 nan 4.420 nan 0.000 0.271 396 P C -2.547 174.569 177.300 -0.306 0.000 1.218 396 P CA -1.540 61.357 63.100 -0.339 0.000 0.780 396 P CB -0.154 31.323 31.700 -0.372 0.000 0.901 397 P HA 0.041 nan 4.420 nan 0.000 0.266 397 P C 1.135 178.371 177.300 -0.107 0.000 1.193 397 P CA 1.335 64.363 63.100 -0.119 0.000 0.770 397 P CB -0.096 31.554 31.700 -0.084 0.000 0.836 398 G N 0.551 109.307 108.800 -0.074 0.000 2.313 398 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.215 398 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.215 398 G C 0.159 175.049 174.900 -0.017 0.000 1.023 398 G CA -0.354 44.716 45.100 -0.049 0.000 0.626 398 G HN 0.664 nan 8.290 nan 0.000 0.503 399 H N 2.037 121.000 119.070 -0.178 0.000 2.871 399 H HA 0.262 4.817 4.556 -0.001 0.000 0.355 399 H C 0.234 175.406 175.328 -0.261 0.000 1.092 399 H CA 0.221 56.129 56.048 -0.234 0.000 1.420 399 H CB 0.456 30.103 29.762 -0.192 0.000 1.400 399 H HN 0.313 nan 8.280 nan 0.000 0.604 400 Q N 2.904 122.527 119.800 -0.296 0.000 2.337 400 Q HA 0.198 4.537 4.340 -0.001 0.000 0.255 400 Q C -0.450 175.415 176.000 -0.226 0.000 0.997 400 Q CA -0.415 55.226 55.803 -0.269 0.000 0.925 400 Q CB 1.375 29.912 28.738 -0.335 0.000 1.212 400 Q HN 0.279 nan 8.270 nan 0.000 0.436 401 V N 3.122 122.915 119.914 -0.202 0.000 2.498 401 V HA 0.202 4.322 4.120 -0.001 0.000 0.279 401 V C 0.058 175.949 176.094 -0.338 0.000 1.048 401 V CA -0.316 61.841 62.300 -0.238 0.000 0.967 401 V CB 1.124 32.835 31.823 -0.187 0.000 0.988 401 V HN 0.878 nan 8.190 nan 0.000 0.473 402 C N 4.556 123.555 119.300 -0.501 0.000 2.634 402 C HA 0.811 5.271 4.460 -0.001 0.000 0.313 402 C C -0.110 174.588 174.990 -0.487 0.000 1.198 402 C CA -0.727 57.899 59.018 -0.653 0.000 1.605 402 C CB 1.771 28.689 27.740 -1.369 0.000 2.196 402 C HN 0.626 nan 8.230 nan 0.000 0.486 403 V N 1.738 121.483 119.914 -0.283 0.000 2.656 403 V HA 0.620 4.740 4.120 -0.001 0.000 0.307 403 V C -0.166 175.985 176.094 0.096 0.000 1.051 403 V CA -0.239 62.012 62.300 -0.082 0.000 0.893 403 V CB 2.092 33.801 31.823 -0.191 0.000 0.999 403 V HN 0.885 nan 8.190 nan 0.000 0.426 404 S N 4.990 120.825 115.700 0.224 0.000 2.448 404 S HA 0.463 4.932 4.470 -0.001 0.000 0.320 404 S C -1.719 172.981 174.600 0.166 0.000 1.071 404 S CA -1.504 56.822 58.200 0.210 0.000 1.113 404 S CB 1.608 64.943 63.200 0.225 0.000 0.972 404 S HN 0.547 nan 8.310 nan 0.000 0.465 405 P HA -0.085 nan 4.420 nan 0.000 0.215 405 P C 1.479 178.825 177.300 0.077 0.000 1.153 405 P CA 1.298 64.468 63.100 0.117 0.000 0.853 405 P CB -0.097 31.641 31.700 0.063 0.000 0.788 406 T N -0.330 114.272 114.554 0.080 0.000 2.597 406 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 406 T C 1.849 176.567 174.700 0.030 0.000 1.053 406 T CA 1.832 63.968 62.100 0.059 0.000 1.165 406 T CB -1.322 67.631 68.868 0.143 0.000 0.863 406 T HN -0.103 nan 8.240 nan 0.000 0.427 407 V N 2.087 122.033 119.914 0.053 0.000 2.307 407 V HA -0.161 3.959 4.120 -0.001 0.000 0.245 407 V C 2.424 178.548 176.094 0.049 0.000 1.045 407 V CA 1.755 64.072 62.300 0.029 0.000 1.024 407 V CB -0.798 31.043 31.823 0.030 0.000 0.651 407 V HN 0.396 nan 8.190 nan 0.000 0.449 408 N N 0.168 118.936 118.700 0.112 0.000 2.205 408 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 408 N C 1.742 177.451 175.510 0.331 0.000 1.015 408 N CA 1.156 54.325 53.050 0.200 0.000 0.862 408 N CB -0.254 38.384 38.487 0.251 0.000 0.986 408 N HN 0.592 nan 8.380 nan 0.000 0.429 409 Q N -0.748 119.158 119.800 0.176 0.000 2.320 409 Q HA 0.173 4.512 4.340 -0.001 0.000 0.201 409 Q C 1.053 176.707 176.000 -0.577 0.000 0.910 409 Q CA 0.093 55.896 55.803 0.000 0.000 0.946 409 Q CB 0.507 29.207 28.738 -0.065 0.000 1.062 409 Q HN 0.257 nan 8.270 nan 0.000 0.503 410 R N -0.375 120.004 120.500 -0.201 0.000 2.526 410 R HA 0.137 4.477 4.340 -0.001 0.000 0.346 410 R C -0.753 175.596 176.300 0.082 0.000 0.926 410 R CA -0.244 55.739 56.100 -0.195 0.000 1.147 410 R CB 0.557 30.770 30.300 -0.146 0.000 1.629 410 R HN 0.069 nan 8.270 nan 0.000 0.516 411 L N 2.897 124.277 121.223 0.261 0.000 2.534 411 L HA 0.071 4.411 4.340 -0.001 0.000 0.271 411 L C 0.996 178.010 176.870 0.240 0.000 1.178 411 L CA 0.796 55.749 54.840 0.189 0.000 0.907 411 L CB 0.869 43.008 42.059 0.134 0.000 1.164 411 L HN 0.122 nan 8.230 nan 0.000 0.482 412 K N 1.895 122.392 120.400 0.163 0.000 2.032 412 K HA -0.227 4.093 4.320 -0.001 0.000 0.218 412 K C 1.101 177.779 176.600 0.129 0.000 1.054 412 K CA 2.365 58.737 56.287 0.142 0.000 0.941 412 K CB -0.117 32.459 32.500 0.126 0.000 0.720 412 K HN 0.776 nan 8.250 nan 0.000 0.449 413 D N -0.495 119.987 120.400 0.137 0.000 2.350 413 D HA -0.085 4.555 4.640 -0.001 0.000 0.216 413 D C 1.341 177.661 176.300 0.034 0.000 0.968 413 D CA 1.212 55.269 54.000 0.094 0.000 0.894 413 D CB 0.068 40.944 40.800 0.127 0.000 0.909 413 D HN 0.283 nan 8.370 nan 0.000 0.520 414 S N -1.776 113.932 115.700 0.013 0.000 2.593 414 S HA 0.117 4.587 4.470 -0.001 0.000 0.235 414 S C 0.102 174.494 174.600 -0.346 0.000 1.059 414 S CA -0.757 57.337 58.200 -0.177 0.000 0.953 414 S CB -0.096 62.963 63.200 -0.235 0.000 0.897 414 S HN 0.133 nan 8.310 nan 0.000 0.507 415 W N 2.272 123.566 121.300 -0.011 0.000 2.417 415 W HA 0.659 5.319 4.660 -0.001 0.000 0.315 415 W C -0.662 175.823 176.519 -0.057 0.000 1.045 415 W CA -0.873 56.444 57.345 -0.046 0.000 1.221 415 W CB 1.262 30.695 29.460 -0.046 0.000 1.309 415 W HN -0.171 nan 8.180 nan 0.000 0.453 416 V N 4.941 124.927 119.914 0.120 0.000 2.529 416 V HA -0.061 4.059 4.120 -0.001 0.000 0.292 416 V C 0.562 176.686 176.094 0.050 0.000 1.028 416 V CA -0.059 62.270 62.300 0.048 0.000 1.074 416 V CB 0.090 31.907 31.823 -0.009 0.000 0.958 416 V HN 0.727 nan 8.190 nan 0.000 0.481 417 E N 3.842 124.057 120.200 0.025 0.000 2.273 417 E HA -0.310 4.040 4.350 -0.001 0.000 0.177 417 E C 1.362 177.955 176.600 -0.012 0.000 1.511 417 E CA 0.646 57.044 56.400 -0.004 0.000 0.675 417 E CB -0.836 28.844 29.700 -0.033 0.000 1.094 417 E HN 0.894 nan 8.360 nan 0.000 0.348 418 R N 0.612 121.125 120.500 0.021 0.000 2.091 418 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 418 R C 1.851 178.088 176.300 -0.104 0.000 1.136 418 R CA 1.534 57.629 56.100 -0.007 0.000 0.959 418 R CB -0.280 30.045 30.300 0.041 0.000 0.856 418 R HN 0.408 nan 8.270 nan 0.000 0.437 419 L N 0.903 122.080 121.223 -0.076 0.000 2.591 419 L HA 0.173 4.512 4.340 -0.001 0.000 0.228 419 L C -0.150 176.658 176.870 -0.102 0.000 1.133 419 L CA -0.140 54.647 54.840 -0.089 0.000 0.880 419 L CB -0.122 41.902 42.059 -0.058 0.000 1.033 419 L HN 0.161 nan 8.230 nan 0.000 0.450 420 D N -0.231 120.099 120.400 -0.116 0.000 2.225 420 D HA 0.096 4.736 4.640 -0.001 0.000 0.248 420 D C -0.509 175.686 176.300 -0.176 0.000 1.096 420 D CA -0.447 53.484 54.000 -0.115 0.000 0.863 420 D CB 0.873 41.612 40.800 -0.101 0.000 1.156 420 D HN -0.094 nan 8.370 nan 0.000 0.450 421 F N 4.646 124.413 119.950 -0.305 0.000 2.541 421 F HA 0.177 4.704 4.527 -0.001 0.000 0.347 421 F C -0.115 175.525 175.800 -0.267 0.000 1.242 421 F CA -0.186 57.556 58.000 -0.430 0.000 1.123 421 F CB -0.258 38.346 39.000 -0.659 0.000 1.354 421 F HN 0.283 nan 8.300 nan 0.000 0.621 422 N N 7.377 125.699 118.700 -0.630 0.000 2.664 422 N HA 0.256 4.995 4.740 -0.001 0.000 0.257 422 N C -2.411 172.825 175.510 -0.456 0.000 1.108 422 N CA -1.742 51.049 53.050 -0.431 0.000 0.822 422 N CB 1.602 39.941 38.487 -0.247 0.000 1.199 422 N HN 0.164 nan 8.380 nan 0.000 0.529 423 P HA -0.073 nan 4.420 nan 0.000 0.223 423 P C 0.197 177.486 177.300 -0.019 0.000 1.144 423 P CA 1.037 64.019 63.100 -0.196 0.000 0.783 423 P CB 0.277 31.890 31.700 -0.145 0.000 0.771 424 D N -1.053 119.291 120.400 -0.093 0.000 2.349 424 D HA -0.021 4.618 4.640 -0.001 0.000 0.215 424 D C 1.909 178.147 176.300 -0.105 0.000 1.016 424 D CA 0.214 54.184 54.000 -0.050 0.000 0.870 424 D CB -0.173 40.598 40.800 -0.049 0.000 0.917 424 D HN 0.350 nan 8.370 nan 0.000 0.524 425 R N 0.563 120.913 120.500 -0.250 0.000 2.200 425 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 425 R C 1.185 177.248 176.300 -0.395 0.000 1.127 425 R CA 1.086 56.976 56.100 -0.350 0.000 0.989 425 R CB -0.736 29.282 30.300 -0.469 0.000 0.869 425 R HN 0.239 nan 8.270 nan 0.000 0.459 426 Y N 0.971 121.229 120.300 -0.069 0.000 2.516 426 Y HA 0.107 4.657 4.550 -0.001 0.000 0.291 426 Y C 1.843 177.703 175.900 -0.066 0.000 1.131 426 Y CA 0.341 58.398 58.100 -0.071 0.000 1.281 426 Y CB 0.110 38.514 38.460 -0.094 0.000 1.013 426 Y HN -0.045 nan 8.280 nan 0.000 0.554 427 L N -0.167 121.081 121.223 0.042 0.000 2.599 427 L HA -0.000 4.339 4.340 -0.001 0.000 0.230 427 L C 0.478 177.335 176.870 -0.021 0.000 1.141 427 L CA 0.377 55.222 54.840 0.010 0.000 0.877 427 L CB -0.279 41.781 42.059 0.002 0.000 1.009 427 L HN 0.290 nan 8.230 nan 0.000 0.447 428 Q N -1.201 118.572 119.800 -0.044 0.000 3.018 428 Q HA 0.302 4.642 4.340 -0.001 0.000 0.209 428 Q C -0.821 175.141 176.000 -0.063 0.000 1.036 428 Q CA -0.871 54.899 55.803 -0.056 0.000 0.886 428 Q CB 0.770 29.465 28.738 -0.071 0.000 2.058 428 Q HN -0.101 nan 8.270 nan 0.000 0.452 429 D N 1.510 121.863 120.400 -0.078 0.000 2.317 429 D HA 0.285 4.925 4.640 -0.001 0.000 0.234 429 D C -1.045 175.173 176.300 -0.137 0.000 1.112 429 D CA -0.195 53.751 54.000 -0.090 0.000 0.840 429 D CB 0.440 41.193 40.800 -0.079 0.000 1.078 429 D HN 0.425 nan 8.370 nan 0.000 0.486 430 N N 1.605 120.207 118.700 -0.164 0.000 2.416 430 N HA 0.327 5.067 4.740 -0.001 0.000 0.276 430 N C -2.548 172.759 175.510 -0.338 0.000 1.261 430 N CA -1.471 51.406 53.050 -0.288 0.000 0.790 430 N CB 2.439 40.771 38.487 -0.257 0.000 1.554 430 N HN -0.073 nan 8.380 nan 0.000 0.481 431 P HA -0.085 nan 4.420 nan 0.000 0.225 431 P C 1.237 178.392 177.300 -0.242 0.000 1.148 431 P CA 1.061 63.869 63.100 -0.487 0.000 0.779 431 P CB 0.063 31.281 31.700 -0.804 0.000 0.780 432 A N 1.481 124.207 122.820 -0.156 0.000 1.859 432 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 432 A C 2.447 180.041 177.584 0.017 0.000 1.198 432 A CA 2.917 55.001 52.037 0.078 0.000 0.629 432 A CB -1.514 17.517 19.000 0.051 0.000 0.830 432 A HN 0.392 nan 8.150 nan 0.000 0.446 433 S N -1.142 114.542 115.700 -0.028 0.000 2.446 433 S HA 0.164 4.633 4.470 -0.001 0.000 0.225 433 S C 1.847 176.405 174.600 -0.070 0.000 1.016 433 S CA 0.892 59.067 58.200 -0.041 0.000 0.943 433 S CB -0.471 62.709 63.200 -0.034 0.000 0.786 433 S HN 0.693 nan 8.310 nan 0.000 0.508 434 G N 0.997 109.735 108.800 -0.103 0.000 2.539 434 G HA2 0.224 4.183 3.960 -0.001 0.000 0.215 434 G HA3 0.224 4.183 3.960 -0.001 0.000 0.215 434 G C 0.463 175.301 174.900 -0.104 0.000 1.141 434 G CA -0.169 44.865 45.100 -0.109 0.000 0.806 434 G HN 0.518 nan 8.290 nan 0.000 0.533 435 E N -0.707 119.425 120.200 -0.112 0.000 2.281 435 E HA 0.419 4.769 4.350 -0.001 0.000 0.257 435 E C 0.282 176.806 176.600 -0.128 0.000 0.971 435 E CA -0.818 55.528 56.400 -0.090 0.000 0.839 435 E CB 1.822 31.486 29.700 -0.060 0.000 1.238 435 E HN -0.131 nan 8.360 nan 0.000 0.412 436 K N 0.177 120.452 120.400 -0.207 0.000 2.137 436 K HA 0.102 4.421 4.320 -0.001 0.000 0.202 436 K C 0.554 176.721 176.600 -0.722 0.000 1.052 436 K CA 0.999 56.945 56.287 -0.568 0.000 0.961 436 K CB 0.273 32.259 32.500 -0.857 0.000 0.741 436 K HN 0.411 nan 8.250 nan 0.000 0.452 437 F N -1.080 118.915 119.950 0.076 0.000 2.811 437 F HA 0.288 4.815 4.527 -0.001 0.000 0.342 437 F C 1.043 176.944 175.800 0.168 0.000 1.203 437 F CA -0.513 57.535 58.000 0.079 0.000 1.173 437 F CB 0.838 39.930 39.000 0.154 0.000 1.094 437 F HN -0.121 nan 8.300 nan 0.000 0.510 438 A N -0.542 122.452 122.820 0.289 0.000 2.072 438 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 438 A C -0.101 177.812 177.584 0.548 0.000 1.156 438 A CA 0.951 53.196 52.037 0.346 0.000 0.701 438 A CB -0.193 18.899 19.000 0.154 0.000 0.816 438 A HN 0.390 nan 8.150 nan 0.000 0.458 439 Y N 0.139 120.636 120.300 0.329 0.000 2.426 439 Y HA 0.442 4.992 4.550 -0.001 0.000 0.325 439 Y C -0.314 175.713 175.900 0.213 0.000 0.989 439 Y CA -1.151 57.150 58.100 0.335 0.000 1.284 439 Y CB 1.888 40.592 38.460 0.407 0.000 1.104 439 Y HN 0.181 nan 8.280 nan 0.000 0.481 440 V N 4.879 124.690 119.914 -0.172 0.000 2.793 440 V HA 0.363 4.482 4.120 -0.001 0.000 0.361 440 V C -2.400 173.600 176.094 -0.157 0.000 1.298 440 V CA -0.966 61.270 62.300 -0.107 0.000 1.343 440 V CB 0.658 32.473 31.823 -0.014 0.000 1.410 440 V HN 0.569 nan 8.190 nan 0.000 0.656 441 P HA -0.011 nan 4.420 nan 0.000 0.222 441 P C 0.881 177.927 177.300 -0.422 0.000 1.147 441 P CA 1.317 64.164 63.100 -0.422 0.000 0.790 441 P CB 0.097 31.426 31.700 -0.618 0.000 0.780 442 F N -0.776 119.179 119.950 0.009 0.000 2.682 442 F HA 0.406 4.932 4.527 -0.000 0.000 0.308 442 F C 1.672 177.539 175.800 0.111 0.000 1.093 442 F CA 0.478 58.528 58.000 0.083 0.000 1.244 442 F CB 0.134 39.194 39.000 0.101 0.000 1.052 442 F HN 0.018 nan 8.300 nan 0.000 0.573 443 G N 1.255 110.184 108.800 0.215 0.000 2.693 443 G HA2 0.182 4.141 3.960 -0.001 0.000 0.226 443 G HA3 0.182 4.141 3.960 -0.001 0.000 0.226 443 G C -0.737 174.206 174.900 0.071 0.000 1.354 443 G CA -0.545 44.680 45.100 0.208 0.000 0.873 443 G HN 0.859 nan 8.290 nan 0.000 0.562 444 A N -1.547 121.315 122.820 0.071 0.000 2.612 444 A HA 1.230 5.550 4.320 -0.001 0.000 0.293 444 A C 1.014 178.782 177.584 0.306 0.000 1.075 444 A CA 1.323 53.417 52.037 0.096 0.000 0.680 444 A CB 0.996 19.970 19.000 -0.044 0.000 1.279 444 A HN 3.304 nan 8.150 nan 0.000 0.411 445 G N 0.245 109.191 108.800 0.243 0.000 2.548 445 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.208 445 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.208 445 G C 0.533 175.530 174.900 0.163 0.000 1.308 445 G CA 0.197 45.436 45.100 0.231 0.000 0.924 445 G HN 0.960 nan 8.290 nan 0.000 0.540 446 R N -0.358 120.207 120.500 0.107 0.000 2.200 446 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 446 R C 1.432 177.639 176.300 -0.155 0.000 1.127 446 R CA 1.536 57.607 56.100 -0.049 0.000 0.989 446 R CB -0.211 30.018 30.300 -0.118 0.000 0.869 446 R HN 0.608 nan 8.270 nan 0.000 0.459 447 H N -0.622 118.568 119.070 0.200 0.000 2.542 447 H HA 0.140 4.695 4.556 -0.001 0.000 0.283 447 H C 0.438 175.917 175.328 0.253 0.000 1.059 447 H CA -0.328 55.874 56.048 0.257 0.000 1.162 447 H CB 0.308 30.258 29.762 0.313 0.000 1.539 447 H HN -0.104 nan 8.280 nan 0.000 0.543 448 R N 1.289 121.955 120.500 0.278 0.000 2.678 448 R HA -0.092 4.247 4.340 -0.001 0.000 0.264 448 R C 0.165 176.603 176.300 0.230 0.000 0.995 448 R CA 0.196 56.442 56.100 0.243 0.000 1.098 448 R CB 0.052 30.452 30.300 0.167 0.000 0.949 448 R HN 0.287 nan 8.270 nan 0.000 0.422 449 C N 4.668 124.127 119.300 0.266 0.000 2.652 449 C HA 0.217 4.676 4.460 -0.001 0.000 0.412 449 C C 2.152 177.239 174.990 0.161 0.000 1.294 449 C CA -0.347 58.829 59.018 0.264 0.000 2.127 449 C CB -0.791 27.201 27.740 0.420 0.000 2.691 449 C HN 0.812 nan 8.230 nan 0.000 0.615 450 I N 2.175 122.827 120.570 0.136 0.000 4.057 450 I HA 0.376 4.545 4.170 -0.001 0.000 0.334 450 I C 1.513 177.695 176.117 0.108 0.000 1.308 450 I CA 0.799 62.151 61.300 0.087 0.000 1.125 450 I CB -0.256 37.778 38.000 0.056 0.000 1.034 450 I HN 0.651 nan 8.210 nan 0.000 0.401 451 G N 1.151 110.039 108.800 0.148 0.000 3.088 451 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.217 451 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.217 451 G C 1.230 176.236 174.900 0.177 0.000 1.159 451 G CA 0.382 45.609 45.100 0.212 0.000 0.760 451 G HN 0.526 nan 8.290 nan 0.000 0.550 452 E N 1.500 121.629 120.200 -0.117 0.000 2.048 452 E HA -0.271 4.079 4.350 -0.001 0.000 0.202 452 E C 2.106 178.673 176.600 -0.056 0.000 1.021 452 E CA 1.693 57.782 56.400 -0.518 0.000 0.825 452 E CB -0.163 28.914 29.700 -1.039 0.000 0.756 452 E HN 0.291 nan 8.360 nan 0.000 0.454 453 N N -0.263 118.438 118.700 0.002 0.000 2.120 453 N HA -0.175 4.565 4.740 -0.001 0.000 0.188 453 N C 1.743 177.154 175.510 -0.165 0.000 1.024 453 N CA 1.359 54.405 53.050 -0.006 0.000 0.852 453 N CB -0.531 38.042 38.487 0.142 0.000 1.003 453 N HN 0.275 nan 8.380 nan 0.000 0.424 454 F N 1.786 121.656 119.950 -0.133 0.000 2.146 454 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 454 F C 2.233 178.003 175.800 -0.051 0.000 1.096 454 F CA 1.257 59.161 58.000 -0.160 0.000 1.275 454 F CB -0.314 38.776 39.000 0.149 0.000 1.008 454 F HN 0.009 nan 8.300 nan 0.000 0.480 455 A N -0.557 122.308 122.820 0.074 0.000 1.933 455 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 455 A C 2.029 179.559 177.584 -0.090 0.000 1.175 455 A CA 1.728 53.779 52.037 0.023 0.000 0.628 455 A CB -1.537 17.627 19.000 0.274 0.000 0.814 455 A HN 0.550 nan 8.150 nan 0.000 0.444 456 Y N -0.407 119.835 120.300 -0.097 0.000 2.200 456 Y HA -0.149 4.401 4.550 -0.001 0.000 0.290 456 Y C 2.626 178.427 175.900 -0.165 0.000 1.137 456 Y CA 1.477 59.525 58.100 -0.086 0.000 1.163 456 Y CB -0.358 38.059 38.460 -0.073 0.000 0.988 456 Y HN 0.100 nan 8.280 nan 0.000 0.518 457 V N -0.032 119.793 119.914 -0.149 0.000 2.255 457 V HA -0.389 3.731 4.120 -0.001 0.000 0.247 457 V C 2.316 178.263 176.094 -0.244 0.000 1.051 457 V CA 2.367 64.539 62.300 -0.213 0.000 1.018 457 V CB -0.720 30.883 31.823 -0.367 0.000 0.641 457 V HN 0.412 nan 8.190 nan 0.000 0.445 458 Q N -0.458 119.072 119.800 -0.449 0.000 2.030 458 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 458 Q C 2.141 178.028 176.000 -0.188 0.000 0.986 458 Q CA 2.336 57.904 55.803 -0.392 0.000 0.843 458 Q CB -0.214 28.183 28.738 -0.567 0.000 0.904 458 Q HN 0.665 nan 8.270 nan 0.000 0.420 459 I N 0.171 120.658 120.570 -0.139 0.000 2.394 459 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 459 I C 2.333 178.489 176.117 0.065 0.000 1.136 459 I CA 0.929 62.220 61.300 -0.015 0.000 1.425 459 I CB -0.164 37.821 38.000 -0.026 0.000 1.079 459 I HN 0.138 nan 8.210 nan 0.000 0.425 460 K N 0.509 120.921 120.400 0.021 0.000 1.985 460 K HA -0.141 4.178 4.320 -0.001 0.000 0.210 460 K C 2.164 178.796 176.600 0.054 0.000 1.047 460 K CA 2.177 58.503 56.287 0.065 0.000 0.932 460 K CB -0.343 32.186 32.500 0.048 0.000 0.716 460 K HN 0.259 nan 8.250 nan 0.000 0.439 461 T N 1.779 116.333 114.554 0.000 0.000 2.653 461 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 461 T C 1.955 176.638 174.700 -0.029 0.000 1.035 461 T CA 1.641 63.734 62.100 -0.011 0.000 1.154 461 T CB -0.347 68.501 68.868 -0.033 0.000 0.862 461 T HN 0.120 nan 8.240 nan 0.000 0.441 462 I N -0.797 119.731 120.570 -0.071 0.000 2.113 462 I HA -0.156 4.014 4.170 -0.001 0.000 0.238 462 I C 2.355 178.335 176.117 -0.228 0.000 1.070 462 I CA 1.546 62.743 61.300 -0.173 0.000 1.332 462 I CB -0.305 37.545 38.000 -0.250 0.000 1.044 462 I HN 0.290 nan 8.210 nan 0.000 0.402 463 W N 0.554 121.814 121.300 -0.067 0.000 2.374 463 W HA -0.172 4.487 4.660 -0.001 0.000 0.288 463 W C 2.866 179.374 176.519 -0.018 0.000 1.218 463 W CA 1.052 58.356 57.345 -0.067 0.000 1.245 463 W CB -0.307 29.111 29.460 -0.071 0.000 1.126 463 W HN 0.005 nan 8.180 nan 0.000 0.545 464 S N -0.376 115.437 115.700 0.188 0.000 2.353 464 S HA -0.207 4.262 4.470 -0.001 0.000 0.222 464 S C 1.692 176.352 174.600 0.100 0.000 1.035 464 S CA 2.042 60.324 58.200 0.137 0.000 1.025 464 S CB -0.912 62.336 63.200 0.080 0.000 0.902 464 S HN 0.231 nan 8.310 nan 0.000 0.440 465 T N 2.293 116.863 114.554 0.026 0.000 2.821 465 T HA 0.031 4.380 4.350 -0.001 0.000 0.267 465 T C 1.840 176.505 174.700 -0.059 0.000 1.046 465 T CA 1.096 63.188 62.100 -0.014 0.000 1.139 465 T CB -0.284 68.562 68.868 -0.036 0.000 0.871 465 T HN 0.282 nan 8.240 nan 0.000 0.454 466 M N 0.386 119.903 119.600 -0.138 0.000 2.117 466 M HA -0.002 4.478 4.480 -0.001 0.000 0.262 466 M C 2.160 178.552 176.300 0.153 0.000 1.065 466 M CA 1.524 56.698 55.300 -0.210 0.000 1.114 466 M CB -0.529 31.634 32.600 -0.729 0.000 1.361 466 M HN 0.195 nan 8.290 nan 0.000 0.408 467 L N -0.554 120.845 121.223 0.293 0.000 2.046 467 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 467 L C 2.556 179.533 176.870 0.178 0.000 1.077 467 L CA 1.384 56.437 54.840 0.355 0.000 0.747 467 L CB -0.613 41.690 42.059 0.408 0.000 0.896 467 L HN 0.253 nan 8.230 nan 0.000 0.432 468 R N -0.149 120.462 120.500 0.186 0.000 2.127 468 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 468 R C 2.203 178.455 176.300 -0.081 0.000 1.134 468 R CA 1.190 57.377 56.100 0.146 0.000 0.975 468 R CB -0.364 30.012 30.300 0.127 0.000 0.865 468 R HN 0.367 nan 8.270 nan 0.000 0.447 469 L N -1.497 119.615 121.223 -0.185 0.000 2.162 469 L HA 0.021 4.360 4.340 -0.001 0.000 0.205 469 L C 0.247 176.658 176.870 -0.765 0.000 1.086 469 L CA 0.796 55.328 54.840 -0.513 0.000 0.778 469 L CB 0.120 41.796 42.059 -0.639 0.000 0.928 469 L HN 0.068 nan 8.230 nan 0.000 0.446 470 Y N -1.560 118.633 120.300 -0.180 0.000 2.588 470 Y HA 0.308 4.857 4.550 -0.001 0.000 0.343 470 Y C -0.396 175.298 175.900 -0.344 0.000 1.065 470 Y CA -1.191 56.701 58.100 -0.347 0.000 1.038 470 Y CB 1.668 39.697 38.460 -0.720 0.000 1.297 470 Y HN -0.170 nan 8.280 nan 0.000 0.467 471 E N 2.032 122.147 120.200 -0.141 0.000 2.175 471 E HA 0.516 4.865 4.350 -0.001 0.000 0.278 471 E C -1.858 174.639 176.600 -0.172 0.000 0.969 471 E CA -0.400 55.960 56.400 -0.068 0.000 0.796 471 E CB 0.826 30.503 29.700 -0.039 0.000 1.104 471 E HN 0.427 nan 8.360 nan 0.000 0.395 472 F N 2.149 122.183 119.950 0.140 0.000 2.523 472 F HA 0.515 5.041 4.527 -0.001 0.000 0.329 472 F C 0.272 176.123 175.800 0.085 0.000 1.061 472 F CA -0.594 57.485 58.000 0.131 0.000 0.967 472 F CB 1.756 40.836 39.000 0.134 0.000 1.218 472 F HN 0.363 nan 8.300 nan 0.000 0.480 473 D N 0.860 121.415 120.400 0.258 0.000 2.655 473 D HA 0.366 5.005 4.640 -0.001 0.000 0.229 473 D C -0.968 175.442 176.300 0.183 0.000 1.229 473 D CA -0.435 53.671 54.000 0.176 0.000 0.807 473 D CB 2.740 43.608 40.800 0.113 0.000 1.514 473 D HN 0.258 nan 8.370 nan 0.000 0.444 474 L N 1.170 122.507 121.223 0.190 0.000 2.439 474 L HA 0.343 4.683 4.340 -0.001 0.000 0.269 474 L C 0.485 177.464 176.870 0.181 0.000 1.179 474 L CA -0.329 54.645 54.840 0.224 0.000 0.828 474 L CB 0.420 42.615 42.059 0.226 0.000 1.106 474 L HN 0.232 nan 8.230 nan 0.000 0.467 475 I N 2.703 123.396 120.570 0.204 0.000 2.312 475 I HA 0.051 4.221 4.170 -0.001 0.000 0.291 475 I C -0.078 176.132 176.117 0.154 0.000 1.031 475 I CA -0.050 61.340 61.300 0.151 0.000 1.293 475 I CB 0.471 38.556 38.000 0.142 0.000 1.403 475 I HN 0.652 nan 8.210 nan 0.000 0.484 476 D N 5.552 126.016 120.400 0.107 0.000 2.708 476 D HA -0.206 4.433 4.640 -0.001 0.000 0.236 476 D C 1.157 177.536 176.300 0.131 0.000 1.146 476 D CA 1.310 55.367 54.000 0.095 0.000 0.662 476 D CB -1.140 39.700 40.800 0.068 0.000 1.059 476 D HN 1.124 nan 8.370 nan 0.000 0.428 477 G N -0.313 108.573 108.800 0.143 0.000 2.175 477 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.265 477 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.265 477 G C 0.118 175.142 174.900 0.207 0.000 0.979 477 G CA 0.579 45.771 45.100 0.154 0.000 0.663 477 G HN 0.591 nan 8.290 nan 0.000 0.533 478 Y N 0.411 120.768 120.300 0.095 0.000 2.436 478 Y HA 0.575 5.125 4.550 -0.001 0.000 0.336 478 Y C -0.098 175.861 175.900 0.097 0.000 1.049 478 Y CA -1.939 56.206 58.100 0.076 0.000 1.294 478 Y CB 0.082 38.553 38.460 0.018 0.000 1.179 478 Y HN 0.138 nan 8.280 nan 0.000 0.520 479 F N 9.449 129.045 119.950 -0.590 0.000 2.404 479 F HA 0.516 5.042 4.527 -0.001 0.000 0.354 479 F C -2.239 172.847 175.800 -1.190 0.000 1.122 479 F CA -2.987 54.601 58.000 -0.687 0.000 1.080 479 F CB 0.901 39.730 39.000 -0.286 0.000 1.131 479 F HN 0.471 nan 8.300 nan 0.000 0.471 480 P HA 0.063 nan 4.420 nan 0.000 0.263 480 P C -0.576 176.488 177.300 -0.393 0.000 1.195 480 P CA 0.110 62.515 63.100 -1.158 0.000 0.762 480 P CB 0.404 31.261 31.700 -1.406 0.000 0.799 481 T N -0.181 114.307 114.554 -0.110 0.000 2.847 481 T HA 0.413 4.762 4.350 -0.001 0.000 0.279 481 T C 0.211 174.944 174.700 0.054 0.000 0.984 481 T CA -0.798 61.330 62.100 0.047 0.000 0.988 481 T CB 0.440 69.354 68.868 0.077 0.000 1.040 481 T HN 0.032 nan 8.240 nan 0.000 0.528 482 V N 2.164 122.064 119.914 -0.024 0.000 2.607 482 V HA 0.398 4.518 4.120 -0.001 0.000 0.289 482 V C 0.321 176.202 176.094 -0.354 0.000 1.053 482 V CA -0.959 61.228 62.300 -0.188 0.000 0.996 482 V CB 0.888 32.420 31.823 -0.485 0.000 0.995 482 V HN 0.955 nan 8.190 nan 0.000 0.476 483 N N 2.178 120.688 118.700 -0.317 0.000 2.511 483 N HA 0.316 5.055 4.740 -0.001 0.000 0.249 483 N C -0.273 175.097 175.510 -0.233 0.000 0.971 483 N CA -0.396 52.520 53.050 -0.224 0.000 0.938 483 N CB 0.655 39.084 38.487 -0.097 0.000 1.131 483 N HN 0.602 nan 8.380 nan 0.000 0.505 484 Y N 0.941 121.225 120.300 -0.025 0.000 2.482 484 Y HA -0.035 4.515 4.550 -0.001 0.000 0.270 484 Y C 2.256 178.135 175.900 -0.035 0.000 1.152 484 Y CA 0.422 58.480 58.100 -0.069 0.000 1.292 484 Y CB 0.289 38.673 38.460 -0.126 0.000 1.070 484 Y HN 0.571 nan 8.280 nan 0.000 0.528 485 T N -2.140 112.483 114.554 0.115 0.000 2.592 485 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 485 T C 0.965 175.751 174.700 0.144 0.000 1.060 485 T CA 1.708 63.860 62.100 0.087 0.000 1.167 485 T CB -0.968 67.930 68.868 0.051 0.000 0.863 485 T HN 0.069 nan 8.240 nan 0.000 0.431 486 T N 2.308 116.963 114.554 0.168 0.000 2.875 486 T HA 0.422 4.772 4.350 -0.001 0.000 0.284 486 T C 1.120 175.889 174.700 0.116 0.000 0.995 486 T CA -0.760 61.455 62.100 0.191 0.000 1.060 486 T CB 1.324 70.303 68.868 0.185 0.000 0.967 486 T HN 0.024 nan 8.240 nan 0.000 0.476 487 M N 1.579 121.227 119.600 0.080 0.000 2.521 487 M HA -0.014 4.465 4.480 -0.001 0.000 0.260 487 M C 0.453 176.752 176.300 -0.002 0.000 1.068 487 M CA 0.985 56.301 55.300 0.027 0.000 1.060 487 M CB -1.050 31.540 32.600 -0.018 0.000 1.398 487 M HN 0.561 nan 8.290 nan 0.000 0.473 488 I N -0.109 120.476 120.570 0.024 0.000 2.396 488 I HA 0.033 4.202 4.170 -0.001 0.000 0.289 488 I C 0.700 176.846 176.117 0.048 0.000 1.056 488 I CA -0.379 60.950 61.300 0.047 0.000 1.365 488 I CB -0.018 38.041 38.000 0.100 0.000 1.407 488 I HN 0.032 nan 8.210 nan 0.000 0.509 489 H N 5.822 124.957 119.070 0.108 0.000 4.158 489 H HA -0.026 4.529 4.556 -0.001 0.000 0.186 489 H C 0.101 175.523 175.328 0.157 0.000 0.890 489 H CA 0.257 56.378 56.048 0.122 0.000 1.373 489 H CB -0.731 29.122 29.762 0.153 0.000 1.595 489 H HN 0.647 nan 8.280 nan 0.000 0.739 490 T N 1.878 116.458 114.554 0.043 0.000 2.837 490 T HA 0.343 4.692 4.350 -0.001 0.000 0.285 490 T C -2.648 171.887 174.700 -0.275 0.000 0.984 490 T CA -2.368 59.589 62.100 -0.238 0.000 1.049 490 T CB 2.045 70.790 68.868 -0.205 0.000 0.947 490 T HN 0.150 nan 8.240 nan 0.000 0.472 491 P HA 0.224 nan 4.420 nan 0.000 0.281 491 P C -0.131 176.908 177.300 -0.434 0.000 1.252 491 P CA -0.436 62.169 63.100 -0.826 0.000 0.778 491 P CB 0.464 31.294 31.700 -1.451 0.000 0.895 492 E N 3.402 123.447 120.200 -0.259 0.000 2.265 492 E HA -0.024 4.326 4.350 -0.001 0.000 0.272 492 E C 0.491 177.072 176.600 -0.032 0.000 1.067 492 E CA 0.120 56.465 56.400 -0.092 0.000 0.900 492 E CB -0.200 29.506 29.700 0.010 0.000 1.017 492 E HN 0.584 nan 8.360 nan 0.000 0.431 493 N N 3.769 122.459 118.700 -0.016 0.000 2.671 493 N HA -0.135 4.604 4.740 -0.001 0.000 0.261 493 N C -2.025 173.519 175.510 0.057 0.000 1.053 493 N CA -0.260 52.805 53.050 0.026 0.000 0.732 493 N CB 0.025 38.502 38.487 -0.016 0.000 0.887 493 N HN 0.195 nan 8.380 nan 0.000 0.546 494 P HA 0.142 nan 4.420 nan 0.000 0.220 494 P C -0.174 177.363 177.300 0.394 0.000 1.778 494 P CA -0.066 63.079 63.100 0.076 0.000 0.912 494 P CB -0.100 31.634 31.700 0.057 0.000 1.861 495 V N 1.689 121.790 119.914 0.311 0.000 2.465 495 V HA 0.296 4.416 4.120 -0.001 0.000 0.279 495 V C 0.805 177.106 176.094 0.344 0.000 1.045 495 V CA -0.639 61.819 62.300 0.262 0.000 0.938 495 V CB 1.687 33.595 31.823 0.142 0.000 0.986 495 V HN 0.190 nan 8.190 nan 0.000 0.467 496 I N 4.235 124.953 120.570 0.247 0.000 2.603 496 I HA 0.543 4.713 4.170 -0.001 0.000 0.300 496 I C 0.284 176.530 176.117 0.214 0.000 1.017 496 I CA -0.872 60.554 61.300 0.210 0.000 1.098 496 I CB 1.613 39.653 38.000 0.067 0.000 1.279 496 I HN 0.653 nan 8.210 nan 0.000 0.437 497 R N 5.984 126.593 120.500 0.183 0.000 2.357 497 R HA 0.416 4.755 4.340 -0.001 0.000 0.296 497 R C -1.890 174.488 176.300 0.131 0.000 1.052 497 R CA -0.222 55.926 56.100 0.081 0.000 0.988 497 R CB 0.951 31.271 30.300 0.034 0.000 1.025 497 R HN 0.613 nan 8.270 nan 0.000 0.469 498 Y N 0.776 120.984 120.300 -0.153 0.000 2.544 498 Y HA 0.488 5.037 4.550 -0.001 0.000 0.342 498 Y C -1.704 174.045 175.900 -0.252 0.000 1.062 498 Y CA -1.262 56.645 58.100 -0.322 0.000 1.023 498 Y CB 1.273 39.406 38.460 -0.545 0.000 1.308 498 Y HN 0.622 nan 8.280 nan 0.000 0.457 499 K N 1.128 121.449 120.400 -0.132 0.000 2.482 499 K HA 0.692 5.011 4.320 -0.001 0.000 0.257 499 K C -1.167 175.569 176.600 0.226 0.000 0.969 499 K CA -1.392 54.879 56.287 -0.026 0.000 0.842 499 K CB 2.067 34.521 32.500 -0.076 0.000 1.359 499 K HN 0.664 nan 8.250 nan 0.000 0.441 500 R N 1.671 122.304 120.500 0.221 0.000 2.537 500 R HA -0.005 4.335 4.340 -0.001 0.000 0.281 500 R C -0.446 175.829 176.300 -0.041 0.000 0.988 500 R CA 0.322 56.475 56.100 0.088 0.000 1.077 500 R CB 0.179 30.499 30.300 0.033 0.000 0.932 500 R HN 0.700 nan 8.270 nan 0.000 0.409 501 R N 2.799 123.206 120.500 -0.155 0.000 2.543 501 R HA 0.141 4.481 4.340 -0.001 0.000 0.277 501 R C -0.013 176.193 176.300 -0.157 0.000 1.074 501 R CA 0.298 56.271 56.100 -0.212 0.000 1.076 501 R CB 0.540 30.624 30.300 -0.360 0.000 0.993 501 R HN 0.940 nan 8.270 nan 0.000 0.459 502 S N 0.000 115.619 115.700 -0.134 0.000 2.498 502 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 502 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 502 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517