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 3ld6_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 0.000 176.119 176.094 0.042 0.000 1.182 58 V CA 0.000 62.311 62.300 0.019 0.000 1.235 58 V CB 0.000 31.831 31.823 0.013 0.000 1.184 59 K N 3.117 123.560 120.400 0.072 0.000 2.553 59 K HA 0.759 5.071 4.320 -0.012 0.000 0.250 59 K C -0.110 176.619 176.600 0.216 0.000 0.953 59 K CA -0.179 56.191 56.287 0.138 0.000 0.800 59 K CB 2.224 34.819 32.500 0.158 0.000 1.243 59 K HN 0.762 nan 8.250 nan 0.000 0.435 60 S N 3.503 119.302 115.700 0.165 0.000 2.614 60 S HA 0.447 4.909 4.470 -0.012 0.000 0.265 60 S C -2.411 172.269 174.600 0.132 0.000 1.303 60 S CA -1.172 57.107 58.200 0.131 0.000 1.000 60 S CB 0.456 63.683 63.200 0.046 0.000 0.935 60 S HN 0.483 nan 8.310 nan 0.000 0.551 61 P HA 0.240 nan 4.420 nan 0.000 0.269 61 P C -2.497 174.699 177.300 -0.172 0.000 1.215 61 P CA -1.097 61.821 63.100 -0.304 0.000 0.780 61 P CB -0.737 30.891 31.700 -0.120 0.000 0.898 62 P HA -0.085 nan 4.420 nan 0.000 0.261 62 P C -1.046 176.289 177.300 0.058 0.000 1.173 62 P CA 0.740 63.840 63.100 -0.000 0.000 0.760 62 P CB -0.085 31.654 31.700 0.065 0.000 0.783 63 Y N 3.768 124.040 120.300 -0.046 0.000 2.352 63 Y HA 0.496 5.039 4.550 -0.012 0.000 0.339 63 Y C -0.180 175.622 175.900 -0.162 0.000 0.992 63 Y CA -0.990 57.034 58.100 -0.126 0.000 1.100 63 Y CB 0.984 39.322 38.460 -0.202 0.000 1.192 63 Y HN 0.184 nan 8.280 nan 0.000 0.458 64 I N 7.472 127.552 120.570 -0.815 0.000 2.304 64 I HA 0.194 4.357 4.170 -0.012 0.000 0.291 64 I C -0.742 175.072 176.117 -0.505 0.000 1.018 64 I CA -0.343 60.636 61.300 -0.535 0.000 1.260 64 I CB 0.245 37.908 38.000 -0.562 0.000 1.390 64 I HN 0.462 nan 8.210 nan 0.000 0.475 65 F N 3.990 123.892 119.950 -0.080 0.000 2.410 65 F HA 0.307 4.826 4.527 -0.012 0.000 0.334 65 F C 0.960 176.830 175.800 0.116 0.000 1.134 65 F CA 0.310 58.371 58.000 0.102 0.000 1.227 65 F CB 1.076 40.182 39.000 0.176 0.000 1.194 65 F HN 0.370 nan 8.300 nan 0.000 0.571 66 S N 2.543 118.373 115.700 0.217 0.000 2.547 66 S HA 0.464 4.926 4.470 -0.012 0.000 0.281 66 S C -1.518 173.122 174.600 0.066 0.000 1.118 66 S CA -1.370 56.808 58.200 -0.036 0.000 0.947 66 S CB 1.357 64.307 63.200 -0.416 0.000 1.053 66 S HN 0.412 nan 8.310 nan 0.000 0.482 67 P HA 0.024 nan 4.420 nan 0.000 0.215 67 P C 0.247 177.574 177.300 0.045 0.000 1.157 67 P CA 0.842 63.973 63.100 0.052 0.000 0.863 67 P CB -0.383 31.336 31.700 0.031 0.000 0.787 68 I N 1.677 122.255 120.570 0.012 0.000 2.845 68 I HA -0.055 4.108 4.170 -0.012 0.000 0.290 68 I C -1.102 175.051 176.117 0.060 0.000 1.202 68 I CA -1.078 60.239 61.300 0.029 0.000 1.406 68 I CB -0.468 37.536 38.000 0.006 0.000 1.383 68 I HN -0.034 nan 8.210 nan 0.000 0.549 69 P HA -0.202 nan 4.420 nan 0.000 0.208 69 P C 1.474 178.883 177.300 0.181 0.000 1.195 69 P CA 1.379 64.559 63.100 0.134 0.000 0.927 69 P CB 0.073 31.854 31.700 0.135 0.000 0.778 70 F N -0.504 119.474 119.950 0.046 0.000 2.179 70 F HA 0.036 4.556 4.527 -0.012 0.000 0.292 70 F C 2.089 177.927 175.800 0.063 0.000 1.089 70 F CA 1.048 59.078 58.000 0.051 0.000 1.295 70 F CB -0.937 38.088 39.000 0.042 0.000 1.041 70 F HN -0.304 nan 8.300 nan 0.000 0.487 71 L N 0.012 121.280 121.223 0.074 0.000 2.083 71 L HA 0.015 4.348 4.340 -0.012 0.000 0.209 71 L C 2.067 178.910 176.870 -0.045 0.000 1.083 71 L CA 0.818 55.648 54.840 -0.015 0.000 0.752 71 L CB -1.645 40.459 42.059 0.075 0.000 0.899 71 L HN 0.466 nan 8.230 nan 0.000 0.433 72 G N 0.070 108.854 108.800 -0.027 0.000 2.622 72 G HA2 -0.366 3.586 3.960 -0.012 0.000 0.307 72 G HA3 -0.366 3.586 3.960 -0.012 0.000 0.307 72 G C 0.484 175.319 174.900 -0.108 0.000 1.226 72 G CA 0.505 45.570 45.100 -0.058 0.000 0.997 72 G HN 0.462 nan 8.290 nan 0.000 0.551 73 H N 1.893 121.013 119.070 0.083 0.000 2.566 73 H HA 0.334 4.883 4.556 -0.012 0.000 0.280 73 H C 2.569 177.889 175.328 -0.013 0.000 1.042 73 H CA 1.079 57.163 56.048 0.060 0.000 1.168 73 H CB -0.443 29.340 29.762 0.035 0.000 1.340 73 H HN 0.684 nan 8.280 nan 0.000 0.597 74 A N 1.250 124.112 122.820 0.070 0.000 1.927 74 A HA -0.194 4.119 4.320 -0.012 0.000 0.220 74 A C 2.443 180.048 177.584 0.035 0.000 1.185 74 A CA 1.345 53.405 52.037 0.038 0.000 0.639 74 A CB -0.534 18.483 19.000 0.029 0.000 0.820 74 A HN 0.318 nan 8.150 nan 0.000 0.451 75 I N -0.831 119.764 120.570 0.042 0.000 2.193 75 I HA -0.184 3.979 4.170 -0.012 0.000 0.240 75 I C 2.980 179.117 176.117 0.032 0.000 1.084 75 I CA 0.937 62.255 61.300 0.030 0.000 1.365 75 I CB -0.334 37.687 38.000 0.035 0.000 1.064 75 I HN 0.341 nan 8.210 nan 0.000 0.410 76 A N 0.443 123.322 122.820 0.098 0.000 1.902 76 A HA -0.263 4.050 4.320 -0.012 0.000 0.217 76 A C 2.233 179.870 177.584 0.089 0.000 1.181 76 A CA 1.600 53.745 52.037 0.179 0.000 0.623 76 A CB -0.947 18.293 19.000 0.401 0.000 0.818 76 A HN 0.447 nan 8.150 nan 0.000 0.443 77 F N 0.804 120.549 119.950 -0.341 0.000 2.128 77 F HA 0.087 4.606 4.527 -0.012 0.000 0.295 77 F C 2.389 177.959 175.800 -0.384 0.000 1.100 77 F CA 1.411 59.023 58.000 -0.647 0.000 1.260 77 F CB -0.739 37.732 39.000 -0.881 0.000 1.009 77 F HN 0.219 nan 8.300 nan 0.000 0.476 78 G N 0.745 109.450 108.800 -0.158 0.000 2.476 78 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.218 78 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.218 78 G C 1.815 176.562 174.900 -0.254 0.000 1.164 78 G CA 0.908 45.889 45.100 -0.198 0.000 0.768 78 G HN 0.159 nan 8.290 nan 0.000 0.560 79 K N 0.683 120.975 120.400 -0.180 0.000 2.026 79 K HA -0.032 4.281 4.320 -0.012 0.000 0.208 79 K C 1.031 177.484 176.600 -0.245 0.000 1.048 79 K CA 1.274 57.486 56.287 -0.125 0.000 0.929 79 K CB -0.297 32.172 32.500 -0.052 0.000 0.713 79 K HN 0.487 nan 8.250 nan 0.000 0.439 80 S N -0.676 114.785 115.700 -0.397 0.000 2.423 80 S HA 0.323 4.786 4.470 -0.012 0.000 0.213 80 S C -2.622 171.594 174.600 -0.640 0.000 1.131 80 S CA -1.170 56.692 58.200 -0.564 0.000 1.155 80 S CB 2.029 65.084 63.200 -0.242 0.000 1.202 80 S HN -0.208 nan 8.310 nan 0.000 0.441 81 P HA 0.033 nan 4.420 nan 0.000 0.216 81 P C 1.316 178.280 177.300 -0.560 0.000 1.153 81 P CA 0.662 63.046 63.100 -1.193 0.000 0.848 81 P CB -0.013 30.826 31.700 -1.434 0.000 0.787 82 I N -0.441 119.868 120.570 -0.434 0.000 2.252 82 I HA -0.205 3.958 4.170 -0.012 0.000 0.245 82 I C 2.558 178.598 176.117 -0.129 0.000 1.102 82 I CA 1.438 62.614 61.300 -0.207 0.000 1.385 82 I CB -0.729 37.182 38.000 -0.149 0.000 1.064 82 I HN -0.031 nan 8.210 nan 0.000 0.414 83 E N 1.103 121.215 120.200 -0.147 0.000 2.058 83 E HA -0.279 4.064 4.350 -0.012 0.000 0.194 83 E C 2.181 178.738 176.600 -0.072 0.000 0.997 83 E CA 1.565 57.909 56.400 -0.093 0.000 0.801 83 E CB -0.174 29.471 29.700 -0.092 0.000 0.746 83 E HN 0.419 nan 8.360 nan 0.000 0.450 84 F N 0.868 120.674 119.950 -0.240 0.000 2.069 84 F HA -0.219 4.300 4.527 -0.012 0.000 0.298 84 F C 1.948 177.618 175.800 -0.217 0.000 1.113 84 F CA 1.480 59.337 58.000 -0.239 0.000 1.214 84 F CB -0.041 38.799 39.000 -0.267 0.000 0.978 84 F HN 0.018 nan 8.300 nan 0.000 0.474 85 L N -0.223 121.096 121.223 0.161 0.000 2.201 85 L HA -0.167 4.166 4.340 -0.012 0.000 0.212 85 L C 2.237 179.169 176.870 0.104 0.000 1.105 85 L CA 1.306 56.240 54.840 0.158 0.000 0.775 85 L CB -0.588 41.516 42.059 0.076 0.000 0.913 85 L HN 0.228 nan 8.230 nan 0.000 0.440 86 E N -0.283 119.935 120.200 0.029 0.000 2.122 86 E HA -0.113 4.230 4.350 -0.012 0.000 0.190 86 E C 1.790 178.411 176.600 0.035 0.000 0.977 86 E CA 0.486 56.920 56.400 0.057 0.000 0.820 86 E CB 0.069 29.776 29.700 0.012 0.000 0.770 86 E HN 0.465 nan 8.360 nan 0.000 0.462 87 N N 1.261 119.910 118.700 -0.084 0.000 2.166 87 N HA -0.131 4.602 4.740 -0.012 0.000 0.186 87 N C 1.713 177.095 175.510 -0.213 0.000 1.019 87 N CA 1.245 54.200 53.050 -0.158 0.000 0.856 87 N CB -0.342 38.001 38.487 -0.239 0.000 0.993 87 N HN 0.106 nan 8.380 nan 0.000 0.426 88 A N 0.330 122.958 122.820 -0.319 0.000 1.902 88 A HA -0.184 4.129 4.320 -0.012 0.000 0.217 88 A C 2.145 179.557 177.584 -0.286 0.000 1.181 88 A CA 1.062 52.814 52.037 -0.476 0.000 0.623 88 A CB -1.043 17.321 19.000 -1.060 0.000 0.818 88 A HN 0.367 nan 8.150 nan 0.000 0.443 89 Y N 0.660 120.871 120.300 -0.149 0.000 2.151 89 Y HA -0.245 4.297 4.550 -0.013 0.000 0.284 89 Y C 2.298 178.204 175.900 0.010 0.000 1.166 89 Y CA 2.322 60.461 58.100 0.065 0.000 1.163 89 Y CB -0.341 38.202 38.460 0.137 0.000 0.974 89 Y HN 0.435 nan 8.280 nan 0.000 0.511 90 E N 0.210 120.399 120.200 -0.018 0.000 2.012 90 E HA -0.202 4.141 4.350 -0.012 0.000 0.197 90 E C 2.273 178.741 176.600 -0.220 0.000 1.007 90 E CA 1.696 58.028 56.400 -0.113 0.000 0.816 90 E CB -0.179 29.475 29.700 -0.077 0.000 0.762 90 E HN 0.131 nan 8.360 nan 0.000 0.451 91 K N -0.809 119.411 120.400 -0.299 0.000 2.057 91 K HA -0.121 4.192 4.320 -0.012 0.000 0.207 91 K C 1.727 177.990 176.600 -0.562 0.000 1.049 91 K CA 1.414 57.381 56.287 -0.534 0.000 0.931 91 K CB -0.039 31.911 32.500 -0.917 0.000 0.714 91 K HN 0.324 nan 8.250 nan 0.000 0.440 92 Y N -1.338 118.838 120.300 -0.207 0.000 2.430 92 Y HA 0.218 4.760 4.550 -0.012 0.000 0.254 92 Y C 1.143 177.018 175.900 -0.043 0.000 1.088 92 Y CA 0.156 58.179 58.100 -0.128 0.000 1.267 92 Y CB 1.064 39.410 38.460 -0.189 0.000 1.204 92 Y HN 0.188 nan 8.280 nan 0.000 0.515 93 G N 0.827 109.634 108.800 0.012 0.000 2.582 93 G HA2 -0.205 3.748 3.960 -0.012 0.000 0.222 93 G HA3 -0.205 3.748 3.960 -0.012 0.000 0.222 93 G C -2.295 172.740 174.900 0.225 0.000 1.311 93 G CA -0.470 44.604 45.100 -0.044 0.000 0.915 93 G HN -0.039 nan 8.290 nan 0.000 0.528 94 P HA 0.213 nan 4.420 nan 0.000 0.223 94 P C 0.421 177.930 177.300 0.348 0.000 1.151 94 P CA 1.205 64.582 63.100 0.461 0.000 0.787 94 P CB 0.206 32.120 31.700 0.356 0.000 0.788 95 V N 0.758 120.852 119.914 0.301 0.000 2.569 95 V HA 0.513 4.626 4.120 -0.012 0.000 0.301 95 V C -0.593 175.567 176.094 0.112 0.000 1.044 95 V CA -0.648 61.712 62.300 0.100 0.000 0.874 95 V CB 1.398 33.299 31.823 0.131 0.000 1.002 95 V HN 0.009 nan 8.190 nan 0.000 0.424 96 F N 1.535 121.516 119.950 0.051 0.000 2.741 96 F HA 0.900 5.419 4.527 -0.012 0.000 0.313 96 F C -0.587 175.243 175.800 0.051 0.000 1.153 96 F CA -0.933 57.053 58.000 -0.024 0.000 0.931 96 F CB 1.654 40.601 39.000 -0.089 0.000 1.335 96 F HN 0.211 nan 8.300 nan 0.000 0.460 97 S N 0.898 116.740 115.700 0.238 0.000 2.536 97 S HA 0.862 5.325 4.470 -0.012 0.000 0.287 97 S C -1.384 173.292 174.600 0.126 0.000 1.101 97 S CA -0.676 57.595 58.200 0.119 0.000 0.950 97 S CB 1.815 65.107 63.200 0.154 0.000 1.056 97 S HN 0.864 nan 8.310 nan 0.000 0.481 98 F N -0.977 118.946 119.950 -0.044 0.000 2.745 98 F HA 0.863 5.383 4.527 -0.012 0.000 0.316 98 F C -0.546 175.289 175.800 0.058 0.000 1.155 98 F CA -0.982 56.909 58.000 -0.182 0.000 0.937 98 F CB 1.120 39.990 39.000 -0.217 0.000 1.361 98 F HN 0.510 nan 8.300 nan 0.000 0.472 99 T N -0.217 114.502 114.554 0.275 0.000 2.887 99 T HA 0.778 5.121 4.350 -0.012 0.000 0.288 99 T C -1.079 173.782 174.700 0.269 0.000 1.021 99 T CA -0.675 61.538 62.100 0.189 0.000 1.000 99 T CB 1.642 70.585 68.868 0.124 0.000 1.034 99 T HN 0.827 nan 8.240 nan 0.000 0.467 100 M N 2.745 122.484 119.600 0.231 0.000 2.326 100 M HA 0.442 4.915 4.480 -0.012 0.000 0.292 100 M C -0.275 176.020 176.300 -0.008 0.000 1.081 100 M CA -0.985 54.396 55.300 0.136 0.000 0.919 100 M CB 2.527 35.190 32.600 0.106 0.000 1.634 100 M HN 0.593 nan 8.290 nan 0.000 0.451 101 V N 3.001 122.756 119.914 -0.265 0.000 5.578 101 V HA -0.286 3.826 4.120 -0.012 0.000 0.275 101 V C 1.193 176.787 176.094 -0.834 0.000 0.642 101 V CA 1.631 63.520 62.300 -0.684 0.000 0.613 101 V CB -2.160 29.564 31.823 -0.166 0.000 0.301 101 V HN 1.336 nan 8.190 nan 0.000 0.782 102 G N -0.480 107.839 108.800 -0.801 0.000 2.186 102 G HA2 -0.325 3.628 3.960 -0.012 0.000 0.266 102 G HA3 -0.325 3.628 3.960 -0.012 0.000 0.266 102 G C 0.177 174.966 174.900 -0.185 0.000 0.982 102 G CA 0.920 45.809 45.100 -0.350 0.000 0.670 102 G HN 0.675 nan 8.290 nan 0.000 0.533 103 K N 0.621 120.904 120.400 -0.195 0.000 2.164 103 K HA 0.563 4.875 4.320 -0.012 0.000 0.258 103 K C -0.277 176.043 176.600 -0.466 0.000 0.951 103 K CA -0.351 55.737 56.287 -0.331 0.000 0.844 103 K CB 1.670 33.944 32.500 -0.378 0.000 1.099 103 K HN 0.092 nan 8.250 nan 0.000 0.435 104 T N 2.925 117.121 114.554 -0.597 0.000 2.771 104 T HA 0.513 4.856 4.350 -0.012 0.000 0.281 104 T C -0.448 173.678 174.700 -0.956 0.000 0.982 104 T CA -0.452 61.276 62.100 -0.620 0.000 0.978 104 T CB 0.096 68.643 68.868 -0.534 0.000 0.930 104 T HN 0.194 nan 8.240 nan 0.000 0.447 105 F N 1.237 120.788 119.950 -0.664 0.000 2.480 105 F HA 0.522 5.042 4.527 -0.012 0.000 0.329 105 F C 0.888 176.319 175.800 -0.615 0.000 1.091 105 F CA -0.904 56.686 58.000 -0.683 0.000 0.972 105 F CB 1.775 40.254 39.000 -0.869 0.000 1.150 105 F HN 0.314 nan 8.300 nan 0.000 0.467 106 T N 2.405 116.792 114.554 -0.280 0.000 2.786 106 T HA 0.367 4.710 4.350 -0.012 0.000 0.283 106 T C -1.160 173.363 174.700 -0.296 0.000 0.992 106 T CA -0.488 61.494 62.100 -0.196 0.000 0.954 106 T CB 0.182 69.034 68.868 -0.027 0.000 0.934 106 T HN 0.260 nan 8.240 nan 0.000 0.440 107 Y N 2.563 122.600 120.300 -0.438 0.000 2.323 107 Y HA 0.518 5.060 4.550 -0.012 0.000 0.331 107 Y C 0.163 175.841 175.900 -0.371 0.000 1.092 107 Y CA -0.953 56.893 58.100 -0.423 0.000 1.150 107 Y CB 0.972 39.130 38.460 -0.503 0.000 1.200 107 Y HN 0.427 nan 8.280 nan 0.000 0.472 108 L N 6.076 127.243 121.223 -0.094 0.000 2.295 108 L HA 0.466 4.799 4.340 -0.012 0.000 0.281 108 L C -1.105 175.810 176.870 0.076 0.000 1.018 108 L CA -0.328 54.496 54.840 -0.028 0.000 0.841 108 L CB 0.484 42.488 42.059 -0.093 0.000 1.218 108 L HN 0.406 nan 8.230 nan 0.000 0.424 109 L N 3.110 124.432 121.223 0.165 0.000 2.329 109 L HA 0.911 5.244 4.340 -0.012 0.000 0.279 109 L C 0.572 177.575 176.870 0.220 0.000 1.014 109 L CA -0.720 54.240 54.840 0.201 0.000 0.814 109 L CB 1.763 43.973 42.059 0.251 0.000 1.257 109 L HN 0.766 nan 8.230 nan 0.000 0.424 110 G N 0.950 109.853 108.800 0.171 0.000 2.690 110 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.686 110 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.686 110 G C 0.317 175.371 174.900 0.258 0.000 1.277 110 G CA -0.063 45.160 45.100 0.205 0.000 0.799 110 G HN 0.695 nan 8.290 nan 0.000 0.613 111 S N -0.414 115.455 115.700 0.281 0.000 2.359 111 S HA -0.156 4.307 4.470 -0.012 0.000 0.224 111 S C 1.907 176.742 174.600 0.392 0.000 1.035 111 S CA 2.397 60.825 58.200 0.380 0.000 1.018 111 S CB -0.313 63.054 63.200 0.278 0.000 0.876 111 S HN 0.635 nan 8.310 nan 0.000 0.448 112 D N 1.197 121.763 120.400 0.277 0.000 2.097 112 D HA -0.017 4.616 4.640 -0.012 0.000 0.195 112 D C 2.275 178.699 176.300 0.206 0.000 0.989 112 D CA 1.373 55.517 54.000 0.239 0.000 0.827 112 D CB -0.689 40.221 40.800 0.183 0.000 0.966 112 D HN 0.510 nan 8.370 nan 0.000 0.456 113 A N 1.303 124.236 122.820 0.187 0.000 1.873 113 A HA 0.001 4.314 4.320 -0.012 0.000 0.215 113 A C 2.335 179.951 177.584 0.053 0.000 1.186 113 A CA 2.117 54.233 52.037 0.132 0.000 0.616 113 A CB -0.781 18.311 19.000 0.154 0.000 0.823 113 A HN 0.225 nan 8.150 nan 0.000 0.442 114 A N -0.123 122.731 122.820 0.055 0.000 2.076 114 A HA 0.144 4.457 4.320 -0.012 0.000 0.220 114 A C 2.375 179.809 177.584 -0.250 0.000 1.160 114 A CA 1.883 53.841 52.037 -0.132 0.000 0.653 114 A CB -0.901 18.109 19.000 0.016 0.000 0.801 114 A HN 1.119 nan 8.150 nan 0.000 0.455 115 A N -0.301 122.505 122.820 -0.025 0.000 1.986 115 A HA -0.115 4.198 4.320 -0.012 0.000 0.220 115 A C 2.079 179.625 177.584 -0.064 0.000 1.171 115 A CA 1.763 53.766 52.037 -0.058 0.000 0.640 115 A CB -0.569 18.608 19.000 0.293 0.000 0.811 115 A HN 0.732 nan 8.150 nan 0.000 0.451 116 L N -0.590 120.600 121.223 -0.056 0.000 1.989 116 L HA -0.146 4.187 4.340 -0.012 0.000 0.211 116 L C 2.359 179.162 176.870 -0.112 0.000 1.071 116 L CA 2.298 57.106 54.840 -0.053 0.000 0.749 116 L CB -0.427 41.609 42.059 -0.039 0.000 0.890 116 L HN 0.476 nan 8.230 nan 0.000 0.431 117 L N -1.692 119.382 121.223 -0.248 0.000 2.027 117 L HA -0.183 4.150 4.340 -0.012 0.000 0.206 117 L C 2.331 179.076 176.870 -0.209 0.000 1.074 117 L CA 1.522 56.188 54.840 -0.291 0.000 0.745 117 L CB -0.354 41.418 42.059 -0.479 0.000 0.898 117 L HN 0.241 nan 8.230 nan 0.000 0.433 118 F N 0.093 119.922 119.950 -0.203 0.000 2.186 118 F HA -0.185 4.335 4.527 -0.011 0.000 0.299 118 F C 2.133 177.874 175.800 -0.098 0.000 1.090 118 F CA 0.836 58.695 58.000 -0.235 0.000 1.307 118 F CB -0.250 38.324 39.000 -0.710 0.000 1.019 118 F HN 0.244 nan 8.300 nan 0.000 0.489 119 N N 0.003 118.759 118.700 0.093 0.000 2.424 119 N HA -0.037 4.696 4.740 -0.012 0.000 0.178 119 N C 0.756 176.319 175.510 0.088 0.000 1.060 119 N CA 0.590 53.711 53.050 0.117 0.000 0.901 119 N CB -0.213 38.349 38.487 0.124 0.000 0.979 119 N HN 0.150 nan 8.380 nan 0.000 0.451 120 S N 0.500 116.239 115.700 0.064 0.000 2.603 120 S HA 0.251 4.713 4.470 -0.012 0.000 0.268 120 S C 0.252 174.894 174.600 0.070 0.000 1.317 120 S CA -0.560 57.672 58.200 0.053 0.000 1.012 120 S CB 1.525 64.740 63.200 0.025 0.000 0.926 120 S HN -0.036 nan 8.310 nan 0.000 0.539 121 K N 1.123 121.557 120.400 0.057 0.000 2.126 121 K HA 0.176 4.488 4.320 -0.012 0.000 0.257 121 K C 0.905 177.552 176.600 0.078 0.000 1.007 121 K CA -0.415 55.908 56.287 0.060 0.000 0.928 121 K CB 0.284 32.811 32.500 0.045 0.000 1.013 121 K HN 0.710 nan 8.250 nan 0.000 0.473 122 N N 1.718 120.476 118.700 0.096 0.000 2.309 122 N HA -0.149 4.583 4.740 -0.012 0.000 0.182 122 N C 0.810 176.378 175.510 0.097 0.000 1.018 122 N CA 1.390 54.528 53.050 0.146 0.000 0.876 122 N CB 0.239 38.839 38.487 0.188 0.000 0.972 122 N HN 0.495 nan 8.380 nan 0.000 0.434 123 E N -0.166 120.074 120.200 0.066 0.000 2.110 123 E HA -0.146 4.197 4.350 -0.012 0.000 0.193 123 E C 1.107 177.722 176.600 0.025 0.000 0.988 123 E CA 1.316 57.741 56.400 0.042 0.000 0.804 123 E CB 0.003 29.723 29.700 0.033 0.000 0.745 123 E HN 0.482 nan 8.360 nan 0.000 0.458 124 D N 0.080 120.494 120.400 0.025 0.000 2.146 124 D HA 0.002 4.635 4.640 -0.012 0.000 0.209 124 D C 0.459 176.755 176.300 -0.006 0.000 0.973 124 D CA 0.759 54.763 54.000 0.006 0.000 0.860 124 D CB 0.182 40.987 40.800 0.008 0.000 1.015 124 D HN 0.110 nan 8.370 nan 0.000 0.465 125 L N 1.876 123.103 121.223 0.006 0.000 2.301 125 L HA 0.275 4.608 4.340 -0.012 0.000 0.278 125 L C -0.028 176.848 176.870 0.010 0.000 1.022 125 L CA -0.468 54.361 54.840 -0.017 0.000 0.854 125 L CB 1.210 43.248 42.059 -0.034 0.000 1.226 125 L HN -0.074 nan 8.230 nan 0.000 0.429 126 N N 1.764 120.447 118.700 -0.028 0.000 2.421 126 N HA 0.396 5.129 4.740 -0.012 0.000 0.285 126 N C 0.313 175.745 175.510 -0.131 0.000 1.027 126 N CA 0.012 53.057 53.050 -0.008 0.000 0.918 126 N CB 2.350 40.833 38.487 -0.007 0.000 1.152 126 N HN 0.662 nan 8.380 nan 0.000 0.485 127 A N 3.711 126.453 122.820 -0.130 0.000 1.956 127 A HA 0.034 4.346 4.320 -0.012 0.000 0.212 127 A C 1.586 178.952 177.584 -0.364 0.000 1.188 127 A CA 0.658 52.432 52.037 -0.439 0.000 0.675 127 A CB -0.184 18.528 19.000 -0.480 0.000 0.845 127 A HN 0.774 nan 8.150 nan 0.000 0.455 128 E N 1.331 121.526 120.200 -0.007 0.000 2.070 128 E HA -0.216 4.126 4.350 -0.012 0.000 0.197 128 E C 1.209 177.761 176.600 -0.080 0.000 1.004 128 E CA 1.555 57.981 56.400 0.044 0.000 0.805 128 E CB -0.344 29.445 29.700 0.149 0.000 0.744 128 E HN 0.502 nan 8.360 nan 0.000 0.451 129 D N -0.162 120.178 120.400 -0.100 0.000 2.228 129 D HA -0.135 4.498 4.640 -0.012 0.000 0.203 129 D C 1.903 178.107 176.300 -0.160 0.000 0.988 129 D CA 1.717 55.647 54.000 -0.116 0.000 0.864 129 D CB 0.038 40.773 40.800 -0.108 0.000 0.928 129 D HN 0.333 nan 8.370 nan 0.000 0.469 130 V N -3.441 116.337 119.914 -0.226 0.000 3.379 130 V HA 0.119 4.232 4.120 -0.012 0.000 0.249 130 V C 1.810 177.914 176.094 0.018 0.000 1.184 130 V CA 0.191 62.407 62.300 -0.140 0.000 1.106 130 V CB -0.822 30.894 31.823 -0.178 0.000 0.826 130 V HN 0.132 nan 8.190 nan 0.000 0.465 131 Y N 0.219 120.404 120.300 -0.192 0.000 2.503 131 Y HA 0.119 4.661 4.550 -0.012 0.000 0.277 131 Y C 3.009 178.759 175.900 -0.250 0.000 1.102 131 Y CA 0.558 58.479 58.100 -0.299 0.000 1.261 131 Y CB 0.405 38.391 38.460 -0.791 0.000 1.096 131 Y HN 0.229 nan 8.280 nan 0.000 0.546 132 S N 0.918 116.591 115.700 -0.044 0.000 2.374 132 S HA -0.241 4.222 4.470 -0.012 0.000 0.227 132 S C 1.963 176.510 174.600 -0.089 0.000 1.037 132 S CA 1.809 59.999 58.200 -0.016 0.000 1.024 132 S CB -0.140 63.061 63.200 0.003 0.000 0.861 132 S HN 0.449 nan 8.310 nan 0.000 0.456 133 R N 0.627 121.050 120.500 -0.129 0.000 2.127 133 R HA 0.001 4.334 4.340 -0.012 0.000 0.238 133 R C 2.235 178.395 176.300 -0.233 0.000 1.134 133 R CA 1.425 57.417 56.100 -0.181 0.000 0.975 133 R CB -0.515 29.649 30.300 -0.227 0.000 0.865 133 R HN 0.369 nan 8.270 nan 0.000 0.447 134 L N -0.354 120.727 121.223 -0.236 0.000 2.068 134 L HA -0.070 4.263 4.340 -0.012 0.000 0.204 134 L C 2.259 178.824 176.870 -0.508 0.000 1.076 134 L CA 1.313 55.900 54.840 -0.422 0.000 0.753 134 L CB -0.338 41.392 42.059 -0.548 0.000 0.910 134 L HN 0.203 nan 8.230 nan 0.000 0.439 135 T N -1.397 112.929 114.554 -0.381 0.000 2.814 135 T HA -0.113 4.230 4.350 -0.012 0.000 0.254 135 T C 1.859 176.312 174.700 -0.412 0.000 1.037 135 T CA 1.676 63.513 62.100 -0.438 0.000 1.143 135 T CB -0.004 68.854 68.868 -0.018 0.000 0.866 135 T HN 0.296 nan 8.240 nan 0.000 0.431 136 T N 2.595 117.042 114.554 -0.180 0.000 2.684 136 T HA -0.080 4.263 4.350 -0.012 0.000 0.267 136 T C -0.671 173.903 174.700 -0.210 0.000 1.036 136 T CA 1.294 63.326 62.100 -0.112 0.000 1.148 136 T CB -1.346 67.487 68.868 -0.058 0.000 0.863 136 T HN 0.341 nan 8.240 nan 0.000 0.436 137 P HA -0.007 nan 4.420 nan 0.000 0.219 137 P C 1.437 178.510 177.300 -0.378 0.000 1.146 137 P CA 0.586 63.492 63.100 -0.323 0.000 0.808 137 P CB -0.137 31.379 31.700 -0.308 0.000 0.779 138 V N -1.969 117.756 119.914 -0.315 0.000 2.426 138 V HA -0.069 4.044 4.120 -0.012 0.000 0.242 138 V C 2.016 178.173 176.094 0.106 0.000 1.036 138 V CA 1.452 63.661 62.300 -0.153 0.000 1.044 138 V CB -1.121 30.598 31.823 -0.173 0.000 0.688 138 V HN 0.035 nan 8.190 nan 0.000 0.462 139 F N 0.510 120.541 119.950 0.135 0.000 2.416 139 F HA 0.471 4.991 4.527 -0.012 0.000 0.296 139 F C 1.483 177.440 175.800 0.262 0.000 1.099 139 F CA 0.578 58.695 58.000 0.194 0.000 1.427 139 F CB -0.002 39.086 39.000 0.146 0.000 1.079 139 F HN 0.370 nan 8.300 nan 0.000 0.536 140 G N 1.097 110.040 108.800 0.237 0.000 2.661 140 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.685 140 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.685 140 G C -0.888 174.103 174.900 0.152 0.000 1.298 140 G CA -1.130 44.081 45.100 0.186 0.000 0.855 140 G HN 0.061 nan 8.290 nan 0.000 0.560 141 K N 0.030 120.508 120.400 0.131 0.000 2.276 141 K HA 0.446 4.758 4.320 -0.012 0.000 0.259 141 K C 1.430 178.099 176.600 0.116 0.000 1.001 141 K CA 0.790 57.137 56.287 0.100 0.000 0.927 141 K CB 0.538 33.090 32.500 0.087 0.000 0.969 141 K HN 2.311 nan 8.250 nan 0.000 0.490 142 G N -0.228 108.626 108.800 0.090 0.000 2.160 142 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.251 142 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.251 142 G C -0.346 174.617 174.900 0.105 0.000 1.008 142 G CA 0.139 45.295 45.100 0.094 0.000 0.724 142 G HN 0.399 nan 8.290 nan 0.000 0.514 143 V N -1.472 118.488 119.914 0.077 0.000 3.012 143 V HA 0.801 4.914 4.120 -0.012 0.000 0.307 143 V C 1.111 177.140 176.094 -0.107 0.000 1.166 143 V CA 0.914 63.244 62.300 0.049 0.000 0.974 143 V CB 1.436 33.326 31.823 0.111 0.000 1.040 143 V HN 2.286 nan 8.190 nan 0.000 0.428 144 A N 4.428 127.006 122.820 -0.403 0.000 5.093 144 A HA -0.325 3.988 4.320 -0.012 0.000 0.329 144 A C 0.594 177.463 177.584 -1.192 0.000 1.836 144 A CA 2.315 53.597 52.037 -1.259 0.000 0.707 144 A CB -1.850 16.825 19.000 -0.542 0.000 1.389 144 A HN 1.454 nan 8.150 nan 0.000 0.383 145 Y N 0.603 120.715 120.300 -0.312 0.000 2.571 145 Y HA 0.390 4.932 4.550 -0.012 0.000 0.275 145 Y C 1.606 177.482 175.900 -0.041 0.000 1.179 145 Y CA 0.571 58.600 58.100 -0.118 0.000 1.242 145 Y CB 0.231 38.709 38.460 0.031 0.000 1.126 145 Y HN 0.629 nan 8.280 nan 0.000 0.524 146 D N 0.117 120.544 120.400 0.045 0.000 2.367 146 D HA 0.024 4.657 4.640 -0.012 0.000 0.207 146 D C 0.163 176.491 176.300 0.047 0.000 1.034 146 D CA 0.354 54.386 54.000 0.053 0.000 0.861 146 D CB 0.593 41.423 40.800 0.049 0.000 0.943 146 D HN 0.063 nan 8.370 nan 0.000 0.515 147 V N -2.325 117.611 119.914 0.036 0.000 2.919 147 V HA 0.701 4.814 4.120 -0.012 0.000 0.316 147 V C -2.549 173.599 176.094 0.090 0.000 1.077 147 V CA -2.336 59.999 62.300 0.059 0.000 0.977 147 V CB 1.168 33.033 31.823 0.071 0.000 1.039 147 V HN -0.221 nan 8.190 nan 0.000 0.441 148 P HA 0.147 nan 4.420 nan 0.000 0.266 148 P C 0.601 178.000 177.300 0.164 0.000 1.195 148 P CA 0.427 63.594 63.100 0.112 0.000 0.768 148 P CB 0.323 32.070 31.700 0.078 0.000 0.838 149 N N 4.016 122.834 118.700 0.197 0.000 2.091 149 N HA -0.172 4.560 4.740 -0.012 0.000 0.193 149 N C -0.929 174.700 175.510 0.197 0.000 1.021 149 N CA 1.960 55.163 53.050 0.256 0.000 0.862 149 N CB -1.098 37.529 38.487 0.233 0.000 1.018 149 N HN 0.407 nan 8.380 nan 0.000 0.429 150 P HA -0.099 nan 4.420 nan 0.000 0.218 150 P C 1.253 178.636 177.300 0.139 0.000 1.148 150 P CA 0.772 63.934 63.100 0.103 0.000 0.822 150 P CB 0.103 31.849 31.700 0.075 0.000 0.784 151 V N -0.988 119.026 119.914 0.166 0.000 2.379 151 V HA -0.209 3.904 4.120 -0.012 0.000 0.245 151 V C 2.146 178.429 176.094 0.314 0.000 1.044 151 V CA 1.496 63.922 62.300 0.210 0.000 1.036 151 V CB -1.281 30.625 31.823 0.139 0.000 0.664 151 V HN 0.096 nan 8.190 nan 0.000 0.453 152 F N 0.068 120.075 119.950 0.096 0.000 2.171 152 F HA -0.205 4.315 4.527 -0.011 0.000 0.300 152 F C 2.146 177.976 175.800 0.049 0.000 1.090 152 F CA 1.249 59.286 58.000 0.061 0.000 1.293 152 F CB 0.114 39.133 39.000 0.032 0.000 1.013 152 F HN 0.087 nan 8.300 nan 0.000 0.486 153 L N 0.141 121.389 121.223 0.041 0.000 2.056 153 L HA -0.218 4.115 4.340 -0.012 0.000 0.207 153 L C 2.321 179.170 176.870 -0.035 0.000 1.078 153 L CA 1.445 56.225 54.840 -0.100 0.000 0.749 153 L CB -0.767 41.260 42.059 -0.054 0.000 0.901 153 L HN 0.150 nan 8.230 nan 0.000 0.433 154 E N -0.166 120.074 120.200 0.067 0.000 2.077 154 E HA -0.283 4.059 4.350 -0.012 0.000 0.193 154 E C 2.234 178.836 176.600 0.003 0.000 0.989 154 E CA 1.206 57.647 56.400 0.069 0.000 0.800 154 E CB -0.099 29.732 29.700 0.218 0.000 0.746 154 E HN 0.527 nan 8.360 nan 0.000 0.452 155 Q N 0.778 120.625 119.800 0.078 0.000 2.061 155 Q HA -0.177 4.156 4.340 -0.012 0.000 0.204 155 Q C 2.035 178.033 176.000 -0.004 0.000 0.984 155 Q CA 1.441 57.279 55.803 0.060 0.000 0.846 155 Q CB 0.039 28.928 28.738 0.251 0.000 0.902 155 Q HN 0.116 nan 8.270 nan 0.000 0.421 156 K N 0.524 120.872 120.400 -0.085 0.000 2.097 156 K HA -0.181 4.131 4.320 -0.012 0.000 0.206 156 K C 2.059 178.605 176.600 -0.091 0.000 1.049 156 K CA 1.194 57.391 56.287 -0.151 0.000 0.933 156 K CB -0.098 32.209 32.500 -0.322 0.000 0.717 156 K HN 0.095 nan 8.250 nan 0.000 0.442 157 K N 1.288 121.641 120.400 -0.079 0.000 2.097 157 K HA -0.147 4.166 4.320 -0.012 0.000 0.206 157 K C 1.930 178.492 176.600 -0.063 0.000 1.049 157 K CA 1.441 57.691 56.287 -0.062 0.000 0.933 157 K CB -0.049 32.422 32.500 -0.048 0.000 0.717 157 K HN 0.111 nan 8.250 nan 0.000 0.442 158 M N 0.915 120.470 119.600 -0.076 0.000 2.099 158 M HA -0.106 4.367 4.480 -0.012 0.000 0.262 158 M C 2.362 178.626 176.300 -0.060 0.000 1.067 158 M CA 1.387 56.638 55.300 -0.082 0.000 1.124 158 M CB -0.376 32.152 32.600 -0.120 0.000 1.353 158 M HN 0.063 nan 8.290 nan 0.000 0.410 159 L N 0.018 121.212 121.223 -0.049 0.000 2.012 159 L HA -0.235 4.098 4.340 -0.012 0.000 0.210 159 L C 2.792 179.644 176.870 -0.030 0.000 1.073 159 L CA 1.193 56.011 54.840 -0.037 0.000 0.748 159 L CB -0.819 41.225 42.059 -0.025 0.000 0.891 159 L HN 0.272 nan 8.230 nan 0.000 0.431 160 K N 0.445 120.827 120.400 -0.030 0.000 2.034 160 K HA -0.229 4.084 4.320 -0.012 0.000 0.214 160 K C 2.305 178.878 176.600 -0.045 0.000 1.051 160 K CA 2.168 58.442 56.287 -0.022 0.000 0.931 160 K CB -0.423 32.060 32.500 -0.028 0.000 0.715 160 K HN 0.456 nan 8.250 nan 0.000 0.446 161 S N -0.905 114.761 115.700 -0.057 0.000 2.465 161 S HA -0.092 4.371 4.470 -0.012 0.000 0.241 161 S C 1.956 176.503 174.600 -0.089 0.000 1.000 161 S CA 1.290 59.443 58.200 -0.078 0.000 0.964 161 S CB -0.355 62.803 63.200 -0.069 0.000 0.763 161 S HN 0.390 nan 8.310 nan 0.000 0.512 162 G N 0.868 109.639 108.800 -0.047 0.000 2.662 162 G HA2 0.287 4.240 3.960 -0.012 0.000 0.212 162 G HA3 0.287 4.240 3.960 -0.012 0.000 0.212 162 G C 0.672 175.564 174.900 -0.014 0.000 1.141 162 G CA -0.267 44.850 45.100 0.029 0.000 0.797 162 G HN 0.536 nan 8.290 nan 0.000 0.531 163 L N 2.960 124.124 121.223 -0.098 0.000 2.480 163 L HA 0.272 4.605 4.340 -0.012 0.000 0.243 163 L C 0.135 176.663 176.870 -0.569 0.000 1.315 163 L CA -0.452 54.273 54.840 -0.193 0.000 1.231 163 L CB -0.776 41.375 42.059 0.154 0.000 1.444 163 L HN 0.350 nan 8.230 nan 0.000 0.409 164 N N -0.182 118.002 118.700 -0.859 0.000 2.402 164 N HA 0.403 5.136 4.740 -0.012 0.000 0.294 164 N C 0.946 175.849 175.510 -1.012 0.000 1.203 164 N CA -0.915 51.674 53.050 -0.768 0.000 0.838 164 N CB 1.922 40.115 38.487 -0.490 0.000 1.306 164 N HN -0.005 nan 8.380 nan 0.000 0.510 165 I N 0.642 120.878 120.570 -0.557 0.000 2.194 165 I HA -0.319 3.844 4.170 -0.012 0.000 0.246 165 I C 2.612 178.441 176.117 -0.480 0.000 1.093 165 I CA 1.974 62.981 61.300 -0.488 0.000 1.355 165 I CB -0.481 37.331 38.000 -0.314 0.000 1.046 165 I HN 0.764 nan 8.210 nan 0.000 0.413 166 A N 0.024 122.580 122.820 -0.440 0.000 1.908 166 A HA -0.258 4.055 4.320 -0.012 0.000 0.218 166 A C 2.108 179.505 177.584 -0.312 0.000 1.181 166 A CA 1.921 53.743 52.037 -0.357 0.000 0.627 166 A CB -1.120 17.654 19.000 -0.377 0.000 0.818 166 A HN 0.542 nan 8.150 nan 0.000 0.445 167 H N -2.737 116.069 119.070 -0.439 0.000 2.403 167 H HA 0.017 4.565 4.556 -0.012 0.000 0.298 167 H C 1.759 176.645 175.328 -0.736 0.000 1.059 167 H CA 0.784 56.504 56.048 -0.547 0.000 1.363 167 H CB -0.058 29.387 29.762 -0.527 0.000 1.410 167 H HN 0.481 nan 8.280 nan 0.000 0.528 168 F N 1.723 121.423 119.950 -0.416 0.000 2.161 168 F HA -0.150 4.370 4.527 -0.012 0.000 0.300 168 F C 2.126 177.826 175.800 -0.167 0.000 1.089 168 F CA 1.128 58.976 58.000 -0.253 0.000 1.282 168 F CB -0.478 38.374 39.000 -0.246 0.000 1.010 168 F HN 0.040 nan 8.300 nan 0.000 0.485 169 K N -0.185 120.170 120.400 -0.075 0.000 2.097 169 K HA -0.183 4.130 4.320 -0.012 0.000 0.205 169 K C 2.013 178.633 176.600 0.034 0.000 1.050 169 K CA 1.265 57.555 56.287 0.005 0.000 0.938 169 K CB -0.277 32.191 32.500 -0.053 0.000 0.718 169 K HN 0.362 nan 8.250 nan 0.000 0.442 170 Q N -0.452 119.334 119.800 -0.023 0.000 2.119 170 Q HA -0.135 4.198 4.340 -0.012 0.000 0.201 170 Q C 1.829 177.898 176.000 0.116 0.000 0.972 170 Q CA 1.344 57.159 55.803 0.020 0.000 0.847 170 Q CB -0.086 28.651 28.738 -0.003 0.000 0.903 170 Q HN 0.564 nan 8.270 nan 0.000 0.433 171 H N -0.650 118.503 119.070 0.138 0.000 2.293 171 H HA -0.131 4.418 4.556 -0.012 0.000 0.300 171 H C 2.281 177.651 175.328 0.071 0.000 1.082 171 H CA 1.115 57.249 56.048 0.142 0.000 1.308 171 H CB 0.057 30.006 29.762 0.311 0.000 1.375 171 H HN 0.008 nan 8.280 nan 0.000 0.495 172 V N 0.805 120.856 119.914 0.227 0.000 2.233 172 V HA -0.355 3.758 4.120 -0.012 0.000 0.252 172 V C 2.685 178.818 176.094 0.065 0.000 1.063 172 V CA 2.323 64.701 62.300 0.129 0.000 1.032 172 V CB -0.763 31.149 31.823 0.149 0.000 0.645 172 V HN 0.599 nan 8.190 nan 0.000 0.446 173 S N -0.831 114.904 115.700 0.058 0.000 2.453 173 S HA -0.053 4.410 4.470 -0.012 0.000 0.231 173 S C 1.872 176.461 174.600 -0.018 0.000 1.005 173 S CA 1.302 59.516 58.200 0.023 0.000 0.949 173 S CB -0.525 62.691 63.200 0.027 0.000 0.774 173 S HN 0.530 nan 8.310 nan 0.000 0.510 174 I N 1.081 121.624 120.570 -0.045 0.000 2.163 174 I HA -0.102 4.060 4.170 -0.012 0.000 0.240 174 I C 2.314 178.338 176.117 -0.154 0.000 1.081 174 I CA 1.399 62.587 61.300 -0.186 0.000 1.353 174 I CB -0.295 37.516 38.000 -0.315 0.000 1.054 174 I HN 0.304 nan 8.210 nan 0.000 0.407 175 I N 0.303 120.825 120.570 -0.081 0.000 2.252 175 I HA -0.274 3.888 4.170 -0.012 0.000 0.245 175 I C 2.597 178.684 176.117 -0.050 0.000 1.102 175 I CA 1.314 62.572 61.300 -0.071 0.000 1.385 175 I CB -0.426 37.535 38.000 -0.065 0.000 1.064 175 I HN 0.293 nan 8.210 nan 0.000 0.414 176 E N 1.620 121.802 120.200 -0.029 0.000 2.051 176 E HA -0.293 4.050 4.350 -0.012 0.000 0.192 176 E C 2.243 178.839 176.600 -0.006 0.000 0.991 176 E CA 1.414 57.804 56.400 -0.015 0.000 0.799 176 E CB 0.030 29.728 29.700 -0.003 0.000 0.748 176 E HN 0.321 nan 8.360 nan 0.000 0.449 177 K N 0.252 120.646 120.400 -0.010 0.000 2.032 177 K HA -0.191 4.122 4.320 -0.012 0.000 0.209 177 K C 2.115 178.726 176.600 0.018 0.000 1.048 177 K CA 1.600 57.889 56.287 0.004 0.000 0.927 177 K CB 0.013 32.511 32.500 -0.003 0.000 0.712 177 K HN 0.108 nan 8.250 nan 0.000 0.441 178 E N -0.019 120.182 120.200 0.002 0.000 2.097 178 E HA -0.175 4.168 4.350 -0.012 0.000 0.196 178 E C 2.048 178.670 176.600 0.037 0.000 1.000 178 E CA 1.729 58.142 56.400 0.021 0.000 0.804 178 E CB -0.379 29.317 29.700 -0.008 0.000 0.740 178 E HN 0.409 nan 8.360 nan 0.000 0.454 179 T N 1.760 116.330 114.554 0.027 0.000 2.674 179 T HA -0.114 4.229 4.350 -0.012 0.000 0.265 179 T C 1.876 176.691 174.700 0.191 0.000 1.039 179 T CA 1.135 63.295 62.100 0.099 0.000 1.150 179 T CB -0.075 68.812 68.868 0.032 0.000 0.864 179 T HN 0.127 nan 8.240 nan 0.000 0.427 180 K N 1.067 121.524 120.400 0.094 0.000 2.032 180 K HA -0.142 4.171 4.320 -0.012 0.000 0.209 180 K C 2.420 179.077 176.600 0.096 0.000 1.048 180 K CA 1.411 57.745 56.287 0.079 0.000 0.927 180 K CB -0.206 32.312 32.500 0.031 0.000 0.712 180 K HN 0.523 nan 8.250 nan 0.000 0.441 181 E N -0.064 120.182 120.200 0.077 0.000 2.072 181 E HA -0.215 4.128 4.350 -0.012 0.000 0.191 181 E C 2.030 178.654 176.600 0.040 0.000 0.985 181 E CA 1.067 57.501 56.400 0.057 0.000 0.801 181 E CB -0.304 29.427 29.700 0.051 0.000 0.750 181 E HN 0.349 nan 8.360 nan 0.000 0.452 182 Y N 0.496 120.742 120.300 -0.090 0.000 2.165 182 Y HA -0.213 4.330 4.550 -0.012 0.000 0.286 182 Y C 1.675 177.389 175.900 -0.312 0.000 1.155 182 Y CA 1.510 59.467 58.100 -0.239 0.000 1.164 182 Y CB -0.221 37.998 38.460 -0.401 0.000 0.978 182 Y HN -0.085 nan 8.280 nan 0.000 0.513 183 F N 0.295 120.188 119.950 -0.096 0.000 2.797 183 F HA 0.048 4.568 4.527 -0.012 0.000 0.302 183 F C 1.939 177.738 175.800 -0.002 0.000 1.130 183 F CA 0.396 58.284 58.000 -0.187 0.000 1.387 183 F CB -0.111 38.798 39.000 -0.151 0.000 1.107 183 F HN 0.087 nan 8.300 nan 0.000 0.577 184 E N -0.008 120.257 120.200 0.108 0.000 2.153 184 E HA -0.189 4.154 4.350 -0.012 0.000 0.194 184 E C 2.231 178.907 176.600 0.126 0.000 0.988 184 E CA 1.443 57.911 56.400 0.113 0.000 0.811 184 E CB -0.050 29.680 29.700 0.050 0.000 0.746 184 E HN 0.347 nan 8.360 nan 0.000 0.466 185 S N -0.565 115.164 115.700 0.049 0.000 2.515 185 S HA -0.119 4.344 4.470 -0.012 0.000 0.231 185 S C 1.252 176.005 174.600 0.255 0.000 0.987 185 S CA 0.133 58.377 58.200 0.075 0.000 0.936 185 S CB -0.241 62.919 63.200 -0.066 0.000 0.766 185 S HN 0.322 nan 8.310 nan 0.000 0.528 186 W N 2.480 123.807 121.300 0.045 0.000 2.658 186 W HA 0.457 5.110 4.660 -0.012 0.000 0.263 186 W C 1.675 178.360 176.519 0.277 0.000 1.274 186 W CA 0.185 57.599 57.345 0.115 0.000 1.343 186 W CB -0.904 28.559 29.460 0.004 0.000 1.106 186 W HN 0.597 nan 8.180 nan 0.000 0.615 187 G N 0.656 109.736 108.800 0.467 0.000 2.697 187 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.240 187 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.240 187 G C 0.770 175.936 174.900 0.443 0.000 1.346 187 G CA 0.155 45.459 45.100 0.338 0.000 0.887 187 G HN 0.104 nan 8.290 nan 0.000 0.569 188 E N 0.102 120.455 120.200 0.256 0.000 2.106 188 E HA 0.106 4.449 4.350 -0.012 0.000 0.192 188 E C 1.752 178.460 176.600 0.181 0.000 0.984 188 E CA 1.820 58.359 56.400 0.231 0.000 0.806 188 E CB -0.195 29.563 29.700 0.097 0.000 0.750 188 E HN 1.311 nan 8.360 nan 0.000 0.458 189 S N -2.261 113.408 115.700 -0.051 0.000 2.643 189 S HA 0.757 5.220 4.470 -0.012 0.000 0.270 189 S C 0.116 174.203 174.600 -0.855 0.000 1.166 189 S CA -0.325 57.575 58.200 -0.499 0.000 0.815 189 S CB 2.254 65.266 63.200 -0.313 0.000 1.139 189 S HN 0.326 nan 8.310 nan 0.000 0.472 190 G N 0.027 108.054 108.800 -1.289 0.000 2.368 190 G HA2 0.437 4.390 3.960 -0.012 0.000 0.269 190 G HA3 0.437 4.390 3.960 -0.012 0.000 0.269 190 G C -2.305 172.202 174.900 -0.654 0.000 1.291 190 G CA -0.712 43.903 45.100 -0.808 0.000 0.903 190 G HN 0.825 nan 8.290 nan 0.000 0.483 191 E N 0.570 120.613 120.200 -0.261 0.000 2.343 191 E HA 0.430 4.773 4.350 -0.012 0.000 0.260 191 E C -0.920 175.625 176.600 -0.092 0.000 0.908 191 E CA -0.574 55.773 56.400 -0.088 0.000 0.814 191 E CB 2.076 31.731 29.700 -0.075 0.000 1.302 191 E HN 0.405 nan 8.360 nan 0.000 0.408 192 K N 1.384 121.707 120.400 -0.127 0.000 2.409 192 K HA 0.376 4.689 4.320 -0.012 0.000 0.252 192 K C -0.552 176.030 176.600 -0.029 0.000 1.036 192 K CA -1.177 54.947 56.287 -0.272 0.000 0.871 192 K CB 1.575 33.514 32.500 -0.935 0.000 1.374 192 K HN 0.186 nan 8.250 nan 0.000 0.459 193 N N 2.039 120.778 118.700 0.064 0.000 2.602 193 N HA 0.039 4.772 4.740 -0.012 0.000 0.238 193 N C 0.822 176.511 175.510 0.298 0.000 1.084 193 N CA -0.109 53.051 53.050 0.183 0.000 0.952 193 N CB 0.448 39.021 38.487 0.143 0.000 1.244 193 N HN 0.453 nan 8.380 nan 0.000 0.512 194 V N 2.615 122.729 119.914 0.333 0.000 2.282 194 V HA -0.234 3.879 4.120 -0.012 0.000 0.249 194 V C 2.006 178.217 176.094 0.196 0.000 1.057 194 V CA 1.410 63.897 62.300 0.311 0.000 1.032 194 V CB -1.331 30.556 31.823 0.107 0.000 0.645 194 V HN 0.525 nan 8.190 nan 0.000 0.447 195 F N 1.786 121.779 119.950 0.073 0.000 2.161 195 F HA -0.129 4.390 4.527 -0.012 0.000 0.300 195 F C 2.394 178.210 175.800 0.026 0.000 1.089 195 F CA 2.188 60.195 58.000 0.013 0.000 1.282 195 F CB -0.343 38.633 39.000 -0.039 0.000 1.010 195 F HN 0.201 nan 8.300 nan 0.000 0.485 196 E N 0.064 120.235 120.200 -0.048 0.000 2.072 196 E HA -0.173 4.170 4.350 -0.012 0.000 0.191 196 E C 2.412 178.936 176.600 -0.126 0.000 0.985 196 E CA 0.927 57.251 56.400 -0.127 0.000 0.801 196 E CB -0.417 29.318 29.700 0.059 0.000 0.750 196 E HN 0.491 nan 8.360 nan 0.000 0.452 197 A N 1.117 123.950 122.820 0.023 0.000 1.908 197 A HA -0.179 4.134 4.320 -0.012 0.000 0.218 197 A C 2.173 179.526 177.584 -0.386 0.000 1.181 197 A CA 1.122 53.155 52.037 -0.007 0.000 0.627 197 A CB -0.614 18.519 19.000 0.221 0.000 0.818 197 A HN 0.127 nan 8.150 nan 0.000 0.445 198 L N 0.263 121.300 121.223 -0.310 0.000 2.005 198 L HA -0.189 4.143 4.340 -0.012 0.000 0.207 198 L C 3.105 179.727 176.870 -0.414 0.000 1.072 198 L CA 1.685 56.310 54.840 -0.357 0.000 0.744 198 L CB -0.510 41.420 42.059 -0.215 0.000 0.895 198 L HN 0.587 nan 8.230 nan 0.000 0.433 199 S N -0.681 114.728 115.700 -0.485 0.000 2.368 199 S HA -0.226 4.237 4.470 -0.012 0.000 0.225 199 S C 1.742 176.141 174.600 -0.336 0.000 1.030 199 S CA 1.255 59.204 58.200 -0.418 0.000 0.999 199 S CB -0.528 62.387 63.200 -0.474 0.000 0.844 199 S HN 0.434 nan 8.310 nan 0.000 0.459 200 E N 0.955 120.957 120.200 -0.330 0.000 2.038 200 E HA -0.147 4.196 4.350 -0.012 0.000 0.195 200 E C 2.091 178.422 176.600 -0.448 0.000 1.000 200 E CA 1.388 57.615 56.400 -0.289 0.000 0.803 200 E CB -0.356 29.242 29.700 -0.171 0.000 0.750 200 E HN 0.434 nan 8.360 nan 0.000 0.448 201 L N 1.177 121.942 121.223 -0.763 0.000 2.046 201 L HA -0.171 4.162 4.340 -0.012 0.000 0.208 201 L C 2.070 178.702 176.870 -0.396 0.000 1.077 201 L CA 1.517 55.898 54.840 -0.765 0.000 0.747 201 L CB -0.224 41.281 42.059 -0.924 0.000 0.896 201 L HN 0.134 nan 8.230 nan 0.000 0.432 202 I N -0.833 119.535 120.570 -0.337 0.000 2.394 202 I HA -0.261 3.901 4.170 -0.012 0.000 0.251 202 I C 2.613 178.609 176.117 -0.203 0.000 1.136 202 I CA 1.265 62.424 61.300 -0.235 0.000 1.425 202 I CB -0.771 37.099 38.000 -0.217 0.000 1.079 202 I HN 0.319 nan 8.210 nan 0.000 0.425 203 I N 0.974 121.412 120.570 -0.219 0.000 2.163 203 I HA -0.325 3.838 4.170 -0.012 0.000 0.243 203 I C 2.565 178.614 176.117 -0.113 0.000 1.085 203 I CA 1.520 62.716 61.300 -0.174 0.000 1.347 203 I CB 0.054 37.981 38.000 -0.121 0.000 1.044 203 I HN 0.133 nan 8.210 nan 0.000 0.408 204 L N -0.393 120.769 121.223 -0.101 0.000 2.027 204 L HA -0.207 4.126 4.340 -0.012 0.000 0.206 204 L C 2.736 179.600 176.870 -0.010 0.000 1.074 204 L CA 1.978 56.795 54.840 -0.038 0.000 0.745 204 L CB -1.385 40.652 42.059 -0.036 0.000 0.898 204 L HN 0.401 nan 8.230 nan 0.000 0.433 205 T N -2.297 112.222 114.554 -0.058 0.000 2.777 205 T HA -0.068 4.275 4.350 -0.012 0.000 0.266 205 T C 1.981 176.672 174.700 -0.014 0.000 1.040 205 T CA 0.893 62.973 62.100 -0.033 0.000 1.141 205 T CB -0.366 68.452 68.868 -0.084 0.000 0.868 205 T HN 0.280 nan 8.240 nan 0.000 0.444 206 A N 1.640 124.426 122.820 -0.058 0.000 1.930 206 A HA 0.030 4.343 4.320 -0.012 0.000 0.217 206 A C 2.698 180.107 177.584 -0.292 0.000 1.175 206 A CA 1.862 53.842 52.037 -0.095 0.000 0.627 206 A CB -1.036 17.887 19.000 -0.127 0.000 0.815 206 A HN 0.546 nan 8.150 nan 0.000 0.443 207 S N -1.309 114.234 115.700 -0.262 0.000 2.348 207 S HA -0.184 4.279 4.470 -0.012 0.000 0.221 207 S C 1.848 176.351 174.600 -0.160 0.000 1.033 207 S CA 1.416 59.428 58.200 -0.313 0.000 1.010 207 S CB -0.641 62.527 63.200 -0.053 0.000 0.891 207 S HN 0.815 nan 8.310 nan 0.000 0.442 208 H N -0.315 118.675 119.070 -0.133 0.000 2.319 208 H HA -0.155 4.394 4.556 -0.012 0.000 0.297 208 H C 2.085 177.350 175.328 -0.105 0.000 1.097 208 H CA 1.813 57.813 56.048 -0.080 0.000 1.285 208 H CB -0.060 29.677 29.762 -0.041 0.000 1.368 208 H HN 0.394 nan 8.280 nan 0.000 0.495 209 C N -0.386 118.899 119.300 -0.024 0.000 2.492 209 C HA 0.030 4.482 4.460 -0.012 0.000 0.279 209 C C 2.553 177.371 174.990 -0.287 0.000 1.335 209 C CA 0.384 59.267 59.018 -0.225 0.000 1.734 209 C CB -0.485 26.949 27.740 -0.510 0.000 2.027 209 C HN 0.515 nan 8.230 nan 0.000 0.496 210 L N -1.076 119.917 121.223 -0.382 0.000 2.408 210 L HA 0.111 4.444 4.340 -0.012 0.000 0.215 210 L C 1.992 178.732 176.870 -0.216 0.000 1.081 210 L CA 1.107 55.702 54.840 -0.408 0.000 0.840 210 L CB -0.564 41.155 42.059 -0.567 0.000 1.002 210 L HN 0.491 nan 8.230 nan 0.000 0.468 211 H N -0.489 118.460 119.070 -0.202 0.000 2.615 211 H HA 0.386 4.935 4.556 -0.012 0.000 0.275 211 H C 0.932 176.148 175.328 -0.187 0.000 0.981 211 H CA 0.112 56.015 56.048 -0.241 0.000 1.252 211 H CB 0.829 30.399 29.762 -0.320 0.000 1.447 211 H HN 0.286 nan 8.280 nan 0.000 0.498 212 G N 1.120 109.906 108.800 -0.023 0.000 2.541 212 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.686 212 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.686 212 G C 0.467 175.320 174.900 -0.078 0.000 1.286 212 G CA -0.182 44.900 45.100 -0.031 0.000 0.894 212 G HN 0.353 nan 8.290 nan 0.000 0.575 213 K N -0.166 120.185 120.400 -0.081 0.000 2.097 213 K HA -0.018 4.295 4.320 -0.012 0.000 0.205 213 K C 1.823 178.346 176.600 -0.129 0.000 1.050 213 K CA 2.207 58.394 56.287 -0.166 0.000 0.938 213 K CB -0.079 32.377 32.500 -0.073 0.000 0.718 213 K HN 0.485 nan 8.250 nan 0.000 0.442 214 E N 1.599 121.753 120.200 -0.077 0.000 2.031 214 E HA -0.107 4.236 4.350 -0.012 0.000 0.193 214 E C 2.085 178.654 176.600 -0.052 0.000 0.994 214 E CA 1.611 57.978 56.400 -0.054 0.000 0.800 214 E CB -0.278 29.398 29.700 -0.039 0.000 0.752 214 E HN 0.290 nan 8.360 nan 0.000 0.447 215 I N 0.551 121.084 120.570 -0.061 0.000 2.226 215 I HA -0.240 3.923 4.170 -0.012 0.000 0.245 215 I C 2.625 178.740 176.117 -0.002 0.000 1.100 215 I CA 0.903 62.181 61.300 -0.036 0.000 1.374 215 I CB -0.245 37.688 38.000 -0.113 0.000 1.057 215 I HN 0.067 nan 8.210 nan 0.000 0.413 216 R N 1.047 121.509 120.500 -0.064 0.000 2.096 216 R HA -0.148 4.184 4.340 -0.012 0.000 0.235 216 R C 2.481 178.735 176.300 -0.077 0.000 1.127 216 R CA 1.881 57.926 56.100 -0.093 0.000 0.968 216 R CB -0.264 29.865 30.300 -0.284 0.000 0.861 216 R HN 0.470 nan 8.270 nan 0.000 0.440 217 S N 0.168 115.815 115.700 -0.089 0.000 2.474 217 S HA -0.084 4.379 4.470 -0.012 0.000 0.235 217 S C 1.521 176.112 174.600 -0.015 0.000 0.997 217 S CA 0.627 58.796 58.200 -0.052 0.000 0.949 217 S CB 0.033 63.203 63.200 -0.050 0.000 0.766 217 S HN 0.288 nan 8.310 nan 0.000 0.517 218 Q N 0.457 120.258 119.800 0.001 0.000 2.425 218 Q HA 0.305 4.637 4.340 -0.012 0.000 0.204 218 Q C 0.195 176.214 176.000 0.032 0.000 0.933 218 Q CA 0.065 55.880 55.803 0.019 0.000 0.939 218 Q CB -0.076 28.684 28.738 0.036 0.000 1.044 218 Q HN 0.566 nan 8.270 nan 0.000 0.513 219 L N 3.749 124.999 121.223 0.044 0.000 2.433 219 L HA 0.019 4.352 4.340 -0.012 0.000 0.284 219 L C 0.217 177.111 176.870 0.039 0.000 1.120 219 L CA -0.193 54.687 54.840 0.066 0.000 0.879 219 L CB -0.318 41.798 42.059 0.095 0.000 1.232 219 L HN 0.183 nan 8.230 nan 0.000 0.454 220 N N 0.956 119.669 118.700 0.021 0.000 3.002 220 N HA 0.117 4.850 4.740 -0.012 0.000 0.331 220 N C 0.564 176.080 175.510 0.010 0.000 1.384 220 N CA -0.820 52.238 53.050 0.013 0.000 0.780 220 N CB 0.435 38.923 38.487 0.001 0.000 1.492 220 N HN 0.161 nan 8.380 nan 0.000 0.608 221 E N -0.150 120.054 120.200 0.007 0.000 2.118 221 E HA -0.168 4.175 4.350 -0.012 0.000 0.195 221 E C 1.258 177.853 176.600 -0.010 0.000 0.992 221 E CA 1.596 58.000 56.400 0.006 0.000 0.804 221 E CB -0.030 29.674 29.700 0.006 0.000 0.741 221 E HN 0.557 nan 8.360 nan 0.000 0.458 222 K N -0.715 119.670 120.400 -0.025 0.000 2.001 222 K HA -0.037 4.276 4.320 -0.012 0.000 0.208 222 K C 1.962 178.507 176.600 -0.092 0.000 1.048 222 K CA 1.306 57.565 56.287 -0.047 0.000 0.932 222 K CB -0.337 32.135 32.500 -0.047 0.000 0.715 222 K HN 0.042 nan 8.250 nan 0.000 0.437 223 V N 0.795 120.637 119.914 -0.120 0.000 2.427 223 V HA -0.210 3.903 4.120 -0.012 0.000 0.248 223 V C 2.216 178.133 176.094 -0.296 0.000 1.051 223 V CA 1.854 63.996 62.300 -0.264 0.000 1.048 223 V CB -0.840 30.852 31.823 -0.217 0.000 0.666 223 V HN 0.393 nan 8.190 nan 0.000 0.456 224 A N -0.310 122.475 122.820 -0.058 0.000 1.940 224 A HA -0.319 3.994 4.320 -0.012 0.000 0.219 224 A C 2.208 179.824 177.584 0.053 0.000 1.176 224 A CA 2.268 54.350 52.037 0.076 0.000 0.631 224 A CB -0.506 18.542 19.000 0.079 0.000 0.814 224 A HN 0.543 nan 8.150 nan 0.000 0.446 225 Q N -0.237 119.561 119.800 -0.003 0.000 2.119 225 Q HA -0.021 4.311 4.340 -0.012 0.000 0.201 225 Q C 1.867 177.861 176.000 -0.010 0.000 0.972 225 Q CA 1.396 57.203 55.803 0.007 0.000 0.847 225 Q CB -0.424 28.311 28.738 -0.005 0.000 0.903 225 Q HN 0.675 nan 8.270 nan 0.000 0.433 226 L N -0.875 120.289 121.223 -0.099 0.000 2.042 226 L HA -0.220 4.113 4.340 -0.012 0.000 0.210 226 L C 2.069 178.912 176.870 -0.046 0.000 1.076 226 L CA 1.506 56.264 54.840 -0.136 0.000 0.749 226 L CB -0.597 41.290 42.059 -0.287 0.000 0.893 226 L HN 0.363 nan 8.230 nan 0.000 0.432 227 Y N -0.490 119.824 120.300 0.023 0.000 2.200 227 Y HA -0.239 4.304 4.550 -0.011 0.000 0.290 227 Y C 2.694 178.636 175.900 0.068 0.000 1.137 227 Y CA 0.407 58.534 58.100 0.045 0.000 1.163 227 Y CB -0.294 38.193 38.460 0.045 0.000 0.988 227 Y HN 0.175 nan 8.280 nan 0.000 0.518 228 A N 0.275 123.226 122.820 0.219 0.000 1.933 228 A HA -0.202 4.111 4.320 -0.012 0.000 0.218 228 A C 1.751 179.415 177.584 0.133 0.000 1.175 228 A CA 1.966 54.102 52.037 0.166 0.000 0.628 228 A CB -0.591 18.484 19.000 0.124 0.000 0.814 228 A HN 0.356 nan 8.150 nan 0.000 0.444 229 D N 0.070 120.534 120.400 0.107 0.000 2.117 229 D HA -0.124 4.508 4.640 -0.012 0.000 0.197 229 D C 1.956 178.324 176.300 0.113 0.000 0.987 229 D CA 0.915 54.971 54.000 0.092 0.000 0.829 229 D CB -0.337 40.500 40.800 0.061 0.000 0.961 229 D HN 0.434 nan 8.370 nan 0.000 0.460 230 L N 0.970 122.278 121.223 0.141 0.000 2.017 230 L HA -0.181 4.152 4.340 -0.012 0.000 0.208 230 L C 2.021 179.002 176.870 0.185 0.000 1.073 230 L CA 1.138 56.079 54.840 0.168 0.000 0.745 230 L CB -0.282 41.913 42.059 0.226 0.000 0.894 230 L HN -0.043 nan 8.230 nan 0.000 0.432 231 D N 0.055 120.565 120.400 0.183 0.000 2.158 231 D HA -0.181 4.452 4.640 -0.012 0.000 0.197 231 D C 1.988 178.388 176.300 0.166 0.000 0.995 231 D CA 1.583 55.681 54.000 0.163 0.000 0.846 231 D CB -0.295 40.609 40.800 0.174 0.000 0.941 231 D HN 0.420 nan 8.370 nan 0.000 0.456 232 G N 0.471 109.354 108.800 0.138 0.000 2.479 232 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.220 232 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.220 232 G C 1.641 176.612 174.900 0.120 0.000 1.115 232 G CA 1.011 46.184 45.100 0.122 0.000 0.757 232 G HN 0.392 nan 8.290 nan 0.000 0.560 233 G N 0.034 108.906 108.800 0.120 0.000 2.471 233 G HA2 -0.047 3.906 3.960 -0.012 0.000 0.219 233 G HA3 -0.047 3.906 3.960 -0.012 0.000 0.219 233 G C 0.521 175.420 174.900 -0.003 0.000 1.125 233 G CA -0.184 44.925 45.100 0.015 0.000 0.775 233 G HN 0.303 nan 8.290 nan 0.000 0.548 234 F N 2.630 122.538 119.950 -0.069 0.000 2.669 234 F HA 0.339 4.859 4.527 -0.012 0.000 0.353 234 F C 1.084 176.814 175.800 -0.117 0.000 1.192 234 F CA -0.983 56.964 58.000 -0.087 0.000 1.317 234 F CB -0.035 38.924 39.000 -0.068 0.000 1.652 234 F HN 0.033 nan 8.300 nan 0.000 0.608 235 S N -1.668 114.023 115.700 -0.014 0.000 2.681 235 S HA 0.340 4.803 4.470 -0.012 0.000 0.299 235 S C 1.071 175.643 174.600 -0.047 0.000 1.113 235 S CA -0.698 57.489 58.200 -0.022 0.000 1.013 235 S CB 1.102 64.364 63.200 0.105 0.000 1.076 235 S HN 0.374 nan 8.310 nan 0.000 0.534 236 H N 1.006 120.147 119.070 0.118 0.000 2.423 236 H HA 0.026 4.575 4.556 -0.012 0.000 0.297 236 H C 2.366 177.829 175.328 0.225 0.000 1.075 236 H CA 1.551 57.691 56.048 0.153 0.000 1.342 236 H CB -0.602 29.229 29.762 0.114 0.000 1.395 236 H HN 0.803 nan 8.280 nan 0.000 0.530 237 A N 1.416 124.411 122.820 0.292 0.000 1.883 237 A HA -0.132 4.180 4.320 -0.012 0.000 0.217 237 A C 2.715 180.489 177.584 0.317 0.000 1.186 237 A CA 1.831 54.026 52.037 0.264 0.000 0.624 237 A CB -0.837 18.294 19.000 0.218 0.000 0.822 237 A HN 0.425 nan 8.150 nan 0.000 0.444 238 A N -2.218 120.772 122.820 0.285 0.000 1.972 238 A HA -0.150 4.163 4.320 -0.012 0.000 0.219 238 A C 1.951 179.577 177.584 0.069 0.000 1.169 238 A CA 1.476 53.571 52.037 0.096 0.000 0.635 238 A CB -0.733 18.140 19.000 -0.211 0.000 0.810 238 A HN 0.833 nan 8.150 nan 0.000 0.446 239 W N 0.079 121.362 121.300 -0.028 0.000 2.453 239 W HA 0.040 4.693 4.660 -0.012 0.000 0.289 239 W C 1.757 178.294 176.519 0.030 0.000 1.215 239 W CA 1.481 58.815 57.345 -0.020 0.000 1.297 239 W CB -0.049 29.417 29.460 0.011 0.000 1.113 239 W HN 0.234 nan 8.180 nan 0.000 0.551 240 L N -0.227 121.168 121.223 0.286 0.000 2.071 240 L HA 0.034 4.367 4.340 -0.012 0.000 0.201 240 L C 0.840 177.720 176.870 0.016 0.000 1.076 240 L CA 0.476 55.412 54.840 0.159 0.000 0.755 240 L CB -1.052 41.172 42.059 0.275 0.000 0.915 240 L HN -0.279 nan 8.230 nan 0.000 0.445 241 L N 0.475 121.730 121.223 0.052 0.000 2.326 241 L HA 0.264 4.597 4.340 -0.012 0.000 0.278 241 L C -2.021 174.798 176.870 -0.085 0.000 1.092 241 L CA -2.010 52.809 54.840 -0.035 0.000 0.810 241 L CB 0.135 42.157 42.059 -0.060 0.000 1.153 241 L HN -0.148 nan 8.230 nan 0.000 0.439 242 P HA -0.052 nan 4.420 nan 0.000 0.266 242 P C 0.746 177.859 177.300 -0.313 0.000 1.186 242 P CA 0.209 63.120 63.100 -0.315 0.000 0.767 242 P CB 0.630 32.002 31.700 -0.547 0.000 0.820 243 G N 1.790 110.519 108.800 -0.117 0.000 2.679 243 G HA2 -0.135 3.818 3.960 -0.012 0.000 0.212 243 G HA3 -0.135 3.818 3.960 -0.012 0.000 0.212 243 G C 0.843 175.818 174.900 0.125 0.000 1.137 243 G CA -0.221 44.917 45.100 0.064 0.000 0.787 243 G HN 0.724 nan 8.290 nan 0.000 0.534 244 W N 0.065 121.420 121.300 0.091 0.000 3.047 244 W HA 0.428 5.080 4.660 -0.012 0.000 0.250 244 W C -0.087 176.455 176.519 0.038 0.000 1.314 244 W CA -0.700 56.680 57.345 0.058 0.000 1.540 244 W CB -0.686 28.788 29.460 0.024 0.000 1.127 244 W HN -0.112 nan 8.180 nan 0.000 0.679 245 L N 3.583 124.612 121.223 -0.324 0.000 2.417 245 L HA 0.186 4.519 4.340 -0.012 0.000 0.268 245 L C -1.824 174.910 176.870 -0.227 0.000 1.158 245 L CA -1.456 53.191 54.840 -0.322 0.000 0.819 245 L CB 0.580 42.310 42.059 -0.549 0.000 1.112 245 L HN -0.330 nan 8.230 nan 0.000 0.458 246 P HA 0.319 nan 4.420 nan 0.000 0.199 246 P C -0.811 176.341 177.300 -0.247 0.000 1.855 246 P CA -0.429 62.573 63.100 -0.162 0.000 1.268 246 P CB 0.855 32.538 31.700 -0.028 0.000 1.630 247 L N 4.596 125.524 121.223 -0.492 0.000 2.417 247 L HA 0.294 4.627 4.340 -0.012 0.000 0.268 247 L C -0.986 175.797 176.870 -0.145 0.000 1.158 247 L CA -1.921 52.711 54.840 -0.347 0.000 0.819 247 L CB 0.760 42.536 42.059 -0.472 0.000 1.112 247 L HN 0.088 nan 8.230 nan 0.000 0.458 248 P HA -0.265 nan 4.420 nan 0.000 0.220 248 P C 1.415 178.760 177.300 0.075 0.000 1.155 248 P CA 2.104 65.212 63.100 0.012 0.000 0.880 248 P CB -0.003 31.704 31.700 0.012 0.000 0.790 249 S N -2.670 113.100 115.700 0.117 0.000 2.453 249 S HA -0.095 4.368 4.470 -0.012 0.000 0.231 249 S C 1.751 176.548 174.600 0.328 0.000 1.005 249 S CA 0.703 59.027 58.200 0.206 0.000 0.949 249 S CB -1.275 62.053 63.200 0.214 0.000 0.774 249 S HN -0.062 nan 8.310 nan 0.000 0.510 250 F N 2.235 122.186 119.950 0.002 0.000 2.128 250 F HA 0.256 4.776 4.527 -0.012 0.000 0.295 250 F C 2.733 178.536 175.800 0.005 0.000 1.100 250 F CA 0.094 58.090 58.000 -0.005 0.000 1.260 250 F CB -0.913 38.074 39.000 -0.021 0.000 1.009 250 F HN 0.127 nan 8.300 nan 0.000 0.476 251 R N 0.110 120.740 120.500 0.216 0.000 2.094 251 R HA -0.208 4.125 4.340 -0.012 0.000 0.239 251 R C 2.347 178.703 176.300 0.094 0.000 1.137 251 R CA 1.831 58.004 56.100 0.121 0.000 0.943 251 R CB -0.460 29.890 30.300 0.082 0.000 0.850 251 R HN 0.195 nan 8.270 nan 0.000 0.433 252 R N 0.012 120.569 120.500 0.095 0.000 2.080 252 R HA -0.145 4.188 4.340 -0.012 0.000 0.236 252 R C 2.447 178.790 176.300 0.071 0.000 1.137 252 R CA 1.726 57.870 56.100 0.074 0.000 0.943 252 R CB -0.346 30.000 30.300 0.077 0.000 0.846 252 R HN 0.168 nan 8.270 nan 0.000 0.431 253 R N 0.673 121.219 120.500 0.078 0.000 2.096 253 R HA -0.194 4.139 4.340 -0.012 0.000 0.240 253 R C 1.084 177.416 176.300 0.054 0.000 1.139 253 R CA 2.336 58.467 56.100 0.052 0.000 0.952 253 R CB -0.245 30.049 30.300 -0.010 0.000 0.854 253 R HN 0.193 nan 8.270 nan 0.000 0.436 254 D N -0.494 119.934 120.400 0.046 0.000 2.144 254 D HA -0.116 4.517 4.640 -0.012 0.000 0.200 254 D C 1.984 178.333 176.300 0.082 0.000 0.978 254 D CA 0.938 54.971 54.000 0.054 0.000 0.833 254 D CB -0.169 40.659 40.800 0.046 0.000 0.961 254 D HN 0.222 nan 8.370 nan 0.000 0.470 255 R N 0.266 120.803 120.500 0.060 0.000 2.073 255 R HA 0.012 4.345 4.340 -0.012 0.000 0.229 255 R C 1.999 178.309 176.300 0.017 0.000 1.120 255 R CA 1.192 57.315 56.100 0.038 0.000 0.967 255 R CB -0.080 30.237 30.300 0.029 0.000 0.862 255 R HN 0.131 nan 8.270 nan 0.000 0.436 256 A N -0.362 122.471 122.820 0.021 0.000 1.969 256 A HA -0.195 4.118 4.320 -0.012 0.000 0.218 256 A C 1.840 179.401 177.584 -0.038 0.000 1.169 256 A CA 1.615 53.640 52.037 -0.020 0.000 0.635 256 A CB -0.702 18.299 19.000 0.002 0.000 0.810 256 A HN 0.556 nan 8.150 nan 0.000 0.445 257 H N -0.219 118.817 119.070 -0.057 0.000 2.352 257 H HA -0.069 4.480 4.556 -0.012 0.000 0.299 257 H C 2.237 177.497 175.328 -0.115 0.000 1.097 257 H CA 2.130 58.135 56.048 -0.071 0.000 1.311 257 H CB -0.055 29.688 29.762 -0.032 0.000 1.377 257 H HN 0.435 nan 8.280 nan 0.000 0.504 258 R N 0.069 120.519 120.500 -0.084 0.000 2.066 258 R HA -0.076 4.257 4.340 -0.012 0.000 0.232 258 R C 2.381 178.561 176.300 -0.200 0.000 1.131 258 R CA 1.615 57.641 56.100 -0.123 0.000 0.955 258 R CB -0.058 30.240 30.300 -0.003 0.000 0.851 258 R HN 0.532 nan 8.270 nan 0.000 0.432 259 E N 0.306 120.404 120.200 -0.169 0.000 2.150 259 E HA -0.163 4.180 4.350 -0.012 0.000 0.193 259 E C 1.916 178.338 176.600 -0.297 0.000 0.985 259 E CA 0.928 57.218 56.400 -0.183 0.000 0.814 259 E CB -0.003 29.613 29.700 -0.139 0.000 0.752 259 E HN 0.331 nan 8.360 nan 0.000 0.466 260 I N 0.938 121.257 120.570 -0.418 0.000 2.286 260 I HA -0.223 3.940 4.170 -0.012 0.000 0.245 260 I C 2.322 177.905 176.117 -0.890 0.000 1.104 260 I CA 0.817 61.715 61.300 -0.670 0.000 1.397 260 I CB -0.025 37.578 38.000 -0.662 0.000 1.072 260 I HN -0.049 nan 8.210 nan 0.000 0.417 261 K N 0.401 120.324 120.400 -0.794 0.000 2.063 261 K HA -0.270 4.043 4.320 -0.012 0.000 0.208 261 K C 1.689 177.705 176.600 -0.973 0.000 1.048 261 K CA 2.025 57.755 56.287 -0.928 0.000 0.928 261 K CB -0.522 31.453 32.500 -0.876 0.000 0.713 261 K HN 0.333 nan 8.250 nan 0.000 0.442 262 D N 0.578 120.670 120.400 -0.514 0.000 2.123 262 D HA -0.122 4.511 4.640 -0.012 0.000 0.196 262 D C 1.956 178.207 176.300 -0.082 0.000 0.992 262 D CA 1.015 54.921 54.000 -0.158 0.000 0.833 262 D CB 0.052 40.815 40.800 -0.062 0.000 0.954 262 D HN 0.108 nan 8.370 nan 0.000 0.455 263 I N -0.248 120.236 120.570 -0.145 0.000 2.179 263 I HA -0.245 3.918 4.170 -0.012 0.000 0.242 263 I C 1.726 177.946 176.117 0.172 0.000 1.088 263 I CA 0.599 61.898 61.300 -0.001 0.000 1.357 263 I CB -0.227 37.756 38.000 -0.029 0.000 1.051 263 I HN 0.084 nan 8.210 nan 0.000 0.409 264 F N 0.230 120.074 119.950 -0.176 0.000 2.216 264 F HA -0.192 4.328 4.527 -0.012 0.000 0.300 264 F C 2.421 178.200 175.800 -0.035 0.000 1.085 264 F CA 0.831 58.741 58.000 -0.151 0.000 1.326 264 F CB -1.525 37.337 39.000 -0.231 0.000 1.027 264 F HN 0.126 nan 8.300 nan 0.000 0.497 265 Y N 1.230 121.614 120.300 0.139 0.000 2.097 265 Y HA -0.310 4.233 4.550 -0.012 0.000 0.282 265 Y C 2.514 178.442 175.900 0.046 0.000 1.152 265 Y CA 1.419 59.558 58.100 0.066 0.000 1.136 265 Y CB -0.383 38.095 38.460 0.031 0.000 0.975 265 Y HN 0.047 nan 8.280 nan 0.000 0.498 266 K N 0.278 120.808 120.400 0.216 0.000 2.148 266 K HA -0.074 4.239 4.320 -0.012 0.000 0.204 266 K C 2.217 178.866 176.600 0.082 0.000 1.050 266 K CA 1.147 57.505 56.287 0.119 0.000 0.942 266 K CB -0.528 32.024 32.500 0.086 0.000 0.724 266 K HN 0.224 nan 8.250 nan 0.000 0.446 267 A N 2.120 124.990 122.820 0.083 0.000 1.898 267 A HA -0.055 4.258 4.320 -0.012 0.000 0.216 267 A C 2.212 179.807 177.584 0.018 0.000 1.181 267 A CA 1.120 53.176 52.037 0.033 0.000 0.620 267 A CB -0.549 18.451 19.000 0.000 0.000 0.819 267 A HN 0.272 nan 8.150 nan 0.000 0.442 268 I N -0.717 119.882 120.570 0.048 0.000 2.252 268 I HA -0.296 3.867 4.170 -0.012 0.000 0.245 268 I C 2.785 178.925 176.117 0.038 0.000 1.102 268 I CA 1.395 62.719 61.300 0.040 0.000 1.385 268 I CB -0.491 37.561 38.000 0.087 0.000 1.064 268 I HN 0.413 nan 8.210 nan 0.000 0.414 269 Q N 0.847 120.680 119.800 0.054 0.000 2.045 269 Q HA -0.285 4.048 4.340 -0.012 0.000 0.206 269 Q C 2.262 178.274 176.000 0.020 0.000 0.991 269 Q CA 1.882 57.706 55.803 0.033 0.000 0.851 269 Q CB -0.150 28.611 28.738 0.038 0.000 0.911 269 Q HN 0.379 nan 8.270 nan 0.000 0.418 270 K N 0.059 120.471 120.400 0.021 0.000 2.147 270 K HA -0.130 4.182 4.320 -0.012 0.000 0.205 270 K C 2.084 178.686 176.600 0.004 0.000 1.049 270 K CA 0.914 57.208 56.287 0.011 0.000 0.936 270 K CB 0.000 32.507 32.500 0.011 0.000 0.722 270 K HN 0.030 nan 8.250 nan 0.000 0.446 271 R N 0.367 120.867 120.500 0.000 0.000 2.127 271 R HA 0.024 4.357 4.340 -0.012 0.000 0.217 271 R C 1.865 178.163 176.300 -0.003 0.000 1.074 271 R CA 0.724 56.821 56.100 -0.006 0.000 0.991 271 R CB 0.115 30.405 30.300 -0.016 0.000 0.895 271 R HN -0.033 nan 8.270 nan 0.000 0.450 272 R N 0.096 120.596 120.500 0.001 0.000 2.355 272 R HA -0.129 4.204 4.340 -0.012 0.000 0.219 272 R C 1.603 177.904 176.300 0.001 0.000 1.107 272 R CA 1.409 57.510 56.100 0.002 0.000 1.021 272 R CB 0.162 30.466 30.300 0.006 0.000 0.852 272 R HN 0.384 nan 8.270 nan 0.000 0.475 273 Q N -1.288 118.513 119.800 0.001 0.000 2.511 273 Q HA 0.086 4.419 4.340 -0.012 0.000 0.236 273 Q C 0.538 176.538 176.000 0.000 0.000 0.893 273 Q CA 0.324 56.128 55.803 0.001 0.000 0.947 273 Q CB 0.620 29.360 28.738 0.003 0.000 1.110 273 Q HN 0.192 nan 8.270 nan 0.000 0.591 274 S N 0.083 115.783 115.700 -0.000 0.000 2.584 274 S HA 0.030 4.493 4.470 -0.012 0.000 0.270 274 S C 0.628 175.227 174.600 -0.001 0.000 1.346 274 S CA -0.227 57.972 58.200 -0.001 0.000 1.018 274 S CB 1.166 64.365 63.200 -0.001 0.000 0.899 274 S HN 0.111 nan 8.310 nan 0.000 0.542 275 Q N 0.212 120.012 119.800 -0.001 0.000 2.396 275 Q HA 0.239 4.572 4.340 -0.012 0.000 0.209 275 Q C -0.078 175.921 176.000 -0.001 0.000 0.906 275 Q CA 0.187 55.990 55.803 -0.001 0.000 0.927 275 Q CB 0.002 28.740 28.738 -0.000 0.000 1.069 275 Q HN 0.838 nan 8.270 nan 0.000 0.523 276 E N 1.534 121.734 120.200 -0.000 0.000 2.905 276 E HA -0.121 4.221 4.350 -0.012 0.000 0.240 276 E C -0.665 175.934 176.600 -0.000 0.000 0.990 276 E CA 0.355 56.756 56.400 0.001 0.000 0.954 276 E CB 0.254 29.954 29.700 0.001 0.000 0.908 276 E HN 0.014 nan 8.360 nan 0.000 0.532 277 K N 4.400 124.801 120.400 0.001 0.000 2.083 277 K HA 0.126 4.439 4.320 -0.012 0.000 0.246 277 K C -0.435 176.167 176.600 0.003 0.000 1.160 277 K CA -0.022 56.265 56.287 0.001 0.000 1.060 277 K CB -0.020 32.480 32.500 0.000 0.000 1.417 277 K HN 0.406 nan 8.250 nan 0.000 0.329 278 I N 1.783 122.353 120.570 0.000 0.000 2.396 278 I HA -0.006 4.157 4.170 -0.012 0.000 0.289 278 I C 0.319 176.436 176.117 0.001 0.000 1.056 278 I CA -0.206 61.093 61.300 -0.002 0.000 1.365 278 I CB 0.612 38.605 38.000 -0.011 0.000 1.407 278 I HN 0.337 nan 8.210 nan 0.000 0.509 279 D N 6.968 127.379 120.400 0.018 0.000 2.499 279 D HA 0.210 4.843 4.640 -0.012 0.000 0.225 279 D C -0.777 175.539 176.300 0.025 0.000 1.124 279 D CA -0.299 53.746 54.000 0.076 0.000 0.938 279 D CB 0.285 41.145 40.800 0.101 0.000 1.014 279 D HN 0.587 nan 8.370 nan 0.000 0.517 280 D N 0.658 120.953 120.400 -0.175 0.000 2.798 280 D HA 0.194 4.827 4.640 -0.012 0.000 0.308 280 D C 1.192 177.187 176.300 -0.509 0.000 1.187 280 D CA -0.677 52.957 54.000 -0.610 0.000 1.033 280 D CB 0.154 40.790 40.800 -0.274 0.000 1.445 280 D HN 0.115 nan 8.370 nan 0.000 0.550 281 I N -0.399 119.919 120.570 -0.421 0.000 2.315 281 I HA -0.128 4.035 4.170 -0.012 0.000 0.248 281 I C 2.174 178.226 176.117 -0.108 0.000 1.117 281 I CA 0.647 61.832 61.300 -0.190 0.000 1.404 281 I CB -0.177 37.738 38.000 -0.142 0.000 1.071 281 I HN 0.282 nan 8.210 nan 0.000 0.419 282 L N 0.610 121.768 121.223 -0.108 0.000 2.017 282 L HA -0.255 4.078 4.340 -0.012 0.000 0.208 282 L C 2.461 179.296 176.870 -0.058 0.000 1.073 282 L CA 1.956 56.748 54.840 -0.079 0.000 0.745 282 L CB -0.842 41.167 42.059 -0.082 0.000 0.894 282 L HN 0.164 nan 8.230 nan 0.000 0.432 283 Q N -0.760 119.006 119.800 -0.057 0.000 2.096 283 Q HA -0.179 4.154 4.340 -0.012 0.000 0.204 283 Q C 2.093 178.082 176.000 -0.018 0.000 0.982 283 Q CA 2.561 58.346 55.803 -0.031 0.000 0.850 283 Q CB -0.611 28.114 28.738 -0.022 0.000 0.901 283 Q HN 0.596 nan 8.270 nan 0.000 0.422 284 T N 0.664 115.213 114.554 -0.008 0.000 2.737 284 T HA -0.165 4.178 4.350 -0.012 0.000 0.269 284 T C 1.619 176.303 174.700 -0.027 0.000 1.040 284 T CA 1.478 63.578 62.100 0.001 0.000 1.142 284 T CB -0.223 68.667 68.868 0.037 0.000 0.861 284 T HN 0.233 nan 8.240 nan 0.000 0.456 285 L N 0.185 121.387 121.223 -0.035 0.000 2.044 285 L HA 0.072 4.405 4.340 -0.012 0.000 0.205 285 L C 2.429 179.279 176.870 -0.034 0.000 1.075 285 L CA 0.929 55.744 54.840 -0.041 0.000 0.747 285 L CB -0.600 41.435 42.059 -0.039 0.000 0.903 285 L HN 0.226 nan 8.230 nan 0.000 0.435 286 L N -0.273 120.936 121.223 -0.024 0.000 2.261 286 L HA -0.201 4.132 4.340 -0.012 0.000 0.216 286 L C 1.340 178.202 176.870 -0.014 0.000 1.114 286 L CA 0.875 55.706 54.840 -0.014 0.000 0.777 286 L CB -0.491 41.561 42.059 -0.012 0.000 0.910 286 L HN 0.323 nan 8.230 nan 0.000 0.440 287 D N -0.223 120.165 120.400 -0.020 0.000 2.369 287 D HA 0.196 4.829 4.640 -0.012 0.000 0.211 287 D C 0.941 177.223 176.300 -0.029 0.000 1.077 287 D CA 0.194 54.183 54.000 -0.018 0.000 0.842 287 D CB 0.406 41.197 40.800 -0.015 0.000 0.947 287 D HN 0.184 nan 8.370 nan 0.000 0.509 288 A N 0.022 122.815 122.820 -0.046 0.000 2.313 288 A HA 0.569 4.882 4.320 -0.012 0.000 0.261 288 A C 0.324 177.860 177.584 -0.080 0.000 1.090 288 A CA 0.155 52.147 52.037 -0.074 0.000 0.807 288 A CB 0.817 19.751 19.000 -0.109 0.000 1.055 288 A HN 0.005 nan 8.150 nan 0.000 0.492 289 T N -0.080 114.413 114.554 -0.102 0.000 3.193 289 T HA 0.475 4.818 4.350 -0.012 0.000 0.332 289 T C -1.157 173.503 174.700 -0.067 0.000 1.208 289 T CA -0.236 61.832 62.100 -0.053 0.000 1.080 289 T CB 0.251 69.123 68.868 0.007 0.000 1.180 289 T HN 0.420 nan 8.240 nan 0.000 0.469 290 Y N 1.903 122.213 120.300 0.017 0.000 2.335 290 Y HA 0.173 4.716 4.550 -0.012 0.000 0.348 290 Y C 2.104 178.012 175.900 0.013 0.000 1.280 290 Y CA -0.016 58.095 58.100 0.019 0.000 1.504 290 Y CB 0.566 39.041 38.460 0.025 0.000 1.366 290 Y HN 0.627 nan 8.280 nan 0.000 0.621 291 K N 0.098 120.616 120.400 0.198 0.000 2.127 291 K HA -0.254 4.059 4.320 -0.012 0.000 0.208 291 K C 1.341 177.997 176.600 0.094 0.000 1.047 291 K CA 1.860 58.212 56.287 0.109 0.000 0.927 291 K CB -0.192 32.358 32.500 0.084 0.000 0.716 291 K HN 0.663 nan 8.250 nan 0.000 0.450 292 D N -0.534 119.933 120.400 0.111 0.000 2.200 292 D HA -0.212 4.420 4.640 -0.012 0.000 0.192 292 D C 1.556 177.899 176.300 0.071 0.000 1.008 292 D CA 2.030 56.075 54.000 0.074 0.000 0.872 292 D CB -0.261 40.579 40.800 0.067 0.000 0.923 292 D HN 0.521 nan 8.370 nan 0.000 0.447 293 G N -0.122 108.734 108.800 0.095 0.000 2.234 293 G HA2 -0.332 3.621 3.960 -0.012 0.000 0.235 293 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.235 293 G C 0.531 175.487 174.900 0.094 0.000 0.997 293 G CA 0.269 45.413 45.100 0.073 0.000 0.623 293 G HN 0.495 nan 8.290 nan 0.000 0.514 294 R N 2.409 122.992 120.500 0.137 0.000 2.370 294 R HA 0.379 4.712 4.340 -0.012 0.000 0.309 294 R C -1.882 174.547 176.300 0.215 0.000 1.059 294 R CA -0.952 55.242 56.100 0.157 0.000 0.981 294 R CB 0.570 30.951 30.300 0.136 0.000 0.972 294 R HN 0.235 nan 8.270 nan 0.000 0.437 295 P HA 0.019 nan 4.420 nan 0.000 0.274 295 P C -0.400 176.976 177.300 0.127 0.000 1.256 295 P CA -0.223 62.928 63.100 0.086 0.000 0.795 295 P CB 0.691 32.420 31.700 0.049 0.000 1.038 296 L N 0.695 121.960 121.223 0.070 0.000 2.426 296 L HA 0.164 4.497 4.340 -0.012 0.000 0.271 296 L C 1.599 178.525 176.870 0.094 0.000 1.169 296 L CA -0.126 54.775 54.840 0.101 0.000 0.836 296 L CB -0.068 42.011 42.059 0.033 0.000 1.112 296 L HN 0.483 nan 8.230 nan 0.000 0.465 297 T N -2.435 112.186 114.554 0.112 0.000 2.788 297 T HA 0.077 4.420 4.350 -0.012 0.000 0.287 297 T C 0.692 175.447 174.700 0.091 0.000 1.007 297 T CA -0.797 61.353 62.100 0.084 0.000 1.005 297 T CB 0.867 69.784 68.868 0.081 0.000 1.012 297 T HN 0.509 nan 8.240 nan 0.000 0.530 298 D N -0.020 120.426 120.400 0.076 0.000 2.218 298 D HA -0.059 4.573 4.640 -0.012 0.000 0.204 298 D C 1.597 178.041 176.300 0.240 0.000 0.976 298 D CA 1.135 55.211 54.000 0.127 0.000 0.853 298 D CB -0.372 40.475 40.800 0.077 0.000 0.939 298 D HN 0.799 nan 8.370 nan 0.000 0.481 299 D N 0.246 120.779 120.400 0.221 0.000 2.183 299 D HA -0.085 4.548 4.640 -0.012 0.000 0.203 299 D C 1.735 178.163 176.300 0.214 0.000 0.969 299 D CA 0.774 54.954 54.000 0.301 0.000 0.842 299 D CB 0.258 41.198 40.800 0.233 0.000 0.957 299 D HN 0.173 nan 8.370 nan 0.000 0.484 300 E N -0.554 119.747 120.200 0.168 0.000 2.046 300 E HA -0.106 4.237 4.350 -0.012 0.000 0.190 300 E C 2.301 178.974 176.600 0.123 0.000 0.982 300 E CA 0.774 57.263 56.400 0.149 0.000 0.800 300 E CB 0.128 29.921 29.700 0.156 0.000 0.756 300 E HN 0.111 nan 8.360 nan 0.000 0.449 301 V N 1.701 121.679 119.914 0.107 0.000 2.252 301 V HA -0.339 3.774 4.120 -0.012 0.000 0.249 301 V C 2.387 178.533 176.094 0.087 0.000 1.056 301 V CA 2.038 64.380 62.300 0.072 0.000 1.022 301 V CB -0.891 30.967 31.823 0.059 0.000 0.641 301 V HN 0.345 nan 8.190 nan 0.000 0.445 302 A N 0.440 123.349 122.820 0.148 0.000 1.892 302 A HA -0.158 4.154 4.320 -0.012 0.000 0.218 302 A C 2.430 180.121 177.584 0.179 0.000 1.188 302 A CA 2.259 54.408 52.037 0.186 0.000 0.631 302 A CB -1.397 17.677 19.000 0.124 0.000 0.822 302 A HN 0.557 nan 8.150 nan 0.000 0.447 303 G N 0.444 109.336 108.800 0.154 0.000 2.480 303 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.216 303 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.216 303 G C 1.644 176.608 174.900 0.106 0.000 1.200 303 G CA 1.671 46.872 45.100 0.168 0.000 0.782 303 G HN 0.635 nan 8.290 nan 0.000 0.554 304 M N -0.077 119.560 119.600 0.062 0.000 2.374 304 M HA 0.189 4.662 4.480 -0.012 0.000 0.264 304 M C 2.444 178.738 176.300 -0.010 0.000 1.067 304 M CA 1.066 56.364 55.300 -0.004 0.000 1.103 304 M CB -0.709 31.900 32.600 0.015 0.000 1.402 304 M HN 0.131 nan 8.290 nan 0.000 0.444 305 L N 0.943 122.183 121.223 0.029 0.000 2.056 305 L HA -0.139 4.194 4.340 -0.012 0.000 0.207 305 L C 2.582 179.549 176.870 0.161 0.000 1.078 305 L CA 1.175 56.018 54.840 0.005 0.000 0.749 305 L CB -0.593 41.294 42.059 -0.286 0.000 0.901 305 L HN 0.293 nan 8.230 nan 0.000 0.433 306 I N -0.224 120.487 120.570 0.235 0.000 2.202 306 I HA -0.189 3.974 4.170 -0.012 0.000 0.242 306 I C 2.710 178.835 176.117 0.015 0.000 1.091 306 I CA 1.340 62.792 61.300 0.252 0.000 1.368 306 I CB -1.055 37.120 38.000 0.292 0.000 1.058 306 I HN 0.264 nan 8.210 nan 0.000 0.410 307 G N 1.554 110.163 108.800 -0.318 0.000 2.513 307 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.219 307 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.219 307 G C 1.725 176.410 174.900 -0.359 0.000 1.160 307 G CA 0.911 45.502 45.100 -0.849 0.000 0.767 307 G HN 0.284 nan 8.290 nan 0.000 0.571 308 L N -0.494 120.647 121.223 -0.137 0.000 2.046 308 L HA -0.005 4.328 4.340 -0.012 0.000 0.208 308 L C 2.704 179.520 176.870 -0.091 0.000 1.077 308 L CA 0.767 55.554 54.840 -0.087 0.000 0.747 308 L CB -0.354 41.670 42.059 -0.059 0.000 0.896 308 L HN 0.282 nan 8.230 nan 0.000 0.432 309 L N -0.985 120.228 121.223 -0.017 0.000 2.109 309 L HA -0.151 4.181 4.340 -0.012 0.000 0.207 309 L C 2.257 179.046 176.870 -0.135 0.000 1.086 309 L CA 1.501 56.271 54.840 -0.117 0.000 0.760 309 L CB -0.267 41.754 42.059 -0.064 0.000 0.910 309 L HN 0.068 nan 8.230 nan 0.000 0.437 310 L N -0.249 120.942 121.223 -0.054 0.000 2.056 310 L HA -0.123 4.210 4.340 -0.012 0.000 0.207 310 L C 2.727 179.574 176.870 -0.039 0.000 1.078 310 L CA 1.799 56.627 54.840 -0.020 0.000 0.749 310 L CB -1.755 40.430 42.059 0.210 0.000 0.901 310 L HN 0.449 nan 8.230 nan 0.000 0.433 311 A N -0.056 122.749 122.820 -0.025 0.000 1.855 311 A HA -0.084 4.229 4.320 -0.012 0.000 0.215 311 A C 2.092 179.699 177.584 0.039 0.000 1.191 311 A CA 1.599 53.651 52.037 0.025 0.000 0.613 311 A CB -1.079 17.937 19.000 0.027 0.000 0.829 311 A HN 0.427 nan 8.150 nan 0.000 0.442 312 G N -1.787 107.018 108.800 0.009 0.000 3.210 312 G HA2 0.218 4.171 3.960 -0.012 0.000 0.220 312 G HA3 0.218 4.171 3.960 -0.012 0.000 0.220 312 G C 1.133 176.036 174.900 0.005 0.000 1.200 312 G CA 0.387 45.529 45.100 0.070 0.000 0.834 312 G HN 0.449 nan 8.290 nan 0.000 0.524 313 Q N -0.597 119.153 119.800 -0.084 0.000 2.527 313 Q HA 0.042 4.375 4.340 -0.012 0.000 0.194 313 Q C 1.650 177.542 176.000 -0.178 0.000 0.963 313 Q CA 0.043 55.714 55.803 -0.220 0.000 0.861 313 Q CB 0.145 28.631 28.738 -0.420 0.000 1.051 313 Q HN 0.465 nan 8.270 nan 0.000 0.605 314 H N 0.469 119.537 119.070 -0.004 0.000 2.529 314 H HA 0.010 4.558 4.556 -0.012 0.000 0.277 314 H C 2.113 177.499 175.328 0.097 0.000 0.999 314 H CA 1.619 57.700 56.048 0.055 0.000 1.256 314 H CB 0.076 29.863 29.762 0.041 0.000 1.402 314 H HN 0.463 nan 8.280 nan 0.000 0.566 315 T N -2.102 112.550 114.554 0.164 0.000 2.777 315 T HA -0.078 4.265 4.350 -0.012 0.000 0.266 315 T C 2.296 177.077 174.700 0.135 0.000 1.040 315 T CA 1.434 63.618 62.100 0.140 0.000 1.141 315 T CB -0.288 68.648 68.868 0.113 0.000 0.868 315 T HN 0.077 nan 8.240 nan 0.000 0.444 316 S N 1.671 117.432 115.700 0.101 0.000 2.395 316 S HA -0.026 4.437 4.470 -0.012 0.000 0.225 316 S C 2.532 177.190 174.600 0.097 0.000 1.027 316 S CA 1.151 59.395 58.200 0.073 0.000 0.965 316 S CB -0.409 62.796 63.200 0.009 0.000 0.812 316 S HN 0.858 nan 8.310 nan 0.000 0.482 317 S N 1.974 117.738 115.700 0.106 0.000 2.377 317 S HA -0.120 4.342 4.470 -0.012 0.000 0.223 317 S C 2.146 176.943 174.600 0.329 0.000 1.030 317 S CA 1.542 59.810 58.200 0.112 0.000 0.970 317 S CB -1.234 61.950 63.200 -0.026 0.000 0.830 317 S HN 0.641 nan 8.310 nan 0.000 0.473 318 T N -0.035 114.782 114.554 0.437 0.000 2.746 318 T HA -0.106 4.237 4.350 -0.012 0.000 0.267 318 T C 1.949 176.872 174.700 0.373 0.000 1.039 318 T CA 1.922 64.251 62.100 0.383 0.000 1.142 318 T CB -1.614 67.447 68.868 0.322 0.000 0.866 318 T HN 0.427 nan 8.240 nan 0.000 0.444 319 T N 2.133 116.889 114.554 0.338 0.000 2.746 319 T HA -0.072 4.271 4.350 -0.012 0.000 0.267 319 T C 2.453 177.345 174.700 0.320 0.000 1.039 319 T CA 1.540 63.837 62.100 0.330 0.000 1.142 319 T CB -0.613 68.371 68.868 0.193 0.000 0.866 319 T HN 0.467 nan 8.240 nan 0.000 0.444 320 S N 1.480 117.356 115.700 0.294 0.000 2.368 320 S HA -0.041 4.422 4.470 -0.012 0.000 0.225 320 S C 2.597 177.471 174.600 0.457 0.000 1.030 320 S CA 0.954 59.420 58.200 0.444 0.000 0.999 320 S CB -0.597 62.800 63.200 0.328 0.000 0.844 320 S HN 0.595 nan 8.310 nan 0.000 0.459 321 A N 0.795 123.783 122.820 0.281 0.000 1.883 321 A HA -0.135 4.178 4.320 -0.012 0.000 0.217 321 A C 1.877 179.512 177.584 0.085 0.000 1.186 321 A CA 1.386 53.515 52.037 0.154 0.000 0.624 321 A CB -1.151 17.936 19.000 0.145 0.000 0.822 321 A HN 0.679 nan 8.150 nan 0.000 0.444 322 W N -0.745 120.639 121.300 0.140 0.000 2.358 322 W HA -0.159 4.494 4.660 -0.011 0.000 0.303 322 W C 2.580 179.062 176.519 -0.063 0.000 1.208 322 W CA 1.395 58.732 57.345 -0.014 0.000 1.274 322 W CB -0.291 29.186 29.460 0.029 0.000 1.138 322 W HN 0.348 nan 8.180 nan 0.000 0.515 323 M N 0.555 120.304 119.600 0.249 0.000 2.108 323 M HA -0.110 4.363 4.480 -0.012 0.000 0.261 323 M C 2.297 178.377 176.300 -0.366 0.000 1.066 323 M CA 2.355 57.640 55.300 -0.024 0.000 1.107 323 M CB -0.836 31.624 32.600 -0.232 0.000 1.356 323 M HN 0.088 nan 8.290 nan 0.000 0.406 324 G N -0.137 108.444 108.800 -0.366 0.000 2.513 324 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.219 324 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.219 324 G C 1.164 175.819 174.900 -0.409 0.000 1.160 324 G CA 1.196 46.033 45.100 -0.438 0.000 0.767 324 G HN 0.512 nan 8.290 nan 0.000 0.571 325 F N -0.384 119.459 119.950 -0.179 0.000 2.259 325 F HA 0.192 4.712 4.527 -0.012 0.000 0.298 325 F C 2.391 178.198 175.800 0.011 0.000 1.088 325 F CA 0.526 58.422 58.000 -0.172 0.000 1.358 325 F CB -0.235 38.446 39.000 -0.533 0.000 1.040 325 F HN 0.082 nan 8.300 nan 0.000 0.505 326 F N -0.168 119.850 119.950 0.114 0.000 2.186 326 F HA -0.181 4.340 4.527 -0.010 0.000 0.299 326 F C 2.094 177.748 175.800 -0.244 0.000 1.090 326 F CA 0.804 58.633 58.000 -0.285 0.000 1.307 326 F CB -0.469 37.776 39.000 -1.258 0.000 1.019 326 F HN -0.105 nan 8.300 nan 0.000 0.489 327 L N -0.761 120.424 121.223 -0.062 0.000 2.179 327 L HA -0.096 4.237 4.340 -0.012 0.000 0.208 327 L C 2.642 179.546 176.870 0.056 0.000 1.096 327 L CA 0.814 55.629 54.840 -0.041 0.000 0.779 327 L CB -0.722 41.214 42.059 -0.206 0.000 0.922 327 L HN 0.103 nan 8.230 nan 0.000 0.443 328 A N -0.038 122.825 122.820 0.072 0.000 1.929 328 A HA -0.188 4.125 4.320 -0.012 0.000 0.216 328 A C 2.401 180.088 177.584 0.172 0.000 1.176 328 A CA 1.190 53.318 52.037 0.152 0.000 0.628 328 A CB -0.430 18.662 19.000 0.153 0.000 0.816 328 A HN 0.282 nan 8.150 nan 0.000 0.444 329 R N -0.531 120.087 120.500 0.197 0.000 2.096 329 R HA -0.119 4.214 4.340 -0.012 0.000 0.235 329 R C -0.299 176.070 176.300 0.116 0.000 1.127 329 R CA 1.461 57.659 56.100 0.164 0.000 0.968 329 R CB 0.032 30.411 30.300 0.132 0.000 0.861 329 R HN 0.361 nan 8.270 nan 0.000 0.440 330 D N 0.424 120.895 120.400 0.119 0.000 2.477 330 D HA 0.077 4.710 4.640 -0.012 0.000 0.239 330 D C 0.066 176.431 176.300 0.109 0.000 1.102 330 D CA -0.188 53.880 54.000 0.112 0.000 0.901 330 D CB 1.056 41.941 40.800 0.141 0.000 1.026 330 D HN -0.092 nan 8.370 nan 0.000 0.515 331 K N 0.767 121.227 120.400 0.100 0.000 2.217 331 K HA -0.051 4.262 4.320 -0.012 0.000 0.202 331 K C 1.802 178.459 176.600 0.095 0.000 1.051 331 K CA 0.951 57.298 56.287 0.100 0.000 0.952 331 K CB -0.221 32.333 32.500 0.090 0.000 0.736 331 K HN 0.507 nan 8.250 nan 0.000 0.453 332 T N -0.606 113.999 114.554 0.085 0.000 2.978 332 T HA -0.050 4.293 4.350 -0.012 0.000 0.262 332 T C 1.977 176.729 174.700 0.086 0.000 1.063 332 T CA 0.365 62.513 62.100 0.079 0.000 1.140 332 T CB -0.256 68.650 68.868 0.062 0.000 0.886 332 T HN -0.006 nan 8.240 nan 0.000 0.470 333 L N 1.365 122.645 121.223 0.094 0.000 2.012 333 L HA -0.033 4.300 4.340 -0.012 0.000 0.210 333 L C 2.836 179.772 176.870 0.111 0.000 1.073 333 L CA 2.024 56.926 54.840 0.104 0.000 0.748 333 L CB -1.003 41.138 42.059 0.136 0.000 0.891 333 L HN 0.376 nan 8.230 nan 0.000 0.431 334 Q N -0.659 119.210 119.800 0.115 0.000 2.061 334 Q HA -0.287 4.045 4.340 -0.012 0.000 0.204 334 Q C 2.368 178.463 176.000 0.158 0.000 0.984 334 Q CA 2.054 57.932 55.803 0.125 0.000 0.846 334 Q CB -0.156 28.664 28.738 0.136 0.000 0.902 334 Q HN 0.483 nan 8.270 nan 0.000 0.421 335 K N 0.277 120.766 120.400 0.148 0.000 2.057 335 K HA -0.141 4.172 4.320 -0.012 0.000 0.206 335 K C 2.028 178.732 176.600 0.174 0.000 1.050 335 K CA 1.174 57.569 56.287 0.179 0.000 0.935 335 K CB 0.065 32.650 32.500 0.141 0.000 0.715 335 K HN 0.153 nan 8.250 nan 0.000 0.439 336 K N 0.144 120.615 120.400 0.119 0.000 2.063 336 K HA -0.170 4.143 4.320 -0.012 0.000 0.208 336 K C 2.252 178.904 176.600 0.086 0.000 1.048 336 K CA 1.543 57.881 56.287 0.085 0.000 0.928 336 K CB -0.232 32.306 32.500 0.065 0.000 0.713 336 K HN 0.238 nan 8.250 nan 0.000 0.442 337 C N -0.021 119.346 119.300 0.113 0.000 2.429 337 C HA -0.150 4.303 4.460 -0.012 0.000 0.277 337 C C 2.551 177.629 174.990 0.146 0.000 1.262 337 C CA 0.416 59.502 59.018 0.114 0.000 1.733 337 C CB -0.858 26.954 27.740 0.119 0.000 2.010 337 C HN 0.475 nan 8.230 nan 0.000 0.483 338 Y N 1.234 121.578 120.300 0.073 0.000 2.242 338 Y HA -0.058 4.485 4.550 -0.012 0.000 0.291 338 Y C 2.130 178.059 175.900 0.048 0.000 1.137 338 Y CA 1.331 59.472 58.100 0.070 0.000 1.181 338 Y CB -0.502 38.005 38.460 0.079 0.000 0.989 338 Y HN 0.248 nan 8.280 nan 0.000 0.527 339 L N 0.051 121.227 121.223 -0.078 0.000 2.093 339 L HA -0.183 4.150 4.340 -0.012 0.000 0.208 339 L C 2.534 179.320 176.870 -0.141 0.000 1.085 339 L CA 1.761 56.506 54.840 -0.158 0.000 0.755 339 L CB -0.576 41.466 42.059 -0.029 0.000 0.904 339 L HN 0.277 nan 8.230 nan 0.000 0.435 340 E N -0.217 119.942 120.200 -0.068 0.000 2.085 340 E HA -0.257 4.086 4.350 -0.012 0.000 0.194 340 E C 2.190 178.746 176.600 -0.074 0.000 0.994 340 E CA 1.061 57.432 56.400 -0.048 0.000 0.801 340 E CB 0.156 29.851 29.700 -0.007 0.000 0.743 340 E HN 0.429 nan 8.360 nan 0.000 0.453 341 Q N 0.748 120.488 119.800 -0.099 0.000 2.014 341 Q HA -0.224 4.109 4.340 -0.012 0.000 0.207 341 Q C 2.157 178.075 176.000 -0.137 0.000 0.993 341 Q CA 1.683 57.424 55.803 -0.103 0.000 0.850 341 Q CB -0.365 28.308 28.738 -0.108 0.000 0.916 341 Q HN 0.296 nan 8.270 nan 0.000 0.417 342 K N -0.206 120.055 120.400 -0.232 0.000 2.009 342 K HA -0.111 4.202 4.320 -0.012 0.000 0.210 342 K C 2.273 178.810 176.600 -0.105 0.000 1.049 342 K CA 1.772 57.951 56.287 -0.180 0.000 0.929 342 K CB -0.266 32.093 32.500 -0.234 0.000 0.714 342 K HN 0.200 nan 8.250 nan 0.000 0.440 343 T N 0.838 115.334 114.554 -0.096 0.000 2.759 343 T HA -0.111 4.232 4.350 -0.012 0.000 0.269 343 T C 1.992 176.664 174.700 -0.047 0.000 1.042 343 T CA 1.289 63.352 62.100 -0.060 0.000 1.140 343 T CB -0.106 68.732 68.868 -0.049 0.000 0.864 343 T HN -0.035 nan 8.240 nan 0.000 0.455 344 V N 0.508 120.393 119.914 -0.049 0.000 2.341 344 V HA -0.061 4.052 4.120 -0.012 0.000 0.240 344 V C 2.521 178.595 176.094 -0.034 0.000 1.035 344 V CA 1.164 63.441 62.300 -0.038 0.000 1.033 344 V CB -0.422 31.380 31.823 -0.035 0.000 0.678 344 V HN 0.509 nan 8.190 nan 0.000 0.464 345 C N 0.615 119.893 119.300 -0.038 0.000 2.626 345 C HA 0.604 5.057 4.460 -0.012 0.000 0.266 345 C C 1.246 176.220 174.990 -0.027 0.000 1.317 345 C CA -0.166 58.835 59.018 -0.028 0.000 1.716 345 C CB -1.617 26.109 27.740 -0.023 0.000 1.819 345 C HN 0.867 nan 8.230 nan 0.000 0.578 346 G N 0.846 109.625 108.800 -0.036 0.000 2.662 346 G HA2 -0.093 3.859 3.960 -0.012 0.000 0.686 346 G HA3 -0.093 3.859 3.960 -0.012 0.000 0.686 346 G C 0.145 175.020 174.900 -0.041 0.000 1.271 346 G CA -0.313 44.768 45.100 -0.032 0.000 0.816 346 G HN 0.183 nan 8.290 nan 0.000 0.608 347 E N 0.615 120.795 120.200 -0.033 0.000 2.216 347 E HA -0.116 4.227 4.350 -0.012 0.000 0.192 347 E C 2.356 178.946 176.600 -0.017 0.000 0.988 347 E CA 1.170 57.550 56.400 -0.033 0.000 0.834 347 E CB -0.183 29.504 29.700 -0.021 0.000 0.772 347 E HN 0.657 nan 8.360 nan 0.000 0.479 348 N N 1.692 120.386 118.700 -0.010 0.000 2.443 348 N HA -0.188 4.545 4.740 -0.012 0.000 0.184 348 N C 0.824 176.335 175.510 0.002 0.000 1.037 348 N CA 0.313 53.363 53.050 -0.001 0.000 0.896 348 N CB -0.433 38.054 38.487 -0.000 0.000 0.959 348 N HN 0.159 nan 8.380 nan 0.000 0.442 349 L N 0.291 121.510 121.223 -0.006 0.000 3.826 349 L HA -0.146 4.186 4.340 -0.012 0.000 0.566 349 L C -2.037 174.836 176.870 0.006 0.000 1.217 349 L CA -0.457 54.383 54.840 -0.000 0.000 0.823 349 L CB -1.407 40.663 42.059 0.019 0.000 1.381 349 L HN 0.260 nan 8.230 nan 0.000 0.825 350 P HA 0.355 nan 4.420 nan 0.000 0.279 350 P C -2.356 174.949 177.300 0.009 0.000 1.282 350 P CA -1.278 61.826 63.100 0.006 0.000 0.788 350 P CB -0.057 31.646 31.700 0.005 0.000 1.139 351 P HA 0.119 nan 4.420 nan 0.000 0.265 351 P C -0.081 177.229 177.300 0.017 0.000 1.193 351 P CA 0.331 63.439 63.100 0.014 0.000 0.765 351 P CB 0.125 31.834 31.700 0.016 0.000 0.823 352 L N 2.604 123.839 121.223 0.019 0.000 2.485 352 L HA 0.213 4.546 4.340 -0.012 0.000 0.275 352 L C 1.033 177.926 176.870 0.039 0.000 1.207 352 L CA 0.659 55.513 54.840 0.023 0.000 0.855 352 L CB 0.099 42.172 42.059 0.022 0.000 1.114 352 L HN 0.482 nan 8.230 nan 0.000 0.485 353 T N -1.409 113.170 114.554 0.042 0.000 2.893 353 T HA 0.207 4.550 4.350 -0.012 0.000 0.291 353 T C 0.575 175.331 174.700 0.094 0.000 1.028 353 T CA -0.691 61.454 62.100 0.076 0.000 0.995 353 T CB 1.006 69.913 68.868 0.065 0.000 1.051 353 T HN 0.497 nan 8.240 nan 0.000 0.470 354 Y N 2.218 122.536 120.300 0.030 0.000 2.139 354 Y HA -0.256 4.287 4.550 -0.012 0.000 0.282 354 Y C 1.604 177.517 175.900 0.023 0.000 1.179 354 Y CA 2.509 60.630 58.100 0.036 0.000 1.161 354 Y CB -0.644 37.856 38.460 0.066 0.000 0.970 354 Y HN 0.835 nan 8.280 nan 0.000 0.511 355 D N -0.456 119.992 120.400 0.081 0.000 2.123 355 D HA -0.230 4.403 4.640 -0.012 0.000 0.196 355 D C 2.068 178.320 176.300 -0.080 0.000 0.992 355 D CA 1.865 55.864 54.000 -0.002 0.000 0.833 355 D CB -0.336 40.499 40.800 0.058 0.000 0.954 355 D HN 0.519 nan 8.370 nan 0.000 0.455 356 Q N -0.028 119.741 119.800 -0.051 0.000 2.124 356 Q HA -0.071 4.262 4.340 -0.012 0.000 0.202 356 Q C 2.293 178.238 176.000 -0.092 0.000 0.977 356 Q CA 0.678 56.448 55.803 -0.055 0.000 0.850 356 Q CB -0.117 28.606 28.738 -0.026 0.000 0.901 356 Q HN 0.370 nan 8.270 nan 0.000 0.429 357 L N 0.865 122.006 121.223 -0.138 0.000 2.129 357 L HA -0.242 4.091 4.340 -0.012 0.000 0.212 357 L C 2.162 178.921 176.870 -0.184 0.000 1.087 357 L CA 1.247 55.992 54.840 -0.159 0.000 0.757 357 L CB -0.583 41.350 42.059 -0.211 0.000 0.896 357 L HN 0.217 nan 8.230 nan 0.000 0.434 358 K N -0.269 119.981 120.400 -0.251 0.000 2.209 358 K HA -0.129 4.184 4.320 -0.012 0.000 0.204 358 K C 0.814 177.342 176.600 -0.119 0.000 1.048 358 K CA 1.038 57.203 56.287 -0.204 0.000 0.940 358 K CB -0.164 32.213 32.500 -0.205 0.000 0.729 358 K HN 0.362 nan 8.250 nan 0.000 0.451 359 D N 0.832 121.175 120.400 -0.094 0.000 2.325 359 D HA 0.059 4.692 4.640 -0.012 0.000 0.225 359 D C 0.184 176.457 176.300 -0.046 0.000 1.096 359 D CA 0.262 54.225 54.000 -0.061 0.000 0.844 359 D CB 0.193 40.964 40.800 -0.050 0.000 0.925 359 D HN 0.117 nan 8.370 nan 0.000 0.513 360 L N 1.629 122.826 121.223 -0.044 0.000 2.536 360 L HA 0.186 4.519 4.340 -0.012 0.000 0.242 360 L C 1.319 178.184 176.870 -0.008 0.000 1.280 360 L CA -0.383 54.446 54.840 -0.018 0.000 1.221 360 L CB -0.020 42.036 42.059 -0.004 0.000 1.449 360 L HN -0.219 nan 8.230 nan 0.000 0.405 361 N N 0.761 119.451 118.700 -0.015 0.000 2.188 361 N HA -0.163 4.570 4.740 -0.012 0.000 0.184 361 N C 1.696 177.208 175.510 0.004 0.000 1.018 361 N CA 1.008 54.049 53.050 -0.015 0.000 0.858 361 N CB 0.117 38.591 38.487 -0.021 0.000 0.989 361 N HN 0.389 nan 8.380 nan 0.000 0.426 362 L N 1.033 122.263 121.223 0.012 0.000 2.005 362 L HA -0.021 4.312 4.340 -0.012 0.000 0.207 362 L C 2.089 178.982 176.870 0.039 0.000 1.072 362 L CA 1.191 56.046 54.840 0.025 0.000 0.744 362 L CB -0.945 41.130 42.059 0.027 0.000 0.895 362 L HN 0.044 nan 8.230 nan 0.000 0.433 363 L N -0.279 120.971 121.223 0.044 0.000 2.083 363 L HA -0.236 4.096 4.340 -0.012 0.000 0.209 363 L C 2.284 179.198 176.870 0.074 0.000 1.083 363 L CA 1.995 56.868 54.840 0.055 0.000 0.752 363 L CB -1.063 41.033 42.059 0.062 0.000 0.899 363 L HN 0.479 nan 8.230 nan 0.000 0.433 364 D N -0.499 119.950 120.400 0.082 0.000 2.106 364 D HA -0.257 4.376 4.640 -0.012 0.000 0.191 364 D C 2.145 178.515 176.300 0.117 0.000 0.997 364 D CA 1.490 55.575 54.000 0.141 0.000 0.834 364 D CB 0.105 40.936 40.800 0.053 0.000 0.956 364 D HN 0.387 nan 8.370 nan 0.000 0.448 365 R N -0.416 120.106 120.500 0.038 0.000 2.189 365 R HA -0.030 4.303 4.340 -0.012 0.000 0.218 365 R C 2.665 178.980 176.300 0.026 0.000 1.074 365 R CA 0.582 56.684 56.100 0.002 0.000 0.991 365 R CB -0.153 30.176 30.300 0.049 0.000 0.883 365 R HN 0.305 nan 8.270 nan 0.000 0.457 366 C N 0.359 119.691 119.300 0.054 0.000 2.446 366 C HA -0.009 4.444 4.460 -0.012 0.000 0.277 366 C C 2.476 177.566 174.990 0.166 0.000 1.275 366 C CA 0.354 59.441 59.018 0.116 0.000 1.727 366 C CB -0.629 27.202 27.740 0.150 0.000 2.010 366 C HN 0.410 nan 8.230 nan 0.000 0.486 367 I N 0.934 121.563 120.570 0.099 0.000 2.142 367 I HA -0.222 3.941 4.170 -0.012 0.000 0.240 367 I C 2.648 178.839 176.117 0.124 0.000 1.078 367 I CA 1.567 62.900 61.300 0.056 0.000 1.343 367 I CB -0.548 37.384 38.000 -0.115 0.000 1.046 367 I HN 0.313 nan 8.210 nan 0.000 0.405 368 K N 0.713 121.207 120.400 0.157 0.000 2.074 368 K HA -0.301 4.012 4.320 -0.012 0.000 0.209 368 K C 2.087 178.771 176.600 0.140 0.000 1.048 368 K CA 2.112 58.478 56.287 0.132 0.000 0.926 368 K CB -0.023 32.333 32.500 -0.240 0.000 0.713 368 K HN 0.133 nan 8.250 nan 0.000 0.444 369 E N -0.250 119.994 120.200 0.074 0.000 2.112 369 E HA -0.078 4.264 4.350 -0.012 0.000 0.190 369 E C 1.597 178.235 176.600 0.063 0.000 0.979 369 E CA 1.682 58.055 56.400 -0.044 0.000 0.814 369 E CB -0.126 29.229 29.700 -0.575 0.000 0.762 369 E HN 0.262 nan 8.360 nan 0.000 0.460 370 T N 1.003 115.740 114.554 0.305 0.000 2.652 370 T HA -0.148 4.195 4.350 -0.012 0.000 0.267 370 T C 1.795 176.620 174.700 0.210 0.000 1.039 370 T CA 1.461 63.788 62.100 0.378 0.000 1.153 370 T CB -0.349 68.740 68.868 0.369 0.000 0.863 370 T HN 0.142 nan 8.240 nan 0.000 0.428 371 L N 0.403 121.727 121.223 0.168 0.000 2.265 371 L HA -0.035 4.298 4.340 -0.012 0.000 0.215 371 L C 2.864 179.755 176.870 0.035 0.000 1.117 371 L CA 0.956 55.846 54.840 0.083 0.000 0.782 371 L CB -0.385 41.735 42.059 0.101 0.000 0.914 371 L HN 0.171 nan 8.230 nan 0.000 0.441 372 R N 0.324 120.907 120.500 0.137 0.000 2.073 372 R HA -0.113 4.220 4.340 -0.012 0.000 0.229 372 R C 2.132 178.365 176.300 -0.111 0.000 1.120 372 R CA 1.313 57.456 56.100 0.073 0.000 0.967 372 R CB -0.002 30.366 30.300 0.113 0.000 0.862 372 R HN 0.323 nan 8.270 nan 0.000 0.436 373 L N -0.267 120.905 121.223 -0.085 0.000 2.354 373 L HA 0.119 4.452 4.340 -0.012 0.000 0.212 373 L C 0.789 177.587 176.870 -0.121 0.000 1.091 373 L CA 0.366 55.141 54.840 -0.108 0.000 0.828 373 L CB 0.348 42.366 42.059 -0.067 0.000 0.973 373 L HN -0.053 nan 8.230 nan 0.000 0.461 374 R N 0.276 120.715 120.500 -0.102 0.000 2.782 374 R HA 0.303 4.636 4.340 -0.012 0.000 0.293 374 R C -2.565 173.676 176.300 -0.099 0.000 1.333 374 R CA -1.873 54.086 56.100 -0.234 0.000 1.479 374 R CB 0.067 30.057 30.300 -0.518 0.000 1.306 374 R HN -0.043 nan 8.270 nan 0.000 0.654 375 P HA 0.176 nan 4.420 nan 0.000 0.271 375 P C -2.026 175.266 177.300 -0.014 0.000 1.220 375 P CA -1.161 61.892 63.100 -0.078 0.000 0.768 375 P CB 0.954 32.583 31.700 -0.118 0.000 0.848 376 P HA 0.039 nan 4.420 nan 0.000 0.221 376 P C 0.414 177.790 177.300 0.126 0.000 1.150 376 P CA 1.258 64.422 63.100 0.106 0.000 0.800 376 P CB 0.185 31.945 31.700 0.101 0.000 0.787 377 I N -0.022 120.588 120.570 0.068 0.000 2.337 377 I HA 0.259 4.422 4.170 -0.012 0.000 0.285 377 I C 1.535 177.706 176.117 0.091 0.000 1.041 377 I CA -0.369 60.992 61.300 0.102 0.000 1.199 377 I CB 1.135 39.185 38.000 0.084 0.000 1.370 377 I HN -0.136 nan 8.210 nan 0.000 0.470 378 M N 6.003 125.678 119.600 0.124 0.000 2.288 378 M HA 0.195 4.668 4.480 -0.012 0.000 0.266 378 M C 0.089 176.454 176.300 0.109 0.000 1.072 378 M CA 1.746 57.086 55.300 0.067 0.000 1.132 378 M CB 0.581 33.169 32.600 -0.021 0.000 1.386 378 M HN 0.396 nan 8.290 nan 0.000 0.432 379 I N 0.529 121.187 120.570 0.146 0.000 2.569 379 I HA 0.299 4.462 4.170 -0.012 0.000 0.290 379 I C -1.311 174.889 176.117 0.140 0.000 1.088 379 I CA -0.570 60.823 61.300 0.156 0.000 1.047 379 I CB 2.259 40.370 38.000 0.185 0.000 1.237 379 I HN 0.067 nan 8.210 nan 0.000 0.421 380 M N 6.623 126.292 119.600 0.115 0.000 2.336 380 M HA 0.593 5.066 4.480 -0.012 0.000 0.342 380 M C -0.597 175.725 176.300 0.036 0.000 1.128 380 M CA -0.065 55.325 55.300 0.151 0.000 1.016 380 M CB 1.962 34.658 32.600 0.161 0.000 1.665 380 M HN 0.511 nan 8.290 nan 0.000 0.445 381 M N 2.316 121.963 119.600 0.078 0.000 2.591 381 M HA 0.670 5.142 4.480 -0.012 0.000 0.306 381 M C -1.342 174.771 176.300 -0.312 0.000 1.190 381 M CA -0.639 54.590 55.300 -0.119 0.000 0.889 381 M CB 1.725 34.309 32.600 -0.027 0.000 1.728 381 M HN 0.560 nan 8.290 nan 0.000 0.458 382 R N 2.708 123.049 120.500 -0.264 0.000 2.698 382 R HA 0.509 4.842 4.340 -0.012 0.000 0.275 382 R C -1.466 174.714 176.300 -0.199 0.000 1.001 382 R CA -0.913 55.029 56.100 -0.264 0.000 0.896 382 R CB 1.998 32.186 30.300 -0.187 0.000 1.218 382 R HN 0.748 nan 8.270 nan 0.000 0.462 383 M N 1.783 121.275 119.600 -0.179 0.000 2.188 383 M HA 0.432 4.905 4.480 -0.012 0.000 0.357 383 M C -0.601 175.639 176.300 -0.101 0.000 1.204 383 M CA -0.424 54.795 55.300 -0.134 0.000 1.095 383 M CB 1.337 33.862 32.600 -0.126 0.000 1.604 383 M HN 0.681 nan 8.290 nan 0.000 0.464 384 A N 6.472 129.239 122.820 -0.089 0.000 2.350 384 A HA 0.396 4.708 4.320 -0.012 0.000 0.293 384 A C 0.646 178.191 177.584 -0.065 0.000 1.231 384 A CA -0.411 51.582 52.037 -0.073 0.000 0.883 384 A CB -0.092 18.864 19.000 -0.074 0.000 1.133 384 A HN 0.983 nan 8.150 nan 0.000 0.533 385 R N 1.511 121.981 120.500 -0.050 0.000 2.128 385 R HA 0.049 4.382 4.340 -0.012 0.000 0.211 385 R C 0.465 176.741 176.300 -0.039 0.000 1.067 385 R CA 1.393 57.469 56.100 -0.042 0.000 1.010 385 R CB -0.234 30.050 30.300 -0.026 0.000 0.922 385 R HN 0.772 nan 8.270 nan 0.000 0.457 386 T N -0.063 114.469 114.554 -0.036 0.000 2.932 386 T HA 0.508 4.851 4.350 -0.012 0.000 0.289 386 T C -2.905 171.769 174.700 -0.044 0.000 1.039 386 T CA -2.524 59.555 62.100 -0.034 0.000 1.024 386 T CB 2.493 71.349 68.868 -0.019 0.000 1.090 386 T HN -0.202 nan 8.240 nan 0.000 0.496 387 P HA 0.371 nan 4.420 nan 0.000 0.275 387 P C -0.826 176.453 177.300 -0.034 0.000 1.227 387 P CA -0.388 62.681 63.100 -0.052 0.000 0.781 387 P CB 0.478 32.149 31.700 -0.048 0.000 0.906 388 Q N 1.026 120.806 119.800 -0.034 0.000 2.394 388 Q HA 0.531 4.864 4.340 -0.012 0.000 0.273 388 Q C -0.719 175.282 176.000 0.003 0.000 1.089 388 Q CA -0.341 55.453 55.803 -0.015 0.000 0.812 388 Q CB 2.170 30.895 28.738 -0.022 0.000 1.353 388 Q HN 0.314 nan 8.270 nan 0.000 0.438 389 T N 0.674 115.237 114.554 0.015 0.000 2.809 389 T HA 0.650 4.993 4.350 -0.012 0.000 0.284 389 T C -0.634 174.093 174.700 0.044 0.000 0.992 389 T CA -0.491 61.628 62.100 0.032 0.000 0.957 389 T CB 1.274 70.154 68.868 0.019 0.000 0.942 389 T HN 0.249 nan 8.240 nan 0.000 0.439 390 V N 2.120 122.079 119.914 0.075 0.000 2.808 390 V HA 0.648 4.761 4.120 -0.012 0.000 0.308 390 V C 0.307 176.476 176.094 0.124 0.000 1.099 390 V CA -0.346 62.008 62.300 0.090 0.000 0.920 390 V CB 1.693 33.570 31.823 0.090 0.000 1.014 390 V HN 1.205 nan 8.190 nan 0.000 0.425 391 A N 3.737 126.608 122.820 0.084 0.000 2.799 391 A HA 0.007 4.320 4.320 -0.012 0.000 0.287 391 A C 1.819 179.296 177.584 -0.177 0.000 1.484 391 A CA 1.851 53.918 52.037 0.050 0.000 0.813 391 A CB -1.620 17.498 19.000 0.197 0.000 1.009 391 A HN 2.827 nan 8.150 nan 0.000 0.545 392 G N -4.099 104.596 108.800 -0.175 0.000 2.199 392 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.254 392 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.254 392 G C 0.030 174.717 174.900 -0.355 0.000 0.982 392 G CA 0.800 45.717 45.100 -0.304 0.000 0.632 392 G HN 1.521 nan 8.290 nan 0.000 0.529 393 Y N 0.578 120.904 120.300 0.044 0.000 2.419 393 Y HA 0.655 5.198 4.550 -0.012 0.000 0.328 393 Y C 0.702 176.612 175.900 0.017 0.000 1.162 393 Y CA -0.452 57.672 58.100 0.039 0.000 1.174 393 Y CB 1.970 40.467 38.460 0.060 0.000 1.228 393 Y HN 0.009 nan 8.280 nan 0.000 0.473 394 T N 3.866 118.524 114.554 0.174 0.000 2.786 394 T HA 0.476 4.819 4.350 -0.012 0.000 0.283 394 T C -0.407 174.298 174.700 0.008 0.000 0.992 394 T CA -0.580 61.557 62.100 0.062 0.000 0.954 394 T CB 0.305 69.188 68.868 0.025 0.000 0.934 394 T HN 0.354 nan 8.240 nan 0.000 0.440 395 I N 6.038 126.587 120.570 -0.035 0.000 2.352 395 I HA 0.277 4.440 4.170 -0.012 0.000 0.290 395 I C -2.056 173.924 176.117 -0.228 0.000 1.036 395 I CA -2.305 58.911 61.300 -0.139 0.000 1.336 395 I CB 1.061 39.014 38.000 -0.077 0.000 1.407 395 I HN 0.327 nan 8.210 nan 0.000 0.497 396 P HA 0.223 nan 4.420 nan 0.000 0.275 396 P C -2.515 174.620 177.300 -0.275 0.000 1.228 396 P CA -1.553 61.356 63.100 -0.319 0.000 0.786 396 P CB -0.132 31.349 31.700 -0.365 0.000 0.927 397 P HA 0.060 nan 4.420 nan 0.000 0.264 397 P C 1.040 178.277 177.300 -0.105 0.000 1.183 397 P CA 1.347 64.381 63.100 -0.110 0.000 0.763 397 P CB 0.001 31.654 31.700 -0.078 0.000 0.807 398 G N 1.224 109.978 108.800 -0.076 0.000 2.307 398 G HA2 -0.176 3.777 3.960 -0.012 0.000 0.210 398 G HA3 -0.176 3.777 3.960 -0.012 0.000 0.210 398 G C 0.131 175.021 174.900 -0.016 0.000 1.005 398 G CA -0.414 44.654 45.100 -0.053 0.000 0.634 398 G HN 0.643 nan 8.290 nan 0.000 0.496 399 H N 1.863 120.830 119.070 -0.171 0.000 2.790 399 H HA 0.284 4.832 4.556 -0.012 0.000 0.358 399 H C 0.169 175.344 175.328 -0.256 0.000 1.103 399 H CA 0.159 56.072 56.048 -0.224 0.000 1.426 399 H CB 0.479 30.133 29.762 -0.181 0.000 1.424 399 H HN 0.271 nan 8.280 nan 0.000 0.599 400 Q N 2.817 122.441 119.800 -0.295 0.000 2.349 400 Q HA 0.214 4.547 4.340 -0.012 0.000 0.254 400 Q C -0.600 175.265 176.000 -0.226 0.000 0.980 400 Q CA -0.481 55.158 55.803 -0.274 0.000 0.924 400 Q CB 1.623 30.133 28.738 -0.381 0.000 1.209 400 Q HN 0.288 nan 8.270 nan 0.000 0.445 401 V N 3.394 123.192 119.914 -0.194 0.000 2.406 401 V HA 0.244 4.357 4.120 -0.012 0.000 0.272 401 V C -0.035 175.869 176.094 -0.316 0.000 1.043 401 V CA -0.458 61.703 62.300 -0.232 0.000 0.915 401 V CB 0.957 32.677 31.823 -0.171 0.000 0.988 401 V HN 0.859 nan 8.190 nan 0.000 0.466 402 C N 4.867 123.861 119.300 -0.510 0.000 2.561 402 C HA 0.838 5.290 4.460 -0.012 0.000 0.319 402 C C 0.064 174.738 174.990 -0.528 0.000 1.198 402 C CA -0.828 57.804 59.018 -0.644 0.000 1.665 402 C CB 1.471 28.509 27.740 -1.170 0.000 2.258 402 C HN 0.614 nan 8.230 nan 0.000 0.493 403 V N 1.665 121.403 119.914 -0.294 0.000 2.769 403 V HA 0.744 4.857 4.120 -0.012 0.000 0.312 403 V C -0.109 176.033 176.094 0.080 0.000 1.061 403 V CA -0.241 61.994 62.300 -0.109 0.000 0.931 403 V CB 2.118 33.789 31.823 -0.253 0.000 1.010 403 V HN 0.920 nan 8.190 nan 0.000 0.433 404 S N 3.977 119.796 115.700 0.198 0.000 2.640 404 S HA 0.489 4.951 4.470 -0.012 0.000 0.320 404 S C -1.923 172.764 174.600 0.145 0.000 1.097 404 S CA -1.469 56.846 58.200 0.192 0.000 1.092 404 S CB 1.820 65.153 63.200 0.222 0.000 0.988 404 S HN 0.501 nan 8.310 nan 0.000 0.470 405 P HA -0.098 nan 4.420 nan 0.000 0.216 405 P C 1.466 178.784 177.300 0.030 0.000 1.153 405 P CA 1.430 64.586 63.100 0.093 0.000 0.858 405 P CB -0.134 31.587 31.700 0.034 0.000 0.789 406 T N -0.582 113.972 114.554 0.001 0.000 2.624 406 T HA -0.154 4.188 4.350 -0.012 0.000 0.268 406 T C 1.847 176.524 174.700 -0.039 0.000 1.041 406 T CA 1.643 63.716 62.100 -0.045 0.000 1.159 406 T CB -1.209 67.626 68.868 -0.055 0.000 0.863 406 T HN -0.081 nan 8.240 nan 0.000 0.434 407 V N 1.889 121.806 119.914 0.005 0.000 2.323 407 V HA -0.131 3.982 4.120 -0.012 0.000 0.244 407 V C 2.444 178.553 176.094 0.025 0.000 1.041 407 V CA 1.594 63.894 62.300 -0.001 0.000 1.025 407 V CB -0.746 31.091 31.823 0.022 0.000 0.656 407 V HN 0.375 nan 8.190 nan 0.000 0.451 408 N N 0.406 119.163 118.700 0.094 0.000 2.094 408 N HA -0.227 4.506 4.740 -0.012 0.000 0.191 408 N C 1.728 177.415 175.510 0.296 0.000 1.023 408 N CA 1.411 54.577 53.050 0.192 0.000 0.857 408 N CB -0.311 38.329 38.487 0.255 0.000 1.013 408 N HN 0.574 nan 8.380 nan 0.000 0.426 409 Q N -0.715 119.154 119.800 0.115 0.000 2.373 409 Q HA 0.185 4.518 4.340 -0.012 0.000 0.206 409 Q C 0.933 176.475 176.000 -0.764 0.000 0.942 409 Q CA 0.138 55.864 55.803 -0.127 0.000 0.953 409 Q CB 0.442 29.086 28.738 -0.157 0.000 1.022 409 Q HN 0.210 nan 8.270 nan 0.000 0.502 410 R N -0.372 119.928 120.500 -0.333 0.000 2.496 410 R HA 0.156 4.489 4.340 -0.012 0.000 0.369 410 R C -0.870 175.456 176.300 0.044 0.000 0.896 410 R CA -0.200 55.742 56.100 -0.263 0.000 1.147 410 R CB 0.671 30.868 30.300 -0.171 0.000 1.697 410 R HN 0.102 nan 8.270 nan 0.000 0.518 411 L N 2.609 123.999 121.223 0.279 0.000 2.456 411 L HA 0.139 4.472 4.340 -0.012 0.000 0.277 411 L C 0.937 177.944 176.870 0.228 0.000 1.124 411 L CA 0.602 55.551 54.840 0.182 0.000 0.880 411 L CB 0.860 43.005 42.059 0.143 0.000 1.192 411 L HN 0.052 nan 8.230 nan 0.000 0.463 412 K N 1.946 122.431 120.400 0.143 0.000 2.049 412 K HA -0.283 4.029 4.320 -0.012 0.000 0.219 412 K C 1.164 177.842 176.600 0.131 0.000 1.056 412 K CA 2.522 58.891 56.287 0.136 0.000 0.946 412 K CB -0.141 32.429 32.500 0.118 0.000 0.723 412 K HN 0.754 nan 8.250 nan 0.000 0.453 413 D N -0.504 119.980 120.400 0.140 0.000 2.220 413 D HA -0.173 4.460 4.640 -0.012 0.000 0.198 413 D C 1.771 178.097 176.300 0.042 0.000 1.001 413 D CA 1.989 56.056 54.000 0.112 0.000 0.875 413 D CB -0.158 40.742 40.800 0.166 0.000 0.921 413 D HN 0.392 nan 8.370 nan 0.000 0.454 414 S N -2.719 112.988 115.700 0.012 0.000 2.649 414 S HA 0.139 4.602 4.470 -0.012 0.000 0.246 414 S C -0.016 174.379 174.600 -0.342 0.000 1.057 414 S CA -0.754 57.338 58.200 -0.180 0.000 1.051 414 S CB -0.057 62.987 63.200 -0.259 0.000 1.018 414 S HN 0.162 nan 8.310 nan 0.000 0.569 415 W N 2.477 123.778 121.300 0.001 0.000 2.361 415 W HA 0.635 5.291 4.660 -0.006 0.000 0.314 415 W C -0.647 175.849 176.519 -0.038 0.000 1.041 415 W CA -0.887 56.444 57.345 -0.024 0.000 1.241 415 W CB 1.305 30.753 29.460 -0.020 0.000 1.279 415 W HN -0.151 nan 8.180 nan 0.000 0.436 416 V N 4.491 124.488 119.914 0.138 0.000 2.485 416 V HA -0.060 4.053 4.120 -0.012 0.000 0.287 416 V C 0.607 176.743 176.094 0.069 0.000 1.022 416 V CA -0.187 62.152 62.300 0.064 0.000 1.067 416 V CB 0.002 31.828 31.823 0.005 0.000 0.967 416 V HN 0.697 nan 8.190 nan 0.000 0.479 417 E N 3.344 123.571 120.200 0.045 0.000 2.369 417 E HA -0.291 4.052 4.350 -0.012 0.000 0.165 417 E C 1.375 177.983 176.600 0.013 0.000 1.622 417 E CA 0.605 57.015 56.400 0.018 0.000 0.660 417 E CB -0.469 29.226 29.700 -0.008 0.000 1.085 417 E HN 0.881 nan 8.360 nan 0.000 0.346 418 R N 0.663 121.185 120.500 0.036 0.000 2.081 418 R HA -0.124 4.209 4.340 -0.012 0.000 0.235 418 R C 1.869 178.121 176.300 -0.080 0.000 1.131 418 R CA 1.363 57.469 56.100 0.009 0.000 0.960 418 R CB -0.241 30.088 30.300 0.048 0.000 0.856 418 R HN 0.377 nan 8.270 nan 0.000 0.436 419 L N 0.998 122.189 121.223 -0.054 0.000 2.599 419 L HA 0.137 4.470 4.340 -0.012 0.000 0.230 419 L C 0.085 176.919 176.870 -0.059 0.000 1.141 419 L CA -0.107 54.697 54.840 -0.061 0.000 0.877 419 L CB -0.353 41.683 42.059 -0.039 0.000 1.009 419 L HN 0.148 nan 8.230 nan 0.000 0.447 420 D N 0.117 120.477 120.400 -0.066 0.000 2.308 420 D HA 0.044 4.677 4.640 -0.012 0.000 0.251 420 D C -0.500 175.740 176.300 -0.100 0.000 1.127 420 D CA -0.288 53.676 54.000 -0.060 0.000 0.876 420 D CB 0.683 41.449 40.800 -0.057 0.000 1.176 420 D HN -0.081 nan 8.370 nan 0.000 0.446 421 F N 4.482 124.293 119.950 -0.232 0.000 2.509 421 F HA 0.216 4.737 4.527 -0.009 0.000 0.350 421 F C -0.138 175.535 175.800 -0.213 0.000 1.220 421 F CA -0.311 57.480 58.000 -0.348 0.000 1.151 421 F CB -0.271 38.412 39.000 -0.527 0.000 1.379 421 F HN 0.288 nan 8.300 nan 0.000 0.610 422 N N 7.331 125.723 118.700 -0.514 0.000 2.623 422 N HA 0.274 5.007 4.740 -0.012 0.000 0.256 422 N C -2.307 172.924 175.510 -0.465 0.000 1.045 422 N CA -1.845 50.978 53.050 -0.379 0.000 0.863 422 N CB 1.499 39.849 38.487 -0.229 0.000 1.182 422 N HN 0.186 nan 8.380 nan 0.000 0.523 423 P HA -0.017 nan 4.420 nan 0.000 0.225 423 P C -0.045 177.207 177.300 -0.080 0.000 1.148 423 P CA 0.988 63.946 63.100 -0.237 0.000 0.779 423 P CB 0.324 31.924 31.700 -0.167 0.000 0.780 424 D N -1.453 118.865 120.400 -0.136 0.000 2.339 424 D HA -0.003 4.630 4.640 -0.012 0.000 0.217 424 D C 1.855 178.064 176.300 -0.152 0.000 1.050 424 D CA 0.130 54.078 54.000 -0.086 0.000 0.856 424 D CB -0.413 40.349 40.800 -0.063 0.000 0.922 424 D HN 0.242 nan 8.370 nan 0.000 0.518 425 R N 0.118 120.426 120.500 -0.319 0.000 2.241 425 R HA -0.138 4.195 4.340 -0.012 0.000 0.224 425 R C 0.558 176.606 176.300 -0.420 0.000 1.101 425 R CA 1.001 56.864 56.100 -0.394 0.000 0.995 425 R CB -0.575 29.427 30.300 -0.496 0.000 0.870 425 R HN 0.253 nan 8.270 nan 0.000 0.463 426 Y N 0.530 120.792 120.300 -0.062 0.000 2.461 426 Y HA 0.250 4.791 4.550 -0.014 0.000 0.277 426 Y C 1.379 177.240 175.900 -0.065 0.000 1.182 426 Y CA -0.152 57.907 58.100 -0.069 0.000 1.276 426 Y CB 0.418 38.822 38.460 -0.093 0.000 1.087 426 Y HN -0.032 nan 8.280 nan 0.000 0.519 427 L N -0.823 120.412 121.223 0.019 0.000 2.693 427 L HA 0.179 4.511 4.340 -0.012 0.000 0.235 427 L C 0.539 177.394 176.870 -0.026 0.000 1.127 427 L CA 0.117 54.958 54.840 0.001 0.000 0.914 427 L CB 0.255 42.310 42.059 -0.006 0.000 1.193 427 L HN 0.177 nan 8.230 nan 0.000 0.502 428 Q N -0.726 119.045 119.800 -0.048 0.000 2.665 428 Q HA 0.251 4.584 4.340 -0.012 0.000 0.176 428 Q C -0.727 175.238 176.000 -0.058 0.000 1.025 428 Q CA -0.759 55.011 55.803 -0.056 0.000 0.953 428 Q CB 0.801 29.496 28.738 -0.072 0.000 2.143 428 Q HN -0.091 nan 8.270 nan 0.000 0.464 429 D N 1.605 121.963 120.400 -0.069 0.000 2.280 429 D HA 0.206 4.839 4.640 -0.012 0.000 0.243 429 D C -0.880 175.348 176.300 -0.121 0.000 1.129 429 D CA -0.108 53.843 54.000 -0.081 0.000 0.848 429 D CB 0.330 41.085 40.800 -0.075 0.000 1.107 429 D HN 0.426 nan 8.370 nan 0.000 0.471 430 N N 1.622 120.239 118.700 -0.137 0.000 2.321 430 N HA 0.363 5.096 4.740 -0.012 0.000 0.290 430 N C -2.571 172.762 175.510 -0.295 0.000 1.212 430 N CA -1.478 51.431 53.050 -0.235 0.000 0.767 430 N CB 2.632 41.032 38.487 -0.146 0.000 1.494 430 N HN -0.060 nan 8.380 nan 0.000 0.479 431 P HA 0.060 nan 4.420 nan 0.000 0.241 431 P C 1.080 178.255 177.300 -0.210 0.000 1.191 431 P CA 0.470 63.300 63.100 -0.450 0.000 0.771 431 P CB 0.068 31.326 31.700 -0.736 0.000 0.929 432 A N 1.321 124.084 122.820 -0.095 0.000 1.940 432 A HA -0.165 4.147 4.320 -0.012 0.000 0.219 432 A C 2.345 179.936 177.584 0.013 0.000 1.176 432 A CA 2.465 54.555 52.037 0.088 0.000 0.631 432 A CB -1.165 17.857 19.000 0.036 0.000 0.814 432 A HN 0.410 nan 8.150 nan 0.000 0.446 433 S N -1.953 113.727 115.700 -0.033 0.000 2.497 433 S HA 0.234 4.697 4.470 -0.012 0.000 0.221 433 S C 1.915 176.474 174.600 -0.068 0.000 1.037 433 S CA 0.814 58.986 58.200 -0.047 0.000 0.920 433 S CB -0.499 62.677 63.200 -0.041 0.000 0.800 433 S HN 0.575 nan 8.310 nan 0.000 0.505 434 G N 1.202 109.946 108.800 -0.093 0.000 2.484 434 G HA2 0.154 4.107 3.960 -0.012 0.000 0.218 434 G HA3 0.154 4.107 3.960 -0.012 0.000 0.218 434 G C 0.508 175.352 174.900 -0.094 0.000 1.130 434 G CA 0.181 45.221 45.100 -0.099 0.000 0.784 434 G HN 0.574 nan 8.290 nan 0.000 0.543 435 E N -1.282 118.860 120.200 -0.097 0.000 2.370 435 E HA 0.413 4.756 4.350 -0.012 0.000 0.259 435 E C 0.284 176.813 176.600 -0.119 0.000 0.947 435 E CA -0.971 55.381 56.400 -0.081 0.000 0.809 435 E CB 1.614 31.282 29.700 -0.054 0.000 1.300 435 E HN -0.198 nan 8.360 nan 0.000 0.419 436 K N 0.231 120.517 120.400 -0.191 0.000 2.121 436 K HA 0.146 4.458 4.320 -0.012 0.000 0.203 436 K C 0.789 177.010 176.600 -0.632 0.000 1.041 436 K CA 0.955 56.925 56.287 -0.528 0.000 0.969 436 K CB 0.231 32.261 32.500 -0.784 0.000 0.799 436 K HN 0.402 nan 8.250 nan 0.000 0.456 437 F N -0.309 119.716 119.950 0.124 0.000 2.835 437 F HA 0.298 4.820 4.527 -0.008 0.000 0.342 437 F C 1.140 177.077 175.800 0.229 0.000 1.202 437 F CA -0.505 57.590 58.000 0.158 0.000 1.240 437 F CB 0.708 39.878 39.000 0.282 0.000 1.005 437 F HN -0.065 nan 8.300 nan 0.000 0.507 438 A N -0.426 122.585 122.820 0.319 0.000 1.930 438 A HA -0.077 4.236 4.320 -0.012 0.000 0.215 438 A C 0.065 177.980 177.584 0.553 0.000 1.176 438 A CA 1.021 53.289 52.037 0.384 0.000 0.632 438 A CB -0.286 18.840 19.000 0.210 0.000 0.819 438 A HN 0.413 nan 8.150 nan 0.000 0.445 439 Y N 0.356 120.872 120.300 0.359 0.000 2.376 439 Y HA 0.452 4.996 4.550 -0.010 0.000 0.326 439 Y C -0.313 175.728 175.900 0.235 0.000 0.970 439 Y CA -0.965 57.344 58.100 0.349 0.000 1.248 439 Y CB 1.783 40.490 38.460 0.411 0.000 1.117 439 Y HN 0.187 nan 8.280 nan 0.000 0.476 440 V N 5.063 124.909 119.914 -0.114 0.000 2.886 440 V HA 0.350 4.463 4.120 -0.012 0.000 0.368 440 V C -2.470 173.560 176.094 -0.105 0.000 1.313 440 V CA -0.963 61.310 62.300 -0.044 0.000 1.491 440 V CB 0.670 32.514 31.823 0.037 0.000 1.345 440 V HN 0.612 nan 8.190 nan 0.000 0.646 441 P HA 0.039 nan 4.420 nan 0.000 0.226 441 P C 0.696 177.761 177.300 -0.392 0.000 1.153 441 P CA 1.082 63.963 63.100 -0.365 0.000 0.777 441 P CB 0.075 31.450 31.700 -0.542 0.000 0.794 442 F N -0.329 119.637 119.950 0.026 0.000 2.668 442 F HA 0.430 4.949 4.527 -0.013 0.000 0.301 442 F C 1.633 177.495 175.800 0.103 0.000 1.106 442 F CA 0.333 58.387 58.000 0.090 0.000 1.289 442 F CB 0.071 39.134 39.000 0.105 0.000 1.006 442 F HN 0.003 nan 8.300 nan 0.000 0.535 443 G N 1.303 110.225 108.800 0.203 0.000 2.752 443 G HA2 0.172 4.125 3.960 -0.012 0.000 0.234 443 G HA3 0.172 4.125 3.960 -0.012 0.000 0.234 443 G C -0.636 174.263 174.900 -0.001 0.000 1.367 443 G CA -0.499 44.707 45.100 0.177 0.000 0.879 443 G HN 0.906 nan 8.290 nan 0.000 0.563 444 A N -1.707 121.076 122.820 -0.061 0.000 2.610 444 A HA 1.202 5.515 4.320 -0.012 0.000 0.291 444 A C 1.129 178.808 177.584 0.157 0.000 1.086 444 A CA 1.314 53.325 52.037 -0.044 0.000 0.677 444 A CB 0.891 19.744 19.000 -0.245 0.000 1.278 444 A HN 3.265 nan 8.150 nan 0.000 0.414 445 G N 0.224 109.117 108.800 0.156 0.000 2.542 445 G HA2 -0.175 3.777 3.960 -0.012 0.000 0.235 445 G HA3 -0.175 3.777 3.960 -0.012 0.000 0.235 445 G C 0.825 175.794 174.900 0.114 0.000 1.286 445 G CA 0.727 45.926 45.100 0.165 0.000 0.904 445 G HN 1.197 nan 8.290 nan 0.000 0.577 446 R N -0.476 120.064 120.500 0.067 0.000 2.152 446 R HA -0.070 4.263 4.340 -0.012 0.000 0.232 446 R C 1.729 177.928 176.300 -0.169 0.000 1.117 446 R CA 1.774 57.824 56.100 -0.083 0.000 0.981 446 R CB -0.280 29.920 30.300 -0.166 0.000 0.870 446 R HN 0.644 nan 8.270 nan 0.000 0.451 447 H N -0.453 118.717 119.070 0.166 0.000 2.520 447 H HA 0.118 4.667 4.556 -0.012 0.000 0.284 447 H C 0.133 175.580 175.328 0.198 0.000 1.037 447 H CA -0.267 55.904 56.048 0.206 0.000 1.168 447 H CB 0.142 30.092 29.762 0.313 0.000 1.497 447 H HN -0.061 nan 8.280 nan 0.000 0.547 448 R N 1.370 122.003 120.500 0.222 0.000 2.538 448 R HA -0.096 4.237 4.340 -0.012 0.000 0.273 448 R C 0.142 176.551 176.300 0.183 0.000 0.967 448 R CA 0.212 56.425 56.100 0.189 0.000 1.101 448 R CB -0.075 30.295 30.300 0.117 0.000 0.908 448 R HN 0.296 nan 8.270 nan 0.000 0.411 449 C N 5.178 124.621 119.300 0.238 0.000 2.689 449 C HA 0.172 4.625 4.460 -0.012 0.000 0.409 449 C C 2.172 177.254 174.990 0.154 0.000 1.293 449 C CA -0.299 58.870 59.018 0.250 0.000 2.136 449 C CB -0.694 27.304 27.740 0.430 0.000 2.719 449 C HN 0.835 nan 8.230 nan 0.000 0.644 450 I N 2.100 122.749 120.570 0.132 0.000 4.082 450 I HA 0.378 4.540 4.170 -0.012 0.000 0.337 450 I C 1.393 177.585 176.117 0.125 0.000 1.352 450 I CA 0.707 62.060 61.300 0.088 0.000 1.097 450 I CB -0.275 37.754 38.000 0.048 0.000 1.048 450 I HN 0.655 nan 8.210 nan 0.000 0.393 451 G N 1.139 110.045 108.800 0.175 0.000 3.126 451 G HA2 0.000 3.953 3.960 -0.012 0.000 0.224 451 G HA3 0.000 3.953 3.960 -0.012 0.000 0.224 451 G C 1.210 176.241 174.900 0.219 0.000 1.142 451 G CA 0.268 45.514 45.100 0.244 0.000 0.759 451 G HN 0.508 nan 8.290 nan 0.000 0.550 452 E N 1.338 121.515 120.200 -0.039 0.000 2.070 452 E HA -0.226 4.117 4.350 -0.012 0.000 0.197 452 E C 2.053 178.620 176.600 -0.055 0.000 1.004 452 E CA 1.419 57.562 56.400 -0.428 0.000 0.805 452 E CB -0.103 28.974 29.700 -1.038 0.000 0.744 452 E HN 0.296 nan 8.360 nan 0.000 0.451 453 N N -0.155 118.542 118.700 -0.006 0.000 2.120 453 N HA -0.161 4.571 4.740 -0.012 0.000 0.188 453 N C 1.726 177.128 175.510 -0.182 0.000 1.024 453 N CA 1.172 54.201 53.050 -0.034 0.000 0.852 453 N CB -0.492 38.069 38.487 0.124 0.000 1.003 453 N HN 0.231 nan 8.380 nan 0.000 0.424 454 F N 2.028 121.912 119.950 -0.111 0.000 2.102 454 F HA -0.066 4.453 4.527 -0.012 0.000 0.298 454 F C 2.286 178.062 175.800 -0.041 0.000 1.105 454 F CA 1.225 59.157 58.000 -0.113 0.000 1.239 454 F CB -0.506 38.594 39.000 0.167 0.000 0.991 454 F HN 0.011 nan 8.300 nan 0.000 0.474 455 A N -0.265 122.566 122.820 0.018 0.000 1.892 455 A HA -0.282 4.031 4.320 -0.012 0.000 0.218 455 A C 2.123 179.621 177.584 -0.143 0.000 1.188 455 A CA 2.125 54.144 52.037 -0.030 0.000 0.631 455 A CB -1.714 17.430 19.000 0.240 0.000 0.822 455 A HN 0.547 nan 8.150 nan 0.000 0.447 456 Y N -0.447 119.776 120.300 -0.128 0.000 2.181 456 Y HA -0.165 4.378 4.550 -0.011 0.000 0.288 456 Y C 2.678 178.461 175.900 -0.194 0.000 1.146 456 Y CA 1.571 59.600 58.100 -0.117 0.000 1.164 456 Y CB -0.436 37.956 38.460 -0.113 0.000 0.982 456 Y HN 0.102 nan 8.280 nan 0.000 0.515 457 V N -0.057 119.753 119.914 -0.174 0.000 2.287 457 V HA -0.367 3.746 4.120 -0.012 0.000 0.248 457 V C 2.321 178.256 176.094 -0.265 0.000 1.053 457 V CA 2.329 64.493 62.300 -0.227 0.000 1.027 457 V CB -0.642 30.985 31.823 -0.327 0.000 0.646 457 V HN 0.438 nan 8.190 nan 0.000 0.447 458 Q N -0.539 118.972 119.800 -0.482 0.000 2.046 458 Q HA -0.185 4.148 4.340 -0.012 0.000 0.200 458 Q C 2.204 178.073 176.000 -0.219 0.000 0.975 458 Q CA 2.065 57.601 55.803 -0.445 0.000 0.836 458 Q CB -0.138 28.194 28.738 -0.678 0.000 0.896 458 Q HN 0.643 nan 8.270 nan 0.000 0.428 459 I N 0.328 120.798 120.570 -0.167 0.000 2.286 459 I HA -0.243 3.919 4.170 -0.012 0.000 0.245 459 I C 2.409 178.553 176.117 0.044 0.000 1.104 459 I CA 1.016 62.295 61.300 -0.035 0.000 1.397 459 I CB -0.151 37.821 38.000 -0.047 0.000 1.072 459 I HN 0.111 nan 8.210 nan 0.000 0.417 460 K N 0.213 120.612 120.400 -0.001 0.000 2.026 460 K HA -0.148 4.165 4.320 -0.012 0.000 0.208 460 K C 2.140 178.766 176.600 0.043 0.000 1.048 460 K CA 1.967 58.284 56.287 0.049 0.000 0.929 460 K CB -0.227 32.293 32.500 0.034 0.000 0.713 460 K HN 0.306 nan 8.250 nan 0.000 0.439 461 T N 1.583 116.130 114.554 -0.012 0.000 2.746 461 T HA -0.102 4.241 4.350 -0.012 0.000 0.267 461 T C 1.926 176.608 174.700 -0.030 0.000 1.039 461 T CA 1.119 63.209 62.100 -0.018 0.000 1.142 461 T CB -0.154 68.692 68.868 -0.035 0.000 0.866 461 T HN 0.117 nan 8.240 nan 0.000 0.444 462 I N -0.803 119.727 120.570 -0.068 0.000 2.113 462 I HA -0.168 3.995 4.170 -0.012 0.000 0.238 462 I C 2.302 178.302 176.117 -0.196 0.000 1.070 462 I CA 1.523 62.730 61.300 -0.154 0.000 1.332 462 I CB -0.254 37.612 38.000 -0.223 0.000 1.044 462 I HN 0.308 nan 8.210 nan 0.000 0.402 463 W N 0.676 121.930 121.300 -0.077 0.000 2.388 463 W HA -0.167 4.486 4.660 -0.011 0.000 0.294 463 W C 2.929 179.431 176.519 -0.027 0.000 1.212 463 W CA 1.143 58.444 57.345 -0.074 0.000 1.271 463 W CB -0.273 29.148 29.460 -0.066 0.000 1.126 463 W HN -0.012 nan 8.180 nan 0.000 0.535 464 S N -0.064 115.763 115.700 0.213 0.000 2.369 464 S HA -0.263 4.200 4.470 -0.012 0.000 0.225 464 S C 1.669 176.331 174.600 0.104 0.000 1.043 464 S CA 2.304 60.592 58.200 0.146 0.000 1.074 464 S CB -1.103 62.146 63.200 0.083 0.000 0.962 464 S HN 0.260 nan 8.310 nan 0.000 0.433 465 T N 2.468 117.037 114.554 0.025 0.000 2.665 465 T HA -0.122 4.221 4.350 -0.012 0.000 0.268 465 T C 1.840 176.493 174.700 -0.078 0.000 1.035 465 T CA 1.565 63.648 62.100 -0.029 0.000 1.151 465 T CB -0.404 68.428 68.868 -0.061 0.000 0.862 465 T HN 0.303 nan 8.240 nan 0.000 0.438 466 M N 0.266 119.768 119.600 -0.162 0.000 2.159 466 M HA -0.013 4.460 4.480 -0.012 0.000 0.263 466 M C 2.176 178.557 176.300 0.136 0.000 1.063 466 M CA 1.432 56.582 55.300 -0.251 0.000 1.110 466 M CB -0.519 31.630 32.600 -0.752 0.000 1.374 466 M HN 0.205 nan 8.290 nan 0.000 0.411 467 L N -0.700 120.691 121.223 0.280 0.000 2.093 467 L HA -0.185 4.147 4.340 -0.012 0.000 0.208 467 L C 2.536 179.506 176.870 0.167 0.000 1.085 467 L CA 1.195 56.237 54.840 0.337 0.000 0.755 467 L CB -0.511 41.781 42.059 0.388 0.000 0.904 467 L HN 0.265 nan 8.230 nan 0.000 0.435 468 R N -0.127 120.463 120.500 0.151 0.000 2.096 468 R HA -0.112 4.220 4.340 -0.012 0.000 0.235 468 R C 2.212 178.457 176.300 -0.091 0.000 1.127 468 R CA 1.084 57.257 56.100 0.121 0.000 0.968 468 R CB -0.285 30.079 30.300 0.107 0.000 0.861 468 R HN 0.345 nan 8.270 nan 0.000 0.440 469 L N -1.222 119.879 121.223 -0.204 0.000 2.095 469 L HA 0.003 4.336 4.340 -0.012 0.000 0.204 469 L C 0.368 176.800 176.870 -0.729 0.000 1.080 469 L CA 0.935 55.465 54.840 -0.517 0.000 0.759 469 L CB 0.037 41.694 42.059 -0.670 0.000 0.914 469 L HN 0.087 nan 8.230 nan 0.000 0.439 470 Y N -1.753 118.434 120.300 -0.189 0.000 2.615 470 Y HA 0.366 4.909 4.550 -0.012 0.000 0.341 470 Y C -0.382 175.283 175.900 -0.390 0.000 1.089 470 Y CA -1.096 56.791 58.100 -0.355 0.000 1.049 470 Y CB 1.769 39.830 38.460 -0.665 0.000 1.296 470 Y HN -0.196 nan 8.280 nan 0.000 0.470 471 E N 1.386 121.457 120.200 -0.214 0.000 2.183 471 E HA 0.534 4.877 4.350 -0.012 0.000 0.271 471 E C -1.976 174.474 176.600 -0.249 0.000 0.919 471 E CA -0.498 55.822 56.400 -0.132 0.000 0.781 471 E CB 1.043 30.704 29.700 -0.066 0.000 1.140 471 E HN 0.445 nan 8.360 nan 0.000 0.402 472 F N 1.971 122.010 119.950 0.149 0.000 2.522 472 F HA 0.475 4.995 4.527 -0.012 0.000 0.324 472 F C 0.144 176.005 175.800 0.101 0.000 1.077 472 F CA -0.659 57.429 58.000 0.147 0.000 0.944 472 F CB 1.877 40.974 39.000 0.162 0.000 1.175 472 F HN 0.287 nan 8.300 nan 0.000 0.468 473 D N 1.723 122.292 120.400 0.282 0.000 2.661 473 D HA 0.376 5.009 4.640 -0.012 0.000 0.228 473 D C -0.858 175.566 176.300 0.207 0.000 1.183 473 D CA -0.444 53.672 54.000 0.194 0.000 0.844 473 D CB 2.914 43.789 40.800 0.125 0.000 1.555 473 D HN 0.275 nan 8.370 nan 0.000 0.453 474 L N 1.397 122.746 121.223 0.210 0.000 2.456 474 L HA 0.261 4.594 4.340 -0.012 0.000 0.272 474 L C 0.553 177.544 176.870 0.201 0.000 1.189 474 L CA -0.134 54.855 54.840 0.248 0.000 0.846 474 L CB 0.372 42.575 42.059 0.241 0.000 1.111 474 L HN 0.223 nan 8.230 nan 0.000 0.475 475 I N 3.524 124.230 120.570 0.228 0.000 2.337 475 I HA 0.025 4.188 4.170 -0.012 0.000 0.291 475 I C 0.051 176.266 176.117 0.164 0.000 1.046 475 I CA -0.037 61.362 61.300 0.164 0.000 1.324 475 I CB 0.383 38.472 38.000 0.148 0.000 1.409 475 I HN 0.687 nan 8.210 nan 0.000 0.494 476 D N 5.333 125.802 120.400 0.114 0.000 2.751 476 D HA -0.201 4.432 4.640 -0.012 0.000 0.233 476 D C 1.141 177.522 176.300 0.135 0.000 1.149 476 D CA 1.331 55.391 54.000 0.100 0.000 0.682 476 D CB -1.192 39.651 40.800 0.072 0.000 1.068 476 D HN 1.114 nan 8.370 nan 0.000 0.429 477 G N -0.183 108.708 108.800 0.150 0.000 2.187 477 G HA2 -0.388 3.565 3.960 -0.012 0.000 0.261 477 G HA3 -0.388 3.565 3.960 -0.012 0.000 0.261 477 G C 0.073 175.096 174.900 0.204 0.000 1.000 477 G CA 0.598 45.792 45.100 0.156 0.000 0.718 477 G HN 0.610 nan 8.290 nan 0.000 0.519 478 Y N -0.051 120.309 120.300 0.100 0.000 2.359 478 Y HA 0.588 5.132 4.550 -0.011 0.000 0.334 478 Y C -0.214 175.751 175.900 0.110 0.000 1.058 478 Y CA -1.965 56.182 58.100 0.078 0.000 1.244 478 Y CB 0.370 38.841 38.460 0.019 0.000 1.187 478 Y HN 0.168 nan 8.280 nan 0.000 0.510 479 F N 9.280 128.831 119.950 -0.664 0.000 2.426 479 F HA 0.564 5.084 4.527 -0.012 0.000 0.348 479 F C -2.423 172.683 175.800 -1.156 0.000 1.124 479 F CA -3.029 54.539 58.000 -0.720 0.000 1.008 479 F CB 1.055 39.863 39.000 -0.321 0.000 1.139 479 F HN 0.456 nan 8.300 nan 0.000 0.452 480 P HA 0.096 nan 4.420 nan 0.000 0.264 480 P C -0.514 176.481 177.300 -0.507 0.000 1.193 480 P CA 0.053 62.428 63.100 -1.209 0.000 0.763 480 P CB 0.511 31.380 31.700 -1.386 0.000 0.810 481 T N -0.407 114.035 114.554 -0.187 0.000 2.788 481 T HA 0.350 4.692 4.350 -0.012 0.000 0.280 481 T C 0.173 174.872 174.700 -0.002 0.000 0.984 481 T CA -0.781 61.313 62.100 -0.009 0.000 0.972 481 T CB 0.384 69.272 68.868 0.033 0.000 1.039 481 T HN 0.034 nan 8.240 nan 0.000 0.530 482 V N 2.429 122.300 119.914 -0.071 0.000 2.432 482 V HA 0.298 4.411 4.120 -0.012 0.000 0.275 482 V C 0.509 176.338 176.094 -0.441 0.000 1.043 482 V CA -0.969 61.176 62.300 -0.258 0.000 0.925 482 V CB 0.585 32.047 31.823 -0.601 0.000 0.985 482 V HN 0.951 nan 8.190 nan 0.000 0.466 483 N N 3.461 121.982 118.700 -0.300 0.000 2.401 483 N HA 0.184 4.916 4.740 -0.012 0.000 0.255 483 N C -0.070 175.344 175.510 -0.159 0.000 1.110 483 N CA 0.112 53.045 53.050 -0.195 0.000 0.949 483 N CB 0.309 38.717 38.487 -0.132 0.000 1.110 483 N HN 0.603 nan 8.380 nan 0.000 0.490 484 Y N 0.970 121.332 120.300 0.103 0.000 2.449 484 Y HA 0.084 4.627 4.550 -0.012 0.000 0.254 484 Y C 1.742 177.732 175.900 0.149 0.000 1.140 484 Y CA -0.018 58.186 58.100 0.172 0.000 1.272 484 Y CB 0.565 39.041 38.460 0.028 0.000 1.114 484 Y HN 0.512 nan 8.280 nan 0.000 0.525 485 T N -0.675 114.003 114.554 0.207 0.000 3.077 485 T HA -0.074 4.269 4.350 -0.012 0.000 0.269 485 T C 0.795 175.623 174.700 0.213 0.000 1.146 485 T CA 1.283 63.480 62.100 0.161 0.000 1.091 485 T CB -0.586 68.340 68.868 0.097 0.000 0.892 485 T HN 0.323 nan 8.240 nan 0.000 0.533 486 T N -2.002 112.645 114.554 0.155 0.000 2.865 486 T HA 0.624 4.967 4.350 -0.012 0.000 0.294 486 T C 0.841 175.409 174.700 -0.220 0.000 1.119 486 T CA -1.022 61.090 62.100 0.019 0.000 1.007 486 T CB 1.718 70.552 68.868 -0.056 0.000 1.225 486 T HN -0.127 nan 8.240 nan 0.000 0.515 487 M N 0.120 119.517 119.600 -0.339 0.000 2.435 487 M HA 0.274 4.747 4.480 -0.012 0.000 0.265 487 M C 0.261 176.300 176.300 -0.435 0.000 1.104 487 M CA 0.691 55.725 55.300 -0.443 0.000 1.140 487 M CB -0.237 32.228 32.600 -0.224 0.000 1.372 487 M HN 0.535 nan 8.290 nan 0.000 0.456 488 I N 1.599 121.991 120.570 -0.297 0.000 2.460 488 I HA -0.042 4.121 4.170 -0.012 0.000 0.297 488 I C -0.024 175.936 176.117 -0.262 0.000 1.139 488 I CA -0.042 61.117 61.300 -0.235 0.000 1.340 488 I CB -0.397 37.436 38.000 -0.279 0.000 1.444 488 I HN 0.089 nan 8.210 nan 0.000 0.557 489 H N 5.799 124.864 119.070 -0.007 0.000 3.224 489 H HA 0.111 4.660 4.556 -0.012 0.000 0.265 489 H C 0.590 175.878 175.328 -0.067 0.000 1.461 489 H CA -0.136 55.896 56.048 -0.027 0.000 1.509 489 H CB -0.180 29.596 29.762 0.023 0.000 1.686 489 H HN 0.562 nan 8.280 nan 0.000 0.514 490 T N 1.217 115.674 114.554 -0.163 0.000 2.899 490 T HA 0.349 4.691 4.350 -0.012 0.000 0.284 490 T C -2.624 171.844 174.700 -0.388 0.000 1.004 490 T CA -2.235 59.580 62.100 -0.475 0.000 1.043 490 T CB 1.809 70.274 68.868 -0.671 0.000 1.013 490 T HN 0.172 nan 8.240 nan 0.000 0.518 491 P HA 0.275 nan 4.420 nan 0.000 0.284 491 P C -0.331 176.675 177.300 -0.491 0.000 1.253 491 P CA -0.546 62.092 63.100 -0.769 0.000 0.800 491 P CB 0.435 31.199 31.700 -1.560 0.000 0.961 492 E N 2.705 122.712 120.200 -0.321 0.000 2.299 492 E HA -0.025 4.318 4.350 -0.012 0.000 0.272 492 E C 0.447 176.991 176.600 -0.094 0.000 1.043 492 E CA 0.180 56.488 56.400 -0.153 0.000 0.895 492 E CB -0.327 29.352 29.700 -0.035 0.000 1.011 492 E HN 0.580 nan 8.360 nan 0.000 0.432 493 N N 3.347 122.002 118.700 -0.076 0.000 2.696 493 N HA -0.130 4.602 4.740 -0.012 0.000 0.256 493 N C -1.981 173.538 175.510 0.014 0.000 1.031 493 N CA -0.278 52.758 53.050 -0.024 0.000 0.730 493 N CB 0.031 38.481 38.487 -0.062 0.000 0.894 493 N HN 0.221 nan 8.380 nan 0.000 0.544 494 P HA 0.100 nan 4.420 nan 0.000 0.228 494 P C -0.149 177.381 177.300 0.383 0.000 1.748 494 P CA 0.018 63.179 63.100 0.101 0.000 0.909 494 P CB -0.191 31.551 31.700 0.069 0.000 1.882 495 V N 1.875 121.972 119.914 0.305 0.000 2.498 495 V HA 0.308 4.421 4.120 -0.012 0.000 0.279 495 V C 0.797 177.100 176.094 0.348 0.000 1.048 495 V CA -0.575 61.879 62.300 0.256 0.000 0.967 495 V CB 1.641 33.544 31.823 0.134 0.000 0.988 495 V HN 0.190 nan 8.190 nan 0.000 0.473 496 I N 3.897 124.620 120.570 0.255 0.000 2.646 496 I HA 0.559 4.722 4.170 -0.012 0.000 0.299 496 I C 0.125 176.392 176.117 0.250 0.000 1.036 496 I CA -0.872 60.569 61.300 0.234 0.000 1.074 496 I CB 1.856 39.902 38.000 0.078 0.000 1.258 496 I HN 0.622 nan 8.210 nan 0.000 0.430 497 R N 5.322 125.957 120.500 0.225 0.000 2.404 497 R HA 0.472 4.805 4.340 -0.012 0.000 0.291 497 R C -1.870 174.550 176.300 0.200 0.000 1.025 497 R CA -0.268 55.911 56.100 0.133 0.000 0.991 497 R CB 1.097 31.435 30.300 0.063 0.000 1.053 497 R HN 0.618 nan 8.270 nan 0.000 0.479 498 Y N 0.227 120.464 120.300 -0.107 0.000 2.552 498 Y HA 0.497 5.040 4.550 -0.012 0.000 0.337 498 Y C -1.858 173.902 175.900 -0.234 0.000 1.094 498 Y CA -1.274 56.657 58.100 -0.283 0.000 1.028 498 Y CB 1.306 39.494 38.460 -0.453 0.000 1.321 498 Y HN 0.592 nan 8.280 nan 0.000 0.456 499 K N 1.292 121.612 120.400 -0.133 0.000 2.527 499 K HA 0.623 4.936 4.320 -0.012 0.000 0.260 499 K C -1.304 175.405 176.600 0.181 0.000 0.937 499 K CA -1.314 54.949 56.287 -0.040 0.000 0.826 499 K CB 2.188 34.637 32.500 -0.084 0.000 1.359 499 K HN 0.704 nan 8.250 nan 0.000 0.434 500 R N 1.933 122.579 120.500 0.244 0.000 2.494 500 R HA -0.069 4.264 4.340 -0.012 0.000 0.291 500 R C -0.405 175.887 176.300 -0.015 0.000 0.953 500 R CA 0.450 56.628 56.100 0.131 0.000 1.098 500 R CB 0.174 30.514 30.300 0.065 0.000 0.911 500 R HN 0.720 nan 8.270 nan 0.000 0.407 501 R N 3.537 123.966 120.500 -0.118 0.000 2.490 501 R HA 0.145 4.478 4.340 -0.012 0.000 0.280 501 R C 0.003 176.211 176.300 -0.152 0.000 1.077 501 R CA 0.357 56.340 56.100 -0.195 0.000 1.065 501 R CB 0.539 30.630 30.300 -0.349 0.000 1.003 501 R HN 0.978 nan 8.270 nan 0.000 0.470 502 S N 0.000 115.621 115.700 -0.132 0.000 2.498 502 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 502 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 502 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517