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 1snr_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.599 177.584 0.025 0.000 1.274 4 A CA 0.000 52.059 52.037 0.036 0.000 0.836 4 A CB 0.000 19.035 19.000 0.058 0.000 0.831 5 T N -0.392 114.169 114.554 0.013 0.000 2.816 5 T HA 0.596 4.947 4.350 0.003 0.000 0.282 5 T C 1.519 176.216 174.700 -0.005 0.000 0.993 5 T CA 0.404 62.506 62.100 0.004 0.000 0.994 5 T CB 1.225 70.093 68.868 -0.000 0.000 1.025 5 T HN 2.045 nan 8.240 nan 0.000 0.529 6 A N 1.113 123.927 122.820 -0.010 0.000 1.908 6 A HA 0.139 4.460 4.320 0.003 0.000 0.218 6 A C 2.658 180.222 177.584 -0.033 0.000 1.181 6 A CA 1.962 53.985 52.037 -0.022 0.000 0.627 6 A CB -1.582 17.407 19.000 -0.019 0.000 0.818 6 A HN 1.266 nan 8.150 nan 0.000 0.445 7 A N -0.390 122.415 122.820 -0.025 0.000 1.930 7 A HA -0.145 4.176 4.320 0.003 0.000 0.217 7 A C 1.901 179.465 177.584 -0.033 0.000 1.175 7 A CA 1.640 53.660 52.037 -0.029 0.000 0.627 7 A CB -0.498 18.490 19.000 -0.021 0.000 0.815 7 A HN 0.636 nan 8.150 nan 0.000 0.443 8 E N -0.269 119.916 120.200 -0.024 0.000 2.077 8 E HA -0.159 4.193 4.350 0.003 0.000 0.193 8 E C 1.830 178.407 176.600 -0.039 0.000 0.989 8 E CA 1.351 57.738 56.400 -0.021 0.000 0.800 8 E CB -0.285 29.413 29.700 -0.003 0.000 0.746 8 E HN 0.717 nan 8.360 nan 0.000 0.452 9 I N 0.900 121.436 120.570 -0.057 0.000 2.252 9 I HA -0.233 3.938 4.170 0.003 0.000 0.245 9 I C 2.470 178.488 176.117 -0.165 0.000 1.102 9 I CA 0.916 62.136 61.300 -0.134 0.000 1.385 9 I CB -0.257 37.649 38.000 -0.156 0.000 1.064 9 I HN 0.076 nan 8.210 nan 0.000 0.414 10 A N 0.605 123.356 122.820 -0.115 0.000 2.015 10 A HA -0.042 4.279 4.320 0.003 0.000 0.219 10 A C 2.399 179.930 177.584 -0.088 0.000 1.163 10 A CA 1.627 53.601 52.037 -0.104 0.000 0.646 10 A CB -0.597 18.359 19.000 -0.074 0.000 0.806 10 A HN 0.433 nan 8.150 nan 0.000 0.448 11 A N -0.672 122.106 122.820 -0.071 0.000 2.169 11 A HA 0.387 4.709 4.320 0.003 0.000 0.212 11 A C 0.930 178.480 177.584 -0.056 0.000 1.153 11 A CA -0.212 51.793 52.037 -0.054 0.000 0.756 11 A CB -0.379 18.598 19.000 -0.038 0.000 0.813 11 A HN 0.437 nan 8.150 nan 0.000 0.471 12 L N 1.295 122.475 121.223 -0.072 0.000 2.514 12 L HA 0.140 4.481 4.340 0.003 0.000 0.280 12 L C -2.070 174.763 176.870 -0.063 0.000 1.223 12 L CA -1.544 53.260 54.840 -0.059 0.000 0.864 12 L CB 0.003 42.019 42.059 -0.071 0.000 1.118 12 L HN 0.111 nan 8.230 nan 0.000 0.494 13 P HA 0.174 nan 4.420 nan 0.000 0.269 13 P C -0.934 176.330 177.300 -0.061 0.000 1.209 13 P CA -0.315 62.755 63.100 -0.049 0.000 0.776 13 P CB 0.596 32.274 31.700 -0.038 0.000 0.876 14 R N 1.576 122.034 120.500 -0.070 0.000 2.393 14 R HA 0.479 4.821 4.340 0.003 0.000 0.310 14 R C -0.120 176.128 176.300 -0.086 0.000 0.968 14 R CA -0.395 55.654 56.100 -0.085 0.000 0.867 14 R CB 0.965 31.213 30.300 -0.087 0.000 1.124 14 R HN 0.444 nan 8.270 nan 0.000 0.450 15 Q N 2.426 122.159 119.800 -0.111 0.000 2.274 15 Q HA 0.314 4.655 4.340 0.003 0.000 0.268 15 Q C -1.141 174.744 176.000 -0.190 0.000 1.015 15 Q CA -0.716 55.014 55.803 -0.121 0.000 0.775 15 Q CB 1.400 30.079 28.738 -0.097 0.000 1.256 15 Q HN 0.421 nan 8.270 nan 0.000 0.442 16 K N 1.929 122.229 120.400 -0.167 0.000 2.249 16 K HA 0.435 4.757 4.320 0.003 0.000 0.280 16 K C -0.883 175.583 176.600 -0.224 0.000 1.033 16 K CA -0.356 55.806 56.287 -0.207 0.000 0.946 16 K CB 1.526 33.952 32.500 -0.124 0.000 1.005 16 K HN 0.293 nan 8.250 nan 0.000 0.469 17 V N 3.014 122.718 119.914 -0.351 0.000 2.540 17 V HA 0.151 4.273 4.120 0.003 0.000 0.302 17 V C -0.378 175.633 176.094 -0.138 0.000 1.035 17 V CA -0.939 61.194 62.300 -0.279 0.000 0.873 17 V CB 1.728 33.255 31.823 -0.494 0.000 0.992 17 V HN 0.725 nan 8.190 nan 0.000 0.428 18 E N 4.202 124.385 120.200 -0.027 0.000 2.259 18 E HA 0.412 4.764 4.350 0.003 0.000 0.281 18 E C -0.780 175.875 176.600 0.091 0.000 1.037 18 E CA -0.298 56.127 56.400 0.040 0.000 0.854 18 E CB 1.296 31.026 29.700 0.050 0.000 1.051 18 E HN 0.462 nan 8.360 nan 0.000 0.409 19 L N 3.007 124.301 121.223 0.119 0.000 2.453 19 L HA 0.310 4.651 4.340 0.003 0.000 0.261 19 L C 0.203 177.178 176.870 0.175 0.000 1.179 19 L CA -0.535 54.399 54.840 0.157 0.000 0.813 19 L CB 0.715 42.856 42.059 0.138 0.000 1.110 19 L HN 0.361 nan 8.230 nan 0.000 0.466 20 V N -2.371 117.677 119.914 0.224 0.000 3.046 20 V HA 0.548 4.670 4.120 0.003 0.000 0.316 20 V C -0.832 175.396 176.094 0.224 0.000 1.104 20 V CA -1.080 61.341 62.300 0.201 0.000 1.006 20 V CB 2.011 33.957 31.823 0.205 0.000 1.058 20 V HN 0.528 nan 8.190 nan 0.000 0.440 21 D N 2.366 122.895 120.400 0.214 0.000 2.345 21 D HA 0.435 5.077 4.640 0.003 0.000 0.247 21 D C -2.571 173.895 176.300 0.276 0.000 1.108 21 D CA -1.288 52.842 54.000 0.217 0.000 0.894 21 D CB 1.219 42.126 40.800 0.178 0.000 1.203 21 D HN 0.492 nan 8.370 nan 0.000 0.430 22 P HA 0.059 nan 4.420 nan 0.000 0.268 22 P C -1.868 175.466 177.300 0.056 0.000 1.208 22 P CA -0.833 62.343 63.100 0.127 0.000 0.777 22 P CB 0.223 31.933 31.700 0.015 0.000 0.875 23 P HA 0.072 nan 4.420 nan 0.000 0.257 23 P C -0.263 176.962 177.300 -0.125 0.000 1.281 23 P CA 0.243 63.226 63.100 -0.195 0.000 0.826 23 P CB 0.127 31.611 31.700 -0.361 0.000 1.237 24 F N 0.123 120.180 119.950 0.179 0.000 2.403 24 F HA 0.255 4.783 4.527 0.002 0.000 0.320 24 F C 1.129 177.012 175.800 0.138 0.000 1.176 24 F CA -0.371 57.712 58.000 0.139 0.000 1.206 24 F CB 0.399 39.467 39.000 0.113 0.000 1.235 24 F HN -0.351 nan 8.300 nan 0.000 0.565 25 V N 0.421 120.508 119.914 0.289 0.000 2.709 25 V HA 0.209 4.331 4.120 0.003 0.000 0.308 25 V C -0.042 176.178 176.094 0.210 0.000 1.062 25 V CA -1.085 61.333 62.300 0.197 0.000 0.901 25 V CB 1.544 33.423 31.823 0.094 0.000 1.003 25 V HN 0.820 nan 8.190 nan 0.000 0.425 26 H N 2.858 122.067 119.070 0.231 0.000 2.801 26 H HA 0.500 5.057 4.556 0.003 0.000 0.377 26 H C 0.206 175.720 175.328 0.309 0.000 1.304 26 H CA 0.050 56.239 56.048 0.234 0.000 1.451 26 H CB 0.938 30.840 29.762 0.234 0.000 1.474 26 H HN 0.781 nan 8.280 nan 0.000 0.620 27 A N 2.576 125.598 122.820 0.337 0.000 2.520 27 A HA 0.214 4.536 4.320 0.003 0.000 0.245 27 A C 0.100 177.847 177.584 0.273 0.000 1.072 27 A CA 0.303 52.467 52.037 0.212 0.000 0.761 27 A CB -0.522 18.582 19.000 0.173 0.000 1.004 27 A HN 1.028 nan 8.150 nan 0.000 0.499 28 H N -0.132 118.967 119.070 0.049 0.000 2.967 28 H HA 0.660 5.218 4.556 0.003 0.000 0.318 28 H C -1.419 173.955 175.328 0.077 0.000 1.375 28 H CA -0.208 55.887 56.048 0.078 0.000 1.132 28 H CB 0.864 30.633 29.762 0.011 0.000 1.848 28 H HN 0.577 nan 8.280 nan 0.000 0.524 29 S N -0.164 115.647 115.700 0.184 0.000 2.472 29 S HA 0.187 4.659 4.470 0.003 0.000 0.303 29 S C 0.775 175.527 174.600 0.254 0.000 1.099 29 S CA -0.478 57.772 58.200 0.083 0.000 1.077 29 S CB 1.886 65.112 63.200 0.044 0.000 1.031 29 S HN 0.685 nan 8.310 nan 0.000 0.487 30 Q N 1.819 121.670 119.800 0.085 0.000 2.016 30 Q HA 0.028 4.370 4.340 0.003 0.000 0.200 30 Q C 0.196 176.326 176.000 0.217 0.000 0.978 30 Q CA 1.088 56.955 55.803 0.106 0.000 0.833 30 Q CB -0.046 28.580 28.738 -0.187 0.000 0.895 30 Q HN 0.576 nan 8.270 nan 0.000 0.427 31 V N 1.645 121.598 119.914 0.065 0.000 2.583 31 V HA 0.235 4.356 4.120 0.003 0.000 0.287 31 V C 0.095 176.099 176.094 -0.149 0.000 1.051 31 V CA -0.582 61.722 62.300 0.006 0.000 1.010 31 V CB 0.942 32.746 31.823 -0.032 0.000 0.988 31 V HN 0.278 nan 8.190 nan 0.000 0.478 32 A N 4.573 127.152 122.820 -0.401 0.000 2.498 32 A HA 0.245 4.567 4.320 0.003 0.000 0.239 32 A C 0.308 177.716 177.584 -0.294 0.000 1.068 32 A CA -0.089 51.525 52.037 -0.705 0.000 0.766 32 A CB -0.052 18.587 19.000 -0.600 0.000 1.003 32 A HN 0.883 nan 8.150 nan 0.000 0.497 33 E N 1.262 121.324 120.200 -0.229 0.000 2.073 33 E HA 0.488 4.839 4.350 0.003 0.000 0.269 33 E C 0.607 177.153 176.600 -0.091 0.000 0.917 33 E CA 0.403 56.735 56.400 -0.114 0.000 0.757 33 E CB 1.049 30.707 29.700 -0.069 0.000 1.111 33 E HN 1.354 nan 8.360 nan 0.000 0.410 34 G N 2.383 111.138 108.800 -0.074 0.000 2.725 34 G HA2 -0.173 3.789 3.960 0.003 0.000 0.220 34 G HA3 -0.173 3.789 3.960 0.003 0.000 0.220 34 G C 0.320 175.187 174.900 -0.055 0.000 1.357 34 G CA -0.753 44.315 45.100 -0.053 0.000 0.866 34 G HN 0.697 nan 8.290 nan 0.000 0.548 35 G N -0.262 108.518 108.800 -0.034 0.000 2.563 35 G HA2 0.677 4.639 3.960 0.003 0.000 0.283 35 G HA3 0.677 4.639 3.960 0.003 0.000 0.283 35 G C -2.152 172.743 174.900 -0.009 0.000 1.309 35 G CA -0.257 44.830 45.100 -0.021 0.000 1.022 35 G HN 0.714 nan 8.290 nan 0.000 0.501 36 P HA 0.168 nan 4.420 nan 0.000 0.265 36 P C -0.466 176.868 177.300 0.057 0.000 1.187 36 P CA 0.517 63.645 63.100 0.047 0.000 0.766 36 P CB 0.518 32.265 31.700 0.080 0.000 0.820 37 K N 0.828 121.270 120.400 0.070 0.000 2.444 37 K HA 0.541 4.863 4.320 0.003 0.000 0.252 37 K C -1.175 175.472 176.600 0.079 0.000 0.993 37 K CA -1.133 55.179 56.287 0.042 0.000 0.847 37 K CB 1.994 34.498 32.500 0.006 0.000 1.340 37 K HN 0.006 nan 8.250 nan 0.000 0.446 38 V N 2.538 122.453 119.914 0.003 0.000 2.334 38 V HA 0.153 4.274 4.120 0.003 0.000 0.267 38 V C -0.388 175.652 176.094 -0.090 0.000 1.040 38 V CA -0.761 61.521 62.300 -0.030 0.000 0.866 38 V CB 1.018 32.770 31.823 -0.119 0.000 1.019 38 V HN 0.411 nan 8.190 nan 0.000 0.468 39 V N 5.368 125.215 119.914 -0.112 0.000 2.385 39 V HA 0.325 4.446 4.120 0.003 0.000 0.269 39 V C 0.257 176.128 176.094 -0.371 0.000 1.043 39 V CA -0.568 61.585 62.300 -0.246 0.000 0.906 39 V CB 1.057 32.764 31.823 -0.193 0.000 0.995 39 V HN 0.880 nan 8.190 nan 0.000 0.467 40 E N 4.668 124.596 120.200 -0.454 0.000 2.156 40 E HA 0.614 4.966 4.350 0.003 0.000 0.279 40 E C -1.305 174.972 176.600 -0.538 0.000 0.965 40 E CA -0.222 55.970 56.400 -0.347 0.000 0.789 40 E CB 1.605 31.184 29.700 -0.200 0.000 1.098 40 E HN 0.550 nan 8.360 nan 0.000 0.397 41 F N 0.532 120.434 119.950 -0.080 0.000 2.577 41 F HA 0.454 4.982 4.527 0.002 0.000 0.318 41 F C 0.219 175.997 175.800 -0.038 0.000 1.065 41 F CA -0.774 57.181 58.000 -0.075 0.000 0.929 41 F CB 2.451 41.398 39.000 -0.088 0.000 1.237 41 F HN 0.168 nan 8.300 nan 0.000 0.468 42 T N 3.370 118.033 114.554 0.181 0.000 2.848 42 T HA 0.637 4.989 4.350 0.003 0.000 0.285 42 T C -0.659 174.109 174.700 0.114 0.000 0.995 42 T CA -0.650 61.520 62.100 0.116 0.000 0.970 42 T CB 1.220 70.133 68.868 0.075 0.000 0.976 42 T HN 0.392 nan 8.240 nan 0.000 0.441 43 M N 2.790 122.453 119.600 0.105 0.000 2.393 43 M HA 0.506 4.988 4.480 0.003 0.000 0.299 43 M C -1.068 175.309 176.300 0.128 0.000 1.103 43 M CA -1.024 54.347 55.300 0.118 0.000 0.910 43 M CB 2.521 35.195 32.600 0.124 0.000 1.659 43 M HN 0.238 nan 8.290 nan 0.000 0.445 44 V N 4.052 124.035 119.914 0.114 0.000 2.427 44 V HA 0.449 4.571 4.120 0.003 0.000 0.286 44 V C -0.019 176.124 176.094 0.083 0.000 1.034 44 V CA -0.623 61.732 62.300 0.093 0.000 0.893 44 V CB 1.632 33.496 31.823 0.068 0.000 0.982 44 V HN 0.691 nan 8.190 nan 0.000 0.452 45 I N 4.381 124.980 120.570 0.048 0.000 2.441 45 I HA 0.305 4.477 4.170 0.003 0.000 0.287 45 I C 0.333 176.416 176.117 -0.057 0.000 1.049 45 I CA 0.126 61.388 61.300 -0.065 0.000 1.381 45 I CB 0.665 38.569 38.000 -0.162 0.000 1.409 45 I HN 0.642 nan 8.210 nan 0.000 0.523 46 E N 5.964 126.111 120.200 -0.090 0.000 2.199 46 E HA 0.331 4.682 4.350 0.003 0.000 0.265 46 E C -1.155 175.392 176.600 -0.088 0.000 0.882 46 E CA -0.683 55.685 56.400 -0.054 0.000 0.759 46 E CB 1.748 31.433 29.700 -0.025 0.000 1.148 46 E HN 0.498 nan 8.360 nan 0.000 0.412 47 E N 3.628 123.802 120.200 -0.042 0.000 2.167 47 E HA 0.232 4.584 4.350 0.003 0.000 0.284 47 E C -0.633 175.959 176.600 -0.014 0.000 1.016 47 E CA -0.332 56.050 56.400 -0.030 0.000 0.817 47 E CB 0.849 30.570 29.700 0.034 0.000 1.080 47 E HN 0.340 nan 8.360 nan 0.000 0.397 48 K N 1.556 121.931 120.400 -0.042 0.000 2.568 48 K HA 0.384 4.705 4.320 0.003 0.000 0.273 48 K C -1.075 175.437 176.600 -0.146 0.000 0.951 48 K CA -1.090 55.158 56.287 -0.066 0.000 0.854 48 K CB 1.434 33.900 32.500 -0.056 0.000 1.424 48 K HN 0.047 nan 8.250 nan 0.000 0.427 49 K N 2.519 122.784 120.400 -0.224 0.000 2.368 49 K HA 0.265 4.587 4.320 0.003 0.000 0.282 49 K C 0.082 176.557 176.600 -0.208 0.000 1.035 49 K CA -0.252 55.838 56.287 -0.328 0.000 0.973 49 K CB 0.242 32.530 32.500 -0.353 0.000 0.957 49 K HN 0.594 nan 8.250 nan 0.000 0.474 50 I N -1.113 119.324 120.570 -0.221 0.000 2.740 50 I HA 0.460 4.632 4.170 0.003 0.000 0.303 50 I C -0.599 175.391 176.117 -0.212 0.000 1.044 50 I CA -1.345 59.848 61.300 -0.178 0.000 1.064 50 I CB 1.868 39.778 38.000 -0.150 0.000 1.249 50 I HN 0.080 nan 8.210 nan 0.000 0.433 51 V N 5.236 125.051 119.914 -0.166 0.000 2.394 51 V HA 0.286 4.407 4.120 0.003 0.000 0.282 51 V C 0.885 176.872 176.094 -0.178 0.000 1.031 51 V CA -0.318 61.880 62.300 -0.169 0.000 0.881 51 V CB 1.397 33.153 31.823 -0.111 0.000 0.982 51 V HN 0.832 nan 8.190 nan 0.000 0.451 52 I N 0.312 120.733 120.570 -0.247 0.000 4.139 52 I HA 0.453 4.624 4.170 0.003 0.000 0.335 52 I C 0.174 176.209 176.117 -0.136 0.000 1.327 52 I CA -0.078 61.080 61.300 -0.237 0.000 1.112 52 I CB 0.598 38.321 38.000 -0.461 0.000 1.058 52 I HN 0.662 nan 8.210 nan 0.000 0.396 53 D N -0.236 120.102 120.400 -0.102 0.000 2.752 53 D HA 0.113 4.754 4.640 0.003 0.000 0.313 53 D C 0.026 176.318 176.300 -0.014 0.000 1.225 53 D CA -0.188 53.804 54.000 -0.014 0.000 0.976 53 D CB 0.334 41.180 40.800 0.077 0.000 1.443 53 D HN 0.026 nan 8.370 nan 0.000 0.515 54 D N -1.006 119.400 120.400 0.009 0.000 2.363 54 D HA 0.100 4.742 4.640 0.003 0.000 0.226 54 D C 1.039 177.348 176.300 0.017 0.000 1.020 54 D CA 0.541 54.546 54.000 0.008 0.000 0.892 54 D CB -0.295 40.511 40.800 0.011 0.000 0.900 54 D HN 0.433 nan 8.370 nan 0.000 0.531 55 A N -0.356 122.484 122.820 0.032 0.000 2.465 55 A HA 0.612 4.934 4.320 0.003 0.000 0.255 55 A C 1.750 179.353 177.584 0.032 0.000 1.274 55 A CA 0.147 52.212 52.037 0.048 0.000 0.920 55 A CB -0.426 18.635 19.000 0.100 0.000 1.033 55 A HN 0.458 nan 8.150 nan 0.000 0.516 56 G N -0.473 108.325 108.800 -0.003 0.000 2.148 56 G HA2 -0.245 3.717 3.960 0.003 0.000 0.254 56 G HA3 -0.245 3.717 3.960 0.003 0.000 0.254 56 G C 0.355 175.225 174.900 -0.049 0.000 0.981 56 G CA 0.450 45.535 45.100 -0.026 0.000 0.670 56 G HN 0.618 nan 8.290 nan 0.000 0.528 57 T N 1.262 115.771 114.554 -0.075 0.000 2.902 57 T HA 0.399 4.750 4.350 0.003 0.000 0.301 57 T C 0.406 174.961 174.700 -0.242 0.000 1.012 57 T CA 0.520 62.521 62.100 -0.164 0.000 1.151 57 T CB 1.126 69.789 68.868 -0.341 0.000 0.946 57 T HN 0.461 nan 8.240 nan 0.000 0.542 58 E N 1.544 121.624 120.200 -0.200 0.000 2.202 58 E HA 0.575 4.927 4.350 0.003 0.000 0.272 58 E C -0.879 175.564 176.600 -0.263 0.000 0.951 58 E CA -0.819 55.451 56.400 -0.217 0.000 0.813 58 E CB 1.798 31.420 29.700 -0.130 0.000 1.151 58 E HN 0.249 nan 8.360 nan 0.000 0.398 59 V N 2.496 122.204 119.914 -0.344 0.000 2.656 59 V HA 0.120 4.242 4.120 0.003 0.000 0.307 59 V C -0.430 175.521 176.094 -0.238 0.000 1.051 59 V CA -0.801 61.303 62.300 -0.327 0.000 0.893 59 V CB 1.770 33.170 31.823 -0.706 0.000 0.999 59 V HN 0.708 nan 8.190 nan 0.000 0.426 60 H N 3.645 122.646 119.070 -0.114 0.000 3.205 60 H HA 0.356 4.914 4.556 0.003 0.000 0.262 60 H C 0.495 175.732 175.328 -0.151 0.000 1.333 60 H CA 0.142 56.133 56.048 -0.095 0.000 1.499 60 H CB 0.758 30.497 29.762 -0.037 0.000 1.609 60 H HN 0.784 nan 8.280 nan 0.000 0.498 61 A N 4.226 126.985 122.820 -0.100 0.000 2.407 61 A HA 0.374 4.696 4.320 0.003 0.000 0.248 61 A C 0.427 177.930 177.584 -0.134 0.000 1.082 61 A CA -0.258 51.722 52.037 -0.096 0.000 0.785 61 A CB 0.402 19.357 19.000 -0.075 0.000 1.020 61 A HN 0.716 nan 8.150 nan 0.000 0.489 62 M N 2.109 121.595 119.600 -0.190 0.000 2.046 62 M HA 0.489 4.971 4.480 0.003 0.000 0.309 62 M C -0.336 175.776 176.300 -0.314 0.000 0.935 62 M CA 0.026 55.144 55.300 -0.304 0.000 0.915 62 M CB 1.781 34.132 32.600 -0.416 0.000 1.474 62 M HN 0.730 nan 8.290 nan 0.000 0.415 63 A N 3.289 125.940 122.820 -0.281 0.000 2.332 63 A HA 0.769 5.091 4.320 0.003 0.000 0.300 63 A C -0.987 176.519 177.584 -0.131 0.000 1.153 63 A CA -0.535 51.409 52.037 -0.154 0.000 0.764 63 A CB 0.492 19.460 19.000 -0.053 0.000 1.174 63 A HN 0.674 nan 8.150 nan 0.000 0.467 64 F N 2.244 122.191 119.950 -0.006 0.000 2.578 64 F HA 0.137 4.666 4.527 0.003 0.000 0.381 64 F C 1.466 177.297 175.800 0.051 0.000 1.069 64 F CA 1.293 59.314 58.000 0.035 0.000 1.231 64 F CB 0.196 39.278 39.000 0.137 0.000 1.086 64 F HN 0.841 nan 8.300 nan 0.000 0.564 65 N N 1.980 120.815 118.700 0.226 0.000 2.753 65 N HA -0.225 4.516 4.740 0.003 0.000 0.251 65 N C 0.983 176.558 175.510 0.108 0.000 1.097 65 N CA 1.392 54.533 53.050 0.152 0.000 0.786 65 N CB -1.087 37.498 38.487 0.164 0.000 1.137 65 N HN 1.126 nan 8.380 nan 0.000 0.566 66 G N -2.659 106.187 108.800 0.077 0.000 2.179 66 G HA2 -0.292 3.670 3.960 0.003 0.000 0.260 66 G HA3 -0.292 3.670 3.960 0.003 0.000 0.260 66 G C 0.128 175.058 174.900 0.049 0.000 0.977 66 G CA 1.373 46.500 45.100 0.044 0.000 0.641 66 G HN 1.376 nan 8.290 nan 0.000 0.533 67 T N -2.522 112.081 114.554 0.080 0.000 2.908 67 T HA 0.723 5.075 4.350 0.003 0.000 0.290 67 T C -0.600 174.146 174.700 0.076 0.000 1.034 67 T CA -0.509 61.636 62.100 0.075 0.000 1.010 67 T CB 2.981 71.906 68.868 0.095 0.000 1.068 67 T HN 0.824 nan 8.240 nan 0.000 0.481 68 V N 4.038 123.982 119.914 0.050 0.000 2.350 68 V HA 0.465 4.587 4.120 0.003 0.000 0.285 68 V C -2.052 174.033 176.094 -0.014 0.000 1.014 68 V CA -1.861 60.460 62.300 0.035 0.000 0.831 68 V CB 1.235 33.099 31.823 0.068 0.000 1.000 68 V HN 0.842 nan 8.190 nan 0.000 0.433 69 P HA 0.209 nan 4.420 nan 0.000 0.275 69 P C 0.414 177.776 177.300 0.103 0.000 1.266 69 P CA 0.041 63.136 63.100 -0.008 0.000 0.793 69 P CB 0.892 32.543 31.700 -0.081 0.000 1.074 70 G N 0.677 109.580 108.800 0.171 0.000 2.664 70 G HA2 0.255 4.217 3.960 0.003 0.000 0.242 70 G HA3 0.255 4.217 3.960 0.003 0.000 0.242 70 G C -2.254 172.824 174.900 0.297 0.000 1.225 70 G CA -0.820 44.451 45.100 0.285 0.000 0.849 70 G HN 0.429 nan 8.290 nan 0.000 0.581 71 P HA 0.129 nan 4.420 nan 0.000 0.274 71 P C -0.387 177.034 177.300 0.203 0.000 1.237 71 P CA -0.608 62.646 63.100 0.258 0.000 0.793 71 P CB 1.168 32.980 31.700 0.187 0.000 0.977 72 L N 2.686 123.986 121.223 0.129 0.000 2.361 72 L HA 0.242 4.584 4.340 0.003 0.000 0.278 72 L C 0.282 177.158 176.870 0.010 0.000 1.113 72 L CA 0.286 55.076 54.840 -0.083 0.000 0.849 72 L CB -0.260 41.680 42.059 -0.199 0.000 1.155 72 L HN 0.302 nan 8.230 nan 0.000 0.452 73 M N 4.958 124.495 119.600 -0.104 0.000 2.300 73 M HA 0.462 4.943 4.480 0.003 0.000 0.348 73 M C -0.987 175.319 176.300 0.010 0.000 1.151 73 M CA -0.617 54.524 55.300 -0.265 0.000 1.046 73 M CB 1.712 33.802 32.600 -0.850 0.000 1.647 73 M HN 0.266 nan 8.290 nan 0.000 0.451 74 V N 4.481 124.600 119.914 0.342 0.000 2.444 74 V HA 0.696 4.817 4.120 0.003 0.000 0.294 74 V C -0.258 175.970 176.094 0.223 0.000 1.022 74 V CA -0.708 61.644 62.300 0.087 0.000 0.850 74 V CB 1.574 33.196 31.823 -0.334 0.000 0.992 74 V HN 0.759 nan 8.190 nan 0.000 0.426 75 V N 1.933 121.883 119.914 0.060 0.000 3.156 75 V HA 0.754 4.875 4.120 0.003 0.000 0.311 75 V C -0.980 175.033 176.094 -0.135 0.000 1.208 75 V CA -0.854 61.486 62.300 0.067 0.000 1.063 75 V CB 2.295 34.160 31.823 0.070 0.000 1.098 75 V HN 0.819 nan 8.190 nan 0.000 0.452 76 H N -0.257 118.843 119.070 0.050 0.000 2.616 76 H HA 0.560 5.118 4.556 0.003 0.000 0.353 76 H C -0.196 175.137 175.328 0.008 0.000 1.170 76 H CA -0.267 55.805 56.048 0.041 0.000 1.212 76 H CB 1.262 31.044 29.762 0.034 0.000 1.653 76 H HN 0.904 nan 8.280 nan 0.000 0.537 77 Q N 1.332 121.211 119.800 0.131 0.000 2.283 77 Q HA -0.098 4.244 4.340 0.003 0.000 0.301 77 Q C -0.378 175.629 176.000 0.011 0.000 1.063 77 Q CA 0.566 56.404 55.803 0.058 0.000 0.952 77 Q CB 0.152 28.933 28.738 0.072 0.000 1.166 77 Q HN 0.733 nan 8.270 nan 0.000 0.381 78 D N 1.623 121.978 120.400 -0.075 0.000 3.028 78 D HA -0.169 4.472 4.640 0.003 0.000 0.207 78 D C -0.785 175.398 176.300 -0.194 0.000 1.100 78 D CA 1.158 55.065 54.000 -0.156 0.000 0.995 78 D CB -0.633 40.119 40.800 -0.080 0.000 1.108 78 D HN 0.615 nan 8.370 nan 0.000 0.421 79 D N -0.654 119.673 120.400 -0.121 0.000 2.363 79 D HA 0.220 4.861 4.640 0.003 0.000 0.240 79 D C 0.498 176.602 176.300 -0.326 0.000 1.236 79 D CA 0.349 54.296 54.000 -0.088 0.000 0.927 79 D CB 0.237 41.036 40.800 -0.002 0.000 1.150 79 D HN 0.060 nan 8.370 nan 0.000 0.458 80 Y N -0.228 119.970 120.300 -0.170 0.000 2.409 80 Y HA 0.422 4.973 4.550 0.003 0.000 0.339 80 Y C 0.167 175.844 175.900 -0.372 0.000 1.033 80 Y CA -0.857 57.068 58.100 -0.292 0.000 1.094 80 Y CB 1.282 39.615 38.460 -0.213 0.000 1.210 80 Y HN 0.104 nan 8.280 nan 0.000 0.456 81 L N 3.119 124.006 121.223 -0.559 0.000 2.287 81 L HA 0.489 4.831 4.340 0.003 0.000 0.287 81 L C -0.671 175.958 176.870 -0.401 0.000 1.022 81 L CA -0.401 54.126 54.840 -0.523 0.000 0.814 81 L CB 1.009 42.529 42.059 -0.900 0.000 1.217 81 L HN 0.746 nan 8.230 nan 0.000 0.420 82 E N 5.215 125.326 120.200 -0.147 0.000 2.207 82 E HA 0.287 4.639 4.350 0.003 0.000 0.250 82 E C -1.626 174.985 176.600 0.018 0.000 0.890 82 E CA -0.781 55.575 56.400 -0.074 0.000 0.749 82 E CB 1.473 31.126 29.700 -0.078 0.000 1.193 82 E HN 0.505 nan 8.360 nan 0.000 0.423 83 L N 4.030 125.292 121.223 0.065 0.000 2.282 83 L HA 0.446 4.787 4.340 0.003 0.000 0.288 83 L C -0.710 176.224 176.870 0.107 0.000 1.033 83 L CA 0.005 54.926 54.840 0.134 0.000 0.807 83 L CB 1.779 43.961 42.059 0.205 0.000 1.209 83 L HN 0.359 nan 8.230 nan 0.000 0.423 84 T N 6.505 121.116 114.554 0.095 0.000 2.733 84 T HA 0.466 4.818 4.350 0.003 0.000 0.294 84 T C -0.639 174.120 174.700 0.097 0.000 0.956 84 T CA -0.071 62.078 62.100 0.081 0.000 0.987 84 T CB 0.511 69.414 68.868 0.059 0.000 0.920 84 T HN 0.445 nan 8.240 nan 0.000 0.470 85 L N 5.701 126.987 121.223 0.105 0.000 2.313 85 L HA 0.674 5.016 4.340 0.003 0.000 0.283 85 L C -1.121 175.818 176.870 0.114 0.000 1.013 85 L CA -0.538 54.378 54.840 0.127 0.000 0.816 85 L CB 0.869 43.019 42.059 0.153 0.000 1.236 85 L HN 0.602 nan 8.230 nan 0.000 0.419 86 I N 4.471 125.108 120.570 0.113 0.000 2.465 86 I HA 0.393 4.564 4.170 0.003 0.000 0.291 86 I C -0.614 175.563 176.117 0.100 0.000 1.014 86 I CA -0.604 60.752 61.300 0.093 0.000 1.093 86 I CB 1.861 39.907 38.000 0.076 0.000 1.267 86 I HN 0.540 nan 8.210 nan 0.000 0.431 87 N N 8.043 126.803 118.700 0.100 0.000 2.626 87 N HA 0.428 5.169 4.740 0.003 0.000 0.242 87 N C -2.753 172.809 175.510 0.086 0.000 1.005 87 N CA -2.152 50.968 53.050 0.116 0.000 0.905 87 N CB 1.213 39.788 38.487 0.146 0.000 1.128 87 N HN 0.125 nan 8.380 nan 0.000 0.512 88 P HA 0.037 nan 4.420 nan 0.000 0.268 88 P C 0.598 177.930 177.300 0.054 0.000 1.208 88 P CA 0.061 63.194 63.100 0.056 0.000 0.777 88 P CB 0.552 32.281 31.700 0.048 0.000 0.875 89 E N 0.186 120.412 120.200 0.043 0.000 2.338 89 E HA -0.157 4.195 4.350 0.003 0.000 0.197 89 E C 0.861 177.484 176.600 0.037 0.000 1.007 89 E CA 1.455 57.877 56.400 0.037 0.000 0.849 89 E CB -0.906 28.812 29.700 0.030 0.000 0.774 89 E HN 0.478 nan 8.360 nan 0.000 0.506 90 T N -1.338 113.239 114.554 0.039 0.000 3.035 90 T HA -0.025 4.326 4.350 0.003 0.000 0.268 90 T C 0.847 175.576 174.700 0.047 0.000 1.109 90 T CA 0.030 62.153 62.100 0.039 0.000 1.119 90 T CB -0.246 68.642 68.868 0.034 0.000 0.900 90 T HN -0.035 nan 8.240 nan 0.000 0.503 91 N N 2.149 120.884 118.700 0.058 0.000 2.399 91 N HA 0.213 4.955 4.740 0.003 0.000 0.250 91 N C 1.508 177.054 175.510 0.059 0.000 1.272 91 N CA 0.628 53.723 53.050 0.075 0.000 0.928 91 N CB 1.345 39.903 38.487 0.119 0.000 1.158 91 N HN 0.499 nan 8.380 nan 0.000 0.463 92 T N -2.541 112.049 114.554 0.060 0.000 3.023 92 T HA 0.291 4.643 4.350 0.003 0.000 0.249 92 T C 0.771 175.479 174.700 0.013 0.000 1.050 92 T CA 0.195 62.319 62.100 0.040 0.000 1.088 92 T CB 0.049 68.948 68.868 0.051 0.000 0.946 92 T HN 0.226 nan 8.240 nan 0.000 0.480 93 L N 1.747 122.955 121.223 -0.026 0.000 2.330 93 L HA 0.579 4.920 4.340 0.003 0.000 0.271 93 L C 0.242 176.924 176.870 -0.313 0.000 1.013 93 L CA -1.339 53.424 54.840 -0.128 0.000 0.816 93 L CB 1.876 43.851 42.059 -0.140 0.000 1.287 93 L HN 0.171 nan 8.230 nan 0.000 0.435 94 M N 2.372 121.833 119.600 -0.231 0.000 2.238 94 M HA 0.251 4.733 4.480 0.003 0.000 0.347 94 M C -0.995 175.051 176.300 -0.423 0.000 1.173 94 M CA 0.477 55.639 55.300 -0.229 0.000 1.147 94 M CB 0.219 32.762 32.600 -0.095 0.000 1.547 94 M HN 0.542 nan 8.290 nan 0.000 0.455 95 H N 2.708 121.801 119.070 0.039 0.000 2.949 95 H HA 0.608 5.166 4.556 0.003 0.000 0.356 95 H C -0.873 174.469 175.328 0.022 0.000 1.212 95 H CA -0.666 55.389 56.048 0.013 0.000 1.136 95 H CB 1.812 31.585 29.762 0.018 0.000 1.869 95 H HN 0.795 nan 8.280 nan 0.000 0.556 96 N N 0.294 119.105 118.700 0.184 0.000 3.522 96 N HA 0.390 5.132 4.740 0.003 0.000 0.328 96 N C -1.454 174.184 175.510 0.213 0.000 1.623 96 N CA -0.680 52.463 53.050 0.156 0.000 0.812 96 N CB 1.882 40.419 38.487 0.083 0.000 2.008 96 N HN 0.616 nan 8.380 nan 0.000 0.601 97 I N -0.629 120.014 120.570 0.122 0.000 2.692 97 I HA 0.345 4.516 4.170 0.003 0.000 0.293 97 I C -1.895 174.160 176.117 -0.103 0.000 1.200 97 I CA -0.486 60.821 61.300 0.012 0.000 1.036 97 I CB 1.944 39.843 38.000 -0.169 0.000 1.258 97 I HN 0.592 nan 8.210 nan 0.000 0.421 98 D N 7.176 127.436 120.400 -0.233 0.000 2.440 98 D HA 0.327 4.969 4.640 0.003 0.000 0.239 98 D C -1.477 174.631 176.300 -0.320 0.000 1.084 98 D CA -0.078 53.781 54.000 -0.236 0.000 0.843 98 D CB 0.810 41.418 40.800 -0.320 0.000 1.097 98 D HN 0.202 nan 8.370 nan 0.000 0.531 99 F N 3.052 122.877 119.950 -0.208 0.000 2.404 99 F HA 0.241 4.770 4.527 0.003 0.000 0.358 99 F C 1.936 177.639 175.800 -0.162 0.000 1.120 99 F CA -0.477 57.377 58.000 -0.243 0.000 1.144 99 F CB 1.010 39.666 39.000 -0.574 0.000 1.133 99 F HN 0.505 nan 8.300 nan 0.000 0.495 100 H N 2.018 121.088 119.070 -0.001 0.000 2.518 100 H HA -0.131 4.426 4.556 0.003 0.000 0.289 100 H C 1.924 177.187 175.328 -0.108 0.000 1.051 100 H CA 0.609 56.679 56.048 0.037 0.000 1.280 100 H CB 0.421 30.308 29.762 0.209 0.000 1.380 100 H HN 0.763 nan 8.280 nan 0.000 0.566 101 A N 1.093 123.731 122.820 -0.304 0.000 2.119 101 A HA 0.229 4.550 4.320 0.003 0.000 0.217 101 A C 1.449 178.641 177.584 -0.654 0.000 1.153 101 A CA 0.591 52.028 52.037 -1.001 0.000 0.692 101 A CB -0.053 18.382 19.000 -0.941 0.000 0.799 101 A HN 0.324 nan 8.150 nan 0.000 0.458 102 A N -0.894 121.500 122.820 -0.711 0.000 2.264 102 A HA 0.618 4.940 4.320 0.003 0.000 0.304 102 A C -0.031 177.365 177.584 -0.314 0.000 1.100 102 A CA -0.152 51.431 52.037 -0.757 0.000 0.839 102 A CB 0.452 18.690 19.000 -1.270 0.000 1.121 102 A HN 0.157 nan 8.150 nan 0.000 0.496 103 T N 0.504 114.949 114.554 -0.182 0.000 2.815 103 T HA 0.679 5.031 4.350 0.003 0.000 0.289 103 T C 0.020 174.689 174.700 -0.052 0.000 1.000 103 T CA 0.537 62.584 62.100 -0.087 0.000 0.958 103 T CB 0.953 69.793 68.868 -0.046 0.000 0.944 103 T HN 2.178 nan 8.240 nan 0.000 0.442 104 G N 1.861 110.635 108.800 -0.043 0.000 2.539 104 G HA2 0.424 4.385 3.960 0.003 0.000 0.686 104 G HA3 0.424 4.385 3.960 0.003 0.000 0.686 104 G C 0.153 175.044 174.900 -0.015 0.000 1.258 104 G CA -0.281 44.808 45.100 -0.018 0.000 0.846 104 G HN 1.757 nan 8.290 nan 0.000 0.647 105 A N -0.334 122.486 122.820 -0.000 0.000 2.596 105 A HA 0.100 4.422 4.320 0.003 0.000 0.300 105 A C 1.430 179.017 177.584 0.005 0.000 1.495 105 A CA 1.679 53.720 52.037 0.008 0.000 0.769 105 A CB -1.874 17.138 19.000 0.019 0.000 1.047 105 A HN 2.552 nan 8.150 nan 0.000 0.436 106 L N -3.750 117.472 121.223 -0.001 0.000 3.634 106 L HA -0.256 4.086 4.340 0.003 0.000 0.423 106 L C 1.573 178.436 176.870 -0.012 0.000 1.253 106 L CA 0.750 55.590 54.840 0.000 0.000 0.885 106 L CB -2.024 40.045 42.059 0.017 0.000 1.789 106 L HN 2.344 nan 8.230 nan 0.000 0.904 107 G N -1.588 107.191 108.800 -0.035 0.000 2.155 107 G HA2 0.011 3.972 3.960 0.003 0.000 0.257 107 G HA3 0.011 3.972 3.960 0.003 0.000 0.257 107 G C 1.175 176.056 174.900 -0.033 0.000 0.983 107 G CA 0.789 45.852 45.100 -0.062 0.000 0.676 107 G HN 1.881 nan 8.290 nan 0.000 0.528 108 G N -1.905 106.896 108.800 0.003 0.000 2.253 108 G HA2 0.119 4.081 3.960 0.003 0.000 0.209 108 G HA3 0.119 4.081 3.960 0.003 0.000 0.209 108 G C 1.938 176.870 174.900 0.054 0.000 0.997 108 G CA 1.046 46.181 45.100 0.059 0.000 0.640 108 G HN 1.822 nan 8.290 nan 0.000 0.496 109 G N 0.919 109.735 108.800 0.027 0.000 2.442 109 G HA2 0.196 4.158 3.960 0.003 0.000 0.219 109 G HA3 0.196 4.158 3.960 0.003 0.000 0.219 109 G C 1.746 176.668 174.900 0.037 0.000 1.141 109 G CA 1.856 46.975 45.100 0.031 0.000 0.763 109 G HN 1.495 nan 8.290 nan 0.000 0.554 110 G N 0.221 109.040 108.800 0.031 0.000 2.509 110 G HA2 0.032 3.993 3.960 0.003 0.000 0.218 110 G HA3 0.032 3.993 3.960 0.003 0.000 0.218 110 G C 1.475 176.395 174.900 0.035 0.000 1.124 110 G CA 0.344 45.462 45.100 0.029 0.000 0.776 110 G HN 0.452 nan 8.290 nan 0.000 0.547 111 L N 0.510 121.760 121.223 0.045 0.000 2.693 111 L HA 0.192 4.534 4.340 0.003 0.000 0.235 111 L C 1.707 178.613 176.870 0.060 0.000 1.127 111 L CA 0.860 55.730 54.840 0.050 0.000 0.914 111 L CB 0.566 42.659 42.059 0.057 0.000 1.193 111 L HN 0.255 nan 8.230 nan 0.000 0.502 112 T N -4.937 109.657 114.554 0.066 0.000 3.288 112 T HA 0.208 4.560 4.350 0.003 0.000 0.293 112 T C 0.301 175.047 174.700 0.077 0.000 1.008 112 T CA -0.430 61.719 62.100 0.082 0.000 0.929 112 T CB -0.050 68.882 68.868 0.106 0.000 1.152 112 T HN 0.062 nan 8.240 nan 0.000 0.517 113 E N 2.698 122.931 120.200 0.055 0.000 2.159 113 E HA 0.314 4.666 4.350 0.003 0.000 0.272 113 E C -0.020 176.606 176.600 0.044 0.000 1.138 113 E CA -0.177 56.249 56.400 0.043 0.000 0.915 113 E CB 0.264 29.978 29.700 0.023 0.000 1.028 113 E HN 0.705 nan 8.360 nan 0.000 0.423 114 I N 0.633 121.237 120.570 0.056 0.000 2.418 114 I HA 0.382 4.554 4.170 0.003 0.000 0.287 114 I C -0.373 175.766 176.117 0.038 0.000 1.008 114 I CA -1.019 60.315 61.300 0.057 0.000 1.104 114 I CB 1.364 39.414 38.000 0.083 0.000 1.264 114 I HN 0.162 nan 8.210 nan 0.000 0.438 115 N N 6.202 124.915 118.700 0.023 0.000 2.424 115 N HA 0.331 5.072 4.740 0.003 0.000 0.257 115 N C -2.585 172.941 175.510 0.027 0.000 1.250 115 N CA -1.078 51.977 53.050 0.008 0.000 0.946 115 N CB 0.289 38.780 38.487 0.007 0.000 1.175 115 N HN 0.451 nan 8.380 nan 0.000 0.477 116 P HA 0.014 nan 4.420 nan 0.000 0.262 116 P C 0.525 177.847 177.300 0.036 0.000 1.182 116 P CA 0.998 64.121 63.100 0.040 0.000 0.761 116 P CB 0.355 32.075 31.700 0.033 0.000 0.795 117 G N 1.534 110.359 108.800 0.043 0.000 2.157 117 G HA2 -0.200 3.761 3.960 0.003 0.000 0.239 117 G HA3 -0.200 3.761 3.960 0.003 0.000 0.239 117 G C -0.089 174.834 174.900 0.038 0.000 0.982 117 G CA -0.305 44.817 45.100 0.037 0.000 0.650 117 G HN 0.544 nan 8.290 nan 0.000 0.527 118 E N -0.126 120.101 120.200 0.045 0.000 2.299 118 E HA 0.652 5.003 4.350 0.003 0.000 0.265 118 E C 0.041 176.675 176.600 0.057 0.000 0.911 118 E CA -0.849 55.579 56.400 0.046 0.000 0.789 118 E CB 1.658 31.383 29.700 0.042 0.000 1.246 118 E HN 0.472 nan 8.360 nan 0.000 0.427 119 K N -0.351 120.082 120.400 0.054 0.000 2.466 119 K HA 0.736 5.057 4.320 0.003 0.000 0.260 119 K C -0.997 175.639 176.600 0.060 0.000 1.011 119 K CA -0.717 55.607 56.287 0.063 0.000 0.871 119 K CB 2.431 34.964 32.500 0.056 0.000 1.404 119 K HN 0.409 nan 8.250 nan 0.000 0.450 120 T N 0.256 114.851 114.554 0.069 0.000 2.853 120 T HA 0.530 4.882 4.350 0.003 0.000 0.311 120 T C -1.762 172.980 174.700 0.071 0.000 1.307 120 T CA -0.822 61.318 62.100 0.066 0.000 1.019 120 T CB 1.008 69.921 68.868 0.075 0.000 1.264 120 T HN 0.576 nan 8.240 nan 0.000 0.497 121 I N 3.640 124.247 120.570 0.062 0.000 2.447 121 I HA 0.527 4.699 4.170 0.003 0.000 0.287 121 I C -1.141 175.017 176.117 0.068 0.000 1.023 121 I CA -0.946 60.390 61.300 0.060 0.000 1.083 121 I CB 1.856 39.877 38.000 0.035 0.000 1.245 121 I HN 0.409 nan 8.210 nan 0.000 0.434 122 L N 7.258 128.537 121.223 0.093 0.000 2.329 122 L HA 0.602 4.944 4.340 0.003 0.000 0.279 122 L C -0.532 176.390 176.870 0.086 0.000 1.014 122 L CA -0.173 54.734 54.840 0.113 0.000 0.814 122 L CB 1.528 43.697 42.059 0.183 0.000 1.257 122 L HN 0.590 nan 8.230 nan 0.000 0.424 123 R N 4.451 124.995 120.500 0.074 0.000 2.562 123 R HA 0.683 5.024 4.340 0.003 0.000 0.298 123 R C -1.753 174.625 176.300 0.129 0.000 0.961 123 R CA -0.573 55.545 56.100 0.030 0.000 0.881 123 R CB 1.261 31.562 30.300 0.002 0.000 1.159 123 R HN 0.671 nan 8.270 nan 0.000 0.450 124 F N 0.517 120.442 119.950 -0.041 0.000 2.613 124 F HA 0.496 5.024 4.527 0.003 0.000 0.310 124 F C -1.255 174.498 175.800 -0.077 0.000 1.085 124 F CA -1.254 56.711 58.000 -0.058 0.000 0.945 124 F CB 1.290 40.189 39.000 -0.169 0.000 1.298 124 F HN 0.290 nan 8.300 nan 0.000 0.455 125 K N 2.170 122.567 120.400 -0.004 0.000 2.258 125 K HA 0.675 4.997 4.320 0.003 0.000 0.284 125 K C -0.418 176.083 176.600 -0.166 0.000 1.051 125 K CA -0.530 55.500 56.287 -0.428 0.000 0.923 125 K CB 1.217 33.440 32.500 -0.461 0.000 1.046 125 K HN 0.935 nan 8.250 nan 0.000 0.474 126 A N 3.931 126.572 122.820 -0.299 0.000 2.922 126 A HA 0.079 4.401 4.320 0.003 0.000 0.298 126 A C 0.994 178.514 177.584 -0.107 0.000 1.588 126 A CA -0.349 51.616 52.037 -0.121 0.000 1.288 126 A CB -0.600 18.305 19.000 -0.158 0.000 1.130 126 A HN 0.923 nan 8.150 nan 0.000 0.557 127 T N -1.188 113.319 114.554 -0.077 0.000 3.055 127 T HA 0.095 4.446 4.350 0.003 0.000 0.265 127 T C 0.605 175.307 174.700 0.003 0.000 1.111 127 T CA 0.696 62.764 62.100 -0.054 0.000 1.118 127 T CB -0.203 68.640 68.868 -0.042 0.000 0.909 127 T HN 0.554 nan 8.240 nan 0.000 0.501 128 K N 2.258 122.678 120.400 0.033 0.000 2.378 128 K HA 0.478 4.800 4.320 0.003 0.000 0.252 128 K C -3.254 173.489 176.600 0.239 0.000 0.931 128 K CA -2.422 53.946 56.287 0.135 0.000 0.794 128 K CB 2.299 34.917 32.500 0.196 0.000 1.181 128 K HN 0.012 nan 8.250 nan 0.000 0.425 129 P HA 0.331 nan 4.420 nan 0.000 0.285 129 P C -0.264 177.079 177.300 0.072 0.000 1.259 129 P CA 0.023 63.273 63.100 0.250 0.000 0.794 129 P CB 1.528 33.385 31.700 0.261 0.000 0.940 130 G N 1.042 109.770 108.800 -0.119 0.000 2.337 130 G HA2 0.356 4.318 3.960 0.003 0.000 0.298 130 G HA3 0.356 4.318 3.960 0.003 0.000 0.298 130 G C -1.178 173.358 174.900 -0.607 0.000 1.335 130 G CA -0.440 44.042 45.100 -1.030 0.000 0.875 130 G HN 0.480 nan 8.290 nan 0.000 0.579 131 V N -1.992 117.461 119.914 -0.769 0.000 2.481 131 V HA 0.927 5.049 4.120 0.003 0.000 0.286 131 V C -0.603 175.239 176.094 -0.419 0.000 1.042 131 V CA -0.919 61.191 62.300 -0.316 0.000 0.928 131 V CB 0.865 32.569 31.823 -0.198 0.000 0.986 131 V HN 0.745 nan 8.190 nan 0.000 0.462 132 F N 1.644 121.557 119.950 -0.063 0.000 2.591 132 F HA 0.614 5.143 4.527 0.003 0.000 0.309 132 F C 0.058 175.840 175.800 -0.029 0.000 1.098 132 F CA -1.006 56.997 58.000 0.005 0.000 0.937 132 F CB 2.218 41.260 39.000 0.069 0.000 1.250 132 F HN 0.425 nan 8.300 nan 0.000 0.447 133 V N 2.915 122.881 119.914 0.087 0.000 2.843 133 V HA 0.064 4.185 4.120 0.003 0.000 0.305 133 V C -0.655 175.317 176.094 -0.202 0.000 1.065 133 V CA -0.044 62.156 62.300 -0.167 0.000 1.116 133 V CB 0.517 32.145 31.823 -0.326 0.000 0.968 133 V HN 0.643 nan 8.190 nan 0.000 0.487 134 Y N 2.836 122.980 120.300 -0.260 0.000 2.536 134 Y HA 0.879 5.431 4.550 0.003 0.000 0.347 134 Y C -0.529 175.216 175.900 -0.259 0.000 1.000 134 Y CA -1.419 56.420 58.100 -0.435 0.000 1.051 134 Y CB 1.521 39.544 38.460 -0.728 0.000 1.259 134 Y HN 0.854 nan 8.280 nan 0.000 0.468 135 H N -0.219 118.837 119.070 -0.023 0.000 3.037 135 H HA 0.467 5.024 4.556 0.003 0.000 0.336 135 H C -1.486 173.994 175.328 0.254 0.000 1.323 135 H CA -1.536 54.599 56.048 0.144 0.000 1.159 135 H CB 0.664 30.445 29.762 0.033 0.000 1.882 135 H HN 1.142 nan 8.280 nan 0.000 0.535 136 C N 1.862 121.477 119.300 0.524 0.000 2.676 136 C HA 0.733 5.195 4.460 0.003 0.000 0.416 136 C C 0.805 176.000 174.990 0.341 0.000 1.299 136 C CA 0.729 59.957 59.018 0.350 0.000 2.048 136 C CB -1.072 26.795 27.740 0.211 0.000 2.713 136 C HN 1.012 nan 8.230 nan 0.000 0.624 137 A N 6.197 129.121 122.820 0.172 0.000 3.399 137 A HA 0.501 4.823 4.320 0.003 0.000 0.262 137 A C -2.906 174.696 177.584 0.029 0.000 1.145 137 A CA -0.661 51.471 52.037 0.158 0.000 0.916 137 A CB 0.162 19.294 19.000 0.220 0.000 1.360 137 A HN 0.712 nan 8.150 nan 0.000 0.628 138 P HA 0.352 nan 4.420 nan 0.000 0.276 138 P C -2.687 174.599 177.300 -0.024 0.000 1.243 138 P CA -1.010 62.022 63.100 -0.112 0.000 0.768 138 P CB 0.206 31.727 31.700 -0.298 0.000 0.856 139 P HA -0.003 nan 4.420 nan 0.000 0.262 139 P C 1.156 178.476 177.300 0.032 0.000 1.182 139 P CA 1.436 64.551 63.100 0.025 0.000 0.761 139 P CB 0.052 31.763 31.700 0.018 0.000 0.795 140 G N 2.812 111.643 108.800 0.052 0.000 2.205 140 G HA2 -0.314 3.648 3.960 0.003 0.000 0.261 140 G HA3 -0.314 3.648 3.960 0.003 0.000 0.261 140 G C 0.452 175.421 174.900 0.116 0.000 0.980 140 G CA 0.329 45.467 45.100 0.062 0.000 0.632 140 G HN 0.530 nan 8.290 nan 0.000 0.533 141 M N 0.440 120.133 119.600 0.155 0.000 3.017 141 M HA 0.280 4.762 4.480 0.003 0.000 0.423 141 M C 1.654 178.151 176.300 0.328 0.000 1.395 141 M CA -0.212 55.282 55.300 0.323 0.000 0.816 141 M CB 1.209 34.078 32.600 0.448 0.000 1.440 141 M HN 0.021 nan 8.290 nan 0.000 0.506 142 V N 1.724 121.756 119.914 0.196 0.000 2.237 142 V HA -0.139 3.983 4.120 0.003 0.000 0.245 142 V C -0.509 175.698 176.094 0.188 0.000 1.046 142 V CA 2.026 64.427 62.300 0.168 0.000 1.007 142 V CB -1.560 30.343 31.823 0.132 0.000 0.638 142 V HN 0.342 nan 8.190 nan 0.000 0.445 143 P HA -0.194 nan 4.420 nan 0.000 0.218 143 P C 1.430 178.846 177.300 0.193 0.000 1.149 143 P CA 1.620 64.781 63.100 0.102 0.000 0.817 143 P CB -0.176 31.544 31.700 0.032 0.000 0.785 144 W N 1.287 122.636 121.300 0.081 0.000 2.355 144 W HA -0.164 4.498 4.660 0.003 0.000 0.309 144 W C 2.479 179.079 176.519 0.136 0.000 1.206 144 W CA 1.624 59.018 57.345 0.082 0.000 1.284 144 W CB -1.304 28.251 29.460 0.159 0.000 1.145 144 W HN 0.086 nan 8.180 nan 0.000 0.502 145 H N -1.243 117.842 119.070 0.025 0.000 2.357 145 H HA -0.141 4.417 4.556 0.003 0.000 0.301 145 H C 2.186 177.460 175.328 -0.090 0.000 1.082 145 H CA 2.000 57.961 56.048 -0.145 0.000 1.342 145 H CB -0.469 29.291 29.762 -0.002 0.000 1.389 145 H HN 0.016 nan 8.280 nan 0.000 0.511 146 V N 1.273 121.251 119.914 0.106 0.000 2.295 146 V HA -0.193 3.929 4.120 0.003 0.000 0.246 146 V C 2.699 178.790 176.094 -0.004 0.000 1.049 146 V CA 1.705 64.020 62.300 0.024 0.000 1.024 146 V CB -0.486 31.293 31.823 -0.073 0.000 0.648 146 V HN 0.392 nan 8.190 nan 0.000 0.447 147 V N -2.725 117.210 119.914 0.035 0.000 3.573 147 V HA 0.106 4.228 4.120 0.003 0.000 0.270 147 V C 1.619 177.806 176.094 0.154 0.000 1.221 147 V CA 1.371 63.729 62.300 0.096 0.000 1.163 147 V CB -0.139 31.822 31.823 0.229 0.000 0.847 147 V HN 0.419 nan 8.190 nan 0.000 0.468 148 S N 0.910 116.622 115.700 0.021 0.000 2.605 148 S HA 0.467 4.939 4.470 0.003 0.000 0.217 148 S C 1.578 176.224 174.600 0.076 0.000 0.958 148 S CA 0.680 58.887 58.200 0.011 0.000 0.919 148 S CB 0.208 63.200 63.200 -0.347 0.000 0.780 148 S HN 1.344 nan 8.310 nan 0.000 0.507 149 G N 1.520 110.344 108.800 0.041 0.000 2.159 149 G HA2 -0.248 3.714 3.960 0.003 0.000 0.227 149 G HA3 -0.248 3.714 3.960 0.003 0.000 0.227 149 G C 0.175 175.063 174.900 -0.021 0.000 0.986 149 G CA -0.000 45.103 45.100 0.006 0.000 0.651 149 G HN 0.483 nan 8.290 nan 0.000 0.523 150 M N 1.668 121.241 119.600 -0.045 0.000 3.422 150 M HA 0.429 4.911 4.480 0.003 0.000 0.248 150 M C 0.223 176.651 176.300 0.213 0.000 1.433 150 M CA 0.066 55.323 55.300 -0.071 0.000 1.592 150 M CB -0.584 31.875 32.600 -0.235 0.000 1.078 150 M HN 0.567 nan 8.290 nan 0.000 0.578 151 N N 0.134 118.970 118.700 0.228 0.000 2.745 151 N HA 0.851 5.593 4.740 0.003 0.000 0.256 151 N C -0.862 174.538 175.510 -0.183 0.000 1.268 151 N CA -0.873 52.223 53.050 0.076 0.000 0.887 151 N CB 1.351 39.844 38.487 0.011 0.000 1.575 151 N HN 0.199 nan 8.380 nan 0.000 0.496 152 G N -0.644 107.686 108.800 -0.784 0.000 2.793 152 G HA2 0.901 4.862 3.960 0.003 0.000 0.248 152 G HA3 0.901 4.862 3.960 0.003 0.000 0.248 152 G C -1.746 172.644 174.900 -0.849 0.000 1.198 152 G CA -0.303 44.325 45.100 -0.787 0.000 0.865 152 G HN 1.082 nan 8.290 nan 0.000 0.534 153 A N -0.933 121.481 122.820 -0.677 0.000 2.609 153 A HA 0.800 5.122 4.320 0.003 0.000 0.291 153 A C -0.973 176.583 177.584 -0.047 0.000 1.096 153 A CA -0.220 51.616 52.037 -0.335 0.000 0.684 153 A CB 1.229 19.974 19.000 -0.425 0.000 1.282 153 A HN 1.837 nan 8.150 nan 0.000 0.412 154 I N -1.615 119.017 120.570 0.103 0.000 2.957 154 I HA 0.866 5.037 4.170 0.003 0.000 0.310 154 I C -0.683 175.472 176.117 0.063 0.000 1.063 154 I CA -1.190 60.164 61.300 0.089 0.000 1.033 154 I CB 2.194 40.310 38.000 0.192 0.000 1.230 154 I HN 0.776 nan 8.210 nan 0.000 0.447 155 M N 4.663 124.275 119.600 0.020 0.000 2.190 155 M HA 0.532 5.014 4.480 0.003 0.000 0.312 155 M C -1.856 174.483 176.300 0.066 0.000 0.990 155 M CA -0.680 54.647 55.300 0.045 0.000 0.927 155 M CB 1.797 34.377 32.600 -0.034 0.000 1.571 155 M HN 0.534 nan 8.290 nan 0.000 0.427 156 V N 6.796 126.808 119.914 0.162 0.000 2.277 156 V HA 0.327 4.449 4.120 0.003 0.000 0.269 156 V C -0.012 176.185 176.094 0.172 0.000 1.036 156 V CA -0.582 61.794 62.300 0.125 0.000 0.821 156 V CB 0.612 32.541 31.823 0.175 0.000 1.052 156 V HN 0.829 nan 8.190 nan 0.000 0.462 157 L N 6.950 128.161 121.223 -0.020 0.000 2.439 157 L HA 0.325 4.667 4.340 0.003 0.000 0.269 157 L C -2.006 174.903 176.870 0.066 0.000 1.179 157 L CA -1.528 53.290 54.840 -0.036 0.000 0.828 157 L CB 0.913 42.797 42.059 -0.291 0.000 1.106 157 L HN 0.365 nan 8.230 nan 0.000 0.467 158 P HA 0.055 nan 4.420 nan 0.000 0.267 158 P C -0.021 177.386 177.300 0.179 0.000 1.200 158 P CA -0.103 63.053 63.100 0.094 0.000 0.772 158 P CB 0.459 32.168 31.700 0.015 0.000 0.855 159 R N 1.539 122.126 120.500 0.145 0.000 2.152 159 R HA -0.119 4.223 4.340 0.003 0.000 0.232 159 R C 0.820 177.159 176.300 0.065 0.000 1.117 159 R CA 1.130 57.299 56.100 0.115 0.000 0.981 159 R CB -0.171 30.148 30.300 0.032 0.000 0.870 159 R HN 0.534 nan 8.270 nan 0.000 0.451 160 E N 0.284 120.522 120.200 0.064 0.000 2.419 160 E HA 0.156 4.507 4.350 0.003 0.000 0.190 160 E C 0.743 177.440 176.600 0.162 0.000 1.040 160 E CA 0.272 56.724 56.400 0.086 0.000 0.900 160 E CB 0.379 30.118 29.700 0.065 0.000 1.054 160 E HN 0.417 nan 8.360 nan 0.000 0.462 161 G N 0.897 109.768 108.800 0.118 0.000 2.741 161 G HA2 -0.282 3.679 3.960 0.003 0.000 0.222 161 G HA3 -0.282 3.679 3.960 0.003 0.000 0.222 161 G C -0.278 174.647 174.900 0.041 0.000 1.364 161 G CA -0.540 44.589 45.100 0.048 0.000 0.866 161 G HN 0.191 nan 8.290 nan 0.000 0.555 162 L N 0.478 121.636 121.223 -0.107 0.000 2.418 162 L HA 0.657 4.999 4.340 0.003 0.000 0.265 162 L C 0.509 177.360 176.870 -0.032 0.000 1.143 162 L CA -0.548 54.190 54.840 -0.170 0.000 0.809 162 L CB 1.119 42.987 42.059 -0.319 0.000 1.124 162 L HN 0.687 nan 8.230 nan 0.000 0.456 163 H N -1.117 117.890 119.070 -0.105 0.000 2.895 163 H HA 0.293 4.851 4.556 0.003 0.000 0.373 163 H C -0.864 174.432 175.328 -0.053 0.000 1.174 163 H CA -1.088 54.906 56.048 -0.090 0.000 1.144 163 H CB 1.305 31.037 29.762 -0.051 0.000 1.793 163 H HN 0.597 nan 8.280 nan 0.000 0.551 164 D N -0.100 120.227 120.400 -0.121 0.000 2.414 164 D HA 0.119 4.761 4.640 0.003 0.000 0.259 164 D C 1.540 177.845 176.300 0.008 0.000 1.269 164 D CA -0.193 53.692 54.000 -0.192 0.000 1.028 164 D CB 0.142 40.718 40.800 -0.374 0.000 1.093 164 D HN 0.646 nan 8.370 nan 0.000 0.545 165 G N -1.299 107.510 108.800 0.015 0.000 2.598 165 G HA2 -0.179 3.783 3.960 0.003 0.000 0.215 165 G HA3 -0.179 3.783 3.960 0.003 0.000 0.215 165 G C 0.996 175.918 174.900 0.036 0.000 1.131 165 G CA 0.140 45.264 45.100 0.041 0.000 0.785 165 G HN 0.479 nan 8.290 nan 0.000 0.539 166 K N -0.298 120.118 120.400 0.028 0.000 2.372 166 K HA 0.318 4.640 4.320 0.003 0.000 0.200 166 K C 1.439 178.060 176.600 0.035 0.000 1.022 166 K CA 0.290 56.592 56.287 0.024 0.000 1.125 166 K CB 0.709 33.218 32.500 0.016 0.000 0.855 166 K HN 0.210 nan 8.250 nan 0.000 0.524 167 G N 1.980 110.818 108.800 0.064 0.000 2.159 167 G HA2 -0.238 3.724 3.960 0.003 0.000 0.256 167 G HA3 -0.238 3.724 3.960 0.003 0.000 0.256 167 G C -0.179 174.812 174.900 0.152 0.000 0.977 167 G CA -0.101 45.081 45.100 0.136 0.000 0.652 167 G HN 0.093 nan 8.290 nan 0.000 0.531 168 K N 0.857 121.261 120.400 0.007 0.000 2.298 168 K HA 0.608 4.930 4.320 0.003 0.000 0.280 168 K C 0.832 177.266 176.600 -0.277 0.000 1.032 168 K CA 0.334 56.561 56.287 -0.099 0.000 0.958 168 K CB 1.191 33.628 32.500 -0.106 0.000 0.978 168 K HN 0.714 nan 8.250 nan 0.000 0.472 169 A N 3.820 126.400 122.820 -0.399 0.000 2.498 169 A HA 0.242 4.564 4.320 0.003 0.000 0.239 169 A C -0.073 177.256 177.584 -0.424 0.000 1.068 169 A CA -0.103 51.577 52.037 -0.596 0.000 0.766 169 A CB -0.074 18.657 19.000 -0.449 0.000 1.003 169 A HN 0.645 nan 8.150 nan 0.000 0.497 170 L N 2.791 123.745 121.223 -0.448 0.000 2.345 170 L HA 0.370 4.711 4.340 0.003 0.000 0.274 170 L C -0.376 176.401 176.870 -0.156 0.000 0.999 170 L CA -0.200 54.359 54.840 -0.469 0.000 0.849 170 L CB 1.900 43.445 42.059 -0.856 0.000 1.220 170 L HN 0.691 nan 8.230 nan 0.000 0.422 171 T N 1.844 116.418 114.554 0.035 0.000 2.791 171 T HA 0.424 4.776 4.350 0.003 0.000 0.288 171 T C -0.498 174.342 174.700 0.233 0.000 0.999 171 T CA -0.430 61.686 62.100 0.027 0.000 0.952 171 T CB 0.469 69.293 68.868 -0.074 0.000 0.938 171 T HN 0.284 nan 8.240 nan 0.000 0.444 172 Y N 0.846 121.298 120.300 0.255 0.000 2.301 172 Y HA 0.491 5.043 4.550 0.003 0.000 0.328 172 Y C 0.771 176.670 175.900 -0.002 0.000 1.242 172 Y CA -1.121 57.011 58.100 0.054 0.000 1.323 172 Y CB 0.532 38.974 38.460 -0.029 0.000 1.266 172 Y HN 0.416 nan 8.280 nan 0.000 0.527 173 D N 0.760 121.238 120.400 0.130 0.000 2.240 173 D HA -0.000 4.641 4.640 0.003 0.000 0.206 173 D C 0.087 176.456 176.300 0.116 0.000 0.963 173 D CA 1.010 55.054 54.000 0.074 0.000 0.863 173 D CB 0.320 41.144 40.800 0.040 0.000 0.973 173 D HN 0.743 nan 8.370 nan 0.000 0.501 174 K N -0.258 120.235 120.400 0.155 0.000 2.555 174 K HA 0.572 4.893 4.320 0.003 0.000 0.279 174 K C -1.523 175.041 176.600 -0.061 0.000 0.986 174 K CA -0.849 55.471 56.287 0.055 0.000 0.880 174 K CB 2.365 34.814 32.500 -0.085 0.000 1.474 174 K HN -0.071 nan 8.250 nan 0.000 0.433 175 I N 1.145 121.581 120.570 -0.222 0.000 2.619 175 I HA 0.498 4.670 4.170 0.003 0.000 0.292 175 I C -1.926 173.974 176.117 -0.361 0.000 1.100 175 I CA -0.843 60.269 61.300 -0.314 0.000 1.043 175 I CB 1.630 39.416 38.000 -0.357 0.000 1.239 175 I HN 0.710 nan 8.210 nan 0.000 0.420 176 Y N 5.947 126.218 120.300 -0.048 0.000 2.536 176 Y HA 0.441 4.992 4.550 0.002 0.000 0.347 176 Y C -1.152 174.744 175.900 -0.006 0.000 1.000 176 Y CA -0.545 57.509 58.100 -0.077 0.000 1.051 176 Y CB 1.797 40.171 38.460 -0.142 0.000 1.259 176 Y HN 0.428 nan 8.280 nan 0.000 0.468 177 Y N 2.300 122.609 120.300 0.014 0.000 2.345 177 Y HA 0.647 5.199 4.550 0.002 0.000 0.331 177 Y C -1.444 174.374 175.900 -0.136 0.000 0.959 177 Y CA -1.885 56.184 58.100 -0.052 0.000 1.204 177 Y CB 0.812 39.251 38.460 -0.035 0.000 1.135 177 Y HN 0.351 nan 8.280 nan 0.000 0.477 178 V N 6.659 126.318 119.914 -0.425 0.000 2.318 178 V HA 0.497 4.618 4.120 0.003 0.000 0.271 178 V C 0.613 176.173 176.094 -0.890 0.000 1.030 178 V CA -0.433 61.441 62.300 -0.709 0.000 0.844 178 V CB 0.889 32.283 31.823 -0.714 0.000 1.015 178 V HN 0.992 nan 8.190 nan 0.000 0.460 179 G N 3.574 111.808 108.800 -0.944 0.000 2.325 179 G HA2 0.498 4.459 3.960 0.003 0.000 0.298 179 G HA3 0.498 4.459 3.960 0.003 0.000 0.298 179 G C -0.437 174.286 174.900 -0.294 0.000 1.134 179 G CA -0.291 44.454 45.100 -0.592 0.000 0.876 179 G HN 0.713 nan 8.290 nan 0.000 0.452 180 E N 1.405 121.510 120.200 -0.158 0.000 2.175 180 E HA 0.416 4.768 4.350 0.003 0.000 0.278 180 E C -0.764 175.789 176.600 -0.080 0.000 0.969 180 E CA -0.703 55.730 56.400 0.055 0.000 0.796 180 E CB 1.233 31.097 29.700 0.273 0.000 1.104 180 E HN 0.338 nan 8.360 nan 0.000 0.395 181 Q N 3.638 123.324 119.800 -0.190 0.000 2.325 181 Q HA 0.197 4.539 4.340 0.003 0.000 0.270 181 Q C -1.736 173.980 176.000 -0.473 0.000 1.020 181 Q CA -0.834 54.725 55.803 -0.406 0.000 0.785 181 Q CB 1.301 29.625 28.738 -0.690 0.000 1.259 181 Q HN 0.554 nan 8.270 nan 0.000 0.452 182 D N 3.373 123.555 120.400 -0.364 0.000 2.295 182 D HA 0.266 4.908 4.640 0.003 0.000 0.248 182 D C -0.780 175.281 176.300 -0.398 0.000 1.154 182 D CA -0.085 53.718 54.000 -0.328 0.000 0.857 182 D CB 0.371 41.087 40.800 -0.139 0.000 1.117 182 D HN 0.210 nan 8.370 nan 0.000 0.468 183 F N 1.010 120.787 119.950 -0.290 0.000 2.507 183 F HA 0.377 4.905 4.527 0.003 0.000 0.327 183 F C -0.369 175.170 175.800 -0.436 0.000 1.068 183 F CA -1.088 56.787 58.000 -0.209 0.000 0.965 183 F CB 1.534 40.428 39.000 -0.177 0.000 1.192 183 F HN 0.198 nan 8.300 nan 0.000 0.476 184 Y N 1.409 121.870 120.300 0.268 0.000 2.705 184 Y HA 0.475 5.026 4.550 0.003 0.000 0.355 184 Y C -0.697 175.305 175.900 0.170 0.000 1.039 184 Y CA -0.889 57.323 58.100 0.187 0.000 1.233 184 Y CB 1.009 39.548 38.460 0.132 0.000 1.103 184 Y HN 0.139 nan 8.280 nan 0.000 0.624 185 V N 4.174 124.239 119.914 0.252 0.000 2.406 185 V HA 0.338 4.460 4.120 0.003 0.000 0.272 185 V C -2.163 174.148 176.094 0.361 0.000 1.043 185 V CA -2.344 60.087 62.300 0.219 0.000 0.915 185 V CB 1.172 32.981 31.823 -0.024 0.000 0.988 185 V HN 0.365 nan 8.190 nan 0.000 0.466 186 P HA 0.259 nan 4.420 nan 0.000 0.269 186 P C -0.413 177.061 177.300 0.291 0.000 1.209 186 P CA -0.012 63.264 63.100 0.293 0.000 0.776 186 P CB 0.589 32.481 31.700 0.321 0.000 0.876 187 R N 1.346 121.939 120.500 0.155 0.000 2.832 187 R HA 0.402 4.743 4.340 0.003 0.000 0.271 187 R C 0.010 176.321 176.300 0.018 0.000 0.996 187 R CA -0.822 55.292 56.100 0.024 0.000 0.977 187 R CB 0.984 31.225 30.300 -0.098 0.000 1.168 187 R HN 0.495 nan 8.270 nan 0.000 0.482 188 D N -0.493 119.895 120.400 -0.021 0.000 2.451 188 D HA -0.050 4.592 4.640 0.003 0.000 0.259 188 D C 0.640 176.923 176.300 -0.029 0.000 1.201 188 D CA -0.561 53.428 54.000 -0.018 0.000 1.028 188 D CB 0.423 41.206 40.800 -0.028 0.000 1.095 188 D HN 0.662 nan 8.370 nan 0.000 0.539 189 E N -0.806 119.381 120.200 -0.021 0.000 2.338 189 E HA -0.176 4.175 4.350 0.003 0.000 0.197 189 E C 0.461 177.041 176.600 -0.033 0.000 1.007 189 E CA 0.563 56.950 56.400 -0.022 0.000 0.849 189 E CB -0.414 29.277 29.700 -0.014 0.000 0.774 189 E HN 0.271 nan 8.360 nan 0.000 0.506 190 N N 0.564 119.239 118.700 -0.041 0.000 2.398 190 N HA 0.049 4.791 4.740 0.003 0.000 0.188 190 N C 0.947 176.413 175.510 -0.073 0.000 1.122 190 N CA 0.876 53.897 53.050 -0.048 0.000 0.866 190 N CB 1.059 39.521 38.487 -0.042 0.000 0.970 190 N HN 0.455 nan 8.380 nan 0.000 0.462 191 G N 0.701 109.445 108.800 -0.095 0.000 2.159 191 G HA2 -0.301 3.661 3.960 0.003 0.000 0.256 191 G HA3 -0.301 3.661 3.960 0.003 0.000 0.256 191 G C 0.035 174.789 174.900 -0.245 0.000 0.977 191 G CA 0.135 45.141 45.100 -0.156 0.000 0.652 191 G HN 0.264 nan 8.290 nan 0.000 0.531 192 K N 0.036 120.331 120.400 -0.175 0.000 2.205 192 K HA 0.565 4.887 4.320 0.003 0.000 0.279 192 K C 0.282 176.788 176.600 -0.156 0.000 1.027 192 K CA -0.571 55.618 56.287 -0.163 0.000 0.932 192 K CB 0.365 32.826 32.500 -0.065 0.000 1.032 192 K HN 0.279 nan 8.250 nan 0.000 0.466 193 Y N 1.918 122.230 120.300 0.019 0.000 2.511 193 Y HA -0.014 4.537 4.550 0.003 0.000 0.332 193 Y C 0.777 176.673 175.900 -0.006 0.000 1.177 193 Y CA 0.216 58.336 58.100 0.032 0.000 1.422 193 Y CB 0.552 39.042 38.460 0.051 0.000 1.271 193 Y HN 0.273 nan 8.280 nan 0.000 0.550 194 K N 3.682 124.176 120.400 0.157 0.000 2.118 194 K HA 0.378 4.699 4.320 0.003 0.000 0.264 194 K C -0.649 175.879 176.600 -0.120 0.000 1.000 194 K CA -0.828 55.422 56.287 -0.061 0.000 0.929 194 K CB 0.954 33.357 32.500 -0.162 0.000 1.021 194 K HN 0.516 nan 8.250 nan 0.000 0.463 195 K N 1.629 121.848 120.400 -0.302 0.000 2.267 195 K HA 0.421 4.742 4.320 0.003 0.000 0.246 195 K C -1.236 175.097 176.600 -0.445 0.000 0.954 195 K CA -0.783 55.390 56.287 -0.190 0.000 0.824 195 K CB 1.345 33.805 32.500 -0.067 0.000 1.167 195 K HN 0.382 nan 8.250 nan 0.000 0.431 196 Y N -0.078 120.314 120.300 0.153 0.000 2.553 196 Y HA 0.154 4.705 4.550 0.003 0.000 0.347 196 Y C 1.018 177.036 175.900 0.197 0.000 1.019 196 Y CA -0.806 57.372 58.100 0.130 0.000 1.032 196 Y CB 1.981 40.477 38.460 0.060 0.000 1.284 196 Y HN 0.641 nan 8.280 nan 0.000 0.466 197 E N 1.384 121.734 120.200 0.249 0.000 2.072 197 E HA 0.130 4.482 4.350 0.003 0.000 0.190 197 E C -0.045 176.676 176.600 0.202 0.000 0.982 197 E CA 0.989 57.503 56.400 0.191 0.000 0.803 197 E CB 0.259 30.027 29.700 0.113 0.000 0.755 197 E HN 0.551 nan 8.360 nan 0.000 0.453 198 A N -0.068 122.781 122.820 0.048 0.000 2.454 198 A HA 0.410 4.732 4.320 0.003 0.000 0.302 198 A C -2.245 175.099 177.584 -0.400 0.000 1.079 198 A CA -1.403 50.594 52.037 -0.067 0.000 0.731 198 A CB 0.971 19.977 19.000 0.010 0.000 1.299 198 A HN -0.195 nan 8.150 nan 0.000 0.413 199 P HA -0.117 nan 4.420 nan 0.000 0.215 199 P C 1.632 178.971 177.300 0.066 0.000 1.153 199 P CA 2.229 65.169 63.100 -0.265 0.000 0.853 199 P CB 0.072 31.771 31.700 -0.002 0.000 0.788 200 G N -0.040 108.824 108.800 0.106 0.000 2.432 200 G HA2 -0.232 3.730 3.960 0.003 0.000 0.219 200 G HA3 -0.232 3.730 3.960 0.003 0.000 0.219 200 G C 1.142 176.011 174.900 -0.052 0.000 1.135 200 G CA 0.717 45.858 45.100 0.069 0.000 0.767 200 G HN 0.180 nan 8.290 nan 0.000 0.550 201 D N 0.984 121.342 120.400 -0.069 0.000 2.218 201 D HA -0.034 4.607 4.640 0.003 0.000 0.204 201 D C 2.561 178.714 176.300 -0.244 0.000 0.976 201 D CA 1.119 55.090 54.000 -0.049 0.000 0.853 201 D CB -0.158 40.698 40.800 0.093 0.000 0.939 201 D HN 0.375 nan 8.370 nan 0.000 0.481 202 A N -0.536 121.967 122.820 -0.528 0.000 2.218 202 A HA -0.039 4.282 4.320 0.003 0.000 0.209 202 A C 1.818 179.143 177.584 -0.431 0.000 1.168 202 A CA -0.036 51.409 52.037 -0.986 0.000 0.804 202 A CB -0.483 17.921 19.000 -0.994 0.000 0.834 202 A HN 0.218 nan 8.150 nan 0.000 0.482 203 Y N 1.146 121.184 120.300 -0.437 0.000 2.070 203 Y HA -0.265 4.287 4.550 0.003 0.000 0.280 203 Y C 2.236 177.877 175.900 -0.431 0.000 1.148 203 Y CA 2.504 60.214 58.100 -0.649 0.000 1.125 203 Y CB -0.182 37.741 38.460 -0.895 0.000 0.975 203 Y HN 0.459 nan 8.280 nan 0.000 0.492 204 E N -0.348 119.779 120.200 -0.122 0.000 2.077 204 E HA -0.225 4.127 4.350 0.003 0.000 0.193 204 E C 1.783 178.297 176.600 -0.144 0.000 0.989 204 E CA 1.363 57.702 56.400 -0.102 0.000 0.800 204 E CB -0.182 29.514 29.700 -0.007 0.000 0.746 204 E HN 0.552 nan 8.360 nan 0.000 0.452 205 D N -0.117 120.221 120.400 -0.103 0.000 2.144 205 D HA -0.095 4.546 4.640 0.003 0.000 0.200 205 D C 1.916 178.187 176.300 -0.048 0.000 0.978 205 D CA 1.145 55.130 54.000 -0.024 0.000 0.833 205 D CB -0.342 40.515 40.800 0.095 0.000 0.961 205 D HN 0.087 nan 8.370 nan 0.000 0.470 206 T N 0.282 114.754 114.554 -0.136 0.000 2.812 206 T HA -0.057 4.295 4.350 0.003 0.000 0.264 206 T C 2.239 176.852 174.700 -0.145 0.000 1.042 206 T CA 0.493 62.549 62.100 -0.073 0.000 1.140 206 T CB -0.203 68.646 68.868 -0.032 0.000 0.870 206 T HN -0.031 nan 8.240 nan 0.000 0.445 207 V N 1.709 121.421 119.914 -0.337 0.000 2.407 207 V HA -0.176 3.946 4.120 0.003 0.000 0.248 207 V C 2.486 178.481 176.094 -0.166 0.000 1.055 207 V CA 1.601 63.709 62.300 -0.322 0.000 1.049 207 V CB -0.535 31.010 31.823 -0.464 0.000 0.662 207 V HN 0.452 nan 8.190 nan 0.000 0.455 208 K N 0.064 120.399 120.400 -0.109 0.000 2.063 208 K HA -0.170 4.152 4.320 0.003 0.000 0.208 208 K C 2.022 178.618 176.600 -0.005 0.000 1.048 208 K CA 1.786 58.047 56.287 -0.044 0.000 0.928 208 K CB -0.172 32.319 32.500 -0.015 0.000 0.713 208 K HN 0.352 nan 8.250 nan 0.000 0.442 209 V N 1.406 121.339 119.914 0.032 0.000 2.343 209 V HA -0.271 3.851 4.120 0.003 0.000 0.247 209 V C 2.372 178.524 176.094 0.097 0.000 1.051 209 V CA 1.947 64.319 62.300 0.119 0.000 1.036 209 V CB -0.429 31.526 31.823 0.220 0.000 0.654 209 V HN 0.379 nan 8.190 nan 0.000 0.451 210 M N -0.456 119.090 119.600 -0.089 0.000 2.108 210 M HA -0.206 4.276 4.480 0.003 0.000 0.261 210 M C 2.349 178.521 176.300 -0.212 0.000 1.066 210 M CA 1.905 56.951 55.300 -0.424 0.000 1.107 210 M CB -0.473 31.854 32.600 -0.456 0.000 1.356 210 M HN 0.171 nan 8.290 nan 0.000 0.406 211 R N -0.309 120.126 120.500 -0.108 0.000 2.285 211 R HA -0.066 4.275 4.340 0.003 0.000 0.213 211 R C 2.154 178.447 176.300 -0.011 0.000 1.068 211 R CA 1.581 57.645 56.100 -0.060 0.000 1.004 211 R CB -0.604 29.667 30.300 -0.049 0.000 0.873 211 R HN 0.531 nan 8.270 nan 0.000 0.467 212 T N -1.434 113.135 114.554 0.024 0.000 3.072 212 T HA 0.017 4.368 4.350 0.003 0.000 0.266 212 T C 1.107 175.855 174.700 0.080 0.000 1.127 212 T CA 0.371 62.505 62.100 0.057 0.000 1.107 212 T CB -0.201 68.718 68.868 0.085 0.000 0.910 212 T HN 0.298 nan 8.240 nan 0.000 0.513 213 L N 0.136 121.413 121.223 0.091 0.000 4.179 213 L HA -0.140 4.201 4.340 0.003 0.000 0.418 213 L C -0.451 176.545 176.870 0.210 0.000 1.168 213 L CA 0.620 55.540 54.840 0.133 0.000 0.972 213 L CB -2.879 39.224 42.059 0.074 0.000 2.005 213 L HN 0.381 nan 8.230 nan 0.000 0.935 214 T N 0.454 115.164 114.554 0.259 0.000 2.912 214 T HA 0.452 4.803 4.350 0.003 0.000 0.326 214 T C -2.217 172.563 174.700 0.132 0.000 1.080 214 T CA -1.096 61.102 62.100 0.163 0.000 1.000 214 T CB 1.829 70.756 68.868 0.098 0.000 1.008 214 T HN -0.069 nan 8.240 nan 0.000 0.473 215 P HA 0.138 nan 4.420 nan 0.000 0.272 215 P C 1.144 178.334 177.300 -0.184 0.000 1.223 215 P CA -0.247 62.555 63.100 -0.496 0.000 0.784 215 P CB 0.646 32.033 31.700 -0.521 0.000 0.923 216 T N -1.582 112.908 114.554 -0.106 0.000 3.014 216 T HA 0.011 4.363 4.350 0.003 0.000 0.263 216 T C 0.221 174.807 174.700 -0.190 0.000 1.078 216 T CA 0.910 63.019 62.100 0.014 0.000 1.135 216 T CB -0.528 68.509 68.868 0.281 0.000 0.895 216 T HN 0.491 nan 8.240 nan 0.000 0.480 217 H N -0.740 118.261 119.070 -0.115 0.000 2.894 217 H HA 0.696 5.253 4.556 0.003 0.000 0.367 217 H C -1.518 173.721 175.328 -0.148 0.000 1.144 217 H CA -0.873 55.120 56.048 -0.091 0.000 1.180 217 H CB 2.262 32.017 29.762 -0.012 0.000 1.758 217 H HN 0.024 nan 8.280 nan 0.000 0.541 218 V N 3.330 123.198 119.914 -0.076 0.000 2.447 218 V HA 0.515 4.636 4.120 0.003 0.000 0.292 218 V C -0.518 175.418 176.094 -0.263 0.000 1.021 218 V CA -0.771 61.418 62.300 -0.184 0.000 0.850 218 V CB 1.315 33.017 31.823 -0.202 0.000 1.005 218 V HN 0.676 nan 8.190 nan 0.000 0.426 219 V N 1.251 121.011 119.914 -0.257 0.000 3.040 219 V HA 0.790 4.912 4.120 0.003 0.000 0.312 219 V C -1.205 174.766 176.094 -0.205 0.000 1.115 219 V CA -0.826 61.309 62.300 -0.276 0.000 0.998 219 V CB 2.475 34.258 31.823 -0.065 0.000 1.042 219 V HN 0.415 nan 8.190 nan 0.000 0.433 220 F N 1.348 121.219 119.950 -0.133 0.000 2.450 220 F HA 0.573 5.101 4.527 0.003 0.000 0.332 220 F C 1.247 176.947 175.800 -0.166 0.000 1.093 220 F CA -0.804 57.089 58.000 -0.177 0.000 1.003 220 F CB 0.655 39.558 39.000 -0.162 0.000 1.151 220 F HN 0.933 nan 8.300 nan 0.000 0.474 221 N N 1.403 120.094 118.700 -0.014 0.000 2.721 221 N HA -0.243 4.499 4.740 0.003 0.000 0.249 221 N C 1.008 176.511 175.510 -0.012 0.000 1.072 221 N CA 0.661 53.673 53.050 -0.064 0.000 0.710 221 N CB -0.686 37.753 38.487 -0.080 0.000 0.993 221 N HN 1.174 nan 8.380 nan 0.000 0.547 222 G N -2.134 106.673 108.800 0.012 0.000 2.176 222 G HA2 -0.041 3.921 3.960 0.003 0.000 0.253 222 G HA3 -0.041 3.921 3.960 0.003 0.000 0.253 222 G C -0.026 174.944 174.900 0.117 0.000 0.979 222 G CA 0.682 45.837 45.100 0.092 0.000 0.641 222 G HN 1.322 nan 8.290 nan 0.000 0.530 223 A N -1.355 121.495 122.820 0.050 0.000 2.608 223 A HA 0.766 5.088 4.320 0.003 0.000 0.292 223 A C -0.182 177.392 177.584 -0.018 0.000 1.066 223 A CA 0.090 52.137 52.037 0.016 0.000 0.676 223 A CB 1.064 20.053 19.000 -0.018 0.000 1.277 223 A HN 1.443 nan 8.150 nan 0.000 0.413 224 V N 1.457 121.359 119.914 -0.020 0.000 2.617 224 V HA 0.385 4.506 4.120 0.003 0.000 0.304 224 V C 1.697 177.756 176.094 -0.058 0.000 1.040 224 V CA 2.000 64.271 62.300 -0.049 0.000 1.149 224 V CB 0.398 32.211 31.823 -0.016 0.000 0.914 224 V HN 2.465 nan 8.190 nan 0.000 0.487 225 G N 3.919 112.667 108.800 -0.088 0.000 2.155 225 G HA2 -0.262 3.700 3.960 0.003 0.000 0.257 225 G HA3 -0.262 3.700 3.960 0.003 0.000 0.257 225 G C 0.984 175.840 174.900 -0.074 0.000 0.983 225 G CA 0.537 45.583 45.100 -0.090 0.000 0.676 225 G HN 1.413 nan 8.290 nan 0.000 0.528 226 A N -0.648 122.141 122.820 -0.052 0.000 2.019 226 A HA 0.347 4.669 4.320 0.003 0.000 0.219 226 A C 1.883 179.432 177.584 -0.058 0.000 1.164 226 A CA 1.611 53.624 52.037 -0.039 0.000 0.644 226 A CB -0.107 18.879 19.000 -0.022 0.000 0.805 226 A HN 0.947 nan 8.150 nan 0.000 0.449 227 L N 0.566 121.743 121.223 -0.076 0.000 3.141 227 L HA 0.197 4.538 4.340 0.003 0.000 0.267 227 L C 0.436 177.208 176.870 -0.163 0.000 1.281 227 L CA -0.003 54.758 54.840 -0.132 0.000 1.037 227 L CB 0.073 42.039 42.059 -0.156 0.000 1.407 227 L HN 0.429 nan 8.230 nan 0.000 0.566 228 T N -4.250 110.202 114.554 -0.170 0.000 2.883 228 T HA 0.810 5.161 4.350 0.003 0.000 0.284 228 T C 0.777 175.436 174.700 -0.068 0.000 1.041 228 T CA 0.081 62.030 62.100 -0.253 0.000 1.007 228 T CB 2.480 71.042 68.868 -0.511 0.000 1.220 228 T HN 0.265 nan 8.240 nan 0.000 0.552 229 G N 1.243 110.069 108.800 0.043 0.000 2.591 229 G HA2 -0.296 3.665 3.960 0.003 0.000 0.298 229 G HA3 -0.296 3.665 3.960 0.003 0.000 0.298 229 G C 0.361 175.298 174.900 0.061 0.000 1.195 229 G CA 0.609 45.755 45.100 0.075 0.000 0.989 229 G HN 0.815 nan 8.290 nan 0.000 0.551 230 D N 1.280 121.705 120.400 0.041 0.000 2.378 230 D HA 0.062 4.703 4.640 0.003 0.000 0.227 230 D C 1.840 178.162 176.300 0.037 0.000 1.012 230 D CA 1.018 55.042 54.000 0.041 0.000 0.905 230 D CB 0.048 40.869 40.800 0.036 0.000 0.895 230 D HN 0.551 nan 8.370 nan 0.000 0.532 231 K N 0.272 120.681 120.400 0.015 0.000 2.455 231 K HA 0.344 4.666 4.320 0.003 0.000 0.206 231 K C 0.320 176.879 176.600 -0.069 0.000 1.027 231 K CA -0.314 55.972 56.287 -0.001 0.000 1.113 231 K CB 1.374 33.870 32.500 -0.006 0.000 0.850 231 K HN -0.072 nan 8.250 nan 0.000 0.503 232 A N 1.392 124.181 122.820 -0.051 0.000 2.520 232 A HA 0.160 4.482 4.320 0.003 0.000 0.235 232 A C 0.371 177.810 177.584 -0.242 0.000 1.065 232 A CA 0.013 51.981 52.037 -0.114 0.000 0.764 232 A CB 0.061 19.074 19.000 0.023 0.000 1.002 232 A HN 0.250 nan 8.150 nan 0.000 0.502 233 M N 1.197 120.451 119.600 -0.575 0.000 2.198 233 M HA 0.346 4.828 4.480 0.003 0.000 0.315 233 M C 0.775 176.868 176.300 -0.344 0.000 1.134 233 M CA 0.451 55.256 55.300 -0.827 0.000 1.171 233 M CB 0.768 32.208 32.600 -1.933 0.000 1.413 233 M HN 0.876 nan 8.290 nan 0.000 0.467 234 T N -0.978 113.568 114.554 -0.013 0.000 2.906 234 T HA 0.939 5.290 4.350 0.003 0.000 0.295 234 T C -0.888 173.932 174.700 0.199 0.000 1.075 234 T CA -0.842 61.337 62.100 0.133 0.000 1.005 234 T CB 2.059 71.008 68.868 0.135 0.000 1.136 234 T HN 0.897 nan 8.240 nan 0.000 0.498 235 A N 0.538 123.357 122.820 -0.002 0.000 2.536 235 A HA 0.994 5.316 4.320 0.003 0.000 0.293 235 A C -1.290 176.211 177.584 -0.139 0.000 1.119 235 A CA -0.685 51.279 52.037 -0.121 0.000 0.654 235 A CB 0.801 19.505 19.000 -0.494 0.000 1.291 235 A HN 1.856 nan 8.150 nan 0.000 0.439 236 A N -0.515 122.246 122.820 -0.099 0.000 2.454 236 A HA 0.697 5.019 4.320 0.003 0.000 0.302 236 A C -0.482 177.107 177.584 0.008 0.000 1.079 236 A CA -0.492 51.529 52.037 -0.028 0.000 0.731 236 A CB 1.017 20.025 19.000 0.014 0.000 1.299 236 A HN 1.665 nan 8.150 nan 0.000 0.413 237 V N 1.504 121.448 119.914 0.050 0.000 2.644 237 V HA 0.356 4.478 4.120 0.003 0.000 0.305 237 V C 1.639 177.762 176.094 0.049 0.000 1.053 237 V CA 2.248 64.595 62.300 0.079 0.000 1.186 237 V CB 0.245 32.111 31.823 0.073 0.000 0.895 237 V HN 2.174 nan 8.190 nan 0.000 0.490 238 G N 3.493 112.315 108.800 0.037 0.000 2.217 238 G HA2 -0.222 3.740 3.960 0.003 0.000 0.246 238 G HA3 -0.222 3.740 3.960 0.003 0.000 0.246 238 G C 0.193 175.103 174.900 0.016 0.000 0.990 238 G CA 0.244 45.351 45.100 0.012 0.000 0.627 238 G HN 0.670 nan 8.290 nan 0.000 0.522 239 E N 0.989 121.216 120.200 0.045 0.000 2.331 239 E HA 0.439 4.791 4.350 0.003 0.000 0.272 239 E C 0.010 176.626 176.600 0.027 0.000 1.036 239 E CA -0.324 56.105 56.400 0.047 0.000 0.864 239 E CB 0.414 30.151 29.700 0.061 0.000 1.035 239 E HN 0.307 nan 8.360 nan 0.000 0.408 240 K N 2.335 122.716 120.400 -0.032 0.000 2.234 240 K HA 0.357 4.679 4.320 0.003 0.000 0.277 240 K C -1.063 175.398 176.600 -0.231 0.000 1.038 240 K CA -0.540 55.620 56.287 -0.212 0.000 0.888 240 K CB 1.605 34.013 32.500 -0.153 0.000 1.091 240 K HN 0.160 nan 8.250 nan 0.000 0.467 241 V N 4.262 123.987 119.914 -0.314 0.000 2.540 241 V HA 0.330 4.452 4.120 0.003 0.000 0.302 241 V C -0.900 175.034 176.094 -0.267 0.000 1.035 241 V CA -1.048 61.172 62.300 -0.133 0.000 0.873 241 V CB 1.714 33.635 31.823 0.162 0.000 0.992 241 V HN 0.563 nan 8.190 nan 0.000 0.428 242 L N 6.041 127.125 121.223 -0.232 0.000 2.282 242 L HA 0.636 4.977 4.340 0.003 0.000 0.288 242 L C -0.583 176.272 176.870 -0.025 0.000 1.033 242 L CA 0.194 54.939 54.840 -0.158 0.000 0.807 242 L CB 1.066 42.865 42.059 -0.433 0.000 1.209 242 L HN 0.554 nan 8.230 nan 0.000 0.423 243 I N 6.129 126.760 120.570 0.101 0.000 2.359 243 I HA 0.304 4.476 4.170 0.003 0.000 0.284 243 I C -0.604 175.646 176.117 0.220 0.000 1.018 243 I CA -0.776 60.616 61.300 0.155 0.000 1.173 243 I CB 1.514 39.586 38.000 0.120 0.000 1.326 243 I HN 0.229 nan 8.210 nan 0.000 0.462 244 V N 5.741 125.774 119.914 0.198 0.000 2.498 244 V HA 0.225 4.347 4.120 0.003 0.000 0.279 244 V C -0.363 175.941 176.094 0.350 0.000 1.048 244 V CA -0.328 62.122 62.300 0.250 0.000 0.967 244 V CB 1.062 32.977 31.823 0.153 0.000 0.988 244 V HN 0.631 nan 8.190 nan 0.000 0.473 245 H N 2.664 121.890 119.070 0.260 0.000 2.667 245 H HA 0.669 5.226 4.556 0.003 0.000 0.353 245 H C -0.267 175.174 175.328 0.190 0.000 1.072 245 H CA -0.164 56.013 56.048 0.215 0.000 1.214 245 H CB 1.625 31.535 29.762 0.246 0.000 1.600 245 H HN 0.805 nan 8.280 nan 0.000 0.527 246 S N 4.474 120.330 115.700 0.260 0.000 2.599 246 S HA 0.481 4.952 4.470 0.003 0.000 0.287 246 S C -1.207 173.481 174.600 0.147 0.000 1.105 246 S CA -0.958 57.369 58.200 0.212 0.000 0.899 246 S CB 2.459 65.774 63.200 0.191 0.000 1.100 246 S HN 0.605 nan 8.310 nan 0.000 0.482 247 Q N 0.510 120.364 119.800 0.090 0.000 2.406 247 Q HA 0.498 4.839 4.340 0.003 0.000 0.244 247 Q C 0.043 176.045 176.000 0.002 0.000 0.884 247 Q CA -0.321 55.504 55.803 0.037 0.000 0.813 247 Q CB 1.648 30.413 28.738 0.045 0.000 1.368 247 Q HN 0.980 nan 8.270 nan 0.000 0.439 248 A N 3.139 125.939 122.820 -0.033 0.000 2.167 248 A HA -0.035 4.286 4.320 0.003 0.000 0.214 248 A C 1.191 178.735 177.584 -0.066 0.000 1.151 248 A CA 1.579 53.581 52.037 -0.058 0.000 0.735 248 A CB 0.149 19.088 19.000 -0.102 0.000 0.802 248 A HN 0.624 nan 8.150 nan 0.000 0.467 249 N N -1.811 116.866 118.700 -0.039 0.000 2.266 249 N HA 0.140 4.881 4.740 0.003 0.000 0.217 249 N C 0.163 175.683 175.510 0.016 0.000 1.211 249 N CA 0.038 53.076 53.050 -0.020 0.000 0.881 249 N CB 0.538 39.020 38.487 -0.008 0.000 1.153 249 N HN 0.340 nan 8.380 nan 0.000 0.489 250 R N 0.159 120.666 120.500 0.013 0.000 2.668 250 R HA 0.254 4.595 4.340 0.003 0.000 0.272 250 R C -1.524 174.764 176.300 -0.019 0.000 1.019 250 R CA -0.626 55.487 56.100 0.023 0.000 0.894 250 R CB 0.930 31.261 30.300 0.052 0.000 1.228 250 R HN -0.001 nan 8.270 nan 0.000 0.460 251 D N 1.170 121.555 120.400 -0.024 0.000 2.400 251 D HA 0.120 4.762 4.640 0.003 0.000 0.238 251 D C -0.181 176.031 176.300 -0.148 0.000 1.157 251 D CA 0.789 54.703 54.000 -0.144 0.000 0.889 251 D CB 1.440 42.240 40.800 -0.000 0.000 1.199 251 D HN 0.434 nan 8.370 nan 0.000 0.436 252 T N -0.481 113.889 114.554 -0.308 0.000 2.864 252 T HA 0.575 4.927 4.350 0.003 0.000 0.299 252 T C -1.464 173.053 174.700 -0.305 0.000 1.166 252 T CA -0.998 60.974 62.100 -0.214 0.000 1.007 252 T CB 1.043 69.835 68.868 -0.126 0.000 1.219 252 T HN 0.505 nan 8.240 nan 0.000 0.506 253 R N 2.047 122.424 120.500 -0.206 0.000 2.629 253 R HA 0.413 4.754 4.340 0.003 0.000 0.275 253 R C -3.219 172.835 176.300 -0.410 0.000 1.719 253 R CA -1.799 54.193 56.100 -0.180 0.000 1.472 253 R CB 0.791 31.122 30.300 0.052 0.000 1.237 253 R HN 0.313 nan 8.270 nan 0.000 0.589 254 P HA 0.085 nan 4.420 nan 0.000 0.271 254 P C -1.107 175.409 177.300 -1.306 0.000 1.218 254 P CA 0.030 62.467 63.100 -1.104 0.000 0.780 254 P CB 0.514 31.459 31.700 -1.259 0.000 0.901 255 H N 1.129 119.574 119.070 -1.041 0.000 3.026 255 H HA 0.513 5.070 4.556 0.003 0.000 0.352 255 H C -1.794 173.350 175.328 -0.307 0.000 1.090 255 H CA -0.894 54.758 56.048 -0.660 0.000 1.268 255 H CB 0.815 30.444 29.762 -0.222 0.000 1.816 255 H HN 0.188 nan 8.280 nan 0.000 0.518 256 L N 6.646 127.674 121.223 -0.326 0.000 2.259 256 L HA 0.414 4.755 4.340 0.003 0.000 0.288 256 L C -0.937 175.931 176.870 -0.003 0.000 1.051 256 L CA -0.206 54.668 54.840 0.056 0.000 0.824 256 L CB 0.097 42.169 42.059 0.021 0.000 1.206 256 L HN 0.623 nan 8.230 nan 0.000 0.429 257 I N 6.584 127.369 120.570 0.357 0.000 2.494 257 I HA 0.256 4.428 4.170 0.003 0.000 0.289 257 I C 1.383 177.661 176.117 0.268 0.000 1.106 257 I CA 0.803 62.334 61.300 0.384 0.000 1.369 257 I CB 0.074 38.285 38.000 0.351 0.000 1.410 257 I HN 0.922 nan 8.210 nan 0.000 0.523 258 G N 4.194 113.096 108.800 0.170 0.000 2.194 258 G HA2 -0.165 3.797 3.960 0.003 0.000 0.236 258 G HA3 -0.165 3.797 3.960 0.003 0.000 0.236 258 G C 0.315 175.372 174.900 0.262 0.000 0.987 258 G CA -0.203 44.965 45.100 0.113 0.000 0.635 258 G HN 0.931 nan 8.290 nan 0.000 0.520 259 G N -1.346 107.527 108.800 0.121 0.000 3.262 259 G HA2 0.758 4.719 3.960 0.003 0.000 0.229 259 G HA3 0.758 4.719 3.960 0.003 0.000 0.229 259 G C -0.912 173.617 174.900 -0.619 0.000 1.280 259 G CA -0.231 44.767 45.100 -0.170 0.000 0.951 259 G HN 0.573 nan 8.290 nan 0.000 0.589 260 H N -2.498 116.049 119.070 -0.872 0.000 2.966 260 H HA 0.563 5.121 4.556 0.003 0.000 0.330 260 H C 0.030 175.068 175.328 -0.483 0.000 1.292 260 H CA -0.075 55.710 56.048 -0.438 0.000 1.127 260 H CB 1.710 31.367 29.762 -0.174 0.000 1.863 260 H HN 0.776 nan 8.280 nan 0.000 0.543 261 G N 0.342 109.061 108.800 -0.135 0.000 2.571 261 G HA2 0.139 4.100 3.960 0.003 0.000 0.327 261 G HA3 0.139 4.100 3.960 0.003 0.000 0.327 261 G C -0.152 174.607 174.900 -0.235 0.000 1.008 261 G CA -0.381 44.447 45.100 -0.453 0.000 1.136 261 G HN 0.568 nan 8.290 nan 0.000 0.444 262 D N 1.189 121.560 120.400 -0.048 0.000 2.117 262 D HA -0.058 4.584 4.640 0.003 0.000 0.197 262 D C -0.098 175.804 176.300 -0.663 0.000 0.987 262 D CA 1.550 55.406 54.000 -0.241 0.000 0.829 262 D CB 0.115 40.867 40.800 -0.079 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -0.869 119.317 120.300 -0.190 0.000 2.373 263 Y HA 0.472 5.023 4.550 0.002 0.000 0.336 263 Y C -0.456 175.108 175.900 -0.560 0.000 0.979 263 Y CA -0.927 56.902 58.100 -0.450 0.000 1.080 263 Y CB 2.309 40.396 38.460 -0.622 0.000 1.190 263 Y HN -0.421 nan 8.280 nan 0.000 0.446 264 V N 2.723 122.328 119.914 -0.515 0.000 2.482 264 V HA 0.210 4.331 4.120 0.003 0.000 0.295 264 V C -0.994 174.889 176.094 -0.351 0.000 1.026 264 V CA -1.146 60.875 62.300 -0.465 0.000 0.856 264 V CB 1.464 32.908 31.823 -0.631 0.000 1.001 264 V HN 0.783 nan 8.190 nan 0.000 0.424 265 W N 4.099 125.404 121.300 0.010 0.000 2.072 265 W HA 0.333 4.994 4.660 0.002 0.000 0.413 265 W C 1.083 177.604 176.519 0.003 0.000 0.865 265 W CA -0.255 57.117 57.345 0.045 0.000 1.579 265 W CB 0.609 30.146 29.460 0.128 0.000 1.720 265 W HN 0.820 nan 8.180 nan 0.000 0.301 266 A N 1.724 124.626 122.820 0.136 0.000 1.969 266 A HA -0.183 4.138 4.320 0.003 0.000 0.218 266 A C 2.112 179.780 177.584 0.141 0.000 1.169 266 A CA 2.156 54.287 52.037 0.157 0.000 0.635 266 A CB -0.549 18.553 19.000 0.171 0.000 0.810 266 A HN 0.468 nan 8.150 nan 0.000 0.445 267 T N -4.487 110.132 114.554 0.109 0.000 3.113 267 T HA 0.353 4.705 4.350 0.003 0.000 0.256 267 T C 1.480 176.154 174.700 -0.044 0.000 1.131 267 T CA 1.172 63.301 62.100 0.048 0.000 1.074 267 T CB -0.130 68.761 68.868 0.040 0.000 0.944 267 T HN 1.675 nan 8.240 nan 0.000 0.516 268 G N 1.320 110.101 108.800 -0.031 0.000 2.179 268 G HA2 -0.211 3.751 3.960 0.003 0.000 0.260 268 G HA3 -0.211 3.751 3.960 0.003 0.000 0.260 268 G C -0.076 174.489 174.900 -0.558 0.000 0.977 268 G CA 0.133 45.095 45.100 -0.231 0.000 0.641 268 G HN 0.617 nan 8.290 nan 0.000 0.533 269 K N 0.017 120.208 120.400 -0.348 0.000 2.265 269 K HA 0.572 4.893 4.320 0.003 0.000 0.267 269 K C 0.630 177.132 176.600 -0.163 0.000 0.994 269 K CA -1.108 54.940 56.287 -0.398 0.000 0.860 269 K CB 0.846 33.224 32.500 -0.202 0.000 1.099 269 K HN 0.143 nan 8.250 nan 0.000 0.448 270 F N 0.657 120.534 119.950 -0.122 0.000 2.502 270 F HA -0.075 4.454 4.527 0.003 0.000 0.298 270 F C 1.421 177.259 175.800 0.065 0.000 1.111 270 F CA 0.226 58.129 58.000 -0.162 0.000 1.445 270 F CB 0.191 38.997 39.000 -0.323 0.000 1.081 270 F HN 0.419 nan 8.300 nan 0.000 0.558 271 N N -0.386 118.433 118.700 0.199 0.000 2.467 271 N HA -0.014 4.728 4.740 0.003 0.000 0.184 271 N C 0.160 175.763 175.510 0.156 0.000 1.106 271 N CA 0.534 53.678 53.050 0.156 0.000 0.892 271 N CB -0.143 38.405 38.487 0.101 0.000 0.969 271 N HN -0.005 nan 8.380 nan 0.000 0.454 272 T N 3.308 117.973 114.554 0.185 0.000 2.728 272 T HA 0.287 4.639 4.350 0.003 0.000 0.296 272 T C -2.462 172.379 174.700 0.236 0.000 0.940 272 T CA -1.268 60.932 62.100 0.167 0.000 1.013 272 T CB 1.705 70.651 68.868 0.131 0.000 0.912 272 T HN -0.025 nan 8.240 nan 0.000 0.484 273 P HA 0.143 nan 4.420 nan 0.000 0.266 273 P C -2.338 174.961 177.300 -0.001 0.000 1.195 273 P CA -1.143 62.023 63.100 0.110 0.000 0.768 273 P CB -0.295 31.439 31.700 0.057 0.000 0.838 274 P HA 0.112 nan 4.420 nan 0.000 0.275 274 P C -0.515 176.631 177.300 -0.257 0.000 1.228 274 P CA 0.010 62.808 63.100 -0.503 0.000 0.786 274 P CB 0.689 31.690 31.700 -1.164 0.000 0.927 275 D N 0.310 120.577 120.400 -0.221 0.000 2.368 275 D HA 0.235 4.876 4.640 0.003 0.000 0.240 275 D C 0.221 176.384 176.300 -0.228 0.000 1.169 275 D CA 0.154 54.058 54.000 -0.160 0.000 0.906 275 D CB 0.728 41.467 40.800 -0.101 0.000 1.187 275 D HN 0.198 nan 8.370 nan 0.000 0.435 276 V N -2.490 117.306 119.914 -0.196 0.000 2.962 276 V HA 0.448 4.570 4.120 0.003 0.000 0.313 276 V C -0.514 175.455 176.094 -0.207 0.000 1.099 276 V CA -0.963 61.166 62.300 -0.285 0.000 0.971 276 V CB 2.113 33.754 31.823 -0.304 0.000 1.028 276 V HN 0.511 nan 8.190 nan 0.000 0.430 277 D N 0.289 120.545 120.400 -0.240 0.000 2.870 277 D HA -0.134 4.508 4.640 0.003 0.000 0.228 277 D C 0.178 176.486 176.300 0.013 0.000 1.147 277 D CA 1.014 54.938 54.000 -0.127 0.000 0.757 277 D CB -0.681 40.046 40.800 -0.121 0.000 1.091 277 D HN 0.807 nan 8.370 nan 0.000 0.429 278 Q N 0.183 119.980 119.800 -0.005 0.000 2.314 278 Q HA 0.124 4.465 4.340 0.003 0.000 0.258 278 Q C 1.778 177.902 176.000 0.207 0.000 0.954 278 Q CA 0.207 56.070 55.803 0.101 0.000 0.890 278 Q CB 1.042 29.822 28.738 0.070 0.000 1.210 278 Q HN 0.597 nan 8.270 nan 0.000 0.410 279 E N 0.989 121.298 120.200 0.182 0.000 2.057 279 E HA 0.017 4.369 4.350 0.003 0.000 0.190 279 E C -0.314 176.371 176.600 0.141 0.000 0.969 279 E CA 0.625 57.074 56.400 0.081 0.000 0.812 279 E CB 0.361 30.109 29.700 0.081 0.000 0.777 279 E HN 0.362 nan 8.360 nan 0.000 0.455 280 T N 0.988 115.671 114.554 0.215 0.000 2.991 280 T HA 0.399 4.750 4.350 0.003 0.000 0.303 280 T C -1.512 173.327 174.700 0.232 0.000 1.015 280 T CA -0.857 61.284 62.100 0.067 0.000 1.007 280 T CB 0.893 69.749 68.868 -0.020 0.000 1.034 280 T HN 0.375 nan 8.240 nan 0.000 0.446 281 W N 2.220 123.543 121.300 0.038 0.000 2.703 281 W HA 0.882 5.543 4.660 0.003 0.000 0.359 281 W C -1.332 175.262 176.519 0.124 0.000 1.168 281 W CA -1.454 55.932 57.345 0.068 0.000 1.177 281 W CB 0.689 30.174 29.460 0.043 0.000 1.434 281 W HN 0.515 nan 8.180 nan 0.000 0.618 282 F N 2.026 122.092 119.950 0.193 0.000 2.539 282 F HA 0.630 5.159 4.527 0.003 0.000 0.318 282 F C -1.227 174.633 175.800 0.099 0.000 1.135 282 F CA -1.686 56.353 58.000 0.066 0.000 0.915 282 F CB 1.034 40.064 39.000 0.049 0.000 1.176 282 F HN 0.261 nan 8.300 nan 0.000 0.440 283 I N 8.412 128.639 120.570 -0.572 0.000 2.410 283 I HA 0.352 4.524 4.170 0.003 0.000 0.286 283 I C -2.335 173.405 176.117 -0.627 0.000 1.009 283 I CA -2.101 58.979 61.300 -0.368 0.000 1.111 283 I CB 2.020 39.931 38.000 -0.148 0.000 1.262 283 I HN 0.368 nan 8.210 nan 0.000 0.443 284 P HA 0.101 nan 4.420 nan 0.000 0.274 284 P C 0.195 177.430 177.300 -0.108 0.000 1.231 284 P CA -0.103 62.854 63.100 -0.238 0.000 0.790 284 P CB 0.739 32.458 31.700 0.032 0.000 0.951 285 G N 0.458 109.224 108.800 -0.057 0.000 2.321 285 G HA2 0.279 4.240 3.960 0.003 0.000 0.237 285 G HA3 0.279 4.240 3.960 0.003 0.000 0.237 285 G C 1.017 175.945 174.900 0.047 0.000 1.282 285 G CA 0.367 45.465 45.100 -0.003 0.000 0.886 285 G HN 0.907 nan 8.290 nan 0.000 0.528 286 G N -0.238 108.604 108.800 0.070 0.000 2.131 286 G HA2 0.282 4.244 3.960 0.003 0.000 0.223 286 G HA3 0.282 4.244 3.960 0.003 0.000 0.223 286 G C 0.313 175.349 174.900 0.227 0.000 0.990 286 G CA 0.705 45.918 45.100 0.188 0.000 0.671 286 G HN 2.126 nan 8.290 nan 0.000 0.521 287 A N -1.283 121.602 122.820 0.109 0.000 2.593 287 A HA 1.110 5.432 4.320 0.003 0.000 0.290 287 A C -0.105 177.509 177.584 0.049 0.000 1.126 287 A CA 0.239 52.331 52.037 0.092 0.000 0.695 287 A CB 1.215 20.249 19.000 0.056 0.000 1.290 287 A HN 2.081 nan 8.150 nan 0.000 0.414 288 A N -0.532 122.301 122.820 0.020 0.000 2.356 288 A HA 0.940 5.262 4.320 0.003 0.000 0.323 288 A C 0.167 177.764 177.584 0.023 0.000 1.119 288 A CA -0.076 51.984 52.037 0.038 0.000 0.790 288 A CB 1.497 20.497 19.000 0.000 0.000 1.273 288 A HN 2.207 nan 8.150 nan 0.000 0.452 289 G N -1.197 107.676 108.800 0.122 0.000 2.733 289 G HA2 0.828 4.789 3.960 0.003 0.000 0.288 289 G HA3 0.828 4.789 3.960 0.003 0.000 0.288 289 G C -0.929 174.113 174.900 0.237 0.000 1.373 289 G CA -0.083 45.114 45.100 0.161 0.000 0.895 289 G HN 1.815 nan 8.290 nan 0.000 0.479 290 A N -1.117 121.879 122.820 0.293 0.000 2.488 290 A HA 0.925 5.247 4.320 0.003 0.000 0.298 290 A C -0.484 177.322 177.584 0.370 0.000 1.044 290 A CA 0.025 52.278 52.037 0.360 0.000 0.693 290 A CB 1.587 20.817 19.000 0.384 0.000 1.272 290 A HN 2.169 nan 8.150 nan 0.000 0.402 291 A N 1.118 124.092 122.820 0.256 0.000 2.371 291 A HA 0.804 5.125 4.320 0.003 0.000 0.311 291 A C -1.368 176.358 177.584 0.236 0.000 1.068 291 A CA -0.403 51.653 52.037 0.032 0.000 0.744 291 A CB 0.885 19.673 19.000 -0.354 0.000 1.239 291 A HN 1.490 nan 8.150 nan 0.000 0.435 292 F N 2.303 122.317 119.950 0.106 0.000 2.444 292 F HA 0.692 5.221 4.527 0.002 0.000 0.342 292 F C -1.264 174.631 175.800 0.158 0.000 1.121 292 F CA -0.620 57.498 58.000 0.198 0.000 0.997 292 F CB 1.407 40.604 39.000 0.328 0.000 1.130 292 F HN 0.599 nan 8.300 nan 0.000 0.454 293 Y N 3.431 123.629 120.300 -0.170 0.000 2.504 293 Y HA 0.472 5.024 4.550 0.003 0.000 0.344 293 Y C -1.040 174.674 175.900 -0.309 0.000 1.023 293 Y CA -1.083 56.886 58.100 -0.218 0.000 1.020 293 Y CB 2.041 40.237 38.460 -0.439 0.000 1.282 293 Y HN 0.525 nan 8.280 nan 0.000 0.454 294 T N 6.996 121.104 114.554 -0.743 0.000 2.753 294 T HA 0.369 4.720 4.350 0.003 0.000 0.297 294 T C -0.632 173.436 174.700 -1.053 0.000 0.981 294 T CA -0.226 61.503 62.100 -0.619 0.000 0.956 294 T CB -0.397 68.317 68.868 -0.257 0.000 0.936 294 T HN 0.360 nan 8.240 nan 0.000 0.463 295 F N 2.693 122.277 119.950 -0.610 0.000 2.529 295 F HA 0.132 4.660 4.527 0.003 0.000 0.365 295 F C 1.787 177.447 175.800 -0.233 0.000 1.102 295 F CA 0.181 57.940 58.000 -0.403 0.000 1.271 295 F CB 0.822 39.705 39.000 -0.196 0.000 1.120 295 F HN 0.470 nan 8.300 nan 0.000 0.579 296 Q N 1.415 121.238 119.800 0.038 0.000 2.211 296 Q HA 0.174 4.516 4.340 0.003 0.000 0.242 296 Q C -0.329 175.694 176.000 0.037 0.000 0.825 296 Q CA 0.284 56.093 55.803 0.010 0.000 0.951 296 Q CB 1.197 29.904 28.738 -0.051 0.000 1.130 296 Q HN 0.613 nan 8.270 nan 0.000 0.496 297 Q N 0.966 120.881 119.800 0.190 0.000 2.359 297 Q HA 0.467 4.809 4.340 0.003 0.000 0.274 297 Q C -2.518 173.699 176.000 0.361 0.000 1.074 297 Q CA -1.761 54.111 55.803 0.116 0.000 0.810 297 Q CB 3.020 31.735 28.738 -0.037 0.000 1.342 297 Q HN -0.020 nan 8.270 nan 0.000 0.427 298 P HA 0.562 nan 4.420 nan 0.000 0.279 298 P C 0.000 177.534 177.300 0.390 0.000 1.276 298 P CA 0.233 63.539 63.100 0.343 0.000 0.801 298 P CB 1.133 33.000 31.700 0.278 0.000 1.127 299 G N -0.536 108.445 108.800 0.301 0.000 2.373 299 G HA2 -0.004 3.958 3.960 0.003 0.000 0.634 299 G HA3 -0.004 3.958 3.960 0.003 0.000 0.634 299 G C -1.307 173.729 174.900 0.226 0.000 1.267 299 G CA -0.793 44.429 45.100 0.204 0.000 1.008 299 G HN 0.450 nan 8.290 nan 0.000 0.497 300 I N 0.754 121.388 120.570 0.108 0.000 2.395 300 I HA 0.484 4.656 4.170 0.003 0.000 0.289 300 I C -0.179 175.994 176.117 0.093 0.000 1.023 300 I CA -0.557 60.813 61.300 0.116 0.000 1.350 300 I CB 0.353 38.335 38.000 -0.030 0.000 1.409 300 I HN 0.410 nan 8.210 nan 0.000 0.507 301 Y N 3.486 123.890 120.300 0.174 0.000 2.509 301 Y HA 0.679 5.230 4.550 0.002 0.000 0.341 301 Y C 0.446 176.508 175.900 0.270 0.000 1.038 301 Y CA -0.968 57.286 58.100 0.256 0.000 1.089 301 Y CB 1.789 40.480 38.460 0.385 0.000 1.241 301 Y HN 0.636 nan 8.280 nan 0.000 0.468 302 A N 1.922 125.013 122.820 0.452 0.000 2.325 302 A HA 0.646 4.968 4.320 0.003 0.000 0.333 302 A C -2.127 175.798 177.584 0.568 0.000 1.155 302 A CA -0.601 51.750 52.037 0.523 0.000 0.814 302 A CB 0.591 19.869 19.000 0.462 0.000 1.206 302 A HN 0.703 nan 8.150 nan 0.000 0.482 303 Y N 2.162 122.709 120.300 0.411 0.000 2.326 303 Y HA 0.532 5.084 4.550 0.003 0.000 0.329 303 Y C -0.526 175.553 175.900 0.298 0.000 0.973 303 Y CA -0.719 57.581 58.100 0.334 0.000 1.162 303 Y CB 1.714 40.411 38.460 0.395 0.000 1.147 303 Y HN 0.903 nan 8.280 nan 0.000 0.456 304 V N 3.023 122.817 119.914 -0.200 0.000 3.078 304 V HA 0.571 4.692 4.120 0.003 0.000 0.311 304 V C -0.990 174.980 176.094 -0.208 0.000 1.138 304 V CA -1.178 61.046 62.300 -0.127 0.000 1.007 304 V CB 1.978 33.644 31.823 -0.261 0.000 1.045 304 V HN 0.832 nan 8.190 nan 0.000 0.432 305 N N 1.661 120.308 118.700 -0.088 0.000 2.420 305 N HA 0.106 4.847 4.740 0.003 0.000 0.262 305 N C 0.332 175.745 175.510 -0.162 0.000 1.144 305 N CA 0.149 53.120 53.050 -0.132 0.000 0.952 305 N CB 0.253 38.687 38.487 -0.088 0.000 1.081 305 N HN 0.959 nan 8.380 nan 0.000 0.480 306 H N 3.218 122.167 119.070 -0.202 0.000 2.607 306 H HA 0.049 4.607 4.556 0.003 0.000 0.288 306 H C -0.308 174.952 175.328 -0.113 0.000 1.058 306 H CA -0.008 55.933 56.048 -0.177 0.000 1.178 306 H CB -0.150 29.478 29.762 -0.224 0.000 1.340 306 H HN 0.522 nan 8.280 nan 0.000 0.591 307 N N 1.519 120.219 118.700 -0.001 0.000 2.415 307 N HA -0.021 4.721 4.740 0.003 0.000 0.250 307 N C 1.089 176.545 175.510 -0.091 0.000 1.127 307 N CA -0.137 52.904 53.050 -0.014 0.000 0.945 307 N CB 0.386 38.865 38.487 -0.013 0.000 1.196 307 N HN 0.366 nan 8.380 nan 0.000 0.499 308 L N 3.786 124.960 121.223 -0.082 0.000 2.275 308 L HA -0.078 4.264 4.340 0.003 0.000 0.215 308 L C 1.917 178.790 176.870 0.004 0.000 1.119 308 L CA 0.667 55.465 54.840 -0.070 0.000 0.790 308 L CB -0.101 41.946 42.059 -0.019 0.000 0.919 308 L HN 0.569 nan 8.230 nan 0.000 0.443 309 I N -0.178 120.382 120.570 -0.017 0.000 2.202 309 I HA -0.254 3.918 4.170 0.003 0.000 0.242 309 I C 2.412 178.486 176.117 -0.072 0.000 1.091 309 I CA 1.331 62.620 61.300 -0.019 0.000 1.368 309 I CB -0.325 37.663 38.000 -0.020 0.000 1.058 309 I HN 0.246 nan 8.210 nan 0.000 0.410 310 E N 1.151 121.288 120.200 -0.105 0.000 2.085 310 E HA -0.243 4.109 4.350 0.003 0.000 0.194 310 E C 2.347 178.794 176.600 -0.256 0.000 0.994 310 E CA 1.427 57.732 56.400 -0.158 0.000 0.801 310 E CB -0.247 29.369 29.700 -0.140 0.000 0.743 310 E HN 0.547 nan 8.360 nan 0.000 0.453 311 A N 0.452 123.071 122.820 -0.336 0.000 1.873 311 A HA -0.106 4.216 4.320 0.003 0.000 0.215 311 A C 1.733 178.930 177.584 -0.645 0.000 1.186 311 A CA 1.210 52.878 52.037 -0.616 0.000 0.616 311 A CB -0.433 18.030 19.000 -0.895 0.000 0.823 311 A HN 0.227 nan 8.150 nan 0.000 0.442 312 F N -1.560 118.313 119.950 -0.128 0.000 2.720 312 F HA 0.201 4.729 4.527 0.002 0.000 0.301 312 F C 2.207 177.955 175.800 -0.088 0.000 1.103 312 F CA 0.080 58.022 58.000 -0.097 0.000 1.291 312 F CB 0.612 39.562 39.000 -0.084 0.000 1.086 312 F HN 0.106 nan 8.300 nan 0.000 0.592 313 E N 0.078 120.298 120.200 0.033 0.000 2.244 313 E HA 0.199 4.551 4.350 0.003 0.000 0.196 313 E C 1.941 178.493 176.600 -0.079 0.000 0.939 313 E CA 0.656 57.047 56.400 -0.015 0.000 0.884 313 E CB 0.342 30.031 29.700 -0.019 0.000 0.850 313 E HN 0.369 nan 8.360 nan 0.000 0.481 314 L N -0.970 120.178 121.223 -0.125 0.000 2.590 314 L HA 0.320 4.661 4.340 0.003 0.000 0.227 314 L C 1.285 178.050 176.870 -0.174 0.000 1.099 314 L CA 0.606 55.346 54.840 -0.166 0.000 0.872 314 L CB 0.594 42.555 42.059 -0.162 0.000 1.088 314 L HN 0.238 nan 8.230 nan 0.000 0.479 315 G N 0.128 108.800 108.800 -0.214 0.000 2.227 315 G HA2 -0.160 3.801 3.960 0.003 0.000 0.168 315 G HA3 -0.160 3.801 3.960 0.003 0.000 0.168 315 G C 0.417 175.044 174.900 -0.456 0.000 1.006 315 G CA -0.145 44.807 45.100 -0.247 0.000 0.684 315 G HN 0.275 nan 8.290 nan 0.000 0.489 316 A N 0.288 122.755 122.820 -0.589 0.000 3.168 316 A HA 0.858 5.180 4.320 0.003 0.000 0.260 316 A C 0.644 177.672 177.584 -0.926 0.000 1.598 316 A CA 1.074 52.485 52.037 -1.044 0.000 1.285 316 A CB -0.614 17.941 19.000 -0.742 0.000 1.149 316 A HN 1.998 nan 8.150 nan 0.000 0.630 317 A N 0.404 122.823 122.820 -0.669 0.000 2.427 317 A HA 0.819 5.141 4.320 0.003 0.000 0.298 317 A C -0.187 177.439 177.584 0.070 0.000 1.036 317 A CA 0.179 52.089 52.037 -0.213 0.000 0.701 317 A CB 1.071 19.847 19.000 -0.372 0.000 1.250 317 A HN 1.634 nan 8.150 nan 0.000 0.412 318 A N 1.659 124.692 122.820 0.355 0.000 2.387 318 A HA 0.900 5.222 4.320 0.003 0.000 0.303 318 A C -0.615 177.144 177.584 0.291 0.000 1.145 318 A CA -0.546 51.622 52.037 0.218 0.000 0.801 318 A CB 0.929 20.064 19.000 0.225 0.000 1.342 318 A HN 0.957 nan 8.150 nan 0.000 0.440 319 H N -1.191 117.913 119.070 0.057 0.000 2.679 319 H HA 0.576 5.133 4.556 0.003 0.000 0.367 319 H C -1.701 173.571 175.328 -0.092 0.000 1.162 319 H CA -0.435 55.677 56.048 0.106 0.000 1.181 319 H CB 1.943 31.762 29.762 0.095 0.000 1.693 319 H HN 0.517 nan 8.280 nan 0.000 0.538 320 F N 1.282 121.370 119.950 0.230 0.000 2.495 320 F HA 0.347 4.875 4.527 0.002 0.000 0.327 320 F C 0.007 175.873 175.800 0.111 0.000 1.103 320 F CA -0.798 57.244 58.000 0.070 0.000 0.949 320 F CB 1.634 40.624 39.000 -0.017 0.000 1.142 320 F HN 0.190 nan 8.300 nan 0.000 0.457 321 K N 3.111 123.623 120.400 0.188 0.000 2.293 321 K HA 0.625 4.947 4.320 0.003 0.000 0.267 321 K C -1.363 175.292 176.600 0.092 0.000 1.010 321 K CA -0.618 55.759 56.287 0.150 0.000 0.875 321 K CB 1.967 34.527 32.500 0.101 0.000 1.106 321 K HN 0.323 nan 8.250 nan 0.000 0.450 322 V N 2.869 122.850 119.914 0.111 0.000 2.444 322 V HA 0.237 4.358 4.120 0.003 0.000 0.294 322 V C 0.313 176.458 176.094 0.084 0.000 1.022 322 V CA -0.902 61.404 62.300 0.009 0.000 0.850 322 V CB 1.560 33.348 31.823 -0.059 0.000 0.992 322 V HN 0.895 nan 8.190 nan 0.000 0.426 323 T N 1.397 115.981 114.554 0.050 0.000 2.902 323 T HA 0.901 5.252 4.350 0.003 0.000 0.280 323 T C 0.345 175.095 174.700 0.084 0.000 0.992 323 T CA 0.217 62.361 62.100 0.074 0.000 1.015 323 T CB 1.752 70.654 68.868 0.056 0.000 1.044 323 T HN 1.803 nan 8.240 nan 0.000 0.520 324 G N 0.109 108.967 108.800 0.095 0.000 2.316 324 G HA2 0.130 4.092 3.960 0.003 0.000 0.349 324 G HA3 0.130 4.092 3.960 0.003 0.000 0.349 324 G C -1.329 173.646 174.900 0.124 0.000 1.274 324 G CA -0.668 44.488 45.100 0.094 0.000 1.018 324 G HN 1.002 nan 8.290 nan 0.000 0.486 325 E N 0.027 120.294 120.200 0.112 0.000 2.227 325 E HA 0.346 4.698 4.350 0.003 0.000 0.282 325 E C 0.072 176.774 176.600 0.170 0.000 1.015 325 E CA -0.906 55.575 56.400 0.136 0.000 0.823 325 E CB 0.705 30.460 29.700 0.091 0.000 1.081 325 E HN 0.566 nan 8.360 nan 0.000 0.396 326 W N 5.151 126.484 121.300 0.054 0.000 2.193 326 W HA 0.048 4.709 4.660 0.002 0.000 0.338 326 W C -0.531 176.019 176.519 0.052 0.000 1.310 326 W CA -0.020 57.360 57.345 0.057 0.000 1.243 326 W CB 0.772 30.259 29.460 0.046 0.000 1.165 326 W HN 0.504 nan 8.180 nan 0.000 0.566 327 N N 4.457 122.722 118.700 -0.726 0.000 2.558 327 N HA 0.034 4.775 4.740 0.003 0.000 0.242 327 N C 0.287 175.527 175.510 -0.450 0.000 0.979 327 N CA -0.096 52.696 53.050 -0.430 0.000 0.931 327 N CB 0.534 38.813 38.487 -0.346 0.000 1.122 327 N HN 0.374 nan 8.380 nan 0.000 0.508 328 D N 1.453 121.831 120.400 -0.036 0.000 2.312 328 D HA -0.137 4.504 4.640 0.003 0.000 0.211 328 D C 0.801 177.139 176.300 0.064 0.000 0.964 328 D CA 0.624 54.719 54.000 0.158 0.000 0.877 328 D CB 0.466 41.408 40.800 0.236 0.000 0.924 328 D HN 0.624 nan 8.370 nan 0.000 0.515 329 D N 0.944 121.342 120.400 -0.003 0.000 2.097 329 D HA -0.111 4.530 4.640 0.003 0.000 0.195 329 D C 2.307 178.594 176.300 -0.022 0.000 0.989 329 D CA 0.732 54.728 54.000 -0.007 0.000 0.827 329 D CB -0.171 40.616 40.800 -0.021 0.000 0.966 329 D HN 0.150 nan 8.370 nan 0.000 0.456 330 L N -1.162 120.012 121.223 -0.082 0.000 2.046 330 L HA 0.011 4.353 4.340 0.003 0.000 0.208 330 L C 1.308 178.162 176.870 -0.028 0.000 1.077 330 L CA 0.607 55.398 54.840 -0.082 0.000 0.747 330 L CB -0.117 41.847 42.059 -0.158 0.000 0.896 330 L HN 0.193 nan 8.230 nan 0.000 0.432 331 M N -1.414 118.184 119.600 -0.004 0.000 2.365 331 M HA 0.306 4.787 4.480 0.003 0.000 0.288 331 M C -1.436 175.088 176.300 0.374 0.000 1.152 331 M CA -0.127 55.277 55.300 0.173 0.000 0.948 331 M CB 2.365 35.109 32.600 0.239 0.000 1.729 331 M HN -0.248 nan 8.290 nan 0.000 0.487 332 T N 1.429 116.153 114.554 0.283 0.000 2.923 332 T HA 0.401 4.753 4.350 0.003 0.000 0.311 332 T C -1.489 173.298 174.700 0.144 0.000 1.183 332 T CA -0.370 61.890 62.100 0.267 0.000 1.020 332 T CB 1.902 70.895 68.868 0.207 0.000 1.165 332 T HN 0.661 nan 8.240 nan 0.000 0.482 333 S N 3.122 118.869 115.700 0.079 0.000 2.411 333 S HA 0.281 4.753 4.470 0.003 0.000 0.304 333 S C 1.428 176.045 174.600 0.028 0.000 1.098 333 S CA -0.648 57.570 58.200 0.030 0.000 1.068 333 S CB -0.151 63.035 63.200 -0.023 0.000 1.032 333 S HN 0.538 nan 8.310 nan 0.000 0.511 334 V N 5.125 125.060 119.914 0.035 0.000 2.358 334 V HA 0.060 4.182 4.120 0.003 0.000 0.246 334 V C 0.687 176.790 176.094 0.015 0.000 1.047 334 V CA 1.120 63.437 62.300 0.028 0.000 1.035 334 V CB -0.418 31.423 31.823 0.030 0.000 0.658 334 V HN 0.733 nan 8.190 nan 0.000 0.452 335 L N 0.203 121.431 121.223 0.010 0.000 2.446 335 L HA 0.763 5.105 4.340 0.003 0.000 0.268 335 L C -0.038 176.829 176.870 -0.005 0.000 0.975 335 L CA -0.516 54.325 54.840 0.002 0.000 0.848 335 L CB 0.982 43.043 42.059 0.003 0.000 1.225 335 L HN 0.044 nan 8.230 nan 0.000 0.410 336 A N 5.736 128.548 122.820 -0.013 0.000 2.425 336 A HA 0.576 4.898 4.320 0.003 0.000 0.242 336 A C -2.199 175.374 177.584 -0.018 0.000 1.077 336 A CA -0.870 51.154 52.037 -0.022 0.000 0.781 336 A CB -0.771 18.210 19.000 -0.031 0.000 1.020 336 A HN 0.668 nan 8.150 nan 0.000 0.494 337 P HA 0.087 nan 4.420 nan 0.000 0.259 337 P C -0.353 176.937 177.300 -0.016 0.000 1.163 337 P CA 1.005 64.095 63.100 -0.017 0.000 0.760 337 P CB 0.256 31.943 31.700 -0.022 0.000 0.762 338 S N 1.173 116.865 115.700 -0.012 0.000 2.567 338 S HA 0.671 5.143 4.470 0.003 0.000 0.270 338 S C 0.138 174.733 174.600 -0.009 0.000 1.152 338 S CA -0.701 57.492 58.200 -0.011 0.000 0.835 338 S CB 0.920 64.114 63.200 -0.010 0.000 1.115 338 S HN 0.516 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925