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 1l9o_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLAGGHGDY 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 0.000 177.603 177.584 0.031 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.063 19.000 0.105 0.000 0.831 5 T N -0.424 114.133 114.554 0.005 0.000 2.902 5 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 5 T C 1.507 176.185 174.700 -0.036 0.000 0.992 5 T CA 0.331 62.426 62.100 -0.009 0.000 1.015 5 T CB 1.413 70.275 68.868 -0.010 0.000 1.044 5 T HN 2.064 nan 8.240 nan 0.000 0.520 6 A N 1.243 124.040 122.820 -0.038 0.000 1.917 6 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 6 A C 2.627 180.170 177.584 -0.068 0.000 1.182 6 A CA 2.216 54.218 52.037 -0.059 0.000 0.633 6 A CB -1.599 17.376 19.000 -0.042 0.000 0.819 6 A HN 1.291 nan 8.150 nan 0.000 0.448 7 A N -0.589 122.202 122.820 -0.048 0.000 1.898 7 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 7 A C 1.924 179.476 177.584 -0.054 0.000 1.181 7 A CA 1.649 53.658 52.037 -0.046 0.000 0.620 7 A CB -0.492 18.489 19.000 -0.031 0.000 0.819 7 A HN 0.640 nan 8.150 nan 0.000 0.442 8 E N -0.320 119.851 120.200 -0.049 0.000 2.077 8 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 8 E C 1.830 178.380 176.600 -0.084 0.000 0.989 8 E CA 1.256 57.628 56.400 -0.046 0.000 0.800 8 E CB -0.265 29.422 29.700 -0.022 0.000 0.746 8 E HN 0.708 nan 8.360 nan 0.000 0.452 9 I N 0.901 121.388 120.570 -0.140 0.000 2.252 9 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 9 I C 2.445 178.435 176.117 -0.211 0.000 1.102 9 I CA 0.861 61.998 61.300 -0.271 0.000 1.385 9 I CB -0.244 37.496 38.000 -0.433 0.000 1.064 9 I HN 0.080 nan 8.210 nan 0.000 0.414 10 A N 0.623 123.355 122.820 -0.146 0.000 2.019 10 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 10 A C 2.412 179.944 177.584 -0.086 0.000 1.164 10 A CA 1.632 53.603 52.037 -0.111 0.000 0.644 10 A CB -0.578 18.372 19.000 -0.082 0.000 0.805 10 A HN 0.435 nan 8.150 nan 0.000 0.449 11 A N -0.724 122.051 122.820 -0.076 0.000 2.123 11 A HA 0.384 4.704 4.320 -0.000 0.000 0.214 11 A C 0.972 178.525 177.584 -0.052 0.000 1.152 11 A CA -0.134 51.870 52.037 -0.055 0.000 0.728 11 A CB -0.326 18.649 19.000 -0.042 0.000 0.814 11 A HN 0.438 nan 8.150 nan 0.000 0.464 12 L N 1.531 122.714 121.223 -0.067 0.000 2.467 12 L HA 0.179 4.519 4.340 -0.000 0.000 0.270 12 L C -1.790 175.051 176.870 -0.049 0.000 1.205 12 L CA -1.642 53.168 54.840 -0.049 0.000 0.828 12 L CB 0.165 42.192 42.059 -0.053 0.000 1.101 12 L HN 0.179 nan 8.230 nan 0.000 0.479 13 P HA 0.168 nan 4.420 nan 0.000 0.272 13 P C -1.153 176.120 177.300 -0.046 0.000 1.223 13 P CA -0.323 62.754 63.100 -0.038 0.000 0.784 13 P CB 0.751 32.433 31.700 -0.030 0.000 0.923 14 R N 1.560 122.026 120.500 -0.056 0.000 2.664 14 R HA 0.395 4.735 4.340 -0.000 0.000 0.286 14 R C 0.029 176.281 176.300 -0.079 0.000 0.967 14 R CA -0.679 55.378 56.100 -0.072 0.000 0.933 14 R CB 1.898 32.153 30.300 -0.076 0.000 1.146 14 R HN 0.596 nan 8.270 nan 0.000 0.468 15 Q N 0.748 120.483 119.800 -0.108 0.000 2.269 15 Q HA 0.375 4.715 4.340 -0.000 0.000 0.263 15 Q C -1.220 174.658 176.000 -0.203 0.000 0.983 15 Q CA -1.137 54.592 55.803 -0.124 0.000 0.777 15 Q CB 2.045 30.724 28.738 -0.099 0.000 1.273 15 Q HN 0.194 nan 8.270 nan 0.000 0.440 16 K N 2.396 122.687 120.400 -0.182 0.000 2.258 16 K HA 0.420 4.740 4.320 -0.000 0.000 0.284 16 K C -1.369 175.073 176.600 -0.263 0.000 1.051 16 K CA -0.359 55.792 56.287 -0.226 0.000 0.923 16 K CB 1.240 33.656 32.500 -0.139 0.000 1.046 16 K HN 0.559 nan 8.250 nan 0.000 0.474 17 V N 3.966 123.627 119.914 -0.422 0.000 2.513 17 V HA 0.328 4.448 4.120 -0.000 0.000 0.299 17 V C -0.490 175.473 176.094 -0.219 0.000 1.035 17 V CA -0.910 61.151 62.300 -0.399 0.000 0.889 17 V CB 1.615 32.994 31.823 -0.739 0.000 0.988 17 V HN 0.745 nan 8.190 nan 0.000 0.440 18 E N 3.315 123.452 120.200 -0.105 0.000 2.167 18 E HA 0.498 4.848 4.350 -0.000 0.000 0.284 18 E C -0.628 176.011 176.600 0.065 0.000 1.016 18 E CA -0.118 56.282 56.400 -0.001 0.000 0.817 18 E CB 1.132 30.843 29.700 0.019 0.000 1.080 18 E HN 0.491 nan 8.360 nan 0.000 0.397 19 L N 2.947 124.249 121.223 0.131 0.000 2.436 19 L HA 0.385 4.725 4.340 -0.000 0.000 0.265 19 L C 0.020 177.010 176.870 0.200 0.000 1.168 19 L CA -0.610 54.356 54.840 0.211 0.000 0.815 19 L CB 0.552 42.742 42.059 0.218 0.000 1.109 19 L HN 0.338 nan 8.230 nan 0.000 0.462 20 V N -2.212 117.852 119.914 0.249 0.000 2.960 20 V HA 0.536 4.656 4.120 -0.000 0.000 0.315 20 V C -0.772 175.467 176.094 0.241 0.000 1.087 20 V CA -1.092 61.341 62.300 0.221 0.000 0.982 20 V CB 1.973 33.934 31.823 0.230 0.000 1.039 20 V HN 0.529 nan 8.190 nan 0.000 0.437 21 D N 2.754 123.293 120.400 0.232 0.000 2.345 21 D HA 0.420 5.060 4.640 -0.000 0.000 0.247 21 D C -2.493 173.967 176.300 0.267 0.000 1.108 21 D CA -1.159 52.978 54.000 0.227 0.000 0.894 21 D CB 1.206 42.119 40.800 0.189 0.000 1.203 21 D HN 0.492 nan 8.370 nan 0.000 0.430 22 P HA 0.061 nan 4.420 nan 0.000 0.270 22 P C -1.790 175.481 177.300 -0.048 0.000 1.223 22 P CA -0.841 62.302 63.100 0.071 0.000 0.785 22 P CB 0.202 31.885 31.700 -0.029 0.000 0.923 23 P HA 0.016 nan 4.420 nan 0.000 0.245 23 P C -0.272 176.901 177.300 -0.211 0.000 1.212 23 P CA 0.436 63.350 63.100 -0.311 0.000 0.774 23 P CB 0.046 31.468 31.700 -0.463 0.000 0.999 24 F N 0.009 120.060 119.950 0.168 0.000 2.403 24 F HA 0.262 4.789 4.527 -0.000 0.000 0.320 24 F C 1.110 176.986 175.800 0.127 0.000 1.176 24 F CA -0.568 57.511 58.000 0.133 0.000 1.206 24 F CB 0.429 39.493 39.000 0.106 0.000 1.235 24 F HN -0.361 nan 8.300 nan 0.000 0.565 25 V N 0.507 120.588 119.914 0.279 0.000 2.656 25 V HA 0.195 4.315 4.120 -0.000 0.000 0.307 25 V C -0.073 176.137 176.094 0.193 0.000 1.051 25 V CA -1.100 61.298 62.300 0.163 0.000 0.893 25 V CB 1.475 33.329 31.823 0.053 0.000 0.999 25 V HN 0.811 nan 8.190 nan 0.000 0.426 26 H N 2.946 122.156 119.070 0.233 0.000 2.913 26 H HA 0.392 4.947 4.556 -0.000 0.000 0.365 26 H C 0.257 175.767 175.328 0.303 0.000 1.155 26 H CA 0.059 56.246 56.048 0.231 0.000 1.417 26 H CB 0.842 30.740 29.762 0.228 0.000 1.386 26 H HN 0.800 nan 8.280 nan 0.000 0.614 27 A N 3.443 126.493 122.820 0.383 0.000 2.531 27 A HA 0.184 4.504 4.320 -0.000 0.000 0.236 27 A C 0.163 177.979 177.584 0.388 0.000 1.062 27 A CA 0.463 52.653 52.037 0.255 0.000 0.760 27 A CB -0.268 18.820 19.000 0.147 0.000 0.995 27 A HN 1.049 nan 8.150 nan 0.000 0.501 28 H N -0.460 118.695 119.070 0.140 0.000 2.932 28 H HA 0.667 5.223 4.556 -0.000 0.000 0.307 28 H C -1.247 174.151 175.328 0.116 0.000 1.391 28 H CA -0.170 55.973 56.048 0.159 0.000 1.130 28 H CB 0.834 30.667 29.762 0.118 0.000 1.836 28 H HN 0.652 nan 8.280 nan 0.000 0.522 29 S N -0.349 115.468 115.700 0.195 0.000 2.472 29 S HA 0.186 4.656 4.470 -0.000 0.000 0.303 29 S C 0.715 175.460 174.600 0.242 0.000 1.099 29 S CA -0.486 57.764 58.200 0.084 0.000 1.077 29 S CB 1.776 65.010 63.200 0.057 0.000 1.031 29 S HN 0.655 nan 8.310 nan 0.000 0.487 30 Q N 2.077 121.915 119.800 0.064 0.000 2.046 30 Q HA 0.033 4.372 4.340 -0.000 0.000 0.200 30 Q C 0.171 176.293 176.000 0.202 0.000 0.975 30 Q CA 1.082 56.939 55.803 0.091 0.000 0.836 30 Q CB -0.012 28.595 28.738 -0.219 0.000 0.896 30 Q HN 0.571 nan 8.270 nan 0.000 0.428 31 V N 1.477 121.413 119.914 0.037 0.000 2.498 31 V HA 0.299 4.419 4.120 -0.000 0.000 0.279 31 V C 0.011 175.994 176.094 -0.185 0.000 1.048 31 V CA -0.652 61.630 62.300 -0.030 0.000 0.967 31 V CB 1.062 32.851 31.823 -0.058 0.000 0.988 31 V HN 0.262 nan 8.190 nan 0.000 0.473 32 A N 4.837 127.399 122.820 -0.429 0.000 2.498 32 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 32 A C 0.343 177.761 177.584 -0.277 0.000 1.068 32 A CA -0.192 51.450 52.037 -0.659 0.000 0.766 32 A CB 0.024 18.670 19.000 -0.591 0.000 1.003 32 A HN 0.849 nan 8.150 nan 0.000 0.497 33 E N 1.571 121.645 120.200 -0.210 0.000 2.081 33 E HA 0.478 4.827 4.350 -0.000 0.000 0.276 33 E C 0.622 177.169 176.600 -0.087 0.000 0.950 33 E CA 0.376 56.711 56.400 -0.109 0.000 0.776 33 E CB 0.974 30.632 29.700 -0.069 0.000 1.094 33 E HN 1.344 nan 8.360 nan 0.000 0.402 34 G N 2.645 111.403 108.800 -0.070 0.000 2.681 34 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 34 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 34 G C 0.270 175.141 174.900 -0.048 0.000 1.353 34 G CA -0.682 44.389 45.100 -0.049 0.000 0.872 34 G HN 0.704 nan 8.290 nan 0.000 0.557 35 G N -0.327 108.456 108.800 -0.028 0.000 2.543 35 G HA2 0.689 4.649 3.960 -0.000 0.000 0.290 35 G HA3 0.689 4.649 3.960 -0.000 0.000 0.290 35 G C -2.193 172.705 174.900 -0.003 0.000 1.310 35 G CA -0.327 44.764 45.100 -0.015 0.000 1.025 35 G HN 0.709 nan 8.290 nan 0.000 0.502 36 P HA 0.137 nan 4.420 nan 0.000 0.264 36 P C -0.449 176.889 177.300 0.063 0.000 1.179 36 P CA 0.616 63.745 63.100 0.049 0.000 0.763 36 P CB 0.466 32.216 31.700 0.084 0.000 0.806 37 K N 0.839 121.282 120.400 0.072 0.000 2.444 37 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 37 K C -1.211 175.438 176.600 0.083 0.000 0.993 37 K CA -1.114 55.202 56.287 0.049 0.000 0.847 37 K CB 1.935 34.443 32.500 0.014 0.000 1.340 37 K HN -0.006 nan 8.250 nan 0.000 0.446 38 V N 2.505 122.432 119.914 0.021 0.000 2.318 38 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 38 V C -0.530 175.525 176.094 -0.065 0.000 1.030 38 V CA -0.769 61.532 62.300 0.001 0.000 0.844 38 V CB 1.175 32.956 31.823 -0.071 0.000 1.015 38 V HN 0.422 nan 8.190 nan 0.000 0.460 39 V N 5.382 125.248 119.914 -0.081 0.000 2.406 39 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 39 V C 0.287 176.187 176.094 -0.323 0.000 1.043 39 V CA -0.582 61.593 62.300 -0.207 0.000 0.915 39 V CB 1.096 32.838 31.823 -0.136 0.000 0.988 39 V HN 0.862 nan 8.190 nan 0.000 0.466 40 E N 4.639 124.578 120.200 -0.434 0.000 2.174 40 E HA 0.592 4.942 4.350 -0.000 0.000 0.282 40 E C -1.313 174.938 176.600 -0.582 0.000 0.992 40 E CA -0.204 55.981 56.400 -0.359 0.000 0.803 40 E CB 1.437 31.014 29.700 -0.205 0.000 1.090 40 E HN 0.544 nan 8.360 nan 0.000 0.396 41 F N 0.536 120.449 119.950 -0.062 0.000 2.577 41 F HA 0.469 4.996 4.527 -0.000 0.000 0.318 41 F C 0.249 176.038 175.800 -0.019 0.000 1.065 41 F CA -0.748 57.222 58.000 -0.049 0.000 0.929 41 F CB 2.393 41.367 39.000 -0.044 0.000 1.237 41 F HN 0.148 nan 8.300 nan 0.000 0.468 42 T N 3.346 118.015 114.554 0.191 0.000 2.881 42 T HA 0.652 5.002 4.350 -0.000 0.000 0.290 42 T C -0.731 174.044 174.700 0.125 0.000 1.000 42 T CA -0.660 61.514 62.100 0.124 0.000 0.978 42 T CB 1.221 70.134 68.868 0.075 0.000 0.997 42 T HN 0.405 nan 8.240 nan 0.000 0.443 43 M N 2.864 122.532 119.600 0.113 0.000 2.326 43 M HA 0.476 4.956 4.480 -0.000 0.000 0.292 43 M C -1.141 175.236 176.300 0.130 0.000 1.081 43 M CA -0.974 54.401 55.300 0.124 0.000 0.919 43 M CB 2.550 35.224 32.600 0.122 0.000 1.634 43 M HN 0.242 nan 8.290 nan 0.000 0.451 44 V N 4.172 124.155 119.914 0.114 0.000 2.427 44 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 44 V C 0.010 176.151 176.094 0.077 0.000 1.034 44 V CA -0.588 61.764 62.300 0.088 0.000 0.893 44 V CB 1.727 33.589 31.823 0.064 0.000 0.982 44 V HN 0.695 nan 8.190 nan 0.000 0.452 45 I N 4.620 125.210 120.570 0.032 0.000 2.395 45 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 45 I C 0.126 176.187 176.117 -0.093 0.000 1.023 45 I CA -0.038 61.205 61.300 -0.095 0.000 1.350 45 I CB 0.710 38.574 38.000 -0.228 0.000 1.409 45 I HN 0.518 nan 8.210 nan 0.000 0.507 46 E N 6.309 126.439 120.200 -0.117 0.000 2.216 46 E HA 0.303 4.653 4.350 -0.000 0.000 0.260 46 E C -1.039 175.497 176.600 -0.107 0.000 0.880 46 E CA -0.569 55.786 56.400 -0.074 0.000 0.765 46 E CB 1.757 31.439 29.700 -0.029 0.000 1.174 46 E HN 0.495 nan 8.360 nan 0.000 0.417 47 E N 3.027 123.185 120.200 -0.071 0.000 2.152 47 E HA 0.203 4.553 4.350 -0.000 0.000 0.285 47 E C -0.140 176.452 176.600 -0.014 0.000 1.043 47 E CA -0.134 56.233 56.400 -0.054 0.000 0.839 47 E CB 0.789 30.490 29.700 0.003 0.000 1.069 47 E HN 0.302 nan 8.360 nan 0.000 0.399 48 K N 1.786 122.171 120.400 -0.025 0.000 2.532 48 K HA 0.441 4.761 4.320 -0.000 0.000 0.265 48 K C -0.978 175.579 176.600 -0.070 0.000 0.948 48 K CA -1.105 55.168 56.287 -0.025 0.000 0.842 48 K CB 1.742 34.221 32.500 -0.035 0.000 1.392 48 K HN 0.046 nan 8.250 nan 0.000 0.436 49 K N 2.356 122.691 120.400 -0.107 0.000 2.276 49 K HA 0.376 4.696 4.320 -0.000 0.000 0.283 49 K C -0.035 176.458 176.600 -0.180 0.000 1.044 49 K CA -0.493 55.652 56.287 -0.236 0.000 0.944 49 K CB 0.579 32.923 32.500 -0.259 0.000 1.012 49 K HN 0.621 nan 8.250 nan 0.000 0.472 50 I N -1.354 119.085 120.570 -0.218 0.000 2.828 50 I HA 0.489 4.659 4.170 -0.000 0.000 0.302 50 I C -0.758 175.227 176.117 -0.221 0.000 1.101 50 I CA -1.344 59.849 61.300 -0.180 0.000 1.031 50 I CB 1.930 39.839 38.000 -0.152 0.000 1.231 50 I HN 0.105 nan 8.210 nan 0.000 0.427 51 V N 5.198 125.008 119.914 -0.172 0.000 2.394 51 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 51 V C 0.878 176.861 176.094 -0.186 0.000 1.031 51 V CA -0.382 61.812 62.300 -0.177 0.000 0.881 51 V CB 1.514 33.267 31.823 -0.116 0.000 0.982 51 V HN 0.814 nan 8.190 nan 0.000 0.451 52 I N 0.469 120.886 120.570 -0.256 0.000 4.018 52 I HA 0.466 4.636 4.170 -0.000 0.000 0.337 52 I C 0.038 176.073 176.117 -0.137 0.000 1.327 52 I CA -0.100 61.058 61.300 -0.238 0.000 1.100 52 I CB 0.512 38.249 38.000 -0.439 0.000 1.025 52 I HN 0.668 nan 8.210 nan 0.000 0.396 53 D N -1.345 118.994 120.400 -0.102 0.000 2.643 53 D HA 0.181 4.821 4.640 -0.000 0.000 0.283 53 D C -0.186 176.105 176.300 -0.015 0.000 1.242 53 D CA -0.560 53.427 54.000 -0.021 0.000 0.863 53 D CB 0.667 41.502 40.800 0.058 0.000 1.382 53 D HN -0.222 nan 8.370 nan 0.000 0.444 54 D N -0.326 120.076 120.400 0.005 0.000 2.310 54 D HA 0.046 4.686 4.640 -0.000 0.000 0.212 54 D C 1.749 178.056 176.300 0.012 0.000 0.965 54 D CA 1.359 55.361 54.000 0.004 0.000 0.879 54 D CB -0.205 40.600 40.800 0.009 0.000 0.921 54 D HN 0.520 nan 8.370 nan 0.000 0.510 55 A N -0.227 122.611 122.820 0.030 0.000 2.119 55 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 55 A C 1.816 179.416 177.584 0.027 0.000 1.152 55 A CA 1.277 53.340 52.037 0.043 0.000 0.708 55 A CB -0.145 18.911 19.000 0.092 0.000 0.805 55 A HN 0.261 nan 8.150 nan 0.000 0.460 56 G N -1.698 107.102 108.800 -0.000 0.000 2.134 56 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.209 56 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.209 56 G C 0.264 175.134 174.900 -0.050 0.000 0.993 56 G CA 0.149 45.233 45.100 -0.027 0.000 0.669 56 G HN 0.561 nan 8.290 nan 0.000 0.519 57 T N 1.531 116.047 114.554 -0.063 0.000 2.908 57 T HA 0.366 4.716 4.350 -0.000 0.000 0.301 57 T C 0.420 174.984 174.700 -0.227 0.000 1.019 57 T CA 0.668 62.686 62.100 -0.136 0.000 1.152 57 T CB 1.057 69.759 68.868 -0.277 0.000 0.966 57 T HN 0.443 nan 8.240 nan 0.000 0.540 58 E N 1.507 121.589 120.200 -0.197 0.000 2.214 58 E HA 0.606 4.956 4.350 -0.000 0.000 0.274 58 E C -0.910 175.514 176.600 -0.294 0.000 0.977 58 E CA -0.827 55.429 56.400 -0.239 0.000 0.827 58 E CB 1.885 31.475 29.700 -0.183 0.000 1.130 58 E HN 0.239 nan 8.360 nan 0.000 0.394 59 V N 2.520 122.208 119.914 -0.377 0.000 2.760 59 V HA 0.117 4.237 4.120 -0.000 0.000 0.309 59 V C -0.757 175.142 176.094 -0.326 0.000 1.077 59 V CA -0.790 61.285 62.300 -0.375 0.000 0.910 59 V CB 1.917 33.318 31.823 -0.702 0.000 1.008 59 V HN 0.694 nan 8.190 nan 0.000 0.424 60 H N 3.801 122.807 119.070 -0.107 0.000 3.008 60 H HA 0.458 5.014 4.556 -0.000 0.000 0.268 60 H C 0.440 175.685 175.328 -0.139 0.000 1.323 60 H CA 0.183 56.181 56.048 -0.083 0.000 1.401 60 H CB 1.046 30.794 29.762 -0.023 0.000 1.556 60 H HN 0.785 nan 8.280 nan 0.000 0.502 61 A N 3.933 126.698 122.820 -0.092 0.000 2.351 61 A HA 0.402 4.722 4.320 -0.000 0.000 0.257 61 A C 0.459 177.961 177.584 -0.137 0.000 1.087 61 A CA -0.383 51.598 52.037 -0.093 0.000 0.798 61 A CB 0.473 19.433 19.000 -0.066 0.000 1.033 61 A HN 0.709 nan 8.150 nan 0.000 0.488 62 M N 2.142 121.622 119.600 -0.201 0.000 2.027 62 M HA 0.444 4.924 4.480 -0.000 0.000 0.329 62 M C -0.213 175.895 176.300 -0.320 0.000 0.971 62 M CA 0.019 55.127 55.300 -0.320 0.000 0.933 62 M CB 1.436 33.778 32.600 -0.430 0.000 1.392 62 M HN 0.726 nan 8.290 nan 0.000 0.394 63 A N 3.214 125.875 122.820 -0.265 0.000 2.291 63 A HA 0.756 5.076 4.320 -0.000 0.000 0.311 63 A C -0.866 176.644 177.584 -0.124 0.000 1.224 63 A CA -0.522 51.419 52.037 -0.160 0.000 0.821 63 A CB 0.391 19.363 19.000 -0.046 0.000 1.172 63 A HN 0.658 nan 8.150 nan 0.000 0.494 64 F N 2.270 122.221 119.950 0.001 0.000 2.543 64 F HA 0.140 4.667 4.527 -0.000 0.000 0.375 64 F C 1.445 177.279 175.800 0.056 0.000 1.075 64 F CA 1.235 59.257 58.000 0.037 0.000 1.225 64 F CB 0.172 39.255 39.000 0.139 0.000 1.099 64 F HN 0.847 nan 8.300 nan 0.000 0.561 65 N N 1.942 120.780 118.700 0.230 0.000 2.753 65 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 65 N C 0.990 176.568 175.510 0.114 0.000 1.097 65 N CA 1.396 54.542 53.050 0.160 0.000 0.786 65 N CB -1.101 37.494 38.487 0.181 0.000 1.137 65 N HN 1.129 nan 8.380 nan 0.000 0.566 66 G N -2.612 106.236 108.800 0.080 0.000 2.179 66 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 66 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 66 G C 0.150 175.081 174.900 0.051 0.000 0.977 66 G CA 1.449 46.577 45.100 0.046 0.000 0.641 66 G HN 1.386 nan 8.290 nan 0.000 0.533 67 T N -2.769 111.836 114.554 0.084 0.000 2.924 67 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 67 T C -0.696 174.052 174.700 0.080 0.000 1.045 67 T CA -0.508 61.638 62.100 0.077 0.000 1.015 67 T CB 3.049 71.974 68.868 0.095 0.000 1.103 67 T HN 0.850 nan 8.240 nan 0.000 0.496 68 V N 3.635 123.581 119.914 0.054 0.000 2.409 68 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 68 V C -2.125 173.963 176.094 -0.011 0.000 1.017 68 V CA -1.798 60.528 62.300 0.044 0.000 0.841 68 V CB 1.525 33.398 31.823 0.084 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.238 nan 4.420 nan 0.000 0.275 69 P C 0.329 177.693 177.300 0.108 0.000 1.266 69 P CA -0.007 63.090 63.100 -0.005 0.000 0.793 69 P CB 0.980 32.630 31.700 -0.084 0.000 1.074 70 G N 0.432 109.338 108.800 0.177 0.000 2.636 70 G HA2 0.299 4.259 3.960 -0.000 0.000 0.246 70 G HA3 0.299 4.259 3.960 -0.000 0.000 0.246 70 G C -2.259 172.826 174.900 0.308 0.000 1.216 70 G CA -0.962 44.321 45.100 0.305 0.000 0.854 70 G HN 0.426 nan 8.290 nan 0.000 0.572 71 P HA 0.093 nan 4.420 nan 0.000 0.272 71 P C -0.408 177.029 177.300 0.227 0.000 1.230 71 P CA -0.514 62.755 63.100 0.282 0.000 0.788 71 P CB 1.154 32.992 31.700 0.230 0.000 0.949 72 L N 2.890 124.194 121.223 0.135 0.000 2.319 72 L HA 0.270 4.610 4.340 -0.000 0.000 0.280 72 L C 0.280 177.149 176.870 -0.002 0.000 1.099 72 L CA 0.145 54.927 54.840 -0.098 0.000 0.828 72 L CB -0.126 41.783 42.059 -0.250 0.000 1.150 72 L HN 0.307 nan 8.230 nan 0.000 0.442 73 M N 5.000 124.547 119.600 -0.088 0.000 2.238 73 M HA 0.450 4.930 4.480 -0.000 0.000 0.350 73 M C -0.982 175.298 176.300 -0.033 0.000 1.138 73 M CA -0.625 54.536 55.300 -0.231 0.000 1.040 73 M CB 1.709 33.783 32.600 -0.877 0.000 1.639 73 M HN 0.268 nan 8.290 nan 0.000 0.451 74 V N 4.581 124.669 119.914 0.289 0.000 2.448 74 V HA 0.715 4.835 4.120 -0.000 0.000 0.295 74 V C -0.223 176.002 176.094 0.218 0.000 1.025 74 V CA -0.690 61.636 62.300 0.044 0.000 0.859 74 V CB 1.553 33.145 31.823 -0.385 0.000 0.988 74 V HN 0.757 nan 8.190 nan 0.000 0.431 75 V N 1.892 121.835 119.914 0.048 0.000 3.156 75 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 75 V C -1.052 174.969 176.094 -0.122 0.000 1.234 75 V CA -0.896 61.444 62.300 0.067 0.000 1.065 75 V CB 2.274 34.136 31.823 0.066 0.000 1.088 75 V HN 0.820 nan 8.190 nan 0.000 0.451 76 H N -0.301 118.798 119.070 0.048 0.000 2.616 76 H HA 0.562 5.118 4.556 -0.000 0.000 0.353 76 H C -0.188 175.143 175.328 0.006 0.000 1.170 76 H CA -0.299 55.774 56.048 0.041 0.000 1.212 76 H CB 1.309 31.093 29.762 0.036 0.000 1.653 76 H HN 0.906 nan 8.280 nan 0.000 0.537 77 Q N 1.245 121.124 119.800 0.133 0.000 2.283 77 Q HA -0.112 4.227 4.340 -0.000 0.000 0.301 77 Q C -0.360 175.642 176.000 0.003 0.000 1.063 77 Q CA 0.667 56.505 55.803 0.058 0.000 0.952 77 Q CB 0.156 28.943 28.738 0.082 0.000 1.166 77 Q HN 0.729 nan 8.270 nan 0.000 0.381 78 D N 1.557 121.904 120.400 -0.087 0.000 3.006 78 D HA -0.169 4.470 4.640 -0.000 0.000 0.205 78 D C -0.805 175.346 176.300 -0.249 0.000 1.075 78 D CA 1.134 55.028 54.000 -0.177 0.000 1.000 78 D CB -0.562 40.186 40.800 -0.087 0.000 1.097 78 D HN 0.588 nan 8.370 nan 0.000 0.426 79 D N -1.025 119.268 120.400 -0.177 0.000 2.411 79 D HA 0.334 4.974 4.640 -0.000 0.000 0.251 79 D C 0.248 176.339 176.300 -0.348 0.000 1.201 79 D CA 0.113 54.043 54.000 -0.116 0.000 0.996 79 D CB 0.350 41.140 40.800 -0.017 0.000 1.101 79 D HN -0.011 nan 8.370 nan 0.000 0.504 80 Y N -0.036 120.167 120.300 -0.163 0.000 2.393 80 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 80 Y C 0.015 175.708 175.900 -0.345 0.000 0.988 80 Y CA -0.801 57.136 58.100 -0.272 0.000 1.078 80 Y CB 1.466 39.812 38.460 -0.189 0.000 1.203 80 Y HN 0.091 nan 8.280 nan 0.000 0.453 81 L N 3.527 124.429 121.223 -0.535 0.000 2.272 81 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 81 L C -0.637 176.032 176.870 -0.334 0.000 1.032 81 L CA -0.402 54.156 54.840 -0.469 0.000 0.810 81 L CB 0.954 42.477 42.059 -0.895 0.000 1.205 81 L HN 0.724 nan 8.230 nan 0.000 0.422 82 E N 5.836 125.983 120.200 -0.088 0.000 2.141 82 E HA 0.307 4.657 4.350 -0.000 0.000 0.259 82 E C -1.616 175.021 176.600 0.063 0.000 0.883 82 E CA -0.552 55.830 56.400 -0.030 0.000 0.744 82 E CB 1.366 31.042 29.700 -0.041 0.000 1.150 82 E HN 0.573 nan 8.360 nan 0.000 0.420 83 L N 4.543 125.823 121.223 0.095 0.000 2.296 83 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 83 L C -0.786 176.158 176.870 0.123 0.000 1.023 83 L CA -0.349 54.586 54.840 0.159 0.000 0.812 83 L CB 1.738 43.933 42.059 0.227 0.000 1.223 83 L HN 0.567 nan 8.230 nan 0.000 0.421 84 T N 5.904 120.523 114.554 0.108 0.000 2.738 84 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 84 T C -0.312 174.447 174.700 0.099 0.000 0.962 84 T CA -0.224 61.927 62.100 0.085 0.000 0.972 84 T CB 0.899 69.805 68.868 0.062 0.000 0.928 84 T HN 0.310 nan 8.240 nan 0.000 0.474 85 L N 5.887 127.173 121.223 0.105 0.000 2.296 85 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 85 L C -0.986 175.950 176.870 0.109 0.000 1.023 85 L CA -0.490 54.423 54.840 0.120 0.000 0.812 85 L CB 0.684 42.828 42.059 0.142 0.000 1.223 85 L HN 0.587 nan 8.230 nan 0.000 0.421 86 I N 4.617 125.251 120.570 0.107 0.000 2.406 86 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 86 I C -0.500 175.670 176.117 0.088 0.000 0.999 86 I CA -0.589 60.763 61.300 0.087 0.000 1.124 86 I CB 1.727 39.769 38.000 0.071 0.000 1.289 86 I HN 0.546 nan 8.210 nan 0.000 0.441 87 N N 8.198 126.952 118.700 0.089 0.000 2.621 87 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 87 N C -2.744 172.813 175.510 0.079 0.000 0.997 87 N CA -2.187 50.924 53.050 0.102 0.000 0.918 87 N CB 1.165 39.739 38.487 0.145 0.000 1.122 87 N HN 0.131 nan 8.380 nan 0.000 0.510 88 P HA 0.023 nan 4.420 nan 0.000 0.267 88 P C 0.601 177.931 177.300 0.050 0.000 1.200 88 P CA 0.075 63.205 63.100 0.050 0.000 0.772 88 P CB 0.502 32.226 31.700 0.040 0.000 0.855 89 E N 0.663 120.887 120.200 0.041 0.000 2.401 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 89 E C 0.695 177.316 176.600 0.035 0.000 1.023 89 E CA 1.380 57.802 56.400 0.036 0.000 0.859 89 E CB -0.821 28.897 29.700 0.029 0.000 0.780 89 E HN 0.475 nan 8.360 nan 0.000 0.523 90 T N -1.659 112.916 114.554 0.035 0.000 3.085 90 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 90 T C 0.819 175.543 174.700 0.040 0.000 1.127 90 T CA -0.107 62.013 62.100 0.034 0.000 1.103 90 T CB -0.140 68.746 68.868 0.030 0.000 0.921 90 T HN -0.039 nan 8.240 nan 0.000 0.510 91 N N 2.030 120.761 118.700 0.051 0.000 2.408 91 N HA 0.305 5.045 4.740 -0.000 0.000 0.260 91 N C 1.297 176.841 175.510 0.058 0.000 1.242 91 N CA 0.451 53.542 53.050 0.069 0.000 0.959 91 N CB 1.369 39.926 38.487 0.116 0.000 1.201 91 N HN 0.462 nan 8.380 nan 0.000 0.511 92 T N -3.107 111.481 114.554 0.056 0.000 2.975 92 T HA 0.370 4.719 4.350 -0.000 0.000 0.257 92 T C 0.561 175.265 174.700 0.006 0.000 1.003 92 T CA -0.006 62.112 62.100 0.031 0.000 0.932 92 T CB -0.015 68.870 68.868 0.028 0.000 1.087 92 T HN 0.194 nan 8.240 nan 0.000 0.512 93 L N 1.550 122.758 121.223 -0.026 0.000 2.319 93 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 93 L C 0.108 176.789 176.870 -0.314 0.000 1.011 93 L CA -1.427 53.324 54.840 -0.149 0.000 0.818 93 L CB 1.961 43.907 42.059 -0.189 0.000 1.316 93 L HN 0.143 nan 8.230 nan 0.000 0.432 94 M N 1.889 121.339 119.600 -0.249 0.000 2.235 94 M HA 0.313 4.793 4.480 -0.000 0.000 0.351 94 M C -1.087 174.986 176.300 -0.378 0.000 1.178 94 M CA 0.372 55.552 55.300 -0.200 0.000 1.143 94 M CB 0.341 32.885 32.600 -0.092 0.000 1.530 94 M HN 0.545 nan 8.290 nan 0.000 0.461 95 H N 2.677 121.782 119.070 0.059 0.000 2.949 95 H HA 0.619 5.175 4.556 -0.000 0.000 0.356 95 H C -0.922 174.434 175.328 0.047 0.000 1.212 95 H CA -0.632 55.446 56.048 0.051 0.000 1.136 95 H CB 1.910 31.696 29.762 0.041 0.000 1.869 95 H HN 0.810 nan 8.280 nan 0.000 0.556 96 N N 0.273 119.100 118.700 0.212 0.000 3.449 96 N HA 0.373 5.113 4.740 -0.000 0.000 0.312 96 N C -1.512 174.124 175.510 0.210 0.000 1.582 96 N CA -0.697 52.451 53.050 0.163 0.000 0.850 96 N CB 1.883 40.421 38.487 0.085 0.000 1.822 96 N HN 0.629 nan 8.380 nan 0.000 0.577 97 I N -0.576 120.057 120.570 0.105 0.000 2.644 97 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 97 I C -1.898 174.137 176.117 -0.136 0.000 1.180 97 I CA -0.470 60.818 61.300 -0.019 0.000 1.040 97 I CB 1.864 39.733 38.000 -0.218 0.000 1.255 97 I HN 0.590 nan 8.210 nan 0.000 0.422 98 D N 7.436 127.670 120.400 -0.277 0.000 2.440 98 D HA 0.315 4.955 4.640 -0.000 0.000 0.239 98 D C -1.502 174.606 176.300 -0.321 0.000 1.084 98 D CA -0.076 53.763 54.000 -0.268 0.000 0.843 98 D CB 0.821 41.378 40.800 -0.404 0.000 1.097 98 D HN 0.225 nan 8.370 nan 0.000 0.531 99 F N 2.881 122.687 119.950 -0.241 0.000 2.404 99 F HA 0.241 4.768 4.527 -0.000 0.000 0.358 99 F C 1.895 177.591 175.800 -0.173 0.000 1.120 99 F CA -0.480 57.363 58.000 -0.262 0.000 1.144 99 F CB 1.071 39.727 39.000 -0.574 0.000 1.133 99 F HN 0.508 nan 8.300 nan 0.000 0.495 100 H N 1.954 121.050 119.070 0.044 0.000 2.521 100 H HA -0.089 4.467 4.556 -0.000 0.000 0.286 100 H C 1.860 177.120 175.328 -0.115 0.000 1.034 100 H CA 0.524 56.615 56.048 0.071 0.000 1.278 100 H CB 0.470 30.389 29.762 0.261 0.000 1.386 100 H HN 0.754 nan 8.280 nan 0.000 0.567 101 A N 0.977 123.607 122.820 -0.317 0.000 2.119 101 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 101 A C 1.392 178.581 177.584 -0.658 0.000 1.152 101 A CA 0.477 51.878 52.037 -1.060 0.000 0.708 101 A CB 0.005 18.480 19.000 -0.874 0.000 0.805 101 A HN 0.312 nan 8.150 nan 0.000 0.460 102 A N -0.737 121.656 122.820 -0.711 0.000 2.279 102 A HA 0.605 4.925 4.320 -0.000 0.000 0.303 102 A C -0.010 177.389 177.584 -0.309 0.000 1.108 102 A CA -0.126 51.459 52.037 -0.754 0.000 0.830 102 A CB 0.379 18.600 19.000 -1.299 0.000 1.106 102 A HN 0.150 nan 8.150 nan 0.000 0.493 103 T N 0.687 115.134 114.554 -0.178 0.000 2.791 103 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 103 T C 0.042 174.712 174.700 -0.050 0.000 0.999 103 T CA 0.572 62.622 62.100 -0.083 0.000 0.952 103 T CB 0.859 69.705 68.868 -0.038 0.000 0.938 103 T HN 2.144 nan 8.240 nan 0.000 0.444 104 G N 1.971 110.746 108.800 -0.042 0.000 2.539 104 G HA2 0.428 4.388 3.960 -0.000 0.000 0.686 104 G HA3 0.428 4.388 3.960 -0.000 0.000 0.686 104 G C 0.121 175.010 174.900 -0.018 0.000 1.258 104 G CA -0.333 44.756 45.100 -0.018 0.000 0.846 104 G HN 1.705 nan 8.290 nan 0.000 0.647 105 A N -0.137 122.682 122.820 -0.002 0.000 2.511 105 A HA 0.104 4.424 4.320 -0.000 0.000 0.297 105 A C 1.451 179.036 177.584 0.002 0.000 1.476 105 A CA 1.697 53.737 52.037 0.005 0.000 0.757 105 A CB -1.837 17.171 19.000 0.014 0.000 1.072 105 A HN 2.533 nan 8.150 nan 0.000 0.413 106 L N -3.361 117.861 121.223 -0.001 0.000 3.660 106 L HA -0.271 4.069 4.340 -0.000 0.000 0.440 106 L C 1.608 178.472 176.870 -0.009 0.000 1.262 106 L CA 0.785 55.628 54.840 0.004 0.000 0.837 106 L CB -2.044 40.025 42.059 0.017 0.000 1.689 106 L HN 2.338 nan 8.230 nan 0.000 0.890 107 G N -1.559 107.221 108.800 -0.032 0.000 2.168 107 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.263 107 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.263 107 G C 1.159 176.031 174.900 -0.047 0.000 0.977 107 G CA 0.773 45.835 45.100 -0.063 0.000 0.659 107 G HN 1.897 nan 8.290 nan 0.000 0.533 108 G N -1.900 106.892 108.800 -0.013 0.000 2.231 108 G HA2 0.128 4.088 3.960 -0.000 0.000 0.206 108 G HA3 0.128 4.088 3.960 -0.000 0.000 0.206 108 G C 1.970 176.896 174.900 0.042 0.000 0.996 108 G CA 1.039 46.162 45.100 0.039 0.000 0.645 108 G HN 1.828 nan 8.290 nan 0.000 0.498 109 G N 0.918 109.726 108.800 0.014 0.000 2.440 109 G HA2 0.156 4.116 3.960 -0.000 0.000 0.218 109 G HA3 0.156 4.116 3.960 -0.000 0.000 0.218 109 G C 1.738 176.654 174.900 0.027 0.000 1.154 109 G CA 1.842 46.951 45.100 0.015 0.000 0.767 109 G HN 1.519 nan 8.290 nan 0.000 0.552 110 G N -0.020 108.794 108.800 0.024 0.000 2.679 110 G HA2 0.124 4.084 3.960 -0.000 0.000 0.212 110 G HA3 0.124 4.084 3.960 -0.000 0.000 0.212 110 G C 1.368 176.286 174.900 0.030 0.000 1.137 110 G CA 0.240 45.354 45.100 0.024 0.000 0.787 110 G HN 0.450 nan 8.290 nan 0.000 0.534 111 L N 0.515 121.762 121.223 0.039 0.000 2.766 111 L HA 0.205 4.545 4.340 -0.000 0.000 0.242 111 L C 1.565 178.469 176.870 0.057 0.000 1.136 111 L CA 0.661 55.528 54.840 0.046 0.000 0.933 111 L CB 0.665 42.754 42.059 0.050 0.000 1.241 111 L HN 0.221 nan 8.230 nan 0.000 0.522 112 T N -4.966 109.625 114.554 0.063 0.000 3.288 112 T HA 0.217 4.567 4.350 -0.000 0.000 0.293 112 T C 0.314 175.060 174.700 0.076 0.000 1.008 112 T CA -0.421 61.726 62.100 0.078 0.000 0.929 112 T CB -0.044 68.884 68.868 0.101 0.000 1.152 112 T HN 0.068 nan 8.240 nan 0.000 0.517 113 E N 2.670 122.904 120.200 0.055 0.000 2.220 113 E HA 0.333 4.683 4.350 -0.000 0.000 0.272 113 E C -0.006 176.624 176.600 0.049 0.000 1.099 113 E CA -0.181 56.247 56.400 0.046 0.000 0.907 113 E CB 0.342 30.056 29.700 0.024 0.000 1.022 113 E HN 0.700 nan 8.360 nan 0.000 0.428 114 I N 0.517 121.126 120.570 0.066 0.000 2.465 114 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 114 I C -0.376 175.775 176.117 0.056 0.000 1.014 114 I CA -1.034 60.305 61.300 0.065 0.000 1.093 114 I CB 1.594 39.646 38.000 0.087 0.000 1.267 114 I HN 0.177 nan 8.210 nan 0.000 0.431 115 N N 5.490 124.212 118.700 0.037 0.000 2.434 115 N HA 0.410 5.150 4.740 -0.000 0.000 0.266 115 N C -2.637 172.899 175.510 0.044 0.000 1.223 115 N CA -1.291 51.774 53.050 0.024 0.000 0.972 115 N CB 0.485 38.980 38.487 0.014 0.000 1.207 115 N HN 0.444 nan 8.380 nan 0.000 0.525 116 P HA 0.028 nan 4.420 nan 0.000 0.262 116 P C 0.467 177.793 177.300 0.042 0.000 1.182 116 P CA 1.051 64.182 63.100 0.052 0.000 0.761 116 P CB 0.439 32.164 31.700 0.042 0.000 0.795 117 G N 1.626 110.454 108.800 0.046 0.000 2.176 117 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.232 117 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.232 117 G C -0.025 174.898 174.900 0.039 0.000 0.986 117 G CA -0.316 44.806 45.100 0.038 0.000 0.643 117 G HN 0.535 nan 8.290 nan 0.000 0.522 118 E N -0.077 120.151 120.200 0.047 0.000 2.281 118 E HA 0.674 5.024 4.350 -0.000 0.000 0.262 118 E C 0.009 176.644 176.600 0.057 0.000 0.933 118 E CA -0.779 55.649 56.400 0.047 0.000 0.809 118 E CB 1.650 31.377 29.700 0.045 0.000 1.242 118 E HN 0.472 nan 8.360 nan 0.000 0.418 119 K N -0.489 119.944 120.400 0.054 0.000 2.495 119 K HA 0.718 5.038 4.320 -0.000 0.000 0.268 119 K C -1.128 175.507 176.600 0.060 0.000 1.008 119 K CA -0.720 55.604 56.287 0.062 0.000 0.882 119 K CB 2.468 35.000 32.500 0.054 0.000 1.443 119 K HN 0.424 nan 8.250 nan 0.000 0.447 120 T N 0.323 114.918 114.554 0.068 0.000 2.840 120 T HA 0.528 4.877 4.350 -0.000 0.000 0.317 120 T C -1.800 172.943 174.700 0.071 0.000 1.401 120 T CA -0.799 61.340 62.100 0.065 0.000 1.028 120 T CB 1.023 69.935 68.868 0.073 0.000 1.317 120 T HN 0.574 nan 8.240 nan 0.000 0.495 121 I N 3.576 124.184 120.570 0.063 0.000 2.447 121 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 121 I C -1.133 175.026 176.117 0.070 0.000 1.023 121 I CA -0.925 60.413 61.300 0.063 0.000 1.083 121 I CB 1.860 39.884 38.000 0.040 0.000 1.245 121 I HN 0.431 nan 8.210 nan 0.000 0.434 122 L N 7.403 128.684 121.223 0.096 0.000 2.329 122 L HA 0.634 4.974 4.340 -0.000 0.000 0.279 122 L C -0.618 176.311 176.870 0.099 0.000 1.014 122 L CA -0.153 54.756 54.840 0.114 0.000 0.814 122 L CB 1.523 43.686 42.059 0.173 0.000 1.257 122 L HN 0.611 nan 8.230 nan 0.000 0.424 123 R N 4.569 125.124 120.500 0.093 0.000 2.621 123 R HA 0.676 5.016 4.340 -0.000 0.000 0.292 123 R C -1.883 174.509 176.300 0.152 0.000 0.969 123 R CA -0.566 55.568 56.100 0.056 0.000 0.887 123 R CB 1.347 31.659 30.300 0.020 0.000 1.180 123 R HN 0.686 nan 8.270 nan 0.000 0.450 124 F N 0.566 120.494 119.950 -0.037 0.000 2.613 124 F HA 0.498 5.025 4.527 -0.000 0.000 0.310 124 F C -1.349 174.403 175.800 -0.080 0.000 1.085 124 F CA -1.226 56.739 58.000 -0.057 0.000 0.945 124 F CB 1.365 40.263 39.000 -0.170 0.000 1.298 124 F HN 0.299 nan 8.300 nan 0.000 0.455 125 K N 2.189 122.596 120.400 0.011 0.000 2.258 125 K HA 0.673 4.993 4.320 -0.000 0.000 0.284 125 K C -0.364 176.140 176.600 -0.160 0.000 1.051 125 K CA -0.510 55.553 56.287 -0.374 0.000 0.923 125 K CB 1.229 33.513 32.500 -0.360 0.000 1.046 125 K HN 0.926 nan 8.250 nan 0.000 0.474 126 A N 3.976 126.607 122.820 -0.315 0.000 3.004 126 A HA 0.064 4.383 4.320 -0.000 0.000 0.286 126 A C 1.089 178.613 177.584 -0.101 0.000 1.632 126 A CA -0.305 51.655 52.037 -0.129 0.000 1.339 126 A CB -0.684 18.206 19.000 -0.185 0.000 1.136 126 A HN 0.934 nan 8.150 nan 0.000 0.577 127 T N -1.391 113.122 114.554 -0.069 0.000 3.035 127 T HA 0.039 4.389 4.350 -0.000 0.000 0.268 127 T C 0.647 175.352 174.700 0.008 0.000 1.109 127 T CA 0.990 63.063 62.100 -0.045 0.000 1.119 127 T CB -0.225 68.623 68.868 -0.033 0.000 0.900 127 T HN 0.512 nan 8.240 nan 0.000 0.503 128 K N 2.498 122.913 120.400 0.026 0.000 2.345 128 K HA 0.452 4.772 4.320 -0.000 0.000 0.255 128 K C -3.025 173.716 176.600 0.235 0.000 0.934 128 K CA -2.520 53.846 56.287 0.131 0.000 0.801 128 K CB 2.250 34.867 32.500 0.194 0.000 1.137 128 K HN 0.073 nan 8.250 nan 0.000 0.424 129 P HA 0.281 nan 4.420 nan 0.000 0.280 129 P C -0.241 177.114 177.300 0.091 0.000 1.244 129 P CA 0.044 63.303 63.100 0.265 0.000 0.784 129 P CB 1.491 33.362 31.700 0.285 0.000 0.913 130 G N 1.199 109.932 108.800 -0.111 0.000 2.359 130 G HA2 0.317 4.277 3.960 -0.000 0.000 0.293 130 G HA3 0.317 4.277 3.960 -0.000 0.000 0.293 130 G C -1.148 173.385 174.900 -0.612 0.000 1.300 130 G CA -0.376 44.075 45.100 -1.081 0.000 0.888 130 G HN 0.487 nan 8.290 nan 0.000 0.541 131 V N -2.054 117.390 119.914 -0.784 0.000 2.539 131 V HA 0.935 5.055 4.120 -0.000 0.000 0.292 131 V C -0.495 175.319 176.094 -0.467 0.000 1.045 131 V CA -0.947 61.156 62.300 -0.329 0.000 0.945 131 V CB 0.997 32.690 31.823 -0.217 0.000 0.993 131 V HN 0.794 nan 8.190 nan 0.000 0.464 132 F N 1.268 121.181 119.950 -0.062 0.000 2.591 132 F HA 0.654 5.181 4.527 -0.000 0.000 0.309 132 F C 0.028 175.816 175.800 -0.018 0.000 1.098 132 F CA -0.983 57.026 58.000 0.014 0.000 0.937 132 F CB 2.237 41.287 39.000 0.083 0.000 1.250 132 F HN 0.411 nan 8.300 nan 0.000 0.447 133 V N 2.385 122.378 119.914 0.132 0.000 2.881 133 V HA 0.204 4.324 4.120 -0.000 0.000 0.303 133 V C -0.852 175.132 176.094 -0.185 0.000 1.070 133 V CA -0.281 61.949 62.300 -0.117 0.000 1.074 133 V CB 1.037 32.734 31.823 -0.209 0.000 1.012 133 V HN 0.641 nan 8.190 nan 0.000 0.482 134 Y N 2.130 122.276 120.300 -0.258 0.000 2.512 134 Y HA 0.869 5.419 4.550 -0.000 0.000 0.348 134 Y C -0.641 175.101 175.900 -0.264 0.000 0.990 134 Y CA -1.493 56.335 58.100 -0.453 0.000 1.033 134 Y CB 1.359 39.347 38.460 -0.786 0.000 1.259 134 Y HN 0.864 nan 8.280 nan 0.000 0.461 135 H N 0.106 119.156 119.070 -0.033 0.000 3.037 135 H HA 0.518 5.074 4.556 -0.000 0.000 0.336 135 H C -1.481 173.994 175.328 0.244 0.000 1.323 135 H CA -1.475 54.659 56.048 0.142 0.000 1.159 135 H CB 0.790 30.564 29.762 0.020 0.000 1.882 135 H HN 1.135 nan 8.280 nan 0.000 0.535 136 C N 1.842 121.442 119.300 0.501 0.000 2.604 136 C HA 0.800 5.260 4.460 -0.000 0.000 0.396 136 C C 0.635 175.817 174.990 0.320 0.000 1.282 136 C CA 0.671 59.897 59.018 0.347 0.000 2.292 136 C CB -0.810 27.088 27.740 0.264 0.000 2.633 136 C HN 1.052 nan 8.230 nan 0.000 0.620 137 A N 5.847 128.759 122.820 0.154 0.000 3.277 137 A HA 0.516 4.836 4.320 -0.000 0.000 0.281 137 A C -3.009 174.582 177.584 0.011 0.000 1.179 137 A CA -0.627 51.490 52.037 0.134 0.000 0.879 137 A CB 0.228 19.348 19.000 0.200 0.000 1.374 137 A HN 0.702 nan 8.150 nan 0.000 0.590 138 P HA 0.405 nan 4.420 nan 0.000 0.282 138 P C -2.704 174.560 177.300 -0.060 0.000 1.262 138 P CA -1.221 61.797 63.100 -0.137 0.000 0.773 138 P CB 0.337 31.840 31.700 -0.328 0.000 0.879 139 P HA -0.011 nan 4.420 nan 0.000 0.260 139 P C 1.131 178.435 177.300 0.006 0.000 1.172 139 P CA 1.482 64.585 63.100 0.005 0.000 0.760 139 P CB -0.024 31.679 31.700 0.005 0.000 0.773 140 G N 2.949 111.766 108.800 0.028 0.000 2.217 140 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 140 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 140 G C 0.432 175.380 174.900 0.080 0.000 0.990 140 G CA 0.003 45.126 45.100 0.038 0.000 0.627 140 G HN 0.494 nan 8.290 nan 0.000 0.522 141 M N 0.822 120.483 119.600 0.102 0.000 3.262 141 M HA 0.307 4.786 4.480 -0.000 0.000 0.450 141 M C 1.694 178.145 176.300 0.252 0.000 1.524 141 M CA -0.110 55.340 55.300 0.249 0.000 0.770 141 M CB 0.365 33.159 32.600 0.323 0.000 1.459 141 M HN 0.028 nan 8.290 nan 0.000 0.517 142 V N 2.544 122.552 119.914 0.157 0.000 2.220 142 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 142 V C -0.231 175.977 176.094 0.190 0.000 1.049 142 V CA 2.381 64.768 62.300 0.145 0.000 1.003 142 V CB -1.645 30.249 31.823 0.118 0.000 0.634 142 V HN 0.293 nan 8.190 nan 0.000 0.444 143 P HA -0.205 nan 4.420 nan 0.000 0.218 143 P C 1.456 178.895 177.300 0.232 0.000 1.149 143 P CA 1.725 64.904 63.100 0.133 0.000 0.817 143 P CB -0.189 31.547 31.700 0.059 0.000 0.785 144 W N 1.240 122.620 121.300 0.133 0.000 2.363 144 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 144 W C 2.466 179.111 176.519 0.210 0.000 1.212 144 W CA 1.523 58.968 57.345 0.167 0.000 1.260 144 W CB -1.209 28.423 29.460 0.288 0.000 1.131 144 W HN 0.100 nan 8.180 nan 0.000 0.530 145 H N -1.514 117.569 119.070 0.023 0.000 2.363 145 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 145 H C 2.184 177.467 175.328 -0.075 0.000 1.074 145 H CA 1.886 57.854 56.048 -0.133 0.000 1.354 145 H CB -0.379 29.389 29.762 0.010 0.000 1.397 145 H HN -0.031 nan 8.280 nan 0.000 0.516 146 V N 1.337 121.334 119.914 0.138 0.000 2.295 146 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 146 V C 2.649 178.753 176.094 0.016 0.000 1.049 146 V CA 1.727 64.062 62.300 0.059 0.000 1.024 146 V CB -0.475 31.340 31.823 -0.013 0.000 0.648 146 V HN 0.387 nan 8.190 nan 0.000 0.447 147 V N -2.885 117.061 119.914 0.052 0.000 3.573 147 V HA 0.118 4.238 4.120 -0.000 0.000 0.270 147 V C 1.562 177.751 176.094 0.159 0.000 1.221 147 V CA 1.344 63.704 62.300 0.101 0.000 1.163 147 V CB -0.153 31.811 31.823 0.235 0.000 0.847 147 V HN 0.402 nan 8.190 nan 0.000 0.468 148 S N 0.798 116.519 115.700 0.035 0.000 2.577 148 S HA 0.493 4.963 4.470 -0.000 0.000 0.219 148 S C 1.556 176.212 174.600 0.093 0.000 0.962 148 S CA 0.630 58.846 58.200 0.028 0.000 0.921 148 S CB 0.290 63.281 63.200 -0.348 0.000 0.789 148 S HN 1.307 nan 8.310 nan 0.000 0.497 149 G N 1.607 110.441 108.800 0.055 0.000 2.141 149 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 149 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 149 G C 0.181 175.076 174.900 -0.007 0.000 0.984 149 G CA 0.013 45.126 45.100 0.022 0.000 0.660 149 G HN 0.482 nan 8.290 nan 0.000 0.525 150 M N 1.639 121.218 119.600 -0.035 0.000 3.422 150 M HA 0.420 4.900 4.480 -0.000 0.000 0.248 150 M C 0.280 176.727 176.300 0.244 0.000 1.433 150 M CA 0.132 55.401 55.300 -0.052 0.000 1.592 150 M CB -0.604 31.860 32.600 -0.227 0.000 1.078 150 M HN 0.584 nan 8.290 nan 0.000 0.578 151 N N 0.172 119.027 118.700 0.258 0.000 2.859 151 N HA 0.873 5.613 4.740 -0.000 0.000 0.250 151 N C -0.835 174.576 175.510 -0.166 0.000 1.341 151 N CA -0.820 52.297 53.050 0.113 0.000 0.881 151 N CB 1.299 39.799 38.487 0.022 0.000 1.516 151 N HN 0.205 nan 8.380 nan 0.000 0.503 152 G N -0.866 107.473 108.800 -0.768 0.000 2.677 152 G HA2 0.894 4.854 3.960 -0.000 0.000 0.283 152 G HA3 0.894 4.854 3.960 -0.000 0.000 0.283 152 G C -1.808 172.526 174.900 -0.945 0.000 1.221 152 G CA -0.239 44.367 45.100 -0.823 0.000 0.851 152 G HN 1.134 nan 8.290 nan 0.000 0.504 153 A N -0.986 121.368 122.820 -0.776 0.000 2.609 153 A HA 0.829 5.149 4.320 -0.000 0.000 0.291 153 A C -1.085 176.442 177.584 -0.095 0.000 1.096 153 A CA -0.113 51.689 52.037 -0.391 0.000 0.684 153 A CB 1.208 19.944 19.000 -0.440 0.000 1.282 153 A HN 1.962 nan 8.150 nan 0.000 0.412 154 I N -1.823 118.789 120.570 0.070 0.000 2.934 154 I HA 0.860 5.030 4.170 -0.000 0.000 0.306 154 I C -0.765 175.384 176.117 0.054 0.000 1.110 154 I CA -1.124 60.221 61.300 0.076 0.000 1.019 154 I CB 2.280 40.398 38.000 0.196 0.000 1.227 154 I HN 0.793 nan 8.210 nan 0.000 0.434 155 M N 4.914 124.515 119.600 0.001 0.000 2.190 155 M HA 0.555 5.035 4.480 -0.000 0.000 0.312 155 M C -1.917 174.418 176.300 0.059 0.000 0.990 155 M CA -0.670 54.648 55.300 0.030 0.000 0.927 155 M CB 1.833 34.401 32.600 -0.053 0.000 1.571 155 M HN 0.543 nan 8.290 nan 0.000 0.427 156 V N 6.855 126.868 119.914 0.166 0.000 2.294 156 V HA 0.334 4.454 4.120 -0.000 0.000 0.272 156 V C -0.036 176.171 176.094 0.188 0.000 1.027 156 V CA -0.540 61.838 62.300 0.130 0.000 0.823 156 V CB 0.723 32.653 31.823 0.178 0.000 1.030 156 V HN 0.828 nan 8.190 nan 0.000 0.457 157 L N 7.204 128.421 121.223 -0.009 0.000 2.417 157 L HA 0.363 4.703 4.340 -0.000 0.000 0.268 157 L C -2.104 174.817 176.870 0.085 0.000 1.158 157 L CA -1.596 53.227 54.840 -0.028 0.000 0.819 157 L CB 1.060 42.946 42.059 -0.289 0.000 1.112 157 L HN 0.361 nan 8.230 nan 0.000 0.458 158 P HA 0.087 nan 4.420 nan 0.000 0.269 158 P C 0.027 177.446 177.300 0.199 0.000 1.215 158 P CA -0.191 62.987 63.100 0.129 0.000 0.780 158 P CB 0.501 32.249 31.700 0.079 0.000 0.898 159 R N 1.978 122.575 120.500 0.161 0.000 2.152 159 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 159 R C 1.340 177.678 176.300 0.064 0.000 1.117 159 R CA 1.155 57.323 56.100 0.114 0.000 0.981 159 R CB -0.233 30.090 30.300 0.038 0.000 0.870 159 R HN 0.629 nan 8.270 nan 0.000 0.451 160 E N 0.858 121.112 120.200 0.089 0.000 2.419 160 E HA 0.111 4.461 4.350 -0.000 0.000 0.190 160 E C 0.558 177.214 176.600 0.095 0.000 1.040 160 E CA 0.510 56.971 56.400 0.101 0.000 0.900 160 E CB 0.013 29.802 29.700 0.148 0.000 1.054 160 E HN 0.265 nan 8.360 nan 0.000 0.462 161 G N 1.057 109.888 108.800 0.051 0.000 2.741 161 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.222 161 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.222 161 G C -0.469 174.325 174.900 -0.176 0.000 1.364 161 G CA -0.197 44.860 45.100 -0.071 0.000 0.866 161 G HN 0.252 nan 8.290 nan 0.000 0.555 162 L N 0.379 121.406 121.223 -0.327 0.000 2.418 162 L HA 0.699 5.039 4.340 -0.000 0.000 0.265 162 L C 0.624 177.227 176.870 -0.445 0.000 1.143 162 L CA -0.560 54.041 54.840 -0.399 0.000 0.809 162 L CB 1.262 43.057 42.059 -0.440 0.000 1.124 162 L HN 0.721 nan 8.230 nan 0.000 0.456 163 H N -1.339 117.664 119.070 -0.113 0.000 2.985 163 H HA 0.277 4.833 4.556 -0.000 0.000 0.360 163 H C -0.902 174.401 175.328 -0.040 0.000 1.221 163 H CA -0.893 55.099 56.048 -0.093 0.000 1.121 163 H CB 1.456 31.185 29.762 -0.055 0.000 1.854 163 H HN 0.641 nan 8.280 nan 0.000 0.551 164 D N -0.225 120.140 120.400 -0.058 0.000 2.425 164 D HA 0.117 4.757 4.640 -0.000 0.000 0.274 164 D C 1.566 177.882 176.300 0.026 0.000 1.242 164 D CA -0.201 53.705 54.000 -0.157 0.000 1.060 164 D CB -0.099 40.481 40.800 -0.366 0.000 1.112 164 D HN 0.651 nan 8.370 nan 0.000 0.561 165 G N -1.387 107.422 108.800 0.015 0.000 2.598 165 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 165 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 165 G C 0.934 175.854 174.900 0.034 0.000 1.131 165 G CA 0.196 45.323 45.100 0.045 0.000 0.785 165 G HN 0.272 nan 8.290 nan 0.000 0.539 166 K N -0.073 120.340 120.400 0.022 0.000 2.455 166 K HA 0.271 4.591 4.320 -0.000 0.000 0.206 166 K C 1.375 177.977 176.600 0.003 0.000 1.027 166 K CA 0.237 56.531 56.287 0.012 0.000 1.113 166 K CB 0.784 33.291 32.500 0.012 0.000 0.850 166 K HN 0.279 nan 8.250 nan 0.000 0.503 167 G N 1.432 110.238 108.800 0.008 0.000 2.176 167 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 167 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 167 G C 0.079 175.031 174.900 0.087 0.000 0.979 167 G CA 0.029 45.116 45.100 -0.021 0.000 0.641 167 G HN 0.225 nan 8.290 nan 0.000 0.530 168 K N 1.400 121.842 120.400 0.070 0.000 2.322 168 K HA 0.676 4.996 4.320 -0.000 0.000 0.283 168 K C 0.864 177.492 176.600 0.046 0.000 1.042 168 K CA 0.670 56.989 56.287 0.054 0.000 0.958 168 K CB 0.981 33.465 32.500 -0.026 0.000 0.984 168 K HN 0.720 nan 8.250 nan 0.000 0.473 169 A N 4.009 126.827 122.820 -0.002 0.000 2.462 169 A HA 0.290 4.610 4.320 -0.000 0.000 0.243 169 A C -0.576 176.800 177.584 -0.346 0.000 1.076 169 A CA -0.045 51.779 52.037 -0.356 0.000 0.773 169 A CB -0.090 18.739 19.000 -0.284 0.000 1.010 169 A HN 0.664 nan 8.150 nan 0.000 0.493 170 L N 2.590 123.548 121.223 -0.443 0.000 2.342 170 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 170 L C -0.445 176.318 176.870 -0.179 0.000 0.997 170 L CA -0.230 54.337 54.840 -0.454 0.000 0.838 170 L CB 2.103 43.689 42.059 -0.789 0.000 1.224 170 L HN 0.705 nan 8.230 nan 0.000 0.416 171 T N 1.937 116.505 114.554 0.023 0.000 2.791 171 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 171 T C -0.540 174.292 174.700 0.219 0.000 0.999 171 T CA -0.439 61.667 62.100 0.009 0.000 0.952 171 T CB 0.463 69.280 68.868 -0.084 0.000 0.938 171 T HN 0.288 nan 8.240 nan 0.000 0.444 172 Y N 0.833 121.278 120.300 0.241 0.000 2.307 172 Y HA 0.512 5.062 4.550 -0.000 0.000 0.324 172 Y C 0.753 176.643 175.900 -0.017 0.000 1.238 172 Y CA -1.135 56.981 58.100 0.028 0.000 1.280 172 Y CB 0.548 38.969 38.460 -0.064 0.000 1.248 172 Y HN 0.398 nan 8.280 nan 0.000 0.508 173 D N 1.100 121.575 120.400 0.124 0.000 2.216 173 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 173 D C -0.187 176.176 176.300 0.104 0.000 0.960 173 D CA 1.073 55.113 54.000 0.067 0.000 0.861 173 D CB 0.311 41.133 40.800 0.036 0.000 0.985 173 D HN 0.606 nan 8.370 nan 0.000 0.493 174 K N -0.120 120.358 120.400 0.130 0.000 2.512 174 K HA 0.624 4.944 4.320 -0.000 0.000 0.263 174 K C -0.984 175.575 176.600 -0.068 0.000 0.966 174 K CA -0.691 55.607 56.287 0.019 0.000 0.851 174 K CB 3.222 35.659 32.500 -0.106 0.000 1.395 174 K HN -0.137 nan 8.250 nan 0.000 0.440 175 I N 1.037 121.472 120.570 -0.224 0.000 2.686 175 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 175 I C -1.859 174.054 176.117 -0.340 0.000 1.114 175 I CA -0.722 60.388 61.300 -0.317 0.000 1.038 175 I CB 1.385 39.153 38.000 -0.387 0.000 1.238 175 I HN 0.583 nan 8.210 nan 0.000 0.420 176 Y N 5.921 126.186 120.300 -0.059 0.000 2.499 176 Y HA 0.449 4.999 4.550 -0.000 0.000 0.347 176 Y C -1.182 174.701 175.900 -0.027 0.000 0.987 176 Y CA -0.556 57.489 58.100 -0.092 0.000 1.044 176 Y CB 1.865 40.221 38.460 -0.174 0.000 1.245 176 Y HN 0.433 nan 8.280 nan 0.000 0.461 177 Y N 2.406 122.701 120.300 -0.008 0.000 2.328 177 Y HA 0.672 5.221 4.550 -0.000 0.000 0.333 177 Y C -1.550 174.252 175.900 -0.163 0.000 0.958 177 Y CA -1.896 56.160 58.100 -0.074 0.000 1.167 177 Y CB 0.871 39.295 38.460 -0.060 0.000 1.151 177 Y HN 0.344 nan 8.280 nan 0.000 0.470 178 V N 6.721 126.385 119.914 -0.416 0.000 2.311 178 V HA 0.520 4.640 4.120 -0.000 0.000 0.275 178 V C 0.585 176.139 176.094 -0.900 0.000 1.022 178 V CA -0.438 61.420 62.300 -0.736 0.000 0.830 178 V CB 0.952 32.312 31.823 -0.773 0.000 1.012 178 V HN 1.001 nan 8.190 nan 0.000 0.452 179 G N 3.549 111.774 108.800 -0.958 0.000 2.325 179 G HA2 0.514 4.474 3.960 -0.000 0.000 0.298 179 G HA3 0.514 4.474 3.960 -0.000 0.000 0.298 179 G C -0.495 174.232 174.900 -0.289 0.000 1.134 179 G CA -0.280 44.459 45.100 -0.602 0.000 0.876 179 G HN 0.703 nan 8.290 nan 0.000 0.452 180 E N 1.189 121.311 120.200 -0.130 0.000 2.166 180 E HA 0.439 4.789 4.350 -0.000 0.000 0.275 180 E C -0.821 175.735 176.600 -0.073 0.000 0.941 180 E CA -0.716 55.725 56.400 0.069 0.000 0.784 180 E CB 1.338 31.219 29.700 0.301 0.000 1.115 180 E HN 0.345 nan 8.360 nan 0.000 0.399 181 Q N 3.516 123.204 119.800 -0.187 0.000 2.321 181 Q HA 0.211 4.551 4.340 -0.000 0.000 0.270 181 Q C -1.798 173.897 176.000 -0.508 0.000 1.032 181 Q CA -0.819 54.739 55.803 -0.408 0.000 0.784 181 Q CB 1.336 29.677 28.738 -0.661 0.000 1.264 181 Q HN 0.543 nan 8.270 nan 0.000 0.448 182 D N 3.327 123.488 120.400 -0.399 0.000 2.249 182 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 182 D C -0.781 175.260 176.300 -0.431 0.000 1.114 182 D CA -0.133 53.661 54.000 -0.343 0.000 0.854 182 D CB 0.482 41.203 40.800 -0.132 0.000 1.132 182 D HN 0.223 nan 8.370 nan 0.000 0.461 183 F N 0.922 120.702 119.950 -0.284 0.000 2.507 183 F HA 0.370 4.897 4.527 -0.000 0.000 0.327 183 F C -0.437 175.095 175.800 -0.447 0.000 1.068 183 F CA -1.075 56.803 58.000 -0.203 0.000 0.965 183 F CB 1.543 40.432 39.000 -0.185 0.000 1.192 183 F HN 0.191 nan 8.300 nan 0.000 0.476 184 Y N 1.595 122.062 120.300 0.277 0.000 2.749 184 Y HA 0.489 5.039 4.550 -0.000 0.000 0.343 184 Y C -0.638 175.373 175.900 0.184 0.000 1.015 184 Y CA -0.980 57.239 58.100 0.198 0.000 1.270 184 Y CB 1.000 39.549 38.460 0.147 0.000 1.097 184 Y HN 0.149 nan 8.280 nan 0.000 0.571 185 V N 4.568 124.632 119.914 0.251 0.000 2.406 185 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 185 V C -2.121 174.195 176.094 0.369 0.000 1.043 185 V CA -2.276 60.167 62.300 0.238 0.000 0.915 185 V CB 1.197 33.031 31.823 0.019 0.000 0.988 185 V HN 0.414 nan 8.190 nan 0.000 0.466 186 P HA 0.298 nan 4.420 nan 0.000 0.269 186 P C -0.415 177.056 177.300 0.285 0.000 1.209 186 P CA -0.053 63.227 63.100 0.300 0.000 0.776 186 P CB 0.607 32.516 31.700 0.350 0.000 0.876 187 R N 1.282 121.875 120.500 0.154 0.000 2.854 187 R HA 0.393 4.733 4.340 -0.000 0.000 0.271 187 R C -0.132 176.171 176.300 0.006 0.000 0.996 187 R CA -0.796 55.317 56.100 0.022 0.000 0.961 187 R CB 1.170 31.411 30.300 -0.098 0.000 1.182 187 R HN 0.499 nan 8.270 nan 0.000 0.479 188 D N -0.105 120.273 120.400 -0.037 0.000 2.506 188 D HA 0.025 4.665 4.640 -0.000 0.000 0.272 188 D C 0.449 176.727 176.300 -0.038 0.000 1.214 188 D CA -0.444 53.539 54.000 -0.029 0.000 1.067 188 D CB 0.506 41.282 40.800 -0.040 0.000 1.117 188 D HN 0.321 nan 8.370 nan 0.000 0.578 189 E N -0.819 119.364 120.200 -0.028 0.000 2.409 189 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 189 E C 0.596 177.173 176.600 -0.039 0.000 1.024 189 E CA 0.508 56.891 56.400 -0.028 0.000 0.861 189 E CB -0.184 29.504 29.700 -0.019 0.000 0.788 189 E HN 0.376 nan 8.360 nan 0.000 0.521 190 N N -0.200 118.470 118.700 -0.049 0.000 2.336 190 N HA 0.011 4.751 4.740 -0.000 0.000 0.189 190 N C 1.022 176.483 175.510 -0.082 0.000 1.113 190 N CA 0.805 53.822 53.050 -0.056 0.000 0.858 190 N CB 1.008 39.464 38.487 -0.051 0.000 0.970 190 N HN 0.252 nan 8.380 nan 0.000 0.471 191 G N 0.872 109.609 108.800 -0.104 0.000 2.143 191 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 191 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 191 G C 0.154 174.891 174.900 -0.272 0.000 0.981 191 G CA 0.439 45.441 45.100 -0.163 0.000 0.665 191 G HN 0.385 nan 8.290 nan 0.000 0.528 192 K N 0.343 120.615 120.400 -0.214 0.000 2.130 192 K HA 0.627 4.947 4.320 -0.000 0.000 0.268 192 K C 0.259 176.725 176.600 -0.222 0.000 0.983 192 K CA -0.957 55.196 56.287 -0.224 0.000 0.893 192 K CB 0.238 32.680 32.500 -0.096 0.000 1.066 192 K HN 0.172 nan 8.250 nan 0.000 0.450 193 Y N 2.526 122.837 120.300 0.018 0.000 2.610 193 Y HA 0.057 4.607 4.550 -0.000 0.000 0.332 193 Y C 0.706 176.597 175.900 -0.016 0.000 1.201 193 Y CA 0.220 58.337 58.100 0.029 0.000 1.465 193 Y CB 0.643 39.136 38.460 0.055 0.000 1.283 193 Y HN 0.331 nan 8.280 nan 0.000 0.563 194 K N 3.542 124.025 120.400 0.138 0.000 2.118 194 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 194 K C -0.671 175.840 176.600 -0.147 0.000 1.000 194 K CA -0.830 55.408 56.287 -0.081 0.000 0.929 194 K CB 0.949 33.327 32.500 -0.203 0.000 1.021 194 K HN 0.511 nan 8.250 nan 0.000 0.463 195 K N 1.727 121.949 120.400 -0.297 0.000 2.259 195 K HA 0.396 4.716 4.320 -0.000 0.000 0.249 195 K C -1.281 175.090 176.600 -0.382 0.000 0.942 195 K CA -0.763 55.417 56.287 -0.178 0.000 0.816 195 K CB 1.300 33.757 32.500 -0.072 0.000 1.155 195 K HN 0.378 nan 8.250 nan 0.000 0.428 196 Y N 0.403 120.807 120.300 0.172 0.000 2.442 196 Y HA 0.134 4.684 4.550 -0.000 0.000 0.344 196 Y C 1.038 177.070 175.900 0.220 0.000 0.976 196 Y CA -0.763 57.438 58.100 0.168 0.000 1.040 196 Y CB 1.904 40.448 38.460 0.139 0.000 1.228 196 Y HN 0.655 nan 8.280 nan 0.000 0.451 197 E N 1.944 122.291 120.200 0.244 0.000 2.058 197 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 197 E C 0.215 176.902 176.600 0.145 0.000 0.997 197 E CA 1.297 57.799 56.400 0.170 0.000 0.801 197 E CB 0.124 29.885 29.700 0.102 0.000 0.746 197 E HN 0.546 nan 8.360 nan 0.000 0.450 198 A N 0.462 123.295 122.820 0.023 0.000 2.380 198 A HA 0.347 4.667 4.320 -0.000 0.000 0.315 198 A C -2.031 175.290 177.584 -0.439 0.000 1.101 198 A CA -1.509 50.440 52.037 -0.146 0.000 0.771 198 A CB 1.038 20.012 19.000 -0.043 0.000 1.287 198 A HN -0.171 nan 8.150 nan 0.000 0.436 199 P HA -0.163 nan 4.420 nan 0.000 0.215 199 P C 1.567 178.856 177.300 -0.018 0.000 1.153 199 P CA 2.214 65.071 63.100 -0.405 0.000 0.853 199 P CB -0.050 31.573 31.700 -0.128 0.000 0.788 200 G N 0.366 109.180 108.800 0.023 0.000 2.450 200 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 200 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 200 G C 1.152 176.019 174.900 -0.054 0.000 1.130 200 G CA 0.771 45.886 45.100 0.026 0.000 0.760 200 G HN 0.177 nan 8.290 nan 0.000 0.557 201 D N 0.854 121.210 120.400 -0.072 0.000 2.218 201 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 201 D C 2.530 178.665 176.300 -0.276 0.000 0.976 201 D CA 1.103 55.074 54.000 -0.048 0.000 0.853 201 D CB -0.156 40.713 40.800 0.114 0.000 0.939 201 D HN 0.377 nan 8.370 nan 0.000 0.481 202 A N -0.708 121.787 122.820 -0.542 0.000 2.238 202 A HA -0.005 4.315 4.320 -0.000 0.000 0.210 202 A C 1.793 179.139 177.584 -0.397 0.000 1.179 202 A CA -0.114 51.333 52.037 -0.983 0.000 0.827 202 A CB -0.493 17.893 19.000 -1.024 0.000 0.856 202 A HN 0.221 nan 8.150 nan 0.000 0.488 203 Y N 1.154 121.218 120.300 -0.394 0.000 2.030 203 Y HA -0.336 4.214 4.550 -0.000 0.000 0.274 203 Y C 2.385 178.037 175.900 -0.413 0.000 1.153 203 Y CA 2.638 60.386 58.100 -0.588 0.000 1.115 203 Y CB -0.174 37.803 38.460 -0.805 0.000 0.969 203 Y HN 0.515 nan 8.280 nan 0.000 0.488 204 E N -0.295 119.769 120.200 -0.226 0.000 2.058 204 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 204 E C 1.713 178.192 176.600 -0.202 0.000 0.997 204 E CA 1.765 58.043 56.400 -0.204 0.000 0.801 204 E CB -0.270 29.405 29.700 -0.041 0.000 0.746 204 E HN 0.527 nan 8.360 nan 0.000 0.450 205 D N -0.178 120.145 120.400 -0.127 0.000 2.144 205 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 205 D C 1.928 178.197 176.300 -0.052 0.000 0.984 205 D CA 1.601 55.581 54.000 -0.032 0.000 0.834 205 D CB -0.447 40.412 40.800 0.097 0.000 0.955 205 D HN 0.215 nan 8.370 nan 0.000 0.465 206 T N 0.255 114.728 114.554 -0.136 0.000 2.777 206 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 206 T C 2.226 176.842 174.700 -0.140 0.000 1.040 206 T CA 0.503 62.566 62.100 -0.062 0.000 1.141 206 T CB -0.217 68.656 68.868 0.008 0.000 0.868 206 T HN -0.026 nan 8.240 nan 0.000 0.444 207 V N 1.676 121.374 119.914 -0.360 0.000 2.407 207 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 207 V C 2.485 178.469 176.094 -0.183 0.000 1.055 207 V CA 1.567 63.656 62.300 -0.352 0.000 1.049 207 V CB -0.509 30.986 31.823 -0.545 0.000 0.662 207 V HN 0.454 nan 8.190 nan 0.000 0.455 208 K N -0.060 120.264 120.400 -0.127 0.000 2.097 208 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 208 K C 1.981 178.578 176.600 -0.005 0.000 1.049 208 K CA 1.544 57.798 56.287 -0.054 0.000 0.933 208 K CB -0.066 32.418 32.500 -0.026 0.000 0.717 208 K HN 0.366 nan 8.250 nan 0.000 0.442 209 V N 1.332 121.267 119.914 0.036 0.000 2.453 209 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 209 V C 2.307 178.475 176.094 0.124 0.000 1.048 209 V CA 1.621 64.001 62.300 0.134 0.000 1.049 209 V CB -0.366 31.598 31.823 0.235 0.000 0.672 209 V HN 0.359 nan 8.190 nan 0.000 0.457 210 M N -0.449 119.113 119.600 -0.064 0.000 2.149 210 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 210 M C 2.337 178.514 176.300 -0.205 0.000 1.064 210 M CA 1.847 56.908 55.300 -0.399 0.000 1.102 210 M CB -0.485 31.857 32.600 -0.429 0.000 1.369 210 M HN 0.169 nan 8.290 nan 0.000 0.408 211 R N -0.207 120.233 120.500 -0.101 0.000 2.285 211 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 211 R C 2.125 178.423 176.300 -0.005 0.000 1.068 211 R CA 1.630 57.697 56.100 -0.054 0.000 1.004 211 R CB -0.598 29.675 30.300 -0.045 0.000 0.873 211 R HN 0.536 nan 8.270 nan 0.000 0.467 212 T N -1.772 112.804 114.554 0.035 0.000 3.085 212 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 212 T C 1.106 175.861 174.700 0.092 0.000 1.127 212 T CA 0.164 62.304 62.100 0.067 0.000 1.103 212 T CB -0.135 68.791 68.868 0.097 0.000 0.921 212 T HN 0.279 nan 8.240 nan 0.000 0.510 213 L N 0.364 121.650 121.223 0.105 0.000 4.179 213 L HA -0.143 4.197 4.340 -0.000 0.000 0.418 213 L C -0.498 176.509 176.870 0.228 0.000 1.168 213 L CA 0.627 55.555 54.840 0.147 0.000 0.972 213 L CB -2.796 39.311 42.059 0.080 0.000 2.005 213 L HN 0.388 nan 8.230 nan 0.000 0.935 214 T N 0.590 115.311 114.554 0.278 0.000 2.912 214 T HA 0.418 4.767 4.350 -0.000 0.000 0.326 214 T C -2.108 172.664 174.700 0.121 0.000 1.080 214 T CA -0.995 61.208 62.100 0.171 0.000 1.000 214 T CB 1.863 70.793 68.868 0.105 0.000 1.008 214 T HN 0.002 nan 8.240 nan 0.000 0.473 215 P HA 0.136 nan 4.420 nan 0.000 0.272 215 P C 1.002 178.181 177.300 -0.202 0.000 1.223 215 P CA -0.253 62.527 63.100 -0.533 0.000 0.784 215 P CB 0.887 32.203 31.700 -0.640 0.000 0.923 216 T N -1.577 112.904 114.554 -0.121 0.000 3.035 216 T HA 0.037 4.387 4.350 -0.000 0.000 0.259 216 T C 0.257 174.854 174.700 -0.172 0.000 1.078 216 T CA 0.816 62.924 62.100 0.012 0.000 1.132 216 T CB -0.494 68.534 68.868 0.265 0.000 0.900 216 T HN 0.511 nan 8.240 nan 0.000 0.480 217 H N -0.751 118.237 119.070 -0.137 0.000 2.894 217 H HA 0.718 5.274 4.556 -0.000 0.000 0.367 217 H C -1.499 173.737 175.328 -0.155 0.000 1.144 217 H CA -0.877 55.105 56.048 -0.111 0.000 1.180 217 H CB 2.284 32.019 29.762 -0.045 0.000 1.758 217 H HN 0.020 nan 8.280 nan 0.000 0.541 218 V N 3.261 123.130 119.914 -0.076 0.000 2.488 218 V HA 0.494 4.614 4.120 -0.000 0.000 0.293 218 V C -0.593 175.346 176.094 -0.259 0.000 1.027 218 V CA -0.747 61.441 62.300 -0.188 0.000 0.862 218 V CB 1.355 33.052 31.823 -0.209 0.000 1.008 218 V HN 0.682 nan 8.190 nan 0.000 0.428 219 V N 1.248 121.018 119.914 -0.241 0.000 3.102 219 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 219 V C -1.169 174.810 176.094 -0.192 0.000 1.135 219 V CA -0.864 61.275 62.300 -0.269 0.000 1.022 219 V CB 2.462 34.248 31.823 -0.061 0.000 1.056 219 V HN 0.411 nan 8.190 nan 0.000 0.436 220 F N 1.289 121.155 119.950 -0.140 0.000 2.422 220 F HA 0.569 5.096 4.527 -0.000 0.000 0.333 220 F C 1.249 176.938 175.800 -0.186 0.000 1.095 220 F CA -0.763 57.120 58.000 -0.194 0.000 1.038 220 F CB 0.639 39.526 39.000 -0.189 0.000 1.156 220 F HN 0.931 nan 8.300 nan 0.000 0.483 221 N N 1.446 120.126 118.700 -0.033 0.000 2.721 221 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 221 N C 1.024 176.517 175.510 -0.029 0.000 1.072 221 N CA 0.632 53.628 53.050 -0.090 0.000 0.710 221 N CB -0.685 37.733 38.487 -0.114 0.000 0.993 221 N HN 1.179 nan 8.380 nan 0.000 0.547 222 G N -2.029 106.774 108.800 0.006 0.000 2.179 222 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.260 222 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.260 222 G C -0.009 174.946 174.900 0.093 0.000 0.977 222 G CA 0.759 45.910 45.100 0.086 0.000 0.641 222 G HN 1.367 nan 8.290 nan 0.000 0.533 223 A N -1.526 121.314 122.820 0.033 0.000 2.599 223 A HA 0.748 5.068 4.320 -0.000 0.000 0.294 223 A C -0.182 177.383 177.584 -0.031 0.000 1.055 223 A CA 0.087 52.123 52.037 -0.003 0.000 0.683 223 A CB 0.995 19.975 19.000 -0.033 0.000 1.278 223 A HN 1.449 nan 8.150 nan 0.000 0.412 224 V N 1.497 121.393 119.914 -0.031 0.000 2.617 224 V HA 0.379 4.498 4.120 -0.000 0.000 0.304 224 V C 1.735 177.791 176.094 -0.064 0.000 1.040 224 V CA 2.057 64.323 62.300 -0.058 0.000 1.149 224 V CB 0.520 32.330 31.823 -0.021 0.000 0.914 224 V HN 2.490 nan 8.190 nan 0.000 0.487 225 G N 3.924 112.666 108.800 -0.095 0.000 2.166 225 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 225 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 225 G C 1.028 175.877 174.900 -0.085 0.000 0.986 225 G CA 0.619 45.660 45.100 -0.098 0.000 0.683 225 G HN 1.438 nan 8.290 nan 0.000 0.527 226 A N -0.637 122.144 122.820 -0.065 0.000 2.024 226 A HA 0.272 4.592 4.320 -0.000 0.000 0.220 226 A C 1.769 179.304 177.584 -0.082 0.000 1.164 226 A CA 1.572 53.575 52.037 -0.057 0.000 0.643 226 A CB -0.107 18.868 19.000 -0.041 0.000 0.806 226 A HN 0.940 nan 8.150 nan 0.000 0.451 227 L N 1.099 122.260 121.223 -0.103 0.000 3.096 227 L HA 0.241 4.581 4.340 -0.000 0.000 0.247 227 L C 0.147 176.903 176.870 -0.190 0.000 1.321 227 L CA -0.097 54.642 54.840 -0.168 0.000 1.044 227 L CB -0.102 41.834 42.059 -0.205 0.000 1.434 227 L HN 0.435 nan 8.230 nan 0.000 0.533 228 T N -4.195 110.266 114.554 -0.156 0.000 2.865 228 T HA 0.810 5.160 4.350 -0.000 0.000 0.294 228 T C 0.492 175.179 174.700 -0.021 0.000 1.119 228 T CA 0.009 62.020 62.100 -0.148 0.000 1.007 228 T CB 2.581 71.273 68.868 -0.292 0.000 1.225 228 T HN 0.356 nan 8.240 nan 0.000 0.515 229 G N 1.401 110.244 108.800 0.073 0.000 2.550 229 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.277 229 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.277 229 G C 0.380 175.307 174.900 0.046 0.000 1.190 229 G CA 0.599 45.738 45.100 0.065 0.000 0.971 229 G HN 0.833 nan 8.290 nan 0.000 0.559 230 D N 0.980 121.402 120.400 0.035 0.000 2.350 230 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 230 D C 1.972 178.293 176.300 0.035 0.000 0.968 230 D CA 1.175 55.197 54.000 0.037 0.000 0.894 230 D CB 0.006 40.828 40.800 0.035 0.000 0.909 230 D HN 0.519 nan 8.370 nan 0.000 0.520 231 K N 0.222 120.629 120.400 0.012 0.000 2.399 231 K HA 0.307 4.627 4.320 -0.000 0.000 0.204 231 K C 0.383 176.928 176.600 -0.091 0.000 1.023 231 K CA -0.310 55.972 56.287 -0.009 0.000 1.127 231 K CB 1.248 33.740 32.500 -0.014 0.000 0.856 231 K HN -0.056 nan 8.250 nan 0.000 0.514 232 A N 1.278 124.054 122.820 -0.072 0.000 2.466 232 A HA 0.214 4.534 4.320 -0.000 0.000 0.238 232 A C 0.327 177.740 177.584 -0.286 0.000 1.074 232 A CA -0.073 51.877 52.037 -0.145 0.000 0.774 232 A CB 0.154 19.153 19.000 -0.000 0.000 1.015 232 A HN 0.209 nan 8.150 nan 0.000 0.498 233 M N 0.965 120.187 119.600 -0.630 0.000 2.202 233 M HA 0.376 4.856 4.480 -0.000 0.000 0.316 233 M C 0.631 176.661 176.300 -0.451 0.000 1.138 233 M CA 0.332 55.048 55.300 -0.973 0.000 1.151 233 M CB 1.032 32.331 32.600 -2.168 0.000 1.422 233 M HN 0.888 nan 8.290 nan 0.000 0.471 234 T N -0.916 113.608 114.554 -0.051 0.000 2.896 234 T HA 0.936 5.286 4.350 -0.000 0.000 0.297 234 T C -0.946 173.871 174.700 0.195 0.000 1.108 234 T CA -0.852 61.318 62.100 0.116 0.000 1.004 234 T CB 2.076 71.013 68.868 0.115 0.000 1.159 234 T HN 0.898 nan 8.240 nan 0.000 0.499 235 A N 0.544 123.362 122.820 -0.004 0.000 2.493 235 A HA 1.013 5.333 4.320 -0.000 0.000 0.300 235 A C -1.290 176.201 177.584 -0.155 0.000 1.152 235 A CA -0.667 51.289 52.037 -0.135 0.000 0.643 235 A CB 0.814 19.500 19.000 -0.524 0.000 1.316 235 A HN 1.908 nan 8.150 nan 0.000 0.469 236 A N -0.610 122.140 122.820 -0.116 0.000 2.454 236 A HA 0.699 5.018 4.320 -0.000 0.000 0.302 236 A C -0.533 177.054 177.584 0.005 0.000 1.079 236 A CA -0.485 51.530 52.037 -0.036 0.000 0.731 236 A CB 1.000 20.006 19.000 0.009 0.000 1.299 236 A HN 1.660 nan 8.150 nan 0.000 0.413 237 V N 1.450 121.394 119.914 0.050 0.000 2.617 237 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 237 V C 1.639 177.766 176.094 0.055 0.000 1.040 237 V CA 2.304 64.654 62.300 0.083 0.000 1.149 237 V CB 0.310 32.177 31.823 0.074 0.000 0.914 237 V HN 2.197 nan 8.190 nan 0.000 0.487 238 G N 3.595 112.424 108.800 0.049 0.000 2.217 238 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 238 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 238 G C 0.219 175.136 174.900 0.027 0.000 0.990 238 G CA 0.300 45.413 45.100 0.021 0.000 0.627 238 G HN 0.745 nan 8.290 nan 0.000 0.522 239 E N 1.074 121.308 120.200 0.057 0.000 2.338 239 E HA 0.497 4.847 4.350 -0.000 0.000 0.272 239 E C 0.125 176.756 176.600 0.052 0.000 1.029 239 E CA -0.401 56.033 56.400 0.058 0.000 0.872 239 E CB 0.336 30.072 29.700 0.060 0.000 1.015 239 E HN 0.309 nan 8.360 nan 0.000 0.417 240 K N 2.834 123.227 120.400 -0.012 0.000 2.234 240 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 240 K C -1.194 175.284 176.600 -0.203 0.000 1.038 240 K CA -0.619 55.562 56.287 -0.177 0.000 0.888 240 K CB 1.634 34.057 32.500 -0.129 0.000 1.091 240 K HN 0.207 nan 8.250 nan 0.000 0.467 241 V N 4.293 124.047 119.914 -0.267 0.000 2.540 241 V HA 0.330 4.449 4.120 -0.000 0.000 0.302 241 V C -0.839 175.105 176.094 -0.250 0.000 1.035 241 V CA -1.068 61.166 62.300 -0.111 0.000 0.873 241 V CB 1.688 33.638 31.823 0.211 0.000 0.992 241 V HN 0.563 nan 8.190 nan 0.000 0.428 242 L N 6.087 127.171 121.223 -0.231 0.000 2.282 242 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 242 L C -0.593 176.263 176.870 -0.024 0.000 1.033 242 L CA 0.206 54.950 54.840 -0.161 0.000 0.807 242 L CB 1.038 42.829 42.059 -0.447 0.000 1.209 242 L HN 0.557 nan 8.230 nan 0.000 0.423 243 I N 6.129 126.765 120.570 0.110 0.000 2.359 243 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 243 I C -0.629 175.620 176.117 0.219 0.000 1.018 243 I CA -0.773 60.623 61.300 0.159 0.000 1.173 243 I CB 1.577 39.666 38.000 0.147 0.000 1.326 243 I HN 0.240 nan 8.210 nan 0.000 0.462 244 V N 5.843 125.872 119.914 0.192 0.000 2.465 244 V HA 0.267 4.386 4.120 -0.000 0.000 0.279 244 V C -0.412 175.895 176.094 0.355 0.000 1.045 244 V CA -0.350 62.093 62.300 0.238 0.000 0.938 244 V CB 1.234 33.135 31.823 0.130 0.000 0.986 244 V HN 0.650 nan 8.190 nan 0.000 0.467 245 H N 2.631 121.853 119.070 0.253 0.000 2.667 245 H HA 0.675 5.231 4.556 -0.000 0.000 0.353 245 H C -0.355 175.085 175.328 0.188 0.000 1.072 245 H CA -0.220 55.957 56.048 0.215 0.000 1.214 245 H CB 1.672 31.581 29.762 0.244 0.000 1.600 245 H HN 0.793 nan 8.280 nan 0.000 0.527 246 S N 4.523 120.437 115.700 0.357 0.000 2.599 246 S HA 0.467 4.937 4.470 -0.000 0.000 0.287 246 S C -1.243 173.468 174.600 0.186 0.000 1.105 246 S CA -0.944 57.407 58.200 0.253 0.000 0.899 246 S CB 2.504 65.832 63.200 0.213 0.000 1.100 246 S HN 0.610 nan 8.310 nan 0.000 0.482 247 Q N 0.532 120.391 119.800 0.099 0.000 2.406 247 Q HA 0.483 4.823 4.340 -0.000 0.000 0.244 247 Q C -0.004 175.995 176.000 -0.001 0.000 0.884 247 Q CA -0.292 55.535 55.803 0.040 0.000 0.813 247 Q CB 1.612 30.372 28.738 0.037 0.000 1.368 247 Q HN 0.987 nan 8.270 nan 0.000 0.439 248 A N 3.064 125.862 122.820 -0.036 0.000 2.167 248 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 248 A C 1.157 178.690 177.584 -0.085 0.000 1.151 248 A CA 1.513 53.506 52.037 -0.073 0.000 0.735 248 A CB 0.137 19.065 19.000 -0.120 0.000 0.802 248 A HN 0.622 nan 8.150 nan 0.000 0.467 249 N N -1.848 116.823 118.700 -0.048 0.000 2.166 249 N HA 0.144 4.884 4.740 -0.000 0.000 0.222 249 N C 0.108 175.623 175.510 0.008 0.000 1.282 249 N CA -0.021 53.013 53.050 -0.027 0.000 0.890 249 N CB 0.558 39.038 38.487 -0.011 0.000 1.114 249 N HN 0.319 nan 8.380 nan 0.000 0.494 250 R N 0.167 120.669 120.500 0.003 0.000 2.668 250 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 250 R C -1.460 174.820 176.300 -0.034 0.000 1.019 250 R CA -0.631 55.476 56.100 0.012 0.000 0.894 250 R CB 0.955 31.280 30.300 0.043 0.000 1.228 250 R HN 0.026 nan 8.270 nan 0.000 0.460 251 D N 0.997 121.371 120.400 -0.043 0.000 2.419 251 D HA 0.115 4.755 4.640 -0.000 0.000 0.236 251 D C -0.149 176.045 176.300 -0.177 0.000 1.165 251 D CA 0.811 54.705 54.000 -0.177 0.000 0.882 251 D CB 1.330 42.109 40.800 -0.035 0.000 1.201 251 D HN 0.423 nan 8.370 nan 0.000 0.443 252 T N -0.620 113.723 114.554 -0.351 0.000 2.843 252 T HA 0.581 4.931 4.350 -0.000 0.000 0.302 252 T C -1.570 172.953 174.700 -0.295 0.000 1.232 252 T CA -0.997 60.968 62.100 -0.225 0.000 1.009 252 T CB 1.013 69.796 68.868 -0.141 0.000 1.254 252 T HN 0.513 nan 8.240 nan 0.000 0.504 253 R N 2.069 122.459 120.500 -0.184 0.000 2.629 253 R HA 0.411 4.751 4.340 -0.000 0.000 0.275 253 R C -3.240 172.835 176.300 -0.375 0.000 1.719 253 R CA -1.810 54.202 56.100 -0.148 0.000 1.472 253 R CB 0.828 31.178 30.300 0.083 0.000 1.237 253 R HN 0.311 nan 8.270 nan 0.000 0.589 254 P HA 0.043 nan 4.420 nan 0.000 0.271 254 P C -1.067 175.474 177.300 -1.264 0.000 1.216 254 P CA 0.095 62.558 63.100 -1.061 0.000 0.776 254 P CB 0.491 31.483 31.700 -1.179 0.000 0.881 255 H N 1.916 120.405 119.070 -0.968 0.000 2.865 255 H HA 0.573 5.129 4.556 -0.000 0.000 0.362 255 H C -1.835 173.304 175.328 -0.315 0.000 1.114 255 H CA -0.888 54.796 56.048 -0.607 0.000 1.208 255 H CB 0.910 30.590 29.762 -0.137 0.000 1.727 255 H HN 0.169 nan 8.280 nan 0.000 0.534 256 L N 4.756 125.576 121.223 -0.672 0.000 2.283 256 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 256 L C -0.507 176.077 176.870 -0.477 0.000 1.033 256 L CA -0.367 54.333 54.840 -0.234 0.000 0.848 256 L CB 0.322 42.341 42.059 -0.067 0.000 1.226 256 L HN 0.806 nan 8.230 nan 0.000 0.429 257 A N 3.823 126.573 122.820 -0.117 0.000 2.491 257 A HA 0.500 4.820 4.320 -0.000 0.000 0.261 257 A C 1.375 178.996 177.584 0.063 0.000 1.101 257 A CA 0.587 52.677 52.037 0.089 0.000 0.772 257 A CB -0.562 18.596 19.000 0.265 0.000 1.043 257 A HN 1.791 nan 8.150 nan 0.000 0.501 258 G N 1.395 110.190 108.800 -0.008 0.000 2.194 258 G HA2 0.072 4.032 3.960 -0.000 0.000 0.236 258 G HA3 0.072 4.032 3.960 -0.000 0.000 0.236 258 G C 0.800 175.737 174.900 0.062 0.000 0.987 258 G CA 0.438 45.504 45.100 -0.056 0.000 0.635 258 G HN 1.981 nan 8.290 nan 0.000 0.520 259 G N -1.480 107.260 108.800 -0.099 0.000 3.243 259 G HA2 0.784 4.744 3.960 -0.000 0.000 0.248 259 G HA3 0.784 4.744 3.960 -0.000 0.000 0.248 259 G C -0.901 173.411 174.900 -0.980 0.000 1.267 259 G CA -0.146 44.704 45.100 -0.417 0.000 0.906 259 G HN 0.619 nan 8.290 nan 0.000 0.592 260 H N -2.575 115.990 119.070 -0.843 0.000 2.933 260 H HA 0.559 5.115 4.556 -0.000 0.000 0.310 260 H C -0.102 174.968 175.328 -0.430 0.000 1.351 260 H CA -0.158 55.678 56.048 -0.354 0.000 1.137 260 H CB 1.731 31.429 29.762 -0.106 0.000 1.853 260 H HN 0.796 nan 8.280 nan 0.000 0.539 261 G N 0.218 108.992 108.800 -0.044 0.000 2.655 261 G HA2 0.148 4.108 3.960 -0.000 0.000 0.334 261 G HA3 0.148 4.108 3.960 -0.000 0.000 0.334 261 G C -0.250 174.535 174.900 -0.193 0.000 1.099 261 G CA -0.371 44.492 45.100 -0.394 0.000 1.075 261 G HN 0.559 nan 8.290 nan 0.000 0.463 262 D N 1.109 121.499 120.400 -0.016 0.000 2.123 262 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 262 D C -0.122 175.765 176.300 -0.689 0.000 0.992 262 D CA 1.591 55.446 54.000 -0.242 0.000 0.833 262 D CB 0.100 40.840 40.800 -0.101 0.000 0.954 262 D HN 0.516 nan 8.370 nan 0.000 0.455 263 Y N -1.053 119.137 120.300 -0.184 0.000 2.386 263 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 263 Y C -0.569 174.998 175.900 -0.555 0.000 1.002 263 Y CA -0.930 56.902 58.100 -0.447 0.000 1.068 263 Y CB 2.292 40.377 38.460 -0.626 0.000 1.203 263 Y HN -0.427 nan 8.280 nan 0.000 0.443 264 V N 2.666 122.279 119.914 -0.502 0.000 2.482 264 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 264 V C -0.981 174.903 176.094 -0.350 0.000 1.026 264 V CA -1.113 60.908 62.300 -0.465 0.000 0.856 264 V CB 1.534 32.982 31.823 -0.625 0.000 1.001 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.071 125.373 121.300 0.004 0.000 2.072 265 W HA 0.323 4.983 4.660 0.000 0.000 0.413 265 W C 1.159 177.674 176.519 -0.006 0.000 0.865 265 W CA -0.201 57.166 57.345 0.037 0.000 1.579 265 W CB 0.626 30.149 29.460 0.105 0.000 1.720 265 W HN 0.839 nan 8.180 nan 0.000 0.301 266 A N 1.828 124.721 122.820 0.121 0.000 1.972 266 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 266 A C 2.102 179.767 177.584 0.136 0.000 1.169 266 A CA 2.374 54.500 52.037 0.149 0.000 0.635 266 A CB -0.606 18.493 19.000 0.165 0.000 0.810 266 A HN 0.473 nan 8.150 nan 0.000 0.446 267 T N -4.498 110.120 114.554 0.105 0.000 3.113 267 T HA 0.368 4.718 4.350 -0.000 0.000 0.256 267 T C 1.460 176.129 174.700 -0.052 0.000 1.131 267 T CA 1.104 63.229 62.100 0.042 0.000 1.074 267 T CB -0.121 68.768 68.868 0.036 0.000 0.944 267 T HN 1.712 nan 8.240 nan 0.000 0.516 268 G N 1.512 110.295 108.800 -0.029 0.000 2.184 268 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 268 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 268 G C -0.063 174.504 174.900 -0.555 0.000 0.975 268 G CA 0.156 45.119 45.100 -0.228 0.000 0.642 268 G HN 0.610 nan 8.290 nan 0.000 0.536 269 K N 0.085 120.278 120.400 -0.344 0.000 2.265 269 K HA 0.538 4.858 4.320 -0.000 0.000 0.267 269 K C 0.762 177.254 176.600 -0.180 0.000 0.994 269 K CA -1.111 54.941 56.287 -0.392 0.000 0.860 269 K CB 0.719 33.108 32.500 -0.185 0.000 1.099 269 K HN 0.153 nan 8.250 nan 0.000 0.448 270 F N 0.708 120.586 119.950 -0.120 0.000 2.451 270 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 270 F C 1.438 177.289 175.800 0.084 0.000 1.101 270 F CA 0.364 58.274 58.000 -0.150 0.000 1.436 270 F CB 0.122 38.951 39.000 -0.285 0.000 1.074 270 F HN 0.433 nan 8.300 nan 0.000 0.553 271 N N -0.466 118.364 118.700 0.216 0.000 2.467 271 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 271 N C 0.076 175.689 175.510 0.171 0.000 1.106 271 N CA 0.531 53.687 53.050 0.177 0.000 0.892 271 N CB -0.062 38.498 38.487 0.122 0.000 0.969 271 N HN -0.011 nan 8.380 nan 0.000 0.454 272 T N 3.131 117.806 114.554 0.201 0.000 2.733 272 T HA 0.301 4.651 4.350 -0.000 0.000 0.294 272 T C -2.487 172.357 174.700 0.240 0.000 0.956 272 T CA -1.321 60.883 62.100 0.173 0.000 0.987 272 T CB 1.763 70.713 68.868 0.136 0.000 0.920 272 T HN -0.047 nan 8.240 nan 0.000 0.470 273 P HA 0.082 nan 4.420 nan 0.000 0.263 273 P C -2.293 175.010 177.300 0.004 0.000 1.175 273 P CA -0.913 62.254 63.100 0.112 0.000 0.761 273 P CB -0.205 31.530 31.700 0.058 0.000 0.794 274 P HA 0.132 nan 4.420 nan 0.000 0.275 274 P C -0.603 176.545 177.300 -0.254 0.000 1.228 274 P CA -0.052 62.758 63.100 -0.483 0.000 0.786 274 P CB 0.806 31.787 31.700 -1.198 0.000 0.927 275 D N 0.196 120.463 120.400 -0.222 0.000 2.344 275 D HA 0.272 4.911 4.640 -0.000 0.000 0.244 275 D C 0.208 176.381 176.300 -0.211 0.000 1.134 275 D CA 0.053 53.964 54.000 -0.148 0.000 0.930 275 D CB 1.070 41.818 40.800 -0.088 0.000 1.175 275 D HN 0.195 nan 8.370 nan 0.000 0.437 276 V N -2.446 117.358 119.914 -0.183 0.000 3.001 276 V HA 0.429 4.549 4.120 -0.000 0.000 0.314 276 V C -0.365 175.604 176.094 -0.208 0.000 1.099 276 V CA -0.977 61.162 62.300 -0.268 0.000 0.989 276 V CB 1.977 33.631 31.823 -0.282 0.000 1.040 276 V HN 0.508 nan 8.190 nan 0.000 0.434 277 D N 0.216 120.466 120.400 -0.251 0.000 2.751 277 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 277 D C 0.237 176.504 176.300 -0.056 0.000 1.149 277 D CA 1.033 54.922 54.000 -0.184 0.000 0.682 277 D CB -0.662 40.023 40.800 -0.193 0.000 1.068 277 D HN 0.798 nan 8.370 nan 0.000 0.429 278 Q N 0.090 119.887 119.800 -0.006 0.000 2.352 278 Q HA 0.103 4.443 4.340 -0.000 0.000 0.260 278 Q C 1.782 177.993 176.000 0.352 0.000 0.976 278 Q CA 0.296 56.190 55.803 0.151 0.000 0.881 278 Q CB 0.905 29.725 28.738 0.136 0.000 1.235 278 Q HN 0.604 nan 8.270 nan 0.000 0.419 279 E N 0.656 121.065 120.200 0.349 0.000 2.099 279 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 279 E C -0.303 176.555 176.600 0.430 0.000 0.962 279 E CA 0.483 57.108 56.400 0.375 0.000 0.826 279 E CB 0.445 30.289 29.700 0.240 0.000 0.788 279 E HN 0.361 nan 8.360 nan 0.000 0.461 280 T N 1.200 115.941 114.554 0.312 0.000 2.991 280 T HA 0.377 4.727 4.350 -0.000 0.000 0.303 280 T C -1.499 173.346 174.700 0.242 0.000 1.015 280 T CA -0.878 61.285 62.100 0.105 0.000 1.007 280 T CB 0.798 69.612 68.868 -0.090 0.000 1.034 280 T HN 0.355 nan 8.240 nan 0.000 0.446 281 W N 2.388 123.734 121.300 0.077 0.000 2.594 281 W HA 0.880 5.540 4.660 -0.000 0.000 0.365 281 W C -1.219 175.391 176.519 0.152 0.000 1.196 281 W CA -1.448 55.954 57.345 0.095 0.000 1.258 281 W CB 0.626 30.129 29.460 0.072 0.000 1.405 281 W HN 0.511 nan 8.180 nan 0.000 0.640 282 F N 1.909 121.985 119.950 0.209 0.000 2.539 282 F HA 0.630 5.157 4.527 0.000 0.000 0.318 282 F C -1.165 174.697 175.800 0.103 0.000 1.135 282 F CA -1.661 56.383 58.000 0.074 0.000 0.915 282 F CB 1.047 40.077 39.000 0.051 0.000 1.176 282 F HN 0.252 nan 8.300 nan 0.000 0.440 283 I N 8.321 128.570 120.570 -0.535 0.000 2.410 283 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 283 I C -2.367 173.361 176.117 -0.650 0.000 1.009 283 I CA -2.072 59.010 61.300 -0.363 0.000 1.111 283 I CB 2.054 39.956 38.000 -0.163 0.000 1.262 283 I HN 0.367 nan 8.210 nan 0.000 0.443 284 P HA 0.109 nan 4.420 nan 0.000 0.274 284 P C 0.172 177.394 177.300 -0.130 0.000 1.231 284 P CA -0.095 62.837 63.100 -0.280 0.000 0.790 284 P CB 0.880 32.581 31.700 0.002 0.000 0.951 285 G N 0.487 109.240 108.800 -0.078 0.000 2.321 285 G HA2 0.285 4.245 3.960 -0.000 0.000 0.237 285 G HA3 0.285 4.245 3.960 -0.000 0.000 0.237 285 G C 1.018 175.932 174.900 0.024 0.000 1.282 285 G CA 0.367 45.453 45.100 -0.023 0.000 0.886 285 G HN 0.899 nan 8.290 nan 0.000 0.528 286 G N -0.272 108.557 108.800 0.048 0.000 2.131 286 G HA2 0.288 4.248 3.960 -0.000 0.000 0.223 286 G HA3 0.288 4.248 3.960 -0.000 0.000 0.223 286 G C 0.302 175.335 174.900 0.222 0.000 0.990 286 G CA 0.677 45.874 45.100 0.161 0.000 0.671 286 G HN 2.121 nan 8.290 nan 0.000 0.521 287 A N -1.243 121.641 122.820 0.107 0.000 2.593 287 A HA 1.108 5.428 4.320 -0.000 0.000 0.290 287 A C -0.138 177.474 177.584 0.047 0.000 1.126 287 A CA 0.238 52.330 52.037 0.091 0.000 0.695 287 A CB 1.230 20.255 19.000 0.041 0.000 1.290 287 A HN 2.083 nan 8.150 nan 0.000 0.414 288 A N -0.468 122.359 122.820 0.012 0.000 2.356 288 A HA 0.928 5.248 4.320 -0.000 0.000 0.323 288 A C 0.144 177.732 177.584 0.007 0.000 1.119 288 A CA -0.065 51.988 52.037 0.026 0.000 0.790 288 A CB 1.497 20.485 19.000 -0.021 0.000 1.273 288 A HN 2.191 nan 8.150 nan 0.000 0.452 289 G N -1.039 107.824 108.800 0.105 0.000 2.658 289 G HA2 0.835 4.795 3.960 -0.000 0.000 0.292 289 G HA3 0.835 4.795 3.960 -0.000 0.000 0.292 289 G C -0.898 174.136 174.900 0.223 0.000 1.320 289 G CA -0.091 45.098 45.100 0.148 0.000 0.933 289 G HN 1.821 nan 8.290 nan 0.000 0.476 290 A N -1.027 121.962 122.820 0.282 0.000 2.488 290 A HA 0.920 5.240 4.320 -0.000 0.000 0.298 290 A C -0.501 177.299 177.584 0.360 0.000 1.044 290 A CA 0.018 52.266 52.037 0.350 0.000 0.693 290 A CB 1.578 20.795 19.000 0.362 0.000 1.272 290 A HN 2.167 nan 8.150 nan 0.000 0.402 291 A N 1.115 124.085 122.820 0.250 0.000 2.355 291 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 291 A C -1.353 176.379 177.584 0.246 0.000 1.094 291 A CA -0.403 51.647 52.037 0.022 0.000 0.764 291 A CB 0.856 19.616 19.000 -0.401 0.000 1.230 291 A HN 1.508 nan 8.150 nan 0.000 0.448 292 F N 2.416 122.439 119.950 0.121 0.000 2.444 292 F HA 0.691 5.218 4.527 -0.000 0.000 0.342 292 F C -1.258 174.650 175.800 0.181 0.000 1.121 292 F CA -0.701 57.432 58.000 0.221 0.000 0.997 292 F CB 1.362 40.577 39.000 0.359 0.000 1.130 292 F HN 0.594 nan 8.300 nan 0.000 0.454 293 Y N 3.447 123.676 120.300 -0.117 0.000 2.504 293 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 293 Y C -1.091 174.644 175.900 -0.274 0.000 1.023 293 Y CA -1.041 56.951 58.100 -0.179 0.000 1.020 293 Y CB 2.060 40.268 38.460 -0.421 0.000 1.282 293 Y HN 0.524 nan 8.280 nan 0.000 0.454 294 T N 7.061 121.143 114.554 -0.786 0.000 2.770 294 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 294 T C -0.643 173.431 174.700 -1.043 0.000 0.997 294 T CA -0.263 61.479 62.100 -0.596 0.000 0.949 294 T CB -0.389 68.341 68.868 -0.230 0.000 0.941 294 T HN 0.360 nan 8.240 nan 0.000 0.457 295 F N 2.346 121.930 119.950 -0.609 0.000 2.563 295 F HA 0.111 4.638 4.527 0.000 0.000 0.363 295 F C 1.824 177.489 175.800 -0.225 0.000 1.123 295 F CA 0.317 58.076 58.000 -0.402 0.000 1.307 295 F CB 0.703 39.583 39.000 -0.200 0.000 1.115 295 F HN 0.586 nan 8.300 nan 0.000 0.592 296 Q N 0.794 120.630 119.800 0.061 0.000 2.211 296 Q HA 0.169 4.509 4.340 -0.000 0.000 0.242 296 Q C -0.373 175.654 176.000 0.046 0.000 0.825 296 Q CA 0.034 55.854 55.803 0.028 0.000 0.951 296 Q CB 1.181 29.906 28.738 -0.023 0.000 1.130 296 Q HN 0.568 nan 8.270 nan 0.000 0.496 297 Q N 1.018 120.934 119.800 0.193 0.000 2.359 297 Q HA 0.445 4.785 4.340 -0.000 0.000 0.274 297 Q C -2.610 173.606 176.000 0.361 0.000 1.074 297 Q CA -1.824 54.047 55.803 0.113 0.000 0.810 297 Q CB 2.779 31.494 28.738 -0.038 0.000 1.342 297 Q HN -0.019 nan 8.270 nan 0.000 0.427 298 P HA 0.576 nan 4.420 nan 0.000 0.281 298 P C -0.034 177.508 177.300 0.403 0.000 1.281 298 P CA 0.183 63.490 63.100 0.347 0.000 0.811 298 P CB 1.245 33.111 31.700 0.277 0.000 1.154 299 G N -0.539 108.451 108.800 0.316 0.000 2.422 299 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.607 299 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.607 299 G C -1.357 173.703 174.900 0.266 0.000 1.270 299 G CA -0.468 44.771 45.100 0.232 0.000 0.992 299 G HN 0.693 nan 8.290 nan 0.000 0.499 300 I N 0.006 120.660 120.570 0.141 0.000 2.472 300 I HA 0.715 4.885 4.170 -0.000 0.000 0.290 300 I C -0.640 175.567 176.117 0.150 0.000 1.016 300 I CA -0.957 60.442 61.300 0.165 0.000 1.348 300 I CB 0.591 38.591 38.000 0.001 0.000 1.417 300 I HN 0.505 nan 8.210 nan 0.000 0.521 301 Y N 5.403 125.821 120.300 0.197 0.000 2.446 301 Y HA 0.666 5.216 4.550 -0.000 0.000 0.345 301 Y C 0.155 176.238 175.900 0.305 0.000 0.984 301 Y CA -0.873 57.380 58.100 0.256 0.000 1.058 301 Y CB 1.993 40.660 38.460 0.345 0.000 1.220 301 Y HN 0.577 nan 8.280 nan 0.000 0.455 302 A N 2.607 125.686 122.820 0.431 0.000 2.292 302 A HA 0.540 4.860 4.320 -0.000 0.000 0.319 302 A C -1.945 175.923 177.584 0.474 0.000 1.206 302 A CA -0.510 51.814 52.037 0.478 0.000 0.835 302 A CB 0.107 19.358 19.000 0.418 0.000 1.164 302 A HN 0.679 nan 8.150 nan 0.000 0.505 303 Y N 3.513 124.027 120.300 0.356 0.000 2.334 303 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 303 Y C -0.270 175.787 175.900 0.263 0.000 0.960 303 Y CA -0.637 57.623 58.100 0.266 0.000 1.164 303 Y CB 1.378 40.021 38.460 0.305 0.000 1.155 303 Y HN 0.833 nan 8.280 nan 0.000 0.478 304 V N 3.138 122.938 119.914 -0.189 0.000 3.130 304 V HA 0.567 4.686 4.120 -0.000 0.000 0.310 304 V C -1.012 174.977 176.094 -0.174 0.000 1.158 304 V CA -1.220 61.019 62.300 -0.101 0.000 1.029 304 V CB 2.002 33.692 31.823 -0.221 0.000 1.057 304 V HN 0.797 nan 8.190 nan 0.000 0.436 305 N N 1.270 119.926 118.700 -0.073 0.000 2.430 305 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 305 N C 0.420 175.848 175.510 -0.135 0.000 1.100 305 N CA 0.062 53.054 53.050 -0.096 0.000 0.961 305 N CB 0.388 38.828 38.487 -0.079 0.000 1.075 305 N HN 0.956 nan 8.380 nan 0.000 0.478 306 H N 2.967 121.941 119.070 -0.161 0.000 2.572 306 H HA 0.004 4.560 4.556 0.000 0.000 0.278 306 H C -0.284 174.994 175.328 -0.082 0.000 1.050 306 H CA 0.198 56.170 56.048 -0.127 0.000 1.168 306 H CB -0.036 29.623 29.762 -0.172 0.000 1.316 306 H HN 0.532 nan 8.280 nan 0.000 0.610 307 N N 1.353 120.054 118.700 0.002 0.000 2.469 307 N HA -0.010 4.730 4.740 -0.000 0.000 0.239 307 N C 1.067 176.536 175.510 -0.068 0.000 1.053 307 N CA -0.204 52.849 53.050 0.006 0.000 0.937 307 N CB 0.468 38.953 38.487 -0.003 0.000 1.163 307 N HN 0.298 nan 8.380 nan 0.000 0.509 308 L N 3.687 124.875 121.223 -0.058 0.000 2.265 308 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 308 L C 1.926 178.820 176.870 0.040 0.000 1.117 308 L CA 0.824 55.649 54.840 -0.025 0.000 0.782 308 L CB -0.130 41.951 42.059 0.036 0.000 0.914 308 L HN 0.582 nan 8.230 nan 0.000 0.441 309 I N -0.357 120.216 120.570 0.005 0.000 2.286 309 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 309 I C 2.391 178.474 176.117 -0.056 0.000 1.104 309 I CA 1.214 62.514 61.300 -0.000 0.000 1.397 309 I CB -0.270 37.725 38.000 -0.007 0.000 1.072 309 I HN 0.251 nan 8.210 nan 0.000 0.417 310 E N 1.168 121.313 120.200 -0.093 0.000 2.110 310 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 310 E C 2.349 178.798 176.600 -0.251 0.000 0.988 310 E CA 1.277 57.588 56.400 -0.149 0.000 0.804 310 E CB -0.177 29.444 29.700 -0.131 0.000 0.745 310 E HN 0.520 nan 8.360 nan 0.000 0.458 311 A N 0.682 123.310 122.820 -0.321 0.000 1.855 311 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 311 A C 1.798 178.981 177.584 -0.668 0.000 1.191 311 A CA 1.230 52.907 52.037 -0.600 0.000 0.613 311 A CB -0.565 17.929 19.000 -0.843 0.000 0.829 311 A HN 0.203 nan 8.150 nan 0.000 0.442 312 F N -1.120 118.759 119.950 -0.119 0.000 2.656 312 F HA 0.135 4.662 4.527 -0.000 0.000 0.291 312 F C 2.340 178.090 175.800 -0.084 0.000 1.122 312 F CA 0.462 58.409 58.000 -0.089 0.000 1.427 312 F CB 0.362 39.320 39.000 -0.069 0.000 1.125 312 F HN 0.100 nan 8.300 nan 0.000 0.583 313 E N -0.125 120.099 120.200 0.041 0.000 2.162 313 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 313 E C 1.931 178.484 176.600 -0.079 0.000 0.953 313 E CA 0.665 57.060 56.400 -0.008 0.000 0.849 313 E CB -0.147 29.545 29.700 -0.013 0.000 0.810 313 E HN 0.228 nan 8.360 nan 0.000 0.470 314 L N -0.697 120.452 121.223 -0.124 0.000 2.529 314 L HA 0.267 4.607 4.340 -0.000 0.000 0.223 314 L C 1.455 178.217 176.870 -0.181 0.000 1.113 314 L CA 1.154 55.893 54.840 -0.169 0.000 0.861 314 L CB -0.016 41.946 42.059 -0.162 0.000 1.012 314 L HN 0.318 nan 8.230 nan 0.000 0.461 315 G N -1.403 107.265 108.800 -0.220 0.000 2.205 315 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.180 315 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.180 315 G C 0.654 175.264 174.900 -0.484 0.000 1.004 315 G CA -0.079 44.864 45.100 -0.262 0.000 0.670 315 G HN 0.461 nan 8.290 nan 0.000 0.496 316 A N 0.264 122.710 122.820 -0.623 0.000 3.118 316 A HA 0.833 5.153 4.320 -0.000 0.000 0.256 316 A C 0.718 177.707 177.584 -0.993 0.000 1.667 316 A CA 1.230 52.593 52.037 -1.122 0.000 1.338 316 A CB -0.714 17.806 19.000 -0.799 0.000 1.127 316 A HN 2.032 nan 8.150 nan 0.000 0.634 317 A N 0.325 122.719 122.820 -0.711 0.000 2.427 317 A HA 0.838 5.158 4.320 -0.000 0.000 0.298 317 A C -0.219 177.385 177.584 0.033 0.000 1.036 317 A CA 0.177 52.066 52.037 -0.247 0.000 0.701 317 A CB 1.159 19.895 19.000 -0.440 0.000 1.250 317 A HN 1.696 nan 8.150 nan 0.000 0.412 318 A N 1.603 124.601 122.820 0.298 0.000 2.435 318 A HA 0.927 5.247 4.320 -0.000 0.000 0.296 318 A C -0.722 176.985 177.584 0.205 0.000 1.147 318 A CA -0.556 51.572 52.037 0.151 0.000 0.775 318 A CB 1.014 20.140 19.000 0.208 0.000 1.340 318 A HN 0.982 nan 8.150 nan 0.000 0.427 319 H N -1.465 117.652 119.070 0.079 0.000 2.797 319 H HA 0.625 5.181 4.556 -0.000 0.000 0.372 319 H C -1.793 173.531 175.328 -0.007 0.000 1.168 319 H CA -0.457 55.675 56.048 0.140 0.000 1.163 319 H CB 2.082 31.912 29.762 0.113 0.000 1.778 319 H HN 0.506 nan 8.280 nan 0.000 0.551 320 F N 1.061 121.156 119.950 0.242 0.000 2.520 320 F HA 0.373 4.900 4.527 -0.000 0.000 0.322 320 F C -0.300 175.573 175.800 0.121 0.000 1.103 320 F CA -0.765 57.280 58.000 0.075 0.000 0.926 320 F CB 1.795 40.796 39.000 0.001 0.000 1.154 320 F HN 0.201 nan 8.300 nan 0.000 0.453 321 K N 3.047 123.567 120.400 0.200 0.000 2.307 321 K HA 0.668 4.988 4.320 -0.000 0.000 0.263 321 K C -1.447 175.216 176.600 0.104 0.000 0.973 321 K CA -0.689 55.693 56.287 0.159 0.000 0.846 321 K CB 2.125 34.684 32.500 0.098 0.000 1.100 321 K HN 0.296 nan 8.250 nan 0.000 0.438 322 V N 2.712 122.699 119.914 0.121 0.000 2.444 322 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 322 V C 0.231 176.377 176.094 0.087 0.000 1.022 322 V CA -0.921 61.390 62.300 0.017 0.000 0.850 322 V CB 1.587 33.389 31.823 -0.035 0.000 0.992 322 V HN 0.921 nan 8.190 nan 0.000 0.426 323 T N 1.374 115.958 114.554 0.050 0.000 2.899 323 T HA 0.871 5.220 4.350 -0.000 0.000 0.284 323 T C 0.327 175.077 174.700 0.083 0.000 1.004 323 T CA 0.232 62.375 62.100 0.072 0.000 1.043 323 T CB 1.688 70.587 68.868 0.053 0.000 1.013 323 T HN 1.833 nan 8.240 nan 0.000 0.518 324 G N 0.180 109.037 108.800 0.095 0.000 2.343 324 G HA2 0.155 4.115 3.960 -0.000 0.000 0.465 324 G HA3 0.155 4.115 3.960 -0.000 0.000 0.465 324 G C -1.288 173.688 174.900 0.128 0.000 1.282 324 G CA -0.681 44.478 45.100 0.097 0.000 0.996 324 G HN 1.020 nan 8.290 nan 0.000 0.521 325 E N -0.069 120.199 120.200 0.114 0.000 2.249 325 E HA 0.353 4.703 4.350 -0.000 0.000 0.280 325 E C 0.022 176.723 176.600 0.167 0.000 1.016 325 E CA -0.917 55.566 56.400 0.139 0.000 0.830 325 E CB 0.765 30.522 29.700 0.095 0.000 1.081 325 E HN 0.577 nan 8.360 nan 0.000 0.395 326 W N 5.143 126.476 121.300 0.056 0.000 2.190 326 W HA 0.093 4.753 4.660 -0.000 0.000 0.330 326 W C -0.569 175.984 176.519 0.055 0.000 1.299 326 W CA -0.264 57.116 57.345 0.059 0.000 1.215 326 W CB 0.878 30.366 29.460 0.047 0.000 1.147 326 W HN 0.508 nan 8.180 nan 0.000 0.563 327 N N 4.398 122.625 118.700 -0.789 0.000 2.546 327 N HA 0.027 4.767 4.740 -0.000 0.000 0.238 327 N C 0.263 175.487 175.510 -0.477 0.000 0.984 327 N CA -0.035 52.733 53.050 -0.468 0.000 0.935 327 N CB 0.548 38.810 38.487 -0.375 0.000 1.122 327 N HN 0.384 nan 8.380 nan 0.000 0.510 328 D N 1.387 121.759 120.400 -0.046 0.000 2.348 328 D HA -0.126 4.514 4.640 -0.000 0.000 0.216 328 D C 0.723 177.065 176.300 0.069 0.000 0.970 328 D CA 0.558 54.652 54.000 0.157 0.000 0.889 328 D CB 0.527 41.469 40.800 0.236 0.000 0.912 328 D HN 0.606 nan 8.370 nan 0.000 0.524 329 D N 0.808 121.207 120.400 -0.002 0.000 2.103 329 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 329 D C 2.322 178.615 176.300 -0.012 0.000 0.978 329 D CA 0.508 54.509 54.000 0.001 0.000 0.829 329 D CB -0.059 40.733 40.800 -0.013 0.000 0.981 329 D HN 0.148 nan 8.370 nan 0.000 0.464 330 L N -0.941 120.239 121.223 -0.071 0.000 2.056 330 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 330 L C 1.326 178.187 176.870 -0.016 0.000 1.078 330 L CA 0.598 55.398 54.840 -0.067 0.000 0.749 330 L CB -0.077 41.897 42.059 -0.142 0.000 0.901 330 L HN 0.171 nan 8.230 nan 0.000 0.433 331 M N -1.489 118.113 119.600 0.003 0.000 2.373 331 M HA 0.313 4.793 4.480 -0.000 0.000 0.290 331 M C -1.482 175.059 176.300 0.402 0.000 1.143 331 M CA -0.162 55.250 55.300 0.187 0.000 0.949 331 M CB 2.405 35.156 32.600 0.251 0.000 1.756 331 M HN -0.241 nan 8.290 nan 0.000 0.494 332 T N 1.378 116.114 114.554 0.304 0.000 2.932 332 T HA 0.383 4.733 4.350 -0.000 0.000 0.318 332 T C -1.578 173.207 174.700 0.142 0.000 1.265 332 T CA -0.377 61.892 62.100 0.282 0.000 1.036 332 T CB 1.861 70.861 68.868 0.220 0.000 1.209 332 T HN 0.674 nan 8.240 nan 0.000 0.484 333 S N 3.271 119.012 115.700 0.069 0.000 2.411 333 S HA 0.296 4.766 4.470 -0.000 0.000 0.304 333 S C 1.442 176.055 174.600 0.021 0.000 1.098 333 S CA -0.643 57.568 58.200 0.019 0.000 1.068 333 S CB -0.196 62.980 63.200 -0.040 0.000 1.032 333 S HN 0.544 nan 8.310 nan 0.000 0.511 334 V N 5.033 124.966 119.914 0.032 0.000 2.427 334 V HA 0.051 4.171 4.120 -0.000 0.000 0.248 334 V C 0.704 176.806 176.094 0.013 0.000 1.051 334 V CA 1.121 63.437 62.300 0.027 0.000 1.048 334 V CB -0.438 31.403 31.823 0.030 0.000 0.666 334 V HN 0.732 nan 8.190 nan 0.000 0.456 335 L N 0.228 121.455 121.223 0.007 0.000 2.446 335 L HA 0.769 5.109 4.340 -0.000 0.000 0.268 335 L C -0.040 176.825 176.870 -0.009 0.000 0.975 335 L CA -0.546 54.294 54.840 -0.001 0.000 0.848 335 L CB 0.967 43.027 42.059 0.001 0.000 1.225 335 L HN 0.040 nan 8.230 nan 0.000 0.410 336 A N 5.720 128.530 122.820 -0.017 0.000 2.425 336 A HA 0.592 4.912 4.320 -0.000 0.000 0.242 336 A C -2.222 175.349 177.584 -0.022 0.000 1.077 336 A CA -0.940 51.081 52.037 -0.027 0.000 0.781 336 A CB -0.729 18.249 19.000 -0.036 0.000 1.020 336 A HN 0.676 nan 8.150 nan 0.000 0.494 337 P HA 0.065 nan 4.420 nan 0.000 0.257 337 P C -0.331 176.958 177.300 -0.018 0.000 1.162 337 P CA 1.054 64.141 63.100 -0.021 0.000 0.762 337 P CB 0.254 31.939 31.700 -0.025 0.000 0.753 338 S N 1.373 117.065 115.700 -0.014 0.000 2.588 338 S HA 0.720 5.189 4.470 -0.000 0.000 0.269 338 S C 0.080 174.674 174.600 -0.010 0.000 1.157 338 S CA -0.755 57.437 58.200 -0.012 0.000 0.824 338 S CB 1.096 64.289 63.200 -0.011 0.000 1.126 338 S HN 0.462 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925