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 1j9t_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PNLIGGHGDY 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 0.000 177.602 177.584 0.030 0.000 1.274 4 A CA 0.000 52.063 52.037 0.043 0.000 0.836 4 A CB 0.000 19.046 19.000 0.077 0.000 0.831 5 T N 0.208 114.771 114.554 0.015 0.000 2.724 5 T HA 0.440 4.792 4.350 0.004 0.000 0.324 5 T C 1.549 176.245 174.700 -0.007 0.000 1.071 5 T CA 0.502 62.604 62.100 0.004 0.000 1.061 5 T CB 0.717 69.584 68.868 -0.001 0.000 0.990 5 T HN 1.960 nan 8.240 nan 0.000 0.543 6 A N 1.042 123.854 122.820 -0.013 0.000 1.897 6 A HA 0.309 4.631 4.320 0.004 0.000 0.215 6 A C 2.688 180.248 177.584 -0.040 0.000 1.181 6 A CA 1.443 53.464 52.037 -0.027 0.000 0.620 6 A CB -1.448 17.539 19.000 -0.021 0.000 0.821 6 A HN 1.236 nan 8.150 nan 0.000 0.443 7 A N -0.080 122.721 122.820 -0.031 0.000 1.930 7 A HA -0.138 4.184 4.320 0.004 0.000 0.217 7 A C 1.884 179.443 177.584 -0.041 0.000 1.175 7 A CA 1.532 53.548 52.037 -0.035 0.000 0.627 7 A CB -0.492 18.494 19.000 -0.025 0.000 0.815 7 A HN 0.620 nan 8.150 nan 0.000 0.443 8 E N -0.200 119.980 120.200 -0.033 0.000 2.085 8 E HA -0.179 4.173 4.350 0.004 0.000 0.194 8 E C 1.864 178.428 176.600 -0.059 0.000 0.994 8 E CA 1.354 57.735 56.400 -0.032 0.000 0.801 8 E CB -0.322 29.372 29.700 -0.010 0.000 0.743 8 E HN 0.729 nan 8.360 nan 0.000 0.453 9 I N 1.045 121.559 120.570 -0.093 0.000 2.202 9 I HA -0.237 3.935 4.170 0.004 0.000 0.242 9 I C 2.563 178.564 176.117 -0.193 0.000 1.091 9 I CA 0.947 62.127 61.300 -0.201 0.000 1.368 9 I CB -0.356 37.478 38.000 -0.277 0.000 1.058 9 I HN 0.055 nan 8.210 nan 0.000 0.410 10 A N 0.684 123.423 122.820 -0.135 0.000 2.019 10 A HA -0.057 4.265 4.320 0.004 0.000 0.219 10 A C 2.400 179.931 177.584 -0.088 0.000 1.164 10 A CA 1.699 53.670 52.037 -0.110 0.000 0.644 10 A CB -0.588 18.364 19.000 -0.079 0.000 0.805 10 A HN 0.453 nan 8.150 nan 0.000 0.449 11 A N -0.727 122.048 122.820 -0.075 0.000 2.169 11 A HA 0.395 4.717 4.320 0.004 0.000 0.212 11 A C 0.949 178.500 177.584 -0.057 0.000 1.153 11 A CA -0.236 51.767 52.037 -0.056 0.000 0.756 11 A CB -0.349 18.626 19.000 -0.041 0.000 0.813 11 A HN 0.434 nan 8.150 nan 0.000 0.471 12 L N 0.902 122.082 121.223 -0.072 0.000 2.506 12 L HA 0.107 4.449 4.340 0.004 0.000 0.281 12 L C -2.201 174.634 176.870 -0.058 0.000 1.228 12 L CA -1.414 53.390 54.840 -0.059 0.000 0.850 12 L CB 0.029 42.043 42.059 -0.075 0.000 1.110 12 L HN 0.096 nan 8.230 nan 0.000 0.496 13 P HA 0.203 nan 4.420 nan 0.000 0.271 13 P C -0.964 176.302 177.300 -0.057 0.000 1.216 13 P CA -0.320 62.753 63.100 -0.045 0.000 0.776 13 P CB 0.676 32.355 31.700 -0.035 0.000 0.881 14 R N 1.890 122.350 120.500 -0.066 0.000 2.460 14 R HA 0.495 4.837 4.340 0.004 0.000 0.303 14 R C -0.355 175.893 176.300 -0.087 0.000 0.968 14 R CA -0.456 55.595 56.100 -0.082 0.000 0.889 14 R CB 1.068 31.318 30.300 -0.084 0.000 1.123 14 R HN 0.423 nan 8.270 nan 0.000 0.455 15 Q N 2.361 122.092 119.800 -0.116 0.000 2.274 15 Q HA 0.316 4.658 4.340 0.004 0.000 0.268 15 Q C -1.167 174.713 176.000 -0.200 0.000 1.015 15 Q CA -0.693 55.033 55.803 -0.129 0.000 0.775 15 Q CB 1.381 30.055 28.738 -0.107 0.000 1.256 15 Q HN 0.412 nan 8.270 nan 0.000 0.442 16 K N 2.200 122.496 120.400 -0.172 0.000 2.234 16 K HA 0.443 4.765 4.320 0.004 0.000 0.282 16 K C -0.905 175.555 176.600 -0.233 0.000 1.039 16 K CA -0.411 55.751 56.287 -0.210 0.000 0.928 16 K CB 1.610 34.034 32.500 -0.127 0.000 1.039 16 K HN 0.312 nan 8.250 nan 0.000 0.470 17 V N 3.141 122.836 119.914 -0.366 0.000 2.555 17 V HA 0.171 4.293 4.120 0.004 0.000 0.302 17 V C -0.335 175.663 176.094 -0.160 0.000 1.038 17 V CA -0.924 61.186 62.300 -0.317 0.000 0.887 17 V CB 1.732 33.205 31.823 -0.584 0.000 0.991 17 V HN 0.724 nan 8.190 nan 0.000 0.434 18 E N 4.240 124.406 120.200 -0.057 0.000 2.200 18 E HA 0.479 4.832 4.350 0.004 0.000 0.283 18 E C -0.863 175.783 176.600 0.076 0.000 1.015 18 E CA -0.392 56.022 56.400 0.023 0.000 0.819 18 E CB 1.555 31.275 29.700 0.034 0.000 1.081 18 E HN 0.467 nan 8.360 nan 0.000 0.397 19 L N 2.611 123.907 121.223 0.122 0.000 2.456 19 L HA 0.397 4.739 4.340 0.004 0.000 0.257 19 L C 0.121 177.098 176.870 0.178 0.000 1.162 19 L CA -0.703 54.242 54.840 0.175 0.000 0.808 19 L CB 0.741 42.898 42.059 0.164 0.000 1.136 19 L HN 0.354 nan 8.230 nan 0.000 0.466 20 V N -2.693 117.356 119.914 0.224 0.000 3.040 20 V HA 0.529 4.652 4.120 0.004 0.000 0.312 20 V C -0.922 175.306 176.094 0.223 0.000 1.115 20 V CA -1.091 61.328 62.300 0.199 0.000 0.998 20 V CB 1.982 33.931 31.823 0.210 0.000 1.042 20 V HN 0.537 nan 8.190 nan 0.000 0.433 21 D N 2.722 123.247 120.400 0.208 0.000 2.341 21 D HA 0.418 5.060 4.640 0.004 0.000 0.245 21 D C -2.514 173.954 176.300 0.280 0.000 1.106 21 D CA -1.174 52.956 54.000 0.217 0.000 0.905 21 D CB 1.126 42.029 40.800 0.171 0.000 1.202 21 D HN 0.482 nan 8.370 nan 0.000 0.426 22 P HA 0.059 nan 4.420 nan 0.000 0.270 22 P C -1.761 175.578 177.300 0.065 0.000 1.223 22 P CA -0.828 62.344 63.100 0.120 0.000 0.785 22 P CB 0.193 31.891 31.700 -0.003 0.000 0.923 23 P HA -0.002 nan 4.420 nan 0.000 0.245 23 P C -0.207 176.995 177.300 -0.164 0.000 1.212 23 P CA 0.538 63.486 63.100 -0.253 0.000 0.774 23 P CB 0.083 31.506 31.700 -0.461 0.000 0.999 24 F N 0.106 120.162 119.950 0.176 0.000 2.403 24 F HA 0.241 4.770 4.527 0.003 0.000 0.320 24 F C 1.117 177.000 175.800 0.138 0.000 1.176 24 F CA -0.458 57.634 58.000 0.154 0.000 1.206 24 F CB 0.353 39.428 39.000 0.124 0.000 1.235 24 F HN -0.358 nan 8.300 nan 0.000 0.565 25 V N 0.744 120.823 119.914 0.275 0.000 2.656 25 V HA 0.214 4.336 4.120 0.004 0.000 0.307 25 V C -0.045 176.159 176.094 0.184 0.000 1.051 25 V CA -1.105 61.293 62.300 0.164 0.000 0.893 25 V CB 1.506 33.360 31.823 0.051 0.000 0.999 25 V HN 0.812 nan 8.190 nan 0.000 0.426 26 H N 2.785 121.990 119.070 0.225 0.000 2.822 26 H HA 0.460 5.018 4.556 0.004 0.000 0.373 26 H C 0.226 175.736 175.328 0.302 0.000 1.223 26 H CA 0.045 56.230 56.048 0.230 0.000 1.436 26 H CB 0.884 30.783 29.762 0.228 0.000 1.439 26 H HN 0.789 nan 8.280 nan 0.000 0.618 27 A N 3.172 126.205 122.820 0.356 0.000 2.511 27 A HA 0.198 4.521 4.320 0.004 0.000 0.242 27 A C 0.150 177.942 177.584 0.347 0.000 1.069 27 A CA 0.361 52.538 52.037 0.234 0.000 0.763 27 A CB -0.387 18.706 19.000 0.156 0.000 1.001 27 A HN 1.046 nan 8.150 nan 0.000 0.498 28 H N -0.282 118.856 119.070 0.113 0.000 2.967 28 H HA 0.649 5.208 4.556 0.004 0.000 0.318 28 H C -1.342 174.053 175.328 0.111 0.000 1.375 28 H CA -0.204 55.925 56.048 0.136 0.000 1.132 28 H CB 0.816 30.626 29.762 0.080 0.000 1.848 28 H HN 0.588 nan 8.280 nan 0.000 0.524 29 S N -0.315 115.514 115.700 0.216 0.000 2.501 29 S HA 0.181 4.653 4.470 0.004 0.000 0.301 29 S C 0.783 175.544 174.600 0.268 0.000 1.096 29 S CA -0.476 57.782 58.200 0.097 0.000 1.063 29 S CB 1.796 65.033 63.200 0.062 0.000 1.042 29 S HN 0.671 nan 8.310 nan 0.000 0.494 30 Q N 1.827 121.670 119.800 0.072 0.000 2.049 30 Q HA 0.045 4.387 4.340 0.004 0.000 0.198 30 Q C 0.128 176.246 176.000 0.197 0.000 0.971 30 Q CA 1.020 56.875 55.803 0.086 0.000 0.833 30 Q CB 0.004 28.596 28.738 -0.243 0.000 0.896 30 Q HN 0.539 nan 8.270 nan 0.000 0.434 31 V N 1.648 121.587 119.914 0.041 0.000 2.498 31 V HA 0.280 4.402 4.120 0.004 0.000 0.279 31 V C 0.070 176.068 176.094 -0.160 0.000 1.048 31 V CA -0.640 61.648 62.300 -0.020 0.000 0.967 31 V CB 0.941 32.730 31.823 -0.056 0.000 0.988 31 V HN 0.279 nan 8.190 nan 0.000 0.473 32 A N 4.693 127.275 122.820 -0.396 0.000 2.520 32 A HA 0.210 4.533 4.320 0.004 0.000 0.235 32 A C 0.329 177.731 177.584 -0.303 0.000 1.065 32 A CA 0.047 51.658 52.037 -0.710 0.000 0.764 32 A CB -0.012 18.654 19.000 -0.557 0.000 1.002 32 A HN 0.881 nan 8.150 nan 0.000 0.502 33 E N 0.911 120.966 120.200 -0.242 0.000 2.121 33 E HA 0.490 4.842 4.350 0.004 0.000 0.255 33 E C 0.420 176.966 176.600 -0.089 0.000 0.906 33 E CA 0.374 56.703 56.400 -0.119 0.000 0.745 33 E CB 0.981 30.637 29.700 -0.073 0.000 1.155 33 E HN 1.399 nan 8.360 nan 0.000 0.424 34 G N 1.988 110.743 108.800 -0.075 0.000 2.757 34 G HA2 -0.130 3.833 3.960 0.004 0.000 0.638 34 G HA3 -0.130 3.833 3.960 0.004 0.000 0.638 34 G C 0.297 175.166 174.900 -0.052 0.000 1.344 34 G CA -0.783 44.286 45.100 -0.052 0.000 0.855 34 G HN 0.647 nan 8.290 nan 0.000 0.537 35 G N -0.231 108.551 108.800 -0.031 0.000 2.553 35 G HA2 0.643 4.606 3.960 0.004 0.000 0.278 35 G HA3 0.643 4.606 3.960 0.004 0.000 0.278 35 G C -2.114 172.782 174.900 -0.007 0.000 1.349 35 G CA -0.279 44.809 45.100 -0.019 0.000 1.037 35 G HN 0.700 nan 8.290 nan 0.000 0.508 36 P HA 0.138 nan 4.420 nan 0.000 0.263 36 P C -0.446 176.890 177.300 0.060 0.000 1.175 36 P CA 0.690 63.820 63.100 0.049 0.000 0.761 36 P CB 0.454 32.206 31.700 0.087 0.000 0.794 37 K N 0.986 121.428 120.400 0.070 0.000 2.444 37 K HA 0.553 4.875 4.320 0.004 0.000 0.252 37 K C -1.240 175.403 176.600 0.071 0.000 0.993 37 K CA -1.060 55.253 56.287 0.043 0.000 0.847 37 K CB 2.003 34.506 32.500 0.005 0.000 1.340 37 K HN -0.015 nan 8.250 nan 0.000 0.446 38 V N 2.661 122.577 119.914 0.004 0.000 2.304 38 V HA 0.156 4.278 4.120 0.004 0.000 0.269 38 V C -0.508 175.531 176.094 -0.092 0.000 1.036 38 V CA -0.771 61.515 62.300 -0.023 0.000 0.840 38 V CB 1.066 32.831 31.823 -0.098 0.000 1.036 38 V HN 0.428 nan 8.190 nan 0.000 0.466 39 V N 5.439 125.282 119.914 -0.118 0.000 2.408 39 V HA 0.255 4.377 4.120 0.004 0.000 0.267 39 V C 0.385 176.252 176.094 -0.378 0.000 1.047 39 V CA -0.462 61.684 62.300 -0.257 0.000 0.937 39 V CB 0.802 32.498 31.823 -0.211 0.000 0.999 39 V HN 0.859 nan 8.190 nan 0.000 0.472 40 E N 4.774 124.705 120.200 -0.447 0.000 2.174 40 E HA 0.594 4.947 4.350 0.004 0.000 0.282 40 E C -1.225 175.053 176.600 -0.537 0.000 0.992 40 E CA -0.184 56.002 56.400 -0.357 0.000 0.803 40 E CB 1.397 30.975 29.700 -0.204 0.000 1.090 40 E HN 0.550 nan 8.360 nan 0.000 0.396 41 F N 0.531 120.435 119.950 -0.077 0.000 2.593 41 F HA 0.484 5.014 4.527 0.003 0.000 0.320 41 F C 0.238 176.018 175.800 -0.033 0.000 1.060 41 F CA -0.766 57.193 58.000 -0.068 0.000 0.940 41 F CB 2.426 41.382 39.000 -0.072 0.000 1.268 41 F HN 0.154 nan 8.300 nan 0.000 0.475 42 T N 3.116 117.783 114.554 0.189 0.000 2.881 42 T HA 0.629 4.981 4.350 0.004 0.000 0.290 42 T C -0.744 174.023 174.700 0.112 0.000 1.000 42 T CA -0.658 61.511 62.100 0.116 0.000 0.978 42 T CB 1.258 70.168 68.868 0.070 0.000 0.997 42 T HN 0.397 nan 8.240 nan 0.000 0.443 43 M N 2.901 122.561 119.600 0.100 0.000 2.326 43 M HA 0.495 4.977 4.480 0.004 0.000 0.292 43 M C -1.094 175.268 176.300 0.103 0.000 1.081 43 M CA -0.987 54.378 55.300 0.108 0.000 0.919 43 M CB 2.489 35.160 32.600 0.119 0.000 1.634 43 M HN 0.247 nan 8.290 nan 0.000 0.451 44 V N 4.150 124.114 119.914 0.082 0.000 2.427 44 V HA 0.465 4.587 4.120 0.004 0.000 0.286 44 V C 0.020 176.126 176.094 0.019 0.000 1.034 44 V CA -0.635 61.693 62.300 0.046 0.000 0.893 44 V CB 1.732 33.575 31.823 0.033 0.000 0.982 44 V HN 0.702 nan 8.190 nan 0.000 0.452 45 I N 4.259 124.800 120.570 -0.050 0.000 2.395 45 I HA 0.319 4.491 4.170 0.004 0.000 0.289 45 I C 0.288 176.306 176.117 -0.165 0.000 1.023 45 I CA 0.087 61.273 61.300 -0.191 0.000 1.350 45 I CB 0.684 38.430 38.000 -0.423 0.000 1.409 45 I HN 0.652 nan 8.210 nan 0.000 0.507 46 E N 6.103 126.206 120.200 -0.163 0.000 2.191 46 E HA 0.351 4.703 4.350 0.004 0.000 0.263 46 E C -1.204 175.327 176.600 -0.115 0.000 0.881 46 E CA -0.675 55.665 56.400 -0.101 0.000 0.757 46 E CB 1.864 31.535 29.700 -0.048 0.000 1.147 46 E HN 0.504 nan 8.360 nan 0.000 0.414 47 E N 3.507 123.663 120.200 -0.073 0.000 2.134 47 E HA 0.300 4.652 4.350 0.004 0.000 0.278 47 E C -0.690 175.904 176.600 -0.010 0.000 0.959 47 E CA -0.486 55.888 56.400 -0.044 0.000 0.783 47 E CB 1.075 30.773 29.700 -0.002 0.000 1.095 47 E HN 0.362 nan 8.360 nan 0.000 0.399 48 K N 1.424 121.817 120.400 -0.012 0.000 2.587 48 K HA 0.368 4.690 4.320 0.004 0.000 0.276 48 K C -1.147 175.418 176.600 -0.059 0.000 0.956 48 K CA -1.104 55.174 56.287 -0.014 0.000 0.857 48 K CB 1.345 33.829 32.500 -0.026 0.000 1.431 48 K HN 0.054 nan 8.250 nan 0.000 0.420 49 K N 2.523 122.861 120.400 -0.104 0.000 2.322 49 K HA 0.369 4.691 4.320 0.004 0.000 0.283 49 K C 0.057 176.558 176.600 -0.165 0.000 1.042 49 K CA -0.426 55.724 56.287 -0.227 0.000 0.958 49 K CB 0.408 32.744 32.500 -0.273 0.000 0.984 49 K HN 0.625 nan 8.250 nan 0.000 0.473 50 I N -1.578 118.873 120.570 -0.197 0.000 2.828 50 I HA 0.442 4.614 4.170 0.004 0.000 0.302 50 I C -0.626 175.365 176.117 -0.209 0.000 1.101 50 I CA -1.429 59.773 61.300 -0.163 0.000 1.031 50 I CB 1.895 39.815 38.000 -0.134 0.000 1.231 50 I HN 0.079 nan 8.210 nan 0.000 0.427 51 V N 4.873 124.687 119.914 -0.167 0.000 2.439 51 V HA 0.292 4.414 4.120 0.004 0.000 0.282 51 V C 0.948 176.925 176.094 -0.195 0.000 1.039 51 V CA -0.347 61.846 62.300 -0.179 0.000 0.913 51 V CB 1.457 33.210 31.823 -0.116 0.000 0.983 51 V HN 0.812 nan 8.190 nan 0.000 0.460 52 I N 0.281 120.685 120.570 -0.278 0.000 4.018 52 I HA 0.432 4.604 4.170 0.004 0.000 0.337 52 I C 0.152 176.169 176.117 -0.166 0.000 1.327 52 I CA -0.082 61.057 61.300 -0.268 0.000 1.100 52 I CB 0.486 38.181 38.000 -0.507 0.000 1.025 52 I HN 0.668 nan 8.210 nan 0.000 0.396 53 D N -0.166 120.157 120.400 -0.127 0.000 2.752 53 D HA 0.110 4.752 4.640 0.004 0.000 0.313 53 D C -0.064 176.222 176.300 -0.023 0.000 1.225 53 D CA -0.232 53.748 54.000 -0.033 0.000 0.976 53 D CB 0.289 41.120 40.800 0.053 0.000 1.443 53 D HN 0.027 nan 8.370 nan 0.000 0.515 54 D N -1.151 119.251 120.400 0.004 0.000 2.349 54 D HA 0.162 4.804 4.640 0.004 0.000 0.224 54 D C 0.958 177.266 176.300 0.012 0.000 1.029 54 D CA 0.367 54.370 54.000 0.004 0.000 0.879 54 D CB -0.247 40.558 40.800 0.009 0.000 0.906 54 D HN 0.439 nan 8.370 nan 0.000 0.528 55 A N -0.350 122.484 122.820 0.024 0.000 2.465 55 A HA 0.620 4.942 4.320 0.004 0.000 0.255 55 A C 1.740 179.338 177.584 0.024 0.000 1.274 55 A CA 0.090 52.152 52.037 0.041 0.000 0.920 55 A CB -0.333 18.724 19.000 0.096 0.000 1.033 55 A HN 0.451 nan 8.150 nan 0.000 0.516 56 G N -0.417 108.375 108.800 -0.013 0.000 2.143 56 G HA2 -0.242 3.721 3.960 0.004 0.000 0.248 56 G HA3 -0.242 3.721 3.960 0.004 0.000 0.248 56 G C 0.359 175.222 174.900 -0.061 0.000 0.991 56 G CA 0.445 45.524 45.100 -0.035 0.000 0.689 56 G HN 0.606 nan 8.290 nan 0.000 0.522 57 T N 1.315 115.815 114.554 -0.089 0.000 2.902 57 T HA 0.392 4.744 4.350 0.004 0.000 0.301 57 T C 0.471 175.020 174.700 -0.251 0.000 1.012 57 T CA 0.586 62.581 62.100 -0.175 0.000 1.151 57 T CB 1.006 69.653 68.868 -0.368 0.000 0.946 57 T HN 0.479 nan 8.240 nan 0.000 0.542 58 E N 1.463 121.538 120.200 -0.208 0.000 2.212 58 E HA 0.652 5.005 4.350 0.004 0.000 0.270 58 E C -0.942 175.493 176.600 -0.276 0.000 0.956 58 E CA -0.899 55.358 56.400 -0.238 0.000 0.825 58 E CB 1.869 31.462 29.700 -0.178 0.000 1.167 58 E HN 0.243 nan 8.360 nan 0.000 0.400 59 V N 2.075 121.784 119.914 -0.342 0.000 2.808 59 V HA 0.111 4.233 4.120 0.004 0.000 0.308 59 V C -0.853 175.084 176.094 -0.262 0.000 1.099 59 V CA -0.848 61.266 62.300 -0.309 0.000 0.920 59 V CB 1.961 33.425 31.823 -0.598 0.000 1.014 59 V HN 0.703 nan 8.190 nan 0.000 0.425 60 H N 3.582 122.618 119.070 -0.057 0.000 3.008 60 H HA 0.478 5.036 4.556 0.004 0.000 0.268 60 H C 0.451 175.728 175.328 -0.084 0.000 1.323 60 H CA 0.220 56.244 56.048 -0.040 0.000 1.401 60 H CB 1.112 30.884 29.762 0.017 0.000 1.556 60 H HN 0.804 nan 8.280 nan 0.000 0.502 61 A N 4.088 126.885 122.820 -0.038 0.000 2.351 61 A HA 0.457 4.779 4.320 0.004 0.000 0.257 61 A C 0.372 177.908 177.584 -0.080 0.000 1.087 61 A CA -0.362 51.653 52.037 -0.037 0.000 0.798 61 A CB 0.498 19.486 19.000 -0.021 0.000 1.033 61 A HN 0.710 nan 8.150 nan 0.000 0.488 62 M N 1.715 121.239 119.600 -0.127 0.000 2.053 62 M HA 0.512 4.994 4.480 0.004 0.000 0.297 62 M C -0.396 175.772 176.300 -0.219 0.000 0.921 62 M CA -0.028 55.149 55.300 -0.206 0.000 0.918 62 M CB 1.849 34.280 32.600 -0.282 0.000 1.499 62 M HN 0.740 nan 8.290 nan 0.000 0.422 63 A N 3.035 125.725 122.820 -0.218 0.000 2.343 63 A HA 0.822 5.144 4.320 0.004 0.000 0.308 63 A C -1.101 176.401 177.584 -0.137 0.000 1.092 63 A CA -0.538 51.414 52.037 -0.141 0.000 0.751 63 A CB 0.722 19.704 19.000 -0.029 0.000 1.203 63 A HN 0.669 nan 8.150 nan 0.000 0.452 64 F N 2.118 122.073 119.950 0.008 0.000 2.543 64 F HA 0.181 4.711 4.527 0.004 0.000 0.375 64 F C 1.428 177.255 175.800 0.045 0.000 1.075 64 F CA 1.105 59.125 58.000 0.034 0.000 1.225 64 F CB 0.273 39.364 39.000 0.151 0.000 1.099 64 F HN 0.838 nan 8.300 nan 0.000 0.561 65 N N 2.158 120.983 118.700 0.209 0.000 2.708 65 N HA -0.225 4.518 4.740 0.004 0.000 0.251 65 N C 1.000 176.569 175.510 0.099 0.000 1.123 65 N CA 1.265 54.399 53.050 0.140 0.000 0.739 65 N CB -1.051 37.532 38.487 0.160 0.000 1.113 65 N HN 1.115 nan 8.380 nan 0.000 0.561 66 G N -2.454 106.385 108.800 0.065 0.000 2.168 66 G HA2 -0.314 3.648 3.960 0.004 0.000 0.263 66 G HA3 -0.314 3.648 3.960 0.004 0.000 0.263 66 G C 0.158 175.089 174.900 0.051 0.000 0.977 66 G CA 1.500 46.623 45.100 0.038 0.000 0.659 66 G HN 1.371 nan 8.290 nan 0.000 0.533 67 T N -2.969 111.636 114.554 0.085 0.000 2.916 67 T HA 0.727 5.079 4.350 0.004 0.000 0.292 67 T C -0.706 174.048 174.700 0.089 0.000 1.055 67 T CA -0.544 61.605 62.100 0.083 0.000 1.009 67 T CB 3.061 71.990 68.868 0.102 0.000 1.118 67 T HN 0.820 nan 8.240 nan 0.000 0.497 68 V N 3.922 123.875 119.914 0.064 0.000 2.409 68 V HA 0.483 4.605 4.120 0.004 0.000 0.290 68 V C -2.077 174.017 176.094 -0.000 0.000 1.017 68 V CA -1.821 60.510 62.300 0.052 0.000 0.841 68 V CB 1.550 33.426 31.823 0.088 0.000 1.003 68 V HN 0.859 nan 8.190 nan 0.000 0.426 69 P HA 0.220 nan 4.420 nan 0.000 0.277 69 P C 0.317 177.684 177.300 0.112 0.000 1.276 69 P CA 0.022 63.122 63.100 -0.000 0.000 0.788 69 P CB 0.989 32.639 31.700 -0.083 0.000 1.114 70 G N 0.226 109.131 108.800 0.175 0.000 2.606 70 G HA2 0.327 4.290 3.960 0.004 0.000 0.252 70 G HA3 0.327 4.290 3.960 0.004 0.000 0.252 70 G C -2.266 172.814 174.900 0.301 0.000 1.206 70 G CA -1.068 44.211 45.100 0.297 0.000 0.861 70 G HN 0.430 nan 8.290 nan 0.000 0.561 71 P HA 0.093 nan 4.420 nan 0.000 0.272 71 P C -0.440 176.981 177.300 0.202 0.000 1.230 71 P CA -0.483 62.774 63.100 0.261 0.000 0.788 71 P CB 1.200 33.019 31.700 0.199 0.000 0.949 72 L N 2.899 124.196 121.223 0.122 0.000 2.313 72 L HA 0.292 4.634 4.340 0.004 0.000 0.282 72 L C 0.191 177.047 176.870 -0.023 0.000 1.092 72 L CA 0.078 54.855 54.840 -0.103 0.000 0.831 72 L CB -0.094 41.817 42.059 -0.247 0.000 1.159 72 L HN 0.302 nan 8.230 nan 0.000 0.442 73 M N 5.182 124.713 119.600 -0.116 0.000 2.238 73 M HA 0.463 4.945 4.480 0.004 0.000 0.350 73 M C -1.040 175.241 176.300 -0.032 0.000 1.138 73 M CA -0.631 54.512 55.300 -0.261 0.000 1.040 73 M CB 1.721 33.826 32.600 -0.825 0.000 1.639 73 M HN 0.293 nan 8.290 nan 0.000 0.451 74 V N 4.610 124.674 119.914 0.251 0.000 2.448 74 V HA 0.750 4.872 4.120 0.004 0.000 0.295 74 V C -0.237 175.965 176.094 0.181 0.000 1.025 74 V CA -0.698 61.612 62.300 0.016 0.000 0.859 74 V CB 1.619 33.183 31.823 -0.432 0.000 0.988 74 V HN 0.761 nan 8.190 nan 0.000 0.431 75 V N 1.830 121.756 119.914 0.020 0.000 3.165 75 V HA 0.737 4.859 4.120 0.004 0.000 0.309 75 V C -1.170 174.831 176.094 -0.156 0.000 1.267 75 V CA -0.912 61.410 62.300 0.037 0.000 1.067 75 V CB 2.300 34.152 31.823 0.048 0.000 1.082 75 V HN 0.829 nan 8.190 nan 0.000 0.451 76 H N -0.226 118.870 119.070 0.044 0.000 2.621 76 H HA 0.573 5.131 4.556 0.004 0.000 0.360 76 H C -0.203 175.129 175.328 0.008 0.000 1.163 76 H CA -0.255 55.817 56.048 0.041 0.000 1.194 76 H CB 1.433 31.216 29.762 0.035 0.000 1.649 76 H HN 0.917 nan 8.280 nan 0.000 0.532 77 Q N 1.451 121.331 119.800 0.133 0.000 2.304 77 Q HA -0.128 4.214 4.340 0.004 0.000 0.315 77 Q C -0.375 175.630 176.000 0.008 0.000 1.075 77 Q CA 0.764 56.603 55.803 0.061 0.000 0.988 77 Q CB 0.127 28.915 28.738 0.084 0.000 1.146 77 Q HN 0.747 nan 8.270 nan 0.000 0.383 78 D N 1.589 121.939 120.400 -0.082 0.000 3.006 78 D HA -0.162 4.480 4.640 0.004 0.000 0.205 78 D C -0.848 175.309 176.300 -0.239 0.000 1.075 78 D CA 1.159 55.056 54.000 -0.171 0.000 1.000 78 D CB -0.634 40.116 40.800 -0.083 0.000 1.097 78 D HN 0.595 nan 8.370 nan 0.000 0.426 79 D N -0.976 119.326 120.400 -0.164 0.000 2.411 79 D HA 0.350 4.992 4.640 0.004 0.000 0.251 79 D C 0.280 176.388 176.300 -0.320 0.000 1.201 79 D CA 0.115 54.054 54.000 -0.103 0.000 0.996 79 D CB 0.325 41.117 40.800 -0.013 0.000 1.101 79 D HN -0.005 nan 8.370 nan 0.000 0.504 80 Y N -0.089 120.106 120.300 -0.176 0.000 2.393 80 Y HA 0.407 4.959 4.550 0.004 0.000 0.341 80 Y C -0.005 175.665 175.900 -0.383 0.000 0.988 80 Y CA -0.806 57.121 58.100 -0.289 0.000 1.078 80 Y CB 1.469 39.808 38.460 -0.201 0.000 1.203 80 Y HN 0.084 nan 8.280 nan 0.000 0.453 81 L N 3.569 124.438 121.223 -0.590 0.000 2.265 81 L HA 0.464 4.806 4.340 0.004 0.000 0.289 81 L C -0.580 176.052 176.870 -0.397 0.000 1.033 81 L CA -0.395 54.114 54.840 -0.552 0.000 0.814 81 L CB 0.848 42.314 42.059 -0.989 0.000 1.203 81 L HN 0.727 nan 8.230 nan 0.000 0.423 82 E N 5.924 126.034 120.200 -0.149 0.000 2.101 82 E HA 0.276 4.628 4.350 0.004 0.000 0.260 82 E C -1.502 175.112 176.600 0.024 0.000 0.897 82 E CA -0.523 55.836 56.400 -0.069 0.000 0.744 82 E CB 1.196 30.853 29.700 -0.072 0.000 1.140 82 E HN 0.562 nan 8.360 nan 0.000 0.419 83 L N 4.476 125.745 121.223 0.076 0.000 2.282 83 L HA 0.453 4.795 4.340 0.004 0.000 0.288 83 L C -0.776 176.163 176.870 0.116 0.000 1.033 83 L CA -0.287 54.641 54.840 0.147 0.000 0.807 83 L CB 1.679 43.875 42.059 0.229 0.000 1.209 83 L HN 0.529 nan 8.230 nan 0.000 0.423 84 T N 6.138 120.752 114.554 0.100 0.000 2.733 84 T HA 0.372 4.724 4.350 0.004 0.000 0.294 84 T C -0.376 174.379 174.700 0.091 0.000 0.956 84 T CA -0.215 61.933 62.100 0.079 0.000 0.987 84 T CB 0.940 69.841 68.868 0.055 0.000 0.920 84 T HN 0.361 nan 8.240 nan 0.000 0.470 85 L N 6.015 127.296 121.223 0.096 0.000 2.305 85 L HA 0.659 5.001 4.340 0.004 0.000 0.284 85 L C -1.089 175.834 176.870 0.088 0.000 1.013 85 L CA -0.497 54.408 54.840 0.108 0.000 0.819 85 L CB 0.765 42.906 42.059 0.137 0.000 1.227 85 L HN 0.588 nan 8.230 nan 0.000 0.417 86 I N 4.557 125.172 120.570 0.075 0.000 2.404 86 I HA 0.401 4.573 4.170 0.004 0.000 0.293 86 I C -0.463 175.675 176.117 0.035 0.000 0.992 86 I CA -0.576 60.756 61.300 0.053 0.000 1.149 86 I CB 1.720 39.746 38.000 0.044 0.000 1.315 86 I HN 0.549 nan 8.210 nan 0.000 0.446 87 N N 8.022 126.747 118.700 0.042 0.000 2.626 87 N HA 0.415 5.157 4.740 0.004 0.000 0.242 87 N C -2.758 172.776 175.510 0.041 0.000 1.005 87 N CA -2.200 50.874 53.050 0.040 0.000 0.905 87 N CB 1.185 39.736 38.487 0.107 0.000 1.128 87 N HN 0.132 nan 8.380 nan 0.000 0.512 88 P HA -0.014 nan 4.420 nan 0.000 0.266 88 P C 0.598 177.917 177.300 0.031 0.000 1.193 88 P CA 0.185 63.299 63.100 0.023 0.000 0.770 88 P CB 0.505 32.213 31.700 0.013 0.000 0.836 89 E N 0.795 121.012 120.200 0.028 0.000 2.409 89 E HA -0.153 4.199 4.350 0.004 0.000 0.198 89 E C 0.730 177.346 176.600 0.028 0.000 1.024 89 E CA 1.328 57.745 56.400 0.029 0.000 0.861 89 E CB -0.773 28.942 29.700 0.024 0.000 0.788 89 E HN 0.461 nan 8.360 nan 0.000 0.521 90 T N -1.594 112.974 114.554 0.025 0.000 3.085 90 T HA 0.016 4.369 4.350 0.004 0.000 0.263 90 T C 0.780 175.497 174.700 0.029 0.000 1.127 90 T CA -0.087 62.027 62.100 0.024 0.000 1.103 90 T CB -0.178 68.702 68.868 0.019 0.000 0.921 90 T HN -0.020 nan 8.240 nan 0.000 0.510 91 N N 2.011 120.733 118.700 0.036 0.000 2.408 91 N HA 0.322 5.064 4.740 0.004 0.000 0.260 91 N C 1.199 176.740 175.510 0.052 0.000 1.242 91 N CA 0.446 53.527 53.050 0.052 0.000 0.959 91 N CB 1.350 39.886 38.487 0.081 0.000 1.201 91 N HN 0.468 nan 8.380 nan 0.000 0.511 92 T N -3.295 111.290 114.554 0.052 0.000 3.058 92 T HA 0.371 4.723 4.350 0.004 0.000 0.278 92 T C 0.393 175.102 174.700 0.015 0.000 0.974 92 T CA -0.118 62.002 62.100 0.033 0.000 0.893 92 T CB -0.192 68.693 68.868 0.028 0.000 1.138 92 T HN 0.197 nan 8.240 nan 0.000 0.529 93 L N 2.179 123.399 121.223 -0.005 0.000 2.313 93 L HA 0.719 5.062 4.340 0.004 0.000 0.268 93 L C 0.213 176.934 176.870 -0.248 0.000 1.010 93 L CA -1.659 53.108 54.840 -0.123 0.000 0.814 93 L CB 1.927 43.835 42.059 -0.252 0.000 1.304 93 L HN 0.242 nan 8.230 nan 0.000 0.441 94 M N -0.277 119.184 119.600 -0.233 0.000 2.249 94 M HA 0.507 4.989 4.480 0.004 0.000 0.351 94 M C -0.993 175.074 176.300 -0.388 0.000 1.180 94 M CA 0.095 55.287 55.300 -0.180 0.000 1.127 94 M CB 0.984 33.550 32.600 -0.057 0.000 1.546 94 M HN 0.414 nan 8.290 nan 0.000 0.461 95 H N 1.216 120.325 119.070 0.065 0.000 2.949 95 H HA 0.692 5.250 4.556 0.004 0.000 0.356 95 H C -0.981 174.390 175.328 0.072 0.000 1.212 95 H CA -0.656 55.428 56.048 0.060 0.000 1.136 95 H CB 2.008 31.762 29.762 -0.014 0.000 1.869 95 H HN 0.955 nan 8.280 nan 0.000 0.556 96 N N 0.334 119.177 118.700 0.238 0.000 3.387 96 N HA 0.290 5.032 4.740 0.004 0.000 0.294 96 N C -1.664 173.984 175.510 0.230 0.000 1.519 96 N CA -0.648 52.513 53.050 0.185 0.000 0.875 96 N CB 1.761 40.320 38.487 0.120 0.000 1.657 96 N HN 0.641 nan 8.380 nan 0.000 0.527 97 I N -0.490 120.160 120.570 0.133 0.000 2.692 97 I HA 0.373 4.545 4.170 0.004 0.000 0.293 97 I C -1.853 174.186 176.117 -0.130 0.000 1.200 97 I CA -0.485 60.827 61.300 0.019 0.000 1.036 97 I CB 1.952 39.845 38.000 -0.178 0.000 1.258 97 I HN 0.625 nan 8.210 nan 0.000 0.421 98 D N 6.981 127.219 120.400 -0.271 0.000 2.381 98 D HA 0.338 4.980 4.640 0.004 0.000 0.235 98 D C -1.589 174.496 176.300 -0.357 0.000 1.068 98 D CA -0.009 53.827 54.000 -0.274 0.000 0.832 98 D CB 0.860 41.440 40.800 -0.368 0.000 1.101 98 D HN 0.235 nan 8.370 nan 0.000 0.515 99 F N 3.041 122.857 119.950 -0.224 0.000 2.361 99 F HA 0.255 4.784 4.527 0.004 0.000 0.364 99 F C 1.794 177.486 175.800 -0.180 0.000 1.120 99 F CA -0.530 57.309 58.000 -0.269 0.000 1.102 99 F CB 1.127 39.774 39.000 -0.589 0.000 1.183 99 F HN 0.536 nan 8.300 nan 0.000 0.476 100 H N 1.949 121.030 119.070 0.019 0.000 2.518 100 H HA -0.104 4.454 4.556 0.004 0.000 0.289 100 H C 1.912 177.171 175.328 -0.114 0.000 1.051 100 H CA 0.580 56.655 56.048 0.046 0.000 1.280 100 H CB 0.478 30.372 29.762 0.220 0.000 1.380 100 H HN 0.750 nan 8.280 nan 0.000 0.566 101 A N 1.068 123.713 122.820 -0.292 0.000 2.067 101 A HA 0.248 4.570 4.320 0.004 0.000 0.217 101 A C 1.479 178.652 177.584 -0.685 0.000 1.156 101 A CA 0.539 51.941 52.037 -1.058 0.000 0.683 101 A CB -0.056 18.347 19.000 -0.994 0.000 0.808 101 A HN 0.328 nan 8.150 nan 0.000 0.455 102 A N -0.794 121.580 122.820 -0.744 0.000 2.257 102 A HA 0.611 4.933 4.320 0.004 0.000 0.289 102 A C 0.026 177.412 177.584 -0.331 0.000 1.095 102 A CA -0.021 51.533 52.037 -0.804 0.000 0.836 102 A CB 0.330 18.530 19.000 -1.333 0.000 1.111 102 A HN 0.201 nan 8.150 nan 0.000 0.497 103 T N 0.189 114.622 114.554 -0.201 0.000 2.847 103 T HA 0.673 5.025 4.350 0.004 0.000 0.291 103 T C -0.077 174.591 174.700 -0.052 0.000 0.998 103 T CA 0.436 62.481 62.100 -0.093 0.000 0.967 103 T CB 0.968 69.807 68.868 -0.049 0.000 0.954 103 T HN 2.208 nan 8.240 nan 0.000 0.441 104 G N 1.785 110.561 108.800 -0.040 0.000 2.539 104 G HA2 0.434 4.396 3.960 0.004 0.000 0.686 104 G HA3 0.434 4.396 3.960 0.004 0.000 0.686 104 G C 0.143 175.037 174.900 -0.009 0.000 1.258 104 G CA -0.276 44.816 45.100 -0.014 0.000 0.846 104 G HN 1.769 nan 8.290 nan 0.000 0.647 105 A N -0.270 122.553 122.820 0.006 0.000 2.462 105 A HA 0.089 4.411 4.320 0.004 0.000 0.294 105 A C 1.499 179.090 177.584 0.013 0.000 1.461 105 A CA 1.739 53.784 52.037 0.015 0.000 0.765 105 A CB -1.825 17.190 19.000 0.025 0.000 1.071 105 A HN 2.528 nan 8.150 nan 0.000 0.401 106 L N -3.603 117.625 121.223 0.008 0.000 3.678 106 L HA -0.276 4.066 4.340 0.004 0.000 0.425 106 L C 1.586 178.458 176.870 0.004 0.000 1.240 106 L CA 0.788 55.636 54.840 0.013 0.000 0.876 106 L CB -2.002 40.073 42.059 0.028 0.000 1.766 106 L HN 2.342 nan 8.230 nan 0.000 0.917 107 G N -1.777 107.011 108.800 -0.020 0.000 2.162 107 G HA2 0.036 3.998 3.960 0.004 0.000 0.260 107 G HA3 0.036 3.998 3.960 0.004 0.000 0.260 107 G C 1.122 176.008 174.900 -0.023 0.000 0.976 107 G CA 0.634 45.707 45.100 -0.046 0.000 0.655 107 G HN 1.852 nan 8.290 nan 0.000 0.533 108 G N -1.789 107.016 108.800 0.008 0.000 2.218 108 G HA2 0.125 4.087 3.960 0.004 0.000 0.216 108 G HA3 0.125 4.087 3.960 0.004 0.000 0.216 108 G C 1.941 176.877 174.900 0.060 0.000 0.994 108 G CA 1.065 46.201 45.100 0.061 0.000 0.637 108 G HN 1.843 nan 8.290 nan 0.000 0.505 109 G N 0.871 109.690 108.800 0.032 0.000 2.422 109 G HA2 0.198 4.161 3.960 0.004 0.000 0.218 109 G HA3 0.198 4.161 3.960 0.004 0.000 0.218 109 G C 1.722 176.651 174.900 0.048 0.000 1.146 109 G CA 1.727 46.850 45.100 0.040 0.000 0.769 109 G HN 1.491 nan 8.290 nan 0.000 0.547 110 G N 0.066 108.891 108.800 0.041 0.000 2.625 110 G HA2 0.112 4.074 3.960 0.004 0.000 0.214 110 G HA3 0.112 4.074 3.960 0.004 0.000 0.214 110 G C 1.330 176.256 174.900 0.043 0.000 1.132 110 G CA 0.316 45.439 45.100 0.038 0.000 0.782 110 G HN 0.455 nan 8.290 nan 0.000 0.538 111 L N 0.250 121.505 121.223 0.053 0.000 2.858 111 L HA 0.212 4.554 4.340 0.004 0.000 0.251 111 L C 1.601 178.513 176.870 0.070 0.000 1.149 111 L CA 0.669 55.544 54.840 0.058 0.000 0.955 111 L CB 0.729 42.826 42.059 0.062 0.000 1.289 111 L HN 0.203 nan 8.230 nan 0.000 0.542 112 T N -4.920 109.680 114.554 0.078 0.000 3.200 112 T HA 0.222 4.575 4.350 0.004 0.000 0.284 112 T C 0.329 175.085 174.700 0.093 0.000 1.009 112 T CA -0.402 61.754 62.100 0.092 0.000 0.907 112 T CB -0.047 68.889 68.868 0.114 0.000 1.120 112 T HN 0.054 nan 8.240 nan 0.000 0.534 113 E N 2.582 122.827 120.200 0.075 0.000 2.292 113 E HA 0.344 4.696 4.350 0.004 0.000 0.265 113 E C 0.027 176.670 176.600 0.071 0.000 1.093 113 E CA -0.146 56.297 56.400 0.071 0.000 0.922 113 E CB 0.293 30.022 29.700 0.049 0.000 1.001 113 E HN 0.698 nan 8.360 nan 0.000 0.444 114 I N 0.378 121.002 120.570 0.090 0.000 2.545 114 I HA 0.440 4.612 4.170 0.004 0.000 0.292 114 I C -0.492 175.677 176.117 0.086 0.000 1.040 114 I CA -1.104 60.247 61.300 0.086 0.000 1.068 114 I CB 1.837 39.896 38.000 0.098 0.000 1.251 114 I HN 0.200 nan 8.210 nan 0.000 0.424 115 N N 4.871 123.609 118.700 0.063 0.000 2.458 115 N HA 0.471 5.213 4.740 0.004 0.000 0.271 115 N C -2.715 172.836 175.510 0.068 0.000 1.210 115 N CA -1.429 51.653 53.050 0.054 0.000 0.978 115 N CB 0.568 39.076 38.487 0.035 0.000 1.206 115 N HN 0.442 nan 8.380 nan 0.000 0.536 116 P HA 0.061 nan 4.420 nan 0.000 0.264 116 P C 0.467 177.794 177.300 0.046 0.000 1.193 116 P CA 0.937 64.075 63.100 0.063 0.000 0.763 116 P CB 0.471 32.203 31.700 0.052 0.000 0.810 117 G N 1.615 110.441 108.800 0.044 0.000 2.176 117 G HA2 -0.180 3.782 3.960 0.004 0.000 0.232 117 G HA3 -0.180 3.782 3.960 0.004 0.000 0.232 117 G C -0.072 174.849 174.900 0.036 0.000 0.986 117 G CA -0.357 44.764 45.100 0.035 0.000 0.643 117 G HN 0.533 nan 8.290 nan 0.000 0.522 118 E N -0.089 120.138 120.200 0.045 0.000 2.320 118 E HA 0.665 5.017 4.350 0.004 0.000 0.264 118 E C -0.064 176.567 176.600 0.052 0.000 0.923 118 E CA -0.844 55.584 56.400 0.045 0.000 0.796 118 E CB 1.705 31.435 29.700 0.049 0.000 1.262 118 E HN 0.471 nan 8.360 nan 0.000 0.428 119 K N -0.442 119.988 120.400 0.049 0.000 2.509 119 K HA 0.722 5.044 4.320 0.004 0.000 0.266 119 K C -1.062 175.571 176.600 0.056 0.000 0.987 119 K CA -0.757 55.563 56.287 0.054 0.000 0.868 119 K CB 2.439 34.967 32.500 0.046 0.000 1.421 119 K HN 0.414 nan 8.250 nan 0.000 0.444 120 T N 0.390 114.982 114.554 0.064 0.000 2.853 120 T HA 0.561 4.914 4.350 0.004 0.000 0.311 120 T C -1.729 173.013 174.700 0.070 0.000 1.307 120 T CA -0.825 61.314 62.100 0.065 0.000 1.019 120 T CB 1.051 69.964 68.868 0.076 0.000 1.264 120 T HN 0.583 nan 8.240 nan 0.000 0.497 121 I N 3.488 124.096 120.570 0.063 0.000 2.478 121 I HA 0.524 4.696 4.170 0.004 0.000 0.287 121 I C -1.241 174.920 176.117 0.073 0.000 1.042 121 I CA -0.954 60.384 61.300 0.063 0.000 1.067 121 I CB 1.900 39.923 38.000 0.038 0.000 1.233 121 I HN 0.435 nan 8.210 nan 0.000 0.431 122 L N 7.336 128.620 121.223 0.101 0.000 2.341 122 L HA 0.623 4.965 4.340 0.004 0.000 0.278 122 L C -0.661 176.271 176.870 0.103 0.000 1.005 122 L CA -0.171 54.743 54.840 0.124 0.000 0.818 122 L CB 1.592 43.768 42.059 0.194 0.000 1.259 122 L HN 0.607 nan 8.230 nan 0.000 0.418 123 R N 4.621 125.176 120.500 0.092 0.000 2.599 123 R HA 0.687 5.029 4.340 0.004 0.000 0.295 123 R C -1.885 174.504 176.300 0.147 0.000 0.963 123 R CA -0.569 55.559 56.100 0.047 0.000 0.883 123 R CB 1.336 31.642 30.300 0.010 0.000 1.171 123 R HN 0.685 nan 8.270 nan 0.000 0.450 124 F N 0.718 120.651 119.950 -0.029 0.000 2.619 124 F HA 0.467 4.996 4.527 0.004 0.000 0.308 124 F C -1.366 174.385 175.800 -0.082 0.000 1.097 124 F CA -1.219 56.751 58.000 -0.050 0.000 0.953 124 F CB 1.326 40.229 39.000 -0.162 0.000 1.287 124 F HN 0.309 nan 8.300 nan 0.000 0.446 125 K N 2.533 122.948 120.400 0.024 0.000 2.312 125 K HA 0.653 4.976 4.320 0.004 0.000 0.287 125 K C -0.222 176.283 176.600 -0.158 0.000 1.062 125 K CA -0.420 55.623 56.287 -0.407 0.000 0.934 125 K CB 1.143 33.362 32.500 -0.469 0.000 1.027 125 K HN 0.942 nan 8.250 nan 0.000 0.478 126 A N 4.132 126.775 122.820 -0.294 0.000 2.981 126 A HA 0.042 4.364 4.320 0.004 0.000 0.280 126 A C 1.153 178.675 177.584 -0.102 0.000 1.743 126 A CA -0.152 51.819 52.037 -0.110 0.000 1.430 126 A CB -0.750 18.155 19.000 -0.159 0.000 1.085 126 A HN 0.937 nan 8.150 nan 0.000 0.597 127 T N -1.220 113.288 114.554 -0.076 0.000 2.995 127 T HA 0.036 4.388 4.350 0.004 0.000 0.269 127 T C 0.682 175.382 174.700 0.001 0.000 1.091 127 T CA 0.973 63.042 62.100 -0.052 0.000 1.128 127 T CB -0.183 68.660 68.868 -0.041 0.000 0.891 127 T HN 0.521 nan 8.240 nan 0.000 0.492 128 K N 2.622 123.030 120.400 0.013 0.000 2.292 128 K HA 0.462 4.784 4.320 0.004 0.000 0.257 128 K C -2.961 173.774 176.600 0.225 0.000 0.940 128 K CA -2.505 53.856 56.287 0.123 0.000 0.811 128 K CB 2.108 34.721 32.500 0.189 0.000 1.120 128 K HN 0.116 nan 8.250 nan 0.000 0.428 129 P HA 0.335 nan 4.420 nan 0.000 0.288 129 P C -0.253 177.075 177.300 0.048 0.000 1.267 129 P CA -0.029 63.221 63.100 0.251 0.000 0.815 129 P CB 1.644 33.508 31.700 0.275 0.000 0.989 130 G N 1.030 109.709 108.800 -0.202 0.000 2.362 130 G HA2 0.289 4.251 3.960 0.004 0.000 0.288 130 G HA3 0.289 4.251 3.960 0.004 0.000 0.288 130 G C -1.191 173.315 174.900 -0.656 0.000 1.305 130 G CA -0.306 44.045 45.100 -1.248 0.000 0.910 130 G HN 0.504 nan 8.290 nan 0.000 0.518 131 V N -2.059 117.377 119.914 -0.797 0.000 2.472 131 V HA 0.934 5.057 4.120 0.004 0.000 0.290 131 V C -0.496 175.334 176.094 -0.440 0.000 1.037 131 V CA -0.966 61.139 62.300 -0.325 0.000 0.908 131 V CB 0.957 32.651 31.823 -0.216 0.000 0.985 131 V HN 0.821 nan 8.190 nan 0.000 0.454 132 F N 1.441 121.352 119.950 -0.064 0.000 2.588 132 F HA 0.673 5.202 4.527 0.004 0.000 0.310 132 F C 0.045 175.838 175.800 -0.012 0.000 1.082 132 F CA -1.073 56.934 58.000 0.011 0.000 0.929 132 F CB 2.264 41.307 39.000 0.072 0.000 1.254 132 F HN 0.402 nan 8.300 nan 0.000 0.455 133 V N 2.189 122.190 119.914 0.145 0.000 2.834 133 V HA 0.229 4.351 4.120 0.004 0.000 0.301 133 V C -0.946 175.036 176.094 -0.187 0.000 1.066 133 V CA -0.302 61.937 62.300 -0.101 0.000 1.052 133 V CB 1.155 32.873 31.823 -0.176 0.000 1.021 133 V HN 0.639 nan 8.190 nan 0.000 0.480 134 Y N 2.527 122.664 120.300 -0.271 0.000 2.492 134 Y HA 0.856 5.408 4.550 0.004 0.000 0.346 134 Y C -0.701 175.025 175.900 -0.290 0.000 0.997 134 Y CA -1.459 56.361 58.100 -0.467 0.000 1.025 134 Y CB 1.264 39.296 38.460 -0.714 0.000 1.263 134 Y HN 0.861 nan 8.280 nan 0.000 0.454 135 H N 0.309 119.370 119.070 -0.015 0.000 3.014 135 H HA 0.548 5.107 4.556 0.004 0.000 0.337 135 H C -1.459 174.046 175.328 0.295 0.000 1.320 135 H CA -1.510 54.646 56.048 0.179 0.000 1.128 135 H CB 0.890 30.680 29.762 0.046 0.000 1.862 135 H HN 1.098 nan 8.280 nan 0.000 0.536 136 C N 1.508 121.139 119.300 0.552 0.000 2.652 136 C HA 0.737 5.199 4.460 0.004 0.000 0.412 136 C C 0.776 175.992 174.990 0.377 0.000 1.294 136 C CA 0.744 59.995 59.018 0.388 0.000 2.127 136 C CB -1.015 26.869 27.740 0.241 0.000 2.691 136 C HN 0.952 nan 8.230 nan 0.000 0.615 137 A N 6.299 129.256 122.820 0.229 0.000 3.474 137 A HA 0.481 4.803 4.320 0.004 0.000 0.251 137 A C -2.900 174.733 177.584 0.082 0.000 1.062 137 A CA -0.611 51.542 52.037 0.192 0.000 0.945 137 A CB 0.101 19.239 19.000 0.230 0.000 1.296 137 A HN 0.699 nan 8.150 nan 0.000 0.592 138 P HA 0.359 nan 4.420 nan 0.000 0.276 138 P C -2.680 174.599 177.300 -0.035 0.000 1.235 138 P CA -1.029 62.054 63.100 -0.027 0.000 0.772 138 P CB 0.276 31.916 31.700 -0.099 0.000 0.871 139 P HA -0.005 nan 4.420 nan 0.000 0.260 139 P C 1.089 178.379 177.300 -0.018 0.000 1.172 139 P CA 1.568 64.667 63.100 -0.000 0.000 0.760 139 P CB -0.000 31.703 31.700 0.006 0.000 0.773 140 G N 3.229 112.025 108.800 -0.005 0.000 2.234 140 G HA2 -0.266 3.696 3.960 0.004 0.000 0.235 140 G HA3 -0.266 3.696 3.960 0.004 0.000 0.235 140 G C 0.378 175.283 174.900 0.008 0.000 0.997 140 G CA 0.401 45.498 45.100 -0.004 0.000 0.623 140 G HN 0.613 nan 8.290 nan 0.000 0.514 141 M N -0.234 119.348 119.600 -0.031 0.000 3.017 141 M HA 0.612 5.095 4.480 0.004 0.000 0.423 141 M C 1.014 177.278 176.300 -0.061 0.000 1.395 141 M CA -0.359 54.935 55.300 -0.010 0.000 0.816 141 M CB 0.483 32.989 32.600 -0.157 0.000 1.440 141 M HN -0.062 nan 8.290 nan 0.000 0.506 142 V N 2.166 122.090 119.914 0.018 0.000 2.223 142 V HA -0.086 4.036 4.120 0.004 0.000 0.244 142 V C -0.115 176.032 176.094 0.088 0.000 1.045 142 V CA 2.239 64.572 62.300 0.054 0.000 1.000 142 V CB -1.776 30.093 31.823 0.076 0.000 0.635 142 V HN 0.415 nan 8.190 nan 0.000 0.445 143 P HA -0.225 nan 4.420 nan 0.000 0.215 143 P C 1.529 178.938 177.300 0.182 0.000 1.153 143 P CA 1.974 65.122 63.100 0.079 0.000 0.853 143 P CB -0.243 31.476 31.700 0.031 0.000 0.788 144 W N 1.583 122.924 121.300 0.070 0.000 2.318 144 W HA -0.204 4.458 4.660 0.004 0.000 0.313 144 W C 2.494 179.170 176.519 0.261 0.000 1.221 144 W CA 1.819 59.255 57.345 0.152 0.000 1.266 144 W CB -1.547 28.076 29.460 0.273 0.000 1.150 144 W HN 0.131 nan 8.180 nan 0.000 0.496 145 H N -1.614 117.402 119.070 -0.091 0.000 2.389 145 H HA -0.137 4.422 4.556 0.004 0.000 0.299 145 H C 2.199 177.459 175.328 -0.115 0.000 1.081 145 H CA 1.578 57.474 56.048 -0.253 0.000 1.345 145 H CB -0.267 29.413 29.762 -0.136 0.000 1.393 145 H HN -0.005 nan 8.280 nan 0.000 0.520 146 V N 1.268 121.245 119.914 0.106 0.000 2.295 146 V HA -0.198 3.925 4.120 0.004 0.000 0.246 146 V C 2.549 178.652 176.094 0.016 0.000 1.049 146 V CA 1.715 64.038 62.300 0.039 0.000 1.024 146 V CB -0.331 31.460 31.823 -0.053 0.000 0.648 146 V HN 0.406 nan 8.190 nan 0.000 0.447 147 V N -2.893 117.059 119.914 0.062 0.000 3.592 147 V HA 0.110 4.233 4.120 0.004 0.000 0.272 147 V C 1.519 177.721 176.094 0.181 0.000 1.228 147 V CA 1.340 63.710 62.300 0.117 0.000 1.173 147 V CB -0.204 31.782 31.823 0.272 0.000 0.873 147 V HN 0.395 nan 8.190 nan 0.000 0.476 148 S N 0.724 116.473 115.700 0.081 0.000 2.597 148 S HA 0.502 4.974 4.470 0.004 0.000 0.224 148 S C 1.576 176.254 174.600 0.130 0.000 0.955 148 S CA 0.602 58.859 58.200 0.096 0.000 0.933 148 S CB 0.343 63.402 63.200 -0.234 0.000 0.788 148 S HN 1.280 nan 8.310 nan 0.000 0.488 149 G N 1.614 110.451 108.800 0.063 0.000 2.157 149 G HA2 -0.261 3.701 3.960 0.004 0.000 0.239 149 G HA3 -0.261 3.701 3.960 0.004 0.000 0.239 149 G C 0.202 175.104 174.900 0.005 0.000 0.982 149 G CA 0.081 45.192 45.100 0.019 0.000 0.650 149 G HN 0.482 nan 8.290 nan 0.000 0.527 150 M N 1.766 121.354 119.600 -0.019 0.000 3.422 150 M HA 0.441 4.923 4.480 0.004 0.000 0.248 150 M C 0.278 176.725 176.300 0.246 0.000 1.433 150 M CA 0.192 55.472 55.300 -0.034 0.000 1.592 150 M CB -0.588 31.883 32.600 -0.214 0.000 1.078 150 M HN 0.587 nan 8.290 nan 0.000 0.578 151 N N 0.401 119.256 118.700 0.260 0.000 2.823 151 N HA 0.890 5.632 4.740 0.004 0.000 0.251 151 N C -0.797 174.610 175.510 -0.171 0.000 1.392 151 N CA -0.815 52.305 53.050 0.117 0.000 0.864 151 N CB 1.315 39.821 38.487 0.032 0.000 1.481 151 N HN 0.222 nan 8.380 nan 0.000 0.508 152 G N -0.898 107.442 108.800 -0.767 0.000 2.677 152 G HA2 0.891 4.853 3.960 0.004 0.000 0.283 152 G HA3 0.891 4.853 3.960 0.004 0.000 0.283 152 G C -1.806 172.550 174.900 -0.906 0.000 1.221 152 G CA -0.229 44.382 45.100 -0.815 0.000 0.851 152 G HN 1.144 nan 8.290 nan 0.000 0.504 153 A N -1.048 121.331 122.820 -0.735 0.000 2.599 153 A HA 0.838 5.160 4.320 0.004 0.000 0.290 153 A C -1.139 176.397 177.584 -0.080 0.000 1.101 153 A CA -0.046 51.783 52.037 -0.347 0.000 0.674 153 A CB 1.159 19.915 19.000 -0.406 0.000 1.277 153 A HN 2.027 nan 8.150 nan 0.000 0.419 154 I N -1.946 118.664 120.570 0.066 0.000 3.042 154 I HA 0.870 5.042 4.170 0.004 0.000 0.310 154 I C -0.814 175.330 176.117 0.045 0.000 1.117 154 I CA -1.129 60.210 61.300 0.066 0.000 1.003 154 I CB 2.303 40.417 38.000 0.190 0.000 1.228 154 I HN 0.812 nan 8.210 nan 0.000 0.443 155 M N 4.527 124.125 119.600 -0.002 0.000 2.253 155 M HA 0.596 5.079 4.480 0.004 0.000 0.314 155 M C -1.962 174.369 176.300 0.051 0.000 1.019 155 M CA -0.677 54.638 55.300 0.024 0.000 0.932 155 M CB 1.946 34.515 32.600 -0.051 0.000 1.606 155 M HN 0.534 nan 8.290 nan 0.000 0.430 156 V N 6.709 126.712 119.914 0.148 0.000 2.275 156 V HA 0.358 4.481 4.120 0.004 0.000 0.272 156 V C -0.141 176.064 176.094 0.185 0.000 1.028 156 V CA -0.583 61.787 62.300 0.116 0.000 0.810 156 V CB 0.841 32.756 31.823 0.154 0.000 1.043 156 V HN 0.830 nan 8.190 nan 0.000 0.453 157 L N 6.793 128.029 121.223 0.021 0.000 2.417 157 L HA 0.387 4.729 4.340 0.004 0.000 0.268 157 L C -2.162 174.773 176.870 0.108 0.000 1.158 157 L CA -1.594 53.263 54.840 0.028 0.000 0.819 157 L CB 1.078 43.018 42.059 -0.198 0.000 1.112 157 L HN 0.354 nan 8.230 nan 0.000 0.458 158 P HA 0.116 nan 4.420 nan 0.000 0.271 158 P C 0.018 177.434 177.300 0.194 0.000 1.218 158 P CA -0.242 62.939 63.100 0.135 0.000 0.780 158 P CB 0.555 32.306 31.700 0.085 0.000 0.901 159 R N 1.685 122.285 120.500 0.165 0.000 2.127 159 R HA -0.146 4.196 4.340 0.004 0.000 0.238 159 R C 0.804 177.148 176.300 0.074 0.000 1.134 159 R CA 1.217 57.389 56.100 0.119 0.000 0.975 159 R CB -0.201 30.125 30.300 0.044 0.000 0.865 159 R HN 0.549 nan 8.270 nan 0.000 0.447 160 E N 0.262 120.521 120.200 0.098 0.000 2.403 160 E HA 0.148 4.500 4.350 0.004 0.000 0.188 160 E C 0.799 177.462 176.600 0.106 0.000 1.056 160 E CA 0.337 56.807 56.400 0.116 0.000 0.892 160 E CB 0.354 30.158 29.700 0.174 0.000 1.049 160 E HN 0.427 nan 8.360 nan 0.000 0.465 161 G N 0.875 109.702 108.800 0.044 0.000 2.741 161 G HA2 -0.277 3.685 3.960 0.004 0.000 0.222 161 G HA3 -0.277 3.685 3.960 0.004 0.000 0.222 161 G C -0.359 174.399 174.900 -0.236 0.000 1.364 161 G CA -0.532 44.505 45.100 -0.106 0.000 0.866 161 G HN 0.182 nan 8.290 nan 0.000 0.555 162 L N 0.356 121.337 121.223 -0.402 0.000 2.379 162 L HA 0.754 5.097 4.340 0.004 0.000 0.269 162 L C 0.518 177.054 176.870 -0.556 0.000 1.084 162 L CA -0.747 53.820 54.840 -0.455 0.000 0.802 162 L CB 1.511 43.283 42.059 -0.479 0.000 1.175 162 L HN 0.727 nan 8.230 nan 0.000 0.448 163 H N -1.434 117.580 119.070 -0.093 0.000 2.980 163 H HA 0.320 4.879 4.556 0.004 0.000 0.367 163 H C -1.016 174.288 175.328 -0.039 0.000 1.206 163 H CA -0.976 55.021 56.048 -0.086 0.000 1.126 163 H CB 1.395 31.124 29.762 -0.055 0.000 1.838 163 H HN 0.620 nan 8.280 nan 0.000 0.552 164 D N -0.183 120.182 120.400 -0.058 0.000 2.478 164 D HA 0.138 4.780 4.640 0.004 0.000 0.274 164 D C 1.571 177.890 176.300 0.032 0.000 1.234 164 D CA -0.329 53.591 54.000 -0.133 0.000 1.069 164 D CB 0.011 40.625 40.800 -0.310 0.000 1.113 164 D HN 0.661 nan 8.370 nan 0.000 0.571 165 G N -1.222 107.604 108.800 0.043 0.000 2.509 165 G HA2 -0.211 3.751 3.960 0.004 0.000 0.218 165 G HA3 -0.211 3.751 3.960 0.004 0.000 0.218 165 G C 0.895 175.815 174.900 0.034 0.000 1.124 165 G CA 0.407 45.537 45.100 0.049 0.000 0.776 165 G HN 0.477 nan 8.290 nan 0.000 0.547 166 K N -0.393 120.022 120.400 0.024 0.000 2.397 166 K HA 0.399 4.721 4.320 0.004 0.000 0.202 166 K C 1.426 178.028 176.600 0.003 0.000 1.022 166 K CA 0.366 56.660 56.287 0.012 0.000 1.141 166 K CB 0.731 33.238 32.500 0.011 0.000 0.857 166 K HN 0.169 nan 8.250 nan 0.000 0.514 167 G N 1.322 110.128 108.800 0.011 0.000 2.179 167 G HA2 -0.257 3.705 3.960 0.004 0.000 0.260 167 G HA3 -0.257 3.705 3.960 0.004 0.000 0.260 167 G C -0.248 174.691 174.900 0.066 0.000 0.977 167 G CA -0.173 44.922 45.100 -0.009 0.000 0.641 167 G HN 0.099 nan 8.290 nan 0.000 0.533 168 K N 1.089 121.513 120.400 0.040 0.000 2.297 168 K HA 0.618 4.941 4.320 0.004 0.000 0.286 168 K C 0.880 177.469 176.600 -0.018 0.000 1.053 168 K CA 0.360 56.654 56.287 0.012 0.000 0.940 168 K CB 1.227 33.697 32.500 -0.051 0.000 1.019 168 K HN 0.695 nan 8.250 nan 0.000 0.475 169 A N 4.116 126.925 122.820 -0.018 0.000 2.531 169 A HA 0.160 4.482 4.320 0.004 0.000 0.236 169 A C -0.029 177.356 177.584 -0.331 0.000 1.062 169 A CA 0.102 51.974 52.037 -0.274 0.000 0.760 169 A CB -0.028 18.837 19.000 -0.223 0.000 0.995 169 A HN 0.684 nan 8.150 nan 0.000 0.501 170 L N 2.863 123.828 121.223 -0.430 0.000 2.388 170 L HA 0.323 4.665 4.340 0.004 0.000 0.267 170 L C -0.422 176.354 176.870 -0.157 0.000 0.995 170 L CA -0.192 54.354 54.840 -0.489 0.000 0.864 170 L CB 1.760 43.319 42.059 -0.833 0.000 1.216 170 L HN 0.720 nan 8.230 nan 0.000 0.430 171 T N 1.568 116.133 114.554 0.017 0.000 2.758 171 T HA 0.446 4.798 4.350 0.004 0.000 0.285 171 T C -0.500 174.318 174.700 0.197 0.000 0.981 171 T CA -0.389 61.708 62.100 -0.005 0.000 0.965 171 T CB 0.584 69.390 68.868 -0.104 0.000 0.927 171 T HN 0.275 nan 8.240 nan 0.000 0.448 172 Y N 0.691 121.101 120.300 0.183 0.000 2.335 172 Y HA 0.553 5.105 4.550 0.004 0.000 0.323 172 Y C 0.664 176.536 175.900 -0.046 0.000 1.224 172 Y CA -1.343 56.741 58.100 -0.026 0.000 1.241 172 Y CB 0.586 38.977 38.460 -0.114 0.000 1.235 172 Y HN 0.414 nan 8.280 nan 0.000 0.492 173 D N 0.855 121.333 120.400 0.131 0.000 2.277 173 D HA 0.073 4.716 4.640 0.004 0.000 0.209 173 D C -0.161 176.202 176.300 0.104 0.000 0.970 173 D CA 1.019 55.063 54.000 0.074 0.000 0.874 173 D CB 0.385 41.209 40.800 0.040 0.000 0.982 173 D HN 0.569 nan 8.370 nan 0.000 0.504 174 K N 0.083 120.544 120.400 0.101 0.000 2.508 174 K HA 0.593 4.915 4.320 0.004 0.000 0.260 174 K C -1.052 175.435 176.600 -0.190 0.000 0.949 174 K CA -0.669 55.590 56.287 -0.046 0.000 0.834 174 K CB 3.333 35.751 32.500 -0.137 0.000 1.365 174 K HN -0.125 nan 8.250 nan 0.000 0.437 175 I N 1.493 121.852 120.570 -0.351 0.000 2.619 175 I HA 0.436 4.609 4.170 0.004 0.000 0.292 175 I C -1.864 174.007 176.117 -0.410 0.000 1.100 175 I CA -0.720 60.333 61.300 -0.411 0.000 1.043 175 I CB 1.282 38.999 38.000 -0.471 0.000 1.239 175 I HN 0.566 nan 8.210 nan 0.000 0.420 176 Y N 6.249 126.501 120.300 -0.080 0.000 2.499 176 Y HA 0.445 4.997 4.550 0.003 0.000 0.347 176 Y C -1.107 174.773 175.900 -0.032 0.000 0.987 176 Y CA -0.600 57.435 58.100 -0.109 0.000 1.044 176 Y CB 1.814 40.171 38.460 -0.172 0.000 1.245 176 Y HN 0.430 nan 8.280 nan 0.000 0.461 177 Y N 2.419 122.711 120.300 -0.014 0.000 2.345 177 Y HA 0.660 5.212 4.550 0.003 0.000 0.331 177 Y C -1.512 174.293 175.900 -0.159 0.000 0.959 177 Y CA -1.879 56.177 58.100 -0.074 0.000 1.204 177 Y CB 0.823 39.250 38.460 -0.055 0.000 1.135 177 Y HN 0.352 nan 8.280 nan 0.000 0.477 178 V N 6.618 126.256 119.914 -0.459 0.000 2.318 178 V HA 0.536 4.658 4.120 0.004 0.000 0.271 178 V C 0.545 176.075 176.094 -0.940 0.000 1.030 178 V CA -0.408 61.443 62.300 -0.747 0.000 0.844 178 V CB 0.992 32.360 31.823 -0.759 0.000 1.015 178 V HN 0.987 nan 8.190 nan 0.000 0.460 179 G N 3.568 111.793 108.800 -0.959 0.000 2.322 179 G HA2 0.533 4.495 3.960 0.004 0.000 0.309 179 G HA3 0.533 4.495 3.960 0.004 0.000 0.309 179 G C -0.544 174.175 174.900 -0.302 0.000 1.121 179 G CA -0.312 44.413 45.100 -0.626 0.000 0.886 179 G HN 0.694 nan 8.290 nan 0.000 0.447 180 E N 1.206 121.317 120.200 -0.147 0.000 2.175 180 E HA 0.426 4.778 4.350 0.004 0.000 0.278 180 E C -0.782 175.781 176.600 -0.061 0.000 0.969 180 E CA -0.692 55.750 56.400 0.070 0.000 0.796 180 E CB 1.304 31.183 29.700 0.298 0.000 1.104 180 E HN 0.352 nan 8.360 nan 0.000 0.395 181 Q N 3.612 123.315 119.800 -0.162 0.000 2.325 181 Q HA 0.204 4.547 4.340 0.004 0.000 0.270 181 Q C -1.750 173.975 176.000 -0.459 0.000 1.020 181 Q CA -0.824 54.752 55.803 -0.378 0.000 0.785 181 Q CB 1.268 29.621 28.738 -0.641 0.000 1.259 181 Q HN 0.529 nan 8.270 nan 0.000 0.452 182 D N 3.252 123.439 120.400 -0.354 0.000 2.249 182 D HA 0.299 4.941 4.640 0.004 0.000 0.246 182 D C -0.801 175.261 176.300 -0.396 0.000 1.114 182 D CA -0.115 53.696 54.000 -0.314 0.000 0.854 182 D CB 0.493 41.211 40.800 -0.136 0.000 1.132 182 D HN 0.228 nan 8.370 nan 0.000 0.461 183 F N 0.938 120.710 119.950 -0.297 0.000 2.522 183 F HA 0.355 4.884 4.527 0.004 0.000 0.324 183 F C -0.519 175.033 175.800 -0.413 0.000 1.077 183 F CA -1.088 56.797 58.000 -0.192 0.000 0.944 183 F CB 1.629 40.531 39.000 -0.163 0.000 1.175 183 F HN 0.188 nan 8.300 nan 0.000 0.468 184 Y N 1.926 122.407 120.300 0.302 0.000 2.749 184 Y HA 0.492 5.045 4.550 0.004 0.000 0.343 184 Y C -0.587 175.434 175.900 0.202 0.000 1.015 184 Y CA -1.023 57.207 58.100 0.217 0.000 1.270 184 Y CB 0.909 39.463 38.460 0.157 0.000 1.097 184 Y HN 0.145 nan 8.280 nan 0.000 0.571 185 V N 4.521 124.607 119.914 0.287 0.000 2.432 185 V HA 0.347 4.469 4.120 0.004 0.000 0.275 185 V C -2.120 174.213 176.094 0.399 0.000 1.043 185 V CA -2.254 60.210 62.300 0.273 0.000 0.925 185 V CB 1.170 33.029 31.823 0.061 0.000 0.985 185 V HN 0.408 nan 8.190 nan 0.000 0.466 186 P HA 0.336 nan 4.420 nan 0.000 0.269 186 P C -0.440 177.023 177.300 0.272 0.000 1.215 186 P CA -0.184 63.093 63.100 0.294 0.000 0.780 186 P CB 0.634 32.528 31.700 0.323 0.000 0.898 187 R N 1.120 121.695 120.500 0.124 0.000 2.807 187 R HA 0.362 4.704 4.340 0.004 0.000 0.276 187 R C -0.317 175.978 176.300 -0.009 0.000 0.979 187 R CA -0.829 55.261 56.100 -0.017 0.000 0.928 187 R CB 1.293 31.494 30.300 -0.165 0.000 1.191 187 R HN 0.513 nan 8.270 nan 0.000 0.471 188 D N -0.444 119.930 120.400 -0.043 0.000 2.451 188 D HA -0.041 4.601 4.640 0.004 0.000 0.259 188 D C 0.641 176.918 176.300 -0.039 0.000 1.201 188 D CA -0.561 53.421 54.000 -0.030 0.000 1.028 188 D CB 0.464 41.241 40.800 -0.039 0.000 1.095 188 D HN 0.629 nan 8.370 nan 0.000 0.539 189 E N -0.831 119.353 120.200 -0.027 0.000 2.401 189 E HA -0.197 4.155 4.350 0.004 0.000 0.199 189 E C 0.462 177.040 176.600 -0.037 0.000 1.023 189 E CA 0.668 57.051 56.400 -0.027 0.000 0.859 189 E CB -0.426 29.264 29.700 -0.018 0.000 0.780 189 E HN 0.269 nan 8.360 nan 0.000 0.523 190 N N 0.271 118.944 118.700 -0.047 0.000 2.280 190 N HA 0.068 4.810 4.740 0.004 0.000 0.192 190 N C 0.950 176.415 175.510 -0.075 0.000 1.109 190 N CA 0.834 53.853 53.050 -0.051 0.000 0.855 190 N CB 1.252 39.712 38.487 -0.044 0.000 0.974 190 N HN 0.441 nan 8.380 nan 0.000 0.482 191 G N 0.720 109.460 108.800 -0.100 0.000 2.176 191 G HA2 -0.273 3.690 3.960 0.004 0.000 0.253 191 G HA3 -0.273 3.690 3.960 0.004 0.000 0.253 191 G C -0.071 174.679 174.900 -0.249 0.000 0.979 191 G CA 0.026 45.030 45.100 -0.160 0.000 0.641 191 G HN 0.216 nan 8.290 nan 0.000 0.530 192 K N 0.282 120.574 120.400 -0.180 0.000 2.205 192 K HA 0.588 4.910 4.320 0.004 0.000 0.279 192 K C 0.224 176.718 176.600 -0.177 0.000 1.027 192 K CA -0.624 55.562 56.287 -0.170 0.000 0.932 192 K CB 0.331 32.789 32.500 -0.070 0.000 1.032 192 K HN 0.282 nan 8.250 nan 0.000 0.466 193 Y N 1.810 122.119 120.300 0.016 0.000 2.610 193 Y HA -0.041 4.511 4.550 0.004 0.000 0.332 193 Y C 0.870 176.763 175.900 -0.011 0.000 1.201 193 Y CA 0.348 58.466 58.100 0.030 0.000 1.465 193 Y CB 0.520 39.009 38.460 0.048 0.000 1.283 193 Y HN 0.279 nan 8.280 nan 0.000 0.563 194 K N 3.707 124.190 120.400 0.139 0.000 2.098 194 K HA 0.382 4.704 4.320 0.004 0.000 0.257 194 K C -0.632 175.889 176.600 -0.132 0.000 0.999 194 K CA -0.815 55.428 56.287 -0.074 0.000 0.924 194 K CB 0.885 33.279 32.500 -0.176 0.000 1.028 194 K HN 0.508 nan 8.250 nan 0.000 0.466 195 K N 1.615 121.828 120.400 -0.311 0.000 2.318 195 K HA 0.402 4.724 4.320 0.004 0.000 0.249 195 K C -1.270 175.094 176.600 -0.394 0.000 0.942 195 K CA -0.782 55.399 56.287 -0.177 0.000 0.808 195 K CB 1.412 33.869 32.500 -0.071 0.000 1.189 195 K HN 0.389 nan 8.250 nan 0.000 0.428 196 Y N 0.049 120.468 120.300 0.197 0.000 2.545 196 Y HA 0.156 4.709 4.550 0.004 0.000 0.348 196 Y C 1.099 177.149 175.900 0.251 0.000 1.002 196 Y CA -0.789 57.429 58.100 0.196 0.000 1.039 196 Y CB 1.926 40.483 38.460 0.160 0.000 1.271 196 Y HN 0.639 nan 8.280 nan 0.000 0.467 197 E N 1.419 121.780 120.200 0.270 0.000 2.046 197 E HA 0.101 4.453 4.350 0.004 0.000 0.190 197 E C 0.014 176.704 176.600 0.149 0.000 0.982 197 E CA 1.066 57.579 56.400 0.188 0.000 0.800 197 E CB 0.203 29.970 29.700 0.111 0.000 0.756 197 E HN 0.551 nan 8.360 nan 0.000 0.449 198 A N 0.064 122.875 122.820 -0.014 0.000 2.423 198 A HA 0.417 4.739 4.320 0.004 0.000 0.304 198 A C -2.223 175.080 177.584 -0.469 0.000 1.104 198 A CA -1.487 50.441 52.037 -0.180 0.000 0.757 198 A CB 0.936 19.912 19.000 -0.041 0.000 1.313 198 A HN -0.193 nan 8.150 nan 0.000 0.423 199 P HA -0.171 nan 4.420 nan 0.000 0.215 199 P C 1.668 179.034 177.300 0.110 0.000 1.163 199 P CA 2.436 65.407 63.100 -0.215 0.000 0.894 199 P CB 0.141 31.832 31.700 -0.014 0.000 0.791 200 G N -0.490 108.388 108.800 0.130 0.000 2.462 200 G HA2 -0.251 3.711 3.960 0.004 0.000 0.220 200 G HA3 -0.251 3.711 3.960 0.004 0.000 0.220 200 G C 1.136 176.013 174.900 -0.039 0.000 1.121 200 G CA 0.857 46.011 45.100 0.089 0.000 0.758 200 G HN 0.192 nan 8.290 nan 0.000 0.559 201 D N 0.970 121.333 120.400 -0.063 0.000 2.178 201 D HA -0.037 4.605 4.640 0.004 0.000 0.201 201 D C 2.580 178.724 176.300 -0.261 0.000 0.980 201 D CA 1.188 55.158 54.000 -0.051 0.000 0.842 201 D CB -0.208 40.645 40.800 0.088 0.000 0.948 201 D HN 0.369 nan 8.370 nan 0.000 0.472 202 A N -0.645 121.846 122.820 -0.548 0.000 2.251 202 A HA -0.017 4.305 4.320 0.004 0.000 0.209 202 A C 1.765 179.071 177.584 -0.462 0.000 1.187 202 A CA -0.090 51.338 52.037 -1.014 0.000 0.823 202 A CB -0.529 17.812 19.000 -1.099 0.000 0.846 202 A HN 0.215 nan 8.150 nan 0.000 0.486 203 Y N 1.081 121.097 120.300 -0.473 0.000 2.030 203 Y HA -0.317 4.236 4.550 0.004 0.000 0.274 203 Y C 2.294 177.921 175.900 -0.454 0.000 1.153 203 Y CA 2.606 60.298 58.100 -0.681 0.000 1.115 203 Y CB -0.189 37.768 38.460 -0.838 0.000 0.969 203 Y HN 0.464 nan 8.280 nan 0.000 0.488 204 E N -0.325 119.741 120.200 -0.224 0.000 2.058 204 E HA -0.250 4.102 4.350 0.004 0.000 0.194 204 E C 1.839 178.313 176.600 -0.210 0.000 0.997 204 E CA 1.463 57.743 56.400 -0.200 0.000 0.801 204 E CB -0.210 29.462 29.700 -0.046 0.000 0.746 204 E HN 0.555 nan 8.360 nan 0.000 0.450 205 D N -0.214 120.102 120.400 -0.140 0.000 2.123 205 D HA -0.121 4.521 4.640 0.004 0.000 0.196 205 D C 1.990 178.246 176.300 -0.074 0.000 0.992 205 D CA 1.361 55.333 54.000 -0.047 0.000 0.833 205 D CB -0.497 40.354 40.800 0.085 0.000 0.954 205 D HN 0.104 nan 8.370 nan 0.000 0.455 206 T N 0.397 114.854 114.554 -0.161 0.000 2.708 206 T HA -0.085 4.267 4.350 0.004 0.000 0.266 206 T C 2.249 176.839 174.700 -0.184 0.000 1.037 206 T CA 0.694 62.735 62.100 -0.098 0.000 1.146 206 T CB -0.381 68.449 68.868 -0.064 0.000 0.865 206 T HN -0.035 nan 8.240 nan 0.000 0.435 207 V N 1.739 121.402 119.914 -0.418 0.000 2.392 207 V HA -0.209 3.913 4.120 0.004 0.000 0.249 207 V C 2.507 178.476 176.094 -0.208 0.000 1.059 207 V CA 1.725 63.790 62.300 -0.392 0.000 1.051 207 V CB -0.557 30.931 31.823 -0.559 0.000 0.658 207 V HN 0.470 nan 8.190 nan 0.000 0.455 208 K N -0.096 120.213 120.400 -0.151 0.000 2.057 208 K HA -0.167 4.155 4.320 0.004 0.000 0.207 208 K C 2.007 178.592 176.600 -0.024 0.000 1.049 208 K CA 1.779 58.023 56.287 -0.071 0.000 0.931 208 K CB -0.151 32.325 32.500 -0.040 0.000 0.714 208 K HN 0.358 nan 8.250 nan 0.000 0.440 209 V N 1.389 121.312 119.914 0.016 0.000 2.358 209 V HA -0.242 3.880 4.120 0.004 0.000 0.246 209 V C 2.346 178.494 176.094 0.088 0.000 1.047 209 V CA 1.768 64.134 62.300 0.110 0.000 1.035 209 V CB -0.384 31.570 31.823 0.218 0.000 0.658 209 V HN 0.377 nan 8.190 nan 0.000 0.452 210 M N -0.477 119.067 119.600 -0.094 0.000 2.108 210 M HA -0.206 4.276 4.480 0.004 0.000 0.261 210 M C 2.348 178.514 176.300 -0.223 0.000 1.066 210 M CA 1.886 56.936 55.300 -0.416 0.000 1.107 210 M CB -0.495 31.836 32.600 -0.449 0.000 1.356 210 M HN 0.174 nan 8.290 nan 0.000 0.406 211 R N -0.225 120.203 120.500 -0.121 0.000 2.241 211 R HA -0.087 4.255 4.340 0.004 0.000 0.224 211 R C 2.070 178.359 176.300 -0.018 0.000 1.101 211 R CA 1.633 57.691 56.100 -0.068 0.000 0.995 211 R CB -0.655 29.611 30.300 -0.056 0.000 0.870 211 R HN 0.536 nan 8.270 nan 0.000 0.463 212 T N -1.730 112.835 114.554 0.017 0.000 3.113 212 T HA 0.086 4.439 4.350 0.004 0.000 0.256 212 T C 1.063 175.809 174.700 0.077 0.000 1.131 212 T CA 0.082 62.213 62.100 0.051 0.000 1.074 212 T CB -0.153 68.763 68.868 0.079 0.000 0.944 212 T HN 0.271 nan 8.240 nan 0.000 0.516 213 L N 0.317 121.589 121.223 0.081 0.000 4.001 213 L HA -0.144 4.198 4.340 0.004 0.000 0.413 213 L C -0.496 176.506 176.870 0.220 0.000 1.185 213 L CA 0.603 55.519 54.840 0.127 0.000 0.963 213 L CB -2.817 39.286 42.059 0.073 0.000 1.976 213 L HN 0.390 nan 8.230 nan 0.000 0.939 214 T N 0.681 115.401 114.554 0.277 0.000 2.934 214 T HA 0.410 4.762 4.350 0.004 0.000 0.328 214 T C -2.125 172.680 174.700 0.176 0.000 1.068 214 T CA -0.982 61.233 62.100 0.192 0.000 1.018 214 T CB 1.905 70.839 68.868 0.110 0.000 1.009 214 T HN 0.009 nan 8.240 nan 0.000 0.471 215 P HA 0.133 nan 4.420 nan 0.000 0.271 215 P C 0.995 178.181 177.300 -0.189 0.000 1.218 215 P CA -0.251 62.531 63.100 -0.530 0.000 0.780 215 P CB 0.943 32.260 31.700 -0.640 0.000 0.901 216 T N -1.101 113.395 114.554 -0.097 0.000 3.043 216 T HA 0.030 4.383 4.350 0.004 0.000 0.263 216 T C 0.243 174.811 174.700 -0.221 0.000 1.094 216 T CA 0.817 62.924 62.100 0.011 0.000 1.127 216 T CB -0.496 68.546 68.868 0.290 0.000 0.905 216 T HN 0.528 nan 8.240 nan 0.000 0.490 217 H N -0.869 118.131 119.070 -0.117 0.000 2.930 217 H HA 0.709 5.267 4.556 0.004 0.000 0.371 217 H C -1.527 173.717 175.328 -0.140 0.000 1.169 217 H CA -0.909 55.083 56.048 -0.094 0.000 1.157 217 H CB 2.264 32.011 29.762 -0.025 0.000 1.789 217 H HN 0.018 nan 8.280 nan 0.000 0.547 218 V N 2.913 122.795 119.914 -0.053 0.000 2.462 218 V HA 0.480 4.602 4.120 0.004 0.000 0.288 218 V C -0.604 175.352 176.094 -0.230 0.000 1.020 218 V CA -0.752 61.449 62.300 -0.164 0.000 0.857 218 V CB 1.326 33.032 31.823 -0.196 0.000 1.013 218 V HN 0.687 nan 8.190 nan 0.000 0.431 219 V N 1.150 120.943 119.914 -0.202 0.000 3.074 219 V HA 0.796 4.919 4.120 0.004 0.000 0.314 219 V C -1.152 174.859 176.094 -0.138 0.000 1.117 219 V CA -0.835 61.327 62.300 -0.231 0.000 1.014 219 V CB 2.494 34.297 31.823 -0.033 0.000 1.057 219 V HN 0.402 nan 8.190 nan 0.000 0.438 220 F N 1.361 121.240 119.950 -0.120 0.000 2.421 220 F HA 0.565 5.094 4.527 0.004 0.000 0.337 220 F C 1.230 176.935 175.800 -0.159 0.000 1.105 220 F CA -0.848 57.050 58.000 -0.170 0.000 1.049 220 F CB 0.602 39.506 39.000 -0.160 0.000 1.139 220 F HN 0.928 nan 8.300 nan 0.000 0.479 221 N N 1.566 120.262 118.700 -0.006 0.000 2.721 221 N HA -0.240 4.502 4.740 0.004 0.000 0.249 221 N C 1.042 176.551 175.510 -0.002 0.000 1.072 221 N CA 0.646 53.660 53.050 -0.060 0.000 0.710 221 N CB -0.664 37.776 38.487 -0.078 0.000 0.993 221 N HN 1.171 nan 8.380 nan 0.000 0.547 222 G N -1.971 106.846 108.800 0.028 0.000 2.184 222 G HA2 -0.069 3.893 3.960 0.004 0.000 0.264 222 G HA3 -0.069 3.893 3.960 0.004 0.000 0.264 222 G C 0.017 174.985 174.900 0.112 0.000 0.975 222 G CA 0.825 45.990 45.100 0.109 0.000 0.642 222 G HN 1.389 nan 8.290 nan 0.000 0.536 223 A N -1.698 121.153 122.820 0.052 0.000 2.597 223 A HA 0.735 5.057 4.320 0.004 0.000 0.292 223 A C -0.248 177.325 177.584 -0.019 0.000 1.057 223 A CA 0.086 52.129 52.037 0.010 0.000 0.674 223 A CB 0.884 19.870 19.000 -0.022 0.000 1.278 223 A HN 1.445 nan 8.150 nan 0.000 0.416 224 V N 1.455 121.354 119.914 -0.024 0.000 2.599 224 V HA 0.408 4.530 4.120 0.004 0.000 0.300 224 V C 1.715 177.778 176.094 -0.050 0.000 1.034 224 V CA 1.985 64.256 62.300 -0.048 0.000 1.115 224 V CB 0.503 32.316 31.823 -0.016 0.000 0.934 224 V HN 2.512 nan 8.190 nan 0.000 0.485 225 G N 3.947 112.702 108.800 -0.075 0.000 2.189 225 G HA2 -0.275 3.687 3.960 0.004 0.000 0.267 225 G HA3 -0.275 3.687 3.960 0.004 0.000 0.267 225 G C 1.028 175.894 174.900 -0.056 0.000 0.975 225 G CA 0.588 45.645 45.100 -0.071 0.000 0.644 225 G HN 1.405 nan 8.290 nan 0.000 0.537 226 A N -0.530 122.266 122.820 -0.040 0.000 2.024 226 A HA 0.307 4.629 4.320 0.004 0.000 0.220 226 A C 1.861 179.416 177.584 -0.048 0.000 1.164 226 A CA 1.642 53.662 52.037 -0.029 0.000 0.643 226 A CB -0.137 18.855 19.000 -0.014 0.000 0.806 226 A HN 0.957 nan 8.150 nan 0.000 0.451 227 L N 0.623 121.809 121.223 -0.061 0.000 3.154 227 L HA 0.207 4.549 4.340 0.004 0.000 0.266 227 L C 0.395 177.182 176.870 -0.139 0.000 1.300 227 L CA 0.002 54.770 54.840 -0.119 0.000 1.028 227 L CB -0.028 41.944 42.059 -0.145 0.000 1.412 227 L HN 0.447 nan 8.230 nan 0.000 0.564 228 T N -4.492 109.991 114.554 -0.119 0.000 2.858 228 T HA 0.797 5.149 4.350 0.004 0.000 0.285 228 T C 0.774 175.482 174.700 0.013 0.000 1.052 228 T CA 0.070 62.095 62.100 -0.124 0.000 1.009 228 T CB 2.446 71.129 68.868 -0.310 0.000 1.241 228 T HN 0.263 nan 8.240 nan 0.000 0.542 229 G N 1.253 110.130 108.800 0.129 0.000 2.622 229 G HA2 -0.314 3.648 3.960 0.004 0.000 0.307 229 G HA3 -0.314 3.648 3.960 0.004 0.000 0.307 229 G C 0.434 175.374 174.900 0.066 0.000 1.226 229 G CA 0.739 45.900 45.100 0.102 0.000 0.997 229 G HN 0.825 nan 8.290 nan 0.000 0.551 230 D N 1.161 121.587 120.400 0.044 0.000 2.371 230 D HA 0.051 4.693 4.640 0.004 0.000 0.221 230 D C 1.950 178.270 176.300 0.033 0.000 0.986 230 D CA 1.046 55.069 54.000 0.038 0.000 0.899 230 D CB 0.033 40.853 40.800 0.033 0.000 0.902 230 D HN 0.540 nan 8.370 nan 0.000 0.530 231 K N 0.170 120.580 120.400 0.017 0.000 2.455 231 K HA 0.337 4.659 4.320 0.004 0.000 0.206 231 K C 0.278 176.836 176.600 -0.069 0.000 1.027 231 K CA -0.307 55.980 56.287 -0.001 0.000 1.113 231 K CB 1.356 33.853 32.500 -0.005 0.000 0.850 231 K HN -0.066 nan 8.250 nan 0.000 0.503 232 A N 1.256 124.044 122.820 -0.054 0.000 2.445 232 A HA 0.251 4.573 4.320 0.004 0.000 0.242 232 A C 0.267 177.687 177.584 -0.273 0.000 1.075 232 A CA -0.145 51.818 52.037 -0.123 0.000 0.777 232 A CB 0.132 19.141 19.000 0.014 0.000 1.013 232 A HN 0.225 nan 8.150 nan 0.000 0.493 233 M N 1.171 120.399 119.600 -0.621 0.000 2.202 233 M HA 0.349 4.832 4.480 0.004 0.000 0.316 233 M C 0.796 176.828 176.300 -0.447 0.000 1.138 233 M CA 0.347 55.085 55.300 -0.937 0.000 1.151 233 M CB 0.951 32.310 32.600 -2.068 0.000 1.422 233 M HN 0.890 nan 8.290 nan 0.000 0.471 234 T N -0.923 113.579 114.554 -0.087 0.000 2.916 234 T HA 0.962 5.315 4.350 0.004 0.000 0.292 234 T C -0.911 173.919 174.700 0.217 0.000 1.064 234 T CA -0.838 61.328 62.100 0.111 0.000 1.011 234 T CB 2.074 71.013 68.868 0.119 0.000 1.152 234 T HN 0.926 nan 8.240 nan 0.000 0.510 235 A N 0.084 122.923 122.820 0.031 0.000 2.515 235 A HA 0.913 5.235 4.320 0.004 0.000 0.292 235 A C -1.249 176.265 177.584 -0.117 0.000 1.065 235 A CA -0.648 51.344 52.037 -0.075 0.000 0.641 235 A CB 0.620 19.391 19.000 -0.380 0.000 1.306 235 A HN 1.846 nan 8.150 nan 0.000 0.441 236 A N -0.328 122.454 122.820 -0.063 0.000 2.423 236 A HA 0.744 5.066 4.320 0.004 0.000 0.304 236 A C -0.389 177.211 177.584 0.026 0.000 1.104 236 A CA -0.502 51.529 52.037 -0.010 0.000 0.757 236 A CB 1.022 20.038 19.000 0.028 0.000 1.313 236 A HN 1.740 nan 8.150 nan 0.000 0.423 237 V N 1.293 121.245 119.914 0.064 0.000 2.617 237 V HA 0.382 4.504 4.120 0.004 0.000 0.304 237 V C 1.592 177.732 176.094 0.076 0.000 1.040 237 V CA 2.238 64.600 62.300 0.103 0.000 1.149 237 V CB 0.285 32.162 31.823 0.089 0.000 0.914 237 V HN 2.110 nan 8.190 nan 0.000 0.487 238 G N 3.703 112.547 108.800 0.075 0.000 2.234 238 G HA2 -0.197 3.766 3.960 0.004 0.000 0.235 238 G HA3 -0.197 3.766 3.960 0.004 0.000 0.235 238 G C 0.127 175.052 174.900 0.042 0.000 0.997 238 G CA 0.116 45.239 45.100 0.040 0.000 0.623 238 G HN 0.646 nan 8.290 nan 0.000 0.514 239 E N 1.024 121.271 120.200 0.078 0.000 2.354 239 E HA 0.445 4.797 4.350 0.004 0.000 0.269 239 E C 0.006 176.637 176.600 0.052 0.000 1.036 239 E CA -0.026 56.419 56.400 0.074 0.000 0.876 239 E CB 0.557 30.312 29.700 0.092 0.000 1.009 239 E HN 0.310 nan 8.360 nan 0.000 0.416 240 K N 1.846 122.234 120.400 -0.020 0.000 2.213 240 K HA 0.398 4.720 4.320 0.004 0.000 0.270 240 K C -1.052 175.404 176.600 -0.241 0.000 1.002 240 K CA -0.530 55.633 56.287 -0.206 0.000 0.868 240 K CB 1.572 33.983 32.500 -0.149 0.000 1.093 240 K HN 0.147 nan 8.250 nan 0.000 0.454 241 V N 3.896 123.611 119.914 -0.332 0.000 2.656 241 V HA 0.364 4.486 4.120 0.004 0.000 0.307 241 V C -0.981 174.932 176.094 -0.300 0.000 1.051 241 V CA -1.074 61.122 62.300 -0.173 0.000 0.893 241 V CB 1.779 33.690 31.823 0.147 0.000 0.999 241 V HN 0.559 nan 8.190 nan 0.000 0.426 242 L N 5.658 126.720 121.223 -0.267 0.000 2.296 242 L HA 0.654 4.996 4.340 0.004 0.000 0.286 242 L C -0.653 176.191 176.870 -0.044 0.000 1.023 242 L CA 0.149 54.884 54.840 -0.174 0.000 0.812 242 L CB 1.136 42.952 42.059 -0.407 0.000 1.223 242 L HN 0.563 nan 8.230 nan 0.000 0.421 243 I N 6.145 126.771 120.570 0.093 0.000 2.390 243 I HA 0.315 4.488 4.170 0.004 0.000 0.283 243 I C -0.631 175.616 176.117 0.217 0.000 1.016 243 I CA -0.775 60.613 61.300 0.148 0.000 1.151 243 I CB 1.570 39.644 38.000 0.123 0.000 1.293 243 I HN 0.243 nan 8.210 nan 0.000 0.458 244 V N 5.757 125.787 119.914 0.193 0.000 2.498 244 V HA 0.247 4.370 4.120 0.004 0.000 0.279 244 V C -0.386 175.920 176.094 0.353 0.000 1.048 244 V CA -0.339 62.109 62.300 0.247 0.000 0.967 244 V CB 1.179 33.088 31.823 0.143 0.000 0.988 244 V HN 0.635 nan 8.190 nan 0.000 0.473 245 H N 2.562 121.792 119.070 0.266 0.000 2.679 245 H HA 0.687 5.245 4.556 0.004 0.000 0.360 245 H C -0.324 175.122 175.328 0.198 0.000 1.105 245 H CA -0.153 56.028 56.048 0.222 0.000 1.196 245 H CB 1.695 31.612 29.762 0.257 0.000 1.636 245 H HN 0.806 nan 8.280 nan 0.000 0.531 246 S N 4.477 120.363 115.700 0.310 0.000 2.595 246 S HA 0.479 4.951 4.470 0.004 0.000 0.281 246 S C -1.348 173.358 174.600 0.176 0.000 1.117 246 S CA -0.938 57.410 58.200 0.245 0.000 0.873 246 S CB 2.494 65.826 63.200 0.220 0.000 1.108 246 S HN 0.599 nan 8.310 nan 0.000 0.477 247 Q N 0.542 120.405 119.800 0.105 0.000 2.406 247 Q HA 0.489 4.831 4.340 0.004 0.000 0.244 247 Q C -0.000 176.008 176.000 0.015 0.000 0.884 247 Q CA -0.251 55.581 55.803 0.048 0.000 0.813 247 Q CB 1.598 30.364 28.738 0.046 0.000 1.368 247 Q HN 0.990 nan 8.270 nan 0.000 0.439 248 A N 3.056 125.866 122.820 -0.018 0.000 2.167 248 A HA -0.015 4.308 4.320 0.004 0.000 0.214 248 A C 1.160 178.710 177.584 -0.057 0.000 1.151 248 A CA 1.522 53.535 52.037 -0.041 0.000 0.735 248 A CB 0.142 19.092 19.000 -0.084 0.000 0.802 248 A HN 0.623 nan 8.150 nan 0.000 0.467 249 N N -1.854 116.827 118.700 -0.031 0.000 2.166 249 N HA 0.140 4.882 4.740 0.004 0.000 0.222 249 N C 0.127 175.651 175.510 0.022 0.000 1.282 249 N CA -0.038 53.004 53.050 -0.013 0.000 0.890 249 N CB 0.544 39.029 38.487 -0.003 0.000 1.114 249 N HN 0.319 nan 8.380 nan 0.000 0.494 250 R N 0.193 120.704 120.500 0.018 0.000 2.698 250 R HA 0.268 4.611 4.340 0.004 0.000 0.275 250 R C -1.436 174.852 176.300 -0.019 0.000 1.001 250 R CA -0.637 55.479 56.100 0.027 0.000 0.896 250 R CB 0.958 31.292 30.300 0.057 0.000 1.218 250 R HN 0.031 nan 8.270 nan 0.000 0.462 251 D N 1.045 121.430 120.400 -0.025 0.000 2.400 251 D HA 0.116 4.758 4.640 0.004 0.000 0.238 251 D C -0.149 176.051 176.300 -0.168 0.000 1.157 251 D CA 0.780 54.688 54.000 -0.153 0.000 0.889 251 D CB 1.374 42.180 40.800 0.010 0.000 1.199 251 D HN 0.420 nan 8.370 nan 0.000 0.436 252 T N -0.560 113.784 114.554 -0.350 0.000 2.816 252 T HA 0.588 4.940 4.350 0.004 0.000 0.299 252 T C -1.559 172.941 174.700 -0.335 0.000 1.230 252 T CA -0.981 60.973 62.100 -0.243 0.000 1.007 252 T CB 1.045 69.814 68.868 -0.165 0.000 1.289 252 T HN 0.527 nan 8.240 nan 0.000 0.508 253 R N 1.874 122.229 120.500 -0.243 0.000 2.734 253 R HA 0.401 4.744 4.340 0.004 0.000 0.268 253 R C -3.253 172.775 176.300 -0.453 0.000 1.785 253 R CA -1.756 54.212 56.100 -0.220 0.000 1.461 253 R CB 0.797 31.109 30.300 0.021 0.000 1.308 253 R HN 0.311 nan 8.270 nan 0.000 0.586 254 P HA 0.074 nan 4.420 nan 0.000 0.269 254 P C -0.879 175.559 177.300 -1.437 0.000 1.215 254 P CA -0.194 62.202 63.100 -1.172 0.000 0.780 254 P CB 0.595 31.544 31.700 -1.252 0.000 0.898 255 N N 2.167 120.225 118.700 -1.070 0.000 2.493 255 N HA 0.161 4.903 4.740 0.004 0.000 0.279 255 N C -2.056 173.282 175.510 -0.287 0.000 1.082 255 N CA -0.520 52.119 53.050 -0.686 0.000 0.963 255 N CB 0.909 39.263 38.487 -0.221 0.000 1.627 255 N HN 0.145 nan 8.380 nan 0.000 0.499 256 L N 5.258 126.475 121.223 -0.011 0.000 2.302 256 L HA 0.482 4.824 4.340 0.004 0.000 0.285 256 L C -0.416 176.528 176.870 0.123 0.000 1.090 256 L CA -0.500 54.455 54.840 0.190 0.000 0.866 256 L CB -0.159 41.962 42.059 0.105 0.000 1.244 256 L HN 0.417 nan 8.230 nan 0.000 0.435 257 I N 5.983 126.663 120.570 0.183 0.000 2.662 257 I HA 0.224 4.396 4.170 0.004 0.000 0.285 257 I C 1.470 177.693 176.117 0.177 0.000 1.161 257 I CA 0.966 62.356 61.300 0.150 0.000 1.415 257 I CB -0.293 37.805 38.000 0.163 0.000 1.385 257 I HN 0.879 nan 8.210 nan 0.000 0.552 258 G N 4.529 113.364 108.800 0.058 0.000 2.238 258 G HA2 -0.141 3.821 3.960 0.004 0.000 0.217 258 G HA3 -0.141 3.821 3.960 0.004 0.000 0.217 258 G C 0.435 175.420 174.900 0.141 0.000 0.996 258 G CA -0.105 44.999 45.100 0.006 0.000 0.632 258 G HN 0.999 nan 8.290 nan 0.000 0.503 259 G N -1.186 107.619 108.800 0.010 0.000 3.252 259 G HA2 0.770 4.732 3.960 0.004 0.000 0.181 259 G HA3 0.770 4.732 3.960 0.004 0.000 0.181 259 G C -0.722 173.592 174.900 -0.976 0.000 1.187 259 G CA 0.053 44.899 45.100 -0.423 0.000 0.886 259 G HN 0.733 nan 8.290 nan 0.000 0.615 260 H N -2.623 116.007 119.070 -0.733 0.000 2.918 260 H HA 0.547 5.105 4.556 0.003 0.000 0.303 260 H C -0.200 174.925 175.328 -0.339 0.000 1.380 260 H CA -0.286 55.597 56.048 -0.276 0.000 1.134 260 H CB 1.433 31.151 29.762 -0.073 0.000 1.842 260 H HN 0.795 nan 8.280 nan 0.000 0.533 261 G N 0.224 109.037 108.800 0.020 0.000 2.800 261 G HA2 0.157 4.119 3.960 0.004 0.000 0.340 261 G HA3 0.157 4.119 3.960 0.004 0.000 0.340 261 G C -0.259 174.537 174.900 -0.174 0.000 1.089 261 G CA -0.387 44.522 45.100 -0.319 0.000 1.144 261 G HN 0.552 nan 8.290 nan 0.000 0.461 262 D N 1.057 121.476 120.400 0.031 0.000 2.133 262 D HA -0.095 4.547 4.640 0.004 0.000 0.195 262 D C -0.135 175.776 176.300 -0.649 0.000 0.997 262 D CA 1.658 55.551 54.000 -0.179 0.000 0.840 262 D CB 0.078 40.919 40.800 0.068 0.000 0.947 262 D HN 0.502 nan 8.370 nan 0.000 0.452 263 Y N -1.069 119.112 120.300 -0.198 0.000 2.354 263 Y HA 0.440 4.992 4.550 0.003 0.000 0.330 263 Y C -0.579 174.973 175.900 -0.579 0.000 1.011 263 Y CA -0.861 56.963 58.100 -0.459 0.000 1.099 263 Y CB 2.188 40.275 38.460 -0.621 0.000 1.179 263 Y HN -0.415 nan 8.280 nan 0.000 0.442 264 V N 2.825 122.421 119.914 -0.529 0.000 2.483 264 V HA 0.246 4.368 4.120 0.004 0.000 0.297 264 V C -0.945 174.931 176.094 -0.363 0.000 1.027 264 V CA -1.067 60.938 62.300 -0.491 0.000 0.855 264 V CB 1.651 33.082 31.823 -0.654 0.000 0.995 264 V HN 0.772 nan 8.190 nan 0.000 0.424 265 W N 4.057 125.355 121.300 -0.003 0.000 2.085 265 W HA 0.348 5.010 4.660 0.003 0.000 0.392 265 W C 1.171 177.690 176.519 0.000 0.000 0.862 265 W CA -0.257 57.115 57.345 0.046 0.000 1.542 265 W CB 0.664 30.209 29.460 0.141 0.000 1.672 265 W HN 0.852 nan 8.180 nan 0.000 0.309 266 A N 1.732 124.625 122.820 0.122 0.000 1.917 266 A HA -0.260 4.062 4.320 0.004 0.000 0.219 266 A C 2.133 179.801 177.584 0.140 0.000 1.182 266 A CA 2.658 54.784 52.037 0.148 0.000 0.633 266 A CB -0.722 18.373 19.000 0.159 0.000 0.819 266 A HN 0.465 nan 8.150 nan 0.000 0.448 267 T N -4.401 110.220 114.554 0.113 0.000 3.088 267 T HA 0.356 4.708 4.350 0.004 0.000 0.259 267 T C 1.496 176.172 174.700 -0.040 0.000 1.122 267 T CA 1.135 63.266 62.100 0.051 0.000 1.095 267 T CB -0.160 68.734 68.868 0.044 0.000 0.930 267 T HN 1.797 nan 8.240 nan 0.000 0.508 268 G N 1.427 110.217 108.800 -0.016 0.000 2.162 268 G HA2 -0.215 3.748 3.960 0.004 0.000 0.260 268 G HA3 -0.215 3.748 3.960 0.004 0.000 0.260 268 G C -0.085 174.488 174.900 -0.546 0.000 0.976 268 G CA 0.104 45.078 45.100 -0.211 0.000 0.655 268 G HN 0.613 nan 8.290 nan 0.000 0.533 269 K N 0.151 120.344 120.400 -0.344 0.000 2.265 269 K HA 0.531 4.853 4.320 0.004 0.000 0.267 269 K C 0.809 177.302 176.600 -0.178 0.000 0.994 269 K CA -1.117 54.926 56.287 -0.406 0.000 0.860 269 K CB 0.723 33.106 32.500 -0.196 0.000 1.099 269 K HN 0.154 nan 8.250 nan 0.000 0.448 270 F N 0.718 120.576 119.950 -0.154 0.000 2.333 270 F HA -0.154 4.375 4.527 0.004 0.000 0.300 270 F C 1.445 177.283 175.800 0.064 0.000 1.083 270 F CA 0.376 58.269 58.000 -0.178 0.000 1.395 270 F CB 0.082 38.903 39.000 -0.298 0.000 1.056 270 F HN 0.436 nan 8.300 nan 0.000 0.529 271 N N -0.403 118.424 118.700 0.211 0.000 2.467 271 N HA -0.015 4.727 4.740 0.004 0.000 0.184 271 N C 0.087 175.701 175.510 0.174 0.000 1.106 271 N CA 0.560 53.716 53.050 0.176 0.000 0.892 271 N CB -0.108 38.453 38.487 0.122 0.000 0.969 271 N HN 0.006 nan 8.380 nan 0.000 0.454 272 T N 2.839 117.517 114.554 0.207 0.000 2.744 272 T HA 0.319 4.671 4.350 0.004 0.000 0.291 272 T C -2.508 172.353 174.700 0.268 0.000 0.957 272 T CA -1.343 60.867 62.100 0.184 0.000 1.002 272 T CB 1.912 70.867 68.868 0.146 0.000 0.919 272 T HN -0.071 nan 8.240 nan 0.000 0.468 273 P HA 0.110 nan 4.420 nan 0.000 0.264 273 P C -2.241 175.077 177.300 0.030 0.000 1.183 273 P CA -0.961 62.224 63.100 0.142 0.000 0.763 273 P CB -0.209 31.537 31.700 0.075 0.000 0.807 274 P HA 0.093 nan 4.420 nan 0.000 0.271 274 P C -0.575 176.565 177.300 -0.268 0.000 1.218 274 P CA 0.084 62.887 63.100 -0.495 0.000 0.780 274 P CB 0.798 31.791 31.700 -1.177 0.000 0.901 275 D N 0.168 120.422 120.400 -0.244 0.000 2.354 275 D HA 0.291 4.934 4.640 0.004 0.000 0.247 275 D C 0.179 176.324 176.300 -0.258 0.000 1.138 275 D CA -0.020 53.876 54.000 -0.175 0.000 0.958 275 D CB 1.209 41.942 40.800 -0.110 0.000 1.144 275 D HN 0.215 nan 8.370 nan 0.000 0.458 276 V N -2.513 117.259 119.914 -0.236 0.000 3.001 276 V HA 0.434 4.556 4.120 0.004 0.000 0.314 276 V C -0.422 175.521 176.094 -0.251 0.000 1.099 276 V CA -0.931 61.164 62.300 -0.343 0.000 0.989 276 V CB 2.016 33.601 31.823 -0.395 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.434 277 D N 0.084 120.315 120.400 -0.283 0.000 2.837 277 D HA -0.146 4.497 4.640 0.004 0.000 0.230 277 D C 0.278 176.541 176.300 -0.062 0.000 1.152 277 D CA 1.117 55.005 54.000 -0.186 0.000 0.736 277 D CB -0.715 39.971 40.800 -0.189 0.000 1.084 277 D HN 0.820 nan 8.370 nan 0.000 0.429 278 Q N 0.126 119.906 119.800 -0.032 0.000 2.364 278 Q HA 0.092 4.434 4.340 0.004 0.000 0.267 278 Q C 1.776 177.940 176.000 0.274 0.000 0.999 278 Q CA 0.394 56.265 55.803 0.113 0.000 0.886 278 Q CB 0.864 29.677 28.738 0.125 0.000 1.243 278 Q HN 0.607 nan 8.270 nan 0.000 0.415 279 E N 0.792 121.140 120.200 0.246 0.000 2.110 279 E HA 0.060 4.412 4.350 0.004 0.000 0.193 279 E C -0.267 176.432 176.600 0.165 0.000 0.950 279 E CA 0.462 56.982 56.400 0.200 0.000 0.840 279 E CB 0.357 30.113 29.700 0.093 0.000 0.809 279 E HN 0.356 nan 8.360 nan 0.000 0.465 280 T N 1.379 116.010 114.554 0.128 0.000 2.879 280 T HA 0.397 4.749 4.350 0.004 0.000 0.290 280 T C -1.403 173.404 174.700 0.178 0.000 0.993 280 T CA -0.864 61.213 62.100 -0.038 0.000 0.975 280 T CB 0.790 69.565 68.868 -0.154 0.000 0.981 280 T HN 0.337 nan 8.240 nan 0.000 0.439 281 W N 2.348 123.659 121.300 0.017 0.000 2.594 281 W HA 0.859 5.521 4.660 0.004 0.000 0.365 281 W C -1.140 175.443 176.519 0.106 0.000 1.196 281 W CA -1.463 55.914 57.345 0.054 0.000 1.258 281 W CB 0.610 30.096 29.460 0.042 0.000 1.405 281 W HN 0.498 nan 8.180 nan 0.000 0.640 282 F N 2.072 122.137 119.950 0.191 0.000 2.518 282 F HA 0.622 5.152 4.527 0.004 0.000 0.323 282 F C -1.122 174.736 175.800 0.096 0.000 1.129 282 F CA -1.644 56.395 58.000 0.065 0.000 0.920 282 F CB 0.932 39.959 39.000 0.044 0.000 1.160 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.549 128.759 120.570 -0.600 0.000 2.410 283 I HA 0.342 4.514 4.170 0.004 0.000 0.286 283 I C -2.289 173.427 176.117 -0.668 0.000 1.009 283 I CA -2.134 58.931 61.300 -0.392 0.000 1.111 283 I CB 1.975 39.874 38.000 -0.168 0.000 1.262 283 I HN 0.385 nan 8.210 nan 0.000 0.443 284 P HA 0.089 nan 4.420 nan 0.000 0.274 284 P C 0.161 177.397 177.300 -0.107 0.000 1.231 284 P CA -0.094 62.862 63.100 -0.239 0.000 0.790 284 P CB 0.807 32.538 31.700 0.053 0.000 0.951 285 G N 0.496 109.265 108.800 -0.052 0.000 2.305 285 G HA2 0.307 4.270 3.960 0.004 0.000 0.243 285 G HA3 0.307 4.270 3.960 0.004 0.000 0.243 285 G C 0.987 175.912 174.900 0.043 0.000 1.288 285 G CA 0.333 45.431 45.100 -0.004 0.000 0.901 285 G HN 0.899 nan 8.290 nan 0.000 0.516 286 G N -0.224 108.617 108.800 0.069 0.000 2.134 286 G HA2 0.319 4.282 3.960 0.004 0.000 0.209 286 G HA3 0.319 4.282 3.960 0.004 0.000 0.209 286 G C 0.253 175.292 174.900 0.232 0.000 0.993 286 G CA 0.581 45.788 45.100 0.178 0.000 0.669 286 G HN 2.110 nan 8.290 nan 0.000 0.519 287 A N -1.306 121.587 122.820 0.123 0.000 2.602 287 A HA 1.119 5.442 4.320 0.004 0.000 0.290 287 A C -0.218 177.404 177.584 0.063 0.000 1.114 287 A CA 0.140 52.241 52.037 0.106 0.000 0.683 287 A CB 1.073 20.108 19.000 0.059 0.000 1.281 287 A HN 2.108 nan 8.150 nan 0.000 0.416 288 A N -0.685 122.153 122.820 0.030 0.000 2.413 288 A HA 0.943 5.265 4.320 0.004 0.000 0.307 288 A C 0.076 177.677 177.584 0.028 0.000 1.087 288 A CA -0.086 51.981 52.037 0.050 0.000 0.750 288 A CB 1.591 20.599 19.000 0.012 0.000 1.296 288 A HN 2.250 nan 8.150 nan 0.000 0.423 289 G N -1.085 107.790 108.800 0.126 0.000 2.730 289 G HA2 0.839 4.801 3.960 0.004 0.000 0.289 289 G HA3 0.839 4.801 3.960 0.004 0.000 0.289 289 G C -0.888 174.153 174.900 0.235 0.000 1.341 289 G CA -0.100 45.097 45.100 0.161 0.000 0.932 289 G HN 1.841 nan 8.290 nan 0.000 0.481 290 A N -1.076 121.918 122.820 0.291 0.000 2.455 290 A HA 0.911 5.234 4.320 0.004 0.000 0.300 290 A C -0.469 177.328 177.584 0.355 0.000 1.040 290 A CA 0.010 52.265 52.037 0.363 0.000 0.697 290 A CB 1.585 20.831 19.000 0.410 0.000 1.265 290 A HN 2.138 nan 8.150 nan 0.000 0.407 291 A N 1.241 124.206 122.820 0.242 0.000 2.355 291 A HA 0.791 5.113 4.320 0.004 0.000 0.317 291 A C -1.316 176.400 177.584 0.221 0.000 1.094 291 A CA -0.401 51.641 52.037 0.008 0.000 0.764 291 A CB 0.818 19.628 19.000 -0.317 0.000 1.230 291 A HN 1.475 nan 8.150 nan 0.000 0.448 292 F N 2.407 122.409 119.950 0.086 0.000 2.458 292 F HA 0.706 5.235 4.527 0.003 0.000 0.336 292 F C -1.224 174.671 175.800 0.159 0.000 1.114 292 F CA -0.694 57.413 58.000 0.178 0.000 0.987 292 F CB 1.375 40.534 39.000 0.265 0.000 1.130 292 F HN 0.597 nan 8.300 nan 0.000 0.458 293 Y N 3.238 123.437 120.300 -0.168 0.000 2.513 293 Y HA 0.480 5.033 4.550 0.004 0.000 0.340 293 Y C -1.167 174.541 175.900 -0.320 0.000 1.055 293 Y CA -0.991 56.990 58.100 -0.198 0.000 1.020 293 Y CB 2.093 40.298 38.460 -0.425 0.000 1.301 293 Y HN 0.532 nan 8.280 nan 0.000 0.453 294 T N 6.878 120.865 114.554 -0.945 0.000 2.788 294 T HA 0.396 4.749 4.350 0.004 0.000 0.296 294 T C -0.766 173.268 174.700 -1.109 0.000 1.009 294 T CA -0.288 61.404 62.100 -0.680 0.000 0.949 294 T CB -0.310 68.404 68.868 -0.257 0.000 0.946 294 T HN 0.359 nan 8.240 nan 0.000 0.453 295 F N 2.437 122.050 119.950 -0.561 0.000 2.538 295 F HA 0.137 4.666 4.527 0.003 0.000 0.371 295 F C 1.800 177.503 175.800 -0.160 0.000 1.087 295 F CA 0.200 58.018 58.000 -0.304 0.000 1.250 295 F CB 0.782 39.705 39.000 -0.129 0.000 1.110 295 F HN 0.599 nan 8.300 nan 0.000 0.570 296 Q N 0.955 120.821 119.800 0.109 0.000 2.245 296 Q HA 0.166 4.508 4.340 0.004 0.000 0.236 296 Q C -0.263 175.768 176.000 0.052 0.000 0.842 296 Q CA 0.062 55.896 55.803 0.052 0.000 0.945 296 Q CB 0.986 29.730 28.738 0.010 0.000 1.122 296 Q HN 0.560 nan 8.270 nan 0.000 0.506 297 Q N 0.985 120.898 119.800 0.188 0.000 2.397 297 Q HA 0.447 4.789 4.340 0.004 0.000 0.275 297 Q C -2.602 173.585 176.000 0.312 0.000 1.090 297 Q CA -1.890 53.962 55.803 0.082 0.000 0.809 297 Q CB 2.674 31.349 28.738 -0.106 0.000 1.362 297 Q HN -0.018 nan 8.270 nan 0.000 0.431 298 P HA 0.594 nan 4.420 nan 0.000 0.280 298 P C -0.097 177.404 177.300 0.335 0.000 1.272 298 P CA 0.143 63.422 63.100 0.298 0.000 0.819 298 P CB 1.493 33.342 31.700 0.249 0.000 1.122 299 G N -0.223 108.734 108.800 0.261 0.000 2.373 299 G HA2 -0.059 3.903 3.960 0.004 0.000 0.634 299 G HA3 -0.059 3.903 3.960 0.004 0.000 0.634 299 G C -1.468 173.544 174.900 0.187 0.000 1.267 299 G CA -0.532 44.675 45.100 0.178 0.000 1.008 299 G HN 0.682 nan 8.290 nan 0.000 0.497 300 I N 0.063 120.677 120.570 0.072 0.000 2.440 300 I HA 0.727 4.899 4.170 0.004 0.000 0.294 300 I C -0.677 175.472 176.117 0.054 0.000 0.995 300 I CA -1.008 60.349 61.300 0.095 0.000 1.306 300 I CB 0.709 38.681 38.000 -0.046 0.000 1.407 300 I HN 0.513 nan 8.210 nan 0.000 0.501 301 Y N 5.191 125.592 120.300 0.167 0.000 2.499 301 Y HA 0.668 5.220 4.550 0.003 0.000 0.347 301 Y C 0.071 176.151 175.900 0.299 0.000 0.987 301 Y CA -0.867 57.378 58.100 0.241 0.000 1.044 301 Y CB 2.031 40.696 38.460 0.342 0.000 1.245 301 Y HN 0.555 nan 8.280 nan 0.000 0.461 302 A N 2.331 125.420 122.820 0.449 0.000 2.288 302 A HA 0.542 4.864 4.320 0.004 0.000 0.320 302 A C -2.011 175.863 177.584 0.483 0.000 1.217 302 A CA -0.562 51.780 52.037 0.508 0.000 0.840 302 A CB 0.115 19.368 19.000 0.421 0.000 1.179 302 A HN 0.676 nan 8.150 nan 0.000 0.504 303 Y N 3.781 124.306 120.300 0.375 0.000 2.369 303 Y HA 0.518 5.070 4.550 0.004 0.000 0.337 303 Y C -0.191 175.855 175.900 0.242 0.000 0.961 303 Y CA -0.584 57.685 58.100 0.283 0.000 1.186 303 Y CB 1.241 39.914 38.460 0.355 0.000 1.139 303 Y HN 0.855 nan 8.280 nan 0.000 0.494 304 V N 3.544 123.312 119.914 -0.243 0.000 3.160 304 V HA 0.566 4.689 4.120 0.004 0.000 0.310 304 V C -1.092 174.821 176.094 -0.302 0.000 1.181 304 V CA -1.199 60.983 62.300 -0.197 0.000 1.047 304 V CB 2.041 33.674 31.823 -0.316 0.000 1.068 304 V HN 0.807 nan 8.190 nan 0.000 0.441 305 N N 1.417 120.011 118.700 -0.177 0.000 2.411 305 N HA 0.142 4.885 4.740 0.004 0.000 0.259 305 N C 0.274 175.654 175.510 -0.215 0.000 1.103 305 N CA 0.037 52.981 53.050 -0.177 0.000 0.954 305 N CB 0.382 38.787 38.487 -0.137 0.000 1.085 305 N HN 0.958 nan 8.380 nan 0.000 0.485 306 H N 3.204 122.137 119.070 -0.228 0.000 2.682 306 H HA 0.029 4.587 4.556 0.004 0.000 0.293 306 H C -0.406 174.864 175.328 -0.096 0.000 1.080 306 H CA 0.137 56.090 56.048 -0.159 0.000 1.189 306 H CB -0.240 29.433 29.762 -0.149 0.000 1.311 306 H HN 0.528 nan 8.280 nan 0.000 0.599 307 N N 1.315 120.005 118.700 -0.017 0.000 2.485 307 N HA 0.012 4.755 4.740 0.004 0.000 0.243 307 N C 1.022 176.478 175.510 -0.091 0.000 0.987 307 N CA -0.314 52.738 53.050 0.004 0.000 0.940 307 N CB 0.544 39.024 38.487 -0.011 0.000 1.122 307 N HN 0.288 nan 8.380 nan 0.000 0.509 308 L N 3.429 124.611 121.223 -0.069 0.000 2.353 308 L HA -0.103 4.239 4.340 0.004 0.000 0.220 308 L C 1.841 178.697 176.870 -0.024 0.000 1.133 308 L CA 0.819 55.611 54.840 -0.079 0.000 0.798 308 L CB -0.156 41.940 42.059 0.062 0.000 0.922 308 L HN 0.586 nan 8.230 nan 0.000 0.445 309 I N -0.375 120.180 120.570 -0.026 0.000 2.286 309 I HA -0.204 3.968 4.170 0.004 0.000 0.245 309 I C 2.358 178.426 176.117 -0.083 0.000 1.104 309 I CA 1.129 62.416 61.300 -0.021 0.000 1.397 309 I CB -0.203 37.788 38.000 -0.015 0.000 1.072 309 I HN 0.249 nan 8.210 nan 0.000 0.417 310 E N 1.151 121.277 120.200 -0.122 0.000 2.106 310 E HA -0.174 4.178 4.350 0.004 0.000 0.192 310 E C 2.351 178.781 176.600 -0.284 0.000 0.984 310 E CA 1.234 57.531 56.400 -0.173 0.000 0.806 310 E CB -0.128 29.480 29.700 -0.152 0.000 0.750 310 E HN 0.497 nan 8.360 nan 0.000 0.458 311 A N 0.587 123.175 122.820 -0.387 0.000 1.855 311 A HA -0.109 4.213 4.320 0.004 0.000 0.215 311 A C 1.743 178.898 177.584 -0.715 0.000 1.191 311 A CA 1.169 52.799 52.037 -0.678 0.000 0.613 311 A CB -0.532 17.886 19.000 -0.971 0.000 0.829 311 A HN 0.213 nan 8.150 nan 0.000 0.442 312 F N -1.283 118.588 119.950 -0.131 0.000 2.731 312 F HA 0.174 4.703 4.527 0.003 0.000 0.298 312 F C 2.271 178.017 175.800 -0.090 0.000 1.106 312 F CA 0.245 58.185 58.000 -0.101 0.000 1.329 312 F CB 0.470 39.424 39.000 -0.076 0.000 1.100 312 F HN 0.107 nan 8.300 nan 0.000 0.592 313 E N -0.184 120.033 120.200 0.028 0.000 2.244 313 E HA 0.110 4.462 4.350 0.004 0.000 0.196 313 E C 1.830 178.383 176.600 -0.078 0.000 0.939 313 E CA 0.595 56.989 56.400 -0.010 0.000 0.884 313 E CB 0.108 29.799 29.700 -0.015 0.000 0.850 313 E HN 0.253 nan 8.360 nan 0.000 0.481 314 L N -0.800 120.348 121.223 -0.125 0.000 2.513 314 L HA 0.275 4.617 4.340 0.004 0.000 0.222 314 L C 1.504 178.273 176.870 -0.169 0.000 1.096 314 L CA 1.141 55.881 54.840 -0.166 0.000 0.857 314 L CB 0.178 42.139 42.059 -0.164 0.000 1.026 314 L HN 0.289 nan 8.230 nan 0.000 0.469 315 G N -1.320 107.353 108.800 -0.212 0.000 2.205 315 G HA2 -0.155 3.808 3.960 0.004 0.000 0.180 315 G HA3 -0.155 3.808 3.960 0.004 0.000 0.180 315 G C 0.671 175.282 174.900 -0.482 0.000 1.004 315 G CA -0.090 44.860 45.100 -0.250 0.000 0.670 315 G HN 0.447 nan 8.290 nan 0.000 0.496 316 A N 0.307 122.751 122.820 -0.627 0.000 3.077 316 A HA 0.823 5.145 4.320 0.004 0.000 0.255 316 A C 0.737 177.700 177.584 -1.034 0.000 1.728 316 A CA 1.298 52.654 52.037 -1.134 0.000 1.383 316 A CB -0.784 17.749 19.000 -0.778 0.000 1.097 316 A HN 2.035 nan 8.150 nan 0.000 0.634 317 A N 0.257 122.625 122.820 -0.753 0.000 2.455 317 A HA 0.846 5.168 4.320 0.004 0.000 0.300 317 A C -0.237 177.366 177.584 0.033 0.000 1.040 317 A CA 0.172 52.057 52.037 -0.254 0.000 0.697 317 A CB 1.184 19.965 19.000 -0.365 0.000 1.265 317 A HN 1.727 nan 8.150 nan 0.000 0.407 318 A N 1.497 124.488 122.820 0.286 0.000 2.486 318 A HA 0.927 5.250 4.320 0.004 0.000 0.289 318 A C -0.775 176.925 177.584 0.194 0.000 1.176 318 A CA -0.551 51.582 52.037 0.160 0.000 0.757 318 A CB 1.027 20.174 19.000 0.246 0.000 1.337 318 A HN 0.983 nan 8.150 nan 0.000 0.423 319 H N -1.494 117.629 119.070 0.089 0.000 2.747 319 H HA 0.628 5.186 4.556 0.004 0.000 0.371 319 H C -1.848 173.462 175.328 -0.029 0.000 1.161 319 H CA -0.442 55.685 56.048 0.133 0.000 1.167 319 H CB 2.099 31.924 29.762 0.104 0.000 1.732 319 H HN 0.491 nan 8.280 nan 0.000 0.544 320 F N 1.537 121.632 119.950 0.241 0.000 2.507 320 F HA 0.275 4.804 4.527 0.003 0.000 0.325 320 F C -0.197 175.674 175.800 0.117 0.000 1.116 320 F CA -0.821 57.230 58.000 0.084 0.000 0.930 320 F CB 1.771 40.801 39.000 0.050 0.000 1.146 320 F HN 0.171 nan 8.300 nan 0.000 0.447 321 K N 4.247 124.755 120.400 0.180 0.000 2.339 321 K HA 0.581 4.904 4.320 0.004 0.000 0.264 321 K C -1.794 174.860 176.600 0.091 0.000 0.986 321 K CA -0.369 56.001 56.287 0.139 0.000 0.866 321 K CB 1.234 33.783 32.500 0.082 0.000 1.103 321 K HN 0.453 nan 8.250 nan 0.000 0.441 322 V N 4.122 124.101 119.914 0.108 0.000 2.448 322 V HA 0.344 4.467 4.120 0.004 0.000 0.295 322 V C 0.408 176.548 176.094 0.077 0.000 1.025 322 V CA -0.841 61.461 62.300 0.004 0.000 0.859 322 V CB 1.548 33.312 31.823 -0.099 0.000 0.988 322 V HN 0.898 nan 8.190 nan 0.000 0.431 323 T N 1.487 116.069 114.554 0.048 0.000 2.874 323 T HA 0.879 5.231 4.350 0.004 0.000 0.281 323 T C 0.321 175.070 174.700 0.083 0.000 0.994 323 T CA 0.220 62.362 62.100 0.071 0.000 1.015 323 T CB 1.710 70.612 68.868 0.056 0.000 1.028 323 T HN 1.785 nan 8.240 nan 0.000 0.523 324 G N -0.051 108.805 108.800 0.093 0.000 2.347 324 G HA2 0.174 4.136 3.960 0.004 0.000 0.341 324 G HA3 0.174 4.136 3.960 0.004 0.000 0.341 324 G C -1.430 173.544 174.900 0.124 0.000 1.287 324 G CA -0.805 44.353 45.100 0.097 0.000 0.984 324 G HN 0.977 nan 8.290 nan 0.000 0.526 325 E N -0.160 120.109 120.200 0.115 0.000 2.216 325 E HA 0.357 4.709 4.350 0.004 0.000 0.279 325 E C -0.074 176.632 176.600 0.176 0.000 0.997 325 E CA -0.915 55.571 56.400 0.144 0.000 0.817 325 E CB 0.920 30.683 29.700 0.105 0.000 1.096 325 E HN 0.552 nan 8.360 nan 0.000 0.393 326 W N 4.695 126.030 121.300 0.057 0.000 2.158 326 W HA 0.072 4.734 4.660 0.003 0.000 0.339 326 W C -0.486 176.068 176.519 0.058 0.000 1.294 326 W CA -0.071 57.310 57.345 0.061 0.000 1.231 326 W CB 0.829 30.317 29.460 0.046 0.000 1.143 326 W HN 0.485 nan 8.180 nan 0.000 0.571 327 N N 4.261 122.546 118.700 -0.691 0.000 2.621 327 N HA 0.022 4.764 4.740 0.004 0.000 0.237 327 N C 0.301 175.621 175.510 -0.317 0.000 0.997 327 N CA -0.062 52.767 53.050 -0.368 0.000 0.918 327 N CB 0.399 38.693 38.487 -0.321 0.000 1.122 327 N HN 0.386 nan 8.380 nan 0.000 0.510 328 D N 1.205 121.660 120.400 0.092 0.000 2.350 328 D HA -0.150 4.492 4.640 0.004 0.000 0.216 328 D C 0.760 177.132 176.300 0.120 0.000 0.968 328 D CA 0.692 54.843 54.000 0.252 0.000 0.894 328 D CB 0.520 41.481 40.800 0.268 0.000 0.909 328 D HN 0.608 nan 8.370 nan 0.000 0.520 329 D N 0.832 121.256 120.400 0.040 0.000 2.103 329 D HA -0.078 4.564 4.640 0.004 0.000 0.199 329 D C 2.312 178.621 176.300 0.015 0.000 0.978 329 D CA 0.570 54.587 54.000 0.027 0.000 0.829 329 D CB -0.113 40.692 40.800 0.007 0.000 0.981 329 D HN 0.156 nan 8.370 nan 0.000 0.464 330 L N -1.019 120.183 121.223 -0.035 0.000 2.093 330 L HA 0.043 4.386 4.340 0.004 0.000 0.208 330 L C 1.287 178.165 176.870 0.015 0.000 1.085 330 L CA 0.557 55.374 54.840 -0.037 0.000 0.755 330 L CB -0.061 41.932 42.059 -0.110 0.000 0.904 330 L HN 0.173 nan 8.230 nan 0.000 0.435 331 M N -1.406 118.225 119.600 0.053 0.000 2.365 331 M HA 0.318 4.800 4.480 0.004 0.000 0.288 331 M C -1.470 175.094 176.300 0.440 0.000 1.152 331 M CA -0.162 55.273 55.300 0.225 0.000 0.948 331 M CB 2.419 35.190 32.600 0.286 0.000 1.729 331 M HN -0.232 nan 8.290 nan 0.000 0.487 332 T N 1.421 116.159 114.554 0.307 0.000 3.012 332 T HA 0.340 4.692 4.350 0.004 0.000 0.330 332 T C -1.581 173.192 174.700 0.122 0.000 1.321 332 T CA -0.392 61.859 62.100 0.253 0.000 1.067 332 T CB 1.770 70.761 68.868 0.204 0.000 1.235 332 T HN 0.678 nan 8.240 nan 0.000 0.479 333 S N 3.433 119.161 115.700 0.047 0.000 2.494 333 S HA 0.281 4.753 4.470 0.004 0.000 0.312 333 S C 1.475 176.082 174.600 0.012 0.000 1.121 333 S CA -0.607 57.598 58.200 0.009 0.000 1.068 333 S CB -0.244 62.928 63.200 -0.047 0.000 1.141 333 S HN 0.555 nan 8.310 nan 0.000 0.527 334 V N 5.020 124.949 119.914 0.026 0.000 2.515 334 V HA 0.053 4.175 4.120 0.004 0.000 0.250 334 V C 0.679 176.779 176.094 0.009 0.000 1.058 334 V CA 1.110 63.423 62.300 0.022 0.000 1.064 334 V CB -0.481 31.358 31.823 0.026 0.000 0.675 334 V HN 0.743 nan 8.190 nan 0.000 0.461 335 L N 0.237 121.462 121.223 0.004 0.000 2.518 335 L HA 0.745 5.087 4.340 0.004 0.000 0.262 335 L C -0.043 176.821 176.870 -0.010 0.000 0.982 335 L CA -0.423 54.415 54.840 -0.003 0.000 0.873 335 L CB 0.902 42.961 42.059 0.000 0.000 1.198 335 L HN 0.018 nan 8.230 nan 0.000 0.427 336 A N 5.430 128.239 122.820 -0.019 0.000 2.466 336 A HA 0.553 4.875 4.320 0.004 0.000 0.238 336 A C -2.152 175.419 177.584 -0.022 0.000 1.074 336 A CA -0.754 51.266 52.037 -0.028 0.000 0.774 336 A CB -0.774 18.203 19.000 -0.038 0.000 1.015 336 A HN 0.663 nan 8.150 nan 0.000 0.498 337 P HA 0.073 nan 4.420 nan 0.000 0.259 337 P C -0.418 176.871 177.300 -0.018 0.000 1.163 337 P CA 1.053 64.141 63.100 -0.020 0.000 0.760 337 P CB 0.252 31.938 31.700 -0.024 0.000 0.762 338 S N 1.188 116.879 115.700 -0.014 0.000 2.552 338 S HA 0.653 5.125 4.470 0.004 0.000 0.272 338 S C 0.187 174.781 174.600 -0.010 0.000 1.150 338 S CA -0.670 57.523 58.200 -0.012 0.000 0.849 338 S CB 1.032 64.225 63.200 -0.012 0.000 1.113 338 S HN 0.558 nan 8.310 nan 0.000 0.458 339 G N 0.000 108.794 108.800 -0.010 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.004 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