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 1q62_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWEN PAQNTAHLDQ FERIKTLGTG SFGRVMLVKH DATA SEQUENCE METGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY APGGEMFSHL RRIGRFSEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL MIDQQGYIQV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFSEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.615 176.600 0.025 0.000 1.382 13 E CA 0.000 56.407 56.400 0.012 0.000 0.976 13 E CB 0.000 29.702 29.700 0.004 0.000 0.812 14 S N -0.183 115.532 115.700 0.026 0.000 2.461 14 S HA -0.003 4.798 4.470 0.552 0.000 0.228 14 S C 1.523 176.163 174.600 0.066 0.000 1.005 14 S CA 0.924 59.148 58.200 0.040 0.000 0.942 14 S CB 0.177 63.389 63.200 0.019 0.000 0.776 14 S HN 0.346 nan 8.310 nan 0.000 0.514 15 V N 1.302 121.245 119.914 0.049 0.000 2.302 15 V HA -0.037 4.415 4.120 0.552 0.000 0.243 15 V C 2.364 178.533 176.094 0.125 0.000 1.036 15 V CA 1.425 63.778 62.300 0.087 0.000 1.020 15 V CB -0.476 31.363 31.823 0.027 0.000 0.657 15 V HN 0.256 nan 8.190 nan 0.000 0.453 16 K N 0.524 120.961 120.400 0.061 0.000 2.127 16 K HA -0.254 4.398 4.320 0.552 0.000 0.208 16 K C 2.040 178.665 176.600 0.042 0.000 1.047 16 K CA 2.119 58.428 56.287 0.038 0.000 0.927 16 K CB -0.377 32.133 32.500 0.016 0.000 0.716 16 K HN 0.753 nan 8.250 nan 0.000 0.450 17 E N -0.886 119.354 120.200 0.067 0.000 2.076 17 E HA -0.145 4.537 4.350 0.552 0.000 0.190 17 E C 1.921 178.572 176.600 0.085 0.000 0.979 17 E CA 0.606 57.044 56.400 0.063 0.000 0.807 17 E CB -0.387 29.353 29.700 0.067 0.000 0.761 17 E HN 0.223 nan 8.360 nan 0.000 0.454 18 F N 1.169 121.125 119.950 0.010 0.000 2.126 18 F HA -0.144 4.710 4.527 0.545 0.000 0.299 18 F C 1.635 177.475 175.800 0.068 0.000 1.096 18 F CA 1.098 59.113 58.000 0.026 0.000 1.255 18 F CB -0.175 38.812 39.000 -0.021 0.000 0.997 18 F HN 0.106 nan 8.300 nan 0.000 0.479 19 L N 0.514 121.649 121.223 -0.146 0.000 2.093 19 L HA -0.030 4.642 4.340 0.552 0.000 0.208 19 L C 2.778 179.541 176.870 -0.180 0.000 1.085 19 L CA 1.721 56.440 54.840 -0.202 0.000 0.755 19 L CB -2.126 39.908 42.059 -0.042 0.000 0.904 19 L HN 0.273 nan 8.230 nan 0.000 0.435 20 A N -0.792 121.969 122.820 -0.099 0.000 1.933 20 A HA -0.244 4.407 4.320 0.552 0.000 0.218 20 A C 2.471 180.014 177.584 -0.068 0.000 1.175 20 A CA 1.844 53.841 52.037 -0.066 0.000 0.628 20 A CB -0.411 18.572 19.000 -0.028 0.000 0.814 20 A HN 0.370 nan 8.150 nan 0.000 0.444 21 K N -0.535 119.812 120.400 -0.088 0.000 2.103 21 K HA 0.040 4.692 4.320 0.552 0.000 0.204 21 K C 2.124 178.677 176.600 -0.079 0.000 1.052 21 K CA 0.928 57.180 56.287 -0.058 0.000 0.945 21 K CB -0.255 32.229 32.500 -0.028 0.000 0.722 21 K HN 0.369 nan 8.250 nan 0.000 0.443 22 A N 1.321 124.020 122.820 -0.202 0.000 1.972 22 A HA -0.177 4.474 4.320 0.552 0.000 0.219 22 A C 1.972 179.545 177.584 -0.018 0.000 1.169 22 A CA 1.561 53.510 52.037 -0.147 0.000 0.635 22 A CB -0.331 18.479 19.000 -0.318 0.000 0.810 22 A HN 0.286 nan 8.150 nan 0.000 0.446 23 K N -0.232 120.129 120.400 -0.064 0.000 2.103 23 K HA -0.117 4.534 4.320 0.552 0.000 0.204 23 K C 1.863 178.512 176.600 0.081 0.000 1.052 23 K CA 1.340 57.621 56.287 -0.010 0.000 0.945 23 K CB -0.109 32.353 32.500 -0.063 0.000 0.722 23 K HN 0.626 nan 8.250 nan 0.000 0.443 24 E N 0.454 120.678 120.200 0.040 0.000 2.072 24 E HA -0.210 4.471 4.350 0.552 0.000 0.191 24 E C 1.625 178.267 176.600 0.071 0.000 0.985 24 E CA 1.380 57.809 56.400 0.050 0.000 0.801 24 E CB -0.076 29.641 29.700 0.027 0.000 0.750 24 E HN 0.343 nan 8.360 nan 0.000 0.452 25 D N 0.300 120.749 120.400 0.081 0.000 2.097 25 D HA -0.195 4.777 4.640 0.552 0.000 0.195 25 D C 1.706 178.089 176.300 0.138 0.000 0.989 25 D CA 0.955 55.014 54.000 0.099 0.000 0.827 25 D CB -0.144 40.721 40.800 0.108 0.000 0.966 25 D HN 0.122 nan 8.370 nan 0.000 0.456 26 F N 0.206 120.180 119.950 0.040 0.000 2.113 26 F HA -0.100 4.758 4.527 0.552 0.000 0.297 26 F C 1.877 177.733 175.800 0.094 0.000 1.103 26 F CA 0.792 58.827 58.000 0.058 0.000 1.248 26 F CB -0.359 38.636 39.000 -0.009 0.000 0.999 26 F HN -0.031 nan 8.300 nan 0.000 0.475 27 L N 1.240 122.494 121.223 0.053 0.000 2.081 27 L HA -0.247 4.424 4.340 0.552 0.000 0.212 27 L C 2.319 179.180 176.870 -0.014 0.000 1.080 27 L CA 1.758 56.594 54.840 -0.005 0.000 0.754 27 L CB -1.229 40.882 42.059 0.087 0.000 0.893 27 L HN 0.186 nan 8.230 nan 0.000 0.433 28 K N -0.678 119.718 120.400 -0.006 0.000 2.057 28 K HA -0.182 4.469 4.320 0.552 0.000 0.207 28 K C 2.001 178.577 176.600 -0.041 0.000 1.049 28 K CA 1.431 57.713 56.287 -0.008 0.000 0.931 28 K CB -0.129 32.375 32.500 0.007 0.000 0.714 28 K HN 0.345 nan 8.250 nan 0.000 0.440 29 K N -0.068 120.289 120.400 -0.071 0.000 2.167 29 K HA -0.115 4.536 4.320 0.552 0.000 0.203 29 K C 1.910 178.426 176.600 -0.141 0.000 1.052 29 K CA 0.767 56.999 56.287 -0.092 0.000 0.956 29 K CB -0.113 32.348 32.500 -0.066 0.000 0.735 29 K HN 0.362 nan 8.250 nan 0.000 0.451 30 W N 2.890 123.922 121.300 -0.447 0.000 2.355 30 W HA -0.201 4.789 4.660 0.550 0.000 0.309 30 W C 1.308 177.686 176.519 -0.235 0.000 1.206 30 W CA 1.464 58.531 57.345 -0.463 0.000 1.284 30 W CB 0.135 29.152 29.460 -0.738 0.000 1.145 30 W HN 0.047 nan 8.180 nan 0.000 0.502 31 E N 0.460 120.600 120.200 -0.100 0.000 2.106 31 E HA -0.150 4.531 4.350 0.552 0.000 0.192 31 E C 0.045 176.541 176.600 -0.172 0.000 0.984 31 E CA 1.127 57.444 56.400 -0.138 0.000 0.806 31 E CB -0.604 29.091 29.700 -0.008 0.000 0.750 31 E HN 0.506 nan 8.360 nan 0.000 0.458 32 N N 1.806 120.424 118.700 -0.136 0.000 2.886 32 N HA 0.176 5.247 4.740 0.552 0.000 0.285 32 N C -2.623 172.814 175.510 -0.122 0.000 1.706 32 N CA -1.004 51.978 53.050 -0.114 0.000 0.904 32 N CB 1.028 39.476 38.487 -0.066 0.000 1.224 32 N HN -0.016 nan 8.380 nan 0.000 0.488 33 P HA 0.067 nan 4.420 nan 0.000 0.269 33 P C -0.387 176.848 177.300 -0.107 0.000 1.217 33 P CA -0.171 62.834 63.100 -0.158 0.000 0.783 33 P CB 0.803 32.373 31.700 -0.218 0.000 0.898 34 A N 2.050 124.816 122.820 -0.090 0.000 2.279 34 A HA 0.522 5.174 4.320 0.552 0.000 0.303 34 A C -0.137 177.415 177.584 -0.053 0.000 1.108 34 A CA -0.248 51.758 52.037 -0.053 0.000 0.830 34 A CB 0.547 19.526 19.000 -0.034 0.000 1.106 34 A HN 0.622 nan 8.150 nan 0.000 0.493 35 Q N -0.409 119.392 119.800 0.001 0.000 2.435 35 Q HA 0.262 4.934 4.340 0.552 0.000 0.282 35 Q C -0.905 175.160 176.000 0.108 0.000 1.020 35 Q CA -0.844 54.980 55.803 0.035 0.000 0.820 35 Q CB 1.798 30.555 28.738 0.031 0.000 1.436 35 Q HN 0.945 nan 8.270 nan 0.000 0.395 36 N N 0.570 119.379 118.700 0.182 0.000 2.700 36 N HA -0.202 4.869 4.740 0.552 0.000 0.265 36 N C 0.017 175.640 175.510 0.188 0.000 0.975 36 N CA 1.334 54.521 53.050 0.229 0.000 0.800 36 N CB -0.558 38.035 38.487 0.177 0.000 0.908 36 N HN 0.673 nan 8.380 nan 0.000 0.551 37 T N -2.548 112.151 114.554 0.242 0.000 3.188 37 T HA 0.637 5.318 4.350 0.552 0.000 0.250 37 T C 0.605 175.440 174.700 0.224 0.000 1.077 37 T CA 0.281 62.525 62.100 0.240 0.000 0.967 37 T CB 0.246 69.291 68.868 0.295 0.000 1.006 37 T HN 0.649 nan 8.240 nan 0.000 0.552 38 A N 0.078 122.966 122.820 0.112 0.000 2.467 38 A HA 0.680 5.331 4.320 0.552 0.000 0.301 38 A C -1.675 175.515 177.584 -0.656 0.000 1.126 38 A CA -0.941 50.954 52.037 -0.236 0.000 0.632 38 A CB 0.937 19.755 19.000 -0.304 0.000 1.331 38 A HN 0.432 nan 8.150 nan 0.000 0.482 39 H N -0.265 118.219 119.070 -0.977 0.000 3.016 39 H HA 0.421 5.309 4.556 0.553 0.000 0.362 39 H C -0.178 174.671 175.328 -0.798 0.000 1.233 39 H CA -0.416 55.050 56.048 -0.971 0.000 1.124 39 H CB 1.954 31.457 29.762 -0.431 0.000 1.850 39 H HN 0.559 nan 8.280 nan 0.000 0.549 40 L N 1.589 122.384 121.223 -0.713 0.000 2.141 40 L HA -0.141 4.530 4.340 0.552 0.000 0.209 40 L C 1.463 178.370 176.870 0.061 0.000 1.094 40 L CA 2.054 56.771 54.840 -0.206 0.000 0.763 40 L CB -0.317 41.558 42.059 -0.306 0.000 0.908 40 L HN 0.692 nan 8.230 nan 0.000 0.437 41 D N -1.188 119.312 120.400 0.166 0.000 2.310 41 D HA -0.248 4.723 4.640 0.552 0.000 0.212 41 D C 1.716 177.986 176.300 -0.049 0.000 0.965 41 D CA 0.802 54.849 54.000 0.079 0.000 0.879 41 D CB -0.388 40.447 40.800 0.058 0.000 0.921 41 D HN 0.437 nan 8.370 nan 0.000 0.510 42 Q N -0.959 118.736 119.800 -0.176 0.000 2.472 42 Q HA 0.111 4.783 4.340 0.552 0.000 0.208 42 Q C -0.356 175.324 176.000 -0.535 0.000 0.958 42 Q CA 0.321 55.877 55.803 -0.413 0.000 0.932 42 Q CB 0.025 28.388 28.738 -0.624 0.000 1.007 42 Q HN 0.319 nan 8.270 nan 0.000 0.508 43 F N 0.017 119.980 119.950 0.022 0.000 2.546 43 F HA 0.330 5.189 4.527 0.553 0.000 0.320 43 F C 0.022 175.852 175.800 0.051 0.000 1.076 43 F CA -1.275 56.770 58.000 0.074 0.000 0.928 43 F CB 1.553 40.600 39.000 0.077 0.000 1.189 43 F HN -0.212 nan 8.300 nan 0.000 0.465 44 E N 2.435 122.785 120.200 0.249 0.000 2.156 44 E HA 0.403 5.085 4.350 0.552 0.000 0.279 44 E C -0.743 175.952 176.600 0.158 0.000 0.965 44 E CA -0.733 55.759 56.400 0.154 0.000 0.789 44 E CB 0.916 30.678 29.700 0.104 0.000 1.098 44 E HN 0.564 nan 8.360 nan 0.000 0.397 45 R N 3.819 124.388 120.500 0.116 0.000 2.490 45 R HA 0.347 5.018 4.340 0.552 0.000 0.278 45 R C 0.571 176.906 176.300 0.057 0.000 1.069 45 R CA 0.162 56.311 56.100 0.083 0.000 1.080 45 R CB 0.825 31.166 30.300 0.069 0.000 1.030 45 R HN 0.664 nan 8.270 nan 0.000 0.491 46 I N -0.027 120.561 120.570 0.031 0.000 4.193 46 I HA 0.166 4.668 4.170 0.552 0.000 0.287 46 I C -0.001 176.112 176.117 -0.006 0.000 1.175 46 I CA 0.022 61.328 61.300 0.010 0.000 1.320 46 I CB 0.643 38.636 38.000 -0.011 0.000 1.523 46 I HN 0.362 nan 8.210 nan 0.000 0.450 47 K N 0.770 121.154 120.400 -0.027 0.000 2.600 47 K HA 0.252 4.904 4.320 0.552 0.000 0.262 47 K C -1.321 175.253 176.600 -0.043 0.000 0.935 47 K CA -0.324 55.950 56.287 -0.021 0.000 0.866 47 K CB 2.128 34.611 32.500 -0.028 0.000 1.354 47 K HN -0.192 nan 8.250 nan 0.000 0.419 48 T N 4.517 119.066 114.554 -0.008 0.000 2.737 48 T HA 0.221 4.903 4.350 0.552 0.000 0.296 48 T C 1.299 175.968 174.700 -0.051 0.000 0.922 48 T CA -0.161 61.907 62.100 -0.052 0.000 1.079 48 T CB 0.253 69.103 68.868 -0.029 0.000 0.892 48 T HN 0.411 nan 8.240 nan 0.000 0.514 49 L N 2.390 123.521 121.223 -0.154 0.000 2.529 49 L HA 0.385 5.057 4.340 0.552 0.000 0.223 49 L C 1.306 178.125 176.870 -0.086 0.000 1.113 49 L CA -0.179 54.569 54.840 -0.154 0.000 0.861 49 L CB -0.056 41.756 42.059 -0.412 0.000 1.012 49 L HN 0.753 nan 8.230 nan 0.000 0.461 50 G N -1.333 107.177 108.800 -0.484 0.000 2.411 50 G HA2 0.402 4.694 3.960 0.552 0.000 0.295 50 G HA3 0.402 4.694 3.960 0.552 0.000 0.295 50 G C -1.577 172.983 174.900 -0.566 0.000 1.542 50 G CA -0.302 44.450 45.100 -0.580 0.000 0.814 50 G HN -0.282 nan 8.290 nan 0.000 0.557 51 T N -1.123 113.157 114.554 -0.456 0.000 2.896 51 T HA 0.899 5.580 4.350 0.552 0.000 0.297 51 T C 0.148 174.748 174.700 -0.168 0.000 1.108 51 T CA 0.448 62.379 62.100 -0.282 0.000 1.004 51 T CB 1.862 70.590 68.868 -0.234 0.000 1.159 51 T HN 1.783 nan 8.240 nan 0.000 0.499 52 G N 0.259 108.959 108.800 -0.167 0.000 2.606 52 G HA2 0.459 4.750 3.960 0.552 0.000 0.300 52 G HA3 0.459 4.750 3.960 0.552 0.000 0.300 52 G C 0.668 175.400 174.900 -0.281 0.000 1.360 52 G CA -0.066 44.899 45.100 -0.224 0.000 0.783 52 G HN 0.615 nan 8.290 nan 0.000 0.484 53 S N -0.609 114.802 115.700 -0.481 0.000 2.387 53 S HA -0.013 4.788 4.470 0.552 0.000 0.226 53 S C 1.687 176.084 174.600 -0.338 0.000 1.026 53 S CA 1.599 59.533 58.200 -0.443 0.000 0.972 53 S CB -0.351 62.537 63.200 -0.519 0.000 0.814 53 S HN 0.464 nan 8.310 nan 0.000 0.477 54 F N 1.364 121.291 119.950 -0.038 0.000 2.714 54 F HA 0.541 5.398 4.527 0.549 0.000 0.294 54 F C 1.423 177.165 175.800 -0.097 0.000 1.120 54 F CA -0.062 57.900 58.000 -0.063 0.000 1.398 54 F CB 0.044 39.003 39.000 -0.068 0.000 1.120 54 F HN 0.398 nan 8.300 nan 0.000 0.589 55 G N 0.668 109.448 108.800 -0.033 0.000 2.336 55 G HA2 0.357 4.648 3.960 0.552 0.000 0.286 55 G HA3 0.357 4.648 3.960 0.552 0.000 0.286 55 G C -1.565 173.276 174.900 -0.098 0.000 1.269 55 G CA -1.208 43.853 45.100 -0.065 0.000 0.873 55 G HN 0.111 nan 8.290 nan 0.000 0.494 56 R N -0.951 119.490 120.500 -0.098 0.000 2.923 56 R HA 0.826 5.498 4.340 0.552 0.000 0.252 56 R C -1.172 175.069 176.300 -0.099 0.000 1.130 56 R CA -0.687 55.339 56.100 -0.124 0.000 1.043 56 R CB 1.350 31.564 30.300 -0.144 0.000 1.205 56 R HN 0.561 nan 8.270 nan 0.000 0.495 57 V N 1.844 121.692 119.914 -0.110 0.000 2.398 57 V HA 0.442 4.893 4.120 0.552 0.000 0.286 57 V C 0.137 176.177 176.094 -0.091 0.000 1.026 57 V CA -0.579 61.679 62.300 -0.071 0.000 0.868 57 V CB 1.355 33.155 31.823 -0.038 0.000 0.982 57 V HN 0.625 nan 8.190 nan 0.000 0.443 58 M N 4.786 124.350 119.600 -0.060 0.000 2.321 58 M HA 0.472 5.284 4.480 0.552 0.000 0.315 58 M C -0.667 175.586 176.300 -0.079 0.000 1.052 58 M CA -0.621 54.638 55.300 -0.069 0.000 0.936 58 M CB 2.306 34.887 32.600 -0.031 0.000 1.639 58 M HN 0.454 nan 8.290 nan 0.000 0.433 59 L N 3.252 124.382 121.223 -0.154 0.000 2.490 59 L HA 0.317 4.988 4.340 0.552 0.000 0.274 59 L C -1.001 175.819 176.870 -0.083 0.000 1.201 59 L CA 0.272 54.972 54.840 -0.233 0.000 0.869 59 L CB 0.596 42.421 42.059 -0.390 0.000 1.123 59 L HN 0.518 nan 8.230 nan 0.000 0.484 60 V N 5.173 125.086 119.914 -0.002 0.000 3.012 60 V HA 0.372 4.824 4.120 0.552 0.000 0.307 60 V C -0.695 175.559 176.094 0.267 0.000 1.166 60 V CA -0.909 61.473 62.300 0.137 0.000 0.974 60 V CB 2.644 34.524 31.823 0.095 0.000 1.040 60 V HN 0.708 nan 8.190 nan 0.000 0.428 61 K N 2.075 122.663 120.400 0.313 0.000 2.244 61 K HA 0.481 5.132 4.320 0.552 0.000 0.260 61 K C -1.168 175.655 176.600 0.372 0.000 0.951 61 K CA -0.747 55.696 56.287 0.259 0.000 0.826 61 K CB 0.916 33.510 32.500 0.156 0.000 1.108 61 K HN 0.822 nan 8.250 nan 0.000 0.433 62 H N 5.314 124.511 119.070 0.212 0.000 2.846 62 H HA 0.117 5.005 4.556 0.553 0.000 0.278 62 H C 0.954 176.244 175.328 -0.064 0.000 1.117 62 H CA 0.213 56.324 56.048 0.105 0.000 1.406 62 H CB 0.451 30.416 29.762 0.338 0.000 1.445 62 H HN 0.699 nan 8.280 nan 0.000 0.469 63 M N 2.607 122.098 119.600 -0.181 0.000 2.149 63 M HA -0.160 4.652 4.480 0.552 0.000 0.261 63 M C 1.770 177.895 176.300 -0.290 0.000 1.064 63 M CA 1.628 56.808 55.300 -0.200 0.000 1.102 63 M CB 0.080 32.586 32.600 -0.157 0.000 1.369 63 M HN 0.661 nan 8.290 nan 0.000 0.408 64 E N -0.622 119.269 120.200 -0.514 0.000 2.158 64 E HA -0.099 4.583 4.350 0.552 0.000 0.191 64 E C 1.715 178.136 176.600 -0.300 0.000 0.982 64 E CA 1.863 58.022 56.400 -0.402 0.000 0.823 64 E CB -0.715 28.746 29.700 -0.399 0.000 0.766 64 E HN 0.571 nan 8.360 nan 0.000 0.468 65 T N -2.943 111.409 114.554 -0.337 0.000 3.044 65 T HA 0.348 5.030 4.350 0.552 0.000 0.250 65 T C 1.608 176.262 174.700 -0.076 0.000 1.081 65 T CA 0.462 62.502 62.100 -0.100 0.000 1.040 65 T CB 0.279 69.206 68.868 0.098 0.000 0.962 65 T HN 0.327 nan 8.240 nan 0.000 0.506 66 G N 2.028 110.756 108.800 -0.121 0.000 2.166 66 G HA2 -0.259 4.032 3.960 0.552 0.000 0.260 66 G HA3 -0.259 4.032 3.960 0.552 0.000 0.260 66 G C -0.099 174.659 174.900 -0.236 0.000 0.986 66 G CA -0.024 44.989 45.100 -0.144 0.000 0.683 66 G HN 0.591 nan 8.290 nan 0.000 0.527 67 N N 0.847 119.459 118.700 -0.145 0.000 2.499 67 N HA 0.320 5.391 4.740 0.552 0.000 0.281 67 N C -0.036 175.200 175.510 -0.456 0.000 1.098 67 N CA -0.181 52.703 53.050 -0.278 0.000 0.979 67 N CB 0.447 38.834 38.487 -0.166 0.000 1.121 67 N HN 0.303 nan 8.380 nan 0.000 0.466 68 H N 2.066 120.982 119.070 -0.257 0.000 2.548 68 H HA 0.265 5.151 4.556 0.550 0.000 0.331 68 H C -0.478 174.602 175.328 -0.413 0.000 1.093 68 H CA 0.343 56.257 56.048 -0.222 0.000 1.367 68 H CB 0.578 30.253 29.762 -0.146 0.000 1.455 68 H HN 0.455 nan 8.280 nan 0.000 0.519 69 Y N -0.581 119.864 120.300 0.242 0.000 2.576 69 Y HA 0.455 5.332 4.550 0.545 0.000 0.346 69 Y C 0.060 176.016 175.900 0.094 0.000 1.018 69 Y CA -1.175 57.050 58.100 0.208 0.000 1.050 69 Y CB 1.390 39.972 38.460 0.202 0.000 1.280 69 Y HN 0.692 nan 8.280 nan 0.000 0.474 70 A N 3.131 126.150 122.820 0.332 0.000 2.320 70 A HA 0.604 5.256 4.320 0.552 0.000 0.287 70 A C -0.536 177.113 177.584 0.108 0.000 1.181 70 A CA -0.450 51.699 52.037 0.188 0.000 0.831 70 A CB 0.114 19.263 19.000 0.249 0.000 1.102 70 A HN 0.791 nan 8.150 nan 0.000 0.513 71 M N 3.487 123.103 119.600 0.026 0.000 2.125 71 M HA 0.366 5.178 4.480 0.552 0.000 0.321 71 M C -0.528 175.768 176.300 -0.008 0.000 0.983 71 M CA -0.460 54.827 55.300 -0.023 0.000 0.934 71 M CB 1.027 33.575 32.600 -0.087 0.000 1.542 71 M HN 0.702 nan 8.290 nan 0.000 0.424 72 K N 6.216 126.611 120.400 -0.009 0.000 2.276 72 K HA 0.513 5.165 4.320 0.552 0.000 0.285 72 K C -1.469 175.078 176.600 -0.088 0.000 1.062 72 K CA -0.284 55.988 56.287 -0.026 0.000 0.918 72 K CB 0.638 33.142 32.500 0.007 0.000 1.055 72 K HN 0.739 nan 8.250 nan 0.000 0.477 73 I N 5.708 126.203 120.570 -0.124 0.000 2.378 73 I HA 0.262 4.763 4.170 0.552 0.000 0.291 73 I C -0.963 175.002 176.117 -0.253 0.000 0.992 73 I CA -1.182 59.952 61.300 -0.277 0.000 1.154 73 I CB 1.381 39.271 38.000 -0.184 0.000 1.315 73 I HN 0.356 nan 8.210 nan 0.000 0.448 74 L N 5.224 126.225 121.223 -0.370 0.000 2.333 74 L HA 0.376 5.048 4.340 0.552 0.000 0.280 74 L C -0.118 176.541 176.870 -0.352 0.000 1.004 74 L CA -0.391 54.292 54.840 -0.262 0.000 0.820 74 L CB 1.329 43.221 42.059 -0.279 0.000 1.247 74 L HN 0.558 nan 8.230 nan 0.000 0.416 75 D N 3.152 123.427 120.400 -0.208 0.000 2.358 75 D HA 0.046 5.017 4.640 0.552 0.000 0.258 75 D C 1.001 177.164 176.300 -0.229 0.000 1.223 75 D CA 0.035 53.917 54.000 -0.197 0.000 0.886 75 D CB 1.301 42.046 40.800 -0.092 0.000 1.120 75 D HN 0.468 nan 8.370 nan 0.000 0.482 76 K N 2.755 122.960 120.400 -0.326 0.000 2.103 76 K HA -0.204 4.447 4.320 0.552 0.000 0.207 76 K C 1.836 178.380 176.600 -0.094 0.000 1.048 76 K CA 1.127 57.179 56.287 -0.391 0.000 0.930 76 K CB 0.162 32.397 32.500 -0.442 0.000 0.716 76 K HN 0.528 nan 8.250 nan 0.000 0.444 77 Q N 0.785 120.551 119.800 -0.056 0.000 2.079 77 Q HA -0.103 4.568 4.340 0.552 0.000 0.200 77 Q C 1.877 177.892 176.000 0.026 0.000 0.974 77 Q CA 1.347 57.154 55.803 0.007 0.000 0.840 77 Q CB 0.139 28.875 28.738 -0.003 0.000 0.898 77 Q HN 0.187 nan 8.270 nan 0.000 0.430 78 K N -0.452 119.960 120.400 0.020 0.000 2.148 78 K HA -0.096 4.555 4.320 0.552 0.000 0.204 78 K C 1.918 178.575 176.600 0.096 0.000 1.050 78 K CA 0.835 57.163 56.287 0.070 0.000 0.942 78 K CB 0.135 32.691 32.500 0.092 0.000 0.724 78 K HN 0.030 nan 8.250 nan 0.000 0.446 79 V N 0.523 120.453 119.914 0.027 0.000 2.307 79 V HA -0.221 4.231 4.120 0.552 0.000 0.245 79 V C 2.121 178.220 176.094 0.009 0.000 1.045 79 V CA 1.468 63.727 62.300 -0.067 0.000 1.024 79 V CB -0.175 31.602 31.823 -0.077 0.000 0.651 79 V HN 0.086 nan 8.190 nan 0.000 0.449 80 V N -0.348 119.615 119.914 0.082 0.000 2.407 80 V HA -0.269 4.183 4.120 0.552 0.000 0.248 80 V C 2.381 178.491 176.094 0.027 0.000 1.055 80 V CA 1.972 64.302 62.300 0.050 0.000 1.049 80 V CB -0.687 31.180 31.823 0.072 0.000 0.662 80 V HN 0.528 nan 8.190 nan 0.000 0.455 81 K N -0.263 120.163 120.400 0.044 0.000 2.148 81 K HA 0.003 4.655 4.320 0.552 0.000 0.204 81 K C 1.631 178.263 176.600 0.054 0.000 1.050 81 K CA 1.058 57.372 56.287 0.044 0.000 0.942 81 K CB -0.105 32.427 32.500 0.054 0.000 0.724 81 K HN 0.382 nan 8.250 nan 0.000 0.446 82 L N 0.423 121.691 121.223 0.076 0.000 2.653 82 L HA 0.116 4.787 4.340 0.552 0.000 0.231 82 L C -0.249 176.654 176.870 0.056 0.000 1.153 82 L CA -0.101 54.803 54.840 0.107 0.000 0.933 82 L CB -0.076 42.121 42.059 0.231 0.000 1.175 82 L HN 0.045 nan 8.230 nan 0.000 0.473 83 K N 0.954 121.354 120.400 -0.001 0.000 3.148 83 K HA -0.199 4.452 4.320 0.552 0.000 0.267 83 K C 0.437 176.968 176.600 -0.114 0.000 0.996 83 K CA 0.225 56.480 56.287 -0.053 0.000 0.737 83 K CB -0.675 31.800 32.500 -0.041 0.000 1.308 83 K HN 0.229 nan 8.250 nan 0.000 0.470 84 Q N -0.861 118.859 119.800 -0.133 0.000 2.135 84 Q HA 0.260 4.931 4.340 0.552 0.000 0.222 84 Q C 1.320 177.239 176.000 -0.135 0.000 0.808 84 Q CA -0.011 55.679 55.803 -0.188 0.000 1.049 84 Q CB 0.392 28.911 28.738 -0.365 0.000 1.168 84 Q HN 0.472 nan 8.270 nan 0.000 0.483 85 I N 0.545 121.040 120.570 -0.125 0.000 2.091 85 I HA -0.328 4.173 4.170 0.552 0.000 0.239 85 I C 2.282 178.355 176.117 -0.073 0.000 1.061 85 I CA 1.630 62.836 61.300 -0.156 0.000 1.317 85 I CB 0.012 37.809 38.000 -0.338 0.000 1.031 85 I HN 0.180 nan 8.210 nan 0.000 0.401 86 E N 0.301 120.458 120.200 -0.073 0.000 2.110 86 E HA -0.225 4.456 4.350 0.552 0.000 0.193 86 E C 2.078 178.786 176.600 0.180 0.000 0.988 86 E CA 1.543 57.959 56.400 0.025 0.000 0.804 86 E CB -0.153 29.553 29.700 0.009 0.000 0.745 86 E HN 0.547 nan 8.360 nan 0.000 0.458 87 H N -1.665 117.435 119.070 0.051 0.000 2.389 87 H HA -0.034 4.855 4.556 0.555 0.000 0.299 87 H C 1.626 176.989 175.328 0.059 0.000 1.081 87 H CA 1.292 57.386 56.048 0.078 0.000 1.345 87 H CB 0.319 30.132 29.762 0.086 0.000 1.393 87 H HN 0.152 nan 8.280 nan 0.000 0.520 88 T N 0.622 115.276 114.554 0.167 0.000 2.985 88 T HA -0.027 4.655 4.350 0.552 0.000 0.266 88 T C 2.091 176.953 174.700 0.269 0.000 1.076 88 T CA 0.489 62.687 62.100 0.164 0.000 1.135 88 T CB 0.040 68.987 68.868 0.132 0.000 0.890 88 T HN 0.200 nan 8.240 nan 0.000 0.480 89 L N 0.923 122.288 121.223 0.236 0.000 2.131 89 L HA -0.008 4.664 4.340 0.552 0.000 0.206 89 L C 2.485 179.444 176.870 0.147 0.000 1.087 89 L CA 0.657 55.618 54.840 0.201 0.000 0.767 89 L CB -0.519 41.613 42.059 0.121 0.000 0.917 89 L HN 0.139 nan 8.230 nan 0.000 0.441 90 N N 0.302 119.116 118.700 0.190 0.000 2.104 90 N HA -0.257 4.815 4.740 0.552 0.000 0.190 90 N C 1.723 177.382 175.510 0.248 0.000 1.024 90 N CA 1.524 54.720 53.050 0.244 0.000 0.853 90 N CB -0.210 38.432 38.487 0.259 0.000 1.008 90 N HN 0.426 nan 8.380 nan 0.000 0.424 91 E N 0.934 121.265 120.200 0.218 0.000 2.031 91 E HA -0.184 4.497 4.350 0.552 0.000 0.193 91 E C 1.883 178.573 176.600 0.150 0.000 0.994 91 E CA 1.071 57.609 56.400 0.230 0.000 0.800 91 E CB 0.048 29.867 29.700 0.199 0.000 0.752 91 E HN 0.109 nan 8.360 nan 0.000 0.447 92 K N 0.923 121.369 120.400 0.077 0.000 2.097 92 K HA -0.171 4.481 4.320 0.552 0.000 0.205 92 K C 2.274 178.820 176.600 -0.091 0.000 1.050 92 K CA 1.094 57.319 56.287 -0.103 0.000 0.938 92 K CB -0.157 32.063 32.500 -0.466 0.000 0.718 92 K HN 0.065 nan 8.250 nan 0.000 0.442 93 R N 0.405 120.894 120.500 -0.018 0.000 2.073 93 R HA 0.013 4.685 4.340 0.552 0.000 0.229 93 R C 2.438 178.844 176.300 0.178 0.000 1.120 93 R CA 1.019 57.102 56.100 -0.029 0.000 0.967 93 R CB -0.148 30.067 30.300 -0.141 0.000 0.862 93 R HN 0.154 nan 8.270 nan 0.000 0.436 94 I N 0.687 121.466 120.570 0.349 0.000 2.202 94 I HA -0.291 4.210 4.170 0.552 0.000 0.242 94 I C 2.314 178.571 176.117 0.233 0.000 1.091 94 I CA 1.078 62.653 61.300 0.459 0.000 1.368 94 I CB -0.183 38.117 38.000 0.499 0.000 1.058 94 I HN 0.257 nan 8.210 nan 0.000 0.410 95 L N 0.619 121.869 121.223 0.046 0.000 2.141 95 L HA -0.220 4.451 4.340 0.552 0.000 0.209 95 L C 2.676 179.513 176.870 -0.054 0.000 1.094 95 L CA 1.435 56.193 54.840 -0.136 0.000 0.763 95 L CB -0.347 41.597 42.059 -0.193 0.000 0.908 95 L HN 0.428 nan 8.230 nan 0.000 0.437 96 Q N -0.701 119.081 119.800 -0.030 0.000 2.297 96 Q HA -0.065 4.606 4.340 0.552 0.000 0.204 96 Q C 1.692 177.701 176.000 0.016 0.000 0.962 96 Q CA 1.457 57.237 55.803 -0.037 0.000 0.879 96 Q CB -0.334 28.358 28.738 -0.077 0.000 0.947 96 Q HN 0.317 nan 8.270 nan 0.000 0.462 97 A N 0.740 123.611 122.820 0.086 0.000 2.169 97 A HA 0.344 4.995 4.320 0.552 0.000 0.210 97 A C 0.859 178.631 177.584 0.313 0.000 1.168 97 A CA 0.283 52.389 52.037 0.116 0.000 0.813 97 A CB 0.056 19.038 19.000 -0.030 0.000 0.861 97 A HN 0.321 nan 8.150 nan 0.000 0.481 98 V N -1.552 118.556 119.914 0.322 0.000 2.973 98 V HA 0.595 5.047 4.120 0.552 0.000 0.314 98 V C -0.432 175.824 176.094 0.271 0.000 1.066 98 V CA -1.009 61.539 62.300 0.413 0.000 1.021 98 V CB 1.598 33.655 31.823 0.389 0.000 1.076 98 V HN 0.353 nan 8.190 nan 0.000 0.462 99 N N 1.345 120.232 118.700 0.312 0.000 2.616 99 N HA 0.410 5.481 4.740 0.552 0.000 0.281 99 N C -2.366 173.184 175.510 0.066 0.000 1.145 99 N CA -0.161 52.981 53.050 0.154 0.000 0.919 99 N CB 2.047 40.617 38.487 0.138 0.000 1.509 99 N HN 0.768 nan 8.380 nan 0.000 0.537 100 F N 3.910 123.713 119.950 -0.245 0.000 2.641 100 F HA 0.498 5.338 4.527 0.521 0.000 0.308 100 F C -1.929 173.651 175.800 -0.368 0.000 1.105 100 F CA -1.576 56.192 58.000 -0.387 0.000 0.964 100 F CB 1.976 40.615 39.000 -0.602 0.000 1.294 100 F HN 0.250 nan 8.300 nan 0.000 0.442 101 P HA -0.073 nan 4.420 nan 0.000 0.220 101 P C 0.359 177.186 177.300 -0.789 0.000 1.148 101 P CA 1.500 63.940 63.100 -1.102 0.000 0.803 101 P CB 0.007 30.613 31.700 -1.825 0.000 0.782 102 F N -1.850 118.055 119.950 -0.075 0.000 2.647 102 F HA 0.288 4.849 4.527 0.058 0.000 0.300 102 F C 0.695 176.585 175.800 0.150 0.000 1.106 102 F CA -0.578 57.461 58.000 0.065 0.000 1.313 102 F CB -0.481 38.584 39.000 0.107 0.000 1.007 102 F HN -0.215 nan 8.300 nan 0.000 0.536 103 L N 1.538 122.901 121.223 0.233 0.000 2.307 103 L HA 0.471 5.143 4.340 0.552 0.000 0.284 103 L C -0.044 176.898 176.870 0.120 0.000 1.023 103 L CA -1.335 53.639 54.840 0.224 0.000 0.810 103 L CB 1.842 44.038 42.059 0.228 0.000 1.231 103 L HN -0.183 nan 8.230 nan 0.000 0.423 104 V N 1.220 121.208 119.914 0.123 0.000 2.814 104 V HA -0.011 4.440 4.120 0.552 0.000 0.307 104 V C 0.406 176.512 176.094 0.020 0.000 1.089 104 V CA -0.376 61.972 62.300 0.081 0.000 1.212 104 V CB -0.491 31.388 31.823 0.093 0.000 0.912 104 V HN 0.683 nan 8.190 nan 0.000 0.497 105 K N 3.325 123.739 120.400 0.024 0.000 2.258 105 K HA 0.478 5.129 4.320 0.552 0.000 0.284 105 K C -0.594 175.987 176.600 -0.032 0.000 1.051 105 K CA -0.681 55.600 56.287 -0.011 0.000 0.923 105 K CB 1.539 34.036 32.500 -0.005 0.000 1.046 105 K HN 0.635 nan 8.250 nan 0.000 0.474 106 L N 3.669 124.849 121.223 -0.072 0.000 2.290 106 L HA 0.090 4.761 4.340 0.552 0.000 0.284 106 L C 0.890 177.642 176.870 -0.197 0.000 1.078 106 L CA 0.499 55.277 54.840 -0.103 0.000 0.815 106 L CB 0.665 42.668 42.059 -0.093 0.000 1.162 106 L HN 0.612 nan 8.230 nan 0.000 0.435 107 E N 4.232 124.232 120.200 -0.333 0.000 2.175 107 E HA 0.196 4.877 4.350 0.552 0.000 0.195 107 E C -0.564 175.436 176.600 -1.001 0.000 0.934 107 E CA 0.881 56.822 56.400 -0.765 0.000 0.870 107 E CB 0.271 29.300 29.700 -1.118 0.000 0.838 107 E HN 0.519 nan 8.360 nan 0.000 0.474 108 F N -0.146 119.754 119.950 -0.083 0.000 2.613 108 F HA 0.404 5.266 4.527 0.558 0.000 0.314 108 F C -0.078 175.751 175.800 0.049 0.000 1.075 108 F CA -1.125 56.897 58.000 0.036 0.000 0.945 108 F CB 1.956 41.041 39.000 0.143 0.000 1.310 108 F HN -0.275 nan 8.300 nan 0.000 0.467 109 S N 1.388 117.280 115.700 0.319 0.000 2.546 109 S HA 0.926 5.728 4.470 0.552 0.000 0.274 109 S C -1.312 173.512 174.600 0.374 0.000 1.121 109 S CA -0.667 57.646 58.200 0.189 0.000 0.887 109 S CB 2.073 65.269 63.200 -0.008 0.000 1.094 109 S HN 0.871 nan 8.310 nan 0.000 0.474 110 F N -1.055 119.110 119.950 0.358 0.000 2.877 110 F HA 0.840 5.698 4.527 0.553 0.000 0.319 110 F C -1.598 174.417 175.800 0.357 0.000 1.174 110 F CA -1.226 56.958 58.000 0.306 0.000 0.903 110 F CB 1.020 40.111 39.000 0.153 0.000 1.357 110 F HN 0.836 nan 8.300 nan 0.000 0.472 111 K N -0.261 120.391 120.400 0.420 0.000 2.508 111 K HA 0.692 5.343 4.320 0.552 0.000 0.260 111 K C -2.082 174.667 176.600 0.248 0.000 0.949 111 K CA -0.790 55.617 56.287 0.201 0.000 0.834 111 K CB 2.917 35.416 32.500 -0.001 0.000 1.365 111 K HN 0.730 nan 8.250 nan 0.000 0.437 112 D N 0.064 120.586 120.400 0.203 0.000 2.636 112 D HA 0.132 5.103 4.640 0.552 0.000 0.236 112 D C 0.268 176.597 176.300 0.049 0.000 1.176 112 D CA -0.568 53.509 54.000 0.129 0.000 1.081 112 D CB 0.061 40.943 40.800 0.136 0.000 1.213 112 D HN 0.621 nan 8.370 nan 0.000 0.633 113 N N -1.308 117.418 118.700 0.043 0.000 2.331 113 N HA -0.049 5.022 4.740 0.552 0.000 0.180 113 N C 0.984 176.482 175.510 -0.021 0.000 1.019 113 N CA 0.714 53.775 53.050 0.018 0.000 0.881 113 N CB 0.112 38.616 38.487 0.028 0.000 0.972 113 N HN 0.145 nan 8.380 nan 0.000 0.435 114 S N -0.964 114.716 115.700 -0.034 0.000 2.549 114 S HA 0.245 5.047 4.470 0.552 0.000 0.225 114 S C -0.479 174.016 174.600 -0.175 0.000 1.039 114 S CA -0.362 57.795 58.200 -0.073 0.000 0.942 114 S CB 0.346 63.529 63.200 -0.029 0.000 0.881 114 S HN 0.207 nan 8.310 nan 0.000 0.503 115 N N 0.390 118.950 118.700 -0.233 0.000 2.525 115 N HA 0.482 5.553 4.740 0.552 0.000 0.270 115 N C -1.596 173.506 175.510 -0.680 0.000 1.321 115 N CA -0.472 52.280 53.050 -0.497 0.000 0.797 115 N CB 1.379 39.469 38.487 -0.662 0.000 1.529 115 N HN 0.067 nan 8.380 nan 0.000 0.491 116 L N 0.999 121.670 121.223 -0.920 0.000 2.331 116 L HA 0.566 5.238 4.340 0.552 0.000 0.275 116 L C -1.101 175.168 176.870 -1.003 0.000 1.022 116 L CA -0.754 53.478 54.840 -1.013 0.000 0.812 116 L CB 0.841 42.096 42.059 -1.339 0.000 1.257 116 L HN 0.438 nan 8.230 nan 0.000 0.435 117 Y N 1.940 121.931 120.300 -0.515 0.000 2.477 117 Y HA 0.647 5.527 4.550 0.550 0.000 0.347 117 Y C -0.250 175.445 175.900 -0.341 0.000 0.981 117 Y CA -0.738 57.029 58.100 -0.555 0.000 1.033 117 Y CB 2.257 40.001 38.460 -1.194 0.000 1.245 117 Y HN 0.393 nan 8.280 nan 0.000 0.455 118 M N 3.600 123.158 119.600 -0.070 0.000 2.124 118 M HA 0.427 5.238 4.480 0.552 0.000 0.280 118 M C -1.593 174.688 176.300 -0.032 0.000 0.954 118 M CA -0.699 54.596 55.300 -0.007 0.000 0.958 118 M CB 1.910 34.544 32.600 0.057 0.000 1.611 118 M HN 0.300 nan 8.290 nan 0.000 0.449 119 V N 4.836 124.736 119.914 -0.024 0.000 2.432 119 V HA 0.522 4.974 4.120 0.552 0.000 0.275 119 V C -0.006 176.068 176.094 -0.033 0.000 1.043 119 V CA -0.062 62.214 62.300 -0.040 0.000 0.925 119 V CB 1.234 33.031 31.823 -0.044 0.000 0.985 119 V HN 0.880 nan 8.190 nan 0.000 0.466 120 M N 2.431 122.057 119.600 0.043 0.000 2.644 120 M HA 0.471 5.283 4.480 0.552 0.000 0.304 120 M C -0.130 176.331 176.300 0.268 0.000 1.215 120 M CA -0.667 54.689 55.300 0.093 0.000 0.871 120 M CB 2.236 34.896 32.600 0.100 0.000 1.740 120 M HN 0.549 nan 8.290 nan 0.000 0.464 121 E N 0.992 121.347 120.200 0.258 0.000 2.502 121 E HA -0.098 4.584 4.350 0.552 0.000 0.261 121 E C -1.690 175.104 176.600 0.324 0.000 0.974 121 E CA 0.428 57.025 56.400 0.328 0.000 0.936 121 E CB 0.587 30.402 29.700 0.193 0.000 0.926 121 E HN 0.420 nan 8.360 nan 0.000 0.459 122 Y N 2.796 123.216 120.300 0.200 0.000 2.328 122 Y HA 0.458 5.349 4.550 0.568 0.000 0.337 122 Y C -0.795 175.196 175.900 0.151 0.000 1.008 122 Y CA -1.066 57.132 58.100 0.163 0.000 1.129 122 Y CB 1.162 39.706 38.460 0.140 0.000 1.185 122 Y HN 0.425 nan 8.280 nan 0.000 0.476 123 A N 9.410 131.988 122.820 -0.403 0.000 2.412 123 A HA 0.429 5.080 4.320 0.552 0.000 0.334 123 A C -2.156 175.124 177.584 -0.507 0.000 1.419 123 A CA -1.593 50.248 52.037 -0.326 0.000 0.930 123 A CB 0.166 19.131 19.000 -0.059 0.000 1.149 123 A HN 0.695 nan 8.150 nan 0.000 0.515 124 P HA -0.058 nan 4.420 nan 0.000 0.230 124 P C 1.398 178.662 177.300 -0.059 0.000 1.158 124 P CA 1.315 64.217 63.100 -0.331 0.000 0.769 124 P CB 0.147 31.784 31.700 -0.104 0.000 0.807 125 G N -0.275 108.422 108.800 -0.171 0.000 2.559 125 G HA2 0.207 4.499 3.960 0.552 0.000 0.216 125 G HA3 0.207 4.499 3.960 0.552 0.000 0.216 125 G C 0.892 175.757 174.900 -0.057 0.000 1.126 125 G CA 0.516 45.546 45.100 -0.117 0.000 0.778 125 G HN 0.627 nan 8.290 nan 0.000 0.543 126 G N -0.373 108.259 108.800 -0.280 0.000 2.725 126 G HA2 -0.178 4.114 3.960 0.552 0.000 0.220 126 G HA3 -0.178 4.114 3.960 0.552 0.000 0.220 126 G C -0.431 174.367 174.900 -0.170 0.000 1.357 126 G CA -0.344 44.311 45.100 -0.741 0.000 0.866 126 G HN 0.477 nan 8.290 nan 0.000 0.548 127 E N -0.047 120.093 120.200 -0.100 0.000 2.313 127 E HA 0.335 5.016 4.350 0.552 0.000 0.276 127 E C 1.681 178.427 176.600 0.244 0.000 1.031 127 E CA -0.158 56.317 56.400 0.125 0.000 0.857 127 E CB 1.205 31.022 29.700 0.195 0.000 1.040 127 E HN 0.557 nan 8.360 nan 0.000 0.408 128 M N 3.678 123.387 119.600 0.182 0.000 2.089 128 M HA -0.252 4.560 4.480 0.552 0.000 0.257 128 M C 1.791 178.246 176.300 0.259 0.000 1.071 128 M CA 1.762 57.178 55.300 0.193 0.000 1.096 128 M CB -0.183 32.448 32.600 0.051 0.000 1.330 128 M HN 0.742 nan 8.290 nan 0.000 0.403 129 F N 0.646 120.656 119.950 0.100 0.000 2.063 129 F HA -0.362 4.492 4.527 0.546 0.000 0.297 129 F C 2.341 178.172 175.800 0.050 0.000 1.099 129 F CA 2.530 60.569 58.000 0.065 0.000 1.220 129 F CB -0.844 38.192 39.000 0.060 0.000 0.972 129 F HN 0.187 nan 8.300 nan 0.000 0.487 130 S N -0.612 115.190 115.700 0.169 0.000 2.359 130 S HA -0.246 4.556 4.470 0.552 0.000 0.224 130 S C 1.870 176.359 174.600 -0.185 0.000 1.035 130 S CA 1.496 59.673 58.200 -0.038 0.000 1.018 130 S CB -0.673 62.481 63.200 -0.077 0.000 0.876 130 S HN 0.578 nan 8.310 nan 0.000 0.448 131 H N -0.138 118.927 119.070 -0.008 0.000 2.428 131 H HA 0.019 4.911 4.556 0.559 0.000 0.296 131 H C 2.208 177.490 175.328 -0.076 0.000 1.062 131 H CA 1.170 57.215 56.048 -0.006 0.000 1.350 131 H CB -0.335 29.460 29.762 0.054 0.000 1.403 131 H HN 0.259 nan 8.280 nan 0.000 0.533 132 L N 1.426 122.624 121.223 -0.042 0.000 2.027 132 L HA -0.104 4.567 4.340 0.552 0.000 0.206 132 L C 2.436 179.078 176.870 -0.380 0.000 1.074 132 L CA 1.359 55.964 54.840 -0.393 0.000 0.745 132 L CB -0.259 41.507 42.059 -0.488 0.000 0.898 132 L HN -0.051 nan 8.230 nan 0.000 0.433 133 R N -0.305 119.942 120.500 -0.423 0.000 2.096 133 R HA -0.145 4.526 4.340 0.552 0.000 0.235 133 R C 2.390 178.551 176.300 -0.232 0.000 1.127 133 R CA 1.534 57.406 56.100 -0.380 0.000 0.968 133 R CB -0.705 29.284 30.300 -0.518 0.000 0.861 133 R HN 0.460 nan 8.270 nan 0.000 0.440 134 R N 0.667 121.052 120.500 -0.192 0.000 2.062 134 R HA -0.023 4.648 4.340 0.552 0.000 0.231 134 R C 2.349 178.595 176.300 -0.090 0.000 1.136 134 R CA 1.260 57.289 56.100 -0.119 0.000 0.948 134 R CB -0.223 30.017 30.300 -0.100 0.000 0.845 134 R HN 0.103 nan 8.270 nan 0.000 0.430 135 I N -0.707 119.812 120.570 -0.084 0.000 2.353 135 I HA -0.092 4.409 4.170 0.552 0.000 0.248 135 I C 1.777 177.838 176.117 -0.094 0.000 1.119 135 I CA 1.484 62.747 61.300 -0.062 0.000 1.417 135 I CB 0.059 38.045 38.000 -0.023 0.000 1.078 135 I HN 0.704 nan 8.210 nan 0.000 0.421 136 G N 0.886 109.593 108.800 -0.156 0.000 2.784 136 G HA2 -0.199 4.092 3.960 0.552 0.000 0.204 136 G HA3 -0.199 4.092 3.960 0.552 0.000 0.204 136 G C 0.436 175.205 174.900 -0.218 0.000 1.300 136 G CA 0.023 45.030 45.100 -0.155 0.000 0.863 136 G HN 0.445 nan 8.290 nan 0.000 0.541 137 R N -0.747 119.619 120.500 -0.224 0.000 2.710 137 R HA 0.725 5.396 4.340 0.552 0.000 0.270 137 R C -1.411 174.770 176.300 -0.199 0.000 1.021 137 R CA -0.987 54.941 56.100 -0.287 0.000 0.889 137 R CB 0.783 30.999 30.300 -0.141 0.000 1.243 137 R HN 0.183 nan 8.270 nan 0.000 0.464 138 F N 1.012 120.864 119.950 -0.164 0.000 2.397 138 F HA 0.386 5.244 4.527 0.552 0.000 0.331 138 F C 0.863 176.603 175.800 -0.100 0.000 1.090 138 F CA -1.224 56.623 58.000 -0.255 0.000 1.065 138 F CB 1.761 40.553 39.000 -0.348 0.000 1.184 138 F HN 0.690 nan 8.300 nan 0.000 0.499 139 S N 0.942 116.733 115.700 0.151 0.000 2.579 139 S HA 0.086 4.887 4.470 0.552 0.000 0.275 139 S C 0.983 175.666 174.600 0.137 0.000 1.345 139 S CA -0.614 57.648 58.200 0.104 0.000 1.031 139 S CB 0.676 63.914 63.200 0.064 0.000 0.892 139 S HN 0.679 nan 8.310 nan 0.000 0.529 140 E N 1.718 121.987 120.200 0.115 0.000 2.049 140 E HA -0.163 4.518 4.350 0.552 0.000 0.198 140 E C -0.791 175.816 176.600 0.012 0.000 1.007 140 E CA 1.546 58.047 56.400 0.169 0.000 0.809 140 E CB -1.620 28.211 29.700 0.218 0.000 0.749 140 E HN 0.572 nan 8.360 nan 0.000 0.450 141 P HA -0.187 nan 4.420 nan 0.000 0.216 141 P C 1.130 178.340 177.300 -0.150 0.000 1.150 141 P CA 1.451 64.436 63.100 -0.191 0.000 0.837 141 P CB -0.104 31.489 31.700 -0.178 0.000 0.786 142 H N -0.554 118.395 119.070 -0.202 0.000 2.293 142 H HA -0.074 4.810 4.556 0.548 0.000 0.300 142 H C 1.935 177.103 175.328 -0.267 0.000 1.082 142 H CA 1.468 57.319 56.048 -0.328 0.000 1.308 142 H CB -0.251 29.328 29.762 -0.305 0.000 1.375 142 H HN -0.012 nan 8.280 nan 0.000 0.495 143 A N 0.996 123.951 122.820 0.225 0.000 1.902 143 A HA -0.201 4.451 4.320 0.552 0.000 0.217 143 A C 2.361 180.150 177.584 0.341 0.000 1.181 143 A CA 1.630 53.898 52.037 0.385 0.000 0.623 143 A CB -0.669 18.580 19.000 0.415 0.000 0.818 143 A HN 0.507 nan 8.150 nan 0.000 0.443 144 R N -1.656 118.933 120.500 0.148 0.000 2.096 144 R HA -0.160 4.512 4.340 0.552 0.000 0.235 144 R C 1.956 178.284 176.300 0.046 0.000 1.127 144 R CA 1.783 57.840 56.100 -0.073 0.000 0.968 144 R CB -0.469 29.392 30.300 -0.731 0.000 0.861 144 R HN 0.483 nan 8.270 nan 0.000 0.440 145 F N 0.599 120.400 119.950 -0.248 0.000 2.095 145 F HA -0.245 4.641 4.527 0.597 0.000 0.298 145 F C 1.403 177.084 175.800 -0.198 0.000 1.104 145 F CA 1.501 59.299 58.000 -0.336 0.000 1.232 145 F CB -0.430 38.228 39.000 -0.569 0.000 0.987 145 F HN 0.009 nan 8.300 nan 0.000 0.475 146 Y N 0.244 120.497 120.300 -0.077 0.000 2.220 146 Y HA 0.082 4.956 4.550 0.539 0.000 0.291 146 Y C 2.655 178.506 175.900 -0.081 0.000 1.129 146 Y CA 0.649 58.637 58.100 -0.186 0.000 1.161 146 Y CB -1.591 36.892 38.460 0.038 0.000 0.997 146 Y HN 0.139 nan 8.280 nan 0.000 0.522 147 A N 0.090 123.095 122.820 0.308 0.000 1.978 147 A HA -0.118 4.534 4.320 0.552 0.000 0.220 147 A C 2.462 180.240 177.584 0.322 0.000 1.170 147 A CA 1.852 54.121 52.037 0.387 0.000 0.636 147 A CB -1.087 18.307 19.000 0.658 0.000 0.810 147 A HN 0.379 nan 8.150 nan 0.000 0.448 148 A N -0.794 122.152 122.820 0.210 0.000 1.898 148 A HA -0.164 4.488 4.320 0.552 0.000 0.216 148 A C 2.072 179.720 177.584 0.107 0.000 1.181 148 A CA 1.506 53.590 52.037 0.078 0.000 0.620 148 A CB -0.501 18.315 19.000 -0.307 0.000 0.819 148 A HN 0.625 nan 8.150 nan 0.000 0.442 149 Q N -0.632 119.054 119.800 -0.190 0.000 2.226 149 Q HA -0.081 4.591 4.340 0.552 0.000 0.204 149 Q C 1.706 177.620 176.000 -0.142 0.000 0.975 149 Q CA 0.988 56.539 55.803 -0.420 0.000 0.866 149 Q CB -0.144 28.030 28.738 -0.941 0.000 0.915 149 Q HN 0.600 nan 8.270 nan 0.000 0.440 150 I N -0.462 120.043 120.570 -0.109 0.000 2.716 150 I HA -0.136 4.365 4.170 0.552 0.000 0.259 150 I C 2.097 178.059 176.117 -0.259 0.000 1.172 150 I CA 0.759 61.895 61.300 -0.274 0.000 1.478 150 I CB -0.765 37.044 38.000 -0.319 0.000 1.104 150 I HN 0.045 nan 8.210 nan 0.000 0.439 151 V N 1.238 121.192 119.914 0.066 0.000 2.358 151 V HA -0.225 4.226 4.120 0.552 0.000 0.246 151 V C 2.579 178.802 176.094 0.214 0.000 1.047 151 V CA 1.452 63.896 62.300 0.240 0.000 1.035 151 V CB -0.451 31.485 31.823 0.189 0.000 0.658 151 V HN 0.302 nan 8.190 nan 0.000 0.452 152 L N -0.484 120.894 121.223 0.258 0.000 2.093 152 L HA -0.148 4.523 4.340 0.552 0.000 0.208 152 L C 2.589 179.637 176.870 0.296 0.000 1.085 152 L CA 1.765 56.836 54.840 0.385 0.000 0.755 152 L CB -0.953 41.530 42.059 0.708 0.000 0.904 152 L HN 0.331 nan 8.230 nan 0.000 0.435 153 T N -0.478 114.231 114.554 0.258 0.000 2.821 153 T HA -0.105 4.576 4.350 0.552 0.000 0.267 153 T C 1.638 176.319 174.700 -0.033 0.000 1.046 153 T CA 1.126 63.256 62.100 0.050 0.000 1.139 153 T CB -0.145 68.802 68.868 0.131 0.000 0.871 153 T HN 0.076 nan 8.240 nan 0.000 0.454 154 F N 1.390 121.198 119.950 -0.237 0.000 2.234 154 F HA 0.179 5.050 4.527 0.574 0.000 0.296 154 F C 2.414 177.916 175.800 -0.498 0.000 1.089 154 F CA -0.015 57.606 58.000 -0.632 0.000 1.343 154 F CB -0.890 37.502 39.000 -1.014 0.000 1.040 154 F HN 0.251 nan 8.300 nan 0.000 0.498 155 E N -0.553 119.707 120.200 0.099 0.000 2.085 155 E HA -0.310 4.371 4.350 0.552 0.000 0.194 155 E C 2.251 178.858 176.600 0.011 0.000 0.994 155 E CA 1.611 58.093 56.400 0.138 0.000 0.801 155 E CB -0.424 29.364 29.700 0.146 0.000 0.743 155 E HN 0.456 nan 8.360 nan 0.000 0.453 156 Y N 0.940 121.097 120.300 -0.239 0.000 2.153 156 Y HA -0.148 4.745 4.550 0.572 0.000 0.289 156 Y C 1.984 177.712 175.900 -0.288 0.000 1.127 156 Y CA 1.572 59.466 58.100 -0.343 0.000 1.131 156 Y CB -0.393 37.551 38.460 -0.859 0.000 0.995 156 Y HN -0.011 nan 8.280 nan 0.000 0.505 157 L N -0.289 120.740 121.223 -0.324 0.000 1.990 157 L HA -0.328 4.343 4.340 0.552 0.000 0.213 157 L C 2.556 179.271 176.870 -0.259 0.000 1.072 157 L CA 1.808 56.449 54.840 -0.332 0.000 0.755 157 L CB -0.959 41.030 42.059 -0.117 0.000 0.889 157 L HN 0.349 nan 8.230 nan 0.000 0.432 158 H N -0.629 118.311 119.070 -0.216 0.000 2.456 158 H HA -0.104 4.790 4.556 0.563 0.000 0.296 158 H C 2.595 177.802 175.328 -0.200 0.000 1.079 158 H CA 1.305 57.244 56.048 -0.182 0.000 1.322 158 H CB -0.510 29.212 29.762 -0.066 0.000 1.388 158 H HN 0.421 nan 8.280 nan 0.000 0.538 159 S N 0.339 115.972 115.700 -0.111 0.000 2.419 159 S HA -0.095 4.706 4.470 0.552 0.000 0.233 159 S C 1.691 176.116 174.600 -0.292 0.000 1.016 159 S CA 0.745 58.839 58.200 -0.176 0.000 0.974 159 S CB -0.292 62.798 63.200 -0.184 0.000 0.786 159 S HN 0.114 nan 8.310 nan 0.000 0.492 160 L N 2.068 123.011 121.223 -0.467 0.000 2.612 160 L HA 0.280 4.952 4.340 0.552 0.000 0.230 160 L C 0.307 176.885 176.870 -0.486 0.000 1.140 160 L CA 0.466 54.919 54.840 -0.645 0.000 0.896 160 L CB -1.212 40.137 42.059 -1.184 0.000 1.065 160 L HN 0.294 nan 8.230 nan 0.000 0.447 161 D N -1.442 118.776 120.400 -0.303 0.000 3.041 161 D HA -0.195 4.776 4.640 0.552 0.000 0.220 161 D C 0.085 176.249 176.300 -0.226 0.000 1.157 161 D CA 0.395 54.256 54.000 -0.232 0.000 0.876 161 D CB -0.788 39.884 40.800 -0.214 0.000 1.107 161 D HN 0.096 nan 8.370 nan 0.000 0.422 162 L N 1.059 122.150 121.223 -0.220 0.000 2.312 162 L HA 0.478 5.150 4.340 0.552 0.000 0.281 162 L C 0.765 177.612 176.870 -0.039 0.000 1.070 162 L CA -0.427 54.335 54.840 -0.130 0.000 0.805 162 L CB 1.269 43.248 42.059 -0.134 0.000 1.174 162 L HN -0.001 nan 8.230 nan 0.000 0.434 163 I N 2.594 123.129 120.570 -0.058 0.000 2.525 163 I HA 0.161 4.663 4.170 0.552 0.000 0.301 163 I C 0.127 176.229 176.117 -0.025 0.000 0.992 163 I CA -0.643 60.616 61.300 -0.069 0.000 1.162 163 I CB 1.744 39.676 38.000 -0.113 0.000 1.332 163 I HN 0.573 nan 8.210 nan 0.000 0.458 164 Y N 4.621 124.794 120.300 -0.212 0.000 2.314 164 Y HA 0.117 5.016 4.550 0.582 0.000 0.294 164 Y C 1.471 177.288 175.900 -0.139 0.000 1.139 164 Y CA 0.791 58.738 58.100 -0.254 0.000 1.162 164 Y CB 0.291 38.566 38.460 -0.307 0.000 1.121 164 Y HN 0.550 nan 8.280 nan 0.000 0.529 165 R N -0.485 119.879 120.500 -0.227 0.000 3.977 165 R HA -0.246 4.426 4.340 0.552 0.000 0.428 165 R C -0.477 175.688 176.300 -0.226 0.000 1.079 165 R CA 1.263 57.241 56.100 -0.204 0.000 1.269 165 R CB -2.076 28.134 30.300 -0.150 0.000 1.856 165 R HN 0.378 nan 8.270 nan 0.000 0.551 166 D N 0.380 120.475 120.400 -0.507 0.000 2.895 166 D HA 0.177 5.149 4.640 0.552 0.000 0.350 166 D C -0.792 175.529 176.300 0.036 0.000 1.389 166 D CA -0.448 53.433 54.000 -0.198 0.000 0.812 166 D CB 0.350 41.086 40.800 -0.107 0.000 1.164 166 D HN 0.078 nan 8.370 nan 0.000 0.455 167 L N 2.164 123.562 121.223 0.293 0.000 2.410 167 L HA 0.299 4.971 4.340 0.552 0.000 0.273 167 L C -0.184 176.591 176.870 -0.158 0.000 1.144 167 L CA 0.754 55.803 54.840 0.348 0.000 0.863 167 L CB -0.097 42.261 42.059 0.498 0.000 1.140 167 L HN 0.173 nan 8.230 nan 0.000 0.463 168 K N 2.782 123.068 120.400 -0.191 0.000 2.703 168 K HA 0.335 4.986 4.320 0.552 0.000 0.285 168 K C -2.875 173.683 176.600 -0.070 0.000 1.014 168 K CA -1.336 54.676 56.287 -0.458 0.000 0.858 168 K CB 0.611 32.766 32.500 -0.575 0.000 1.467 168 K HN 0.046 nan 8.250 nan 0.000 0.383 169 P HA -0.176 nan 4.420 nan 0.000 0.218 169 P C 0.426 177.838 177.300 0.186 0.000 1.146 169 P CA 1.413 64.611 63.100 0.163 0.000 0.813 169 P CB 0.168 32.026 31.700 0.263 0.000 0.778 170 E N -0.974 119.304 120.200 0.130 0.000 2.153 170 E HA -0.124 4.557 4.350 0.552 0.000 0.194 170 E C 1.255 177.905 176.600 0.084 0.000 0.988 170 E CA 0.919 57.352 56.400 0.053 0.000 0.811 170 E CB -0.561 29.078 29.700 -0.101 0.000 0.746 170 E HN 0.238 nan 8.360 nan 0.000 0.466 171 N N -0.320 118.436 118.700 0.092 0.000 2.230 171 N HA 0.116 5.188 4.740 0.552 0.000 0.202 171 N C -0.697 174.901 175.510 0.147 0.000 1.119 171 N CA 0.182 53.315 53.050 0.139 0.000 0.851 171 N CB 0.552 39.148 38.487 0.182 0.000 0.990 171 N HN 0.093 nan 8.380 nan 0.000 0.497 172 L N 1.289 122.577 121.223 0.108 0.000 2.280 172 L HA 0.435 5.107 4.340 0.552 0.000 0.287 172 L C -0.198 176.709 176.870 0.061 0.000 1.023 172 L CA -0.417 54.462 54.840 0.065 0.000 0.819 172 L CB 1.082 43.142 42.059 0.000 0.000 1.212 172 L HN -0.180 nan 8.230 nan 0.000 0.420 173 M N 4.071 123.715 119.600 0.074 0.000 2.314 173 M HA 0.463 5.275 4.480 0.552 0.000 0.342 173 M C -0.234 176.070 176.300 0.006 0.000 1.171 173 M CA -0.700 54.638 55.300 0.064 0.000 1.098 173 M CB 2.036 34.702 32.600 0.109 0.000 1.559 173 M HN 0.273 nan 8.290 nan 0.000 0.459 174 I N 2.398 122.953 120.570 -0.025 0.000 2.331 174 I HA 0.206 4.708 4.170 0.552 0.000 0.292 174 I C 0.226 176.303 176.117 -0.067 0.000 0.998 174 I CA -0.688 60.585 61.300 -0.046 0.000 1.267 174 I CB 0.524 38.472 38.000 -0.086 0.000 1.386 174 I HN 0.602 nan 8.210 nan 0.000 0.476 175 D N 4.456 124.834 120.400 -0.038 0.000 2.529 175 D HA 0.106 5.077 4.640 0.552 0.000 0.273 175 D C 0.726 176.907 176.300 -0.198 0.000 1.197 175 D CA -0.515 53.426 54.000 -0.099 0.000 1.070 175 D CB 0.600 41.391 40.800 -0.015 0.000 1.134 175 D HN 0.521 nan 8.370 nan 0.000 0.590 176 Q N -1.201 118.426 119.800 -0.289 0.000 2.096 176 Q HA -0.259 4.412 4.340 0.552 0.000 0.204 176 Q C 1.749 177.610 176.000 -0.230 0.000 0.982 176 Q CA 1.512 57.023 55.803 -0.486 0.000 0.850 176 Q CB -0.026 28.471 28.738 -0.402 0.000 0.901 176 Q HN 0.622 nan 8.270 nan 0.000 0.422 177 Q N -1.461 118.308 119.800 -0.052 0.000 2.444 177 Q HA 0.030 4.701 4.340 0.552 0.000 0.206 177 Q C 0.504 176.601 176.000 0.161 0.000 0.948 177 Q CA 0.522 56.370 55.803 0.075 0.000 0.946 177 Q CB 0.251 29.062 28.738 0.121 0.000 1.027 177 Q HN 0.636 nan 8.270 nan 0.000 0.513 178 G N -0.057 108.777 108.800 0.057 0.000 2.159 178 G HA2 -0.297 3.995 3.960 0.552 0.000 0.256 178 G HA3 -0.297 3.995 3.960 0.552 0.000 0.256 178 G C -0.424 174.594 174.900 0.195 0.000 0.977 178 G CA 0.189 45.311 45.100 0.037 0.000 0.652 178 G HN 0.340 nan 8.290 nan 0.000 0.531 179 Y N 0.164 120.558 120.300 0.157 0.000 2.301 179 Y HA 0.574 5.403 4.550 0.465 0.000 0.328 179 Y C 1.295 177.232 175.900 0.063 0.000 1.242 179 Y CA -1.150 57.031 58.100 0.135 0.000 1.323 179 Y CB 0.508 39.050 38.460 0.136 0.000 1.266 179 Y HN 0.037 nan 8.280 nan 0.000 0.527 180 I N 2.241 122.862 120.570 0.085 0.000 2.634 180 I HA 0.027 4.529 4.170 0.552 0.000 0.284 180 I C 0.060 176.268 176.117 0.152 0.000 1.124 180 I CA -0.197 61.115 61.300 0.021 0.000 1.417 180 I CB 0.652 38.588 38.000 -0.106 0.000 1.396 180 I HN 0.585 nan 8.210 nan 0.000 0.571 181 Q N 5.577 125.449 119.800 0.120 0.000 2.309 181 Q HA 0.380 5.051 4.340 0.552 0.000 0.270 181 Q C -1.658 174.436 176.000 0.157 0.000 1.023 181 Q CA -0.582 55.316 55.803 0.160 0.000 0.758 181 Q CB 1.823 30.639 28.738 0.130 0.000 1.247 181 Q HN 0.441 nan 8.270 nan 0.000 0.455 182 V N 4.583 124.613 119.914 0.193 0.000 2.415 182 V HA 0.188 4.639 4.120 0.552 0.000 0.267 182 V C 0.663 176.960 176.094 0.339 0.000 1.042 182 V CA 0.067 62.494 62.300 0.211 0.000 1.000 182 V CB 0.273 32.182 31.823 0.144 0.000 1.015 182 V HN 0.891 nan 8.190 nan 0.000 0.478 183 T N 0.992 115.740 114.554 0.322 0.000 2.923 183 T HA 0.547 5.229 4.350 0.552 0.000 0.281 183 T C -0.219 174.759 174.700 0.463 0.000 0.995 183 T CA -0.608 61.712 62.100 0.367 0.000 0.985 183 T CB 1.404 70.420 68.868 0.247 0.000 1.114 183 T HN 0.628 nan 8.240 nan 0.000 0.548 184 D N -0.244 120.409 120.400 0.421 0.000 4.161 184 D HA -0.155 4.816 4.640 0.552 0.000 0.246 184 D C -1.001 175.549 176.300 0.416 0.000 1.064 184 D CA 0.143 54.337 54.000 0.325 0.000 1.187 184 D CB -1.089 39.812 40.800 0.168 0.000 0.871 184 D HN 0.534 nan 8.370 nan 0.000 0.413 185 F N 0.870 120.905 119.950 0.142 0.000 2.730 185 F HA 0.361 5.202 4.527 0.523 0.000 0.295 185 F C 2.184 177.983 175.800 -0.002 0.000 1.143 185 F CA 0.185 58.263 58.000 0.129 0.000 1.367 185 F CB 0.505 39.626 39.000 0.201 0.000 0.970 185 F HN 0.381 nan 8.300 nan 0.000 0.514 186 G N -0.314 108.494 108.800 0.012 0.000 2.485 186 G HA2 -0.277 4.015 3.960 0.552 0.000 0.221 186 G HA3 -0.277 4.015 3.960 0.552 0.000 0.221 186 G C 1.083 175.724 174.900 -0.432 0.000 1.115 186 G CA 0.873 45.856 45.100 -0.195 0.000 0.751 186 G HN 0.301 nan 8.290 nan 0.000 0.567 187 F N 0.828 120.686 119.950 -0.152 0.000 2.654 187 F HA 0.611 5.468 4.527 0.551 0.000 0.303 187 F C 1.236 176.871 175.800 -0.275 0.000 1.099 187 F CA -1.296 56.511 58.000 -0.322 0.000 1.270 187 F CB 0.060 38.879 39.000 -0.303 0.000 1.024 187 F HN 0.160 nan 8.300 nan 0.000 0.548 188 A N 1.201 124.008 122.820 -0.022 0.000 2.371 188 A HA 0.559 5.211 4.320 0.552 0.000 0.257 188 A C 0.144 177.785 177.584 0.094 0.000 1.089 188 A CA -0.172 51.880 52.037 0.025 0.000 0.794 188 A CB 0.547 19.645 19.000 0.163 0.000 1.029 188 A HN 0.259 nan 8.150 nan 0.000 0.488 189 K N 1.059 121.502 120.400 0.072 0.000 2.523 189 K HA 0.370 5.022 4.320 0.552 0.000 0.257 189 K C -0.951 175.667 176.600 0.029 0.000 0.932 189 K CA -0.636 55.704 56.287 0.090 0.000 0.812 189 K CB 1.729 34.262 32.500 0.056 0.000 1.326 189 K HN 0.776 nan 8.250 nan 0.000 0.433 190 R N 3.157 123.673 120.500 0.026 0.000 2.210 190 R HA 0.349 5.020 4.340 0.552 0.000 0.338 190 R C -1.195 175.062 176.300 -0.071 0.000 1.062 190 R CA -0.360 55.665 56.100 -0.124 0.000 0.902 190 R CB 0.498 30.560 30.300 -0.397 0.000 1.050 190 R HN 0.318 nan 8.270 nan 0.000 0.461 191 V N 2.748 122.599 119.914 -0.106 0.000 2.668 191 V HA 0.381 4.833 4.120 0.552 0.000 0.304 191 V C -0.630 175.389 176.094 -0.125 0.000 1.071 191 V CA -1.177 61.065 62.300 -0.097 0.000 0.894 191 V CB 1.795 33.538 31.823 -0.133 0.000 1.008 191 V HN 0.667 nan 8.190 nan 0.000 0.425 192 K N 2.992 123.333 120.400 -0.098 0.000 2.201 192 K HA 0.685 5.336 4.320 0.552 0.000 0.278 192 K C 0.852 177.389 176.600 -0.105 0.000 1.027 192 K CA 0.480 56.709 56.287 -0.098 0.000 0.909 192 K CB 1.545 34.005 32.500 -0.067 0.000 1.062 192 K HN 1.348 nan 8.250 nan 0.000 0.465 193 G N 2.768 111.493 108.800 -0.126 0.000 2.525 193 G HA2 -0.287 4.004 3.960 0.552 0.000 0.248 193 G HA3 -0.287 4.004 3.960 0.552 0.000 0.248 193 G C -0.625 174.126 174.900 -0.248 0.000 1.238 193 G CA -0.541 44.470 45.100 -0.149 0.000 0.926 193 G HN 0.601 nan 8.290 nan 0.000 0.574 194 R N -0.569 119.725 120.500 -0.343 0.000 2.787 194 R HA 0.763 5.434 4.340 0.552 0.000 0.271 194 R C -0.349 175.387 176.300 -0.939 0.000 0.993 194 R CA 0.006 55.709 56.100 -0.662 0.000 0.993 194 R CB 2.003 31.826 30.300 -0.797 0.000 1.155 194 R HN 0.770 nan 8.270 nan 0.000 0.486 195 T N -0.049 113.767 114.554 -1.229 0.000 2.843 195 T HA 0.570 5.252 4.350 0.552 0.000 0.302 195 T C -1.528 172.436 174.700 -1.228 0.000 1.232 195 T CA -0.576 60.942 62.100 -0.969 0.000 1.009 195 T CB 0.992 69.557 68.868 -0.505 0.000 1.254 195 T HN 0.454 nan 8.240 nan 0.000 0.504 199 C N 1.014 120.175 119.300 -0.231 0.000 3.318 199 C HA 1.057 5.849 4.460 0.552 0.000 0.322 199 C C 0.368 175.041 174.990 -0.528 0.000 1.398 199 C CA 0.089 58.795 59.018 -0.519 0.000 1.339 199 C CB 1.095 28.205 27.740 -1.050 0.000 1.668 199 C HN 1.371 nan 8.230 nan 0.000 0.462 200 G N 0.480 108.947 108.800 -0.555 0.000 2.293 200 G HA2 0.437 4.729 3.960 0.552 0.000 0.282 200 G HA3 0.437 4.729 3.960 0.552 0.000 0.282 200 G C -1.002 173.901 174.900 0.005 0.000 1.299 200 G CA -0.060 44.911 45.100 -0.215 0.000 1.018 200 G HN 1.270 nan 8.290 nan 0.000 0.478 201 T N 2.400 117.017 114.554 0.105 0.000 2.797 201 T HA 0.581 5.262 4.350 0.552 0.000 0.279 201 T C -1.466 173.378 174.700 0.241 0.000 0.991 201 T CA -0.728 61.478 62.100 0.176 0.000 0.979 201 T CB 2.259 71.236 68.868 0.182 0.000 0.943 201 T HN 0.256 nan 8.240 nan 0.000 0.444 202 P HA -0.170 nan 4.420 nan 0.000 0.217 202 P C 1.143 178.624 177.300 0.302 0.000 1.158 202 P CA 1.231 64.530 63.100 0.332 0.000 0.887 202 P CB 0.257 32.086 31.700 0.214 0.000 0.792 203 E N -2.604 117.773 120.200 0.296 0.000 2.268 203 E HA -0.146 4.536 4.350 0.552 0.000 0.195 203 E C 1.261 177.969 176.600 0.181 0.000 0.995 203 E CA 0.974 57.527 56.400 0.255 0.000 0.836 203 E CB -0.593 29.255 29.700 0.246 0.000 0.763 203 E HN 0.448 nan 8.360 nan 0.000 0.491 204 Y N -0.275 120.177 120.300 0.252 0.000 2.457 204 Y HA 0.218 5.102 4.550 0.557 0.000 0.263 204 Y C 0.326 176.375 175.900 0.248 0.000 1.164 204 Y CA -0.244 58.029 58.100 0.289 0.000 1.274 204 Y CB 0.364 38.962 38.460 0.231 0.000 1.097 204 Y HN -0.091 nan 8.280 nan 0.000 0.523 205 L N 1.074 122.415 121.223 0.195 0.000 2.455 205 L HA 0.209 4.880 4.340 0.552 0.000 0.272 205 L C 0.709 177.363 176.870 -0.360 0.000 1.174 205 L CA -0.532 54.266 54.840 -0.071 0.000 0.869 205 L CB 0.398 42.382 42.059 -0.124 0.000 1.130 205 L HN 0.104 nan 8.230 nan 0.000 0.474 206 A N 6.000 128.447 122.820 -0.623 0.000 2.386 206 A HA 0.344 4.996 4.320 0.552 0.000 0.248 206 A C -1.606 175.451 177.584 -0.878 0.000 1.082 206 A CA -1.191 50.139 52.037 -1.178 0.000 0.789 206 A CB 0.139 18.662 19.000 -0.795 0.000 1.025 206 A HN 0.603 nan 8.150 nan 0.000 0.490 207 P HA -0.133 nan 4.420 nan 0.000 0.218 207 P C 0.786 177.844 177.300 -0.404 0.000 1.148 207 P CA 1.405 64.153 63.100 -0.587 0.000 0.822 207 P CB 0.160 31.547 31.700 -0.523 0.000 0.784 208 E N -0.610 119.358 120.200 -0.388 0.000 2.118 208 E HA -0.157 4.524 4.350 0.552 0.000 0.195 208 E C 1.959 178.420 176.600 -0.231 0.000 0.992 208 E CA 1.053 57.309 56.400 -0.240 0.000 0.804 208 E CB -0.836 28.748 29.700 -0.192 0.000 0.741 208 E HN 0.289 nan 8.360 nan 0.000 0.458 209 I N 0.221 120.545 120.570 -0.410 0.000 2.277 209 I HA -0.145 4.357 4.170 0.552 0.000 0.243 209 I C 2.276 178.221 176.117 -0.286 0.000 1.094 209 I CA 0.663 61.708 61.300 -0.425 0.000 1.393 209 I CB -0.198 37.401 38.000 -0.668 0.000 1.078 209 I HN 0.159 nan 8.210 nan 0.000 0.417 210 I N -0.362 119.993 120.570 -0.357 0.000 2.830 210 I HA -0.121 4.381 4.170 0.552 0.000 0.263 210 I C 1.610 177.587 176.117 -0.233 0.000 1.230 210 I CA 1.674 62.753 61.300 -0.368 0.000 1.480 210 I CB -0.213 37.484 38.000 -0.504 0.000 1.095 210 I HN 0.073 nan 8.210 nan 0.000 0.455 211 L N 0.771 121.887 121.223 -0.179 0.000 2.653 211 L HA 0.250 4.921 4.340 0.552 0.000 0.231 211 L C 0.876 177.719 176.870 -0.045 0.000 1.153 211 L CA -0.082 54.693 54.840 -0.107 0.000 0.933 211 L CB -0.385 41.611 42.059 -0.104 0.000 1.175 211 L HN 0.278 nan 8.230 nan 0.000 0.473 212 S N -0.073 115.614 115.700 -0.020 0.000 3.462 212 S HA -0.250 4.551 4.470 0.552 0.000 0.370 212 S C 1.295 175.973 174.600 0.129 0.000 1.028 212 S CA 0.892 59.136 58.200 0.072 0.000 1.119 212 S CB -1.142 62.090 63.200 0.054 0.000 0.906 212 S HN 0.526 nan 8.310 nan 0.000 0.471 213 K N 0.870 121.323 120.400 0.089 0.000 2.243 213 K HA 0.285 4.936 4.320 0.552 0.000 0.201 213 K C 1.204 177.871 176.600 0.110 0.000 1.051 213 K CA 0.537 56.874 56.287 0.083 0.000 0.970 213 K CB -0.003 32.507 32.500 0.016 0.000 0.755 213 K HN 0.789 nan 8.250 nan 0.000 0.465 214 G N 1.103 109.923 108.800 0.034 0.000 2.895 214 G HA2 -0.182 4.110 3.960 0.552 0.000 0.686 214 G HA3 -0.182 4.110 3.960 0.552 0.000 0.686 214 G C -0.959 173.784 174.900 -0.261 0.000 1.108 214 G CA -0.398 44.429 45.100 -0.455 0.000 0.761 214 G HN 0.306 nan 8.290 nan 0.000 0.611 215 Y N 0.193 120.203 120.300 -0.483 0.000 2.725 215 Y HA 0.840 5.721 4.550 0.551 0.000 0.333 215 Y C -0.352 175.348 175.900 -0.334 0.000 1.242 215 Y CA -0.765 57.141 58.100 -0.324 0.000 1.059 215 Y CB 1.004 39.310 38.460 -0.257 0.000 1.306 215 Y HN 1.299 nan 8.280 nan 0.000 0.454 216 N N -0.927 117.777 118.700 0.007 0.000 3.506 216 N HA 0.282 5.353 4.740 0.552 0.000 0.331 216 N C -0.105 175.364 175.510 -0.069 0.000 1.631 216 N CA -0.829 52.146 53.050 -0.124 0.000 0.786 216 N CB 0.370 38.767 38.487 -0.150 0.000 2.023 216 N HN 0.570 nan 8.380 nan 0.000 0.621 217 K N -0.258 120.014 120.400 -0.213 0.000 2.228 217 K HA -0.084 4.568 4.320 0.552 0.000 0.205 217 K C 1.631 178.077 176.600 -0.257 0.000 1.045 217 K CA 1.548 57.569 56.287 -0.443 0.000 0.931 217 K CB -0.836 31.246 32.500 -0.697 0.000 0.727 217 K HN 0.643 nan 8.250 nan 0.000 0.458 218 A N 1.608 124.423 122.820 -0.008 0.000 2.070 218 A HA -0.121 4.530 4.320 0.552 0.000 0.220 218 A C 2.392 180.082 177.584 0.177 0.000 1.159 218 A CA 1.614 53.775 52.037 0.206 0.000 0.656 218 A CB -0.744 18.367 19.000 0.185 0.000 0.800 218 A HN 0.214 nan 8.150 nan 0.000 0.453 219 V N -2.130 117.801 119.914 0.028 0.000 2.594 219 V HA -0.196 4.255 4.120 0.552 0.000 0.253 219 V C 1.644 177.770 176.094 0.054 0.000 1.069 219 V CA 2.391 64.684 62.300 -0.011 0.000 1.082 219 V CB -0.778 30.893 31.823 -0.254 0.000 0.680 219 V HN 0.370 nan 8.190 nan 0.000 0.469 220 D N 0.018 120.349 120.400 -0.115 0.000 2.144 220 D HA -0.121 4.851 4.640 0.552 0.000 0.200 220 D C 1.767 178.068 176.300 0.002 0.000 0.978 220 D CA 1.778 55.609 54.000 -0.282 0.000 0.833 220 D CB -0.321 39.919 40.800 -0.934 0.000 0.961 220 D HN 0.756 nan 8.370 nan 0.000 0.470 221 W N 0.190 121.665 121.300 0.291 0.000 2.476 221 W HA -0.031 4.961 4.660 0.553 0.000 0.281 221 W C 2.322 179.048 176.519 0.345 0.000 1.230 221 W CA -0.413 57.145 57.345 0.354 0.000 1.287 221 W CB -0.393 29.244 29.460 0.296 0.000 1.108 221 W HN 0.042 nan 8.180 nan 0.000 0.567 222 W N 1.592 123.100 121.300 0.347 0.000 2.354 222 W HA -0.234 4.756 4.660 0.550 0.000 0.315 222 W C 2.076 178.751 176.519 0.260 0.000 1.206 222 W CA 2.607 60.100 57.345 0.246 0.000 1.290 222 W CB -1.002 28.542 29.460 0.139 0.000 1.152 222 W HN -0.088 nan 8.180 nan 0.000 0.489 223 A N 0.970 124.144 122.820 0.590 0.000 1.978 223 A HA -0.226 4.425 4.320 0.552 0.000 0.220 223 A C 1.991 179.882 177.584 0.512 0.000 1.170 223 A CA 1.860 54.248 52.037 0.584 0.000 0.636 223 A CB -1.155 18.172 19.000 0.546 0.000 0.810 223 A HN 0.374 nan 8.150 nan 0.000 0.448 224 L N 0.119 121.636 121.223 0.489 0.000 2.046 224 L HA -0.019 4.652 4.340 0.552 0.000 0.208 224 L C 2.312 179.369 176.870 0.312 0.000 1.077 224 L CA 2.398 57.501 54.840 0.438 0.000 0.747 224 L CB -1.091 41.297 42.059 0.548 0.000 0.896 224 L HN 0.264 nan 8.230 nan 0.000 0.432 225 G N -1.031 107.895 108.800 0.210 0.000 2.422 225 G HA2 -0.176 4.115 3.960 0.552 0.000 0.218 225 G HA3 -0.176 4.115 3.960 0.552 0.000 0.218 225 G C 1.510 176.409 174.900 -0.002 0.000 1.146 225 G CA 1.007 46.133 45.100 0.043 0.000 0.769 225 G HN 0.343 nan 8.290 nan 0.000 0.547 226 V N 0.723 120.603 119.914 -0.057 0.000 2.287 226 V HA -0.162 4.289 4.120 0.552 0.000 0.248 226 V C 2.694 178.824 176.094 0.062 0.000 1.053 226 V CA 1.677 63.879 62.300 -0.163 0.000 1.027 226 V CB -0.539 31.009 31.823 -0.459 0.000 0.646 226 V HN 0.349 nan 8.190 nan 0.000 0.447 227 L N -0.150 121.271 121.223 0.330 0.000 2.012 227 L HA -0.167 4.505 4.340 0.552 0.000 0.210 227 L C 2.189 179.220 176.870 0.269 0.000 1.073 227 L CA 1.971 57.060 54.840 0.415 0.000 0.748 227 L CB -0.442 41.863 42.059 0.409 0.000 0.891 227 L HN 0.215 nan 8.230 nan 0.000 0.431 228 I N -1.929 118.763 120.570 0.203 0.000 2.286 228 I HA -0.328 4.173 4.170 0.552 0.000 0.248 228 I C 2.305 178.452 176.117 0.050 0.000 1.115 228 I CA 1.371 62.731 61.300 0.099 0.000 1.392 228 I CB -0.419 37.559 38.000 -0.037 0.000 1.065 228 I HN 0.349 nan 8.210 nan 0.000 0.418 229 Y N 1.550 121.831 120.300 -0.032 0.000 2.163 229 Y HA -0.260 4.620 4.550 0.550 0.000 0.288 229 Y C 2.538 178.449 175.900 0.019 0.000 1.136 229 Y CA 1.863 59.982 58.100 0.031 0.000 1.147 229 Y CB -0.363 38.098 38.460 0.002 0.000 0.987 229 Y HN 0.168 nan 8.280 nan 0.000 0.509 230 E N -0.503 119.880 120.200 0.305 0.000 2.153 230 E HA -0.202 4.479 4.350 0.552 0.000 0.194 230 E C 2.105 178.725 176.600 0.034 0.000 0.988 230 E CA 1.253 57.755 56.400 0.170 0.000 0.811 230 E CB -0.128 29.682 29.700 0.183 0.000 0.746 230 E HN 0.539 nan 8.360 nan 0.000 0.466 231 M N -0.234 119.401 119.600 0.059 0.000 2.156 231 M HA -0.069 4.742 4.480 0.552 0.000 0.264 231 M C 2.379 178.634 176.300 -0.076 0.000 1.067 231 M CA 1.374 56.650 55.300 -0.039 0.000 1.131 231 M CB 0.005 32.758 32.600 0.255 0.000 1.368 231 M HN 0.161 nan 8.290 nan 0.000 0.416 232 A N -0.255 122.566 122.820 0.002 0.000 1.970 232 A HA 0.202 4.853 4.320 0.552 0.000 0.216 232 A C 2.159 179.871 177.584 0.213 0.000 1.170 232 A CA 1.480 53.524 52.037 0.011 0.000 0.645 232 A CB -0.453 18.339 19.000 -0.346 0.000 0.816 232 A HN 0.464 nan 8.150 nan 0.000 0.447 233 A N -2.245 120.632 122.820 0.094 0.000 2.115 233 A HA 0.437 5.089 4.320 0.552 0.000 0.211 233 A C 1.849 179.242 177.584 -0.317 0.000 1.169 233 A CA 1.197 53.139 52.037 -0.158 0.000 0.787 233 A CB -0.508 18.047 19.000 -0.741 0.000 0.858 233 A HN 1.765 nan 8.150 nan 0.000 0.474 234 G N -1.767 106.902 108.800 -0.219 0.000 2.162 234 G HA2 -0.282 4.009 3.960 0.552 0.000 0.260 234 G HA3 -0.282 4.009 3.960 0.552 0.000 0.260 234 G C 0.019 174.894 174.900 -0.042 0.000 0.976 234 G CA 0.908 45.910 45.100 -0.164 0.000 0.655 234 G HN 1.598 nan 8.290 nan 0.000 0.533 235 Y N -2.631 117.685 120.300 0.027 0.000 2.609 235 Y HA 0.773 5.656 4.550 0.554 0.000 0.336 235 Y C -2.850 173.105 175.900 0.091 0.000 1.129 235 Y CA -2.906 55.176 58.100 -0.030 0.000 1.040 235 Y CB 0.631 38.986 38.460 -0.175 0.000 1.310 235 Y HN 0.060 nan 8.280 nan 0.000 0.460 236 P HA 0.169 nan 4.420 nan 0.000 0.274 236 P C -2.247 174.898 177.300 -0.257 0.000 1.231 236 P CA -1.629 61.451 63.100 -0.034 0.000 0.790 236 P CB 1.405 33.121 31.700 0.027 0.000 0.951 237 P HA -0.023 nan 4.420 nan 0.000 0.222 237 P C -0.266 176.339 177.300 -1.158 0.000 1.147 237 P CA 1.346 63.538 63.100 -1.513 0.000 0.790 237 P CB -0.010 30.451 31.700 -2.065 0.000 0.780 238 F N 0.780 120.648 119.950 -0.137 0.000 2.577 238 F HA 0.420 5.278 4.527 0.551 0.000 0.344 238 F C 0.046 175.871 175.800 0.042 0.000 1.145 238 F CA -1.424 56.523 58.000 -0.088 0.000 0.996 238 F CB 0.892 39.861 39.000 -0.051 0.000 1.248 238 F HN -0.220 nan 8.300 nan 0.000 0.447 239 F N 1.073 121.053 119.950 0.050 0.000 2.611 239 F HA 1.031 5.890 4.527 0.553 0.000 0.324 239 F C -0.639 175.164 175.800 0.004 0.000 1.061 239 F CA -1.517 56.500 58.000 0.029 0.000 0.954 239 F CB 1.745 40.753 39.000 0.013 0.000 1.301 239 F HN 0.617 nan 8.300 nan 0.000 0.482 240 A N 1.445 124.368 122.820 0.171 0.000 2.489 240 A HA 0.397 5.048 4.320 0.552 0.000 0.293 240 A C -0.825 176.812 177.584 0.088 0.000 1.004 240 A CA -0.536 51.528 52.037 0.045 0.000 0.626 240 A CB 0.296 19.253 19.000 -0.072 0.000 1.345 240 A HN 0.675 nan 8.150 nan 0.000 0.447 241 D N 0.541 120.968 120.400 0.045 0.000 2.234 241 D HA 0.048 5.020 4.640 0.552 0.000 0.205 241 D C 0.714 177.018 176.300 0.007 0.000 0.962 241 D CA 1.865 55.890 54.000 0.040 0.000 0.855 241 D CB 0.239 41.057 40.800 0.030 0.000 0.951 241 D HN 0.601 nan 8.370 nan 0.000 0.500 242 Q N -0.947 118.835 119.800 -0.030 0.000 2.394 242 Q HA 0.359 5.031 4.340 0.552 0.000 0.273 242 Q C -2.588 173.319 176.000 -0.155 0.000 1.089 242 Q CA -1.915 53.848 55.803 -0.066 0.000 0.812 242 Q CB 2.419 31.124 28.738 -0.054 0.000 1.353 242 Q HN -0.265 nan 8.270 nan 0.000 0.438 243 P HA -0.235 nan 4.420 nan 0.000 0.216 243 P C 1.355 178.118 177.300 -0.895 0.000 1.157 243 P CA 1.943 64.719 63.100 -0.541 0.000 0.880 243 P CB -0.084 31.363 31.700 -0.421 0.000 0.791 244 I N -1.806 118.472 120.570 -0.487 0.000 2.264 244 I HA -0.287 4.214 4.170 0.552 0.000 0.248 244 I C 2.250 178.246 176.117 -0.201 0.000 1.111 244 I CA 1.677 62.820 61.300 -0.261 0.000 1.382 244 I CB -1.381 36.589 38.000 -0.050 0.000 1.060 244 I HN -0.034 nan 8.210 nan 0.000 0.418 245 Q N 1.290 120.980 119.800 -0.183 0.000 2.084 245 Q HA -0.102 4.570 4.340 0.552 0.000 0.202 245 Q C 2.460 178.381 176.000 -0.132 0.000 0.978 245 Q CA 1.649 57.378 55.803 -0.123 0.000 0.844 245 Q CB -0.243 28.435 28.738 -0.099 0.000 0.898 245 Q HN 0.593 nan 8.270 nan 0.000 0.426 246 I N -0.205 120.246 120.570 -0.197 0.000 2.226 246 I HA -0.283 4.218 4.170 0.552 0.000 0.245 246 I C 1.752 177.830 176.117 -0.065 0.000 1.100 246 I CA 1.102 62.327 61.300 -0.126 0.000 1.374 246 I CB -0.333 37.584 38.000 -0.139 0.000 1.057 246 I HN 0.198 nan 8.210 nan 0.000 0.413 247 Y N 1.096 121.353 120.300 -0.072 0.000 2.242 247 Y HA -0.178 4.703 4.550 0.551 0.000 0.291 247 Y C 2.514 178.327 175.900 -0.145 0.000 1.137 247 Y CA 0.640 58.668 58.100 -0.119 0.000 1.181 247 Y CB -1.055 37.349 38.460 -0.093 0.000 0.989 247 Y HN 0.244 nan 8.280 nan 0.000 0.527 248 E N 0.265 120.483 120.200 0.030 0.000 2.110 248 E HA -0.199 4.482 4.350 0.552 0.000 0.193 248 E C 2.018 178.573 176.600 -0.074 0.000 0.988 248 E CA 1.263 57.646 56.400 -0.027 0.000 0.804 248 E CB -0.075 29.607 29.700 -0.030 0.000 0.745 248 E HN 0.475 nan 8.360 nan 0.000 0.458 249 K N 0.324 120.670 120.400 -0.089 0.000 2.057 249 K HA -0.099 4.552 4.320 0.552 0.000 0.206 249 K C 2.140 178.530 176.600 -0.349 0.000 1.050 249 K CA 0.986 57.216 56.287 -0.094 0.000 0.935 249 K CB -0.090 32.437 32.500 0.045 0.000 0.715 249 K HN 0.096 nan 8.250 nan 0.000 0.439 250 I N 1.186 121.406 120.570 -0.583 0.000 2.163 250 I HA -0.260 4.241 4.170 0.552 0.000 0.243 250 I C 2.264 178.150 176.117 -0.386 0.000 1.085 250 I CA 1.199 62.023 61.300 -0.792 0.000 1.347 250 I CB -0.405 37.280 38.000 -0.526 0.000 1.044 250 I HN 0.025 nan 8.210 nan 0.000 0.408 251 V N -1.865 117.904 119.914 -0.241 0.000 2.970 251 V HA -0.103 4.349 4.120 0.552 0.000 0.260 251 V C 2.389 178.427 176.094 -0.094 0.000 1.100 251 V CA 1.477 63.680 62.300 -0.162 0.000 1.122 251 V CB -0.832 30.916 31.823 -0.125 0.000 0.721 251 V HN 0.517 nan 8.190 nan 0.000 0.483 252 S N 0.988 116.637 115.700 -0.084 0.000 2.481 252 S HA 0.189 4.991 4.470 0.552 0.000 0.231 252 S C 1.820 176.425 174.600 0.008 0.000 0.996 252 S CA 1.025 59.206 58.200 -0.031 0.000 0.942 252 S CB -0.638 62.551 63.200 -0.020 0.000 0.768 252 S HN 1.989 nan 8.310 nan 0.000 0.520 253 G N 0.806 109.624 108.800 0.030 0.000 2.182 253 G HA2 -0.225 4.067 3.960 0.552 0.000 0.248 253 G HA3 -0.225 4.067 3.960 0.552 0.000 0.248 253 G C -0.212 174.762 174.900 0.124 0.000 1.042 253 G CA 0.286 45.447 45.100 0.102 0.000 0.775 253 G HN 0.603 nan 8.290 nan 0.000 0.501 254 K N -0.015 120.479 120.400 0.155 0.000 2.640 254 K HA 0.530 5.182 4.320 0.552 0.000 0.245 254 K C -0.540 176.130 176.600 0.117 0.000 0.962 254 K CA -0.628 55.725 56.287 0.110 0.000 0.896 254 K CB 2.465 35.000 32.500 0.059 0.000 1.147 254 K HN 0.074 nan 8.250 nan 0.000 0.445 255 V N 3.559 123.464 119.914 -0.015 0.000 2.555 255 V HA 0.496 4.947 4.120 0.552 0.000 0.302 255 V C -0.256 175.637 176.094 -0.335 0.000 1.038 255 V CA -1.034 61.108 62.300 -0.264 0.000 0.887 255 V CB 1.818 33.359 31.823 -0.470 0.000 0.991 255 V HN 0.587 nan 8.190 nan 0.000 0.434 256 R N 3.210 123.491 120.500 -0.365 0.000 2.338 256 R HA 0.557 5.229 4.340 0.552 0.000 0.317 256 R C -1.294 174.765 176.300 -0.403 0.000 0.968 256 R CA -0.336 55.600 56.100 -0.273 0.000 0.849 256 R CB 1.429 31.653 30.300 -0.127 0.000 1.128 256 R HN 0.500 nan 8.270 nan 0.000 0.448 257 F N 2.861 122.731 119.950 -0.134 0.000 2.379 257 F HA 0.374 5.231 4.527 0.550 0.000 0.332 257 F C -1.286 174.176 175.800 -0.562 0.000 1.096 257 F CA -2.167 55.568 58.000 -0.441 0.000 1.105 257 F CB 0.192 38.982 39.000 -0.351 0.000 1.189 257 F HN 0.283 nan 8.300 nan 0.000 0.515 258 P HA 0.008 nan 4.420 nan 0.000 0.272 258 P C 0.363 177.353 177.300 -0.515 0.000 1.243 258 P CA 0.061 62.761 63.100 -0.667 0.000 0.803 258 P CB 0.432 31.448 31.700 -1.140 0.000 0.974 259 S N -1.283 114.252 115.700 -0.274 0.000 2.503 259 S HA -0.066 4.735 4.470 0.552 0.000 0.217 259 S C 1.273 175.858 174.600 -0.024 0.000 0.999 259 S CA 0.377 58.513 58.200 -0.106 0.000 0.914 259 S CB -1.132 62.054 63.200 -0.024 0.000 0.782 259 S HN 0.669 nan 8.310 nan 0.000 0.520 260 H N -0.392 118.687 119.070 0.015 0.000 2.543 260 H HA 0.397 5.284 4.556 0.551 0.000 0.269 260 H C -0.450 175.006 175.328 0.213 0.000 1.005 260 H CA -0.569 55.531 56.048 0.087 0.000 1.146 260 H CB -0.617 29.192 29.762 0.078 0.000 1.353 260 H HN 0.236 nan 8.280 nan 0.000 0.595 261 F N 2.750 122.565 119.950 -0.225 0.000 2.445 261 F HA 0.202 5.062 4.527 0.555 0.000 0.359 261 F C 0.780 176.505 175.800 -0.125 0.000 1.101 261 F CA -1.438 56.438 58.000 -0.207 0.000 1.177 261 F CB 0.585 39.384 39.000 -0.334 0.000 1.110 261 F HN 0.299 nan 8.300 nan 0.000 0.522 262 S N 1.603 117.333 115.700 0.049 0.000 2.559 262 S HA -0.006 4.795 4.470 0.552 0.000 0.282 262 S C 1.240 175.809 174.600 -0.052 0.000 1.336 262 S CA -0.050 58.164 58.200 0.023 0.000 1.037 262 S CB 0.633 63.880 63.200 0.079 0.000 0.853 262 S HN 0.685 nan 8.310 nan 0.000 0.523 263 S N 0.966 116.640 115.700 -0.042 0.000 2.428 263 S HA -0.098 4.704 4.470 0.552 0.000 0.230 263 S C 1.060 175.600 174.600 -0.100 0.000 1.014 263 S CA 0.821 58.969 58.200 -0.086 0.000 0.957 263 S CB -0.576 62.593 63.200 -0.051 0.000 0.784 263 S HN 0.777 nan 8.310 nan 0.000 0.499 264 D N 1.735 122.116 120.400 -0.031 0.000 2.097 264 D HA -0.030 4.941 4.640 0.552 0.000 0.195 264 D C 1.897 178.138 176.300 -0.098 0.000 0.989 264 D CA 0.852 54.869 54.000 0.029 0.000 0.827 264 D CB -0.538 40.361 40.800 0.165 0.000 0.966 264 D HN 0.338 nan 8.370 nan 0.000 0.456 265 L N 1.416 122.438 121.223 -0.335 0.000 1.989 265 L HA -0.186 4.486 4.340 0.552 0.000 0.211 265 L C 1.942 178.409 176.870 -0.671 0.000 1.071 265 L CA 1.896 56.215 54.840 -0.870 0.000 0.749 265 L CB -0.460 41.024 42.059 -0.958 0.000 0.890 265 L HN -0.169 nan 8.230 nan 0.000 0.431 266 K N -0.493 119.563 120.400 -0.573 0.000 2.152 266 K HA -0.211 4.441 4.320 0.552 0.000 0.206 266 K C 2.021 178.232 176.600 -0.647 0.000 1.048 266 K CA 1.641 57.392 56.287 -0.894 0.000 0.933 266 K CB -0.337 31.690 32.500 -0.788 0.000 0.721 266 K HN 0.561 nan 8.250 nan 0.000 0.447 267 D N 0.476 120.660 120.400 -0.360 0.000 2.137 267 D HA -0.127 4.844 4.640 0.552 0.000 0.202 267 D C 1.873 177.996 176.300 -0.295 0.000 0.970 267 D CA 0.626 54.501 54.000 -0.208 0.000 0.837 267 D CB 0.168 40.958 40.800 -0.018 0.000 0.981 267 D HN 0.114 nan 8.370 nan 0.000 0.475 268 L N 0.612 121.626 121.223 -0.348 0.000 2.012 268 L HA -0.189 4.483 4.340 0.552 0.000 0.210 268 L C 2.432 179.034 176.870 -0.448 0.000 1.073 268 L CA 0.989 55.448 54.840 -0.635 0.000 0.748 268 L CB -0.368 41.386 42.059 -0.508 0.000 0.891 268 L HN 0.124 nan 8.230 nan 0.000 0.431 269 L N -0.040 120.962 121.223 -0.368 0.000 2.131 269 L HA -0.173 4.499 4.340 0.552 0.000 0.210 269 L C 2.751 179.576 176.870 -0.075 0.000 1.092 269 L CA 1.540 56.283 54.840 -0.162 0.000 0.759 269 L CB -1.066 41.025 42.059 0.053 0.000 0.903 269 L HN 0.235 nan 8.230 nan 0.000 0.435 270 R N -0.677 119.750 120.500 -0.122 0.000 2.115 270 R HA -0.116 4.555 4.340 0.552 0.000 0.230 270 R C 1.800 178.009 176.300 -0.152 0.000 1.111 270 R CA 1.362 57.437 56.100 -0.041 0.000 0.976 270 R CB -0.194 30.076 30.300 -0.051 0.000 0.870 270 R HN 0.465 nan 8.270 nan 0.000 0.445 271 N N -0.385 118.100 118.700 -0.359 0.000 2.416 271 N HA -0.072 5.000 4.740 0.552 0.000 0.177 271 N C 1.080 176.443 175.510 -0.245 0.000 1.036 271 N CA 0.354 53.107 53.050 -0.494 0.000 0.901 271 N CB 0.201 37.820 38.487 -1.448 0.000 0.976 271 N HN 0.006 nan 8.380 nan 0.000 0.444 272 L N 0.160 121.272 121.223 -0.185 0.000 2.168 272 L HA 0.202 4.874 4.340 0.552 0.000 0.203 272 L C 0.522 177.330 176.870 -0.103 0.000 1.078 272 L CA 1.074 55.904 54.840 -0.016 0.000 0.780 272 L CB -0.259 41.797 42.059 -0.005 0.000 0.939 272 L HN 0.154 nan 8.230 nan 0.000 0.451 273 L N 0.885 121.949 121.223 -0.266 0.000 2.727 273 L HA 0.169 4.840 4.340 0.552 0.000 0.237 273 L C -0.167 176.607 176.870 -0.159 0.000 1.370 273 L CA -0.221 54.246 54.840 -0.622 0.000 1.248 273 L CB -0.381 41.361 42.059 -0.529 0.000 1.556 273 L HN 0.211 nan 8.230 nan 0.000 0.420 274 Q N -0.145 119.741 119.800 0.143 0.000 2.325 274 Q HA 0.214 4.886 4.340 0.552 0.000 0.262 274 Q C 0.365 176.631 176.000 0.442 0.000 0.968 274 Q CA -0.248 55.700 55.803 0.241 0.000 0.877 274 Q CB 2.049 30.877 28.738 0.150 0.000 1.253 274 Q HN 0.154 nan 8.270 nan 0.000 0.448 275 V N 2.733 122.861 119.914 0.356 0.000 2.515 275 V HA -0.086 4.365 4.120 0.552 0.000 0.250 275 V C 0.617 176.783 176.094 0.119 0.000 1.058 275 V CA 1.612 64.045 62.300 0.222 0.000 1.064 275 V CB -0.242 31.653 31.823 0.120 0.000 0.675 275 V HN 0.827 nan 8.190 nan 0.000 0.461 276 D N 0.330 120.802 120.400 0.120 0.000 2.374 276 D HA 0.091 5.062 4.640 0.552 0.000 0.240 276 D C 0.917 177.278 176.300 0.102 0.000 1.229 276 D CA -0.099 53.952 54.000 0.085 0.000 0.895 276 D CB 1.389 42.234 40.800 0.075 0.000 1.046 276 D HN 0.107 nan 8.370 nan 0.000 0.498 277 L N 3.173 124.444 121.223 0.080 0.000 2.081 277 L HA -0.224 4.447 4.340 0.552 0.000 0.212 277 L C 2.820 179.741 176.870 0.085 0.000 1.080 277 L CA 1.819 56.713 54.840 0.089 0.000 0.754 277 L CB -0.849 41.240 42.059 0.051 0.000 0.893 277 L HN 0.522 nan 8.230 nan 0.000 0.433 278 T N -2.667 111.925 114.554 0.064 0.000 2.929 278 T HA -0.191 4.490 4.350 0.552 0.000 0.271 278 T C 1.647 176.392 174.700 0.075 0.000 1.085 278 T CA 1.322 63.456 62.100 0.056 0.000 1.125 278 T CB -0.150 68.743 68.868 0.042 0.000 0.874 278 T HN 0.380 nan 8.240 nan 0.000 0.494 279 K N -0.172 120.286 120.400 0.097 0.000 2.355 279 K HA 0.258 4.910 4.320 0.552 0.000 0.198 279 K C 0.968 177.670 176.600 0.170 0.000 1.039 279 K CA -0.407 55.952 56.287 0.119 0.000 1.075 279 K CB 0.537 33.097 32.500 0.100 0.000 0.870 279 K HN 0.221 nan 8.250 nan 0.000 0.540 280 R N 1.527 122.135 120.500 0.179 0.000 2.347 280 R HA 0.070 4.741 4.340 0.552 0.000 0.304 280 R C -0.618 175.849 176.300 0.279 0.000 1.072 280 R CA -0.415 55.822 56.100 0.228 0.000 0.980 280 R CB 0.230 30.685 30.300 0.258 0.000 0.986 280 R HN -0.199 nan 8.270 nan 0.000 0.448 281 F N 2.734 122.685 119.950 0.001 0.000 2.642 281 F HA 0.032 4.889 4.527 0.550 0.000 0.371 281 F C 1.808 177.476 175.800 -0.221 0.000 1.120 281 F CA 1.776 59.717 58.000 -0.099 0.000 1.331 281 F CB 0.531 39.463 39.000 -0.113 0.000 1.044 281 F HN 0.903 nan 8.300 nan 0.000 0.594 282 G N 2.479 111.049 108.800 -0.383 0.000 2.284 282 G HA2 -0.386 3.905 3.960 0.552 0.000 0.247 282 G HA3 -0.386 3.905 3.960 0.552 0.000 0.247 282 G C 0.913 175.678 174.900 -0.225 0.000 1.012 282 G CA 0.496 45.117 45.100 -0.798 0.000 0.618 282 G HN 0.675 nan 8.290 nan 0.000 0.521 283 N N 0.221 118.902 118.700 -0.031 0.000 2.234 283 N HA 0.437 5.508 4.740 0.552 0.000 0.227 283 N C 0.786 176.301 175.510 0.008 0.000 1.151 283 N CA -0.046 53.034 53.050 0.050 0.000 0.865 283 N CB 0.033 38.592 38.487 0.120 0.000 1.066 283 N HN 0.560 nan 8.380 nan 0.000 0.515 284 L N -0.320 120.876 121.223 -0.046 0.000 2.491 284 L HA 0.454 5.126 4.340 0.552 0.000 0.264 284 L C 1.464 178.296 176.870 -0.064 0.000 1.053 284 L CA -1.073 53.740 54.840 -0.045 0.000 0.858 284 L CB 0.289 42.309 42.059 -0.065 0.000 1.519 284 L HN -0.151 nan 8.230 nan 0.000 0.508 285 K N -0.024 120.342 120.400 -0.057 0.000 2.103 285 K HA -0.120 4.532 4.320 0.552 0.000 0.207 285 K C 1.038 177.594 176.600 -0.073 0.000 1.048 285 K CA 1.560 57.816 56.287 -0.052 0.000 0.930 285 K CB -0.901 31.575 32.500 -0.040 0.000 0.716 285 K HN 0.421 nan 8.250 nan 0.000 0.444 286 N N 0.692 119.326 118.700 -0.111 0.000 2.336 286 N HA 0.091 5.162 4.740 0.552 0.000 0.189 286 N C 1.114 176.525 175.510 -0.166 0.000 1.113 286 N CA 0.760 53.730 53.050 -0.133 0.000 0.858 286 N CB 0.510 38.904 38.487 -0.156 0.000 0.970 286 N HN 0.400 nan 8.380 nan 0.000 0.471 287 G N 1.602 110.303 108.800 -0.165 0.000 2.660 287 G HA2 -0.403 3.889 3.960 0.552 0.000 0.321 287 G HA3 -0.403 3.889 3.960 0.552 0.000 0.321 287 G C 0.956 175.671 174.900 -0.309 0.000 1.246 287 G CA 0.676 45.673 45.100 -0.172 0.000 1.000 287 G HN 0.236 nan 8.290 nan 0.000 0.550 288 V N 2.160 121.915 119.914 -0.264 0.000 3.141 288 V HA -0.017 4.435 4.120 0.552 0.000 0.265 288 V C 2.398 178.273 176.094 -0.364 0.000 1.126 288 V CA 2.384 64.452 62.300 -0.386 0.000 1.141 288 V CB -0.593 31.116 31.823 -0.190 0.000 0.743 288 V HN 0.603 nan 8.190 nan 0.000 0.492 289 N N 0.597 119.125 118.700 -0.287 0.000 2.331 289 N HA -0.112 4.960 4.740 0.552 0.000 0.180 289 N C 1.354 176.714 175.510 -0.250 0.000 1.019 289 N CA 1.421 54.322 53.050 -0.249 0.000 0.881 289 N CB -0.309 38.072 38.487 -0.177 0.000 0.972 289 N HN 0.521 nan 8.380 nan 0.000 0.435 290 D N 0.893 121.065 120.400 -0.380 0.000 2.178 290 D HA -0.067 4.905 4.640 0.552 0.000 0.201 290 D C 1.985 178.067 176.300 -0.363 0.000 0.980 290 D CA 0.575 54.233 54.000 -0.570 0.000 0.842 290 D CB 0.024 40.117 40.800 -1.179 0.000 0.948 290 D HN 0.331 nan 8.370 nan 0.000 0.472 291 I N 0.618 121.036 120.570 -0.253 0.000 2.296 291 I HA -0.165 4.337 4.170 0.552 0.000 0.242 291 I C 2.128 178.372 176.117 0.211 0.000 1.087 291 I CA 0.895 62.238 61.300 0.072 0.000 1.393 291 I CB 0.041 37.991 38.000 -0.082 0.000 1.093 291 I HN -0.163 nan 8.210 nan 0.000 0.421 292 K N 0.617 120.957 120.400 -0.100 0.000 2.283 292 K HA -0.045 4.607 4.320 0.552 0.000 0.202 292 K C 1.004 177.755 176.600 0.253 0.000 1.048 292 K CA 0.910 57.118 56.287 -0.131 0.000 0.948 292 K CB -0.138 31.853 32.500 -0.849 0.000 0.742 292 K HN 0.251 nan 8.250 nan 0.000 0.458 293 N N 0.270 119.075 118.700 0.175 0.000 2.235 293 N HA -0.048 5.023 4.740 0.552 0.000 0.209 293 N C -0.350 175.324 175.510 0.273 0.000 1.122 293 N CA 0.112 53.280 53.050 0.196 0.000 0.845 293 N CB 0.115 38.649 38.487 0.078 0.000 1.004 293 N HN 0.267 nan 8.380 nan 0.000 0.499 294 H N 1.174 120.432 119.070 0.313 0.000 2.629 294 H HA 0.071 4.957 4.556 0.551 0.000 0.357 294 H C 0.635 176.154 175.328 0.319 0.000 1.121 294 H CA 0.291 56.549 56.048 0.350 0.000 1.406 294 H CB 1.402 31.450 29.762 0.476 0.000 1.456 294 H HN -0.206 nan 8.280 nan 0.000 0.579 295 K N 3.096 123.249 120.400 -0.412 0.000 2.127 295 K HA -0.219 4.433 4.320 0.552 0.000 0.208 295 K C 1.808 178.404 176.600 -0.007 0.000 1.047 295 K CA 1.789 57.960 56.287 -0.193 0.000 0.927 295 K CB -0.302 32.039 32.500 -0.264 0.000 0.716 295 K HN 0.610 nan 8.250 nan 0.000 0.450 296 W N -0.390 120.838 121.300 -0.119 0.000 2.374 296 W HA -0.101 4.886 4.660 0.545 0.000 0.288 296 W C 0.754 177.173 176.519 -0.167 0.000 1.218 296 W CA 1.165 58.432 57.345 -0.130 0.000 1.245 296 W CB -0.032 29.329 29.460 -0.165 0.000 1.126 296 W HN -0.029 nan 8.180 nan 0.000 0.545 297 F N -0.051 120.025 119.950 0.210 0.000 2.660 297 F HA 0.285 5.143 4.527 0.552 0.000 0.302 297 F C 2.057 177.848 175.800 -0.015 0.000 1.103 297 F CA 0.362 58.392 58.000 0.050 0.000 1.340 297 F CB -1.050 38.169 39.000 0.365 0.000 1.048 297 F HN -0.083 nan 8.300 nan 0.000 0.551 298 A N 0.261 123.147 122.820 0.109 0.000 1.892 298 A HA -0.259 4.392 4.320 0.552 0.000 0.218 298 A C 2.374 179.946 177.584 -0.020 0.000 1.188 298 A CA 2.544 54.614 52.037 0.056 0.000 0.631 298 A CB -1.334 17.673 19.000 0.012 0.000 0.822 298 A HN 0.402 nan 8.150 nan 0.000 0.447 299 T N -1.910 112.587 114.554 -0.096 0.000 2.849 299 T HA -0.058 4.623 4.350 0.552 0.000 0.270 299 T C 0.915 175.514 174.700 -0.167 0.000 1.066 299 T CA 1.356 63.373 62.100 -0.137 0.000 1.130 299 T CB -1.037 67.712 68.868 -0.198 0.000 0.864 299 T HN 0.363 nan 8.240 nan 0.000 0.481 300 T N 3.210 117.636 114.554 -0.214 0.000 2.814 300 T HA 0.244 4.925 4.350 0.552 0.000 0.297 300 T C -0.345 174.095 174.700 -0.432 0.000 0.956 300 T CA -0.432 61.420 62.100 -0.413 0.000 1.123 300 T CB 0.863 69.290 68.868 -0.734 0.000 0.902 300 T HN 0.174 nan 8.240 nan 0.000 0.528 301 D N 2.031 122.240 120.400 -0.319 0.000 2.428 301 D HA 0.222 5.194 4.640 0.552 0.000 0.221 301 D C 0.278 176.486 176.300 -0.153 0.000 1.123 301 D CA -0.788 53.110 54.000 -0.169 0.000 0.869 301 D CB 0.346 41.110 40.800 -0.060 0.000 1.032 301 D HN 0.594 nan 8.370 nan 0.000 0.506 302 W N 2.804 124.129 121.300 0.043 0.000 2.358 302 W HA -0.112 4.868 4.660 0.534 0.000 0.303 302 W C 1.883 178.460 176.519 0.095 0.000 1.208 302 W CA -0.038 57.340 57.345 0.054 0.000 1.274 302 W CB -0.261 29.213 29.460 0.023 0.000 1.138 302 W HN 0.433 nan 8.180 nan 0.000 0.515 303 I N 0.377 121.106 120.570 0.266 0.000 2.315 303 I HA -0.199 4.302 4.170 0.552 0.000 0.248 303 I C 2.513 178.752 176.117 0.203 0.000 1.117 303 I CA 1.701 63.117 61.300 0.193 0.000 1.404 303 I CB -1.154 36.910 38.000 0.106 0.000 1.071 303 I HN -0.023 nan 8.210 nan 0.000 0.419 304 A N 0.209 123.115 122.820 0.143 0.000 1.970 304 A HA -0.047 4.605 4.320 0.552 0.000 0.216 304 A C 2.227 179.906 177.584 0.159 0.000 1.170 304 A CA 0.923 53.027 52.037 0.111 0.000 0.645 304 A CB -0.493 18.543 19.000 0.060 0.000 0.816 304 A HN 0.247 nan 8.150 nan 0.000 0.447 305 I N -1.336 119.344 120.570 0.183 0.000 2.202 305 I HA -0.215 4.286 4.170 0.552 0.000 0.242 305 I C 2.352 178.705 176.117 0.392 0.000 1.091 305 I CA 1.499 62.948 61.300 0.248 0.000 1.368 305 I CB -1.497 36.564 38.000 0.101 0.000 1.058 305 I HN 0.582 nan 8.210 nan 0.000 0.410 306 Y N 1.993 122.446 120.300 0.255 0.000 2.114 306 Y HA -0.291 4.599 4.550 0.567 0.000 0.282 306 Y C 2.605 178.450 175.900 -0.092 0.000 1.165 306 Y CA 1.932 60.104 58.100 0.120 0.000 1.148 306 Y CB -0.245 38.212 38.460 -0.005 0.000 0.972 306 Y HN 0.246 nan 8.280 nan 0.000 0.504 307 Q N 0.052 119.808 119.800 -0.073 0.000 2.472 307 Q HA 0.020 4.692 4.340 0.552 0.000 0.208 307 Q C 0.023 175.885 176.000 -0.229 0.000 0.958 307 Q CA 0.509 56.193 55.803 -0.198 0.000 0.932 307 Q CB 0.156 28.886 28.738 -0.015 0.000 1.007 307 Q HN 0.412 nan 8.270 nan 0.000 0.508 308 R N -0.094 120.301 120.500 -0.175 0.000 3.532 308 R HA -0.195 4.477 4.340 0.552 0.000 0.284 308 R C 0.469 176.715 176.300 -0.091 0.000 1.140 308 R CA 1.087 57.001 56.100 -0.309 0.000 0.768 308 R CB -1.640 28.295 30.300 -0.609 0.000 1.252 308 R HN 0.342 nan 8.270 nan 0.000 0.454 309 K N -1.604 118.827 120.400 0.051 0.000 2.360 309 K HA 0.200 4.852 4.320 0.552 0.000 0.196 309 K C 0.529 177.189 176.600 0.100 0.000 1.049 309 K CA -0.264 56.053 56.287 0.051 0.000 1.049 309 K CB 0.827 33.335 32.500 0.014 0.000 0.881 309 K HN -0.013 nan 8.250 nan 0.000 0.542 310 V N 4.184 124.212 119.914 0.191 0.000 2.655 310 V HA -0.025 4.427 4.120 0.552 0.000 0.300 310 V C -0.174 175.955 176.094 0.059 0.000 1.044 310 V CA -0.264 62.103 62.300 0.113 0.000 1.095 310 V CB 0.729 32.642 31.823 0.151 0.000 0.952 310 V HN 0.377 nan 8.190 nan 0.000 0.485 311 E N 4.033 124.174 120.200 -0.098 0.000 2.366 311 E HA 0.445 5.126 4.350 0.552 0.000 0.266 311 E C 0.118 176.447 176.600 -0.452 0.000 1.015 311 E CA -0.197 56.096 56.400 -0.178 0.000 0.906 311 E CB 0.123 29.720 29.700 -0.173 0.000 0.979 311 E HN 0.708 nan 8.360 nan 0.000 0.443 312 A N 5.376 127.909 122.820 -0.479 0.000 2.401 312 A HA 0.329 4.981 4.320 0.552 0.000 0.259 312 A C -1.224 175.929 177.584 -0.719 0.000 1.103 312 A CA -1.205 50.281 52.037 -0.919 0.000 0.789 312 A CB 0.173 18.874 19.000 -0.498 0.000 1.035 312 A HN 0.635 nan 8.150 nan 0.000 0.491 313 P HA -0.017 nan 4.420 nan 0.000 0.229 313 P C -0.186 176.886 177.300 -0.381 0.000 1.160 313 P CA 1.043 63.757 63.100 -0.644 0.000 0.777 313 P CB 0.025 31.204 31.700 -0.868 0.000 0.814 314 F N 0.336 119.961 119.950 -0.542 0.000 2.831 314 F HA 0.457 5.309 4.527 0.543 0.000 0.346 314 F C -1.258 174.427 175.800 -0.191 0.000 1.224 314 F CA -1.318 56.503 58.000 -0.300 0.000 1.048 314 F CB 0.897 39.744 39.000 -0.254 0.000 1.339 314 F HN -0.422 nan 8.300 nan 0.000 0.514 315 I N 8.566 128.775 120.570 -0.601 0.000 2.315 315 I HA 0.359 4.860 4.170 0.552 0.000 0.291 315 I C -1.869 173.736 176.117 -0.853 0.000 1.006 315 I CA -2.181 58.777 61.300 -0.571 0.000 1.265 315 I CB 0.926 38.772 38.000 -0.257 0.000 1.387 315 I HN 0.384 nan 8.210 nan 0.000 0.475 316 P HA 0.119 nan 4.420 nan 0.000 0.274 316 P C -1.182 176.035 177.300 -0.139 0.000 1.231 316 P CA -0.596 62.176 63.100 -0.546 0.000 0.790 316 P CB 0.515 32.030 31.700 -0.308 0.000 0.951 317 K N 3.172 123.600 120.400 0.046 0.000 2.227 317 K HA 0.347 4.998 4.320 0.552 0.000 0.280 317 K C -0.831 175.954 176.600 0.309 0.000 1.041 317 K CA -0.471 55.921 56.287 0.175 0.000 0.905 317 K CB 0.289 32.863 32.500 0.123 0.000 1.068 317 K HN 0.633 nan 8.250 nan 0.000 0.470 318 F N -0.032 119.932 119.950 0.023 0.000 2.539 318 F HA 0.523 5.393 4.527 0.572 0.000 0.318 318 F C -0.542 175.288 175.800 0.050 0.000 1.135 318 F CA -1.188 56.844 58.000 0.055 0.000 0.915 318 F CB 1.911 40.952 39.000 0.069 0.000 1.176 318 F HN 0.267 nan 8.300 nan 0.000 0.440 319 K N 3.545 123.943 120.400 -0.004 0.000 3.095 319 K HA 0.633 5.285 4.320 0.552 0.000 0.220 319 K C -0.074 176.463 176.600 -0.105 0.000 1.216 319 K CA -0.100 56.132 56.287 -0.092 0.000 1.167 319 K CB 0.822 33.317 32.500 -0.009 0.000 1.199 319 K HN 1.065 nan 8.250 nan 0.000 0.458 320 G N 0.872 109.535 108.800 -0.228 0.000 2.351 320 G HA2 -0.022 4.269 3.960 0.552 0.000 0.353 320 G HA3 -0.022 4.269 3.960 0.552 0.000 0.353 320 G C -3.138 171.771 174.900 0.015 0.000 1.358 320 G CA -1.253 43.774 45.100 -0.122 0.000 0.995 320 G HN 0.018 nan 8.290 nan 0.000 0.611 321 P HA 0.473 nan 4.420 nan 0.000 0.277 321 P C 1.007 178.343 177.300 0.060 0.000 1.240 321 P CA 1.237 64.475 63.100 0.229 0.000 0.798 321 P CB 1.172 33.047 31.700 0.291 0.000 0.979 322 G N 1.226 109.962 108.800 -0.106 0.000 2.166 322 G HA2 -0.272 4.020 3.960 0.552 0.000 0.260 322 G HA3 -0.272 4.020 3.960 0.552 0.000 0.260 322 G C 0.057 174.884 174.900 -0.123 0.000 0.986 322 G CA 0.538 45.326 45.100 -0.521 0.000 0.683 322 G HN 0.768 nan 8.290 nan 0.000 0.527 323 D N 0.106 120.577 120.400 0.117 0.000 2.351 323 D HA 0.491 5.462 4.640 0.552 0.000 0.251 323 D C 1.538 178.011 176.300 0.289 0.000 1.137 323 D CA 0.734 54.837 54.000 0.172 0.000 0.879 323 D CB 0.669 41.593 40.800 0.207 0.000 1.181 323 D HN 0.274 nan 8.370 nan 0.000 0.448 324 T N -0.483 114.215 114.554 0.240 0.000 3.228 324 T HA 0.100 4.782 4.350 0.552 0.000 0.278 324 T C 1.350 176.293 174.700 0.405 0.000 1.014 324 T CA 0.126 62.439 62.100 0.355 0.000 0.904 324 T CB -0.325 68.645 68.868 0.170 0.000 1.110 324 T HN 0.261 nan 8.240 nan 0.000 0.541 325 S N 1.440 117.324 115.700 0.306 0.000 2.489 325 S HA -0.007 4.795 4.470 0.552 0.000 0.228 325 S C 1.490 176.209 174.600 0.198 0.000 0.995 325 S CA 0.072 58.403 58.200 0.218 0.000 0.934 325 S CB -0.516 62.782 63.200 0.162 0.000 0.771 325 S HN 0.469 nan 8.310 nan 0.000 0.522 326 N N 0.771 119.605 118.700 0.224 0.000 2.449 326 N HA 0.255 5.327 4.740 0.552 0.000 0.191 326 N C -1.065 174.335 175.510 -0.184 0.000 1.161 326 N CA 0.270 53.334 53.050 0.025 0.000 0.863 326 N CB -0.085 38.411 38.487 0.015 0.000 0.980 326 N HN 0.448 nan 8.380 nan 0.000 0.458 327 F N 0.605 120.648 119.950 0.156 0.000 2.508 327 F HA 0.276 5.130 4.527 0.544 0.000 0.325 327 F C 0.800 176.682 175.800 0.136 0.000 1.090 327 F CA -1.222 56.888 58.000 0.183 0.000 0.945 327 F CB 1.224 40.368 39.000 0.240 0.000 1.156 327 F HN -0.225 nan 8.300 nan 0.000 0.463 328 D N 1.454 122.015 120.400 0.269 0.000 2.362 328 D HA 0.014 4.985 4.640 0.552 0.000 0.238 328 D C -0.544 175.777 176.300 0.035 0.000 1.212 328 D CA 0.318 54.348 54.000 0.050 0.000 0.902 328 D CB 0.663 41.389 40.800 -0.124 0.000 1.180 328 D HN 0.399 nan 8.370 nan 0.000 0.445 329 D N 0.071 120.413 120.400 -0.097 0.000 2.210 329 D HA 0.280 5.252 4.640 0.552 0.000 0.249 329 D C -0.392 175.750 176.300 -0.264 0.000 1.062 329 D CA 0.101 54.077 54.000 -0.040 0.000 0.891 329 D CB 0.732 41.531 40.800 -0.001 0.000 1.186 329 D HN 0.239 nan 8.370 nan 0.000 0.432 330 Y N -0.291 120.044 120.300 0.058 0.000 2.545 330 Y HA 0.146 5.027 4.550 0.551 0.000 0.348 330 Y C 0.488 176.407 175.900 0.032 0.000 1.002 330 Y CA -1.169 56.957 58.100 0.043 0.000 1.039 330 Y CB 1.293 39.776 38.460 0.040 0.000 1.271 330 Y HN 0.244 nan 8.280 nan 0.000 0.467 331 E N 1.528 121.840 120.200 0.186 0.000 2.324 331 E HA 0.127 4.808 4.350 0.552 0.000 0.271 331 E C -0.677 175.986 176.600 0.105 0.000 1.028 331 E CA -0.574 55.894 56.400 0.114 0.000 0.890 331 E CB 0.803 30.550 29.700 0.078 0.000 1.004 331 E HN 0.389 nan 8.360 nan 0.000 0.431 332 E N 2.629 122.876 120.200 0.079 0.000 2.435 332 E HA 0.160 4.841 4.350 0.552 0.000 0.254 332 E C -0.320 176.305 176.600 0.041 0.000 1.289 332 E CA 0.087 56.520 56.400 0.056 0.000 0.983 332 E CB 0.564 30.293 29.700 0.048 0.000 1.010 332 E HN 0.629 nan 8.360 nan 0.000 0.509 333 E N 0.403 120.622 120.200 0.031 0.000 2.597 333 E HA 0.035 4.717 4.350 0.552 0.000 0.310 333 E C -1.258 175.357 176.600 0.025 0.000 0.970 333 E CA -0.312 56.103 56.400 0.025 0.000 0.819 333 E CB 1.569 31.280 29.700 0.018 0.000 1.267 333 E HN 0.229 nan 8.360 nan 0.000 0.411 334 E N 3.542 123.758 120.200 0.026 0.000 2.366 334 E HA 0.110 4.791 4.350 0.552 0.000 0.266 334 E C -0.321 176.298 176.600 0.031 0.000 1.015 334 E CA -0.002 56.416 56.400 0.029 0.000 0.906 334 E CB 0.483 30.200 29.700 0.028 0.000 0.979 334 E HN 0.468 nan 8.360 nan 0.000 0.443 335 I N 5.857 126.452 120.570 0.043 0.000 2.483 335 I HA -0.007 4.494 4.170 0.552 0.000 0.291 335 I C 0.915 177.062 176.117 0.051 0.000 1.112 335 I CA 0.363 61.696 61.300 0.054 0.000 1.350 335 I CB 0.160 38.216 38.000 0.092 0.000 1.419 335 I HN 0.120 nan 8.210 nan 0.000 0.523 336 R N 5.313 125.835 120.500 0.036 0.000 2.265 336 R HA 0.543 5.215 4.340 0.552 0.000 0.314 336 R C -0.481 175.840 176.300 0.035 0.000 1.053 336 R CA -0.481 55.638 56.100 0.031 0.000 0.931 336 R CB 1.395 31.706 30.300 0.019 0.000 1.024 336 R HN 0.383 nan 8.270 nan 0.000 0.457 340 N N 4.170 122.882 118.700 0.020 0.000 2.456 340 N HA 0.247 5.318 4.740 0.552 0.000 0.288 340 N C -0.425 175.097 175.510 0.020 0.000 1.059 340 N CA -0.155 52.907 53.050 0.020 0.000 0.946 340 N CB 1.957 40.454 38.487 0.017 0.000 1.150 340 N HN 0.320 nan 8.380 nan 0.000 0.479 341 E N 1.416 121.631 120.200 0.024 0.000 2.417 341 E HA -0.064 4.617 4.350 0.552 0.000 0.261 341 E C 0.248 176.863 176.600 0.025 0.000 1.000 341 E CA -0.070 56.346 56.400 0.027 0.000 0.919 341 E CB 0.545 30.266 29.700 0.035 0.000 0.955 341 E HN 0.252 nan 8.360 nan 0.000 0.455 342 K N 2.648 123.059 120.400 0.018 0.000 2.121 342 K HA 0.115 4.767 4.320 0.552 0.000 0.203 342 K C 0.291 176.923 176.600 0.052 0.000 1.041 342 K CA 0.616 56.915 56.287 0.021 0.000 0.969 342 K CB 0.291 32.789 32.500 -0.004 0.000 0.799 342 K HN 0.519 nan 8.250 nan 0.000 0.456 343 C N 0.887 120.243 119.300 0.094 0.000 3.498 343 C HA 0.404 5.196 4.460 0.552 0.000 0.218 343 C C 1.517 176.627 174.990 0.200 0.000 1.284 343 C CA -1.277 57.837 59.018 0.159 0.000 1.343 343 C CB 0.108 27.998 27.740 0.251 0.000 1.825 343 C HN 0.508 nan 8.230 nan 0.000 0.518 344 G N 1.892 110.759 108.800 0.113 0.000 2.480 344 G HA2 -0.177 4.114 3.960 0.552 0.000 0.216 344 G HA3 -0.177 4.114 3.960 0.552 0.000 0.216 344 G C 1.759 176.715 174.900 0.092 0.000 1.200 344 G CA 0.894 46.057 45.100 0.104 0.000 0.782 344 G HN 0.512 nan 8.290 nan 0.000 0.554 345 K N 0.656 121.082 120.400 0.043 0.000 2.057 345 K HA -0.053 4.598 4.320 0.552 0.000 0.207 345 K C 2.439 179.013 176.600 -0.043 0.000 1.049 345 K CA 1.301 57.590 56.287 0.004 0.000 0.931 345 K CB -0.344 32.148 32.500 -0.014 0.000 0.714 345 K HN 0.367 nan 8.250 nan 0.000 0.440 346 E N -0.498 119.643 120.200 -0.098 0.000 2.153 346 E HA -0.096 4.586 4.350 0.552 0.000 0.194 346 E C 0.840 177.134 176.600 -0.509 0.000 0.988 346 E CA 0.976 57.173 56.400 -0.337 0.000 0.811 346 E CB -0.052 29.371 29.700 -0.462 0.000 0.746 346 E HN 0.211 nan 8.360 nan 0.000 0.466 347 F N -0.416 119.532 119.950 -0.004 0.000 2.698 347 F HA 0.176 5.034 4.527 0.551 0.000 0.304 347 F C 1.648 177.488 175.800 0.066 0.000 1.108 347 F CA -0.163 57.851 58.000 0.024 0.000 1.263 347 F CB 0.242 39.218 39.000 -0.040 0.000 1.013 347 F HN -0.067 nan 8.300 nan 0.000 0.532 348 S N 0.111 115.898 115.700 0.145 0.000 2.400 348 S HA -0.274 4.528 4.470 0.552 0.000 0.232 348 S C 1.660 176.333 174.600 0.122 0.000 1.025 348 S CA 1.657 59.929 58.200 0.120 0.000 0.993 348 S CB -0.614 62.621 63.200 0.058 0.000 0.808 348 S HN 0.706 nan 8.310 nan 0.000 0.478 349 E N -0.249 120.014 120.200 0.106 0.000 2.478 349 E HA 0.183 4.865 4.350 0.552 0.000 0.194 349 E C 0.587 177.243 176.600 0.093 0.000 1.045 349 E CA -0.570 55.865 56.400 0.058 0.000 0.868 349 E CB -0.283 29.410 29.700 -0.013 0.000 0.885 349 E HN 0.509 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.991 119.950 0.068 0.000 2.286 350 F HA 0.000 4.858 4.527 0.551 0.000 0.279 350 F CA 0.000 58.041 58.000 0.069 0.000 1.383 350 F CB 0.000 39.067 39.000 0.111 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574