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 1k55_1_A DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.606 174.600 0.010 0.000 1.055 21 S CA 0.000 58.203 58.200 0.005 0.000 1.107 21 S CB 0.000 63.201 63.200 0.002 0.000 0.593 22 I N 5.430 126.007 120.570 0.011 0.000 2.474 22 I HA 0.548 4.717 4.170 -0.001 0.000 0.287 22 I C 0.451 176.566 176.117 -0.003 0.000 1.048 22 I CA 0.307 61.616 61.300 0.014 0.000 1.383 22 I CB 1.243 39.258 38.000 0.024 0.000 1.412 22 I HN 0.859 nan 8.210 nan 0.000 0.531 23 T N 2.614 117.158 114.554 -0.018 0.000 2.932 23 T HA 0.408 4.757 4.350 -0.001 0.000 0.289 23 T C -0.579 174.076 174.700 -0.075 0.000 1.039 23 T CA -0.861 61.212 62.100 -0.046 0.000 1.024 23 T CB 1.738 70.570 68.868 -0.060 0.000 1.090 23 T HN 0.650 nan 8.240 nan 0.000 0.496 24 E N 1.327 121.477 120.200 -0.084 0.000 2.146 24 E HA 0.217 4.567 4.350 -0.001 0.000 0.282 24 E C -0.764 175.730 176.600 -0.176 0.000 0.989 24 E CA -0.694 55.647 56.400 -0.098 0.000 0.799 24 E CB 0.577 30.244 29.700 -0.055 0.000 1.088 24 E HN 0.569 nan 8.360 nan 0.000 0.397 25 N N 3.481 122.002 118.700 -0.298 0.000 2.527 25 N HA 0.020 4.759 4.740 -0.001 0.000 0.236 25 N C 0.628 175.997 175.510 -0.236 0.000 0.999 25 N CA -0.024 52.756 53.050 -0.451 0.000 0.935 25 N CB 1.325 39.121 38.487 -1.151 0.000 1.132 25 N HN 0.612 nan 8.380 nan 0.000 0.511 26 T N -0.281 114.201 114.554 -0.121 0.000 2.915 26 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 26 T C 1.834 176.563 174.700 0.048 0.000 1.071 26 T CA 1.511 63.599 62.100 -0.021 0.000 1.132 26 T CB -0.249 68.609 68.868 -0.017 0.000 0.878 26 T HN 0.395 nan 8.240 nan 0.000 0.479 27 S N -0.052 115.665 115.700 0.028 0.000 2.419 27 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 27 S C 1.611 176.400 174.600 0.315 0.000 1.016 27 S CA 0.403 58.681 58.200 0.131 0.000 0.974 27 S CB -1.011 62.255 63.200 0.110 0.000 0.786 27 S HN 0.652 nan 8.310 nan 0.000 0.492 28 W N 2.808 124.193 121.300 0.141 0.000 2.611 28 W HA 0.236 4.895 4.660 -0.001 0.000 0.251 28 W C 1.671 178.382 176.519 0.319 0.000 1.265 28 W CA -0.507 56.972 57.345 0.223 0.000 1.295 28 W CB -1.239 28.392 29.460 0.286 0.000 1.129 28 W HN 0.406 nan 8.180 nan 0.000 0.630 29 N N 0.347 119.300 118.700 0.422 0.000 2.396 29 N HA -0.106 4.633 4.740 -0.001 0.000 0.180 29 N C 1.534 177.262 175.510 0.364 0.000 1.028 29 N CA 0.820 54.086 53.050 0.359 0.000 0.893 29 N CB -0.204 38.368 38.487 0.142 0.000 0.967 29 N HN 0.278 nan 8.380 nan 0.000 0.440 30 K N 1.068 121.630 120.400 0.271 0.000 2.074 30 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 30 K C 1.436 178.126 176.600 0.150 0.000 1.048 30 K CA 0.986 57.379 56.287 0.177 0.000 0.926 30 K CB 0.045 32.629 32.500 0.139 0.000 0.713 30 K HN 0.200 nan 8.250 nan 0.000 0.444 31 E N 0.010 120.299 120.200 0.148 0.000 2.204 31 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 31 E C 1.845 178.399 176.600 -0.078 0.000 0.989 31 E CA 1.087 57.470 56.400 -0.029 0.000 0.824 31 E CB -0.106 29.494 29.700 -0.167 0.000 0.756 31 E HN 0.339 nan 8.360 nan 0.000 0.477 32 F N 0.736 120.721 119.950 0.058 0.000 2.387 32 F HA 0.036 4.562 4.527 -0.001 0.000 0.294 32 F C 2.513 178.339 175.800 0.043 0.000 1.093 32 F CA 0.474 58.514 58.000 0.065 0.000 1.420 32 F CB -0.118 38.938 39.000 0.094 0.000 1.086 32 F HN -0.140 nan 8.300 nan 0.000 0.531 33 S N 0.165 116.006 115.700 0.235 0.000 2.406 33 S HA -0.099 4.370 4.470 -0.001 0.000 0.228 33 S C 2.373 177.023 174.600 0.082 0.000 1.020 33 S CA 0.878 59.160 58.200 0.137 0.000 0.965 33 S CB -0.542 62.725 63.200 0.112 0.000 0.798 33 S HN 0.337 nan 8.310 nan 0.000 0.488 34 A N 1.801 124.656 122.820 0.059 0.000 1.908 34 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 34 A C 1.809 179.399 177.584 0.010 0.000 1.181 34 A CA 1.232 53.281 52.037 0.020 0.000 0.627 34 A CB -0.249 18.748 19.000 -0.005 0.000 0.818 34 A HN 0.354 nan 8.150 nan 0.000 0.445 35 E N -1.135 119.071 120.200 0.011 0.000 2.463 35 E HA 0.362 4.711 4.350 -0.001 0.000 0.193 35 E C 0.645 177.265 176.600 0.033 0.000 1.041 35 E CA 0.535 56.937 56.400 0.004 0.000 0.879 35 E CB -0.163 29.522 29.700 -0.025 0.000 0.997 35 E HN 0.794 nan 8.360 nan 0.000 0.478 36 A N 0.634 123.489 122.820 0.058 0.000 2.687 36 A HA -0.182 4.138 4.320 -0.001 0.000 0.299 36 A C 0.323 177.959 177.584 0.087 0.000 1.497 36 A CA 0.529 52.606 52.037 0.067 0.000 0.751 36 A CB -2.220 16.805 19.000 0.042 0.000 1.048 36 A HN 0.080 nan 8.150 nan 0.000 0.464 37 V N 1.496 121.495 119.914 0.142 0.000 2.439 37 V HA 0.314 4.433 4.120 -0.001 0.000 0.282 37 V C 0.351 176.577 176.094 0.220 0.000 1.039 37 V CA -0.778 61.632 62.300 0.183 0.000 0.913 37 V CB 1.571 33.534 31.823 0.234 0.000 0.983 37 V HN 0.589 nan 8.190 nan 0.000 0.460 38 N N 4.140 122.911 118.700 0.119 0.000 2.462 38 N HA 0.639 5.378 4.740 -0.001 0.000 0.242 38 N C 0.160 175.675 175.510 0.007 0.000 1.010 38 N CA 0.185 53.263 53.050 0.046 0.000 0.939 38 N CB 1.828 40.324 38.487 0.014 0.000 1.127 38 N HN 0.952 nan 8.380 nan 0.000 0.509 39 G N -0.493 108.292 108.800 -0.025 0.000 2.606 39 G HA2 0.544 4.504 3.960 -0.001 0.000 0.300 39 G HA3 0.544 4.504 3.960 -0.001 0.000 0.300 39 G C -1.772 172.985 174.900 -0.238 0.000 1.360 39 G CA -0.351 44.678 45.100 -0.118 0.000 0.783 39 G HN 0.317 nan 8.290 nan 0.000 0.484 40 V N -0.287 119.494 119.914 -0.223 0.000 2.888 40 V HA 0.823 4.942 4.120 -0.001 0.000 0.309 40 V C -1.894 174.341 176.094 0.235 0.000 1.114 40 V CA -0.962 61.308 62.300 -0.050 0.000 0.940 40 V CB 1.858 33.649 31.823 -0.052 0.000 1.021 40 V HN 0.900 nan 8.190 nan 0.000 0.426 41 F N 5.573 125.724 119.950 0.334 0.000 2.529 41 F HA 0.812 5.338 4.527 -0.001 0.000 0.320 41 F C -0.950 175.084 175.800 0.390 0.000 1.118 41 F CA -0.588 57.682 58.000 0.449 0.000 0.915 41 F CB 2.051 41.365 39.000 0.523 0.000 1.161 41 F HN 0.374 nan 8.300 nan 0.000 0.445 42 V N 6.824 126.619 119.914 -0.199 0.000 2.487 42 V HA 0.529 4.648 4.120 -0.001 0.000 0.298 42 V C -1.193 174.640 176.094 -0.435 0.000 1.028 42 V CA -0.730 61.483 62.300 -0.144 0.000 0.860 42 V CB 1.639 33.487 31.823 0.042 0.000 0.991 42 V HN 0.618 nan 8.190 nan 0.000 0.427 43 L N 5.844 126.964 121.223 -0.172 0.000 2.409 43 L HA 0.794 5.133 4.340 -0.001 0.000 0.272 43 L C -0.926 176.057 176.870 0.188 0.000 0.980 43 L CA 0.145 54.960 54.840 -0.042 0.000 0.826 43 L CB 1.631 43.688 42.059 -0.004 0.000 1.268 43 L HN 0.779 nan 8.230 nan 0.000 0.407 44 c N 3.975 122.717 118.600 0.236 0.000 2.396 44 c HA 0.527 5.096 4.570 -0.001 0.000 0.321 44 c C -0.223 174.005 174.090 0.231 0.000 1.233 44 c CA -1.118 55.351 56.329 0.233 0.000 1.440 44 c CB 1.305 43.950 42.510 0.226 0.000 2.110 44 c HN 0.823 nan 8.230 nan 0.000 0.473 45 K N 2.208 122.701 120.400 0.155 0.000 2.227 45 K HA 0.438 4.757 4.320 -0.001 0.000 0.280 45 K C 0.669 177.212 176.600 -0.094 0.000 1.041 45 K CA 0.203 56.456 56.287 -0.057 0.000 0.905 45 K CB 0.518 33.035 32.500 0.028 0.000 1.068 45 K HN 0.920 nan 8.250 nan 0.000 0.470 46 S N 0.806 116.370 115.700 -0.226 0.000 1.616 46 S HA -0.259 4.210 4.470 -0.001 0.000 0.237 46 S C -0.040 174.610 174.600 0.082 0.000 0.811 46 S CA 1.677 59.810 58.200 -0.112 0.000 1.381 46 S CB -1.526 61.625 63.200 -0.081 0.000 1.728 46 S HN 0.972 nan 8.310 nan 0.000 0.522 47 S N -0.228 115.541 115.700 0.115 0.000 2.643 47 S HA 0.651 5.120 4.470 -0.001 0.000 0.270 47 S C 0.483 175.100 174.600 0.027 0.000 1.166 47 S CA 0.333 58.574 58.200 0.069 0.000 0.815 47 S CB 1.315 64.514 63.200 -0.002 0.000 1.139 47 S HN 0.965 nan 8.310 nan 0.000 0.472 48 S N 0.040 115.684 115.700 -0.093 0.000 2.603 48 S HA 0.105 4.574 4.470 -0.001 0.000 0.229 48 S C 0.917 175.502 174.600 -0.025 0.000 0.972 48 S CA 0.253 58.410 58.200 -0.072 0.000 0.935 48 S CB -0.643 62.474 63.200 -0.140 0.000 0.769 48 S HN 0.700 nan 8.310 nan 0.000 0.536 49 K N 1.154 121.544 120.400 -0.016 0.000 2.426 49 K HA 0.223 4.542 4.320 -0.001 0.000 0.193 49 K C -0.171 176.436 176.600 0.012 0.000 1.028 49 K CA 0.184 56.468 56.287 -0.006 0.000 1.047 49 K CB 0.309 32.803 32.500 -0.011 0.000 0.821 49 K HN 0.188 nan 8.250 nan 0.000 0.513 50 S N 0.912 116.629 115.700 0.029 0.000 2.158 50 S HA 0.253 4.722 4.470 -0.001 0.000 0.160 50 S C -0.860 173.785 174.600 0.075 0.000 1.693 50 S CA -0.766 57.461 58.200 0.045 0.000 1.251 50 S CB 0.458 63.684 63.200 0.044 0.000 1.153 50 S HN 0.143 nan 8.310 nan 0.000 0.439 51 c N 1.904 120.544 118.600 0.066 0.000 2.562 51 c HA 1.007 5.577 4.570 -0.001 0.000 0.332 51 c C 0.526 174.664 174.090 0.079 0.000 1.201 51 c CA -0.567 55.817 56.329 0.092 0.000 1.803 51 c CB 1.086 43.641 42.510 0.075 0.000 2.328 51 c HN 0.793 nan 8.230 nan 0.000 0.500 52 A N 0.962 123.856 122.820 0.124 0.000 2.498 52 A HA 0.933 5.252 4.320 -0.001 0.000 0.298 52 A C -0.675 177.030 177.584 0.202 0.000 1.075 52 A CA -0.305 51.763 52.037 0.052 0.000 0.714 52 A CB 1.900 20.836 19.000 -0.108 0.000 1.299 52 A HN 0.882 nan 8.150 nan 0.000 0.407 53 T N -0.548 114.078 114.554 0.119 0.000 2.821 53 T HA 0.364 4.713 4.350 -0.001 0.000 0.306 53 T C 0.372 175.217 174.700 0.242 0.000 1.313 53 T CA 0.011 62.291 62.100 0.299 0.000 1.012 53 T CB 1.112 70.082 68.868 0.171 0.000 1.298 53 T HN 0.861 nan 8.240 nan 0.000 0.502 54 N N 1.513 120.444 118.700 0.385 0.000 2.446 54 N HA 0.034 4.773 4.740 -0.001 0.000 0.179 54 N C -0.252 175.272 175.510 0.023 0.000 1.054 54 N CA 0.431 53.612 53.050 0.219 0.000 0.905 54 N CB 0.292 38.906 38.487 0.212 0.000 0.973 54 N HN 0.589 nan 8.380 nan 0.000 0.448 55 D N 0.068 120.478 120.400 0.017 0.000 2.319 55 D HA 0.218 4.858 4.640 -0.001 0.000 0.237 55 D C 0.820 177.122 176.300 0.005 0.000 1.353 55 D CA -0.422 53.562 54.000 -0.027 0.000 0.992 55 D CB 0.934 41.678 40.800 -0.093 0.000 1.368 55 D HN -0.101 nan 8.370 nan 0.000 0.564 56 L N 2.106 123.331 121.223 0.003 0.000 2.083 56 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 56 L C 2.493 179.371 176.870 0.013 0.000 1.083 56 L CA 1.641 56.487 54.840 0.011 0.000 0.752 56 L CB -0.259 41.801 42.059 0.001 0.000 0.899 56 L HN 0.444 nan 8.230 nan 0.000 0.433 57 A N 0.123 122.947 122.820 0.005 0.000 1.845 57 A HA -0.253 4.066 4.320 -0.001 0.000 0.215 57 A C 2.415 180.011 177.584 0.021 0.000 1.195 57 A CA 1.822 53.864 52.037 0.008 0.000 0.616 57 A CB -0.627 18.373 19.000 0.001 0.000 0.832 57 A HN 0.323 nan 8.150 nan 0.000 0.443 58 R N -0.387 120.127 120.500 0.022 0.000 2.193 58 R HA -0.058 4.282 4.340 -0.001 0.000 0.229 58 R C 2.145 178.492 176.300 0.080 0.000 1.110 58 R CA 1.133 57.267 56.100 0.055 0.000 0.988 58 R CB -0.369 29.947 30.300 0.027 0.000 0.871 58 R HN 0.476 nan 8.270 nan 0.000 0.458 59 A N -0.269 122.587 122.820 0.061 0.000 1.940 59 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 59 A C 1.875 179.517 177.584 0.096 0.000 1.176 59 A CA 1.929 54.015 52.037 0.083 0.000 0.631 59 A CB -0.160 18.883 19.000 0.072 0.000 0.814 59 A HN 0.358 nan 8.150 nan 0.000 0.446 60 S N -1.199 114.543 115.700 0.069 0.000 2.557 60 S HA 0.159 4.628 4.470 -0.001 0.000 0.223 60 S C 0.598 175.223 174.600 0.042 0.000 0.969 60 S CA -0.328 57.907 58.200 0.058 0.000 0.927 60 S CB -0.003 63.217 63.200 0.033 0.000 0.806 60 S HN 0.588 nan 8.310 nan 0.000 0.489 61 K N 2.531 122.958 120.400 0.045 0.000 2.326 61 K HA 0.099 4.418 4.320 -0.001 0.000 0.275 61 K C -0.472 176.066 176.600 -0.103 0.000 1.018 61 K CA 0.110 56.365 56.287 -0.053 0.000 0.962 61 K CB 0.458 32.918 32.500 -0.067 0.000 0.953 61 K HN 0.205 nan 8.250 nan 0.000 0.475 62 E N 2.918 122.969 120.200 -0.249 0.000 2.191 62 E HA 0.230 4.580 4.350 -0.001 0.000 0.278 62 E C -1.241 175.151 176.600 -0.347 0.000 0.972 62 E CA -0.645 55.680 56.400 -0.124 0.000 0.804 62 E CB 1.119 30.798 29.700 -0.036 0.000 1.110 62 E HN 0.405 nan 8.360 nan 0.000 0.394 63 Y N 0.407 120.847 120.300 0.233 0.000 2.605 63 Y HA 0.296 4.845 4.550 -0.002 0.000 0.343 63 Y C 0.122 176.242 175.900 0.365 0.000 1.036 63 Y CA -1.134 57.115 58.100 0.247 0.000 1.065 63 Y CB 1.106 39.669 38.460 0.171 0.000 1.288 63 Y HN 0.340 nan 8.280 nan 0.000 0.481 64 L N 4.354 125.854 121.223 0.463 0.000 2.578 64 L HA -0.043 4.297 4.340 -0.001 0.000 0.279 64 L C -1.416 175.790 176.870 0.559 0.000 1.227 64 L CA -0.770 54.308 54.840 0.397 0.000 0.900 64 L CB 0.491 42.726 42.059 0.292 0.000 1.144 64 L HN 0.524 nan 8.230 nan 0.000 0.496 65 P HA -0.077 nan 4.420 nan 0.000 0.225 65 P C 0.772 178.175 177.300 0.172 0.000 1.156 65 P CA 1.135 64.317 63.100 0.137 0.000 0.787 65 P CB 0.189 32.014 31.700 0.209 0.000 0.802 66 A N 0.008 123.026 122.820 0.331 0.000 5.695 66 A HA -0.289 4.031 4.320 -0.001 0.000 0.297 66 A C 1.839 179.645 177.584 0.370 0.000 1.947 66 A CA 1.824 54.067 52.037 0.344 0.000 0.717 66 A CB -2.342 16.866 19.000 0.347 0.000 1.252 66 A HN 0.182 nan 8.150 nan 0.000 0.378 67 S N 0.362 116.230 115.700 0.280 0.000 2.547 67 S HA 0.008 4.477 4.470 -0.001 0.000 0.235 67 S C 1.857 176.471 174.600 0.023 0.000 0.980 67 S CA 1.835 60.132 58.200 0.161 0.000 0.941 67 S CB -0.775 62.513 63.200 0.147 0.000 0.763 67 S HN 1.601 nan 8.310 nan 0.000 0.532 68 T N -0.471 114.092 114.554 0.015 0.000 2.977 68 T HA -0.003 4.347 4.350 -0.001 0.000 0.271 68 T C 0.639 175.274 174.700 -0.110 0.000 1.105 68 T CA 0.237 62.282 62.100 -0.090 0.000 1.116 68 T CB -0.541 68.162 68.868 -0.275 0.000 0.878 68 T HN 0.238 nan 8.240 nan 0.000 0.509 72 P HA -0.136 nan 4.420 nan 0.000 0.217 72 P C 1.004 178.059 177.300 -0.409 0.000 1.150 72 P CA 1.841 64.755 63.100 -0.310 0.000 0.832 72 P CB -0.260 30.999 31.700 -0.735 0.000 0.787 73 N N -0.120 118.107 118.700 -0.788 0.000 2.120 73 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 73 N C 1.863 177.313 175.510 -0.101 0.000 1.024 73 N CA 1.022 53.791 53.050 -0.468 0.000 0.852 73 N CB -0.199 37.966 38.487 -0.537 0.000 1.003 73 N HN -0.016 nan 8.380 nan 0.000 0.424 74 A N 1.091 123.908 122.820 -0.006 0.000 1.898 74 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 74 A C 2.078 179.668 177.584 0.011 0.000 1.181 74 A CA 0.889 52.998 52.037 0.120 0.000 0.620 74 A CB -0.564 18.529 19.000 0.156 0.000 0.819 74 A HN 0.310 nan 8.150 nan 0.000 0.442 75 I N -0.289 120.271 120.570 -0.017 0.000 2.179 75 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 75 I C 2.266 178.347 176.117 -0.059 0.000 1.088 75 I CA 1.389 62.687 61.300 -0.003 0.000 1.357 75 I CB -0.346 37.677 38.000 0.039 0.000 1.051 75 I HN 0.294 nan 8.210 nan 0.000 0.409 76 I N 0.669 121.167 120.570 -0.119 0.000 2.226 76 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 76 I C 2.693 178.657 176.117 -0.255 0.000 1.100 76 I CA 1.515 62.596 61.300 -0.366 0.000 1.374 76 I CB -0.920 36.868 38.000 -0.353 0.000 1.057 76 I HN 0.265 nan 8.210 nan 0.000 0.413 77 G N 1.177 109.902 108.800 -0.124 0.000 2.440 77 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 77 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 77 G C 1.718 176.583 174.900 -0.058 0.000 1.154 77 G CA 0.621 45.677 45.100 -0.074 0.000 0.767 77 G HN 0.262 nan 8.290 nan 0.000 0.552 78 L N -0.107 121.087 121.223 -0.050 0.000 2.056 78 L HA -0.005 4.334 4.340 -0.001 0.000 0.207 78 L C 2.950 179.792 176.870 -0.046 0.000 1.078 78 L CA 0.918 55.738 54.840 -0.033 0.000 0.749 78 L CB -0.281 41.767 42.059 -0.019 0.000 0.901 78 L HN 0.088 nan 8.230 nan 0.000 0.433 79 E N -0.053 120.094 120.200 -0.089 0.000 2.077 79 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 79 E C 2.198 178.778 176.600 -0.033 0.000 0.989 79 E CA 1.967 58.325 56.400 -0.070 0.000 0.800 79 E CB -0.306 29.281 29.700 -0.189 0.000 0.746 79 E HN 0.554 nan 8.360 nan 0.000 0.452 80 T N -3.304 111.204 114.554 -0.077 0.000 3.113 80 T HA 0.209 4.558 4.350 -0.001 0.000 0.256 80 T C 1.496 176.198 174.700 0.003 0.000 1.131 80 T CA 0.894 62.991 62.100 -0.005 0.000 1.074 80 T CB 0.249 69.109 68.868 -0.014 0.000 0.944 80 T HN 0.247 nan 8.240 nan 0.000 0.516 81 G N 0.407 109.201 108.800 -0.010 0.000 2.179 81 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 81 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 81 G C 0.923 175.820 174.900 -0.005 0.000 0.977 81 G CA 0.238 45.335 45.100 -0.005 0.000 0.641 81 G HN 0.506 nan 8.290 nan 0.000 0.533 82 V N 0.596 120.507 119.914 -0.005 0.000 2.332 82 V HA 0.014 4.133 4.120 -0.001 0.000 0.248 82 V C 1.716 177.816 176.094 0.010 0.000 1.055 82 V CA 2.013 64.315 62.300 0.004 0.000 1.038 82 V CB -0.218 31.608 31.823 0.005 0.000 0.651 82 V HN 0.523 nan 8.190 nan 0.000 0.450 83 I N 0.408 120.983 120.570 0.010 0.000 2.315 83 I HA 0.169 4.338 4.170 -0.001 0.000 0.291 83 I C 1.251 177.358 176.117 -0.016 0.000 1.006 83 I CA -0.018 61.295 61.300 0.022 0.000 1.265 83 I CB 1.312 39.352 38.000 0.068 0.000 1.387 83 I HN 0.035 nan 8.210 nan 0.000 0.475 84 K N 5.418 125.790 120.400 -0.047 0.000 2.025 84 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 84 K C 0.242 176.818 176.600 -0.040 0.000 1.049 84 K CA 1.605 57.865 56.287 -0.044 0.000 0.933 84 K CB 0.229 32.695 32.500 -0.057 0.000 0.714 84 K HN 0.906 nan 8.250 nan 0.000 0.438 85 N N -2.149 116.520 118.700 -0.051 0.000 3.395 85 N HA -0.108 4.631 4.740 -0.001 0.000 0.293 85 N C -0.304 175.152 175.510 -0.090 0.000 1.489 85 N CA -0.407 52.601 53.050 -0.070 0.000 0.871 85 N CB 0.247 38.686 38.487 -0.080 0.000 1.649 85 N HN -0.029 nan 8.380 nan 0.000 0.501 86 E N -0.905 119.186 120.200 -0.181 0.000 2.409 86 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 86 E C -0.203 176.311 176.600 -0.145 0.000 1.024 86 E CA 1.203 57.492 56.400 -0.184 0.000 0.861 86 E CB -0.443 29.093 29.700 -0.272 0.000 0.788 86 E HN 0.614 nan 8.360 nan 0.000 0.521 87 H N 0.625 119.691 119.070 -0.007 0.000 2.549 87 H HA 0.206 4.761 4.556 -0.002 0.000 0.279 87 H C 0.211 175.498 175.328 -0.068 0.000 1.018 87 H CA -0.257 55.779 56.048 -0.020 0.000 1.175 87 H CB -0.005 29.747 29.762 -0.017 0.000 1.485 87 H HN 0.292 nan 8.280 nan 0.000 0.543 88 Q N 1.392 121.173 119.800 -0.033 0.000 2.300 88 Q HA 0.150 4.489 4.340 -0.001 0.000 0.280 88 Q C -0.643 175.168 176.000 -0.315 0.000 1.033 88 Q CA -0.019 55.646 55.803 -0.230 0.000 0.903 88 Q CB 0.660 29.155 28.738 -0.405 0.000 1.195 88 Q HN 0.009 nan 8.270 nan 0.000 0.386 89 V N 5.747 125.472 119.914 -0.315 0.000 2.394 89 V HA 0.278 4.397 4.120 -0.001 0.000 0.282 89 V C -0.677 175.192 176.094 -0.374 0.000 1.031 89 V CA -0.467 61.707 62.300 -0.209 0.000 0.881 89 V CB 0.888 32.674 31.823 -0.061 0.000 0.982 89 V HN 0.623 nan 8.190 nan 0.000 0.451 90 F N 4.196 124.157 119.950 0.018 0.000 2.335 90 F HA 0.419 4.944 4.527 -0.002 0.000 0.365 90 F C 0.878 176.718 175.800 0.067 0.000 1.122 90 F CA -0.570 57.440 58.000 0.016 0.000 1.151 90 F CB 0.477 39.463 39.000 -0.023 0.000 1.282 90 F HN 0.325 nan 8.300 nan 0.000 0.513 91 K N 2.318 122.820 120.400 0.169 0.000 2.270 91 K HA 0.060 4.380 4.320 -0.001 0.000 0.276 91 K C -0.576 176.185 176.600 0.269 0.000 1.023 91 K CA -0.635 55.759 56.287 0.179 0.000 0.955 91 K CB 0.986 33.543 32.500 0.095 0.000 0.975 91 K HN 0.543 nan 8.250 nan 0.000 0.471 92 W N 4.581 125.931 121.300 0.083 0.000 2.287 92 W HA 0.037 4.700 4.660 0.005 0.000 0.313 92 W C 0.356 176.913 176.519 0.063 0.000 1.267 92 W CA -0.787 56.608 57.345 0.083 0.000 1.201 92 W CB 0.469 29.983 29.460 0.090 0.000 1.196 92 W HN 0.688 nan 8.180 nan 0.000 0.536 93 D N 2.548 122.814 120.400 -0.223 0.000 2.349 93 D HA 0.093 4.732 4.640 -0.001 0.000 0.224 93 D C 1.676 177.539 176.300 -0.728 0.000 1.029 93 D CA 0.604 54.396 54.000 -0.347 0.000 0.879 93 D CB -0.353 40.366 40.800 -0.135 0.000 0.906 93 D HN 0.750 nan 8.370 nan 0.000 0.528 94 G N -0.161 107.570 108.800 -1.781 0.000 2.179 94 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 94 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 94 G C 0.154 174.507 174.900 -0.911 0.000 0.977 94 G CA 0.214 44.203 45.100 -1.852 0.000 0.641 94 G HN 0.358 nan 8.290 nan 0.000 0.533 95 K N 0.842 120.973 120.400 -0.448 0.000 2.118 95 K HA 0.509 4.828 4.320 -0.001 0.000 0.267 95 K C -2.448 174.378 176.600 0.378 0.000 0.991 95 K CA -2.378 53.925 56.287 0.026 0.000 0.916 95 K CB 0.772 33.293 32.500 0.034 0.000 1.041 95 K HN 0.021 nan 8.250 nan 0.000 0.455 96 P HA 0.080 nan 4.420 nan 0.000 0.264 96 P C -0.353 177.126 177.300 0.298 0.000 1.183 96 P CA 0.340 63.622 63.100 0.303 0.000 0.763 96 P CB 0.521 32.325 31.700 0.173 0.000 0.807 97 R N 1.666 122.325 120.500 0.265 0.000 2.892 97 R HA 0.622 4.961 4.340 -0.001 0.000 0.265 97 R C 1.125 177.501 176.300 0.128 0.000 1.025 97 R CA -0.848 55.406 56.100 0.257 0.000 0.982 97 R CB 1.320 31.812 30.300 0.320 0.000 1.185 97 R HN 0.349 nan 8.270 nan 0.000 0.484 98 A N 1.339 124.249 122.820 0.148 0.000 2.066 98 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 98 A C 0.423 177.798 177.584 -0.348 0.000 1.157 98 A CA 1.197 53.199 52.037 -0.059 0.000 0.670 98 A CB 0.119 19.140 19.000 0.034 0.000 0.804 98 A HN 0.341 nan 8.150 nan 0.000 0.453 99 M N -0.987 118.209 119.600 -0.673 0.000 2.395 99 M HA 0.337 4.817 4.480 -0.001 0.000 0.307 99 M C 0.287 176.274 176.300 -0.522 0.000 1.091 99 M CA -0.598 54.211 55.300 -0.818 0.000 0.919 99 M CB 1.639 33.265 32.600 -1.622 0.000 1.662 99 M HN -0.031 nan 8.290 nan 0.000 0.440 100 K N 1.360 121.556 120.400 -0.340 0.000 2.147 100 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 100 K C 1.307 177.765 176.600 -0.237 0.000 1.049 100 K CA 1.628 57.771 56.287 -0.239 0.000 0.936 100 K CB 0.239 32.642 32.500 -0.163 0.000 0.722 100 K HN 0.693 nan 8.250 nan 0.000 0.446 101 Q N -1.288 118.358 119.800 -0.256 0.000 2.364 101 Q HA -0.148 4.191 4.340 -0.001 0.000 0.209 101 Q C 1.160 177.184 176.000 0.039 0.000 0.977 101 Q CA 0.906 56.638 55.803 -0.119 0.000 0.885 101 Q CB 0.043 28.726 28.738 -0.091 0.000 0.941 101 Q HN 0.349 nan 8.270 nan 0.000 0.464 102 W N 0.607 121.808 121.300 -0.166 0.000 3.197 102 W HA 0.138 4.796 4.660 -0.003 0.000 0.274 102 W C 0.061 176.313 176.519 -0.446 0.000 1.297 102 W CA -0.190 57.037 57.345 -0.197 0.000 1.662 102 W CB 0.088 29.477 29.460 -0.118 0.000 1.106 102 W HN 0.070 nan 8.180 nan 0.000 0.663 103 E N 2.089 122.001 120.200 -0.480 0.000 2.110 103 E HA 0.200 4.549 4.350 -0.001 0.000 0.300 103 E C 0.303 176.220 176.600 -1.139 0.000 1.278 103 E CA 0.068 55.617 56.400 -1.418 0.000 1.365 103 E CB -0.317 28.621 29.700 -1.271 0.000 1.283 103 E HN 0.204 nan 8.360 nan 0.000 0.490 104 R N -0.529 119.624 120.500 -0.578 0.000 2.765 104 R HA 0.246 4.586 4.340 -0.001 0.000 0.277 104 R C -1.608 174.779 176.300 0.145 0.000 1.028 104 R CA -1.093 54.989 56.100 -0.031 0.000 0.860 104 R CB 0.420 30.704 30.300 -0.026 0.000 1.270 104 R HN -0.157 nan 8.270 nan 0.000 0.484 105 D N 1.209 121.741 120.400 0.219 0.000 2.443 105 D HA 0.324 4.963 4.640 -0.001 0.000 0.239 105 D C -0.305 176.089 176.300 0.157 0.000 1.136 105 D CA 0.418 54.539 54.000 0.201 0.000 0.879 105 D CB 0.692 41.590 40.800 0.162 0.000 1.195 105 D HN 0.319 nan 8.370 nan 0.000 0.443 106 L N 1.011 122.350 121.223 0.192 0.000 2.422 106 L HA 0.361 4.700 4.340 -0.001 0.000 0.264 106 L C 0.776 177.804 176.870 0.263 0.000 0.984 106 L CA -0.906 54.047 54.840 0.189 0.000 0.819 106 L CB 2.212 44.366 42.059 0.159 0.000 1.330 106 L HN 0.386 nan 8.230 nan 0.000 0.410 107 T N -1.505 113.177 114.554 0.212 0.000 2.770 107 T HA 0.202 4.551 4.350 -0.001 0.000 0.281 107 T C 0.910 175.809 174.700 0.332 0.000 0.981 107 T CA -0.528 61.716 62.100 0.240 0.000 0.955 107 T CB 0.911 69.878 68.868 0.165 0.000 1.060 107 T HN 0.466 nan 8.240 nan 0.000 0.531 108 L N 0.369 121.805 121.223 0.355 0.000 2.017 108 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 108 L C 2.931 179.917 176.870 0.193 0.000 1.073 108 L CA 1.921 56.958 54.840 0.328 0.000 0.745 108 L CB -0.987 41.242 42.059 0.283 0.000 0.894 108 L HN 0.852 nan 8.230 nan 0.000 0.432 109 R N -0.739 119.854 120.500 0.155 0.000 2.073 109 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 109 R C 2.183 178.546 176.300 0.104 0.000 1.134 109 R CA 1.550 57.717 56.100 0.112 0.000 0.952 109 R CB -0.897 29.457 30.300 0.090 0.000 0.850 109 R HN 0.533 nan 8.270 nan 0.000 0.433 110 G N -0.019 108.851 108.800 0.116 0.000 2.440 110 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 110 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 110 G C 1.545 176.505 174.900 0.100 0.000 1.154 110 G CA 0.818 45.980 45.100 0.104 0.000 0.767 110 G HN 0.504 nan 8.290 nan 0.000 0.552 111 A N 0.607 123.489 122.820 0.103 0.000 1.933 111 A HA 0.052 4.372 4.320 -0.001 0.000 0.218 111 A C 2.409 180.058 177.584 0.110 0.000 1.175 111 A CA 1.299 53.380 52.037 0.073 0.000 0.628 111 A CB -0.324 18.651 19.000 -0.041 0.000 0.814 111 A HN 0.395 nan 8.150 nan 0.000 0.444 112 I N -0.673 119.970 120.570 0.123 0.000 2.202 112 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 112 I C 2.708 178.826 176.117 0.001 0.000 1.091 112 I CA 1.211 62.504 61.300 -0.013 0.000 1.368 112 I CB -0.348 37.648 38.000 -0.007 0.000 1.058 112 I HN 0.353 nan 8.210 nan 0.000 0.410 113 Q N 0.230 120.059 119.800 0.047 0.000 2.167 113 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 113 Q C 2.183 178.238 176.000 0.091 0.000 0.970 113 Q CA 1.722 57.562 55.803 0.061 0.000 0.855 113 Q CB -0.174 28.600 28.738 0.060 0.000 0.911 113 Q HN 0.600 nan 8.270 nan 0.000 0.438 114 V N -3.123 116.860 119.914 0.115 0.000 3.649 114 V HA 0.187 4.306 4.120 -0.001 0.000 0.275 114 V C 0.440 176.705 176.094 0.284 0.000 1.281 114 V CA 0.143 62.563 62.300 0.199 0.000 1.143 114 V CB 0.018 31.987 31.823 0.244 0.000 0.892 114 V HN 0.149 nan 8.190 nan 0.000 0.441 115 S N 0.700 116.474 115.700 0.124 0.000 3.711 115 S HA -0.175 4.294 4.470 -0.001 0.000 0.374 115 S C 0.679 175.169 174.600 -0.183 0.000 0.969 115 S CA 0.536 58.768 58.200 0.053 0.000 1.198 115 S CB -1.739 61.579 63.200 0.197 0.000 0.903 115 S HN 1.796 nan 8.310 nan 0.000 0.493 116 A N 0.897 123.452 122.820 -0.442 0.000 2.906 116 A HA 0.503 4.822 4.320 -0.001 0.000 0.289 116 A C 1.416 178.518 177.584 -0.803 0.000 1.675 116 A CA -0.053 51.286 52.037 -1.163 0.000 1.372 116 A CB -0.195 18.446 19.000 -0.598 0.000 1.091 116 A HN 0.566 nan 8.150 nan 0.000 0.579 117 V N 3.732 123.013 119.914 -1.054 0.000 2.250 117 V HA -0.222 3.898 4.120 -0.001 0.000 0.250 117 V C -0.007 175.972 176.094 -0.193 0.000 1.060 117 V CA 2.789 64.855 62.300 -0.390 0.000 1.030 117 V CB -1.329 30.326 31.823 -0.281 0.000 0.643 117 V HN 0.694 nan 8.190 nan 0.000 0.445 118 P HA -0.094 nan 4.420 nan 0.000 0.218 118 P C 1.871 179.139 177.300 -0.055 0.000 1.148 118 P CA 1.279 64.339 63.100 -0.066 0.000 0.822 118 P CB -0.128 31.581 31.700 0.015 0.000 0.784 119 V N -1.124 118.700 119.914 -0.151 0.000 2.343 119 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 119 V C 2.331 178.208 176.094 -0.362 0.000 1.051 119 V CA 1.787 63.918 62.300 -0.282 0.000 1.036 119 V CB -1.412 30.117 31.823 -0.490 0.000 0.654 119 V HN -0.051 nan 8.190 nan 0.000 0.451 120 F N -0.093 119.741 119.950 -0.192 0.000 2.456 120 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 120 F C 2.517 178.361 175.800 0.074 0.000 1.104 120 F CA 0.928 58.855 58.000 -0.121 0.000 1.435 120 F CB -0.324 38.576 39.000 -0.165 0.000 1.078 120 F HN 0.134 nan 8.300 nan 0.000 0.546 121 Q N -0.324 119.651 119.800 0.291 0.000 2.084 121 Q HA -0.273 4.066 4.340 -0.001 0.000 0.202 121 Q C 2.118 178.221 176.000 0.171 0.000 0.978 121 Q CA 1.655 57.637 55.803 0.299 0.000 0.844 121 Q CB -0.270 28.559 28.738 0.151 0.000 0.898 121 Q HN 0.296 nan 8.270 nan 0.000 0.426 122 Q N 0.964 120.810 119.800 0.076 0.000 2.119 122 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 122 Q C 1.722 177.745 176.000 0.039 0.000 0.972 122 Q CA 1.262 57.097 55.803 0.055 0.000 0.847 122 Q CB -0.131 28.632 28.738 0.041 0.000 0.903 122 Q HN 0.400 nan 8.270 nan 0.000 0.433 123 I N 0.186 120.737 120.570 -0.032 0.000 2.163 123 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 123 I C 2.201 178.346 176.117 0.046 0.000 1.085 123 I CA 1.170 62.442 61.300 -0.046 0.000 1.347 123 I CB -0.514 37.352 38.000 -0.224 0.000 1.044 123 I HN 0.305 nan 8.210 nan 0.000 0.408 124 A N 0.765 123.657 122.820 0.121 0.000 1.902 124 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 124 A C 2.371 180.074 177.584 0.198 0.000 1.181 124 A CA 1.532 53.696 52.037 0.212 0.000 0.623 124 A CB -0.583 18.646 19.000 0.382 0.000 0.818 124 A HN 0.322 nan 8.150 nan 0.000 0.443 125 R N -0.267 120.334 120.500 0.167 0.000 2.091 125 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 125 R C 2.102 178.458 176.300 0.095 0.000 1.136 125 R CA 1.728 57.905 56.100 0.128 0.000 0.959 125 R CB -0.346 30.016 30.300 0.102 0.000 0.856 125 R HN 0.687 nan 8.270 nan 0.000 0.437 126 E N 0.073 120.319 120.200 0.077 0.000 2.107 126 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 126 E C 2.068 178.703 176.600 0.057 0.000 0.982 126 E CA 1.021 57.455 56.400 0.057 0.000 0.809 126 E CB 0.077 29.803 29.700 0.044 0.000 0.756 126 E HN 0.096 nan 8.360 nan 0.000 0.459 127 V N 0.576 120.530 119.914 0.066 0.000 2.295 127 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 127 V C 1.191 177.334 176.094 0.081 0.000 1.049 127 V CA 1.432 63.772 62.300 0.067 0.000 1.024 127 V CB -1.093 30.772 31.823 0.070 0.000 0.648 127 V HN 0.536 nan 8.190 nan 0.000 0.447 128 G N -0.647 108.213 108.800 0.099 0.000 2.733 128 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.686 128 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.686 128 G C 0.364 175.311 174.900 0.079 0.000 1.373 128 G CA 0.227 45.380 45.100 0.087 0.000 0.838 128 G HN 0.354 nan 8.290 nan 0.000 0.588 129 E N -0.588 119.645 120.200 0.054 0.000 2.085 129 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 129 E C 2.621 179.219 176.600 -0.004 0.000 0.994 129 E CA 1.978 58.386 56.400 0.012 0.000 0.801 129 E CB -0.111 29.587 29.700 -0.003 0.000 0.743 129 E HN 0.496 nan 8.360 nan 0.000 0.453 130 V N 1.059 120.976 119.914 0.006 0.000 2.295 130 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 130 V C 2.479 178.574 176.094 0.001 0.000 1.049 130 V CA 2.103 64.399 62.300 -0.006 0.000 1.024 130 V CB -0.504 31.317 31.823 -0.003 0.000 0.648 130 V HN 0.261 nan 8.190 nan 0.000 0.447 131 R N -0.975 119.551 120.500 0.043 0.000 2.092 131 R HA -0.133 4.207 4.340 -0.001 0.000 0.231 131 R C 2.257 178.650 176.300 0.155 0.000 1.119 131 R CA 1.667 57.830 56.100 0.105 0.000 0.970 131 R CB -0.422 29.979 30.300 0.167 0.000 0.864 131 R HN 0.382 nan 8.270 nan 0.000 0.440 132 M N 1.038 120.700 119.600 0.103 0.000 2.080 132 M HA -0.213 4.267 4.480 -0.001 0.000 0.260 132 M C 2.184 178.491 176.300 0.011 0.000 1.068 132 M CA 1.781 57.134 55.300 0.089 0.000 1.109 132 M CB -0.200 32.442 32.600 0.071 0.000 1.342 132 M HN -0.083 nan 8.290 nan 0.000 0.405 133 Q N 0.202 119.975 119.800 -0.045 0.000 2.084 133 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 133 Q C 2.060 178.007 176.000 -0.087 0.000 0.978 133 Q CA 2.331 58.088 55.803 -0.078 0.000 0.844 133 Q CB -0.355 28.336 28.738 -0.079 0.000 0.898 133 Q HN 0.621 nan 8.270 nan 0.000 0.426 134 K N -1.248 119.084 120.400 -0.113 0.000 2.026 134 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 134 K C 1.805 178.202 176.600 -0.338 0.000 1.048 134 K CA 1.577 57.730 56.287 -0.224 0.000 0.929 134 K CB -0.291 32.032 32.500 -0.295 0.000 0.713 134 K HN 0.307 nan 8.250 nan 0.000 0.439 135 Y N 0.962 121.101 120.300 -0.268 0.000 2.263 135 Y HA -0.081 4.469 4.550 -0.001 0.000 0.292 135 Y C 2.031 177.528 175.900 -0.670 0.000 1.130 135 Y CA 0.901 58.661 58.100 -0.566 0.000 1.179 135 Y CB 0.053 38.140 38.460 -0.621 0.000 0.998 135 Y HN 0.004 nan 8.280 nan 0.000 0.532 136 L N 0.032 121.148 121.223 -0.179 0.000 2.201 136 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 136 L C 2.454 179.350 176.870 0.044 0.000 1.105 136 L CA 1.330 56.159 54.840 -0.019 0.000 0.775 136 L CB -0.426 41.680 42.059 0.078 0.000 0.913 136 L HN 0.192 nan 8.230 nan 0.000 0.440 137 K N 0.931 121.310 120.400 -0.034 0.000 2.025 137 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 137 K C 2.093 178.704 176.600 0.018 0.000 1.049 137 K CA 1.219 57.503 56.287 -0.005 0.000 0.933 137 K CB 0.125 32.597 32.500 -0.046 0.000 0.714 137 K HN 0.189 nan 8.250 nan 0.000 0.438 138 K N -0.150 120.216 120.400 -0.057 0.000 2.063 138 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 138 K C 1.855 178.632 176.600 0.294 0.000 1.048 138 K CA 1.617 57.926 56.287 0.037 0.000 0.928 138 K CB -0.153 32.311 32.500 -0.060 0.000 0.713 138 K HN 0.237 nan 8.250 nan 0.000 0.442 139 F N 0.905 120.960 119.950 0.175 0.000 2.811 139 F HA 0.022 4.548 4.527 -0.002 0.000 0.301 139 F C 0.468 176.418 175.800 0.249 0.000 1.151 139 F CA -0.466 57.695 58.000 0.267 0.000 1.412 139 F CB 0.085 39.301 39.000 0.360 0.000 1.113 139 F HN -0.134 nan 8.300 nan 0.000 0.579 140 S N 0.108 116.005 115.700 0.329 0.000 3.628 140 S HA -0.302 4.167 4.470 -0.001 0.000 0.373 140 S C -0.340 174.387 174.600 0.213 0.000 0.968 140 S CA 0.097 58.424 58.200 0.212 0.000 1.215 140 S CB -2.122 61.171 63.200 0.155 0.000 0.912 140 S HN 0.475 nan 8.310 nan 0.000 0.495 141 Y N 2.154 122.528 120.300 0.123 0.000 2.650 141 Y HA 0.443 4.993 4.550 -0.001 0.000 0.343 141 Y C 1.205 177.140 175.900 0.058 0.000 1.078 141 Y CA 1.063 59.199 58.100 0.060 0.000 1.356 141 Y CB -0.243 38.258 38.460 0.069 0.000 1.204 141 Y HN 0.680 nan 8.280 nan 0.000 0.508 142 G N 4.362 113.082 108.800 -0.132 0.000 2.566 142 G HA2 -0.466 3.493 3.960 -0.001 0.000 0.280 142 G HA3 -0.466 3.493 3.960 -0.001 0.000 0.280 142 G C 0.811 175.731 174.900 0.032 0.000 1.225 142 G CA 0.507 45.565 45.100 -0.069 0.000 0.966 142 G HN 0.856 nan 8.290 nan 0.000 0.560 143 N N 1.114 119.845 118.700 0.051 0.000 2.521 143 N HA -0.005 4.734 4.740 -0.001 0.000 0.188 143 N C 1.205 176.748 175.510 0.056 0.000 1.146 143 N CA 1.510 54.587 53.050 0.046 0.000 0.893 143 N CB -0.220 38.288 38.487 0.035 0.000 0.975 143 N HN 1.046 nan 8.380 nan 0.000 0.451 144 Q N -1.449 118.410 119.800 0.098 0.000 2.480 144 Q HA -0.219 4.121 4.340 -0.001 0.000 0.265 144 Q C -0.935 175.068 176.000 0.005 0.000 1.072 144 Q CA 0.700 56.550 55.803 0.078 0.000 1.018 144 Q CB -2.005 26.767 28.738 0.056 0.000 1.433 144 Q HN 0.451 nan 8.270 nan 0.000 0.513 145 N N 1.276 119.983 118.700 0.010 0.000 2.485 145 N HA 0.264 5.004 4.740 -0.001 0.000 0.243 145 N C 0.214 175.674 175.510 -0.084 0.000 0.987 145 N CA -0.366 52.666 53.050 -0.029 0.000 0.940 145 N CB 0.578 39.069 38.487 0.006 0.000 1.122 145 N HN 0.444 nan 8.380 nan 0.000 0.509 146 I N 0.725 121.156 120.570 -0.231 0.000 3.891 146 I HA 0.269 4.439 4.170 -0.001 0.000 0.331 146 I C 0.477 176.457 176.117 -0.228 0.000 1.406 146 I CA -0.609 60.372 61.300 -0.531 0.000 1.139 146 I CB -0.204 37.149 38.000 -1.078 0.000 1.056 146 I HN 0.233 nan 8.210 nan 0.000 0.399 147 S N 0.681 116.337 115.700 -0.073 0.000 2.584 147 S HA 0.586 5.055 4.470 -0.001 0.000 0.270 147 S C 1.078 175.711 174.600 0.056 0.000 1.346 147 S CA 0.370 58.565 58.200 -0.009 0.000 1.018 147 S CB 1.184 64.379 63.200 -0.008 0.000 0.899 147 S HN 0.934 nan 8.310 nan 0.000 0.542 148 G N -0.115 108.716 108.800 0.053 0.000 2.205 148 G HA2 0.412 4.371 3.960 -0.001 0.000 0.180 148 G HA3 0.412 4.371 3.960 -0.001 0.000 0.180 148 G C 0.780 175.711 174.900 0.053 0.000 1.004 148 G CA -0.021 45.110 45.100 0.051 0.000 0.670 148 G HN 2.503 nan 8.290 nan 0.000 0.496 149 G N -1.213 107.637 108.800 0.083 0.000 3.069 149 G HA2 0.222 4.181 3.960 -0.001 0.000 0.686 149 G HA3 0.222 4.181 3.960 -0.001 0.000 0.686 149 G C 0.420 175.440 174.900 0.200 0.000 1.161 149 G CA -0.047 45.105 45.100 0.087 0.000 0.804 149 G HN 1.337 nan 8.290 nan 0.000 0.608 150 I N 0.773 121.472 120.570 0.215 0.000 2.567 150 I HA 0.008 4.177 4.170 -0.001 0.000 0.257 150 I C 1.978 178.356 176.117 0.434 0.000 1.184 150 I CA 2.268 63.792 61.300 0.374 0.000 1.451 150 I CB 0.042 38.185 38.000 0.238 0.000 1.089 150 I HN 0.616 nan 8.210 nan 0.000 0.441 151 D N -0.377 120.129 120.400 0.177 0.000 2.368 151 D HA -0.011 4.629 4.640 -0.001 0.000 0.218 151 D C 1.107 177.135 176.300 -0.453 0.000 1.112 151 D CA 0.154 54.176 54.000 0.036 0.000 0.834 151 D CB -0.329 40.502 40.800 0.053 0.000 0.953 151 D HN 0.570 nan 8.370 nan 0.000 0.505 152 K N -0.087 120.018 120.400 -0.492 0.000 2.603 152 K HA 0.092 4.411 4.320 -0.001 0.000 0.202 152 K C 0.763 176.993 176.600 -0.615 0.000 1.279 152 K CA -0.439 55.406 56.287 -0.737 0.000 1.056 152 K CB -0.947 31.323 32.500 -0.383 0.000 1.062 152 K HN 0.092 nan 8.250 nan 0.000 0.606 153 F N 0.971 120.747 119.950 -0.291 0.000 2.216 153 F HA 0.035 4.561 4.527 -0.001 0.000 0.300 153 F C 1.708 177.446 175.800 -0.104 0.000 1.085 153 F CA 0.451 58.379 58.000 -0.121 0.000 1.326 153 F CB -0.670 38.319 39.000 -0.018 0.000 1.027 153 F HN 0.198 nan 8.300 nan 0.000 0.497 154 W N 0.457 121.339 121.300 -0.696 0.000 3.139 154 W HA 0.372 5.031 4.660 -0.002 0.000 0.260 154 W C 0.876 177.279 176.519 -0.192 0.000 1.312 154 W CA 0.014 57.079 57.345 -0.468 0.000 1.606 154 W CB -0.635 28.314 29.460 -0.851 0.000 1.118 154 W HN 0.038 nan 8.180 nan 0.000 0.675 155 L N 0.600 121.454 121.223 -0.616 0.000 2.349 155 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 155 L C 1.602 178.345 176.870 -0.213 0.000 1.064 155 L CA 0.971 55.552 54.840 -0.432 0.000 0.821 155 L CB -0.119 41.542 42.059 -0.663 0.000 1.027 155 L HN -0.045 nan 8.230 nan 0.000 0.476 156 E N -0.695 119.376 120.200 -0.215 0.000 2.743 156 E HA 0.202 4.551 4.350 -0.001 0.000 0.222 156 E C 0.733 177.300 176.600 -0.055 0.000 0.959 156 E CA 0.054 56.389 56.400 -0.108 0.000 1.198 156 E CB 0.871 30.503 29.700 -0.114 0.000 1.100 156 E HN 0.288 nan 8.360 nan 0.000 0.518 157 G N 0.870 109.646 108.800 -0.040 0.000 2.714 157 G HA2 0.047 4.006 3.960 -0.001 0.000 0.197 157 G HA3 0.047 4.006 3.960 -0.001 0.000 0.197 157 G C 0.627 175.563 174.900 0.060 0.000 1.449 157 G CA -0.124 44.994 45.100 0.030 0.000 1.065 157 G HN -0.102 nan 8.290 nan 0.000 0.575 158 Q N -0.961 118.890 119.800 0.085 0.000 2.319 158 Q HA 0.220 4.559 4.340 -0.001 0.000 0.202 158 Q C 0.365 176.422 176.000 0.094 0.000 0.896 158 Q CA -0.471 55.373 55.803 0.070 0.000 0.942 158 Q CB 0.210 28.974 28.738 0.043 0.000 1.083 158 Q HN 0.251 nan 8.270 nan 0.000 0.510 159 L N 2.113 123.427 121.223 0.151 0.000 2.416 159 L HA 0.195 4.535 4.340 -0.001 0.000 0.272 159 L C -0.488 176.489 176.870 0.178 0.000 1.161 159 L CA 0.544 55.493 54.840 0.182 0.000 0.845 159 L CB 0.405 42.634 42.059 0.285 0.000 1.119 159 L HN -0.100 nan 8.230 nan 0.000 0.464 160 R N 6.118 126.712 120.500 0.157 0.000 2.651 160 R HA 0.607 4.947 4.340 -0.001 0.000 0.278 160 R C -1.441 174.930 176.300 0.117 0.000 1.010 160 R CA -0.661 55.529 56.100 0.149 0.000 0.896 160 R CB 1.917 32.261 30.300 0.073 0.000 1.211 160 R HN 0.792 nan 8.270 nan 0.000 0.456 161 I N 0.536 121.202 120.570 0.160 0.000 2.827 161 I HA 0.330 4.500 4.170 -0.001 0.000 0.298 161 I C -0.209 176.073 176.117 0.275 0.000 1.235 161 I CA -0.376 60.956 61.300 0.054 0.000 1.021 161 I CB 2.378 40.222 38.000 -0.260 0.000 1.259 161 I HN 0.813 nan 8.210 nan 0.000 0.427 162 S N 4.996 120.815 115.700 0.198 0.000 2.693 162 S HA 0.609 5.078 4.470 -0.001 0.000 0.276 162 S C 1.024 175.862 174.600 0.397 0.000 1.192 162 S CA 0.047 58.438 58.200 0.317 0.000 0.994 162 S CB 1.731 65.027 63.200 0.161 0.000 1.012 162 S HN 0.828 nan 8.310 nan 0.000 0.550 163 A N 0.885 123.954 122.820 0.415 0.000 1.902 163 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 163 A C 2.148 179.866 177.584 0.224 0.000 1.181 163 A CA 1.625 53.903 52.037 0.401 0.000 0.623 163 A CB -1.389 17.784 19.000 0.288 0.000 0.818 163 A HN 0.794 nan 8.150 nan 0.000 0.443 164 V N 1.107 121.112 119.914 0.152 0.000 2.343 164 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 164 V C 2.518 178.648 176.094 0.059 0.000 1.051 164 V CA 2.218 64.571 62.300 0.089 0.000 1.036 164 V CB -0.930 30.932 31.823 0.065 0.000 0.654 164 V HN 0.697 nan 8.190 nan 0.000 0.451 165 N N -0.273 118.458 118.700 0.052 0.000 2.188 165 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 165 N C 1.926 177.433 175.510 -0.005 0.000 1.018 165 N CA 1.256 54.306 53.050 -0.001 0.000 0.858 165 N CB -0.130 38.325 38.487 -0.054 0.000 0.989 165 N HN 0.487 nan 8.380 nan 0.000 0.426 166 Q N 0.141 119.947 119.800 0.010 0.000 2.061 166 Q HA -0.089 4.251 4.340 -0.001 0.000 0.204 166 Q C 2.111 178.166 176.000 0.091 0.000 0.984 166 Q CA 1.190 57.012 55.803 0.032 0.000 0.846 166 Q CB -0.401 28.354 28.738 0.028 0.000 0.902 166 Q HN 0.257 nan 8.270 nan 0.000 0.421 167 V N 1.426 121.377 119.914 0.062 0.000 2.407 167 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 167 V C 2.068 178.089 176.094 -0.122 0.000 1.055 167 V CA 1.801 64.102 62.300 0.002 0.000 1.049 167 V CB -0.497 31.345 31.823 0.032 0.000 0.662 167 V HN 0.372 nan 8.190 nan 0.000 0.455 168 E N -0.479 119.680 120.200 -0.069 0.000 2.051 168 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 168 E C 2.031 178.578 176.600 -0.089 0.000 0.991 168 E CA 1.748 58.085 56.400 -0.105 0.000 0.799 168 E CB -0.286 29.393 29.700 -0.035 0.000 0.748 168 E HN 0.657 nan 8.360 nan 0.000 0.449 169 F N 1.356 121.228 119.950 -0.131 0.000 2.102 169 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 169 F C 1.920 177.632 175.800 -0.146 0.000 1.105 169 F CA 1.234 59.169 58.000 -0.108 0.000 1.239 169 F CB 0.005 38.985 39.000 -0.034 0.000 0.991 169 F HN -0.088 nan 8.300 nan 0.000 0.474 170 L N 0.239 121.359 121.223 -0.171 0.000 2.093 170 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 170 L C 2.513 179.113 176.870 -0.451 0.000 1.085 170 L CA 1.768 56.489 54.840 -0.197 0.000 0.755 170 L CB -0.860 41.293 42.059 0.157 0.000 0.904 170 L HN 0.282 nan 8.230 nan 0.000 0.435 171 E N 0.100 119.905 120.200 -0.658 0.000 2.077 171 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 171 E C 2.205 178.497 176.600 -0.514 0.000 0.989 171 E CA 1.539 57.368 56.400 -0.952 0.000 0.800 171 E CB 0.116 29.149 29.700 -1.112 0.000 0.746 171 E HN 0.386 nan 8.360 nan 0.000 0.452 172 S N 0.944 116.385 115.700 -0.432 0.000 2.359 172 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 172 S C 1.870 176.233 174.600 -0.395 0.000 1.035 172 S CA 1.251 59.239 58.200 -0.353 0.000 1.018 172 S CB -0.419 62.597 63.200 -0.308 0.000 0.876 172 S HN 0.297 nan 8.310 nan 0.000 0.448 173 L N 0.843 121.749 121.223 -0.528 0.000 2.017 173 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 173 L C 2.046 178.688 176.870 -0.380 0.000 1.073 173 L CA 1.803 56.367 54.840 -0.460 0.000 0.745 173 L CB -1.075 40.695 42.059 -0.482 0.000 0.894 173 L HN 0.366 nan 8.230 nan 0.000 0.432 174 Y N -0.025 119.860 120.300 -0.692 0.000 2.151 174 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 174 Y C 1.997 177.652 175.900 -0.409 0.000 1.166 174 Y CA 2.076 59.716 58.100 -0.766 0.000 1.163 174 Y CB -0.277 37.599 38.460 -0.973 0.000 0.974 174 Y HN 0.237 nan 8.280 nan 0.000 0.511 175 L N 0.628 121.653 121.223 -0.329 0.000 2.591 175 L HA -0.019 4.321 4.340 -0.001 0.000 0.228 175 L C 0.297 177.019 176.870 -0.247 0.000 1.133 175 L CA 0.496 55.164 54.840 -0.286 0.000 0.880 175 L CB -0.430 41.533 42.059 -0.160 0.000 1.033 175 L HN 0.290 nan 8.230 nan 0.000 0.450 176 N N 0.342 118.890 118.700 -0.254 0.000 2.741 176 N HA -0.217 4.522 4.740 -0.001 0.000 0.250 176 N C 0.636 176.057 175.510 -0.147 0.000 1.115 176 N CA 0.921 53.858 53.050 -0.188 0.000 0.724 176 N CB -1.075 37.318 38.487 -0.158 0.000 1.090 176 N HN 0.473 nan 8.380 nan 0.000 0.558 177 K N 0.134 120.435 120.400 -0.165 0.000 2.404 177 K HA 0.219 4.538 4.320 -0.001 0.000 0.194 177 K C 0.946 177.489 176.600 -0.095 0.000 1.023 177 K CA 0.055 56.271 56.287 -0.118 0.000 1.094 177 K CB 0.441 32.869 32.500 -0.120 0.000 0.841 177 K HN 0.212 nan 8.250 nan 0.000 0.523 178 L N 1.165 122.302 121.223 -0.145 0.000 2.473 178 L HA 0.015 4.355 4.340 -0.001 0.000 0.268 178 L C 0.508 177.421 176.870 0.072 0.000 1.215 178 L CA -0.056 54.731 54.840 -0.089 0.000 0.823 178 L CB 0.721 42.584 42.059 -0.327 0.000 1.099 178 L HN -0.052 nan 8.230 nan 0.000 0.483 179 S N 1.871 117.727 115.700 0.260 0.000 4.120 179 S HA 0.471 4.940 4.470 -0.001 0.000 0.215 179 S C 0.040 174.848 174.600 0.347 0.000 1.347 179 S CA -0.311 58.047 58.200 0.262 0.000 0.889 179 S CB -0.524 62.820 63.200 0.241 0.000 1.585 179 S HN 0.620 nan 8.310 nan 0.000 0.447 180 A N 1.574 124.524 122.820 0.216 0.000 2.610 180 A HA 0.755 5.074 4.320 -0.001 0.000 0.291 180 A C 0.041 177.673 177.584 0.080 0.000 1.086 180 A CA -0.930 51.218 52.037 0.184 0.000 0.677 180 A CB 0.520 19.632 19.000 0.187 0.000 1.278 180 A HN 0.556 nan 8.150 nan 0.000 0.414 181 S N 0.321 116.056 115.700 0.058 0.000 2.573 181 S HA 0.153 4.622 4.470 -0.001 0.000 0.277 181 S C 0.968 175.566 174.600 -0.004 0.000 1.346 181 S CA 0.642 58.855 58.200 0.022 0.000 1.034 181 S CB 0.814 64.024 63.200 0.017 0.000 0.879 181 S HN 0.944 nan 8.310 nan 0.000 0.528 182 K N 1.539 121.928 120.400 -0.018 0.000 2.097 182 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 182 K C 1.985 178.564 176.600 -0.034 0.000 1.049 182 K CA 1.789 58.052 56.287 -0.039 0.000 0.933 182 K CB -0.256 32.217 32.500 -0.045 0.000 0.717 182 K HN 0.822 nan 8.250 nan 0.000 0.442 183 E N 0.202 120.388 120.200 -0.023 0.000 2.058 183 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 183 E C 1.830 178.416 176.600 -0.022 0.000 0.997 183 E CA 1.322 57.708 56.400 -0.022 0.000 0.801 183 E CB -0.072 29.617 29.700 -0.019 0.000 0.746 183 E HN 0.354 nan 8.360 nan 0.000 0.450 184 N N 0.694 119.384 118.700 -0.017 0.000 2.244 184 N HA -0.128 4.611 4.740 -0.001 0.000 0.183 184 N C 1.734 177.232 175.510 -0.020 0.000 1.016 184 N CA 0.877 53.918 53.050 -0.015 0.000 0.866 184 N CB -0.107 38.376 38.487 -0.007 0.000 0.980 184 N HN 0.272 nan 8.380 nan 0.000 0.430 185 Q N 0.374 120.153 119.800 -0.035 0.000 2.084 185 Q HA -0.004 4.335 4.340 -0.001 0.000 0.202 185 Q C 2.126 178.110 176.000 -0.026 0.000 0.978 185 Q CA 0.857 56.627 55.803 -0.056 0.000 0.844 185 Q CB -0.117 28.563 28.738 -0.097 0.000 0.898 185 Q HN 0.341 nan 8.270 nan 0.000 0.426 186 L N 0.221 121.430 121.223 -0.023 0.000 2.046 186 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 186 L C 2.298 179.182 176.870 0.024 0.000 1.077 186 L CA 0.916 55.756 54.840 0.001 0.000 0.747 186 L CB -0.360 41.692 42.059 -0.012 0.000 0.896 186 L HN 0.248 nan 8.230 nan 0.000 0.432 187 I N -0.889 119.684 120.570 0.005 0.000 2.163 187 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 187 I C 2.406 178.543 176.117 0.033 0.000 1.085 187 I CA 1.230 62.534 61.300 0.006 0.000 1.347 187 I CB -0.275 37.714 38.000 -0.017 0.000 1.044 187 I HN 0.010 nan 8.210 nan 0.000 0.408 188 V N 0.650 120.583 119.914 0.032 0.000 2.427 188 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 188 V C 2.387 178.529 176.094 0.081 0.000 1.051 188 V CA 1.687 64.014 62.300 0.045 0.000 1.048 188 V CB -0.686 31.149 31.823 0.021 0.000 0.666 188 V HN 0.374 nan 8.190 nan 0.000 0.456 189 K N -0.086 120.383 120.400 0.115 0.000 2.057 189 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 189 K C 2.245 179.005 176.600 0.266 0.000 1.049 189 K CA 1.773 58.196 56.287 0.226 0.000 0.931 189 K CB -0.177 32.461 32.500 0.229 0.000 0.714 189 K HN 0.511 nan 8.250 nan 0.000 0.440 190 E N 0.496 120.794 120.200 0.164 0.000 2.153 190 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 190 E C 1.767 178.396 176.600 0.048 0.000 0.988 190 E CA 0.793 57.255 56.400 0.104 0.000 0.811 190 E CB 0.019 29.764 29.700 0.074 0.000 0.746 190 E HN 0.321 nan 8.360 nan 0.000 0.466 191 A N 0.477 123.332 122.820 0.059 0.000 2.067 191 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 191 A C 1.911 179.504 177.584 0.014 0.000 1.158 191 A CA 0.735 52.799 52.037 0.044 0.000 0.661 191 A CB -0.236 18.800 19.000 0.060 0.000 0.801 191 A HN 0.275 nan 8.150 nan 0.000 0.452 192 L N -0.162 121.066 121.223 0.008 0.000 2.592 192 L HA 0.103 4.442 4.340 -0.001 0.000 0.227 192 L C 0.055 176.821 176.870 -0.172 0.000 1.127 192 L CA -0.398 54.412 54.840 -0.051 0.000 0.884 192 L CB 0.181 42.206 42.059 -0.057 0.000 1.065 192 L HN 0.027 nan 8.230 nan 0.000 0.457 193 V N 1.016 120.777 119.914 -0.256 0.000 2.540 193 V HA -0.058 4.061 4.120 -0.001 0.000 0.297 193 V C 1.419 177.405 176.094 -0.179 0.000 1.024 193 V CA 1.283 63.342 62.300 -0.402 0.000 1.105 193 V CB 0.889 32.508 31.823 -0.341 0.000 0.938 193 V HN 0.507 nan 8.190 nan 0.000 0.482 194 T N 0.529 114.998 114.554 -0.141 0.000 2.969 194 T HA 0.288 4.638 4.350 -0.001 0.000 0.258 194 T C 0.238 174.945 174.700 0.011 0.000 0.962 194 T CA -0.116 61.973 62.100 -0.018 0.000 0.903 194 T CB 0.425 69.337 68.868 0.073 0.000 1.177 194 T HN 0.597 nan 8.240 nan 0.000 0.511 195 E N 0.240 120.435 120.200 -0.007 0.000 2.290 195 E HA 0.655 5.004 4.350 -0.001 0.000 0.274 195 E C -1.925 174.694 176.600 0.031 0.000 0.889 195 E CA -0.907 55.524 56.400 0.051 0.000 0.760 195 E CB 2.109 31.892 29.700 0.139 0.000 1.206 195 E HN 0.404 nan 8.360 nan 0.000 0.419 196 A N 2.515 125.369 122.820 0.057 0.000 2.398 196 A HA 0.912 5.232 4.320 -0.001 0.000 0.301 196 A C -1.359 176.279 177.584 0.089 0.000 1.041 196 A CA 0.031 52.101 52.037 0.054 0.000 0.711 196 A CB 1.674 20.683 19.000 0.015 0.000 1.240 196 A HN 0.652 nan 8.150 nan 0.000 0.420 197 A N 2.613 125.504 122.820 0.119 0.000 2.602 197 A HA 0.868 5.187 4.320 -0.001 0.000 0.290 197 A C -2.467 175.179 177.584 0.104 0.000 1.114 197 A CA -1.215 50.886 52.037 0.107 0.000 0.683 197 A CB 0.248 19.322 19.000 0.124 0.000 1.281 197 A HN 0.424 nan 8.150 nan 0.000 0.416 198 P HA -0.091 nan 4.420 nan 0.000 0.216 198 P C 0.357 177.712 177.300 0.093 0.000 1.150 198 P CA 1.575 64.719 63.100 0.073 0.000 0.843 198 P CB 0.307 32.040 31.700 0.055 0.000 0.787 199 E N -3.162 117.111 120.200 0.121 0.000 2.995 199 E HA 0.208 4.557 4.350 -0.001 0.000 0.203 199 E C -0.874 175.866 176.600 0.233 0.000 0.980 199 E CA -0.260 56.225 56.400 0.141 0.000 1.172 199 E CB 0.293 30.062 29.700 0.114 0.000 1.088 199 E HN 0.227 nan 8.360 nan 0.000 0.463 200 Y N 0.657 120.993 120.300 0.059 0.000 2.399 200 Y HA 0.427 4.976 4.550 -0.001 0.000 0.327 200 Y C -2.017 173.921 175.900 0.064 0.000 1.111 200 Y CA -1.200 56.939 58.100 0.064 0.000 1.047 200 Y CB 1.328 39.814 38.460 0.042 0.000 1.259 200 Y HN 0.037 nan 8.280 nan 0.000 0.434 201 L N 6.641 127.727 121.223 -0.228 0.000 2.464 201 L HA 0.792 5.131 4.340 -0.001 0.000 0.266 201 L C -1.914 174.825 176.870 -0.217 0.000 0.965 201 L CA -0.665 54.102 54.840 -0.122 0.000 0.833 201 L CB 2.117 44.194 42.059 0.030 0.000 1.296 201 L HN 0.402 nan 8.230 nan 0.000 0.405 202 V N 4.132 123.924 119.914 -0.202 0.000 2.495 202 V HA 0.535 4.654 4.120 -0.001 0.000 0.298 202 V C -0.605 175.298 176.094 -0.320 0.000 1.031 202 V CA -0.621 61.568 62.300 -0.185 0.000 0.871 202 V CB 1.682 33.476 31.823 -0.049 0.000 0.988 202 V HN 0.669 nan 8.190 nan 0.000 0.432 203 H N 3.111 121.843 119.070 -0.563 0.000 2.481 203 H HA 0.715 5.270 4.556 -0.001 0.000 0.333 203 H C -0.211 174.732 175.328 -0.641 0.000 1.066 203 H CA -0.218 55.389 56.048 -0.736 0.000 1.209 203 H CB 2.159 31.016 29.762 -1.508 0.000 1.445 203 H HN 0.793 nan 8.280 nan 0.000 0.488 204 S N 2.889 118.439 115.700 -0.250 0.000 2.588 204 S HA 0.588 5.057 4.470 -0.001 0.000 0.269 204 S C -1.222 173.381 174.600 0.004 0.000 1.157 204 S CA -1.088 57.003 58.200 -0.182 0.000 0.824 204 S CB 3.329 66.529 63.200 0.001 0.000 1.126 204 S HN 0.519 nan 8.310 nan 0.000 0.464 205 K N 1.017 121.454 120.400 0.063 0.000 2.535 205 K HA 0.608 4.928 4.320 -0.001 0.000 0.251 205 K C -0.620 176.200 176.600 0.368 0.000 0.942 205 K CA -0.072 56.316 56.287 0.168 0.000 0.798 205 K CB 1.959 34.481 32.500 0.036 0.000 1.267 205 K HN 1.016 nan 8.250 nan 0.000 0.434 206 T N -0.206 114.582 114.554 0.390 0.000 2.902 206 T HA 0.849 5.198 4.350 -0.001 0.000 0.280 206 T C 0.328 175.230 174.700 0.335 0.000 0.992 206 T CA -0.589 61.766 62.100 0.425 0.000 1.015 206 T CB 1.586 70.624 68.868 0.283 0.000 1.044 206 T HN 0.598 nan 8.240 nan 0.000 0.520 207 G N 0.012 109.071 108.800 0.431 0.000 2.696 207 G HA2 0.605 4.564 3.960 -0.001 0.000 0.295 207 G HA3 0.605 4.564 3.960 -0.001 0.000 0.295 207 G C -2.126 173.108 174.900 0.555 0.000 1.398 207 G CA -0.784 44.582 45.100 0.443 0.000 0.920 207 G HN 0.731 nan 8.290 nan 0.000 0.492 208 F N 1.794 121.920 119.950 0.293 0.000 2.839 208 F HA 0.438 4.965 4.527 -0.001 0.000 0.344 208 F C 0.848 176.766 175.800 0.198 0.000 1.242 208 F CA -1.150 56.985 58.000 0.226 0.000 1.091 208 F CB 1.761 40.859 39.000 0.164 0.000 1.374 208 F HN 0.523 nan 8.300 nan 0.000 0.553 209 S N 3.118 118.841 115.700 0.039 0.000 2.496 209 S HA 0.601 5.070 4.470 -0.001 0.000 0.224 209 S C 0.874 175.238 174.600 -0.393 0.000 0.996 209 S CA 0.480 58.619 58.200 -0.102 0.000 0.927 209 S CB -0.360 62.871 63.200 0.053 0.000 0.774 209 S HN 1.960 nan 8.310 nan 0.000 0.524 210 G N 0.234 108.496 108.800 -0.897 0.000 2.343 210 G HA2 0.035 3.995 3.960 -0.001 0.000 0.465 210 G HA3 0.035 3.995 3.960 -0.001 0.000 0.465 210 G C 0.111 174.831 174.900 -0.300 0.000 1.282 210 G CA -0.172 44.453 45.100 -0.792 0.000 0.996 210 G HN 1.068 nan 8.290 nan 0.000 0.521 211 V N -1.103 118.770 119.914 -0.068 0.000 3.647 211 V HA 0.571 4.690 4.120 -0.001 0.000 0.279 211 V C 2.159 178.286 176.094 0.055 0.000 1.314 211 V CA 1.518 63.878 62.300 0.101 0.000 1.125 211 V CB -0.551 31.353 31.823 0.135 0.000 0.907 211 V HN 2.874 nan 8.190 nan 0.000 0.434 212 G N 1.958 110.765 108.800 0.012 0.000 2.684 212 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.332 212 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.332 212 G C 0.390 175.305 174.900 0.025 0.000 1.306 212 G CA 2.101 47.211 45.100 0.017 0.000 1.002 212 G HN 1.687 nan 8.290 nan 0.000 0.545 213 T N -3.952 110.621 114.554 0.030 0.000 2.838 213 T HA 0.690 5.039 4.350 -0.001 0.000 0.292 213 T C 0.888 175.607 174.700 0.033 0.000 1.113 213 T CA 0.496 62.613 62.100 0.028 0.000 1.008 213 T CB 1.984 70.865 68.868 0.022 0.000 1.259 213 T HN 0.548 nan 8.240 nan 0.000 0.520 214 E N 0.499 120.716 120.200 0.029 0.000 2.085 214 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 214 E C 2.047 178.664 176.600 0.029 0.000 0.994 214 E CA 1.678 58.095 56.400 0.029 0.000 0.801 214 E CB -0.151 29.563 29.700 0.023 0.000 0.743 214 E HN 0.627 nan 8.360 nan 0.000 0.453 215 S N 0.450 116.166 115.700 0.026 0.000 2.446 215 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 215 S C 0.455 175.074 174.600 0.031 0.000 1.016 215 S CA 0.394 58.609 58.200 0.026 0.000 0.943 215 S CB 0.080 63.293 63.200 0.021 0.000 0.786 215 S HN 0.178 nan 8.310 nan 0.000 0.508 216 N N 1.660 120.381 118.700 0.033 0.000 2.762 216 N HA 0.289 5.029 4.740 -0.001 0.000 0.252 216 N C -3.048 172.490 175.510 0.047 0.000 1.269 216 N CA -1.137 51.938 53.050 0.041 0.000 0.799 216 N CB 1.940 40.447 38.487 0.034 0.000 1.173 216 N HN 0.199 nan 8.380 nan 0.000 0.516 217 P HA 0.174 nan 4.420 nan 0.000 0.274 217 P C 0.503 177.845 177.300 0.071 0.000 1.256 217 P CA -0.105 63.031 63.100 0.060 0.000 0.795 217 P CB 0.823 32.557 31.700 0.057 0.000 1.038 218 G N -0.634 108.215 108.800 0.081 0.000 2.588 218 G HA2 0.443 4.402 3.960 -0.001 0.000 0.278 218 G HA3 0.443 4.402 3.960 -0.001 0.000 0.278 218 G C -0.919 174.039 174.900 0.097 0.000 1.307 218 G CA -0.423 44.730 45.100 0.088 0.000 1.016 218 G HN 0.490 nan 8.290 nan 0.000 0.503 219 V N -0.952 119.033 119.914 0.119 0.000 2.789 219 V HA 0.800 4.919 4.120 -0.001 0.000 0.311 219 V C -0.352 175.851 176.094 0.182 0.000 1.073 219 V CA -0.246 62.069 62.300 0.025 0.000 0.921 219 V CB 1.677 33.449 31.823 -0.086 0.000 1.009 219 V HN 1.327 nan 8.190 nan 0.000 0.426 220 A N 5.162 128.028 122.820 0.077 0.000 2.365 220 A HA 0.931 5.250 4.320 -0.001 0.000 0.318 220 A C -1.748 175.935 177.584 0.165 0.000 1.091 220 A CA -0.573 51.613 52.037 0.249 0.000 0.763 220 A CB 1.232 20.353 19.000 0.202 0.000 1.248 220 A HN 0.897 nan 8.150 nan 0.000 0.442 221 W N -0.136 121.357 121.300 0.322 0.000 2.950 221 W HA 0.659 5.318 4.660 -0.002 0.000 0.340 221 W C -1.138 175.703 176.519 0.537 0.000 1.139 221 W CA 0.007 57.591 57.345 0.398 0.000 1.188 221 W CB 1.841 31.490 29.460 0.314 0.000 1.426 221 W HN 0.725 nan 8.180 nan 0.000 0.531 222 W N 3.996 125.717 121.300 0.701 0.000 2.968 222 W HA 0.618 5.277 4.660 -0.002 0.000 0.337 222 W C -1.619 175.272 176.519 0.621 0.000 1.060 222 W CA -1.525 56.142 57.345 0.537 0.000 1.240 222 W CB 1.018 30.716 29.460 0.396 0.000 1.370 222 W HN 0.324 nan 8.180 nan 0.000 0.459 223 V N 4.239 124.233 119.914 0.134 0.000 2.962 223 V HA 1.089 5.208 4.120 -0.001 0.000 0.313 223 V C -0.152 175.439 176.094 -0.840 0.000 1.099 223 V CA -0.125 62.023 62.300 -0.253 0.000 0.971 223 V CB 1.284 33.093 31.823 -0.023 0.000 1.028 223 V HN 1.323 nan 8.190 nan 0.000 0.430 224 G N 1.641 109.643 108.800 -1.330 0.000 2.367 224 G HA2 0.495 4.455 3.960 -0.001 0.000 0.272 224 G HA3 0.495 4.455 3.960 -0.001 0.000 0.272 224 G C -1.865 172.585 174.900 -0.749 0.000 1.271 224 G CA -0.006 44.472 45.100 -1.036 0.000 0.893 224 G HN 2.278 nan 8.290 nan 0.000 0.485 225 W N -0.894 120.162 121.300 -0.406 0.000 3.213 225 W HA 0.770 5.429 4.660 -0.001 0.000 0.318 225 W C -1.474 175.033 176.519 -0.020 0.000 1.248 225 W CA -1.416 55.805 57.345 -0.207 0.000 1.187 225 W CB 1.290 30.511 29.460 -0.399 0.000 1.403 225 W HN 0.550 nan 8.180 nan 0.000 0.556 226 V N 2.236 122.273 119.914 0.206 0.000 2.540 226 V HA 0.387 4.507 4.120 -0.001 0.000 0.302 226 V C -0.576 175.553 176.094 0.059 0.000 1.035 226 V CA -0.971 61.356 62.300 0.046 0.000 0.873 226 V CB 1.511 33.339 31.823 0.008 0.000 0.992 226 V HN 0.628 nan 8.190 nan 0.000 0.428 227 E N 3.598 123.787 120.200 -0.018 0.000 2.113 227 E HA 0.447 4.797 4.350 -0.001 0.000 0.273 227 E C -0.682 175.906 176.600 -0.020 0.000 0.924 227 E CA -0.557 55.861 56.400 0.030 0.000 0.764 227 E CB 2.025 31.801 29.700 0.127 0.000 1.104 227 E HN 0.509 nan 8.360 nan 0.000 0.406 228 K N 4.126 124.601 120.400 0.125 0.000 2.413 228 K HA 0.168 4.487 4.320 -0.001 0.000 0.257 228 K C -0.270 176.446 176.600 0.193 0.000 0.946 228 K CA -0.153 56.277 56.287 0.238 0.000 0.823 228 K CB 0.869 33.590 32.500 0.369 0.000 1.109 228 K HN 0.604 nan 8.250 nan 0.000 0.427 229 E N 0.289 120.591 120.200 0.170 0.000 3.304 229 E HA -0.342 4.007 4.350 -0.001 0.000 0.365 229 E C 0.151 176.806 176.600 0.093 0.000 1.512 229 E CA 2.308 58.780 56.400 0.120 0.000 1.642 229 E CB -1.038 28.730 29.700 0.112 0.000 1.738 229 E HN 0.813 nan 8.360 nan 0.000 0.483 230 T N -1.032 113.564 114.554 0.071 0.000 3.186 230 T HA 0.342 4.691 4.350 -0.001 0.000 0.257 230 T C 0.023 174.730 174.700 0.012 0.000 1.029 230 T CA 0.285 62.412 62.100 0.046 0.000 0.916 230 T CB 0.396 69.286 68.868 0.036 0.000 1.041 230 T HN 0.226 nan 8.240 nan 0.000 0.562 231 E N 0.832 121.036 120.200 0.007 0.000 2.227 231 E HA 0.639 4.988 4.350 -0.001 0.000 0.268 231 E C -1.316 175.166 176.600 -0.196 0.000 0.990 231 E CA -1.026 55.303 56.400 -0.119 0.000 0.856 231 E CB 1.998 31.630 29.700 -0.112 0.000 1.159 231 E HN 0.105 nan 8.360 nan 0.000 0.401 232 V N 4.135 123.774 119.914 -0.458 0.000 2.709 232 V HA 0.570 4.689 4.120 -0.001 0.000 0.308 232 V C -1.810 173.771 176.094 -0.855 0.000 1.062 232 V CA -0.512 61.446 62.300 -0.570 0.000 0.901 232 V CB 1.100 32.462 31.823 -0.768 0.000 1.003 232 V HN 0.668 nan 8.190 nan 0.000 0.425 233 Y N 5.580 125.614 120.300 -0.443 0.000 2.361 233 Y HA 0.646 5.196 4.550 -0.001 0.000 0.337 233 Y C -0.436 175.245 175.900 -0.365 0.000 0.965 233 Y CA -0.734 57.200 58.100 -0.277 0.000 1.091 233 Y CB 1.820 40.263 38.460 -0.028 0.000 1.182 233 Y HN 0.561 nan 8.280 nan 0.000 0.450 234 F N 4.619 124.660 119.950 0.152 0.000 2.404 234 F HA 0.611 5.137 4.527 -0.002 0.000 0.339 234 F C -0.309 175.593 175.800 0.170 0.000 1.105 234 F CA -0.999 57.057 58.000 0.094 0.000 1.087 234 F CB 1.009 39.978 39.000 -0.051 0.000 1.143 234 F HN 0.355 nan 8.300 nan 0.000 0.491 235 F N 0.802 120.870 119.950 0.197 0.000 2.613 235 F HA 0.941 5.467 4.527 -0.001 0.000 0.310 235 F C -1.399 174.481 175.800 0.133 0.000 1.085 235 F CA -1.649 56.391 58.000 0.066 0.000 0.945 235 F CB 1.428 40.483 39.000 0.091 0.000 1.298 235 F HN 0.587 nan 8.300 nan 0.000 0.455 236 A N 2.813 125.842 122.820 0.349 0.000 2.459 236 A HA 0.736 5.055 4.320 -0.001 0.000 0.296 236 A C -2.408 175.581 177.584 0.675 0.000 1.039 236 A CA -0.496 51.822 52.037 0.469 0.000 0.698 236 A CB 1.050 20.270 19.000 0.366 0.000 1.261 236 A HN 1.047 nan 8.150 nan 0.000 0.405 237 F N 3.273 123.622 119.950 0.665 0.000 2.540 237 F HA 0.702 5.228 4.527 -0.002 0.000 0.317 237 F C -0.488 175.486 175.800 0.290 0.000 1.104 237 F CA -0.497 57.843 58.000 0.568 0.000 0.913 237 F CB 1.909 41.269 39.000 0.600 0.000 1.170 237 F HN 0.781 nan 8.300 nan 0.000 0.450 238 N N 5.396 123.640 118.700 -0.760 0.000 2.357 238 N HA 0.739 5.478 4.740 -0.001 0.000 0.284 238 N C -1.564 173.299 175.510 -1.077 0.000 1.236 238 N CA -0.897 51.561 53.050 -0.986 0.000 0.774 238 N CB 2.063 39.598 38.487 -1.587 0.000 1.534 238 N HN 0.755 nan 8.380 nan 0.000 0.478 239 M N -1.576 117.623 119.600 -0.668 0.000 2.520 239 M HA 0.580 5.060 4.480 -0.001 0.000 0.280 239 M C -1.953 174.190 176.300 -0.261 0.000 1.232 239 M CA -0.877 54.201 55.300 -0.371 0.000 0.892 239 M CB 2.075 34.646 32.600 -0.048 0.000 1.728 239 M HN 0.188 nan 8.290 nan 0.000 0.475 240 D N 2.316 122.618 120.400 -0.165 0.000 2.345 240 D HA 0.589 5.229 4.640 -0.001 0.000 0.247 240 D C -1.053 175.251 176.300 0.006 0.000 1.108 240 D CA 0.272 54.227 54.000 -0.075 0.000 0.894 240 D CB 1.900 42.685 40.800 -0.026 0.000 1.203 240 D HN 0.700 nan 8.370 nan 0.000 0.430 241 I N 1.145 121.748 120.570 0.056 0.000 2.571 241 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 241 I C -0.900 175.291 176.117 0.124 0.000 1.115 241 I CA -0.510 60.849 61.300 0.099 0.000 1.045 241 I CB 1.690 39.777 38.000 0.144 0.000 1.238 241 I HN 0.193 nan 8.210 nan 0.000 0.424 242 D N 3.998 124.453 120.400 0.092 0.000 2.500 242 D HA 0.163 4.802 4.640 -0.001 0.000 0.217 242 D C -0.419 175.931 176.300 0.083 0.000 1.159 242 D CA 0.014 54.066 54.000 0.087 0.000 0.828 242 D CB 0.175 41.010 40.800 0.058 0.000 1.039 242 D HN 0.343 nan 8.370 nan 0.000 0.512 243 N N 0.678 119.424 118.700 0.078 0.000 2.480 243 N HA 0.105 4.844 4.740 -0.001 0.000 0.289 243 N C 0.155 175.686 175.510 0.036 0.000 1.073 243 N CA -0.351 52.730 53.050 0.053 0.000 0.885 243 N CB 2.117 40.617 38.487 0.023 0.000 1.421 243 N HN -0.051 nan 8.380 nan 0.000 0.503 244 E N 1.470 121.704 120.200 0.057 0.000 2.267 244 E HA -0.171 4.178 4.350 -0.001 0.000 0.197 244 E C 1.009 177.552 176.600 -0.096 0.000 0.998 244 E CA 1.526 57.921 56.400 -0.008 0.000 0.830 244 E CB 0.238 29.983 29.700 0.075 0.000 0.751 244 E HN 0.717 nan 8.360 nan 0.000 0.491 245 S N 0.040 115.707 115.700 -0.056 0.000 2.442 245 S HA -0.084 4.386 4.470 -0.001 0.000 0.236 245 S C 1.532 176.075 174.600 -0.094 0.000 1.007 245 S CA 0.588 58.745 58.200 -0.071 0.000 0.965 245 S CB 0.013 63.186 63.200 -0.045 0.000 0.773 245 S HN 0.092 nan 8.310 nan 0.000 0.504 246 K N 0.588 120.931 120.400 -0.095 0.000 2.444 246 K HA 0.299 4.619 4.320 -0.001 0.000 0.193 246 K C 1.549 178.061 176.600 -0.146 0.000 1.024 246 K CA -0.076 56.153 56.287 -0.098 0.000 1.077 246 K CB -0.486 31.981 32.500 -0.055 0.000 0.833 246 K HN 0.321 nan 8.250 nan 0.000 0.517 247 L N 2.390 123.483 121.223 -0.217 0.000 2.043 247 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 247 L C -1.093 175.634 176.870 -0.237 0.000 1.075 247 L CA 2.026 56.689 54.840 -0.296 0.000 0.752 247 L CB -1.216 40.574 42.059 -0.448 0.000 0.891 247 L HN 0.060 nan 8.230 nan 0.000 0.432 248 P HA -0.165 nan 4.420 nan 0.000 0.221 248 P C 2.000 179.127 177.300 -0.289 0.000 1.145 248 P CA 1.227 64.178 63.100 -0.248 0.000 0.795 248 P CB -0.122 31.451 31.700 -0.212 0.000 0.775 249 L N -0.228 120.846 121.223 -0.248 0.000 2.261 249 L HA -0.165 4.174 4.340 -0.001 0.000 0.216 249 L C 2.705 179.316 176.870 -0.433 0.000 1.114 249 L CA 1.258 55.922 54.840 -0.293 0.000 0.777 249 L CB -0.816 41.133 42.059 -0.182 0.000 0.910 249 L HN 0.085 nan 8.230 nan 0.000 0.440 250 R N 0.442 120.756 120.500 -0.311 0.000 2.193 250 R HA -0.148 4.191 4.340 -0.001 0.000 0.229 250 R C 1.753 177.721 176.300 -0.552 0.000 1.110 250 R CA 1.173 57.076 56.100 -0.328 0.000 0.988 250 R CB -0.212 30.129 30.300 0.069 0.000 0.871 250 R HN 0.351 nan 8.270 nan 0.000 0.458 251 K N 0.654 120.674 120.400 -0.634 0.000 2.287 251 K HA 0.054 4.373 4.320 -0.001 0.000 0.199 251 K C 2.255 178.443 176.600 -0.688 0.000 1.061 251 K CA 0.940 56.676 56.287 -0.919 0.000 0.976 251 K CB 0.399 32.228 32.500 -1.118 0.000 0.898 251 K HN 0.267 nan 8.250 nan 0.000 0.492 252 S N 1.300 116.669 115.700 -0.552 0.000 2.387 252 S HA -0.048 4.422 4.470 -0.001 0.000 0.226 252 S C 2.077 176.384 174.600 -0.488 0.000 1.026 252 S CA 0.589 58.521 58.200 -0.446 0.000 0.972 252 S CB -0.440 62.554 63.200 -0.343 0.000 0.814 252 S HN 0.123 nan 8.310 nan 0.000 0.477 253 I N 2.599 122.797 120.570 -0.620 0.000 2.142 253 I HA -0.051 4.118 4.170 -0.001 0.000 0.240 253 I C -0.744 174.902 176.117 -0.784 0.000 1.078 253 I CA 0.987 61.870 61.300 -0.695 0.000 1.343 253 I CB -1.264 36.242 38.000 -0.824 0.000 1.046 253 I HN 0.251 nan 8.210 nan 0.000 0.405 254 P HA -0.126 nan 4.420 nan 0.000 0.215 254 P C 1.647 178.519 177.300 -0.714 0.000 1.153 254 P CA 1.614 64.044 63.100 -1.116 0.000 0.853 254 P CB -0.197 31.103 31.700 -0.666 0.000 0.788 255 T N -0.128 114.167 114.554 -0.433 0.000 2.708 255 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 255 T C 1.698 176.213 174.700 -0.309 0.000 1.037 255 T CA 1.405 63.333 62.100 -0.287 0.000 1.146 255 T CB -0.527 68.200 68.868 -0.236 0.000 0.865 255 T HN 0.227 nan 8.240 nan 0.000 0.435 256 K N 0.515 120.708 120.400 -0.344 0.000 2.063 256 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 256 K C 2.212 178.630 176.600 -0.304 0.000 1.048 256 K CA 1.181 57.297 56.287 -0.284 0.000 0.928 256 K CB -0.318 32.019 32.500 -0.271 0.000 0.713 256 K HN 0.343 nan 8.250 nan 0.000 0.442 257 I N 0.746 121.045 120.570 -0.452 0.000 2.202 257 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 257 I C 2.460 178.350 176.117 -0.378 0.000 1.091 257 I CA 1.284 62.273 61.300 -0.519 0.000 1.368 257 I CB -0.202 37.281 38.000 -0.863 0.000 1.058 257 I HN 0.198 nan 8.210 nan 0.000 0.410 258 M N 0.002 119.393 119.600 -0.349 0.000 2.117 258 M HA -0.226 4.254 4.480 -0.001 0.000 0.262 258 M C 2.164 178.367 176.300 -0.162 0.000 1.065 258 M CA 1.832 57.004 55.300 -0.214 0.000 1.114 258 M CB -0.457 32.018 32.600 -0.210 0.000 1.361 258 M HN 0.197 nan 8.290 nan 0.000 0.408 259 E N 0.051 120.155 120.200 -0.161 0.000 2.110 259 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 259 E C 2.030 178.579 176.600 -0.085 0.000 0.988 259 E CA 1.640 57.969 56.400 -0.118 0.000 0.804 259 E CB -0.120 29.506 29.700 -0.123 0.000 0.745 259 E HN 0.538 nan 8.360 nan 0.000 0.458 260 S N 0.817 116.467 115.700 -0.084 0.000 2.447 260 S HA -0.098 4.371 4.470 -0.001 0.000 0.233 260 S C 1.520 176.136 174.600 0.028 0.000 1.006 260 S CA 0.735 58.923 58.200 -0.021 0.000 0.957 260 S CB 0.052 63.251 63.200 -0.002 0.000 0.773 260 S HN 0.120 nan 8.310 nan 0.000 0.507 261 E N 0.703 120.911 120.200 0.014 0.000 2.463 261 E HA 0.232 4.581 4.350 -0.001 0.000 0.193 261 E C 1.271 177.872 176.600 0.002 0.000 1.041 261 E CA 0.476 56.910 56.400 0.056 0.000 0.879 261 E CB 0.132 29.883 29.700 0.087 0.000 0.997 261 E HN 0.713 nan 8.360 nan 0.000 0.478 262 G N 1.875 110.659 108.800 -0.027 0.000 2.159 262 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.256 262 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.256 262 G C 0.362 175.227 174.900 -0.058 0.000 0.977 262 G CA 0.028 45.111 45.100 -0.030 0.000 0.652 262 G HN 0.290 nan 8.290 nan 0.000 0.531 263 I N 1.103 121.603 120.570 -0.117 0.000 2.256 263 I HA 0.630 4.799 4.170 -0.001 0.000 0.294 263 I C 0.381 176.492 176.117 -0.011 0.000 1.127 263 I CA -0.219 61.008 61.300 -0.121 0.000 1.247 263 I CB 0.445 38.240 38.000 -0.341 0.000 1.460 263 I HN 0.246 nan 8.210 nan 0.000 0.511 264 I N 3.238 123.793 120.570 -0.026 0.000 2.908 264 I HA 0.549 4.718 4.170 -0.001 0.000 0.300 264 I C 0.319 176.034 176.117 -0.669 0.000 1.385 264 I CA -0.493 60.655 61.300 -0.253 0.000 1.004 264 I CB 1.940 39.832 38.000 -0.180 0.000 1.309 264 I HN 0.472 nan 8.210 nan 0.000 0.449 265 G N 0.000 108.091 108.800 -1.181 0.000 5.446 265 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 265 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 265 G CA 0.000 44.430 45.100 -1.116 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925