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 1uqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRLVVVSNRI APPDXXXXSA GGLAVGILGA LKAAGGLWFG WSGETGNEDQ DATA SEQUENCE PLKKVKKGNI TWASFNLSEQ DLDEYYNQFS NAVLWPAFHY RLDLVQFQRP DATA SEQUENCE AWDGYLRVNA LLADKLLPLL QDDDIIWIHD YHLLPFAHEL RKRGVNNRIG DATA SEQUENCE FFLHIPFPTP EIFNALPTYD TLLEQLCDYD LLGFQTENDR LAFLDCLSNL DATA SEQUENCE TRVTTRSAKS HTAWGKAFRT EVYPIGIEPK EIAKQAAGPL PPKLAQLKAE DATA SEQUENCE LKNVQNIFSV ERLDYSKGLP ERFLAYEALL EKYPQHHGKI RYTQIAPTSR DATA SEQUENCE GDVQAYQDIR HQLENEAGRI NGKYGQLGWT PLYYLNQHFD RKLLMKIFRY DATA SEQUENCE SDVGLVTPLR DGMNLVAKEY VAAQDPANPG VLVLSQFAGA ANELTSALIV DATA SEQUENCE NPYDRDEVAA ALDRALTMSL AERISRHAEM LDVIVKNDIN HWQECFISDL DATA SEQUENCE KQIVPR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 R N 1.438 121.947 120.500 0.014 0.000 2.570 2 R HA 0.312 4.647 4.340 -0.008 0.000 0.277 2 R C -0.902 175.416 176.300 0.030 0.000 1.039 2 R CA 0.058 56.168 56.100 0.018 0.000 1.065 2 R CB 0.335 30.646 30.300 0.018 0.000 0.964 2 R HN 0.383 nan 8.270 nan 0.000 0.428 3 L N 5.026 126.268 121.223 0.032 0.000 2.295 3 L HA 0.382 4.717 4.340 -0.008 0.000 0.285 3 L C -1.213 175.699 176.870 0.070 0.000 1.035 3 L CA -0.348 54.529 54.840 0.062 0.000 0.806 3 L CB 1.922 44.019 42.059 0.063 0.000 1.214 3 L HN 0.309 nan 8.230 nan 0.000 0.426 4 V N 5.792 125.775 119.914 0.115 0.000 2.417 4 V HA 0.566 4.681 4.120 -0.008 0.000 0.291 4 V C -0.520 175.688 176.094 0.191 0.000 1.024 4 V CA -0.654 61.727 62.300 0.134 0.000 0.861 4 V CB 1.847 33.747 31.823 0.129 0.000 0.985 4 V HN 0.547 nan 8.190 nan 0.000 0.436 5 V N 5.633 125.640 119.914 0.155 0.000 2.448 5 V HA 0.654 4.769 4.120 -0.008 0.000 0.295 5 V C -0.264 176.013 176.094 0.305 0.000 1.025 5 V CA -0.647 61.722 62.300 0.115 0.000 0.859 5 V CB 1.870 33.501 31.823 -0.320 0.000 0.988 5 V HN 0.726 nan 8.190 nan 0.000 0.431 6 V N 3.369 123.489 119.914 0.344 0.000 2.735 6 V HA 1.036 5.152 4.120 -0.008 0.000 0.310 6 V C -0.355 175.940 176.094 0.336 0.000 1.061 6 V CA -0.030 62.529 62.300 0.431 0.000 0.913 6 V CB 2.232 34.307 31.823 0.420 0.000 1.005 6 V HN 1.075 nan 8.190 nan 0.000 0.428 7 S N 3.141 119.046 115.700 0.341 0.000 2.607 7 S HA 0.413 4.878 4.470 -0.008 0.000 0.273 7 S C 0.601 175.266 174.600 0.108 0.000 1.148 7 S CA -0.245 58.093 58.200 0.230 0.000 0.833 7 S CB 1.478 64.809 63.200 0.217 0.000 1.130 7 S HN 0.935 nan 8.310 nan 0.000 0.470 8 N N 0.599 119.319 118.700 0.033 0.000 2.137 8 N HA -0.128 4.607 4.740 -0.008 0.000 0.190 8 N C -0.160 175.328 175.510 -0.037 0.000 1.017 8 N CA 1.057 54.096 53.050 -0.018 0.000 0.859 8 N CB 0.005 38.279 38.487 -0.355 0.000 1.002 8 N HN 0.474 nan 8.380 nan 0.000 0.428 9 R N 0.192 120.610 120.500 -0.136 0.000 2.888 9 R HA 0.480 4.815 4.340 -0.008 0.000 0.266 9 R C -0.278 175.782 176.300 -0.399 0.000 1.020 9 R CA -0.743 55.174 56.100 -0.304 0.000 0.963 9 R CB 1.536 31.641 30.300 -0.325 0.000 1.197 9 R HN 0.154 nan 8.270 nan 0.000 0.481 10 I N -2.639 117.531 120.570 -0.668 0.000 2.828 10 I HA 0.762 4.927 4.170 -0.008 0.000 0.302 10 I C -0.698 174.866 176.117 -0.922 0.000 1.101 10 I CA -1.067 59.474 61.300 -1.266 0.000 1.031 10 I CB 2.583 39.733 38.000 -1.417 0.000 1.231 10 I HN 0.553 nan 8.210 nan 0.000 0.427 11 A N 5.066 127.263 122.820 -1.039 0.000 2.394 11 A HA 0.796 5.111 4.320 -0.008 0.000 0.333 11 A C -2.634 174.810 177.584 -0.233 0.000 1.397 11 A CA -1.515 50.300 52.037 -0.371 0.000 0.884 11 A CB -0.283 18.693 19.000 -0.039 0.000 1.147 11 A HN 0.589 nan 8.150 nan 0.000 0.505 12 P HA 0.321 nan 4.420 nan 0.000 0.276 12 P C -1.943 174.932 177.300 -0.708 0.000 1.244 12 P CA -1.285 61.236 63.100 -0.966 0.000 0.801 12 P CB 0.381 31.654 31.700 -0.712 0.000 1.006 13 P HA -0.221 nan 4.420 nan 0.000 0.224 13 P C 0.406 177.545 177.300 -0.269 0.000 1.153 13 P CA 1.854 64.661 63.100 -0.488 0.000 0.947 13 P CB -0.001 31.399 31.700 -0.500 0.000 0.790 20 A N 2.267 125.104 122.820 0.028 0.000 2.376 20 A HA 0.714 5.029 4.320 -0.008 0.000 0.298 20 A C 0.915 178.532 177.584 0.056 0.000 1.271 20 A CA 0.139 52.206 52.037 0.050 0.000 0.926 20 A CB -0.293 18.745 19.000 0.063 0.000 1.141 20 A HN 1.069 nan 8.150 nan 0.000 0.539 21 G N 1.452 110.288 108.800 0.060 0.000 2.616 21 G HA2 0.407 4.362 3.960 -0.008 0.000 0.268 21 G HA3 0.407 4.362 3.960 -0.008 0.000 0.268 21 G C 1.137 176.065 174.900 0.045 0.000 1.213 21 G CA 0.001 45.135 45.100 0.057 0.000 0.926 21 G HN 0.991 nan 8.290 nan 0.000 0.523 22 G N -0.278 108.543 108.800 0.034 0.000 2.529 22 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.219 22 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.219 22 G C 1.713 176.582 174.900 -0.051 0.000 1.177 22 G CA 1.370 46.469 45.100 -0.000 0.000 0.773 22 G HN 0.550 nan 8.290 nan 0.000 0.573 23 L N 1.420 122.602 121.223 -0.068 0.000 2.046 23 L HA 0.193 4.528 4.340 -0.008 0.000 0.208 23 L C 3.078 179.899 176.870 -0.082 0.000 1.077 23 L CA 2.149 56.916 54.840 -0.121 0.000 0.747 23 L CB -0.894 41.074 42.059 -0.151 0.000 0.896 23 L HN 0.261 nan 8.230 nan 0.000 0.432 24 A N -0.414 122.416 122.820 0.018 0.000 1.892 24 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 24 A C 2.367 179.981 177.584 0.050 0.000 1.188 24 A CA 2.734 54.840 52.037 0.115 0.000 0.631 24 A CB -1.545 17.591 19.000 0.227 0.000 0.822 24 A HN 0.590 nan 8.150 nan 0.000 0.447 25 V N -1.664 118.282 119.914 0.053 0.000 2.490 25 V HA -0.065 4.050 4.120 -0.008 0.000 0.250 25 V C 2.212 178.340 176.094 0.057 0.000 1.061 25 V CA 2.250 64.587 62.300 0.061 0.000 1.064 25 V CB -1.627 30.233 31.823 0.062 0.000 0.670 25 V HN 0.422 nan 8.190 nan 0.000 0.461 26 G N 0.367 109.199 108.800 0.053 0.000 2.404 26 G HA2 -0.110 3.845 3.960 -0.008 0.000 0.214 26 G HA3 -0.110 3.845 3.960 -0.008 0.000 0.214 26 G C 1.548 176.498 174.900 0.083 0.000 1.189 26 G CA 1.041 46.240 45.100 0.165 0.000 0.789 26 G HN 0.525 nan 8.290 nan 0.000 0.533 27 I N 0.530 121.008 120.570 -0.153 0.000 2.151 27 I HA -0.204 3.961 4.170 -0.008 0.000 0.243 27 I C 2.739 178.677 176.117 -0.300 0.000 1.080 27 I CA 0.935 61.969 61.300 -0.443 0.000 1.339 27 I CB -0.231 37.109 38.000 -1.100 0.000 1.039 27 I HN 0.119 nan 8.210 nan 0.000 0.409 28 L N 0.217 121.333 121.223 -0.178 0.000 2.141 28 L HA -0.108 4.227 4.340 -0.008 0.000 0.209 28 L C 2.679 179.557 176.870 0.014 0.000 1.094 28 L CA 1.327 56.149 54.840 -0.029 0.000 0.763 28 L CB -1.034 41.098 42.059 0.122 0.000 0.908 28 L HN 0.328 nan 8.230 nan 0.000 0.437 29 G N -0.257 108.566 108.800 0.038 0.000 2.446 29 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.217 29 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.217 29 G C 1.764 176.696 174.900 0.053 0.000 1.168 29 G CA 0.879 46.017 45.100 0.064 0.000 0.771 29 G HN 0.467 nan 8.290 nan 0.000 0.551 30 A N 0.527 123.382 122.820 0.059 0.000 1.858 30 A HA 0.105 4.420 4.320 -0.008 0.000 0.216 30 A C 2.467 180.062 177.584 0.019 0.000 1.190 30 A CA 1.341 53.417 52.037 0.065 0.000 0.617 30 A CB -0.496 18.606 19.000 0.170 0.000 0.827 30 A HN 0.342 nan 8.150 nan 0.000 0.443 31 L N -1.036 120.166 121.223 -0.034 0.000 2.083 31 L HA -0.199 4.137 4.340 -0.008 0.000 0.209 31 L C 2.618 179.465 176.870 -0.038 0.000 1.083 31 L CA 1.764 56.563 54.840 -0.068 0.000 0.752 31 L CB -0.363 41.597 42.059 -0.164 0.000 0.899 31 L HN 0.347 nan 8.230 nan 0.000 0.433 32 K N -0.323 120.073 120.400 -0.008 0.000 2.097 32 K HA -0.140 4.175 4.320 -0.008 0.000 0.206 32 K C 2.151 178.763 176.600 0.020 0.000 1.049 32 K CA 1.290 57.589 56.287 0.019 0.000 0.933 32 K CB -0.137 32.391 32.500 0.047 0.000 0.717 32 K HN 0.310 nan 8.250 nan 0.000 0.442 33 A N 0.737 123.569 122.820 0.020 0.000 1.854 33 A HA -0.033 4.282 4.320 -0.008 0.000 0.214 33 A C 2.267 179.859 177.584 0.012 0.000 1.192 33 A CA 1.739 53.788 52.037 0.020 0.000 0.611 33 A CB -0.713 18.301 19.000 0.023 0.000 0.832 33 A HN 0.328 nan 8.150 nan 0.000 0.442 34 A N -1.394 121.431 122.820 0.008 0.000 1.970 34 A HA 0.442 4.757 4.320 -0.008 0.000 0.216 34 A C 1.596 179.181 177.584 0.001 0.000 1.170 34 A CA 1.385 53.425 52.037 0.005 0.000 0.645 34 A CB -1.162 17.843 19.000 0.008 0.000 0.816 34 A HN 2.206 nan 8.150 nan 0.000 0.447 35 G N -2.828 105.967 108.800 -0.008 0.000 2.755 35 G HA2 0.434 4.389 3.960 -0.008 0.000 0.686 35 G HA3 0.434 4.389 3.960 -0.008 0.000 0.686 35 G C 0.502 175.386 174.900 -0.026 0.000 1.427 35 G CA 0.042 45.131 45.100 -0.019 0.000 0.873 35 G HN 2.228 nan 8.290 nan 0.000 0.580 36 G N -0.361 108.410 108.800 -0.048 0.000 2.439 36 G HA2 0.530 4.485 3.960 -0.008 0.000 0.186 36 G HA3 0.530 4.485 3.960 -0.008 0.000 0.186 36 G C -1.339 173.522 174.900 -0.064 0.000 1.260 36 G CA 0.074 45.153 45.100 -0.034 0.000 1.020 36 G HN 1.929 nan 8.290 nan 0.000 0.470 37 L N -0.388 120.819 121.223 -0.026 0.000 2.431 37 L HA 0.702 5.037 4.340 -0.008 0.000 0.266 37 L C -1.826 175.106 176.870 0.102 0.000 0.978 37 L CA -0.659 54.190 54.840 0.015 0.000 0.822 37 L CB 2.064 44.173 42.059 0.084 0.000 1.310 37 L HN 0.765 nan 8.230 nan 0.000 0.409 38 W N 5.861 127.069 121.300 -0.154 0.000 2.471 38 W HA 0.458 5.113 4.660 -0.008 0.000 0.318 38 W C -1.759 174.828 176.519 0.113 0.000 1.034 38 W CA -1.482 55.826 57.345 -0.063 0.000 1.224 38 W CB 1.412 30.738 29.460 -0.224 0.000 1.335 38 W HN 0.342 nan 8.180 nan 0.000 0.452 39 F N 5.409 125.578 119.950 0.365 0.000 2.529 39 F HA 0.812 5.335 4.527 -0.008 0.000 0.320 39 F C 0.021 175.923 175.800 0.171 0.000 1.118 39 F CA -0.084 58.044 58.000 0.213 0.000 0.915 39 F CB 1.596 40.741 39.000 0.242 0.000 1.161 39 F HN 0.513 nan 8.300 nan 0.000 0.445 40 G N 3.418 111.907 108.800 -0.519 0.000 2.342 40 G HA2 0.192 4.147 3.960 -0.008 0.000 0.297 40 G HA3 0.192 4.147 3.960 -0.008 0.000 0.297 40 G C -2.464 171.856 174.900 -0.967 0.000 1.313 40 G CA -0.970 43.855 45.100 -0.458 0.000 0.830 40 G HN 0.804 nan 8.290 nan 0.000 0.506 41 W N 1.579 122.256 121.300 -1.038 0.000 2.216 41 W HA 0.448 5.103 4.660 -0.007 0.000 0.326 41 W C 1.613 177.635 176.519 -0.829 0.000 1.319 41 W CA 0.180 56.768 57.345 -1.261 0.000 1.213 41 W CB 1.318 30.419 29.460 -0.598 0.000 1.171 41 W HN 0.783 nan 8.180 nan 0.000 0.557 42 S N 3.498 118.598 115.700 -1.000 0.000 2.481 42 S HA 0.085 4.550 4.470 -0.008 0.000 0.231 42 S C 1.629 175.550 174.600 -1.132 0.000 0.996 42 S CA 0.815 58.501 58.200 -0.857 0.000 0.942 42 S CB -0.507 62.370 63.200 -0.537 0.000 0.768 42 S HN 1.769 nan 8.310 nan 0.000 0.520 43 G N 0.244 107.730 108.800 -2.190 0.000 2.176 43 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.253 43 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.253 43 G C -0.200 174.078 174.900 -1.037 0.000 0.979 43 G CA 0.251 44.059 45.100 -2.154 0.000 0.641 43 G HN 0.591 nan 8.290 nan 0.000 0.530 44 E N 1.070 120.922 120.200 -0.579 0.000 2.214 44 E HA 0.525 4.870 4.350 -0.008 0.000 0.274 44 E C 0.511 177.228 176.600 0.195 0.000 0.977 44 E CA 0.120 56.443 56.400 -0.128 0.000 0.827 44 E CB 1.281 30.893 29.700 -0.147 0.000 1.130 44 E HN 0.372 nan 8.360 nan 0.000 0.394 45 T N -0.926 113.710 114.554 0.137 0.000 2.934 45 T HA 0.675 5.020 4.350 -0.008 0.000 0.283 45 T C 0.540 175.286 174.700 0.076 0.000 1.005 45 T CA -0.066 62.118 62.100 0.140 0.000 1.041 45 T CB 1.508 70.439 68.868 0.105 0.000 1.042 45 T HN 0.728 nan 8.240 nan 0.000 0.505 46 G N 1.443 110.283 108.800 0.068 0.000 2.787 46 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.685 46 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.685 46 G C -0.042 174.882 174.900 0.039 0.000 1.437 46 G CA -0.184 44.941 45.100 0.042 0.000 0.872 46 G HN 1.559 nan 8.290 nan 0.000 0.566 47 N N -0.796 117.921 118.700 0.028 0.000 2.725 47 N HA -0.210 4.525 4.740 -0.008 0.000 0.251 47 N C 1.303 176.836 175.510 0.038 0.000 1.031 47 N CA 1.240 54.305 53.050 0.024 0.000 0.720 47 N CB -0.194 38.300 38.487 0.012 0.000 0.930 47 N HN 0.763 nan 8.380 nan 0.000 0.543 48 E N -0.097 120.131 120.200 0.047 0.000 2.153 48 E HA -0.117 4.228 4.350 -0.008 0.000 0.194 48 E C 0.464 177.097 176.600 0.055 0.000 0.988 48 E CA 1.000 57.440 56.400 0.066 0.000 0.811 48 E CB 0.106 29.840 29.700 0.056 0.000 0.746 48 E HN 0.436 nan 8.360 nan 0.000 0.466 49 D N 1.448 121.869 120.400 0.034 0.000 2.519 49 D HA -0.024 4.612 4.640 -0.008 0.000 0.238 49 D C 0.023 176.339 176.300 0.026 0.000 1.192 49 D CA 0.135 54.151 54.000 0.026 0.000 0.835 49 D CB -0.196 40.612 40.800 0.015 0.000 0.975 49 D HN 0.387 nan 8.370 nan 0.000 0.490 50 Q N 0.659 120.479 119.800 0.033 0.000 2.214 50 Q HA 0.471 4.806 4.340 -0.008 0.000 0.251 50 Q C -2.644 173.382 176.000 0.043 0.000 0.936 50 Q CA -1.762 54.058 55.803 0.029 0.000 0.894 50 Q CB 1.312 30.063 28.738 0.021 0.000 1.252 50 Q HN -0.237 nan 8.270 nan 0.000 0.448 51 P HA -0.053 nan 4.420 nan 0.000 0.269 51 P C -0.652 176.689 177.300 0.069 0.000 1.211 51 P CA -0.344 62.786 63.100 0.051 0.000 0.781 51 P CB 0.260 31.984 31.700 0.040 0.000 0.877 52 L N 1.806 123.087 121.223 0.097 0.000 2.559 52 L HA -0.033 4.302 4.340 -0.008 0.000 0.282 52 L C 0.966 177.886 176.870 0.084 0.000 1.232 52 L CA 0.885 55.801 54.840 0.128 0.000 0.885 52 L CB -0.517 41.649 42.059 0.179 0.000 1.131 52 L HN 0.292 nan 8.230 nan 0.000 0.498 53 K N 4.560 124.994 120.400 0.056 0.000 2.262 53 K HA 0.307 4.622 4.320 -0.008 0.000 0.282 53 K C -0.748 175.877 176.600 0.041 0.000 1.066 53 K CA -0.396 55.902 56.287 0.019 0.000 0.901 53 K CB 0.383 32.861 32.500 -0.036 0.000 1.089 53 K HN 0.469 nan 8.250 nan 0.000 0.476 54 K N 2.835 123.271 120.400 0.059 0.000 2.324 54 K HA 0.418 4.733 4.320 -0.008 0.000 0.253 54 K C -1.248 175.412 176.600 0.100 0.000 0.932 54 K CA -0.938 55.411 56.287 0.104 0.000 0.799 54 K CB 2.165 34.731 32.500 0.110 0.000 1.154 54 K HN 0.243 nan 8.250 nan 0.000 0.425 55 V N 1.815 121.832 119.914 0.172 0.000 2.823 55 V HA 0.517 4.632 4.120 -0.008 0.000 0.312 55 V C -0.909 175.386 176.094 0.336 0.000 1.072 55 V CA -0.976 61.431 62.300 0.178 0.000 0.937 55 V CB 1.801 33.654 31.823 0.051 0.000 1.013 55 V HN 0.659 nan 8.190 nan 0.000 0.430 56 K N 2.767 123.322 120.400 0.259 0.000 2.541 56 K HA 0.553 4.868 4.320 -0.008 0.000 0.250 56 K C -1.159 175.603 176.600 0.270 0.000 0.950 56 K CA -0.465 55.993 56.287 0.286 0.000 0.805 56 K CB 1.663 34.263 32.500 0.165 0.000 1.166 56 K HN 0.692 nan 8.250 nan 0.000 0.430 57 K N 3.743 124.387 120.400 0.407 0.000 2.545 57 K HA 0.437 4.752 4.320 -0.008 0.000 0.252 57 K C 0.269 177.010 176.600 0.236 0.000 0.948 57 K CA 0.101 56.568 56.287 0.300 0.000 0.827 57 K CB 1.148 33.845 32.500 0.328 0.000 1.128 57 K HN 0.794 nan 8.250 nan 0.000 0.429 58 G N 4.229 113.115 108.800 0.143 0.000 2.686 58 G HA2 -0.420 3.535 3.960 -0.008 0.000 0.329 58 G HA3 -0.420 3.535 3.960 -0.008 0.000 0.329 58 G C 0.757 175.705 174.900 0.080 0.000 1.187 58 G CA 0.829 45.989 45.100 0.100 0.000 0.965 58 G HN 0.646 nan 8.290 nan 0.000 0.549 59 N N 0.476 119.213 118.700 0.062 0.000 2.415 59 N HA 0.239 4.974 4.740 -0.008 0.000 0.174 59 N C 0.908 176.407 175.510 -0.019 0.000 1.048 59 N CA 0.288 53.353 53.050 0.025 0.000 0.895 59 N CB 0.044 38.541 38.487 0.016 0.000 1.036 59 N HN 0.544 nan 8.380 nan 0.000 0.449 60 I N 0.517 121.048 120.570 -0.065 0.000 2.472 60 I HA 0.140 4.305 4.170 -0.008 0.000 0.290 60 I C 0.122 176.096 176.117 -0.237 0.000 1.016 60 I CA 0.039 61.168 61.300 -0.285 0.000 1.348 60 I CB 1.585 39.216 38.000 -0.615 0.000 1.417 60 I HN -0.176 nan 8.210 nan 0.000 0.521 61 T N 4.510 118.917 114.554 -0.245 0.000 2.856 61 T HA 0.408 4.753 4.350 -0.008 0.000 0.283 61 T C -0.975 173.672 174.700 -0.088 0.000 1.008 61 T CA -0.487 61.605 62.100 -0.014 0.000 0.997 61 T CB 0.941 69.849 68.868 0.066 0.000 0.992 61 T HN 0.348 nan 8.240 nan 0.000 0.454 62 W N 1.629 122.988 121.300 0.099 0.000 2.529 62 W HA 0.677 5.333 4.660 -0.007 0.000 0.321 62 W C -0.234 176.306 176.519 0.036 0.000 1.047 62 W CA -1.066 56.318 57.345 0.064 0.000 1.216 62 W CB 1.690 31.131 29.460 -0.031 0.000 1.357 62 W HN 0.684 nan 8.180 nan 0.000 0.489 63 A N 2.551 125.503 122.820 0.220 0.000 2.422 63 A HA 0.795 5.110 4.320 -0.008 0.000 0.302 63 A C -0.655 176.917 177.584 -0.021 0.000 1.041 63 A CA -0.483 51.654 52.037 0.166 0.000 0.708 63 A CB 1.507 20.699 19.000 0.319 0.000 1.257 63 A HN 0.459 nan 8.150 nan 0.000 0.414 64 S N 0.404 116.056 115.700 -0.081 0.000 2.595 64 S HA 0.923 5.388 4.470 -0.008 0.000 0.281 64 S C -0.710 173.818 174.600 -0.120 0.000 1.117 64 S CA -0.721 57.301 58.200 -0.297 0.000 0.873 64 S CB 1.327 64.289 63.200 -0.397 0.000 1.108 64 S HN 1.446 nan 8.310 nan 0.000 0.477 65 F N -0.914 118.936 119.950 -0.166 0.000 2.599 65 F HA 0.760 5.283 4.527 -0.008 0.000 0.311 65 F C -0.644 175.174 175.800 0.031 0.000 1.076 65 F CA -1.176 56.788 58.000 -0.060 0.000 0.937 65 F CB 0.646 39.613 39.000 -0.055 0.000 1.282 65 F HN 0.383 nan 8.300 nan 0.000 0.460 66 N N 1.089 119.901 118.700 0.187 0.000 2.483 66 N HA 0.540 5.275 4.740 -0.008 0.000 0.269 66 N C -1.345 174.366 175.510 0.335 0.000 1.209 66 N CA -0.329 52.854 53.050 0.222 0.000 0.969 66 N CB 1.048 39.607 38.487 0.120 0.000 1.173 66 N HN 0.519 nan 8.380 nan 0.000 0.475 67 L N 0.143 121.533 121.223 0.279 0.000 2.342 67 L HA 0.435 4.770 4.340 -0.008 0.000 0.271 67 L C 0.394 177.302 176.870 0.064 0.000 1.008 67 L CA -0.626 54.270 54.840 0.094 0.000 0.818 67 L CB 1.433 43.377 42.059 -0.192 0.000 1.296 67 L HN 0.729 nan 8.230 nan 0.000 0.427 68 S N 1.570 117.285 115.700 0.025 0.000 2.589 68 S HA 0.165 4.630 4.470 -0.008 0.000 0.265 68 S C 0.853 175.464 174.600 0.018 0.000 1.342 68 S CA -0.273 57.941 58.200 0.023 0.000 1.005 68 S CB 0.658 63.864 63.200 0.011 0.000 0.909 68 S HN 0.618 nan 8.310 nan 0.000 0.555 69 E N 0.591 120.807 120.200 0.027 0.000 2.072 69 E HA -0.187 4.158 4.350 -0.008 0.000 0.191 69 E C 2.072 178.691 176.600 0.032 0.000 0.985 69 E CA 1.347 57.767 56.400 0.033 0.000 0.801 69 E CB -0.417 29.304 29.700 0.034 0.000 0.750 69 E HN 0.891 nan 8.360 nan 0.000 0.452 70 Q N 0.700 120.516 119.800 0.027 0.000 2.050 70 Q HA -0.184 4.151 4.340 -0.008 0.000 0.202 70 Q C 1.505 177.529 176.000 0.041 0.000 0.980 70 Q CA 1.690 57.512 55.803 0.032 0.000 0.840 70 Q CB 0.096 28.847 28.738 0.021 0.000 0.898 70 Q HN 0.098 nan 8.270 nan 0.000 0.424 71 D N 0.627 121.041 120.400 0.023 0.000 2.104 71 D HA -0.180 4.456 4.640 -0.008 0.000 0.194 71 D C 1.929 178.285 176.300 0.092 0.000 0.994 71 D CA 0.730 54.747 54.000 0.028 0.000 0.830 71 D CB -0.330 40.446 40.800 -0.039 0.000 0.959 71 D HN 0.247 nan 8.370 nan 0.000 0.452 72 L N 0.888 122.126 121.223 0.026 0.000 2.013 72 L HA -0.239 4.096 4.340 -0.008 0.000 0.212 72 L C 1.995 178.934 176.870 0.115 0.000 1.073 72 L CA 1.843 56.690 54.840 0.011 0.000 0.753 72 L CB -0.540 41.467 42.059 -0.087 0.000 0.890 72 L HN 0.000 nan 8.230 nan 0.000 0.432 73 D N -0.581 119.876 120.400 0.096 0.000 2.117 73 D HA -0.210 4.425 4.640 -0.008 0.000 0.197 73 D C 2.064 178.438 176.300 0.123 0.000 0.987 73 D CA 1.466 55.528 54.000 0.103 0.000 0.829 73 D CB 0.243 41.088 40.800 0.075 0.000 0.961 73 D HN 0.393 nan 8.370 nan 0.000 0.460 74 E N -1.571 118.715 120.200 0.142 0.000 2.122 74 E HA -0.081 4.264 4.350 -0.008 0.000 0.190 74 E C 1.693 178.458 176.600 0.275 0.000 0.977 74 E CA 0.328 56.830 56.400 0.170 0.000 0.820 74 E CB -0.102 29.675 29.700 0.129 0.000 0.770 74 E HN 0.483 nan 8.360 nan 0.000 0.462 75 Y N -0.370 120.034 120.300 0.173 0.000 2.153 75 Y HA -0.242 4.303 4.550 -0.008 0.000 0.289 75 Y C 2.093 178.209 175.900 0.360 0.000 1.119 75 Y CA 1.420 59.687 58.100 0.279 0.000 1.116 75 Y CB -0.191 38.354 38.460 0.142 0.000 1.004 75 Y HN 0.020 nan 8.280 nan 0.000 0.501 76 Y N 0.766 120.885 120.300 -0.303 0.000 2.205 76 Y HA 0.044 4.589 4.550 -0.008 0.000 0.292 76 Y C 2.089 177.930 175.900 -0.099 0.000 1.119 76 Y CA 1.833 59.695 58.100 -0.396 0.000 1.117 76 Y CB -0.767 37.444 38.460 -0.414 0.000 1.037 76 Y HN 0.177 nan 8.280 nan 0.000 0.510 77 N N -0.467 118.251 118.700 0.030 0.000 2.120 77 N HA -0.183 4.552 4.740 -0.008 0.000 0.188 77 N C 1.718 177.210 175.510 -0.030 0.000 1.024 77 N CA 1.580 54.609 53.050 -0.035 0.000 0.852 77 N CB -0.041 38.495 38.487 0.082 0.000 1.003 77 N HN 0.502 nan 8.380 nan 0.000 0.424 78 Q N -0.420 119.405 119.800 0.040 0.000 2.123 78 Q HA 0.042 4.377 4.340 -0.008 0.000 0.193 78 Q C 1.544 177.575 176.000 0.052 0.000 0.981 78 Q CA 0.586 56.425 55.803 0.060 0.000 0.833 78 Q CB -0.109 28.689 28.738 0.100 0.000 0.914 78 Q HN 0.239 nan 8.270 nan 0.000 0.484 79 F N 1.199 121.152 119.950 0.004 0.000 2.084 79 F HA -0.166 4.356 4.527 -0.008 0.000 0.296 79 F C 2.479 178.213 175.800 -0.109 0.000 1.111 79 F CA 1.376 59.350 58.000 -0.043 0.000 1.224 79 F CB -0.115 38.855 39.000 -0.051 0.000 0.991 79 F HN -0.027 nan 8.300 nan 0.000 0.471 80 S N 0.306 116.009 115.700 0.005 0.000 2.348 80 S HA -0.185 4.280 4.470 -0.008 0.000 0.221 80 S C 1.583 176.171 174.600 -0.019 0.000 1.033 80 S CA 1.690 59.901 58.200 0.018 0.000 1.010 80 S CB -0.353 62.840 63.200 -0.012 0.000 0.891 80 S HN 0.393 nan 8.310 nan 0.000 0.442 81 N N 0.298 118.933 118.700 -0.108 0.000 2.325 81 N HA 0.294 5.029 4.740 -0.008 0.000 0.182 81 N C 0.787 176.332 175.510 0.059 0.000 1.088 81 N CA 0.626 53.632 53.050 -0.074 0.000 0.879 81 N CB 0.302 38.600 38.487 -0.315 0.000 0.983 81 N HN 0.362 nan 8.380 nan 0.000 0.471 82 A N -0.747 122.066 122.820 -0.011 0.000 2.469 82 A HA 0.404 4.719 4.320 -0.008 0.000 0.245 82 A C 1.333 178.876 177.584 -0.068 0.000 1.221 82 A CA -0.005 52.042 52.037 0.018 0.000 0.946 82 A CB 0.554 19.567 19.000 0.020 0.000 1.049 82 A HN 0.010 nan 8.150 nan 0.000 0.529 83 V N -0.991 118.793 119.914 -0.217 0.000 3.278 83 V HA 0.104 4.219 4.120 -0.008 0.000 0.215 83 V C 2.115 177.996 176.094 -0.355 0.000 1.287 83 V CA 0.662 62.747 62.300 -0.359 0.000 1.302 83 V CB -0.648 30.718 31.823 -0.763 0.000 1.228 83 V HN 0.416 nan 8.190 nan 0.000 0.523 84 L N -0.268 120.651 121.223 -0.507 0.000 2.027 84 L HA -0.161 4.174 4.340 -0.008 0.000 0.206 84 L C 2.427 179.050 176.870 -0.412 0.000 1.074 84 L CA 2.092 56.618 54.840 -0.524 0.000 0.745 84 L CB -0.491 41.225 42.059 -0.571 0.000 0.898 84 L HN 0.571 nan 8.230 nan 0.000 0.433 85 W N 2.895 123.927 121.300 -0.446 0.000 2.332 85 W HA -0.142 4.513 4.660 -0.008 0.000 0.321 85 W C -0.621 175.938 176.519 0.067 0.000 1.219 85 W CA 1.945 59.123 57.345 -0.279 0.000 1.277 85 W CB -1.479 27.831 29.460 -0.250 0.000 1.161 85 W HN 0.104 nan 8.180 nan 0.000 0.476 86 P HA -0.168 nan 4.420 nan 0.000 0.215 86 P C 1.609 178.958 177.300 0.082 0.000 1.157 86 P CA 3.089 66.328 63.100 0.232 0.000 0.868 86 P CB -0.428 31.353 31.700 0.135 0.000 0.788 87 A N -0.385 122.447 122.820 0.020 0.000 1.883 87 A HA -0.155 4.160 4.320 -0.008 0.000 0.217 87 A C 2.221 179.811 177.584 0.009 0.000 1.186 87 A CA 1.442 53.478 52.037 -0.001 0.000 0.624 87 A CB -1.871 17.137 19.000 0.012 0.000 0.822 87 A HN 0.140 nan 8.150 nan 0.000 0.444 88 F N -1.308 118.475 119.950 -0.279 0.000 2.451 88 F HA -0.113 4.409 4.527 -0.008 0.000 0.299 88 F C 1.594 177.124 175.800 -0.450 0.000 1.101 88 F CA 0.771 58.538 58.000 -0.389 0.000 1.436 88 F CB -0.047 38.708 39.000 -0.408 0.000 1.074 88 F HN 0.319 nan 8.300 nan 0.000 0.553 89 H N -1.880 117.127 119.070 -0.105 0.000 2.537 89 H HA 0.143 4.694 4.556 -0.008 0.000 0.295 89 H C -0.666 174.784 175.328 0.203 0.000 1.054 89 H CA -0.314 55.732 56.048 -0.003 0.000 1.156 89 H CB -0.638 29.003 29.762 -0.202 0.000 1.468 89 H HN 0.120 nan 8.280 nan 0.000 0.551 90 Y N -0.052 120.239 120.300 -0.015 0.000 3.689 90 Y HA -0.269 4.276 4.550 -0.008 0.000 0.221 90 Y C -0.044 175.843 175.900 -0.022 0.000 1.247 90 Y CA -0.011 58.068 58.100 -0.034 0.000 1.671 90 Y CB -1.048 37.378 38.460 -0.057 0.000 1.521 90 Y HN 0.294 nan 8.280 nan 0.000 0.632 91 R N 0.503 121.042 120.500 0.065 0.000 2.651 91 R HA 0.255 4.590 4.340 -0.008 0.000 0.282 91 R C 0.686 176.954 176.300 -0.054 0.000 1.565 91 R CA -0.549 55.548 56.100 -0.005 0.000 1.661 91 R CB 0.481 30.752 30.300 -0.050 0.000 1.189 91 R HN 0.187 nan 8.270 nan 0.000 0.621 92 L N 1.641 122.826 121.223 -0.063 0.000 2.081 92 L HA -0.216 4.120 4.340 -0.008 0.000 0.212 92 L C 2.023 178.847 176.870 -0.077 0.000 1.080 92 L CA 1.985 56.777 54.840 -0.080 0.000 0.754 92 L CB -0.494 41.513 42.059 -0.088 0.000 0.893 92 L HN 0.480 nan 8.230 nan 0.000 0.433 93 D N -1.690 118.662 120.400 -0.079 0.000 2.351 93 D HA -0.206 4.429 4.640 -0.008 0.000 0.216 93 D C 1.739 177.978 176.300 -0.102 0.000 0.968 93 D CA 0.732 54.683 54.000 -0.083 0.000 0.899 93 D CB 0.064 40.814 40.800 -0.083 0.000 0.907 93 D HN 0.241 nan 8.370 nan 0.000 0.514 94 L N 0.799 121.946 121.223 -0.127 0.000 2.664 94 L HA 0.181 4.516 4.340 -0.008 0.000 0.233 94 L C 0.720 177.542 176.870 -0.079 0.000 1.113 94 L CA -0.139 54.612 54.840 -0.149 0.000 0.896 94 L CB 0.553 42.437 42.059 -0.292 0.000 1.163 94 L HN -0.004 nan 8.230 nan 0.000 0.497 95 V N -0.035 119.845 119.914 -0.058 0.000 2.732 95 V HA 0.300 4.416 4.120 -0.008 0.000 0.297 95 V C 0.013 176.105 176.094 -0.003 0.000 1.060 95 V CA -0.280 61.999 62.300 -0.035 0.000 1.038 95 V CB 1.201 32.993 31.823 -0.050 0.000 1.003 95 V HN 0.323 nan 8.190 nan 0.000 0.481 96 Q N 5.342 125.147 119.800 0.008 0.000 2.851 96 Q HA 0.302 4.637 4.340 -0.008 0.000 0.331 96 Q C -0.753 175.286 176.000 0.064 0.000 0.979 96 Q CA -0.203 55.620 55.803 0.032 0.000 0.955 96 Q CB 1.034 29.781 28.738 0.015 0.000 1.298 96 Q HN 0.873 nan 8.270 nan 0.000 0.432 97 F N 2.283 122.224 119.950 -0.015 0.000 2.541 97 F HA 0.085 4.607 4.527 -0.008 0.000 0.378 97 F C -0.006 175.841 175.800 0.079 0.000 1.068 97 F CA 0.625 58.649 58.000 0.040 0.000 1.199 97 F CB 0.517 39.523 39.000 0.011 0.000 1.091 97 F HN 0.198 nan 8.300 nan 0.000 0.555 98 Q N 5.613 125.045 119.800 -0.613 0.000 2.345 98 Q HA 0.298 4.633 4.340 -0.008 0.000 0.275 98 Q C 0.596 176.226 176.000 -0.616 0.000 1.063 98 Q CA -1.103 54.440 55.803 -0.432 0.000 0.819 98 Q CB 2.223 30.882 28.738 -0.132 0.000 1.356 98 Q HN 0.605 nan 8.270 nan 0.000 0.418 99 R N 0.927 121.232 120.500 -0.325 0.000 2.091 99 R HA -0.110 4.225 4.340 -0.008 0.000 0.238 99 R C -1.020 175.276 176.300 -0.006 0.000 1.136 99 R CA 1.717 57.752 56.100 -0.108 0.000 0.959 99 R CB -1.146 29.199 30.300 0.076 0.000 0.856 99 R HN 0.483 nan 8.270 nan 0.000 0.437 100 P HA -0.073 nan 4.420 nan 0.000 0.218 100 P C 1.006 178.324 177.300 0.030 0.000 1.148 100 P CA 1.623 64.732 63.100 0.014 0.000 0.822 100 P CB -0.092 31.616 31.700 0.013 0.000 0.784 101 A N -0.667 122.173 122.820 0.033 0.000 1.877 101 A HA -0.195 4.120 4.320 -0.008 0.000 0.216 101 A C 2.229 179.905 177.584 0.154 0.000 1.186 101 A CA 1.317 53.432 52.037 0.130 0.000 0.620 101 A CB -1.998 17.102 19.000 0.167 0.000 0.822 101 A HN 0.315 nan 8.150 nan 0.000 0.443 102 W N 1.198 122.404 121.300 -0.155 0.000 2.358 102 W HA -0.200 4.455 4.660 -0.008 0.000 0.303 102 W C 0.996 177.430 176.519 -0.142 0.000 1.208 102 W CA 1.919 59.039 57.345 -0.376 0.000 1.274 102 W CB -0.232 29.095 29.460 -0.222 0.000 1.138 102 W HN 0.407 nan 8.180 nan 0.000 0.515 103 D N 0.138 120.449 120.400 -0.149 0.000 2.117 103 D HA -0.129 4.506 4.640 -0.008 0.000 0.197 103 D C 2.397 178.594 176.300 -0.171 0.000 0.987 103 D CA 2.002 55.876 54.000 -0.211 0.000 0.829 103 D CB -1.180 39.584 40.800 -0.059 0.000 0.961 103 D HN 0.304 nan 8.370 nan 0.000 0.460 104 G N -0.109 108.659 108.800 -0.054 0.000 2.440 104 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.218 104 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.218 104 G C 1.607 176.533 174.900 0.042 0.000 1.154 104 G CA 0.781 45.887 45.100 0.010 0.000 0.767 104 G HN 0.289 nan 8.290 nan 0.000 0.552 105 Y N 1.140 121.378 120.300 -0.103 0.000 2.181 105 Y HA -0.019 4.526 4.550 -0.008 0.000 0.288 105 Y C 2.581 178.363 175.900 -0.197 0.000 1.146 105 Y CA 1.284 59.361 58.100 -0.038 0.000 1.164 105 Y CB -0.232 38.093 38.460 -0.224 0.000 0.982 105 Y HN 0.112 nan 8.280 nan 0.000 0.515 106 L N -0.259 120.696 121.223 -0.447 0.000 2.093 106 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 106 L C 2.717 179.410 176.870 -0.295 0.000 1.085 106 L CA 1.636 56.198 54.840 -0.464 0.000 0.755 106 L CB -0.585 41.150 42.059 -0.540 0.000 0.904 106 L HN 0.166 nan 8.230 nan 0.000 0.435 107 R N 0.475 120.836 120.500 -0.232 0.000 2.073 107 R HA -0.153 4.182 4.340 -0.008 0.000 0.234 107 R C 2.320 178.502 176.300 -0.196 0.000 1.134 107 R CA 2.038 58.033 56.100 -0.175 0.000 0.952 107 R CB -0.205 30.020 30.300 -0.125 0.000 0.850 107 R HN 0.356 nan 8.270 nan 0.000 0.433 108 V N -0.705 119.061 119.914 -0.247 0.000 2.427 108 V HA -0.177 3.938 4.120 -0.008 0.000 0.248 108 V C 1.850 177.745 176.094 -0.330 0.000 1.051 108 V CA 1.926 64.002 62.300 -0.375 0.000 1.048 108 V CB -0.904 30.485 31.823 -0.722 0.000 0.666 108 V HN 0.336 nan 8.190 nan 0.000 0.456 109 N N 1.362 119.897 118.700 -0.275 0.000 2.084 109 N HA -0.146 4.589 4.740 -0.008 0.000 0.190 109 N C 2.026 177.546 175.510 0.016 0.000 1.030 109 N CA 1.924 54.944 53.050 -0.050 0.000 0.849 109 N CB -0.255 38.181 38.487 -0.084 0.000 1.012 109 N HN 0.622 nan 8.380 nan 0.000 0.423 110 A N 2.083 124.835 122.820 -0.112 0.000 1.902 110 A HA -0.104 4.211 4.320 -0.008 0.000 0.217 110 A C 2.300 179.818 177.584 -0.110 0.000 1.181 110 A CA 0.827 52.786 52.037 -0.130 0.000 0.623 110 A CB -0.802 18.110 19.000 -0.145 0.000 0.818 110 A HN 0.269 nan 8.150 nan 0.000 0.443 111 L N -1.058 120.088 121.223 -0.128 0.000 2.012 111 L HA -0.200 4.135 4.340 -0.008 0.000 0.210 111 L C 2.462 179.248 176.870 -0.140 0.000 1.073 111 L CA 1.706 56.457 54.840 -0.148 0.000 0.748 111 L CB -0.385 41.556 42.059 -0.197 0.000 0.891 111 L HN 0.351 nan 8.230 nan 0.000 0.431 112 L N -0.037 121.131 121.223 -0.091 0.000 2.046 112 L HA -0.162 4.173 4.340 -0.008 0.000 0.208 112 L C 2.791 179.832 176.870 0.285 0.000 1.077 112 L CA 1.962 56.844 54.840 0.069 0.000 0.747 112 L CB -1.128 41.041 42.059 0.182 0.000 0.896 112 L HN 0.257 nan 8.230 nan 0.000 0.432 113 A N -0.966 121.995 122.820 0.235 0.000 1.902 113 A HA -0.208 4.107 4.320 -0.008 0.000 0.217 113 A C 2.048 179.560 177.584 -0.119 0.000 1.181 113 A CA 1.830 53.805 52.037 -0.103 0.000 0.623 113 A CB -0.587 18.172 19.000 -0.401 0.000 0.818 113 A HN 0.385 nan 8.150 nan 0.000 0.443 114 D N -0.104 120.238 120.400 -0.097 0.000 2.097 114 D HA -0.107 4.528 4.640 -0.008 0.000 0.195 114 D C 1.939 178.196 176.300 -0.072 0.000 0.989 114 D CA 1.270 55.213 54.000 -0.095 0.000 0.827 114 D CB -0.250 40.496 40.800 -0.090 0.000 0.966 114 D HN 0.470 nan 8.370 nan 0.000 0.456 115 K N 0.289 120.661 120.400 -0.047 0.000 2.097 115 K HA -0.077 4.238 4.320 -0.008 0.000 0.206 115 K C 2.158 178.727 176.600 -0.053 0.000 1.049 115 K CA 0.429 56.725 56.287 0.016 0.000 0.933 115 K CB -0.017 32.544 32.500 0.102 0.000 0.717 115 K HN 0.185 nan 8.250 nan 0.000 0.442 116 L N 1.161 122.241 121.223 -0.238 0.000 2.162 116 L HA -0.071 4.264 4.340 -0.008 0.000 0.205 116 L C 2.200 178.929 176.870 -0.235 0.000 1.086 116 L CA 0.619 55.159 54.840 -0.500 0.000 0.778 116 L CB -0.182 41.500 42.059 -0.628 0.000 0.928 116 L HN 0.256 nan 8.230 nan 0.000 0.446 117 L N 0.652 121.780 121.223 -0.159 0.000 2.010 117 L HA -0.225 4.110 4.340 -0.008 0.000 0.219 117 L C -0.285 176.537 176.870 -0.080 0.000 1.077 117 L CA 2.088 56.858 54.840 -0.117 0.000 0.773 117 L CB -1.760 40.234 42.059 -0.109 0.000 0.892 117 L HN 0.278 nan 8.230 nan 0.000 0.436 118 P HA -0.110 nan 4.420 nan 0.000 0.226 118 P C 1.552 178.839 177.300 -0.022 0.000 1.153 118 P CA 1.080 64.160 63.100 -0.033 0.000 0.777 118 P CB 0.040 31.730 31.700 -0.017 0.000 0.794 119 L N -2.122 119.081 121.223 -0.034 0.000 2.558 119 L HA 0.113 4.448 4.340 -0.008 0.000 0.225 119 L C 1.041 177.901 176.870 -0.017 0.000 1.128 119 L CA -0.016 54.816 54.840 -0.015 0.000 0.868 119 L CB -0.385 41.664 42.059 -0.016 0.000 1.006 119 L HN -0.023 nan 8.230 nan 0.000 0.454 120 L N -0.022 121.182 121.223 -0.032 0.000 2.399 120 L HA 0.309 4.644 4.340 -0.008 0.000 0.266 120 L C -0.133 176.731 176.870 -0.010 0.000 1.114 120 L CA -0.152 54.675 54.840 -0.021 0.000 0.804 120 L CB 1.208 43.246 42.059 -0.034 0.000 1.146 120 L HN 0.111 nan 8.230 nan 0.000 0.451 121 Q N 0.094 119.894 119.800 -0.001 0.000 2.387 121 Q HA 0.168 4.503 4.340 -0.008 0.000 0.273 121 Q C -0.216 175.785 176.000 0.001 0.000 1.089 121 Q CA -0.857 54.947 55.803 0.001 0.000 0.824 121 Q CB 2.383 31.125 28.738 0.007 0.000 1.367 121 Q HN 0.489 nan 8.270 nan 0.000 0.443 122 D N 0.947 121.347 120.400 -0.001 0.000 2.158 122 D HA -0.179 4.456 4.640 -0.008 0.000 0.197 122 D C 0.453 176.755 176.300 0.004 0.000 0.995 122 D CA 1.708 55.707 54.000 -0.001 0.000 0.846 122 D CB 0.083 40.881 40.800 -0.003 0.000 0.941 122 D HN 0.527 nan 8.370 nan 0.000 0.456 123 D N 0.326 120.730 120.400 0.006 0.000 2.349 123 D HA -0.008 4.627 4.640 -0.008 0.000 0.215 123 D C 0.000 176.310 176.300 0.015 0.000 1.016 123 D CA -0.075 53.930 54.000 0.009 0.000 0.870 123 D CB -0.261 40.543 40.800 0.007 0.000 0.917 123 D HN 0.055 nan 8.370 nan 0.000 0.524 124 D N 1.169 121.581 120.400 0.020 0.000 2.571 124 D HA 0.011 4.646 4.640 -0.008 0.000 0.231 124 D C 0.755 177.081 176.300 0.044 0.000 1.133 124 D CA 0.266 54.286 54.000 0.033 0.000 0.862 124 D CB 0.570 41.393 40.800 0.038 0.000 1.179 124 D HN 0.315 nan 8.370 nan 0.000 0.474 125 I N -0.984 119.619 120.570 0.054 0.000 2.428 125 I HA 0.501 4.666 4.170 -0.008 0.000 0.296 125 I C -0.200 175.995 176.117 0.129 0.000 0.985 125 I CA -0.818 60.526 61.300 0.073 0.000 1.260 125 I CB 1.106 39.131 38.000 0.041 0.000 1.389 125 I HN 0.089 nan 8.210 nan 0.000 0.484 126 I N 5.247 125.924 120.570 0.179 0.000 2.436 126 I HA 0.308 4.473 4.170 -0.008 0.000 0.289 126 I C -1.313 175.039 176.117 0.392 0.000 1.010 126 I CA -0.305 61.152 61.300 0.262 0.000 1.098 126 I CB 1.912 40.057 38.000 0.243 0.000 1.266 126 I HN 0.647 nan 8.210 nan 0.000 0.434 127 W N 8.573 129.985 121.300 0.187 0.000 2.362 127 W HA 0.544 5.200 4.660 -0.008 0.000 0.316 127 W C -1.484 175.136 176.519 0.168 0.000 1.024 127 W CA -1.064 56.363 57.345 0.136 0.000 1.270 127 W CB 1.003 30.455 29.460 -0.013 0.000 1.273 127 W HN 0.146 nan 8.180 nan 0.000 0.424 128 I N 6.160 127.040 120.570 0.516 0.000 2.412 128 I HA 0.255 4.420 4.170 -0.008 0.000 0.296 128 I C 0.104 176.268 176.117 0.079 0.000 0.987 128 I CA -0.898 60.650 61.300 0.413 0.000 1.180 128 I CB 1.328 39.776 38.000 0.746 0.000 1.340 128 I HN 0.325 nan 8.210 nan 0.000 0.455 129 H N 4.456 123.585 119.070 0.098 0.000 2.511 129 H HA 0.377 4.929 4.556 -0.008 0.000 0.328 129 H C -0.746 174.706 175.328 0.206 0.000 1.044 129 H CA -0.369 55.703 56.048 0.040 0.000 1.212 129 H CB 1.804 31.583 29.762 0.029 0.000 1.428 129 H HN 0.582 nan 8.280 nan 0.000 0.483 130 D N 0.707 121.198 120.400 0.151 0.000 10.639 130 D HA -0.219 4.417 4.640 -0.008 0.000 0.349 130 D C 0.609 177.258 176.300 0.583 0.000 3.131 130 D CA 0.453 54.691 54.000 0.397 0.000 2.623 130 D CB -0.379 40.675 40.800 0.423 0.000 1.239 130 D HN 0.676 nan 8.370 nan 0.000 0.947 131 Y N -0.132 120.460 120.300 0.487 0.000 2.574 131 Y HA 0.070 4.615 4.550 -0.008 0.000 0.294 131 Y C 1.950 178.075 175.900 0.376 0.000 1.142 131 Y CA 1.666 59.987 58.100 0.368 0.000 1.314 131 Y CB -0.775 37.693 38.460 0.013 0.000 0.991 131 Y HN 0.450 nan 8.280 nan 0.000 0.555 132 H N 0.557 119.658 119.070 0.052 0.000 2.521 132 H HA 0.104 4.655 4.556 -0.008 0.000 0.286 132 H C 0.694 176.327 175.328 0.508 0.000 1.034 132 H CA 1.463 57.717 56.048 0.344 0.000 1.278 132 H CB -0.124 29.748 29.762 0.185 0.000 1.386 132 H HN 0.416 nan 8.280 nan 0.000 0.567 133 L N 0.371 121.943 121.223 0.581 0.000 3.288 133 L HA 0.186 4.521 4.340 -0.008 0.000 0.293 133 L C 0.678 177.833 176.870 0.475 0.000 1.294 133 L CA -0.065 55.057 54.840 0.472 0.000 1.006 133 L CB 0.444 42.745 42.059 0.404 0.000 1.407 133 L HN 0.179 nan 8.230 nan 0.000 0.592 134 L N 0.746 122.234 121.223 0.443 0.000 2.043 134 L HA -0.147 4.188 4.340 -0.008 0.000 0.212 134 L C -0.537 176.511 176.870 0.297 0.000 1.075 134 L CA 1.520 56.519 54.840 0.265 0.000 0.752 134 L CB -1.275 41.063 42.059 0.465 0.000 0.891 134 L HN 0.336 nan 8.230 nan 0.000 0.432 135 P HA -0.048 nan 4.420 nan 0.000 0.257 135 P C 1.129 178.517 177.300 0.148 0.000 1.281 135 P CA 0.378 63.583 63.100 0.173 0.000 0.826 135 P CB 0.030 31.765 31.700 0.057 0.000 1.237 136 F N 1.588 121.580 119.950 0.069 0.000 2.163 136 F HA -0.024 4.499 4.527 -0.008 0.000 0.297 136 F C 2.257 178.002 175.800 -0.092 0.000 1.094 136 F CA 1.194 59.219 58.000 0.042 0.000 1.290 136 F CB -0.696 38.422 39.000 0.197 0.000 1.017 136 F HN -0.072 nan 8.300 nan 0.000 0.483 137 A N -0.565 122.055 122.820 -0.334 0.000 1.908 137 A HA -0.293 4.022 4.320 -0.008 0.000 0.218 137 A C 2.376 179.746 177.584 -0.357 0.000 1.181 137 A CA 2.014 53.690 52.037 -0.601 0.000 0.627 137 A CB -1.512 16.660 19.000 -1.380 0.000 0.818 137 A HN 0.641 nan 8.150 nan 0.000 0.445 138 H N -0.599 118.266 119.070 -0.342 0.000 2.319 138 H HA -0.128 4.423 4.556 -0.008 0.000 0.299 138 H C 1.843 177.027 175.328 -0.239 0.000 1.092 138 H CA 1.692 57.602 56.048 -0.230 0.000 1.302 138 H CB 0.083 29.755 29.762 -0.150 0.000 1.373 138 H HN 0.407 nan 8.280 nan 0.000 0.497 139 E N 0.806 120.800 120.200 -0.342 0.000 2.153 139 E HA -0.131 4.214 4.350 -0.008 0.000 0.194 139 E C 2.658 178.986 176.600 -0.453 0.000 0.988 139 E CA 0.456 56.604 56.400 -0.420 0.000 0.811 139 E CB -0.203 29.266 29.700 -0.385 0.000 0.746 139 E HN 0.553 nan 8.360 nan 0.000 0.466 140 L N 0.421 121.344 121.223 -0.499 0.000 2.072 140 L HA -0.135 4.200 4.340 -0.008 0.000 0.205 140 L C 2.487 179.192 176.870 -0.276 0.000 1.079 140 L CA 0.819 55.417 54.840 -0.404 0.000 0.752 140 L CB -0.293 41.531 42.059 -0.393 0.000 0.906 140 L HN -0.001 nan 8.230 nan 0.000 0.436 141 R N 1.163 121.508 120.500 -0.258 0.000 2.083 141 R HA -0.163 4.172 4.340 -0.008 0.000 0.237 141 R C 2.075 178.251 176.300 -0.207 0.000 1.137 141 R CA 1.439 57.425 56.100 -0.190 0.000 0.951 141 R CB -0.839 29.371 30.300 -0.151 0.000 0.851 141 R HN 0.490 nan 8.270 nan 0.000 0.434 142 K N 0.667 120.887 120.400 -0.300 0.000 2.442 142 K HA -0.071 4.244 4.320 -0.008 0.000 0.198 142 K C 1.204 177.686 176.600 -0.196 0.000 1.042 142 K CA 1.158 57.288 56.287 -0.262 0.000 0.958 142 K CB -0.027 32.264 32.500 -0.348 0.000 0.766 142 K HN 0.036 nan 8.250 nan 0.000 0.474 143 R N -0.000 120.380 120.500 -0.200 0.000 2.359 143 R HA 0.099 4.434 4.340 -0.008 0.000 0.231 143 R C 0.466 176.692 176.300 -0.124 0.000 0.913 143 R CA 0.474 56.478 56.100 -0.159 0.000 1.075 143 R CB 0.605 30.798 30.300 -0.178 0.000 1.087 143 R HN 0.534 nan 8.270 nan 0.000 0.515 144 G N 0.812 109.543 108.800 -0.116 0.000 2.132 144 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.234 144 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.234 144 G C -0.026 174.828 174.900 -0.076 0.000 0.989 144 G CA 0.141 45.190 45.100 -0.084 0.000 0.676 144 G HN 0.291 nan 8.290 nan 0.000 0.522 145 V N -0.574 119.284 119.914 -0.094 0.000 2.385 145 V HA 0.664 4.779 4.120 -0.008 0.000 0.269 145 V C 0.817 176.879 176.094 -0.054 0.000 1.043 145 V CA -0.185 62.070 62.300 -0.074 0.000 0.906 145 V CB 1.174 32.946 31.823 -0.085 0.000 0.995 145 V HN 0.140 nan 8.190 nan 0.000 0.467 146 N N 4.492 123.174 118.700 -0.031 0.000 2.280 146 N HA 0.113 4.848 4.740 -0.008 0.000 0.192 146 N C 0.507 176.019 175.510 0.003 0.000 1.109 146 N CA 0.119 53.161 53.050 -0.014 0.000 0.855 146 N CB -0.106 38.375 38.487 -0.010 0.000 0.974 146 N HN 0.749 nan 8.380 nan 0.000 0.482 147 N N 1.487 120.190 118.700 0.005 0.000 2.307 147 N HA -0.005 4.730 4.740 -0.008 0.000 0.230 147 N C 0.088 175.623 175.510 0.042 0.000 1.297 147 N CA 0.300 53.363 53.050 0.023 0.000 0.884 147 N CB 0.733 39.238 38.487 0.030 0.000 1.115 147 N HN -0.010 nan 8.380 nan 0.000 0.436 148 R N 1.240 121.769 120.500 0.048 0.000 2.484 148 R HA 0.208 4.543 4.340 -0.008 0.000 0.293 148 R C -0.256 176.112 176.300 0.112 0.000 1.023 148 R CA 0.487 56.626 56.100 0.064 0.000 1.037 148 R CB 0.025 30.346 30.300 0.034 0.000 0.951 148 R HN 0.427 nan 8.270 nan 0.000 0.418 149 I N 1.645 122.314 120.570 0.164 0.000 2.466 149 I HA 0.392 4.557 4.170 -0.008 0.000 0.289 149 I C 0.500 176.863 176.117 0.409 0.000 1.026 149 I CA -0.785 60.687 61.300 0.288 0.000 1.078 149 I CB 2.245 40.406 38.000 0.269 0.000 1.249 149 I HN 0.633 nan 8.210 nan 0.000 0.429 150 G N 4.636 113.698 108.800 0.438 0.000 2.432 150 G HA2 0.681 4.636 3.960 -0.008 0.000 0.331 150 G HA3 0.681 4.636 3.960 -0.008 0.000 0.331 150 G C -1.751 173.494 174.900 0.574 0.000 1.170 150 G CA -0.376 44.993 45.100 0.449 0.000 0.943 150 G HN 0.398 nan 8.290 nan 0.000 0.483 151 F N 1.019 121.027 119.950 0.097 0.000 2.532 151 F HA 0.773 5.295 4.527 -0.008 0.000 0.321 151 F C -1.600 174.220 175.800 0.033 0.000 1.089 151 F CA -2.016 55.843 58.000 -0.236 0.000 0.926 151 F CB 2.163 40.434 39.000 -1.215 0.000 1.168 151 F HN 0.361 nan 8.300 nan 0.000 0.459 152 F N 7.241 126.648 119.950 -0.905 0.000 2.477 152 F HA 0.500 5.022 4.527 -0.008 0.000 0.335 152 F C -1.659 173.506 175.800 -1.059 0.000 1.130 152 F CA -0.842 56.697 58.000 -0.768 0.000 0.948 152 F CB 1.125 39.802 39.000 -0.538 0.000 1.154 152 F HN 0.398 nan 8.300 nan 0.000 0.439 153 L N 7.128 127.560 121.223 -1.319 0.000 2.265 153 L HA 0.242 4.577 4.340 -0.008 0.000 0.288 153 L C 0.637 177.163 176.870 -0.574 0.000 1.058 153 L CA -0.203 54.278 54.840 -0.600 0.000 0.809 153 L CB 0.771 42.770 42.059 -0.101 0.000 1.179 153 L HN 0.802 nan 8.230 nan 0.000 0.429 154 H N 5.450 124.552 119.070 0.053 0.000 2.551 154 H HA 0.114 4.665 4.556 -0.008 0.000 0.266 154 H C 0.437 175.935 175.328 0.283 0.000 0.964 154 H CA 0.381 56.610 56.048 0.302 0.000 1.180 154 H CB 0.780 30.811 29.762 0.449 0.000 1.408 154 H HN 0.576 nan 8.280 nan 0.000 0.563 155 I N -1.639 119.137 120.570 0.344 0.000 3.133 155 I HA 0.526 4.691 4.170 -0.008 0.000 0.311 155 I C -2.817 173.385 176.117 0.141 0.000 1.072 155 I CA -2.891 58.527 61.300 0.196 0.000 1.015 155 I CB 1.786 39.826 38.000 0.067 0.000 1.233 155 I HN -0.328 nan 8.210 nan 0.000 0.473 156 P HA 0.187 nan 4.420 nan 0.000 0.272 156 P C -1.390 175.946 177.300 0.060 0.000 1.223 156 P CA 0.180 63.304 63.100 0.040 0.000 0.784 156 P CB 0.282 31.954 31.700 -0.048 0.000 0.923 157 F N 3.702 123.622 119.950 -0.050 0.000 2.411 157 F HA 0.427 4.949 4.527 -0.008 0.000 0.352 157 F C -2.120 173.488 175.800 -0.320 0.000 1.123 157 F CA -2.527 55.300 58.000 -0.289 0.000 1.044 157 F CB 1.347 40.268 39.000 -0.131 0.000 1.135 157 F HN 0.201 nan 8.300 nan 0.000 0.461 158 P HA 0.146 nan 4.420 nan 0.000 0.277 158 P C -0.679 176.540 177.300 -0.135 0.000 1.240 158 P CA -0.300 62.535 63.100 -0.442 0.000 0.798 158 P CB 0.866 32.065 31.700 -0.836 0.000 0.979 159 T N 2.075 116.616 114.554 -0.021 0.000 2.856 159 T HA 0.021 4.366 4.350 -0.008 0.000 0.329 159 T C -1.516 173.186 174.700 0.004 0.000 1.094 159 T CA -0.705 61.412 62.100 0.029 0.000 1.112 159 T CB -0.983 67.936 68.868 0.085 0.000 1.009 159 T HN 0.329 nan 8.240 nan 0.000 0.550 160 P HA -0.135 nan 4.420 nan 0.000 0.216 160 P C 1.575 178.858 177.300 -0.028 0.000 1.150 160 P CA 0.983 64.104 63.100 0.035 0.000 0.843 160 P CB 0.074 31.777 31.700 0.005 0.000 0.787 161 E N -1.328 118.847 120.200 -0.043 0.000 2.268 161 E HA -0.106 4.239 4.350 -0.008 0.000 0.195 161 E C 1.814 178.350 176.600 -0.108 0.000 0.995 161 E CA 0.949 57.307 56.400 -0.070 0.000 0.836 161 E CB -0.355 29.320 29.700 -0.041 0.000 0.763 161 E HN 0.335 nan 8.360 nan 0.000 0.491 162 I N -0.733 119.758 120.570 -0.132 0.000 2.685 162 I HA -0.101 4.064 4.170 -0.008 0.000 0.251 162 I C 1.958 177.960 176.117 -0.191 0.000 1.102 162 I CA 0.178 61.352 61.300 -0.210 0.000 1.442 162 I CB -0.267 37.492 38.000 -0.402 0.000 1.194 162 I HN -0.057 nan 8.210 nan 0.000 0.448 163 F N 2.180 121.950 119.950 -0.299 0.000 2.120 163 F HA -0.264 4.258 4.527 -0.008 0.000 0.300 163 F C 2.058 177.726 175.800 -0.221 0.000 1.095 163 F CA 1.691 59.545 58.000 -0.244 0.000 1.249 163 F CB -0.367 38.534 39.000 -0.165 0.000 0.995 163 F HN 0.119 nan 8.300 nan 0.000 0.480 164 N N 0.396 118.932 118.700 -0.272 0.000 2.550 164 N HA -0.001 4.734 4.740 -0.008 0.000 0.186 164 N C 1.694 176.819 175.510 -0.641 0.000 1.110 164 N CA 0.856 53.484 53.050 -0.703 0.000 0.912 164 N CB -0.472 37.639 38.487 -0.627 0.000 0.968 164 N HN 0.405 nan 8.380 nan 0.000 0.448 165 A N 0.068 122.640 122.820 -0.414 0.000 2.067 165 A HA 0.036 4.351 4.320 -0.008 0.000 0.217 165 A C 0.604 177.978 177.584 -0.350 0.000 1.156 165 A CA 0.186 52.027 52.037 -0.326 0.000 0.683 165 A CB -0.100 18.761 19.000 -0.233 0.000 0.808 165 A HN 0.078 nan 8.150 nan 0.000 0.455 166 L N 0.384 121.359 121.223 -0.412 0.000 2.477 166 L HA 0.173 4.508 4.340 -0.008 0.000 0.272 166 L C -1.530 175.097 176.870 -0.405 0.000 1.157 166 L CA -1.540 53.058 54.840 -0.403 0.000 0.889 166 L CB 0.510 42.321 42.059 -0.414 0.000 1.158 166 L HN 0.043 nan 8.230 nan 0.000 0.473 167 P HA -0.100 nan 4.420 nan 0.000 0.221 167 P C 1.114 178.128 177.300 -0.476 0.000 1.145 167 P CA 1.072 63.788 63.100 -0.639 0.000 0.795 167 P CB 0.361 31.309 31.700 -1.252 0.000 0.775 168 T N -2.257 111.976 114.554 -0.535 0.000 3.129 168 T HA 0.084 4.430 4.350 -0.008 0.000 0.267 168 T C 1.150 175.657 174.700 -0.323 0.000 1.018 168 T CA -0.496 61.249 62.100 -0.592 0.000 0.903 168 T CB -0.631 67.513 68.868 -1.205 0.000 1.067 168 T HN 0.126 nan 8.240 nan 0.000 0.549 169 Y N 1.758 121.843 120.300 -0.358 0.000 2.193 169 Y HA -0.210 4.335 4.550 -0.008 0.000 0.285 169 Y C 1.919 177.882 175.900 0.105 0.000 1.166 169 Y CA 1.901 59.817 58.100 -0.307 0.000 1.181 169 Y CB -0.517 37.608 38.460 -0.558 0.000 0.976 169 Y HN 0.244 nan 8.280 nan 0.000 0.520 170 D N -0.403 119.423 120.400 -0.956 0.000 2.117 170 D HA -0.151 4.484 4.640 -0.008 0.000 0.198 170 D C 1.790 177.977 176.300 -0.188 0.000 0.982 170 D CA 1.812 55.413 54.000 -0.665 0.000 0.828 170 D CB -1.155 39.217 40.800 -0.714 0.000 0.967 170 D HN 0.449 nan 8.370 nan 0.000 0.464 171 T N 0.924 115.393 114.554 -0.141 0.000 2.746 171 T HA -0.085 4.260 4.350 -0.008 0.000 0.267 171 T C 1.835 176.621 174.700 0.144 0.000 1.039 171 T CA 0.631 62.733 62.100 0.004 0.000 1.142 171 T CB -0.232 68.725 68.868 0.148 0.000 0.866 171 T HN 0.011 nan 8.240 nan 0.000 0.444 172 L N 0.828 122.215 121.223 0.275 0.000 2.012 172 L HA -0.022 4.313 4.340 -0.008 0.000 0.210 172 L C 2.348 179.490 176.870 0.453 0.000 1.073 172 L CA 1.517 56.640 54.840 0.471 0.000 0.748 172 L CB -1.297 41.153 42.059 0.652 0.000 0.891 172 L HN 0.314 nan 8.230 nan 0.000 0.431 173 L N -1.191 120.304 121.223 0.453 0.000 2.056 173 L HA -0.204 4.131 4.340 -0.008 0.000 0.207 173 L C 2.419 179.475 176.870 0.310 0.000 1.078 173 L CA 1.032 56.144 54.840 0.453 0.000 0.749 173 L CB -0.516 41.812 42.059 0.448 0.000 0.901 173 L HN 0.308 nan 8.230 nan 0.000 0.433 174 E N -0.096 120.124 120.200 0.033 0.000 2.085 174 E HA -0.277 4.068 4.350 -0.008 0.000 0.194 174 E C 2.256 178.737 176.600 -0.198 0.000 0.994 174 E CA 1.345 57.508 56.400 -0.395 0.000 0.801 174 E CB -0.080 29.219 29.700 -0.667 0.000 0.743 174 E HN 0.561 nan 8.360 nan 0.000 0.453 175 Q N 0.191 119.923 119.800 -0.113 0.000 2.187 175 Q HA -0.036 4.300 4.340 -0.008 0.000 0.199 175 Q C 2.323 178.347 176.000 0.039 0.000 0.957 175 Q CA 0.518 56.249 55.803 -0.119 0.000 0.857 175 Q CB 0.049 28.742 28.738 -0.076 0.000 0.929 175 Q HN 0.282 nan 8.270 nan 0.000 0.453 176 L N -0.078 121.243 121.223 0.164 0.000 2.129 176 L HA -0.241 4.095 4.340 -0.008 0.000 0.212 176 L C 1.995 178.932 176.870 0.111 0.000 1.087 176 L CA 0.699 55.660 54.840 0.202 0.000 0.757 176 L CB -0.302 41.896 42.059 0.232 0.000 0.896 176 L HN 0.360 nan 8.230 nan 0.000 0.434 177 C N -0.422 118.895 119.300 0.028 0.000 2.539 177 C HA -0.042 4.413 4.460 -0.008 0.000 0.271 177 C C 1.896 176.905 174.990 0.032 0.000 1.412 177 C CA -0.137 58.794 59.018 -0.144 0.000 1.729 177 C CB -1.148 26.608 27.740 0.026 0.000 1.739 177 C HN 0.466 nan 8.230 nan 0.000 0.570 178 D N -0.625 119.785 120.400 0.016 0.000 2.348 178 D HA 0.042 4.678 4.640 -0.008 0.000 0.211 178 D C 0.352 176.621 176.300 -0.053 0.000 0.998 178 D CA 0.433 54.427 54.000 -0.010 0.000 0.873 178 D CB 0.020 40.795 40.800 -0.041 0.000 0.925 178 D HN 0.445 nan 8.370 nan 0.000 0.524 179 Y N 1.648 121.994 120.300 0.077 0.000 2.480 179 Y HA -0.024 4.521 4.550 -0.008 0.000 0.338 179 Y C 1.741 177.745 175.900 0.173 0.000 1.220 179 Y CA 0.169 58.344 58.100 0.124 0.000 1.430 179 Y CB 0.673 39.208 38.460 0.125 0.000 1.311 179 Y HN -0.148 nan 8.280 nan 0.000 0.575 180 D N 1.248 121.845 120.400 0.329 0.000 2.289 180 D HA 0.017 4.652 4.640 -0.008 0.000 0.207 180 D C -0.341 176.123 176.300 0.272 0.000 0.966 180 D CA 0.921 55.080 54.000 0.265 0.000 0.868 180 D CB 0.488 41.385 40.800 0.161 0.000 0.943 180 D HN 0.204 nan 8.370 nan 0.000 0.514 181 L N 0.773 122.154 121.223 0.264 0.000 2.470 181 L HA 0.382 4.717 4.340 -0.008 0.000 0.268 181 L C -1.918 175.054 176.870 0.171 0.000 0.964 181 L CA -0.523 54.410 54.840 0.155 0.000 0.839 181 L CB 1.999 43.997 42.059 -0.101 0.000 1.276 181 L HN -0.257 nan 8.230 nan 0.000 0.403 182 L N 4.786 126.111 121.223 0.170 0.000 2.349 182 L HA 0.840 5.175 4.340 -0.008 0.000 0.278 182 L C 0.290 177.124 176.870 -0.061 0.000 0.996 182 L CA -0.455 54.383 54.840 -0.003 0.000 0.825 182 L CB 1.987 43.971 42.059 -0.126 0.000 1.243 182 L HN 0.777 nan 8.230 nan 0.000 0.412 183 G N 2.146 110.872 108.800 -0.124 0.000 2.416 183 G HA2 0.763 4.718 3.960 -0.008 0.000 0.329 183 G HA3 0.763 4.718 3.960 -0.008 0.000 0.329 183 G C -1.313 173.288 174.900 -0.499 0.000 1.173 183 G CA -0.224 45.007 45.100 0.218 0.000 0.929 183 G HN 0.264 nan 8.290 nan 0.000 0.475 184 F N -0.677 119.381 119.950 0.179 0.000 2.620 184 F HA 0.386 4.908 4.527 -0.008 0.000 0.320 184 F C 1.393 177.289 175.800 0.159 0.000 1.069 184 F CA -0.923 57.037 58.000 -0.067 0.000 0.953 184 F CB 2.276 41.297 39.000 0.034 0.000 1.322 184 F HN 0.314 nan 8.300 nan 0.000 0.479 185 Q N 0.041 120.024 119.800 0.305 0.000 2.172 185 Q HA 0.021 4.356 4.340 -0.008 0.000 0.200 185 Q C 0.514 176.716 176.000 0.336 0.000 0.964 185 Q CA 1.348 57.401 55.803 0.417 0.000 0.855 185 Q CB 0.012 28.944 28.738 0.323 0.000 0.918 185 Q HN 0.812 nan 8.270 nan 0.000 0.444 186 T N -3.707 111.005 114.554 0.264 0.000 2.883 186 T HA 0.318 4.663 4.350 -0.008 0.000 0.296 186 T C 0.573 175.348 174.700 0.125 0.000 1.117 186 T CA -0.690 61.516 62.100 0.178 0.000 1.006 186 T CB 2.204 71.152 68.868 0.135 0.000 1.191 186 T HN -0.128 nan 8.240 nan 0.000 0.508 187 E N 0.963 121.212 120.200 0.082 0.000 2.118 187 E HA -0.154 4.191 4.350 -0.008 0.000 0.195 187 E C 1.631 178.224 176.600 -0.011 0.000 0.992 187 E CA 1.801 58.221 56.400 0.033 0.000 0.804 187 E CB -0.342 29.375 29.700 0.030 0.000 0.741 187 E HN 0.595 nan 8.360 nan 0.000 0.458 188 N N 0.985 119.691 118.700 0.009 0.000 2.223 188 N HA -0.126 4.609 4.740 -0.008 0.000 0.185 188 N C 1.074 176.559 175.510 -0.043 0.000 1.016 188 N CA 1.346 54.393 53.050 -0.006 0.000 0.863 188 N CB -0.277 38.227 38.487 0.028 0.000 0.983 188 N HN 0.326 nan 8.380 nan 0.000 0.429 189 D N 0.526 120.905 120.400 -0.036 0.000 2.097 189 D HA -0.138 4.497 4.640 -0.008 0.000 0.197 189 D C 1.963 177.927 176.300 -0.560 0.000 0.984 189 D CA 0.672 54.610 54.000 -0.102 0.000 0.826 189 D CB -0.111 40.751 40.800 0.104 0.000 0.973 189 D HN 0.297 nan 8.370 nan 0.000 0.460 190 R N 0.322 120.406 120.500 -0.693 0.000 2.083 190 R HA -0.146 4.189 4.340 -0.008 0.000 0.237 190 R C 2.200 178.209 176.300 -0.486 0.000 1.137 190 R CA 0.872 56.381 56.100 -0.986 0.000 0.951 190 R CB -0.219 29.891 30.300 -0.318 0.000 0.851 190 R HN 0.044 nan 8.270 nan 0.000 0.434 191 L N 0.629 121.694 121.223 -0.264 0.000 2.083 191 L HA -0.072 4.263 4.340 -0.008 0.000 0.209 191 L C 2.471 179.216 176.870 -0.208 0.000 1.083 191 L CA 2.004 56.740 54.840 -0.174 0.000 0.752 191 L CB -1.123 40.880 42.059 -0.094 0.000 0.899 191 L HN 0.302 nan 8.230 nan 0.000 0.433 192 A N -1.190 121.508 122.820 -0.204 0.000 1.898 192 A HA -0.260 4.055 4.320 -0.008 0.000 0.216 192 A C 2.271 179.673 177.584 -0.304 0.000 1.181 192 A CA 1.498 53.452 52.037 -0.138 0.000 0.620 192 A CB -0.956 18.058 19.000 0.024 0.000 0.819 192 A HN 0.394 nan 8.150 nan 0.000 0.442 193 F N 0.881 120.329 119.950 -0.836 0.000 2.065 193 F HA -0.205 4.317 4.527 -0.008 0.000 0.298 193 F C 1.865 177.305 175.800 -0.599 0.000 1.112 193 F CA 1.994 59.234 58.000 -1.267 0.000 1.212 193 F CB -0.467 37.682 39.000 -1.418 0.000 0.975 193 F HN 0.144 nan 8.300 nan 0.000 0.476 194 L N -0.055 120.777 121.223 -0.652 0.000 2.083 194 L HA -0.219 4.116 4.340 -0.008 0.000 0.209 194 L C 2.139 178.753 176.870 -0.427 0.000 1.083 194 L CA 1.705 56.200 54.840 -0.575 0.000 0.752 194 L CB -0.887 40.987 42.059 -0.310 0.000 0.899 194 L HN 0.135 nan 8.230 nan 0.000 0.433 195 D N -0.625 119.587 120.400 -0.312 0.000 2.104 195 D HA -0.183 4.452 4.640 -0.008 0.000 0.194 195 D C 2.247 178.437 176.300 -0.183 0.000 0.994 195 D CA 1.387 55.267 54.000 -0.200 0.000 0.830 195 D CB -0.050 40.669 40.800 -0.136 0.000 0.959 195 D HN 0.321 nan 8.370 nan 0.000 0.452 196 C N -0.189 118.979 119.300 -0.219 0.000 2.429 196 C HA -0.066 4.389 4.460 -0.008 0.000 0.277 196 C C 2.587 177.501 174.990 -0.127 0.000 1.262 196 C CA -0.012 58.947 59.018 -0.100 0.000 1.733 196 C CB -1.002 26.685 27.740 -0.088 0.000 2.010 196 C HN 0.375 nan 8.230 nan 0.000 0.483 197 L N 1.155 122.145 121.223 -0.389 0.000 2.046 197 L HA -0.107 4.228 4.340 -0.008 0.000 0.208 197 L C 2.556 179.280 176.870 -0.244 0.000 1.077 197 L CA 1.948 56.577 54.840 -0.352 0.000 0.747 197 L CB -0.791 40.900 42.059 -0.613 0.000 0.896 197 L HN 0.218 nan 8.230 nan 0.000 0.432 198 S N -0.430 115.128 115.700 -0.236 0.000 2.423 198 S HA -0.113 4.352 4.470 -0.008 0.000 0.231 198 S C 1.763 176.299 174.600 -0.106 0.000 1.014 198 S CA 0.896 58.993 58.200 -0.170 0.000 0.965 198 S CB -0.440 62.670 63.200 -0.149 0.000 0.785 198 S HN 0.523 nan 8.310 nan 0.000 0.495 199 N N 1.041 119.702 118.700 -0.065 0.000 2.396 199 N HA 0.069 4.804 4.740 -0.008 0.000 0.180 199 N C 1.489 177.021 175.510 0.036 0.000 1.028 199 N CA 0.526 53.572 53.050 -0.007 0.000 0.893 199 N CB -0.030 38.470 38.487 0.021 0.000 0.967 199 N HN 0.355 nan 8.380 nan 0.000 0.440 200 L N -0.782 120.468 121.223 0.044 0.000 2.316 200 L HA 0.104 4.439 4.340 -0.008 0.000 0.207 200 L C 0.443 177.312 176.870 -0.002 0.000 1.070 200 L CA 0.923 55.823 54.840 0.099 0.000 0.820 200 L CB 0.394 42.567 42.059 0.190 0.000 0.992 200 L HN -0.034 nan 8.230 nan 0.000 0.466 201 T N -0.971 113.483 114.554 -0.167 0.000 2.843 201 T HA 0.250 4.595 4.350 -0.008 0.000 0.302 201 T C -0.771 173.741 174.700 -0.313 0.000 1.232 201 T CA -0.636 61.266 62.100 -0.331 0.000 1.009 201 T CB 1.875 70.225 68.868 -0.863 0.000 1.254 201 T HN 0.071 nan 8.240 nan 0.000 0.504 202 R N 2.073 122.407 120.500 -0.277 0.000 2.404 202 R HA 0.434 4.769 4.340 -0.008 0.000 0.315 202 R C -0.282 175.885 176.300 -0.221 0.000 1.032 202 R CA -0.157 55.825 56.100 -0.195 0.000 0.992 202 R CB 0.021 30.240 30.300 -0.135 0.000 0.959 202 R HN 0.429 nan 8.270 nan 0.000 0.428 203 V N 3.428 123.241 119.914 -0.169 0.000 2.435 203 V HA 0.452 4.567 4.120 -0.008 0.000 0.290 203 V C -0.501 175.554 176.094 -0.065 0.000 1.030 203 V CA -0.312 61.916 62.300 -0.119 0.000 0.881 203 V CB 2.099 33.853 31.823 -0.115 0.000 0.983 203 V HN 0.718 nan 8.190 nan 0.000 0.445 204 T N 5.174 119.702 114.554 -0.043 0.000 2.767 204 T HA 0.543 4.888 4.350 -0.008 0.000 0.284 204 T C -0.125 174.561 174.700 -0.024 0.000 0.973 204 T CA -0.096 61.983 62.100 -0.036 0.000 0.996 204 T CB 1.098 69.943 68.868 -0.039 0.000 0.927 204 T HN 0.912 nan 8.240 nan 0.000 0.456 205 T N 4.169 118.710 114.554 -0.021 0.000 2.841 205 T HA 0.528 4.873 4.350 -0.008 0.000 0.283 205 T C -0.272 174.371 174.700 -0.095 0.000 1.000 205 T CA -0.759 61.319 62.100 -0.037 0.000 0.977 205 T CB 1.388 70.300 68.868 0.074 0.000 0.979 205 T HN 0.314 nan 8.240 nan 0.000 0.446 206 R N 1.471 121.872 120.500 -0.166 0.000 2.599 206 R HA 0.444 4.779 4.340 -0.008 0.000 0.295 206 R C -0.178 176.035 176.300 -0.145 0.000 0.963 206 R CA -0.440 55.582 56.100 -0.130 0.000 0.883 206 R CB 1.545 31.773 30.300 -0.120 0.000 1.171 206 R HN 0.877 nan 8.270 nan 0.000 0.450 207 S N 1.911 117.554 115.700 -0.096 0.000 3.559 207 S HA -0.319 4.146 4.470 -0.008 0.000 0.369 207 S C 0.874 175.419 174.600 -0.092 0.000 0.987 207 S CA 0.945 59.095 58.200 -0.083 0.000 1.187 207 S CB -1.187 61.964 63.200 -0.081 0.000 0.914 207 S HN 1.037 nan 8.310 nan 0.000 0.480 208 A N -0.475 122.299 122.820 -0.077 0.000 3.870 208 A HA -0.357 3.958 4.320 -0.008 0.000 0.246 208 A C 1.322 178.886 177.584 -0.032 0.000 0.669 208 A CA 2.102 54.120 52.037 -0.031 0.000 1.221 208 A CB -1.351 17.641 19.000 -0.014 0.000 1.199 208 A HN 0.635 nan 8.150 nan 0.000 0.685 209 K N -1.228 119.064 120.400 -0.179 0.000 2.477 209 K HA 0.326 4.641 4.320 -0.008 0.000 0.208 209 K C 0.138 176.422 176.600 -0.527 0.000 1.117 209 K CA 0.802 56.980 56.287 -0.181 0.000 1.039 209 K CB 1.019 33.489 32.500 -0.050 0.000 0.937 209 K HN 0.399 nan 8.250 nan 0.000 0.570 210 S N 1.131 116.366 115.700 -0.775 0.000 2.552 210 S HA 0.375 4.840 4.470 -0.008 0.000 0.314 210 S C -1.201 172.872 174.600 -0.879 0.000 1.099 210 S CA -0.674 57.119 58.200 -0.679 0.000 1.070 210 S CB 0.437 63.443 63.200 -0.323 0.000 0.998 210 S HN 0.181 nan 8.310 nan 0.000 0.474 211 H N 1.832 120.640 119.070 -0.437 0.000 2.946 211 H HA 0.541 5.092 4.556 -0.008 0.000 0.365 211 H C -0.889 174.130 175.328 -0.516 0.000 1.197 211 H CA -0.720 54.985 56.048 -0.572 0.000 1.131 211 H CB 1.850 31.010 29.762 -1.004 0.000 1.849 211 H HN 0.469 nan 8.280 nan 0.000 0.555 212 T N 1.037 115.508 114.554 -0.139 0.000 2.921 212 T HA 0.646 4.991 4.350 -0.008 0.000 0.297 212 T C -0.800 173.964 174.700 0.108 0.000 1.013 212 T CA -0.657 61.456 62.100 0.021 0.000 0.990 212 T CB 1.644 70.522 68.868 0.016 0.000 1.023 212 T HN 0.758 nan 8.240 nan 0.000 0.447 213 A N 2.276 125.269 122.820 0.287 0.000 2.422 213 A HA 0.664 4.979 4.320 -0.008 0.000 0.302 213 A C -0.348 177.381 177.584 0.242 0.000 1.041 213 A CA -0.704 51.379 52.037 0.076 0.000 0.708 213 A CB 0.771 19.759 19.000 -0.020 0.000 1.257 213 A HN 0.956 nan 8.150 nan 0.000 0.414 214 W N 1.646 123.011 121.300 0.108 0.000 5.271 214 W HA -0.266 4.389 4.660 -0.008 0.000 0.364 214 W C 1.272 177.841 176.519 0.084 0.000 1.342 214 W CA 1.594 58.987 57.345 0.080 0.000 0.899 214 W CB -1.764 27.737 29.460 0.068 0.000 2.450 214 W HN 2.357 nan 8.180 nan 0.000 1.508 215 G N -0.627 108.308 108.800 0.226 0.000 2.184 215 G HA2 -0.355 3.600 3.960 -0.008 0.000 0.264 215 G HA3 -0.355 3.600 3.960 -0.008 0.000 0.264 215 G C 0.467 175.485 174.900 0.197 0.000 0.975 215 G CA 0.858 46.063 45.100 0.174 0.000 0.642 215 G HN 0.300 nan 8.290 nan 0.000 0.536 216 K N 0.906 121.478 120.400 0.287 0.000 2.227 216 K HA 0.655 4.970 4.320 -0.008 0.000 0.280 216 K C 0.408 177.233 176.600 0.376 0.000 1.041 216 K CA 0.200 56.676 56.287 0.316 0.000 0.905 216 K CB 1.622 34.344 32.500 0.371 0.000 1.068 216 K HN 0.439 nan 8.250 nan 0.000 0.470 217 A N 3.877 126.865 122.820 0.279 0.000 2.309 217 A HA 0.706 5.021 4.320 -0.008 0.000 0.298 217 A C -0.622 177.169 177.584 0.346 0.000 1.165 217 A CA -0.499 51.661 52.037 0.206 0.000 0.821 217 A CB -0.164 18.890 19.000 0.090 0.000 1.102 217 A HN 0.715 nan 8.150 nan 0.000 0.500 218 F N -0.175 119.883 119.950 0.180 0.000 2.693 218 F HA 0.766 5.288 4.527 -0.008 0.000 0.309 218 F C -0.659 175.278 175.800 0.229 0.000 1.129 218 F CA -1.137 56.989 58.000 0.210 0.000 0.948 218 F CB 1.314 40.478 39.000 0.274 0.000 1.315 218 F HN 0.523 nan 8.300 nan 0.000 0.447 219 R N 0.617 121.292 120.500 0.292 0.000 2.787 219 R HA 0.761 5.096 4.340 -0.008 0.000 0.271 219 R C -0.907 175.640 176.300 0.411 0.000 0.993 219 R CA -0.784 55.426 56.100 0.183 0.000 0.993 219 R CB 2.390 32.721 30.300 0.052 0.000 1.155 219 R HN 0.946 nan 8.270 nan 0.000 0.486 220 T N -1.469 113.328 114.554 0.405 0.000 2.932 220 T HA 0.653 4.998 4.350 -0.008 0.000 0.289 220 T C -0.596 174.265 174.700 0.269 0.000 1.039 220 T CA -0.842 61.530 62.100 0.454 0.000 1.024 220 T CB 2.327 71.559 68.868 0.607 0.000 1.090 220 T HN 0.534 nan 8.240 nan 0.000 0.496 221 E N 0.090 120.462 120.200 0.286 0.000 2.401 221 E HA 0.536 4.881 4.350 -0.008 0.000 0.280 221 E C -2.045 174.606 176.600 0.085 0.000 1.039 221 E CA -0.784 55.641 56.400 0.041 0.000 0.814 221 E CB 1.981 31.556 29.700 -0.208 0.000 1.275 221 E HN 0.609 nan 8.360 nan 0.000 0.448 222 V N 3.545 123.380 119.914 -0.132 0.000 2.370 222 V HA 0.485 4.600 4.120 -0.008 0.000 0.283 222 V C -1.071 174.938 176.094 -0.142 0.000 1.023 222 V CA -0.390 61.942 62.300 0.053 0.000 0.857 222 V CB 0.752 32.631 31.823 0.093 0.000 0.985 222 V HN 0.589 nan 8.190 nan 0.000 0.443 223 Y N 5.653 126.239 120.300 0.478 0.000 2.594 223 Y HA 0.403 4.948 4.550 -0.008 0.000 0.338 223 Y C -2.577 173.760 175.900 0.728 0.000 1.019 223 Y CA -2.824 55.569 58.100 0.488 0.000 1.306 223 Y CB 1.570 40.180 38.460 0.251 0.000 1.094 223 Y HN 0.482 nan 8.280 nan 0.000 0.534 224 P HA 0.097 nan 4.420 nan 0.000 0.276 224 P C 0.262 177.745 177.300 0.305 0.000 1.264 224 P CA 0.090 63.462 63.100 0.453 0.000 0.769 224 P CB 0.839 32.717 31.700 0.297 0.000 0.840 225 I N 2.714 123.296 120.570 0.020 0.000 2.754 225 I HA 0.333 4.498 4.170 -0.008 0.000 0.285 225 I C 0.885 176.842 176.117 -0.266 0.000 1.166 225 I CA 0.822 61.708 61.300 -0.691 0.000 1.417 225 I CB 0.498 38.014 38.000 -0.806 0.000 1.382 225 I HN 0.447 nan 8.210 nan 0.000 0.588 226 G N 6.251 114.881 108.800 -0.283 0.000 3.166 226 G HA2 0.613 4.568 3.960 -0.008 0.000 0.267 226 G HA3 0.613 4.568 3.960 -0.008 0.000 0.267 226 G C -1.572 173.297 174.900 -0.052 0.000 1.256 226 G CA -0.536 44.526 45.100 -0.062 0.000 0.859 226 G HN 0.495 nan 8.290 nan 0.000 0.590 227 I N -0.893 119.687 120.570 0.017 0.000 3.108 227 I HA 0.437 4.602 4.170 -0.008 0.000 0.312 227 I C -0.513 175.635 176.117 0.052 0.000 1.095 227 I CA -0.849 60.470 61.300 0.032 0.000 1.000 227 I CB 2.562 40.589 38.000 0.044 0.000 1.229 227 I HN 0.473 nan 8.210 nan 0.000 0.454 228 E N 4.240 124.472 120.200 0.054 0.000 2.042 228 E HA 0.295 4.640 4.350 -0.008 0.000 0.260 228 E C -1.982 174.648 176.600 0.050 0.000 0.975 228 E CA -1.696 54.739 56.400 0.058 0.000 0.799 228 E CB 1.026 30.761 29.700 0.058 0.000 1.131 228 E HN 0.262 nan 8.360 nan 0.000 0.423 229 P HA -0.218 nan 4.420 nan 0.000 0.217 229 P C 1.029 178.349 177.300 0.033 0.000 1.150 229 P CA 1.131 64.253 63.100 0.036 0.000 0.832 229 P CB 0.272 31.989 31.700 0.028 0.000 0.787 230 K N 0.007 120.427 120.400 0.034 0.000 2.062 230 K HA -0.122 4.193 4.320 -0.008 0.000 0.205 230 K C 1.957 178.574 176.600 0.029 0.000 1.051 230 K CA 1.449 57.753 56.287 0.029 0.000 0.941 230 K CB -1.154 31.364 32.500 0.031 0.000 0.719 230 K HN 0.063 nan 8.250 nan 0.000 0.440 231 E N 1.383 121.604 120.200 0.034 0.000 2.047 231 E HA -0.039 4.306 4.350 -0.008 0.000 0.191 231 E C 2.004 178.622 176.600 0.030 0.000 0.987 231 E CA 0.704 57.124 56.400 0.033 0.000 0.799 231 E CB -0.113 29.611 29.700 0.040 0.000 0.752 231 E HN 0.176 nan 8.360 nan 0.000 0.449 232 I N 0.787 121.379 120.570 0.037 0.000 2.226 232 I HA -0.206 3.959 4.170 -0.008 0.000 0.245 232 I C 2.292 178.422 176.117 0.021 0.000 1.100 232 I CA 1.414 62.739 61.300 0.040 0.000 1.374 232 I CB -1.633 36.403 38.000 0.060 0.000 1.057 232 I HN 0.141 nan 8.210 nan 0.000 0.413 233 A N 0.490 123.319 122.820 0.016 0.000 1.930 233 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 233 A C 2.431 180.012 177.584 -0.005 0.000 1.175 233 A CA 1.463 53.499 52.037 -0.000 0.000 0.627 233 A CB -0.460 18.544 19.000 0.007 0.000 0.815 233 A HN 0.319 nan 8.150 nan 0.000 0.443 234 K N -0.609 119.794 120.400 0.005 0.000 1.985 234 K HA -0.199 4.116 4.320 -0.008 0.000 0.210 234 K C 2.399 179.000 176.600 0.001 0.000 1.047 234 K CA 1.871 58.162 56.287 0.005 0.000 0.932 234 K CB -0.235 32.272 32.500 0.012 0.000 0.716 234 K HN 0.615 nan 8.250 nan 0.000 0.439 235 Q N -0.305 119.496 119.800 0.003 0.000 2.077 235 Q HA -0.198 4.137 4.340 -0.008 0.000 0.206 235 Q C 2.057 178.046 176.000 -0.017 0.000 0.989 235 Q CA 1.828 57.629 55.803 -0.003 0.000 0.853 235 Q CB -0.210 28.529 28.738 0.000 0.000 0.907 235 Q HN 0.365 nan 8.270 nan 0.000 0.418 236 A N 0.669 123.471 122.820 -0.031 0.000 1.969 236 A HA -0.027 4.288 4.320 -0.008 0.000 0.218 236 A C 2.153 179.684 177.584 -0.088 0.000 1.169 236 A CA 1.452 53.444 52.037 -0.075 0.000 0.635 236 A CB -0.502 18.445 19.000 -0.088 0.000 0.810 236 A HN 0.387 nan 8.150 nan 0.000 0.445 237 A N -0.337 122.456 122.820 -0.046 0.000 2.169 237 A HA 0.443 4.758 4.320 -0.008 0.000 0.212 237 A C 1.460 179.061 177.584 0.030 0.000 1.153 237 A CA 0.680 52.708 52.037 -0.016 0.000 0.756 237 A CB -0.881 18.112 19.000 -0.013 0.000 0.813 237 A HN 0.692 nan 8.150 nan 0.000 0.471 238 G N 1.093 109.907 108.800 0.023 0.000 2.544 238 G HA2 0.422 4.377 3.960 -0.008 0.000 0.242 238 G HA3 0.422 4.377 3.960 -0.008 0.000 0.242 238 G C -2.284 172.649 174.900 0.055 0.000 1.247 238 G CA -0.864 44.255 45.100 0.031 0.000 0.840 238 G HN 0.226 nan 8.290 nan 0.000 0.578 239 P HA 0.066 nan 4.420 nan 0.000 0.266 239 P C 0.107 177.426 177.300 0.030 0.000 1.195 239 P CA -0.071 63.050 63.100 0.034 0.000 0.768 239 P CB 0.907 32.613 31.700 0.010 0.000 0.838 240 L N 4.733 125.971 121.223 0.025 0.000 2.452 240 L HA 0.217 4.552 4.340 -0.008 0.000 0.267 240 L C -1.454 175.410 176.870 -0.009 0.000 1.188 240 L CA -1.828 53.020 54.840 0.013 0.000 0.821 240 L CB -0.465 41.587 42.059 -0.012 0.000 1.102 240 L HN 0.311 nan 8.230 nan 0.000 0.470 241 P HA 0.005 nan 4.420 nan 0.000 0.266 241 P C -2.228 175.058 177.300 -0.024 0.000 1.193 241 P CA -1.037 62.050 63.100 -0.021 0.000 0.770 241 P CB -0.041 31.643 31.700 -0.026 0.000 0.836 242 P HA -0.213 nan 4.420 nan 0.000 0.217 242 P C 1.364 178.649 177.300 -0.025 0.000 1.158 242 P CA 2.161 65.246 63.100 -0.026 0.000 0.887 242 P CB -0.102 31.585 31.700 -0.022 0.000 0.792 243 K N -1.647 118.741 120.400 -0.021 0.000 2.211 243 K HA -0.069 4.246 4.320 -0.008 0.000 0.203 243 K C 1.737 178.328 176.600 -0.014 0.000 1.050 243 K CA 0.861 57.139 56.287 -0.015 0.000 0.945 243 K CB -0.424 32.069 32.500 -0.011 0.000 0.732 243 K HN 0.059 nan 8.250 nan 0.000 0.451 244 L N 0.108 121.321 121.223 -0.017 0.000 2.249 244 L HA 0.085 4.420 4.340 -0.008 0.000 0.207 244 L C 2.143 178.982 176.870 -0.051 0.000 1.090 244 L CA 1.103 55.933 54.840 -0.017 0.000 0.802 244 L CB -0.761 41.298 42.059 0.001 0.000 0.947 244 L HN 0.053 nan 8.230 nan 0.000 0.453 245 A N -0.944 121.840 122.820 -0.061 0.000 1.883 245 A HA -0.295 4.020 4.320 -0.008 0.000 0.217 245 A C 2.268 179.800 177.584 -0.085 0.000 1.186 245 A CA 1.904 53.884 52.037 -0.095 0.000 0.624 245 A CB -0.598 18.358 19.000 -0.074 0.000 0.822 245 A HN 0.502 nan 8.150 nan 0.000 0.444 246 Q N -0.951 118.817 119.800 -0.053 0.000 2.077 246 Q HA -0.232 4.103 4.340 -0.008 0.000 0.206 246 Q C 2.034 178.011 176.000 -0.038 0.000 0.989 246 Q CA 1.990 57.770 55.803 -0.039 0.000 0.853 246 Q CB -0.270 28.455 28.738 -0.022 0.000 0.907 246 Q HN 0.556 nan 8.270 nan 0.000 0.418 247 L N 1.340 122.543 121.223 -0.034 0.000 2.017 247 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 247 L C 2.385 179.226 176.870 -0.048 0.000 1.073 247 L CA 1.949 56.774 54.840 -0.026 0.000 0.745 247 L CB -0.659 41.392 42.059 -0.012 0.000 0.894 247 L HN 0.133 nan 8.230 nan 0.000 0.432 248 K N -0.373 119.975 120.400 -0.087 0.000 2.059 248 K HA -0.258 4.057 4.320 -0.008 0.000 0.212 248 K C 1.929 178.466 176.600 -0.105 0.000 1.050 248 K CA 1.843 58.051 56.287 -0.132 0.000 0.927 248 K CB -0.354 31.979 32.500 -0.278 0.000 0.714 248 K HN 0.486 nan 8.250 nan 0.000 0.447 249 A N 1.182 123.943 122.820 -0.097 0.000 1.933 249 A HA -0.177 4.138 4.320 -0.008 0.000 0.218 249 A C 1.778 179.341 177.584 -0.035 0.000 1.175 249 A CA 1.731 53.728 52.037 -0.067 0.000 0.628 249 A CB -0.398 18.566 19.000 -0.060 0.000 0.814 249 A HN 0.519 nan 8.150 nan 0.000 0.444 250 E N -0.538 119.648 120.200 -0.024 0.000 2.347 250 E HA 0.016 4.361 4.350 -0.008 0.000 0.196 250 E C 0.820 177.424 176.600 0.008 0.000 1.008 250 E CA 0.393 56.792 56.400 -0.002 0.000 0.852 250 E CB -0.102 29.603 29.700 0.008 0.000 0.783 250 E HN 0.618 nan 8.360 nan 0.000 0.505 251 L N 0.713 121.935 121.223 -0.002 0.000 2.741 251 L HA 0.117 4.453 4.340 -0.008 0.000 0.237 251 L C 1.954 178.833 176.870 0.015 0.000 1.178 251 L CA -0.204 54.644 54.840 0.012 0.000 0.973 251 L CB -0.006 42.055 42.059 0.003 0.000 1.255 251 L HN -0.038 nan 8.230 nan 0.000 0.498 252 K N 1.411 121.814 120.400 0.006 0.000 2.077 252 K HA -0.193 4.122 4.320 -0.008 0.000 0.213 252 K C 0.636 177.248 176.600 0.021 0.000 1.051 252 K CA 1.503 57.795 56.287 0.007 0.000 0.929 252 K CB 0.113 32.614 32.500 0.001 0.000 0.715 252 K HN 0.361 nan 8.250 nan 0.000 0.451 253 N N 0.407 119.122 118.700 0.026 0.000 2.380 253 N HA 0.090 4.826 4.740 -0.008 0.000 0.255 253 N C -1.162 174.375 175.510 0.046 0.000 1.158 253 N CA -0.010 53.059 53.050 0.032 0.000 0.878 253 N CB 0.966 39.467 38.487 0.024 0.000 1.138 253 N HN -0.128 nan 8.380 nan 0.000 0.509 254 V N 0.945 120.892 119.914 0.055 0.000 2.487 254 V HA 0.279 4.394 4.120 -0.008 0.000 0.298 254 V C 0.013 176.153 176.094 0.077 0.000 1.028 254 V CA -0.869 61.478 62.300 0.080 0.000 0.860 254 V CB 2.484 34.365 31.823 0.096 0.000 0.991 254 V HN 0.069 nan 8.190 nan 0.000 0.427 255 Q N 3.525 123.378 119.800 0.089 0.000 2.267 255 Q HA 0.369 4.704 4.340 -0.008 0.000 0.255 255 Q C -0.592 175.462 176.000 0.090 0.000 0.923 255 Q CA -0.319 55.530 55.803 0.077 0.000 0.925 255 Q CB 1.128 29.900 28.738 0.056 0.000 1.195 255 Q HN 0.603 nan 8.270 nan 0.000 0.417 256 N N 3.050 121.803 118.700 0.088 0.000 2.419 256 N HA 0.396 5.131 4.740 -0.008 0.000 0.277 256 N C -0.833 174.753 175.510 0.125 0.000 1.006 256 N CA -0.202 52.910 53.050 0.104 0.000 0.923 256 N CB 1.340 39.887 38.487 0.099 0.000 1.140 256 N HN 0.435 nan 8.380 nan 0.000 0.488 257 I N 2.301 122.947 120.570 0.126 0.000 2.377 257 I HA 0.374 4.539 4.170 -0.008 0.000 0.293 257 I C -0.744 175.526 176.117 0.256 0.000 0.987 257 I CA -0.706 60.657 61.300 0.106 0.000 1.185 257 I CB 1.061 39.038 38.000 -0.040 0.000 1.341 257 I HN 0.325 nan 8.210 nan 0.000 0.455 258 F N 4.865 124.852 119.950 0.062 0.000 2.556 258 F HA 0.632 5.154 4.527 -0.008 0.000 0.314 258 F C -0.668 175.199 175.800 0.112 0.000 1.106 258 F CA -0.186 57.881 58.000 0.112 0.000 0.911 258 F CB 1.893 40.986 39.000 0.154 0.000 1.190 258 F HN 0.341 nan 8.300 nan 0.000 0.448 259 S N 3.746 119.092 115.700 -0.590 0.000 2.549 259 S HA 0.786 5.251 4.470 -0.008 0.000 0.280 259 S C -1.619 172.626 174.600 -0.593 0.000 1.109 259 S CA -0.799 57.195 58.200 -0.343 0.000 0.905 259 S CB 1.969 65.166 63.200 -0.005 0.000 1.081 259 S HN 0.700 nan 8.310 nan 0.000 0.477 260 V N 3.007 122.816 119.914 -0.176 0.000 2.851 260 V HA 0.850 4.965 4.120 -0.008 0.000 0.307 260 V C -1.889 174.235 176.094 0.050 0.000 1.129 260 V CA -0.256 61.992 62.300 -0.086 0.000 0.932 260 V CB 1.599 33.446 31.823 0.040 0.000 1.024 260 V HN 1.061 nan 8.190 nan 0.000 0.426 261 E N 4.892 125.115 120.200 0.038 0.000 2.422 261 E HA 0.394 4.739 4.350 -0.008 0.000 0.280 261 E C -1.289 175.353 176.600 0.070 0.000 1.091 261 E CA -1.157 55.290 56.400 0.078 0.000 0.849 261 E CB 1.451 31.201 29.700 0.083 0.000 1.353 261 E HN 0.690 nan 8.360 nan 0.000 0.449 262 R N 0.367 120.914 120.500 0.078 0.000 2.638 262 R HA 0.097 4.432 4.340 -0.008 0.000 0.268 262 R C 0.393 176.724 176.300 0.051 0.000 1.006 262 R CA -0.133 55.998 56.100 0.052 0.000 1.088 262 R CB 0.241 30.548 30.300 0.011 0.000 0.950 262 R HN 0.412 nan 8.270 nan 0.000 0.419 263 L N 3.658 124.913 121.223 0.054 0.000 2.451 263 L HA 0.011 4.346 4.340 -0.008 0.000 0.272 263 L C -0.282 176.646 176.870 0.097 0.000 1.258 263 L CA 0.404 55.286 54.840 0.070 0.000 1.132 263 L CB -0.311 41.802 42.059 0.091 0.000 1.361 263 L HN 0.522 nan 8.230 nan 0.000 0.438 264 D N 1.448 121.876 120.400 0.047 0.000 2.481 264 D HA 0.058 4.693 4.640 -0.008 0.000 0.244 264 D C 0.517 176.742 176.300 -0.124 0.000 1.057 264 D CA -0.496 53.482 54.000 -0.036 0.000 0.848 264 D CB 1.473 42.265 40.800 -0.012 0.000 1.388 264 D HN 0.420 nan 8.370 nan 0.000 0.475 265 Y N 1.106 121.333 120.300 -0.122 0.000 2.483 265 Y HA -0.100 4.445 4.550 -0.008 0.000 0.291 265 Y C 2.022 177.912 175.900 -0.016 0.000 1.143 265 Y CA 0.928 58.966 58.100 -0.102 0.000 1.289 265 Y CB -0.516 37.840 38.460 -0.174 0.000 0.983 265 Y HN 0.209 nan 8.280 nan 0.000 0.556 266 S N 0.047 115.750 115.700 0.005 0.000 2.447 266 S HA -0.099 4.366 4.470 -0.008 0.000 0.233 266 S C 1.542 176.201 174.600 0.097 0.000 1.006 266 S CA 0.534 58.785 58.200 0.085 0.000 0.957 266 S CB -0.201 62.960 63.200 -0.064 0.000 0.773 266 S HN 0.390 nan 8.310 nan 0.000 0.507 267 K N 1.007 121.448 120.400 0.069 0.000 2.426 267 K HA 0.215 4.530 4.320 -0.008 0.000 0.193 267 K C 1.322 177.940 176.600 0.030 0.000 1.028 267 K CA 0.608 56.933 56.287 0.064 0.000 1.047 267 K CB -0.738 31.798 32.500 0.060 0.000 0.821 267 K HN 0.590 nan 8.250 nan 0.000 0.513 268 G N 2.303 111.110 108.800 0.011 0.000 2.295 268 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.287 268 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.287 268 G C 0.596 175.472 174.900 -0.041 0.000 1.055 268 G CA 0.029 45.111 45.100 -0.030 0.000 0.922 268 G HN 0.140 nan 8.290 nan 0.000 0.503 269 L N 0.161 121.338 121.223 -0.075 0.000 2.027 269 L HA 0.084 4.419 4.340 -0.008 0.000 0.206 269 L C 0.677 177.370 176.870 -0.294 0.000 1.074 269 L CA 2.254 56.998 54.840 -0.160 0.000 0.745 269 L CB -1.521 40.397 42.059 -0.235 0.000 0.898 269 L HN 0.200 nan 8.230 nan 0.000 0.433 270 P HA -0.152 nan 4.420 nan 0.000 0.215 270 P C 1.347 178.641 177.300 -0.009 0.000 1.157 270 P CA 1.141 64.123 63.100 -0.196 0.000 0.868 270 P CB 0.123 31.749 31.700 -0.123 0.000 0.788 271 E N -0.889 119.303 120.200 -0.013 0.000 2.160 271 E HA -0.183 4.162 4.350 -0.008 0.000 0.195 271 E C 2.142 178.782 176.600 0.066 0.000 0.991 271 E CA 1.030 57.439 56.400 0.014 0.000 0.810 271 E CB -0.502 29.164 29.700 -0.056 0.000 0.742 271 E HN 0.089 nan 8.360 nan 0.000 0.466 272 R N -0.656 119.900 120.500 0.094 0.000 2.066 272 R HA -0.081 4.254 4.340 -0.008 0.000 0.232 272 R C 1.753 178.247 176.300 0.324 0.000 1.131 272 R CA 1.071 57.264 56.100 0.156 0.000 0.955 272 R CB -0.242 30.174 30.300 0.194 0.000 0.851 272 R HN 0.109 nan 8.270 nan 0.000 0.432 273 F N 0.188 120.212 119.950 0.124 0.000 2.126 273 F HA -0.192 4.330 4.527 -0.009 0.000 0.299 273 F C 1.955 177.845 175.800 0.151 0.000 1.096 273 F CA 0.900 59.019 58.000 0.198 0.000 1.255 273 F CB -0.689 38.389 39.000 0.131 0.000 0.997 273 F HN 0.058 nan 8.300 nan 0.000 0.479 274 L N -0.222 121.172 121.223 0.285 0.000 2.083 274 L HA -0.115 4.220 4.340 -0.008 0.000 0.209 274 L C 2.557 179.499 176.870 0.121 0.000 1.083 274 L CA 1.763 56.705 54.840 0.170 0.000 0.752 274 L CB -1.761 40.372 42.059 0.124 0.000 0.899 274 L HN 0.107 nan 8.230 nan 0.000 0.433 275 A N -1.814 121.074 122.820 0.112 0.000 1.930 275 A HA -0.279 4.036 4.320 -0.008 0.000 0.217 275 A C 2.282 179.907 177.584 0.067 0.000 1.175 275 A CA 1.432 53.511 52.037 0.069 0.000 0.627 275 A CB -0.909 18.112 19.000 0.034 0.000 0.815 275 A HN 0.456 nan 8.150 nan 0.000 0.443 276 Y N 0.659 120.917 120.300 -0.070 0.000 2.242 276 Y HA -0.168 4.377 4.550 -0.008 0.000 0.291 276 Y C 2.280 178.124 175.900 -0.094 0.000 1.137 276 Y CA 1.875 59.900 58.100 -0.124 0.000 1.181 276 Y CB -0.405 37.958 38.460 -0.161 0.000 0.989 276 Y HN 0.562 nan 8.280 nan 0.000 0.527 277 E N -0.114 120.028 120.200 -0.096 0.000 2.058 277 E HA -0.243 4.102 4.350 -0.008 0.000 0.194 277 E C 2.281 178.754 176.600 -0.210 0.000 0.997 277 E CA 1.334 57.596 56.400 -0.230 0.000 0.801 277 E CB -0.350 29.352 29.700 0.003 0.000 0.746 277 E HN 0.501 nan 8.360 nan 0.000 0.450 278 A N 0.957 123.751 122.820 -0.044 0.000 1.933 278 A HA -0.168 4.147 4.320 -0.008 0.000 0.218 278 A C 2.147 179.779 177.584 0.079 0.000 1.175 278 A CA 1.383 53.439 52.037 0.032 0.000 0.628 278 A CB -0.652 18.393 19.000 0.075 0.000 0.814 278 A HN 0.413 nan 8.150 nan 0.000 0.444 279 L N -0.963 120.276 121.223 0.026 0.000 2.017 279 L HA -0.097 4.238 4.340 -0.008 0.000 0.208 279 L C 2.125 179.073 176.870 0.131 0.000 1.073 279 L CA 1.642 56.550 54.840 0.113 0.000 0.745 279 L CB -0.477 41.553 42.059 -0.049 0.000 0.894 279 L HN 0.241 nan 8.230 nan 0.000 0.432 280 L N -0.217 120.901 121.223 -0.174 0.000 2.083 280 L HA -0.175 4.160 4.340 -0.008 0.000 0.209 280 L C 2.597 179.506 176.870 0.064 0.000 1.083 280 L CA 1.747 56.501 54.840 -0.142 0.000 0.752 280 L CB -1.139 40.460 42.059 -0.768 0.000 0.899 280 L HN 0.422 nan 8.230 nan 0.000 0.433 281 E N -0.007 120.163 120.200 -0.050 0.000 2.047 281 E HA -0.165 4.180 4.350 -0.008 0.000 0.191 281 E C 1.946 178.588 176.600 0.070 0.000 0.987 281 E CA 1.550 58.028 56.400 0.130 0.000 0.799 281 E CB 0.064 29.847 29.700 0.138 0.000 0.752 281 E HN 0.362 nan 8.360 nan 0.000 0.449 282 K N -1.405 119.013 120.400 0.029 0.000 2.354 282 K HA 0.099 4.414 4.320 -0.008 0.000 0.194 282 K C -0.323 176.013 176.600 -0.439 0.000 1.038 282 K CA 0.033 56.206 56.287 -0.189 0.000 1.052 282 K CB 0.569 32.919 32.500 -0.249 0.000 0.861 282 K HN 0.123 nan 8.250 nan 0.000 0.535 283 Y N 0.776 121.070 120.300 -0.010 0.000 2.562 283 Y HA 0.201 4.746 4.550 -0.008 0.000 0.363 283 Y C -1.966 173.859 175.900 -0.125 0.000 0.991 283 Y CA -2.131 55.943 58.100 -0.044 0.000 1.121 283 Y CB 0.873 39.383 38.460 0.083 0.000 1.159 283 Y HN -0.019 nan 8.280 nan 0.000 0.651 284 P HA -0.176 nan 4.420 nan 0.000 0.225 284 P C 0.412 177.441 177.300 -0.453 0.000 1.148 284 P CA 1.195 63.943 63.100 -0.587 0.000 0.779 284 P CB 0.339 31.730 31.700 -0.515 0.000 0.780 285 Q N -1.342 118.290 119.800 -0.280 0.000 2.437 285 Q HA -0.129 4.206 4.340 -0.008 0.000 0.210 285 Q C 1.559 177.427 176.000 -0.219 0.000 0.972 285 Q CA 1.064 56.715 55.803 -0.253 0.000 0.903 285 Q CB -0.958 27.618 28.738 -0.271 0.000 0.967 285 Q HN 0.453 nan 8.270 nan 0.000 0.486 286 H N -0.111 118.976 119.070 0.028 0.000 2.548 286 H HA 0.117 4.668 4.556 -0.008 0.000 0.265 286 H C -0.106 175.246 175.328 0.040 0.000 0.969 286 H CA 0.008 56.098 56.048 0.069 0.000 1.155 286 H CB -0.048 29.793 29.762 0.130 0.000 1.394 286 H HN 0.449 nan 8.280 nan 0.000 0.570 287 H N 0.321 119.317 119.070 -0.122 0.000 3.070 287 H HA 0.053 4.605 4.556 -0.008 0.000 0.313 287 H C 1.234 176.026 175.328 -0.893 0.000 0.997 287 H CA 0.530 56.263 56.048 -0.526 0.000 1.438 287 H CB 0.616 30.209 29.762 -0.282 0.000 1.455 287 H HN 0.554 nan 8.280 nan 0.000 0.575 288 G N 3.121 110.738 108.800 -1.973 0.000 2.205 288 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.261 288 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.261 288 G C 0.955 175.476 174.900 -0.632 0.000 0.980 288 G CA 0.693 44.837 45.100 -1.594 0.000 0.632 288 G HN 0.626 nan 8.290 nan 0.000 0.533 289 K N -0.365 119.862 120.400 -0.288 0.000 2.402 289 K HA 0.456 4.771 4.320 -0.008 0.000 0.203 289 K C 0.921 177.605 176.600 0.141 0.000 1.077 289 K CA 0.581 56.862 56.287 -0.010 0.000 1.051 289 K CB 0.779 33.291 32.500 0.021 0.000 0.907 289 K HN 0.705 nan 8.250 nan 0.000 0.554 290 I N -2.513 118.226 120.570 0.281 0.000 3.002 290 I HA 0.581 4.746 4.170 -0.008 0.000 0.310 290 I C -1.223 175.191 176.117 0.495 0.000 1.087 290 I CA -1.335 60.162 61.300 0.328 0.000 1.017 290 I CB 2.208 40.363 38.000 0.259 0.000 1.226 290 I HN -0.246 nan 8.210 nan 0.000 0.443 291 R N 1.838 122.519 120.500 0.302 0.000 2.651 291 R HA 0.468 4.803 4.340 -0.008 0.000 0.278 291 R C -2.097 174.263 176.300 0.099 0.000 1.010 291 R CA -0.734 55.489 56.100 0.205 0.000 0.896 291 R CB 2.310 32.623 30.300 0.023 0.000 1.211 291 R HN 0.679 nan 8.270 nan 0.000 0.456 292 Y N 1.562 121.711 120.300 -0.251 0.000 2.328 292 Y HA 0.477 5.022 4.550 -0.008 0.000 0.336 292 Y C -1.211 174.509 175.900 -0.301 0.000 0.960 292 Y CA -0.647 57.164 58.100 -0.481 0.000 1.134 292 Y CB 1.792 39.462 38.460 -1.317 0.000 1.166 292 Y HN 0.467 nan 8.280 nan 0.000 0.464 293 T N 6.729 121.123 114.554 -0.266 0.000 2.792 293 T HA 0.335 4.680 4.350 -0.008 0.000 0.280 293 T C -1.133 173.196 174.700 -0.618 0.000 0.990 293 T CA -0.572 61.319 62.100 -0.348 0.000 0.960 293 T CB 1.185 70.032 68.868 -0.034 0.000 0.939 293 T HN 0.557 nan 8.240 nan 0.000 0.439 294 Q N 3.449 122.898 119.800 -0.585 0.000 2.327 294 Q HA 0.557 4.892 4.340 -0.008 0.000 0.270 294 Q C -1.468 174.374 176.000 -0.263 0.000 1.022 294 Q CA -0.384 55.169 55.803 -0.415 0.000 0.773 294 Q CB 0.592 29.239 28.738 -0.152 0.000 1.251 294 Q HN 0.664 nan 8.270 nan 0.000 0.457 295 I N 2.908 123.254 120.570 -0.373 0.000 2.336 295 I HA 0.733 4.898 4.170 -0.008 0.000 0.292 295 I C -0.431 175.611 176.117 -0.125 0.000 0.991 295 I CA -0.749 60.374 61.300 -0.294 0.000 1.227 295 I CB 1.740 39.450 38.000 -0.483 0.000 1.366 295 I HN 0.791 nan 8.210 nan 0.000 0.466 296 A N 8.404 131.196 122.820 -0.046 0.000 3.005 296 A HA 0.488 4.803 4.320 -0.008 0.000 0.308 296 A C -2.766 174.848 177.584 0.051 0.000 1.173 296 A CA -1.104 50.959 52.037 0.042 0.000 0.796 296 A CB 0.186 19.273 19.000 0.145 0.000 1.325 296 A HN 0.338 nan 8.150 nan 0.000 0.467 297 P HA 0.176 nan 4.420 nan 0.000 0.269 297 P C 0.247 177.578 177.300 0.053 0.000 1.209 297 P CA 0.573 63.723 63.100 0.083 0.000 0.776 297 P CB 0.574 32.373 31.700 0.165 0.000 0.876 298 T N 1.702 116.275 114.554 0.033 0.000 2.940 298 T HA 0.209 4.554 4.350 -0.008 0.000 0.309 298 T C 0.474 175.148 174.700 -0.043 0.000 1.056 298 T CA 0.573 62.678 62.100 0.009 0.000 1.137 298 T CB -0.072 68.800 68.868 0.007 0.000 0.976 298 T HN 0.396 nan 8.240 nan 0.000 0.547 299 S N 2.336 117.976 115.700 -0.101 0.000 2.557 299 S HA 0.456 4.921 4.470 -0.008 0.000 0.291 299 S C -0.150 174.183 174.600 -0.446 0.000 1.116 299 S CA -0.885 57.175 58.200 -0.234 0.000 0.992 299 S CB 0.449 63.492 63.200 -0.263 0.000 1.028 299 S HN 0.751 nan 8.310 nan 0.000 0.484 300 R N 2.238 122.508 120.500 -0.384 0.000 3.333 300 R HA -0.156 4.179 4.340 -0.008 0.000 0.256 300 R C 1.102 177.231 176.300 -0.286 0.000 1.010 300 R CA 0.699 56.534 56.100 -0.441 0.000 0.680 300 R CB -2.029 27.663 30.300 -1.013 0.000 1.102 300 R HN 0.797 nan 8.270 nan 0.000 0.440 301 G N -0.246 108.481 108.800 -0.121 0.000 2.776 301 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.209 301 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.209 301 G C 0.781 175.685 174.900 0.007 0.000 1.145 301 G CA 0.432 45.512 45.100 -0.034 0.000 0.791 301 G HN 0.311 nan 8.290 nan 0.000 0.530 302 D N -0.203 120.203 120.400 0.010 0.000 2.347 302 D HA 0.044 4.679 4.640 -0.008 0.000 0.213 302 D C 0.916 177.248 176.300 0.053 0.000 0.985 302 D CA 0.216 54.239 54.000 0.039 0.000 0.879 302 D CB 0.584 41.418 40.800 0.056 0.000 0.919 302 D HN 0.088 nan 8.370 nan 0.000 0.526 303 V N 1.779 121.733 119.914 0.067 0.000 2.432 303 V HA 0.045 4.160 4.120 -0.008 0.000 0.275 303 V C 1.372 177.557 176.094 0.151 0.000 1.043 303 V CA -0.370 62.005 62.300 0.125 0.000 0.925 303 V CB 1.801 33.750 31.823 0.211 0.000 0.985 303 V HN -0.134 nan 8.190 nan 0.000 0.466 304 Q N 5.313 125.173 119.800 0.100 0.000 2.096 304 Q HA -0.179 4.156 4.340 -0.008 0.000 0.204 304 Q C 2.069 178.102 176.000 0.055 0.000 0.982 304 Q CA 2.446 58.289 55.803 0.067 0.000 0.850 304 Q CB -0.286 28.478 28.738 0.044 0.000 0.901 304 Q HN 0.927 nan 8.270 nan 0.000 0.422 305 A N -0.934 121.918 122.820 0.053 0.000 1.972 305 A HA -0.169 4.146 4.320 -0.008 0.000 0.219 305 A C 1.767 179.344 177.584 -0.012 0.000 1.169 305 A CA 1.430 53.450 52.037 -0.029 0.000 0.635 305 A CB -0.855 18.077 19.000 -0.114 0.000 0.810 305 A HN 0.580 nan 8.150 nan 0.000 0.446 306 Y N -0.102 120.253 120.300 0.093 0.000 2.263 306 Y HA -0.176 4.369 4.550 -0.008 0.000 0.292 306 Y C 2.742 178.604 175.900 -0.062 0.000 1.130 306 Y CA 1.735 59.850 58.100 0.025 0.000 1.179 306 Y CB -0.329 38.104 38.460 -0.045 0.000 0.998 306 Y HN 0.393 nan 8.280 nan 0.000 0.532 307 Q N -0.018 119.807 119.800 0.042 0.000 2.124 307 Q HA -0.200 4.135 4.340 -0.008 0.000 0.202 307 Q C 1.509 177.326 176.000 -0.306 0.000 0.977 307 Q CA 1.586 57.279 55.803 -0.182 0.000 0.850 307 Q CB -0.125 28.538 28.738 -0.125 0.000 0.901 307 Q HN 0.452 nan 8.270 nan 0.000 0.429 308 D N 0.568 120.909 120.400 -0.100 0.000 2.097 308 D HA -0.139 4.496 4.640 -0.008 0.000 0.197 308 D C 1.776 178.048 176.300 -0.046 0.000 0.984 308 D CA 0.783 54.759 54.000 -0.041 0.000 0.826 308 D CB -0.169 40.619 40.800 -0.020 0.000 0.973 308 D HN 0.130 nan 8.370 nan 0.000 0.460 309 I N 1.010 121.553 120.570 -0.046 0.000 2.286 309 I HA -0.209 3.956 4.170 -0.008 0.000 0.248 309 I C 2.309 178.391 176.117 -0.059 0.000 1.115 309 I CA 1.181 62.458 61.300 -0.038 0.000 1.392 309 I CB -0.121 37.881 38.000 0.004 0.000 1.065 309 I HN -0.132 nan 8.210 nan 0.000 0.418 310 R N -0.707 119.750 120.500 -0.072 0.000 2.073 310 R HA -0.227 4.108 4.340 -0.008 0.000 0.234 310 R C 2.381 178.672 176.300 -0.016 0.000 1.134 310 R CA 1.729 57.795 56.100 -0.057 0.000 0.952 310 R CB -0.429 29.829 30.300 -0.070 0.000 0.850 310 R HN 0.442 nan 8.270 nan 0.000 0.433 311 H N 0.357 119.431 119.070 0.007 0.000 2.353 311 H HA -0.126 4.425 4.556 -0.009 0.000 0.300 311 H C 1.974 177.279 175.328 -0.038 0.000 1.090 311 H CA 1.537 57.582 56.048 -0.004 0.000 1.327 311 H CB -0.342 29.424 29.762 0.007 0.000 1.383 311 H HN 0.417 nan 8.280 nan 0.000 0.508 312 Q N -0.072 119.765 119.800 0.062 0.000 2.061 312 Q HA -0.140 4.195 4.340 -0.008 0.000 0.204 312 Q C 2.272 178.218 176.000 -0.091 0.000 0.984 312 Q CA 1.103 56.899 55.803 -0.012 0.000 0.846 312 Q CB -0.084 28.633 28.738 -0.035 0.000 0.902 312 Q HN 0.214 nan 8.270 nan 0.000 0.421 313 L N 1.225 122.338 121.223 -0.184 0.000 2.046 313 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 313 L C 1.900 178.550 176.870 -0.366 0.000 1.077 313 L CA 1.826 56.428 54.840 -0.397 0.000 0.747 313 L CB -0.369 41.388 42.059 -0.504 0.000 0.896 313 L HN 0.216 nan 8.230 nan 0.000 0.432 314 E N -0.921 119.140 120.200 -0.231 0.000 2.077 314 E HA -0.253 4.092 4.350 -0.008 0.000 0.193 314 E C 2.020 178.598 176.600 -0.037 0.000 0.989 314 E CA 1.228 57.554 56.400 -0.123 0.000 0.800 314 E CB -0.288 29.449 29.700 0.063 0.000 0.746 314 E HN 0.526 nan 8.360 nan 0.000 0.452 315 N N 0.641 119.334 118.700 -0.011 0.000 2.120 315 N HA -0.197 4.538 4.740 -0.008 0.000 0.188 315 N C 1.594 177.128 175.510 0.041 0.000 1.024 315 N CA 1.021 54.080 53.050 0.016 0.000 0.852 315 N CB 0.167 38.664 38.487 0.016 0.000 1.003 315 N HN 0.122 nan 8.380 nan 0.000 0.424 316 E N 0.751 120.984 120.200 0.055 0.000 2.107 316 E HA -0.055 4.290 4.350 -0.008 0.000 0.191 316 E C 1.920 178.660 176.600 0.233 0.000 0.982 316 E CA 0.670 57.165 56.400 0.159 0.000 0.809 316 E CB -0.325 29.491 29.700 0.195 0.000 0.756 316 E HN 0.442 nan 8.360 nan 0.000 0.459 317 A N 1.137 124.094 122.820 0.229 0.000 1.883 317 A HA -0.118 4.198 4.320 -0.008 0.000 0.217 317 A C 2.489 180.103 177.584 0.050 0.000 1.186 317 A CA 2.065 54.174 52.037 0.121 0.000 0.624 317 A CB -1.120 17.926 19.000 0.075 0.000 0.822 317 A HN 0.341 nan 8.150 nan 0.000 0.444 318 G N -1.003 107.826 108.800 0.048 0.000 2.402 318 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.216 318 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.216 318 G C 1.756 176.675 174.900 0.032 0.000 1.162 318 G CA 0.983 46.100 45.100 0.029 0.000 0.777 318 G HN 0.541 nan 8.290 nan 0.000 0.539 319 R N -0.050 120.481 120.500 0.052 0.000 2.066 319 R HA 0.048 4.383 4.340 -0.008 0.000 0.232 319 R C 2.577 178.925 176.300 0.079 0.000 1.131 319 R CA 1.163 57.297 56.100 0.057 0.000 0.955 319 R CB -0.314 30.028 30.300 0.070 0.000 0.851 319 R HN 0.412 nan 8.270 nan 0.000 0.432 320 I N 1.242 121.880 120.570 0.113 0.000 2.179 320 I HA -0.280 3.885 4.170 -0.008 0.000 0.242 320 I C 1.871 178.071 176.117 0.138 0.000 1.088 320 I CA 1.093 62.495 61.300 0.171 0.000 1.357 320 I CB -0.363 37.721 38.000 0.141 0.000 1.051 320 I HN 0.218 nan 8.210 nan 0.000 0.409 321 N N 1.037 119.758 118.700 0.036 0.000 2.244 321 N HA -0.095 4.640 4.740 -0.008 0.000 0.183 321 N C 1.903 177.404 175.510 -0.016 0.000 1.016 321 N CA 1.462 54.496 53.050 -0.026 0.000 0.866 321 N CB -0.553 37.888 38.487 -0.077 0.000 0.980 321 N HN 0.414 nan 8.380 nan 0.000 0.430 322 G N 0.581 109.379 108.800 -0.003 0.000 2.448 322 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.219 322 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.219 322 G C 1.625 176.500 174.900 -0.041 0.000 1.127 322 G CA 0.624 45.715 45.100 -0.016 0.000 0.766 322 G HN 0.304 nan 8.290 nan 0.000 0.552 323 K N -1.297 119.067 120.400 -0.060 0.000 2.244 323 K HA 0.152 4.467 4.320 -0.008 0.000 0.200 323 K C 1.446 177.820 176.600 -0.377 0.000 1.052 323 K CA 0.149 56.302 56.287 -0.224 0.000 0.980 323 K CB 0.186 32.515 32.500 -0.286 0.000 0.838 323 K HN 0.373 nan 8.250 nan 0.000 0.481 324 Y N 0.049 120.337 120.300 -0.021 0.000 2.444 324 Y HA 0.283 4.828 4.550 -0.009 0.000 0.249 324 Y C 1.035 176.923 175.900 -0.020 0.000 1.134 324 Y CA -0.248 57.837 58.100 -0.026 0.000 1.261 324 Y CB 0.607 39.014 38.460 -0.088 0.000 1.143 324 Y HN -0.009 nan 8.280 nan 0.000 0.523 325 G N 0.807 109.632 108.800 0.042 0.000 2.554 325 G HA2 0.362 4.317 3.960 -0.008 0.000 0.238 325 G HA3 0.362 4.317 3.960 -0.008 0.000 0.238 325 G C -0.383 174.586 174.900 0.115 0.000 1.259 325 G CA -0.242 44.860 45.100 0.004 0.000 0.843 325 G HN 0.237 nan 8.290 nan 0.000 0.582 326 Q N 0.078 119.988 119.800 0.183 0.000 2.496 326 Q HA 0.378 4.713 4.340 -0.008 0.000 0.286 326 Q C 1.285 177.369 176.000 0.141 0.000 1.103 326 Q CA -1.046 54.872 55.803 0.192 0.000 0.813 326 Q CB 2.139 31.050 28.738 0.287 0.000 1.444 326 Q HN 0.373 nan 8.270 nan 0.000 0.443 327 L N 0.013 121.303 121.223 0.112 0.000 2.043 327 L HA -0.160 4.175 4.340 -0.008 0.000 0.212 327 L C 1.373 178.305 176.870 0.103 0.000 1.075 327 L CA 1.782 56.673 54.840 0.085 0.000 0.752 327 L CB -0.225 41.875 42.059 0.069 0.000 0.891 327 L HN 0.866 nan 8.230 nan 0.000 0.432 328 G N -2.829 106.061 108.800 0.150 0.000 4.044 328 G HA2 0.168 4.123 3.960 -0.008 0.000 0.297 328 G HA3 0.168 4.123 3.960 -0.008 0.000 0.297 328 G C -1.198 173.878 174.900 0.293 0.000 1.101 328 G CA -0.262 44.942 45.100 0.173 0.000 0.884 328 G HN 0.201 nan 8.290 nan 0.000 0.538 329 W N 1.461 122.805 121.300 0.073 0.000 3.089 329 W HA 0.511 5.165 4.660 -0.009 0.000 0.333 329 W C -1.051 175.529 176.519 0.102 0.000 1.053 329 W CA -0.846 56.558 57.345 0.099 0.000 1.257 329 W CB 1.139 30.652 29.460 0.088 0.000 1.281 329 W HN -0.085 nan 8.180 nan 0.000 0.427 330 T N 8.238 122.632 114.554 -0.266 0.000 2.753 330 T HA 0.207 4.552 4.350 -0.008 0.000 0.297 330 T C -1.797 172.493 174.700 -0.684 0.000 0.981 330 T CA -0.990 60.866 62.100 -0.407 0.000 0.956 330 T CB 1.601 70.289 68.868 -0.300 0.000 0.936 330 T HN 0.168 nan 8.240 nan 0.000 0.463 331 P HA 0.047 nan 4.420 nan 0.000 0.216 331 P C 0.104 177.380 177.300 -0.040 0.000 1.153 331 P CA 0.575 63.230 63.100 -0.742 0.000 0.848 331 P CB 0.406 31.744 31.700 -0.604 0.000 0.787 332 L N -1.174 120.016 121.223 -0.056 0.000 2.376 332 L HA 0.416 4.751 4.340 -0.008 0.000 0.275 332 L C -1.279 175.548 176.870 -0.071 0.000 0.987 332 L CA -1.064 53.713 54.840 -0.105 0.000 0.828 332 L CB 1.202 43.136 42.059 -0.210 0.000 1.249 332 L HN -0.201 nan 8.230 nan 0.000 0.409 333 Y N 4.520 124.645 120.300 -0.292 0.000 2.353 333 Y HA 0.295 4.839 4.550 -0.009 0.000 0.340 333 Y C -0.616 175.183 175.900 -0.167 0.000 0.972 333 Y CA -0.505 57.489 58.100 -0.177 0.000 1.157 333 Y CB 1.005 39.385 38.460 -0.132 0.000 1.157 333 Y HN 0.408 nan 8.280 nan 0.000 0.495 334 Y N 4.664 124.906 120.300 -0.096 0.000 2.328 334 Y HA 0.689 5.235 4.550 -0.007 0.000 0.337 334 Y C -1.727 174.171 175.900 -0.003 0.000 0.966 334 Y CA -1.600 56.471 58.100 -0.050 0.000 1.136 334 Y CB 0.775 39.263 38.460 0.046 0.000 1.170 334 Y HN 0.506 nan 8.280 nan 0.000 0.470 335 L N 7.118 128.036 121.223 -0.507 0.000 2.343 335 L HA 0.366 4.701 4.340 -0.008 0.000 0.278 335 L C -0.022 176.542 176.870 -0.509 0.000 0.996 335 L CA -0.502 54.082 54.840 -0.426 0.000 0.831 335 L CB 1.682 43.685 42.059 -0.092 0.000 1.232 335 L HN 0.739 nan 8.230 nan 0.000 0.413 336 N N 3.964 122.342 118.700 -0.538 0.000 3.331 336 N HA 0.184 4.920 4.740 -0.008 0.000 0.303 336 N C -0.855 174.613 175.510 -0.069 0.000 1.326 336 N CA -0.142 52.737 53.050 -0.286 0.000 1.207 336 N CB 0.417 38.782 38.487 -0.204 0.000 1.477 336 N HN 0.670 nan 8.380 nan 0.000 0.541 337 Q N 0.481 120.291 119.800 0.017 0.000 2.377 337 Q HA 0.141 4.476 4.340 -0.008 0.000 0.279 337 Q C -1.543 174.616 176.000 0.266 0.000 1.049 337 Q CA -0.829 55.054 55.803 0.134 0.000 0.825 337 Q CB 2.168 31.018 28.738 0.187 0.000 1.401 337 Q HN 0.450 nan 8.270 nan 0.000 0.404 338 H N 0.832 119.980 119.070 0.131 0.000 2.473 338 H HA 0.535 5.086 4.556 -0.009 0.000 0.327 338 H C -1.552 173.893 175.328 0.196 0.000 1.105 338 H CA -0.183 55.959 56.048 0.158 0.000 1.280 338 H CB 0.558 30.345 29.762 0.042 0.000 1.450 338 H HN 0.340 nan 8.280 nan 0.000 0.492 339 F N 2.531 122.144 119.950 -0.562 0.000 2.495 339 F HA 0.166 4.689 4.527 -0.006 0.000 0.327 339 F C 0.186 175.680 175.800 -0.511 0.000 1.103 339 F CA -1.040 56.740 58.000 -0.368 0.000 0.949 339 F CB 1.407 40.287 39.000 -0.199 0.000 1.142 339 F HN 0.679 nan 8.300 nan 0.000 0.457 340 D N 1.825 122.133 120.400 -0.152 0.000 2.488 340 D HA 0.017 4.652 4.640 -0.008 0.000 0.238 340 D C 1.476 177.743 176.300 -0.055 0.000 1.138 340 D CA 0.426 54.382 54.000 -0.073 0.000 0.873 340 D CB 0.866 41.640 40.800 -0.043 0.000 1.183 340 D HN 0.584 nan 8.370 nan 0.000 0.458 341 R N 2.524 123.008 120.500 -0.028 0.000 2.096 341 R HA -0.154 4.181 4.340 -0.008 0.000 0.235 341 R C 1.587 177.865 176.300 -0.037 0.000 1.127 341 R CA 1.412 57.500 56.100 -0.020 0.000 0.968 341 R CB 0.116 30.433 30.300 0.029 0.000 0.861 341 R HN 0.461 nan 8.270 nan 0.000 0.440 342 K N 0.145 120.531 120.400 -0.023 0.000 2.057 342 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 342 K C 2.001 178.571 176.600 -0.050 0.000 1.049 342 K CA 1.250 57.521 56.287 -0.026 0.000 0.931 342 K CB -0.234 32.258 32.500 -0.014 0.000 0.714 342 K HN 0.104 nan 8.250 nan 0.000 0.440 343 L N 1.462 122.656 121.223 -0.049 0.000 2.056 343 L HA -0.110 4.225 4.340 -0.008 0.000 0.207 343 L C 1.842 178.638 176.870 -0.122 0.000 1.078 343 L CA 1.461 56.272 54.840 -0.048 0.000 0.749 343 L CB -0.384 41.671 42.059 -0.006 0.000 0.901 343 L HN 0.139 nan 8.230 nan 0.000 0.433 344 L N -1.335 119.777 121.223 -0.185 0.000 2.081 344 L HA -0.280 4.055 4.340 -0.008 0.000 0.212 344 L C 2.525 178.955 176.870 -0.734 0.000 1.080 344 L CA 1.138 55.685 54.840 -0.488 0.000 0.754 344 L CB -0.554 41.216 42.059 -0.482 0.000 0.893 344 L HN 0.343 nan 8.230 nan 0.000 0.433 345 M N -0.301 119.083 119.600 -0.360 0.000 2.117 345 M HA -0.211 4.264 4.480 -0.008 0.000 0.262 345 M C 2.177 178.375 176.300 -0.170 0.000 1.065 345 M CA 1.764 56.967 55.300 -0.162 0.000 1.114 345 M CB -0.997 31.582 32.600 -0.035 0.000 1.361 345 M HN 0.153 nan 8.290 nan 0.000 0.408 346 K N 0.152 120.456 120.400 -0.160 0.000 2.057 346 K HA -0.064 4.251 4.320 -0.008 0.000 0.207 346 K C 1.996 178.509 176.600 -0.145 0.000 1.049 346 K CA 1.193 57.411 56.287 -0.115 0.000 0.931 346 K CB -0.295 32.213 32.500 0.012 0.000 0.714 346 K HN 0.260 nan 8.250 nan 0.000 0.440 347 I N 0.292 120.721 120.570 -0.234 0.000 2.226 347 I HA -0.252 3.913 4.170 -0.008 0.000 0.245 347 I C 1.855 177.769 176.117 -0.338 0.000 1.100 347 I CA 0.999 62.099 61.300 -0.334 0.000 1.374 347 I CB -0.282 37.366 38.000 -0.587 0.000 1.057 347 I HN 0.010 nan 8.210 nan 0.000 0.413 348 F N 1.055 120.811 119.950 -0.323 0.000 2.120 348 F HA -0.241 4.281 4.527 -0.007 0.000 0.300 348 F C 2.689 178.291 175.800 -0.330 0.000 1.095 348 F CA 1.447 59.330 58.000 -0.195 0.000 1.249 348 F CB -1.122 37.813 39.000 -0.108 0.000 0.995 348 F HN 0.024 nan 8.300 nan 0.000 0.480 349 R N -0.862 119.485 120.500 -0.255 0.000 2.120 349 R HA -0.186 4.149 4.340 -0.008 0.000 0.234 349 R C 1.551 177.498 176.300 -0.588 0.000 1.123 349 R CA 1.526 57.302 56.100 -0.540 0.000 0.975 349 R CB -0.385 29.436 30.300 -0.798 0.000 0.866 349 R HN 0.343 nan 8.270 nan 0.000 0.446 350 Y N -0.727 119.533 120.300 -0.067 0.000 2.457 350 Y HA 0.282 4.827 4.550 -0.008 0.000 0.263 350 Y C 0.313 176.200 175.900 -0.022 0.000 1.164 350 Y CA -0.607 57.461 58.100 -0.054 0.000 1.274 350 Y CB 0.851 39.272 38.460 -0.065 0.000 1.097 350 Y HN -0.116 nan 8.280 nan 0.000 0.523 351 S N 1.300 117.054 115.700 0.091 0.000 2.489 351 S HA 0.021 4.486 4.470 -0.008 0.000 0.277 351 S C 0.543 175.264 174.600 0.201 0.000 1.230 351 S CA -0.612 57.686 58.200 0.164 0.000 1.053 351 S CB 0.653 64.007 63.200 0.256 0.000 0.955 351 S HN 0.352 nan 8.310 nan 0.000 0.488 352 D N 1.465 121.959 120.400 0.157 0.000 2.224 352 D HA -0.017 4.619 4.640 -0.008 0.000 0.205 352 D C 0.118 176.517 176.300 0.164 0.000 0.965 352 D CA 1.066 55.144 54.000 0.131 0.000 0.852 352 D CB 0.293 41.140 40.800 0.080 0.000 0.947 352 D HN 0.227 nan 8.370 nan 0.000 0.494 353 V N 0.360 120.366 119.914 0.153 0.000 2.686 353 V HA 0.497 4.612 4.120 -0.008 0.000 0.306 353 V C 0.173 176.175 176.094 -0.155 0.000 1.065 353 V CA -1.093 61.223 62.300 0.028 0.000 0.894 353 V CB 2.057 33.856 31.823 -0.039 0.000 1.004 353 V HN 0.020 nan 8.190 nan 0.000 0.424 354 G N 3.935 112.317 108.800 -0.696 0.000 2.335 354 G HA2 0.604 4.559 3.960 -0.008 0.000 0.314 354 G HA3 0.604 4.559 3.960 -0.008 0.000 0.314 354 G C -0.901 173.686 174.900 -0.520 0.000 1.129 354 G CA -0.411 44.041 45.100 -1.079 0.000 0.912 354 G HN 0.616 nan 8.290 nan 0.000 0.443 355 L N 3.899 124.946 121.223 -0.293 0.000 2.277 355 L HA 0.471 4.806 4.340 -0.008 0.000 0.284 355 L C -0.783 176.004 176.870 -0.139 0.000 1.028 355 L CA -0.653 54.064 54.840 -0.205 0.000 0.835 355 L CB 1.462 43.392 42.059 -0.215 0.000 1.215 355 L HN 0.202 nan 8.230 nan 0.000 0.425 356 V N 3.104 122.944 119.914 -0.123 0.000 2.327 356 V HA 0.231 4.346 4.120 -0.008 0.000 0.272 356 V C 0.319 176.395 176.094 -0.031 0.000 1.019 356 V CA -0.374 61.890 62.300 -0.060 0.000 0.814 356 V CB 1.300 33.084 31.823 -0.065 0.000 1.040 356 V HN 0.812 nan 8.190 nan 0.000 0.440 357 T N 1.660 116.207 114.554 -0.011 0.000 3.438 357 T HA 0.349 4.694 4.350 -0.008 0.000 0.244 357 T C -2.224 172.492 174.700 0.028 0.000 1.269 357 T CA -1.606 60.494 62.100 0.000 0.000 1.371 357 T CB 0.650 69.503 68.868 -0.024 0.000 1.002 357 T HN 0.419 nan 8.240 nan 0.000 0.637 358 P HA 0.171 nan 4.420 nan 0.000 0.272 358 P C 0.565 177.926 177.300 0.102 0.000 1.223 358 P CA -0.568 62.582 63.100 0.083 0.000 0.784 358 P CB 1.102 32.875 31.700 0.122 0.000 0.923 359 L N 1.087 122.341 121.223 0.052 0.000 2.217 359 L HA 0.094 4.429 4.340 -0.008 0.000 0.211 359 L C 1.359 178.256 176.870 0.044 0.000 1.107 359 L CA 1.487 56.319 54.840 -0.013 0.000 0.783 359 L CB -1.330 40.696 42.059 -0.056 0.000 0.919 359 L HN 0.554 nan 8.230 nan 0.000 0.442 360 R N -0.921 119.663 120.500 0.139 0.000 2.560 360 R HA 0.353 4.688 4.340 -0.008 0.000 0.267 360 R C -1.761 174.687 176.300 0.247 0.000 1.150 360 R CA -0.248 55.951 56.100 0.165 0.000 0.997 360 R CB 1.324 31.701 30.300 0.128 0.000 1.250 360 R HN -0.191 nan 8.270 nan 0.000 0.433 361 D N 1.808 122.329 120.400 0.202 0.000 2.970 361 D HA 0.262 4.897 4.640 -0.008 0.000 0.230 361 D C 0.863 177.271 176.300 0.180 0.000 1.276 361 D CA -0.031 54.104 54.000 0.224 0.000 0.910 361 D CB 2.041 42.964 40.800 0.205 0.000 1.590 361 D HN 0.574 nan 8.370 nan 0.000 0.551 362 G N 2.340 111.255 108.800 0.191 0.000 2.529 362 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.219 362 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.219 362 G C 1.004 176.029 174.900 0.209 0.000 1.177 362 G CA 1.918 47.133 45.100 0.191 0.000 0.773 362 G HN 0.459 nan 8.290 nan 0.000 0.573 363 M N -2.429 117.302 119.600 0.218 0.000 2.260 363 M HA 0.310 4.785 4.480 -0.008 0.000 0.189 363 M C -0.412 175.982 176.300 0.156 0.000 1.833 363 M CA 0.496 55.907 55.300 0.186 0.000 1.037 363 M CB 0.539 33.256 32.600 0.195 0.000 1.463 363 M HN 0.193 nan 8.290 nan 0.000 0.594 364 N N 1.059 119.859 118.700 0.166 0.000 2.787 364 N HA -0.110 4.626 4.740 -0.008 0.000 0.265 364 N C -0.298 175.280 175.510 0.114 0.000 1.341 364 N CA 0.450 53.586 53.050 0.144 0.000 1.009 364 N CB -0.973 37.589 38.487 0.125 0.000 0.945 364 N HN 0.551 nan 8.380 nan 0.000 0.500 365 L N 2.368 123.662 121.223 0.118 0.000 2.217 365 L HA -0.055 4.280 4.340 -0.008 0.000 0.211 365 L C 2.302 179.237 176.870 0.110 0.000 1.107 365 L CA 0.858 55.757 54.840 0.098 0.000 0.783 365 L CB -0.089 42.024 42.059 0.091 0.000 0.919 365 L HN 0.417 nan 8.230 nan 0.000 0.442 366 V N 0.391 120.383 119.914 0.131 0.000 2.380 366 V HA -0.341 3.774 4.120 -0.008 0.000 0.251 366 V C 2.736 178.834 176.094 0.006 0.000 1.063 366 V CA 1.917 64.301 62.300 0.140 0.000 1.055 366 V CB -0.730 31.199 31.823 0.177 0.000 0.657 366 V HN 0.510 nan 8.190 nan 0.000 0.455 367 A N -0.158 122.672 122.820 0.016 0.000 1.898 367 A HA -0.202 4.113 4.320 -0.008 0.000 0.216 367 A C 2.264 179.862 177.584 0.022 0.000 1.181 367 A CA 1.770 53.802 52.037 -0.009 0.000 0.620 367 A CB -0.359 18.646 19.000 0.009 0.000 0.819 367 A HN 0.575 nan 8.150 nan 0.000 0.442 368 K N -0.138 120.285 120.400 0.039 0.000 2.097 368 K HA -0.128 4.187 4.320 -0.008 0.000 0.205 368 K C 1.885 178.510 176.600 0.042 0.000 1.050 368 K CA 1.484 57.796 56.287 0.041 0.000 0.938 368 K CB -0.180 32.346 32.500 0.044 0.000 0.718 368 K HN 0.600 nan 8.250 nan 0.000 0.442 369 E N 0.290 120.526 120.200 0.061 0.000 2.077 369 E HA -0.221 4.124 4.350 -0.008 0.000 0.193 369 E C 1.867 178.474 176.600 0.010 0.000 0.989 369 E CA 1.214 57.683 56.400 0.116 0.000 0.800 369 E CB -0.195 29.690 29.700 0.308 0.000 0.746 369 E HN 0.313 nan 8.360 nan 0.000 0.452 370 Y N 0.996 121.048 120.300 -0.414 0.000 2.128 370 Y HA -0.254 4.291 4.550 -0.009 0.000 0.284 370 Y C 2.289 178.086 175.900 -0.171 0.000 1.154 370 Y CA 1.714 59.447 58.100 -0.612 0.000 1.149 370 Y CB -0.154 37.858 38.460 -0.747 0.000 0.976 370 Y HN 0.012 nan 8.280 nan 0.000 0.505 371 V N -0.500 119.401 119.914 -0.021 0.000 2.951 371 V HA 0.063 4.178 4.120 -0.008 0.000 0.255 371 V C 2.089 178.228 176.094 0.075 0.000 1.088 371 V CA 1.436 63.752 62.300 0.027 0.000 1.109 371 V CB -1.016 30.873 31.823 0.110 0.000 0.724 371 V HN 0.421 nan 8.190 nan 0.000 0.471 372 A N 0.779 123.615 122.820 0.027 0.000 1.972 372 A HA 0.129 4.444 4.320 -0.008 0.000 0.219 372 A C 2.425 180.023 177.584 0.024 0.000 1.169 372 A CA 1.897 53.960 52.037 0.044 0.000 0.635 372 A CB -0.947 18.077 19.000 0.040 0.000 0.810 372 A HN 1.074 nan 8.150 nan 0.000 0.446 373 A N -1.076 121.730 122.820 -0.023 0.000 2.168 373 A HA 0.054 4.369 4.320 -0.008 0.000 0.215 373 A C 1.088 178.561 177.584 -0.186 0.000 1.152 373 A CA 0.346 52.345 52.037 -0.063 0.000 0.716 373 A CB -0.194 18.835 19.000 0.047 0.000 0.794 373 A HN 0.506 nan 8.150 nan 0.000 0.465 374 Q N 1.028 120.686 119.800 -0.237 0.000 2.373 374 Q HA 0.099 4.434 4.340 -0.008 0.000 0.255 374 Q C -0.593 175.229 176.000 -0.296 0.000 0.980 374 Q CA -0.209 55.369 55.803 -0.375 0.000 0.882 374 Q CB 0.425 28.801 28.738 -0.603 0.000 1.249 374 Q HN 0.376 nan 8.270 nan 0.000 0.438 375 D N 2.897 123.123 120.400 -0.291 0.000 2.382 375 D HA 0.041 4.676 4.640 -0.008 0.000 0.259 375 D C -1.674 174.482 176.300 -0.240 0.000 1.224 375 D CA -1.694 52.187 54.000 -0.198 0.000 0.894 375 D CB 0.978 41.690 40.800 -0.147 0.000 1.127 375 D HN 0.148 nan 8.370 nan 0.000 0.487 376 P HA -0.051 nan 4.420 nan 0.000 0.222 376 P C 0.671 177.935 177.300 -0.060 0.000 1.147 376 P CA 0.770 63.825 63.100 -0.075 0.000 0.790 376 P CB 0.246 31.989 31.700 0.071 0.000 0.780 377 A N -1.361 121.424 122.820 -0.059 0.000 2.132 377 A HA 0.037 4.352 4.320 -0.008 0.000 0.213 377 A C 1.219 178.776 177.584 -0.045 0.000 1.154 377 A CA 0.726 52.742 52.037 -0.034 0.000 0.753 377 A CB -0.600 18.390 19.000 -0.018 0.000 0.826 377 A HN 0.131 nan 8.150 nan 0.000 0.469 378 N N -0.150 118.501 118.700 -0.082 0.000 2.732 378 N HA 0.230 4.965 4.740 -0.008 0.000 0.235 378 N C -3.390 172.042 175.510 -0.130 0.000 1.466 378 N CA -1.436 51.569 53.050 -0.074 0.000 0.751 378 N CB 1.271 39.737 38.487 -0.035 0.000 1.317 378 N HN 0.035 nan 8.380 nan 0.000 0.525 379 P HA 0.363 nan 4.420 nan 0.000 0.288 379 P C 0.581 177.799 177.300 -0.136 0.000 1.267 379 P CA -0.113 62.808 63.100 -0.299 0.000 0.815 379 P CB 1.311 32.694 31.700 -0.528 0.000 0.989 380 G N 1.145 109.875 108.800 -0.117 0.000 2.588 380 G HA2 0.437 4.392 3.960 -0.008 0.000 0.278 380 G HA3 0.437 4.392 3.960 -0.008 0.000 0.278 380 G C -0.803 174.194 174.900 0.162 0.000 1.307 380 G CA -0.500 44.634 45.100 0.058 0.000 1.016 380 G HN 0.381 nan 8.290 nan 0.000 0.503 381 V N 0.298 120.344 119.914 0.219 0.000 2.459 381 V HA 0.331 4.446 4.120 -0.008 0.000 0.295 381 V C -0.314 175.853 176.094 0.121 0.000 1.029 381 V CA -0.727 61.667 62.300 0.157 0.000 0.874 381 V CB 1.437 33.296 31.823 0.059 0.000 0.985 381 V HN 0.595 nan 8.190 nan 0.000 0.438 382 L N 6.472 127.759 121.223 0.106 0.000 2.281 382 L HA 0.517 4.852 4.340 -0.008 0.000 0.285 382 L C -0.271 176.553 176.870 -0.075 0.000 1.074 382 L CA 0.385 55.194 54.840 -0.051 0.000 0.817 382 L CB 1.294 43.379 42.059 0.043 0.000 1.168 382 L HN 0.464 nan 8.230 nan 0.000 0.434 383 V N 7.179 127.011 119.914 -0.136 0.000 2.350 383 V HA 0.418 4.533 4.120 -0.008 0.000 0.276 383 V C -0.066 175.967 176.094 -0.102 0.000 1.028 383 V CA -0.496 61.741 62.300 -0.106 0.000 0.860 383 V CB 1.245 32.996 31.823 -0.119 0.000 0.990 383 V HN 0.623 nan 8.190 nan 0.000 0.453 384 L N 4.008 125.187 121.223 -0.073 0.000 2.409 384 L HA 0.516 4.851 4.340 -0.008 0.000 0.272 384 L C 0.345 177.178 176.870 -0.061 0.000 0.980 384 L CA -0.276 54.528 54.840 -0.059 0.000 0.826 384 L CB 2.344 44.377 42.059 -0.043 0.000 1.268 384 L HN 0.715 nan 8.230 nan 0.000 0.407 385 S N 2.583 118.255 115.700 -0.046 0.000 2.549 385 S HA 0.008 4.473 4.470 -0.008 0.000 0.286 385 S C 1.132 175.653 174.600 -0.131 0.000 1.314 385 S CA -0.145 58.019 58.200 -0.061 0.000 1.062 385 S CB 0.941 64.162 63.200 0.035 0.000 0.865 385 S HN 0.773 nan 8.310 nan 0.000 0.498 386 Q N 3.377 122.989 119.800 -0.313 0.000 2.439 386 Q HA -0.095 4.240 4.340 -0.008 0.000 0.211 386 Q C 0.277 176.010 176.000 -0.444 0.000 0.978 386 Q CA 1.473 57.026 55.803 -0.416 0.000 0.897 386 Q CB -0.391 28.006 28.738 -0.567 0.000 0.956 386 Q HN 0.826 nan 8.270 nan 0.000 0.483 387 F N 0.965 120.925 119.950 0.016 0.000 2.727 387 F HA 0.408 4.930 4.527 -0.008 0.000 0.302 387 F C 0.967 176.783 175.800 0.028 0.000 1.097 387 F CA -0.491 57.518 58.000 0.015 0.000 1.330 387 F CB 0.137 39.149 39.000 0.019 0.000 1.084 387 F HN 0.049 nan 8.300 nan 0.000 0.578 388 A N 0.362 123.266 122.820 0.140 0.000 2.363 388 A HA 0.530 4.845 4.320 -0.008 0.000 0.270 388 A C 1.782 179.428 177.584 0.104 0.000 1.121 388 A CA 0.218 52.329 52.037 0.123 0.000 0.800 388 A CB 0.230 19.284 19.000 0.089 0.000 1.052 388 A HN 0.416 nan 8.150 nan 0.000 0.493 389 G N 1.694 110.569 108.800 0.126 0.000 2.507 389 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.221 389 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.221 389 G C 1.489 176.452 174.900 0.105 0.000 1.119 389 G CA 1.467 46.642 45.100 0.125 0.000 0.751 389 G HN 1.284 nan 8.290 nan 0.000 0.574 390 A N 0.957 123.834 122.820 0.095 0.000 2.019 390 A HA 0.278 4.593 4.320 -0.008 0.000 0.219 390 A C 2.756 180.369 177.584 0.048 0.000 1.164 390 A CA 2.019 54.100 52.037 0.075 0.000 0.644 390 A CB -0.569 18.471 19.000 0.066 0.000 0.805 390 A HN 0.831 nan 8.150 nan 0.000 0.449 391 A N 0.455 123.295 122.820 0.033 0.000 2.019 391 A HA -0.183 4.133 4.320 -0.008 0.000 0.219 391 A C 1.845 179.434 177.584 0.008 0.000 1.164 391 A CA 1.487 53.525 52.037 0.003 0.000 0.644 391 A CB -0.589 18.390 19.000 -0.034 0.000 0.805 391 A HN 0.586 nan 8.150 nan 0.000 0.449 392 N N 0.562 119.279 118.700 0.028 0.000 2.149 392 N HA -0.195 4.540 4.740 -0.008 0.000 0.188 392 N C 1.662 177.194 175.510 0.036 0.000 1.019 392 N CA 1.822 54.893 53.050 0.034 0.000 0.857 392 N CB -0.268 38.253 38.487 0.056 0.000 0.997 392 N HN 0.905 nan 8.380 nan 0.000 0.426 393 E N 0.149 120.375 120.200 0.044 0.000 2.389 393 E HA 0.041 4.387 4.350 -0.008 0.000 0.199 393 E C 0.578 177.191 176.600 0.022 0.000 0.978 393 E CA 0.051 56.474 56.400 0.039 0.000 0.912 393 E CB -0.034 29.701 29.700 0.057 0.000 0.907 393 E HN 0.210 nan 8.360 nan 0.000 0.494 394 L N 3.453 124.686 121.223 0.018 0.000 2.865 394 L HA 0.218 4.553 4.340 -0.008 0.000 0.233 394 L C 1.247 178.116 176.870 -0.001 0.000 1.320 394 L CA -0.082 54.763 54.840 0.008 0.000 1.225 394 L CB 0.045 42.112 42.059 0.012 0.000 1.542 394 L HN 0.163 nan 8.230 nan 0.000 0.432 395 T N -5.165 109.388 114.554 -0.002 0.000 2.962 395 T HA -0.119 4.226 4.350 -0.008 0.000 0.270 395 T C 1.682 176.377 174.700 -0.008 0.000 1.088 395 T CA 0.990 63.086 62.100 -0.008 0.000 1.127 395 T CB -0.003 68.861 68.868 -0.006 0.000 0.883 395 T HN 0.311 nan 8.240 nan 0.000 0.493 396 S N 1.225 116.923 115.700 -0.005 0.000 2.603 396 S HA 0.527 4.992 4.470 -0.008 0.000 0.220 396 S C 1.230 175.833 174.600 0.006 0.000 0.967 396 S CA 0.004 58.204 58.200 -0.000 0.000 0.920 396 S CB -0.429 62.770 63.200 -0.001 0.000 0.773 396 S HN 0.857 nan 8.310 nan 0.000 0.529 397 A N 1.199 124.020 122.820 0.002 0.000 2.346 397 A HA 0.442 4.757 4.320 -0.008 0.000 0.252 397 A C -0.046 177.531 177.584 -0.011 0.000 1.089 397 A CA -0.350 51.688 52.037 0.001 0.000 0.797 397 A CB 0.029 19.024 19.000 -0.008 0.000 1.047 397 A HN 0.244 nan 8.150 nan 0.000 0.494 398 L N 2.213 123.426 121.223 -0.017 0.000 2.454 398 L HA 0.161 4.496 4.340 -0.008 0.000 0.284 398 L C -0.051 176.794 176.870 -0.041 0.000 1.139 398 L CA 0.175 54.998 54.840 -0.027 0.000 0.911 398 L CB -0.528 41.512 42.059 -0.032 0.000 1.262 398 L HN 0.377 nan 8.230 nan 0.000 0.453 399 I N 4.839 125.383 120.570 -0.043 0.000 2.395 399 I HA 0.367 4.532 4.170 -0.008 0.000 0.289 399 I C 0.344 176.419 176.117 -0.069 0.000 1.023 399 I CA -0.235 61.027 61.300 -0.063 0.000 1.350 399 I CB 1.363 39.323 38.000 -0.067 0.000 1.409 399 I HN 0.288 nan 8.210 nan 0.000 0.507 400 V N 3.080 122.943 119.914 -0.085 0.000 3.130 400 V HA 0.548 4.663 4.120 -0.008 0.000 0.310 400 V C -0.598 175.441 176.094 -0.092 0.000 1.158 400 V CA -1.064 61.196 62.300 -0.068 0.000 1.029 400 V CB 2.184 33.980 31.823 -0.045 0.000 1.057 400 V HN 0.807 nan 8.190 nan 0.000 0.436 401 N N 2.558 121.240 118.700 -0.030 0.000 2.501 401 N HA 0.489 5.224 4.740 -0.008 0.000 0.245 401 N C -1.830 173.743 175.510 0.105 0.000 0.974 401 N CA -1.942 51.141 53.050 0.056 0.000 0.941 401 N CB 2.136 40.694 38.487 0.119 0.000 1.122 401 N HN 0.618 nan 8.380 nan 0.000 0.507 402 P HA -0.122 nan 4.420 nan 0.000 0.230 402 P C 0.192 177.414 177.300 -0.130 0.000 1.158 402 P CA 0.992 64.053 63.100 -0.065 0.000 0.769 402 P CB -0.051 31.568 31.700 -0.135 0.000 0.807 403 Y N -0.190 120.195 120.300 0.142 0.000 2.583 403 Y HA 0.013 4.559 4.550 -0.008 0.000 0.293 403 Y C 1.118 177.062 175.900 0.073 0.000 1.157 403 Y CA 0.359 58.513 58.100 0.090 0.000 1.315 403 Y CB -0.203 38.306 38.460 0.082 0.000 1.021 403 Y HN -0.053 nan 8.280 nan 0.000 0.536 404 D N 0.633 121.139 120.400 0.177 0.000 2.458 404 D HA 0.064 4.699 4.640 -0.008 0.000 0.258 404 D C 1.254 177.603 176.300 0.082 0.000 1.134 404 D CA -0.392 53.681 54.000 0.121 0.000 0.915 404 D CB 0.432 41.298 40.800 0.110 0.000 1.028 404 D HN 0.240 nan 8.370 nan 0.000 0.508 405 R N 2.435 122.982 120.500 0.077 0.000 2.127 405 R HA -0.150 4.185 4.340 -0.008 0.000 0.238 405 R C 0.136 176.476 176.300 0.067 0.000 1.134 405 R CA 1.016 57.154 56.100 0.063 0.000 0.975 405 R CB -0.133 30.208 30.300 0.068 0.000 0.865 405 R HN 0.172 nan 8.270 nan 0.000 0.447 406 D N 1.094 121.540 120.400 0.077 0.000 2.144 406 D HA -0.150 4.485 4.640 -0.008 0.000 0.200 406 D C 1.784 178.137 176.300 0.088 0.000 0.978 406 D CA 1.253 55.310 54.000 0.094 0.000 0.833 406 D CB -0.190 40.663 40.800 0.087 0.000 0.961 406 D HN 0.530 nan 8.370 nan 0.000 0.470 407 E N 0.449 120.688 120.200 0.065 0.000 2.077 407 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 407 E C 2.001 178.614 176.600 0.021 0.000 0.989 407 E CA 0.816 57.243 56.400 0.046 0.000 0.800 407 E CB 0.210 29.935 29.700 0.041 0.000 0.746 407 E HN 0.002 nan 8.360 nan 0.000 0.452 408 V N 1.266 121.189 119.914 0.014 0.000 2.343 408 V HA -0.258 3.857 4.120 -0.008 0.000 0.247 408 V C 2.474 178.546 176.094 -0.037 0.000 1.051 408 V CA 1.763 64.053 62.300 -0.017 0.000 1.036 408 V CB -0.869 30.943 31.823 -0.018 0.000 0.654 408 V HN 0.439 nan 8.190 nan 0.000 0.451 409 A N 0.235 123.052 122.820 -0.006 0.000 1.877 409 A HA -0.147 4.168 4.320 -0.008 0.000 0.216 409 A C 2.462 179.962 177.584 -0.140 0.000 1.186 409 A CA 2.241 54.259 52.037 -0.032 0.000 0.620 409 A CB -0.908 18.149 19.000 0.095 0.000 0.822 409 A HN 0.580 nan 8.150 nan 0.000 0.443 410 A N -0.156 122.650 122.820 -0.024 0.000 1.908 410 A HA 0.095 4.410 4.320 -0.008 0.000 0.218 410 A C 2.508 180.032 177.584 -0.099 0.000 1.181 410 A CA 2.326 54.343 52.037 -0.034 0.000 0.627 410 A CB -1.051 18.004 19.000 0.090 0.000 0.818 410 A HN 1.138 nan 8.150 nan 0.000 0.445 411 A N -0.547 122.230 122.820 -0.070 0.000 1.933 411 A HA 0.007 4.322 4.320 -0.008 0.000 0.218 411 A C 2.165 179.684 177.584 -0.109 0.000 1.175 411 A CA 1.400 53.394 52.037 -0.072 0.000 0.628 411 A CB -0.530 18.436 19.000 -0.056 0.000 0.814 411 A HN 0.478 nan 8.150 nan 0.000 0.444 412 L N -0.719 120.415 121.223 -0.147 0.000 2.046 412 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 412 L C 2.418 179.156 176.870 -0.221 0.000 1.077 412 L CA 1.864 56.599 54.840 -0.175 0.000 0.747 412 L CB -0.510 41.445 42.059 -0.174 0.000 0.896 412 L HN 0.504 nan 8.230 nan 0.000 0.432 413 D N -0.013 120.200 120.400 -0.313 0.000 2.097 413 D HA -0.252 4.383 4.640 -0.008 0.000 0.195 413 D C 2.310 178.544 176.300 -0.109 0.000 0.989 413 D CA 1.267 55.099 54.000 -0.281 0.000 0.827 413 D CB 0.039 40.500 40.800 -0.564 0.000 0.966 413 D HN 0.027 nan 8.370 nan 0.000 0.456 414 R N -0.106 120.340 120.500 -0.090 0.000 2.103 414 R HA -0.174 4.161 4.340 -0.008 0.000 0.242 414 R C 2.154 178.438 176.300 -0.027 0.000 1.142 414 R CA 1.623 57.704 56.100 -0.031 0.000 0.960 414 R CB -0.410 29.876 30.300 -0.024 0.000 0.858 414 R HN 0.236 nan 8.270 nan 0.000 0.439 415 A N 0.952 123.742 122.820 -0.050 0.000 1.877 415 A HA -0.127 4.188 4.320 -0.008 0.000 0.216 415 A C 2.181 179.748 177.584 -0.028 0.000 1.186 415 A CA 1.349 53.364 52.037 -0.035 0.000 0.620 415 A CB -0.567 18.400 19.000 -0.055 0.000 0.822 415 A HN 0.373 nan 8.150 nan 0.000 0.443 416 L N -0.073 121.112 121.223 -0.062 0.000 2.353 416 L HA -0.106 4.229 4.340 -0.008 0.000 0.220 416 L C 2.081 178.959 176.870 0.013 0.000 1.133 416 L CA 1.561 56.369 54.840 -0.054 0.000 0.798 416 L CB -0.340 41.607 42.059 -0.186 0.000 0.922 416 L HN 0.652 nan 8.230 nan 0.000 0.445 417 T N -5.042 109.528 114.554 0.027 0.000 3.084 417 T HA 0.221 4.566 4.350 -0.008 0.000 0.270 417 T C 0.464 175.184 174.700 0.034 0.000 1.008 417 T CA -0.346 61.784 62.100 0.050 0.000 0.900 417 T CB 0.089 69.000 68.868 0.072 0.000 1.084 417 T HN 0.006 nan 8.240 nan 0.000 0.538 418 M N 3.854 123.469 119.600 0.024 0.000 2.239 418 M HA 0.310 4.785 4.480 -0.008 0.000 0.348 418 M C 0.559 176.873 176.300 0.023 0.000 1.239 418 M CA -0.278 55.035 55.300 0.022 0.000 1.114 418 M CB 0.683 33.294 32.600 0.019 0.000 1.641 418 M HN 0.454 nan 8.290 nan 0.000 0.453 419 S N 4.106 119.819 115.700 0.022 0.000 2.584 419 S HA 0.033 4.498 4.470 -0.008 0.000 0.270 419 S C 0.859 175.470 174.600 0.018 0.000 1.346 419 S CA -0.810 57.402 58.200 0.020 0.000 1.018 419 S CB 0.875 64.086 63.200 0.018 0.000 0.899 419 S HN 0.846 nan 8.310 nan 0.000 0.542 420 L N 2.505 123.737 121.223 0.016 0.000 2.013 420 L HA -0.060 4.275 4.340 -0.008 0.000 0.212 420 L C 2.632 179.511 176.870 0.015 0.000 1.073 420 L CA 2.590 57.437 54.840 0.012 0.000 0.753 420 L CB -1.657 40.407 42.059 0.009 0.000 0.890 420 L HN 0.963 nan 8.230 nan 0.000 0.432 421 A N -1.076 121.754 122.820 0.016 0.000 1.908 421 A HA -0.287 4.029 4.320 -0.008 0.000 0.218 421 A C 2.369 179.966 177.584 0.022 0.000 1.181 421 A CA 1.997 54.045 52.037 0.018 0.000 0.627 421 A CB -0.708 18.301 19.000 0.015 0.000 0.818 421 A HN 0.663 nan 8.150 nan 0.000 0.445 422 E N -0.652 119.561 120.200 0.022 0.000 2.158 422 E HA -0.107 4.238 4.350 -0.008 0.000 0.191 422 E C 2.233 178.854 176.600 0.034 0.000 0.982 422 E CA 0.366 56.781 56.400 0.025 0.000 0.823 422 E CB -0.048 29.665 29.700 0.022 0.000 0.766 422 E HN 0.588 nan 8.360 nan 0.000 0.468 423 R N 0.293 120.813 120.500 0.033 0.000 2.091 423 R HA -0.116 4.219 4.340 -0.008 0.000 0.238 423 R C 2.434 178.774 176.300 0.066 0.000 1.136 423 R CA 1.451 57.577 56.100 0.043 0.000 0.959 423 R CB -0.260 30.055 30.300 0.024 0.000 0.856 423 R HN 0.282 nan 8.270 nan 0.000 0.437 424 I N -0.086 120.514 120.570 0.052 0.000 2.202 424 I HA -0.295 3.870 4.170 -0.008 0.000 0.242 424 I C 2.634 178.804 176.117 0.088 0.000 1.091 424 I CA 1.125 62.468 61.300 0.073 0.000 1.368 424 I CB -0.350 37.676 38.000 0.043 0.000 1.058 424 I HN 0.171 nan 8.210 nan 0.000 0.410 425 S N 0.770 116.503 115.700 0.055 0.000 2.359 425 S HA -0.246 4.219 4.470 -0.008 0.000 0.222 425 S C 2.202 176.826 174.600 0.039 0.000 1.038 425 S CA 1.686 59.910 58.200 0.039 0.000 1.051 425 S CB -0.203 63.013 63.200 0.027 0.000 0.944 425 S HN 0.287 nan 8.310 nan 0.000 0.433 426 R N -0.283 120.247 120.500 0.049 0.000 2.091 426 R HA -0.114 4.221 4.340 -0.008 0.000 0.238 426 R C 2.573 178.908 176.300 0.058 0.000 1.136 426 R CA 1.642 57.769 56.100 0.046 0.000 0.959 426 R CB -0.749 29.581 30.300 0.050 0.000 0.856 426 R HN 0.644 nan 8.270 nan 0.000 0.437 427 H N 0.505 119.578 119.070 0.005 0.000 2.321 427 H HA -0.061 4.490 4.556 -0.008 0.000 0.300 427 H C 1.814 177.138 175.328 -0.006 0.000 1.087 427 H CA 1.777 57.824 56.048 -0.002 0.000 1.319 427 H CB 0.109 29.862 29.762 -0.015 0.000 1.379 427 H HN 0.250 nan 8.280 nan 0.000 0.501 428 A N 0.936 123.722 122.820 -0.057 0.000 1.933 428 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 428 A C 2.395 179.905 177.584 -0.124 0.000 1.175 428 A CA 1.554 53.526 52.037 -0.109 0.000 0.628 428 A CB -0.534 18.469 19.000 0.004 0.000 0.814 428 A HN 0.635 nan 8.150 nan 0.000 0.444 429 E N -0.694 119.460 120.200 -0.076 0.000 2.072 429 E HA -0.153 4.193 4.350 -0.008 0.000 0.191 429 E C 2.072 178.627 176.600 -0.076 0.000 0.985 429 E CA 1.140 57.506 56.400 -0.057 0.000 0.801 429 E CB -0.169 29.515 29.700 -0.026 0.000 0.750 429 E HN 0.665 nan 8.360 nan 0.000 0.452 430 M N 0.244 119.785 119.600 -0.099 0.000 2.117 430 M HA -0.184 4.291 4.480 -0.008 0.000 0.262 430 M C 2.445 178.663 176.300 -0.137 0.000 1.065 430 M CA 0.937 56.179 55.300 -0.096 0.000 1.114 430 M CB -0.211 32.344 32.600 -0.076 0.000 1.361 430 M HN 0.185 nan 8.290 nan 0.000 0.408 431 L N 0.574 121.640 121.223 -0.261 0.000 2.083 431 L HA -0.195 4.140 4.340 -0.008 0.000 0.209 431 L C 1.706 178.503 176.870 -0.122 0.000 1.083 431 L CA 2.109 56.804 54.840 -0.242 0.000 0.752 431 L CB -0.714 41.105 42.059 -0.400 0.000 0.899 431 L HN 0.235 nan 8.230 nan 0.000 0.433 432 D N -1.242 119.095 120.400 -0.105 0.000 2.104 432 D HA -0.195 4.440 4.640 -0.008 0.000 0.194 432 D C 2.124 178.399 176.300 -0.042 0.000 0.994 432 D CA 1.637 55.601 54.000 -0.060 0.000 0.830 432 D CB 0.042 40.813 40.800 -0.049 0.000 0.959 432 D HN 0.207 nan 8.370 nan 0.000 0.452 433 V N 1.394 121.285 119.914 -0.037 0.000 2.332 433 V HA -0.237 3.878 4.120 -0.008 0.000 0.248 433 V C 2.474 178.566 176.094 -0.002 0.000 1.055 433 V CA 1.842 64.133 62.300 -0.014 0.000 1.038 433 V CB -0.793 31.027 31.823 -0.005 0.000 0.651 433 V HN 0.470 nan 8.190 nan 0.000 0.450 434 I N -2.070 118.494 120.570 -0.010 0.000 2.928 434 I HA -0.028 4.138 4.170 -0.008 0.000 0.266 434 I C 2.070 178.195 176.117 0.014 0.000 1.234 434 I CA 1.067 62.374 61.300 0.011 0.000 1.483 434 I CB -0.283 37.723 38.000 0.009 0.000 1.097 434 I HN 0.071 nan 8.210 nan 0.000 0.455 435 V N 1.671 121.581 119.914 -0.007 0.000 2.649 435 V HA -0.095 4.020 4.120 -0.008 0.000 0.248 435 V C 2.453 178.539 176.094 -0.013 0.000 1.054 435 V CA 1.620 63.918 62.300 -0.003 0.000 1.073 435 V CB -0.590 31.225 31.823 -0.013 0.000 0.699 435 V HN 0.398 nan 8.190 nan 0.000 0.463 436 K N 0.401 120.783 120.400 -0.031 0.000 2.296 436 K HA -0.006 4.309 4.320 -0.008 0.000 0.200 436 K C 1.094 177.620 176.600 -0.125 0.000 1.048 436 K CA 0.593 56.834 56.287 -0.077 0.000 0.966 436 K CB 0.017 32.476 32.500 -0.069 0.000 0.754 436 K HN 0.420 nan 8.250 nan 0.000 0.466 437 N N 1.585 120.279 118.700 -0.010 0.000 2.904 437 N HA 0.023 4.758 4.740 -0.008 0.000 0.257 437 N C -1.344 174.272 175.510 0.177 0.000 1.363 437 N CA -0.190 52.928 53.050 0.113 0.000 0.856 437 N CB 0.572 39.170 38.487 0.185 0.000 1.166 437 N HN -0.065 nan 8.380 nan 0.000 0.499 438 D N 1.681 122.194 120.400 0.188 0.000 2.357 438 D HA 0.016 4.651 4.640 -0.008 0.000 0.242 438 D C 1.489 177.942 176.300 0.255 0.000 1.153 438 D CA -0.378 53.734 54.000 0.186 0.000 0.918 438 D CB 1.348 42.255 40.800 0.179 0.000 1.181 438 D HN 0.394 nan 8.370 nan 0.000 0.435 439 I N 2.274 122.954 120.570 0.183 0.000 2.208 439 I HA -0.270 3.895 4.170 -0.008 0.000 0.245 439 I C 1.769 178.073 176.117 0.311 0.000 1.097 439 I CA 1.478 62.907 61.300 0.214 0.000 1.363 439 I CB -0.410 37.649 38.000 0.097 0.000 1.051 439 I HN 0.418 nan 8.210 nan 0.000 0.413 440 N N -0.230 118.609 118.700 0.230 0.000 2.061 440 N HA -0.339 4.397 4.740 -0.008 0.000 0.193 440 N C 2.151 177.806 175.510 0.242 0.000 1.030 440 N CA 2.070 55.246 53.050 0.210 0.000 0.856 440 N CB -0.334 38.246 38.487 0.156 0.000 1.023 440 N HN 0.572 nan 8.380 nan 0.000 0.424 441 H N -1.545 117.629 119.070 0.174 0.000 2.387 441 H HA -0.111 4.440 4.556 -0.008 0.000 0.299 441 H C 1.744 177.205 175.328 0.222 0.000 1.090 441 H CA 2.132 58.279 56.048 0.165 0.000 1.332 441 H CB -0.607 29.247 29.762 0.154 0.000 1.386 441 H HN 0.515 nan 8.280 nan 0.000 0.516 442 W N 1.663 123.014 121.300 0.085 0.000 2.354 442 W HA -0.215 4.440 4.660 -0.008 0.000 0.315 442 W C 2.510 179.031 176.519 0.003 0.000 1.206 442 W CA 2.186 59.561 57.345 0.049 0.000 1.290 442 W CB -0.296 29.210 29.460 0.076 0.000 1.152 442 W HN 0.483 nan 8.180 nan 0.000 0.489 443 Q N 0.120 119.995 119.800 0.124 0.000 2.123 443 Q HA -0.149 4.186 4.340 -0.008 0.000 0.199 443 Q C 1.782 177.671 176.000 -0.185 0.000 0.966 443 Q CA 2.178 57.919 55.803 -0.104 0.000 0.845 443 Q CB -1.113 27.758 28.738 0.221 0.000 0.907 443 Q HN 0.430 nan 8.270 nan 0.000 0.439 444 E N 0.204 120.360 120.200 -0.074 0.000 2.058 444 E HA -0.170 4.175 4.350 -0.008 0.000 0.194 444 E C 2.042 178.543 176.600 -0.166 0.000 0.997 444 E CA 1.458 57.805 56.400 -0.088 0.000 0.801 444 E CB -0.226 29.468 29.700 -0.011 0.000 0.746 444 E HN 0.479 nan 8.360 nan 0.000 0.450 445 C N 0.278 119.447 119.300 -0.218 0.000 2.432 445 C HA -0.144 4.311 4.460 -0.008 0.000 0.277 445 C C 2.391 177.275 174.990 -0.177 0.000 1.249 445 C CA 0.360 59.283 59.018 -0.158 0.000 1.725 445 C CB -1.037 26.642 27.740 -0.101 0.000 2.028 445 C HN 0.415 nan 8.230 nan 0.000 0.477 446 F N 1.418 120.976 119.950 -0.653 0.000 2.095 446 F HA -0.133 4.390 4.527 -0.008 0.000 0.298 446 F C 2.226 177.536 175.800 -0.816 0.000 1.104 446 F CA 1.675 59.003 58.000 -1.121 0.000 1.232 446 F CB -0.212 37.651 39.000 -1.895 0.000 0.987 446 F HN 0.064 nan 8.300 nan 0.000 0.475 447 I N -0.548 119.744 120.570 -0.463 0.000 2.252 447 I HA -0.251 3.914 4.170 -0.008 0.000 0.245 447 I C 2.719 178.681 176.117 -0.258 0.000 1.102 447 I CA 1.607 62.712 61.300 -0.327 0.000 1.385 447 I CB -1.761 36.117 38.000 -0.204 0.000 1.064 447 I HN 0.226 nan 8.210 nan 0.000 0.414 448 S N 0.816 116.388 115.700 -0.213 0.000 2.370 448 S HA -0.214 4.251 4.470 -0.008 0.000 0.226 448 S C 1.682 176.179 174.600 -0.172 0.000 1.033 448 S CA 1.867 59.977 58.200 -0.150 0.000 1.011 448 S CB -0.166 62.970 63.200 -0.106 0.000 0.852 448 S HN 0.367 nan 8.310 nan 0.000 0.457 449 D N 0.832 121.092 120.400 -0.233 0.000 2.117 449 D HA -0.038 4.597 4.640 -0.008 0.000 0.198 449 D C 1.857 177.992 176.300 -0.274 0.000 0.982 449 D CA 0.706 54.569 54.000 -0.229 0.000 0.828 449 D CB -0.537 40.129 40.800 -0.224 0.000 0.967 449 D HN 0.342 nan 8.370 nan 0.000 0.464 450 L N 0.956 121.939 121.223 -0.400 0.000 2.083 450 L HA -0.105 4.230 4.340 -0.008 0.000 0.209 450 L C 1.808 178.584 176.870 -0.157 0.000 1.083 450 L CA 1.727 56.380 54.840 -0.311 0.000 0.752 450 L CB -0.253 41.600 42.059 -0.344 0.000 0.899 450 L HN -0.170 nan 8.230 nan 0.000 0.433 451 K N -1.101 119.215 120.400 -0.140 0.000 2.288 451 K HA -0.095 4.220 4.320 -0.008 0.000 0.201 451 K C 2.018 178.579 176.600 -0.066 0.000 1.048 451 K CA 0.921 57.159 56.287 -0.082 0.000 0.956 451 K CB -0.004 32.452 32.500 -0.074 0.000 0.746 451 K HN 0.462 nan 8.250 nan 0.000 0.461 452 Q N 0.402 120.153 119.800 -0.082 0.000 2.369 452 Q HA -0.024 4.311 4.340 -0.008 0.000 0.206 452 Q C 0.290 176.262 176.000 -0.047 0.000 0.963 452 Q CA 0.290 56.056 55.803 -0.062 0.000 0.894 452 Q CB -0.194 28.503 28.738 -0.069 0.000 0.965 452 Q HN 0.370 nan 8.270 nan 0.000 0.475 453 I N -1.282 119.261 120.570 -0.045 0.000 2.529 453 I HA 0.123 4.288 4.170 -0.008 0.000 0.284 453 I C 0.060 176.173 176.117 -0.008 0.000 1.082 453 I CA -0.979 60.309 61.300 -0.020 0.000 1.406 453 I CB 0.838 38.837 38.000 -0.002 0.000 1.405 453 I HN -0.247 nan 8.210 nan 0.000 0.548 454 V N 5.121 125.034 119.914 -0.001 0.000 2.427 454 V HA 0.493 4.608 4.120 -0.008 0.000 0.268 454 V C -2.052 174.051 176.094 0.014 0.000 1.046 454 V CA -1.387 60.914 62.300 0.003 0.000 0.970 454 V CB -0.322 31.501 31.823 0.001 0.000 1.001 454 V HN 0.816 nan 8.190 nan 0.000 0.476 455 P HA 0.188 nan 4.420 nan 0.000 0.268 455 P C 0.287 177.600 177.300 0.021 0.000 1.205 455 P CA -0.346 62.766 63.100 0.021 0.000 0.771 455 P CB 0.651 32.360 31.700 0.015 0.000 0.858 456 R N 0.000 120.517 120.500 0.028 0.000 2.786 456 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 456 R CA 0.000 56.115 56.100 0.026 0.000 0.921 456 R CB 0.000 30.319 30.300 0.032 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535