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 2wtx_1_D DATA FIRST_RESID 1 DATA SEQUENCE SRLVVVSNRI APPDEHAASA 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 KQIVPRS 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 0.000 174.609 174.600 0.014 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 R N 2.052 122.564 120.500 0.019 0.000 2.538 2 R HA 0.185 4.525 4.340 0.001 0.000 0.282 2 R C -0.572 175.752 176.300 0.041 0.000 1.009 2 R CA 0.109 56.224 56.100 0.025 0.000 1.063 2 R CB 0.169 30.484 30.300 0.024 0.000 0.945 2 R HN 0.210 nan 8.270 nan 0.000 0.414 3 L N 5.448 126.699 121.223 0.047 0.000 2.289 3 L HA 0.350 4.691 4.340 0.001 0.000 0.285 3 L C -1.165 175.760 176.870 0.092 0.000 1.049 3 L CA -0.271 54.618 54.840 0.082 0.000 0.804 3 L CB 1.874 43.989 42.059 0.094 0.000 1.195 3 L HN 0.335 nan 8.230 nan 0.000 0.428 4 V N 5.974 125.970 119.914 0.137 0.000 2.409 4 V HA 0.532 4.653 4.120 0.001 0.000 0.291 4 V C -0.394 175.831 176.094 0.219 0.000 1.020 4 V CA -0.638 61.756 62.300 0.156 0.000 0.848 4 V CB 1.728 33.637 31.823 0.143 0.000 0.990 4 V HN 0.565 nan 8.190 nan 0.000 0.430 5 V N 5.522 125.550 119.914 0.190 0.000 2.513 5 V HA 0.621 4.742 4.120 0.001 0.000 0.299 5 V C -0.356 175.926 176.094 0.314 0.000 1.035 5 V CA -0.609 61.784 62.300 0.155 0.000 0.889 5 V CB 2.130 33.835 31.823 -0.197 0.000 0.988 5 V HN 0.593 nan 8.190 nan 0.000 0.440 6 V N 3.728 123.836 119.914 0.322 0.000 2.531 6 V HA 0.803 4.923 4.120 0.001 0.000 0.301 6 V C -0.164 176.120 176.094 0.316 0.000 1.034 6 V CA -0.254 62.277 62.300 0.385 0.000 0.865 6 V CB 1.893 33.868 31.823 0.254 0.000 0.995 6 V HN 1.067 nan 8.190 nan 0.000 0.424 7 S N 2.536 118.445 115.700 0.348 0.000 2.638 7 S HA 0.388 4.859 4.470 0.001 0.000 0.274 7 S C 0.664 175.364 174.600 0.166 0.000 1.157 7 S CA -0.441 57.919 58.200 0.267 0.000 0.826 7 S CB 1.737 65.096 63.200 0.265 0.000 1.139 7 S HN 0.631 nan 8.310 nan 0.000 0.474 8 N N 0.510 119.255 118.700 0.075 0.000 2.069 8 N HA -0.115 4.626 4.740 0.001 0.000 0.191 8 N C -0.209 175.306 175.510 0.008 0.000 1.031 8 N CA 0.955 53.991 53.050 -0.023 0.000 0.852 8 N CB -0.011 38.164 38.487 -0.519 0.000 1.018 8 N HN 0.418 nan 8.380 nan 0.000 0.423 9 R N 0.741 121.201 120.500 -0.067 0.000 2.686 9 R HA 0.376 4.716 4.340 0.001 0.000 0.286 9 R C -0.355 175.774 176.300 -0.285 0.000 0.969 9 R CA -0.700 55.271 56.100 -0.214 0.000 0.898 9 R CB 1.764 31.924 30.300 -0.234 0.000 1.183 9 R HN 0.237 nan 8.270 nan 0.000 0.456 10 I N -0.580 119.646 120.570 -0.573 0.000 2.566 10 I HA 0.663 4.834 4.170 0.001 0.000 0.303 10 I C 0.497 176.164 176.117 -0.750 0.000 0.983 10 I CA -0.851 59.811 61.300 -1.064 0.000 1.235 10 I CB 1.608 38.873 38.000 -1.227 0.000 1.386 10 I HN 0.481 nan 8.210 nan 0.000 0.494 11 A N 4.391 126.738 122.820 -0.789 0.000 2.296 11 A HA 0.622 4.943 4.320 0.001 0.000 0.264 11 A C -2.286 175.078 177.584 -0.367 0.000 1.097 11 A CA -1.382 50.466 52.037 -0.314 0.000 0.811 11 A CB -0.806 18.220 19.000 0.044 0.000 1.072 11 A HN 0.680 nan 8.150 nan 0.000 0.495 12 P HA 0.075 nan 4.420 nan 0.000 0.264 12 P C -2.355 174.605 177.300 -0.566 0.000 1.179 12 P CA -0.450 62.430 63.100 -0.367 0.000 0.763 12 P CB -0.057 31.491 31.700 -0.254 0.000 0.806 13 P HA 0.092 nan 4.420 nan 0.000 0.230 13 P C -0.751 175.666 177.300 -1.470 0.000 1.791 13 P CA 0.732 62.753 63.100 -1.797 0.000 1.020 13 P CB 0.006 30.975 31.700 -1.219 0.000 1.977 14 D N 0.357 120.253 120.400 -0.841 0.000 2.837 14 D HA 0.083 4.724 4.640 0.001 0.000 0.220 14 D C 0.612 176.901 176.300 -0.018 0.000 1.236 14 D CA -0.434 53.351 54.000 -0.358 0.000 0.838 14 D CB 1.745 42.403 40.800 -0.236 0.000 1.647 14 D HN -0.120 nan 8.370 nan 0.000 0.486 15 E N 0.257 120.467 120.200 0.017 0.000 2.204 15 E HA -0.159 4.191 4.350 0.001 0.000 0.195 15 E C 0.953 177.559 176.600 0.011 0.000 0.990 15 E CA 0.850 57.279 56.400 0.049 0.000 0.821 15 E CB 0.132 29.806 29.700 -0.044 0.000 0.750 15 E HN 0.402 nan 8.360 nan 0.000 0.477 16 H N -0.671 118.444 119.070 0.075 0.000 2.559 16 H HA 0.126 4.683 4.556 0.001 0.000 0.273 16 H C 1.737 177.090 175.328 0.043 0.000 1.000 16 H CA 0.784 56.861 56.048 0.049 0.000 1.195 16 H CB -0.094 29.681 29.762 0.023 0.000 1.368 16 H HN 0.164 nan 8.280 nan 0.000 0.592 17 A N 0.995 123.893 122.820 0.130 0.000 2.125 17 A HA -0.031 4.290 4.320 0.001 0.000 0.219 17 A C 2.576 180.233 177.584 0.121 0.000 1.156 17 A CA 1.090 53.186 52.037 0.098 0.000 0.671 17 A CB -0.474 18.572 19.000 0.078 0.000 0.794 17 A HN 0.409 nan 8.150 nan 0.000 0.459 18 A N 0.319 123.223 122.820 0.139 0.000 2.067 18 A HA -0.026 4.295 4.320 0.001 0.000 0.219 18 A C 2.251 179.893 177.584 0.096 0.000 1.158 18 A CA 1.779 53.886 52.037 0.117 0.000 0.661 18 A CB -0.667 18.402 19.000 0.114 0.000 0.801 18 A HN 0.986 nan 8.150 nan 0.000 0.452 19 S N -1.019 114.741 115.700 0.099 0.000 2.593 19 S HA 0.419 4.890 4.470 0.001 0.000 0.217 19 S C 1.477 176.119 174.600 0.071 0.000 0.966 19 S CA 0.581 58.828 58.200 0.079 0.000 0.914 19 S CB -0.019 63.222 63.200 0.069 0.000 0.776 19 S HN 0.701 nan 8.310 nan 0.000 0.523 20 A N 1.157 124.021 122.820 0.073 0.000 2.169 20 A HA 0.578 4.899 4.320 0.001 0.000 0.212 20 A C 1.550 179.182 177.584 0.080 0.000 1.153 20 A CA 0.440 52.521 52.037 0.074 0.000 0.756 20 A CB -1.157 17.880 19.000 0.061 0.000 0.813 20 A HN 1.407 nan 8.150 nan 0.000 0.471 21 G N -1.553 107.291 108.800 0.074 0.000 2.645 21 G HA2 0.305 4.265 3.960 0.001 0.000 0.246 21 G HA3 0.305 4.265 3.960 0.001 0.000 0.246 21 G C 1.117 176.050 174.900 0.054 0.000 1.322 21 G CA 0.236 45.374 45.100 0.064 0.000 0.898 21 G HN 2.454 nan 8.290 nan 0.000 0.573 22 G N -2.692 106.132 108.800 0.040 0.000 2.642 22 G HA2 0.116 4.077 3.960 0.001 0.000 0.231 22 G HA3 0.116 4.077 3.960 0.001 0.000 0.231 22 G C 0.807 175.682 174.900 -0.042 0.000 1.338 22 G CA 0.453 45.562 45.100 0.014 0.000 0.883 22 G HN 1.796 nan 8.290 nan 0.000 0.570 23 L N 0.998 122.173 121.223 -0.079 0.000 2.187 23 L HA 0.081 4.422 4.340 0.001 0.000 0.213 23 L C 3.479 180.236 176.870 -0.189 0.000 1.100 23 L CA 3.098 57.823 54.840 -0.191 0.000 0.765 23 L CB -1.187 40.733 42.059 -0.233 0.000 0.904 23 L HN 1.165 nan 8.230 nan 0.000 0.437 24 A N -0.728 122.081 122.820 -0.019 0.000 1.948 24 A HA -0.208 4.113 4.320 0.001 0.000 0.220 24 A C 2.342 179.885 177.584 -0.068 0.000 1.177 24 A CA 2.128 54.185 52.037 0.033 0.000 0.636 24 A CB -0.944 18.201 19.000 0.242 0.000 0.815 24 A HN 0.254 nan 8.150 nan 0.000 0.449 25 V N -0.199 119.687 119.914 -0.046 0.000 2.237 25 V HA -0.184 3.937 4.120 0.001 0.000 0.245 25 V C 2.825 178.901 176.094 -0.030 0.000 1.046 25 V CA 2.041 64.329 62.300 -0.018 0.000 1.007 25 V CB -1.816 29.999 31.823 -0.013 0.000 0.638 25 V HN 0.564 nan 8.190 nan 0.000 0.445 26 G N 0.080 108.845 108.800 -0.059 0.000 2.433 26 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 26 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 26 G C 1.612 176.516 174.900 0.006 0.000 1.186 26 G CA 1.195 46.366 45.100 0.119 0.000 0.779 26 G HN 0.477 nan 8.290 nan 0.000 0.543 27 I N 0.116 120.496 120.570 -0.316 0.000 2.151 27 I HA -0.166 4.005 4.170 0.001 0.000 0.243 27 I C 2.589 178.469 176.117 -0.394 0.000 1.080 27 I CA 0.552 61.491 61.300 -0.601 0.000 1.339 27 I CB -0.223 37.037 38.000 -1.235 0.000 1.039 27 I HN 0.074 nan 8.210 nan 0.000 0.409 28 L N 0.757 121.821 121.223 -0.264 0.000 2.093 28 L HA -0.090 4.250 4.340 0.001 0.000 0.208 28 L C 2.587 179.447 176.870 -0.017 0.000 1.085 28 L CA 2.029 56.819 54.840 -0.083 0.000 0.755 28 L CB -1.982 40.108 42.059 0.051 0.000 0.904 28 L HN 0.257 nan 8.230 nan 0.000 0.435 29 G N -0.893 107.917 108.800 0.016 0.000 2.446 29 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 29 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 29 G C 1.702 176.636 174.900 0.057 0.000 1.168 29 G CA 1.062 46.197 45.100 0.059 0.000 0.771 29 G HN 0.511 nan 8.290 nan 0.000 0.551 30 A N 0.372 123.234 122.820 0.069 0.000 1.902 30 A HA 0.087 4.408 4.320 0.001 0.000 0.217 30 A C 2.461 180.068 177.584 0.038 0.000 1.181 30 A CA 1.404 53.498 52.037 0.095 0.000 0.623 30 A CB -0.387 18.751 19.000 0.230 0.000 0.818 30 A HN 0.367 nan 8.150 nan 0.000 0.443 31 L N -0.003 121.207 121.223 -0.022 0.000 2.109 31 L HA -0.186 4.155 4.340 0.001 0.000 0.207 31 L C 2.662 179.512 176.870 -0.034 0.000 1.086 31 L CA 1.699 56.506 54.840 -0.055 0.000 0.760 31 L CB -0.391 41.580 42.059 -0.147 0.000 0.910 31 L HN 0.548 nan 8.230 nan 0.000 0.437 32 K N 0.387 120.780 120.400 -0.012 0.000 2.148 32 K HA -0.075 4.245 4.320 0.001 0.000 0.204 32 K C 2.058 178.668 176.600 0.016 0.000 1.050 32 K CA 1.313 57.605 56.287 0.008 0.000 0.942 32 K CB -0.379 32.138 32.500 0.029 0.000 0.724 32 K HN 0.189 nan 8.250 nan 0.000 0.446 33 A N 1.707 124.539 122.820 0.021 0.000 1.898 33 A HA 0.081 4.402 4.320 0.001 0.000 0.216 33 A C 2.386 179.979 177.584 0.015 0.000 1.181 33 A CA 1.641 53.692 52.037 0.022 0.000 0.620 33 A CB -0.509 18.507 19.000 0.027 0.000 0.819 33 A HN 0.474 nan 8.150 nan 0.000 0.442 34 A N -1.745 121.083 122.820 0.013 0.000 2.063 34 A HA 0.486 4.806 4.320 0.001 0.000 0.211 34 A C 1.445 179.033 177.584 0.006 0.000 1.177 34 A CA 1.199 53.243 52.037 0.011 0.000 0.759 34 A CB -0.804 18.206 19.000 0.017 0.000 0.857 34 A HN 2.142 nan 8.150 nan 0.000 0.468 35 G N -2.598 106.199 108.800 -0.005 0.000 2.716 35 G HA2 0.440 4.400 3.960 0.001 0.000 0.686 35 G HA3 0.440 4.400 3.960 0.001 0.000 0.686 35 G C 0.445 175.332 174.900 -0.022 0.000 1.337 35 G CA -0.015 45.075 45.100 -0.017 0.000 0.829 35 G HN 2.093 nan 8.290 nan 0.000 0.599 36 G N -0.345 108.428 108.800 -0.045 0.000 2.553 36 G HA2 0.546 4.507 3.960 0.001 0.000 0.106 36 G HA3 0.546 4.507 3.960 0.001 0.000 0.106 36 G C -1.488 173.379 174.900 -0.054 0.000 1.126 36 G CA 0.205 45.288 45.100 -0.028 0.000 1.075 36 G HN 1.932 nan 8.290 nan 0.000 0.472 37 L N -0.134 121.078 121.223 -0.018 0.000 2.505 37 L HA 0.600 4.941 4.340 0.001 0.000 0.266 37 L C -1.979 174.965 176.870 0.123 0.000 0.954 37 L CA -0.413 54.447 54.840 0.033 0.000 0.852 37 L CB 1.843 43.958 42.059 0.093 0.000 1.282 37 L HN 0.739 nan 8.230 nan 0.000 0.403 38 W N 6.569 127.776 121.300 -0.154 0.000 2.361 38 W HA 0.431 5.091 4.660 0.001 0.000 0.314 38 W C -1.646 174.939 176.519 0.110 0.000 1.041 38 W CA -1.517 55.785 57.345 -0.073 0.000 1.241 38 W CB 1.217 30.528 29.460 -0.248 0.000 1.279 38 W HN 0.370 nan 8.180 nan 0.000 0.436 39 F N 5.642 125.809 119.950 0.362 0.000 2.482 39 F HA 0.812 5.339 4.527 0.001 0.000 0.331 39 F C 0.173 176.094 175.800 0.203 0.000 1.115 39 F CA -0.019 58.117 58.000 0.227 0.000 0.955 39 F CB 1.510 40.657 39.000 0.246 0.000 1.136 39 F HN 0.496 nan 8.300 nan 0.000 0.452 40 G N 3.623 112.123 108.800 -0.500 0.000 2.349 40 G HA2 0.193 4.154 3.960 0.001 0.000 0.294 40 G HA3 0.193 4.154 3.960 0.001 0.000 0.294 40 G C -2.558 171.806 174.900 -0.893 0.000 1.380 40 G CA -1.006 43.830 45.100 -0.440 0.000 0.811 40 G HN 0.788 nan 8.290 nan 0.000 0.519 41 W N 1.588 122.276 121.300 -1.020 0.000 2.266 41 W HA 0.467 5.127 4.660 0.001 0.000 0.317 41 W C 1.590 177.624 176.519 -0.809 0.000 1.310 41 W CA 0.078 56.659 57.345 -1.273 0.000 1.207 41 W CB 1.415 30.444 29.460 -0.719 0.000 1.199 41 W HN 0.783 nan 8.180 nan 0.000 0.544 42 S N 3.490 118.605 115.700 -0.975 0.000 2.474 42 S HA 0.055 4.526 4.470 0.001 0.000 0.235 42 S C 1.605 175.522 174.600 -1.138 0.000 0.997 42 S CA 0.883 58.574 58.200 -0.848 0.000 0.949 42 S CB -0.552 62.318 63.200 -0.550 0.000 0.766 42 S HN 1.770 nan 8.310 nan 0.000 0.517 43 G N 0.254 107.733 108.800 -2.202 0.000 2.157 43 G HA2 -0.175 3.786 3.960 0.001 0.000 0.248 43 G HA3 -0.175 3.786 3.960 0.001 0.000 0.248 43 G C -0.300 173.917 174.900 -1.138 0.000 0.979 43 G CA 0.181 43.933 45.100 -2.246 0.000 0.650 43 G HN 0.544 nan 8.290 nan 0.000 0.529 44 E N 0.948 120.750 120.200 -0.663 0.000 2.195 44 E HA 0.578 4.929 4.350 0.001 0.000 0.271 44 E C 0.547 177.243 176.600 0.160 0.000 0.923 44 E CA 0.170 56.469 56.400 -0.168 0.000 0.790 44 E CB 1.731 31.322 29.700 -0.182 0.000 1.155 44 E HN 0.479 nan 8.360 nan 0.000 0.402 45 T N -1.362 113.279 114.554 0.145 0.000 2.934 45 T HA 0.685 5.036 4.350 0.001 0.000 0.283 45 T C 0.648 175.398 174.700 0.082 0.000 1.005 45 T CA 0.206 62.401 62.100 0.158 0.000 1.041 45 T CB 1.420 70.364 68.868 0.127 0.000 1.042 45 T HN 0.704 nan 8.240 nan 0.000 0.505 46 G N 1.876 110.719 108.800 0.071 0.000 2.796 46 G HA2 -0.053 3.908 3.960 0.001 0.000 0.571 46 G HA3 -0.053 3.908 3.960 0.001 0.000 0.571 46 G C -0.080 174.845 174.900 0.043 0.000 1.370 46 G CA -0.307 44.819 45.100 0.043 0.000 0.856 46 G HN 1.642 nan 8.290 nan 0.000 0.538 47 N N -0.894 117.823 118.700 0.028 0.000 2.740 47 N HA -0.161 4.579 4.740 0.001 0.000 0.248 47 N C 1.124 176.658 175.510 0.041 0.000 1.062 47 N CA 1.756 54.822 53.050 0.026 0.000 0.704 47 N CB -1.018 37.479 38.487 0.017 0.000 0.968 47 N HN 0.865 nan 8.380 nan 0.000 0.547 48 E N 0.091 120.316 120.200 0.041 0.000 2.077 48 E HA -0.088 4.263 4.350 0.001 0.000 0.193 48 E C -0.028 176.597 176.600 0.041 0.000 0.989 48 E CA 1.139 57.568 56.400 0.048 0.000 0.800 48 E CB 0.038 29.754 29.700 0.027 0.000 0.746 48 E HN 0.376 nan 8.360 nan 0.000 0.452 49 D N 0.948 121.363 120.400 0.026 0.000 2.441 49 D HA 0.246 4.887 4.640 0.001 0.000 0.221 49 D C -0.831 175.483 176.300 0.025 0.000 1.156 49 D CA 0.187 54.199 54.000 0.020 0.000 0.896 49 D CB 0.510 41.316 40.800 0.009 0.000 1.028 49 D HN -0.035 nan 8.370 nan 0.000 0.509 50 Q N 1.827 121.649 119.800 0.036 0.000 2.426 50 Q HA 0.376 4.717 4.340 0.001 0.000 0.278 50 Q C -2.656 173.375 176.000 0.051 0.000 1.007 50 Q CA -1.695 54.131 55.803 0.038 0.000 0.850 50 Q CB 2.197 30.961 28.738 0.042 0.000 1.427 50 Q HN 0.137 nan 8.270 nan 0.000 0.391 51 P HA 0.097 nan 4.420 nan 0.000 0.274 51 P C -0.500 176.848 177.300 0.080 0.000 1.231 51 P CA -0.432 62.703 63.100 0.058 0.000 0.790 51 P CB 0.552 32.278 31.700 0.044 0.000 0.951 52 L N 1.581 122.871 121.223 0.112 0.000 2.559 52 L HA 0.004 4.345 4.340 0.001 0.000 0.282 52 L C 1.170 178.097 176.870 0.095 0.000 1.232 52 L CA 0.903 55.831 54.840 0.146 0.000 0.885 52 L CB -0.602 41.580 42.059 0.206 0.000 1.131 52 L HN 0.574 nan 8.230 nan 0.000 0.498 53 K N 4.308 124.747 120.400 0.065 0.000 2.312 53 K HA 0.194 4.515 4.320 0.001 0.000 0.287 53 K C -0.555 176.079 176.600 0.057 0.000 1.062 53 K CA -0.394 55.912 56.287 0.032 0.000 0.934 53 K CB 0.567 33.054 32.500 -0.021 0.000 1.027 53 K HN 0.484 nan 8.250 nan 0.000 0.478 54 K N 2.961 123.402 120.400 0.068 0.000 2.323 54 K HA 0.357 4.677 4.320 0.001 0.000 0.259 54 K C -1.212 175.447 176.600 0.099 0.000 0.947 54 K CA -0.839 55.511 56.287 0.104 0.000 0.819 54 K CB 2.214 34.778 32.500 0.107 0.000 1.109 54 K HN 0.208 nan 8.250 nan 0.000 0.429 55 V N 3.236 123.244 119.914 0.156 0.000 2.487 55 V HA 0.332 4.453 4.120 0.001 0.000 0.298 55 V C -0.577 175.703 176.094 0.309 0.000 1.028 55 V CA -0.845 61.549 62.300 0.157 0.000 0.860 55 V CB 1.593 33.443 31.823 0.045 0.000 0.991 55 V HN 0.642 nan 8.190 nan 0.000 0.427 56 K N 4.633 125.167 120.400 0.223 0.000 2.394 56 K HA 0.507 4.827 4.320 0.001 0.000 0.260 56 K C -0.875 175.870 176.600 0.242 0.000 0.967 56 K CA -0.721 55.716 56.287 0.250 0.000 0.855 56 K CB 0.832 33.418 32.500 0.144 0.000 1.101 56 K HN 0.480 nan 8.250 nan 0.000 0.433 57 K N 3.241 123.876 120.400 0.392 0.000 2.449 57 K HA 0.285 4.606 4.320 0.001 0.000 0.257 57 K C 0.418 177.148 176.600 0.217 0.000 0.989 57 K CA -0.199 56.255 56.287 0.279 0.000 0.916 57 K CB 1.438 34.113 32.500 0.292 0.000 1.136 57 K HN 0.941 nan 8.250 nan 0.000 0.439 58 G N 4.315 113.191 108.800 0.126 0.000 2.596 58 G HA2 -0.421 3.539 3.960 0.001 0.000 0.304 58 G HA3 -0.421 3.539 3.960 0.001 0.000 0.304 58 G C 0.510 175.452 174.900 0.069 0.000 1.189 58 G CA 0.662 45.814 45.100 0.086 0.000 0.986 58 G HN 0.681 nan 8.290 nan 0.000 0.548 59 N N 1.164 119.891 118.700 0.046 0.000 2.322 59 N HA 0.247 4.988 4.740 0.001 0.000 0.194 59 N C 0.588 176.083 175.510 -0.026 0.000 1.126 59 N CA 0.480 53.540 53.050 0.016 0.000 0.845 59 N CB 0.044 38.538 38.487 0.012 0.000 0.976 59 N HN 0.700 nan 8.380 nan 0.000 0.475 60 I N 0.639 121.176 120.570 -0.056 0.000 2.404 60 I HA 0.243 4.414 4.170 0.001 0.000 0.293 60 I C -0.454 175.522 176.117 -0.235 0.000 0.992 60 I CA -0.603 60.537 61.300 -0.267 0.000 1.149 60 I CB 1.928 39.590 38.000 -0.562 0.000 1.315 60 I HN -0.172 nan 8.210 nan 0.000 0.446 61 T N 4.951 119.378 114.554 -0.211 0.000 2.823 61 T HA 0.383 4.734 4.350 0.001 0.000 0.279 61 T C -0.789 173.870 174.700 -0.069 0.000 0.998 61 T CA -0.445 61.655 62.100 0.000 0.000 0.994 61 T CB 0.989 69.900 68.868 0.072 0.000 0.960 61 T HN 0.352 nan 8.240 nan 0.000 0.448 62 W N 1.868 123.211 121.300 0.072 0.000 2.478 62 W HA 0.651 5.311 4.660 0.001 0.000 0.318 62 W C -0.166 176.356 176.519 0.005 0.000 1.062 62 W CA -1.070 56.287 57.345 0.020 0.000 1.210 62 W CB 1.487 30.897 29.460 -0.083 0.000 1.325 62 W HN 0.640 nan 8.180 nan 0.000 0.496 63 A N 2.816 125.751 122.820 0.192 0.000 2.359 63 A HA 0.726 5.047 4.320 0.001 0.000 0.303 63 A C -0.475 177.112 177.584 0.005 0.000 1.066 63 A CA -0.438 51.701 52.037 0.170 0.000 0.730 63 A CB 1.414 20.612 19.000 0.330 0.000 1.211 63 A HN 0.480 nan 8.150 nan 0.000 0.439 64 S N 0.844 116.517 115.700 -0.044 0.000 2.627 64 S HA 0.958 5.428 4.470 0.001 0.000 0.283 64 S C -0.617 173.951 174.600 -0.053 0.000 1.127 64 S CA -0.687 57.361 58.200 -0.254 0.000 0.863 64 S CB 1.367 64.338 63.200 -0.382 0.000 1.121 64 S HN 1.503 nan 8.310 nan 0.000 0.479 65 F N -0.995 118.874 119.950 -0.135 0.000 2.643 65 F HA 0.706 5.234 4.527 0.001 0.000 0.314 65 F C -0.621 175.214 175.800 0.058 0.000 1.096 65 F CA -1.212 56.766 58.000 -0.038 0.000 0.953 65 F CB 0.753 39.731 39.000 -0.036 0.000 1.345 65 F HN 0.465 nan 8.300 nan 0.000 0.468 66 N N 0.735 119.562 118.700 0.210 0.000 2.476 66 N HA 0.614 5.355 4.740 0.001 0.000 0.276 66 N C -1.534 174.154 175.510 0.296 0.000 1.204 66 N CA -0.427 52.771 53.050 0.245 0.000 0.974 66 N CB 1.728 40.294 38.487 0.131 0.000 1.204 66 N HN 0.398 nan 8.380 nan 0.000 0.543 67 L N 0.182 121.536 121.223 0.219 0.000 2.354 67 L HA 0.337 4.678 4.340 0.001 0.000 0.269 67 L C 0.593 177.480 176.870 0.029 0.000 1.005 67 L CA -0.687 54.161 54.840 0.013 0.000 0.819 67 L CB 1.446 43.317 42.059 -0.313 0.000 1.311 67 L HN 0.676 nan 8.230 nan 0.000 0.423 68 S N 0.544 116.243 115.700 -0.002 0.000 2.573 68 S HA 0.065 4.535 4.470 0.001 0.000 0.277 68 S C 1.055 175.659 174.600 0.008 0.000 1.346 68 S CA 0.122 58.327 58.200 0.008 0.000 1.034 68 S CB 0.569 63.767 63.200 -0.003 0.000 0.879 68 S HN 0.708 nan 8.310 nan 0.000 0.528 69 E N 0.882 121.098 120.200 0.026 0.000 2.085 69 E HA -0.238 4.113 4.350 0.001 0.000 0.194 69 E C 2.156 178.777 176.600 0.035 0.000 0.994 69 E CA 1.671 58.093 56.400 0.037 0.000 0.801 69 E CB -0.231 29.492 29.700 0.039 0.000 0.743 69 E HN 0.834 nan 8.360 nan 0.000 0.453 70 Q N 0.009 119.824 119.800 0.025 0.000 2.050 70 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 70 Q C 1.438 177.458 176.000 0.032 0.000 0.980 70 Q CA 1.841 57.661 55.803 0.029 0.000 0.840 70 Q CB -0.039 28.709 28.738 0.018 0.000 0.898 70 Q HN 0.304 nan 8.270 nan 0.000 0.424 71 D N 0.450 120.854 120.400 0.006 0.000 2.117 71 D HA -0.163 4.478 4.640 0.001 0.000 0.197 71 D C 1.878 178.202 176.300 0.040 0.000 0.987 71 D CA 0.709 54.704 54.000 -0.008 0.000 0.829 71 D CB -0.169 40.583 40.800 -0.081 0.000 0.961 71 D HN 0.203 nan 8.370 nan 0.000 0.460 72 L N 0.773 121.998 121.223 0.004 0.000 2.046 72 L HA -0.150 4.190 4.340 0.001 0.000 0.208 72 L C 1.699 178.661 176.870 0.153 0.000 1.077 72 L CA 1.779 56.633 54.840 0.023 0.000 0.747 72 L CB -0.407 41.627 42.059 -0.043 0.000 0.896 72 L HN -0.119 nan 8.230 nan 0.000 0.432 73 D N -1.134 119.338 120.400 0.120 0.000 2.117 73 D HA -0.183 4.457 4.640 0.001 0.000 0.198 73 D C 1.981 178.365 176.300 0.139 0.000 0.982 73 D CA 1.358 55.432 54.000 0.123 0.000 0.828 73 D CB 0.139 40.989 40.800 0.085 0.000 0.967 73 D HN 0.508 nan 8.370 nan 0.000 0.464 74 E N -1.225 119.066 120.200 0.152 0.000 2.086 74 E HA -0.120 4.231 4.350 0.001 0.000 0.190 74 E C 1.700 178.469 176.600 0.283 0.000 0.975 74 E CA 0.478 56.982 56.400 0.173 0.000 0.813 74 E CB -0.175 29.602 29.700 0.129 0.000 0.768 74 E HN 0.486 nan 8.360 nan 0.000 0.457 75 Y N -0.190 120.218 120.300 0.181 0.000 2.176 75 Y HA -0.226 4.324 4.550 0.001 0.000 0.291 75 Y C 2.032 178.163 175.900 0.385 0.000 1.122 75 Y CA 1.331 59.608 58.100 0.294 0.000 1.128 75 Y CB -0.114 38.436 38.460 0.149 0.000 1.005 75 Y HN 0.007 nan 8.280 nan 0.000 0.509 76 Y N 0.770 121.038 120.300 -0.053 0.000 2.217 76 Y HA 0.062 4.612 4.550 0.001 0.000 0.286 76 Y C 2.037 177.931 175.900 -0.009 0.000 1.117 76 Y CA 1.776 59.774 58.100 -0.170 0.000 1.113 76 Y CB -0.826 37.556 38.460 -0.131 0.000 1.053 76 Y HN 0.157 nan 8.280 nan 0.000 0.501 77 N N -0.300 118.411 118.700 0.018 0.000 2.104 77 N HA -0.195 4.546 4.740 0.001 0.000 0.190 77 N C 1.674 177.152 175.510 -0.054 0.000 1.024 77 N CA 1.759 54.761 53.050 -0.080 0.000 0.853 77 N CB -0.092 38.422 38.487 0.045 0.000 1.008 77 N HN 0.513 nan 8.380 nan 0.000 0.424 78 Q N -0.510 119.309 119.800 0.033 0.000 2.141 78 Q HA 0.069 4.410 4.340 0.001 0.000 0.194 78 Q C 1.482 177.512 176.000 0.051 0.000 0.975 78 Q CA 0.617 56.451 55.803 0.051 0.000 0.834 78 Q CB -0.076 28.714 28.738 0.087 0.000 0.916 78 Q HN 0.258 nan 8.270 nan 0.000 0.484 79 F N 1.080 121.025 119.950 -0.008 0.000 2.149 79 F HA -0.110 4.417 4.527 0.001 0.000 0.294 79 F C 2.402 178.137 175.800 -0.109 0.000 1.095 79 F CA 1.185 59.152 58.000 -0.056 0.000 1.276 79 F CB 0.017 38.979 39.000 -0.064 0.000 1.023 79 F HN -0.051 nan 8.300 nan 0.000 0.480 80 S N 0.502 116.225 115.700 0.038 0.000 2.348 80 S HA -0.186 4.284 4.470 0.001 0.000 0.221 80 S C 1.585 176.205 174.600 0.034 0.000 1.033 80 S CA 1.694 59.925 58.200 0.052 0.000 1.010 80 S CB -0.416 62.827 63.200 0.071 0.000 0.891 80 S HN 0.387 nan 8.310 nan 0.000 0.442 81 N N 0.755 119.407 118.700 -0.079 0.000 2.424 81 N HA 0.248 4.989 4.740 0.001 0.000 0.178 81 N C 0.929 176.470 175.510 0.051 0.000 1.060 81 N CA 0.781 53.782 53.050 -0.081 0.000 0.901 81 N CB 0.032 38.325 38.487 -0.323 0.000 0.979 81 N HN 0.395 nan 8.380 nan 0.000 0.451 82 A N -0.886 121.934 122.820 0.000 0.000 2.508 82 A HA 0.390 4.710 4.320 0.001 0.000 0.250 82 A C 1.351 178.904 177.584 -0.052 0.000 1.208 82 A CA -0.062 51.996 52.037 0.035 0.000 0.960 82 A CB 0.532 19.547 19.000 0.024 0.000 1.099 82 A HN 0.016 nan 8.150 nan 0.000 0.542 83 V N -0.797 118.994 119.914 -0.205 0.000 3.097 83 V HA 0.102 4.223 4.120 0.001 0.000 0.223 83 V C 2.167 178.045 176.094 -0.360 0.000 1.199 83 V CA 0.684 62.758 62.300 -0.377 0.000 1.260 83 V CB -0.822 30.473 31.823 -0.882 0.000 1.155 83 V HN 0.415 nan 8.190 nan 0.000 0.509 84 L N -0.294 120.632 121.223 -0.495 0.000 2.017 84 L HA -0.185 4.155 4.340 0.001 0.000 0.208 84 L C 2.458 179.088 176.870 -0.399 0.000 1.073 84 L CA 2.166 56.693 54.840 -0.522 0.000 0.745 84 L CB -0.496 41.250 42.059 -0.522 0.000 0.894 84 L HN 0.575 nan 8.230 nan 0.000 0.432 85 W N 2.709 123.787 121.300 -0.370 0.000 2.332 85 W HA -0.153 4.508 4.660 0.001 0.000 0.321 85 W C -0.602 176.000 176.519 0.138 0.000 1.219 85 W CA 1.976 59.208 57.345 -0.189 0.000 1.277 85 W CB -1.529 27.842 29.460 -0.149 0.000 1.161 85 W HN 0.111 nan 8.180 nan 0.000 0.476 86 P HA -0.170 nan 4.420 nan 0.000 0.215 86 P C 1.653 179.029 177.300 0.127 0.000 1.157 86 P CA 3.148 66.427 63.100 0.299 0.000 0.868 86 P CB -0.469 31.345 31.700 0.189 0.000 0.788 87 A N -0.309 122.538 122.820 0.045 0.000 1.873 87 A HA -0.186 4.135 4.320 0.001 0.000 0.218 87 A C 2.250 179.861 177.584 0.046 0.000 1.193 87 A CA 1.646 53.694 52.037 0.018 0.000 0.629 87 A CB -1.915 17.097 19.000 0.021 0.000 0.826 87 A HN 0.152 nan 8.150 nan 0.000 0.447 88 F N -1.362 118.419 119.950 -0.281 0.000 2.365 88 F HA -0.126 4.402 4.527 0.001 0.000 0.300 88 F C 1.623 177.144 175.800 -0.465 0.000 1.090 88 F CA 0.825 58.580 58.000 -0.409 0.000 1.408 88 F CB -0.078 38.639 39.000 -0.472 0.000 1.060 88 F HN 0.334 nan 8.300 nan 0.000 0.534 89 H N -1.977 117.057 119.070 -0.060 0.000 2.507 89 H HA 0.147 4.703 4.556 0.001 0.000 0.294 89 H C -0.617 174.858 175.328 0.246 0.000 1.064 89 H CA -0.286 55.779 56.048 0.028 0.000 1.138 89 H CB -0.620 29.020 29.762 -0.203 0.000 1.515 89 H HN 0.138 nan 8.280 nan 0.000 0.547 90 Y N -0.092 120.197 120.300 -0.018 0.000 3.929 90 Y HA -0.274 4.277 4.550 0.001 0.000 0.225 90 Y C 0.085 175.975 175.900 -0.016 0.000 1.200 90 Y CA -0.067 58.013 58.100 -0.034 0.000 1.791 90 Y CB -0.987 37.438 38.460 -0.059 0.000 1.561 90 Y HN 0.311 nan 8.280 nan 0.000 0.657 91 R N 0.544 121.104 120.500 0.099 0.000 2.983 91 R HA 0.280 4.621 4.340 0.001 0.000 0.300 91 R C 0.693 176.968 176.300 -0.040 0.000 1.367 91 R CA -0.429 55.682 56.100 0.017 0.000 1.564 91 R CB 0.227 30.515 30.300 -0.019 0.000 1.314 91 R HN 0.263 nan 8.270 nan 0.000 0.622 92 L N 1.232 122.425 121.223 -0.051 0.000 2.127 92 L HA -0.222 4.119 4.340 0.001 0.000 0.211 92 L C 2.127 178.955 176.870 -0.070 0.000 1.089 92 L CA 1.902 56.698 54.840 -0.073 0.000 0.757 92 L CB -0.372 41.634 42.059 -0.088 0.000 0.899 92 L HN 0.414 nan 8.230 nan 0.000 0.434 93 D N -1.160 119.196 120.400 -0.073 0.000 2.351 93 D HA -0.196 4.445 4.640 0.001 0.000 0.216 93 D C 1.766 178.010 176.300 -0.094 0.000 0.968 93 D CA 0.895 54.849 54.000 -0.076 0.000 0.899 93 D CB 0.065 40.819 40.800 -0.077 0.000 0.907 93 D HN 0.249 nan 8.370 nan 0.000 0.514 94 L N 0.834 121.985 121.223 -0.119 0.000 2.638 94 L HA 0.148 4.489 4.340 0.001 0.000 0.232 94 L C 0.853 177.682 176.870 -0.067 0.000 1.099 94 L CA -0.036 54.718 54.840 -0.144 0.000 0.883 94 L CB 0.323 42.196 42.059 -0.310 0.000 1.136 94 L HN 0.007 nan 8.230 nan 0.000 0.492 95 V N -0.173 119.713 119.914 -0.046 0.000 2.655 95 V HA 0.163 4.284 4.120 0.001 0.000 0.300 95 V C 0.137 176.234 176.094 0.004 0.000 1.044 95 V CA -0.233 62.053 62.300 -0.023 0.000 1.095 95 V CB 0.649 32.446 31.823 -0.042 0.000 0.952 95 V HN 0.280 nan 8.190 nan 0.000 0.485 96 Q N 5.247 125.056 119.800 0.015 0.000 2.788 96 Q HA 0.361 4.702 4.340 0.001 0.000 0.285 96 Q C -0.805 175.234 176.000 0.064 0.000 1.063 96 Q CA -0.180 55.645 55.803 0.036 0.000 0.958 96 Q CB 1.103 29.854 28.738 0.021 0.000 1.211 96 Q HN 0.904 nan 8.270 nan 0.000 0.478 97 F N 2.640 122.578 119.950 -0.019 0.000 2.456 97 F HA 0.206 4.734 4.527 0.001 0.000 0.358 97 F C -0.140 175.702 175.800 0.070 0.000 1.095 97 F CA 0.298 58.313 58.000 0.025 0.000 1.216 97 F CB 0.675 39.674 39.000 -0.002 0.000 1.125 97 F HN 0.136 nan 8.300 nan 0.000 0.549 98 Q N 6.336 125.718 119.800 -0.697 0.000 2.268 98 Q HA 0.219 4.559 4.340 0.001 0.000 0.266 98 Q C 0.576 176.213 176.000 -0.605 0.000 1.006 98 Q CA -0.839 54.703 55.803 -0.436 0.000 0.824 98 Q CB 2.022 30.678 28.738 -0.138 0.000 1.306 98 Q HN 0.722 nan 8.270 nan 0.000 0.424 99 R N 1.349 121.651 120.500 -0.329 0.000 2.134 99 R HA -0.176 4.165 4.340 0.001 0.000 0.248 99 R C -0.950 175.360 176.300 0.017 0.000 1.143 99 R CA 2.020 58.083 56.100 -0.062 0.000 0.957 99 R CB -1.272 29.100 30.300 0.119 0.000 0.867 99 R HN 0.453 nan 8.270 nan 0.000 0.441 100 P HA -0.079 nan 4.420 nan 0.000 0.218 100 P C 1.002 178.323 177.300 0.035 0.000 1.148 100 P CA 1.760 64.874 63.100 0.022 0.000 0.822 100 P CB -0.126 31.584 31.700 0.017 0.000 0.784 101 A N -0.795 122.042 122.820 0.028 0.000 1.877 101 A HA -0.206 4.114 4.320 0.001 0.000 0.216 101 A C 2.231 179.904 177.584 0.148 0.000 1.186 101 A CA 1.366 53.478 52.037 0.124 0.000 0.620 101 A CB -1.980 17.112 19.000 0.154 0.000 0.822 101 A HN 0.318 nan 8.150 nan 0.000 0.443 102 W N 1.093 122.292 121.300 -0.169 0.000 2.355 102 W HA -0.203 4.457 4.660 0.001 0.000 0.309 102 W C 1.088 177.529 176.519 -0.130 0.000 1.206 102 W CA 1.890 59.021 57.345 -0.357 0.000 1.284 102 W CB -0.216 29.143 29.460 -0.169 0.000 1.145 102 W HN 0.405 nan 8.180 nan 0.000 0.502 103 D N 0.056 120.399 120.400 -0.095 0.000 2.097 103 D HA -0.130 4.511 4.640 0.001 0.000 0.195 103 D C 2.380 178.587 176.300 -0.155 0.000 0.989 103 D CA 2.017 55.909 54.000 -0.179 0.000 0.827 103 D CB -1.169 39.609 40.800 -0.036 0.000 0.966 103 D HN 0.299 nan 8.370 nan 0.000 0.456 104 G N -0.118 108.657 108.800 -0.042 0.000 2.446 104 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 104 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 104 G C 1.614 176.541 174.900 0.044 0.000 1.168 104 G CA 0.833 45.941 45.100 0.012 0.000 0.771 104 G HN 0.272 nan 8.290 nan 0.000 0.551 105 Y N 1.212 121.468 120.300 -0.074 0.000 2.081 105 Y HA -0.139 4.412 4.550 0.001 0.000 0.280 105 Y C 2.663 178.461 175.900 -0.170 0.000 1.163 105 Y CA 1.619 59.709 58.100 -0.016 0.000 1.135 105 Y CB -0.363 37.954 38.460 -0.239 0.000 0.970 105 Y HN 0.111 nan 8.280 nan 0.000 0.498 106 L N -0.265 120.691 121.223 -0.444 0.000 2.046 106 L HA -0.252 4.089 4.340 0.001 0.000 0.208 106 L C 2.738 179.432 176.870 -0.294 0.000 1.077 106 L CA 1.824 56.377 54.840 -0.479 0.000 0.747 106 L CB -0.632 41.060 42.059 -0.611 0.000 0.896 106 L HN 0.205 nan 8.230 nan 0.000 0.432 107 R N -0.019 120.343 120.500 -0.229 0.000 2.083 107 R HA -0.183 4.157 4.340 0.001 0.000 0.237 107 R C 2.335 178.521 176.300 -0.191 0.000 1.137 107 R CA 1.898 57.895 56.100 -0.172 0.000 0.951 107 R CB -0.323 29.902 30.300 -0.125 0.000 0.851 107 R HN 0.271 nan 8.270 nan 0.000 0.434 108 V N 1.229 120.997 119.914 -0.244 0.000 2.548 108 V HA -0.168 3.953 4.120 0.001 0.000 0.249 108 V C 1.628 177.538 176.094 -0.306 0.000 1.055 108 V CA 1.827 63.908 62.300 -0.365 0.000 1.065 108 V CB -0.480 30.933 31.823 -0.683 0.000 0.681 108 V HN 0.416 nan 8.190 nan 0.000 0.462 109 N N 0.802 119.354 118.700 -0.246 0.000 2.104 109 N HA -0.174 4.567 4.740 0.001 0.000 0.190 109 N C 1.931 177.453 175.510 0.021 0.000 1.024 109 N CA 1.871 54.901 53.050 -0.033 0.000 0.853 109 N CB -0.319 38.123 38.487 -0.074 0.000 1.008 109 N HN 0.634 nan 8.380 nan 0.000 0.424 110 A N 1.878 124.640 122.820 -0.097 0.000 1.902 110 A HA -0.080 4.240 4.320 0.001 0.000 0.217 110 A C 2.327 179.851 177.584 -0.100 0.000 1.181 110 A CA 0.764 52.735 52.037 -0.110 0.000 0.623 110 A CB -0.789 18.136 19.000 -0.126 0.000 0.818 110 A HN 0.287 nan 8.150 nan 0.000 0.443 111 L N -0.924 120.227 121.223 -0.121 0.000 2.012 111 L HA -0.189 4.152 4.340 0.001 0.000 0.210 111 L C 2.312 179.103 176.870 -0.130 0.000 1.073 111 L CA 1.529 56.286 54.840 -0.138 0.000 0.748 111 L CB -0.303 41.647 42.059 -0.181 0.000 0.891 111 L HN 0.318 nan 8.230 nan 0.000 0.431 112 L N 0.001 121.177 121.223 -0.079 0.000 2.093 112 L HA -0.121 4.220 4.340 0.001 0.000 0.208 112 L C 2.823 179.820 176.870 0.211 0.000 1.085 112 L CA 1.872 56.742 54.840 0.051 0.000 0.755 112 L CB -1.424 40.745 42.059 0.183 0.000 0.904 112 L HN 0.254 nan 8.230 nan 0.000 0.435 113 A N -0.711 122.215 122.820 0.177 0.000 1.902 113 A HA -0.209 4.112 4.320 0.001 0.000 0.217 113 A C 2.046 179.555 177.584 -0.125 0.000 1.181 113 A CA 1.825 53.805 52.037 -0.094 0.000 0.623 113 A CB -0.595 18.205 19.000 -0.333 0.000 0.818 113 A HN 0.390 nan 8.150 nan 0.000 0.443 114 D N -0.202 120.136 120.400 -0.104 0.000 2.117 114 D HA -0.123 4.518 4.640 0.001 0.000 0.197 114 D C 1.905 178.154 176.300 -0.085 0.000 0.987 114 D CA 1.373 55.314 54.000 -0.098 0.000 0.829 114 D CB -0.237 40.510 40.800 -0.089 0.000 0.961 114 D HN 0.500 nan 8.370 nan 0.000 0.460 115 K N 0.214 120.570 120.400 -0.074 0.000 2.097 115 K HA 0.006 4.327 4.320 0.001 0.000 0.205 115 K C 2.204 178.737 176.600 -0.112 0.000 1.050 115 K CA 0.219 56.487 56.287 -0.031 0.000 0.938 115 K CB 0.051 32.567 32.500 0.027 0.000 0.718 115 K HN 0.123 nan 8.250 nan 0.000 0.442 116 L N 1.142 122.176 121.223 -0.315 0.000 2.109 116 L HA -0.114 4.227 4.340 0.001 0.000 0.207 116 L C 2.191 178.916 176.870 -0.241 0.000 1.086 116 L CA 0.798 55.312 54.840 -0.543 0.000 0.760 116 L CB -0.148 41.559 42.059 -0.586 0.000 0.910 116 L HN 0.271 nan 8.230 nan 0.000 0.437 117 L N 0.402 121.526 121.223 -0.165 0.000 1.997 117 L HA -0.218 4.122 4.340 0.001 0.000 0.216 117 L C -0.303 176.520 176.870 -0.078 0.000 1.074 117 L CA 1.847 56.618 54.840 -0.115 0.000 0.763 117 L CB -1.539 40.454 42.059 -0.110 0.000 0.890 117 L HN 0.251 nan 8.230 nan 0.000 0.434 118 P HA -0.150 nan 4.420 nan 0.000 0.223 118 P C 1.486 178.773 177.300 -0.022 0.000 1.144 118 P CA 1.226 64.306 63.100 -0.034 0.000 0.783 118 P CB 0.024 31.713 31.700 -0.018 0.000 0.771 119 L N -2.347 118.856 121.223 -0.033 0.000 2.509 119 L HA 0.099 4.440 4.340 0.001 0.000 0.222 119 L C 1.051 177.915 176.870 -0.010 0.000 1.123 119 L CA -0.051 54.783 54.840 -0.010 0.000 0.856 119 L CB -0.382 41.676 42.059 -0.002 0.000 0.985 119 L HN -0.030 nan 8.230 nan 0.000 0.456 120 L N 0.305 121.513 121.223 -0.026 0.000 2.395 120 L HA 0.232 4.572 4.340 0.001 0.000 0.269 120 L C -0.095 176.771 176.870 -0.006 0.000 1.133 120 L CA -0.053 54.778 54.840 -0.014 0.000 0.812 120 L CB 0.929 42.972 42.059 -0.027 0.000 1.125 120 L HN 0.149 nan 8.230 nan 0.000 0.452 121 Q N 0.454 120.256 119.800 0.004 0.000 2.351 121 Q HA 0.200 4.540 4.340 0.001 0.000 0.273 121 Q C -0.208 175.794 176.000 0.004 0.000 1.077 121 Q CA -0.791 55.014 55.803 0.004 0.000 0.843 121 Q CB 1.925 30.669 28.738 0.009 0.000 1.367 121 Q HN 0.511 nan 8.270 nan 0.000 0.449 122 D N 0.615 121.015 120.400 0.001 0.000 2.144 122 D HA -0.183 4.458 4.640 0.001 0.000 0.199 122 D C 0.773 177.076 176.300 0.005 0.000 0.984 122 D CA 1.456 55.456 54.000 -0.000 0.000 0.834 122 D CB 0.170 40.968 40.800 -0.003 0.000 0.955 122 D HN 0.583 nan 8.370 nan 0.000 0.465 123 D N 0.199 120.604 120.400 0.008 0.000 2.388 123 D HA -0.044 4.597 4.640 0.001 0.000 0.221 123 D C -0.554 175.757 176.300 0.017 0.000 1.133 123 D CA -0.284 53.722 54.000 0.010 0.000 0.831 123 D CB -0.082 40.721 40.800 0.006 0.000 0.962 123 D HN -0.087 nan 8.370 nan 0.000 0.502 124 D N 1.783 122.197 120.400 0.024 0.000 2.488 124 D HA 0.065 4.706 4.640 0.001 0.000 0.238 124 D C 0.881 177.211 176.300 0.050 0.000 1.138 124 D CA 0.162 54.185 54.000 0.039 0.000 0.873 124 D CB 1.031 41.859 40.800 0.046 0.000 1.183 124 D HN 0.428 nan 8.370 nan 0.000 0.458 125 I N -0.884 119.721 120.570 0.059 0.000 2.396 125 I HA 0.475 4.645 4.170 0.001 0.000 0.292 125 I C -0.178 176.022 176.117 0.139 0.000 0.999 125 I CA -0.721 60.624 61.300 0.075 0.000 1.310 125 I CB 0.911 38.934 38.000 0.039 0.000 1.404 125 I HN 0.084 nan 8.210 nan 0.000 0.496 126 I N 5.362 126.044 120.570 0.187 0.000 2.433 126 I HA 0.345 4.515 4.170 0.001 0.000 0.292 126 I C -1.287 175.080 176.117 0.417 0.000 1.001 126 I CA -0.304 61.164 61.300 0.280 0.000 1.119 126 I CB 1.956 40.113 38.000 0.261 0.000 1.289 126 I HN 0.648 nan 8.210 nan 0.000 0.438 127 W N 8.474 129.905 121.300 0.218 0.000 2.499 127 W HA 0.551 5.212 4.660 0.001 0.000 0.320 127 W C -1.686 174.963 176.519 0.218 0.000 1.010 127 W CA -1.070 56.392 57.345 0.194 0.000 1.267 127 W CB 1.048 30.571 29.460 0.105 0.000 1.316 127 W HN 0.124 nan 8.180 nan 0.000 0.431 128 I N 6.138 127.027 120.570 0.532 0.000 2.412 128 I HA 0.262 4.433 4.170 0.001 0.000 0.296 128 I C 0.088 176.230 176.117 0.041 0.000 0.987 128 I CA -0.844 60.694 61.300 0.398 0.000 1.180 128 I CB 1.317 39.741 38.000 0.708 0.000 1.340 128 I HN 0.335 nan 8.210 nan 0.000 0.455 129 H N 4.564 123.675 119.070 0.068 0.000 2.511 129 H HA 0.353 4.909 4.556 0.001 0.000 0.328 129 H C -0.674 174.756 175.328 0.170 0.000 1.044 129 H CA -0.311 55.744 56.048 0.011 0.000 1.212 129 H CB 1.731 31.506 29.762 0.022 0.000 1.428 129 H HN 0.595 nan 8.280 nan 0.000 0.483 130 D N 0.667 121.123 120.400 0.093 0.000 10.639 130 D HA -0.231 4.410 4.640 0.001 0.000 0.356 130 D C 0.757 177.364 176.300 0.512 0.000 3.104 130 D CA 0.645 54.851 54.000 0.344 0.000 2.568 130 D CB -0.359 40.705 40.800 0.440 0.000 1.215 130 D HN 0.660 nan 8.370 nan 0.000 0.959 131 Y N -0.151 120.380 120.300 0.385 0.000 2.483 131 Y HA 0.027 4.577 4.550 0.001 0.000 0.291 131 Y C 2.068 178.164 175.900 0.327 0.000 1.143 131 Y CA 1.902 60.181 58.100 0.299 0.000 1.289 131 Y CB -0.937 37.508 38.460 -0.024 0.000 0.983 131 Y HN 0.488 nan 8.280 nan 0.000 0.556 132 H N 0.514 119.599 119.070 0.025 0.000 2.518 132 H HA 0.042 4.599 4.556 0.001 0.000 0.289 132 H C 0.719 176.319 175.328 0.453 0.000 1.051 132 H CA 1.658 57.850 56.048 0.241 0.000 1.280 132 H CB -0.167 29.645 29.762 0.082 0.000 1.380 132 H HN 0.419 nan 8.280 nan 0.000 0.566 133 L N 0.122 121.680 121.223 0.558 0.000 3.366 133 L HA 0.167 4.508 4.340 0.001 0.000 0.304 133 L C 0.770 177.946 176.870 0.510 0.000 1.292 133 L CA -0.073 55.058 54.840 0.485 0.000 1.012 133 L CB 0.467 42.781 42.059 0.425 0.000 1.414 133 L HN 0.169 nan 8.230 nan 0.000 0.603 134 L N 0.595 122.100 121.223 0.470 0.000 2.051 134 L HA -0.176 4.165 4.340 0.001 0.000 0.214 134 L C -0.476 176.588 176.870 0.323 0.000 1.076 134 L CA 1.629 56.636 54.840 0.278 0.000 0.758 134 L CB -1.552 40.774 42.059 0.445 0.000 0.890 134 L HN 0.320 nan 8.230 nan 0.000 0.433 135 P HA -0.098 nan 4.420 nan 0.000 0.241 135 P C 1.335 178.746 177.300 0.185 0.000 1.191 135 P CA 0.617 63.831 63.100 0.191 0.000 0.771 135 P CB -0.011 31.717 31.700 0.048 0.000 0.929 136 F N 1.474 121.492 119.950 0.114 0.000 2.171 136 F HA -0.132 4.396 4.527 0.001 0.000 0.300 136 F C 2.221 177.986 175.800 -0.058 0.000 1.090 136 F CA 1.356 59.406 58.000 0.083 0.000 1.293 136 F CB -0.764 38.380 39.000 0.240 0.000 1.013 136 F HN -0.083 nan 8.300 nan 0.000 0.486 137 A N -0.923 121.715 122.820 -0.303 0.000 1.873 137 A HA -0.262 4.059 4.320 0.001 0.000 0.215 137 A C 2.040 179.416 177.584 -0.347 0.000 1.186 137 A CA 1.879 53.576 52.037 -0.567 0.000 0.616 137 A CB -1.366 16.855 19.000 -1.298 0.000 0.823 137 A HN 0.568 nan 8.150 nan 0.000 0.442 138 H N 0.132 119.011 119.070 -0.317 0.000 2.321 138 H HA -0.164 4.393 4.556 0.001 0.000 0.295 138 H C 1.942 177.138 175.328 -0.220 0.000 1.102 138 H CA 2.229 58.154 56.048 -0.206 0.000 1.266 138 H CB 0.051 29.737 29.762 -0.127 0.000 1.363 138 H HN 0.411 nan 8.280 nan 0.000 0.492 139 E N 0.126 120.163 120.200 -0.272 0.000 2.110 139 E HA -0.116 4.234 4.350 0.001 0.000 0.193 139 E C 2.595 178.944 176.600 -0.418 0.000 0.988 139 E CA 0.944 57.133 56.400 -0.351 0.000 0.804 139 E CB -0.211 29.300 29.700 -0.314 0.000 0.745 139 E HN 0.549 nan 8.360 nan 0.000 0.458 140 L N 0.456 121.388 121.223 -0.486 0.000 2.179 140 L HA -0.090 4.251 4.340 0.001 0.000 0.208 140 L C 2.440 179.142 176.870 -0.280 0.000 1.096 140 L CA 0.533 55.133 54.840 -0.400 0.000 0.779 140 L CB -0.243 41.569 42.059 -0.413 0.000 0.922 140 L HN -0.038 nan 8.230 nan 0.000 0.443 141 R N 0.769 121.101 120.500 -0.280 0.000 2.080 141 R HA -0.131 4.210 4.340 0.001 0.000 0.236 141 R C 2.069 178.232 176.300 -0.229 0.000 1.137 141 R CA 1.158 57.126 56.100 -0.221 0.000 0.943 141 R CB -0.773 29.408 30.300 -0.198 0.000 0.846 141 R HN 0.281 nan 8.270 nan 0.000 0.431 142 K N 0.517 120.726 120.400 -0.319 0.000 2.228 142 K HA -0.149 4.171 4.320 0.001 0.000 0.205 142 K C 1.682 178.168 176.600 -0.191 0.000 1.045 142 K CA 1.243 57.367 56.287 -0.272 0.000 0.931 142 K CB -0.074 32.228 32.500 -0.331 0.000 0.727 142 K HN 0.140 nan 8.250 nan 0.000 0.458 143 R N -1.065 119.319 120.500 -0.193 0.000 2.393 143 R HA 0.057 4.398 4.340 0.001 0.000 0.244 143 R C 0.695 176.921 176.300 -0.124 0.000 0.920 143 R CA 0.430 56.438 56.100 -0.153 0.000 1.076 143 R CB 0.872 31.070 30.300 -0.171 0.000 1.119 143 R HN 0.311 nan 8.270 nan 0.000 0.524 144 G N 1.120 109.848 108.800 -0.120 0.000 2.132 144 G HA2 -0.256 3.705 3.960 0.001 0.000 0.234 144 G HA3 -0.256 3.705 3.960 0.001 0.000 0.234 144 G C -0.009 174.843 174.900 -0.080 0.000 0.989 144 G CA 0.196 45.243 45.100 -0.088 0.000 0.676 144 G HN 0.282 nan 8.290 nan 0.000 0.522 145 V N -0.708 119.147 119.914 -0.099 0.000 2.427 145 V HA 0.603 4.723 4.120 0.001 0.000 0.268 145 V C 0.844 176.904 176.094 -0.057 0.000 1.046 145 V CA 0.511 62.765 62.300 -0.077 0.000 0.970 145 V CB 0.650 32.422 31.823 -0.086 0.000 1.001 145 V HN 0.301 nan 8.190 nan 0.000 0.476 146 N N 3.984 122.664 118.700 -0.033 0.000 2.236 146 N HA 0.168 4.908 4.740 0.001 0.000 0.196 146 N C -0.051 175.460 175.510 0.001 0.000 1.114 146 N CA -0.337 52.703 53.050 -0.016 0.000 0.859 146 N CB 0.066 38.545 38.487 -0.012 0.000 0.982 146 N HN 0.750 nan 8.380 nan 0.000 0.493 147 N N 1.490 120.193 118.700 0.004 0.000 2.305 147 N HA -0.040 4.701 4.740 0.001 0.000 0.232 147 N C -0.112 175.424 175.510 0.042 0.000 1.274 147 N CA 0.393 53.457 53.050 0.023 0.000 0.870 147 N CB 0.441 38.948 38.487 0.033 0.000 1.105 147 N HN 0.077 nan 8.380 nan 0.000 0.436 148 R N 0.886 121.415 120.500 0.048 0.000 2.489 148 R HA 0.287 4.628 4.340 0.001 0.000 0.287 148 R C -0.285 176.083 176.300 0.114 0.000 1.053 148 R CA 0.254 56.392 56.100 0.064 0.000 1.036 148 R CB 0.082 30.400 30.300 0.029 0.000 0.966 148 R HN 0.494 nan 8.270 nan 0.000 0.432 149 I N 1.519 122.190 120.570 0.169 0.000 2.468 149 I HA 0.334 4.505 4.170 0.001 0.000 0.285 149 I C 0.346 176.711 176.117 0.413 0.000 1.039 149 I CA -0.766 60.713 61.300 0.300 0.000 1.074 149 I CB 2.213 40.387 38.000 0.290 0.000 1.228 149 I HN 0.644 nan 8.210 nan 0.000 0.436 150 G N 4.663 113.712 108.800 0.415 0.000 2.417 150 G HA2 0.685 4.645 3.960 0.001 0.000 0.334 150 G HA3 0.685 4.645 3.960 0.001 0.000 0.334 150 G C -1.738 173.475 174.900 0.522 0.000 1.150 150 G CA -0.380 44.966 45.100 0.410 0.000 0.923 150 G HN 0.407 nan 8.290 nan 0.000 0.485 151 F N 1.235 121.239 119.950 0.091 0.000 2.540 151 F HA 0.740 5.267 4.527 0.001 0.000 0.317 151 F C -1.639 174.147 175.800 -0.024 0.000 1.104 151 F CA -1.917 55.940 58.000 -0.239 0.000 0.913 151 F CB 2.073 40.383 39.000 -1.151 0.000 1.170 151 F HN 0.370 nan 8.300 nan 0.000 0.450 152 F N 7.546 126.891 119.950 -1.008 0.000 2.493 152 F HA 0.596 5.124 4.527 0.001 0.000 0.329 152 F C -1.752 173.385 175.800 -1.106 0.000 1.126 152 F CA -1.086 56.377 58.000 -0.895 0.000 0.937 152 F CB 1.303 39.889 39.000 -0.690 0.000 1.146 152 F HN 0.437 nan 8.300 nan 0.000 0.442 153 L N 7.103 127.398 121.223 -1.546 0.000 2.255 153 L HA 0.303 4.644 4.340 0.001 0.000 0.289 153 L C 0.677 177.085 176.870 -0.770 0.000 1.046 153 L CA 0.138 54.492 54.840 -0.811 0.000 0.816 153 L CB 0.269 42.159 42.059 -0.281 0.000 1.197 153 L HN 0.685 nan 8.230 nan 0.000 0.427 154 H N 5.409 124.420 119.070 -0.099 0.000 2.535 154 H HA 0.140 4.697 4.556 0.001 0.000 0.273 154 H C 0.423 175.872 175.328 0.202 0.000 0.983 154 H CA 1.057 57.218 56.048 0.190 0.000 1.238 154 H CB 0.316 30.303 29.762 0.375 0.000 1.412 154 H HN 0.636 nan 8.280 nan 0.000 0.562 155 I N -1.495 119.240 120.570 0.276 0.000 3.100 155 I HA 0.494 4.664 4.170 0.001 0.000 0.312 155 I C -2.701 173.471 176.117 0.091 0.000 1.063 155 I CA -2.801 58.584 61.300 0.141 0.000 1.031 155 I CB 1.628 39.616 38.000 -0.020 0.000 1.243 155 I HN -0.320 nan 8.210 nan 0.000 0.483 156 P HA 0.163 nan 4.420 nan 0.000 0.272 156 P C -1.334 175.998 177.300 0.053 0.000 1.230 156 P CA 0.192 63.311 63.100 0.032 0.000 0.788 156 P CB 0.280 31.957 31.700 -0.038 0.000 0.949 157 F N 3.412 123.351 119.950 -0.018 0.000 2.411 157 F HA 0.440 4.968 4.527 0.001 0.000 0.352 157 F C -2.144 173.507 175.800 -0.247 0.000 1.123 157 F CA -2.482 55.382 58.000 -0.227 0.000 1.044 157 F CB 1.449 40.431 39.000 -0.031 0.000 1.135 157 F HN 0.197 nan 8.300 nan 0.000 0.461 158 P HA 0.199 nan 4.420 nan 0.000 0.279 158 P C -0.840 176.391 177.300 -0.115 0.000 1.252 158 P CA -0.365 62.511 63.100 -0.375 0.000 0.811 158 P CB 1.067 32.283 31.700 -0.807 0.000 1.035 159 T N -0.351 114.174 114.554 -0.047 0.000 2.856 159 T HA 0.104 4.454 4.350 0.001 0.000 0.306 159 T C -1.701 172.992 174.700 -0.011 0.000 1.062 159 T CA -1.154 60.956 62.100 0.017 0.000 1.083 159 T CB -0.796 68.103 68.868 0.052 0.000 0.984 159 T HN 0.244 nan 8.240 nan 0.000 0.542 160 P HA -0.175 nan 4.420 nan 0.000 0.218 160 P C 1.659 178.943 177.300 -0.028 0.000 1.154 160 P CA 1.063 64.184 63.100 0.035 0.000 0.872 160 P CB 0.055 31.758 31.700 0.005 0.000 0.790 161 E N -1.254 118.915 120.200 -0.053 0.000 2.204 161 E HA -0.140 4.211 4.350 0.001 0.000 0.195 161 E C 1.862 178.386 176.600 -0.126 0.000 0.990 161 E CA 0.961 57.312 56.400 -0.082 0.000 0.821 161 E CB -0.433 29.235 29.700 -0.054 0.000 0.750 161 E HN 0.265 nan 8.360 nan 0.000 0.477 162 I N -0.379 120.095 120.570 -0.160 0.000 2.385 162 I HA -0.123 4.047 4.170 0.001 0.000 0.244 162 I C 2.242 178.235 176.117 -0.205 0.000 1.089 162 I CA 0.436 61.593 61.300 -0.239 0.000 1.410 162 I CB -1.302 36.417 38.000 -0.468 0.000 1.117 162 I HN -0.000 nan 8.210 nan 0.000 0.429 163 F N 2.931 122.701 119.950 -0.301 0.000 2.126 163 F HA -0.245 4.282 4.527 0.001 0.000 0.299 163 F C 2.107 177.773 175.800 -0.225 0.000 1.096 163 F CA 1.672 59.527 58.000 -0.242 0.000 1.255 163 F CB -0.333 38.568 39.000 -0.165 0.000 0.997 163 F HN 0.161 nan 8.300 nan 0.000 0.479 164 N N 0.501 119.041 118.700 -0.267 0.000 2.573 164 N HA -0.044 4.697 4.740 0.001 0.000 0.187 164 N C 1.689 176.798 175.510 -0.669 0.000 1.107 164 N CA 0.906 53.501 53.050 -0.758 0.000 0.918 164 N CB -0.522 37.585 38.487 -0.633 0.000 0.966 164 N HN 0.409 nan 8.380 nan 0.000 0.448 165 A N 0.024 122.595 122.820 -0.415 0.000 2.119 165 A HA 0.043 4.364 4.320 0.001 0.000 0.216 165 A C 0.659 178.046 177.584 -0.328 0.000 1.152 165 A CA 0.109 51.955 52.037 -0.318 0.000 0.708 165 A CB -0.066 18.794 19.000 -0.233 0.000 0.805 165 A HN 0.074 nan 8.150 nan 0.000 0.460 166 L N 0.159 121.146 121.223 -0.392 0.000 2.410 166 L HA 0.231 4.571 4.340 0.001 0.000 0.273 166 L C -1.527 175.131 176.870 -0.353 0.000 1.152 166 L CA -1.666 52.947 54.840 -0.379 0.000 0.855 166 L CB 0.782 42.580 42.059 -0.435 0.000 1.129 166 L HN 0.010 nan 8.230 nan 0.000 0.463 167 P HA -0.065 nan 4.420 nan 0.000 0.222 167 P C 0.744 177.769 177.300 -0.459 0.000 1.147 167 P CA 1.016 63.744 63.100 -0.621 0.000 0.790 167 P CB 0.242 31.181 31.700 -1.269 0.000 0.780 168 T N -5.152 109.088 114.554 -0.523 0.000 3.215 168 T HA 0.085 4.436 4.350 0.001 0.000 0.271 168 T C 1.367 175.864 174.700 -0.340 0.000 1.012 168 T CA -0.569 61.165 62.100 -0.609 0.000 0.899 168 T CB -1.313 66.663 68.868 -1.486 0.000 1.089 168 T HN 0.179 nan 8.240 nan 0.000 0.552 169 Y N 2.777 122.889 120.300 -0.312 0.000 2.151 169 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 169 Y C 1.912 177.911 175.900 0.165 0.000 1.166 169 Y CA 1.676 59.651 58.100 -0.208 0.000 1.163 169 Y CB -0.736 37.484 38.460 -0.400 0.000 0.974 169 Y HN 0.305 nan 8.280 nan 0.000 0.511 170 D N -0.457 119.381 120.400 -0.936 0.000 2.144 170 D HA -0.142 4.499 4.640 0.001 0.000 0.200 170 D C 1.679 177.871 176.300 -0.180 0.000 0.978 170 D CA 1.703 55.365 54.000 -0.563 0.000 0.833 170 D CB -0.958 39.422 40.800 -0.699 0.000 0.961 170 D HN 0.476 nan 8.370 nan 0.000 0.470 171 T N 1.195 115.662 114.554 -0.146 0.000 2.708 171 T HA -0.094 4.257 4.350 0.001 0.000 0.266 171 T C 1.922 176.711 174.700 0.149 0.000 1.037 171 T CA 0.582 62.684 62.100 0.004 0.000 1.146 171 T CB -0.250 68.719 68.868 0.169 0.000 0.865 171 T HN 0.004 nan 8.240 nan 0.000 0.435 172 L N 0.773 122.174 121.223 0.297 0.000 1.990 172 L HA -0.080 4.261 4.340 0.001 0.000 0.213 172 L C 2.360 179.492 176.870 0.438 0.000 1.072 172 L CA 1.492 56.618 54.840 0.477 0.000 0.755 172 L CB -1.437 41.016 42.059 0.657 0.000 0.889 172 L HN 0.211 nan 8.230 nan 0.000 0.432 173 L N -0.488 121.014 121.223 0.466 0.000 2.012 173 L HA -0.224 4.116 4.340 0.001 0.000 0.210 173 L C 2.583 179.648 176.870 0.325 0.000 1.073 173 L CA 1.581 56.691 54.840 0.449 0.000 0.748 173 L CB -1.082 41.257 42.059 0.466 0.000 0.891 173 L HN 0.401 nan 8.230 nan 0.000 0.431 174 E N -1.128 119.115 120.200 0.072 0.000 2.058 174 E HA -0.261 4.090 4.350 0.001 0.000 0.194 174 E C 2.145 178.699 176.600 -0.077 0.000 0.997 174 E CA 1.296 57.555 56.400 -0.235 0.000 0.801 174 E CB -0.154 29.212 29.700 -0.558 0.000 0.746 174 E HN 0.593 nan 8.360 nan 0.000 0.450 175 Q N 0.311 120.075 119.800 -0.060 0.000 2.167 175 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 175 Q C 2.293 178.342 176.000 0.081 0.000 0.970 175 Q CA 0.784 56.554 55.803 -0.054 0.000 0.855 175 Q CB -0.035 28.682 28.738 -0.035 0.000 0.911 175 Q HN 0.307 nan 8.270 nan 0.000 0.438 176 L N -0.308 121.022 121.223 0.178 0.000 2.191 176 L HA -0.187 4.153 4.340 0.001 0.000 0.212 176 L C 2.070 179.021 176.870 0.135 0.000 1.103 176 L CA 0.480 55.451 54.840 0.219 0.000 0.769 176 L CB -0.178 42.018 42.059 0.229 0.000 0.908 176 L HN 0.361 nan 8.230 nan 0.000 0.438 177 C N -0.409 118.913 119.300 0.037 0.000 2.491 177 C HA -0.067 4.393 4.460 0.001 0.000 0.277 177 C C 1.970 176.980 174.990 0.033 0.000 1.455 177 C CA -0.077 58.844 59.018 -0.163 0.000 1.758 177 C CB -0.966 26.757 27.740 -0.029 0.000 1.745 177 C HN 0.488 nan 8.230 nan 0.000 0.558 178 D N -0.434 119.991 120.400 0.042 0.000 2.348 178 D HA -0.000 4.641 4.640 0.001 0.000 0.216 178 D C 0.290 176.559 176.300 -0.052 0.000 0.970 178 D CA 0.643 54.643 54.000 0.000 0.000 0.889 178 D CB -0.077 40.698 40.800 -0.041 0.000 0.912 178 D HN 0.474 nan 8.370 nan 0.000 0.524 179 Y N 1.485 121.843 120.300 0.097 0.000 2.346 179 Y HA 0.009 4.560 4.550 0.001 0.000 0.330 179 Y C 1.665 177.683 175.900 0.197 0.000 1.178 179 Y CA -0.194 57.995 58.100 0.148 0.000 1.331 179 Y CB 0.773 39.326 38.460 0.155 0.000 1.253 179 Y HN -0.190 nan 8.280 nan 0.000 0.529 180 D N 1.371 121.977 120.400 0.343 0.000 2.194 180 D HA -0.040 4.601 4.640 0.001 0.000 0.204 180 D C -0.183 176.288 176.300 0.284 0.000 0.964 180 D CA 1.200 55.364 54.000 0.272 0.000 0.846 180 D CB 0.344 41.244 40.800 0.166 0.000 0.962 180 D HN 0.238 nan 8.370 nan 0.000 0.490 181 L N 0.788 122.175 121.223 0.273 0.000 2.436 181 L HA 0.323 4.663 4.340 0.001 0.000 0.268 181 L C -1.921 175.093 176.870 0.241 0.000 0.974 181 L CA -0.620 54.338 54.840 0.197 0.000 0.826 181 L CB 2.143 44.163 42.059 -0.065 0.000 1.291 181 L HN -0.301 nan 8.230 nan 0.000 0.406 182 L N 4.811 126.196 121.223 0.270 0.000 2.319 182 L HA 0.669 5.010 4.340 0.001 0.000 0.281 182 L C 0.497 177.476 176.870 0.181 0.000 1.005 182 L CA -0.267 54.661 54.840 0.146 0.000 0.828 182 L CB 0.875 42.969 42.059 0.058 0.000 1.227 182 L HN 0.800 nan 8.230 nan 0.000 0.415 183 G N 2.617 111.524 108.800 0.178 0.000 2.400 183 G HA2 0.644 4.605 3.960 0.001 0.000 0.301 183 G HA3 0.644 4.605 3.960 0.001 0.000 0.301 183 G C -1.108 173.613 174.900 -0.299 0.000 1.154 183 G CA -0.132 45.242 45.100 0.457 0.000 0.852 183 G HN 0.300 nan 8.290 nan 0.000 0.511 184 F N -0.821 119.292 119.950 0.270 0.000 2.620 184 F HA 0.362 4.889 4.527 0.001 0.000 0.320 184 F C 1.375 177.314 175.800 0.233 0.000 1.069 184 F CA -0.912 57.105 58.000 0.028 0.000 0.953 184 F CB 2.290 41.323 39.000 0.055 0.000 1.322 184 F HN 0.300 nan 8.300 nan 0.000 0.479 185 Q N 0.121 120.115 119.800 0.323 0.000 2.123 185 Q HA 0.005 4.345 4.340 0.001 0.000 0.199 185 Q C 0.592 176.793 176.000 0.334 0.000 0.966 185 Q CA 1.408 57.451 55.803 0.400 0.000 0.845 185 Q CB 0.027 28.941 28.738 0.293 0.000 0.907 185 Q HN 0.818 nan 8.270 nan 0.000 0.439 186 T N -3.919 110.799 114.554 0.273 0.000 2.864 186 T HA 0.315 4.666 4.350 0.001 0.000 0.299 186 T C 0.556 175.338 174.700 0.136 0.000 1.166 186 T CA -0.660 61.552 62.100 0.187 0.000 1.007 186 T CB 2.086 71.041 68.868 0.146 0.000 1.219 186 T HN -0.142 nan 8.240 nan 0.000 0.506 187 E N 0.945 121.197 120.200 0.086 0.000 2.110 187 E HA -0.133 4.218 4.350 0.001 0.000 0.193 187 E C 1.653 178.249 176.600 -0.005 0.000 0.988 187 E CA 1.778 58.198 56.400 0.034 0.000 0.804 187 E CB -0.361 29.356 29.700 0.028 0.000 0.745 187 E HN 0.597 nan 8.360 nan 0.000 0.458 188 N N 1.045 119.758 118.700 0.021 0.000 2.166 188 N HA -0.136 4.605 4.740 0.001 0.000 0.186 188 N C 1.108 176.611 175.510 -0.013 0.000 1.019 188 N CA 1.399 54.456 53.050 0.013 0.000 0.856 188 N CB -0.330 38.186 38.487 0.050 0.000 0.993 188 N HN 0.308 nan 8.380 nan 0.000 0.426 189 D N 0.476 120.880 120.400 0.007 0.000 2.097 189 D HA -0.129 4.511 4.640 0.001 0.000 0.195 189 D C 1.980 177.989 176.300 -0.484 0.000 0.989 189 D CA 0.691 54.680 54.000 -0.018 0.000 0.827 189 D CB -0.177 40.753 40.800 0.217 0.000 0.966 189 D HN 0.275 nan 8.370 nan 0.000 0.456 190 R N 0.149 120.283 120.500 -0.610 0.000 2.083 190 R HA -0.142 4.199 4.340 0.001 0.000 0.237 190 R C 2.144 178.143 176.300 -0.502 0.000 1.137 190 R CA 0.901 56.450 56.100 -0.918 0.000 0.951 190 R CB -0.221 29.866 30.300 -0.355 0.000 0.851 190 R HN 0.064 nan 8.270 nan 0.000 0.434 191 L N 0.446 121.511 121.223 -0.264 0.000 2.093 191 L HA -0.042 4.299 4.340 0.001 0.000 0.208 191 L C 2.423 179.180 176.870 -0.188 0.000 1.085 191 L CA 1.877 56.614 54.840 -0.172 0.000 0.755 191 L CB -1.094 40.911 42.059 -0.090 0.000 0.904 191 L HN 0.266 nan 8.230 nan 0.000 0.435 192 A N -1.117 121.598 122.820 -0.175 0.000 1.902 192 A HA -0.270 4.051 4.320 0.001 0.000 0.217 192 A C 2.264 179.694 177.584 -0.258 0.000 1.181 192 A CA 1.608 53.581 52.037 -0.107 0.000 0.623 192 A CB -0.923 18.116 19.000 0.065 0.000 0.818 192 A HN 0.400 nan 8.150 nan 0.000 0.443 193 F N 0.277 119.757 119.950 -0.782 0.000 2.102 193 F HA -0.138 4.390 4.527 0.001 0.000 0.298 193 F C 1.753 177.230 175.800 -0.540 0.000 1.105 193 F CA 1.444 58.776 58.000 -1.114 0.000 1.239 193 F CB -0.351 37.846 39.000 -1.339 0.000 0.991 193 F HN 0.134 nan 8.300 nan 0.000 0.474 194 L N 0.803 121.653 121.223 -0.621 0.000 2.046 194 L HA -0.205 4.135 4.340 0.001 0.000 0.208 194 L C 2.192 178.823 176.870 -0.398 0.000 1.077 194 L CA 2.043 56.556 54.840 -0.544 0.000 0.747 194 L CB -1.560 40.325 42.059 -0.290 0.000 0.896 194 L HN 0.228 nan 8.230 nan 0.000 0.432 195 D N -1.341 118.888 120.400 -0.284 0.000 2.117 195 D HA -0.172 4.469 4.640 0.001 0.000 0.197 195 D C 2.311 178.510 176.300 -0.168 0.000 0.987 195 D CA 1.259 55.150 54.000 -0.183 0.000 0.829 195 D CB -0.028 40.701 40.800 -0.117 0.000 0.961 195 D HN 0.342 nan 8.370 nan 0.000 0.460 196 C N 0.005 119.189 119.300 -0.193 0.000 2.413 196 C HA -0.108 4.353 4.460 0.001 0.000 0.276 196 C C 2.674 177.602 174.990 -0.102 0.000 1.248 196 C CA 0.305 59.271 59.018 -0.086 0.000 1.742 196 C CB -1.157 26.526 27.740 -0.096 0.000 2.017 196 C HN 0.402 nan 8.230 nan 0.000 0.481 197 L N 1.064 122.093 121.223 -0.324 0.000 2.017 197 L HA -0.117 4.224 4.340 0.001 0.000 0.208 197 L C 2.606 179.334 176.870 -0.237 0.000 1.073 197 L CA 1.965 56.613 54.840 -0.319 0.000 0.745 197 L CB -0.875 40.844 42.059 -0.566 0.000 0.894 197 L HN 0.238 nan 8.230 nan 0.000 0.432 198 S N -0.144 115.427 115.700 -0.216 0.000 2.382 198 S HA -0.143 4.328 4.470 0.001 0.000 0.228 198 S C 1.663 176.208 174.600 -0.092 0.000 1.027 198 S CA 1.188 59.295 58.200 -0.155 0.000 0.991 198 S CB -0.472 62.650 63.200 -0.131 0.000 0.823 198 S HN 0.540 nan 8.310 nan 0.000 0.469 199 N N 1.151 119.822 118.700 -0.049 0.000 2.443 199 N HA 0.039 4.779 4.740 0.001 0.000 0.184 199 N C 1.422 176.961 175.510 0.049 0.000 1.037 199 N CA 0.596 53.649 53.050 0.005 0.000 0.896 199 N CB -0.156 38.348 38.487 0.028 0.000 0.959 199 N HN 0.376 nan 8.380 nan 0.000 0.442 200 L N -1.205 120.047 121.223 0.049 0.000 2.286 200 L HA 0.090 4.431 4.340 0.001 0.000 0.203 200 L C 0.741 177.626 176.870 0.026 0.000 1.068 200 L CA 0.665 55.575 54.840 0.117 0.000 0.811 200 L CB 0.416 42.616 42.059 0.235 0.000 0.989 200 L HN 0.018 nan 8.230 nan 0.000 0.467 201 T N -1.574 112.882 114.554 -0.163 0.000 2.792 201 T HA 0.235 4.586 4.350 0.001 0.000 0.303 201 T C -1.067 173.459 174.700 -0.290 0.000 1.310 201 T CA -0.669 61.246 62.100 -0.308 0.000 1.007 201 T CB 1.829 70.172 68.868 -0.875 0.000 1.335 201 T HN 0.018 nan 8.240 nan 0.000 0.504 202 R N 2.088 122.438 120.500 -0.250 0.000 2.351 202 R HA 0.494 4.834 4.340 0.001 0.000 0.318 202 R C -0.453 175.719 176.300 -0.214 0.000 1.055 202 R CA -0.243 55.749 56.100 -0.180 0.000 0.968 202 R CB 0.014 30.245 30.300 -0.115 0.000 0.974 202 R HN 0.407 nan 8.270 nan 0.000 0.439 203 V N 4.051 123.862 119.914 -0.170 0.000 2.459 203 V HA 0.443 4.564 4.120 0.001 0.000 0.295 203 V C -0.692 175.359 176.094 -0.072 0.000 1.029 203 V CA -0.265 61.958 62.300 -0.128 0.000 0.874 203 V CB 2.021 33.766 31.823 -0.129 0.000 0.985 203 V HN 0.809 nan 8.190 nan 0.000 0.438 204 T N 5.393 119.913 114.554 -0.056 0.000 2.749 204 T HA 0.510 4.861 4.350 0.001 0.000 0.287 204 T C -0.079 174.581 174.700 -0.066 0.000 0.970 204 T CA -0.161 61.906 62.100 -0.055 0.000 0.980 204 T CB 0.960 69.796 68.868 -0.053 0.000 0.924 204 T HN 0.899 nan 8.240 nan 0.000 0.456 205 T N 4.549 119.059 114.554 -0.074 0.000 2.823 205 T HA 0.542 4.893 4.350 0.001 0.000 0.279 205 T C 0.104 174.708 174.700 -0.161 0.000 0.998 205 T CA -0.889 61.121 62.100 -0.150 0.000 0.994 205 T CB 1.272 70.081 68.868 -0.099 0.000 0.960 205 T HN 0.368 nan 8.240 nan 0.000 0.448 206 R N 1.784 122.156 120.500 -0.213 0.000 2.637 206 R HA 0.728 5.069 4.340 0.001 0.000 0.291 206 R C 0.168 176.353 176.300 -0.192 0.000 0.963 206 R CA -0.547 55.453 56.100 -0.167 0.000 0.901 206 R CB 1.688 31.905 30.300 -0.137 0.000 1.160 206 R HN 0.928 nan 8.270 nan 0.000 0.457 207 S N 0.553 116.173 115.700 -0.133 0.000 3.583 207 S HA -0.277 4.194 4.470 0.001 0.000 0.629 207 S C 0.598 175.124 174.600 -0.124 0.000 2.549 207 S CA 0.673 58.802 58.200 -0.118 0.000 3.665 207 S CB -1.307 61.820 63.200 -0.123 0.000 0.265 207 S HN 1.277 nan 8.310 nan 0.000 1.206 208 A N 0.217 122.968 122.820 -0.116 0.000 3.599 208 A HA 0.035 4.355 4.320 0.001 0.000 0.226 208 A C 0.370 177.879 177.584 -0.126 0.000 1.353 208 A CA 1.006 52.983 52.037 -0.100 0.000 1.156 208 A CB -1.203 17.732 19.000 -0.109 0.000 0.810 208 A HN 1.067 nan 8.150 nan 0.000 0.387 209 K N -0.489 119.777 120.400 -0.224 0.000 2.562 209 K HA 0.430 4.751 4.320 0.001 0.000 0.201 209 K C -0.091 176.255 176.600 -0.424 0.000 1.131 209 K CA 0.772 56.945 56.287 -0.190 0.000 1.059 209 K CB 1.417 33.908 32.500 -0.014 0.000 0.913 209 K HN 0.464 nan 8.250 nan 0.000 0.563 210 S N 1.309 116.620 115.700 -0.649 0.000 2.473 210 S HA 0.401 4.871 4.470 0.001 0.000 0.307 210 S C -1.085 173.048 174.600 -0.777 0.000 1.094 210 S CA -0.561 57.324 58.200 -0.526 0.000 1.070 210 S CB 0.533 63.571 63.200 -0.270 0.000 1.019 210 S HN 0.204 nan 8.310 nan 0.000 0.480 211 H N 1.614 120.433 119.070 -0.419 0.000 2.946 211 H HA 0.533 5.090 4.556 0.001 0.000 0.365 211 H C -0.911 174.130 175.328 -0.479 0.000 1.197 211 H CA -0.728 54.987 56.048 -0.555 0.000 1.131 211 H CB 1.988 31.165 29.762 -0.975 0.000 1.849 211 H HN 0.460 nan 8.280 nan 0.000 0.555 212 T N 0.989 115.465 114.554 -0.130 0.000 2.916 212 T HA 0.664 5.014 4.350 0.001 0.000 0.298 212 T C -0.948 173.799 174.700 0.079 0.000 1.031 212 T CA -0.687 61.423 62.100 0.016 0.000 0.993 212 T CB 1.857 70.730 68.868 0.008 0.000 1.045 212 T HN 0.778 nan 8.240 nan 0.000 0.454 213 A N 1.886 124.827 122.820 0.202 0.000 2.517 213 A HA 0.624 4.945 4.320 0.001 0.000 0.297 213 A C -0.604 177.091 177.584 0.185 0.000 1.050 213 A CA -0.711 51.329 52.037 0.004 0.000 0.694 213 A CB 0.721 19.643 19.000 -0.129 0.000 1.277 213 A HN 0.905 nan 8.150 nan 0.000 0.400 214 W N 1.560 122.920 121.300 0.100 0.000 4.973 214 W HA -0.269 4.391 4.660 0.001 0.000 0.350 214 W C 1.301 177.869 176.519 0.083 0.000 1.280 214 W CA 1.889 59.281 57.345 0.078 0.000 0.854 214 W CB -1.774 27.729 29.460 0.071 0.000 2.367 214 W HN 2.502 nan 8.180 nan 0.000 1.511 215 G N -0.887 108.058 108.800 0.241 0.000 2.199 215 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 215 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 215 G C 0.473 175.491 174.900 0.197 0.000 0.982 215 G CA 0.657 45.865 45.100 0.180 0.000 0.632 215 G HN 0.273 nan 8.290 nan 0.000 0.529 216 K N 0.882 121.449 120.400 0.279 0.000 2.201 216 K HA 0.689 5.009 4.320 0.001 0.000 0.278 216 K C 0.319 177.136 176.600 0.361 0.000 1.027 216 K CA 0.176 56.645 56.287 0.303 0.000 0.909 216 K CB 1.771 34.479 32.500 0.348 0.000 1.062 216 K HN 0.476 nan 8.250 nan 0.000 0.465 217 A N 3.592 126.586 122.820 0.289 0.000 2.301 217 A HA 0.743 5.064 4.320 0.001 0.000 0.312 217 A C -0.723 177.087 177.584 0.376 0.000 1.182 217 A CA -0.573 51.601 52.037 0.230 0.000 0.826 217 A CB -0.140 18.928 19.000 0.112 0.000 1.134 217 A HN 0.718 nan 8.150 nan 0.000 0.501 218 F N -0.136 119.926 119.950 0.186 0.000 2.703 218 F HA 0.709 5.237 4.527 0.001 0.000 0.308 218 F C -0.664 175.297 175.800 0.268 0.000 1.126 218 F CA -1.117 57.015 58.000 0.221 0.000 0.959 218 F CB 1.308 40.471 39.000 0.271 0.000 1.297 218 F HN 0.509 nan 8.300 nan 0.000 0.441 219 R N 1.177 121.862 120.500 0.309 0.000 2.540 219 R HA 0.711 5.051 4.340 0.001 0.000 0.287 219 R C -0.695 175.865 176.300 0.434 0.000 0.980 219 R CA -0.648 55.606 56.100 0.257 0.000 0.966 219 R CB 2.201 32.571 30.300 0.118 0.000 1.106 219 R HN 0.940 nan 8.270 nan 0.000 0.480 220 T N -1.407 113.415 114.554 0.447 0.000 2.932 220 T HA 0.649 5.000 4.350 0.001 0.000 0.289 220 T C -0.510 174.377 174.700 0.312 0.000 1.039 220 T CA -0.808 61.570 62.100 0.463 0.000 1.024 220 T CB 2.381 71.550 68.868 0.501 0.000 1.090 220 T HN 0.540 nan 8.240 nan 0.000 0.496 221 E N 0.104 120.508 120.200 0.341 0.000 2.409 221 E HA 0.525 4.875 4.350 0.001 0.000 0.280 221 E C -2.056 174.634 176.600 0.150 0.000 1.079 221 E CA -0.779 55.684 56.400 0.105 0.000 0.840 221 E CB 1.820 31.445 29.700 -0.124 0.000 1.309 221 E HN 0.626 nan 8.360 nan 0.000 0.447 222 V N 3.205 123.060 119.914 -0.098 0.000 2.370 222 V HA 0.490 4.611 4.120 0.001 0.000 0.283 222 V C -1.040 174.980 176.094 -0.124 0.000 1.023 222 V CA -0.425 61.919 62.300 0.074 0.000 0.857 222 V CB 0.770 32.646 31.823 0.088 0.000 0.985 222 V HN 0.581 nan 8.190 nan 0.000 0.443 223 Y N 5.748 126.324 120.300 0.460 0.000 2.594 223 Y HA 0.407 4.957 4.550 0.001 0.000 0.338 223 Y C -2.543 173.758 175.900 0.668 0.000 1.019 223 Y CA -2.839 55.540 58.100 0.465 0.000 1.306 223 Y CB 1.539 40.148 38.460 0.249 0.000 1.094 223 Y HN 0.481 nan 8.280 nan 0.000 0.534 224 P HA 0.097 nan 4.420 nan 0.000 0.276 224 P C 0.223 177.719 177.300 0.326 0.000 1.264 224 P CA 0.058 63.425 63.100 0.444 0.000 0.769 224 P CB 0.941 32.815 31.700 0.290 0.000 0.840 225 I N 2.704 123.310 120.570 0.060 0.000 2.754 225 I HA 0.342 4.513 4.170 0.001 0.000 0.285 225 I C 0.849 176.828 176.117 -0.228 0.000 1.166 225 I CA 0.638 61.578 61.300 -0.600 0.000 1.417 225 I CB 0.553 38.047 38.000 -0.844 0.000 1.382 225 I HN 0.421 nan 8.210 nan 0.000 0.588 226 G N 6.399 115.054 108.800 -0.242 0.000 3.209 226 G HA2 0.664 4.625 3.960 0.001 0.000 0.236 226 G HA3 0.664 4.625 3.960 0.001 0.000 0.236 226 G C -0.770 174.089 174.900 -0.068 0.000 1.329 226 G CA -0.716 44.350 45.100 -0.056 0.000 1.015 226 G HN 0.773 nan 8.290 nan 0.000 0.571 227 I N -3.732 116.836 120.570 -0.003 0.000 3.522 227 I HA 0.677 4.848 4.170 0.001 0.000 0.292 227 I C -0.614 175.525 176.117 0.036 0.000 1.147 227 I CA -1.059 60.247 61.300 0.011 0.000 1.032 227 I CB 2.411 40.429 38.000 0.029 0.000 1.337 227 I HN 0.362 nan 8.210 nan 0.000 0.496 228 E N 1.482 121.708 120.200 0.043 0.000 2.167 228 E HA 0.327 4.678 4.350 0.001 0.000 0.247 228 E C -2.065 174.564 176.600 0.048 0.000 0.961 228 E CA -1.953 54.478 56.400 0.053 0.000 0.797 228 E CB 1.034 30.768 29.700 0.058 0.000 1.182 228 E HN 0.416 nan 8.360 nan 0.000 0.437 229 P HA -0.151 nan 4.420 nan 0.000 0.218 229 P C 0.742 178.061 177.300 0.032 0.000 1.149 229 P CA 1.026 64.145 63.100 0.033 0.000 0.817 229 P CB 0.296 32.010 31.700 0.023 0.000 0.785 230 K N -0.404 120.016 120.400 0.034 0.000 2.155 230 K HA -0.131 4.190 4.320 0.001 0.000 0.203 230 K C 2.030 178.649 176.600 0.032 0.000 1.052 230 K CA 0.998 57.303 56.287 0.031 0.000 0.948 230 K CB -0.216 32.304 32.500 0.033 0.000 0.728 230 K HN 0.077 nan 8.250 nan 0.000 0.448 231 E N 1.626 121.850 120.200 0.040 0.000 2.072 231 E HA -0.101 4.250 4.350 0.001 0.000 0.191 231 E C 1.763 178.386 176.600 0.038 0.000 0.985 231 E CA 1.016 57.440 56.400 0.040 0.000 0.801 231 E CB -0.111 29.620 29.700 0.051 0.000 0.750 231 E HN 0.197 nan 8.360 nan 0.000 0.452 232 I N 0.305 120.901 120.570 0.044 0.000 2.252 232 I HA -0.242 3.929 4.170 0.001 0.000 0.245 232 I C 2.333 178.468 176.117 0.030 0.000 1.102 232 I CA 1.074 62.404 61.300 0.050 0.000 1.385 232 I CB -0.356 37.684 38.000 0.067 0.000 1.064 232 I HN 0.176 nan 8.210 nan 0.000 0.414 233 A N 0.887 123.719 122.820 0.020 0.000 1.883 233 A HA -0.306 4.015 4.320 0.001 0.000 0.217 233 A C 2.357 179.940 177.584 -0.001 0.000 1.186 233 A CA 2.300 54.339 52.037 0.003 0.000 0.624 233 A CB -0.640 18.364 19.000 0.007 0.000 0.822 233 A HN 0.410 nan 8.150 nan 0.000 0.444 234 K N -0.400 120.004 120.400 0.007 0.000 2.009 234 K HA -0.238 4.083 4.320 0.001 0.000 0.210 234 K C 2.166 178.767 176.600 0.002 0.000 1.049 234 K CA 1.941 58.231 56.287 0.005 0.000 0.929 234 K CB -0.316 32.189 32.500 0.009 0.000 0.714 234 K HN 0.588 nan 8.250 nan 0.000 0.440 235 Q N -0.491 119.313 119.800 0.007 0.000 2.226 235 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 235 Q C 1.999 177.995 176.000 -0.006 0.000 0.975 235 Q CA 1.395 57.201 55.803 0.005 0.000 0.866 235 Q CB -0.054 28.694 28.738 0.017 0.000 0.915 235 Q HN 0.503 nan 8.270 nan 0.000 0.440 236 A N 0.308 123.118 122.820 -0.016 0.000 1.975 236 A HA 0.163 4.483 4.320 0.001 0.000 0.215 236 A C 2.066 179.607 177.584 -0.073 0.000 1.170 236 A CA 1.036 53.041 52.037 -0.053 0.000 0.656 236 A CB -0.173 18.789 19.000 -0.063 0.000 0.821 236 A HN 0.329 nan 8.150 nan 0.000 0.449 237 A N -0.164 122.631 122.820 -0.042 0.000 2.132 237 A HA 0.461 4.782 4.320 0.001 0.000 0.213 237 A C 1.505 179.094 177.584 0.009 0.000 1.154 237 A CA 0.671 52.691 52.037 -0.028 0.000 0.753 237 A CB -0.883 18.103 19.000 -0.023 0.000 0.826 237 A HN 0.675 nan 8.150 nan 0.000 0.469 238 G N 1.203 110.009 108.800 0.010 0.000 2.630 238 G HA2 0.392 4.352 3.960 0.001 0.000 0.236 238 G HA3 0.392 4.352 3.960 0.001 0.000 0.236 238 G C -2.186 172.737 174.900 0.039 0.000 1.248 238 G CA -0.665 44.447 45.100 0.019 0.000 0.844 238 G HN 0.252 nan 8.290 nan 0.000 0.588 239 P HA 0.074 nan 4.420 nan 0.000 0.264 239 P C -0.052 177.266 177.300 0.030 0.000 1.193 239 P CA -0.221 62.897 63.100 0.030 0.000 0.763 239 P CB 0.683 32.391 31.700 0.013 0.000 0.810 240 L N 5.895 127.137 121.223 0.033 0.000 2.483 240 L HA 0.153 4.494 4.340 0.001 0.000 0.276 240 L C -1.374 175.499 176.870 0.005 0.000 1.213 240 L CA -1.085 53.769 54.840 0.024 0.000 0.843 240 L CB -0.898 41.157 42.059 -0.007 0.000 1.107 240 L HN 0.354 nan 8.230 nan 0.000 0.487 241 P HA 0.119 nan 4.420 nan 0.000 0.271 241 P C -2.262 175.034 177.300 -0.006 0.000 1.216 241 P CA -1.458 61.642 63.100 0.000 0.000 0.771 241 P CB 0.334 32.037 31.700 0.006 0.000 0.864 242 P HA -0.172 nan 4.420 nan 0.000 0.219 242 P C 1.152 178.447 177.300 -0.008 0.000 1.144 242 P CA 1.605 64.698 63.100 -0.011 0.000 0.806 242 P CB -0.013 31.681 31.700 -0.010 0.000 0.771 243 K N -1.302 119.097 120.400 -0.002 0.000 2.487 243 K HA 0.114 4.435 4.320 0.001 0.000 0.192 243 K C 1.004 177.614 176.600 0.017 0.000 1.027 243 K CA 0.450 56.742 56.287 0.008 0.000 1.054 243 K CB 0.087 32.592 32.500 0.009 0.000 0.824 243 K HN 0.234 nan 8.250 nan 0.000 0.510 244 L N -0.133 121.091 121.223 0.003 0.000 3.014 244 L HA 0.211 4.552 4.340 0.001 0.000 0.263 244 L C 1.513 178.357 176.870 -0.043 0.000 1.207 244 L CA 0.237 55.071 54.840 -0.011 0.000 1.017 244 L CB 0.053 42.107 42.059 -0.008 0.000 1.360 244 L HN -0.079 nan 8.230 nan 0.000 0.560 245 A N -0.141 122.658 122.820 -0.035 0.000 1.902 245 A HA -0.217 4.103 4.320 0.001 0.000 0.217 245 A C 2.041 179.594 177.584 -0.052 0.000 1.181 245 A CA 1.399 53.406 52.037 -0.050 0.000 0.623 245 A CB -0.033 18.947 19.000 -0.034 0.000 0.818 245 A HN 0.350 nan 8.150 nan 0.000 0.443 246 Q N -1.057 118.726 119.800 -0.028 0.000 2.172 246 Q HA -0.013 4.328 4.340 0.001 0.000 0.200 246 Q C 1.963 177.948 176.000 -0.026 0.000 0.964 246 Q CA 1.101 56.893 55.803 -0.017 0.000 0.855 246 Q CB -0.406 28.336 28.738 0.006 0.000 0.918 246 Q HN 0.598 nan 8.270 nan 0.000 0.444 247 L N 0.739 121.941 121.223 -0.036 0.000 2.017 247 L HA -0.169 4.171 4.340 0.001 0.000 0.208 247 L C 2.002 178.815 176.870 -0.095 0.000 1.073 247 L CA 1.897 56.701 54.840 -0.059 0.000 0.745 247 L CB -0.383 41.636 42.059 -0.067 0.000 0.894 247 L HN 0.060 nan 8.230 nan 0.000 0.432 248 K N -0.617 119.702 120.400 -0.135 0.000 2.147 248 K HA -0.148 4.173 4.320 0.001 0.000 0.205 248 K C 1.901 178.413 176.600 -0.146 0.000 1.049 248 K CA 1.220 57.380 56.287 -0.211 0.000 0.936 248 K CB -0.121 32.192 32.500 -0.311 0.000 0.722 248 K HN 0.501 nan 8.250 nan 0.000 0.446 249 A N 1.266 124.029 122.820 -0.096 0.000 1.898 249 A HA -0.157 4.164 4.320 0.001 0.000 0.216 249 A C 1.831 179.391 177.584 -0.039 0.000 1.181 249 A CA 1.429 53.430 52.037 -0.061 0.000 0.620 249 A CB -0.320 18.657 19.000 -0.039 0.000 0.819 249 A HN 0.412 nan 8.150 nan 0.000 0.442 250 E N -0.560 119.621 120.200 -0.033 0.000 2.106 250 E HA -0.110 4.241 4.350 0.001 0.000 0.192 250 E C 1.307 177.896 176.600 -0.018 0.000 0.984 250 E CA 0.738 57.130 56.400 -0.013 0.000 0.806 250 E CB -0.160 29.533 29.700 -0.012 0.000 0.750 250 E HN 0.370 nan 8.360 nan 0.000 0.458 251 L N 1.164 122.361 121.223 -0.042 0.000 2.622 251 L HA -0.060 4.281 4.340 0.001 0.000 0.233 251 L C 1.946 178.803 176.870 -0.021 0.000 1.156 251 L CA 1.244 56.066 54.840 -0.031 0.000 0.866 251 L CB -0.450 41.583 42.059 -0.043 0.000 0.980 251 L HN -0.015 nan 8.230 nan 0.000 0.448 252 K N 0.745 121.128 120.400 -0.029 0.000 2.148 252 K HA -0.112 4.209 4.320 0.001 0.000 0.204 252 K C 0.463 177.062 176.600 -0.002 0.000 1.050 252 K CA 1.488 57.763 56.287 -0.020 0.000 0.942 252 K CB 0.189 32.672 32.500 -0.027 0.000 0.724 252 K HN 0.505 nan 8.250 nan 0.000 0.446 253 N N -0.888 117.815 118.700 0.006 0.000 2.451 253 N HA 0.149 4.890 4.740 0.001 0.000 0.271 253 N C -1.373 174.154 175.510 0.029 0.000 1.410 253 N CA -0.491 52.568 53.050 0.015 0.000 0.884 253 N CB 1.519 40.014 38.487 0.012 0.000 1.332 253 N HN -0.186 nan 8.380 nan 0.000 0.498 254 V N 0.508 120.443 119.914 0.035 0.000 2.777 254 V HA 0.271 4.392 4.120 0.001 0.000 0.306 254 V C -0.994 175.132 176.094 0.053 0.000 1.112 254 V CA -0.746 61.590 62.300 0.060 0.000 0.917 254 V CB 2.524 34.402 31.823 0.093 0.000 1.018 254 V HN 0.219 nan 8.190 nan 0.000 0.426 255 Q N 3.524 123.363 119.800 0.065 0.000 2.296 255 Q HA 0.254 4.595 4.340 0.001 0.000 0.262 255 Q C -0.064 175.976 176.000 0.066 0.000 0.981 255 Q CA 0.105 55.942 55.803 0.056 0.000 0.905 255 Q CB 0.871 29.633 28.738 0.041 0.000 1.186 255 Q HN 0.654 nan 8.270 nan 0.000 0.399 256 N N 3.717 122.454 118.700 0.061 0.000 2.419 256 N HA 0.250 4.990 4.740 0.001 0.000 0.264 256 N C -0.989 174.587 175.510 0.111 0.000 1.031 256 N CA -0.326 52.767 53.050 0.072 0.000 0.951 256 N CB 0.680 39.194 38.487 0.046 0.000 1.101 256 N HN 0.471 nan 8.380 nan 0.000 0.488 257 I N 3.890 124.527 120.570 0.111 0.000 2.325 257 I HA 0.231 4.402 4.170 0.001 0.000 0.291 257 I C -0.655 175.618 176.117 0.260 0.000 1.019 257 I CA -0.508 60.859 61.300 0.112 0.000 1.302 257 I CB 0.590 38.585 38.000 -0.007 0.000 1.401 257 I HN 0.423 nan 8.210 nan 0.000 0.485 258 F N 5.537 125.529 119.950 0.070 0.000 2.507 258 F HA 0.577 5.105 4.527 0.002 0.000 0.325 258 F C -0.419 175.455 175.800 0.122 0.000 1.116 258 F CA -0.275 57.791 58.000 0.110 0.000 0.930 258 F CB 1.682 40.772 39.000 0.149 0.000 1.146 258 F HN 0.309 nan 8.300 nan 0.000 0.447 259 S N 4.088 119.464 115.700 -0.539 0.000 2.536 259 S HA 0.779 5.250 4.470 0.001 0.000 0.287 259 S C -1.521 172.712 174.600 -0.612 0.000 1.101 259 S CA -0.787 57.200 58.200 -0.357 0.000 0.950 259 S CB 1.986 65.181 63.200 -0.008 0.000 1.056 259 S HN 0.649 nan 8.310 nan 0.000 0.481 260 V N 3.525 123.271 119.914 -0.280 0.000 2.777 260 V HA 0.804 4.925 4.120 0.001 0.000 0.306 260 V C -1.828 174.269 176.094 0.005 0.000 1.112 260 V CA -0.257 61.944 62.300 -0.165 0.000 0.917 260 V CB 1.517 33.263 31.823 -0.128 0.000 1.018 260 V HN 1.046 nan 8.190 nan 0.000 0.426 261 E N 5.049 125.262 120.200 0.021 0.000 2.409 261 E HA 0.413 4.763 4.350 0.001 0.000 0.280 261 E C -1.287 175.354 176.600 0.068 0.000 1.079 261 E CA -1.166 55.271 56.400 0.062 0.000 0.840 261 E CB 1.593 31.329 29.700 0.060 0.000 1.309 261 E HN 0.662 nan 8.360 nan 0.000 0.447 262 R N 0.424 120.971 120.500 0.077 0.000 2.640 262 R HA 0.139 4.479 4.340 0.001 0.000 0.270 262 R C 0.352 176.690 176.300 0.064 0.000 1.024 262 R CA -0.218 55.923 56.100 0.069 0.000 1.085 262 R CB 0.326 30.653 30.300 0.045 0.000 0.963 262 R HN 0.419 nan 8.270 nan 0.000 0.426 263 L N 3.793 125.062 121.223 0.076 0.000 2.505 263 L HA 0.012 4.352 4.340 0.001 0.000 0.279 263 L C -0.420 176.501 176.870 0.085 0.000 1.211 263 L CA 0.458 55.342 54.840 0.075 0.000 1.059 263 L CB -0.258 41.859 42.059 0.097 0.000 1.340 263 L HN 0.540 nan 8.230 nan 0.000 0.447 264 D N 2.082 122.482 120.400 0.001 0.000 2.738 264 D HA 0.061 4.702 4.640 0.001 0.000 0.237 264 D C 0.450 176.606 176.300 -0.241 0.000 1.123 264 D CA -0.486 53.423 54.000 -0.151 0.000 0.856 264 D CB 1.441 42.196 40.800 -0.075 0.000 1.552 264 D HN 0.419 nan 8.370 nan 0.000 0.480 265 Y N 1.308 121.461 120.300 -0.246 0.000 2.483 265 Y HA -0.097 4.454 4.550 0.001 0.000 0.291 265 Y C 2.024 177.879 175.900 -0.075 0.000 1.143 265 Y CA 0.977 58.974 58.100 -0.171 0.000 1.289 265 Y CB -0.618 37.712 38.460 -0.217 0.000 0.983 265 Y HN 0.221 nan 8.280 nan 0.000 0.556 266 S N 0.125 115.730 115.700 -0.158 0.000 2.423 266 S HA -0.123 4.348 4.470 0.001 0.000 0.231 266 S C 1.556 176.163 174.600 0.011 0.000 1.014 266 S CA 0.673 58.848 58.200 -0.041 0.000 0.965 266 S CB -0.231 62.849 63.200 -0.201 0.000 0.785 266 S HN 0.382 nan 8.310 nan 0.000 0.495 267 K N 1.134 121.530 120.400 -0.007 0.000 2.487 267 K HA 0.204 4.525 4.320 0.001 0.000 0.192 267 K C 1.344 177.937 176.600 -0.011 0.000 1.027 267 K CA 0.586 56.879 56.287 0.010 0.000 1.054 267 K CB -0.908 31.600 32.500 0.014 0.000 0.824 267 K HN 0.591 nan 8.250 nan 0.000 0.510 268 G N 2.392 111.175 108.800 -0.028 0.000 2.323 268 G HA2 -0.250 3.710 3.960 0.001 0.000 0.292 268 G HA3 -0.250 3.710 3.960 0.001 0.000 0.292 268 G C 0.672 175.530 174.900 -0.070 0.000 1.040 268 G CA 0.106 45.169 45.100 -0.061 0.000 0.942 268 G HN 0.156 nan 8.290 nan 0.000 0.506 269 L N 0.190 121.351 121.223 -0.103 0.000 2.046 269 L HA 0.036 4.377 4.340 0.001 0.000 0.208 269 L C 0.762 177.443 176.870 -0.316 0.000 1.077 269 L CA 2.397 57.126 54.840 -0.185 0.000 0.747 269 L CB -1.556 40.338 42.059 -0.275 0.000 0.896 269 L HN 0.206 nan 8.230 nan 0.000 0.432 270 P HA -0.171 nan 4.420 nan 0.000 0.215 270 P C 1.417 178.699 177.300 -0.031 0.000 1.157 270 P CA 1.206 64.177 63.100 -0.216 0.000 0.874 270 P CB 0.122 31.741 31.700 -0.135 0.000 0.790 271 E N -1.032 119.150 120.200 -0.031 0.000 2.118 271 E HA -0.183 4.168 4.350 0.001 0.000 0.195 271 E C 2.144 178.772 176.600 0.048 0.000 0.992 271 E CA 1.048 57.447 56.400 -0.003 0.000 0.804 271 E CB -0.534 29.117 29.700 -0.082 0.000 0.741 271 E HN 0.082 nan 8.360 nan 0.000 0.458 272 R N -0.723 119.817 120.500 0.068 0.000 2.075 272 R HA -0.081 4.259 4.340 0.001 0.000 0.232 272 R C 1.719 178.189 176.300 0.283 0.000 1.126 272 R CA 0.993 57.166 56.100 0.122 0.000 0.963 272 R CB -0.237 30.153 30.300 0.150 0.000 0.858 272 R HN 0.106 nan 8.270 nan 0.000 0.435 273 F N 0.650 120.652 119.950 0.086 0.000 2.171 273 F HA -0.127 4.401 4.527 0.001 0.000 0.300 273 F C 1.888 177.764 175.800 0.127 0.000 1.090 273 F CA 1.027 59.124 58.000 0.161 0.000 1.293 273 F CB -0.516 38.544 39.000 0.099 0.000 1.013 273 F HN 0.031 nan 8.300 nan 0.000 0.486 274 L N -1.012 120.370 121.223 0.266 0.000 2.141 274 L HA -0.139 4.202 4.340 0.001 0.000 0.209 274 L C 2.614 179.552 176.870 0.113 0.000 1.094 274 L CA 0.958 55.896 54.840 0.163 0.000 0.763 274 L CB -0.957 41.174 42.059 0.120 0.000 0.908 274 L HN 0.087 nan 8.230 nan 0.000 0.437 275 A N -0.605 122.272 122.820 0.095 0.000 1.898 275 A HA -0.269 4.052 4.320 0.001 0.000 0.216 275 A C 2.190 179.801 177.584 0.045 0.000 1.181 275 A CA 1.320 53.386 52.037 0.049 0.000 0.620 275 A CB -0.799 18.206 19.000 0.008 0.000 0.819 275 A HN 0.424 nan 8.150 nan 0.000 0.442 276 Y N 0.676 120.916 120.300 -0.101 0.000 2.224 276 Y HA -0.176 4.375 4.550 0.001 0.000 0.289 276 Y C 2.304 178.152 175.900 -0.087 0.000 1.146 276 Y CA 1.931 59.946 58.100 -0.140 0.000 1.182 276 Y CB -0.325 38.024 38.460 -0.186 0.000 0.983 276 Y HN 0.560 nan 8.280 nan 0.000 0.524 277 E N -0.219 119.938 120.200 -0.072 0.000 2.077 277 E HA -0.208 4.143 4.350 0.001 0.000 0.193 277 E C 2.277 178.779 176.600 -0.163 0.000 0.989 277 E CA 1.112 57.406 56.400 -0.176 0.000 0.800 277 E CB -0.292 29.438 29.700 0.049 0.000 0.746 277 E HN 0.500 nan 8.360 nan 0.000 0.452 278 A N 1.163 123.965 122.820 -0.031 0.000 1.902 278 A HA -0.176 4.145 4.320 0.001 0.000 0.217 278 A C 2.160 179.781 177.584 0.062 0.000 1.181 278 A CA 1.367 53.423 52.037 0.031 0.000 0.623 278 A CB -0.726 18.316 19.000 0.070 0.000 0.818 278 A HN 0.401 nan 8.150 nan 0.000 0.443 279 L N -0.842 120.386 121.223 0.008 0.000 2.012 279 L HA -0.155 4.186 4.340 0.001 0.000 0.210 279 L C 2.144 179.052 176.870 0.063 0.000 1.073 279 L CA 1.724 56.599 54.840 0.058 0.000 0.748 279 L CB -0.482 41.516 42.059 -0.101 0.000 0.891 279 L HN 0.263 nan 8.230 nan 0.000 0.431 280 L N -0.299 120.783 121.223 -0.235 0.000 2.093 280 L HA -0.176 4.164 4.340 0.001 0.000 0.208 280 L C 2.570 179.429 176.870 -0.019 0.000 1.085 280 L CA 1.815 56.528 54.840 -0.211 0.000 0.755 280 L CB -1.228 40.330 42.059 -0.836 0.000 0.904 280 L HN 0.523 nan 8.230 nan 0.000 0.435 281 E N -0.385 119.761 120.200 -0.091 0.000 2.046 281 E HA -0.211 4.140 4.350 0.001 0.000 0.190 281 E C 1.801 178.436 176.600 0.058 0.000 0.982 281 E CA 1.140 57.603 56.400 0.104 0.000 0.800 281 E CB 0.166 29.939 29.700 0.122 0.000 0.756 281 E HN 0.342 nan 8.360 nan 0.000 0.449 282 K N -0.997 119.417 120.400 0.024 0.000 2.361 282 K HA 0.047 4.367 4.320 0.001 0.000 0.194 282 K C -0.240 176.125 176.600 -0.392 0.000 1.032 282 K CA 0.193 56.377 56.287 -0.171 0.000 1.048 282 K CB 0.514 32.883 32.500 -0.217 0.000 0.842 282 K HN 0.127 nan 8.250 nan 0.000 0.526 283 Y N 0.425 120.702 120.300 -0.039 0.000 2.553 283 Y HA 0.200 4.751 4.550 0.001 0.000 0.369 283 Y C -1.928 173.860 175.900 -0.186 0.000 0.964 283 Y CA -2.180 55.880 58.100 -0.067 0.000 1.156 283 Y CB 0.825 39.331 38.460 0.078 0.000 1.218 283 Y HN 0.005 nan 8.280 nan 0.000 0.630 284 P HA -0.249 nan 4.420 nan 0.000 0.223 284 P C 1.219 178.232 177.300 -0.478 0.000 1.144 284 P CA 1.317 64.053 63.100 -0.606 0.000 0.783 284 P CB 0.378 31.813 31.700 -0.443 0.000 0.771 285 Q N -0.576 119.042 119.800 -0.304 0.000 2.291 285 Q HA -0.195 4.146 4.340 0.001 0.000 0.206 285 Q C 1.363 177.210 176.000 -0.256 0.000 0.976 285 Q CA 1.467 57.100 55.803 -0.283 0.000 0.875 285 Q CB -1.398 27.160 28.738 -0.300 0.000 0.927 285 Q HN 0.445 nan 8.270 nan 0.000 0.450 286 H N 0.425 119.480 119.070 -0.024 0.000 2.551 286 H HA 0.145 4.702 4.556 0.001 0.000 0.266 286 H C -0.010 175.316 175.328 -0.003 0.000 0.977 286 H CA 0.022 56.083 56.048 0.022 0.000 1.163 286 H CB -0.238 29.574 29.762 0.083 0.000 1.381 286 H HN 0.490 nan 8.280 nan 0.000 0.581 287 H N 0.157 119.148 119.070 -0.130 0.000 3.070 287 H HA 0.065 4.622 4.556 0.001 0.000 0.313 287 H C 1.260 176.088 175.328 -0.834 0.000 0.997 287 H CA 0.426 56.189 56.048 -0.475 0.000 1.438 287 H CB 0.612 30.232 29.762 -0.237 0.000 1.455 287 H HN 0.538 nan 8.280 nan 0.000 0.575 288 G N 3.105 110.791 108.800 -1.858 0.000 2.205 288 G HA2 -0.337 3.624 3.960 0.001 0.000 0.261 288 G HA3 -0.337 3.624 3.960 0.001 0.000 0.261 288 G C 0.912 175.351 174.900 -0.768 0.000 0.980 288 G CA 0.570 44.719 45.100 -1.584 0.000 0.632 288 G HN 0.630 nan 8.290 nan 0.000 0.533 289 K N -0.178 119.983 120.400 -0.398 0.000 2.447 289 K HA 0.471 4.791 4.320 0.001 0.000 0.205 289 K C 0.762 177.415 176.600 0.089 0.000 1.059 289 K CA 0.492 56.734 56.287 -0.073 0.000 1.065 289 K CB 0.715 33.203 32.500 -0.020 0.000 0.885 289 K HN 0.717 nan 8.250 nan 0.000 0.545 290 I N -2.949 117.757 120.570 0.228 0.000 3.174 290 I HA 0.562 4.733 4.170 0.001 0.000 0.313 290 I C -1.391 175.026 176.117 0.500 0.000 1.155 290 I CA -1.331 60.153 61.300 0.307 0.000 0.977 290 I CB 2.361 40.512 38.000 0.251 0.000 1.248 290 I HN -0.205 nan 8.210 nan 0.000 0.453 291 R N 2.047 122.728 120.500 0.301 0.000 2.668 291 R HA 0.429 4.769 4.340 0.001 0.000 0.272 291 R C -2.377 173.957 176.300 0.057 0.000 1.019 291 R CA -0.640 55.567 56.100 0.180 0.000 0.894 291 R CB 2.350 32.635 30.300 -0.025 0.000 1.228 291 R HN 0.764 nan 8.270 nan 0.000 0.460 292 Y N 2.262 122.364 120.300 -0.331 0.000 2.328 292 Y HA 0.439 4.989 4.550 0.001 0.000 0.333 292 Y C -1.394 174.341 175.900 -0.275 0.000 0.958 292 Y CA -0.571 57.224 58.100 -0.509 0.000 1.167 292 Y CB 1.900 39.575 38.460 -1.307 0.000 1.151 292 Y HN 0.494 nan 8.280 nan 0.000 0.470 293 T N 6.784 121.229 114.554 -0.182 0.000 2.758 293 T HA 0.279 4.630 4.350 0.001 0.000 0.285 293 T C -0.866 173.601 174.700 -0.390 0.000 0.981 293 T CA -0.492 61.489 62.100 -0.197 0.000 0.965 293 T CB 0.895 69.833 68.868 0.116 0.000 0.927 293 T HN 0.570 nan 8.240 nan 0.000 0.448 294 Q N 3.742 123.263 119.800 -0.465 0.000 2.357 294 Q HA 0.495 4.835 4.340 0.001 0.000 0.266 294 Q C -1.215 174.723 176.000 -0.103 0.000 1.021 294 Q CA -0.394 55.233 55.803 -0.293 0.000 0.784 294 Q CB 0.481 29.122 28.738 -0.162 0.000 1.243 294 Q HN 0.667 nan 8.270 nan 0.000 0.465 295 I N 3.125 123.567 120.570 -0.212 0.000 2.315 295 I HA 0.616 4.787 4.170 0.001 0.000 0.291 295 I C -0.404 175.711 176.117 -0.004 0.000 1.006 295 I CA -0.695 60.532 61.300 -0.121 0.000 1.265 295 I CB 1.363 39.222 38.000 -0.236 0.000 1.387 295 I HN 0.762 nan 8.210 nan 0.000 0.475 296 A N 9.106 131.972 122.820 0.077 0.000 2.855 296 A HA 0.550 4.871 4.320 0.001 0.000 0.313 296 A C -2.687 174.959 177.584 0.104 0.000 1.173 296 A CA -1.324 50.785 52.037 0.121 0.000 0.753 296 A CB 0.374 19.508 19.000 0.223 0.000 1.200 296 A HN 0.336 nan 8.150 nan 0.000 0.442 297 P HA 0.134 nan 4.420 nan 0.000 0.268 297 P C 0.251 177.597 177.300 0.076 0.000 1.205 297 P CA 0.536 63.700 63.100 0.107 0.000 0.771 297 P CB 0.505 32.308 31.700 0.172 0.000 0.858 298 T N 1.882 116.465 114.554 0.049 0.000 2.928 298 T HA 0.192 4.543 4.350 0.001 0.000 0.305 298 T C 0.492 175.190 174.700 -0.003 0.000 1.035 298 T CA 0.680 62.796 62.100 0.028 0.000 1.145 298 T CB -0.124 68.748 68.868 0.006 0.000 0.963 298 T HN 0.393 nan 8.240 nan 0.000 0.545 299 S N 2.297 117.978 115.700 -0.032 0.000 2.547 299 S HA 0.438 4.909 4.470 0.001 0.000 0.281 299 S C -0.244 174.140 174.600 -0.360 0.000 1.118 299 S CA -0.948 57.167 58.200 -0.142 0.000 0.947 299 S CB 0.535 63.666 63.200 -0.115 0.000 1.053 299 S HN 0.746 nan 8.310 nan 0.000 0.482 300 R N 2.273 122.530 120.500 -0.404 0.000 3.225 300 R HA -0.177 4.164 4.340 0.001 0.000 0.245 300 R C 1.218 177.282 176.300 -0.392 0.000 0.928 300 R CA 0.671 56.453 56.100 -0.530 0.000 0.632 300 R CB -2.036 27.644 30.300 -1.034 0.000 1.038 300 R HN 0.798 nan 8.270 nan 0.000 0.461 301 G N 0.069 108.763 108.800 -0.176 0.000 2.471 301 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 301 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 301 G C 0.851 175.737 174.900 -0.024 0.000 1.125 301 G CA 0.720 45.779 45.100 -0.068 0.000 0.775 301 G HN 0.443 nan 8.290 nan 0.000 0.548 302 D N -0.016 120.363 120.400 -0.036 0.000 2.340 302 D HA 0.059 4.700 4.640 0.001 0.000 0.220 302 D C 0.565 176.876 176.300 0.019 0.000 1.039 302 D CA 0.055 54.057 54.000 0.004 0.000 0.866 302 D CB 0.675 41.483 40.800 0.013 0.000 0.913 302 D HN 0.053 nan 8.370 nan 0.000 0.523 303 V N 2.124 122.041 119.914 0.006 0.000 2.508 303 V HA -0.066 4.055 4.120 0.001 0.000 0.281 303 V C 1.523 177.713 176.094 0.160 0.000 1.041 303 V CA 0.012 62.364 62.300 0.086 0.000 1.016 303 V CB 1.588 33.486 31.823 0.125 0.000 0.984 303 V HN -0.029 nan 8.190 nan 0.000 0.478 304 Q N 5.855 125.726 119.800 0.118 0.000 2.045 304 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 304 Q C 2.107 178.169 176.000 0.104 0.000 0.991 304 Q CA 2.631 58.492 55.803 0.097 0.000 0.851 304 Q CB -0.476 28.299 28.738 0.063 0.000 0.911 304 Q HN 0.912 nan 8.270 nan 0.000 0.418 305 A N -0.860 122.022 122.820 0.103 0.000 1.948 305 A HA -0.206 4.115 4.320 0.001 0.000 0.220 305 A C 1.895 179.506 177.584 0.045 0.000 1.177 305 A CA 1.695 53.741 52.037 0.015 0.000 0.636 305 A CB -1.017 17.925 19.000 -0.095 0.000 0.815 305 A HN 0.603 nan 8.150 nan 0.000 0.449 306 Y N -0.198 120.165 120.300 0.105 0.000 2.314 306 Y HA -0.159 4.392 4.550 0.001 0.000 0.293 306 Y C 2.719 178.609 175.900 -0.016 0.000 1.129 306 Y CA 1.697 59.834 58.100 0.061 0.000 1.201 306 Y CB -0.290 38.169 38.460 -0.001 0.000 0.999 306 Y HN 0.427 nan 8.280 nan 0.000 0.541 307 Q N -0.119 119.748 119.800 0.112 0.000 2.083 307 Q HA -0.164 4.177 4.340 0.001 0.000 0.198 307 Q C 1.579 177.533 176.000 -0.078 0.000 0.969 307 Q CA 1.410 57.195 55.803 -0.030 0.000 0.838 307 Q CB -0.076 28.684 28.738 0.037 0.000 0.900 307 Q HN 0.441 nan 8.270 nan 0.000 0.436 308 D N 0.795 121.216 120.400 0.035 0.000 2.123 308 D HA -0.174 4.467 4.640 0.001 0.000 0.196 308 D C 1.767 178.073 176.300 0.010 0.000 0.992 308 D CA 0.928 54.963 54.000 0.058 0.000 0.833 308 D CB -0.159 40.660 40.800 0.031 0.000 0.954 308 D HN 0.169 nan 8.370 nan 0.000 0.455 309 I N 0.589 121.144 120.570 -0.024 0.000 2.315 309 I HA -0.179 3.992 4.170 0.001 0.000 0.248 309 I C 2.378 178.455 176.117 -0.067 0.000 1.117 309 I CA 0.924 62.197 61.300 -0.045 0.000 1.404 309 I CB 0.017 37.992 38.000 -0.040 0.000 1.071 309 I HN -0.174 nan 8.210 nan 0.000 0.419 310 R N -0.519 119.930 120.500 -0.085 0.000 2.091 310 R HA -0.225 4.115 4.340 0.001 0.000 0.238 310 R C 2.376 178.628 176.300 -0.080 0.000 1.136 310 R CA 1.768 57.809 56.100 -0.098 0.000 0.959 310 R CB -0.358 29.841 30.300 -0.167 0.000 0.856 310 R HN 0.470 nan 8.270 nan 0.000 0.437 311 H N 0.256 119.348 119.070 0.037 0.000 2.357 311 H HA -0.076 4.481 4.556 0.001 0.000 0.301 311 H C 2.079 177.410 175.328 0.006 0.000 1.082 311 H CA 1.397 57.464 56.048 0.031 0.000 1.342 311 H CB -0.220 29.559 29.762 0.029 0.000 1.389 311 H HN 0.411 nan 8.280 nan 0.000 0.511 312 Q N -0.194 119.655 119.800 0.082 0.000 2.061 312 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 312 Q C 2.257 178.224 176.000 -0.056 0.000 0.984 312 Q CA 0.971 56.779 55.803 0.008 0.000 0.846 312 Q CB -0.027 28.690 28.738 -0.036 0.000 0.902 312 Q HN 0.176 nan 8.270 nan 0.000 0.421 313 L N 1.106 122.240 121.223 -0.148 0.000 2.046 313 L HA -0.179 4.161 4.340 0.001 0.000 0.208 313 L C 1.982 178.758 176.870 -0.157 0.000 1.077 313 L CA 1.735 56.370 54.840 -0.342 0.000 0.747 313 L CB -0.778 40.972 42.059 -0.515 0.000 0.896 313 L HN 0.219 nan 8.230 nan 0.000 0.432 314 E N -0.840 119.378 120.200 0.030 0.000 2.058 314 E HA -0.254 4.097 4.350 0.001 0.000 0.194 314 E C 2.049 178.724 176.600 0.124 0.000 0.997 314 E CA 1.268 57.766 56.400 0.163 0.000 0.801 314 E CB -0.232 29.597 29.700 0.215 0.000 0.746 314 E HN 0.487 nan 8.360 nan 0.000 0.450 315 N N 0.585 119.342 118.700 0.094 0.000 2.069 315 N HA -0.219 4.521 4.740 0.001 0.000 0.191 315 N C 1.676 177.244 175.510 0.098 0.000 1.031 315 N CA 1.182 54.281 53.050 0.082 0.000 0.852 315 N CB 0.116 38.641 38.487 0.063 0.000 1.018 315 N HN 0.117 nan 8.380 nan 0.000 0.423 316 E N 0.768 121.037 120.200 0.114 0.000 2.072 316 E HA -0.082 4.269 4.350 0.001 0.000 0.191 316 E C 1.957 178.709 176.600 0.253 0.000 0.985 316 E CA 0.829 57.350 56.400 0.201 0.000 0.801 316 E CB -0.467 29.387 29.700 0.256 0.000 0.750 316 E HN 0.463 nan 8.360 nan 0.000 0.452 317 A N 1.099 124.080 122.820 0.269 0.000 1.908 317 A HA -0.123 4.198 4.320 0.001 0.000 0.218 317 A C 2.493 180.128 177.584 0.085 0.000 1.181 317 A CA 2.084 54.202 52.037 0.135 0.000 0.627 317 A CB -1.119 17.987 19.000 0.177 0.000 0.818 317 A HN 0.344 nan 8.150 nan 0.000 0.445 318 G N -0.897 107.963 108.800 0.098 0.000 2.418 318 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 318 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 318 G C 1.746 176.677 174.900 0.053 0.000 1.158 318 G CA 1.023 46.161 45.100 0.064 0.000 0.771 318 G HN 0.560 nan 8.290 nan 0.000 0.545 319 R N -0.047 120.496 120.500 0.072 0.000 2.070 319 R HA 0.035 4.376 4.340 0.001 0.000 0.233 319 R C 2.591 178.937 176.300 0.077 0.000 1.137 319 R CA 1.336 57.476 56.100 0.067 0.000 0.945 319 R CB -0.329 30.022 30.300 0.085 0.000 0.845 319 R HN 0.412 nan 8.270 nan 0.000 0.430 320 I N 1.182 121.819 120.570 0.112 0.000 2.202 320 I HA -0.267 3.903 4.170 0.001 0.000 0.242 320 I C 1.877 178.077 176.117 0.137 0.000 1.091 320 I CA 1.007 62.410 61.300 0.172 0.000 1.368 320 I CB -0.408 37.682 38.000 0.151 0.000 1.058 320 I HN 0.237 nan 8.210 nan 0.000 0.410 321 N N 1.174 119.901 118.700 0.045 0.000 2.166 321 N HA -0.122 4.619 4.740 0.001 0.000 0.186 321 N C 1.903 177.407 175.510 -0.009 0.000 1.019 321 N CA 1.585 54.627 53.050 -0.013 0.000 0.856 321 N CB -0.589 37.864 38.487 -0.057 0.000 0.993 321 N HN 0.437 nan 8.380 nan 0.000 0.426 322 G N 0.740 109.540 108.800 0.001 0.000 2.422 322 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 322 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 322 G C 1.636 176.509 174.900 -0.045 0.000 1.140 322 G CA 0.613 45.704 45.100 -0.015 0.000 0.775 322 G HN 0.307 nan 8.290 nan 0.000 0.545 323 K N -1.093 119.263 120.400 -0.073 0.000 2.128 323 K HA 0.102 4.423 4.320 0.001 0.000 0.202 323 K C 1.596 177.981 176.600 -0.359 0.000 1.050 323 K CA 0.414 56.556 56.287 -0.242 0.000 0.966 323 K CB 0.053 32.358 32.500 -0.325 0.000 0.759 323 K HN 0.393 nan 8.250 nan 0.000 0.454 324 Y N 0.056 120.341 120.300 -0.024 0.000 2.444 324 Y HA 0.279 4.830 4.550 0.001 0.000 0.249 324 Y C 1.058 176.932 175.900 -0.044 0.000 1.134 324 Y CA -0.248 57.829 58.100 -0.038 0.000 1.261 324 Y CB 0.490 38.903 38.460 -0.078 0.000 1.143 324 Y HN 0.010 nan 8.280 nan 0.000 0.523 325 G N 0.655 109.475 108.800 0.032 0.000 2.614 325 G HA2 0.350 4.311 3.960 0.001 0.000 0.239 325 G HA3 0.350 4.311 3.960 0.001 0.000 0.239 325 G C -0.355 174.615 174.900 0.117 0.000 1.240 325 G CA -0.244 44.848 45.100 -0.015 0.000 0.842 325 G HN 0.231 nan 8.290 nan 0.000 0.584 326 Q N -0.493 119.421 119.800 0.189 0.000 2.496 326 Q HA 0.369 4.710 4.340 0.001 0.000 0.286 326 Q C 1.328 177.418 176.000 0.149 0.000 1.103 326 Q CA -1.014 54.914 55.803 0.207 0.000 0.813 326 Q CB 2.158 31.088 28.738 0.320 0.000 1.444 326 Q HN 0.377 nan 8.270 nan 0.000 0.443 327 L N -0.095 121.199 121.223 0.119 0.000 2.127 327 L HA -0.105 4.236 4.340 0.001 0.000 0.211 327 L C 1.392 178.328 176.870 0.111 0.000 1.089 327 L CA 1.602 56.496 54.840 0.090 0.000 0.757 327 L CB -0.163 41.938 42.059 0.070 0.000 0.899 327 L HN 0.839 nan 8.230 nan 0.000 0.434 328 G N -2.650 106.246 108.800 0.161 0.000 3.774 328 G HA2 0.136 4.097 3.960 0.001 0.000 0.287 328 G HA3 0.136 4.097 3.960 0.001 0.000 0.287 328 G C -1.027 174.053 174.900 0.299 0.000 1.030 328 G CA -0.242 44.966 45.100 0.179 0.000 0.824 328 G HN 0.229 nan 8.290 nan 0.000 0.518 329 W N 1.177 122.522 121.300 0.074 0.000 3.651 329 W HA 0.500 5.161 4.660 0.001 0.000 0.322 329 W C -1.317 175.270 176.519 0.112 0.000 1.132 329 W CA -0.718 56.687 57.345 0.100 0.000 1.277 329 W CB 0.970 30.482 29.460 0.087 0.000 1.249 329 W HN -0.097 nan 8.180 nan 0.000 0.448 330 T N 8.452 122.799 114.554 -0.343 0.000 2.770 330 T HA 0.230 4.581 4.350 0.001 0.000 0.297 330 T C -1.629 172.670 174.700 -0.668 0.000 0.997 330 T CA -1.062 60.788 62.100 -0.416 0.000 0.949 330 T CB 1.695 70.441 68.868 -0.202 0.000 0.941 330 T HN 0.231 nan 8.240 nan 0.000 0.457 331 P HA 0.060 nan 4.420 nan 0.000 0.219 331 P C 0.204 177.488 177.300 -0.028 0.000 1.150 331 P CA 0.474 63.152 63.100 -0.703 0.000 0.814 331 P CB 0.599 31.951 31.700 -0.581 0.000 0.787 332 L N -0.480 120.724 121.223 -0.031 0.000 2.343 332 L HA 0.403 4.744 4.340 0.001 0.000 0.278 332 L C -1.134 175.738 176.870 0.003 0.000 0.996 332 L CA -1.110 53.681 54.840 -0.083 0.000 0.831 332 L CB 1.246 43.200 42.059 -0.175 0.000 1.232 332 L HN -0.235 nan 8.230 nan 0.000 0.413 333 Y N 4.818 124.956 120.300 -0.270 0.000 2.504 333 Y HA 0.242 4.793 4.550 0.002 0.000 0.339 333 Y C -0.547 175.270 175.900 -0.139 0.000 0.974 333 Y CA -0.559 57.444 58.100 -0.161 0.000 1.232 333 Y CB 0.588 38.978 38.460 -0.117 0.000 1.108 333 Y HN 0.383 nan 8.280 nan 0.000 0.509 334 Y N 4.725 124.960 120.300 -0.109 0.000 2.331 334 Y HA 0.651 5.202 4.550 0.001 0.000 0.338 334 Y C -1.571 174.328 175.900 -0.001 0.000 0.976 334 Y CA -1.934 56.128 58.100 -0.064 0.000 1.137 334 Y CB 0.676 39.146 38.460 0.016 0.000 1.172 334 Y HN 0.478 nan 8.280 nan 0.000 0.478 335 L N 7.224 128.202 121.223 -0.408 0.000 2.372 335 L HA 0.361 4.702 4.340 0.001 0.000 0.273 335 L C 0.116 176.756 176.870 -0.383 0.000 0.989 335 L CA -0.398 54.246 54.840 -0.326 0.000 0.841 335 L CB 1.497 43.547 42.059 -0.014 0.000 1.225 335 L HN 0.708 nan 8.230 nan 0.000 0.414 336 N N 4.027 122.450 118.700 -0.462 0.000 3.331 336 N HA 0.190 4.930 4.740 0.001 0.000 0.303 336 N C -0.873 174.604 175.510 -0.056 0.000 1.326 336 N CA -0.173 52.727 53.050 -0.249 0.000 1.207 336 N CB 0.408 38.752 38.487 -0.240 0.000 1.477 336 N HN 0.674 nan 8.380 nan 0.000 0.541 337 Q N 0.378 120.203 119.800 0.042 0.000 2.377 337 Q HA 0.146 4.487 4.340 0.001 0.000 0.279 337 Q C -1.442 174.677 176.000 0.197 0.000 1.049 337 Q CA -0.840 55.016 55.803 0.088 0.000 0.825 337 Q CB 2.013 30.793 28.738 0.070 0.000 1.401 337 Q HN 0.423 nan 8.270 nan 0.000 0.404 338 H N 0.732 119.816 119.070 0.024 0.000 2.548 338 H HA 0.469 5.026 4.556 0.001 0.000 0.331 338 H C -1.482 173.839 175.328 -0.010 0.000 1.093 338 H CA 0.002 56.087 56.048 0.063 0.000 1.367 338 H CB 0.483 30.241 29.762 -0.006 0.000 1.455 338 H HN 0.364 nan 8.280 nan 0.000 0.519 339 F N 2.451 122.082 119.950 -0.532 0.000 2.508 339 F HA 0.143 4.671 4.527 0.001 0.000 0.325 339 F C -0.052 175.498 175.800 -0.415 0.000 1.090 339 F CA -1.025 56.780 58.000 -0.325 0.000 0.945 339 F CB 1.292 40.188 39.000 -0.175 0.000 1.156 339 F HN 0.653 nan 8.300 nan 0.000 0.463 340 D N 2.531 122.921 120.400 -0.017 0.000 2.520 340 D HA -0.060 4.581 4.640 0.001 0.000 0.243 340 D C 1.465 177.778 176.300 0.022 0.000 1.160 340 D CA 0.598 54.618 54.000 0.034 0.000 0.877 340 D CB 0.710 41.530 40.800 0.034 0.000 1.150 340 D HN 0.599 nan 8.370 nan 0.000 0.494 341 R N 3.529 124.044 120.500 0.025 0.000 2.091 341 R HA -0.208 4.132 4.340 0.001 0.000 0.238 341 R C 2.040 178.342 176.300 0.003 0.000 1.136 341 R CA 1.921 58.032 56.100 0.019 0.000 0.959 341 R CB -0.040 30.296 30.300 0.060 0.000 0.856 341 R HN 0.634 nan 8.270 nan 0.000 0.437 342 K N 0.048 120.457 120.400 0.014 0.000 2.148 342 K HA -0.150 4.171 4.320 0.001 0.000 0.204 342 K C 1.961 178.550 176.600 -0.018 0.000 1.050 342 K CA 1.174 57.463 56.287 0.004 0.000 0.942 342 K CB -0.304 32.203 32.500 0.010 0.000 0.724 342 K HN 0.176 nan 8.250 nan 0.000 0.446 343 L N 1.960 123.177 121.223 -0.009 0.000 2.093 343 L HA -0.018 4.323 4.340 0.001 0.000 0.208 343 L C 2.106 178.912 176.870 -0.106 0.000 1.085 343 L CA 1.326 56.157 54.840 -0.014 0.000 0.755 343 L CB -0.427 41.667 42.059 0.059 0.000 0.904 343 L HN 0.215 nan 8.230 nan 0.000 0.435 344 L N -1.435 119.694 121.223 -0.156 0.000 2.083 344 L HA -0.231 4.110 4.340 0.001 0.000 0.209 344 L C 2.476 178.978 176.870 -0.613 0.000 1.083 344 L CA 0.915 55.512 54.840 -0.406 0.000 0.752 344 L CB -0.523 41.317 42.059 -0.365 0.000 0.899 344 L HN 0.301 nan 8.230 nan 0.000 0.433 345 M N -0.296 119.142 119.600 -0.270 0.000 2.159 345 M HA -0.200 4.281 4.480 0.001 0.000 0.263 345 M C 2.153 178.386 176.300 -0.112 0.000 1.063 345 M CA 1.707 56.961 55.300 -0.077 0.000 1.110 345 M CB -1.006 31.613 32.600 0.031 0.000 1.374 345 M HN 0.131 nan 8.290 nan 0.000 0.411 346 K N 0.453 120.775 120.400 -0.131 0.000 2.026 346 K HA -0.075 4.246 4.320 0.001 0.000 0.208 346 K C 1.965 178.483 176.600 -0.137 0.000 1.048 346 K CA 1.248 57.472 56.287 -0.105 0.000 0.929 346 K CB -0.320 32.189 32.500 0.014 0.000 0.713 346 K HN 0.229 nan 8.250 nan 0.000 0.439 347 I N 0.216 120.637 120.570 -0.248 0.000 2.286 347 I HA -0.267 3.904 4.170 0.001 0.000 0.248 347 I C 1.816 177.730 176.117 -0.338 0.000 1.115 347 I CA 1.032 62.092 61.300 -0.399 0.000 1.392 347 I CB -0.257 37.256 38.000 -0.812 0.000 1.065 347 I HN 0.026 nan 8.210 nan 0.000 0.418 348 F N 0.904 120.714 119.950 -0.234 0.000 2.095 348 F HA -0.214 4.314 4.527 0.001 0.000 0.298 348 F C 2.711 178.356 175.800 -0.259 0.000 1.104 348 F CA 1.422 59.372 58.000 -0.084 0.000 1.232 348 F CB -1.079 37.901 39.000 -0.033 0.000 0.987 348 F HN -0.015 nan 8.300 nan 0.000 0.475 349 R N -0.806 119.586 120.500 -0.179 0.000 2.105 349 R HA -0.207 4.134 4.340 0.001 0.000 0.239 349 R C 1.916 177.934 176.300 -0.471 0.000 1.135 349 R CA 1.721 57.552 56.100 -0.449 0.000 0.967 349 R CB -0.512 29.371 30.300 -0.695 0.000 0.861 349 R HN 0.335 nan 8.270 nan 0.000 0.442 350 Y N -0.517 119.742 120.300 -0.068 0.000 2.511 350 Y HA 0.195 4.745 4.550 0.000 0.000 0.279 350 Y C 0.468 176.347 175.900 -0.036 0.000 1.157 350 Y CA -0.422 57.638 58.100 -0.066 0.000 1.300 350 Y CB 0.704 39.110 38.460 -0.090 0.000 1.052 350 Y HN -0.102 nan 8.280 nan 0.000 0.529 351 S N 0.846 116.607 115.700 0.101 0.000 2.452 351 S HA 0.025 4.496 4.470 0.001 0.000 0.284 351 S C 0.183 174.908 174.600 0.208 0.000 1.171 351 S CA -0.634 57.663 58.200 0.162 0.000 1.064 351 S CB 0.878 64.234 63.200 0.259 0.000 0.967 351 S HN 0.336 nan 8.310 nan 0.000 0.484 352 D N 1.574 122.062 120.400 0.148 0.000 2.178 352 D HA -0.046 4.595 4.640 0.001 0.000 0.201 352 D C 0.080 176.475 176.300 0.159 0.000 0.980 352 D CA 1.031 55.105 54.000 0.124 0.000 0.842 352 D CB 0.135 40.978 40.800 0.072 0.000 0.948 352 D HN 0.266 nan 8.370 nan 0.000 0.472 353 V N -0.171 119.835 119.914 0.153 0.000 2.686 353 V HA 0.611 4.732 4.120 0.001 0.000 0.306 353 V C 0.258 176.295 176.094 -0.096 0.000 1.065 353 V CA -1.200 61.126 62.300 0.043 0.000 0.894 353 V CB 2.053 33.860 31.823 -0.026 0.000 1.004 353 V HN 0.040 nan 8.190 nan 0.000 0.424 354 G N 3.756 112.200 108.800 -0.594 0.000 2.347 354 G HA2 0.603 4.564 3.960 0.001 0.000 0.314 354 G HA3 0.603 4.564 3.960 0.001 0.000 0.314 354 G C -0.923 173.690 174.900 -0.479 0.000 1.126 354 G CA -0.397 44.121 45.100 -0.971 0.000 0.929 354 G HN 0.614 nan 8.290 nan 0.000 0.441 355 L N 3.884 124.946 121.223 -0.269 0.000 2.276 355 L HA 0.498 4.839 4.340 0.001 0.000 0.286 355 L C -0.795 175.989 176.870 -0.144 0.000 1.024 355 L CA -0.682 54.043 54.840 -0.192 0.000 0.826 355 L CB 1.563 43.510 42.059 -0.185 0.000 1.211 355 L HN 0.208 nan 8.230 nan 0.000 0.422 356 V N 3.221 123.056 119.914 -0.131 0.000 2.320 356 V HA 0.216 4.336 4.120 0.001 0.000 0.268 356 V C 0.324 176.390 176.094 -0.047 0.000 1.021 356 V CA -0.360 61.894 62.300 -0.077 0.000 0.813 356 V CB 1.258 33.032 31.823 -0.081 0.000 1.054 356 V HN 0.826 nan 8.190 nan 0.000 0.444 357 T N 1.438 115.973 114.554 -0.031 0.000 3.444 357 T HA 0.371 4.721 4.350 0.001 0.000 0.265 357 T C -2.232 172.471 174.700 0.005 0.000 1.537 357 T CA -1.691 60.397 62.100 -0.020 0.000 1.530 357 T CB 0.743 69.585 68.868 -0.044 0.000 0.958 357 T HN 0.395 nan 8.240 nan 0.000 0.684 358 P HA 0.185 nan 4.420 nan 0.000 0.272 358 P C 0.551 177.897 177.300 0.076 0.000 1.223 358 P CA -0.586 62.544 63.100 0.051 0.000 0.784 358 P CB 1.088 32.837 31.700 0.082 0.000 0.923 359 L N 0.801 122.039 121.223 0.025 0.000 2.179 359 L HA 0.076 4.416 4.340 0.001 0.000 0.208 359 L C 1.285 178.134 176.870 -0.035 0.000 1.096 359 L CA 1.732 56.549 54.840 -0.038 0.000 0.779 359 L CB -0.705 41.300 42.059 -0.090 0.000 0.922 359 L HN 0.430 nan 8.230 nan 0.000 0.443 360 R N -0.465 120.069 120.500 0.057 0.000 2.535 360 R HA 0.452 4.793 4.340 0.001 0.000 0.274 360 R C -1.509 174.900 176.300 0.182 0.000 1.090 360 R CA -0.597 55.554 56.100 0.084 0.000 0.930 360 R CB 2.206 32.546 30.300 0.067 0.000 1.223 360 R HN -0.190 nan 8.270 nan 0.000 0.441 361 D N 0.115 120.611 120.400 0.160 0.000 2.931 361 D HA 0.231 4.872 4.640 0.001 0.000 0.215 361 D C 0.923 177.317 176.300 0.157 0.000 1.297 361 D CA -0.140 53.970 54.000 0.184 0.000 0.892 361 D CB 2.040 42.938 40.800 0.162 0.000 1.642 361 D HN 0.573 nan 8.370 nan 0.000 0.560 362 G N 1.869 110.773 108.800 0.174 0.000 2.476 362 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 362 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 362 G C 0.994 176.009 174.900 0.191 0.000 1.164 362 G CA 1.743 46.948 45.100 0.174 0.000 0.768 362 G HN 0.426 nan 8.290 nan 0.000 0.560 363 M N -2.365 117.350 119.600 0.192 0.000 1.978 363 M HA 0.300 4.781 4.480 0.001 0.000 0.183 363 M C -0.442 175.938 176.300 0.133 0.000 1.661 363 M CA 0.314 55.712 55.300 0.163 0.000 0.926 363 M CB 0.353 33.055 32.600 0.170 0.000 1.530 363 M HN 0.167 nan 8.290 nan 0.000 0.591 364 N N 1.234 120.018 118.700 0.140 0.000 2.468 364 N HA -0.110 4.631 4.740 0.001 0.000 0.274 364 N C -0.437 175.127 175.510 0.091 0.000 1.380 364 N CA 0.499 53.619 53.050 0.117 0.000 0.782 364 N CB -0.991 37.555 38.487 0.098 0.000 0.898 364 N HN 0.545 nan 8.380 nan 0.000 0.496 365 L N 2.252 123.532 121.223 0.094 0.000 2.418 365 L HA 0.007 4.348 4.340 0.001 0.000 0.218 365 L C 2.253 179.172 176.870 0.082 0.000 1.125 365 L CA 0.380 55.265 54.840 0.076 0.000 0.835 365 L CB 0.005 42.104 42.059 0.067 0.000 0.953 365 L HN 0.354 nan 8.230 nan 0.000 0.454 366 V N 0.521 120.494 119.914 0.098 0.000 2.407 366 V HA -0.299 3.821 4.120 0.001 0.000 0.248 366 V C 2.791 178.871 176.094 -0.023 0.000 1.055 366 V CA 1.864 64.226 62.300 0.103 0.000 1.049 366 V CB -0.632 31.284 31.823 0.154 0.000 0.662 366 V HN 0.501 nan 8.190 nan 0.000 0.455 367 A N -0.296 122.518 122.820 -0.009 0.000 1.883 367 A HA -0.257 4.064 4.320 0.001 0.000 0.217 367 A C 2.300 179.885 177.584 0.002 0.000 1.186 367 A CA 2.085 54.106 52.037 -0.026 0.000 0.624 367 A CB -0.411 18.585 19.000 -0.007 0.000 0.822 367 A HN 0.549 nan 8.150 nan 0.000 0.444 368 K N -0.485 119.924 120.400 0.014 0.000 2.025 368 K HA -0.124 4.196 4.320 0.001 0.000 0.207 368 K C 2.004 178.606 176.600 0.004 0.000 1.049 368 K CA 1.460 57.757 56.287 0.016 0.000 0.933 368 K CB -0.213 32.302 32.500 0.025 0.000 0.714 368 K HN 0.605 nan 8.250 nan 0.000 0.438 369 E N 0.120 120.328 120.200 0.013 0.000 2.070 369 E HA -0.267 4.083 4.350 0.001 0.000 0.197 369 E C 1.878 178.403 176.600 -0.124 0.000 1.004 369 E CA 1.629 58.049 56.400 0.032 0.000 0.805 369 E CB -0.259 29.556 29.700 0.192 0.000 0.744 369 E HN 0.331 nan 8.360 nan 0.000 0.451 370 Y N 1.056 121.034 120.300 -0.536 0.000 2.097 370 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 370 Y C 2.409 178.168 175.900 -0.235 0.000 1.152 370 Y CA 1.806 59.467 58.100 -0.731 0.000 1.136 370 Y CB -0.367 37.679 38.460 -0.691 0.000 0.975 370 Y HN 0.006 nan 8.280 nan 0.000 0.498 371 V N 0.528 120.399 119.914 -0.071 0.000 2.427 371 V HA -0.176 3.945 4.120 0.001 0.000 0.248 371 V C 2.209 178.306 176.094 0.005 0.000 1.051 371 V CA 2.060 64.353 62.300 -0.012 0.000 1.048 371 V CB -1.329 30.536 31.823 0.069 0.000 0.666 371 V HN 0.493 nan 8.190 nan 0.000 0.456 372 A N 0.250 123.058 122.820 -0.020 0.000 2.019 372 A HA 0.088 4.409 4.320 0.001 0.000 0.219 372 A C 2.404 179.985 177.584 -0.004 0.000 1.164 372 A CA 2.070 54.112 52.037 0.008 0.000 0.644 372 A CB -0.953 18.056 19.000 0.015 0.000 0.805 372 A HN 1.106 nan 8.150 nan 0.000 0.449 373 A N -1.281 121.503 122.820 -0.060 0.000 2.123 373 A HA 0.121 4.441 4.320 0.001 0.000 0.214 373 A C 1.018 178.500 177.584 -0.171 0.000 1.152 373 A CA 0.138 52.135 52.037 -0.067 0.000 0.728 373 A CB -0.138 18.892 19.000 0.050 0.000 0.814 373 A HN 0.468 nan 8.150 nan 0.000 0.464 374 Q N 1.161 120.823 119.800 -0.231 0.000 2.361 374 Q HA 0.086 4.427 4.340 0.001 0.000 0.276 374 Q C -0.569 175.270 176.000 -0.269 0.000 1.022 374 Q CA -0.016 55.586 55.803 -0.336 0.000 0.898 374 Q CB 0.355 28.790 28.738 -0.504 0.000 1.246 374 Q HN 0.412 nan 8.270 nan 0.000 0.410 375 D N 3.077 123.310 120.400 -0.278 0.000 2.358 375 D HA 0.078 4.718 4.640 0.001 0.000 0.258 375 D C -1.753 174.404 176.300 -0.238 0.000 1.223 375 D CA -1.900 51.981 54.000 -0.198 0.000 0.886 375 D CB 0.962 41.667 40.800 -0.158 0.000 1.120 375 D HN 0.139 nan 8.370 nan 0.000 0.482 376 P HA -0.038 nan 4.420 nan 0.000 0.222 376 P C 0.749 177.999 177.300 -0.083 0.000 1.147 376 P CA 0.809 63.842 63.100 -0.112 0.000 0.790 376 P CB 0.201 31.929 31.700 0.046 0.000 0.780 377 A N -1.352 121.426 122.820 -0.070 0.000 2.123 377 A HA 0.005 4.325 4.320 0.001 0.000 0.214 377 A C 1.161 178.712 177.584 -0.054 0.000 1.152 377 A CA 0.837 52.848 52.037 -0.044 0.000 0.728 377 A CB -0.682 18.302 19.000 -0.026 0.000 0.814 377 A HN 0.150 nan 8.150 nan 0.000 0.464 378 N N -0.339 118.307 118.700 -0.091 0.000 2.751 378 N HA 0.275 5.015 4.740 0.001 0.000 0.234 378 N C -3.430 171.998 175.510 -0.138 0.000 1.403 378 N CA -1.407 51.594 53.050 -0.083 0.000 0.747 378 N CB 1.462 39.923 38.487 -0.042 0.000 1.326 378 N HN 0.001 nan 8.380 nan 0.000 0.532 379 P HA 0.414 nan 4.420 nan 0.000 0.290 379 P C 0.504 177.728 177.300 -0.127 0.000 1.275 379 P CA -0.237 62.690 63.100 -0.288 0.000 0.841 379 P CB 1.299 32.665 31.700 -0.556 0.000 1.042 380 G N 0.644 109.386 108.800 -0.097 0.000 2.621 380 G HA2 0.458 4.419 3.960 0.001 0.000 0.271 380 G HA3 0.458 4.419 3.960 0.001 0.000 0.271 380 G C -0.841 174.167 174.900 0.180 0.000 1.236 380 G CA -0.497 44.651 45.100 0.080 0.000 0.958 380 G HN 0.377 nan 8.290 nan 0.000 0.512 381 V N 0.185 120.235 119.914 0.227 0.000 2.513 381 V HA 0.385 4.505 4.120 0.001 0.000 0.299 381 V C -0.384 175.781 176.094 0.117 0.000 1.035 381 V CA -0.719 61.677 62.300 0.160 0.000 0.889 381 V CB 1.510 33.370 31.823 0.061 0.000 0.988 381 V HN 0.608 nan 8.190 nan 0.000 0.440 382 L N 6.183 127.460 121.223 0.089 0.000 2.264 382 L HA 0.595 4.936 4.340 0.001 0.000 0.289 382 L C -0.375 176.447 176.870 -0.080 0.000 1.044 382 L CA 0.242 55.043 54.840 -0.065 0.000 0.807 382 L CB 1.413 43.488 42.059 0.026 0.000 1.192 382 L HN 0.458 nan 8.230 nan 0.000 0.425 383 V N 6.837 126.668 119.914 -0.138 0.000 2.370 383 V HA 0.440 4.561 4.120 0.001 0.000 0.279 383 V C -0.096 175.934 176.094 -0.107 0.000 1.029 383 V CA -0.530 61.705 62.300 -0.108 0.000 0.870 383 V CB 1.290 33.043 31.823 -0.117 0.000 0.984 383 V HN 0.636 nan 8.190 nan 0.000 0.451 384 L N 3.986 125.162 121.223 -0.079 0.000 2.409 384 L HA 0.498 4.839 4.340 0.001 0.000 0.272 384 L C 0.261 177.091 176.870 -0.067 0.000 0.980 384 L CA -0.231 54.570 54.840 -0.066 0.000 0.826 384 L CB 2.333 44.362 42.059 -0.049 0.000 1.268 384 L HN 0.747 nan 8.230 nan 0.000 0.407 385 S N 2.720 118.387 115.700 -0.054 0.000 2.549 385 S HA 0.027 4.498 4.470 0.001 0.000 0.283 385 S C 1.180 175.707 174.600 -0.123 0.000 1.320 385 S CA -0.117 58.041 58.200 -0.070 0.000 1.058 385 S CB 0.982 64.190 63.200 0.013 0.000 0.882 385 S HN 0.776 nan 8.310 nan 0.000 0.498 386 Q N 3.443 123.073 119.800 -0.283 0.000 2.364 386 Q HA -0.121 4.220 4.340 0.001 0.000 0.209 386 Q C 0.588 176.387 176.000 -0.336 0.000 0.977 386 Q CA 1.578 57.167 55.803 -0.356 0.000 0.885 386 Q CB -0.429 28.016 28.738 -0.489 0.000 0.941 386 Q HN 0.826 nan 8.270 nan 0.000 0.464 387 F N 1.304 121.253 119.950 -0.001 0.000 2.789 387 F HA 0.345 4.873 4.527 0.001 0.000 0.300 387 F C 1.144 176.947 175.800 0.004 0.000 1.132 387 F CA -0.298 57.697 58.000 -0.008 0.000 1.404 387 F CB -0.065 38.926 39.000 -0.015 0.000 1.114 387 F HN 0.034 nan 8.300 nan 0.000 0.584 388 A N 0.481 123.386 122.820 0.142 0.000 2.409 388 A HA 0.480 4.801 4.320 0.001 0.000 0.262 388 A C 1.824 179.466 177.584 0.096 0.000 1.113 388 A CA 0.296 52.400 52.037 0.113 0.000 0.790 388 A CB 0.071 19.116 19.000 0.076 0.000 1.046 388 A HN 0.424 nan 8.150 nan 0.000 0.496 389 G N 1.894 110.763 108.800 0.115 0.000 2.475 389 G HA2 -0.093 3.867 3.960 0.001 0.000 0.220 389 G HA3 -0.093 3.867 3.960 0.001 0.000 0.220 389 G C 1.515 176.473 174.900 0.098 0.000 1.125 389 G CA 1.375 46.544 45.100 0.116 0.000 0.755 389 G HN 1.314 nan 8.290 nan 0.000 0.565 390 A N 0.929 123.801 122.820 0.087 0.000 2.076 390 A HA 0.232 4.553 4.320 0.001 0.000 0.220 390 A C 2.700 180.311 177.584 0.044 0.000 1.160 390 A CA 2.064 54.141 52.037 0.066 0.000 0.653 390 A CB -0.516 18.516 19.000 0.055 0.000 0.801 390 A HN 0.836 nan 8.150 nan 0.000 0.455 391 A N 0.126 122.965 122.820 0.032 0.000 2.066 391 A HA -0.118 4.202 4.320 0.001 0.000 0.218 391 A C 1.788 179.379 177.584 0.010 0.000 1.157 391 A CA 1.276 53.316 52.037 0.006 0.000 0.670 391 A CB -0.481 18.505 19.000 -0.024 0.000 0.804 391 A HN 0.576 nan 8.150 nan 0.000 0.453 392 N N 0.186 118.905 118.700 0.032 0.000 2.166 392 N HA -0.135 4.605 4.740 0.001 0.000 0.186 392 N C 1.490 177.020 175.510 0.034 0.000 1.019 392 N CA 1.624 54.696 53.050 0.036 0.000 0.856 392 N CB -0.184 38.337 38.487 0.057 0.000 0.993 392 N HN 0.702 nan 8.380 nan 0.000 0.426 393 E N 0.088 120.312 120.200 0.040 0.000 2.166 393 E HA 0.163 4.513 4.350 0.001 0.000 0.192 393 E C 0.344 176.955 176.600 0.019 0.000 0.967 393 E CA 0.097 56.518 56.400 0.036 0.000 0.840 393 E CB 0.297 30.027 29.700 0.050 0.000 0.795 393 E HN 0.167 nan 8.360 nan 0.000 0.470 394 L N 2.314 123.546 121.223 0.015 0.000 2.536 394 L HA 0.148 4.489 4.340 0.001 0.000 0.242 394 L C 0.793 177.662 176.870 -0.002 0.000 1.280 394 L CA -0.173 54.670 54.840 0.005 0.000 1.221 394 L CB 0.181 42.245 42.059 0.008 0.000 1.449 394 L HN 0.106 nan 8.230 nan 0.000 0.405 395 T N -1.707 112.846 114.554 -0.003 0.000 2.915 395 T HA -0.120 4.231 4.350 0.001 0.000 0.269 395 T C 1.813 176.509 174.700 -0.007 0.000 1.071 395 T CA 1.216 63.312 62.100 -0.007 0.000 1.132 395 T CB 0.139 69.004 68.868 -0.005 0.000 0.878 395 T HN 0.398 nan 8.240 nan 0.000 0.479 396 S N 0.873 116.570 115.700 -0.005 0.000 2.593 396 S HA 0.459 4.929 4.470 0.001 0.000 0.217 396 S C 1.008 175.611 174.600 0.006 0.000 0.966 396 S CA -0.379 57.821 58.200 0.000 0.000 0.914 396 S CB -0.125 63.075 63.200 -0.000 0.000 0.776 396 S HN 0.601 nan 8.310 nan 0.000 0.523 397 A N 1.232 124.053 122.820 0.001 0.000 2.366 397 A HA 0.485 4.805 4.320 0.001 0.000 0.249 397 A C -0.124 177.452 177.584 -0.013 0.000 1.084 397 A CA -0.382 51.654 52.037 -0.001 0.000 0.794 397 A CB 0.047 19.042 19.000 -0.010 0.000 1.034 397 A HN 0.242 nan 8.150 nan 0.000 0.491 398 L N 2.510 123.721 121.223 -0.020 0.000 2.433 398 L HA 0.147 4.487 4.340 0.001 0.000 0.284 398 L C 0.021 176.865 176.870 -0.044 0.000 1.120 398 L CA 0.239 55.061 54.840 -0.030 0.000 0.879 398 L CB -0.405 41.633 42.059 -0.035 0.000 1.232 398 L HN 0.377 nan 8.230 nan 0.000 0.454 399 I N 5.140 125.683 120.570 -0.046 0.000 2.371 399 I HA 0.362 4.533 4.170 0.001 0.000 0.290 399 I C 0.375 176.448 176.117 -0.073 0.000 1.028 399 I CA -0.253 61.008 61.300 -0.065 0.000 1.345 399 I CB 1.212 39.170 38.000 -0.069 0.000 1.407 399 I HN 0.308 nan 8.210 nan 0.000 0.501 400 V N 3.104 122.964 119.914 -0.090 0.000 3.160 400 V HA 0.551 4.672 4.120 0.001 0.000 0.310 400 V C -0.534 175.491 176.094 -0.115 0.000 1.181 400 V CA -1.089 61.163 62.300 -0.081 0.000 1.047 400 V CB 2.216 34.005 31.823 -0.057 0.000 1.068 400 V HN 0.796 nan 8.190 nan 0.000 0.441 401 N N 2.223 120.884 118.700 -0.065 0.000 2.501 401 N HA 0.471 5.212 4.740 0.001 0.000 0.245 401 N C -1.787 173.753 175.510 0.050 0.000 0.974 401 N CA -1.918 51.125 53.050 -0.011 0.000 0.941 401 N CB 2.073 40.596 38.487 0.059 0.000 1.122 401 N HN 0.584 nan 8.380 nan 0.000 0.507 402 P HA -0.158 nan 4.420 nan 0.000 0.222 402 P C 0.295 177.522 177.300 -0.121 0.000 1.147 402 P CA 1.171 64.222 63.100 -0.082 0.000 0.790 402 P CB -0.040 31.569 31.700 -0.152 0.000 0.780 403 Y N -0.266 120.112 120.300 0.130 0.000 2.616 403 Y HA -0.025 4.525 4.550 0.001 0.000 0.296 403 Y C 1.085 177.026 175.900 0.068 0.000 1.154 403 Y CA 0.420 58.575 58.100 0.092 0.000 1.325 403 Y CB -0.289 38.231 38.460 0.101 0.000 1.007 403 Y HN -0.057 nan 8.280 nan 0.000 0.542 404 D N 0.382 120.882 120.400 0.167 0.000 2.458 404 D HA 0.079 4.720 4.640 0.001 0.000 0.258 404 D C 1.157 177.501 176.300 0.072 0.000 1.134 404 D CA -0.423 53.645 54.000 0.112 0.000 0.915 404 D CB 0.448 41.307 40.800 0.097 0.000 1.028 404 D HN 0.249 nan 8.370 nan 0.000 0.508 405 R N 2.313 122.855 120.500 0.070 0.000 2.127 405 R HA -0.134 4.207 4.340 0.001 0.000 0.238 405 R C 0.163 176.497 176.300 0.057 0.000 1.134 405 R CA 0.966 57.099 56.100 0.055 0.000 0.975 405 R CB -0.137 30.201 30.300 0.063 0.000 0.865 405 R HN 0.176 nan 8.270 nan 0.000 0.447 406 D N 1.028 121.469 120.400 0.069 0.000 2.178 406 D HA -0.145 4.496 4.640 0.001 0.000 0.202 406 D C 1.770 178.117 176.300 0.078 0.000 0.974 406 D CA 1.073 55.124 54.000 0.086 0.000 0.841 406 D CB -0.143 40.704 40.800 0.080 0.000 0.953 406 D HN 0.525 nan 8.370 nan 0.000 0.478 407 E N 0.593 120.826 120.200 0.055 0.000 2.072 407 E HA -0.118 4.232 4.350 0.001 0.000 0.191 407 E C 2.041 178.648 176.600 0.011 0.000 0.985 407 E CA 0.605 57.026 56.400 0.036 0.000 0.801 407 E CB 0.279 29.997 29.700 0.030 0.000 0.750 407 E HN -0.008 nan 8.360 nan 0.000 0.452 408 V N 1.368 121.285 119.914 0.004 0.000 2.343 408 V HA -0.261 3.859 4.120 0.001 0.000 0.247 408 V C 2.494 178.561 176.094 -0.044 0.000 1.051 408 V CA 1.851 64.135 62.300 -0.027 0.000 1.036 408 V CB -0.835 30.969 31.823 -0.031 0.000 0.654 408 V HN 0.407 nan 8.190 nan 0.000 0.451 409 A N 0.019 122.829 122.820 -0.016 0.000 1.930 409 A HA -0.052 4.268 4.320 0.001 0.000 0.217 409 A C 2.435 179.928 177.584 -0.151 0.000 1.175 409 A CA 1.921 53.928 52.037 -0.050 0.000 0.627 409 A CB -0.761 18.276 19.000 0.063 0.000 0.815 409 A HN 0.563 nan 8.150 nan 0.000 0.443 410 A N -0.016 122.789 122.820 -0.025 0.000 1.908 410 A HA 0.124 4.445 4.320 0.001 0.000 0.218 410 A C 2.490 180.025 177.584 -0.081 0.000 1.181 410 A CA 2.138 54.163 52.037 -0.020 0.000 0.627 410 A CB -0.991 18.064 19.000 0.091 0.000 0.818 410 A HN 1.061 nan 8.150 nan 0.000 0.445 411 A N -0.384 122.397 122.820 -0.065 0.000 1.933 411 A HA -0.006 4.315 4.320 0.001 0.000 0.218 411 A C 2.164 179.685 177.584 -0.105 0.000 1.175 411 A CA 1.434 53.429 52.037 -0.070 0.000 0.628 411 A CB -0.545 18.420 19.000 -0.058 0.000 0.814 411 A HN 0.479 nan 8.150 nan 0.000 0.444 412 L N -0.659 120.478 121.223 -0.143 0.000 2.027 412 L HA -0.197 4.144 4.340 0.001 0.000 0.206 412 L C 2.431 179.171 176.870 -0.216 0.000 1.074 412 L CA 1.873 56.611 54.840 -0.169 0.000 0.745 412 L CB -0.618 41.339 42.059 -0.170 0.000 0.898 412 L HN 0.541 nan 8.230 nan 0.000 0.433 413 D N 0.092 120.306 120.400 -0.311 0.000 2.117 413 D HA -0.262 4.379 4.640 0.001 0.000 0.197 413 D C 2.300 178.531 176.300 -0.115 0.000 0.987 413 D CA 1.303 55.126 54.000 -0.294 0.000 0.829 413 D CB 0.060 40.514 40.800 -0.577 0.000 0.961 413 D HN 0.066 nan 8.370 nan 0.000 0.460 414 R N -0.057 120.387 120.500 -0.093 0.000 2.073 414 R HA -0.105 4.236 4.340 0.001 0.000 0.234 414 R C 2.213 178.494 176.300 -0.031 0.000 1.134 414 R CA 1.529 57.609 56.100 -0.034 0.000 0.952 414 R CB -0.448 29.838 30.300 -0.023 0.000 0.850 414 R HN 0.214 nan 8.270 nan 0.000 0.433 415 A N 1.039 123.827 122.820 -0.053 0.000 1.908 415 A HA -0.134 4.186 4.320 0.001 0.000 0.218 415 A C 2.198 179.762 177.584 -0.033 0.000 1.181 415 A CA 1.382 53.396 52.037 -0.038 0.000 0.627 415 A CB -0.558 18.410 19.000 -0.053 0.000 0.818 415 A HN 0.387 nan 8.150 nan 0.000 0.445 416 L N -0.334 120.847 121.223 -0.070 0.000 2.201 416 L HA -0.094 4.246 4.340 0.001 0.000 0.212 416 L C 2.239 179.107 176.870 -0.002 0.000 1.105 416 L CA 1.598 56.398 54.840 -0.067 0.000 0.775 416 L CB -0.323 41.614 42.059 -0.203 0.000 0.913 416 L HN 0.634 nan 8.230 nan 0.000 0.440 417 T N -4.269 110.296 114.554 0.018 0.000 3.129 417 T HA 0.205 4.556 4.350 0.001 0.000 0.267 417 T C 0.421 175.138 174.700 0.029 0.000 1.018 417 T CA -0.339 61.788 62.100 0.044 0.000 0.903 417 T CB 0.033 68.942 68.868 0.069 0.000 1.067 417 T HN 0.025 nan 8.240 nan 0.000 0.549 418 M N 3.620 123.231 119.600 0.020 0.000 2.217 418 M HA 0.364 4.845 4.480 0.001 0.000 0.354 418 M C 0.527 176.838 176.300 0.020 0.000 1.225 418 M CA -0.402 54.909 55.300 0.019 0.000 1.137 418 M CB 0.810 33.420 32.600 0.017 0.000 1.576 418 M HN 0.424 nan 8.290 nan 0.000 0.461 419 S N 4.116 119.828 115.700 0.018 0.000 2.584 419 S HA 0.041 4.512 4.470 0.001 0.000 0.270 419 S C 0.793 175.402 174.600 0.015 0.000 1.346 419 S CA -0.759 57.451 58.200 0.016 0.000 1.018 419 S CB 0.892 64.101 63.200 0.015 0.000 0.899 419 S HN 0.867 nan 8.310 nan 0.000 0.542 420 L N 2.276 123.506 121.223 0.012 0.000 2.017 420 L HA 0.037 4.377 4.340 0.001 0.000 0.208 420 L C 2.624 179.501 176.870 0.011 0.000 1.073 420 L CA 2.473 57.318 54.840 0.008 0.000 0.745 420 L CB -1.586 40.476 42.059 0.005 0.000 0.894 420 L HN 0.951 nan 8.230 nan 0.000 0.432 421 A N -0.827 122.001 122.820 0.013 0.000 1.883 421 A HA -0.298 4.023 4.320 0.001 0.000 0.217 421 A C 2.356 179.952 177.584 0.021 0.000 1.186 421 A CA 1.996 54.042 52.037 0.016 0.000 0.624 421 A CB -0.824 18.184 19.000 0.013 0.000 0.822 421 A HN 0.641 nan 8.150 nan 0.000 0.444 422 E N -0.474 119.738 120.200 0.020 0.000 2.072 422 E HA -0.195 4.156 4.350 0.001 0.000 0.191 422 E C 2.291 178.911 176.600 0.033 0.000 0.985 422 E CA 0.946 57.360 56.400 0.024 0.000 0.801 422 E CB -0.089 29.623 29.700 0.020 0.000 0.750 422 E HN 0.597 nan 8.360 nan 0.000 0.452 423 R N 0.130 120.649 120.500 0.032 0.000 2.081 423 R HA -0.114 4.227 4.340 0.001 0.000 0.235 423 R C 2.489 178.827 176.300 0.063 0.000 1.131 423 R CA 1.390 57.515 56.100 0.042 0.000 0.960 423 R CB -0.304 30.009 30.300 0.022 0.000 0.856 423 R HN 0.294 nan 8.270 nan 0.000 0.436 424 I N 0.765 121.363 120.570 0.047 0.000 2.179 424 I HA -0.303 3.868 4.170 0.001 0.000 0.242 424 I C 2.672 178.844 176.117 0.090 0.000 1.088 424 I CA 1.621 62.962 61.300 0.069 0.000 1.357 424 I CB -0.329 37.694 38.000 0.039 0.000 1.051 424 I HN 0.255 nan 8.210 nan 0.000 0.409 425 S N 1.030 116.764 115.700 0.056 0.000 2.345 425 S HA -0.186 4.285 4.470 0.001 0.000 0.220 425 S C 2.138 176.762 174.600 0.040 0.000 1.031 425 S CA 0.785 59.009 58.200 0.040 0.000 0.996 425 S CB -0.570 62.645 63.200 0.026 0.000 0.882 425 S HN 0.327 nan 8.310 nan 0.000 0.445 426 R N 0.434 120.963 120.500 0.048 0.000 2.096 426 R HA -0.142 4.199 4.340 0.001 0.000 0.240 426 R C 2.652 178.987 176.300 0.057 0.000 1.139 426 R CA 1.716 57.843 56.100 0.045 0.000 0.952 426 R CB -0.809 29.521 30.300 0.051 0.000 0.854 426 R HN 0.687 nan 8.270 nan 0.000 0.436 427 H N 0.387 119.460 119.070 0.005 0.000 2.387 427 H HA -0.043 4.513 4.556 0.001 0.000 0.299 427 H C 1.722 177.045 175.328 -0.008 0.000 1.090 427 H CA 1.697 57.744 56.048 -0.003 0.000 1.332 427 H CB 0.166 29.920 29.762 -0.015 0.000 1.386 427 H HN 0.263 nan 8.280 nan 0.000 0.516 428 A N 0.876 123.644 122.820 -0.086 0.000 1.929 428 A HA -0.115 4.206 4.320 0.001 0.000 0.216 428 A C 2.355 179.862 177.584 -0.128 0.000 1.176 428 A CA 1.274 53.232 52.037 -0.132 0.000 0.628 428 A CB -0.381 18.616 19.000 -0.005 0.000 0.816 428 A HN 0.530 nan 8.150 nan 0.000 0.444 429 E N -0.567 119.588 120.200 -0.075 0.000 2.058 429 E HA -0.190 4.160 4.350 0.001 0.000 0.194 429 E C 2.103 178.656 176.600 -0.078 0.000 0.997 429 E CA 1.685 58.050 56.400 -0.057 0.000 0.801 429 E CB -0.241 29.442 29.700 -0.028 0.000 0.746 429 E HN 0.627 nan 8.360 nan 0.000 0.450 430 M N -0.118 119.422 119.600 -0.101 0.000 2.099 430 M HA -0.148 4.332 4.480 0.001 0.000 0.262 430 M C 2.321 178.537 176.300 -0.141 0.000 1.067 430 M CA 0.897 56.138 55.300 -0.098 0.000 1.124 430 M CB -0.191 32.365 32.600 -0.074 0.000 1.353 430 M HN 0.166 nan 8.290 nan 0.000 0.410 431 L N 0.874 121.935 121.223 -0.269 0.000 2.079 431 L HA -0.233 4.108 4.340 0.001 0.000 0.210 431 L C 1.779 178.572 176.870 -0.129 0.000 1.081 431 L CA 2.168 56.859 54.840 -0.247 0.000 0.752 431 L CB -0.754 41.063 42.059 -0.404 0.000 0.896 431 L HN 0.279 nan 8.230 nan 0.000 0.433 432 D N -1.293 119.040 120.400 -0.112 0.000 2.097 432 D HA -0.178 4.463 4.640 0.001 0.000 0.195 432 D C 2.058 178.328 176.300 -0.049 0.000 0.989 432 D CA 1.578 55.538 54.000 -0.067 0.000 0.827 432 D CB 0.035 40.803 40.800 -0.054 0.000 0.966 432 D HN 0.211 nan 8.370 nan 0.000 0.456 433 V N 0.424 120.311 119.914 -0.045 0.000 2.490 433 V HA -0.187 3.933 4.120 0.001 0.000 0.250 433 V C 2.464 178.548 176.094 -0.015 0.000 1.061 433 V CA 1.224 63.509 62.300 -0.025 0.000 1.064 433 V CB -0.435 31.381 31.823 -0.012 0.000 0.670 433 V HN 0.314 nan 8.190 nan 0.000 0.461 434 I N -0.677 119.879 120.570 -0.023 0.000 2.500 434 I HA -0.120 4.051 4.170 0.001 0.000 0.252 434 I C 2.251 178.367 176.117 -0.002 0.000 1.142 434 I CA 0.789 62.085 61.300 -0.007 0.000 1.451 434 I CB -0.064 37.925 38.000 -0.018 0.000 1.093 434 I HN 0.115 nan 8.210 nan 0.000 0.430 435 V N 0.709 120.612 119.914 -0.018 0.000 2.379 435 V HA -0.233 3.888 4.120 0.001 0.000 0.245 435 V C 2.335 178.416 176.094 -0.021 0.000 1.044 435 V CA 1.709 64.002 62.300 -0.012 0.000 1.036 435 V CB -0.550 31.262 31.823 -0.019 0.000 0.664 435 V HN 0.345 nan 8.190 nan 0.000 0.453 436 K N 0.276 120.648 120.400 -0.047 0.000 2.097 436 K HA -0.101 4.220 4.320 0.001 0.000 0.205 436 K C 1.180 177.674 176.600 -0.176 0.000 1.050 436 K CA 1.227 57.451 56.287 -0.105 0.000 0.938 436 K CB -0.123 32.316 32.500 -0.103 0.000 0.718 436 K HN 0.298 nan 8.250 nan 0.000 0.442 437 N N 1.775 120.438 118.700 -0.061 0.000 2.839 437 N HA -0.021 4.720 4.740 0.001 0.000 0.314 437 N C -1.036 174.554 175.510 0.133 0.000 1.449 437 N CA -0.140 52.941 53.050 0.052 0.000 1.050 437 N CB -0.120 38.440 38.487 0.122 0.000 1.364 437 N HN 0.055 nan 8.380 nan 0.000 0.512 438 D N 0.291 120.762 120.400 0.118 0.000 2.461 438 D HA -0.163 4.478 4.640 0.001 0.000 0.231 438 D C 1.455 177.881 176.300 0.211 0.000 1.208 438 D CA 0.091 54.176 54.000 0.142 0.000 0.879 438 D CB 0.892 41.777 40.800 0.143 0.000 1.220 438 D HN 0.253 nan 8.370 nan 0.000 0.480 439 I N 2.824 123.486 120.570 0.154 0.000 2.394 439 I HA -0.236 3.935 4.170 0.001 0.000 0.251 439 I C 1.926 178.215 176.117 0.286 0.000 1.136 439 I CA 1.264 62.672 61.300 0.179 0.000 1.425 439 I CB -0.428 37.617 38.000 0.074 0.000 1.079 439 I HN 0.462 nan 8.210 nan 0.000 0.425 440 N N -0.124 118.709 118.700 0.222 0.000 2.084 440 N HA -0.334 4.407 4.740 0.001 0.000 0.190 440 N C 2.165 177.816 175.510 0.236 0.000 1.030 440 N CA 2.082 55.255 53.050 0.205 0.000 0.849 440 N CB -0.348 38.231 38.487 0.154 0.000 1.012 440 N HN 0.564 nan 8.380 nan 0.000 0.423 441 H N -1.507 117.664 119.070 0.169 0.000 2.352 441 H HA -0.134 4.422 4.556 0.001 0.000 0.299 441 H C 1.837 177.298 175.328 0.222 0.000 1.097 441 H CA 2.370 58.516 56.048 0.164 0.000 1.311 441 H CB -0.639 29.212 29.762 0.149 0.000 1.377 441 H HN 0.530 nan 8.280 nan 0.000 0.504 442 W N 1.454 122.805 121.300 0.085 0.000 2.354 442 W HA -0.212 4.449 4.660 0.001 0.000 0.315 442 W C 2.667 179.181 176.519 -0.009 0.000 1.206 442 W CA 1.963 59.336 57.345 0.047 0.000 1.290 442 W CB -0.525 28.984 29.460 0.082 0.000 1.152 442 W HN 0.294 nan 8.180 nan 0.000 0.489 443 Q N 0.960 120.876 119.800 0.195 0.000 2.077 443 Q HA -0.287 4.054 4.340 0.001 0.000 0.206 443 Q C 1.925 177.825 176.000 -0.166 0.000 0.989 443 Q CA 2.590 58.387 55.803 -0.011 0.000 0.853 443 Q CB -0.741 28.170 28.738 0.288 0.000 0.907 443 Q HN 0.547 nan 8.270 nan 0.000 0.418 444 E N -0.442 119.713 120.200 -0.074 0.000 2.085 444 E HA -0.176 4.174 4.350 0.001 0.000 0.194 444 E C 2.340 178.829 176.600 -0.185 0.000 0.994 444 E CA 1.419 57.757 56.400 -0.104 0.000 0.801 444 E CB -0.132 29.545 29.700 -0.039 0.000 0.743 444 E HN 0.447 nan 8.360 nan 0.000 0.453 445 C N 0.287 119.447 119.300 -0.234 0.000 2.413 445 C HA -0.154 4.306 4.460 0.001 0.000 0.276 445 C C 2.388 177.242 174.990 -0.227 0.000 1.236 445 C CA 0.453 59.370 59.018 -0.168 0.000 1.735 445 C CB -0.976 26.727 27.740 -0.062 0.000 2.031 445 C HN 0.416 nan 8.230 nan 0.000 0.474 446 F N 1.389 120.895 119.950 -0.740 0.000 2.075 446 F HA -0.094 4.434 4.527 0.001 0.000 0.297 446 F C 2.236 177.525 175.800 -0.852 0.000 1.113 446 F CA 1.621 58.906 58.000 -1.192 0.000 1.218 446 F CB -0.296 37.596 39.000 -1.847 0.000 0.984 446 F HN 0.042 nan 8.300 nan 0.000 0.472 447 I N -0.229 120.018 120.570 -0.539 0.000 2.208 447 I HA -0.297 3.873 4.170 0.001 0.000 0.245 447 I C 2.729 178.667 176.117 -0.298 0.000 1.097 447 I CA 1.796 62.863 61.300 -0.388 0.000 1.363 447 I CB -1.801 36.062 38.000 -0.228 0.000 1.051 447 I HN 0.276 nan 8.210 nan 0.000 0.413 448 S N 0.552 116.104 115.700 -0.247 0.000 2.368 448 S HA -0.184 4.287 4.470 0.001 0.000 0.224 448 S C 1.689 176.178 174.600 -0.185 0.000 1.029 448 S CA 1.529 59.627 58.200 -0.170 0.000 0.988 448 S CB -0.149 62.979 63.200 -0.120 0.000 0.838 448 S HN 0.349 nan 8.310 nan 0.000 0.462 449 D N 1.017 121.274 120.400 -0.239 0.000 2.117 449 D HA -0.062 4.579 4.640 0.001 0.000 0.197 449 D C 1.842 177.973 176.300 -0.282 0.000 0.987 449 D CA 0.794 54.657 54.000 -0.228 0.000 0.829 449 D CB -0.485 40.199 40.800 -0.194 0.000 0.961 449 D HN 0.348 nan 8.370 nan 0.000 0.460 450 L N 1.018 121.988 121.223 -0.422 0.000 2.056 450 L HA -0.079 4.262 4.340 0.001 0.000 0.207 450 L C 1.689 178.449 176.870 -0.183 0.000 1.078 450 L CA 1.713 56.342 54.840 -0.352 0.000 0.749 450 L CB -0.303 41.491 42.059 -0.443 0.000 0.901 450 L HN -0.159 nan 8.230 nan 0.000 0.433 451 K N -0.933 119.370 120.400 -0.162 0.000 2.515 451 K HA -0.101 4.220 4.320 0.001 0.000 0.196 451 K C 1.676 178.230 176.600 -0.077 0.000 1.038 451 K CA 0.714 56.943 56.287 -0.097 0.000 0.967 451 K CB -0.030 32.419 32.500 -0.085 0.000 0.780 451 K HN 0.457 nan 8.250 nan 0.000 0.483 452 Q N 0.183 119.929 119.800 -0.090 0.000 2.360 452 Q HA 0.111 4.452 4.340 0.001 0.000 0.202 452 Q C -0.378 175.591 176.000 -0.052 0.000 0.915 452 Q CA -0.020 55.744 55.803 -0.065 0.000 0.943 452 Q CB 0.586 29.283 28.738 -0.068 0.000 1.064 452 Q HN 0.139 nan 8.270 nan 0.000 0.511 453 I N 1.441 121.980 120.570 -0.052 0.000 2.365 453 I HA 0.117 4.288 4.170 0.001 0.000 0.291 453 I C 0.228 176.337 176.117 -0.014 0.000 1.004 453 I CA -0.673 60.611 61.300 -0.027 0.000 1.311 453 I CB 1.046 39.036 38.000 -0.017 0.000 1.401 453 I HN -0.169 nan 8.210 nan 0.000 0.491 454 V N 8.437 128.348 119.914 -0.005 0.000 2.488 454 V HA 0.414 4.535 4.120 0.001 0.000 0.277 454 V C -1.986 174.116 176.094 0.013 0.000 1.046 454 V CA -1.132 61.169 62.300 0.001 0.000 0.986 454 V CB 0.726 32.548 31.823 -0.001 0.000 0.989 454 V HN 0.651 nan 8.190 nan 0.000 0.475 455 P HA 0.217 nan 4.420 nan 0.000 0.271 455 P C -0.310 177.003 177.300 0.020 0.000 1.218 455 P CA -0.406 62.707 63.100 0.020 0.000 0.780 455 P CB 0.412 32.121 31.700 0.015 0.000 0.901 456 R N 1.128 121.645 120.500 0.027 0.000 2.698 456 R HA 0.281 4.622 4.340 0.001 0.000 0.266 456 R C -0.007 176.300 176.300 0.012 0.000 1.026 456 R CA -0.170 55.944 56.100 0.024 0.000 1.102 456 R CB -0.335 29.983 30.300 0.029 0.000 0.978 456 R HN 0.580 nan 8.270 nan 0.000 0.436 457 S N 0.000 115.706 115.700 0.010 0.000 2.498 457 S HA 0.000 4.471 4.470 0.001 0.000 0.327 457 S CA 0.000 58.202 58.200 0.004 0.000 1.107 457 S CB 0.000 63.202 63.200 0.004 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517