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 1xxx_1_C DATA FIRST_RESID 5 DATA SEQUENCE GFDVAARLGT LLTAMVTPFS GDGSLDTATA ARLANHLVDQ GCDGLVVSGT DATA SEQUENCE TGESPTTTDG EKIELLRAVL EAVGDRARVI AGAGTYDTAH SIRLAKACAA DATA SEQUENCE EGAHGLLVVT PYYSKPPQRG LQAHFTAVAD ATELPMLLYD IPGRSAVPIE DATA SEQUENCE PDTIRALASH PNIVGVKDAK ADLHSGAQIM ADTGLAYYSG DDALNLPWLA DATA SEQUENCE MGATGFISVI AHLAAGQLRE LLSAFGSGDI ATARKINIAV APLCNAMSRL DATA SEQUENCE GGVTLSKAGL RLQGIDVGDP RLPQVAATPE QIDALAADMR AASVLR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.945 174.900 0.076 0.000 0.946 5 G CA 0.000 45.122 45.100 0.036 0.000 0.502 6 F N 3.243 123.195 119.950 0.003 0.000 2.390 6 F HA 0.581 5.108 4.527 -0.000 0.000 0.361 6 F C -0.457 175.345 175.800 0.003 0.000 1.124 6 F CA -1.093 56.910 58.000 0.005 0.000 1.149 6 F CB 1.330 40.337 39.000 0.012 0.000 1.160 6 F HN 0.137 nan 8.300 nan 0.000 0.501 7 D N 6.074 126.200 120.400 -0.457 0.000 2.468 7 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 7 D C 1.083 177.153 176.300 -0.383 0.000 1.155 7 D CA 0.082 53.903 54.000 -0.299 0.000 0.924 7 D CB 0.924 41.579 40.800 -0.242 0.000 1.029 7 D HN 0.406 nan 8.370 nan 0.000 0.515 8 V N 3.718 123.578 119.914 -0.091 0.000 2.343 8 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 8 V C 2.508 178.630 176.094 0.046 0.000 1.051 8 V CA 2.052 64.415 62.300 0.106 0.000 1.036 8 V CB -0.689 31.305 31.823 0.285 0.000 0.654 8 V HN 0.614 nan 8.190 nan 0.000 0.451 9 A N 0.079 122.896 122.820 -0.006 0.000 1.902 9 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 9 A C 2.423 179.982 177.584 -0.041 0.000 1.181 9 A CA 2.193 54.226 52.037 -0.005 0.000 0.623 9 A CB -0.787 18.187 19.000 -0.042 0.000 0.818 9 A HN 0.572 nan 8.150 nan 0.000 0.443 10 A N -0.835 121.924 122.820 -0.103 0.000 1.898 10 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 10 A C 2.232 179.720 177.584 -0.160 0.000 1.181 10 A CA 1.304 53.262 52.037 -0.131 0.000 0.620 10 A CB -0.355 18.553 19.000 -0.154 0.000 0.819 10 A HN 0.386 nan 8.150 nan 0.000 0.442 11 R N -0.821 119.542 120.500 -0.228 0.000 2.153 11 R HA 0.177 4.517 4.340 -0.000 0.000 0.218 11 R C 1.536 177.801 176.300 -0.058 0.000 1.072 11 R CA 0.906 56.872 56.100 -0.224 0.000 0.990 11 R CB -0.320 29.679 30.300 -0.503 0.000 0.889 11 R HN 0.561 nan 8.270 nan 0.000 0.452 12 L N -1.696 119.532 121.223 0.009 0.000 2.685 12 L HA 0.301 4.641 4.340 -0.000 0.000 0.235 12 L C 0.764 177.631 176.870 -0.004 0.000 1.070 12 L CA 0.313 55.171 54.840 0.030 0.000 0.888 12 L CB 0.486 42.595 42.059 0.083 0.000 1.203 12 L HN 0.262 nan 8.230 nan 0.000 0.499 13 G N 0.531 109.359 108.800 0.046 0.000 2.462 13 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.685 13 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.685 13 G C 0.214 175.205 174.900 0.151 0.000 1.295 13 G CA -0.057 45.066 45.100 0.039 0.000 0.941 13 G HN 0.079 nan 8.290 nan 0.000 0.554 14 T N -2.943 111.649 114.554 0.063 0.000 3.028 14 T HA 0.524 4.873 4.350 -0.000 0.000 0.250 14 T C 0.611 175.286 174.700 -0.041 0.000 0.979 14 T CA 1.216 63.327 62.100 0.019 0.000 1.004 14 T CB 0.341 69.157 68.868 -0.087 0.000 1.120 14 T HN 1.594 nan 8.240 nan 0.000 0.482 15 L N 2.131 123.328 121.223 -0.044 0.000 2.345 15 L HA 0.739 5.079 4.340 -0.000 0.000 0.274 15 L C -1.840 175.022 176.870 -0.013 0.000 0.999 15 L CA -1.198 53.626 54.840 -0.026 0.000 0.849 15 L CB 1.017 43.056 42.059 -0.033 0.000 1.220 15 L HN 0.161 nan 8.230 nan 0.000 0.422 16 L N 3.580 124.799 121.223 -0.008 0.000 2.342 16 L HA 0.673 5.012 4.340 -0.000 0.000 0.271 16 L C 0.347 177.171 176.870 -0.075 0.000 1.008 16 L CA -0.255 54.543 54.840 -0.070 0.000 0.818 16 L CB 2.231 44.205 42.059 -0.141 0.000 1.296 16 L HN 0.466 nan 8.230 nan 0.000 0.427 17 T N 1.400 115.877 114.554 -0.128 0.000 2.806 17 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 17 T C 0.305 174.892 174.700 -0.189 0.000 0.966 17 T CA -0.479 61.491 62.100 -0.216 0.000 1.060 17 T CB 1.292 69.932 68.868 -0.380 0.000 0.927 17 T HN 0.667 nan 8.240 nan 0.000 0.485 18 A N 5.029 127.759 122.820 -0.149 0.000 2.906 18 A HA 0.333 4.653 4.320 -0.000 0.000 0.289 18 A C 0.486 178.080 177.584 0.017 0.000 1.675 18 A CA -0.319 51.677 52.037 -0.068 0.000 1.372 18 A CB -0.697 18.286 19.000 -0.027 0.000 1.091 18 A HN 0.906 nan 8.150 nan 0.000 0.579 19 M N 3.504 123.089 119.600 -0.024 0.000 2.228 19 M HA 0.261 4.740 4.480 -0.000 0.000 0.351 19 M C 0.492 176.901 176.300 0.182 0.000 1.233 19 M CA -0.255 55.097 55.300 0.087 0.000 1.129 19 M CB 0.641 33.243 32.600 0.002 0.000 1.604 19 M HN 0.602 nan 8.290 nan 0.000 0.457 20 V N 2.565 122.669 119.914 0.316 0.000 3.178 20 V HA 0.140 4.260 4.120 -0.000 0.000 0.306 20 V C 0.084 176.117 176.094 -0.102 0.000 1.107 20 V CA -0.259 62.033 62.300 -0.013 0.000 1.195 20 V CB 0.234 31.948 31.823 -0.181 0.000 0.993 20 V HN 0.855 nan 8.190 nan 0.000 0.493 21 T N 5.518 119.916 114.554 -0.260 0.000 2.781 21 T HA 0.442 4.792 4.350 -0.000 0.000 0.305 21 T C -2.519 171.740 174.700 -0.735 0.000 1.001 21 T CA -0.837 61.029 62.100 -0.391 0.000 0.950 21 T CB 1.073 69.726 68.868 -0.358 0.000 0.955 21 T HN 0.721 nan 8.240 nan 0.000 0.471 22 P HA 0.278 nan 4.420 nan 0.000 0.271 22 P C -0.824 176.217 177.300 -0.432 0.000 1.216 22 P CA -0.124 62.742 63.100 -0.390 0.000 0.771 22 P CB 0.301 31.905 31.700 -0.159 0.000 0.864 23 F N 0.208 120.153 119.950 -0.009 0.000 2.538 23 F HA 0.362 4.889 4.527 -0.000 0.000 0.325 23 F C 1.166 176.961 175.800 -0.009 0.000 1.066 23 F CA -0.848 57.147 58.000 -0.008 0.000 0.946 23 F CB 1.498 40.492 39.000 -0.011 0.000 1.199 23 F HN 0.174 nan 8.300 nan 0.000 0.473 24 S N 0.712 116.535 115.700 0.205 0.000 2.626 24 S HA 0.142 4.612 4.470 -0.000 0.000 0.257 24 S C 1.406 176.059 174.600 0.089 0.000 1.288 24 S CA -0.062 58.202 58.200 0.106 0.000 0.980 24 S CB 0.840 64.084 63.200 0.073 0.000 0.975 24 S HN 0.915 nan 8.310 nan 0.000 0.577 25 G N 1.403 110.233 108.800 0.050 0.000 2.446 25 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 25 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 25 G C 0.895 175.810 174.900 0.025 0.000 1.168 25 G CA 1.197 46.317 45.100 0.033 0.000 0.771 25 G HN 0.845 nan 8.290 nan 0.000 0.551 26 D N -0.132 120.280 120.400 0.020 0.000 2.378 26 D HA 0.173 4.813 4.640 -0.000 0.000 0.227 26 D C 1.823 178.115 176.300 -0.014 0.000 1.012 26 D CA 1.032 55.034 54.000 0.002 0.000 0.905 26 D CB -0.671 40.129 40.800 0.001 0.000 0.895 26 D HN 0.603 nan 8.370 nan 0.000 0.532 27 G N -0.039 108.765 108.800 0.008 0.000 2.205 27 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.261 27 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.261 27 G C 0.492 175.312 174.900 -0.134 0.000 0.980 27 G CA 0.683 45.748 45.100 -0.058 0.000 0.632 27 G HN 0.921 nan 8.290 nan 0.000 0.533 28 S N 0.094 115.779 115.700 -0.026 0.000 2.600 28 S HA 0.595 5.064 4.470 -0.000 0.000 0.265 28 S C 0.614 175.322 174.600 0.181 0.000 1.325 28 S CA -0.115 58.088 58.200 0.005 0.000 1.002 28 S CB 1.645 64.856 63.200 0.018 0.000 0.921 28 S HN 1.488 nan 8.310 nan 0.000 0.554 29 L N 1.542 122.891 121.223 0.210 0.000 2.578 29 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 29 L C -0.086 176.881 176.870 0.161 0.000 1.227 29 L CA 0.983 55.991 54.840 0.281 0.000 0.900 29 L CB -0.077 42.090 42.059 0.179 0.000 1.144 29 L HN 0.840 nan 8.230 nan 0.000 0.496 30 D N 2.485 122.960 120.400 0.124 0.000 2.432 30 D HA 0.171 4.810 4.640 -0.000 0.000 0.265 30 D C 0.997 177.310 176.300 0.023 0.000 1.160 30 D CA 0.309 54.345 54.000 0.060 0.000 0.911 30 D CB 0.904 41.731 40.800 0.046 0.000 1.052 30 D HN 0.736 nan 8.370 nan 0.000 0.508 31 T N -0.177 114.393 114.554 0.026 0.000 2.951 31 T HA 0.011 4.360 4.350 -0.000 0.000 0.268 31 T C 1.874 176.578 174.700 0.007 0.000 1.073 31 T CA 0.781 62.889 62.100 0.013 0.000 1.134 31 T CB 0.063 68.942 68.868 0.017 0.000 0.884 31 T HN 0.202 nan 8.240 nan 0.000 0.479 32 A N 1.723 124.548 122.820 0.009 0.000 1.930 32 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 32 A C 2.582 180.167 177.584 0.001 0.000 1.175 32 A CA 1.920 53.961 52.037 0.006 0.000 0.627 32 A CB -1.366 17.639 19.000 0.007 0.000 0.815 32 A HN 0.516 nan 8.150 nan 0.000 0.443 33 T N 0.135 114.687 114.554 -0.003 0.000 2.857 33 T HA 0.065 4.415 4.350 -0.000 0.000 0.266 33 T C 2.231 176.923 174.700 -0.015 0.000 1.048 33 T CA 1.267 63.359 62.100 -0.013 0.000 1.139 33 T CB -0.387 68.469 68.868 -0.020 0.000 0.874 33 T HN 0.577 nan 8.240 nan 0.000 0.455 34 A N 1.658 124.466 122.820 -0.019 0.000 1.908 34 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 34 A C 2.639 180.222 177.584 -0.001 0.000 1.181 34 A CA 2.000 54.026 52.037 -0.019 0.000 0.627 34 A CB -1.155 17.831 19.000 -0.024 0.000 0.818 34 A HN 0.512 nan 8.150 nan 0.000 0.445 35 A N -0.572 122.249 122.820 0.002 0.000 1.902 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 35 A C 2.297 179.892 177.584 0.018 0.000 1.181 35 A CA 1.778 53.820 52.037 0.008 0.000 0.623 35 A CB -0.525 18.479 19.000 0.007 0.000 0.818 35 A HN 0.547 nan 8.150 nan 0.000 0.443 36 R N -0.852 119.657 120.500 0.016 0.000 2.066 36 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 36 R C 2.103 178.434 176.300 0.051 0.000 1.131 36 R CA 1.705 57.820 56.100 0.024 0.000 0.955 36 R CB -0.466 29.837 30.300 0.005 0.000 0.851 36 R HN 0.440 nan 8.270 nan 0.000 0.432 37 L N 0.981 122.227 121.223 0.039 0.000 2.012 37 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 37 L C 2.307 179.237 176.870 0.100 0.000 1.073 37 L CA 2.228 57.115 54.840 0.078 0.000 0.748 37 L CB -0.817 41.274 42.059 0.054 0.000 0.891 37 L HN 0.245 nan 8.230 nan 0.000 0.431 38 A N -0.512 122.338 122.820 0.051 0.000 1.877 38 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 38 A C 2.160 179.764 177.584 0.033 0.000 1.186 38 A CA 1.886 53.940 52.037 0.028 0.000 0.620 38 A CB -0.854 18.152 19.000 0.010 0.000 0.822 38 A HN 0.622 nan 8.150 nan 0.000 0.443 39 N N -0.931 117.796 118.700 0.045 0.000 2.104 39 N HA -0.215 4.524 4.740 -0.000 0.000 0.190 39 N C 1.703 177.249 175.510 0.059 0.000 1.024 39 N CA 1.918 54.994 53.050 0.043 0.000 0.853 39 N CB -0.584 37.929 38.487 0.044 0.000 1.008 39 N HN 0.830 nan 8.380 nan 0.000 0.424 40 H N 0.937 120.007 119.070 -0.001 0.000 2.321 40 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 40 H C 2.201 177.528 175.328 -0.002 0.000 1.087 40 H CA 1.421 57.470 56.048 0.002 0.000 1.319 40 H CB -0.353 29.413 29.762 0.008 0.000 1.379 40 H HN 0.092 nan 8.280 nan 0.000 0.501 41 L N -0.510 120.672 121.223 -0.068 0.000 2.056 41 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 41 L C 2.560 179.352 176.870 -0.130 0.000 1.078 41 L CA 0.939 55.696 54.840 -0.138 0.000 0.749 41 L CB -0.332 41.695 42.059 -0.053 0.000 0.901 41 L HN 0.225 nan 8.230 nan 0.000 0.433 42 V N -0.302 119.566 119.914 -0.078 0.000 2.307 42 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 42 V C 2.098 178.148 176.094 -0.074 0.000 1.045 42 V CA 1.863 64.126 62.300 -0.061 0.000 1.024 42 V CB -0.519 31.285 31.823 -0.032 0.000 0.651 42 V HN 0.412 nan 8.190 nan 0.000 0.449 43 D N -0.376 119.975 120.400 -0.082 0.000 2.149 43 D HA -0.160 4.479 4.640 -0.000 0.000 0.198 43 D C 2.284 178.515 176.300 -0.114 0.000 0.990 43 D CA 0.996 54.949 54.000 -0.079 0.000 0.839 43 D CB -0.245 40.522 40.800 -0.055 0.000 0.948 43 D HN 0.368 nan 8.370 nan 0.000 0.460 44 Q N -0.866 118.813 119.800 -0.201 0.000 2.436 44 Q HA 0.086 4.426 4.340 -0.000 0.000 0.209 44 Q C 1.427 177.366 176.000 -0.102 0.000 0.965 44 Q CA 1.089 56.780 55.803 -0.186 0.000 0.910 44 Q CB 0.716 29.267 28.738 -0.311 0.000 0.980 44 Q HN 0.446 nan 8.270 nan 0.000 0.491 45 G N -0.881 107.868 108.800 -0.085 0.000 2.559 45 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.202 45 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.202 45 G C 0.121 174.992 174.900 -0.048 0.000 0.992 45 G CA -0.294 44.775 45.100 -0.053 0.000 0.764 45 G HN 0.257 nan 8.290 nan 0.000 0.525 46 C N 2.772 122.037 119.300 -0.058 0.000 2.642 46 C HA 0.441 4.900 4.460 -0.000 0.000 0.420 46 C C 1.337 176.298 174.990 -0.047 0.000 1.349 46 C CA 0.824 59.810 59.018 -0.052 0.000 1.821 46 C CB 0.615 28.316 27.740 -0.065 0.000 2.637 46 C HN 0.606 nan 8.230 nan 0.000 0.605 47 D N 0.626 121.000 120.400 -0.043 0.000 2.395 47 D HA 0.304 4.944 4.640 -0.000 0.000 0.213 47 D C 0.448 176.726 176.300 -0.037 0.000 1.110 47 D CA 0.068 54.044 54.000 -0.040 0.000 0.835 47 D CB 0.233 41.008 40.800 -0.041 0.000 0.965 47 D HN 0.701 nan 8.370 nan 0.000 0.505 48 G N -0.408 108.367 108.800 -0.042 0.000 2.677 48 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 48 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 48 G C -1.904 172.960 174.900 -0.060 0.000 1.435 48 G CA -0.917 44.156 45.100 -0.044 0.000 0.826 48 G HN 0.097 nan 8.290 nan 0.000 0.491 49 L N 0.241 121.430 121.223 -0.057 0.000 2.431 49 L HA 0.562 4.902 4.340 -0.000 0.000 0.266 49 L C -0.547 176.272 176.870 -0.085 0.000 0.978 49 L CA -1.172 53.623 54.840 -0.076 0.000 0.822 49 L CB 2.570 44.595 42.059 -0.056 0.000 1.310 49 L HN 0.312 nan 8.230 nan 0.000 0.409 50 V N 3.222 123.072 119.914 -0.106 0.000 2.383 50 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 50 V C 0.028 176.083 176.094 -0.066 0.000 1.036 50 V CA -0.640 61.598 62.300 -0.102 0.000 0.889 50 V CB 1.694 33.432 31.823 -0.141 0.000 0.985 50 V HN 0.493 nan 8.190 nan 0.000 0.459 51 V N 2.107 121.991 119.914 -0.051 0.000 2.547 51 V HA 0.701 4.821 4.120 -0.000 0.000 0.299 51 V C 0.453 176.535 176.094 -0.019 0.000 1.040 51 V CA -0.433 61.847 62.300 -0.032 0.000 0.913 51 V CB 1.302 33.106 31.823 -0.032 0.000 0.992 51 V HN 0.979 nan 8.190 nan 0.000 0.449 52 S N 1.478 117.174 115.700 -0.006 0.000 3.641 52 S HA -0.127 4.343 4.470 -0.000 0.000 0.346 52 S C 0.739 175.350 174.600 0.018 0.000 1.074 52 S CA 0.733 58.940 58.200 0.012 0.000 1.026 52 S CB -1.841 61.370 63.200 0.017 0.000 0.908 52 S HN 1.864 nan 8.310 nan 0.000 0.479 53 G N 1.033 109.842 108.800 0.015 0.000 2.543 53 G HA2 0.506 4.466 3.960 -0.000 0.000 0.267 53 G HA3 0.506 4.466 3.960 -0.000 0.000 0.267 53 G C 0.922 175.853 174.900 0.051 0.000 1.406 53 G CA 0.212 45.334 45.100 0.038 0.000 1.048 53 G HN 0.364 nan 8.290 nan 0.000 0.548 54 T N 0.154 114.759 114.554 0.084 0.000 2.684 54 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 54 T C 2.509 177.232 174.700 0.040 0.000 1.036 54 T CA 2.098 64.231 62.100 0.056 0.000 1.148 54 T CB -0.521 68.406 68.868 0.098 0.000 0.863 54 T HN 0.410 nan 8.240 nan 0.000 0.436 55 T N 1.091 115.679 114.554 0.056 0.000 2.951 55 T HA 0.066 4.416 4.350 -0.000 0.000 0.268 55 T C 2.059 176.774 174.700 0.024 0.000 1.073 55 T CA 0.963 63.092 62.100 0.048 0.000 1.134 55 T CB -0.482 68.444 68.868 0.096 0.000 0.884 55 T HN 0.524 nan 8.240 nan 0.000 0.479 56 G N 0.821 109.636 108.800 0.025 0.000 3.061 56 G HA2 0.081 4.041 3.960 -0.000 0.000 0.208 56 G HA3 0.081 4.041 3.960 -0.000 0.000 0.208 56 G C 0.149 175.056 174.900 0.011 0.000 1.175 56 G CA -0.202 44.895 45.100 -0.004 0.000 0.812 56 G HN 0.583 nan 8.290 nan 0.000 0.523 57 E N -0.247 119.971 120.200 0.031 0.000 2.389 57 E HA -0.274 4.075 4.350 -0.000 0.000 0.243 57 E C 1.833 178.481 176.600 0.081 0.000 1.154 57 E CA 0.232 56.675 56.400 0.072 0.000 0.723 57 E CB -1.532 28.267 29.700 0.164 0.000 1.261 57 E HN 0.655 nan 8.360 nan 0.000 0.390 58 S N -1.333 114.394 115.700 0.044 0.000 2.402 58 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 58 S C -0.745 173.869 174.600 0.024 0.000 1.030 58 S CA 1.168 59.393 58.200 0.041 0.000 1.003 58 S CB -0.668 62.550 63.200 0.030 0.000 0.813 58 S HN 0.212 nan 8.310 nan 0.000 0.477 59 P HA -0.010 nan 4.420 nan 0.000 0.218 59 P C 1.408 178.704 177.300 -0.007 0.000 1.149 59 P CA 1.689 64.757 63.100 -0.052 0.000 0.817 59 P CB -0.323 31.307 31.700 -0.117 0.000 0.785 60 T N -6.193 108.374 114.554 0.022 0.000 3.044 60 T HA 0.135 4.485 4.350 -0.000 0.000 0.260 60 T C 0.614 175.325 174.700 0.018 0.000 1.019 60 T CA -0.183 61.921 62.100 0.008 0.000 0.921 60 T CB -0.826 68.039 68.868 -0.005 0.000 1.053 60 T HN 0.077 nan 8.240 nan 0.000 0.533 61 T N 1.294 115.894 114.554 0.076 0.000 2.929 61 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 61 T C 0.340 175.084 174.700 0.074 0.000 1.014 61 T CA -0.550 61.605 62.100 0.092 0.000 1.051 61 T CB 1.474 70.440 68.868 0.164 0.000 1.028 61 T HN 0.327 nan 8.240 nan 0.000 0.485 62 T N -0.195 114.396 114.554 0.061 0.000 2.849 62 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 62 T C 0.663 175.414 174.700 0.086 0.000 1.004 62 T CA -0.605 61.533 62.100 0.063 0.000 1.021 62 T CB 0.454 69.344 68.868 0.037 0.000 1.013 62 T HN 0.511 nan 8.240 nan 0.000 0.527 63 D N 1.696 122.160 120.400 0.106 0.000 2.116 63 D HA -0.071 4.569 4.640 -0.000 0.000 0.193 63 D C 2.316 178.658 176.300 0.071 0.000 0.998 63 D CA 1.934 56.001 54.000 0.112 0.000 0.836 63 D CB -0.985 39.895 40.800 0.133 0.000 0.951 63 D HN 0.827 nan 8.370 nan 0.000 0.449 64 G N 0.514 109.347 108.800 0.055 0.000 2.440 64 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.218 64 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.218 64 G C 1.565 176.492 174.900 0.045 0.000 1.154 64 G CA 0.741 45.867 45.100 0.042 0.000 0.767 64 G HN 0.311 nan 8.290 nan 0.000 0.552 65 E N 0.196 120.430 120.200 0.057 0.000 2.072 65 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 65 E C 2.554 179.194 176.600 0.067 0.000 0.985 65 E CA 0.736 57.179 56.400 0.071 0.000 0.801 65 E CB -0.039 29.721 29.700 0.100 0.000 0.750 65 E HN 0.351 nan 8.360 nan 0.000 0.452 66 K N 0.437 120.876 120.400 0.065 0.000 2.063 66 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 66 K C 2.043 178.660 176.600 0.029 0.000 1.048 66 K CA 1.000 57.316 56.287 0.048 0.000 0.928 66 K CB -0.034 32.495 32.500 0.048 0.000 0.713 66 K HN 0.101 nan 8.250 nan 0.000 0.442 67 I N 1.742 122.331 120.570 0.030 0.000 2.252 67 I HA -0.193 3.976 4.170 -0.000 0.000 0.245 67 I C 2.022 178.147 176.117 0.013 0.000 1.102 67 I CA 1.492 62.803 61.300 0.017 0.000 1.385 67 I CB -1.071 36.941 38.000 0.020 0.000 1.064 67 I HN 0.227 nan 8.210 nan 0.000 0.414 68 E N 0.622 120.835 120.200 0.022 0.000 2.058 68 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 68 E C 2.194 178.803 176.600 0.015 0.000 0.997 68 E CA 1.236 57.648 56.400 0.020 0.000 0.801 68 E CB -0.321 29.396 29.700 0.030 0.000 0.746 68 E HN 0.258 nan 8.360 nan 0.000 0.450 69 L N 1.034 122.269 121.223 0.019 0.000 2.012 69 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 69 L C 2.259 179.124 176.870 -0.008 0.000 1.073 69 L CA 1.382 56.227 54.840 0.008 0.000 0.748 69 L CB -0.458 41.607 42.059 0.010 0.000 0.891 69 L HN 0.143 nan 8.230 nan 0.000 0.431 70 L N -0.195 121.021 121.223 -0.012 0.000 2.017 70 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 70 L C 2.743 179.592 176.870 -0.036 0.000 1.073 70 L CA 2.044 56.866 54.840 -0.031 0.000 0.745 70 L CB -0.810 41.229 42.059 -0.033 0.000 0.894 70 L HN 0.381 nan 8.230 nan 0.000 0.432 71 R N -0.471 120.015 120.500 -0.023 0.000 2.096 71 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 71 R C 2.115 178.404 176.300 -0.017 0.000 1.139 71 R CA 1.740 57.827 56.100 -0.021 0.000 0.952 71 R CB -0.472 29.823 30.300 -0.009 0.000 0.854 71 R HN 0.530 nan 8.270 nan 0.000 0.436 72 A N 0.007 122.821 122.820 -0.010 0.000 1.898 72 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 72 A C 2.259 179.837 177.584 -0.009 0.000 1.181 72 A CA 1.410 53.444 52.037 -0.005 0.000 0.620 72 A CB -0.354 18.646 19.000 0.000 0.000 0.819 72 A HN 0.243 nan 8.150 nan 0.000 0.442 73 V N -0.007 119.897 119.914 -0.015 0.000 2.379 73 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 73 V C 2.542 178.624 176.094 -0.020 0.000 1.044 73 V CA 1.714 64.004 62.300 -0.017 0.000 1.036 73 V CB -0.707 31.103 31.823 -0.022 0.000 0.664 73 V HN 0.556 nan 8.190 nan 0.000 0.453 74 L N 0.026 121.225 121.223 -0.040 0.000 2.042 74 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 74 L C 2.667 179.528 176.870 -0.014 0.000 1.076 74 L CA 2.011 56.821 54.840 -0.050 0.000 0.749 74 L CB -0.499 41.503 42.059 -0.095 0.000 0.893 74 L HN 0.392 nan 8.230 nan 0.000 0.432 75 E N 0.272 120.466 120.200 -0.011 0.000 2.110 75 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 75 E C 2.013 178.616 176.600 0.006 0.000 0.988 75 E CA 1.519 57.919 56.400 -0.000 0.000 0.804 75 E CB -0.049 29.651 29.700 -0.000 0.000 0.745 75 E HN 0.395 nan 8.360 nan 0.000 0.458 76 A N -0.149 122.674 122.820 0.005 0.000 1.897 76 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 76 A C 2.080 179.672 177.584 0.013 0.000 1.181 76 A CA 1.891 53.934 52.037 0.009 0.000 0.620 76 A CB -0.102 18.904 19.000 0.008 0.000 0.821 76 A HN 0.503 nan 8.150 nan 0.000 0.443 77 V N -4.611 115.313 119.914 0.017 0.000 3.392 77 V HA 0.404 4.524 4.120 -0.000 0.000 0.294 77 V C 1.738 177.860 176.094 0.047 0.000 1.561 77 V CA 0.705 63.019 62.300 0.023 0.000 1.056 77 V CB -0.469 31.363 31.823 0.015 0.000 0.882 77 V HN 0.344 nan 8.190 nan 0.000 0.440 78 G N 0.956 109.793 108.800 0.062 0.000 2.475 78 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 78 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 78 G C 0.966 175.958 174.900 0.153 0.000 1.125 78 G CA 1.417 46.605 45.100 0.147 0.000 0.755 78 G HN 0.552 nan 8.290 nan 0.000 0.565 79 D N -0.107 120.335 120.400 0.069 0.000 2.355 79 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 79 D C 2.260 178.563 176.300 0.005 0.000 1.004 79 D CA 0.519 54.539 54.000 0.033 0.000 0.880 79 D CB 0.111 40.923 40.800 0.021 0.000 0.911 79 D HN 0.647 nan 8.370 nan 0.000 0.528 80 R N -0.828 119.677 120.500 0.008 0.000 2.549 80 R HA 0.612 4.952 4.340 -0.000 0.000 0.361 80 R C 0.018 176.308 176.300 -0.017 0.000 0.969 80 R CA -0.340 55.753 56.100 -0.012 0.000 1.158 80 R CB 0.875 31.169 30.300 -0.010 0.000 1.456 80 R HN -0.052 nan 8.270 nan 0.000 0.540 81 A N 1.187 124.008 122.820 0.001 0.000 2.609 81 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 81 A C -1.330 176.278 177.584 0.040 0.000 1.096 81 A CA -1.074 50.963 52.037 -0.001 0.000 0.684 81 A CB 1.339 20.341 19.000 0.004 0.000 1.282 81 A HN 0.090 nan 8.150 nan 0.000 0.412 82 R N 0.506 121.021 120.500 0.025 0.000 2.254 82 R HA 0.508 4.848 4.340 -0.000 0.000 0.318 82 R C -0.978 175.447 176.300 0.208 0.000 1.031 82 R CA -0.542 55.629 56.100 0.117 0.000 0.905 82 R CB 0.794 31.087 30.300 -0.011 0.000 1.050 82 R HN 0.404 nan 8.270 nan 0.000 0.456 83 V N 5.440 125.579 119.914 0.376 0.000 2.334 83 V HA 0.298 4.418 4.120 -0.000 0.000 0.281 83 V C 0.035 176.124 176.094 -0.009 0.000 1.016 83 V CA -0.787 61.541 62.300 0.046 0.000 0.832 83 V CB 1.404 33.184 31.823 -0.072 0.000 0.999 83 V HN 0.441 nan 8.190 nan 0.000 0.439 84 I N 4.306 124.859 120.570 -0.029 0.000 2.336 84 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 84 I C 0.581 176.663 176.117 -0.058 0.000 0.991 84 I CA -0.958 60.314 61.300 -0.047 0.000 1.227 84 I CB 1.369 39.314 38.000 -0.093 0.000 1.366 84 I HN 0.644 nan 8.210 nan 0.000 0.466 85 A N 4.965 127.756 122.820 -0.048 0.000 2.290 85 A HA 0.711 5.031 4.320 -0.000 0.000 0.310 85 A C 0.558 178.125 177.584 -0.028 0.000 1.202 85 A CA -0.489 51.524 52.037 -0.040 0.000 0.837 85 A CB 0.526 19.503 19.000 -0.037 0.000 1.139 85 A HN 0.852 nan 8.150 nan 0.000 0.509 86 G N 0.703 109.492 108.800 -0.019 0.000 2.334 86 G HA2 0.499 4.459 3.960 -0.000 0.000 0.261 86 G HA3 0.499 4.459 3.960 -0.000 0.000 0.261 86 G C 0.534 175.438 174.900 0.006 0.000 1.257 86 G CA 0.458 45.561 45.100 0.006 0.000 0.935 86 G HN 1.566 nan 8.290 nan 0.000 0.480 87 A N 2.271 125.100 122.820 0.014 0.000 2.600 87 A HA 0.663 4.983 4.320 -0.000 0.000 0.252 87 A C 0.978 178.554 177.584 -0.013 0.000 1.200 87 A CA 0.525 52.553 52.037 -0.015 0.000 0.981 87 A CB 0.421 19.409 19.000 -0.020 0.000 1.207 87 A HN 1.139 nan 8.150 nan 0.000 0.577 88 G N -0.312 108.518 108.800 0.050 0.000 2.432 88 G HA2 0.561 4.521 3.960 -0.000 0.000 0.331 88 G HA3 0.561 4.521 3.960 -0.000 0.000 0.331 88 G C -0.140 174.798 174.900 0.063 0.000 1.170 88 G CA 0.286 45.428 45.100 0.069 0.000 0.943 88 G HN 0.580 nan 8.290 nan 0.000 0.483 89 T N -2.351 112.201 114.554 -0.004 0.000 2.645 89 T HA 0.389 4.738 4.350 -0.000 0.000 0.273 89 T C 0.716 175.209 174.700 -0.345 0.000 0.960 89 T CA -0.614 61.422 62.100 -0.105 0.000 1.051 89 T CB 0.834 69.712 68.868 0.016 0.000 1.366 89 T HN 0.830 nan 8.240 nan 0.000 0.536 90 Y N -0.415 119.463 120.300 -0.704 0.000 2.470 90 Y HA 0.445 4.994 4.550 -0.000 0.000 0.302 90 Y C 0.044 175.785 175.900 -0.266 0.000 1.194 90 Y CA -1.027 56.693 58.100 -0.633 0.000 1.271 90 Y CB 0.116 38.188 38.460 -0.647 0.000 1.092 90 Y HN 0.392 nan 8.280 nan 0.000 0.513 91 D N 1.132 121.657 120.400 0.209 0.000 2.505 91 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 91 D C 0.498 176.909 176.300 0.185 0.000 1.164 91 D CA -0.349 53.746 54.000 0.159 0.000 0.870 91 D CB 2.164 43.123 40.800 0.265 0.000 1.160 91 D HN 0.101 nan 8.370 nan 0.000 0.549 92 T N 2.085 116.740 114.554 0.168 0.000 2.708 92 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 92 T C 1.869 176.605 174.700 0.059 0.000 1.037 92 T CA 1.658 63.853 62.100 0.160 0.000 1.146 92 T CB -0.042 68.906 68.868 0.133 0.000 0.865 92 T HN 0.552 nan 8.240 nan 0.000 0.435 93 A N 1.039 123.902 122.820 0.071 0.000 1.883 93 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 93 A C 2.093 179.752 177.584 0.125 0.000 1.186 93 A CA 2.116 54.192 52.037 0.065 0.000 0.624 93 A CB -1.098 17.933 19.000 0.050 0.000 0.822 93 A HN 0.772 nan 8.150 nan 0.000 0.444 94 H N -0.541 118.551 119.070 0.037 0.000 2.353 94 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 94 H C 2.296 177.649 175.328 0.042 0.000 1.090 94 H CA 1.229 57.306 56.048 0.048 0.000 1.327 94 H CB 0.190 30.000 29.762 0.080 0.000 1.383 94 H HN 0.488 nan 8.280 nan 0.000 0.508 95 S N 0.579 116.282 115.700 0.005 0.000 2.370 95 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 95 S C 2.201 176.760 174.600 -0.068 0.000 1.033 95 S CA 1.370 59.516 58.200 -0.090 0.000 1.011 95 S CB -0.171 62.998 63.200 -0.051 0.000 0.852 95 S HN 0.369 nan 8.310 nan 0.000 0.457 96 I N 1.269 121.813 120.570 -0.043 0.000 2.179 96 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 96 I C 2.685 178.803 176.117 0.002 0.000 1.088 96 I CA 1.170 62.449 61.300 -0.035 0.000 1.357 96 I CB -0.360 37.621 38.000 -0.031 0.000 1.051 96 I HN 0.189 nan 8.210 nan 0.000 0.409 97 R N 0.273 120.799 120.500 0.043 0.000 2.096 97 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 97 R C 2.304 178.635 176.300 0.052 0.000 1.139 97 R CA 1.521 57.661 56.100 0.066 0.000 0.952 97 R CB -0.702 29.676 30.300 0.131 0.000 0.854 97 R HN 0.248 nan 8.270 nan 0.000 0.436 98 L N 0.715 121.959 121.223 0.036 0.000 2.056 98 L HA -0.056 4.283 4.340 -0.000 0.000 0.207 98 L C 2.326 179.189 176.870 -0.012 0.000 1.078 98 L CA 1.869 56.709 54.840 0.000 0.000 0.749 98 L CB -0.757 41.246 42.059 -0.093 0.000 0.901 98 L HN 0.142 nan 8.230 nan 0.000 0.433 99 A N -0.489 122.316 122.820 -0.025 0.000 1.883 99 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 99 A C 2.342 179.920 177.584 -0.011 0.000 1.186 99 A CA 2.184 54.208 52.037 -0.023 0.000 0.624 99 A CB -0.556 18.422 19.000 -0.036 0.000 0.822 99 A HN 0.499 nan 8.150 nan 0.000 0.444 100 K N -0.512 119.886 120.400 -0.003 0.000 2.057 100 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 100 K C 2.304 178.907 176.600 0.005 0.000 1.049 100 K CA 1.067 57.356 56.287 0.003 0.000 0.931 100 K CB -0.323 32.182 32.500 0.008 0.000 0.714 100 K HN 0.450 nan 8.250 nan 0.000 0.440 101 A N 1.004 123.831 122.820 0.010 0.000 1.933 101 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 101 A C 2.379 179.963 177.584 0.001 0.000 1.175 101 A CA 1.387 53.431 52.037 0.011 0.000 0.628 101 A CB -0.888 18.127 19.000 0.024 0.000 0.814 101 A HN 0.401 nan 8.150 nan 0.000 0.444 102 C N -1.102 118.195 119.300 -0.005 0.000 2.446 102 C HA 0.101 4.560 4.460 -0.000 0.000 0.277 102 C C 3.304 178.281 174.990 -0.022 0.000 1.275 102 C CA 0.668 59.676 59.018 -0.017 0.000 1.727 102 C CB -1.293 26.434 27.740 -0.021 0.000 2.010 102 C HN 0.708 nan 8.230 nan 0.000 0.486 103 A N 0.644 123.457 122.820 -0.012 0.000 1.902 103 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 103 A C 2.362 179.943 177.584 -0.006 0.000 1.181 103 A CA 2.010 54.043 52.037 -0.006 0.000 0.623 103 A CB -0.881 18.121 19.000 0.004 0.000 0.818 103 A HN 0.567 nan 8.150 nan 0.000 0.443 104 A N -0.623 122.195 122.820 -0.003 0.000 1.972 104 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 104 A C 1.866 179.446 177.584 -0.007 0.000 1.169 104 A CA 1.676 53.712 52.037 -0.001 0.000 0.635 104 A CB -0.348 18.654 19.000 0.003 0.000 0.810 104 A HN 0.409 nan 8.150 nan 0.000 0.446 105 E N -1.322 118.868 120.200 -0.016 0.000 2.274 105 E HA 0.071 4.420 4.350 -0.000 0.000 0.194 105 E C 1.345 177.918 176.600 -0.045 0.000 0.996 105 E CA 0.892 57.276 56.400 -0.027 0.000 0.840 105 E CB -0.229 29.452 29.700 -0.031 0.000 0.772 105 E HN 0.849 nan 8.360 nan 0.000 0.491 106 G N 0.317 109.086 108.800 -0.051 0.000 2.143 106 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.175 106 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.175 106 G C 0.441 175.234 174.900 -0.178 0.000 1.004 106 G CA 0.067 45.122 45.100 -0.076 0.000 0.671 106 G HN 0.491 nan 8.290 nan 0.000 0.512 107 A N -0.400 122.331 122.820 -0.150 0.000 2.555 107 A HA 0.486 4.806 4.320 -0.000 0.000 0.233 107 A C 0.914 178.408 177.584 -0.149 0.000 1.060 107 A CA 1.296 53.216 52.037 -0.194 0.000 0.759 107 A CB 0.038 18.984 19.000 -0.091 0.000 0.995 107 A HN 0.687 nan 8.150 nan 0.000 0.506 108 H N 0.618 119.687 119.070 -0.002 0.000 2.551 108 H HA 0.364 4.920 4.556 -0.000 0.000 0.266 108 H C 1.077 176.421 175.328 0.027 0.000 0.964 108 H CA 0.522 56.577 56.048 0.011 0.000 1.180 108 H CB 0.454 30.215 29.762 -0.000 0.000 1.408 108 H HN 0.910 nan 8.280 nan 0.000 0.563 109 G N -0.302 108.555 108.800 0.095 0.000 2.368 109 G HA2 0.435 4.395 3.960 -0.000 0.000 0.293 109 G HA3 0.435 4.395 3.960 -0.000 0.000 0.293 109 G C -2.036 172.866 174.900 0.003 0.000 1.467 109 G CA -0.931 44.204 45.100 0.058 0.000 0.804 109 G HN 0.022 nan 8.290 nan 0.000 0.535 110 L N -0.210 121.004 121.223 -0.015 0.000 2.370 110 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 110 L C -1.048 175.800 176.870 -0.037 0.000 1.002 110 L CA -1.048 53.777 54.840 -0.025 0.000 0.818 110 L CB 2.302 44.350 42.059 -0.017 0.000 1.325 110 L HN 0.514 nan 8.230 nan 0.000 0.418 111 L N 3.051 124.256 121.223 -0.030 0.000 2.333 111 L HA 0.690 5.030 4.340 -0.000 0.000 0.280 111 L C -1.086 175.824 176.870 0.067 0.000 1.004 111 L CA -0.283 54.541 54.840 -0.026 0.000 0.820 111 L CB 1.833 43.837 42.059 -0.092 0.000 1.247 111 L HN 0.293 nan 8.230 nan 0.000 0.416 112 V N 6.057 126.056 119.914 0.142 0.000 2.409 112 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 112 V C -0.114 176.241 176.094 0.436 0.000 1.017 112 V CA -0.747 61.714 62.300 0.269 0.000 0.841 112 V CB 1.559 33.568 31.823 0.310 0.000 1.003 112 V HN 0.593 nan 8.190 nan 0.000 0.426 113 V N 4.629 124.774 119.914 0.385 0.000 2.732 113 V HA 0.308 4.428 4.120 -0.000 0.000 0.297 113 V C 0.948 177.239 176.094 0.329 0.000 1.060 113 V CA 0.254 62.772 62.300 0.363 0.000 1.038 113 V CB 1.930 33.916 31.823 0.272 0.000 1.003 113 V HN 1.004 nan 8.190 nan 0.000 0.481 114 T N 8.884 123.639 114.554 0.334 0.000 2.800 114 T HA 0.055 4.404 4.350 -0.000 0.000 0.283 114 T C -2.448 172.199 174.700 -0.088 0.000 0.999 114 T CA -0.093 62.121 62.100 0.189 0.000 1.176 114 T CB 0.154 69.128 68.868 0.176 0.000 0.973 114 T HN 0.622 nan 8.240 nan 0.000 0.519 115 P HA 0.003 nan 4.420 nan 0.000 0.259 115 P C -0.608 176.549 177.300 -0.238 0.000 1.163 115 P CA 0.271 63.068 63.100 -0.507 0.000 0.760 115 P CB -0.020 31.314 31.700 -0.610 0.000 0.762 116 Y N 2.607 122.927 120.300 0.034 0.000 2.458 116 Y HA 0.406 4.955 4.550 -0.000 0.000 0.322 116 Y C 1.583 177.654 175.900 0.286 0.000 1.259 116 Y CA -1.127 57.025 58.100 0.085 0.000 1.302 116 Y CB -0.016 38.449 38.460 0.008 0.000 1.314 116 Y HN 0.520 nan 8.280 nan 0.000 0.509 117 Y N -0.065 120.397 120.300 0.271 0.000 2.749 117 Y HA -0.437 4.112 4.550 -0.000 0.000 0.482 117 Y C 1.896 177.871 175.900 0.124 0.000 1.210 117 Y CA 3.098 61.337 58.100 0.232 0.000 2.729 117 Y CB -1.918 36.777 38.460 0.392 0.000 0.974 117 Y HN 0.778 nan 8.280 nan 0.000 0.548 118 S N 1.005 116.663 115.700 -0.070 0.000 2.527 118 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 118 S C 0.715 175.210 174.600 -0.175 0.000 0.985 118 S CA 0.643 58.694 58.200 -0.249 0.000 0.921 118 S CB -0.263 62.839 63.200 -0.163 0.000 0.772 118 S HN 0.531 nan 8.310 nan 0.000 0.529 119 K N 1.521 121.858 120.400 -0.104 0.000 3.653 119 K HA -0.095 4.225 4.320 -0.000 0.000 0.275 119 K C -2.585 173.966 176.600 -0.081 0.000 0.962 119 K CA 0.430 56.671 56.287 -0.077 0.000 0.773 119 K CB -1.725 30.730 32.500 -0.075 0.000 1.463 119 K HN 0.484 nan 8.250 nan 0.000 0.450 120 P HA 0.135 nan 4.420 nan 0.000 0.272 120 P C -2.199 175.071 177.300 -0.049 0.000 1.230 120 P CA -1.013 62.036 63.100 -0.084 0.000 0.788 120 P CB 0.069 31.698 31.700 -0.118 0.000 0.949 121 P HA 0.109 nan 4.420 nan 0.000 0.274 121 P C 0.931 178.234 177.300 0.006 0.000 1.256 121 P CA -0.165 62.929 63.100 -0.011 0.000 0.795 121 P CB 0.683 32.378 31.700 -0.009 0.000 1.038 122 Q N 1.008 120.823 119.800 0.025 0.000 2.112 122 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 122 Q C 2.075 178.109 176.000 0.057 0.000 0.987 122 Q CA 1.874 57.707 55.803 0.051 0.000 0.858 122 Q CB -0.548 28.223 28.738 0.055 0.000 0.905 122 Q HN 0.606 nan 8.270 nan 0.000 0.420 123 R N -0.324 120.200 120.500 0.040 0.000 2.152 123 R HA -0.037 4.302 4.340 -0.000 0.000 0.232 123 R C 2.074 178.396 176.300 0.037 0.000 1.117 123 R CA 1.441 57.566 56.100 0.042 0.000 0.981 123 R CB -0.644 29.673 30.300 0.029 0.000 0.870 123 R HN 0.184 nan 8.270 nan 0.000 0.451 124 G N 1.816 110.625 108.800 0.016 0.000 2.408 124 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 124 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 124 G C 1.568 176.465 174.900 -0.006 0.000 1.156 124 G CA 0.291 45.389 45.100 -0.004 0.000 0.793 124 G HN 0.154 nan 8.290 nan 0.000 0.535 125 L N -0.078 121.143 121.223 -0.004 0.000 2.046 125 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 125 L C 2.964 179.929 176.870 0.158 0.000 1.077 125 L CA 1.644 56.477 54.840 -0.011 0.000 0.747 125 L CB -0.464 41.666 42.059 0.118 0.000 0.896 125 L HN 0.307 nan 8.230 nan 0.000 0.432 126 Q N -0.059 119.852 119.800 0.185 0.000 2.046 126 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 126 Q C 2.303 178.399 176.000 0.160 0.000 0.975 126 Q CA 1.728 57.660 55.803 0.214 0.000 0.836 126 Q CB -0.067 28.754 28.738 0.139 0.000 0.896 126 Q HN 0.504 nan 8.270 nan 0.000 0.428 127 A N -0.214 122.666 122.820 0.099 0.000 1.933 127 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 127 A C 1.748 179.363 177.584 0.051 0.000 1.175 127 A CA 1.808 53.885 52.037 0.067 0.000 0.628 127 A CB -0.934 18.092 19.000 0.043 0.000 0.814 127 A HN 0.690 nan 8.150 nan 0.000 0.444 128 H N -1.531 117.492 119.070 -0.079 0.000 2.293 128 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 128 H C 1.635 176.878 175.328 -0.141 0.000 1.082 128 H CA 2.340 58.284 56.048 -0.173 0.000 1.308 128 H CB -0.358 29.201 29.762 -0.340 0.000 1.375 128 H HN 0.395 nan 8.280 nan 0.000 0.495 129 F N 0.662 120.616 119.950 0.006 0.000 2.171 129 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 129 F C 2.914 178.606 175.800 -0.180 0.000 1.090 129 F CA 1.749 59.694 58.000 -0.091 0.000 1.293 129 F CB -0.990 38.014 39.000 0.005 0.000 1.013 129 F HN 0.419 nan 8.300 nan 0.000 0.486 130 T N -2.136 112.460 114.554 0.069 0.000 2.821 130 T HA -0.066 4.283 4.350 -0.000 0.000 0.267 130 T C 2.223 176.889 174.700 -0.057 0.000 1.046 130 T CA 0.897 62.986 62.100 -0.018 0.000 1.139 130 T CB -0.923 68.010 68.868 0.108 0.000 0.871 130 T HN 0.177 nan 8.240 nan 0.000 0.454 131 A N 1.481 124.265 122.820 -0.060 0.000 1.883 131 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 131 A C 2.647 180.158 177.584 -0.122 0.000 1.186 131 A CA 1.809 53.800 52.037 -0.077 0.000 0.624 131 A CB -1.220 17.726 19.000 -0.089 0.000 0.822 131 A HN 0.409 nan 8.150 nan 0.000 0.444 132 V N -0.130 119.659 119.914 -0.208 0.000 2.295 132 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 132 V C 3.035 179.044 176.094 -0.143 0.000 1.049 132 V CA 1.948 64.137 62.300 -0.186 0.000 1.024 132 V CB -1.343 30.334 31.823 -0.243 0.000 0.648 132 V HN 0.616 nan 8.190 nan 0.000 0.447 133 A N -0.315 122.377 122.820 -0.214 0.000 1.972 133 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 133 A C 1.907 179.384 177.584 -0.179 0.000 1.169 133 A CA 1.930 53.753 52.037 -0.356 0.000 0.635 133 A CB -0.522 17.931 19.000 -0.912 0.000 0.810 133 A HN 0.539 nan 8.150 nan 0.000 0.446 134 D N -0.383 119.986 120.400 -0.052 0.000 2.347 134 D HA 0.143 4.783 4.640 -0.000 0.000 0.215 134 D C 1.953 178.273 176.300 0.033 0.000 0.976 134 D CA 0.980 55.034 54.000 0.090 0.000 0.884 134 D CB -0.046 40.813 40.800 0.098 0.000 0.915 134 D HN 0.449 nan 8.370 nan 0.000 0.526 135 A N 0.163 122.976 122.820 -0.010 0.000 2.016 135 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 135 A C 1.409 178.994 177.584 0.002 0.000 1.162 135 A CA 1.276 53.308 52.037 -0.009 0.000 0.662 135 A CB -0.050 18.933 19.000 -0.029 0.000 0.812 135 A HN 0.326 nan 8.150 nan 0.000 0.450 136 T N -5.102 109.453 114.554 0.003 0.000 2.804 136 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 136 T C -0.268 174.447 174.700 0.025 0.000 1.099 136 T CA -0.540 61.567 62.100 0.012 0.000 1.011 136 T CB 1.307 70.178 68.868 0.004 0.000 1.291 136 T HN -0.069 nan 8.240 nan 0.000 0.523 137 E N 0.403 120.621 120.200 0.030 0.000 2.444 137 E HA 0.297 4.647 4.350 -0.000 0.000 0.191 137 E C 0.173 176.798 176.600 0.042 0.000 1.041 137 E CA -0.117 56.307 56.400 0.040 0.000 0.883 137 E CB -0.038 29.687 29.700 0.041 0.000 1.024 137 E HN 0.522 nan 8.360 nan 0.000 0.470 138 L N 2.869 124.111 121.223 0.031 0.000 2.395 138 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 138 L C -1.922 174.952 176.870 0.008 0.000 1.133 138 L CA -1.772 53.092 54.840 0.039 0.000 0.812 138 L CB 0.252 42.329 42.059 0.030 0.000 1.125 138 L HN -0.185 nan 8.230 nan 0.000 0.452 139 P HA 0.078 nan 4.420 nan 0.000 0.269 139 P C -0.980 176.287 177.300 -0.055 0.000 1.209 139 P CA -0.180 62.872 63.100 -0.080 0.000 0.776 139 P CB 1.042 32.764 31.700 0.036 0.000 0.876 140 M N 3.011 122.548 119.600 -0.106 0.000 2.327 140 M HA 0.392 4.872 4.480 -0.000 0.000 0.298 140 M C -1.736 174.502 176.300 -0.103 0.000 1.065 140 M CA -0.861 54.388 55.300 -0.086 0.000 0.916 140 M CB 1.483 34.025 32.600 -0.098 0.000 1.630 140 M HN 0.130 nan 8.290 nan 0.000 0.442 141 L N 5.543 126.711 121.223 -0.092 0.000 2.295 141 L HA 0.505 4.845 4.340 -0.000 0.000 0.285 141 L C -0.729 176.070 176.870 -0.120 0.000 1.035 141 L CA -0.843 53.926 54.840 -0.117 0.000 0.806 141 L CB 1.495 43.471 42.059 -0.138 0.000 1.214 141 L HN 0.713 nan 8.230 nan 0.000 0.426 142 L N 3.078 124.177 121.223 -0.207 0.000 2.397 142 L HA 0.181 4.521 4.340 -0.000 0.000 0.271 142 L C -0.691 176.148 176.870 -0.051 0.000 1.148 142 L CA -0.221 54.463 54.840 -0.261 0.000 0.825 142 L CB 0.244 41.986 42.059 -0.527 0.000 1.117 142 L HN 0.432 nan 8.230 nan 0.000 0.456 143 Y N 2.661 122.919 120.300 -0.070 0.000 2.464 143 Y HA 0.263 4.813 4.550 -0.000 0.000 0.326 143 Y C -0.653 175.262 175.900 0.026 0.000 0.969 143 Y CA -1.939 56.146 58.100 -0.025 0.000 1.270 143 Y CB 0.907 39.386 38.460 0.032 0.000 1.103 143 Y HN 0.493 nan 8.280 nan 0.000 0.491 144 D N 6.553 127.057 120.400 0.173 0.000 2.411 144 D HA 0.214 4.854 4.640 -0.000 0.000 0.225 144 D C -0.732 175.565 176.300 -0.005 0.000 1.156 144 D CA 0.204 54.237 54.000 0.057 0.000 0.874 144 D CB 0.076 40.911 40.800 0.058 0.000 1.034 144 D HN 0.646 nan 8.370 nan 0.000 0.502 145 I N 5.894 126.370 120.570 -0.157 0.000 2.871 145 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 145 I C -1.950 174.118 176.117 -0.083 0.000 1.390 145 I CA -1.994 59.197 61.300 -0.182 0.000 0.958 145 I CB 1.697 39.388 38.000 -0.515 0.000 1.618 145 I HN 0.147 nan 8.210 nan 0.000 0.595 146 P HA -0.049 nan 4.420 nan 0.000 0.222 146 P C 1.490 178.800 177.300 0.015 0.000 1.147 146 P CA 1.172 64.283 63.100 0.019 0.000 0.790 146 P CB 0.114 31.838 31.700 0.041 0.000 0.780 147 G N -0.015 108.791 108.800 0.010 0.000 2.470 147 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 147 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 147 G C 1.771 176.670 174.900 -0.001 0.000 1.121 147 G CA 0.328 45.436 45.100 0.013 0.000 0.766 147 G HN 0.285 nan 8.290 nan 0.000 0.553 148 R N -0.579 119.905 120.500 -0.027 0.000 2.164 148 R HA 0.179 4.519 4.340 -0.000 0.000 0.198 148 R C 2.565 178.868 176.300 0.006 0.000 1.028 148 R CA 0.616 56.694 56.100 -0.037 0.000 1.083 148 R CB 0.021 30.263 30.300 -0.096 0.000 1.026 148 R HN 0.206 nan 8.270 nan 0.000 0.514 149 S N 0.144 115.859 115.700 0.024 0.000 2.496 149 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 149 S C 1.070 175.734 174.600 0.106 0.000 0.996 149 S CA 0.684 58.953 58.200 0.114 0.000 0.927 149 S CB 0.715 63.969 63.200 0.090 0.000 0.774 149 S HN 0.499 nan 8.310 nan 0.000 0.524 150 A N -0.116 122.743 122.820 0.064 0.000 3.384 150 A HA -0.154 4.166 4.320 -0.000 0.000 0.260 150 A C 0.456 178.062 177.584 0.037 0.000 1.168 150 A CA 0.831 52.900 52.037 0.052 0.000 1.253 150 A CB -2.294 16.744 19.000 0.063 0.000 1.122 150 A HN 1.161 nan 8.150 nan 0.000 0.934 151 V N -3.479 116.458 119.914 0.040 0.000 2.841 151 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 151 V C -2.831 173.294 176.094 0.051 0.000 1.090 151 V CA -1.818 60.504 62.300 0.037 0.000 0.930 151 V CB 2.195 34.033 31.823 0.025 0.000 1.014 151 V HN 0.363 nan 8.190 nan 0.000 0.425 152 P HA 0.491 nan 4.420 nan 0.000 0.279 152 P C -0.397 176.959 177.300 0.094 0.000 1.252 152 P CA -0.458 62.686 63.100 0.073 0.000 0.811 152 P CB 1.166 32.910 31.700 0.072 0.000 1.035 153 I N 1.820 122.456 120.570 0.110 0.000 2.347 153 I HA 0.101 4.271 4.170 -0.000 0.000 0.294 153 I C 1.228 177.400 176.117 0.091 0.000 1.090 153 I CA -0.279 61.092 61.300 0.119 0.000 1.314 153 I CB -0.164 37.886 38.000 0.084 0.000 1.423 153 I HN 0.160 nan 8.210 nan 0.000 0.503 154 E N 8.603 128.855 120.200 0.087 0.000 2.415 154 E HA 0.035 4.385 4.350 -0.000 0.000 0.262 154 E C -1.402 175.243 176.600 0.076 0.000 1.038 154 E CA -1.409 55.038 56.400 0.077 0.000 0.921 154 E CB 0.399 30.139 29.700 0.066 0.000 0.950 154 E HN 0.365 nan 8.360 nan 0.000 0.438 155 P HA -0.187 nan 4.420 nan 0.000 0.216 155 P C 0.558 177.895 177.300 0.062 0.000 1.150 155 P CA 1.298 64.445 63.100 0.078 0.000 0.843 155 P CB 0.332 32.077 31.700 0.075 0.000 0.787 156 D N -1.180 119.253 120.400 0.055 0.000 2.178 156 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 156 D C 1.902 178.232 176.300 0.050 0.000 0.974 156 D CA 1.254 55.283 54.000 0.048 0.000 0.841 156 D CB -0.789 40.038 40.800 0.044 0.000 0.953 156 D HN 0.161 nan 8.370 nan 0.000 0.478 157 T N 0.866 115.455 114.554 0.058 0.000 2.701 157 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 157 T C 2.241 176.967 174.700 0.043 0.000 1.040 157 T CA 0.518 62.658 62.100 0.066 0.000 1.147 157 T CB -0.166 68.757 68.868 0.092 0.000 0.865 157 T HN 0.142 nan 8.240 nan 0.000 0.426 158 I N 0.954 121.542 120.570 0.030 0.000 2.163 158 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 158 I C 2.827 178.954 176.117 0.016 0.000 1.085 158 I CA 1.509 62.808 61.300 -0.002 0.000 1.347 158 I CB -0.395 37.626 38.000 0.034 0.000 1.044 158 I HN 0.153 nan 8.210 nan 0.000 0.408 159 R N 0.708 121.230 120.500 0.038 0.000 2.081 159 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 159 R C 2.465 178.784 176.300 0.032 0.000 1.131 159 R CA 1.497 57.619 56.100 0.037 0.000 0.960 159 R CB -0.494 29.829 30.300 0.037 0.000 0.856 159 R HN 0.393 nan 8.270 nan 0.000 0.436 160 A N 0.966 123.808 122.820 0.036 0.000 1.933 160 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 160 A C 2.108 179.720 177.584 0.046 0.000 1.175 160 A CA 1.112 53.174 52.037 0.041 0.000 0.628 160 A CB -0.418 18.611 19.000 0.050 0.000 0.814 160 A HN 0.193 nan 8.150 nan 0.000 0.444 161 L N -0.912 120.333 121.223 0.036 0.000 2.217 161 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 161 L C 2.946 179.832 176.870 0.026 0.000 1.107 161 L CA 0.637 55.496 54.840 0.031 0.000 0.783 161 L CB -0.391 41.645 42.059 -0.039 0.000 0.919 161 L HN 0.435 nan 8.230 nan 0.000 0.442 162 A N 0.080 122.907 122.820 0.012 0.000 2.024 162 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 162 A C 2.448 180.045 177.584 0.022 0.000 1.164 162 A CA 1.897 53.939 52.037 0.010 0.000 0.643 162 A CB -0.513 18.499 19.000 0.019 0.000 0.806 162 A HN 0.516 nan 8.150 nan 0.000 0.451 163 S N -1.290 114.429 115.700 0.032 0.000 2.562 163 S HA -0.033 4.436 4.470 -0.000 0.000 0.221 163 S C 0.838 175.444 174.600 0.009 0.000 0.975 163 S CA -0.136 58.073 58.200 0.015 0.000 0.918 163 S CB -0.578 62.627 63.200 0.009 0.000 0.772 163 S HN 0.610 nan 8.310 nan 0.000 0.531 164 H N 4.081 123.134 119.070 -0.028 0.000 3.004 164 H HA 0.155 4.710 4.556 -0.000 0.000 0.316 164 H C -1.569 173.723 175.328 -0.059 0.000 1.014 164 H CA -1.132 54.895 56.048 -0.035 0.000 1.454 164 H CB 1.347 31.091 29.762 -0.030 0.000 1.472 164 H HN 0.145 nan 8.280 nan 0.000 0.571 165 P HA -0.132 nan 4.420 nan 0.000 0.218 165 P C 0.708 178.024 177.300 0.028 0.000 1.148 165 P CA 1.031 64.102 63.100 -0.050 0.000 0.822 165 P CB 0.584 32.216 31.700 -0.113 0.000 0.784 166 N N -0.482 118.394 118.700 0.292 0.000 2.424 166 N HA 0.071 4.811 4.740 -0.000 0.000 0.178 166 N C 0.773 176.235 175.510 -0.080 0.000 1.060 166 N CA 0.287 53.378 53.050 0.067 0.000 0.901 166 N CB 0.072 38.618 38.487 0.098 0.000 0.979 166 N HN 0.270 nan 8.380 nan 0.000 0.451 167 I N 1.931 122.480 120.570 -0.034 0.000 2.301 167 I HA 0.053 4.223 4.170 -0.000 0.000 0.292 167 I C 1.208 177.247 176.117 -0.130 0.000 1.046 167 I CA -0.327 60.904 61.300 -0.116 0.000 1.282 167 I CB 1.148 39.082 38.000 -0.111 0.000 1.409 167 I HN -0.163 nan 8.210 nan 0.000 0.484 168 V N 2.464 122.277 119.914 -0.168 0.000 3.604 168 V HA 0.667 4.787 4.120 -0.000 0.000 0.277 168 V C 0.616 176.675 176.094 -0.058 0.000 1.399 168 V CA 0.436 62.631 62.300 -0.175 0.000 1.034 168 V CB 0.209 31.799 31.823 -0.388 0.000 0.824 168 V HN 0.786 nan 8.190 nan 0.000 0.439 169 G N -0.592 108.162 108.800 -0.077 0.000 2.428 169 G HA2 0.546 4.506 3.960 -0.000 0.000 0.304 169 G HA3 0.546 4.506 3.960 -0.000 0.000 0.304 169 G C -1.968 172.804 174.900 -0.213 0.000 1.303 169 G CA 0.039 45.088 45.100 -0.084 0.000 0.825 169 G HN 0.448 nan 8.290 nan 0.000 0.484 170 V N 0.653 120.335 119.914 -0.387 0.000 2.623 170 V HA 0.509 4.628 4.120 -0.000 0.000 0.304 170 V C -0.172 175.647 176.094 -0.459 0.000 1.054 170 V CA -0.916 61.042 62.300 -0.570 0.000 0.882 170 V CB 1.761 32.914 31.823 -1.117 0.000 1.002 170 V HN 0.800 nan 8.190 nan 0.000 0.424 171 K N 3.147 123.397 120.400 -0.250 0.000 2.285 171 K HA 0.356 4.675 4.320 -0.000 0.000 0.286 171 K C -0.812 175.743 176.600 -0.074 0.000 1.072 171 K CA -0.281 55.889 56.287 -0.195 0.000 0.913 171 K CB 0.702 32.995 32.500 -0.345 0.000 1.067 171 K HN 0.840 nan 8.250 nan 0.000 0.479 172 D N 3.191 123.505 120.400 -0.143 0.000 2.256 172 D HA 0.325 4.965 4.640 -0.000 0.000 0.240 172 D C -0.168 176.264 176.300 0.221 0.000 1.062 172 D CA -0.454 53.558 54.000 0.021 0.000 0.832 172 D CB 1.544 42.329 40.800 -0.025 0.000 1.135 172 D HN 0.514 nan 8.370 nan 0.000 0.484 173 A N 4.084 127.078 122.820 0.291 0.000 2.508 173 A HA 0.130 4.449 4.320 -0.000 0.000 0.257 173 A C 1.593 179.314 177.584 0.228 0.000 1.226 173 A CA -0.330 51.871 52.037 0.274 0.000 0.947 173 A CB -0.054 19.092 19.000 0.242 0.000 1.079 173 A HN 0.560 nan 8.150 nan 0.000 0.531 174 K N -0.138 120.411 120.400 0.249 0.000 2.296 174 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 174 K C 1.027 177.758 176.600 0.218 0.000 1.048 174 K CA 1.028 57.438 56.287 0.204 0.000 0.966 174 K CB -0.209 32.407 32.500 0.194 0.000 0.754 174 K HN 0.898 nan 8.250 nan 0.000 0.466 175 A N 1.313 124.327 122.820 0.323 0.000 3.021 175 A HA -0.179 4.140 4.320 -0.000 0.000 0.257 175 A C 0.074 177.712 177.584 0.090 0.000 1.277 175 A CA 1.106 53.260 52.037 0.195 0.000 1.012 175 A CB -2.214 16.844 19.000 0.096 0.000 1.147 175 A HN 0.560 nan 8.150 nan 0.000 0.861 176 D N 0.100 120.615 120.400 0.191 0.000 2.558 176 D HA 0.464 5.104 4.640 -0.000 0.000 0.221 176 D C 1.115 177.455 176.300 0.067 0.000 1.143 176 D CA -0.050 54.023 54.000 0.122 0.000 1.010 176 D CB -0.301 40.594 40.800 0.159 0.000 1.068 176 D HN 0.478 nan 8.370 nan 0.000 0.511 177 L N 1.666 122.777 121.223 -0.186 0.000 2.093 177 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 177 L C 2.158 178.912 176.870 -0.194 0.000 1.085 177 L CA 0.900 55.422 54.840 -0.530 0.000 0.755 177 L CB -0.419 41.221 42.059 -0.699 0.000 0.904 177 L HN 0.445 nan 8.230 nan 0.000 0.435 178 H N -0.981 118.003 119.070 -0.145 0.000 2.319 178 H HA -0.194 4.361 4.556 -0.000 0.000 0.299 178 H C 2.536 177.848 175.328 -0.027 0.000 1.092 178 H CA 1.980 57.984 56.048 -0.075 0.000 1.302 178 H CB 0.012 29.743 29.762 -0.052 0.000 1.373 178 H HN 0.211 nan 8.280 nan 0.000 0.497 179 S N -0.952 114.753 115.700 0.008 0.000 2.355 179 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 179 S C 2.490 177.074 174.600 -0.027 0.000 1.031 179 S CA 1.119 59.305 58.200 -0.024 0.000 0.993 179 S CB -0.989 62.270 63.200 0.098 0.000 0.859 179 S HN 0.695 nan 8.310 nan 0.000 0.453 180 G N 0.865 109.709 108.800 0.074 0.000 2.442 180 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.219 180 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.219 180 G C 1.657 176.355 174.900 -0.336 0.000 1.141 180 G CA 1.053 46.079 45.100 -0.123 0.000 0.763 180 G HN 0.693 nan 8.290 nan 0.000 0.554 181 A N 0.394 123.125 122.820 -0.148 0.000 1.877 181 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 181 A C 2.349 179.832 177.584 -0.167 0.000 1.186 181 A CA 1.981 53.930 52.037 -0.146 0.000 0.620 181 A CB -0.437 18.497 19.000 -0.111 0.000 0.822 181 A HN 0.463 nan 8.150 nan 0.000 0.443 182 Q N -0.566 119.115 119.800 -0.199 0.000 2.079 182 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 182 Q C 2.070 178.014 176.000 -0.094 0.000 0.974 182 Q CA 1.426 57.135 55.803 -0.156 0.000 0.840 182 Q CB -0.326 28.293 28.738 -0.198 0.000 0.898 182 Q HN 0.733 nan 8.270 nan 0.000 0.430 183 I N 0.497 121.017 120.570 -0.083 0.000 2.151 183 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 183 I C 2.459 178.570 176.117 -0.011 0.000 1.080 183 I CA 1.312 62.605 61.300 -0.011 0.000 1.339 183 I CB -0.294 37.755 38.000 0.082 0.000 1.039 183 I HN 0.321 nan 8.210 nan 0.000 0.409 184 M N 0.152 119.691 119.600 -0.101 0.000 2.082 184 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 184 M C 2.542 178.826 176.300 -0.026 0.000 1.069 184 M CA 2.238 57.503 55.300 -0.058 0.000 1.102 184 M CB -0.549 31.965 32.600 -0.143 0.000 1.336 184 M HN 0.373 nan 8.290 nan 0.000 0.404 185 A N -0.124 122.670 122.820 -0.044 0.000 1.930 185 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 185 A C 1.711 179.288 177.584 -0.011 0.000 1.175 185 A CA 1.903 53.924 52.037 -0.026 0.000 0.627 185 A CB -0.546 18.432 19.000 -0.036 0.000 0.815 185 A HN 0.399 nan 8.150 nan 0.000 0.443 186 D N -1.231 119.163 120.400 -0.011 0.000 2.213 186 D HA -0.042 4.597 4.640 -0.000 0.000 0.205 186 D C 2.030 178.337 176.300 0.011 0.000 0.961 186 D CA 1.938 55.938 54.000 -0.001 0.000 0.853 186 D CB -0.032 40.768 40.800 -0.001 0.000 0.967 186 D HN 0.619 nan 8.370 nan 0.000 0.496 187 T N -4.528 110.039 114.554 0.020 0.000 2.959 187 T HA 0.349 4.699 4.350 -0.000 0.000 0.254 187 T C 1.689 176.409 174.700 0.033 0.000 1.003 187 T CA 0.752 62.870 62.100 0.029 0.000 0.950 187 T CB 0.975 69.868 68.868 0.041 0.000 1.090 187 T HN 0.116 nan 8.240 nan 0.000 0.503 188 G N 1.801 110.623 108.800 0.035 0.000 2.184 188 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 188 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 188 G C 0.054 174.990 174.900 0.061 0.000 0.975 188 G CA 0.273 45.398 45.100 0.042 0.000 0.642 188 G HN 0.664 nan 8.290 nan 0.000 0.536 189 L N 0.884 122.155 121.223 0.081 0.000 2.525 189 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 189 L C 1.293 178.255 176.870 0.154 0.000 1.218 189 L CA 0.318 55.220 54.840 0.103 0.000 0.878 189 L CB 0.580 42.723 42.059 0.140 0.000 1.127 189 L HN 0.416 nan 8.230 nan 0.000 0.492 190 A N 4.101 126.980 122.820 0.099 0.000 2.354 190 A HA 0.489 4.809 4.320 -0.000 0.000 0.269 190 A C -1.079 176.535 177.584 0.051 0.000 1.109 190 A CA -0.188 51.881 52.037 0.052 0.000 0.800 190 A CB 0.275 19.279 19.000 0.007 0.000 1.045 190 A HN 0.511 nan 8.150 nan 0.000 0.489 191 Y N 0.101 120.222 120.300 -0.298 0.000 2.429 191 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 191 Y C -0.817 174.744 175.900 -0.565 0.000 1.004 191 Y CA -0.438 57.431 58.100 -0.384 0.000 1.075 191 Y CB 1.732 39.877 38.460 -0.525 0.000 1.214 191 Y HN 0.609 nan 8.280 nan 0.000 0.455 192 Y N 0.470 120.607 120.300 -0.272 0.000 2.364 192 Y HA 0.305 4.854 4.550 -0.000 0.000 0.340 192 Y C 0.305 176.013 175.900 -0.321 0.000 0.975 192 Y CA -0.930 57.048 58.100 -0.205 0.000 1.089 192 Y CB 2.044 40.402 38.460 -0.170 0.000 1.192 192 Y HN 0.491 nan 8.280 nan 0.000 0.454 193 S N 1.802 117.488 115.700 -0.022 0.000 2.515 193 S HA 0.148 4.617 4.470 -0.000 0.000 0.285 193 S C 1.007 175.636 174.600 0.049 0.000 1.265 193 S CA 0.272 58.454 58.200 -0.030 0.000 1.079 193 S CB -0.166 63.180 63.200 0.244 0.000 0.877 193 S HN 0.993 nan 8.310 nan 0.000 0.493 194 G N 3.110 111.927 108.800 0.030 0.000 3.434 194 G HA2 0.200 4.160 3.960 -0.000 0.000 0.258 194 G HA3 0.200 4.160 3.960 -0.000 0.000 0.258 194 G C -0.286 174.694 174.900 0.132 0.000 1.128 194 G CA -0.259 44.877 45.100 0.060 0.000 0.792 194 G HN 0.697 nan 8.290 nan 0.000 0.539 195 D N -0.344 120.140 120.400 0.141 0.000 2.602 195 D HA 0.164 4.804 4.640 -0.000 0.000 0.245 195 D C 0.286 176.616 176.300 0.050 0.000 1.325 195 D CA -0.587 53.485 54.000 0.120 0.000 0.952 195 D CB 1.406 42.306 40.800 0.168 0.000 1.317 195 D HN -0.152 nan 8.370 nan 0.000 0.577 196 D N 2.559 122.954 120.400 -0.008 0.000 2.182 196 D HA -0.158 4.481 4.640 -0.000 0.000 0.201 196 D C 1.730 177.976 176.300 -0.090 0.000 0.986 196 D CA 1.162 55.102 54.000 -0.100 0.000 0.847 196 D CB 0.254 41.009 40.800 -0.075 0.000 0.942 196 D HN 0.582 nan 8.370 nan 0.000 0.467 197 A N 0.602 123.407 122.820 -0.025 0.000 1.986 197 A HA -0.134 4.185 4.320 -0.000 0.000 0.220 197 A C 2.126 179.694 177.584 -0.027 0.000 1.171 197 A CA 0.974 52.999 52.037 -0.020 0.000 0.640 197 A CB -0.430 18.572 19.000 0.004 0.000 0.811 197 A HN 0.259 nan 8.150 nan 0.000 0.451 198 L N -0.468 120.762 121.223 0.012 0.000 2.769 198 L HA 0.085 4.425 4.340 -0.000 0.000 0.240 198 L C 1.314 178.227 176.870 0.072 0.000 1.163 198 L CA -0.348 54.507 54.840 0.026 0.000 0.962 198 L CB -0.310 41.788 42.059 0.065 0.000 1.258 198 L HN 0.239 nan 8.230 nan 0.000 0.513 199 N N 1.107 119.750 118.700 -0.095 0.000 2.021 199 N HA -0.243 4.497 4.740 -0.000 0.000 0.198 199 N C 1.735 177.221 175.510 -0.039 0.000 1.041 199 N CA 1.534 54.383 53.050 -0.334 0.000 0.862 199 N CB -0.260 37.585 38.487 -1.071 0.000 1.048 199 N HN 0.209 nan 8.380 nan 0.000 0.427 200 L N 1.530 122.715 121.223 -0.064 0.000 2.005 200 L HA 0.006 4.345 4.340 -0.000 0.000 0.207 200 L C -0.960 175.892 176.870 -0.030 0.000 1.072 200 L CA 1.770 56.601 54.840 -0.014 0.000 0.744 200 L CB -1.632 40.438 42.059 0.018 0.000 0.895 200 L HN 0.070 nan 8.230 nan 0.000 0.433 201 P HA -0.219 nan 4.420 nan 0.000 0.216 201 P C 1.256 178.497 177.300 -0.097 0.000 1.157 201 P CA 1.997 65.034 63.100 -0.105 0.000 0.880 201 P CB -0.284 31.293 31.700 -0.204 0.000 0.791 202 W N -0.793 120.493 121.300 -0.023 0.000 2.358 202 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 202 W C 2.267 178.745 176.519 -0.069 0.000 1.208 202 W CA 0.376 57.718 57.345 -0.004 0.000 1.274 202 W CB -0.683 28.817 29.460 0.068 0.000 1.138 202 W HN -0.129 nan 8.180 nan 0.000 0.515 203 L N -0.263 121.003 121.223 0.072 0.000 2.042 203 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 203 L C 2.652 179.330 176.870 -0.321 0.000 1.076 203 L CA 1.302 55.934 54.840 -0.347 0.000 0.749 203 L CB -1.312 40.144 42.059 -1.006 0.000 0.893 203 L HN 0.006 nan 8.230 nan 0.000 0.432 204 A N -0.360 122.379 122.820 -0.136 0.000 1.940 204 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 204 A C 2.127 179.801 177.584 0.151 0.000 1.176 204 A CA 1.652 53.812 52.037 0.205 0.000 0.631 204 A CB -0.340 18.754 19.000 0.157 0.000 0.814 204 A HN 0.340 nan 8.150 nan 0.000 0.446 205 M N -1.531 118.124 119.600 0.092 0.000 2.618 205 M HA 0.150 4.630 4.480 -0.000 0.000 0.240 205 M C 1.400 177.773 176.300 0.121 0.000 1.123 205 M CA 0.949 56.302 55.300 0.088 0.000 1.060 205 M CB -0.735 31.890 32.600 0.041 0.000 1.535 205 M HN 0.829 nan 8.290 nan 0.000 0.507 206 G N 0.386 109.262 108.800 0.127 0.000 2.148 206 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.203 206 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.203 206 G C 0.345 175.271 174.900 0.043 0.000 0.993 206 G CA 0.031 45.181 45.100 0.084 0.000 0.661 206 G HN 0.755 nan 8.290 nan 0.000 0.518 207 A N -0.162 122.709 122.820 0.085 0.000 2.555 207 A HA 0.564 4.884 4.320 -0.000 0.000 0.233 207 A C 1.612 179.096 177.584 -0.167 0.000 1.060 207 A CA 1.663 53.683 52.037 -0.028 0.000 0.759 207 A CB 0.230 19.263 19.000 0.056 0.000 0.995 207 A HN 0.763 nan 8.150 nan 0.000 0.506 208 T N 0.707 115.038 114.554 -0.371 0.000 2.985 208 T HA 0.392 4.741 4.350 -0.000 0.000 0.266 208 T C 1.038 175.483 174.700 -0.425 0.000 1.076 208 T CA 1.460 63.301 62.100 -0.432 0.000 1.135 208 T CB -0.154 68.309 68.868 -0.675 0.000 0.890 208 T HN 1.513 nan 8.240 nan 0.000 0.480 209 G N -0.189 108.337 108.800 -0.458 0.000 2.356 209 G HA2 0.469 4.428 3.960 -0.000 0.000 0.281 209 G HA3 0.469 4.428 3.960 -0.000 0.000 0.281 209 G C -1.945 172.969 174.900 0.025 0.000 1.246 209 G CA -1.032 43.838 45.100 -0.383 0.000 0.889 209 G HN 0.241 nan 8.290 nan 0.000 0.486 210 F N -0.035 120.020 119.950 0.174 0.000 2.532 210 F HA 0.685 5.211 4.527 -0.001 0.000 0.321 210 F C 0.000 175.850 175.800 0.083 0.000 1.089 210 F CA -1.000 57.071 58.000 0.118 0.000 0.926 210 F CB 2.602 41.630 39.000 0.047 0.000 1.168 210 F HN 0.094 nan 8.300 nan 0.000 0.459 211 I N 2.372 123.061 120.570 0.199 0.000 2.405 211 I HA 0.215 4.385 4.170 -0.000 0.000 0.280 211 I C -0.339 175.780 176.117 0.002 0.000 1.027 211 I CA -0.169 61.121 61.300 -0.016 0.000 1.161 211 I CB 1.417 39.288 38.000 -0.215 0.000 1.300 211 I HN 0.479 nan 8.210 nan 0.000 0.463 212 S N 4.139 119.850 115.700 0.018 0.000 2.537 212 S HA 0.507 4.977 4.470 -0.000 0.000 0.301 212 S C 0.685 175.282 174.600 -0.005 0.000 1.092 212 S CA -0.593 57.619 58.200 0.020 0.000 1.048 212 S CB 1.961 65.200 63.200 0.064 0.000 1.053 212 S HN 0.328 nan 8.310 nan 0.000 0.501 213 V N 5.249 125.188 119.914 0.042 0.000 2.575 213 V HA 0.013 4.133 4.120 -0.000 0.000 0.242 213 V C 2.076 178.276 176.094 0.176 0.000 1.045 213 V CA 1.468 63.850 62.300 0.136 0.000 1.065 213 V CB -0.605 31.291 31.823 0.122 0.000 0.717 213 V HN 0.928 nan 8.190 nan 0.000 0.467 214 I N -0.128 120.493 120.570 0.085 0.000 3.001 214 I HA 0.011 4.180 4.170 -0.000 0.000 0.268 214 I C 2.227 178.389 176.117 0.075 0.000 1.267 214 I CA 1.317 62.665 61.300 0.080 0.000 1.472 214 I CB -0.553 37.468 38.000 0.036 0.000 1.089 214 I HN 0.133 nan 8.210 nan 0.000 0.468 215 A N 1.361 124.204 122.820 0.039 0.000 2.024 215 A HA -0.255 4.064 4.320 -0.000 0.000 0.220 215 A C 1.919 179.503 177.584 -0.000 0.000 1.164 215 A CA 2.001 54.041 52.037 0.006 0.000 0.643 215 A CB -1.324 17.658 19.000 -0.030 0.000 0.806 215 A HN 0.660 nan 8.150 nan 0.000 0.451 216 H N -0.614 118.477 119.070 0.035 0.000 2.394 216 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 216 H C 1.645 177.019 175.328 0.077 0.000 1.113 216 H CA 2.117 58.195 56.048 0.050 0.000 1.277 216 H CB -0.074 29.705 29.762 0.028 0.000 1.370 216 H HN 0.463 nan 8.280 nan 0.000 0.506 217 L N -2.186 119.146 121.223 0.181 0.000 2.537 217 L HA 0.332 4.672 4.340 -0.000 0.000 0.224 217 L C 1.303 178.232 176.870 0.097 0.000 1.065 217 L CA 0.494 55.413 54.840 0.132 0.000 0.860 217 L CB 0.588 42.704 42.059 0.095 0.000 1.086 217 L HN 0.123 nan 8.230 nan 0.000 0.482 218 A N -0.429 122.436 122.820 0.076 0.000 2.585 218 A HA 0.632 4.952 4.320 -0.000 0.000 0.281 218 A C 1.527 179.138 177.584 0.045 0.000 0.945 218 A CA 0.414 52.484 52.037 0.055 0.000 1.031 218 A CB 0.038 19.067 19.000 0.049 0.000 1.221 218 A HN 0.127 nan 8.150 nan 0.000 0.496 219 A N 0.105 122.941 122.820 0.026 0.000 1.908 219 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 219 A C 2.248 179.840 177.584 0.014 0.000 1.181 219 A CA 2.278 54.321 52.037 0.010 0.000 0.627 219 A CB -0.991 17.982 19.000 -0.044 0.000 0.818 219 A HN 1.028 nan 8.150 nan 0.000 0.445 220 G N -1.015 107.784 108.800 -0.000 0.000 2.446 220 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 220 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 220 G C 1.626 176.544 174.900 0.030 0.000 1.168 220 G CA 1.065 46.168 45.100 0.004 0.000 0.771 220 G HN 0.645 nan 8.290 nan 0.000 0.551 221 Q N -0.386 119.439 119.800 0.042 0.000 2.119 221 Q HA 0.090 4.430 4.340 -0.000 0.000 0.201 221 Q C 2.710 178.764 176.000 0.090 0.000 0.972 221 Q CA 0.689 56.527 55.803 0.058 0.000 0.847 221 Q CB -0.205 28.564 28.738 0.052 0.000 0.903 221 Q HN 0.444 nan 8.270 nan 0.000 0.433 222 L N 0.248 121.537 121.223 0.110 0.000 2.046 222 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 222 L C 2.577 179.553 176.870 0.177 0.000 1.077 222 L CA 0.933 55.895 54.840 0.204 0.000 0.747 222 L CB -0.377 41.832 42.059 0.250 0.000 0.896 222 L HN 0.158 nan 8.230 nan 0.000 0.432 223 R N 1.081 121.633 120.500 0.088 0.000 2.083 223 R HA -0.197 4.142 4.340 -0.000 0.000 0.237 223 R C 1.990 178.317 176.300 0.045 0.000 1.137 223 R CA 1.809 57.930 56.100 0.035 0.000 0.951 223 R CB -0.507 29.797 30.300 0.008 0.000 0.851 223 R HN 0.367 nan 8.270 nan 0.000 0.434 224 E N 0.182 120.416 120.200 0.056 0.000 2.118 224 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 224 E C 2.036 178.690 176.600 0.090 0.000 0.992 224 E CA 1.353 57.788 56.400 0.059 0.000 0.804 224 E CB -0.269 29.463 29.700 0.052 0.000 0.741 224 E HN 0.338 nan 8.360 nan 0.000 0.458 225 L N 0.665 121.964 121.223 0.128 0.000 2.017 225 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 225 L C 2.222 179.203 176.870 0.185 0.000 1.073 225 L CA 1.171 56.118 54.840 0.179 0.000 0.745 225 L CB -0.085 42.120 42.059 0.244 0.000 0.894 225 L HN 0.173 nan 8.230 nan 0.000 0.432 226 L N -0.868 120.424 121.223 0.114 0.000 2.046 226 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 226 L C 2.610 179.523 176.870 0.071 0.000 1.077 226 L CA 1.484 56.330 54.840 0.010 0.000 0.747 226 L CB -0.528 41.426 42.059 -0.175 0.000 0.896 226 L HN 0.211 nan 8.230 nan 0.000 0.432 227 S N -0.286 115.446 115.700 0.054 0.000 2.368 227 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 227 S C 2.191 176.831 174.600 0.068 0.000 1.029 227 S CA 1.130 59.358 58.200 0.046 0.000 0.988 227 S CB -0.341 62.875 63.200 0.026 0.000 0.838 227 S HN 0.498 nan 8.310 nan 0.000 0.462 228 A N 1.064 123.939 122.820 0.091 0.000 1.873 228 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 228 A C 1.899 179.544 177.584 0.101 0.000 1.186 228 A CA 1.322 53.409 52.037 0.082 0.000 0.616 228 A CB -0.940 18.114 19.000 0.090 0.000 0.823 228 A HN 0.473 nan 8.150 nan 0.000 0.442 229 F N 1.161 121.130 119.950 0.031 0.000 2.095 229 F HA -0.101 4.425 4.527 -0.000 0.000 0.298 229 F C 2.381 178.188 175.800 0.012 0.000 1.104 229 F CA 1.798 59.818 58.000 0.033 0.000 1.232 229 F CB -0.673 38.360 39.000 0.056 0.000 0.987 229 F HN 0.226 nan 8.300 nan 0.000 0.475 230 G N -0.959 107.969 108.800 0.213 0.000 2.469 230 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 230 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 230 G C 1.508 176.394 174.900 -0.023 0.000 1.136 230 G CA 1.112 46.272 45.100 0.099 0.000 0.759 230 G HN 0.509 nan 8.290 nan 0.000 0.562 231 S N -0.384 115.298 115.700 -0.030 0.000 2.671 231 S HA 0.401 4.871 4.470 -0.000 0.000 0.220 231 S C 1.679 176.223 174.600 -0.092 0.000 0.951 231 S CA 0.806 58.976 58.200 -0.049 0.000 0.932 231 S CB -0.082 63.103 63.200 -0.024 0.000 0.777 231 S HN 1.555 nan 8.310 nan 0.000 0.508 232 G N 1.517 110.212 108.800 -0.176 0.000 2.153 232 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.252 232 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.252 232 G C -0.162 174.645 174.900 -0.155 0.000 0.994 232 G CA 0.199 45.165 45.100 -0.224 0.000 0.698 232 G HN 0.631 nan 8.290 nan 0.000 0.521 233 D N 0.915 121.254 120.400 -0.102 0.000 2.563 233 D HA 0.342 4.982 4.640 -0.000 0.000 0.222 233 D C 1.891 178.176 176.300 -0.025 0.000 1.145 233 D CA -0.825 53.146 54.000 -0.049 0.000 1.001 233 D CB -0.341 40.451 40.800 -0.014 0.000 1.049 233 D HN 0.154 nan 8.370 nan 0.000 0.515 234 I N 1.470 122.010 120.570 -0.051 0.000 2.439 234 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 234 I C 2.283 178.431 176.117 0.051 0.000 1.139 234 I CA 0.487 61.794 61.300 0.011 0.000 1.438 234 I CB -1.418 36.572 38.000 -0.017 0.000 1.085 234 I HN 0.293 nan 8.210 nan 0.000 0.427 235 A N 1.125 123.959 122.820 0.024 0.000 1.908 235 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 235 A C 2.488 180.097 177.584 0.042 0.000 1.181 235 A CA 2.603 54.658 52.037 0.030 0.000 0.627 235 A CB -1.108 17.901 19.000 0.015 0.000 0.818 235 A HN 0.403 nan 8.150 nan 0.000 0.445 236 T N 0.045 114.624 114.554 0.042 0.000 2.737 236 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 236 T C 2.270 177.016 174.700 0.075 0.000 1.038 236 T CA 1.517 63.647 62.100 0.050 0.000 1.144 236 T CB -0.514 68.379 68.868 0.042 0.000 0.866 236 T HN 0.621 nan 8.240 nan 0.000 0.434 237 A N 1.708 124.592 122.820 0.107 0.000 1.903 237 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 237 A C 2.275 179.937 177.584 0.129 0.000 1.191 237 A CA 2.261 54.394 52.037 0.159 0.000 0.638 237 A CB -0.658 18.502 19.000 0.266 0.000 0.823 237 A HN 0.401 nan 8.150 nan 0.000 0.451 238 R N -0.332 120.234 120.500 0.110 0.000 2.081 238 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 238 R C 2.333 178.667 176.300 0.057 0.000 1.131 238 R CA 1.945 58.093 56.100 0.080 0.000 0.960 238 R CB -0.238 30.102 30.300 0.067 0.000 0.856 238 R HN 0.616 nan 8.270 nan 0.000 0.436 239 K N 0.245 120.677 120.400 0.053 0.000 2.057 239 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 239 K C 1.866 178.491 176.600 0.042 0.000 1.050 239 K CA 1.592 57.904 56.287 0.041 0.000 0.935 239 K CB -0.056 32.466 32.500 0.036 0.000 0.715 239 K HN 0.190 nan 8.250 nan 0.000 0.439 240 I N 1.255 121.858 120.570 0.055 0.000 2.315 240 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 240 I C 2.222 178.368 176.117 0.048 0.000 1.117 240 I CA 1.137 62.470 61.300 0.055 0.000 1.404 240 I CB -0.416 37.628 38.000 0.074 0.000 1.071 240 I HN 0.284 nan 8.210 nan 0.000 0.419 241 N N 1.228 119.959 118.700 0.051 0.000 2.120 241 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 241 N C 1.824 177.343 175.510 0.016 0.000 1.024 241 N CA 1.370 54.437 53.050 0.027 0.000 0.852 241 N CB 0.038 38.541 38.487 0.027 0.000 1.003 241 N HN 0.088 nan 8.380 nan 0.000 0.424 242 I N 0.937 121.520 120.570 0.022 0.000 2.226 242 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 242 I C 2.287 178.414 176.117 0.016 0.000 1.100 242 I CA 1.137 62.447 61.300 0.017 0.000 1.374 242 I CB -1.769 36.242 38.000 0.019 0.000 1.057 242 I HN 0.219 nan 8.210 nan 0.000 0.413 243 A N 0.769 123.602 122.820 0.022 0.000 1.940 243 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 243 A C 2.243 179.839 177.584 0.019 0.000 1.176 243 A CA 2.206 54.256 52.037 0.022 0.000 0.631 243 A CB -0.959 18.057 19.000 0.027 0.000 0.814 243 A HN 0.383 nan 8.150 nan 0.000 0.446 244 V N -3.418 116.507 119.914 0.018 0.000 3.541 244 V HA 0.353 4.473 4.120 -0.000 0.000 0.267 244 V C 2.183 178.280 176.094 0.006 0.000 1.213 244 V CA 0.949 63.258 62.300 0.014 0.000 1.149 244 V CB -1.028 30.804 31.823 0.014 0.000 0.822 244 V HN 0.486 nan 8.190 nan 0.000 0.462 245 A N 1.373 124.195 122.820 0.004 0.000 1.948 245 A HA -0.051 4.268 4.320 -0.000 0.000 0.220 245 A C 0.648 178.234 177.584 0.003 0.000 1.177 245 A CA 2.199 54.236 52.037 -0.000 0.000 0.636 245 A CB -1.859 17.142 19.000 0.001 0.000 0.815 245 A HN 0.622 nan 8.150 nan 0.000 0.449 246 P HA -0.145 nan 4.420 nan 0.000 0.218 246 P C 1.351 178.656 177.300 0.009 0.000 1.148 246 P CA 0.860 63.965 63.100 0.008 0.000 0.822 246 P CB -0.152 31.553 31.700 0.010 0.000 0.784 247 L N -1.348 119.882 121.223 0.011 0.000 2.056 247 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 247 L C 2.754 179.630 176.870 0.011 0.000 1.078 247 L CA 1.366 56.215 54.840 0.014 0.000 0.749 247 L CB -1.379 40.693 42.059 0.021 0.000 0.901 247 L HN 0.140 nan 8.230 nan 0.000 0.433 248 C N 0.885 120.188 119.300 0.005 0.000 2.429 248 C HA -0.126 4.333 4.460 -0.000 0.000 0.277 248 C C 2.730 177.723 174.990 0.006 0.000 1.262 248 C CA 1.073 60.093 59.018 0.003 0.000 1.733 248 C CB -0.996 26.740 27.740 -0.008 0.000 2.010 248 C HN 0.562 nan 8.230 nan 0.000 0.483 249 N N 1.584 120.287 118.700 0.005 0.000 2.104 249 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 249 N C 1.971 177.485 175.510 0.006 0.000 1.024 249 N CA 1.924 54.977 53.050 0.005 0.000 0.853 249 N CB -0.815 37.675 38.487 0.005 0.000 1.008 249 N HN 0.673 nan 8.380 nan 0.000 0.424 250 A N 1.144 123.968 122.820 0.007 0.000 1.933 250 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 250 A C 2.262 179.849 177.584 0.006 0.000 1.175 250 A CA 1.176 53.217 52.037 0.006 0.000 0.628 250 A CB -0.531 18.473 19.000 0.007 0.000 0.814 250 A HN 0.243 nan 8.150 nan 0.000 0.444 251 M N -0.227 119.379 119.600 0.009 0.000 2.108 251 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 251 M C 2.200 178.507 176.300 0.012 0.000 1.066 251 M CA 1.890 57.197 55.300 0.012 0.000 1.107 251 M CB -0.173 32.438 32.600 0.019 0.000 1.356 251 M HN 0.443 nan 8.290 nan 0.000 0.406 252 S N 0.215 115.921 115.700 0.011 0.000 2.383 252 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 252 S C 1.706 176.310 174.600 0.007 0.000 1.030 252 S CA 1.179 59.385 58.200 0.010 0.000 1.002 252 S CB -0.346 62.859 63.200 0.009 0.000 0.829 252 S HN 0.531 nan 8.310 nan 0.000 0.467 253 R N 0.338 120.841 120.500 0.006 0.000 2.090 253 R HA 0.144 4.484 4.340 -0.000 0.000 0.228 253 R C 1.845 178.146 176.300 0.002 0.000 1.110 253 R CA 0.936 57.038 56.100 0.004 0.000 0.973 253 R CB -0.219 30.082 30.300 0.003 0.000 0.869 253 R HN 0.366 nan 8.270 nan 0.000 0.440 254 L N -0.917 120.307 121.223 0.001 0.000 2.575 254 L HA 0.283 4.622 4.340 -0.000 0.000 0.228 254 L C 0.770 177.639 176.870 -0.002 0.000 1.075 254 L CA 0.138 54.977 54.840 -0.002 0.000 0.867 254 L CB 0.158 42.214 42.059 -0.005 0.000 1.097 254 L HN 0.316 nan 8.230 nan 0.000 0.485 255 G N -0.091 108.710 108.800 0.002 0.000 2.755 255 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 255 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 255 G C 0.687 175.588 174.900 0.001 0.000 1.427 255 G CA -0.346 44.756 45.100 0.004 0.000 0.873 255 G HN 0.267 nan 8.290 nan 0.000 0.580 256 G N -0.808 107.998 108.800 0.010 0.000 2.418 256 G HA2 0.089 4.048 3.960 -0.000 0.000 0.217 256 G HA3 0.089 4.048 3.960 -0.000 0.000 0.217 256 G C 1.945 176.827 174.900 -0.031 0.000 1.158 256 G CA 2.248 47.354 45.100 0.010 0.000 0.771 256 G HN 1.353 nan 8.290 nan 0.000 0.545 257 V N 0.947 120.845 119.914 -0.027 0.000 2.233 257 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 257 V C 3.165 179.222 176.094 -0.061 0.000 1.050 257 V CA 2.482 64.752 62.300 -0.049 0.000 1.010 257 V CB -1.069 30.743 31.823 -0.018 0.000 0.637 257 V HN 0.385 nan 8.190 nan 0.000 0.444 258 T N 0.370 114.903 114.554 -0.035 0.000 2.720 258 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 258 T C 1.883 176.556 174.700 -0.044 0.000 1.037 258 T CA 2.075 64.156 62.100 -0.031 0.000 1.144 258 T CB -0.351 68.507 68.868 -0.016 0.000 0.864 258 T HN 0.399 nan 8.240 nan 0.000 0.444 259 L N 0.689 121.887 121.223 -0.042 0.000 2.027 259 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 259 L C 2.507 179.331 176.870 -0.077 0.000 1.074 259 L CA 1.521 56.336 54.840 -0.041 0.000 0.745 259 L CB -0.430 41.618 42.059 -0.018 0.000 0.898 259 L HN 0.117 nan 8.230 nan 0.000 0.433 260 S N -0.074 115.541 115.700 -0.141 0.000 2.356 260 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 260 S C 1.886 176.335 174.600 -0.253 0.000 1.032 260 S CA 1.613 59.632 58.200 -0.301 0.000 1.005 260 S CB -0.265 62.529 63.200 -0.677 0.000 0.867 260 S HN 0.435 nan 8.310 nan 0.000 0.449 261 K N 1.263 121.548 120.400 -0.192 0.000 2.155 261 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 261 K C 2.349 178.899 176.600 -0.083 0.000 1.052 261 K CA 1.015 57.221 56.287 -0.136 0.000 0.948 261 K CB -0.239 32.200 32.500 -0.103 0.000 0.728 261 K HN 0.329 nan 8.250 nan 0.000 0.448 262 A N 1.177 123.958 122.820 -0.065 0.000 1.929 262 A HA -0.013 4.306 4.320 -0.000 0.000 0.216 262 A C 2.352 179.915 177.584 -0.035 0.000 1.176 262 A CA 1.618 53.632 52.037 -0.039 0.000 0.628 262 A CB -0.797 18.186 19.000 -0.027 0.000 0.816 262 A HN 0.389 nan 8.150 nan 0.000 0.444 263 G N -0.183 108.592 108.800 -0.040 0.000 2.394 263 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.215 263 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.215 263 G C 1.542 176.431 174.900 -0.018 0.000 1.165 263 G CA 0.850 45.938 45.100 -0.020 0.000 0.784 263 G HN 0.393 nan 8.290 nan 0.000 0.535 264 L N -0.005 121.197 121.223 -0.036 0.000 2.042 264 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 264 L C 2.928 179.771 176.870 -0.046 0.000 1.076 264 L CA 1.576 56.394 54.840 -0.036 0.000 0.749 264 L CB -0.341 41.687 42.059 -0.051 0.000 0.893 264 L HN 0.205 nan 8.230 nan 0.000 0.432 265 R N 0.475 120.949 120.500 -0.044 0.000 2.081 265 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 265 R C 2.339 178.622 176.300 -0.028 0.000 1.131 265 R CA 1.427 57.506 56.100 -0.036 0.000 0.960 265 R CB -0.276 30.006 30.300 -0.030 0.000 0.856 265 R HN 0.292 nan 8.270 nan 0.000 0.436 266 L N 0.542 121.752 121.223 -0.021 0.000 2.131 266 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 266 L C 2.143 179.006 176.870 -0.012 0.000 1.092 266 L CA 1.412 56.245 54.840 -0.013 0.000 0.759 266 L CB -0.202 41.853 42.059 -0.007 0.000 0.903 266 L HN 0.357 nan 8.230 nan 0.000 0.435 267 Q N -0.534 119.256 119.800 -0.017 0.000 2.444 267 Q HA 0.067 4.406 4.340 -0.000 0.000 0.206 267 Q C 1.215 177.191 176.000 -0.041 0.000 0.948 267 Q CA 0.535 56.327 55.803 -0.018 0.000 0.946 267 Q CB 0.430 29.163 28.738 -0.009 0.000 1.027 267 Q HN 0.598 nan 8.270 nan 0.000 0.513 268 G N 1.383 110.157 108.800 -0.043 0.000 2.132 268 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.234 268 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.234 268 G C 0.035 174.892 174.900 -0.072 0.000 0.989 268 G CA -0.237 44.835 45.100 -0.047 0.000 0.676 268 G HN 0.330 nan 8.290 nan 0.000 0.522 269 I N 1.628 122.145 120.570 -0.089 0.000 2.503 269 I HA 0.247 4.417 4.170 -0.000 0.000 0.277 269 I C -0.134 175.940 176.117 -0.072 0.000 1.078 269 I CA -0.774 60.463 61.300 -0.106 0.000 1.184 269 I CB 1.131 39.022 38.000 -0.182 0.000 1.353 269 I HN 0.035 nan 8.210 nan 0.000 0.490 270 D N 5.065 125.433 120.400 -0.053 0.000 2.417 270 D HA 0.090 4.730 4.640 -0.000 0.000 0.250 270 D C 0.669 176.942 176.300 -0.044 0.000 1.166 270 D CA 0.272 54.248 54.000 -0.040 0.000 0.881 270 D CB 1.738 42.523 40.800 -0.025 0.000 1.164 270 D HN 0.371 nan 8.370 nan 0.000 0.467 271 V N 1.291 121.173 119.914 -0.052 0.000 3.078 271 V HA 0.481 4.600 4.120 -0.000 0.000 0.344 271 V C 0.907 176.963 176.094 -0.063 0.000 1.409 271 V CA 0.348 62.605 62.300 -0.072 0.000 1.146 271 V CB -0.099 31.662 31.823 -0.103 0.000 1.126 271 V HN 0.768 nan 8.190 nan 0.000 0.513 272 G N 1.191 109.981 108.800 -0.017 0.000 2.601 272 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.252 272 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.252 272 G C -0.761 174.159 174.900 0.034 0.000 1.294 272 G CA 0.501 45.620 45.100 0.032 0.000 0.912 272 G HN 0.609 nan 8.290 nan 0.000 0.574 273 D N 0.857 121.319 120.400 0.104 0.000 2.423 273 D HA 0.677 5.317 4.640 -0.000 0.000 0.235 273 D C -2.253 174.161 176.300 0.191 0.000 1.011 273 D CA -0.961 53.096 54.000 0.095 0.000 0.963 273 D CB 1.618 42.459 40.800 0.068 0.000 1.349 273 D HN 0.253 nan 8.370 nan 0.000 0.508 274 P HA 0.265 nan 4.420 nan 0.000 0.274 274 P C -0.441 176.948 177.300 0.148 0.000 1.237 274 P CA -0.302 62.907 63.100 0.181 0.000 0.793 274 P CB 0.756 32.503 31.700 0.079 0.000 0.977 275 R N 1.186 121.770 120.500 0.141 0.000 2.349 275 R HA 0.354 4.694 4.340 -0.000 0.000 0.299 275 R C 0.057 176.351 176.300 -0.010 0.000 1.027 275 R CA -0.877 55.210 56.100 -0.022 0.000 0.958 275 R CB 0.228 30.441 30.300 -0.145 0.000 1.047 275 R HN 0.471 nan 8.270 nan 0.000 0.468 276 L N 4.909 126.113 121.223 -0.033 0.000 2.543 276 L HA -0.025 4.315 4.340 -0.000 0.000 0.285 276 L C -0.883 175.967 176.870 -0.033 0.000 1.236 276 L CA -0.700 54.123 54.840 -0.029 0.000 0.871 276 L CB 0.374 42.412 42.059 -0.034 0.000 1.121 276 L HN 0.531 nan 8.230 nan 0.000 0.501 277 P HA -0.023 nan 4.420 nan 0.000 0.245 277 P C -0.118 177.172 177.300 -0.017 0.000 1.212 277 P CA 0.312 63.396 63.100 -0.026 0.000 0.774 277 P CB 0.327 32.008 31.700 -0.033 0.000 0.999 278 Q N 0.840 120.635 119.800 -0.009 0.000 2.368 278 Q HA 0.354 4.693 4.340 -0.000 0.000 0.237 278 Q C 0.378 176.382 176.000 0.006 0.000 0.987 278 Q CA -0.247 55.557 55.803 0.001 0.000 0.896 278 Q CB 1.566 30.313 28.738 0.015 0.000 1.241 278 Q HN 0.027 nan 8.270 nan 0.000 0.485 279 V N -2.936 116.981 119.914 0.006 0.000 3.007 279 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 279 V C -0.512 175.586 176.094 0.006 0.000 1.120 279 V CA -1.377 60.927 62.300 0.005 0.000 0.980 279 V CB 1.577 33.399 31.823 -0.001 0.000 1.033 279 V HN 0.842 nan 8.190 nan 0.000 0.429 280 A N 2.189 125.014 122.820 0.008 0.000 2.407 280 A HA 0.799 5.119 4.320 -0.000 0.000 0.248 280 A C 0.880 178.463 177.584 -0.002 0.000 1.082 280 A CA 0.162 52.202 52.037 0.004 0.000 0.785 280 A CB 0.248 19.253 19.000 0.007 0.000 1.020 280 A HN 2.403 nan 8.150 nan 0.000 0.489 281 A N 2.046 124.862 122.820 -0.006 0.000 2.565 281 A HA 0.448 4.768 4.320 -0.000 0.000 0.237 281 A C 1.111 178.692 177.584 -0.004 0.000 1.053 281 A CA 0.638 52.672 52.037 -0.006 0.000 0.755 281 A CB -0.671 18.324 19.000 -0.009 0.000 0.980 281 A HN 1.651 nan 8.150 nan 0.000 0.506 282 T N 1.035 115.587 114.554 -0.003 0.000 2.766 282 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 282 T C -1.709 172.990 174.700 -0.003 0.000 1.024 282 T CA -0.949 61.150 62.100 -0.003 0.000 1.018 282 T CB 0.310 69.177 68.868 -0.002 0.000 1.002 282 T HN 0.355 nan 8.240 nan 0.000 0.532 283 P HA -0.136 nan 4.420 nan 0.000 0.213 283 P C 1.590 178.889 177.300 -0.002 0.000 1.170 283 P CA 1.208 64.307 63.100 -0.002 0.000 0.902 283 P CB 0.015 31.714 31.700 -0.002 0.000 0.789 284 E N -0.097 120.102 120.200 -0.001 0.000 2.085 284 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 284 E C 2.116 178.716 176.600 -0.001 0.000 0.994 284 E CA 1.634 58.033 56.400 -0.001 0.000 0.801 284 E CB -0.849 28.851 29.700 -0.000 0.000 0.743 284 E HN 0.261 nan 8.360 nan 0.000 0.453 285 Q N -0.393 119.406 119.800 -0.002 0.000 2.084 285 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 285 Q C 2.360 178.358 176.000 -0.003 0.000 0.978 285 Q CA 1.619 57.421 55.803 -0.002 0.000 0.844 285 Q CB -0.166 28.570 28.738 -0.003 0.000 0.898 285 Q HN 0.396 nan 8.270 nan 0.000 0.426 286 I N 0.543 121.111 120.570 -0.004 0.000 2.179 286 I HA -0.277 3.892 4.170 -0.000 0.000 0.242 286 I C 1.695 177.810 176.117 -0.002 0.000 1.088 286 I CA 1.099 62.397 61.300 -0.004 0.000 1.357 286 I CB -0.235 37.763 38.000 -0.005 0.000 1.051 286 I HN 0.171 nan 8.210 nan 0.000 0.409 287 D N 0.992 121.391 120.400 -0.001 0.000 2.127 287 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 287 D C 2.211 178.511 176.300 0.001 0.000 1.000 287 D CA 1.952 55.952 54.000 0.000 0.000 0.839 287 D CB -0.130 40.670 40.800 0.000 0.000 0.955 287 D HN 0.344 nan 8.370 nan 0.000 0.446 288 A N -0.107 122.714 122.820 0.001 0.000 1.902 288 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 288 A C 2.086 179.672 177.584 0.002 0.000 1.181 288 A CA 1.131 53.169 52.037 0.002 0.000 0.623 288 A CB -0.776 18.225 19.000 0.001 0.000 0.818 288 A HN 0.306 nan 8.150 nan 0.000 0.443 289 L N -0.023 121.200 121.223 0.001 0.000 2.012 289 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 289 L C 2.640 179.512 176.870 0.004 0.000 1.073 289 L CA 2.294 57.135 54.840 0.002 0.000 0.748 289 L CB -0.933 41.125 42.059 -0.002 0.000 0.891 289 L HN 0.345 nan 8.230 nan 0.000 0.431 290 A N -0.582 122.239 122.820 0.003 0.000 1.940 290 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 290 A C 2.444 180.031 177.584 0.006 0.000 1.176 290 A CA 1.859 53.899 52.037 0.004 0.000 0.631 290 A CB -1.124 17.877 19.000 0.003 0.000 0.814 290 A HN 0.598 nan 8.150 nan 0.000 0.446 291 A N -0.217 122.606 122.820 0.005 0.000 1.930 291 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 291 A C 1.810 179.399 177.584 0.008 0.000 1.175 291 A CA 1.739 53.780 52.037 0.006 0.000 0.627 291 A CB -0.460 18.543 19.000 0.005 0.000 0.815 291 A HN 0.472 nan 8.150 nan 0.000 0.443 292 D N -0.293 120.111 120.400 0.008 0.000 2.097 292 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 292 D C 2.069 178.377 176.300 0.013 0.000 0.984 292 D CA 1.401 55.407 54.000 0.010 0.000 0.826 292 D CB -0.336 40.470 40.800 0.009 0.000 0.973 292 D HN 0.482 nan 8.370 nan 0.000 0.460 293 M N 0.287 119.895 119.600 0.013 0.000 2.108 293 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 293 M C 2.296 178.607 176.300 0.017 0.000 1.066 293 M CA 1.300 56.611 55.300 0.017 0.000 1.107 293 M CB -0.156 32.454 32.600 0.017 0.000 1.356 293 M HN -0.090 nan 8.290 nan 0.000 0.406 294 R N 0.267 120.775 120.500 0.014 0.000 2.091 294 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 294 R C 2.353 178.661 176.300 0.014 0.000 1.136 294 R CA 1.642 57.750 56.100 0.013 0.000 0.959 294 R CB -0.623 29.683 30.300 0.011 0.000 0.856 294 R HN 0.405 nan 8.270 nan 0.000 0.437 295 A N 0.866 123.694 122.820 0.013 0.000 2.019 295 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 295 A C 2.012 179.605 177.584 0.015 0.000 1.164 295 A CA 1.591 53.636 52.037 0.013 0.000 0.644 295 A CB -0.232 18.775 19.000 0.011 0.000 0.805 295 A HN 0.387 nan 8.150 nan 0.000 0.449 296 A N -1.228 121.602 122.820 0.017 0.000 2.379 296 A HA 0.453 4.773 4.320 -0.000 0.000 0.236 296 A C 0.997 178.595 177.584 0.024 0.000 1.272 296 A CA 0.743 52.792 52.037 0.021 0.000 0.886 296 A CB -0.628 18.385 19.000 0.022 0.000 0.962 296 A HN 0.860 nan 8.150 nan 0.000 0.504 297 S N -1.345 114.368 115.700 0.022 0.000 3.549 297 S HA -0.187 4.282 4.470 -0.000 0.000 0.366 297 S C 0.760 175.377 174.600 0.028 0.000 1.012 297 S CA 0.978 59.192 58.200 0.023 0.000 1.141 297 S CB -2.377 60.836 63.200 0.023 0.000 0.910 297 S HN 1.669 nan 8.310 nan 0.000 0.471 298 V N -2.924 117.008 119.914 0.030 0.000 3.276 298 V HA 0.770 4.890 4.120 -0.000 0.000 0.319 298 V C -0.118 175.997 176.094 0.034 0.000 1.427 298 V CA -0.170 62.153 62.300 0.038 0.000 1.102 298 V CB 0.797 32.648 31.823 0.046 0.000 1.020 298 V HN 0.394 nan 8.190 nan 0.000 0.456 299 L N 0.891 122.130 121.223 0.026 0.000 2.565 299 L HA 0.608 4.948 4.340 -0.000 0.000 0.261 299 L C -0.063 176.817 176.870 0.017 0.000 0.932 299 L CA -0.476 54.376 54.840 0.020 0.000 0.878 299 L CB 2.242 44.311 42.059 0.016 0.000 1.333 299 L HN 0.165 nan 8.230 nan 0.000 0.409 300 R N 0.000 120.509 120.500 0.015 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 56.107 56.100 0.012 0.000 0.921 300 R CB 0.000 30.307 30.300 0.011 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535