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 2v6i_1_A DATA FIRST_RESID 2 DATA SEQUENCE RELTVLDLHP GAGKTRRVLP QLVREAVKKR LRTVILAPTR VVASEMYEAL DATA SEQUENCE RGEPIRYMXX XXXXXXXGNE IVDFMCHSTF TMKLLQGVRV PNYNLYIMDE DATA SEQUENCE AHFLDPASVA ARGYIETRVS MGDAGAIFMT ATPPGTTEAF PPSNSPIIDE DATA SEQUENCE ETRIPDKAWN SGYEWITEFD GRTVWFVHSI KQGAEIGTCL QKAGKKVLYL DATA SEQUENCE NRKTFESEYP KCKSEKWDFV ITTDISEMGA NFKADRVIDP RKTIKPILLD DATA SEQUENCE GRVSMQGPIA ITPASAAQRR GRIGRNPEKL GDIYAYSGNV SSDNEGHVSW DATA SEQUENCE TEARMLLDNV HVQGGVVAQL YTPEREKTEA YEGEFKLKTN QRKVFSELIR DATA SEQUENCE TGDLPVWLAF QVASANVEYH DRKWCFDGPN EHLLLENNQE IEVWTRQGQR DATA SEQUENCE RVLKPRWLDG RITSDHLNLK SFKEFASGKR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.296 176.300 -0.006 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.300 30.300 0.000 0.000 0.687 3 E N 0.497 120.689 120.200 -0.014 0.000 2.317 3 E HA 0.398 4.747 4.350 -0.002 0.000 0.270 3 E C -1.546 175.015 176.600 -0.064 0.000 0.885 3 E CA -0.876 55.505 56.400 -0.033 0.000 0.760 3 E CB 1.914 31.598 29.700 -0.027 0.000 1.227 3 E HN 0.064 nan 8.360 nan 0.000 0.434 4 L N 3.634 124.796 121.223 -0.101 0.000 2.270 4 L HA 0.347 4.686 4.340 -0.002 0.000 0.286 4 L C -0.907 175.865 176.870 -0.162 0.000 1.059 4 L CA 0.165 54.883 54.840 -0.204 0.000 0.839 4 L CB 0.548 42.432 42.059 -0.291 0.000 1.221 4 L HN 0.393 nan 8.230 nan 0.000 0.431 5 T N 4.580 119.052 114.554 -0.137 0.000 2.771 5 T HA 0.435 4.784 4.350 -0.002 0.000 0.291 5 T C -0.112 174.553 174.700 -0.058 0.000 0.954 5 T CA -0.322 61.737 62.100 -0.069 0.000 1.045 5 T CB 1.131 69.980 68.868 -0.031 0.000 0.917 5 T HN 0.310 nan 8.240 nan 0.000 0.484 6 V N 5.850 125.763 119.914 -0.001 0.000 2.333 6 V HA 0.335 4.454 4.120 -0.002 0.000 0.274 6 V C -0.132 176.005 176.094 0.071 0.000 1.028 6 V CA -0.914 61.430 62.300 0.073 0.000 0.851 6 V CB 0.434 32.333 31.823 0.127 0.000 1.000 6 V HN 0.726 nan 8.190 nan 0.000 0.456 7 L N 3.315 124.586 121.223 0.080 0.000 2.283 7 L HA 0.602 4.941 4.340 -0.002 0.000 0.281 7 L C 0.117 177.026 176.870 0.066 0.000 1.033 7 L CA -0.692 54.183 54.840 0.059 0.000 0.848 7 L CB 0.855 42.937 42.059 0.038 0.000 1.226 7 L HN 0.599 nan 8.230 nan 0.000 0.429 8 D N 4.449 124.887 120.400 0.062 0.000 2.346 8 D HA 0.232 4.871 4.640 -0.002 0.000 0.260 8 D C -0.564 175.755 176.300 0.030 0.000 1.252 8 D CA 0.126 54.161 54.000 0.058 0.000 0.895 8 D CB 1.345 42.182 40.800 0.062 0.000 1.097 8 D HN 0.585 nan 8.370 nan 0.000 0.489 9 L N 2.986 124.212 121.223 0.005 0.000 2.372 9 L HA 0.222 4.561 4.340 -0.002 0.000 0.274 9 L C 0.156 176.973 176.870 -0.090 0.000 0.988 9 L CA -1.286 53.508 54.840 -0.077 0.000 0.833 9 L CB 1.415 43.416 42.059 -0.097 0.000 1.236 9 L HN 0.506 nan 8.230 nan 0.000 0.410 10 H N 2.447 121.522 119.070 0.008 0.000 2.836 10 H HA 0.249 4.804 4.556 -0.002 0.000 0.368 10 H C -2.584 172.743 175.328 -0.002 0.000 1.164 10 H CA -1.973 54.072 56.048 -0.004 0.000 1.425 10 H CB -0.360 29.400 29.762 -0.003 0.000 1.414 10 H HN 0.250 nan 8.280 nan 0.000 0.614 11 P HA 0.061 nan 4.420 nan 0.000 0.265 11 P C 1.018 178.441 177.300 0.204 0.000 1.193 11 P CA 1.609 64.780 63.100 0.119 0.000 0.765 11 P CB 0.734 32.482 31.700 0.079 0.000 0.823 12 G N 2.543 111.405 108.800 0.102 0.000 2.225 12 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.254 12 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.254 12 G C 1.103 176.026 174.900 0.038 0.000 0.988 12 G CA 0.313 45.477 45.100 0.106 0.000 0.625 12 G HN 0.697 nan 8.290 nan 0.000 0.527 13 A N 0.437 123.169 122.820 -0.147 0.000 2.216 13 A HA 0.495 4.814 4.320 -0.002 0.000 0.214 13 A C 2.514 180.024 177.584 -0.124 0.000 1.160 13 A CA 1.952 53.814 52.037 -0.291 0.000 0.725 13 A CB -0.678 17.928 19.000 -0.657 0.000 0.784 13 A HN 2.542 nan 8.150 nan 0.000 0.472 14 G N -0.367 108.393 108.800 -0.067 0.000 2.248 14 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.263 14 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.263 14 G C 0.627 175.501 174.900 -0.043 0.000 1.082 14 G CA 0.619 45.697 45.100 -0.038 0.000 0.863 14 G HN 0.539 nan 8.290 nan 0.000 0.495 15 K N -0.920 119.452 120.400 -0.046 0.000 2.059 15 K HA -0.141 4.178 4.320 -0.002 0.000 0.212 15 K C 2.588 179.172 176.600 -0.028 0.000 1.050 15 K CA 2.170 58.436 56.287 -0.033 0.000 0.927 15 K CB -0.178 32.311 32.500 -0.019 0.000 0.714 15 K HN 0.429 nan 8.250 nan 0.000 0.447 16 T N -0.058 114.480 114.554 -0.026 0.000 2.939 16 T HA 0.009 4.358 4.350 -0.002 0.000 0.254 16 T C 1.854 176.530 174.700 -0.040 0.000 1.041 16 T CA 0.797 62.876 62.100 -0.034 0.000 1.142 16 T CB 0.001 68.852 68.868 -0.028 0.000 0.874 16 T HN 0.067 nan 8.240 nan 0.000 0.452 17 R N 0.811 121.292 120.500 -0.030 0.000 2.119 17 R HA 0.117 4.456 4.340 -0.002 0.000 0.222 17 R C 2.392 178.674 176.300 -0.031 0.000 1.088 17 R CA 1.037 57.118 56.100 -0.030 0.000 0.984 17 R CB 0.101 30.390 30.300 -0.018 0.000 0.884 17 R HN 0.439 nan 8.270 nan 0.000 0.447 18 R N -2.015 118.467 120.500 -0.029 0.000 2.197 18 R HA 0.161 4.500 4.340 -0.002 0.000 0.188 18 R C 1.524 177.808 176.300 -0.028 0.000 1.015 18 R CA 0.334 56.418 56.100 -0.027 0.000 1.132 18 R CB -0.272 30.015 30.300 -0.021 0.000 1.134 18 R HN -0.076 nan 8.270 nan 0.000 0.560 19 V N 1.911 121.807 119.914 -0.030 0.000 2.307 19 V HA -0.158 3.961 4.120 -0.002 0.000 0.245 19 V C 2.342 178.421 176.094 -0.026 0.000 1.045 19 V CA 1.628 63.912 62.300 -0.026 0.000 1.024 19 V CB -0.546 31.261 31.823 -0.027 0.000 0.651 19 V HN 0.284 nan 8.190 nan 0.000 0.449 20 L N 1.063 122.267 121.223 -0.032 0.000 2.012 20 L HA -0.094 4.245 4.340 -0.002 0.000 0.210 20 L C -0.115 176.729 176.870 -0.043 0.000 1.073 20 L CA 2.553 57.370 54.840 -0.039 0.000 0.748 20 L CB -1.792 40.235 42.059 -0.053 0.000 0.891 20 L HN 0.255 nan 8.230 nan 0.000 0.431 21 P HA -0.199 nan 4.420 nan 0.000 0.215 21 P C 1.517 178.798 177.300 -0.032 0.000 1.153 21 P CA 1.541 64.615 63.100 -0.042 0.000 0.853 21 P CB -0.063 31.611 31.700 -0.042 0.000 0.788 22 Q N -0.672 119.112 119.800 -0.026 0.000 2.030 22 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 22 Q C 2.226 178.215 176.000 -0.019 0.000 0.986 22 Q CA 1.349 57.140 55.803 -0.020 0.000 0.843 22 Q CB -0.870 27.858 28.738 -0.017 0.000 0.904 22 Q HN 0.271 nan 8.270 nan 0.000 0.420 23 L N 0.000 121.211 121.223 -0.020 0.000 2.042 23 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 23 L C 2.405 179.261 176.870 -0.022 0.000 1.076 23 L CA 0.868 55.697 54.840 -0.018 0.000 0.749 23 L CB -0.584 41.466 42.059 -0.015 0.000 0.893 23 L HN 0.124 nan 8.230 nan 0.000 0.432 24 V N -0.252 119.644 119.914 -0.030 0.000 2.358 24 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 24 V C 2.618 178.696 176.094 -0.027 0.000 1.047 24 V CA 1.678 63.957 62.300 -0.035 0.000 1.035 24 V CB -0.605 31.190 31.823 -0.047 0.000 0.658 24 V HN 0.396 nan 8.190 nan 0.000 0.452 25 R N -0.170 120.316 120.500 -0.024 0.000 2.091 25 R HA -0.220 4.119 4.340 -0.002 0.000 0.238 25 R C 2.420 178.712 176.300 -0.014 0.000 1.136 25 R CA 1.914 58.003 56.100 -0.018 0.000 0.959 25 R CB -0.360 29.930 30.300 -0.017 0.000 0.856 25 R HN 0.653 nan 8.270 nan 0.000 0.437 26 E N 0.498 120.690 120.200 -0.013 0.000 2.058 26 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 26 E C 1.900 178.494 176.600 -0.010 0.000 0.997 26 E CA 1.380 57.774 56.400 -0.010 0.000 0.801 26 E CB -0.054 29.641 29.700 -0.010 0.000 0.746 26 E HN 0.385 nan 8.360 nan 0.000 0.450 27 A N 0.403 123.215 122.820 -0.014 0.000 1.930 27 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 27 A C 2.390 179.968 177.584 -0.011 0.000 1.175 27 A CA 1.200 53.228 52.037 -0.013 0.000 0.627 27 A CB -0.520 18.468 19.000 -0.021 0.000 0.815 27 A HN 0.237 nan 8.150 nan 0.000 0.443 28 V N 0.045 119.951 119.914 -0.012 0.000 2.295 28 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 28 V C 2.484 178.575 176.094 -0.006 0.000 1.049 28 V CA 2.422 64.717 62.300 -0.009 0.000 1.024 28 V CB -0.607 31.209 31.823 -0.012 0.000 0.648 28 V HN 0.556 nan 8.190 nan 0.000 0.447 29 K N -0.060 120.337 120.400 -0.006 0.000 2.063 29 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 29 K C 2.007 178.605 176.600 -0.003 0.000 1.048 29 K CA 1.492 57.777 56.287 -0.004 0.000 0.928 29 K CB -0.196 32.301 32.500 -0.005 0.000 0.713 29 K HN 0.369 nan 8.250 nan 0.000 0.442 30 K N 0.317 120.715 120.400 -0.003 0.000 2.525 30 K HA 0.066 4.385 4.320 -0.002 0.000 0.192 30 K C -0.076 176.523 176.600 -0.000 0.000 1.029 30 K CA 0.028 56.314 56.287 -0.002 0.000 1.029 30 K CB 0.262 32.760 32.500 -0.002 0.000 0.814 30 K HN 0.036 nan 8.250 nan 0.000 0.503 31 R N 0.759 121.259 120.500 -0.000 0.000 3.516 31 R HA -0.173 4.166 4.340 -0.002 0.000 0.271 31 R C -0.840 175.462 176.300 0.004 0.000 1.098 31 R CA 0.557 56.659 56.100 0.002 0.000 0.732 31 R CB -2.360 27.942 30.300 0.003 0.000 1.152 31 R HN 0.260 nan 8.270 nan 0.000 0.455 32 L N 1.047 122.272 121.223 0.003 0.000 2.331 32 L HA 0.275 4.614 4.340 -0.002 0.000 0.278 32 L C 1.111 177.989 176.870 0.014 0.000 1.106 32 L CA -0.593 54.250 54.840 0.005 0.000 0.824 32 L CB 0.812 42.869 42.059 -0.003 0.000 1.142 32 L HN -0.092 nan 8.230 nan 0.000 0.443 33 R N 2.186 122.704 120.500 0.029 0.000 2.296 33 R HA 0.258 4.597 4.340 -0.002 0.000 0.323 33 R C -0.959 175.415 176.300 0.123 0.000 1.067 33 R CA 0.181 56.327 56.100 0.077 0.000 0.946 33 R CB 0.313 30.648 30.300 0.058 0.000 0.991 33 R HN 0.571 nan 8.270 nan 0.000 0.448 34 T N 3.447 118.063 114.554 0.103 0.000 2.861 34 T HA 0.421 4.770 4.350 -0.002 0.000 0.287 34 T C -1.353 173.147 174.700 -0.333 0.000 1.003 34 T CA -0.646 61.395 62.100 -0.098 0.000 0.977 34 T CB 1.856 70.678 68.868 -0.077 0.000 0.996 34 T HN 0.357 nan 8.240 nan 0.000 0.448 35 V N 4.235 123.710 119.914 -0.732 0.000 2.555 35 V HA 0.655 4.774 4.120 -0.002 0.000 0.302 35 V C -1.119 174.799 176.094 -0.294 0.000 1.038 35 V CA -0.981 60.888 62.300 -0.718 0.000 0.887 35 V CB 1.235 32.267 31.823 -1.319 0.000 0.991 35 V HN 0.827 nan 8.190 nan 0.000 0.434 36 I N 7.147 127.672 120.570 -0.075 0.000 2.354 36 I HA 0.436 4.605 4.170 -0.002 0.000 0.292 36 I C -0.696 175.539 176.117 0.197 0.000 0.989 36 I CA -0.404 60.951 61.300 0.092 0.000 1.188 36 I CB 1.591 39.691 38.000 0.167 0.000 1.342 36 I HN 0.359 nan 8.210 nan 0.000 0.457 37 L N 6.577 127.857 121.223 0.095 0.000 2.294 37 L HA 0.643 4.982 4.340 -0.002 0.000 0.283 37 L C 0.185 177.245 176.870 0.316 0.000 1.015 37 L CA -0.485 54.410 54.840 0.091 0.000 0.831 37 L CB 1.449 43.383 42.059 -0.209 0.000 1.217 37 L HN 0.654 nan 8.230 nan 0.000 0.420 38 A N 5.616 128.631 122.820 0.325 0.000 2.310 38 A HA 0.607 4.926 4.320 -0.002 0.000 0.299 38 A C -1.618 175.854 177.584 -0.185 0.000 1.147 38 A CA -1.405 50.754 52.037 0.202 0.000 0.818 38 A CB 0.508 19.708 19.000 0.334 0.000 1.096 38 A HN 0.552 nan 8.150 nan 0.000 0.495 39 P HA -0.044 nan 4.420 nan 0.000 0.219 39 P C 0.575 177.636 177.300 -0.400 0.000 1.150 39 P CA 1.836 64.426 63.100 -0.850 0.000 0.814 39 P CB -0.006 31.183 31.700 -0.852 0.000 0.787 40 T N -5.003 109.383 114.554 -0.280 0.000 2.864 40 T HA 0.432 4.781 4.350 -0.002 0.000 0.299 40 T C 0.912 175.546 174.700 -0.110 0.000 1.166 40 T CA -0.922 61.060 62.100 -0.197 0.000 1.007 40 T CB 1.970 70.673 68.868 -0.275 0.000 1.219 40 T HN -0.204 nan 8.240 nan 0.000 0.506 41 R N 0.262 120.708 120.500 -0.089 0.000 2.120 41 R HA -0.004 4.335 4.340 -0.002 0.000 0.234 41 R C 2.164 178.460 176.300 -0.006 0.000 1.123 41 R CA 1.310 57.387 56.100 -0.039 0.000 0.975 41 R CB -0.773 29.505 30.300 -0.038 0.000 0.866 41 R HN 0.529 nan 8.270 nan 0.000 0.446 42 V N 0.236 120.117 119.914 -0.054 0.000 2.307 42 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 42 V C 2.281 178.375 176.094 -0.000 0.000 1.045 42 V CA 1.496 63.780 62.300 -0.028 0.000 1.024 42 V CB -0.324 31.422 31.823 -0.128 0.000 0.651 42 V HN 0.108 nan 8.190 nan 0.000 0.449 43 V N 0.465 120.357 119.914 -0.037 0.000 2.343 43 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 43 V C 2.753 178.925 176.094 0.129 0.000 1.051 43 V CA 1.949 64.254 62.300 0.008 0.000 1.036 43 V CB -1.189 30.608 31.823 -0.044 0.000 0.654 43 V HN 0.554 nan 8.190 nan 0.000 0.451 44 A N 0.032 122.993 122.820 0.235 0.000 1.873 44 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 44 A C 2.489 180.288 177.584 0.358 0.000 1.193 44 A CA 2.626 55.006 52.037 0.572 0.000 0.629 44 A CB -0.911 18.306 19.000 0.360 0.000 0.826 44 A HN 0.538 nan 8.150 nan 0.000 0.447 45 S N -0.345 115.470 115.700 0.192 0.000 2.382 45 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 45 S C 1.807 176.500 174.600 0.155 0.000 1.027 45 S CA 1.494 59.784 58.200 0.150 0.000 0.991 45 S CB -0.363 62.896 63.200 0.099 0.000 0.823 45 S HN 0.694 nan 8.310 nan 0.000 0.469 46 E N 0.908 121.167 120.200 0.099 0.000 2.085 46 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 46 E C 2.099 178.700 176.600 0.003 0.000 0.994 46 E CA 1.245 57.677 56.400 0.052 0.000 0.801 46 E CB -0.232 29.488 29.700 0.035 0.000 0.743 46 E HN 0.503 nan 8.360 nan 0.000 0.453 47 M N -0.277 119.307 119.600 -0.027 0.000 2.086 47 M HA -0.182 4.297 4.480 -0.002 0.000 0.261 47 M C 2.321 178.551 176.300 -0.116 0.000 1.067 47 M CA 1.410 56.621 55.300 -0.148 0.000 1.116 47 M CB -0.455 31.910 32.600 -0.391 0.000 1.348 47 M HN 0.194 nan 8.290 nan 0.000 0.407 48 Y N 1.633 121.839 120.300 -0.157 0.000 2.069 48 Y HA -0.315 4.234 4.550 -0.001 0.000 0.278 48 Y C 2.040 177.899 175.900 -0.068 0.000 1.175 48 Y CA 2.144 60.165 58.100 -0.132 0.000 1.134 48 Y CB -0.582 37.653 38.460 -0.374 0.000 0.965 48 Y HN 0.249 nan 8.280 nan 0.000 0.498 49 E N 0.063 120.040 120.200 -0.372 0.000 2.070 49 E HA -0.258 4.091 4.350 -0.002 0.000 0.197 49 E C 2.313 178.748 176.600 -0.274 0.000 1.004 49 E CA 1.195 57.362 56.400 -0.389 0.000 0.805 49 E CB -0.438 29.193 29.700 -0.115 0.000 0.744 49 E HN 0.623 nan 8.360 nan 0.000 0.451 50 A N 0.341 123.060 122.820 -0.169 0.000 2.121 50 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 50 A C 1.778 179.287 177.584 -0.125 0.000 1.154 50 A CA 0.896 52.861 52.037 -0.121 0.000 0.679 50 A CB -0.057 18.890 19.000 -0.088 0.000 0.795 50 A HN 0.152 nan 8.150 nan 0.000 0.458 51 L N -0.802 120.330 121.223 -0.151 0.000 3.014 51 L HA 0.202 4.541 4.340 -0.002 0.000 0.263 51 L C 0.357 177.180 176.870 -0.079 0.000 1.207 51 L CA -0.494 54.292 54.840 -0.090 0.000 1.017 51 L CB 0.209 42.239 42.059 -0.049 0.000 1.360 51 L HN 0.169 nan 8.230 nan 0.000 0.560 52 R N 0.435 120.823 120.500 -0.186 0.000 2.585 52 R HA 0.235 4.574 4.340 -0.002 0.000 0.275 52 R C 1.261 177.529 176.300 -0.053 0.000 1.018 52 R CA 1.108 57.114 56.100 -0.156 0.000 1.072 52 R CB 0.390 30.544 30.300 -0.244 0.000 0.953 52 R HN 0.343 nan 8.270 nan 0.000 0.419 53 G N 1.984 110.785 108.800 0.001 0.000 2.420 53 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.221 53 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.221 53 G C 0.028 174.938 174.900 0.017 0.000 1.117 53 G CA -0.019 45.087 45.100 0.010 0.000 0.657 53 G HN 0.536 nan 8.290 nan 0.000 0.512 54 E N 3.009 123.213 120.200 0.008 0.000 2.442 54 E HA 0.403 4.752 4.350 -0.002 0.000 0.262 54 E C -1.833 174.772 176.600 0.007 0.000 1.004 54 E CA -1.009 55.390 56.400 -0.001 0.000 0.928 54 E CB 0.664 30.353 29.700 -0.019 0.000 0.937 54 E HN 0.317 nan 8.360 nan 0.000 0.446 55 P HA 0.152 nan 4.420 nan 0.000 0.244 55 P C -0.749 176.520 177.300 -0.052 0.000 1.769 55 P CA 0.300 63.395 63.100 -0.009 0.000 1.102 55 P CB -0.257 31.441 31.700 -0.003 0.000 1.937 56 I N 2.427 122.932 120.570 -0.108 0.000 2.474 56 I HA 0.381 4.550 4.170 -0.002 0.000 0.294 56 I C 0.639 176.516 176.117 -0.400 0.000 1.005 56 I CA -1.220 59.909 61.300 -0.286 0.000 1.113 56 I CB 2.286 40.019 38.000 -0.445 0.000 1.289 56 I HN -0.017 nan 8.210 nan 0.000 0.436 57 R N 5.684 126.016 120.500 -0.280 0.000 2.204 57 R HA 0.325 4.664 4.340 -0.002 0.000 0.341 57 R C -1.762 174.451 176.300 -0.144 0.000 1.035 57 R CA -0.270 55.742 56.100 -0.145 0.000 0.887 57 R CB 0.048 30.339 30.300 -0.015 0.000 1.114 57 R HN 0.292 nan 8.270 nan 0.000 0.473 58 Y N 5.282 125.675 120.300 0.156 0.000 2.327 58 Y HA 0.358 4.907 4.550 -0.002 0.000 0.336 58 Y C 0.519 176.448 175.900 0.049 0.000 1.035 58 Y CA -0.394 57.806 58.100 0.166 0.000 1.165 58 Y CB 1.021 39.586 38.460 0.175 0.000 1.181 58 Y HN 0.298 nan 8.280 nan 0.000 0.494 70 N N 0.591 119.303 118.700 0.020 0.000 2.622 70 N HA 0.021 4.761 4.740 -0.002 0.000 0.213 70 N C -0.503 175.016 175.510 0.015 0.000 1.037 70 N CA 1.272 54.332 53.050 0.017 0.000 0.999 70 N CB 0.375 38.870 38.487 0.013 0.000 1.342 70 N HN 0.757 nan 8.380 nan 0.000 0.465 71 E N 0.724 120.930 120.200 0.011 0.000 7.586 71 E HA -0.179 4.170 4.350 -0.002 0.000 0.459 71 E C 0.104 176.713 176.600 0.015 0.000 0.356 71 E CA 0.944 57.347 56.400 0.006 0.000 0.644 71 E CB -1.428 28.267 29.700 -0.009 0.000 0.967 71 E HN 0.608 nan 8.360 nan 0.000 0.271 72 I N -0.546 120.033 120.570 0.016 0.000 4.018 72 I HA 0.317 4.486 4.170 -0.002 0.000 0.337 72 I C 0.617 176.766 176.117 0.052 0.000 1.327 72 I CA -0.514 60.806 61.300 0.033 0.000 1.100 72 I CB 1.026 39.040 38.000 0.024 0.000 1.025 72 I HN 0.259 nan 8.210 nan 0.000 0.396 73 V N 2.485 122.413 119.914 0.023 0.000 2.378 73 V HA 0.475 4.594 4.120 -0.002 0.000 0.288 73 V C -1.247 174.847 176.094 0.000 0.000 1.016 73 V CA -0.293 62.008 62.300 0.003 0.000 0.840 73 V CB 1.533 33.334 31.823 -0.037 0.000 0.994 73 V HN 0.144 nan 8.190 nan 0.000 0.431 74 D N 5.483 125.904 120.400 0.034 0.000 2.268 74 D HA 0.497 5.136 4.640 -0.002 0.000 0.249 74 D C -0.943 175.405 176.300 0.081 0.000 1.008 74 D CA 0.183 54.218 54.000 0.059 0.000 0.939 74 D CB 2.062 42.966 40.800 0.174 0.000 1.170 74 D HN 0.540 nan 8.370 nan 0.000 0.468 75 F N 1.817 121.731 119.950 -0.061 0.000 2.573 75 F HA 0.495 5.021 4.527 -0.002 0.000 0.316 75 F C -1.328 174.520 175.800 0.082 0.000 1.148 75 F CA -0.645 57.351 58.000 -0.007 0.000 0.940 75 F CB 0.939 39.945 39.000 0.010 0.000 1.214 75 F HN 0.343 nan 8.300 nan 0.000 0.448 76 M N 4.736 123.924 119.600 -0.687 0.000 2.813 76 M HA 0.593 5.072 4.480 -0.002 0.000 0.270 76 M C -1.678 174.393 176.300 -0.381 0.000 1.267 76 M CA -0.688 54.291 55.300 -0.536 0.000 0.822 76 M CB 1.729 34.247 32.600 -0.137 0.000 1.671 76 M HN 0.484 nan 8.290 nan 0.000 0.468 77 C N 1.412 120.592 119.300 -0.199 0.000 2.580 77 C HA 0.277 4.736 4.460 -0.002 0.000 0.371 77 C C 1.766 176.838 174.990 0.135 0.000 1.308 77 C CA -0.103 58.890 59.018 -0.042 0.000 2.428 77 C CB -0.209 27.496 27.740 -0.059 0.000 2.529 77 C HN 0.944 nan 8.230 nan 0.000 0.657 78 H N 0.982 120.057 119.070 0.008 0.000 2.387 78 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 78 H C 2.363 177.738 175.328 0.078 0.000 1.099 78 H CA 2.241 58.312 56.048 0.038 0.000 1.315 78 H CB -0.629 29.154 29.762 0.035 0.000 1.380 78 H HN 0.785 nan 8.280 nan 0.000 0.513 79 S N -0.750 115.046 115.700 0.159 0.000 2.395 79 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 79 S C 2.123 176.747 174.600 0.041 0.000 1.027 79 S CA 1.241 59.478 58.200 0.062 0.000 0.965 79 S CB -0.571 62.636 63.200 0.011 0.000 0.812 79 S HN 0.356 nan 8.310 nan 0.000 0.482 80 T N 2.104 116.689 114.554 0.052 0.000 2.708 80 T HA -0.031 4.318 4.350 -0.002 0.000 0.266 80 T C 1.275 176.017 174.700 0.068 0.000 1.037 80 T CA 1.509 63.630 62.100 0.035 0.000 1.146 80 T CB -0.674 68.205 68.868 0.017 0.000 0.865 80 T HN 0.419 nan 8.240 nan 0.000 0.435 81 F N 2.059 121.993 119.950 -0.026 0.000 2.043 81 F HA -0.229 4.297 4.527 -0.002 0.000 0.297 81 F C 2.796 178.551 175.800 -0.076 0.000 1.121 81 F CA 2.143 60.127 58.000 -0.026 0.000 1.199 81 F CB -0.929 38.065 39.000 -0.011 0.000 0.968 81 F HN 0.211 nan 8.300 nan 0.000 0.478 82 T N -1.066 113.466 114.554 -0.037 0.000 2.951 82 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 82 T C 1.871 176.456 174.700 -0.191 0.000 1.073 82 T CA 1.252 63.230 62.100 -0.204 0.000 1.134 82 T CB -0.349 68.485 68.868 -0.057 0.000 0.884 82 T HN 0.321 nan 8.240 nan 0.000 0.479 83 M N 1.100 120.625 119.600 -0.125 0.000 2.132 83 M HA 0.157 4.636 4.480 -0.002 0.000 0.263 83 M C 2.061 178.279 176.300 -0.136 0.000 1.065 83 M CA 1.676 56.902 55.300 -0.124 0.000 1.122 83 M CB -0.456 32.087 32.600 -0.094 0.000 1.365 83 M HN 0.181 nan 8.290 nan 0.000 0.411 84 K N -0.258 120.054 120.400 -0.147 0.000 2.032 84 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 84 K C 1.916 178.401 176.600 -0.191 0.000 1.048 84 K CA 1.810 58.009 56.287 -0.146 0.000 0.927 84 K CB -0.541 31.882 32.500 -0.129 0.000 0.712 84 K HN 0.374 nan 8.250 nan 0.000 0.441 85 L N 0.943 121.974 121.223 -0.319 0.000 2.042 85 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 85 L C 2.454 179.223 176.870 -0.169 0.000 1.076 85 L CA 1.044 55.684 54.840 -0.333 0.000 0.749 85 L CB -0.420 41.274 42.059 -0.608 0.000 0.893 85 L HN 0.257 nan 8.230 nan 0.000 0.432 86 L N -0.527 120.613 121.223 -0.139 0.000 2.056 86 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 86 L C 2.480 179.326 176.870 -0.039 0.000 1.078 86 L CA 1.420 56.227 54.840 -0.055 0.000 0.749 86 L CB -0.172 41.846 42.059 -0.068 0.000 0.901 86 L HN 0.424 nan 8.230 nan 0.000 0.433 87 Q N -0.634 119.125 119.800 -0.069 0.000 2.472 87 Q HA 0.008 4.347 4.340 -0.002 0.000 0.208 87 Q C 1.174 177.148 176.000 -0.044 0.000 0.958 87 Q CA 0.605 56.374 55.803 -0.056 0.000 0.932 87 Q CB 0.249 28.945 28.738 -0.069 0.000 1.007 87 Q HN 0.686 nan 8.270 nan 0.000 0.508 88 G N 1.691 110.464 108.800 -0.045 0.000 2.179 88 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.257 88 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.257 88 G C 0.303 175.182 174.900 -0.035 0.000 1.010 88 G CA 0.418 45.499 45.100 -0.031 0.000 0.736 88 G HN 0.402 nan 8.290 nan 0.000 0.513 89 V N -0.745 119.140 119.914 -0.048 0.000 2.583 89 V HA 0.717 4.836 4.120 -0.002 0.000 0.287 89 V C 1.086 177.157 176.094 -0.038 0.000 1.051 89 V CA -0.672 61.604 62.300 -0.040 0.000 1.010 89 V CB 1.167 32.966 31.823 -0.040 0.000 0.988 89 V HN 0.750 nan 8.190 nan 0.000 0.478 90 R N 4.597 125.082 120.500 -0.025 0.000 2.570 90 R HA 0.423 4.762 4.340 -0.002 0.000 0.277 90 R C -0.443 175.841 176.300 -0.026 0.000 1.039 90 R CA 0.107 56.196 56.100 -0.019 0.000 1.065 90 R CB 0.603 30.896 30.300 -0.012 0.000 0.964 90 R HN 1.172 nan 8.270 nan 0.000 0.428 91 V N -0.368 119.531 119.914 -0.025 0.000 2.604 91 V HA 0.505 4.624 4.120 -0.002 0.000 0.305 91 V C -2.394 173.652 176.094 -0.079 0.000 1.043 91 V CA -2.768 59.520 62.300 -0.019 0.000 0.888 91 V CB 1.312 33.133 31.823 -0.004 0.000 0.995 91 V HN 0.666 nan 8.190 nan 0.000 0.429 92 P HA 0.142 nan 4.420 nan 0.000 0.266 92 P C -0.299 176.767 177.300 -0.390 0.000 1.193 92 P CA 0.138 62.949 63.100 -0.482 0.000 0.770 92 P CB 0.221 31.343 31.700 -0.963 0.000 0.836 93 N N 1.946 120.529 118.700 -0.195 0.000 3.178 93 N HA 0.026 4.765 4.740 -0.002 0.000 0.300 93 N C -0.757 174.727 175.510 -0.045 0.000 1.242 93 N CA -0.107 52.931 53.050 -0.020 0.000 1.192 93 N CB -1.143 37.353 38.487 0.016 0.000 1.463 93 N HN 0.271 nan 8.380 nan 0.000 0.539 94 Y N 0.322 120.610 120.300 -0.020 0.000 2.788 94 Y HA -0.071 4.478 4.550 -0.002 0.000 0.341 94 Y C 1.868 177.643 175.900 -0.209 0.000 1.258 94 Y CA 0.121 58.082 58.100 -0.232 0.000 1.503 94 Y CB 0.471 38.564 38.460 -0.612 0.000 1.325 94 Y HN 0.363 nan 8.280 nan 0.000 0.614 95 N N 1.195 119.903 118.700 0.013 0.000 2.376 95 N HA 0.013 4.752 4.740 -0.002 0.000 0.177 95 N C -0.317 175.180 175.510 -0.022 0.000 1.024 95 N CA 0.780 53.834 53.050 0.008 0.000 0.893 95 N CB 0.493 38.987 38.487 0.012 0.000 0.980 95 N HN 0.451 nan 8.380 nan 0.000 0.439 96 L N 0.830 121.987 121.223 -0.110 0.000 2.409 96 L HA 0.343 4.682 4.340 -0.002 0.000 0.272 96 L C -1.616 175.078 176.870 -0.292 0.000 0.980 96 L CA -0.622 54.152 54.840 -0.111 0.000 0.826 96 L CB 1.558 43.580 42.059 -0.062 0.000 1.268 96 L HN -0.035 nan 8.230 nan 0.000 0.407 97 Y N 4.791 125.079 120.300 -0.021 0.000 2.328 97 Y HA 0.464 5.013 4.550 -0.002 0.000 0.337 97 Y C 0.065 175.937 175.900 -0.047 0.000 0.966 97 Y CA -0.466 57.584 58.100 -0.085 0.000 1.136 97 Y CB 1.729 40.171 38.460 -0.030 0.000 1.170 97 Y HN 0.346 nan 8.280 nan 0.000 0.470 98 I N 5.103 125.694 120.570 0.036 0.000 2.328 98 I HA 0.319 4.488 4.170 -0.002 0.000 0.287 98 I C -0.411 175.720 176.117 0.023 0.000 1.012 98 I CA -0.411 60.920 61.300 0.053 0.000 1.195 98 I CB 1.030 39.039 38.000 0.015 0.000 1.350 98 I HN 0.547 nan 8.210 nan 0.000 0.464 99 M N 6.118 125.740 119.600 0.036 0.000 2.088 99 M HA 0.319 4.798 4.480 -0.002 0.000 0.346 99 M C -0.833 175.440 176.300 -0.045 0.000 1.111 99 M CA -0.422 54.798 55.300 -0.133 0.000 1.017 99 M CB 0.948 33.245 32.600 -0.506 0.000 1.568 99 M HN 0.455 nan 8.290 nan 0.000 0.445 100 D N 3.581 124.010 120.400 0.049 0.000 2.264 100 D HA 0.093 4.732 4.640 -0.002 0.000 0.249 100 D C -0.364 175.990 176.300 0.089 0.000 1.070 100 D CA 0.750 54.794 54.000 0.075 0.000 0.912 100 D CB 0.819 41.670 40.800 0.084 0.000 1.193 100 D HN 0.624 nan 8.370 nan 0.000 0.427 101 E N 1.541 121.770 120.200 0.048 0.000 2.230 101 E HA -0.215 4.134 4.350 -0.002 0.000 0.206 101 E C 0.005 176.554 176.600 -0.084 0.000 1.309 101 E CA 0.765 57.158 56.400 -0.011 0.000 0.697 101 E CB -1.739 27.859 29.700 -0.170 0.000 1.146 101 E HN 0.503 nan 8.360 nan 0.000 0.363 102 A N 0.865 123.671 122.820 -0.022 0.000 2.252 102 A HA -0.103 4.216 4.320 -0.002 0.000 0.207 102 A C 1.561 179.127 177.584 -0.030 0.000 1.194 102 A CA 1.025 52.964 52.037 -0.164 0.000 0.809 102 A CB -0.513 18.287 19.000 -0.333 0.000 0.814 102 A HN 0.581 nan 8.150 nan 0.000 0.482 103 H N -3.387 115.739 119.070 0.094 0.000 2.592 103 H HA 0.121 4.676 4.556 -0.002 0.000 0.265 103 H C 0.215 175.658 175.328 0.192 0.000 0.955 103 H CA -0.525 55.604 56.048 0.136 0.000 1.175 103 H CB -0.491 29.335 29.762 0.107 0.000 1.433 103 H HN 0.265 nan 8.280 nan 0.000 0.537 104 F N 2.955 122.576 119.950 -0.548 0.000 2.593 104 F HA -0.025 4.501 4.527 -0.002 0.000 0.393 104 F C 0.952 176.667 175.800 -0.143 0.000 1.037 104 F CA -0.363 57.428 58.000 -0.350 0.000 1.195 104 F CB 0.420 39.237 39.000 -0.305 0.000 1.034 104 F HN 0.104 nan 8.300 nan 0.000 0.552 105 L N 3.872 125.029 121.223 -0.110 0.000 2.591 105 L HA 0.017 4.356 4.340 -0.002 0.000 0.228 105 L C 0.371 176.898 176.870 -0.572 0.000 1.133 105 L CA -0.035 54.606 54.840 -0.331 0.000 0.880 105 L CB -0.542 41.370 42.059 -0.246 0.000 1.033 105 L HN 0.549 nan 8.230 nan 0.000 0.450 106 D N 1.016 120.851 120.400 -0.942 0.000 2.533 106 D HA -0.039 4.600 4.640 -0.002 0.000 0.236 106 D C -1.259 174.720 176.300 -0.534 0.000 1.137 106 D CA -1.011 52.482 54.000 -0.846 0.000 0.867 106 D CB 1.131 41.106 40.800 -1.376 0.000 1.170 106 D HN -0.081 nan 8.370 nan 0.000 0.474 107 P HA -0.177 nan 4.420 nan 0.000 0.218 107 P C 0.846 178.046 177.300 -0.167 0.000 1.148 107 P CA 1.180 64.129 63.100 -0.252 0.000 0.822 107 P CB -0.014 31.570 31.700 -0.194 0.000 0.784 108 A N -0.113 122.604 122.820 -0.171 0.000 1.972 108 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 108 A C 2.375 179.929 177.584 -0.050 0.000 1.169 108 A CA 2.010 53.994 52.037 -0.089 0.000 0.635 108 A CB -1.380 17.577 19.000 -0.072 0.000 0.810 108 A HN 0.195 nan 8.150 nan 0.000 0.446 109 S N -0.455 115.173 115.700 -0.120 0.000 2.387 109 S HA -0.077 4.392 4.470 -0.002 0.000 0.226 109 S C 1.852 176.394 174.600 -0.097 0.000 1.026 109 S CA 1.224 59.391 58.200 -0.055 0.000 0.972 109 S CB -0.380 62.845 63.200 0.041 0.000 0.814 109 S HN 0.340 nan 8.310 nan 0.000 0.477 110 V N 2.291 122.149 119.914 -0.094 0.000 2.343 110 V HA -0.175 3.944 4.120 -0.002 0.000 0.247 110 V C 2.708 178.843 176.094 0.068 0.000 1.051 110 V CA 1.690 64.000 62.300 0.016 0.000 1.036 110 V CB -1.255 30.584 31.823 0.027 0.000 0.654 110 V HN 0.535 nan 8.190 nan 0.000 0.451 111 A N 0.083 122.928 122.820 0.041 0.000 1.902 111 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 111 A C 2.445 180.101 177.584 0.120 0.000 1.181 111 A CA 2.083 54.168 52.037 0.081 0.000 0.623 111 A CB -0.815 18.214 19.000 0.048 0.000 0.818 111 A HN 0.566 nan 8.150 nan 0.000 0.443 112 A N -0.351 122.526 122.820 0.095 0.000 1.883 112 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 112 A C 2.230 179.867 177.584 0.089 0.000 1.186 112 A CA 1.760 53.902 52.037 0.175 0.000 0.624 112 A CB -0.515 18.529 19.000 0.074 0.000 0.822 112 A HN 0.535 nan 8.150 nan 0.000 0.444 113 R N -1.038 119.429 120.500 -0.055 0.000 2.094 113 R HA -0.162 4.177 4.340 -0.002 0.000 0.239 113 R C 2.399 178.793 176.300 0.156 0.000 1.137 113 R CA 1.580 57.651 56.100 -0.048 0.000 0.943 113 R CB -0.767 29.472 30.300 -0.101 0.000 0.850 113 R HN 0.551 nan 8.270 nan 0.000 0.433 114 G N -0.606 108.309 108.800 0.192 0.000 2.418 114 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 114 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 114 G C 1.258 176.254 174.900 0.160 0.000 1.158 114 G CA 0.862 46.082 45.100 0.200 0.000 0.771 114 G HN 0.423 nan 8.290 nan 0.000 0.545 115 Y N 1.068 121.406 120.300 0.063 0.000 2.200 115 Y HA -0.021 4.528 4.550 -0.001 0.000 0.290 115 Y C 2.570 178.453 175.900 -0.029 0.000 1.137 115 Y CA 1.348 59.469 58.100 0.035 0.000 1.163 115 Y CB -0.124 38.376 38.460 0.066 0.000 0.988 115 Y HN 0.177 nan 8.280 nan 0.000 0.518 116 I N 0.276 120.858 120.570 0.021 0.000 2.179 116 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 116 I C 2.529 178.537 176.117 -0.181 0.000 1.088 116 I CA 1.886 63.037 61.300 -0.248 0.000 1.357 116 I CB -0.482 37.421 38.000 -0.162 0.000 1.051 116 I HN 0.291 nan 8.210 nan 0.000 0.409 117 E N 0.363 120.538 120.200 -0.041 0.000 2.160 117 E HA -0.227 4.123 4.350 -0.002 0.000 0.195 117 E C 2.003 178.569 176.600 -0.057 0.000 0.991 117 E CA 1.772 58.155 56.400 -0.028 0.000 0.810 117 E CB 0.086 29.862 29.700 0.127 0.000 0.742 117 E HN 0.466 nan 8.360 nan 0.000 0.466 118 T N 0.836 115.329 114.554 -0.102 0.000 2.737 118 T HA -0.104 4.245 4.350 -0.002 0.000 0.265 118 T C 1.711 176.308 174.700 -0.173 0.000 1.038 118 T CA 0.932 62.950 62.100 -0.137 0.000 1.144 118 T CB -0.083 68.681 68.868 -0.173 0.000 0.866 118 T HN 0.115 nan 8.240 nan 0.000 0.434 119 R N 0.989 121.327 120.500 -0.269 0.000 2.152 119 R HA 0.043 4.382 4.340 -0.002 0.000 0.232 119 R C 2.367 178.645 176.300 -0.037 0.000 1.117 119 R CA 0.549 56.556 56.100 -0.155 0.000 0.981 119 R CB -1.379 28.849 30.300 -0.120 0.000 0.870 119 R HN 0.342 nan 8.270 nan 0.000 0.451 120 V N 1.099 120.983 119.914 -0.049 0.000 2.346 120 V HA -0.176 3.943 4.120 -0.002 0.000 0.244 120 V C 2.546 178.625 176.094 -0.024 0.000 1.037 120 V CA 1.946 64.234 62.300 -0.020 0.000 1.029 120 V CB -0.626 31.167 31.823 -0.048 0.000 0.663 120 V HN 0.419 nan 8.190 nan 0.000 0.454 121 S N -0.136 115.543 115.700 -0.035 0.000 2.419 121 S HA -0.177 4.292 4.470 -0.002 0.000 0.233 121 S C 1.840 176.426 174.600 -0.023 0.000 1.016 121 S CA 1.585 59.770 58.200 -0.025 0.000 0.974 121 S CB -0.521 62.665 63.200 -0.023 0.000 0.786 121 S HN 0.534 nan 8.310 nan 0.000 0.492 122 M N 0.753 120.334 119.600 -0.031 0.000 2.595 122 M HA 0.233 4.712 4.480 -0.002 0.000 0.248 122 M C 1.588 177.882 176.300 -0.010 0.000 1.119 122 M CA 0.635 55.920 55.300 -0.025 0.000 1.079 122 M CB -0.192 32.384 32.600 -0.040 0.000 1.472 122 M HN 0.605 nan 8.290 nan 0.000 0.501 123 G N 0.558 109.356 108.800 -0.004 0.000 2.153 123 G HA2 -0.240 3.720 3.960 -0.002 0.000 0.252 123 G HA3 -0.240 3.720 3.960 -0.002 0.000 0.252 123 G C 0.338 175.251 174.900 0.022 0.000 0.994 123 G CA 0.471 45.575 45.100 0.008 0.000 0.698 123 G HN 0.467 nan 8.290 nan 0.000 0.521 124 D N 0.174 120.594 120.400 0.033 0.000 2.317 124 D HA 0.394 5.033 4.640 -0.002 0.000 0.211 124 D C 1.362 177.716 176.300 0.090 0.000 0.966 124 D CA 1.572 55.607 54.000 0.058 0.000 0.876 124 D CB 0.359 41.202 40.800 0.072 0.000 0.927 124 D HN 1.058 nan 8.370 nan 0.000 0.519 125 A N -0.414 122.468 122.820 0.103 0.000 2.601 125 A HA 0.616 4.935 4.320 -0.002 0.000 0.291 125 A C -0.338 177.308 177.584 0.103 0.000 1.075 125 A CA -0.315 51.806 52.037 0.139 0.000 0.671 125 A CB 1.315 20.507 19.000 0.321 0.000 1.277 125 A HN 0.052 nan 8.150 nan 0.000 0.417 126 G N -0.934 107.921 108.800 0.091 0.000 2.471 126 G HA2 0.846 4.805 3.960 -0.002 0.000 0.332 126 G HA3 0.846 4.805 3.960 -0.002 0.000 0.332 126 G C -0.392 174.563 174.900 0.092 0.000 1.176 126 G CA -0.004 45.127 45.100 0.053 0.000 0.949 126 G HN 2.004 nan 8.290 nan 0.000 0.488 127 A N -0.030 122.797 122.820 0.013 0.000 2.515 127 A HA 0.773 5.092 4.320 -0.002 0.000 0.298 127 A C -1.164 176.376 177.584 -0.074 0.000 1.059 127 A CA -0.556 51.487 52.037 0.009 0.000 0.698 127 A CB 1.354 20.305 19.000 -0.082 0.000 1.289 127 A HN 0.642 nan 8.150 nan 0.000 0.404 128 I N 1.677 122.268 120.570 0.036 0.000 2.439 128 I HA 0.344 4.513 4.170 -0.002 0.000 0.285 128 I C -1.155 175.131 176.117 0.282 0.000 1.021 128 I CA 0.005 61.342 61.300 0.062 0.000 1.091 128 I CB 1.463 39.494 38.000 0.052 0.000 1.242 128 I HN 0.589 nan 8.210 nan 0.000 0.439 129 F N 6.504 126.427 119.950 -0.044 0.000 2.405 129 F HA 0.532 5.058 4.527 -0.001 0.000 0.355 129 F C 0.207 176.004 175.800 -0.005 0.000 1.121 129 F CA -0.864 57.102 58.000 -0.056 0.000 1.112 129 F CB 1.301 40.239 39.000 -0.103 0.000 1.126 129 F HN 0.199 nan 8.300 nan 0.000 0.481 130 M N 3.680 123.376 119.600 0.159 0.000 2.294 130 M HA 0.488 4.967 4.480 -0.002 0.000 0.335 130 M C -0.367 176.000 176.300 0.111 0.000 1.079 130 M CA -0.351 55.014 55.300 0.108 0.000 0.982 130 M CB 2.256 34.896 32.600 0.067 0.000 1.651 130 M HN 0.569 nan 8.290 nan 0.000 0.437 131 T N 0.409 115.035 114.554 0.121 0.000 2.927 131 T HA 0.428 4.777 4.350 -0.002 0.000 0.350 131 T C 0.106 174.859 174.700 0.087 0.000 1.746 131 T CA 0.053 62.246 62.100 0.155 0.000 1.081 131 T CB 1.076 70.129 68.868 0.307 0.000 1.551 131 T HN 0.723 nan 8.240 nan 0.000 0.489 132 A N 1.697 124.537 122.820 0.033 0.000 2.015 132 A HA 0.242 4.561 4.320 -0.002 0.000 0.219 132 A C 1.234 178.809 177.584 -0.015 0.000 1.163 132 A CA 1.825 53.861 52.037 -0.002 0.000 0.646 132 A CB -0.520 18.458 19.000 -0.036 0.000 0.806 132 A HN 1.421 nan 8.150 nan 0.000 0.448 133 T N -1.898 112.631 114.554 -0.041 0.000 3.317 133 T HA 0.520 4.869 4.350 -0.002 0.000 0.361 133 T C -3.155 171.588 174.700 0.071 0.000 1.499 133 T CA -1.988 60.090 62.100 -0.037 0.000 1.529 133 T CB 1.074 69.847 68.868 -0.159 0.000 0.997 133 T HN -0.055 nan 8.240 nan 0.000 0.624 134 P HA 0.187 nan 4.420 nan 0.000 0.264 134 P C -2.480 174.934 177.300 0.189 0.000 1.183 134 P CA -0.815 62.396 63.100 0.185 0.000 0.763 134 P CB -0.369 31.431 31.700 0.166 0.000 0.807 135 P HA -0.030 nan 4.420 nan 0.000 0.260 135 P C 1.064 178.432 177.300 0.113 0.000 1.172 135 P CA 1.737 64.977 63.100 0.234 0.000 0.760 135 P CB -0.079 31.852 31.700 0.386 0.000 0.773 136 G N 1.681 110.513 108.800 0.053 0.000 2.213 136 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.226 136 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.226 136 G C 0.302 175.208 174.900 0.011 0.000 0.992 136 G CA 0.242 45.341 45.100 -0.002 0.000 0.632 136 G HN 0.806 nan 8.290 nan 0.000 0.511 137 T N -2.905 111.670 114.554 0.036 0.000 2.952 137 T HA 0.703 5.052 4.350 -0.002 0.000 0.286 137 T C 0.297 175.007 174.700 0.016 0.000 1.024 137 T CA 0.533 62.648 62.100 0.026 0.000 1.029 137 T CB 2.547 71.437 68.868 0.037 0.000 1.094 137 T HN 0.572 nan 8.240 nan 0.000 0.515 138 T N -0.026 114.531 114.554 0.004 0.000 3.567 138 T HA 0.226 4.575 4.350 -0.002 0.000 0.314 138 T C -0.445 174.243 174.700 -0.021 0.000 0.942 138 T CA -0.342 61.753 62.100 -0.008 0.000 0.997 138 T CB -0.109 68.758 68.868 -0.001 0.000 1.205 138 T HN 0.740 nan 8.240 nan 0.000 0.518 139 E N 1.169 121.354 120.200 -0.024 0.000 2.129 139 E HA 0.602 4.951 4.350 -0.002 0.000 0.283 139 E C 0.950 177.478 176.600 -0.120 0.000 1.080 139 E CA -0.005 56.380 56.400 -0.026 0.000 0.867 139 E CB 0.915 30.618 29.700 0.004 0.000 1.056 139 E HN 0.299 nan 8.360 nan 0.000 0.404 140 A N 4.648 127.339 122.820 -0.215 0.000 2.167 140 A HA 0.079 4.398 4.320 -0.002 0.000 0.214 140 A C 0.113 177.178 177.584 -0.865 0.000 1.151 140 A CA 0.279 51.977 52.037 -0.566 0.000 0.735 140 A CB -0.136 18.421 19.000 -0.739 0.000 0.802 140 A HN 0.531 nan 8.150 nan 0.000 0.467 141 F N 0.819 120.680 119.950 -0.148 0.000 2.542 141 F HA 0.294 4.820 4.527 -0.002 0.000 0.323 141 F C -2.253 173.475 175.800 -0.120 0.000 1.411 141 F CA -2.506 55.396 58.000 -0.163 0.000 1.124 141 F CB 0.643 39.563 39.000 -0.134 0.000 1.331 141 F HN 0.014 nan 8.300 nan 0.000 0.560 142 P HA 0.183 nan 4.420 nan 0.000 0.272 142 P C -2.443 174.833 177.300 -0.040 0.000 1.254 142 P CA -0.994 62.099 63.100 -0.012 0.000 0.795 142 P CB 0.100 31.790 31.700 -0.017 0.000 1.022 143 P HA 0.140 nan 4.420 nan 0.000 0.271 143 P C -0.384 176.683 177.300 -0.389 0.000 1.244 143 P CA 0.159 63.108 63.100 -0.251 0.000 0.793 143 P CB 0.236 31.718 31.700 -0.362 0.000 0.984 144 S N -1.270 114.195 115.700 -0.392 0.000 2.607 144 S HA 0.342 4.811 4.470 -0.002 0.000 0.273 144 S C 0.506 174.990 174.600 -0.194 0.000 1.148 144 S CA -0.889 57.166 58.200 -0.243 0.000 0.833 144 S CB 1.155 64.309 63.200 -0.076 0.000 1.130 144 S HN 0.347 nan 8.310 nan 0.000 0.470 145 N N 0.436 119.123 118.700 -0.023 0.000 2.223 145 N HA -0.037 4.702 4.740 -0.002 0.000 0.185 145 N C 0.370 175.887 175.510 0.011 0.000 1.016 145 N CA 1.063 54.135 53.050 0.036 0.000 0.863 145 N CB 0.055 38.595 38.487 0.088 0.000 0.983 145 N HN 0.516 nan 8.380 nan 0.000 0.429 146 S N -0.264 115.442 115.700 0.009 0.000 2.548 146 S HA 0.414 4.883 4.470 -0.002 0.000 0.286 146 S C -2.707 171.896 174.600 0.006 0.000 1.098 146 S CA -1.829 56.378 58.200 0.013 0.000 0.930 146 S CB 1.475 64.694 63.200 0.031 0.000 1.070 146 S HN -0.206 nan 8.310 nan 0.000 0.480 147 P HA 0.225 nan 4.420 nan 0.000 0.265 147 P C -1.048 176.270 177.300 0.029 0.000 1.187 147 P CA 0.254 63.358 63.100 0.006 0.000 0.766 147 P CB 0.177 31.881 31.700 0.006 0.000 0.820 148 I N 3.489 124.081 120.570 0.036 0.000 2.404 148 I HA 0.318 4.487 4.170 -0.002 0.000 0.293 148 I C 0.350 176.515 176.117 0.081 0.000 0.992 148 I CA -0.813 60.530 61.300 0.072 0.000 1.149 148 I CB 1.270 39.318 38.000 0.079 0.000 1.315 148 I HN 0.130 nan 8.210 nan 0.000 0.446 149 I N 5.468 126.096 120.570 0.097 0.000 2.363 149 I HA 0.096 4.265 4.170 -0.002 0.000 0.292 149 I C -0.413 175.791 176.117 0.146 0.000 1.075 149 I CA -0.107 61.245 61.300 0.088 0.000 1.333 149 I CB 0.139 38.179 38.000 0.066 0.000 1.415 149 I HN 0.428 nan 8.210 nan 0.000 0.502 150 D N 7.500 127.994 120.400 0.156 0.000 2.347 150 D HA 0.129 4.768 4.640 -0.002 0.000 0.235 150 D C -0.102 176.319 176.300 0.202 0.000 1.149 150 D CA 0.071 54.252 54.000 0.301 0.000 0.850 150 D CB 1.514 42.477 40.800 0.272 0.000 1.061 150 D HN 0.538 nan 8.370 nan 0.000 0.487 151 E N 2.713 122.987 120.200 0.123 0.000 2.183 151 E HA 0.091 4.440 4.350 -0.002 0.000 0.250 151 E C -0.686 175.666 176.600 -0.413 0.000 0.901 151 E CA -0.516 55.796 56.400 -0.147 0.000 0.741 151 E CB 0.864 30.429 29.700 -0.225 0.000 1.182 151 E HN 0.324 nan 8.360 nan 0.000 0.425 152 E N 2.928 122.794 120.200 -0.555 0.000 2.366 152 E HA 0.108 4.457 4.350 -0.002 0.000 0.266 152 E C -0.720 175.527 176.600 -0.588 0.000 1.015 152 E CA 0.498 56.354 56.400 -0.907 0.000 0.906 152 E CB 1.109 30.382 29.700 -0.711 0.000 0.979 152 E HN 0.402 nan 8.360 nan 0.000 0.443 153 T N 2.851 117.060 114.554 -0.575 0.000 2.711 153 T HA 0.438 4.787 4.350 -0.002 0.000 0.302 153 T C -1.486 173.060 174.700 -0.257 0.000 1.373 153 T CA -0.816 60.997 62.100 -0.479 0.000 1.000 153 T CB 0.812 69.187 68.868 -0.821 0.000 1.483 153 T HN 0.430 nan 8.240 nan 0.000 0.499 154 R N 1.432 121.873 120.500 -0.098 0.000 2.265 154 R HA 0.708 5.047 4.340 -0.002 0.000 0.319 154 R C -0.647 175.864 176.300 0.351 0.000 1.006 154 R CA -0.289 55.882 56.100 0.118 0.000 0.880 154 R CB 0.674 31.055 30.300 0.136 0.000 1.077 154 R HN 0.420 nan 8.270 nan 0.000 0.454 155 I N 4.543 125.239 120.570 0.211 0.000 2.436 155 I HA 0.353 4.522 4.170 -0.002 0.000 0.289 155 I C -1.970 174.117 176.117 -0.049 0.000 1.010 155 I CA -2.545 58.809 61.300 0.089 0.000 1.098 155 I CB 2.137 40.153 38.000 0.027 0.000 1.266 155 I HN 0.392 nan 8.210 nan 0.000 0.434 156 P HA 0.096 nan 4.420 nan 0.000 0.271 156 P C -0.480 176.812 177.300 -0.013 0.000 1.216 156 P CA -0.107 62.752 63.100 -0.402 0.000 0.771 156 P CB 0.795 31.945 31.700 -0.916 0.000 0.864 157 D N 1.784 122.206 120.400 0.036 0.000 2.339 157 D HA 0.021 4.660 4.640 -0.002 0.000 0.217 157 D C 0.421 176.747 176.300 0.043 0.000 1.050 157 D CA 0.330 54.372 54.000 0.069 0.000 0.856 157 D CB 0.183 41.047 40.800 0.108 0.000 0.922 157 D HN 0.544 nan 8.370 nan 0.000 0.518 158 K N -1.715 118.724 120.400 0.063 0.000 2.556 158 K HA 0.658 4.977 4.320 -0.002 0.000 0.289 158 K C -1.027 175.675 176.600 0.171 0.000 1.040 158 K CA -1.140 55.190 56.287 0.071 0.000 0.894 158 K CB 0.788 33.328 32.500 0.066 0.000 1.547 158 K HN -0.129 nan 8.250 nan 0.000 0.417 159 A N 0.526 123.393 122.820 0.078 0.000 2.561 159 A HA 0.269 4.588 4.320 -0.002 0.000 0.234 159 A C -0.730 176.959 177.584 0.176 0.000 1.055 159 A CA 0.509 52.550 52.037 0.007 0.000 0.756 159 A CB -0.789 18.141 19.000 -0.118 0.000 0.986 159 A HN 0.664 nan 8.150 nan 0.000 0.505 160 W N 1.447 122.710 121.300 -0.062 0.000 2.936 160 W HA 0.696 5.355 4.660 -0.001 0.000 0.338 160 W C -0.197 176.336 176.519 0.023 0.000 1.121 160 W CA -0.990 56.362 57.345 0.012 0.000 1.209 160 W CB 1.171 30.665 29.460 0.055 0.000 1.420 160 W HN 0.487 nan 8.180 nan 0.000 0.516 161 N N 0.705 119.487 118.700 0.136 0.000 2.414 161 N HA 0.030 4.769 4.740 -0.002 0.000 0.177 161 N C -0.115 175.469 175.510 0.124 0.000 1.062 161 N CA 0.808 53.873 53.050 0.025 0.000 0.890 161 N CB 0.789 39.294 38.487 0.029 0.000 1.070 161 N HN 0.554 nan 8.380 nan 0.000 0.454 162 S N -1.155 114.712 115.700 0.279 0.000 2.607 162 S HA 0.712 5.181 4.470 -0.002 0.000 0.273 162 S C 0.148 174.954 174.600 0.343 0.000 1.148 162 S CA 0.176 58.531 58.200 0.258 0.000 0.833 162 S CB 2.349 65.634 63.200 0.141 0.000 1.130 162 S HN 0.421 nan 8.310 nan 0.000 0.470 163 G N 0.934 109.849 108.800 0.192 0.000 2.725 163 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.220 163 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.220 163 G C -0.229 174.710 174.900 0.066 0.000 1.357 163 G CA 0.188 45.295 45.100 0.012 0.000 0.866 163 G HN 2.112 nan 8.290 nan 0.000 0.548 164 Y N -1.044 119.206 120.300 -0.084 0.000 3.589 164 Y HA -0.243 4.306 4.550 -0.002 0.000 0.218 164 Y C 2.225 177.933 175.900 -0.321 0.000 1.234 164 Y CA 1.563 59.449 58.100 -0.357 0.000 1.576 164 Y CB -1.668 36.274 38.460 -0.864 0.000 1.487 164 Y HN 0.799 nan 8.280 nan 0.000 0.616 165 E N 0.316 120.536 120.200 0.033 0.000 2.268 165 E HA -0.196 4.153 4.350 -0.002 0.000 0.195 165 E C 1.942 178.599 176.600 0.094 0.000 0.995 165 E CA 1.287 57.739 56.400 0.086 0.000 0.836 165 E CB -0.784 28.988 29.700 0.119 0.000 0.763 165 E HN 0.908 nan 8.360 nan 0.000 0.491 166 W N 1.974 123.318 121.300 0.075 0.000 2.364 166 W HA -0.112 4.547 4.660 -0.001 0.000 0.281 166 W C 1.630 178.194 176.519 0.075 0.000 1.219 166 W CA 0.442 57.824 57.345 0.061 0.000 1.220 166 W CB -0.891 28.564 29.460 -0.008 0.000 1.127 166 W HN -0.069 nan 8.180 nan 0.000 0.556 167 I N 2.116 122.242 120.570 -0.741 0.000 2.163 167 I HA -0.265 3.904 4.170 -0.002 0.000 0.240 167 I C 2.765 178.936 176.117 0.090 0.000 1.081 167 I CA 2.633 63.571 61.300 -0.603 0.000 1.353 167 I CB -1.049 36.447 38.000 -0.839 0.000 1.054 167 I HN -0.029 nan 8.210 nan 0.000 0.407 168 T N -2.321 112.319 114.554 0.143 0.000 3.035 168 T HA 0.055 4.404 4.350 -0.002 0.000 0.259 168 T C 0.961 175.816 174.700 0.258 0.000 1.078 168 T CA 0.309 62.571 62.100 0.270 0.000 1.132 168 T CB -0.137 68.866 68.868 0.226 0.000 0.900 168 T HN 0.077 nan 8.240 nan 0.000 0.480 169 E N 1.472 121.808 120.200 0.227 0.000 1.892 169 E HA 0.425 4.774 4.350 -0.002 0.000 0.271 169 E C -1.422 175.362 176.600 0.308 0.000 1.146 169 E CA -0.323 56.207 56.400 0.215 0.000 1.096 169 E CB -0.323 29.480 29.700 0.172 0.000 1.155 169 E HN 0.519 nan 8.360 nan 0.000 0.458 170 F N 0.944 120.952 119.950 0.097 0.000 2.630 170 F HA 0.145 4.671 4.527 -0.002 0.000 0.325 170 F C 0.516 176.329 175.800 0.021 0.000 1.184 170 F CA -0.873 57.167 58.000 0.066 0.000 1.011 170 F CB 1.750 40.795 39.000 0.076 0.000 1.268 170 F HN -0.079 nan 8.300 nan 0.000 0.480 171 D N 2.653 122.765 120.400 -0.480 0.000 2.323 171 D HA 0.165 4.804 4.640 -0.002 0.000 0.209 171 D C 1.057 177.116 176.300 -0.402 0.000 0.973 171 D CA 1.052 54.848 54.000 -0.340 0.000 0.874 171 D CB 0.282 40.915 40.800 -0.278 0.000 0.930 171 D HN 0.639 nan 8.370 nan 0.000 0.521 172 G N -0.744 107.614 108.800 -0.736 0.000 2.531 172 G HA2 0.476 4.435 3.960 -0.002 0.000 0.281 172 G HA3 0.476 4.435 3.960 -0.002 0.000 0.281 172 G C -0.505 174.346 174.900 -0.083 0.000 1.382 172 G CA -0.713 44.157 45.100 -0.383 0.000 1.045 172 G HN 0.044 nan 8.290 nan 0.000 0.533 173 R N -0.675 119.759 120.500 -0.110 0.000 2.312 173 R HA 0.543 4.882 4.340 -0.002 0.000 0.311 173 R C -0.704 175.582 176.300 -0.023 0.000 1.004 173 R CA -0.165 55.765 56.100 -0.283 0.000 0.902 173 R CB 1.596 31.432 30.300 -0.773 0.000 1.073 173 R HN 0.414 nan 8.270 nan 0.000 0.457 174 T N 1.863 116.364 114.554 -0.089 0.000 2.841 174 T HA 0.366 4.715 4.350 -0.002 0.000 0.283 174 T C -0.725 174.019 174.700 0.072 0.000 1.000 174 T CA -0.633 61.394 62.100 -0.122 0.000 0.977 174 T CB 1.891 70.441 68.868 -0.530 0.000 0.979 174 T HN 0.125 nan 8.240 nan 0.000 0.446 175 V N 3.551 123.472 119.914 0.010 0.000 2.384 175 V HA 0.457 4.577 4.120 -0.002 0.000 0.287 175 V C -0.985 175.110 176.094 0.001 0.000 1.020 175 V CA -0.890 61.303 62.300 -0.179 0.000 0.850 175 V CB 1.361 32.921 31.823 -0.438 0.000 0.987 175 V HN 0.798 nan 8.190 nan 0.000 0.436 176 W N 6.803 127.992 121.300 -0.185 0.000 2.411 176 W HA 0.584 5.243 4.660 -0.001 0.000 0.317 176 W C -1.431 174.991 176.519 -0.161 0.000 1.030 176 W CA -2.152 55.170 57.345 -0.038 0.000 1.239 176 W CB 1.475 30.970 29.460 0.059 0.000 1.304 176 W HN 0.411 nan 8.180 nan 0.000 0.437 177 F N 5.831 126.056 119.950 0.458 0.000 2.424 177 F HA 0.306 4.832 4.527 -0.002 0.000 0.356 177 F C 0.881 176.875 175.800 0.324 0.000 1.110 177 F CA -0.269 57.915 58.000 0.307 0.000 1.161 177 F CB 0.830 39.966 39.000 0.226 0.000 1.115 177 F HN 0.102 nan 8.300 nan 0.000 0.507 178 V N 0.728 120.815 119.914 0.289 0.000 2.994 178 V HA 0.384 4.503 4.120 -0.002 0.000 0.318 178 V C 0.421 176.612 176.094 0.162 0.000 1.085 178 V CA -0.744 61.625 62.300 0.114 0.000 0.998 178 V CB 1.541 33.304 31.823 -0.101 0.000 1.063 178 V HN 0.812 nan 8.190 nan 0.000 0.447 179 H N 0.212 119.369 119.070 0.146 0.000 2.539 179 H HA 0.540 5.095 4.556 -0.002 0.000 0.267 179 H C 0.430 175.808 175.328 0.083 0.000 0.982 179 H CA -0.042 56.077 56.048 0.117 0.000 1.146 179 H CB -0.527 29.295 29.762 0.099 0.000 1.382 179 H HN 1.051 nan 8.280 nan 0.000 0.577 180 S N -1.575 114.280 115.700 0.257 0.000 2.597 180 S HA 0.247 4.716 4.470 -0.002 0.000 0.274 180 S C 0.381 175.045 174.600 0.107 0.000 1.132 180 S CA -0.617 57.709 58.200 0.210 0.000 0.835 180 S CB 0.078 63.461 63.200 0.304 0.000 1.092 180 S HN 0.066 nan 8.310 nan 0.000 0.457 181 I N 1.536 122.167 120.570 0.103 0.000 2.226 181 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 181 I C 2.725 178.882 176.117 0.067 0.000 1.100 181 I CA 1.617 62.975 61.300 0.097 0.000 1.374 181 I CB -0.281 37.800 38.000 0.135 0.000 1.057 181 I HN 0.853 nan 8.210 nan 0.000 0.413 182 K N 0.860 121.305 120.400 0.074 0.000 2.009 182 K HA -0.307 4.013 4.320 -0.002 0.000 0.210 182 K C 2.251 178.852 176.600 0.002 0.000 1.049 182 K CA 1.991 58.304 56.287 0.043 0.000 0.929 182 K CB -0.215 32.327 32.500 0.070 0.000 0.714 182 K HN 0.291 nan 8.250 nan 0.000 0.440 183 Q N -0.377 119.417 119.800 -0.010 0.000 2.096 183 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 183 Q C 1.963 177.873 176.000 -0.150 0.000 0.982 183 Q CA 1.920 57.651 55.803 -0.120 0.000 0.850 183 Q CB -0.368 28.160 28.738 -0.349 0.000 0.901 183 Q HN 0.529 nan 8.270 nan 0.000 0.422 184 G N 0.164 108.904 108.800 -0.101 0.000 2.442 184 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.219 184 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.219 184 G C 1.417 176.342 174.900 0.042 0.000 1.141 184 G CA 0.941 45.999 45.100 -0.070 0.000 0.763 184 G HN 0.511 nan 8.290 nan 0.000 0.554 185 A N 0.561 123.387 122.820 0.010 0.000 1.873 185 A HA 0.002 4.321 4.320 -0.002 0.000 0.215 185 A C 2.160 179.716 177.584 -0.046 0.000 1.186 185 A CA 1.954 53.967 52.037 -0.039 0.000 0.616 185 A CB -0.452 18.477 19.000 -0.118 0.000 0.823 185 A HN 0.459 nan 8.150 nan 0.000 0.442 186 E N -0.356 119.797 120.200 -0.077 0.000 2.072 186 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 186 E C 1.877 178.385 176.600 -0.152 0.000 0.985 186 E CA 1.135 57.476 56.400 -0.099 0.000 0.801 186 E CB -0.176 29.478 29.700 -0.077 0.000 0.750 186 E HN 0.662 nan 8.360 nan 0.000 0.452 187 I N 0.370 120.815 120.570 -0.208 0.000 2.233 187 I HA -0.139 4.030 4.170 -0.002 0.000 0.243 187 I C 2.527 178.429 176.117 -0.358 0.000 1.093 187 I CA 1.108 62.201 61.300 -0.345 0.000 1.380 187 I CB -0.435 37.159 38.000 -0.677 0.000 1.067 187 I HN 0.218 nan 8.210 nan 0.000 0.413 188 G N -0.008 108.657 108.800 -0.224 0.000 2.440 188 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 188 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 188 G C 1.661 176.519 174.900 -0.070 0.000 1.154 188 G CA 1.454 46.458 45.100 -0.161 0.000 0.767 188 G HN 0.277 nan 8.290 nan 0.000 0.552 189 T N -0.191 114.341 114.554 -0.036 0.000 2.821 189 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 189 T C 2.343 176.928 174.700 -0.192 0.000 1.046 189 T CA 1.188 63.241 62.100 -0.078 0.000 1.139 189 T CB -0.509 68.305 68.868 -0.089 0.000 0.871 189 T HN 0.387 nan 8.240 nan 0.000 0.454 190 C N 1.071 120.187 119.300 -0.307 0.000 2.429 190 C HA 0.035 4.494 4.460 -0.002 0.000 0.277 190 C C 2.588 177.268 174.990 -0.516 0.000 1.262 190 C CA 0.466 59.183 59.018 -0.502 0.000 1.733 190 C CB -1.505 25.764 27.740 -0.786 0.000 2.010 190 C HN 0.537 nan 8.230 nan 0.000 0.483 191 L N 0.170 121.126 121.223 -0.445 0.000 2.093 191 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 191 L C 2.857 179.602 176.870 -0.209 0.000 1.085 191 L CA 1.639 56.259 54.840 -0.366 0.000 0.755 191 L CB -0.725 41.038 42.059 -0.494 0.000 0.904 191 L HN 0.445 nan 8.230 nan 0.000 0.435 192 Q N -0.144 119.564 119.800 -0.152 0.000 2.119 192 Q HA -0.232 4.107 4.340 -0.002 0.000 0.201 192 Q C 2.185 178.139 176.000 -0.078 0.000 0.972 192 Q CA 1.237 56.999 55.803 -0.069 0.000 0.847 192 Q CB -0.086 28.642 28.738 -0.017 0.000 0.903 192 Q HN 0.339 nan 8.270 nan 0.000 0.433 193 K N 0.616 120.941 120.400 -0.125 0.000 2.209 193 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 193 K C 1.387 177.917 176.600 -0.115 0.000 1.048 193 K CA 1.118 57.331 56.287 -0.123 0.000 0.940 193 K CB -0.013 32.389 32.500 -0.164 0.000 0.729 193 K HN 0.138 nan 8.250 nan 0.000 0.451 194 A N 0.144 122.881 122.820 -0.139 0.000 2.302 194 A HA 0.235 4.554 4.320 -0.002 0.000 0.219 194 A C 1.113 178.684 177.584 -0.022 0.000 1.243 194 A CA 0.649 52.633 52.037 -0.088 0.000 0.856 194 A CB -0.369 18.567 19.000 -0.108 0.000 0.893 194 A HN 0.535 nan 8.150 nan 0.000 0.491 195 G N -0.646 108.143 108.800 -0.018 0.000 2.159 195 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.256 195 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.256 195 G C 0.078 175.010 174.900 0.053 0.000 0.977 195 G CA 0.324 45.434 45.100 0.017 0.000 0.652 195 G HN 0.394 nan 8.290 nan 0.000 0.531 196 K N 0.500 120.936 120.400 0.061 0.000 2.174 196 K HA 0.476 4.795 4.320 -0.002 0.000 0.275 196 K C 0.359 177.037 176.600 0.129 0.000 1.015 196 K CA -0.428 55.945 56.287 0.143 0.000 0.933 196 K CB 1.144 33.763 32.500 0.199 0.000 1.025 196 K HN 0.274 nan 8.250 nan 0.000 0.463 197 K N 1.233 121.742 120.400 0.180 0.000 2.262 197 K HA 0.220 4.539 4.320 -0.002 0.000 0.282 197 K C -0.088 176.638 176.600 0.210 0.000 1.066 197 K CA -0.526 55.861 56.287 0.166 0.000 0.901 197 K CB 1.014 33.615 32.500 0.168 0.000 1.089 197 K HN 0.426 nan 8.250 nan 0.000 0.476 198 V N 2.076 122.048 119.914 0.097 0.000 2.628 198 V HA 0.601 4.720 4.120 -0.002 0.000 0.306 198 V C -0.927 175.089 176.094 -0.129 0.000 1.045 198 V CA -0.964 61.313 62.300 -0.038 0.000 0.905 198 V CB 1.203 32.863 31.823 -0.272 0.000 0.997 198 V HN 0.606 nan 8.190 nan 0.000 0.436 199 L N 5.069 126.149 121.223 -0.238 0.000 2.322 199 L HA 0.590 4.929 4.340 -0.002 0.000 0.281 199 L C -1.229 175.438 176.870 -0.339 0.000 1.014 199 L CA -0.566 54.139 54.840 -0.224 0.000 0.815 199 L CB 1.918 43.797 42.059 -0.300 0.000 1.247 199 L HN 0.688 nan 8.230 nan 0.000 0.421 200 Y N 3.870 124.122 120.300 -0.080 0.000 2.328 200 Y HA 0.528 5.077 4.550 -0.001 0.000 0.337 200 Y C -0.175 175.709 175.900 -0.027 0.000 1.008 200 Y CA -0.504 57.561 58.100 -0.059 0.000 1.129 200 Y CB 1.274 39.711 38.460 -0.040 0.000 1.185 200 Y HN 0.297 nan 8.280 nan 0.000 0.476 201 L N 5.305 126.598 121.223 0.116 0.000 2.343 201 L HA 0.496 4.835 4.340 -0.002 0.000 0.278 201 L C -0.974 176.024 176.870 0.213 0.000 0.996 201 L CA -0.588 54.357 54.840 0.174 0.000 0.831 201 L CB 1.323 43.499 42.059 0.197 0.000 1.232 201 L HN 0.821 nan 8.230 nan 0.000 0.413 202 N N 0.991 119.833 118.700 0.237 0.000 3.204 202 N HA 0.388 5.127 4.740 -0.002 0.000 0.285 202 N C 0.357 175.974 175.510 0.179 0.000 1.536 202 N CA -1.167 51.991 53.050 0.180 0.000 0.832 202 N CB 0.782 39.350 38.487 0.135 0.000 1.645 202 N HN 0.391 nan 8.380 nan 0.000 0.586 203 R N -0.829 119.726 120.500 0.091 0.000 2.189 203 R HA 0.073 4.412 4.340 -0.002 0.000 0.218 203 R C 1.360 177.710 176.300 0.083 0.000 1.074 203 R CA 0.582 56.715 56.100 0.056 0.000 0.991 203 R CB -0.202 30.096 30.300 -0.003 0.000 0.883 203 R HN 0.470 nan 8.270 nan 0.000 0.457 204 K N 0.954 121.405 120.400 0.085 0.000 2.025 204 K HA -0.084 4.236 4.320 -0.002 0.000 0.207 204 K C 1.457 178.129 176.600 0.121 0.000 1.049 204 K CA 1.794 58.138 56.287 0.095 0.000 0.933 204 K CB -0.105 32.461 32.500 0.111 0.000 0.714 204 K HN 0.164 nan 8.250 nan 0.000 0.438 205 T N 0.043 114.685 114.554 0.147 0.000 3.044 205 T HA 0.049 4.398 4.350 -0.002 0.000 0.250 205 T C 1.299 176.094 174.700 0.158 0.000 1.081 205 T CA -0.184 61.997 62.100 0.134 0.000 1.040 205 T CB -0.146 68.797 68.868 0.124 0.000 0.962 205 T HN 0.185 nan 8.240 nan 0.000 0.506 206 F N 2.800 122.787 119.950 0.061 0.000 2.046 206 F HA -0.108 4.418 4.527 -0.002 0.000 0.297 206 F C 2.339 178.197 175.800 0.096 0.000 1.123 206 F CA 2.278 60.319 58.000 0.069 0.000 1.199 206 F CB -0.184 38.824 39.000 0.013 0.000 0.972 206 F HN 0.352 nan 8.300 nan 0.000 0.474 207 E N -0.412 119.962 120.200 0.290 0.000 2.160 207 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 207 E C 2.061 178.713 176.600 0.087 0.000 0.991 207 E CA 1.675 58.196 56.400 0.202 0.000 0.810 207 E CB -0.537 29.265 29.700 0.170 0.000 0.742 207 E HN 0.449 nan 8.360 nan 0.000 0.466 208 S N -0.048 115.687 115.700 0.059 0.000 2.404 208 S HA -0.019 4.450 4.470 -0.002 0.000 0.223 208 S C 1.861 176.451 174.600 -0.017 0.000 1.040 208 S CA 0.440 58.654 58.200 0.024 0.000 0.957 208 S CB 0.046 63.265 63.200 0.031 0.000 0.826 208 S HN 0.192 nan 8.310 nan 0.000 0.491 209 E N 0.376 120.556 120.200 -0.033 0.000 2.170 209 E HA 0.055 4.404 4.350 -0.002 0.000 0.191 209 E C 1.621 178.126 176.600 -0.158 0.000 0.981 209 E CA 0.576 56.934 56.400 -0.069 0.000 0.830 209 E CB -0.562 29.122 29.700 -0.026 0.000 0.775 209 E HN 0.798 nan 8.360 nan 0.000 0.470 210 Y N 2.198 122.237 120.300 -0.435 0.000 2.128 210 Y HA -0.144 4.405 4.550 -0.002 0.000 0.284 210 Y C -0.761 174.955 175.900 -0.306 0.000 1.154 210 Y CA 1.725 59.473 58.100 -0.588 0.000 1.149 210 Y CB -0.957 36.722 38.460 -1.301 0.000 0.976 210 Y HN 0.072 nan 8.280 nan 0.000 0.505 211 P HA -0.208 nan 4.420 nan 0.000 0.217 211 P C 0.857 178.020 177.300 -0.228 0.000 1.148 211 P CA 2.284 65.203 63.100 -0.303 0.000 0.828 211 P CB -0.101 31.528 31.700 -0.119 0.000 0.783 212 K N -1.280 119.019 120.400 -0.167 0.000 2.360 212 K HA -0.108 4.211 4.320 -0.002 0.000 0.201 212 K C 1.768 178.339 176.600 -0.050 0.000 1.046 212 K CA 1.016 57.253 56.287 -0.082 0.000 0.945 212 K CB -0.669 31.798 32.500 -0.056 0.000 0.750 212 K HN 0.218 nan 8.250 nan 0.000 0.464 213 C N 0.919 120.113 119.300 -0.176 0.000 2.422 213 C HA -0.044 4.415 4.460 -0.002 0.000 0.286 213 C C 2.159 177.304 174.990 0.257 0.000 1.412 213 C CA 0.636 59.642 59.018 -0.021 0.000 1.786 213 C CB -0.523 27.120 27.740 -0.162 0.000 1.835 213 C HN 0.410 nan 8.230 nan 0.000 0.533 214 K N 0.565 120.979 120.400 0.023 0.000 2.287 214 K HA -0.010 4.309 4.320 -0.002 0.000 0.199 214 K C 2.145 178.770 176.600 0.041 0.000 1.061 214 K CA 1.185 57.491 56.287 0.031 0.000 0.976 214 K CB -0.080 32.383 32.500 -0.062 0.000 0.898 214 K HN 0.525 nan 8.250 nan 0.000 0.492 215 S N 0.353 116.066 115.700 0.022 0.000 2.528 215 S HA 0.095 4.564 4.470 -0.002 0.000 0.219 215 S C 0.413 175.043 174.600 0.051 0.000 0.985 215 S CA -0.042 58.172 58.200 0.022 0.000 0.914 215 S CB 0.120 63.320 63.200 0.001 0.000 0.776 215 S HN 0.106 nan 8.310 nan 0.000 0.526 216 E N 0.547 120.808 120.200 0.103 0.000 2.299 216 E HA 0.434 4.783 4.350 -0.002 0.000 0.265 216 E C -1.170 175.540 176.600 0.184 0.000 0.911 216 E CA -0.916 55.562 56.400 0.130 0.000 0.789 216 E CB 1.535 31.315 29.700 0.132 0.000 1.246 216 E HN 0.140 nan 8.360 nan 0.000 0.427 217 K N 2.079 122.549 120.400 0.117 0.000 2.218 217 K HA 0.321 4.641 4.320 -0.002 0.000 0.276 217 K C -0.742 175.965 176.600 0.179 0.000 1.022 217 K CA -0.301 56.016 56.287 0.050 0.000 0.946 217 K CB 0.846 33.346 32.500 -0.001 0.000 1.000 217 K HN 0.443 nan 8.250 nan 0.000 0.468 218 W N 2.269 123.576 121.300 0.012 0.000 3.213 218 W HA 0.289 4.948 4.660 -0.001 0.000 0.318 218 W C -0.860 175.670 176.519 0.019 0.000 1.248 218 W CA -0.696 56.662 57.345 0.022 0.000 1.187 218 W CB 0.398 29.867 29.460 0.016 0.000 1.403 218 W HN 0.480 nan 8.180 nan 0.000 0.556 219 D N 0.657 121.257 120.400 0.334 0.000 2.394 219 D HA 0.152 4.791 4.640 -0.002 0.000 0.226 219 D C -0.279 176.146 176.300 0.208 0.000 0.990 219 D CA 1.069 55.173 54.000 0.173 0.000 0.902 219 D CB 0.730 41.697 40.800 0.279 0.000 1.038 219 D HN 0.013 nan 8.370 nan 0.000 0.499 220 F N 0.445 120.667 119.950 0.454 0.000 2.551 220 F HA 0.394 4.921 4.527 -0.002 0.000 0.316 220 F C -0.193 175.632 175.800 0.042 0.000 1.089 220 F CA -1.005 57.181 58.000 0.310 0.000 0.915 220 F CB 2.387 41.471 39.000 0.140 0.000 1.186 220 F HN -0.429 nan 8.300 nan 0.000 0.456 221 V N 4.880 124.757 119.914 -0.062 0.000 2.384 221 V HA 0.384 4.503 4.120 -0.002 0.000 0.287 221 V C -0.376 175.569 176.094 -0.247 0.000 1.020 221 V CA -0.647 61.398 62.300 -0.425 0.000 0.850 221 V CB 1.482 32.792 31.823 -0.855 0.000 0.987 221 V HN 0.416 nan 8.190 nan 0.000 0.436 222 I N 5.399 125.790 120.570 -0.298 0.000 2.297 222 I HA 0.407 4.576 4.170 -0.002 0.000 0.291 222 I C 0.382 176.387 176.117 -0.187 0.000 1.033 222 I CA 0.199 61.343 61.300 -0.260 0.000 1.253 222 I CB 1.165 38.914 38.000 -0.417 0.000 1.396 222 I HN 0.621 nan 8.210 nan 0.000 0.476 223 T N 2.314 116.748 114.554 -0.200 0.000 2.893 223 T HA 0.542 4.891 4.350 -0.002 0.000 0.291 223 T C 0.485 175.191 174.700 0.010 0.000 1.028 223 T CA -0.800 61.229 62.100 -0.119 0.000 0.995 223 T CB 2.054 70.754 68.868 -0.280 0.000 1.051 223 T HN 0.615 nan 8.240 nan 0.000 0.470 224 T N -1.284 113.344 114.554 0.123 0.000 2.729 224 T HA 0.198 4.547 4.350 -0.002 0.000 0.298 224 T C 0.991 175.892 174.700 0.336 0.000 1.013 224 T CA -0.046 62.178 62.100 0.207 0.000 0.957 224 T CB 0.016 68.976 68.868 0.154 0.000 1.130 224 T HN 0.659 nan 8.240 nan 0.000 0.526 225 D N -0.756 119.829 120.400 0.308 0.000 2.403 225 D HA -0.086 4.553 4.640 -0.002 0.000 0.227 225 D C 1.657 178.080 176.300 0.205 0.000 0.995 225 D CA 0.230 54.407 54.000 0.294 0.000 0.928 225 D CB -0.792 40.112 40.800 0.174 0.000 0.887 225 D HN 0.581 nan 8.370 nan 0.000 0.529 226 I N -0.044 120.614 120.570 0.146 0.000 2.399 226 I HA -0.258 3.911 4.170 -0.002 0.000 0.254 226 I C 0.991 177.117 176.117 0.014 0.000 1.146 226 I CA 0.998 62.299 61.300 0.002 0.000 1.412 226 I CB 0.070 38.039 38.000 -0.052 0.000 1.076 226 I HN -0.049 nan 8.210 nan 0.000 0.432 227 S N 0.193 116.062 115.700 0.283 0.000 2.575 227 S HA 0.021 4.490 4.470 -0.002 0.000 0.215 227 S C 1.363 176.245 174.600 0.470 0.000 0.966 227 S CA -0.073 58.374 58.200 0.412 0.000 0.911 227 S CB -0.031 63.509 63.200 0.568 0.000 0.780 227 S HN 0.471 nan 8.310 nan 0.000 0.514 228 E N 1.425 121.821 120.200 0.328 0.000 2.204 228 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 228 E C 1.803 178.440 176.600 0.063 0.000 0.989 228 E CA 1.197 57.677 56.400 0.133 0.000 0.824 228 E CB -0.055 29.652 29.700 0.011 0.000 0.756 228 E HN 0.694 nan 8.360 nan 0.000 0.477 229 M N -4.384 115.208 119.600 -0.014 0.000 2.195 229 M HA 0.310 4.789 4.480 -0.002 0.000 0.243 229 M C 1.929 178.164 176.300 -0.108 0.000 1.313 229 M CA 0.558 55.815 55.300 -0.073 0.000 1.077 229 M CB 0.309 32.806 32.600 -0.172 0.000 1.664 229 M HN -0.070 nan 8.290 nan 0.000 0.584 230 G N 1.482 110.171 108.800 -0.186 0.000 2.920 230 G HA2 0.562 4.522 3.960 -0.002 0.000 0.208 230 G HA3 0.562 4.522 3.960 -0.002 0.000 0.208 230 G C 0.163 174.936 174.900 -0.211 0.000 1.159 230 G CA 0.425 45.379 45.100 -0.243 0.000 0.784 230 G HN 0.560 nan 8.290 nan 0.000 0.535 231 A N 0.234 122.969 122.820 -0.141 0.000 2.359 231 A HA 0.693 5.012 4.320 -0.002 0.000 0.303 231 A C -1.207 176.233 177.584 -0.240 0.000 1.066 231 A CA -0.737 51.130 52.037 -0.282 0.000 0.730 231 A CB 1.317 20.155 19.000 -0.271 0.000 1.211 231 A HN 0.050 nan 8.150 nan 0.000 0.439 232 N N 1.007 119.584 118.700 -0.205 0.000 2.417 232 N HA 0.729 5.468 4.740 -0.002 0.000 0.274 232 N C -1.401 173.966 175.510 -0.238 0.000 0.987 232 N CA 0.015 53.001 53.050 -0.108 0.000 0.912 232 N CB 0.766 39.273 38.487 0.033 0.000 1.177 232 N HN 0.481 nan 8.380 nan 0.000 0.490 233 F N 0.232 120.334 119.950 0.254 0.000 2.538 233 F HA 0.428 4.954 4.527 -0.002 0.000 0.325 233 F C 0.818 176.754 175.800 0.226 0.000 1.066 233 F CA -1.178 56.984 58.000 0.270 0.000 0.946 233 F CB 1.557 40.748 39.000 0.319 0.000 1.199 233 F HN 0.224 nan 8.300 nan 0.000 0.473 234 K N 1.479 122.123 120.400 0.406 0.000 2.296 234 K HA 0.809 5.128 4.320 -0.002 0.000 0.257 234 K C -1.232 175.499 176.600 0.218 0.000 1.088 234 K CA -0.231 56.202 56.287 0.242 0.000 0.980 234 K CB 0.711 33.291 32.500 0.133 0.000 1.430 234 K HN 0.714 nan 8.250 nan 0.000 0.441 235 A N 2.287 125.255 122.820 0.246 0.000 2.435 235 A HA 0.448 4.767 4.320 -0.002 0.000 0.296 235 A C -0.472 177.203 177.584 0.152 0.000 1.147 235 A CA -0.820 51.335 52.037 0.196 0.000 0.775 235 A CB 1.225 20.417 19.000 0.321 0.000 1.340 235 A HN 0.709 nan 8.150 nan 0.000 0.427 236 D N -0.623 119.868 120.400 0.151 0.000 2.423 236 D HA 0.155 4.794 4.640 -0.002 0.000 0.212 236 D C 0.396 176.846 176.300 0.250 0.000 1.060 236 D CA 0.598 54.719 54.000 0.202 0.000 0.872 236 D CB 0.744 41.675 40.800 0.217 0.000 1.012 236 D HN 0.496 nan 8.370 nan 0.000 0.503 237 R N 0.487 121.095 120.500 0.181 0.000 2.604 237 R HA 0.450 4.789 4.340 -0.002 0.000 0.270 237 R C -2.049 174.299 176.300 0.080 0.000 1.052 237 R CA -0.457 55.686 56.100 0.072 0.000 0.902 237 R CB 2.203 32.358 30.300 -0.240 0.000 1.233 237 R HN -0.256 nan 8.270 nan 0.000 0.455 238 V N 5.311 125.309 119.914 0.141 0.000 2.495 238 V HA 0.498 4.617 4.120 -0.002 0.000 0.298 238 V C -0.079 176.068 176.094 0.088 0.000 1.031 238 V CA -0.672 61.749 62.300 0.201 0.000 0.871 238 V CB 1.848 33.920 31.823 0.416 0.000 0.988 238 V HN 0.622 nan 8.190 nan 0.000 0.432 239 I N 3.974 124.544 120.570 -0.000 0.000 2.354 239 I HA 0.461 4.631 4.170 -0.002 0.000 0.292 239 I C -0.849 175.227 176.117 -0.068 0.000 0.989 239 I CA -0.088 61.082 61.300 -0.217 0.000 1.188 239 I CB 1.627 39.193 38.000 -0.724 0.000 1.342 239 I HN 0.573 nan 8.210 nan 0.000 0.457 240 D N 8.723 129.078 120.400 -0.076 0.000 2.336 240 D HA 0.271 4.910 4.640 -0.002 0.000 0.248 240 D C -2.107 174.240 176.300 0.078 0.000 1.326 240 D CA -1.832 52.235 54.000 0.112 0.000 0.973 240 D CB 1.946 42.874 40.800 0.214 0.000 1.255 240 D HN 0.103 nan 8.370 nan 0.000 0.558 241 P HA -0.011 nan 4.420 nan 0.000 0.239 241 P C -0.145 177.255 177.300 0.167 0.000 1.184 241 P CA 0.185 63.375 63.100 0.150 0.000 0.760 241 P CB 0.092 31.916 31.700 0.206 0.000 0.884 242 R N -1.506 119.098 120.500 0.172 0.000 3.525 242 R HA -0.117 4.222 4.340 -0.002 0.000 0.276 242 R C -0.202 176.186 176.300 0.146 0.000 1.116 242 R CA 0.674 56.860 56.100 0.144 0.000 0.745 242 R CB -1.405 28.978 30.300 0.139 0.000 1.185 242 R HN 0.251 nan 8.270 nan 0.000 0.454 243 K N 0.078 120.591 120.400 0.189 0.000 2.259 243 K HA 0.567 4.886 4.320 -0.002 0.000 0.249 243 K C 0.184 176.910 176.600 0.211 0.000 0.942 243 K CA -0.524 55.884 56.287 0.202 0.000 0.816 243 K CB 2.275 34.949 32.500 0.291 0.000 1.155 243 K HN 0.051 nan 8.250 nan 0.000 0.428 244 T N 0.685 115.321 114.554 0.137 0.000 2.865 244 T HA 0.717 5.066 4.350 -0.002 0.000 0.294 244 T C -1.124 173.568 174.700 -0.014 0.000 1.119 244 T CA -0.681 61.481 62.100 0.105 0.000 1.007 244 T CB 0.911 69.834 68.868 0.092 0.000 1.225 244 T HN 0.392 nan 8.240 nan 0.000 0.515 245 I N 2.949 123.492 120.570 -0.044 0.000 2.406 245 I HA 0.514 4.683 4.170 -0.002 0.000 0.290 245 I C -0.281 175.766 176.117 -0.115 0.000 0.999 245 I CA -0.903 60.329 61.300 -0.113 0.000 1.124 245 I CB 1.675 39.593 38.000 -0.138 0.000 1.289 245 I HN 0.252 nan 8.210 nan 0.000 0.441 246 K N 6.725 127.013 120.400 -0.186 0.000 2.318 246 K HA 0.548 4.867 4.320 -0.002 0.000 0.249 246 K C -2.700 173.703 176.600 -0.329 0.000 0.942 246 K CA -2.016 54.088 56.287 -0.304 0.000 0.808 246 K CB 2.341 34.498 32.500 -0.571 0.000 1.189 246 K HN 0.160 nan 8.250 nan 0.000 0.428 247 P HA 0.238 nan 4.420 nan 0.000 0.282 247 P C -0.376 176.742 177.300 -0.304 0.000 1.274 247 P CA -0.363 62.572 63.100 -0.275 0.000 0.770 247 P CB 0.685 32.247 31.700 -0.230 0.000 0.867 248 I N 4.870 125.283 120.570 -0.261 0.000 2.404 248 I HA 0.294 4.463 4.170 -0.002 0.000 0.293 248 I C -0.622 175.357 176.117 -0.229 0.000 0.992 248 I CA -1.387 59.796 61.300 -0.195 0.000 1.149 248 I CB 1.709 39.631 38.000 -0.131 0.000 1.315 248 I HN 0.255 nan 8.210 nan 0.000 0.446 249 L N 8.996 130.097 121.223 -0.203 0.000 2.281 249 L HA 0.415 4.755 4.340 -0.002 0.000 0.285 249 L C -1.224 175.569 176.870 -0.128 0.000 1.074 249 L CA -0.573 54.112 54.840 -0.259 0.000 0.817 249 L CB 0.801 42.733 42.059 -0.211 0.000 1.168 249 L HN 0.566 nan 8.230 nan 0.000 0.434 250 L N 2.402 123.550 121.223 -0.126 0.000 2.562 250 L HA 0.521 4.860 4.340 -0.002 0.000 0.266 250 L C -0.662 176.202 176.870 -0.012 0.000 0.949 250 L CA -0.772 54.040 54.840 -0.046 0.000 0.879 250 L CB 1.872 43.903 42.059 -0.047 0.000 1.278 250 L HN 0.432 nan 8.230 nan 0.000 0.404 251 D N 3.089 123.510 120.400 0.035 0.000 2.689 251 D HA -0.180 4.459 4.640 -0.002 0.000 0.237 251 D C 1.204 177.573 176.300 0.116 0.000 1.148 251 D CA 1.950 55.992 54.000 0.070 0.000 0.656 251 D CB -0.818 40.015 40.800 0.056 0.000 1.050 251 D HN 1.525 nan 8.370 nan 0.000 0.426 252 G N 0.358 109.253 108.800 0.158 0.000 2.225 252 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.267 252 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.267 252 G C 0.287 175.394 174.900 0.346 0.000 1.024 252 G CA 0.937 46.223 45.100 0.310 0.000 0.784 252 G HN 0.853 nan 8.290 nan 0.000 0.507 253 R N -2.120 118.402 120.500 0.036 0.000 2.739 253 R HA 0.706 5.045 4.340 -0.002 0.000 0.271 253 R C -1.133 174.850 176.300 -0.529 0.000 1.010 253 R CA -1.053 54.924 56.100 -0.205 0.000 0.897 253 R CB 1.502 31.767 30.300 -0.057 0.000 1.236 253 R HN 0.234 nan 8.270 nan 0.000 0.466 254 V N 1.904 121.376 119.914 -0.737 0.000 2.370 254 V HA 0.403 4.522 4.120 -0.002 0.000 0.279 254 V C -0.045 175.849 176.094 -0.335 0.000 1.029 254 V CA -0.404 61.533 62.300 -0.604 0.000 0.870 254 V CB 1.207 32.608 31.823 -0.704 0.000 0.984 254 V HN 0.910 nan 8.190 nan 0.000 0.451 255 S N 5.981 121.528 115.700 -0.255 0.000 2.536 255 S HA 0.722 5.191 4.470 -0.002 0.000 0.298 255 S C -0.623 173.874 174.600 -0.172 0.000 1.083 255 S CA -1.008 57.084 58.200 -0.180 0.000 0.995 255 S CB 1.727 64.848 63.200 -0.132 0.000 1.058 255 S HN 0.403 nan 8.310 nan 0.000 0.488 256 M N 3.352 122.865 119.600 -0.145 0.000 2.227 256 M HA 0.321 4.800 4.480 -0.002 0.000 0.349 256 M C -0.084 176.141 176.300 -0.124 0.000 1.443 256 M CA 0.371 55.588 55.300 -0.139 0.000 1.110 256 M CB -0.156 32.375 32.600 -0.114 0.000 1.773 256 M HN 0.677 nan 8.290 nan 0.000 0.463 257 Q N 2.053 121.771 119.800 -0.137 0.000 2.330 257 Q HA 0.838 5.177 4.340 -0.002 0.000 0.269 257 Q C 0.090 176.023 176.000 -0.111 0.000 1.022 257 Q CA -0.494 55.245 55.803 -0.108 0.000 0.796 257 Q CB 2.737 31.419 28.738 -0.093 0.000 1.271 257 Q HN 0.985 nan 8.270 nan 0.000 0.450 258 G N 2.415 111.154 108.800 -0.102 0.000 2.315 258 G HA2 0.310 4.269 3.960 -0.002 0.000 0.294 258 G HA3 0.310 4.269 3.960 -0.002 0.000 0.294 258 G C -2.922 171.897 174.900 -0.135 0.000 1.300 258 G CA -0.825 44.203 45.100 -0.119 0.000 0.843 258 G HN 0.441 nan 8.290 nan 0.000 0.527 259 P HA 0.477 nan 4.420 nan 0.000 0.271 259 P C -0.189 177.098 177.300 -0.021 0.000 1.220 259 P CA 0.104 63.121 63.100 -0.138 0.000 0.768 259 P CB 0.811 32.485 31.700 -0.044 0.000 0.848 260 I N -1.078 119.493 120.570 0.002 0.000 3.002 260 I HA 0.765 4.934 4.170 -0.002 0.000 0.310 260 I C -0.213 175.948 176.117 0.073 0.000 1.087 260 I CA -1.830 59.495 61.300 0.041 0.000 1.017 260 I CB 2.131 40.157 38.000 0.044 0.000 1.226 260 I HN 0.276 nan 8.210 nan 0.000 0.443 261 A N 4.468 127.337 122.820 0.081 0.000 2.531 261 A HA 0.398 4.717 4.320 -0.002 0.000 0.236 261 A C 0.281 177.920 177.584 0.091 0.000 1.062 261 A CA -0.324 51.765 52.037 0.087 0.000 0.760 261 A CB -0.158 18.888 19.000 0.077 0.000 0.995 261 A HN 0.785 nan 8.150 nan 0.000 0.501 262 I N 0.198 120.817 120.570 0.082 0.000 3.156 262 I HA 0.544 4.713 4.170 -0.002 0.000 0.306 262 I C 0.755 176.900 176.117 0.046 0.000 1.048 262 I CA -0.317 61.026 61.300 0.071 0.000 1.207 262 I CB 0.711 38.741 38.000 0.050 0.000 1.456 262 I HN 0.688 nan 8.210 nan 0.000 0.616 263 T N -0.057 114.520 114.554 0.039 0.000 2.868 263 T HA 0.318 4.667 4.350 -0.002 0.000 0.292 263 T C -1.800 172.879 174.700 -0.036 0.000 1.028 263 T CA -1.365 60.746 62.100 0.019 0.000 1.059 263 T CB 0.979 69.875 68.868 0.047 0.000 0.991 263 T HN 0.494 nan 8.240 nan 0.000 0.531 264 P HA -0.163 nan 4.420 nan 0.000 0.216 264 P C 1.742 178.953 177.300 -0.148 0.000 1.157 264 P CA 1.881 64.911 63.100 -0.117 0.000 0.880 264 P CB -0.333 31.319 31.700 -0.081 0.000 0.791 265 A N -0.849 121.910 122.820 -0.102 0.000 1.883 265 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 265 A C 2.402 179.870 177.584 -0.193 0.000 1.186 265 A CA 2.489 54.430 52.037 -0.160 0.000 0.624 265 A CB -1.592 17.354 19.000 -0.089 0.000 0.822 265 A HN 0.147 nan 8.150 nan 0.000 0.444 266 S N -0.357 115.280 115.700 -0.105 0.000 2.368 266 S HA -0.013 4.456 4.470 -0.002 0.000 0.225 266 S C 2.335 176.816 174.600 -0.199 0.000 1.030 266 S CA 1.175 59.308 58.200 -0.112 0.000 0.999 266 S CB -0.512 62.666 63.200 -0.038 0.000 0.844 266 S HN 0.816 nan 8.310 nan 0.000 0.459 267 A N 1.692 124.396 122.820 -0.193 0.000 1.908 267 A HA 0.035 4.355 4.320 -0.002 0.000 0.218 267 A C 2.367 179.725 177.584 -0.376 0.000 1.181 267 A CA 1.820 53.712 52.037 -0.242 0.000 0.627 267 A CB -1.162 17.697 19.000 -0.236 0.000 0.818 267 A HN 0.521 nan 8.150 nan 0.000 0.445 268 A N -1.219 121.379 122.820 -0.370 0.000 1.908 268 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 268 A C 2.134 179.549 177.584 -0.282 0.000 1.181 268 A CA 1.747 53.568 52.037 -0.359 0.000 0.627 268 A CB -0.476 18.356 19.000 -0.279 0.000 0.818 268 A HN 0.512 nan 8.150 nan 0.000 0.445 269 Q N -0.311 119.338 119.800 -0.252 0.000 2.084 269 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 269 Q C 2.288 178.188 176.000 -0.166 0.000 0.978 269 Q CA 1.509 57.204 55.803 -0.180 0.000 0.844 269 Q CB -0.379 28.268 28.738 -0.153 0.000 0.898 269 Q HN 0.711 nan 8.270 nan 0.000 0.426 270 R N 0.243 120.557 120.500 -0.311 0.000 2.070 270 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 270 R C 2.438 178.697 176.300 -0.067 0.000 1.138 270 R CA 1.406 57.266 56.100 -0.400 0.000 0.936 270 R CB -0.365 29.553 30.300 -0.635 0.000 0.839 270 R HN 0.150 nan 8.270 nan 0.000 0.429 271 R N 0.530 120.846 120.500 -0.306 0.000 2.105 271 R HA -0.116 4.223 4.340 -0.002 0.000 0.239 271 R C 2.110 178.316 176.300 -0.158 0.000 1.135 271 R CA 1.750 57.553 56.100 -0.494 0.000 0.967 271 R CB -0.534 29.033 30.300 -1.221 0.000 0.861 271 R HN 0.340 nan 8.270 nan 0.000 0.442 272 G N 0.328 109.054 108.800 -0.124 0.000 2.586 272 G HA2 -0.193 3.767 3.960 -0.002 0.000 0.215 272 G HA3 -0.193 3.767 3.960 -0.002 0.000 0.215 272 G C 1.106 176.066 174.900 0.100 0.000 1.128 272 G CA -0.039 45.053 45.100 -0.013 0.000 0.774 272 G HN 0.199 nan 8.290 nan 0.000 0.543 273 R N -0.070 120.539 120.500 0.181 0.000 2.148 273 R HA 0.039 4.378 4.340 -0.002 0.000 0.227 273 R C 1.129 177.593 176.300 0.273 0.000 1.103 273 R CA 0.489 56.778 56.100 0.314 0.000 0.983 273 R CB -0.653 29.938 30.300 0.485 0.000 0.874 273 R HN 0.611 nan 8.270 nan 0.000 0.451 274 I N -4.997 115.694 120.570 0.202 0.000 3.237 274 I HA 0.658 4.827 4.170 -0.002 0.000 0.308 274 I C 0.996 177.186 176.117 0.122 0.000 1.093 274 I CA -0.971 60.435 61.300 0.177 0.000 1.001 274 I CB 0.676 38.789 38.000 0.189 0.000 1.245 274 I HN 0.127 nan 8.210 nan 0.000 0.485 275 G N 1.243 110.109 108.800 0.110 0.000 2.221 275 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.265 275 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.265 275 G C 0.659 175.604 174.900 0.074 0.000 1.041 275 G CA 0.705 45.852 45.100 0.078 0.000 0.807 275 G HN 1.075 nan 8.290 nan 0.000 0.502 276 R N -1.215 119.341 120.500 0.094 0.000 2.397 276 R HA 0.232 4.571 4.340 -0.002 0.000 0.241 276 R C 0.466 176.815 176.300 0.082 0.000 0.914 276 R CA 0.007 56.164 56.100 0.096 0.000 1.071 276 R CB 0.301 30.670 30.300 0.115 0.000 1.116 276 R HN 0.214 nan 8.270 nan 0.000 0.524 277 N N 1.828 120.571 118.700 0.072 0.000 2.501 277 N HA 0.234 4.973 4.740 -0.002 0.000 0.245 277 N C -2.065 173.472 175.510 0.045 0.000 0.974 277 N CA -2.743 50.341 53.050 0.056 0.000 0.941 277 N CB 1.882 40.401 38.487 0.052 0.000 1.122 277 N HN -0.206 nan 8.380 nan 0.000 0.507 278 P HA -0.133 nan 4.420 nan 0.000 0.217 278 P C 0.087 177.402 177.300 0.025 0.000 1.148 278 P CA 1.445 64.564 63.100 0.032 0.000 0.834 278 P CB 0.364 32.083 31.700 0.032 0.000 0.783 279 E N -1.395 118.820 120.200 0.024 0.000 2.479 279 E HA 0.029 4.378 4.350 -0.002 0.000 0.193 279 E C 0.671 177.282 176.600 0.017 0.000 1.049 279 E CA 0.059 56.469 56.400 0.018 0.000 0.870 279 E CB 0.046 29.755 29.700 0.015 0.000 0.944 279 E HN 0.174 nan 8.360 nan 0.000 0.492 280 K N 1.478 121.893 120.400 0.024 0.000 2.425 280 K HA 0.244 4.563 4.320 -0.002 0.000 0.259 280 K C 0.387 177.006 176.600 0.031 0.000 0.978 280 K CA -0.189 56.113 56.287 0.025 0.000 0.883 280 K CB 0.754 33.272 32.500 0.031 0.000 1.110 280 K HN -0.001 nan 8.250 nan 0.000 0.436 281 L N 2.635 123.874 121.223 0.026 0.000 2.307 281 L HA 0.106 4.445 4.340 -0.002 0.000 0.211 281 L C 1.903 178.798 176.870 0.042 0.000 1.099 281 L CA 0.666 55.524 54.840 0.030 0.000 0.816 281 L CB 0.106 42.177 42.059 0.021 0.000 0.952 281 L HN 0.870 nan 8.230 nan 0.000 0.455 282 G N -0.381 108.444 108.800 0.043 0.000 2.708 282 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.210 282 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.210 282 G C 0.095 175.057 174.900 0.104 0.000 1.141 282 G CA -0.076 45.062 45.100 0.063 0.000 0.788 282 G HN 0.236 nan 8.290 nan 0.000 0.531 283 D N 0.230 120.692 120.400 0.104 0.000 2.458 283 D HA 0.271 4.910 4.640 -0.002 0.000 0.243 283 D C 0.323 176.711 176.300 0.146 0.000 1.146 283 D CA 0.400 54.483 54.000 0.137 0.000 0.877 283 D CB 1.420 42.296 40.800 0.125 0.000 1.176 283 D HN 0.096 nan 8.370 nan 0.000 0.461 284 I N 1.956 122.626 120.570 0.167 0.000 2.441 284 I HA 0.184 4.353 4.170 -0.002 0.000 0.295 284 I C -0.820 175.418 176.117 0.201 0.000 0.994 284 I CA -1.122 60.267 61.300 0.148 0.000 1.144 284 I CB 1.508 39.560 38.000 0.087 0.000 1.314 284 I HN 0.244 nan 8.210 nan 0.000 0.445 285 Y N 6.318 126.669 120.300 0.085 0.000 2.587 285 Y HA 0.667 5.216 4.550 -0.002 0.000 0.328 285 Y C -0.178 175.813 175.900 0.153 0.000 0.980 285 Y CA -1.191 56.980 58.100 0.118 0.000 1.272 285 Y CB 0.907 39.449 38.460 0.136 0.000 1.094 285 Y HN 0.564 nan 8.280 nan 0.000 0.503 286 A N 7.788 130.483 122.820 -0.209 0.000 2.279 286 A HA 0.522 4.841 4.320 -0.002 0.000 0.306 286 A C -1.384 175.946 177.584 -0.424 0.000 1.300 286 A CA -0.302 51.528 52.037 -0.344 0.000 0.925 286 A CB -0.713 18.076 19.000 -0.352 0.000 1.152 286 A HN 0.833 nan 8.150 nan 0.000 0.544 287 Y N 0.847 120.807 120.300 -0.566 0.000 2.605 287 Y HA 0.821 5.370 4.550 -0.002 0.000 0.343 287 Y C -0.135 175.631 175.900 -0.224 0.000 1.036 287 Y CA -0.674 57.136 58.100 -0.482 0.000 1.065 287 Y CB 1.460 39.510 38.460 -0.684 0.000 1.288 287 Y HN 0.669 nan 8.280 nan 0.000 0.481 288 S N 0.594 116.262 115.700 -0.054 0.000 2.588 288 S HA 0.915 5.384 4.470 -0.002 0.000 0.275 288 S C -0.185 174.488 174.600 0.121 0.000 1.130 288 S CA -0.454 57.706 58.200 -0.068 0.000 0.855 288 S CB 1.178 64.344 63.200 -0.056 0.000 1.116 288 S HN 2.411 nan 8.310 nan 0.000 0.472 289 G N 1.685 110.548 108.800 0.104 0.000 2.746 289 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.685 289 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.685 289 G C -1.130 173.878 174.900 0.180 0.000 1.350 289 G CA -0.786 44.391 45.100 0.129 0.000 0.837 289 G HN 0.928 nan 8.290 nan 0.000 0.564 290 N N -1.054 117.725 118.700 0.131 0.000 2.434 290 N HA 0.602 5.341 4.740 -0.002 0.000 0.266 290 N C 0.706 176.271 175.510 0.091 0.000 1.223 290 N CA 0.219 53.340 53.050 0.119 0.000 0.972 290 N CB 1.557 40.097 38.487 0.089 0.000 1.207 290 N HN 1.315 nan 8.380 nan 0.000 0.525 291 V N -2.671 117.280 119.914 0.062 0.000 2.834 291 V HA 0.788 4.907 4.120 -0.002 0.000 0.313 291 V C 0.175 176.289 176.094 0.032 0.000 1.060 291 V CA -0.695 61.622 62.300 0.028 0.000 0.989 291 V CB 1.578 33.385 31.823 -0.027 0.000 1.041 291 V HN 0.623 nan 8.190 nan 0.000 0.459 292 S N 0.815 116.532 115.700 0.029 0.000 2.572 292 S HA 0.523 4.992 4.470 -0.002 0.000 0.274 292 S C 0.234 174.845 174.600 0.019 0.000 1.150 292 S CA -0.128 58.090 58.200 0.029 0.000 0.944 292 S CB 2.103 65.328 63.200 0.043 0.000 1.071 292 S HN 0.896 nan 8.310 nan 0.000 0.479 293 S N 2.498 118.202 115.700 0.008 0.000 2.540 293 S HA 0.125 4.595 4.470 -0.002 0.000 0.218 293 S C 0.105 174.691 174.600 -0.024 0.000 0.977 293 S CA -0.261 57.938 58.200 -0.001 0.000 0.918 293 S CB -0.056 63.140 63.200 -0.007 0.000 0.806 293 S HN 0.791 nan 8.310 nan 0.000 0.496 294 D N 3.841 124.230 120.400 -0.018 0.000 2.545 294 D HA 0.080 4.719 4.640 -0.002 0.000 0.227 294 D C 0.323 176.592 176.300 -0.052 0.000 1.150 294 D CA -0.080 53.906 54.000 -0.025 0.000 1.046 294 D CB -0.466 40.336 40.800 0.003 0.000 1.098 294 D HN 0.300 nan 8.370 nan 0.000 0.502 295 N N 0.962 119.595 118.700 -0.113 0.000 2.365 295 N HA 0.051 4.790 4.740 -0.002 0.000 0.257 295 N C 0.386 175.874 175.510 -0.038 0.000 1.287 295 N CA -0.289 52.557 53.050 -0.341 0.000 0.882 295 N CB 0.308 38.416 38.487 -0.632 0.000 1.250 295 N HN 0.043 nan 8.380 nan 0.000 0.507 296 E N 0.147 120.347 120.200 -0.000 0.000 2.208 296 E HA 0.083 4.432 4.350 -0.002 0.000 0.193 296 E C 1.880 178.583 176.600 0.173 0.000 0.988 296 E CA 1.171 57.583 56.400 0.021 0.000 0.828 296 E CB -0.451 29.203 29.700 -0.076 0.000 0.763 296 E HN 0.578 nan 8.360 nan 0.000 0.478 297 G N 0.196 109.104 108.800 0.179 0.000 2.534 297 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.217 297 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.217 297 G C 0.039 175.086 174.900 0.245 0.000 1.128 297 G CA 0.034 45.245 45.100 0.185 0.000 0.784 297 G HN 0.235 nan 8.290 nan 0.000 0.542 298 H N 0.240 119.375 119.070 0.109 0.000 3.004 298 H HA 0.168 4.723 4.556 -0.001 0.000 0.316 298 H C 1.826 177.137 175.328 -0.027 0.000 1.014 298 H CA -0.222 55.832 56.048 0.009 0.000 1.454 298 H CB 1.259 31.005 29.762 -0.025 0.000 1.472 298 H HN -0.024 nan 8.280 nan 0.000 0.571 299 V N 0.927 120.816 119.914 -0.041 0.000 2.688 299 V HA -0.241 3.878 4.120 -0.002 0.000 0.256 299 V C 2.289 178.326 176.094 -0.096 0.000 1.084 299 V CA 1.694 63.937 62.300 -0.094 0.000 1.103 299 V CB -0.735 30.968 31.823 -0.200 0.000 0.688 299 V HN 0.620 nan 8.190 nan 0.000 0.480 300 S N 0.096 115.682 115.700 -0.190 0.000 2.380 300 S HA -0.248 4.221 4.470 -0.002 0.000 0.229 300 S C 1.539 175.932 174.600 -0.344 0.000 1.043 300 S CA 2.453 60.434 58.200 -0.365 0.000 1.038 300 S CB -0.481 62.351 63.200 -0.614 0.000 0.872 300 S HN 0.878 nan 8.310 nan 0.000 0.456 301 W N 0.857 122.141 121.300 -0.027 0.000 2.418 301 W HA -0.016 4.643 4.660 -0.001 0.000 0.292 301 W C 2.755 179.237 176.519 -0.062 0.000 1.213 301 W CA 0.876 58.201 57.345 -0.033 0.000 1.283 301 W CB -1.035 28.414 29.460 -0.017 0.000 1.119 301 W HN 0.153 nan 8.180 nan 0.000 0.542 302 T N 0.556 115.178 114.554 0.113 0.000 2.708 302 T HA -0.206 4.143 4.350 -0.002 0.000 0.266 302 T C 1.359 175.896 174.700 -0.271 0.000 1.037 302 T CA 1.774 63.827 62.100 -0.078 0.000 1.146 302 T CB -0.350 68.478 68.868 -0.068 0.000 0.865 302 T HN 0.228 nan 8.240 nan 0.000 0.435 303 E N 1.087 121.186 120.200 -0.169 0.000 2.118 303 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 303 E C 2.539 179.069 176.600 -0.117 0.000 0.992 303 E CA 0.974 57.280 56.400 -0.157 0.000 0.804 303 E CB -0.245 29.400 29.700 -0.092 0.000 0.741 303 E HN 0.481 nan 8.360 nan 0.000 0.458 304 A N 1.621 124.398 122.820 -0.071 0.000 1.908 304 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 304 A C 2.075 179.671 177.584 0.020 0.000 1.181 304 A CA 1.239 53.273 52.037 -0.005 0.000 0.627 304 A CB -0.277 18.769 19.000 0.076 0.000 0.818 304 A HN 0.026 nan 8.150 nan 0.000 0.445 305 R N -0.827 119.672 120.500 -0.001 0.000 2.092 305 R HA 0.018 4.357 4.340 -0.002 0.000 0.231 305 R C 2.137 178.433 176.300 -0.007 0.000 1.119 305 R CA 1.491 57.621 56.100 0.050 0.000 0.970 305 R CB -0.801 29.591 30.300 0.154 0.000 0.864 305 R HN 0.665 nan 8.270 nan 0.000 0.440 306 M N 0.329 119.732 119.600 -0.329 0.000 2.117 306 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 306 M C 2.248 178.595 176.300 0.079 0.000 1.065 306 M CA 1.568 56.655 55.300 -0.356 0.000 1.114 306 M CB -0.340 31.896 32.600 -0.606 0.000 1.361 306 M HN 0.037 nan 8.290 nan 0.000 0.408 307 L N -0.587 120.709 121.223 0.122 0.000 1.988 307 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 307 L C 2.447 179.398 176.870 0.135 0.000 1.071 307 L CA 0.831 55.773 54.840 0.171 0.000 0.744 307 L CB -0.703 41.396 42.059 0.067 0.000 0.893 307 L HN 0.255 nan 8.230 nan 0.000 0.433 308 L N 0.079 121.364 121.223 0.104 0.000 2.083 308 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 308 L C 1.918 178.862 176.870 0.123 0.000 1.083 308 L CA 1.729 56.638 54.840 0.114 0.000 0.752 308 L CB -0.819 41.312 42.059 0.120 0.000 0.899 308 L HN 0.217 nan 8.230 nan 0.000 0.433 309 D N -0.645 119.833 120.400 0.131 0.000 2.309 309 D HA -0.112 4.527 4.640 -0.002 0.000 0.212 309 D C 1.120 177.498 176.300 0.131 0.000 0.968 309 D CA 0.814 54.891 54.000 0.129 0.000 0.882 309 D CB -0.121 40.771 40.800 0.152 0.000 0.918 309 D HN 0.403 nan 8.370 nan 0.000 0.503 310 N N -0.033 118.757 118.700 0.149 0.000 2.275 310 N HA 0.069 4.808 4.740 -0.002 0.000 0.236 310 N C -0.822 174.765 175.510 0.128 0.000 1.154 310 N CA 0.011 53.153 53.050 0.153 0.000 0.866 310 N CB 2.043 40.661 38.487 0.218 0.000 1.093 310 N HN -0.059 nan 8.380 nan 0.000 0.515 311 V N 1.211 121.193 119.914 0.114 0.000 2.384 311 V HA 0.125 4.244 4.120 -0.002 0.000 0.287 311 V C -0.149 176.031 176.094 0.142 0.000 1.020 311 V CA -0.718 61.633 62.300 0.086 0.000 0.850 311 V CB 1.470 33.314 31.823 0.036 0.000 0.987 311 V HN 0.261 nan 8.190 nan 0.000 0.436 312 H N 4.319 123.423 119.070 0.057 0.000 2.683 312 H HA 0.493 5.048 4.556 -0.002 0.000 0.339 312 H C -0.277 175.135 175.328 0.141 0.000 1.081 312 H CA -0.066 56.029 56.048 0.078 0.000 1.432 312 H CB 1.456 31.247 29.762 0.048 0.000 1.462 312 H HN 0.518 nan 8.280 nan 0.000 0.557 313 V N 3.448 123.078 119.914 -0.473 0.000 2.349 313 V HA 0.313 4.433 4.120 -0.002 0.000 0.284 313 V C -0.004 175.837 176.094 -0.422 0.000 1.014 313 V CA -1.073 61.073 62.300 -0.257 0.000 0.826 313 V CB 1.040 32.804 31.823 -0.097 0.000 1.009 313 V HN 0.877 nan 8.190 nan 0.000 0.431 314 Q N 3.745 123.426 119.800 -0.198 0.000 2.262 314 Q HA 0.384 4.723 4.340 -0.002 0.000 0.298 314 Q C 1.409 177.389 176.000 -0.034 0.000 1.083 314 Q CA 1.591 57.373 55.803 -0.034 0.000 0.962 314 Q CB 0.403 29.193 28.738 0.086 0.000 1.104 314 Q HN 1.768 nan 8.270 nan 0.000 0.376 315 G N 2.379 111.173 108.800 -0.010 0.000 2.155 315 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.257 315 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.257 315 G C 0.148 175.030 174.900 -0.029 0.000 0.983 315 G CA 0.022 45.120 45.100 -0.005 0.000 0.676 315 G HN 0.963 nan 8.290 nan 0.000 0.528 316 G N -2.352 106.408 108.800 -0.067 0.000 2.921 316 G HA2 0.786 4.745 3.960 -0.002 0.000 0.291 316 G HA3 0.786 4.745 3.960 -0.002 0.000 0.291 316 G C -1.171 173.686 174.900 -0.072 0.000 1.370 316 G CA 0.073 45.133 45.100 -0.067 0.000 0.847 316 G HN 0.974 nan 8.290 nan 0.000 0.532 317 V N -0.702 119.183 119.914 -0.048 0.000 3.113 317 V HA 0.492 4.611 4.120 -0.002 0.000 0.316 317 V C 0.300 176.386 176.094 -0.012 0.000 1.125 317 V CA -0.677 61.610 62.300 -0.023 0.000 1.026 317 V CB 2.192 34.014 31.823 -0.001 0.000 1.080 317 V HN 0.722 nan 8.190 nan 0.000 0.444 318 V N 3.155 123.080 119.914 0.017 0.000 2.795 318 V HA -0.059 4.060 4.120 -0.002 0.000 0.298 318 V C 0.872 176.990 176.094 0.040 0.000 1.107 318 V CA 0.701 63.026 62.300 0.042 0.000 1.270 318 V CB -0.617 31.239 31.823 0.055 0.000 0.831 318 V HN 1.031 nan 8.190 nan 0.000 0.473 319 A N 5.903 128.758 122.820 0.058 0.000 2.520 319 A HA 0.265 4.584 4.320 -0.002 0.000 0.245 319 A C 0.454 178.083 177.584 0.075 0.000 1.072 319 A CA -0.151 51.922 52.037 0.059 0.000 0.761 319 A CB 0.030 19.091 19.000 0.101 0.000 1.004 319 A HN 0.896 nan 8.150 nan 0.000 0.499 320 Q N 1.080 120.917 119.800 0.063 0.000 2.317 320 Q HA 0.420 4.759 4.340 -0.002 0.000 0.229 320 Q C -0.162 175.901 176.000 0.104 0.000 0.984 320 Q CA -0.516 55.330 55.803 0.071 0.000 0.911 320 Q CB 0.713 29.481 28.738 0.050 0.000 1.217 320 Q HN 0.714 nan 8.270 nan 0.000 0.501 321 L N 0.857 122.147 121.223 0.111 0.000 2.479 321 L HA 0.019 4.358 4.340 -0.002 0.000 0.270 321 L C 0.427 177.413 176.870 0.193 0.000 1.236 321 L CA -0.068 54.867 54.840 0.159 0.000 0.823 321 L CB -0.146 41.999 42.059 0.144 0.000 1.098 321 L HN 0.637 nan 8.230 nan 0.000 0.500 322 Y N 0.809 121.173 120.300 0.107 0.000 2.811 322 Y HA -0.218 4.331 4.550 -0.002 0.000 0.334 322 Y C 1.613 177.555 175.900 0.070 0.000 1.247 322 Y CA 0.268 58.438 58.100 0.117 0.000 1.526 322 Y CB 0.797 39.372 38.460 0.192 0.000 1.284 322 Y HN 0.691 nan 8.280 nan 0.000 0.586 323 T N 6.045 120.467 114.554 -0.220 0.000 2.597 323 T HA -0.166 4.184 4.350 -0.002 0.000 0.267 323 T C -0.786 173.717 174.700 -0.328 0.000 1.053 323 T CA 2.079 64.023 62.100 -0.260 0.000 1.165 323 T CB -1.250 67.492 68.868 -0.211 0.000 0.863 323 T HN 0.664 nan 8.240 nan 0.000 0.427 324 P HA 0.021 nan 4.420 nan 0.000 0.234 324 P C 0.588 177.747 177.300 -0.236 0.000 1.167 324 P CA 1.006 63.911 63.100 -0.325 0.000 0.763 324 P CB -0.059 31.447 31.700 -0.324 0.000 0.835 325 E N -0.728 119.345 120.200 -0.211 0.000 2.481 325 E HA 0.129 4.478 4.350 -0.002 0.000 0.198 325 E C 1.834 178.305 176.600 -0.216 0.000 1.027 325 E CA -0.192 56.098 56.400 -0.184 0.000 0.900 325 E CB 0.075 29.816 29.700 0.067 0.000 0.993 325 E HN 0.204 nan 8.360 nan 0.000 0.482 326 R N 1.231 121.639 120.500 -0.153 0.000 2.148 326 R HA -0.127 4.212 4.340 -0.002 0.000 0.227 326 R C 1.996 178.202 176.300 -0.156 0.000 1.103 326 R CA 1.347 57.380 56.100 -0.112 0.000 0.983 326 R CB -0.115 30.142 30.300 -0.073 0.000 0.874 326 R HN 0.272 nan 8.270 nan 0.000 0.451 327 E N 0.714 120.794 120.200 -0.200 0.000 2.401 327 E HA -0.167 4.182 4.350 -0.002 0.000 0.199 327 E C 1.138 177.563 176.600 -0.293 0.000 1.023 327 E CA 0.918 57.194 56.400 -0.207 0.000 0.859 327 E CB 0.079 29.661 29.700 -0.197 0.000 0.780 327 E HN 0.044 nan 8.360 nan 0.000 0.523 328 K N 0.271 120.398 120.400 -0.456 0.000 2.314 328 K HA 0.096 4.415 4.320 -0.002 0.000 0.198 328 K C 0.692 177.056 176.600 -0.393 0.000 1.045 328 K CA 0.570 56.419 56.287 -0.730 0.000 0.988 328 K CB 0.578 32.033 32.500 -1.741 0.000 0.783 328 K HN 0.092 nan 8.250 nan 0.000 0.484 329 T N -0.254 114.186 114.554 -0.191 0.000 2.908 329 T HA 0.270 4.619 4.350 -0.002 0.000 0.290 329 T C -0.334 174.353 174.700 -0.021 0.000 1.034 329 T CA -0.540 61.538 62.100 -0.036 0.000 1.010 329 T CB 2.020 70.924 68.868 0.059 0.000 1.068 329 T HN 0.032 nan 8.240 nan 0.000 0.481 330 E N 1.178 121.388 120.200 0.016 0.000 2.603 330 E HA 0.437 4.786 4.350 -0.002 0.000 0.211 330 E C 0.221 176.843 176.600 0.036 0.000 0.995 330 E CA -0.392 56.021 56.400 0.022 0.000 0.990 330 E CB 0.465 30.178 29.700 0.023 0.000 1.036 330 E HN 0.744 nan 8.360 nan 0.000 0.475 331 A N 0.923 123.760 122.820 0.029 0.000 2.462 331 A HA 0.216 4.535 4.320 -0.002 0.000 0.243 331 A C -0.227 177.314 177.584 -0.073 0.000 1.076 331 A CA -0.234 51.760 52.037 -0.071 0.000 0.773 331 A CB -0.143 18.860 19.000 0.006 0.000 1.010 331 A HN 0.355 nan 8.150 nan 0.000 0.493 332 Y N 0.178 120.429 120.300 -0.082 0.000 2.307 332 Y HA 0.509 5.058 4.550 -0.002 0.000 0.324 332 Y C 0.496 176.354 175.900 -0.070 0.000 1.238 332 Y CA -1.055 57.004 58.100 -0.068 0.000 1.280 332 Y CB 0.472 38.887 38.460 -0.075 0.000 1.248 332 Y HN 0.776 nan 8.280 nan 0.000 0.508 333 E N 1.503 121.785 120.200 0.138 0.000 2.694 333 E HA 0.145 4.495 4.350 -0.002 0.000 0.250 333 E C 1.069 177.725 176.600 0.093 0.000 0.963 333 E CA 1.290 57.740 56.400 0.083 0.000 0.949 333 E CB -0.360 29.391 29.700 0.085 0.000 0.911 333 E HN 1.111 nan 8.360 nan 0.000 0.500 334 G N 4.119 112.923 108.800 0.006 0.000 2.179 334 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.260 334 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.260 334 G C 0.750 175.587 174.900 -0.105 0.000 0.977 334 G CA 0.567 45.670 45.100 0.007 0.000 0.641 334 G HN 0.738 nan 8.290 nan 0.000 0.533 335 E N -0.416 119.521 120.200 -0.439 0.000 2.114 335 E HA -0.135 4.214 4.350 -0.002 0.000 0.199 335 E C 1.586 177.790 176.600 -0.660 0.000 1.008 335 E CA 1.633 57.493 56.400 -0.899 0.000 0.810 335 E CB -0.201 28.410 29.700 -1.815 0.000 0.739 335 E HN 0.692 nan 8.360 nan 0.000 0.456 336 F N 0.341 120.183 119.950 -0.180 0.000 2.641 336 F HA 0.236 4.762 4.527 -0.002 0.000 0.302 336 F C 0.732 176.584 175.800 0.086 0.000 1.098 336 F CA -0.457 57.471 58.000 -0.119 0.000 1.318 336 F CB 0.411 39.125 39.000 -0.476 0.000 1.035 336 F HN -0.220 nan 8.300 nan 0.000 0.551 337 K N 2.359 122.836 120.400 0.129 0.000 2.412 337 K HA 0.262 4.581 4.320 -0.002 0.000 0.281 337 K C -0.531 176.106 176.600 0.062 0.000 1.027 337 K CA 0.088 56.435 56.287 0.099 0.000 0.989 337 K CB 0.462 33.001 32.500 0.065 0.000 0.935 337 K HN 0.238 nan 8.250 nan 0.000 0.475 338 L N 3.672 124.904 121.223 0.015 0.000 2.313 338 L HA 0.419 4.758 4.340 -0.002 0.000 0.268 338 L C 0.041 176.892 176.870 -0.032 0.000 1.010 338 L CA -1.130 53.669 54.840 -0.069 0.000 0.814 338 L CB 1.643 43.594 42.059 -0.179 0.000 1.304 338 L HN 0.575 nan 8.230 nan 0.000 0.441 339 K N -0.371 120.000 120.400 -0.049 0.000 2.120 339 K HA 0.199 4.518 4.320 -0.002 0.000 0.245 339 K C 0.941 177.528 176.600 -0.021 0.000 1.024 339 K CA -0.422 55.848 56.287 -0.028 0.000 0.906 339 K CB 0.507 32.986 32.500 -0.034 0.000 1.051 339 K HN 0.513 nan 8.250 nan 0.000 0.491 340 T N 0.605 115.152 114.554 -0.013 0.000 2.653 340 T HA -0.205 4.144 4.350 -0.002 0.000 0.268 340 T C 1.524 176.221 174.700 -0.006 0.000 1.035 340 T CA 1.562 63.657 62.100 -0.008 0.000 1.154 340 T CB -0.222 68.639 68.868 -0.013 0.000 0.862 340 T HN 0.533 nan 8.240 nan 0.000 0.441 341 N N 0.339 119.033 118.700 -0.010 0.000 2.250 341 N HA -0.010 4.729 4.740 -0.002 0.000 0.181 341 N C 2.092 177.597 175.510 -0.008 0.000 1.017 341 N CA 0.717 53.764 53.050 -0.004 0.000 0.866 341 N CB -0.010 38.478 38.487 0.000 0.000 0.985 341 N HN 0.523 nan 8.380 nan 0.000 0.429 342 Q N 0.518 120.296 119.800 -0.037 0.000 2.124 342 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 342 Q C 2.102 178.084 176.000 -0.031 0.000 0.977 342 Q CA 1.088 56.845 55.803 -0.076 0.000 0.850 342 Q CB -0.063 28.580 28.738 -0.158 0.000 0.901 342 Q HN 0.276 nan 8.270 nan 0.000 0.429 343 R N 1.062 121.565 120.500 0.006 0.000 2.081 343 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 343 R C 1.980 178.349 176.300 0.116 0.000 1.131 343 R CA 1.288 57.450 56.100 0.103 0.000 0.960 343 R CB 0.128 30.477 30.300 0.081 0.000 0.856 343 R HN 0.093 nan 8.270 nan 0.000 0.436 344 K N -0.092 120.335 120.400 0.045 0.000 2.032 344 K HA -0.125 4.194 4.320 -0.002 0.000 0.209 344 K C 2.072 178.681 176.600 0.015 0.000 1.048 344 K CA 1.713 58.007 56.287 0.011 0.000 0.927 344 K CB -0.207 32.290 32.500 -0.006 0.000 0.712 344 K HN 0.066 nan 8.250 nan 0.000 0.441 345 V N 1.489 121.436 119.914 0.055 0.000 2.255 345 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 345 V C 2.099 178.276 176.094 0.138 0.000 1.051 345 V CA 1.912 64.279 62.300 0.111 0.000 1.018 345 V CB -0.623 31.259 31.823 0.098 0.000 0.641 345 V HN 0.208 nan 8.190 nan 0.000 0.445 346 F N 2.266 122.176 119.950 -0.066 0.000 2.065 346 F HA -0.297 4.229 4.527 -0.002 0.000 0.298 346 F C 2.823 178.602 175.800 -0.035 0.000 1.112 346 F CA 2.129 60.077 58.000 -0.086 0.000 1.212 346 F CB -0.911 38.016 39.000 -0.121 0.000 0.975 346 F HN 0.256 nan 8.300 nan 0.000 0.476 347 S N -0.458 115.128 115.700 -0.190 0.000 2.383 347 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 347 S C 1.863 176.341 174.600 -0.203 0.000 1.030 347 S CA 1.427 59.449 58.200 -0.297 0.000 1.002 347 S CB -0.636 62.479 63.200 -0.142 0.000 0.829 347 S HN 0.535 nan 8.310 nan 0.000 0.467 348 E N 1.422 121.549 120.200 -0.122 0.000 2.170 348 E HA 0.158 4.507 4.350 -0.002 0.000 0.191 348 E C 2.177 178.844 176.600 0.112 0.000 0.981 348 E CA 0.488 56.813 56.400 -0.125 0.000 0.830 348 E CB -0.491 28.964 29.700 -0.409 0.000 0.775 348 E HN 0.550 nan 8.360 nan 0.000 0.470 349 L N 0.468 121.822 121.223 0.219 0.000 2.043 349 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 349 L C 2.436 179.317 176.870 0.019 0.000 1.075 349 L CA 1.120 56.091 54.840 0.218 0.000 0.752 349 L CB -0.458 41.666 42.059 0.108 0.000 0.891 349 L HN 0.105 nan 8.230 nan 0.000 0.432 350 I N -0.941 119.564 120.570 -0.109 0.000 2.162 350 I HA -0.254 3.915 4.170 -0.002 0.000 0.238 350 I C 2.884 178.952 176.117 -0.081 0.000 1.076 350 I CA 1.160 62.370 61.300 -0.150 0.000 1.353 350 I CB -0.319 37.500 38.000 -0.302 0.000 1.063 350 I HN 0.164 nan 8.210 nan 0.000 0.408 351 R N 0.205 120.654 120.500 -0.085 0.000 2.062 351 R HA -0.123 4.216 4.340 -0.002 0.000 0.231 351 R C 2.095 178.394 176.300 -0.001 0.000 1.136 351 R CA 2.146 58.211 56.100 -0.059 0.000 0.948 351 R CB -0.124 30.126 30.300 -0.083 0.000 0.845 351 R HN 0.293 nan 8.270 nan 0.000 0.430 352 T N -1.402 113.179 114.554 0.046 0.000 3.021 352 T HA 0.097 4.446 4.350 -0.002 0.000 0.245 352 T C 1.614 176.449 174.700 0.226 0.000 1.028 352 T CA 0.634 62.806 62.100 0.120 0.000 1.139 352 T CB 0.098 69.034 68.868 0.112 0.000 0.884 352 T HN 0.459 nan 8.240 nan 0.000 0.457 353 G N 1.106 110.094 108.800 0.313 0.000 2.471 353 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.219 353 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.219 353 G C 0.588 175.530 174.900 0.069 0.000 1.125 353 G CA 1.121 46.394 45.100 0.289 0.000 0.775 353 G HN 0.556 nan 8.290 nan 0.000 0.548 354 D N -1.635 118.789 120.400 0.041 0.000 3.012 354 D HA -0.169 4.470 4.640 -0.002 0.000 0.222 354 D C 0.320 176.606 176.300 -0.023 0.000 1.167 354 D CA 0.308 54.314 54.000 0.010 0.000 0.854 354 D CB -1.621 39.206 40.800 0.045 0.000 1.107 354 D HN 0.321 nan 8.370 nan 0.000 0.421 355 L N -0.263 120.915 121.223 -0.074 0.000 2.397 355 L HA 0.440 4.779 4.340 -0.002 0.000 0.271 355 L C -1.460 175.389 176.870 -0.034 0.000 1.148 355 L CA -1.786 53.018 54.840 -0.060 0.000 0.825 355 L CB 0.279 42.272 42.059 -0.110 0.000 1.117 355 L HN -0.062 nan 8.230 nan 0.000 0.456 356 P HA -0.024 nan 4.420 nan 0.000 0.267 356 P C 0.964 178.285 177.300 0.036 0.000 1.200 356 P CA -0.243 62.861 63.100 0.008 0.000 0.772 356 P CB 0.638 32.358 31.700 0.035 0.000 0.855 357 V N 1.425 121.354 119.914 0.024 0.000 2.282 357 V HA -0.231 3.888 4.120 -0.002 0.000 0.249 357 V C 1.904 178.121 176.094 0.205 0.000 1.057 357 V CA 2.029 64.375 62.300 0.076 0.000 1.032 357 V CB -1.355 30.489 31.823 0.035 0.000 0.645 357 V HN 0.737 nan 8.190 nan 0.000 0.447 358 W N 0.167 121.447 121.300 -0.034 0.000 2.363 358 W HA -0.184 4.475 4.660 -0.002 0.000 0.296 358 W C 2.146 178.643 176.519 -0.036 0.000 1.212 358 W CA 1.658 58.963 57.345 -0.067 0.000 1.260 358 W CB -0.185 29.206 29.460 -0.115 0.000 1.131 358 W HN 0.217 nan 8.180 nan 0.000 0.530 359 L N 1.635 122.986 121.223 0.213 0.000 2.027 359 L HA 0.025 4.364 4.340 -0.002 0.000 0.206 359 L C 2.566 179.276 176.870 -0.266 0.000 1.074 359 L CA 2.669 57.490 54.840 -0.031 0.000 0.745 359 L CB -1.536 40.635 42.059 0.186 0.000 0.898 359 L HN 0.068 nan 8.230 nan 0.000 0.433 360 A N -0.829 121.942 122.820 -0.082 0.000 1.917 360 A HA -0.326 3.993 4.320 -0.002 0.000 0.219 360 A C 2.325 179.892 177.584 -0.028 0.000 1.182 360 A CA 2.213 54.225 52.037 -0.042 0.000 0.633 360 A CB -1.338 17.688 19.000 0.043 0.000 0.819 360 A HN 0.539 nan 8.150 nan 0.000 0.448 361 F N 0.543 120.417 119.950 -0.125 0.000 2.126 361 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 361 F C 2.621 177.998 175.800 -0.704 0.000 1.096 361 F CA 2.164 59.886 58.000 -0.463 0.000 1.255 361 F CB -0.088 38.570 39.000 -0.570 0.000 0.997 361 F HN 0.225 nan 8.300 nan 0.000 0.479 362 Q N 0.095 119.385 119.800 -0.851 0.000 2.061 362 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 362 Q C 2.541 177.569 176.000 -1.620 0.000 0.984 362 Q CA 1.842 56.817 55.803 -1.380 0.000 0.846 362 Q CB -1.290 26.249 28.738 -1.998 0.000 0.902 362 Q HN 0.388 nan 8.270 nan 0.000 0.421 363 V N 1.288 120.349 119.914 -1.422 0.000 2.307 363 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 363 V C 2.400 178.087 176.094 -0.678 0.000 1.045 363 V CA 1.801 63.387 62.300 -1.189 0.000 1.024 363 V CB -1.209 30.000 31.823 -1.025 0.000 0.651 363 V HN 0.342 nan 8.190 nan 0.000 0.449 364 A N 0.883 123.369 122.820 -0.556 0.000 1.873 364 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 364 A C 2.529 179.826 177.584 -0.478 0.000 1.186 364 A CA 2.178 53.977 52.037 -0.396 0.000 0.616 364 A CB -0.831 17.999 19.000 -0.283 0.000 0.823 364 A HN 0.675 nan 8.150 nan 0.000 0.442 365 S N -0.100 115.167 115.700 -0.722 0.000 2.474 365 S HA 0.175 4.645 4.470 -0.002 0.000 0.235 365 S C 1.674 176.061 174.600 -0.355 0.000 0.997 365 S CA 0.985 58.818 58.200 -0.612 0.000 0.949 365 S CB -0.428 62.271 63.200 -0.836 0.000 0.766 365 S HN 0.891 nan 8.310 nan 0.000 0.517 366 A N 1.527 124.139 122.820 -0.347 0.000 2.259 366 A HA 0.243 4.562 4.320 -0.002 0.000 0.208 366 A C 0.906 178.445 177.584 -0.075 0.000 1.201 366 A CA 0.202 52.163 52.037 -0.127 0.000 0.824 366 A CB -0.618 18.405 19.000 0.038 0.000 0.838 366 A HN 0.516 nan 8.150 nan 0.000 0.485 367 N N -1.587 117.036 118.700 -0.129 0.000 2.800 367 N HA -0.133 4.606 4.740 -0.002 0.000 0.250 367 N C -0.155 175.331 175.510 -0.040 0.000 1.078 367 N CA 1.011 54.016 53.050 -0.074 0.000 0.804 367 N CB -1.870 36.595 38.487 -0.037 0.000 1.135 367 N HN 0.273 nan 8.380 nan 0.000 0.565 368 V N 1.153 121.031 119.914 -0.059 0.000 2.637 368 V HA 0.049 4.168 4.120 -0.002 0.000 0.296 368 V C 1.039 177.119 176.094 -0.024 0.000 1.046 368 V CA 0.005 62.294 62.300 -0.019 0.000 1.066 368 V CB 1.320 33.133 31.823 -0.017 0.000 0.968 368 V HN 0.031 nan 8.190 nan 0.000 0.483 369 E N 2.162 122.339 120.200 -0.037 0.000 2.349 369 E HA 0.074 4.423 4.350 -0.002 0.000 0.265 369 E C 0.516 177.103 176.600 -0.020 0.000 1.064 369 E CA -0.299 56.080 56.400 -0.036 0.000 0.886 369 E CB 0.759 30.377 29.700 -0.136 0.000 1.036 369 E HN 0.673 nan 8.360 nan 0.000 0.413 370 Y N 3.168 123.483 120.300 0.024 0.000 2.165 370 Y HA -0.273 4.276 4.550 -0.001 0.000 0.286 370 Y C 2.214 178.173 175.900 0.099 0.000 1.155 370 Y CA 2.409 60.578 58.100 0.115 0.000 1.164 370 Y CB 0.066 38.615 38.460 0.148 0.000 0.978 370 Y HN 0.648 nan 8.280 nan 0.000 0.513 371 H N -1.813 117.303 119.070 0.076 0.000 2.555 371 H HA 0.057 4.612 4.556 -0.002 0.000 0.269 371 H C -0.248 175.039 175.328 -0.069 0.000 0.988 371 H CA 0.818 56.838 56.048 -0.046 0.000 1.178 371 H CB -0.492 29.307 29.762 0.063 0.000 1.373 371 H HN 0.300 nan 8.280 nan 0.000 0.588 372 D N 1.435 121.593 120.400 -0.403 0.000 2.456 372 D HA 0.073 4.712 4.640 -0.002 0.000 0.219 372 D C 0.598 176.911 176.300 0.023 0.000 1.126 372 D CA -0.545 53.342 54.000 -0.189 0.000 0.890 372 D CB 0.634 41.303 40.800 -0.219 0.000 1.025 372 D HN 0.039 nan 8.370 nan 0.000 0.511 373 R N 3.245 123.699 120.500 -0.077 0.000 2.334 373 R HA 0.015 4.354 4.340 -0.002 0.000 0.220 373 R C 1.705 177.888 176.300 -0.195 0.000 0.917 373 R CA 0.034 55.986 56.100 -0.247 0.000 1.073 373 R CB -0.299 29.766 30.300 -0.392 0.000 1.056 373 R HN 0.545 nan 8.270 nan 0.000 0.506 374 K N 1.175 121.609 120.400 0.056 0.000 2.209 374 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 374 K C 1.662 178.332 176.600 0.116 0.000 1.048 374 K CA 1.253 57.636 56.287 0.161 0.000 0.940 374 K CB -0.367 32.214 32.500 0.136 0.000 0.729 374 K HN 0.353 nan 8.250 nan 0.000 0.451 375 W N 0.767 122.111 121.300 0.074 0.000 2.424 375 W HA -0.135 4.524 4.660 -0.001 0.000 0.264 375 W C 0.743 177.266 176.519 0.008 0.000 1.229 375 W CA 0.415 57.791 57.345 0.051 0.000 1.208 375 W CB -1.149 28.433 29.460 0.203 0.000 1.127 375 W HN 0.060 nan 8.180 nan 0.000 0.588 376 C N 0.168 118.916 119.300 -0.920 0.000 2.522 376 C HA 0.049 4.508 4.460 -0.002 0.000 0.271 376 C C 1.884 176.337 174.990 -0.894 0.000 1.425 376 C CA 0.477 58.812 59.018 -1.139 0.000 1.751 376 C CB -1.937 24.801 27.740 -1.670 0.000 1.775 376 C HN 0.304 nan 8.230 nan 0.000 0.557 377 F N 0.381 120.266 119.950 -0.109 0.000 2.834 377 F HA 0.152 4.678 4.527 -0.001 0.000 0.332 377 F C 1.295 177.071 175.800 -0.040 0.000 1.056 377 F CA 0.071 58.029 58.000 -0.071 0.000 1.178 377 F CB -0.131 38.801 39.000 -0.112 0.000 1.037 377 F HN 0.126 nan 8.300 nan 0.000 0.580 378 D N 0.066 120.538 120.400 0.121 0.000 2.424 378 D HA 0.209 4.848 4.640 -0.002 0.000 0.220 378 D C 1.010 177.308 176.300 -0.003 0.000 1.150 378 D CA 0.002 54.039 54.000 0.062 0.000 0.831 378 D CB -0.407 40.430 40.800 0.062 0.000 0.981 378 D HN 0.101 nan 8.370 nan 0.000 0.500 379 G N 1.021 109.817 108.800 -0.006 0.000 2.611 379 G HA2 0.390 4.349 3.960 -0.002 0.000 0.273 379 G HA3 0.390 4.349 3.960 -0.002 0.000 0.273 379 G C -2.216 172.615 174.900 -0.116 0.000 1.305 379 G CA -1.051 43.999 45.100 -0.082 0.000 1.010 379 G HN 0.085 nan 8.290 nan 0.000 0.509 380 P HA 0.103 nan 4.420 nan 0.000 0.274 380 P C 0.145 177.376 177.300 -0.115 0.000 1.237 380 P CA -0.324 62.651 63.100 -0.210 0.000 0.793 380 P CB 1.063 32.566 31.700 -0.328 0.000 0.977 381 N N 0.666 119.332 118.700 -0.057 0.000 2.205 381 N HA -0.214 4.525 4.740 -0.002 0.000 0.186 381 N C 1.534 177.058 175.510 0.024 0.000 1.015 381 N CA 1.011 54.057 53.050 -0.007 0.000 0.862 381 N CB -0.343 38.140 38.487 -0.007 0.000 0.986 381 N HN 0.649 nan 8.380 nan 0.000 0.429 382 E N 0.710 120.918 120.200 0.014 0.000 2.401 382 E HA -0.199 4.150 4.350 -0.002 0.000 0.199 382 E C 0.647 177.384 176.600 0.228 0.000 1.023 382 E CA 1.085 57.537 56.400 0.086 0.000 0.859 382 E CB -0.288 29.457 29.700 0.074 0.000 0.780 382 E HN 0.653 nan 8.360 nan 0.000 0.523 383 H N -0.093 118.982 119.070 0.009 0.000 2.549 383 H HA 0.160 4.715 4.556 -0.002 0.000 0.279 383 H C 0.043 175.380 175.328 0.013 0.000 1.018 383 H CA -0.932 55.124 56.048 0.015 0.000 1.175 383 H CB 0.521 30.293 29.762 0.016 0.000 1.485 383 H HN 0.109 nan 8.280 nan 0.000 0.543 384 L N 2.673 123.971 121.223 0.124 0.000 2.584 384 L HA -0.022 4.317 4.340 -0.002 0.000 0.272 384 L C -0.329 176.573 176.870 0.053 0.000 1.195 384 L CA 0.411 55.296 54.840 0.075 0.000 0.920 384 L CB 0.094 42.184 42.059 0.052 0.000 1.173 384 L HN 0.137 nan 8.230 nan 0.000 0.489 385 L N 6.418 127.668 121.223 0.044 0.000 2.371 385 L HA 0.357 4.696 4.340 -0.002 0.000 0.272 385 L C -0.253 176.632 176.870 0.026 0.000 1.124 385 L CA -0.386 54.466 54.840 0.020 0.000 0.816 385 L CB 0.652 42.718 42.059 0.010 0.000 1.129 385 L HN 0.573 nan 8.230 nan 0.000 0.448 386 L N 2.799 124.032 121.223 0.015 0.000 2.381 386 L HA 0.600 4.939 4.340 -0.002 0.000 0.268 386 L C -0.396 176.486 176.870 0.020 0.000 0.997 386 L CA -0.537 54.316 54.840 0.020 0.000 0.818 386 L CB 2.269 44.338 42.059 0.016 0.000 1.310 386 L HN 0.541 nan 8.230 nan 0.000 0.416 387 E N 2.244 122.461 120.200 0.028 0.000 2.308 387 E HA 0.151 4.500 4.350 -0.002 0.000 0.275 387 E C -0.763 175.854 176.600 0.029 0.000 0.890 387 E CA -0.610 55.809 56.400 0.031 0.000 0.754 387 E CB 1.875 31.602 29.700 0.044 0.000 1.207 387 E HN 0.602 nan 8.360 nan 0.000 0.426 388 N N 3.831 122.545 118.700 0.025 0.000 2.708 388 N HA -0.258 4.481 4.740 -0.002 0.000 0.251 388 N C -0.521 175.000 175.510 0.019 0.000 1.017 388 N CA 1.376 54.438 53.050 0.020 0.000 0.742 388 N CB -1.078 37.420 38.487 0.019 0.000 0.943 388 N HN 0.698 nan 8.380 nan 0.000 0.539 389 N N -2.479 116.231 118.700 0.018 0.000 2.778 389 N HA -0.241 4.498 4.740 -0.002 0.000 0.249 389 N C -0.894 174.628 175.510 0.020 0.000 1.069 389 N CA 1.574 54.634 53.050 0.017 0.000 0.831 389 N CB -0.927 37.568 38.487 0.015 0.000 1.142 389 N HN 0.752 nan 8.380 nan 0.000 0.573 390 Q N 0.373 120.187 119.800 0.024 0.000 2.377 390 Q HA 0.271 4.611 4.340 -0.002 0.000 0.271 390 Q C 0.111 176.131 176.000 0.033 0.000 1.077 390 Q CA -0.914 54.906 55.803 0.027 0.000 0.820 390 Q CB 1.920 30.675 28.738 0.029 0.000 1.347 390 Q HN 0.164 nan 8.270 nan 0.000 0.444 391 E N 1.827 122.046 120.200 0.032 0.000 2.442 391 E HA 0.020 4.369 4.350 -0.002 0.000 0.260 391 E C -0.786 175.842 176.600 0.048 0.000 1.148 391 E CA 0.250 56.672 56.400 0.037 0.000 0.976 391 E CB 0.564 30.282 29.700 0.029 0.000 0.967 391 E HN 0.443 nan 8.360 nan 0.000 0.454 392 I N 1.721 122.326 120.570 0.058 0.000 2.371 392 I HA 0.083 4.252 4.170 -0.002 0.000 0.282 392 I C 0.311 176.467 176.117 0.065 0.000 1.031 392 I CA -0.478 60.868 61.300 0.076 0.000 1.180 392 I CB 0.947 39.006 38.000 0.098 0.000 1.336 392 I HN 0.463 nan 8.210 nan 0.000 0.467 393 E N 6.353 126.582 120.200 0.048 0.000 2.289 393 E HA 0.535 4.884 4.350 -0.002 0.000 0.278 393 E C -0.997 175.608 176.600 0.008 0.000 1.032 393 E CA -0.531 55.843 56.400 -0.044 0.000 0.854 393 E CB 1.770 31.414 29.700 -0.094 0.000 1.046 393 E HN 0.277 nan 8.360 nan 0.000 0.409 394 V N 3.665 123.511 119.914 -0.113 0.000 3.113 394 V HA 0.400 4.519 4.120 -0.002 0.000 0.316 394 V C -0.942 175.049 176.094 -0.172 0.000 1.125 394 V CA -0.869 61.455 62.300 0.040 0.000 1.026 394 V CB 2.095 34.011 31.823 0.155 0.000 1.080 394 V HN 0.765 nan 8.190 nan 0.000 0.444 395 W N 2.197 123.484 121.300 -0.023 0.000 2.587 395 W HA 0.363 5.022 4.660 -0.002 0.000 0.324 395 W C 0.473 176.947 176.519 -0.075 0.000 1.008 395 W CA -0.458 56.845 57.345 -0.069 0.000 1.265 395 W CB 1.967 31.398 29.460 -0.050 0.000 1.328 395 W HN 0.819 nan 8.180 nan 0.000 0.432 396 T N -0.091 114.440 114.554 -0.039 0.000 2.750 396 T HA 0.127 4.476 4.350 -0.002 0.000 0.351 396 T C 1.510 176.215 174.700 0.008 0.000 1.082 396 T CA 0.167 62.233 62.100 -0.057 0.000 1.022 396 T CB 0.914 69.660 68.868 -0.204 0.000 1.249 396 T HN 0.465 nan 8.240 nan 0.000 0.520 397 R N 0.027 120.516 120.500 -0.018 0.000 2.120 397 R HA -0.078 4.261 4.340 -0.002 0.000 0.234 397 R C 2.606 178.911 176.300 0.007 0.000 1.123 397 R CA 1.245 57.342 56.100 -0.004 0.000 0.975 397 R CB -0.281 30.010 30.300 -0.015 0.000 0.866 397 R HN 0.663 nan 8.270 nan 0.000 0.446 398 Q N 0.622 120.422 119.800 -0.000 0.000 2.204 398 Q HA -0.013 4.326 4.340 -0.002 0.000 0.198 398 Q C 0.124 176.156 176.000 0.054 0.000 0.946 398 Q CA 1.256 57.065 55.803 0.010 0.000 0.859 398 Q CB 0.667 29.398 28.738 -0.013 0.000 0.946 398 Q HN 0.393 nan 8.270 nan 0.000 0.474 399 G N 2.102 110.961 108.800 0.099 0.000 2.894 399 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.263 399 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.263 399 G C -0.729 174.368 174.900 0.328 0.000 1.013 399 G CA 0.436 45.727 45.100 0.319 0.000 1.226 399 G HN 0.394 nan 8.290 nan 0.000 0.563 400 Q N -0.562 119.303 119.800 0.108 0.000 2.737 400 Q HA 0.617 4.956 4.340 -0.002 0.000 0.307 400 Q C -0.071 175.580 176.000 -0.582 0.000 0.905 400 Q CA -0.956 54.840 55.803 -0.011 0.000 0.753 400 Q CB 0.829 29.562 28.738 -0.009 0.000 1.463 400 Q HN 0.438 nan 8.270 nan 0.000 0.455 401 R N 2.099 122.325 120.500 -0.457 0.000 2.345 401 R HA 0.240 4.579 4.340 -0.002 0.000 0.331 401 R C -0.845 175.136 176.300 -0.532 0.000 1.067 401 R CA 0.383 56.092 56.100 -0.652 0.000 0.962 401 R CB -0.069 30.032 30.300 -0.331 0.000 0.987 401 R HN 0.442 nan 8.270 nan 0.000 0.451 402 R N 2.359 122.468 120.500 -0.652 0.000 2.740 402 R HA 0.403 4.742 4.340 -0.002 0.000 0.282 402 R C -0.296 175.852 176.300 -0.254 0.000 0.969 402 R CA -0.956 54.865 56.100 -0.465 0.000 0.918 402 R CB 1.965 31.764 30.300 -0.836 0.000 1.175 402 R HN 0.323 nan 8.270 nan 0.000 0.464 403 V N -0.370 119.512 119.914 -0.054 0.000 2.630 403 V HA 0.441 4.560 4.120 -0.002 0.000 0.305 403 V C -0.129 176.088 176.094 0.205 0.000 1.046 403 V CA -1.317 61.011 62.300 0.046 0.000 0.934 403 V CB 1.457 33.289 31.823 0.016 0.000 1.003 403 V HN 0.428 nan 8.190 nan 0.000 0.451 404 L N 3.603 124.929 121.223 0.172 0.000 2.477 404 L HA 0.448 4.787 4.340 -0.002 0.000 0.272 404 L C 0.400 177.330 176.870 0.100 0.000 1.157 404 L CA 0.758 55.684 54.840 0.143 0.000 0.889 404 L CB 0.011 42.164 42.059 0.157 0.000 1.158 404 L HN 1.011 nan 8.230 nan 0.000 0.473 405 K N 5.216 125.659 120.400 0.072 0.000 3.009 405 K HA 0.280 4.599 4.320 -0.002 0.000 0.228 405 K C -2.803 173.854 176.600 0.095 0.000 1.307 405 K CA -0.860 55.482 56.287 0.092 0.000 0.882 405 K CB 1.085 33.642 32.500 0.095 0.000 1.275 405 K HN 0.245 nan 8.250 nan 0.000 0.551 406 P HA 0.120 nan 4.420 nan 0.000 0.277 406 P C 0.031 177.512 177.300 0.302 0.000 1.240 406 P CA -0.352 62.878 63.100 0.216 0.000 0.798 406 P CB 1.383 33.265 31.700 0.303 0.000 0.979 407 R N 1.379 121.992 120.500 0.188 0.000 2.127 407 R HA -0.056 4.283 4.340 -0.002 0.000 0.238 407 R C 0.205 176.290 176.300 -0.359 0.000 1.134 407 R CA 1.432 57.340 56.100 -0.319 0.000 0.975 407 R CB 0.095 29.780 30.300 -1.025 0.000 0.865 407 R HN 0.597 nan 8.270 nan 0.000 0.447 408 W N 0.213 121.747 121.300 0.389 0.000 2.656 408 W HA 0.282 4.941 4.660 -0.001 0.000 0.327 408 W C -1.086 175.538 176.519 0.175 0.000 1.041 408 W CA -1.339 56.172 57.345 0.275 0.000 1.229 408 W CB 0.903 30.417 29.460 0.090 0.000 1.397 408 W HN -0.129 nan 8.180 nan 0.000 0.479 409 L N 4.243 125.549 121.223 0.137 0.000 2.255 409 L HA 0.311 4.650 4.340 -0.002 0.000 0.289 409 L C -0.317 176.562 176.870 0.015 0.000 1.046 409 L CA 0.478 55.235 54.840 -0.138 0.000 0.816 409 L CB 0.292 42.029 42.059 -0.536 0.000 1.197 409 L HN 0.233 nan 8.230 nan 0.000 0.427 410 D N 3.032 123.435 120.400 0.006 0.000 2.471 410 D HA 0.300 4.939 4.640 -0.002 0.000 0.245 410 D C 0.995 177.209 176.300 -0.144 0.000 1.116 410 D CA -0.194 53.764 54.000 -0.071 0.000 0.853 410 D CB 2.052 42.909 40.800 0.094 0.000 1.123 410 D HN 0.671 nan 8.370 nan 0.000 0.540 411 G N 3.192 111.889 108.800 -0.172 0.000 2.527 411 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 411 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 411 G C 1.422 176.244 174.900 -0.130 0.000 1.117 411 G CA 0.325 45.337 45.100 -0.146 0.000 0.759 411 G HN 0.480 nan 8.290 nan 0.000 0.556 412 R N -0.375 120.046 120.500 -0.132 0.000 2.189 412 R HA 0.133 4.472 4.340 -0.002 0.000 0.218 412 R C 2.331 178.566 176.300 -0.107 0.000 1.074 412 R CA 0.396 56.432 56.100 -0.107 0.000 0.991 412 R CB -0.250 29.994 30.300 -0.093 0.000 0.883 412 R HN 0.399 nan 8.270 nan 0.000 0.457 413 I N 0.349 120.819 120.570 -0.167 0.000 2.248 413 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 413 I C 1.794 177.852 176.117 -0.098 0.000 1.107 413 I CA 1.743 62.911 61.300 -0.221 0.000 1.373 413 I CB -0.255 37.441 38.000 -0.507 0.000 1.055 413 I HN 0.257 nan 8.210 nan 0.000 0.418 414 T N -3.770 110.735 114.554 -0.081 0.000 3.182 414 T HA 0.160 4.509 4.350 -0.002 0.000 0.277 414 T C 1.398 176.086 174.700 -0.020 0.000 1.013 414 T CA 0.206 62.289 62.100 -0.028 0.000 0.900 414 T CB -0.012 68.841 68.868 -0.024 0.000 1.098 414 T HN 0.312 nan 8.240 nan 0.000 0.543 415 S N 1.387 117.065 115.700 -0.037 0.000 2.453 415 S HA 0.121 4.590 4.470 -0.002 0.000 0.231 415 S C 0.406 175.003 174.600 -0.006 0.000 1.005 415 S CA 0.471 58.652 58.200 -0.031 0.000 0.949 415 S CB -0.490 62.678 63.200 -0.053 0.000 0.774 415 S HN 0.845 nan 8.310 nan 0.000 0.510 416 D N -1.314 119.083 120.400 -0.006 0.000 2.692 416 D HA 0.164 4.803 4.640 -0.002 0.000 0.303 416 D C 0.669 176.974 176.300 0.007 0.000 1.278 416 D CA -0.547 53.458 54.000 0.009 0.000 0.852 416 D CB -0.102 40.675 40.800 -0.040 0.000 1.375 416 D HN 0.134 nan 8.370 nan 0.000 0.453 417 H N -0.390 118.695 119.070 0.024 0.000 2.470 417 H HA 0.095 4.650 4.556 -0.002 0.000 0.289 417 H C 1.372 176.724 175.328 0.040 0.000 1.033 417 H CA 0.701 56.767 56.048 0.030 0.000 1.331 417 H CB -0.092 29.683 29.762 0.021 0.000 1.414 417 H HN 0.323 nan 8.280 nan 0.000 0.545 418 L N 0.823 121.752 121.223 -0.489 0.000 2.027 418 L HA -0.154 4.185 4.340 -0.002 0.000 0.206 418 L C 2.353 179.185 176.870 -0.064 0.000 1.074 418 L CA 1.126 55.819 54.840 -0.244 0.000 0.745 418 L CB -0.489 41.400 42.059 -0.283 0.000 0.898 418 L HN 0.187 nan 8.230 nan 0.000 0.433 419 N N 0.203 118.869 118.700 -0.058 0.000 2.120 419 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 419 N C 1.742 177.294 175.510 0.071 0.000 1.024 419 N CA 1.091 54.144 53.050 0.005 0.000 0.852 419 N CB -0.396 38.078 38.487 -0.021 0.000 1.003 419 N HN 0.125 nan 8.380 nan 0.000 0.424 420 L N 1.764 123.029 121.223 0.070 0.000 2.017 420 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 420 L C 2.152 179.119 176.870 0.161 0.000 1.073 420 L CA 1.816 56.731 54.840 0.125 0.000 0.745 420 L CB -0.685 41.438 42.059 0.107 0.000 0.894 420 L HN 0.094 nan 8.230 nan 0.000 0.432 421 K N -1.283 119.194 120.400 0.129 0.000 2.063 421 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 421 K C 2.334 179.008 176.600 0.123 0.000 1.048 421 K CA 1.617 57.978 56.287 0.123 0.000 0.928 421 K CB -0.349 32.219 32.500 0.115 0.000 0.713 421 K HN 0.412 nan 8.250 nan 0.000 0.442 422 S N -0.288 115.486 115.700 0.123 0.000 2.356 422 S HA -0.171 4.298 4.470 -0.002 0.000 0.223 422 S C 1.750 176.462 174.600 0.188 0.000 1.032 422 S CA 1.152 59.432 58.200 0.132 0.000 1.005 422 S CB -0.481 62.784 63.200 0.109 0.000 0.867 422 S HN 0.477 nan 8.310 nan 0.000 0.449 423 F N 1.914 121.904 119.950 0.066 0.000 2.186 423 F HA 0.088 4.614 4.527 -0.001 0.000 0.299 423 F C 2.111 177.972 175.800 0.103 0.000 1.090 423 F CA 1.476 59.525 58.000 0.082 0.000 1.307 423 F CB -0.257 38.759 39.000 0.027 0.000 1.019 423 F HN 0.162 nan 8.300 nan 0.000 0.489 424 K N 0.100 120.572 120.400 0.119 0.000 2.057 424 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 424 K C 1.998 178.588 176.600 -0.016 0.000 1.049 424 K CA 1.927 58.237 56.287 0.037 0.000 0.931 424 K CB -0.262 32.304 32.500 0.111 0.000 0.714 424 K HN 0.348 nan 8.250 nan 0.000 0.440 425 E N 0.022 120.240 120.200 0.030 0.000 2.051 425 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 425 E C 1.799 178.385 176.600 -0.024 0.000 0.991 425 E CA 1.161 57.576 56.400 0.025 0.000 0.799 425 E CB -0.150 29.589 29.700 0.065 0.000 0.748 425 E HN 0.219 nan 8.360 nan 0.000 0.449 426 F N 1.390 121.230 119.950 -0.183 0.000 2.069 426 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 426 F C 2.181 177.743 175.800 -0.397 0.000 1.113 426 F CA 1.711 59.553 58.000 -0.264 0.000 1.214 426 F CB -0.383 38.445 39.000 -0.288 0.000 0.978 426 F HN -0.032 nan 8.300 nan 0.000 0.474 427 A N -0.716 121.780 122.820 -0.540 0.000 1.972 427 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 427 A C 2.215 179.665 177.584 -0.223 0.000 1.169 427 A CA 1.843 53.500 52.037 -0.634 0.000 0.635 427 A CB -1.169 17.344 19.000 -0.811 0.000 0.810 427 A HN 0.429 nan 8.150 nan 0.000 0.446 428 S N -1.405 114.218 115.700 -0.129 0.000 2.555 428 S HA 0.293 4.763 4.470 -0.002 0.000 0.230 428 S C 1.418 175.959 174.600 -0.098 0.000 0.978 428 S CA 0.882 59.061 58.200 -0.036 0.000 0.934 428 S CB -0.214 62.993 63.200 0.011 0.000 0.766 428 S HN 1.666 nan 8.310 nan 0.000 0.533 429 G N 1.786 110.449 108.800 -0.229 0.000 2.137 429 G HA2 -0.306 3.654 3.960 -0.002 0.000 0.237 429 G HA3 -0.306 3.654 3.960 -0.002 0.000 0.237 429 G C 0.692 175.512 174.900 -0.135 0.000 1.002 429 G CA 0.602 45.563 45.100 -0.231 0.000 0.702 429 G HN 0.492 nan 8.290 nan 0.000 0.515 430 K N -0.771 119.568 120.400 -0.102 0.000 2.217 430 K HA 0.111 4.430 4.320 -0.002 0.000 0.202 430 K C 1.543 178.150 176.600 0.013 0.000 1.051 430 K CA 0.836 57.108 56.287 -0.025 0.000 0.952 430 K CB 0.060 32.562 32.500 0.003 0.000 0.736 430 K HN 0.473 nan 8.250 nan 0.000 0.453 431 R N 0.000 120.507 120.500 0.011 0.000 2.786 431 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 431 R CA 0.000 56.178 56.100 0.130 0.000 0.921 431 R CB 0.000 30.434 30.300 0.223 0.000 0.687 431 R HN 0.000 nan 8.270 nan 0.000 0.535