REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xxx_1_H DATA FIRST_RESID 5 DATA SEQUENCE GFDVAARLGT LLTAMVTPFS GDGSLDTATA ARLANHLVDQ GCDGLVVSGT DATA SEQUENCE TGESPTTTDG EKIELLRAVL EAVGDRARVI AGAGTYDTAH SIRLAKACAA DATA SEQUENCE EGAHGLLVVT PYYSKPPQRG LQAHFTAVAD ATELPMLLYD IPGRSAVPIE DATA SEQUENCE PDTIRALASH PNIVGVKDAK ADLHSGAQIM ADTGLAYYSG DDALNLPWLA DATA SEQUENCE MGATGFISVI AHLAAGQLRE LLSAFGSGDI ATARKINIAV APLCNAMSRL DATA SEQUENCE GGVTLSKAGL RLQGIDVGDP RLPQVAATPE QIDALAADMR AASVLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 5 G C 0.000 174.960 174.900 0.101 0.000 0.946 5 G CA 0.000 45.146 45.100 0.076 0.000 0.502 6 F N 1.687 121.638 119.950 0.003 0.000 2.541 6 F HA 0.368 4.896 4.527 0.002 0.000 0.378 6 F C 0.323 176.124 175.800 0.001 0.000 1.068 6 F CA -0.297 57.706 58.000 0.004 0.000 1.199 6 F CB 1.054 40.061 39.000 0.010 0.000 1.091 6 F HN 0.263 nan 8.300 nan 0.000 0.555 7 D N 6.347 126.419 120.400 -0.547 0.000 2.468 7 D HA 0.113 4.754 4.640 0.001 0.000 0.218 7 D C 1.050 177.009 176.300 -0.568 0.000 1.155 7 D CA -0.026 53.729 54.000 -0.408 0.000 0.924 7 D CB 0.830 41.454 40.800 -0.292 0.000 1.029 7 D HN 0.410 nan 8.370 nan 0.000 0.515 8 V N 3.783 123.558 119.914 -0.231 0.000 2.332 8 V HA -0.262 3.859 4.120 0.001 0.000 0.248 8 V C 2.520 178.610 176.094 -0.006 0.000 1.055 8 V CA 2.110 64.422 62.300 0.021 0.000 1.038 8 V CB -0.725 31.264 31.823 0.276 0.000 0.651 8 V HN 0.624 nan 8.190 nan 0.000 0.450 9 A N -0.092 122.699 122.820 -0.048 0.000 1.933 9 A HA -0.075 4.246 4.320 0.001 0.000 0.218 9 A C 2.377 179.920 177.584 -0.068 0.000 1.175 9 A CA 2.114 54.130 52.037 -0.036 0.000 0.628 9 A CB -0.648 18.313 19.000 -0.066 0.000 0.814 9 A HN 0.580 nan 8.150 nan 0.000 0.444 10 A N -1.005 121.733 122.820 -0.137 0.000 1.930 10 A HA -0.012 4.308 4.320 0.001 0.000 0.215 10 A C 2.211 179.687 177.584 -0.180 0.000 1.176 10 A CA 0.993 52.938 52.037 -0.153 0.000 0.632 10 A CB -0.278 18.619 19.000 -0.171 0.000 0.819 10 A HN 0.357 nan 8.150 nan 0.000 0.445 11 R N -0.683 119.662 120.500 -0.257 0.000 2.161 11 R HA 0.191 4.532 4.340 0.001 0.000 0.213 11 R C 1.460 177.728 176.300 -0.053 0.000 1.055 11 R CA 0.878 56.844 56.100 -0.223 0.000 0.996 11 R CB -0.295 29.715 30.300 -0.484 0.000 0.901 11 R HN 0.546 nan 8.270 nan 0.000 0.456 12 L N -1.637 119.590 121.223 0.006 0.000 2.717 12 L HA 0.304 4.645 4.340 0.001 0.000 0.239 12 L C 0.751 177.622 176.870 0.002 0.000 1.086 12 L CA 0.295 55.156 54.840 0.035 0.000 0.897 12 L CB 0.480 42.596 42.059 0.095 0.000 1.214 12 L HN 0.253 nan 8.230 nan 0.000 0.508 13 G N 0.572 109.396 108.800 0.040 0.000 2.541 13 G HA2 -0.171 3.790 3.960 0.001 0.000 0.686 13 G HA3 -0.171 3.790 3.960 0.001 0.000 0.686 13 G C 0.234 175.217 174.900 0.138 0.000 1.286 13 G CA -0.070 45.051 45.100 0.035 0.000 0.894 13 G HN 0.082 nan 8.290 nan 0.000 0.575 14 T N -2.860 111.726 114.554 0.053 0.000 3.019 14 T HA 0.532 4.883 4.350 0.001 0.000 0.247 14 T C 0.592 175.265 174.700 -0.045 0.000 0.992 14 T CA 1.259 63.362 62.100 0.004 0.000 1.036 14 T CB 0.366 69.176 68.868 -0.096 0.000 1.063 14 T HN 1.614 nan 8.240 nan 0.000 0.476 15 L N 1.882 123.082 121.223 -0.038 0.000 2.372 15 L HA 0.753 5.094 4.340 0.001 0.000 0.273 15 L C -1.884 174.979 176.870 -0.011 0.000 0.989 15 L CA -1.189 53.639 54.840 -0.020 0.000 0.841 15 L CB 1.250 43.292 42.059 -0.029 0.000 1.225 15 L HN 0.154 nan 8.230 nan 0.000 0.414 16 L N 3.622 124.841 121.223 -0.006 0.000 2.362 16 L HA 0.681 5.022 4.340 0.001 0.000 0.271 16 L C 0.247 177.071 176.870 -0.077 0.000 1.002 16 L CA -0.255 54.544 54.840 -0.069 0.000 0.818 16 L CB 2.336 44.313 42.059 -0.138 0.000 1.298 16 L HN 0.493 nan 8.230 nan 0.000 0.420 17 T N 1.404 115.879 114.554 -0.131 0.000 2.806 17 T HA 0.489 4.840 4.350 0.001 0.000 0.290 17 T C 0.323 174.905 174.700 -0.196 0.000 0.966 17 T CA -0.501 61.467 62.100 -0.221 0.000 1.060 17 T CB 1.317 69.954 68.868 -0.385 0.000 0.927 17 T HN 0.668 nan 8.240 nan 0.000 0.485 18 A N 5.105 127.830 122.820 -0.159 0.000 2.899 18 A HA 0.291 4.612 4.320 0.001 0.000 0.287 18 A C 0.495 178.078 177.584 -0.002 0.000 1.715 18 A CA -0.219 51.772 52.037 -0.077 0.000 1.393 18 A CB -0.732 18.250 19.000 -0.030 0.000 1.070 18 A HN 0.898 nan 8.150 nan 0.000 0.587 19 M N 3.699 123.281 119.600 -0.031 0.000 2.217 19 M HA 0.295 4.776 4.480 0.001 0.000 0.354 19 M C 0.432 176.840 176.300 0.180 0.000 1.225 19 M CA -0.334 55.014 55.300 0.081 0.000 1.137 19 M CB 0.731 33.333 32.600 0.003 0.000 1.576 19 M HN 0.594 nan 8.290 nan 0.000 0.461 20 V N 2.553 122.660 119.914 0.322 0.000 3.178 20 V HA 0.163 4.283 4.120 0.001 0.000 0.306 20 V C 0.069 176.102 176.094 -0.101 0.000 1.107 20 V CA -0.285 62.010 62.300 -0.009 0.000 1.195 20 V CB 0.254 31.972 31.823 -0.174 0.000 0.993 20 V HN 0.858 nan 8.190 nan 0.000 0.493 21 T N 5.608 120.006 114.554 -0.260 0.000 2.753 21 T HA 0.431 4.782 4.350 0.001 0.000 0.297 21 T C -2.514 171.736 174.700 -0.749 0.000 0.981 21 T CA -0.840 61.020 62.100 -0.400 0.000 0.956 21 T CB 1.031 69.679 68.868 -0.366 0.000 0.936 21 T HN 0.718 nan 8.240 nan 0.000 0.463 22 P HA 0.278 nan 4.420 nan 0.000 0.271 22 P C -0.834 176.254 177.300 -0.354 0.000 1.216 22 P CA -0.084 62.801 63.100 -0.359 0.000 0.771 22 P CB 0.268 31.882 31.700 -0.142 0.000 0.864 23 F N 0.278 120.223 119.950 -0.008 0.000 2.538 23 F HA 0.368 4.895 4.527 0.001 0.000 0.325 23 F C 1.106 176.901 175.800 -0.008 0.000 1.066 23 F CA -0.915 57.081 58.000 -0.007 0.000 0.946 23 F CB 1.615 40.609 39.000 -0.010 0.000 1.199 23 F HN 0.166 nan 8.300 nan 0.000 0.473 24 S N 0.624 116.446 115.700 0.203 0.000 2.641 24 S HA 0.148 4.619 4.470 0.001 0.000 0.261 24 S C 1.393 176.044 174.600 0.085 0.000 1.257 24 S CA -0.064 58.197 58.200 0.102 0.000 0.983 24 S CB 0.952 64.193 63.200 0.067 0.000 0.990 24 S HN 0.918 nan 8.310 nan 0.000 0.572 25 G N 1.078 109.907 108.800 0.048 0.000 2.462 25 G HA2 -0.219 3.742 3.960 0.001 0.000 0.220 25 G HA3 -0.219 3.742 3.960 0.001 0.000 0.220 25 G C 0.747 175.658 174.900 0.018 0.000 1.121 25 G CA 1.063 46.182 45.100 0.032 0.000 0.758 25 G HN 0.831 nan 8.290 nan 0.000 0.559 26 D N -0.667 119.738 120.400 0.009 0.000 2.324 26 D HA 0.230 4.871 4.640 0.001 0.000 0.235 26 D C 1.715 177.983 176.300 -0.053 0.000 1.095 26 D CA 0.546 54.535 54.000 -0.017 0.000 0.871 26 D CB -0.551 40.237 40.800 -0.018 0.000 0.906 26 D HN 0.454 nan 8.370 nan 0.000 0.522 27 G N 0.251 109.022 108.800 -0.047 0.000 2.205 27 G HA2 -0.323 3.638 3.960 0.001 0.000 0.261 27 G HA3 -0.323 3.638 3.960 0.001 0.000 0.261 27 G C 0.486 175.229 174.900 -0.262 0.000 0.980 27 G CA 0.552 45.533 45.100 -0.197 0.000 0.632 27 G HN 0.887 nan 8.290 nan 0.000 0.533 28 S N 0.188 115.844 115.700 -0.073 0.000 2.584 28 S HA 0.584 5.055 4.470 0.001 0.000 0.270 28 S C 0.561 175.243 174.600 0.137 0.000 1.346 28 S CA -0.158 58.028 58.200 -0.023 0.000 1.018 28 S CB 1.778 64.980 63.200 0.002 0.000 0.899 28 S HN 1.465 nan 8.310 nan 0.000 0.542 29 L N 1.758 123.082 121.223 0.168 0.000 2.540 29 L HA 0.264 4.605 4.340 0.001 0.000 0.276 29 L C -0.049 176.920 176.870 0.166 0.000 1.212 29 L CA 0.869 55.872 54.840 0.271 0.000 0.893 29 L CB 0.065 42.230 42.059 0.176 0.000 1.138 29 L HN 0.859 nan 8.230 nan 0.000 0.491 30 D N 2.374 122.859 120.400 0.142 0.000 2.460 30 D HA 0.157 4.798 4.640 0.001 0.000 0.268 30 D C 1.077 177.396 176.300 0.031 0.000 1.153 30 D CA 0.323 54.365 54.000 0.069 0.000 0.929 30 D CB 0.787 41.622 40.800 0.058 0.000 1.015 30 D HN 0.740 nan 8.370 nan 0.000 0.502 31 T N -0.296 114.278 114.554 0.033 0.000 2.867 31 T HA -0.056 4.295 4.350 0.001 0.000 0.268 31 T C 1.901 176.608 174.700 0.011 0.000 1.057 31 T CA 0.872 62.983 62.100 0.019 0.000 1.136 31 T CB -0.018 68.862 68.868 0.021 0.000 0.874 31 T HN 0.202 nan 8.240 nan 0.000 0.466 32 A N 1.760 124.588 122.820 0.013 0.000 1.902 32 A HA -0.031 4.290 4.320 0.001 0.000 0.217 32 A C 2.617 180.204 177.584 0.006 0.000 1.181 32 A CA 2.030 54.072 52.037 0.010 0.000 0.623 32 A CB -1.429 17.577 19.000 0.010 0.000 0.818 32 A HN 0.529 nan 8.150 nan 0.000 0.443 33 T N 0.176 114.732 114.554 0.002 0.000 2.821 33 T HA 0.052 4.402 4.350 0.001 0.000 0.267 33 T C 2.216 176.911 174.700 -0.008 0.000 1.046 33 T CA 1.319 63.416 62.100 -0.006 0.000 1.139 33 T CB -0.397 68.463 68.868 -0.014 0.000 0.871 33 T HN 0.584 nan 8.240 nan 0.000 0.454 34 A N 1.598 124.411 122.820 -0.012 0.000 1.908 34 A HA 0.069 4.390 4.320 0.001 0.000 0.218 34 A C 2.639 180.226 177.584 0.005 0.000 1.181 34 A CA 1.929 53.959 52.037 -0.012 0.000 0.627 34 A CB -1.119 17.871 19.000 -0.018 0.000 0.818 34 A HN 0.509 nan 8.150 nan 0.000 0.445 35 A N -0.098 122.727 122.820 0.007 0.000 1.902 35 A HA -0.167 4.154 4.320 0.001 0.000 0.217 35 A C 2.242 179.840 177.584 0.023 0.000 1.181 35 A CA 1.829 53.874 52.037 0.014 0.000 0.623 35 A CB -0.504 18.502 19.000 0.011 0.000 0.818 35 A HN 0.635 nan 8.150 nan 0.000 0.443 36 R N -0.779 119.733 120.500 0.021 0.000 2.096 36 R HA -0.113 4.228 4.340 0.001 0.000 0.235 36 R C 1.954 178.290 176.300 0.060 0.000 1.127 36 R CA 1.713 57.831 56.100 0.030 0.000 0.968 36 R CB -0.435 29.871 30.300 0.010 0.000 0.861 36 R HN 0.384 nan 8.270 nan 0.000 0.440 37 L N 0.790 122.044 121.223 0.051 0.000 2.027 37 L HA 0.027 4.368 4.340 0.001 0.000 0.206 37 L C 2.347 179.282 176.870 0.107 0.000 1.074 37 L CA 2.121 57.016 54.840 0.092 0.000 0.745 37 L CB -0.726 41.371 42.059 0.063 0.000 0.898 37 L HN 0.300 nan 8.230 nan 0.000 0.433 38 A N -0.652 122.201 122.820 0.056 0.000 1.898 38 A HA -0.191 4.129 4.320 0.001 0.000 0.216 38 A C 2.136 179.739 177.584 0.032 0.000 1.181 38 A CA 1.664 53.719 52.037 0.031 0.000 0.620 38 A CB -0.748 18.260 19.000 0.014 0.000 0.819 38 A HN 0.583 nan 8.150 nan 0.000 0.442 39 N N -0.809 117.919 118.700 0.047 0.000 2.104 39 N HA -0.204 4.537 4.740 0.001 0.000 0.190 39 N C 1.700 177.241 175.510 0.051 0.000 1.024 39 N CA 1.860 54.935 53.050 0.043 0.000 0.853 39 N CB -0.542 37.972 38.487 0.046 0.000 1.008 39 N HN 0.805 nan 8.380 nan 0.000 0.424 40 H N 0.993 120.064 119.070 0.002 0.000 2.321 40 H HA 0.060 4.617 4.556 0.001 0.000 0.300 40 H C 2.175 177.504 175.328 0.002 0.000 1.087 40 H CA 1.422 57.473 56.048 0.005 0.000 1.319 40 H CB -0.378 29.390 29.762 0.011 0.000 1.379 40 H HN 0.095 nan 8.280 nan 0.000 0.501 41 L N -0.576 120.571 121.223 -0.126 0.000 2.093 41 L HA -0.116 4.225 4.340 0.001 0.000 0.208 41 L C 2.540 179.323 176.870 -0.145 0.000 1.085 41 L CA 0.883 55.618 54.840 -0.174 0.000 0.755 41 L CB -0.286 41.734 42.059 -0.064 0.000 0.904 41 L HN 0.220 nan 8.230 nan 0.000 0.435 42 V N -0.315 119.547 119.914 -0.087 0.000 2.307 42 V HA -0.268 3.852 4.120 0.001 0.000 0.245 42 V C 2.061 178.109 176.094 -0.078 0.000 1.045 42 V CA 1.812 64.073 62.300 -0.066 0.000 1.024 42 V CB -0.502 31.300 31.823 -0.034 0.000 0.651 42 V HN 0.407 nan 8.190 nan 0.000 0.449 43 D N -0.413 119.936 120.400 -0.086 0.000 2.178 43 D HA -0.148 4.493 4.640 0.001 0.000 0.201 43 D C 2.263 178.498 176.300 -0.108 0.000 0.980 43 D CA 0.909 54.862 54.000 -0.077 0.000 0.842 43 D CB -0.227 40.543 40.800 -0.051 0.000 0.948 43 D HN 0.357 nan 8.370 nan 0.000 0.472 44 Q N -0.772 118.911 119.800 -0.196 0.000 2.436 44 Q HA 0.091 4.432 4.340 0.001 0.000 0.209 44 Q C 1.380 177.321 176.000 -0.099 0.000 0.965 44 Q CA 0.984 56.679 55.803 -0.181 0.000 0.910 44 Q CB 0.695 29.246 28.738 -0.312 0.000 0.980 44 Q HN 0.437 nan 8.270 nan 0.000 0.491 45 G N -0.776 107.974 108.800 -0.083 0.000 2.273 45 G HA2 -0.185 3.775 3.960 0.001 0.000 0.162 45 G HA3 -0.185 3.775 3.960 0.001 0.000 0.162 45 G C 0.131 175.003 174.900 -0.047 0.000 1.006 45 G CA -0.257 44.812 45.100 -0.051 0.000 0.704 45 G HN 0.273 nan 8.290 nan 0.000 0.487 46 C N 2.666 121.930 119.300 -0.060 0.000 2.648 46 C HA 0.470 4.931 4.460 0.001 0.000 0.419 46 C C 1.328 176.289 174.990 -0.047 0.000 1.352 46 C CA 0.652 59.639 59.018 -0.052 0.000 1.816 46 C CB 0.709 28.409 27.740 -0.066 0.000 2.598 46 C HN 0.594 nan 8.230 nan 0.000 0.598 47 D N 0.656 121.030 120.400 -0.043 0.000 2.395 47 D HA 0.299 4.940 4.640 0.001 0.000 0.213 47 D C 0.503 176.780 176.300 -0.038 0.000 1.110 47 D CA 0.086 54.061 54.000 -0.041 0.000 0.835 47 D CB 0.247 41.021 40.800 -0.043 0.000 0.965 47 D HN 0.700 nan 8.370 nan 0.000 0.505 48 G N -0.486 108.289 108.800 -0.041 0.000 2.660 48 G HA2 0.617 4.578 3.960 0.001 0.000 0.290 48 G HA3 0.617 4.578 3.960 0.001 0.000 0.290 48 G C -1.927 172.939 174.900 -0.056 0.000 1.432 48 G CA -0.931 44.145 45.100 -0.041 0.000 0.807 48 G HN 0.096 nan 8.290 nan 0.000 0.485 49 L N -0.068 121.123 121.223 -0.053 0.000 2.445 49 L HA 0.570 4.911 4.340 0.001 0.000 0.262 49 L C -0.623 176.199 176.870 -0.079 0.000 0.974 49 L CA -1.153 53.645 54.840 -0.071 0.000 0.822 49 L CB 2.579 44.608 42.059 -0.050 0.000 1.339 49 L HN 0.322 nan 8.230 nan 0.000 0.409 50 V N 3.021 122.875 119.914 -0.101 0.000 2.370 50 V HA 0.418 4.539 4.120 0.001 0.000 0.279 50 V C 0.004 176.062 176.094 -0.060 0.000 1.029 50 V CA -0.668 61.576 62.300 -0.094 0.000 0.870 50 V CB 1.694 33.438 31.823 -0.133 0.000 0.984 50 V HN 0.491 nan 8.190 nan 0.000 0.451 51 V N 1.979 121.868 119.914 -0.043 0.000 2.630 51 V HA 0.725 4.846 4.120 0.001 0.000 0.305 51 V C 0.481 176.568 176.094 -0.012 0.000 1.046 51 V CA -0.376 61.909 62.300 -0.025 0.000 0.934 51 V CB 1.318 33.127 31.823 -0.024 0.000 1.003 51 V HN 0.970 nan 8.190 nan 0.000 0.451 52 S N 1.369 117.070 115.700 0.000 0.000 3.635 52 S HA -0.130 4.341 4.470 0.001 0.000 0.328 52 S C 0.795 175.411 174.600 0.025 0.000 1.135 52 S CA 0.764 58.974 58.200 0.018 0.000 0.942 52 S CB -1.808 61.405 63.200 0.023 0.000 0.930 52 S HN 1.869 nan 8.310 nan 0.000 0.512 53 G N 1.089 109.902 108.800 0.022 0.000 2.494 53 G HA2 0.463 4.424 3.960 0.001 0.000 0.270 53 G HA3 0.463 4.424 3.960 0.001 0.000 0.270 53 G C 0.943 175.878 174.900 0.059 0.000 1.423 53 G CA 0.286 45.415 45.100 0.048 0.000 1.055 53 G HN 0.379 nan 8.290 nan 0.000 0.536 54 T N 0.035 114.645 114.554 0.094 0.000 2.746 54 T HA -0.127 4.223 4.350 0.001 0.000 0.267 54 T C 2.534 177.260 174.700 0.044 0.000 1.039 54 T CA 2.006 64.142 62.100 0.061 0.000 1.142 54 T CB -0.492 68.434 68.868 0.096 0.000 0.866 54 T HN 0.408 nan 8.240 nan 0.000 0.444 55 T N 1.222 115.813 114.554 0.062 0.000 2.915 55 T HA 0.045 4.396 4.350 0.001 0.000 0.269 55 T C 2.099 176.816 174.700 0.028 0.000 1.071 55 T CA 1.003 63.135 62.100 0.054 0.000 1.132 55 T CB -0.536 68.396 68.868 0.106 0.000 0.878 55 T HN 0.525 nan 8.240 nan 0.000 0.479 56 G N 0.750 109.566 108.800 0.028 0.000 2.882 56 G HA2 0.058 4.018 3.960 0.001 0.000 0.206 56 G HA3 0.058 4.018 3.960 0.001 0.000 0.206 56 G C 0.196 175.103 174.900 0.012 0.000 1.155 56 G CA -0.111 44.988 45.100 -0.001 0.000 0.800 56 G HN 0.595 nan 8.290 nan 0.000 0.524 57 E N -0.369 119.850 120.200 0.032 0.000 2.476 57 E HA -0.283 4.067 4.350 0.001 0.000 0.251 57 E C 1.881 178.530 176.600 0.081 0.000 1.130 57 E CA 0.242 56.686 56.400 0.073 0.000 0.736 57 E CB -1.559 28.243 29.700 0.169 0.000 1.298 57 E HN 0.656 nan 8.360 nan 0.000 0.400 58 S N -1.112 114.615 115.700 0.045 0.000 2.392 58 S HA -0.184 4.287 4.470 0.001 0.000 0.232 58 S C -0.694 173.917 174.600 0.019 0.000 1.041 58 S CA 1.383 59.606 58.200 0.039 0.000 1.026 58 S CB -0.800 62.418 63.200 0.030 0.000 0.845 58 S HN 0.221 nan 8.310 nan 0.000 0.465 59 P HA 0.008 nan 4.420 nan 0.000 0.220 59 P C 1.419 178.710 177.300 -0.015 0.000 1.148 59 P CA 1.662 64.724 63.100 -0.063 0.000 0.803 59 P CB -0.364 31.257 31.700 -0.132 0.000 0.782 60 T N -5.973 108.591 114.554 0.016 0.000 3.054 60 T HA 0.131 4.482 4.350 0.001 0.000 0.255 60 T C 0.628 175.336 174.700 0.013 0.000 1.035 60 T CA -0.160 61.944 62.100 0.005 0.000 0.941 60 T CB -0.858 68.006 68.868 -0.007 0.000 1.026 60 T HN 0.087 nan 8.240 nan 0.000 0.533 61 T N 1.244 115.840 114.554 0.069 0.000 2.929 61 T HA 0.590 4.941 4.350 0.001 0.000 0.284 61 T C 0.322 175.063 174.700 0.069 0.000 1.014 61 T CA -0.562 61.588 62.100 0.084 0.000 1.051 61 T CB 1.498 70.459 68.868 0.156 0.000 1.028 61 T HN 0.327 nan 8.240 nan 0.000 0.485 62 T N -0.146 114.442 114.554 0.057 0.000 2.849 62 T HA 0.245 4.596 4.350 0.001 0.000 0.284 62 T C 0.686 175.436 174.700 0.082 0.000 1.004 62 T CA -0.627 61.508 62.100 0.060 0.000 1.021 62 T CB 0.432 69.320 68.868 0.035 0.000 1.013 62 T HN 0.524 nan 8.240 nan 0.000 0.527 63 D N 1.686 122.146 120.400 0.099 0.000 2.133 63 D HA -0.098 4.543 4.640 0.001 0.000 0.192 63 D C 2.315 178.655 176.300 0.067 0.000 1.001 63 D CA 1.998 56.060 54.000 0.103 0.000 0.844 63 D CB -1.040 39.830 40.800 0.117 0.000 0.944 63 D HN 0.823 nan 8.370 nan 0.000 0.447 64 G N 0.590 109.421 108.800 0.051 0.000 2.440 64 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 64 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 64 G C 1.560 176.486 174.900 0.043 0.000 1.154 64 G CA 0.814 45.937 45.100 0.039 0.000 0.767 64 G HN 0.316 nan 8.290 nan 0.000 0.552 65 E N 0.347 120.579 120.200 0.053 0.000 2.051 65 E HA -0.089 4.262 4.350 0.001 0.000 0.192 65 E C 2.569 179.210 176.600 0.068 0.000 0.991 65 E CA 0.925 57.367 56.400 0.069 0.000 0.799 65 E CB -0.084 29.671 29.700 0.093 0.000 0.748 65 E HN 0.364 nan 8.360 nan 0.000 0.449 66 K N 0.403 120.843 120.400 0.067 0.000 2.074 66 K HA -0.181 4.139 4.320 0.001 0.000 0.209 66 K C 2.081 178.700 176.600 0.033 0.000 1.048 66 K CA 1.094 57.412 56.287 0.051 0.000 0.926 66 K CB -0.079 32.452 32.500 0.052 0.000 0.713 66 K HN 0.124 nan 8.250 nan 0.000 0.444 67 I N 1.240 121.829 120.570 0.032 0.000 2.286 67 I HA -0.183 3.988 4.170 0.001 0.000 0.245 67 I C 2.373 178.498 176.117 0.014 0.000 1.104 67 I CA 1.313 62.624 61.300 0.019 0.000 1.397 67 I CB -0.958 37.054 38.000 0.021 0.000 1.072 67 I HN 0.274 nan 8.210 nan 0.000 0.417 68 E N 0.882 121.096 120.200 0.023 0.000 2.058 68 E HA -0.278 4.073 4.350 0.001 0.000 0.194 68 E C 2.287 178.898 176.600 0.017 0.000 0.997 68 E CA 1.465 57.878 56.400 0.021 0.000 0.801 68 E CB -0.087 29.632 29.700 0.031 0.000 0.746 68 E HN 0.286 nan 8.360 nan 0.000 0.450 69 L N 0.571 121.808 121.223 0.023 0.000 2.017 69 L HA -0.152 4.189 4.340 0.001 0.000 0.208 69 L C 2.318 179.187 176.870 -0.001 0.000 1.073 69 L CA 1.397 56.246 54.840 0.014 0.000 0.745 69 L CB -0.607 41.464 42.059 0.019 0.000 0.894 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 L N 0.131 121.351 121.223 -0.006 0.000 2.013 70 L HA -0.261 4.080 4.340 0.001 0.000 0.212 70 L C 2.740 179.591 176.870 -0.031 0.000 1.073 70 L CA 2.328 57.154 54.840 -0.024 0.000 0.753 70 L CB -0.825 41.218 42.059 -0.027 0.000 0.890 70 L HN 0.421 nan 8.230 nan 0.000 0.432 71 R N -0.884 119.604 120.500 -0.020 0.000 2.115 71 R HA -0.072 4.269 4.340 0.001 0.000 0.230 71 R C 2.053 178.344 176.300 -0.015 0.000 1.111 71 R CA 1.129 57.217 56.100 -0.021 0.000 0.976 71 R CB -0.257 30.037 30.300 -0.010 0.000 0.870 71 R HN 0.529 nan 8.270 nan 0.000 0.445 72 A N 0.054 122.870 122.820 -0.007 0.000 1.930 72 A HA -0.016 4.305 4.320 0.001 0.000 0.215 72 A C 2.120 179.701 177.584 -0.005 0.000 1.176 72 A CA 1.028 53.064 52.037 -0.002 0.000 0.632 72 A CB -0.159 18.843 19.000 0.004 0.000 0.819 72 A HN 0.198 nan 8.150 nan 0.000 0.445 73 V N 0.081 119.988 119.914 -0.011 0.000 2.453 73 V HA -0.195 3.925 4.120 0.001 0.000 0.247 73 V C 2.509 178.595 176.094 -0.014 0.000 1.048 73 V CA 1.635 63.928 62.300 -0.011 0.000 1.049 73 V CB -0.756 31.058 31.823 -0.016 0.000 0.672 73 V HN 0.541 nan 8.190 nan 0.000 0.457 74 L N 0.014 121.217 121.223 -0.034 0.000 2.046 74 L HA -0.202 4.139 4.340 0.001 0.000 0.208 74 L C 2.657 179.520 176.870 -0.011 0.000 1.077 74 L CA 1.854 56.667 54.840 -0.044 0.000 0.747 74 L CB -0.465 41.539 42.059 -0.091 0.000 0.896 74 L HN 0.367 nan 8.230 nan 0.000 0.432 75 E N 0.258 120.452 120.200 -0.009 0.000 2.106 75 E HA -0.173 4.178 4.350 0.001 0.000 0.192 75 E C 2.048 178.652 176.600 0.008 0.000 0.984 75 E CA 1.379 57.780 56.400 0.001 0.000 0.806 75 E CB -0.029 29.671 29.700 0.001 0.000 0.750 75 E HN 0.378 nan 8.360 nan 0.000 0.458 76 A N -0.099 122.725 122.820 0.008 0.000 1.872 76 A HA -0.042 4.279 4.320 0.001 0.000 0.214 76 A C 2.075 179.668 177.584 0.016 0.000 1.187 76 A CA 2.042 54.086 52.037 0.012 0.000 0.614 76 A CB -0.176 18.831 19.000 0.012 0.000 0.826 76 A HN 0.488 nan 8.150 nan 0.000 0.442 77 V N -4.513 115.412 119.914 0.020 0.000 3.392 77 V HA 0.417 4.538 4.120 0.001 0.000 0.294 77 V C 1.713 177.836 176.094 0.049 0.000 1.561 77 V CA 0.696 63.011 62.300 0.025 0.000 1.056 77 V CB -0.480 31.353 31.823 0.017 0.000 0.882 77 V HN 0.375 nan 8.190 nan 0.000 0.440 78 G N 0.809 109.647 108.800 0.063 0.000 2.485 78 G HA2 -0.229 3.732 3.960 0.001 0.000 0.221 78 G HA3 -0.229 3.732 3.960 0.001 0.000 0.221 78 G C 0.982 175.977 174.900 0.157 0.000 1.115 78 G CA 1.432 46.618 45.100 0.144 0.000 0.751 78 G HN 0.540 nan 8.290 nan 0.000 0.567 79 D N -0.296 120.148 120.400 0.073 0.000 2.355 79 D HA 0.025 4.666 4.640 0.001 0.000 0.218 79 D C 2.281 178.587 176.300 0.010 0.000 1.004 79 D CA 0.468 54.492 54.000 0.040 0.000 0.880 79 D CB 0.147 40.963 40.800 0.026 0.000 0.911 79 D HN 0.636 nan 8.370 nan 0.000 0.528 80 R N -0.847 119.659 120.500 0.010 0.000 2.538 80 R HA 0.568 4.909 4.340 0.001 0.000 0.372 80 R C -0.199 176.090 176.300 -0.018 0.000 0.950 80 R CA -0.317 55.776 56.100 -0.012 0.000 1.168 80 R CB 0.780 31.074 30.300 -0.010 0.000 1.542 80 R HN -0.066 nan 8.270 nan 0.000 0.536 81 A N 1.365 124.184 122.820 -0.001 0.000 2.587 81 A HA 0.699 5.020 4.320 0.001 0.000 0.293 81 A C -1.278 176.322 177.584 0.026 0.000 1.087 81 A CA -1.036 50.999 52.037 -0.004 0.000 0.692 81 A CB 1.419 20.422 19.000 0.005 0.000 1.291 81 A HN 0.118 nan 8.150 nan 0.000 0.407 82 R N 0.578 121.081 120.500 0.005 0.000 2.265 82 R HA 0.492 4.832 4.340 0.001 0.000 0.314 82 R C -0.903 175.512 176.300 0.191 0.000 1.053 82 R CA -0.490 55.658 56.100 0.081 0.000 0.931 82 R CB 0.705 30.989 30.300 -0.027 0.000 1.024 82 R HN 0.396 nan 8.270 nan 0.000 0.457 83 V N 5.351 125.513 119.914 0.413 0.000 2.357 83 V HA 0.319 4.440 4.120 0.001 0.000 0.284 83 V C -0.091 176.020 176.094 0.029 0.000 1.018 83 V CA -0.785 61.572 62.300 0.094 0.000 0.841 83 V CB 1.363 33.169 31.823 -0.029 0.000 0.991 83 V HN 0.444 nan 8.190 nan 0.000 0.437 84 I N 4.232 124.795 120.570 -0.011 0.000 2.404 84 I HA 0.724 4.894 4.170 0.001 0.000 0.293 84 I C 0.456 176.545 176.117 -0.048 0.000 0.992 84 I CA -0.950 60.330 61.300 -0.032 0.000 1.149 84 I CB 1.720 39.672 38.000 -0.080 0.000 1.315 84 I HN 0.667 nan 8.210 nan 0.000 0.446 85 A N 4.598 127.395 122.820 -0.039 0.000 2.304 85 A HA 0.749 5.070 4.320 0.001 0.000 0.323 85 A C 0.391 177.963 177.584 -0.020 0.000 1.195 85 A CA -0.511 51.508 52.037 -0.031 0.000 0.826 85 A CB 0.540 19.523 19.000 -0.029 0.000 1.184 85 A HN 0.840 nan 8.150 nan 0.000 0.496 86 G N 0.750 109.544 108.800 -0.009 0.000 2.343 86 G HA2 0.514 4.475 3.960 0.001 0.000 0.254 86 G HA3 0.514 4.475 3.960 0.001 0.000 0.254 86 G C 0.444 175.354 174.900 0.016 0.000 1.277 86 G CA 0.502 45.611 45.100 0.016 0.000 0.909 86 G HN 1.701 nan 8.290 nan 0.000 0.502 87 A N 2.422 125.257 122.820 0.025 0.000 2.543 87 A HA 0.680 5.000 4.320 0.001 0.000 0.279 87 A C 0.700 178.281 177.584 -0.006 0.000 0.917 87 A CA 0.310 52.344 52.037 -0.004 0.000 1.036 87 A CB 0.270 19.260 19.000 -0.016 0.000 1.227 87 A HN 1.237 nan 8.150 nan 0.000 0.503 88 G N -0.169 108.661 108.800 0.049 0.000 2.482 88 G HA2 0.600 4.560 3.960 0.001 0.000 0.317 88 G HA3 0.600 4.560 3.960 0.001 0.000 0.317 88 G C -0.172 174.754 174.900 0.043 0.000 1.241 88 G CA 0.215 45.354 45.100 0.064 0.000 0.967 88 G HN 0.621 nan 8.290 nan 0.000 0.482 89 T N -1.998 112.535 114.554 -0.036 0.000 2.645 89 T HA 0.394 4.745 4.350 0.001 0.000 0.273 89 T C 0.802 175.286 174.700 -0.360 0.000 0.960 89 T CA -0.647 61.366 62.100 -0.145 0.000 1.051 89 T CB 0.800 69.638 68.868 -0.051 0.000 1.366 89 T HN 0.822 nan 8.240 nan 0.000 0.536 90 Y N -0.268 119.603 120.300 -0.716 0.000 2.470 90 Y HA 0.446 4.996 4.550 0.001 0.000 0.302 90 Y C -0.017 175.716 175.900 -0.278 0.000 1.194 90 Y CA -0.982 56.735 58.100 -0.638 0.000 1.271 90 Y CB 0.080 38.160 38.460 -0.634 0.000 1.092 90 Y HN 0.416 nan 8.280 nan 0.000 0.513 91 D N 0.903 121.391 120.400 0.146 0.000 2.686 91 D HA 0.146 4.787 4.640 0.001 0.000 0.249 91 D C 0.390 176.793 176.300 0.171 0.000 1.260 91 D CA -0.421 53.659 54.000 0.134 0.000 0.910 91 D CB 2.269 43.216 40.800 0.245 0.000 1.323 91 D HN 0.082 nan 8.370 nan 0.000 0.561 92 T N 1.964 116.612 114.554 0.156 0.000 2.777 92 T HA -0.040 4.311 4.350 0.001 0.000 0.266 92 T C 1.806 176.534 174.700 0.046 0.000 1.040 92 T CA 1.498 63.676 62.100 0.131 0.000 1.141 92 T CB 0.044 68.983 68.868 0.119 0.000 0.868 92 T HN 0.532 nan 8.240 nan 0.000 0.444 93 A N 0.833 123.696 122.820 0.071 0.000 1.930 93 A HA -0.132 4.189 4.320 0.001 0.000 0.217 93 A C 2.077 179.733 177.584 0.120 0.000 1.175 93 A CA 1.712 53.786 52.037 0.062 0.000 0.627 93 A CB -0.905 18.124 19.000 0.048 0.000 0.815 93 A HN 0.742 nan 8.150 nan 0.000 0.443 94 H N -0.508 118.581 119.070 0.031 0.000 2.326 94 H HA -0.076 4.481 4.556 0.001 0.000 0.301 94 H C 2.310 177.659 175.328 0.035 0.000 1.081 94 H CA 1.194 57.267 56.048 0.043 0.000 1.334 94 H CB 0.210 30.017 29.762 0.076 0.000 1.385 94 H HN 0.470 nan 8.280 nan 0.000 0.504 95 S N 0.715 116.411 115.700 -0.007 0.000 2.374 95 S HA -0.176 4.295 4.470 0.001 0.000 0.227 95 S C 2.198 176.757 174.600 -0.068 0.000 1.037 95 S CA 1.460 59.600 58.200 -0.100 0.000 1.024 95 S CB -0.243 62.906 63.200 -0.086 0.000 0.861 95 S HN 0.370 nan 8.310 nan 0.000 0.456 96 I N 1.064 121.607 120.570 -0.046 0.000 2.179 96 I HA -0.223 3.948 4.170 0.001 0.000 0.242 96 I C 2.729 178.849 176.117 0.004 0.000 1.088 96 I CA 1.262 62.541 61.300 -0.036 0.000 1.357 96 I CB -0.309 37.673 38.000 -0.030 0.000 1.051 96 I HN 0.207 nan 8.210 nan 0.000 0.409 97 R N 0.044 120.575 120.500 0.051 0.000 2.081 97 R HA -0.177 4.164 4.340 0.001 0.000 0.235 97 R C 2.263 178.600 176.300 0.061 0.000 1.131 97 R CA 1.246 57.389 56.100 0.072 0.000 0.960 97 R CB -0.447 29.930 30.300 0.128 0.000 0.856 97 R HN 0.228 nan 8.270 nan 0.000 0.436 98 L N 0.612 121.870 121.223 0.058 0.000 2.072 98 L HA -0.030 4.311 4.340 0.001 0.000 0.205 98 L C 2.263 179.134 176.870 0.002 0.000 1.079 98 L CA 1.702 56.559 54.840 0.027 0.000 0.752 98 L CB -0.698 41.334 42.059 -0.045 0.000 0.906 98 L HN 0.105 nan 8.230 nan 0.000 0.436 99 A N -0.597 122.214 122.820 -0.014 0.000 1.865 99 A HA -0.252 4.069 4.320 0.001 0.000 0.217 99 A C 2.318 179.897 177.584 -0.008 0.000 1.191 99 A CA 1.978 54.003 52.037 -0.018 0.000 0.623 99 A CB -0.528 18.450 19.000 -0.036 0.000 0.826 99 A HN 0.446 nan 8.150 nan 0.000 0.444 100 K N -0.467 119.932 120.400 -0.001 0.000 2.103 100 K HA -0.137 4.184 4.320 0.001 0.000 0.207 100 K C 2.221 178.826 176.600 0.007 0.000 1.048 100 K CA 1.241 57.531 56.287 0.005 0.000 0.930 100 K CB -0.308 32.197 32.500 0.009 0.000 0.716 100 K HN 0.480 nan 8.250 nan 0.000 0.444 101 A N 0.699 123.527 122.820 0.012 0.000 1.930 101 A HA -0.111 4.210 4.320 0.001 0.000 0.215 101 A C 2.371 179.957 177.584 0.003 0.000 1.176 101 A CA 1.029 53.074 52.037 0.013 0.000 0.632 101 A CB -0.646 18.369 19.000 0.026 0.000 0.819 101 A HN 0.372 nan 8.150 nan 0.000 0.445 102 C N -0.869 118.430 119.300 -0.001 0.000 2.446 102 C HA 0.095 4.555 4.460 0.001 0.000 0.277 102 C C 3.279 178.257 174.990 -0.020 0.000 1.275 102 C CA 0.697 59.707 59.018 -0.014 0.000 1.727 102 C CB -1.251 26.479 27.740 -0.016 0.000 2.010 102 C HN 0.695 nan 8.230 nan 0.000 0.486 103 A N 0.615 123.429 122.820 -0.010 0.000 1.933 103 A HA 0.046 4.367 4.320 0.001 0.000 0.218 103 A C 2.335 179.915 177.584 -0.006 0.000 1.175 103 A CA 2.043 54.077 52.037 -0.006 0.000 0.628 103 A CB -0.775 18.227 19.000 0.003 0.000 0.814 103 A HN 0.581 nan 8.150 nan 0.000 0.444 104 A N -0.697 122.121 122.820 -0.004 0.000 1.969 104 A HA -0.067 4.254 4.320 0.001 0.000 0.218 104 A C 1.829 179.408 177.584 -0.008 0.000 1.169 104 A CA 1.508 53.544 52.037 -0.002 0.000 0.635 104 A CB -0.295 18.707 19.000 0.003 0.000 0.810 104 A HN 0.389 nan 8.150 nan 0.000 0.445 105 E N -1.052 119.138 120.200 -0.017 0.000 2.347 105 E HA 0.083 4.434 4.350 0.001 0.000 0.196 105 E C 1.246 177.817 176.600 -0.049 0.000 1.008 105 E CA 0.794 57.178 56.400 -0.028 0.000 0.852 105 E CB -0.293 29.388 29.700 -0.031 0.000 0.783 105 E HN 0.837 nan 8.360 nan 0.000 0.505 106 G N 0.685 109.453 108.800 -0.053 0.000 2.141 106 G HA2 -0.210 3.751 3.960 0.001 0.000 0.195 106 G HA3 -0.210 3.751 3.960 0.001 0.000 0.195 106 G C 0.420 175.212 174.900 -0.180 0.000 1.012 106 G CA 0.092 45.146 45.100 -0.076 0.000 0.696 106 G HN 0.490 nan 8.290 nan 0.000 0.508 107 A N -0.625 122.109 122.820 -0.143 0.000 2.520 107 A HA 0.513 4.834 4.320 0.001 0.000 0.235 107 A C 0.927 178.435 177.584 -0.128 0.000 1.065 107 A CA 1.242 53.171 52.037 -0.181 0.000 0.764 107 A CB 0.112 19.063 19.000 -0.082 0.000 1.002 107 A HN 0.701 nan 8.150 nan 0.000 0.502 108 H N 0.576 119.648 119.070 0.003 0.000 2.551 108 H HA 0.355 4.912 4.556 0.001 0.000 0.266 108 H C 1.109 176.455 175.328 0.031 0.000 0.964 108 H CA 0.518 56.576 56.048 0.017 0.000 1.180 108 H CB 0.500 30.267 29.762 0.007 0.000 1.408 108 H HN 0.889 nan 8.280 nan 0.000 0.563 109 G N -0.365 108.497 108.800 0.104 0.000 2.495 109 G HA2 0.452 4.412 3.960 0.001 0.000 0.294 109 G HA3 0.452 4.412 3.960 0.001 0.000 0.294 109 G C -2.021 172.883 174.900 0.007 0.000 1.397 109 G CA -0.916 44.220 45.100 0.060 0.000 0.790 109 G HN 0.014 nan 8.290 nan 0.000 0.486 110 L N -0.111 121.105 121.223 -0.012 0.000 2.381 110 L HA 0.684 5.025 4.340 0.001 0.000 0.268 110 L C -0.997 175.853 176.870 -0.033 0.000 0.997 110 L CA -0.993 53.835 54.840 -0.020 0.000 0.818 110 L CB 2.212 44.262 42.059 -0.014 0.000 1.310 110 L HN 0.473 nan 8.230 nan 0.000 0.416 111 L N 3.658 124.866 121.223 -0.025 0.000 2.305 111 L HA 0.619 4.960 4.340 0.001 0.000 0.284 111 L C -0.903 176.015 176.870 0.080 0.000 1.013 111 L CA -0.226 54.604 54.840 -0.016 0.000 0.819 111 L CB 1.681 43.696 42.059 -0.074 0.000 1.227 111 L HN 0.296 nan 8.230 nan 0.000 0.417 112 V N 6.244 126.248 119.914 0.151 0.000 2.349 112 V HA 0.347 4.468 4.120 0.001 0.000 0.284 112 V C 0.016 176.372 176.094 0.435 0.000 1.014 112 V CA -0.769 61.694 62.300 0.272 0.000 0.826 112 V CB 1.495 33.499 31.823 0.302 0.000 1.009 112 V HN 0.581 nan 8.190 nan 0.000 0.431 113 V N 4.864 125.000 119.914 0.370 0.000 2.715 113 V HA 0.214 4.335 4.120 0.001 0.000 0.299 113 V C 0.996 177.272 176.094 0.303 0.000 1.054 113 V CA 0.322 62.815 62.300 0.321 0.000 1.077 113 V CB 1.804 33.752 31.823 0.207 0.000 0.972 113 V HN 1.007 nan 8.190 nan 0.000 0.484 114 T N 9.365 124.108 114.554 0.316 0.000 2.800 114 T HA 0.050 4.401 4.350 0.001 0.000 0.283 114 T C -2.425 172.224 174.700 -0.085 0.000 0.999 114 T CA -0.151 62.067 62.100 0.197 0.000 1.176 114 T CB 0.158 69.132 68.868 0.176 0.000 0.973 114 T HN 0.622 nan 8.240 nan 0.000 0.519 115 P HA -0.008 nan 4.420 nan 0.000 0.257 115 P C -0.591 176.561 177.300 -0.246 0.000 1.162 115 P CA 0.275 63.069 63.100 -0.510 0.000 0.762 115 P CB -0.061 31.263 31.700 -0.626 0.000 0.753 116 Y N 2.756 123.080 120.300 0.039 0.000 2.432 116 Y HA 0.402 4.952 4.550 0.001 0.000 0.322 116 Y C 1.578 177.648 175.900 0.284 0.000 1.246 116 Y CA -1.149 57.004 58.100 0.089 0.000 1.268 116 Y CB -0.048 38.420 38.460 0.013 0.000 1.276 116 Y HN 0.512 nan 8.280 nan 0.000 0.499 117 Y N 0.017 120.482 120.300 0.275 0.000 2.760 117 Y HA -0.438 4.113 4.550 0.002 0.000 0.484 117 Y C 1.923 177.898 175.900 0.126 0.000 1.172 117 Y CA 3.165 61.405 58.100 0.234 0.000 2.808 117 Y CB -1.945 36.759 38.460 0.408 0.000 0.948 117 Y HN 0.779 nan 8.280 nan 0.000 0.551 118 S N 1.011 116.655 115.700 -0.092 0.000 2.527 118 S HA 0.110 4.581 4.470 0.001 0.000 0.222 118 S C 0.716 175.200 174.600 -0.194 0.000 0.985 118 S CA 0.673 58.701 58.200 -0.286 0.000 0.921 118 S CB -0.269 62.819 63.200 -0.187 0.000 0.772 118 S HN 0.537 nan 8.310 nan 0.000 0.529 119 K N 1.561 121.892 120.400 -0.115 0.000 3.653 119 K HA -0.093 4.228 4.320 0.001 0.000 0.275 119 K C -2.572 173.976 176.600 -0.085 0.000 0.962 119 K CA 0.436 56.673 56.287 -0.083 0.000 0.773 119 K CB -1.740 30.712 32.500 -0.079 0.000 1.463 119 K HN 0.492 nan 8.250 nan 0.000 0.450 120 P HA 0.140 nan 4.420 nan 0.000 0.272 120 P C -2.186 175.082 177.300 -0.052 0.000 1.230 120 P CA -0.993 62.054 63.100 -0.088 0.000 0.788 120 P CB 0.102 31.728 31.700 -0.124 0.000 0.949 121 P HA 0.105 nan 4.420 nan 0.000 0.274 121 P C 0.925 178.227 177.300 0.004 0.000 1.256 121 P CA -0.172 62.920 63.100 -0.013 0.000 0.795 121 P CB 0.696 32.390 31.700 -0.010 0.000 1.038 122 Q N 0.820 120.633 119.800 0.023 0.000 2.152 122 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 122 Q C 2.096 178.129 176.000 0.054 0.000 0.985 122 Q CA 1.897 57.729 55.803 0.048 0.000 0.863 122 Q CB -0.519 28.249 28.738 0.049 0.000 0.904 122 Q HN 0.603 nan 8.270 nan 0.000 0.422 123 R N -0.578 119.943 120.500 0.036 0.000 2.148 123 R HA 0.008 4.349 4.340 0.001 0.000 0.223 123 R C 2.123 178.444 176.300 0.034 0.000 1.088 123 R CA 1.302 57.425 56.100 0.039 0.000 0.985 123 R CB -0.672 29.645 30.300 0.027 0.000 0.880 123 R HN 0.164 nan 8.270 nan 0.000 0.451 124 G N 2.269 111.077 108.800 0.013 0.000 2.404 124 G HA2 -0.161 3.800 3.960 0.001 0.000 0.215 124 G HA3 -0.161 3.800 3.960 0.001 0.000 0.215 124 G C 1.590 176.488 174.900 -0.002 0.000 1.174 124 G CA 0.614 45.710 45.100 -0.007 0.000 0.780 124 G HN 0.150 nan 8.290 nan 0.000 0.537 125 L N 0.013 121.237 121.223 0.002 0.000 2.013 125 L HA -0.212 4.129 4.340 0.001 0.000 0.212 125 L C 2.990 179.974 176.870 0.190 0.000 1.073 125 L CA 1.921 56.778 54.840 0.028 0.000 0.753 125 L CB -0.650 41.497 42.059 0.148 0.000 0.890 125 L HN 0.334 nan 8.230 nan 0.000 0.432 126 Q N -0.037 119.879 119.800 0.193 0.000 2.077 126 Q HA -0.264 4.077 4.340 0.001 0.000 0.206 126 Q C 2.282 178.373 176.000 0.151 0.000 0.989 126 Q CA 2.175 58.096 55.803 0.197 0.000 0.853 126 Q CB -0.144 28.669 28.738 0.125 0.000 0.907 126 Q HN 0.518 nan 8.270 nan 0.000 0.418 127 A N -0.252 122.625 122.820 0.095 0.000 1.908 127 A HA -0.267 4.054 4.320 0.001 0.000 0.218 127 A C 1.789 179.404 177.584 0.051 0.000 1.181 127 A CA 1.933 54.008 52.037 0.063 0.000 0.627 127 A CB -1.005 18.020 19.000 0.040 0.000 0.818 127 A HN 0.722 nan 8.150 nan 0.000 0.445 128 H N -1.731 117.290 119.070 -0.082 0.000 2.299 128 H HA -0.104 4.453 4.556 0.002 0.000 0.302 128 H C 1.652 176.883 175.328 -0.162 0.000 1.078 128 H CA 2.215 58.152 56.048 -0.185 0.000 1.323 128 H CB -0.348 29.196 29.762 -0.362 0.000 1.381 128 H HN 0.387 nan 8.280 nan 0.000 0.498 129 F N 0.541 120.505 119.950 0.023 0.000 2.171 129 F HA -0.154 4.373 4.527 0.001 0.000 0.300 129 F C 2.728 178.421 175.800 -0.178 0.000 1.090 129 F CA 1.618 59.565 58.000 -0.088 0.000 1.293 129 F CB -0.919 38.082 39.000 0.002 0.000 1.013 129 F HN 0.208 nan 8.300 nan 0.000 0.486 130 T N 0.001 114.601 114.554 0.077 0.000 2.652 130 T HA -0.246 4.105 4.350 0.001 0.000 0.267 130 T C 2.326 176.996 174.700 -0.051 0.000 1.039 130 T CA 1.572 63.671 62.100 -0.002 0.000 1.153 130 T CB -0.820 68.099 68.868 0.085 0.000 0.863 130 T HN 0.289 nan 8.240 nan 0.000 0.428 131 A N 0.954 123.739 122.820 -0.058 0.000 1.908 131 A HA -0.073 4.248 4.320 0.001 0.000 0.218 131 A C 2.617 180.129 177.584 -0.119 0.000 1.181 131 A CA 1.584 53.576 52.037 -0.075 0.000 0.627 131 A CB -1.066 17.883 19.000 -0.086 0.000 0.818 131 A HN 0.366 nan 8.150 nan 0.000 0.445 132 V N -0.201 119.590 119.914 -0.205 0.000 2.295 132 V HA -0.234 3.887 4.120 0.001 0.000 0.246 132 V C 3.031 179.040 176.094 -0.141 0.000 1.049 132 V CA 1.914 64.101 62.300 -0.188 0.000 1.024 132 V CB -1.284 30.389 31.823 -0.250 0.000 0.648 132 V HN 0.610 nan 8.190 nan 0.000 0.447 133 A N -0.395 122.301 122.820 -0.207 0.000 1.972 133 A HA -0.231 4.089 4.320 0.001 0.000 0.219 133 A C 1.910 179.394 177.584 -0.167 0.000 1.169 133 A CA 1.900 53.729 52.037 -0.346 0.000 0.635 133 A CB -0.497 17.958 19.000 -0.909 0.000 0.810 133 A HN 0.532 nan 8.150 nan 0.000 0.446 134 D N -0.423 119.948 120.400 -0.047 0.000 2.347 134 D HA 0.155 4.796 4.640 0.001 0.000 0.215 134 D C 1.979 178.301 176.300 0.038 0.000 0.976 134 D CA 0.964 55.023 54.000 0.098 0.000 0.884 134 D CB -0.042 40.817 40.800 0.097 0.000 0.915 134 D HN 0.433 nan 8.370 nan 0.000 0.526 135 A N 0.157 122.972 122.820 -0.007 0.000 2.014 135 A HA 0.048 4.369 4.320 0.001 0.000 0.218 135 A C 1.379 178.964 177.584 0.002 0.000 1.163 135 A CA 1.330 53.361 52.037 -0.009 0.000 0.652 135 A CB -0.085 18.898 19.000 -0.030 0.000 0.808 135 A HN 0.325 nan 8.150 nan 0.000 0.449 136 T N -4.804 109.753 114.554 0.005 0.000 2.812 136 T HA 0.486 4.837 4.350 0.001 0.000 0.294 136 T C -0.403 174.312 174.700 0.025 0.000 1.159 136 T CA -0.576 61.531 62.100 0.012 0.000 1.008 136 T CB 1.311 70.181 68.868 0.004 0.000 1.289 136 T HN -0.014 nan 8.240 nan 0.000 0.514 137 E N 0.687 120.903 120.200 0.027 0.000 2.403 137 E HA 0.270 4.621 4.350 0.001 0.000 0.188 137 E C 0.159 176.777 176.600 0.030 0.000 1.056 137 E CA -0.128 56.292 56.400 0.033 0.000 0.892 137 E CB 0.001 29.721 29.700 0.033 0.000 1.049 137 E HN 0.521 nan 8.360 nan 0.000 0.465 138 L N 3.147 124.383 121.223 0.022 0.000 2.371 138 L HA 0.218 4.559 4.340 0.001 0.000 0.272 138 L C -1.933 174.931 176.870 -0.010 0.000 1.124 138 L CA -1.817 53.038 54.840 0.026 0.000 0.816 138 L CB 0.362 42.434 42.059 0.021 0.000 1.129 138 L HN -0.190 nan 8.230 nan 0.000 0.448 139 P HA 0.067 nan 4.420 nan 0.000 0.268 139 P C -0.979 176.280 177.300 -0.069 0.000 1.205 139 P CA -0.165 62.866 63.100 -0.115 0.000 0.771 139 P CB 1.045 32.707 31.700 -0.064 0.000 0.858 140 M N 3.559 123.092 119.600 -0.112 0.000 2.327 140 M HA 0.406 4.887 4.480 0.001 0.000 0.298 140 M C -1.755 174.484 176.300 -0.101 0.000 1.065 140 M CA -0.856 54.393 55.300 -0.086 0.000 0.916 140 M CB 1.422 33.965 32.600 -0.096 0.000 1.630 140 M HN 0.131 nan 8.290 nan 0.000 0.442 141 L N 5.448 126.618 121.223 -0.088 0.000 2.309 141 L HA 0.534 4.875 4.340 0.001 0.000 0.282 141 L C -0.804 176.000 176.870 -0.109 0.000 1.036 141 L CA -0.855 53.917 54.840 -0.114 0.000 0.806 141 L CB 1.592 43.569 42.059 -0.136 0.000 1.220 141 L HN 0.717 nan 8.230 nan 0.000 0.429 142 L N 2.867 123.975 121.223 -0.192 0.000 2.371 142 L HA 0.254 4.595 4.340 0.001 0.000 0.272 142 L C -0.794 176.050 176.870 -0.044 0.000 1.124 142 L CA -0.366 54.326 54.840 -0.245 0.000 0.816 142 L CB 0.549 42.303 42.059 -0.507 0.000 1.129 142 L HN 0.433 nan 8.230 nan 0.000 0.448 143 Y N 2.639 122.896 120.300 -0.071 0.000 2.464 143 Y HA 0.276 4.828 4.550 0.002 0.000 0.326 143 Y C -0.708 175.206 175.900 0.024 0.000 0.969 143 Y CA -1.934 56.149 58.100 -0.028 0.000 1.270 143 Y CB 0.932 39.407 38.460 0.024 0.000 1.103 143 Y HN 0.484 nan 8.280 nan 0.000 0.491 144 D N 6.585 127.092 120.400 0.177 0.000 2.380 144 D HA 0.230 4.871 4.640 0.001 0.000 0.230 144 D C -0.746 175.559 176.300 0.008 0.000 1.154 144 D CA 0.238 54.273 54.000 0.058 0.000 0.859 144 D CB 0.098 40.937 40.800 0.064 0.000 1.045 144 D HN 0.659 nan 8.370 nan 0.000 0.495 145 I N 6.054 126.544 120.570 -0.132 0.000 2.867 145 I HA 0.240 4.411 4.170 0.001 0.000 0.282 145 I C -1.953 174.124 176.117 -0.066 0.000 1.437 145 I CA -1.926 59.283 61.300 -0.151 0.000 0.918 145 I CB 1.684 39.419 38.000 -0.442 0.000 1.612 145 I HN 0.167 nan 8.210 nan 0.000 0.592 146 P HA -0.055 nan 4.420 nan 0.000 0.220 146 P C 1.489 178.802 177.300 0.022 0.000 1.148 146 P CA 1.225 64.339 63.100 0.024 0.000 0.803 146 P CB 0.122 31.849 31.700 0.045 0.000 0.782 147 G N -0.027 108.785 108.800 0.019 0.000 2.470 147 G HA2 -0.195 3.765 3.960 0.001 0.000 0.220 147 G HA3 -0.195 3.765 3.960 0.001 0.000 0.220 147 G C 1.796 176.700 174.900 0.007 0.000 1.121 147 G CA 0.316 45.428 45.100 0.020 0.000 0.766 147 G HN 0.280 nan 8.290 nan 0.000 0.553 148 R N -0.481 120.009 120.500 -0.016 0.000 2.142 148 R HA 0.156 4.497 4.340 0.001 0.000 0.204 148 R C 2.553 178.863 176.300 0.015 0.000 1.059 148 R CA 0.671 56.755 56.100 -0.028 0.000 1.055 148 R CB 0.021 30.269 30.300 -0.086 0.000 0.976 148 R HN 0.221 nan 8.270 nan 0.000 0.483 149 S N 0.217 115.935 115.700 0.030 0.000 2.496 149 S HA 0.114 4.585 4.470 0.001 0.000 0.224 149 S C 1.095 175.758 174.600 0.105 0.000 0.996 149 S CA 0.638 58.905 58.200 0.112 0.000 0.927 149 S CB 0.749 64.001 63.200 0.088 0.000 0.774 149 S HN 0.497 nan 8.310 nan 0.000 0.524 150 A N -0.002 122.857 122.820 0.066 0.000 3.383 150 A HA -0.169 4.152 4.320 0.001 0.000 0.264 150 A C 0.511 178.117 177.584 0.036 0.000 1.154 150 A CA 0.969 53.038 52.037 0.054 0.000 1.179 150 A CB -2.292 16.746 19.000 0.064 0.000 1.133 150 A HN 1.192 nan 8.150 nan 0.000 0.933 151 V N -3.622 116.315 119.914 0.038 0.000 2.841 151 V HA 0.867 4.988 4.120 0.001 0.000 0.310 151 V C -2.845 173.278 176.094 0.049 0.000 1.090 151 V CA -1.794 60.527 62.300 0.035 0.000 0.930 151 V CB 2.256 34.092 31.823 0.022 0.000 1.014 151 V HN 0.366 nan 8.190 nan 0.000 0.425 152 P HA 0.509 nan 4.420 nan 0.000 0.279 152 P C -0.415 176.938 177.300 0.088 0.000 1.252 152 P CA -0.512 62.630 63.100 0.071 0.000 0.811 152 P CB 1.301 33.044 31.700 0.070 0.000 1.035 153 I N 1.790 122.419 120.570 0.099 0.000 2.329 153 I HA 0.106 4.277 4.170 0.001 0.000 0.295 153 I C 1.184 177.350 176.117 0.081 0.000 1.109 153 I CA -0.334 61.028 61.300 0.103 0.000 1.297 153 I CB -0.217 37.818 38.000 0.057 0.000 1.433 153 I HN 0.152 nan 8.210 nan 0.000 0.509 154 E N 8.512 128.759 120.200 0.079 0.000 2.415 154 E HA 0.016 4.367 4.350 0.001 0.000 0.262 154 E C -1.358 175.284 176.600 0.070 0.000 1.038 154 E CA -1.405 55.038 56.400 0.072 0.000 0.921 154 E CB 0.351 30.088 29.700 0.062 0.000 0.950 154 E HN 0.358 nan 8.360 nan 0.000 0.438 155 P HA -0.196 nan 4.420 nan 0.000 0.216 155 P C 0.578 177.913 177.300 0.057 0.000 1.154 155 P CA 1.323 64.467 63.100 0.072 0.000 0.865 155 P CB 0.312 32.053 31.700 0.069 0.000 0.789 156 D N -1.081 119.349 120.400 0.051 0.000 2.178 156 D HA -0.090 4.550 4.640 0.001 0.000 0.201 156 D C 1.910 178.237 176.300 0.046 0.000 0.980 156 D CA 1.322 55.349 54.000 0.044 0.000 0.842 156 D CB -0.841 39.984 40.800 0.041 0.000 0.948 156 D HN 0.180 nan 8.370 nan 0.000 0.472 157 T N 0.736 115.322 114.554 0.053 0.000 2.770 157 T HA -0.001 4.349 4.350 0.001 0.000 0.263 157 T C 2.234 176.956 174.700 0.036 0.000 1.039 157 T CA 0.397 62.532 62.100 0.059 0.000 1.142 157 T CB -0.082 68.835 68.868 0.083 0.000 0.868 157 T HN 0.148 nan 8.240 nan 0.000 0.435 158 I N 0.876 121.460 120.570 0.024 0.000 2.208 158 I HA -0.209 3.962 4.170 0.001 0.000 0.245 158 I C 2.802 178.926 176.117 0.011 0.000 1.097 158 I CA 1.405 62.700 61.300 -0.008 0.000 1.363 158 I CB -0.359 37.656 38.000 0.025 0.000 1.051 158 I HN 0.141 nan 8.210 nan 0.000 0.413 159 R N 0.735 121.255 120.500 0.034 0.000 2.081 159 R HA -0.127 4.214 4.340 0.001 0.000 0.235 159 R C 2.504 178.822 176.300 0.031 0.000 1.131 159 R CA 1.524 57.645 56.100 0.035 0.000 0.960 159 R CB -0.502 29.819 30.300 0.035 0.000 0.856 159 R HN 0.372 nan 8.270 nan 0.000 0.436 160 A N 1.055 123.896 122.820 0.034 0.000 1.902 160 A HA -0.136 4.185 4.320 0.001 0.000 0.217 160 A C 2.138 179.749 177.584 0.045 0.000 1.181 160 A CA 1.231 53.292 52.037 0.040 0.000 0.623 160 A CB -0.521 18.508 19.000 0.048 0.000 0.818 160 A HN 0.199 nan 8.150 nan 0.000 0.443 161 L N -0.882 120.361 121.223 0.033 0.000 2.217 161 L HA -0.128 4.213 4.340 0.001 0.000 0.211 161 L C 2.998 179.884 176.870 0.028 0.000 1.107 161 L CA 0.684 55.541 54.840 0.027 0.000 0.783 161 L CB -0.472 41.562 42.059 -0.042 0.000 0.919 161 L HN 0.438 nan 8.230 nan 0.000 0.442 162 A N 0.208 123.036 122.820 0.013 0.000 2.032 162 A HA -0.244 4.077 4.320 0.001 0.000 0.221 162 A C 2.435 180.036 177.584 0.028 0.000 1.165 162 A CA 2.060 54.105 52.037 0.014 0.000 0.645 162 A CB -0.599 18.414 19.000 0.022 0.000 0.807 162 A HN 0.536 nan 8.150 nan 0.000 0.453 163 S N -1.395 114.328 115.700 0.039 0.000 2.562 163 S HA -0.025 4.446 4.470 0.001 0.000 0.221 163 S C 0.782 175.393 174.600 0.019 0.000 0.975 163 S CA -0.123 58.090 58.200 0.023 0.000 0.918 163 S CB -0.529 62.680 63.200 0.015 0.000 0.772 163 S HN 0.615 nan 8.310 nan 0.000 0.531 164 H N 3.824 122.878 119.070 -0.027 0.000 2.848 164 H HA 0.199 4.756 4.556 0.001 0.000 0.317 164 H C -1.642 173.652 175.328 -0.057 0.000 1.046 164 H CA -1.409 54.619 56.048 -0.034 0.000 1.470 164 H CB 1.460 31.205 29.762 -0.029 0.000 1.483 164 H HN 0.119 nan 8.280 nan 0.000 0.548 165 P HA -0.144 nan 4.420 nan 0.000 0.218 165 P C 0.669 177.977 177.300 0.013 0.000 1.148 165 P CA 1.082 64.142 63.100 -0.066 0.000 0.822 165 P CB 0.571 32.192 31.700 -0.132 0.000 0.784 166 N N -0.578 118.278 118.700 0.261 0.000 2.422 166 N HA 0.072 4.812 4.740 0.001 0.000 0.181 166 N C 0.777 176.247 175.510 -0.067 0.000 1.080 166 N CA 0.242 53.329 53.050 0.062 0.000 0.893 166 N CB 0.143 38.694 38.487 0.106 0.000 0.973 166 N HN 0.271 nan 8.380 nan 0.000 0.456 167 I N 1.988 122.549 120.570 -0.016 0.000 2.322 167 I HA 0.036 4.207 4.170 0.001 0.000 0.292 167 I C 1.241 177.286 176.117 -0.119 0.000 1.060 167 I CA -0.297 60.941 61.300 -0.105 0.000 1.309 167 I CB 1.115 39.053 38.000 -0.103 0.000 1.415 167 I HN -0.153 nan 8.210 nan 0.000 0.492 168 V N 2.484 122.305 119.914 -0.156 0.000 3.604 168 V HA 0.656 4.777 4.120 0.001 0.000 0.277 168 V C 0.583 176.653 176.094 -0.040 0.000 1.399 168 V CA 0.391 62.600 62.300 -0.152 0.000 1.034 168 V CB 0.256 31.868 31.823 -0.351 0.000 0.824 168 V HN 0.773 nan 8.190 nan 0.000 0.439 169 G N -0.565 108.194 108.800 -0.068 0.000 2.488 169 G HA2 0.568 4.528 3.960 0.001 0.000 0.301 169 G HA3 0.568 4.528 3.960 0.001 0.000 0.301 169 G C -1.989 172.784 174.900 -0.211 0.000 1.339 169 G CA -0.029 45.024 45.100 -0.079 0.000 0.803 169 G HN 0.444 nan 8.290 nan 0.000 0.482 170 V N 0.565 120.246 119.914 -0.387 0.000 2.623 170 V HA 0.498 4.619 4.120 0.001 0.000 0.304 170 V C -0.140 175.689 176.094 -0.443 0.000 1.054 170 V CA -0.951 61.021 62.300 -0.546 0.000 0.882 170 V CB 1.773 32.958 31.823 -1.063 0.000 1.002 170 V HN 0.808 nan 8.190 nan 0.000 0.424 171 K N 3.043 123.295 120.400 -0.248 0.000 2.316 171 K HA 0.309 4.630 4.320 0.001 0.000 0.289 171 K C -0.719 175.830 176.600 -0.085 0.000 1.070 171 K CA -0.287 55.874 56.287 -0.211 0.000 0.928 171 K CB 0.616 32.891 32.500 -0.376 0.000 1.039 171 K HN 0.818 nan 8.250 nan 0.000 0.480 172 D N 3.284 123.586 120.400 -0.162 0.000 2.232 172 D HA 0.288 4.929 4.640 0.001 0.000 0.242 172 D C -0.080 176.355 176.300 0.224 0.000 1.093 172 D CA -0.336 53.679 54.000 0.026 0.000 0.845 172 D CB 1.477 42.263 40.800 -0.024 0.000 1.124 172 D HN 0.532 nan 8.370 nan 0.000 0.467 173 A N 4.074 127.076 122.820 0.305 0.000 2.508 173 A HA 0.119 4.440 4.320 0.001 0.000 0.257 173 A C 1.609 179.337 177.584 0.240 0.000 1.226 173 A CA -0.302 51.907 52.037 0.287 0.000 0.947 173 A CB -0.060 19.102 19.000 0.270 0.000 1.079 173 A HN 0.559 nan 8.150 nan 0.000 0.531 174 K N -0.113 120.441 120.400 0.258 0.000 2.296 174 K HA 0.234 4.555 4.320 0.001 0.000 0.200 174 K C 0.988 177.721 176.600 0.221 0.000 1.048 174 K CA 1.066 57.478 56.287 0.208 0.000 0.966 174 K CB -0.208 32.411 32.500 0.199 0.000 0.754 174 K HN 0.904 nan 8.250 nan 0.000 0.466 175 A N 1.288 124.302 122.820 0.323 0.000 2.952 175 A HA -0.174 4.146 4.320 0.001 0.000 0.252 175 A C 0.025 177.663 177.584 0.090 0.000 1.323 175 A CA 1.078 53.227 52.037 0.188 0.000 0.957 175 A CB -2.256 16.803 19.000 0.099 0.000 1.130 175 A HN 0.559 nan 8.150 nan 0.000 0.799 176 D N 0.718 121.234 120.400 0.194 0.000 2.558 176 D HA 0.405 5.046 4.640 0.001 0.000 0.221 176 D C 1.293 177.641 176.300 0.081 0.000 1.143 176 D CA -0.296 53.780 54.000 0.127 0.000 1.010 176 D CB -0.140 40.757 40.800 0.161 0.000 1.068 176 D HN 0.373 nan 8.370 nan 0.000 0.511 177 L N 1.478 122.589 121.223 -0.188 0.000 2.109 177 L HA -0.143 4.198 4.340 0.001 0.000 0.207 177 L C 1.952 178.719 176.870 -0.172 0.000 1.086 177 L CA 0.967 55.485 54.840 -0.537 0.000 0.760 177 L CB -0.832 40.737 42.059 -0.817 0.000 0.910 177 L HN 0.507 nan 8.230 nan 0.000 0.437 178 H N -0.328 118.659 119.070 -0.138 0.000 2.319 178 H HA -0.173 4.384 4.556 0.001 0.000 0.299 178 H C 2.584 177.897 175.328 -0.025 0.000 1.092 178 H CA 2.116 58.120 56.048 -0.072 0.000 1.302 178 H CB 0.189 29.921 29.762 -0.050 0.000 1.373 178 H HN 0.137 nan 8.280 nan 0.000 0.497 179 S N -0.975 114.724 115.700 -0.001 0.000 2.357 179 S HA -0.061 4.410 4.470 0.001 0.000 0.221 179 S C 2.485 177.066 174.600 -0.031 0.000 1.031 179 S CA 1.058 59.238 58.200 -0.033 0.000 0.982 179 S CB -0.973 62.279 63.200 0.088 0.000 0.853 179 S HN 0.698 nan 8.310 nan 0.000 0.458 180 G N 1.078 109.917 108.800 0.066 0.000 2.469 180 G HA2 -0.140 3.821 3.960 0.001 0.000 0.219 180 G HA3 -0.140 3.821 3.960 0.001 0.000 0.219 180 G C 1.688 176.395 174.900 -0.322 0.000 1.150 180 G CA 1.120 46.143 45.100 -0.129 0.000 0.763 180 G HN 0.698 nan 8.290 nan 0.000 0.561 181 A N 0.359 123.100 122.820 -0.131 0.000 1.892 181 A HA -0.180 4.141 4.320 0.001 0.000 0.218 181 A C 2.352 179.845 177.584 -0.152 0.000 1.188 181 A CA 2.165 54.124 52.037 -0.129 0.000 0.631 181 A CB -0.490 18.449 19.000 -0.101 0.000 0.822 181 A HN 0.483 nan 8.150 nan 0.000 0.447 182 Q N -0.881 118.809 119.800 -0.182 0.000 2.123 182 Q HA 0.000 4.341 4.340 0.001 0.000 0.199 182 Q C 2.070 178.019 176.000 -0.085 0.000 0.966 182 Q CA 1.205 56.921 55.803 -0.145 0.000 0.845 182 Q CB -0.232 28.394 28.738 -0.188 0.000 0.907 182 Q HN 0.740 nan 8.270 nan 0.000 0.439 183 I N 0.427 120.951 120.570 -0.076 0.000 2.163 183 I HA -0.335 3.836 4.170 0.001 0.000 0.243 183 I C 2.389 178.507 176.117 0.001 0.000 1.085 183 I CA 1.206 62.504 61.300 -0.004 0.000 1.347 183 I CB -0.209 37.841 38.000 0.083 0.000 1.044 183 I HN 0.312 nan 8.210 nan 0.000 0.408 184 M N 0.125 119.677 119.600 -0.080 0.000 2.089 184 M HA -0.289 4.192 4.480 0.001 0.000 0.257 184 M C 2.512 178.804 176.300 -0.014 0.000 1.071 184 M CA 2.329 57.606 55.300 -0.039 0.000 1.096 184 M CB -0.591 31.939 32.600 -0.117 0.000 1.330 184 M HN 0.372 nan 8.290 nan 0.000 0.403 185 A N -0.264 122.536 122.820 -0.034 0.000 1.930 185 A HA -0.165 4.156 4.320 0.001 0.000 0.217 185 A C 1.709 179.289 177.584 -0.006 0.000 1.175 185 A CA 1.871 53.897 52.037 -0.019 0.000 0.627 185 A CB -0.514 18.469 19.000 -0.030 0.000 0.815 185 A HN 0.417 nan 8.150 nan 0.000 0.443 186 D N -1.208 119.188 120.400 -0.006 0.000 2.183 186 D HA -0.044 4.597 4.640 0.001 0.000 0.205 186 D C 2.085 178.394 176.300 0.014 0.000 0.962 186 D CA 1.964 55.965 54.000 0.003 0.000 0.849 186 D CB -0.082 40.719 40.800 0.002 0.000 0.978 186 D HN 0.610 nan 8.370 nan 0.000 0.488 187 T N -4.081 110.487 114.554 0.024 0.000 2.971 187 T HA 0.329 4.680 4.350 0.001 0.000 0.252 187 T C 1.683 176.405 174.700 0.037 0.000 1.022 187 T CA 0.762 62.882 62.100 0.032 0.000 0.980 187 T CB 0.848 69.742 68.868 0.044 0.000 1.044 187 T HN 0.124 nan 8.240 nan 0.000 0.501 188 G N 1.823 110.648 108.800 0.041 0.000 2.155 188 G HA2 -0.232 3.729 3.960 0.001 0.000 0.257 188 G HA3 -0.232 3.729 3.960 0.001 0.000 0.257 188 G C 0.031 174.972 174.900 0.068 0.000 0.983 188 G CA 0.298 45.427 45.100 0.048 0.000 0.676 188 G HN 0.667 nan 8.290 nan 0.000 0.528 189 L N 0.643 121.918 121.223 0.087 0.000 2.525 189 L HA 0.402 4.743 4.340 0.001 0.000 0.278 189 L C 1.293 178.257 176.870 0.156 0.000 1.218 189 L CA 0.276 55.180 54.840 0.107 0.000 0.878 189 L CB 0.621 42.759 42.059 0.132 0.000 1.127 189 L HN 0.405 nan 8.230 nan 0.000 0.492 190 A N 4.131 127.012 122.820 0.102 0.000 2.354 190 A HA 0.471 4.792 4.320 0.001 0.000 0.269 190 A C -1.069 176.546 177.584 0.052 0.000 1.109 190 A CA -0.159 51.913 52.037 0.057 0.000 0.800 190 A CB 0.253 19.264 19.000 0.018 0.000 1.045 190 A HN 0.517 nan 8.150 nan 0.000 0.489 191 Y N 0.020 120.158 120.300 -0.272 0.000 2.429 191 Y HA 0.539 5.089 4.550 0.001 0.000 0.342 191 Y C -0.795 174.798 175.900 -0.513 0.000 1.004 191 Y CA -0.378 57.508 58.100 -0.357 0.000 1.075 191 Y CB 1.753 39.908 38.460 -0.509 0.000 1.214 191 Y HN 0.610 nan 8.280 nan 0.000 0.455 192 Y N 0.423 120.556 120.300 -0.279 0.000 2.393 192 Y HA 0.309 4.860 4.550 0.001 0.000 0.341 192 Y C 0.259 175.957 175.900 -0.337 0.000 0.988 192 Y CA -0.952 57.016 58.100 -0.219 0.000 1.078 192 Y CB 2.069 40.421 38.460 -0.181 0.000 1.203 192 Y HN 0.487 nan 8.280 nan 0.000 0.453 193 S N 1.744 117.418 115.700 -0.043 0.000 2.515 193 S HA 0.181 4.652 4.470 0.001 0.000 0.285 193 S C 0.923 175.547 174.600 0.040 0.000 1.265 193 S CA 0.267 58.443 58.200 -0.039 0.000 1.079 193 S CB -0.196 63.152 63.200 0.246 0.000 0.877 193 S HN 0.987 nan 8.310 nan 0.000 0.493 194 G N 3.147 111.960 108.800 0.021 0.000 3.502 194 G HA2 0.217 4.178 3.960 0.001 0.000 0.267 194 G HA3 0.217 4.178 3.960 0.001 0.000 0.267 194 G C -0.383 174.589 174.900 0.121 0.000 1.090 194 G CA -0.299 44.820 45.100 0.032 0.000 0.795 194 G HN 0.687 nan 8.290 nan 0.000 0.535 195 D N -0.310 120.174 120.400 0.139 0.000 2.686 195 D HA 0.182 4.823 4.640 0.001 0.000 0.249 195 D C 0.275 176.607 176.300 0.054 0.000 1.260 195 D CA -0.576 53.495 54.000 0.119 0.000 0.910 195 D CB 1.567 42.468 40.800 0.168 0.000 1.323 195 D HN -0.152 nan 8.370 nan 0.000 0.561 196 D N 2.532 122.927 120.400 -0.009 0.000 2.221 196 D HA -0.139 4.502 4.640 0.001 0.000 0.204 196 D C 1.696 177.942 176.300 -0.090 0.000 0.982 196 D CA 1.036 54.976 54.000 -0.100 0.000 0.857 196 D CB 0.292 41.045 40.800 -0.077 0.000 0.934 196 D HN 0.573 nan 8.370 nan 0.000 0.475 197 A N 0.629 123.435 122.820 -0.023 0.000 1.940 197 A HA -0.124 4.197 4.320 0.001 0.000 0.219 197 A C 2.151 179.721 177.584 -0.023 0.000 1.176 197 A CA 0.912 52.938 52.037 -0.019 0.000 0.631 197 A CB -0.474 18.529 19.000 0.005 0.000 0.814 197 A HN 0.248 nan 8.150 nan 0.000 0.446 198 L N -0.230 121.003 121.223 0.018 0.000 2.628 198 L HA 0.060 4.401 4.340 0.001 0.000 0.229 198 L C 1.423 178.343 176.870 0.083 0.000 1.137 198 L CA -0.356 54.507 54.840 0.037 0.000 0.909 198 L CB -0.388 41.720 42.059 0.082 0.000 1.137 198 L HN 0.251 nan 8.230 nan 0.000 0.470 199 N N 1.036 119.689 118.700 -0.079 0.000 2.021 199 N HA -0.246 4.495 4.740 0.001 0.000 0.198 199 N C 1.747 177.259 175.510 0.003 0.000 1.041 199 N CA 1.521 54.397 53.050 -0.291 0.000 0.862 199 N CB -0.286 37.589 38.487 -1.020 0.000 1.048 199 N HN 0.211 nan 8.380 nan 0.000 0.427 200 L N 1.581 122.778 121.223 -0.043 0.000 2.005 200 L HA -0.003 4.337 4.340 0.001 0.000 0.207 200 L C -0.965 175.886 176.870 -0.032 0.000 1.072 200 L CA 1.831 56.665 54.840 -0.010 0.000 0.744 200 L CB -1.659 40.414 42.059 0.023 0.000 0.895 200 L HN 0.076 nan 8.230 nan 0.000 0.433 201 P HA -0.195 nan 4.420 nan 0.000 0.216 201 P C 1.253 178.491 177.300 -0.103 0.000 1.150 201 P CA 1.824 64.861 63.100 -0.104 0.000 0.843 201 P CB -0.259 31.322 31.700 -0.199 0.000 0.787 202 W N -0.695 120.589 121.300 -0.026 0.000 2.381 202 W HA -0.088 4.572 4.660 0.001 0.000 0.301 202 W C 2.254 178.726 176.519 -0.078 0.000 1.205 202 W CA 0.354 57.694 57.345 -0.008 0.000 1.285 202 W CB -0.697 28.802 29.460 0.065 0.000 1.133 202 W HN -0.146 nan 8.180 nan 0.000 0.521 203 L N -0.184 121.076 121.223 0.062 0.000 2.042 203 L HA -0.267 4.074 4.340 0.001 0.000 0.210 203 L C 2.648 179.329 176.870 -0.314 0.000 1.076 203 L CA 1.386 56.012 54.840 -0.358 0.000 0.749 203 L CB -1.382 40.069 42.059 -1.013 0.000 0.893 203 L HN 0.014 nan 8.230 nan 0.000 0.432 204 A N -0.363 122.365 122.820 -0.152 0.000 1.908 204 A HA -0.223 4.098 4.320 0.001 0.000 0.218 204 A C 2.127 179.796 177.584 0.142 0.000 1.181 204 A CA 1.657 53.812 52.037 0.197 0.000 0.627 204 A CB -0.367 18.726 19.000 0.154 0.000 0.818 204 A HN 0.343 nan 8.150 nan 0.000 0.445 205 M N -1.401 118.249 119.600 0.083 0.000 2.659 205 M HA 0.129 4.610 4.480 0.001 0.000 0.243 205 M C 1.428 177.803 176.300 0.126 0.000 1.111 205 M CA 0.937 56.290 55.300 0.090 0.000 1.070 205 M CB -0.942 31.683 32.600 0.042 0.000 1.525 205 M HN 0.843 nan 8.290 nan 0.000 0.517 206 G N 0.209 109.082 108.800 0.123 0.000 2.148 206 G HA2 -0.110 3.851 3.960 0.001 0.000 0.203 206 G HA3 -0.110 3.851 3.960 0.001 0.000 0.203 206 G C 0.334 175.258 174.900 0.040 0.000 0.993 206 G CA 0.038 45.186 45.100 0.080 0.000 0.661 206 G HN 0.767 nan 8.290 nan 0.000 0.518 207 A N -0.046 122.821 122.820 0.078 0.000 2.520 207 A HA 0.583 4.904 4.320 0.001 0.000 0.235 207 A C 1.627 179.105 177.584 -0.176 0.000 1.065 207 A CA 1.598 53.614 52.037 -0.034 0.000 0.764 207 A CB 0.232 19.253 19.000 0.035 0.000 1.002 207 A HN 0.760 nan 8.150 nan 0.000 0.502 208 T N 0.887 115.220 114.554 -0.369 0.000 2.951 208 T HA 0.361 4.712 4.350 0.001 0.000 0.268 208 T C 1.079 175.509 174.700 -0.451 0.000 1.073 208 T CA 1.554 63.387 62.100 -0.445 0.000 1.134 208 T CB -0.197 68.258 68.868 -0.688 0.000 0.884 208 T HN 1.536 nan 8.240 nan 0.000 0.479 209 G N -0.225 108.282 108.800 -0.490 0.000 2.399 209 G HA2 0.449 4.410 3.960 0.001 0.000 0.256 209 G HA3 0.449 4.410 3.960 0.001 0.000 0.256 209 G C -1.922 172.972 174.900 -0.010 0.000 1.236 209 G CA -1.049 43.800 45.100 -0.419 0.000 0.914 209 G HN 0.247 nan 8.290 nan 0.000 0.482 210 F N 0.081 120.124 119.950 0.155 0.000 2.520 210 F HA 0.674 5.202 4.527 0.001 0.000 0.322 210 F C -0.006 175.841 175.800 0.078 0.000 1.103 210 F CA -0.966 57.096 58.000 0.104 0.000 0.926 210 F CB 2.565 41.587 39.000 0.038 0.000 1.154 210 F HN 0.101 nan 8.300 nan 0.000 0.453 211 I N 2.495 123.179 120.570 0.191 0.000 2.371 211 I HA 0.216 4.387 4.170 0.001 0.000 0.282 211 I C -0.280 175.829 176.117 -0.012 0.000 1.031 211 I CA -0.151 61.133 61.300 -0.025 0.000 1.180 211 I CB 1.348 39.216 38.000 -0.220 0.000 1.336 211 I HN 0.478 nan 8.210 nan 0.000 0.467 212 S N 4.253 119.956 115.700 0.004 0.000 2.537 212 S HA 0.503 4.974 4.470 0.001 0.000 0.301 212 S C 0.699 175.288 174.600 -0.019 0.000 1.092 212 S CA -0.621 57.584 58.200 0.008 0.000 1.048 212 S CB 1.956 65.187 63.200 0.051 0.000 1.053 212 S HN 0.320 nan 8.310 nan 0.000 0.501 213 V N 5.211 125.143 119.914 0.030 0.000 2.426 213 V HA -0.001 4.120 4.120 0.001 0.000 0.242 213 V C 2.118 178.316 176.094 0.174 0.000 1.036 213 V CA 1.601 63.976 62.300 0.125 0.000 1.044 213 V CB -0.672 31.222 31.823 0.119 0.000 0.688 213 V HN 0.929 nan 8.190 nan 0.000 0.462 214 I N -0.127 120.494 120.570 0.084 0.000 3.001 214 I HA 0.017 4.188 4.170 0.001 0.000 0.268 214 I C 2.211 178.373 176.117 0.074 0.000 1.267 214 I CA 1.322 62.670 61.300 0.081 0.000 1.472 214 I CB -0.563 37.457 38.000 0.034 0.000 1.089 214 I HN 0.135 nan 8.210 nan 0.000 0.468 215 A N 1.247 124.087 122.820 0.033 0.000 2.076 215 A HA -0.235 4.086 4.320 0.001 0.000 0.220 215 A C 1.885 179.470 177.584 0.002 0.000 1.160 215 A CA 1.845 53.885 52.037 0.005 0.000 0.653 215 A CB -1.284 17.701 19.000 -0.025 0.000 0.801 215 A HN 0.654 nan 8.150 nan 0.000 0.455 216 H N -0.559 118.530 119.070 0.032 0.000 2.390 216 H HA -0.097 4.460 4.556 0.001 0.000 0.298 216 H C 1.672 177.044 175.328 0.074 0.000 1.106 216 H CA 2.101 58.177 56.048 0.047 0.000 1.297 216 H CB -0.062 29.717 29.762 0.028 0.000 1.375 216 H HN 0.459 nan 8.280 nan 0.000 0.509 217 L N -2.019 119.314 121.223 0.183 0.000 2.537 217 L HA 0.319 4.660 4.340 0.001 0.000 0.224 217 L C 1.292 178.221 176.870 0.099 0.000 1.065 217 L CA 0.500 55.419 54.840 0.131 0.000 0.860 217 L CB 0.540 42.656 42.059 0.094 0.000 1.086 217 L HN 0.128 nan 8.230 nan 0.000 0.482 218 A N -0.475 122.390 122.820 0.076 0.000 2.663 218 A HA 0.629 4.950 4.320 0.001 0.000 0.273 218 A C 1.512 179.123 177.584 0.045 0.000 0.932 218 A CA 0.396 52.467 52.037 0.055 0.000 1.055 218 A CB 0.035 19.064 19.000 0.048 0.000 1.206 218 A HN 0.132 nan 8.150 nan 0.000 0.485 219 A N 0.151 122.987 122.820 0.027 0.000 1.917 219 A HA 0.043 4.364 4.320 0.001 0.000 0.219 219 A C 2.259 179.853 177.584 0.017 0.000 1.182 219 A CA 2.347 54.390 52.037 0.010 0.000 0.633 219 A CB -1.031 17.942 19.000 -0.046 0.000 0.819 219 A HN 1.051 nan 8.150 nan 0.000 0.448 220 G N -1.124 107.679 108.800 0.005 0.000 2.446 220 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 220 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 220 G C 1.626 176.546 174.900 0.033 0.000 1.168 220 G CA 1.082 46.187 45.100 0.009 0.000 0.771 220 G HN 0.644 nan 8.290 nan 0.000 0.551 221 Q N -0.422 119.405 119.800 0.044 0.000 2.119 221 Q HA 0.104 4.444 4.340 0.001 0.000 0.201 221 Q C 2.688 178.742 176.000 0.090 0.000 0.972 221 Q CA 0.661 56.499 55.803 0.058 0.000 0.847 221 Q CB -0.186 28.583 28.738 0.052 0.000 0.903 221 Q HN 0.444 nan 8.270 nan 0.000 0.433 222 L N 0.100 121.389 121.223 0.109 0.000 2.056 222 L HA -0.182 4.159 4.340 0.001 0.000 0.207 222 L C 2.552 179.533 176.870 0.185 0.000 1.078 222 L CA 0.955 55.919 54.840 0.206 0.000 0.749 222 L CB -0.344 41.864 42.059 0.248 0.000 0.901 222 L HN 0.155 nan 8.230 nan 0.000 0.433 223 R N 1.081 121.636 120.500 0.092 0.000 2.080 223 R HA -0.205 4.136 4.340 0.001 0.000 0.236 223 R C 2.011 178.341 176.300 0.050 0.000 1.137 223 R CA 1.852 57.976 56.100 0.040 0.000 0.943 223 R CB -0.489 29.817 30.300 0.011 0.000 0.846 223 R HN 0.360 nan 8.270 nan 0.000 0.431 224 E N 0.234 120.468 120.200 0.058 0.000 2.130 224 E HA -0.234 4.116 4.350 0.001 0.000 0.196 224 E C 2.054 178.707 176.600 0.088 0.000 0.998 224 E CA 1.526 57.962 56.400 0.059 0.000 0.806 224 E CB -0.325 29.407 29.700 0.053 0.000 0.738 224 E HN 0.393 nan 8.360 nan 0.000 0.459 225 L N 0.742 122.041 121.223 0.126 0.000 2.027 225 L HA -0.174 4.166 4.340 0.001 0.000 0.206 225 L C 2.273 179.258 176.870 0.192 0.000 1.074 225 L CA 0.951 55.896 54.840 0.176 0.000 0.745 225 L CB -0.086 42.106 42.059 0.222 0.000 0.898 225 L HN 0.163 nan 8.230 nan 0.000 0.433 226 L N -0.608 120.691 121.223 0.126 0.000 2.013 226 L HA -0.287 4.054 4.340 0.001 0.000 0.212 226 L C 2.641 179.556 176.870 0.075 0.000 1.073 226 L CA 1.730 56.577 54.840 0.011 0.000 0.753 226 L CB -0.595 41.374 42.059 -0.150 0.000 0.890 226 L HN 0.258 nan 8.230 nan 0.000 0.432 227 S N -0.491 115.244 115.700 0.058 0.000 2.356 227 S HA -0.157 4.314 4.470 0.001 0.000 0.223 227 S C 2.148 176.789 174.600 0.069 0.000 1.032 227 S CA 1.175 59.404 58.200 0.048 0.000 1.005 227 S CB -0.328 62.890 63.200 0.029 0.000 0.867 227 S HN 0.514 nan 8.310 nan 0.000 0.449 228 A N 0.746 123.621 122.820 0.093 0.000 1.898 228 A HA -0.024 4.297 4.320 0.001 0.000 0.216 228 A C 1.910 179.542 177.584 0.081 0.000 1.181 228 A CA 1.235 53.319 52.037 0.077 0.000 0.620 228 A CB -0.844 18.209 19.000 0.088 0.000 0.819 228 A HN 0.481 nan 8.150 nan 0.000 0.442 229 F N 1.107 121.073 119.950 0.027 0.000 2.102 229 F HA -0.019 4.509 4.527 0.001 0.000 0.298 229 F C 2.396 178.201 175.800 0.008 0.000 1.105 229 F CA 1.432 59.448 58.000 0.028 0.000 1.239 229 F CB -0.697 38.333 39.000 0.050 0.000 0.991 229 F HN 0.251 nan 8.300 nan 0.000 0.474 230 G N -0.429 108.489 108.800 0.197 0.000 2.624 230 G HA2 -0.429 3.531 3.960 0.001 0.000 0.221 230 G HA3 -0.429 3.531 3.960 0.001 0.000 0.221 230 G C 1.569 176.452 174.900 -0.028 0.000 1.169 230 G CA 1.553 46.700 45.100 0.079 0.000 0.771 230 G HN 0.509 nan 8.290 nan 0.000 0.598 231 S N -0.564 115.109 115.700 -0.045 0.000 2.593 231 S HA 0.416 4.887 4.470 0.001 0.000 0.217 231 S C 1.673 176.211 174.600 -0.103 0.000 0.966 231 S CA 0.865 59.029 58.200 -0.059 0.000 0.914 231 S CB 0.261 63.441 63.200 -0.033 0.000 0.776 231 S HN 1.754 nan 8.310 nan 0.000 0.523 232 G N 1.417 110.105 108.800 -0.187 0.000 2.141 232 G HA2 -0.223 3.738 3.960 0.001 0.000 0.231 232 G HA3 -0.223 3.738 3.960 0.001 0.000 0.231 232 G C -0.231 174.559 174.900 -0.184 0.000 0.984 232 G CA 0.026 44.986 45.100 -0.233 0.000 0.660 232 G HN 0.556 nan 8.290 nan 0.000 0.525 233 D N 1.171 121.490 120.400 -0.136 0.000 2.564 233 D HA 0.395 5.036 4.640 0.001 0.000 0.226 233 D C 1.915 178.190 176.300 -0.041 0.000 1.149 233 D CA -0.817 53.143 54.000 -0.067 0.000 0.994 233 D CB -0.261 40.522 40.800 -0.028 0.000 1.029 233 D HN 0.096 nan 8.370 nan 0.000 0.517 234 I N 1.465 121.998 120.570 -0.062 0.000 2.315 234 I HA -0.136 4.035 4.170 0.001 0.000 0.248 234 I C 2.361 178.508 176.117 0.050 0.000 1.117 234 I CA 0.559 61.865 61.300 0.010 0.000 1.404 234 I CB -1.621 36.371 38.000 -0.013 0.000 1.071 234 I HN 0.297 nan 8.210 nan 0.000 0.419 235 A N 0.563 123.396 122.820 0.022 0.000 1.978 235 A HA -0.190 4.131 4.320 0.001 0.000 0.220 235 A C 2.455 180.062 177.584 0.038 0.000 1.170 235 A CA 2.431 54.484 52.037 0.027 0.000 0.636 235 A CB -1.006 18.001 19.000 0.013 0.000 0.810 235 A HN 0.439 nan 8.150 nan 0.000 0.448 236 T N -0.434 114.144 114.554 0.039 0.000 2.894 236 T HA 0.186 4.536 4.350 0.001 0.000 0.258 236 T C 2.272 177.017 174.700 0.075 0.000 1.043 236 T CA 1.059 63.188 62.100 0.047 0.000 1.141 236 T CB -0.313 68.577 68.868 0.037 0.000 0.873 236 T HN 0.563 nan 8.240 nan 0.000 0.449 237 A N 1.715 124.599 122.820 0.107 0.000 1.933 237 A HA -0.113 4.208 4.320 0.001 0.000 0.218 237 A C 2.269 179.933 177.584 0.133 0.000 1.175 237 A CA 1.756 53.891 52.037 0.164 0.000 0.628 237 A CB -0.523 18.653 19.000 0.293 0.000 0.814 237 A HN 0.359 nan 8.150 nan 0.000 0.444 238 R N -0.208 120.358 120.500 0.111 0.000 2.092 238 R HA -0.131 4.210 4.340 0.001 0.000 0.231 238 R C 2.290 178.625 176.300 0.059 0.000 1.119 238 R CA 1.866 58.016 56.100 0.083 0.000 0.970 238 R CB -0.194 30.147 30.300 0.068 0.000 0.864 238 R HN 0.614 nan 8.270 nan 0.000 0.440 239 K N 0.291 120.723 120.400 0.054 0.000 2.062 239 K HA -0.077 4.244 4.320 0.001 0.000 0.205 239 K C 1.895 178.521 176.600 0.042 0.000 1.051 239 K CA 1.305 57.616 56.287 0.041 0.000 0.941 239 K CB -0.043 32.478 32.500 0.035 0.000 0.719 239 K HN 0.149 nan 8.250 nan 0.000 0.440 240 I N 1.693 122.295 120.570 0.054 0.000 2.179 240 I HA -0.284 3.887 4.170 0.001 0.000 0.242 240 I C 2.292 178.437 176.117 0.047 0.000 1.088 240 I CA 1.523 62.856 61.300 0.055 0.000 1.357 240 I CB -0.513 37.532 38.000 0.074 0.000 1.051 240 I HN 0.336 nan 8.210 nan 0.000 0.409 241 N N 1.046 119.777 118.700 0.052 0.000 2.223 241 N HA -0.180 4.561 4.740 0.001 0.000 0.185 241 N C 1.756 177.276 175.510 0.017 0.000 1.016 241 N CA 1.240 54.307 53.050 0.028 0.000 0.863 241 N CB 0.050 38.555 38.487 0.030 0.000 0.983 241 N HN 0.135 nan 8.380 nan 0.000 0.429 242 I N 0.776 121.360 120.570 0.023 0.000 2.252 242 I HA -0.113 4.058 4.170 0.001 0.000 0.245 242 I C 2.288 178.415 176.117 0.017 0.000 1.102 242 I CA 1.032 62.343 61.300 0.017 0.000 1.385 242 I CB -1.724 36.287 38.000 0.019 0.000 1.064 242 I HN 0.198 nan 8.210 nan 0.000 0.414 243 A N 0.877 123.710 122.820 0.022 0.000 1.917 243 A HA -0.190 4.131 4.320 0.001 0.000 0.219 243 A C 2.238 179.834 177.584 0.019 0.000 1.182 243 A CA 2.472 54.522 52.037 0.021 0.000 0.633 243 A CB -0.987 18.029 19.000 0.026 0.000 0.819 243 A HN 0.385 nan 8.150 nan 0.000 0.448 244 V N -3.594 116.330 119.914 0.017 0.000 3.608 244 V HA 0.399 4.520 4.120 0.001 0.000 0.269 244 V C 2.211 178.308 176.094 0.005 0.000 1.245 244 V CA 0.873 63.181 62.300 0.013 0.000 1.138 244 V CB -0.993 30.837 31.823 0.012 0.000 0.841 244 V HN 0.510 nan 8.190 nan 0.000 0.451 245 A N 1.494 124.316 122.820 0.003 0.000 1.958 245 A HA -0.097 4.223 4.320 0.001 0.000 0.221 245 A C 0.626 178.212 177.584 0.003 0.000 1.178 245 A CA 2.392 54.428 52.037 -0.001 0.000 0.642 245 A CB -1.919 17.082 19.000 0.001 0.000 0.816 245 A HN 0.628 nan 8.150 nan 0.000 0.453 246 P HA -0.120 nan 4.420 nan 0.000 0.219 246 P C 1.297 178.603 177.300 0.008 0.000 1.146 246 P CA 0.790 63.895 63.100 0.008 0.000 0.808 246 P CB -0.134 31.571 31.700 0.009 0.000 0.779 247 L N -1.424 119.806 121.223 0.010 0.000 2.109 247 L HA -0.150 4.191 4.340 0.001 0.000 0.207 247 L C 2.709 179.585 176.870 0.011 0.000 1.086 247 L CA 1.210 56.058 54.840 0.013 0.000 0.760 247 L CB -1.166 40.905 42.059 0.020 0.000 0.910 247 L HN 0.143 nan 8.230 nan 0.000 0.437 248 C N 0.621 119.923 119.300 0.005 0.000 2.457 248 C HA -0.069 4.392 4.460 0.001 0.000 0.278 248 C C 2.687 177.680 174.990 0.006 0.000 1.309 248 C CA 0.743 59.762 59.018 0.002 0.000 1.735 248 C CB -0.901 26.834 27.740 -0.008 0.000 1.992 248 C HN 0.544 nan 8.230 nan 0.000 0.493 249 N N 1.739 120.441 118.700 0.005 0.000 2.120 249 N HA -0.067 4.674 4.740 0.001 0.000 0.188 249 N C 2.002 177.516 175.510 0.006 0.000 1.024 249 N CA 1.871 54.924 53.050 0.006 0.000 0.852 249 N CB -0.814 37.676 38.487 0.005 0.000 1.003 249 N HN 0.659 nan 8.380 nan 0.000 0.424 250 A N 1.240 124.064 122.820 0.007 0.000 1.940 250 A HA -0.112 4.209 4.320 0.001 0.000 0.219 250 A C 2.243 179.831 177.584 0.006 0.000 1.176 250 A CA 1.283 53.323 52.037 0.006 0.000 0.631 250 A CB -0.559 18.444 19.000 0.006 0.000 0.814 250 A HN 0.264 nan 8.150 nan 0.000 0.446 251 M N -0.352 119.253 119.600 0.009 0.000 2.213 251 M HA -0.136 4.345 4.480 0.001 0.000 0.263 251 M C 2.096 178.403 176.300 0.012 0.000 1.062 251 M CA 1.776 57.083 55.300 0.012 0.000 1.105 251 M CB -0.126 32.485 32.600 0.019 0.000 1.385 251 M HN 0.431 nan 8.290 nan 0.000 0.417 252 S N 0.224 115.931 115.700 0.011 0.000 2.383 252 S HA -0.084 4.387 4.470 0.001 0.000 0.227 252 S C 1.698 176.303 174.600 0.008 0.000 1.026 252 S CA 0.982 59.189 58.200 0.011 0.000 0.981 252 S CB -0.262 62.944 63.200 0.010 0.000 0.818 252 S HN 0.536 nan 8.310 nan 0.000 0.472 253 R N 0.459 120.963 120.500 0.006 0.000 2.073 253 R HA 0.126 4.467 4.340 0.001 0.000 0.229 253 R C 1.830 178.131 176.300 0.002 0.000 1.120 253 R CA 0.970 57.072 56.100 0.004 0.000 0.967 253 R CB -0.243 30.059 30.300 0.003 0.000 0.862 253 R HN 0.363 nan 8.270 nan 0.000 0.436 254 L N -1.063 120.161 121.223 0.002 0.000 2.537 254 L HA 0.287 4.628 4.340 0.001 0.000 0.224 254 L C 0.743 177.612 176.870 -0.002 0.000 1.065 254 L CA 0.187 55.026 54.840 -0.002 0.000 0.860 254 L CB 0.165 42.221 42.059 -0.005 0.000 1.086 254 L HN 0.330 nan 8.230 nan 0.000 0.482 255 G N -0.303 108.499 108.800 0.003 0.000 2.716 255 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 255 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 255 G C 0.629 175.530 174.900 0.002 0.000 1.337 255 G CA -0.409 44.694 45.100 0.005 0.000 0.829 255 G HN 0.251 nan 8.290 nan 0.000 0.599 256 G N -0.708 108.099 108.800 0.012 0.000 2.422 256 G HA2 0.070 4.031 3.960 0.001 0.000 0.218 256 G HA3 0.070 4.031 3.960 0.001 0.000 0.218 256 G C 1.900 176.786 174.900 -0.023 0.000 1.146 256 G CA 2.298 47.407 45.100 0.014 0.000 0.769 256 G HN 1.353 nan 8.290 nan 0.000 0.547 257 V N 0.658 120.558 119.914 -0.023 0.000 2.283 257 V HA -0.144 3.976 4.120 0.001 0.000 0.243 257 V C 3.136 179.195 176.094 -0.059 0.000 1.039 257 V CA 2.325 64.598 62.300 -0.045 0.000 1.016 257 V CB -0.853 30.959 31.823 -0.017 0.000 0.650 257 V HN 0.363 nan 8.190 nan 0.000 0.449 258 T N 0.438 114.971 114.554 -0.034 0.000 2.746 258 T HA -0.166 4.184 4.350 0.001 0.000 0.267 258 T C 1.890 176.564 174.700 -0.044 0.000 1.039 258 T CA 1.911 63.992 62.100 -0.031 0.000 1.142 258 T CB -0.283 68.575 68.868 -0.017 0.000 0.866 258 T HN 0.382 nan 8.240 nan 0.000 0.444 259 L N 0.658 121.855 121.223 -0.042 0.000 2.027 259 L HA -0.078 4.263 4.340 0.001 0.000 0.206 259 L C 2.471 179.294 176.870 -0.077 0.000 1.074 259 L CA 1.490 56.306 54.840 -0.040 0.000 0.745 259 L CB -0.384 41.664 42.059 -0.018 0.000 0.898 259 L HN 0.108 nan 8.230 nan 0.000 0.433 260 S N -0.249 115.366 115.700 -0.142 0.000 2.368 260 S HA -0.134 4.337 4.470 0.001 0.000 0.224 260 S C 1.885 176.332 174.600 -0.255 0.000 1.029 260 S CA 1.326 59.346 58.200 -0.300 0.000 0.988 260 S CB -0.191 62.609 63.200 -0.666 0.000 0.838 260 S HN 0.426 nan 8.310 nan 0.000 0.462 261 K N 1.347 121.635 120.400 -0.186 0.000 2.103 261 K HA 0.117 4.438 4.320 0.001 0.000 0.204 261 K C 2.412 178.962 176.600 -0.083 0.000 1.052 261 K CA 1.015 57.222 56.287 -0.134 0.000 0.945 261 K CB -0.273 32.167 32.500 -0.100 0.000 0.722 261 K HN 0.315 nan 8.250 nan 0.000 0.443 262 A N 1.269 124.051 122.820 -0.064 0.000 1.930 262 A HA -0.061 4.260 4.320 0.001 0.000 0.217 262 A C 2.358 179.920 177.584 -0.037 0.000 1.175 262 A CA 1.854 53.867 52.037 -0.040 0.000 0.627 262 A CB -0.890 18.093 19.000 -0.028 0.000 0.815 262 A HN 0.408 nan 8.150 nan 0.000 0.443 263 G N -0.508 108.267 108.800 -0.042 0.000 2.396 263 G HA2 -0.019 3.941 3.960 0.001 0.000 0.214 263 G HA3 -0.019 3.941 3.960 0.001 0.000 0.214 263 G C 1.545 176.432 174.900 -0.021 0.000 1.166 263 G CA 0.750 45.837 45.100 -0.022 0.000 0.793 263 G HN 0.390 nan 8.290 nan 0.000 0.533 264 L N -0.058 121.141 121.223 -0.040 0.000 2.042 264 L HA -0.063 4.278 4.340 0.001 0.000 0.210 264 L C 2.926 179.767 176.870 -0.048 0.000 1.076 264 L CA 1.394 56.210 54.840 -0.039 0.000 0.749 264 L CB -0.315 41.711 42.059 -0.055 0.000 0.893 264 L HN 0.193 nan 8.230 nan 0.000 0.432 265 R N 0.474 120.946 120.500 -0.046 0.000 2.083 265 R HA -0.203 4.137 4.340 0.001 0.000 0.237 265 R C 2.339 178.621 176.300 -0.029 0.000 1.137 265 R CA 1.612 57.690 56.100 -0.037 0.000 0.951 265 R CB -0.346 29.936 30.300 -0.031 0.000 0.851 265 R HN 0.278 nan 8.270 nan 0.000 0.434 266 L N 0.550 121.760 121.223 -0.023 0.000 2.127 266 L HA -0.202 4.139 4.340 0.001 0.000 0.211 266 L C 2.274 179.135 176.870 -0.015 0.000 1.089 266 L CA 1.423 56.255 54.840 -0.015 0.000 0.757 266 L CB -0.250 41.804 42.059 -0.008 0.000 0.899 266 L HN 0.359 nan 8.230 nan 0.000 0.434 267 Q N -0.543 119.245 119.800 -0.020 0.000 2.444 267 Q HA 0.043 4.384 4.340 0.001 0.000 0.206 267 Q C 1.356 177.329 176.000 -0.046 0.000 0.948 267 Q CA 0.564 56.353 55.803 -0.023 0.000 0.946 267 Q CB 0.365 29.093 28.738 -0.016 0.000 1.027 267 Q HN 0.616 nan 8.270 nan 0.000 0.513 268 G N 1.265 110.038 108.800 -0.046 0.000 2.157 268 G HA2 -0.247 3.714 3.960 0.001 0.000 0.239 268 G HA3 -0.247 3.714 3.960 0.001 0.000 0.239 268 G C 0.086 174.942 174.900 -0.074 0.000 0.982 268 G CA -0.223 44.846 45.100 -0.051 0.000 0.650 268 G HN 0.324 nan 8.290 nan 0.000 0.527 269 I N 1.822 122.336 120.570 -0.093 0.000 2.442 269 I HA 0.260 4.431 4.170 0.001 0.000 0.279 269 I C -0.179 175.896 176.117 -0.070 0.000 1.081 269 I CA -0.779 60.458 61.300 -0.105 0.000 1.197 269 I CB 1.114 39.007 38.000 -0.179 0.000 1.394 269 I HN 0.024 nan 8.210 nan 0.000 0.488 270 D N 5.269 125.639 120.400 -0.051 0.000 2.383 270 D HA 0.106 4.747 4.640 0.001 0.000 0.252 270 D C 0.653 176.928 176.300 -0.041 0.000 1.166 270 D CA 0.211 54.188 54.000 -0.039 0.000 0.879 270 D CB 1.855 42.640 40.800 -0.025 0.000 1.164 270 D HN 0.381 nan 8.370 nan 0.000 0.462 271 V N 1.159 121.044 119.914 -0.049 0.000 3.166 271 V HA 0.498 4.618 4.120 0.001 0.000 0.332 271 V C 0.828 176.888 176.094 -0.056 0.000 1.434 271 V CA 0.456 62.716 62.300 -0.066 0.000 1.121 271 V CB -0.114 31.651 31.823 -0.098 0.000 1.062 271 V HN 0.786 nan 8.190 nan 0.000 0.489 272 G N 1.148 109.940 108.800 -0.014 0.000 2.645 272 G HA2 -0.156 3.804 3.960 0.001 0.000 0.239 272 G HA3 -0.156 3.804 3.960 0.001 0.000 0.239 272 G C -0.827 174.093 174.900 0.033 0.000 1.331 272 G CA 0.347 45.467 45.100 0.032 0.000 0.890 272 G HN 0.586 nan 8.290 nan 0.000 0.572 273 D N 1.065 121.521 120.400 0.092 0.000 2.392 273 D HA 0.683 5.324 4.640 0.001 0.000 0.246 273 D C -2.137 174.272 176.300 0.182 0.000 1.013 273 D CA -1.003 53.049 54.000 0.088 0.000 0.993 273 D CB 1.278 42.115 40.800 0.062 0.000 1.219 273 D HN 0.271 nan 8.370 nan 0.000 0.538 274 P HA 0.248 nan 4.420 nan 0.000 0.274 274 P C -0.416 176.978 177.300 0.156 0.000 1.246 274 P CA -0.298 62.911 63.100 0.182 0.000 0.795 274 P CB 0.731 32.480 31.700 0.080 0.000 1.006 275 R N 0.939 121.529 120.500 0.151 0.000 2.410 275 R HA 0.363 4.704 4.340 0.001 0.000 0.288 275 R C 0.030 176.327 176.300 -0.006 0.000 1.051 275 R CA -0.896 55.194 56.100 -0.017 0.000 1.021 275 R CB 0.223 30.440 30.300 -0.139 0.000 1.032 275 R HN 0.460 nan 8.270 nan 0.000 0.481 276 L N 4.659 125.863 121.223 -0.031 0.000 2.543 276 L HA 0.002 4.343 4.340 0.001 0.000 0.285 276 L C -0.887 175.963 176.870 -0.032 0.000 1.236 276 L CA -0.742 54.081 54.840 -0.027 0.000 0.871 276 L CB 0.385 42.425 42.059 -0.032 0.000 1.121 276 L HN 0.524 nan 8.230 nan 0.000 0.501 277 P HA -0.002 nan 4.420 nan 0.000 0.249 277 P C -0.126 177.163 177.300 -0.017 0.000 1.229 277 P CA 0.200 63.284 63.100 -0.026 0.000 0.788 277 P CB 0.420 32.100 31.700 -0.034 0.000 1.072 278 Q N 0.910 120.705 119.800 -0.009 0.000 2.368 278 Q HA 0.340 4.681 4.340 0.001 0.000 0.237 278 Q C 0.366 176.370 176.000 0.007 0.000 0.987 278 Q CA -0.214 55.590 55.803 0.001 0.000 0.896 278 Q CB 1.579 30.326 28.738 0.015 0.000 1.241 278 Q HN 0.027 nan 8.270 nan 0.000 0.485 279 V N -2.784 117.133 119.914 0.005 0.000 2.925 279 V HA 0.869 4.990 4.120 0.001 0.000 0.311 279 V C -0.408 175.689 176.094 0.006 0.000 1.104 279 V CA -1.397 60.906 62.300 0.005 0.000 0.954 279 V CB 1.542 33.364 31.823 -0.001 0.000 1.022 279 V HN 0.840 nan 8.190 nan 0.000 0.427 280 A N 2.385 125.210 122.820 0.007 0.000 2.445 280 A HA 0.747 5.068 4.320 0.001 0.000 0.242 280 A C 0.927 178.509 177.584 -0.002 0.000 1.075 280 A CA 0.248 52.287 52.037 0.003 0.000 0.777 280 A CB 0.086 19.090 19.000 0.007 0.000 1.013 280 A HN 2.387 nan 8.150 nan 0.000 0.493 281 A N 2.285 125.101 122.820 -0.007 0.000 2.565 281 A HA 0.445 4.766 4.320 0.001 0.000 0.237 281 A C 1.111 178.692 177.584 -0.005 0.000 1.053 281 A CA 0.628 52.661 52.037 -0.007 0.000 0.755 281 A CB -0.680 18.314 19.000 -0.010 0.000 0.980 281 A HN 1.704 nan 8.150 nan 0.000 0.506 282 T N 1.158 115.710 114.554 -0.004 0.000 2.813 282 T HA 0.324 4.675 4.350 0.001 0.000 0.297 282 T C -1.671 173.028 174.700 -0.003 0.000 1.036 282 T CA -0.899 61.199 62.100 -0.003 0.000 1.044 282 T CB 0.368 69.235 68.868 -0.002 0.000 0.993 282 T HN 0.375 nan 8.240 nan 0.000 0.535 283 P HA -0.140 nan 4.420 nan 0.000 0.216 283 P C 1.500 178.798 177.300 -0.002 0.000 1.157 283 P CA 1.296 64.395 63.100 -0.002 0.000 0.880 283 P CB 0.074 31.773 31.700 -0.002 0.000 0.791 284 E N -0.644 119.555 120.200 -0.002 0.000 2.051 284 E HA -0.244 4.107 4.350 0.001 0.000 0.192 284 E C 2.172 178.771 176.600 -0.001 0.000 0.991 284 E CA 1.200 57.599 56.400 -0.001 0.000 0.799 284 E CB -0.264 29.435 29.700 -0.001 0.000 0.748 284 E HN 0.307 nan 8.360 nan 0.000 0.449 285 Q N -0.001 119.798 119.800 -0.002 0.000 2.096 285 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 285 Q C 2.297 178.296 176.000 -0.003 0.000 0.982 285 Q CA 1.439 57.240 55.803 -0.002 0.000 0.850 285 Q CB -0.126 28.610 28.738 -0.003 0.000 0.901 285 Q HN 0.384 nan 8.270 nan 0.000 0.422 286 I N 1.032 121.599 120.570 -0.004 0.000 2.226 286 I HA -0.282 3.889 4.170 0.001 0.000 0.245 286 I C 1.632 177.747 176.117 -0.003 0.000 1.100 286 I CA 1.037 62.334 61.300 -0.005 0.000 1.374 286 I CB -0.258 37.739 38.000 -0.006 0.000 1.057 286 I HN 0.153 nan 8.210 nan 0.000 0.413 287 D N 1.092 121.491 120.400 -0.002 0.000 2.117 287 D HA -0.161 4.480 4.640 0.001 0.000 0.197 287 D C 2.269 178.569 176.300 0.001 0.000 0.987 287 D CA 1.660 55.660 54.000 -0.000 0.000 0.829 287 D CB -0.229 40.571 40.800 -0.000 0.000 0.961 287 D HN 0.365 nan 8.370 nan 0.000 0.460 288 A N 0.710 123.531 122.820 0.000 0.000 1.930 288 A HA -0.115 4.206 4.320 0.001 0.000 0.217 288 A C 2.147 179.732 177.584 0.002 0.000 1.175 288 A CA 0.947 52.985 52.037 0.001 0.000 0.627 288 A CB -0.599 18.401 19.000 0.001 0.000 0.815 288 A HN 0.244 nan 8.150 nan 0.000 0.443 289 L N -0.109 121.114 121.223 0.001 0.000 2.005 289 L HA -0.006 4.334 4.340 0.001 0.000 0.207 289 L C 2.617 179.489 176.870 0.003 0.000 1.072 289 L CA 2.335 57.176 54.840 0.001 0.000 0.744 289 L CB -0.997 41.060 42.059 -0.002 0.000 0.895 289 L HN 0.310 nan 8.230 nan 0.000 0.433 290 A N -0.145 122.676 122.820 0.002 0.000 1.917 290 A HA -0.205 4.116 4.320 0.001 0.000 0.219 290 A C 2.478 180.065 177.584 0.005 0.000 1.182 290 A CA 2.262 54.301 52.037 0.004 0.000 0.633 290 A CB -1.342 17.659 19.000 0.002 0.000 0.819 290 A HN 0.667 nan 8.150 nan 0.000 0.448 291 A N -0.141 122.682 122.820 0.005 0.000 1.883 291 A HA -0.211 4.110 4.320 0.001 0.000 0.217 291 A C 1.809 179.397 177.584 0.007 0.000 1.186 291 A CA 1.916 53.956 52.037 0.006 0.000 0.624 291 A CB -0.607 18.396 19.000 0.005 0.000 0.822 291 A HN 0.482 nan 8.150 nan 0.000 0.444 292 D N -0.466 119.939 120.400 0.007 0.000 2.144 292 D HA -0.119 4.522 4.640 0.001 0.000 0.199 292 D C 2.026 178.333 176.300 0.012 0.000 0.984 292 D CA 1.337 55.342 54.000 0.009 0.000 0.834 292 D CB -0.313 40.492 40.800 0.008 0.000 0.955 292 D HN 0.513 nan 8.370 nan 0.000 0.465 293 M N 0.003 119.611 119.600 0.013 0.000 2.200 293 M HA -0.058 4.423 4.480 0.001 0.000 0.265 293 M C 2.231 178.541 176.300 0.017 0.000 1.066 293 M CA 1.066 56.376 55.300 0.017 0.000 1.127 293 M CB -0.031 32.578 32.600 0.016 0.000 1.379 293 M HN -0.099 nan 8.290 nan 0.000 0.420 294 R N 0.366 120.874 120.500 0.013 0.000 2.081 294 R HA -0.061 4.280 4.340 0.001 0.000 0.235 294 R C 2.351 178.659 176.300 0.013 0.000 1.131 294 R CA 1.509 57.617 56.100 0.013 0.000 0.960 294 R CB -0.572 29.734 30.300 0.010 0.000 0.856 294 R HN 0.355 nan 8.270 nan 0.000 0.436 295 A N 1.171 123.998 122.820 0.012 0.000 2.019 295 A HA -0.044 4.277 4.320 0.001 0.000 0.219 295 A C 2.119 179.712 177.584 0.015 0.000 1.164 295 A CA 1.566 53.610 52.037 0.012 0.000 0.644 295 A CB -0.323 18.683 19.000 0.011 0.000 0.805 295 A HN 0.381 nan 8.150 nan 0.000 0.449 296 A N -1.034 121.796 122.820 0.017 0.000 2.278 296 A HA 0.401 4.721 4.320 0.001 0.000 0.212 296 A C 1.066 178.663 177.584 0.023 0.000 1.213 296 A CA 0.835 52.884 52.037 0.020 0.000 0.840 296 A CB -0.721 18.292 19.000 0.022 0.000 0.866 296 A HN 0.989 nan 8.150 nan 0.000 0.489 297 S N -1.678 114.035 115.700 0.021 0.000 3.614 297 S HA -0.186 4.285 4.470 0.001 0.000 0.360 297 S C 0.691 175.308 174.600 0.027 0.000 1.023 297 S CA 0.929 59.142 58.200 0.022 0.000 1.114 297 S CB -2.521 60.692 63.200 0.022 0.000 0.907 297 S HN 1.728 nan 8.310 nan 0.000 0.470 298 V N -3.249 116.683 119.914 0.029 0.000 3.346 298 V HA 0.772 4.893 4.120 0.001 0.000 0.309 298 V C -0.102 176.012 176.094 0.034 0.000 1.457 298 V CA -0.117 62.206 62.300 0.037 0.000 1.069 298 V CB 0.906 32.756 31.823 0.046 0.000 0.944 298 V HN 0.412 nan 8.190 nan 0.000 0.449 299 L N 0.796 122.034 121.223 0.025 0.000 2.472 299 L HA 0.676 5.017 4.340 0.001 0.000 0.260 299 L C -0.212 176.668 176.870 0.016 0.000 0.963 299 L CA -0.477 54.374 54.840 0.019 0.000 0.829 299 L CB 2.299 44.367 42.059 0.015 0.000 1.348 299 L HN 0.111 nan 8.230 nan 0.000 0.408 300 R N 0.000 120.508 120.500 0.013 0.000 2.786 300 R HA 0.000 4.341 4.340 0.001 0.000 0.208 300 R CA 0.000 56.106 56.100 0.011 0.000 0.921 300 R CB 0.000 30.306 30.300 0.010 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535