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 2c7d_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 A N 2.286 125.109 122.820 0.004 0.000 2.302 3 A HA 0.747 5.068 4.320 0.003 0.000 0.285 3 A C 0.057 177.648 177.584 0.012 0.000 1.105 3 A CA -0.344 51.699 52.037 0.010 0.000 0.816 3 A CB 0.421 19.430 19.000 0.016 0.000 1.067 3 A HN 0.626 nan 8.150 nan 0.000 0.489 4 K N 1.036 121.448 120.400 0.019 0.000 2.118 4 K HA 0.358 4.680 4.320 0.003 0.000 0.254 4 K C -0.943 175.694 176.600 0.061 0.000 0.961 4 K CA -0.569 55.733 56.287 0.026 0.000 0.876 4 K CB 1.610 34.121 32.500 0.017 0.000 1.077 4 K HN 0.796 nan 8.250 nan 0.000 0.440 5 D N 0.892 121.354 120.400 0.103 0.000 2.277 5 D HA 0.444 5.085 4.640 0.003 0.000 0.250 5 D C -1.095 175.358 176.300 0.255 0.000 1.032 5 D CA -0.525 53.594 54.000 0.198 0.000 0.947 5 D CB 1.279 42.279 40.800 0.334 0.000 1.159 5 D HN 0.228 nan 8.370 nan 0.000 0.460 6 V N -1.026 119.021 119.914 0.221 0.000 2.851 6 V HA 0.704 4.826 4.120 0.003 0.000 0.307 6 V C -1.095 174.988 176.094 -0.017 0.000 1.129 6 V CA -0.851 61.518 62.300 0.114 0.000 0.932 6 V CB 1.814 33.629 31.823 -0.014 0.000 1.024 6 V HN 0.508 nan 8.190 nan 0.000 0.426 7 K N 3.522 123.849 120.400 -0.121 0.000 2.502 7 K HA 0.733 5.054 4.320 0.003 0.000 0.257 7 K C -1.858 174.582 176.600 -0.266 0.000 0.938 7 K CA -0.421 55.747 56.287 -0.199 0.000 0.819 7 K CB 2.868 35.098 32.500 -0.451 0.000 1.333 7 K HN 0.619 nan 8.250 nan 0.000 0.434 8 F N 0.111 120.049 119.950 -0.020 0.000 2.523 8 F HA 0.433 4.961 4.527 0.002 0.000 0.329 8 F C 1.471 177.270 175.800 -0.003 0.000 1.061 8 F CA 0.520 58.522 58.000 0.003 0.000 0.967 8 F CB 1.672 40.671 39.000 -0.002 0.000 1.218 8 F HN 0.845 nan 8.300 nan 0.000 0.480 9 G N 1.952 110.878 108.800 0.211 0.000 2.698 9 G HA2 -0.544 3.418 3.960 0.003 0.000 0.337 9 G HA3 -0.544 3.418 3.960 0.003 0.000 0.337 9 G C 1.214 176.161 174.900 0.079 0.000 1.196 9 G CA 1.427 46.606 45.100 0.132 0.000 0.965 9 G HN 0.830 nan 8.290 nan 0.000 0.550 10 N N 1.169 119.906 118.700 0.062 0.000 2.000 10 N HA -0.078 4.664 4.740 0.003 0.000 0.198 10 N C 1.850 177.376 175.510 0.025 0.000 1.057 10 N CA 2.804 55.876 53.050 0.036 0.000 0.858 10 N CB -0.568 37.934 38.487 0.024 0.000 1.057 10 N HN 0.624 nan 8.380 nan 0.000 0.423 11 D N -0.455 119.953 120.400 0.013 0.000 2.178 11 D HA -0.027 4.614 4.640 0.003 0.000 0.201 11 D C 1.837 178.114 176.300 -0.037 0.000 0.980 11 D CA 1.236 55.218 54.000 -0.029 0.000 0.842 11 D CB -0.289 40.473 40.800 -0.064 0.000 0.948 11 D HN 0.493 nan 8.370 nan 0.000 0.472 12 A N 1.068 123.888 122.820 -0.000 0.000 1.834 12 A HA -0.204 4.117 4.320 0.003 0.000 0.216 12 A C 2.111 179.734 177.584 0.065 0.000 1.203 12 A CA 1.425 53.493 52.037 0.051 0.000 0.621 12 A CB -0.552 18.480 19.000 0.053 0.000 0.841 12 A HN 0.072 nan 8.150 nan 0.000 0.446 13 R N -0.789 119.741 120.500 0.051 0.000 2.120 13 R HA -0.077 4.264 4.340 0.003 0.000 0.234 13 R C 2.046 178.369 176.300 0.040 0.000 1.123 13 R CA 1.311 57.439 56.100 0.045 0.000 0.975 13 R CB -0.580 29.744 30.300 0.040 0.000 0.866 13 R HN 0.406 nan 8.270 nan 0.000 0.446 14 V N 1.443 121.376 119.914 0.032 0.000 2.261 14 V HA -0.263 3.859 4.120 0.003 0.000 0.246 14 V C 2.307 178.423 176.094 0.036 0.000 1.047 14 V CA 1.676 63.992 62.300 0.026 0.000 1.015 14 V CB -0.337 31.494 31.823 0.014 0.000 0.642 14 V HN 0.231 nan 8.190 nan 0.000 0.446 15 K N -0.613 119.816 120.400 0.047 0.000 2.057 15 K HA -0.136 4.186 4.320 0.003 0.000 0.207 15 K C 2.126 178.779 176.600 0.089 0.000 1.049 15 K CA 1.675 58.009 56.287 0.079 0.000 0.931 15 K CB -0.516 32.058 32.500 0.124 0.000 0.714 15 K HN 0.448 nan 8.250 nan 0.000 0.440 16 M N 0.684 120.337 119.600 0.088 0.000 2.082 16 M HA -0.229 4.252 4.480 0.003 0.000 0.258 16 M C 2.137 178.464 176.300 0.045 0.000 1.069 16 M CA 1.470 56.809 55.300 0.065 0.000 1.102 16 M CB -0.154 32.482 32.600 0.060 0.000 1.336 16 M HN 0.070 nan 8.290 nan 0.000 0.404 17 L N 0.621 121.868 121.223 0.040 0.000 2.017 17 L HA -0.198 4.144 4.340 0.003 0.000 0.208 17 L C 2.366 179.254 176.870 0.030 0.000 1.073 17 L CA 1.890 56.748 54.840 0.031 0.000 0.745 17 L CB -0.701 41.375 42.059 0.028 0.000 0.894 17 L HN 0.269 nan 8.230 nan 0.000 0.432 18 R N -0.599 119.921 120.500 0.033 0.000 2.091 18 R HA -0.136 4.206 4.340 0.003 0.000 0.238 18 R C 2.195 178.514 176.300 0.030 0.000 1.136 18 R CA 1.268 57.387 56.100 0.031 0.000 0.959 18 R CB -1.122 29.198 30.300 0.034 0.000 0.856 18 R HN 0.591 nan 8.270 nan 0.000 0.437 19 G N 0.730 109.551 108.800 0.035 0.000 2.446 19 G HA2 -0.228 3.734 3.960 0.003 0.000 0.217 19 G HA3 -0.228 3.734 3.960 0.003 0.000 0.217 19 G C 1.518 176.431 174.900 0.021 0.000 1.168 19 G CA 0.780 45.897 45.100 0.028 0.000 0.771 19 G HN 0.132 nan 8.290 nan 0.000 0.551 20 V N 1.330 121.257 119.914 0.022 0.000 2.287 20 V HA -0.271 3.850 4.120 0.003 0.000 0.248 20 V C 2.592 178.697 176.094 0.019 0.000 1.053 20 V CA 2.367 64.678 62.300 0.019 0.000 1.027 20 V CB -0.782 31.053 31.823 0.021 0.000 0.646 20 V HN 0.433 nan 8.190 nan 0.000 0.447 21 N N -0.329 118.383 118.700 0.020 0.000 2.084 21 N HA -0.154 4.587 4.740 0.003 0.000 0.190 21 N C 1.720 177.240 175.510 0.017 0.000 1.030 21 N CA 1.431 54.492 53.050 0.018 0.000 0.849 21 N CB -0.302 38.196 38.487 0.018 0.000 1.012 21 N HN 0.263 nan 8.380 nan 0.000 0.423 22 V N 1.465 121.389 119.914 0.017 0.000 2.380 22 V HA -0.197 3.924 4.120 0.003 0.000 0.251 22 V C 2.095 178.196 176.094 0.013 0.000 1.063 22 V CA 1.246 63.555 62.300 0.015 0.000 1.055 22 V CB -0.485 31.348 31.823 0.017 0.000 0.657 22 V HN 0.402 nan 8.190 nan 0.000 0.455 23 L N 0.259 121.489 121.223 0.013 0.000 2.022 23 L HA 0.004 4.346 4.340 0.003 0.000 0.204 23 L C 2.510 179.388 176.870 0.013 0.000 1.076 23 L CA 2.606 57.452 54.840 0.011 0.000 0.749 23 L CB -1.296 40.768 42.059 0.009 0.000 0.903 23 L HN 0.311 nan 8.230 nan 0.000 0.439 24 A N -0.377 122.451 122.820 0.014 0.000 1.969 24 A HA -0.189 4.132 4.320 0.003 0.000 0.218 24 A C 1.769 179.362 177.584 0.016 0.000 1.169 24 A CA 1.621 53.668 52.037 0.016 0.000 0.635 24 A CB -0.533 18.477 19.000 0.018 0.000 0.810 24 A HN 0.551 nan 8.150 nan 0.000 0.445 25 D N 0.090 120.499 120.400 0.015 0.000 2.224 25 D HA 0.058 4.700 4.640 0.003 0.000 0.205 25 D C 2.119 178.426 176.300 0.012 0.000 0.965 25 D CA 1.218 55.226 54.000 0.014 0.000 0.852 25 D CB -0.295 40.513 40.800 0.014 0.000 0.947 25 D HN 0.429 nan 8.370 nan 0.000 0.494 26 A N 0.586 123.413 122.820 0.012 0.000 1.854 26 A HA -0.104 4.218 4.320 0.003 0.000 0.214 26 A C 2.440 180.031 177.584 0.011 0.000 1.192 26 A CA 0.950 52.993 52.037 0.010 0.000 0.611 26 A CB -0.847 18.159 19.000 0.010 0.000 0.832 26 A HN 0.112 nan 8.150 nan 0.000 0.442 27 V N 0.347 120.268 119.914 0.012 0.000 2.453 27 V HA -0.314 3.807 4.120 0.003 0.000 0.252 27 V C 2.413 178.516 176.094 0.014 0.000 1.068 27 V CA 2.441 64.749 62.300 0.014 0.000 1.070 27 V CB -0.735 31.097 31.823 0.015 0.000 0.664 27 V HN 0.552 nan 8.190 nan 0.000 0.461 28 K N 0.060 120.469 120.400 0.015 0.000 2.209 28 K HA -0.097 4.225 4.320 0.003 0.000 0.204 28 K C 1.709 178.317 176.600 0.013 0.000 1.048 28 K CA 1.421 57.717 56.287 0.015 0.000 0.940 28 K CB -0.219 32.291 32.500 0.015 0.000 0.729 28 K HN 0.605 nan 8.250 nan 0.000 0.451 29 V N -0.880 119.040 119.914 0.011 0.000 3.623 29 V HA -0.009 4.113 4.120 0.003 0.000 0.274 29 V C 1.150 177.248 176.094 0.007 0.000 1.244 29 V CA 1.449 63.754 62.300 0.009 0.000 1.182 29 V CB -0.835 30.992 31.823 0.007 0.000 0.925 29 V HN 0.292 nan 8.190 nan 0.000 0.462 30 T N -3.117 111.442 114.554 0.008 0.000 3.040 30 T HA 0.397 4.749 4.350 0.003 0.000 0.266 30 T C 0.158 174.862 174.700 0.005 0.000 1.005 30 T CA -0.154 61.949 62.100 0.006 0.000 0.906 30 T CB 0.291 69.163 68.868 0.007 0.000 1.082 30 T HN 0.320 nan 8.240 nan 0.000 0.531 31 L N 2.617 123.845 121.223 0.007 0.000 2.292 31 L HA 0.685 5.026 4.340 0.003 0.000 0.284 31 L C 0.686 177.558 176.870 0.004 0.000 1.065 31 L CA 1.349 56.194 54.840 0.008 0.000 0.806 31 L CB 0.176 42.243 42.059 0.013 0.000 1.175 31 L HN 0.663 nan 8.230 nan 0.000 0.431 32 G N 4.770 113.570 108.800 -0.001 0.000 2.685 32 G HA2 -0.155 3.807 3.960 0.003 0.000 0.387 32 G HA3 -0.155 3.807 3.960 0.003 0.000 0.387 32 G C -2.307 172.584 174.900 -0.016 0.000 1.324 32 G CA -0.253 44.842 45.100 -0.009 0.000 0.878 32 G HN 0.530 nan 8.290 nan 0.000 0.527 33 P HA 0.053 nan 4.420 nan 0.000 0.222 33 P C 1.063 178.347 177.300 -0.026 0.000 1.153 33 P CA 1.231 64.312 63.100 -0.031 0.000 0.798 33 P CB 0.071 31.742 31.700 -0.049 0.000 0.796 34 K N 0.185 120.572 120.400 -0.022 0.000 2.437 34 K HA 0.218 4.540 4.320 0.003 0.000 0.198 34 K C 1.144 177.740 176.600 -0.006 0.000 1.024 34 K CA -0.246 56.033 56.287 -0.013 0.000 1.148 34 K CB 0.064 32.559 32.500 -0.008 0.000 0.860 34 K HN 0.084 nan 8.250 nan 0.000 0.515 35 G N 1.264 110.060 108.800 -0.006 0.000 2.415 35 G HA2 0.186 4.148 3.960 0.003 0.000 0.269 35 G HA3 0.186 4.148 3.960 0.003 0.000 0.269 35 G C -0.138 174.761 174.900 -0.003 0.000 1.209 35 G CA -0.470 44.629 45.100 -0.002 0.000 0.835 35 G HN 0.163 nan 8.290 nan 0.000 0.534 36 R N 0.913 121.413 120.500 -0.000 0.000 2.751 36 R HA 0.465 4.807 4.340 0.003 0.000 0.217 36 R C -0.672 175.628 176.300 -0.001 0.000 1.436 36 R CA -0.908 55.191 56.100 -0.001 0.000 1.006 36 R CB 0.572 30.872 30.300 0.000 0.000 2.065 36 R HN 0.468 nan 8.270 nan 0.000 0.525 37 N N -0.865 117.835 118.700 -0.001 0.000 2.312 37 N HA 0.443 5.184 4.740 0.003 0.000 0.296 37 N C -1.477 174.033 175.510 -0.001 0.000 1.193 37 N CA -0.668 52.381 53.050 -0.001 0.000 0.773 37 N CB 2.189 40.674 38.487 -0.004 0.000 1.435 37 N HN 0.134 nan 8.380 nan 0.000 0.484 38 V N 0.639 120.553 119.914 -0.000 0.000 2.628 38 V HA 0.564 4.686 4.120 0.003 0.000 0.306 38 V C -0.402 175.690 176.094 -0.004 0.000 1.045 38 V CA -0.775 61.525 62.300 -0.001 0.000 0.905 38 V CB 2.003 33.828 31.823 0.003 0.000 0.997 38 V HN 0.340 nan 8.190 nan 0.000 0.436 39 V N 5.381 125.291 119.914 -0.007 0.000 2.417 39 V HA 0.504 4.625 4.120 0.003 0.000 0.291 39 V C -0.415 175.671 176.094 -0.014 0.000 1.024 39 V CA -0.495 61.797 62.300 -0.013 0.000 0.861 39 V CB 1.619 33.432 31.823 -0.016 0.000 0.985 39 V HN 0.623 nan 8.190 nan 0.000 0.436 40 L N 3.762 124.974 121.223 -0.019 0.000 2.318 40 L HA 0.506 4.848 4.340 0.003 0.000 0.277 40 L C -0.252 176.589 176.870 -0.048 0.000 1.008 40 L CA -0.503 54.325 54.840 -0.020 0.000 0.846 40 L CB 1.484 43.540 42.059 -0.005 0.000 1.220 40 L HN 0.539 nan 8.230 nan 0.000 0.423 41 D N 3.621 123.987 120.400 -0.056 0.000 2.362 41 D HA 0.220 4.862 4.640 0.003 0.000 0.242 41 D C -0.527 175.676 176.300 -0.162 0.000 1.132 41 D CA 0.223 54.166 54.000 -0.095 0.000 0.907 41 D CB 0.936 41.695 40.800 -0.068 0.000 1.195 41 D HN 0.363 nan 8.370 nan 0.000 0.429 42 K N 1.235 121.459 120.400 -0.292 0.000 2.716 42 K HA 0.144 4.465 4.320 0.003 0.000 0.249 42 K C 0.800 177.050 176.600 -0.584 0.000 1.004 42 K CA -0.377 55.516 56.287 -0.658 0.000 0.968 42 K CB 1.411 33.312 32.500 -0.998 0.000 1.214 42 K HN 0.347 nan 8.250 nan 0.000 0.476 43 S N 1.834 117.330 115.700 -0.339 0.000 2.383 43 S HA -0.207 4.265 4.470 0.003 0.000 0.229 43 S C 1.628 176.177 174.600 -0.085 0.000 1.030 43 S CA 1.099 59.225 58.200 -0.122 0.000 1.002 43 S CB -0.691 62.529 63.200 0.033 0.000 0.829 43 S HN 0.654 nan 8.310 nan 0.000 0.467 44 F N 1.218 121.164 119.950 -0.006 0.000 2.816 44 F HA 0.638 5.166 4.527 0.002 0.000 0.302 44 F C 1.106 176.902 175.800 -0.006 0.000 1.178 44 F CA -0.418 57.578 58.000 -0.007 0.000 1.421 44 F CB -0.582 38.413 39.000 -0.008 0.000 1.114 44 F HN 0.395 nan 8.300 nan 0.000 0.573 45 G N -0.116 108.507 108.800 -0.294 0.000 3.349 45 G HA2 0.632 4.593 3.960 0.003 0.000 0.155 45 G HA3 0.632 4.593 3.960 0.003 0.000 0.155 45 G C -1.462 173.323 174.900 -0.191 0.000 1.219 45 G CA -0.115 44.873 45.100 -0.188 0.000 1.356 45 G HN 0.541 nan 8.290 nan 0.000 0.687 46 A N -0.424 122.278 122.820 -0.196 0.000 2.566 46 A HA 0.894 5.216 4.320 0.003 0.000 0.292 46 A C -3.089 174.401 177.584 -0.156 0.000 1.112 46 A CA -1.126 50.822 52.037 -0.148 0.000 0.707 46 A CB 1.055 20.004 19.000 -0.086 0.000 1.302 46 A HN 0.350 nan 8.150 nan 0.000 0.409 47 P HA 0.276 nan 4.420 nan 0.000 0.267 47 P C -0.461 176.797 177.300 -0.070 0.000 1.200 47 P CA 0.531 63.574 63.100 -0.095 0.000 0.772 47 P CB 0.466 32.126 31.700 -0.067 0.000 0.855 48 T N 3.203 117.724 114.554 -0.055 0.000 2.807 48 T HA 0.517 4.869 4.350 0.003 0.000 0.279 48 T C 0.196 174.884 174.700 -0.020 0.000 0.993 48 T CA -0.314 61.767 62.100 -0.031 0.000 0.970 48 T CB 0.405 69.262 68.868 -0.019 0.000 0.950 48 T HN 0.081 nan 8.240 nan 0.000 0.441 49 I N 2.485 123.046 120.570 -0.015 0.000 2.440 49 I HA 0.612 4.784 4.170 0.003 0.000 0.294 49 I C 0.760 176.875 176.117 -0.004 0.000 0.995 49 I CA 0.026 61.320 61.300 -0.010 0.000 1.306 49 I CB 1.602 39.595 38.000 -0.011 0.000 1.407 49 I HN 0.552 nan 8.210 nan 0.000 0.501 50 T N 3.310 117.863 114.554 -0.001 0.000 2.802 50 T HA 0.411 4.763 4.350 0.003 0.000 0.311 50 T C 0.159 174.861 174.700 0.004 0.000 1.405 50 T CA -0.620 61.482 62.100 0.003 0.000 1.016 50 T CB 1.352 70.225 68.868 0.008 0.000 1.352 50 T HN 0.665 nan 8.240 nan 0.000 0.498 51 K N 0.255 120.658 120.400 0.005 0.000 2.367 51 K HA 0.177 4.498 4.320 0.003 0.000 0.195 51 K C -0.282 176.324 176.600 0.011 0.000 1.060 51 K CA -0.150 56.141 56.287 0.006 0.000 1.022 51 K CB 0.339 32.842 32.500 0.004 0.000 0.894 51 K HN 0.530 nan 8.250 nan 0.000 0.540 52 D N 0.212 120.620 120.400 0.014 0.000 2.348 52 D HA 0.049 4.691 4.640 0.003 0.000 0.253 52 D C 1.145 177.456 176.300 0.018 0.000 1.161 52 D CA -0.009 54.003 54.000 0.019 0.000 0.876 52 D CB 1.452 42.266 40.800 0.024 0.000 1.160 52 D HN 0.133 nan 8.370 nan 0.000 0.459 53 G N 2.629 111.441 108.800 0.019 0.000 2.442 53 G HA2 -0.229 3.733 3.960 0.003 0.000 0.219 53 G HA3 -0.229 3.733 3.960 0.003 0.000 0.219 53 G C 1.398 176.307 174.900 0.016 0.000 1.141 53 G CA 0.725 45.836 45.100 0.018 0.000 0.763 53 G HN 0.478 nan 8.290 nan 0.000 0.554 54 V N 0.422 120.346 119.914 0.017 0.000 2.488 54 V HA -0.072 4.049 4.120 0.003 0.000 0.246 54 V C 2.961 179.062 176.094 0.012 0.000 1.046 54 V CA 2.356 64.662 62.300 0.011 0.000 1.053 54 V CB -0.139 31.688 31.823 0.007 0.000 0.679 54 V HN 0.352 nan 8.190 nan 0.000 0.458 55 S N -0.236 115.475 115.700 0.018 0.000 2.382 55 S HA -0.171 4.301 4.470 0.003 0.000 0.228 55 S C 1.881 176.492 174.600 0.019 0.000 1.027 55 S CA 1.614 59.826 58.200 0.020 0.000 0.991 55 S CB -0.174 63.039 63.200 0.022 0.000 0.823 55 S HN 0.471 nan 8.310 nan 0.000 0.469 56 V N 2.044 121.967 119.914 0.015 0.000 2.261 56 V HA -0.217 3.905 4.120 0.003 0.000 0.246 56 V C 2.691 178.793 176.094 0.013 0.000 1.047 56 V CA 1.812 64.120 62.300 0.014 0.000 1.015 56 V CB -1.255 30.575 31.823 0.012 0.000 0.642 56 V HN 0.550 nan 8.190 nan 0.000 0.446 57 A N -0.210 122.617 122.820 0.010 0.000 1.940 57 A HA -0.245 4.077 4.320 0.003 0.000 0.219 57 A C 2.308 179.896 177.584 0.006 0.000 1.176 57 A CA 1.844 53.885 52.037 0.007 0.000 0.631 57 A CB -0.571 18.431 19.000 0.003 0.000 0.814 57 A HN 0.519 nan 8.150 nan 0.000 0.446 58 R N -0.472 120.032 120.500 0.007 0.000 2.241 58 R HA -0.071 4.270 4.340 0.003 0.000 0.224 58 R C 1.241 177.551 176.300 0.016 0.000 1.101 58 R CA 1.093 57.197 56.100 0.007 0.000 0.995 58 R CB -0.022 30.283 30.300 0.009 0.000 0.870 58 R HN 0.470 nan 8.270 nan 0.000 0.463 59 E N -0.029 120.184 120.200 0.023 0.000 2.447 59 E HA 0.043 4.394 4.350 0.003 0.000 0.195 59 E C 0.213 176.827 176.600 0.023 0.000 1.028 59 E CA 0.259 56.679 56.400 0.033 0.000 0.876 59 E CB 0.432 30.155 29.700 0.038 0.000 0.885 59 E HN 0.137 nan 8.360 nan 0.000 0.500 60 I N 1.558 122.135 120.570 0.013 0.000 2.396 60 I HA 0.277 4.449 4.170 0.003 0.000 0.292 60 I C 0.321 176.440 176.117 0.003 0.000 0.999 60 I CA -0.148 61.157 61.300 0.009 0.000 1.310 60 I CB 0.896 38.900 38.000 0.007 0.000 1.404 60 I HN -0.059 nan 8.210 nan 0.000 0.496 61 E N 5.647 125.849 120.200 0.003 0.000 2.400 61 E HA 0.449 4.800 4.350 0.003 0.000 0.285 61 E C -2.133 174.468 176.600 0.000 0.000 1.005 61 E CA -0.593 55.805 56.400 -0.003 0.000 0.816 61 E CB 2.062 31.759 29.700 -0.005 0.000 1.220 61 E HN 0.256 nan 8.360 nan 0.000 0.426 62 L N 2.566 123.788 121.223 -0.003 0.000 2.279 62 L HA 0.382 4.724 4.340 0.003 0.000 0.262 62 L C 1.343 178.215 176.870 0.004 0.000 1.019 62 L CA -0.217 54.626 54.840 0.005 0.000 0.823 62 L CB 1.250 43.315 42.059 0.010 0.000 1.358 62 L HN 0.909 nan 8.230 nan 0.000 0.432 63 E N -0.045 120.162 120.200 0.013 0.000 2.051 63 E HA -0.120 4.231 4.350 0.003 0.000 0.189 63 E C 0.190 176.808 176.600 0.030 0.000 0.979 63 E CA 0.290 56.700 56.400 0.017 0.000 0.803 63 E CB 0.314 30.026 29.700 0.020 0.000 0.761 63 E HN 0.613 nan 8.360 nan 0.000 0.451 64 D N 0.971 121.398 120.400 0.045 0.000 2.349 64 D HA -0.052 4.590 4.640 0.003 0.000 0.266 64 D C 0.579 176.924 176.300 0.075 0.000 1.293 64 D CA 0.002 54.053 54.000 0.084 0.000 0.926 64 D CB 0.823 41.677 40.800 0.090 0.000 1.090 64 D HN 0.025 nan 8.370 nan 0.000 0.502 65 K N 3.412 123.851 120.400 0.066 0.000 2.147 65 K HA -0.137 4.184 4.320 0.003 0.000 0.205 65 K C 1.666 178.118 176.600 -0.248 0.000 1.049 65 K CA 0.941 57.156 56.287 -0.120 0.000 0.936 65 K CB -0.217 32.145 32.500 -0.230 0.000 0.722 65 K HN 0.506 nan 8.250 nan 0.000 0.446 66 F N 1.418 121.361 119.950 -0.012 0.000 2.416 66 F HA 0.029 4.557 4.527 0.001 0.000 0.296 66 F C 2.140 177.935 175.800 -0.009 0.000 1.099 66 F CA 0.570 58.561 58.000 -0.014 0.000 1.427 66 F CB -0.004 38.988 39.000 -0.014 0.000 1.079 66 F HN 0.064 nan 8.300 nan 0.000 0.536 67 E N 0.067 120.351 120.200 0.139 0.000 2.112 67 E HA -0.174 4.177 4.350 0.003 0.000 0.190 67 E C 1.616 178.231 176.600 0.024 0.000 0.979 67 E CA 0.918 57.361 56.400 0.071 0.000 0.814 67 E CB -0.318 29.421 29.700 0.065 0.000 0.762 67 E HN 0.331 nan 8.360 nan 0.000 0.460 68 N N 1.273 119.972 118.700 -0.001 0.000 2.061 68 N HA -0.190 4.552 4.740 0.003 0.000 0.193 68 N C 1.830 177.311 175.510 -0.049 0.000 1.030 68 N CA 1.519 54.551 53.050 -0.030 0.000 0.856 68 N CB -0.039 38.418 38.487 -0.050 0.000 1.023 68 N HN 0.050 nan 8.380 nan 0.000 0.424 69 M N -0.678 118.872 119.600 -0.083 0.000 2.106 69 M HA -0.095 4.386 4.480 0.003 0.000 0.259 69 M C 2.203 178.481 176.300 -0.037 0.000 1.068 69 M CA 1.862 57.111 55.300 -0.085 0.000 1.100 69 M CB -0.675 31.845 32.600 -0.134 0.000 1.351 69 M HN 0.375 nan 8.290 nan 0.000 0.404 70 G N -0.307 108.488 108.800 -0.009 0.000 2.421 70 G HA2 -0.136 3.825 3.960 0.003 0.000 0.216 70 G HA3 -0.136 3.825 3.960 0.003 0.000 0.216 70 G C 1.613 176.514 174.900 0.001 0.000 1.171 70 G CA 0.956 46.060 45.100 0.006 0.000 0.775 70 G HN 0.551 nan 8.290 nan 0.000 0.543 71 A N -0.006 122.814 122.820 0.000 0.000 1.933 71 A HA -0.081 4.240 4.320 0.003 0.000 0.218 71 A C 2.370 179.949 177.584 -0.009 0.000 1.175 71 A CA 1.889 53.925 52.037 -0.001 0.000 0.628 71 A CB -0.365 18.635 19.000 0.001 0.000 0.814 71 A HN 0.362 nan 8.150 nan 0.000 0.444 72 Q N -0.898 118.891 119.800 -0.019 0.000 2.124 72 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 72 Q C 2.206 178.193 176.000 -0.023 0.000 0.977 72 Q CA 1.579 57.367 55.803 -0.025 0.000 0.850 72 Q CB -0.316 28.399 28.738 -0.038 0.000 0.901 72 Q HN 0.776 nan 8.270 nan 0.000 0.429 73 M N 0.181 119.770 119.600 -0.019 0.000 2.099 73 M HA -0.130 4.351 4.480 0.003 0.000 0.262 73 M C 2.236 178.531 176.300 -0.008 0.000 1.067 73 M CA 1.278 56.570 55.300 -0.014 0.000 1.124 73 M CB -0.300 32.295 32.600 -0.009 0.000 1.353 73 M HN 0.077 nan 8.290 nan 0.000 0.410 74 V N -1.871 118.042 119.914 -0.002 0.000 3.305 74 V HA -0.118 4.004 4.120 0.003 0.000 0.269 74 V C 1.944 178.037 176.094 -0.002 0.000 1.157 74 V CA 1.276 63.578 62.300 0.004 0.000 1.157 74 V CB -1.245 30.585 31.823 0.011 0.000 0.772 74 V HN 0.444 nan 8.190 nan 0.000 0.498 75 K N 0.899 121.293 120.400 -0.009 0.000 2.147 75 K HA -0.240 4.082 4.320 0.003 0.000 0.205 75 K C 2.200 178.783 176.600 -0.028 0.000 1.049 75 K CA 1.840 58.118 56.287 -0.015 0.000 0.936 75 K CB -0.036 32.454 32.500 -0.017 0.000 0.722 75 K HN 0.717 nan 8.250 nan 0.000 0.446 76 E N 0.101 120.281 120.200 -0.035 0.000 2.047 76 E HA -0.162 4.190 4.350 0.003 0.000 0.191 76 E C 1.896 178.448 176.600 -0.079 0.000 0.987 76 E CA 1.062 57.426 56.400 -0.059 0.000 0.799 76 E CB -0.010 29.658 29.700 -0.054 0.000 0.752 76 E HN 0.167 nan 8.360 nan 0.000 0.449 77 V N 0.793 120.683 119.914 -0.040 0.000 2.392 77 V HA -0.267 3.855 4.120 0.003 0.000 0.249 77 V C 2.174 178.259 176.094 -0.016 0.000 1.059 77 V CA 2.288 64.579 62.300 -0.014 0.000 1.051 77 V CB -0.496 31.357 31.823 0.049 0.000 0.658 77 V HN 0.453 nan 8.190 nan 0.000 0.455 78 A N -1.181 121.632 122.820 -0.012 0.000 1.902 78 A HA -0.191 4.130 4.320 0.003 0.000 0.217 78 A C 2.533 180.099 177.584 -0.029 0.000 1.181 78 A CA 2.335 54.369 52.037 -0.004 0.000 0.623 78 A CB -0.930 18.070 19.000 0.001 0.000 0.818 78 A HN 0.575 nan 8.150 nan 0.000 0.443 79 S N -1.097 114.566 115.700 -0.062 0.000 2.414 79 S HA -0.059 4.413 4.470 0.003 0.000 0.227 79 S C 2.024 176.536 174.600 -0.148 0.000 1.022 79 S CA 0.927 59.078 58.200 -0.081 0.000 0.958 79 S CB -0.214 62.942 63.200 -0.074 0.000 0.797 79 S HN 0.442 nan 8.310 nan 0.000 0.493 80 K N 1.479 121.718 120.400 -0.269 0.000 2.152 80 K HA 0.000 4.322 4.320 0.003 0.000 0.206 80 K C 2.176 178.514 176.600 -0.438 0.000 1.048 80 K CA 1.142 57.080 56.287 -0.581 0.000 0.933 80 K CB -0.668 31.174 32.500 -1.098 0.000 0.721 80 K HN 0.421 nan 8.250 nan 0.000 0.447 81 A N 1.933 124.689 122.820 -0.107 0.000 1.841 81 A HA -0.202 4.119 4.320 0.003 0.000 0.214 81 A C 2.117 179.733 177.584 0.053 0.000 1.195 81 A CA 1.732 53.839 52.037 0.116 0.000 0.611 81 A CB -0.732 18.347 19.000 0.132 0.000 0.835 81 A HN 0.416 nan 8.150 nan 0.000 0.443 82 N N -0.333 118.372 118.700 0.008 0.000 2.084 82 N HA -0.178 4.563 4.740 0.003 0.000 0.190 82 N C 0.848 176.342 175.510 -0.027 0.000 1.030 82 N CA 1.624 54.677 53.050 0.006 0.000 0.849 82 N CB -0.252 38.237 38.487 0.003 0.000 1.012 82 N HN 0.388 nan 8.380 nan 0.000 0.423 83 D N 0.186 120.555 120.400 -0.052 0.000 2.310 83 D HA -0.035 4.606 4.640 0.003 0.000 0.212 83 D C 1.507 177.783 176.300 -0.041 0.000 0.965 83 D CA 0.433 54.396 54.000 -0.061 0.000 0.879 83 D CB 0.112 40.865 40.800 -0.079 0.000 0.921 83 D HN 0.399 nan 8.370 nan 0.000 0.510 84 A N 0.377 123.194 122.820 -0.005 0.000 1.887 84 A HA 0.406 4.727 4.320 0.003 0.000 0.212 84 A C 1.731 179.335 177.584 0.034 0.000 1.198 84 A CA 1.310 53.378 52.037 0.052 0.000 0.628 84 A CB 0.345 19.451 19.000 0.177 0.000 0.847 84 A HN 0.168 nan 8.150 nan 0.000 0.449 85 A N -3.267 119.576 122.820 0.038 0.000 2.502 85 A HA 0.490 4.812 4.320 0.003 0.000 0.253 85 A C 1.434 179.070 177.584 0.086 0.000 0.938 85 A CA 0.974 53.041 52.037 0.051 0.000 1.086 85 A CB -0.596 18.450 19.000 0.076 0.000 1.176 85 A HN 2.037 nan 8.150 nan 0.000 0.499 86 G N 0.372 109.209 108.800 0.061 0.000 5.155 86 G HA2 -0.333 3.629 3.960 0.003 0.000 0.239 86 G HA3 -0.333 3.629 3.960 0.003 0.000 0.239 86 G C 0.344 175.310 174.900 0.111 0.000 1.409 86 G CA 0.666 45.848 45.100 0.137 0.000 0.927 86 G HN 0.725 nan 8.290 nan 0.000 0.710 87 D N 1.209 121.673 120.400 0.106 0.000 2.451 87 D HA 0.503 5.145 4.640 0.003 0.000 0.259 87 D C 1.529 177.872 176.300 0.071 0.000 1.201 87 D CA 1.263 55.309 54.000 0.076 0.000 1.028 87 D CB 0.546 41.384 40.800 0.063 0.000 1.095 87 D HN 1.708 nan 8.370 nan 0.000 0.539 88 G N -0.501 108.334 108.800 0.058 0.000 2.176 88 G HA2 -0.332 3.630 3.960 0.003 0.000 0.253 88 G HA3 -0.332 3.630 3.960 0.003 0.000 0.253 88 G C 1.131 176.068 174.900 0.063 0.000 0.979 88 G CA 1.533 46.669 45.100 0.060 0.000 0.641 88 G HN 0.685 nan 8.290 nan 0.000 0.530 89 T N -1.989 112.599 114.554 0.056 0.000 2.652 89 T HA -0.160 4.192 4.350 0.003 0.000 0.267 89 T C 2.216 176.941 174.700 0.041 0.000 1.039 89 T CA 2.754 64.883 62.100 0.047 0.000 1.153 89 T CB -0.883 68.007 68.868 0.036 0.000 0.863 89 T HN 0.381 nan 8.240 nan 0.000 0.428 90 T N 1.709 116.284 114.554 0.035 0.000 2.708 90 T HA -0.082 4.269 4.350 0.003 0.000 0.266 90 T C 2.312 177.032 174.700 0.034 0.000 1.037 90 T CA 1.869 63.987 62.100 0.030 0.000 1.146 90 T CB -1.068 67.815 68.868 0.025 0.000 0.865 90 T HN 0.533 nan 8.240 nan 0.000 0.435 91 T N 2.144 116.720 114.554 0.036 0.000 2.684 91 T HA -0.107 4.245 4.350 0.003 0.000 0.267 91 T C 2.379 177.105 174.700 0.043 0.000 1.036 91 T CA 1.314 63.435 62.100 0.036 0.000 1.148 91 T CB -0.627 68.262 68.868 0.035 0.000 0.863 91 T HN 0.442 nan 8.240 nan 0.000 0.436 92 A N 1.316 124.170 122.820 0.058 0.000 1.883 92 A HA -0.146 4.176 4.320 0.003 0.000 0.217 92 A C 2.579 180.199 177.584 0.061 0.000 1.186 92 A CA 2.197 54.279 52.037 0.075 0.000 0.624 92 A CB -1.278 17.793 19.000 0.118 0.000 0.822 92 A HN 0.500 nan 8.150 nan 0.000 0.444 93 T N -0.469 114.115 114.554 0.049 0.000 2.746 93 T HA -0.100 4.252 4.350 0.003 0.000 0.267 93 T C 1.859 176.578 174.700 0.033 0.000 1.039 93 T CA 1.455 63.577 62.100 0.037 0.000 1.142 93 T CB -0.415 68.471 68.868 0.029 0.000 0.866 93 T HN 0.141 nan 8.240 nan 0.000 0.444 94 V N 1.432 121.365 119.914 0.032 0.000 2.295 94 V HA -0.113 4.009 4.120 0.003 0.000 0.246 94 V C 2.484 178.595 176.094 0.029 0.000 1.049 94 V CA 1.460 63.777 62.300 0.028 0.000 1.024 94 V CB -0.627 31.212 31.823 0.027 0.000 0.648 94 V HN 0.428 nan 8.190 nan 0.000 0.447 95 L N -0.158 121.084 121.223 0.032 0.000 2.046 95 L HA -0.164 4.177 4.340 0.003 0.000 0.208 95 L C 2.741 179.630 176.870 0.031 0.000 1.077 95 L CA 1.577 56.435 54.840 0.030 0.000 0.747 95 L CB -0.825 41.252 42.059 0.031 0.000 0.896 95 L HN 0.363 nan 8.230 nan 0.000 0.432 96 A N 0.676 123.518 122.820 0.037 0.000 1.865 96 A HA -0.305 4.017 4.320 0.003 0.000 0.217 96 A C 2.247 179.848 177.584 0.029 0.000 1.191 96 A CA 2.086 54.145 52.037 0.036 0.000 0.623 96 A CB -0.790 18.234 19.000 0.041 0.000 0.826 96 A HN 0.638 nan 8.150 nan 0.000 0.444 97 Q N -0.739 119.078 119.800 0.027 0.000 2.170 97 Q HA 0.030 4.372 4.340 0.003 0.000 0.203 97 Q C 1.945 177.959 176.000 0.023 0.000 0.976 97 Q CA 1.741 57.558 55.803 0.024 0.000 0.858 97 Q CB -0.496 28.255 28.738 0.022 0.000 0.907 97 Q HN 0.508 nan 8.270 nan 0.000 0.433 98 A N 1.301 124.135 122.820 0.023 0.000 1.897 98 A HA -0.017 4.305 4.320 0.003 0.000 0.215 98 A C 2.118 179.715 177.584 0.020 0.000 1.181 98 A CA 1.036 53.085 52.037 0.021 0.000 0.620 98 A CB -0.478 18.535 19.000 0.021 0.000 0.821 98 A HN 0.404 nan 8.150 nan 0.000 0.443 99 I N -0.275 120.308 120.570 0.022 0.000 2.315 99 I HA -0.238 3.933 4.170 0.003 0.000 0.248 99 I C 2.235 178.364 176.117 0.021 0.000 1.117 99 I CA 1.133 62.446 61.300 0.021 0.000 1.404 99 I CB -0.353 37.660 38.000 0.022 0.000 1.071 99 I HN 0.279 nan 8.210 nan 0.000 0.419 100 I N 0.431 121.014 120.570 0.022 0.000 2.163 100 I HA -0.296 3.876 4.170 0.003 0.000 0.243 100 I C 2.586 178.716 176.117 0.021 0.000 1.085 100 I CA 1.668 62.982 61.300 0.022 0.000 1.347 100 I CB -0.599 37.415 38.000 0.023 0.000 1.044 100 I HN 0.231 nan 8.210 nan 0.000 0.408 101 T N 0.138 114.704 114.554 0.020 0.000 2.674 101 T HA -0.155 4.196 4.350 0.003 0.000 0.265 101 T C 1.785 176.496 174.700 0.017 0.000 1.039 101 T CA 1.297 63.408 62.100 0.019 0.000 1.150 101 T CB -0.178 68.701 68.868 0.018 0.000 0.864 101 T HN 0.291 nan 8.240 nan 0.000 0.427 102 E N 0.601 120.812 120.200 0.017 0.000 2.216 102 E HA 0.046 4.398 4.350 0.003 0.000 0.192 102 E C 2.470 179.080 176.600 0.016 0.000 0.988 102 E CA 0.688 57.098 56.400 0.015 0.000 0.834 102 E CB -0.637 29.072 29.700 0.015 0.000 0.772 102 E HN 0.572 nan 8.360 nan 0.000 0.479 103 G N 1.321 110.131 108.800 0.017 0.000 2.394 103 G HA2 -0.179 3.783 3.960 0.003 0.000 0.215 103 G HA3 -0.179 3.783 3.960 0.003 0.000 0.215 103 G C 1.736 176.647 174.900 0.018 0.000 1.165 103 G CA 0.243 45.353 45.100 0.017 0.000 0.784 103 G HN 0.159 nan 8.290 nan 0.000 0.535 104 L N 0.177 121.411 121.223 0.020 0.000 2.042 104 L HA -0.086 4.255 4.340 0.003 0.000 0.210 104 L C 2.823 179.704 176.870 0.018 0.000 1.076 104 L CA 1.534 56.386 54.840 0.020 0.000 0.749 104 L CB -0.316 41.756 42.059 0.022 0.000 0.893 104 L HN 0.219 nan 8.230 nan 0.000 0.432 105 K N 0.276 120.686 120.400 0.016 0.000 2.057 105 K HA -0.205 4.117 4.320 0.003 0.000 0.207 105 K C 2.135 178.744 176.600 0.014 0.000 1.049 105 K CA 1.389 57.684 56.287 0.014 0.000 0.931 105 K CB -0.074 32.434 32.500 0.013 0.000 0.714 105 K HN 0.288 nan 8.250 nan 0.000 0.440 106 A N 0.540 123.368 122.820 0.014 0.000 1.902 106 A HA -0.099 4.222 4.320 0.003 0.000 0.217 106 A C 2.197 179.790 177.584 0.014 0.000 1.181 106 A CA 1.496 53.541 52.037 0.013 0.000 0.623 106 A CB -0.543 18.465 19.000 0.013 0.000 0.818 106 A HN 0.172 nan 8.150 nan 0.000 0.443 107 V N -0.145 119.779 119.914 0.017 0.000 2.407 107 V HA -0.249 3.873 4.120 0.003 0.000 0.248 107 V C 3.007 179.111 176.094 0.018 0.000 1.055 107 V CA 1.885 64.196 62.300 0.019 0.000 1.049 107 V CB -1.148 30.689 31.823 0.022 0.000 0.662 107 V HN 0.612 nan 8.190 nan 0.000 0.455 108 A N -0.079 122.751 122.820 0.016 0.000 1.930 108 A HA -0.023 4.298 4.320 0.003 0.000 0.217 108 A C 2.376 179.967 177.584 0.012 0.000 1.175 108 A CA 1.746 53.792 52.037 0.015 0.000 0.627 108 A CB -0.608 18.400 19.000 0.014 0.000 0.815 108 A HN 0.559 nan 8.150 nan 0.000 0.443 109 A N -1.775 121.051 122.820 0.011 0.000 2.015 109 A HA 0.348 4.670 4.320 0.003 0.000 0.219 109 A C 1.830 179.420 177.584 0.009 0.000 1.163 109 A CA 1.652 53.695 52.037 0.009 0.000 0.646 109 A CB -0.726 18.279 19.000 0.009 0.000 0.806 109 A HN 1.888 nan 8.150 nan 0.000 0.448 110 G N -2.729 106.078 108.800 0.011 0.000 2.141 110 G HA2 -0.120 3.841 3.960 0.003 0.000 0.164 110 G HA3 -0.120 3.841 3.960 0.003 0.000 0.164 110 G C -0.075 174.831 174.900 0.011 0.000 1.009 110 G CA 0.078 45.185 45.100 0.011 0.000 0.677 110 G HN 0.239 nan 8.290 nan 0.000 0.508 111 M N 0.934 120.541 119.600 0.012 0.000 2.240 111 M HA 0.347 4.829 4.480 0.003 0.000 0.333 111 M C 0.787 177.095 176.300 0.013 0.000 1.110 111 M CA -0.721 54.586 55.300 0.012 0.000 1.173 111 M CB 0.295 32.901 32.600 0.011 0.000 1.458 111 M HN 0.253 nan 8.290 nan 0.000 0.458 112 N N 2.746 121.453 118.700 0.013 0.000 2.414 112 N HA 0.042 4.784 4.740 0.003 0.000 0.268 112 N C -2.101 173.418 175.510 0.016 0.000 1.286 112 N CA -1.167 51.892 53.050 0.014 0.000 0.896 112 N CB 0.516 39.011 38.487 0.013 0.000 1.093 112 N HN 0.269 nan 8.380 nan 0.000 0.480 113 P HA -0.138 nan 4.420 nan 0.000 0.218 113 P C 1.285 178.596 177.300 0.018 0.000 1.148 113 P CA 1.026 64.138 63.100 0.020 0.000 0.822 113 P CB 0.131 31.845 31.700 0.024 0.000 0.784 114 M N -0.525 119.085 119.600 0.018 0.000 2.200 114 M HA -0.072 4.410 4.480 0.003 0.000 0.265 114 M C 1.297 177.605 176.300 0.014 0.000 1.066 114 M CA 1.699 57.008 55.300 0.016 0.000 1.127 114 M CB -1.034 31.575 32.600 0.016 0.000 1.379 114 M HN -0.257 nan 8.290 nan 0.000 0.420 115 D N -0.213 120.195 120.400 0.013 0.000 2.264 115 D HA -0.077 4.564 4.640 0.003 0.000 0.208 115 D C 1.989 178.296 176.300 0.012 0.000 0.966 115 D CA 0.948 54.955 54.000 0.012 0.000 0.864 115 D CB -0.121 40.686 40.800 0.011 0.000 0.933 115 D HN 0.393 nan 8.370 nan 0.000 0.499 116 L N 0.618 121.848 121.223 0.013 0.000 2.012 116 L HA -0.181 4.160 4.340 0.003 0.000 0.210 116 L C 2.567 179.445 176.870 0.013 0.000 1.073 116 L CA 1.198 56.046 54.840 0.013 0.000 0.748 116 L CB -0.420 41.648 42.059 0.015 0.000 0.891 116 L HN -0.049 nan 8.230 nan 0.000 0.431 117 K N 0.438 120.847 120.400 0.014 0.000 2.026 117 K HA -0.171 4.150 4.320 0.003 0.000 0.208 117 K C 2.314 178.921 176.600 0.012 0.000 1.048 117 K CA 1.290 57.585 56.287 0.014 0.000 0.929 117 K CB 0.019 32.528 32.500 0.016 0.000 0.713 117 K HN 0.203 nan 8.250 nan 0.000 0.439 118 R N -0.614 119.893 120.500 0.011 0.000 2.127 118 R HA -0.118 4.224 4.340 0.003 0.000 0.238 118 R C 2.364 178.669 176.300 0.008 0.000 1.134 118 R CA 1.347 57.453 56.100 0.009 0.000 0.975 118 R CB -0.351 29.955 30.300 0.009 0.000 0.865 118 R HN 0.347 nan 8.270 nan 0.000 0.447 119 G N 0.895 109.700 108.800 0.008 0.000 2.396 119 G HA2 -0.141 3.820 3.960 0.003 0.000 0.214 119 G HA3 -0.141 3.820 3.960 0.003 0.000 0.214 119 G C 1.455 176.359 174.900 0.007 0.000 1.166 119 G CA 0.130 45.235 45.100 0.007 0.000 0.793 119 G HN 0.106 nan 8.290 nan 0.000 0.533 120 I N 1.301 121.876 120.570 0.008 0.000 2.163 120 I HA -0.179 3.993 4.170 0.003 0.000 0.243 120 I C 2.278 178.398 176.117 0.005 0.000 1.085 120 I CA 1.364 62.669 61.300 0.008 0.000 1.347 120 I CB -0.158 37.849 38.000 0.011 0.000 1.044 120 I HN 0.043 nan 8.210 nan 0.000 0.408 121 D N 0.644 121.047 120.400 0.006 0.000 2.144 121 D HA -0.210 4.431 4.640 0.003 0.000 0.199 121 D C 2.078 178.378 176.300 0.000 0.000 0.984 121 D CA 1.161 55.164 54.000 0.004 0.000 0.834 121 D CB -0.235 40.569 40.800 0.007 0.000 0.955 121 D HN 0.278 nan 8.370 nan 0.000 0.465 122 K N 0.464 120.865 120.400 0.002 0.000 2.057 122 K HA -0.063 4.258 4.320 0.003 0.000 0.206 122 K C 1.982 178.581 176.600 -0.001 0.000 1.050 122 K CA 1.145 57.432 56.287 0.000 0.000 0.935 122 K CB 0.001 32.502 32.500 0.002 0.000 0.715 122 K HN 0.033 nan 8.250 nan 0.000 0.439 123 A N 0.581 123.401 122.820 -0.000 0.000 1.898 123 A HA -0.096 4.226 4.320 0.003 0.000 0.216 123 A C 2.206 179.787 177.584 -0.005 0.000 1.181 123 A CA 1.449 53.486 52.037 -0.001 0.000 0.620 123 A CB -0.582 18.419 19.000 0.002 0.000 0.819 123 A HN 0.160 nan 8.150 nan 0.000 0.442 124 V N -0.128 119.782 119.914 -0.007 0.000 2.287 124 V HA -0.262 3.860 4.120 0.003 0.000 0.248 124 V C 2.771 178.854 176.094 -0.020 0.000 1.053 124 V CA 2.573 64.863 62.300 -0.016 0.000 1.027 124 V CB -1.353 30.458 31.823 -0.019 0.000 0.646 124 V HN 0.618 nan 8.190 nan 0.000 0.447 125 T N 0.486 115.031 114.554 -0.014 0.000 2.635 125 T HA -0.246 4.105 4.350 0.003 0.000 0.267 125 T C 2.062 176.755 174.700 -0.012 0.000 1.040 125 T CA 1.924 64.016 62.100 -0.014 0.000 1.156 125 T CB -0.574 68.289 68.868 -0.008 0.000 0.863 125 T HN 0.589 nan 8.240 nan 0.000 0.430 126 A N 1.538 124.353 122.820 -0.008 0.000 1.883 126 A HA 0.075 4.397 4.320 0.003 0.000 0.217 126 A C 2.679 180.258 177.584 -0.008 0.000 1.186 126 A CA 2.107 54.140 52.037 -0.006 0.000 0.624 126 A CB -1.252 17.746 19.000 -0.003 0.000 0.822 126 A HN 0.536 nan 8.150 nan 0.000 0.444 127 A N -0.753 122.061 122.820 -0.009 0.000 1.933 127 A HA 0.000 4.322 4.320 0.003 0.000 0.218 127 A C 2.231 179.805 177.584 -0.016 0.000 1.175 127 A CA 1.782 53.812 52.037 -0.010 0.000 0.628 127 A CB -0.911 18.082 19.000 -0.011 0.000 0.814 127 A HN 0.405 nan 8.150 nan 0.000 0.444 128 V N 0.277 120.177 119.914 -0.023 0.000 2.343 128 V HA -0.213 3.909 4.120 0.003 0.000 0.247 128 V C 2.563 178.645 176.094 -0.019 0.000 1.051 128 V CA 2.149 64.432 62.300 -0.029 0.000 1.036 128 V CB -0.622 31.178 31.823 -0.038 0.000 0.654 128 V HN 0.542 nan 8.190 nan 0.000 0.451 129 E N -0.388 119.803 120.200 -0.014 0.000 2.072 129 E HA -0.150 4.202 4.350 0.003 0.000 0.190 129 E C 2.278 178.875 176.600 -0.006 0.000 0.982 129 E CA 0.781 57.175 56.400 -0.009 0.000 0.803 129 E CB -0.203 29.493 29.700 -0.007 0.000 0.755 129 E HN 0.605 nan 8.360 nan 0.000 0.453 130 E N 0.831 121.028 120.200 -0.005 0.000 2.077 130 E HA -0.101 4.251 4.350 0.003 0.000 0.193 130 E C 2.375 178.974 176.600 -0.001 0.000 0.989 130 E CA 0.485 56.884 56.400 -0.002 0.000 0.800 130 E CB -0.181 29.518 29.700 -0.001 0.000 0.746 130 E HN 0.273 nan 8.360 nan 0.000 0.452 131 L N 0.584 121.805 121.223 -0.004 0.000 2.201 131 L HA -0.155 4.186 4.340 0.003 0.000 0.212 131 L C 2.368 179.237 176.870 -0.003 0.000 1.105 131 L CA 0.801 55.639 54.840 -0.003 0.000 0.775 131 L CB -0.194 41.861 42.059 -0.007 0.000 0.913 131 L HN -0.010 nan 8.230 nan 0.000 0.440 132 K N 0.388 120.785 120.400 -0.005 0.000 2.097 132 K HA -0.115 4.206 4.320 0.003 0.000 0.206 132 K C 2.125 178.725 176.600 -0.000 0.000 1.049 132 K CA 1.415 57.700 56.287 -0.003 0.000 0.933 132 K CB -0.392 32.105 32.500 -0.005 0.000 0.717 132 K HN 0.261 nan 8.250 nan 0.000 0.442 133 A N -0.201 122.619 122.820 0.001 0.000 2.015 133 A HA -0.087 4.235 4.320 0.003 0.000 0.219 133 A C 1.693 179.280 177.584 0.005 0.000 1.163 133 A CA 1.170 53.209 52.037 0.003 0.000 0.646 133 A CB -0.320 18.682 19.000 0.003 0.000 0.806 133 A HN 0.182 nan 8.150 nan 0.000 0.448 134 L N -0.393 120.834 121.223 0.006 0.000 2.554 134 L HA 0.134 4.475 4.340 0.003 0.000 0.226 134 L C 1.348 178.223 176.870 0.008 0.000 1.137 134 L CA 0.605 55.451 54.840 0.009 0.000 0.863 134 L CB -0.247 41.818 42.059 0.011 0.000 0.985 134 L HN 0.217 nan 8.230 nan 0.000 0.451 135 S N 0.168 115.871 115.700 0.006 0.000 2.429 135 S HA 0.098 4.570 4.470 0.003 0.000 0.292 135 S C 0.137 174.740 174.600 0.006 0.000 1.183 135 S CA -0.444 57.759 58.200 0.005 0.000 1.088 135 S CB 0.137 63.339 63.200 0.003 0.000 1.018 135 S HN 0.076 nan 8.310 nan 0.000 0.511 136 V N 9.512 129.430 119.914 0.007 0.000 2.441 136 V HA 0.222 4.344 4.120 0.003 0.000 0.279 136 V C -1.724 174.374 176.094 0.006 0.000 0.990 136 V CA -0.633 61.671 62.300 0.007 0.000 1.116 136 V CB -0.075 31.752 31.823 0.007 0.000 0.977 136 V HN 0.961 nan 8.190 nan 0.000 0.470 137 P HA -0.219 nan 4.420 nan 0.000 0.018 137 P C 0.361 177.664 177.300 0.005 0.000 0.992 137 P CA 1.107 64.210 63.100 0.005 0.000 1.031 137 P CB -1.853 29.850 31.700 0.004 0.000 1.900 138 C N 1.257 120.560 119.300 0.005 0.000 2.638 138 C HA 0.316 4.778 4.460 0.003 0.000 0.410 138 C C 1.977 176.970 174.990 0.004 0.000 1.404 138 C CA 1.121 60.142 59.018 0.005 0.000 1.651 138 C CB -0.966 26.778 27.740 0.006 0.000 2.495 138 C HN 0.568 nan 8.230 nan 0.000 0.606 139 S N 2.438 118.140 115.700 0.004 0.000 2.733 139 S HA 0.251 4.722 4.470 0.003 0.000 0.270 139 S C -0.566 174.036 174.600 0.002 0.000 1.062 139 S CA -0.151 58.050 58.200 0.003 0.000 1.256 139 S CB 0.006 63.208 63.200 0.003 0.000 1.187 139 S HN 0.927 nan 8.310 nan 0.000 0.666 140 D N 0.161 120.562 120.400 0.002 0.000 2.654 140 D HA 0.310 4.951 4.640 0.003 0.000 0.231 140 D C -0.078 176.221 176.300 -0.001 0.000 1.239 140 D CA -0.450 53.550 54.000 0.000 0.000 0.790 140 D CB 1.302 42.103 40.800 0.000 0.000 1.480 140 D HN -0.089 nan 8.370 nan 0.000 0.442 141 S N 0.545 116.244 115.700 -0.002 0.000 2.383 141 S HA -0.215 4.257 4.470 0.003 0.000 0.229 141 S C 1.649 176.246 174.600 -0.004 0.000 1.030 141 S CA 1.551 59.749 58.200 -0.003 0.000 1.002 141 S CB -0.165 63.032 63.200 -0.004 0.000 0.829 141 S HN 0.588 nan 8.310 nan 0.000 0.467 142 K N 1.488 121.885 120.400 -0.004 0.000 2.001 142 K HA -0.034 4.288 4.320 0.003 0.000 0.208 142 K C 2.348 178.946 176.600 -0.005 0.000 1.048 142 K CA 1.146 57.430 56.287 -0.005 0.000 0.932 142 K CB -0.431 32.066 32.500 -0.004 0.000 0.715 142 K HN 0.272 nan 8.250 nan 0.000 0.437 143 A N 1.432 124.250 122.820 -0.003 0.000 1.883 143 A HA -0.171 4.150 4.320 0.003 0.000 0.217 143 A C 2.145 179.728 177.584 -0.002 0.000 1.186 143 A CA 1.787 53.823 52.037 -0.002 0.000 0.624 143 A CB -0.730 18.271 19.000 0.001 0.000 0.822 143 A HN 0.383 nan 8.150 nan 0.000 0.444 144 I N -0.316 120.252 120.570 -0.002 0.000 2.127 144 I HA -0.300 3.871 4.170 0.003 0.000 0.241 144 I C 2.989 179.102 176.117 -0.007 0.000 1.075 144 I CA 1.238 62.536 61.300 -0.003 0.000 1.334 144 I CB -0.394 37.605 38.000 -0.002 0.000 1.040 144 I HN 0.362 nan 8.210 nan 0.000 0.405 145 A N -0.054 122.762 122.820 -0.008 0.000 1.933 145 A HA -0.241 4.081 4.320 0.003 0.000 0.218 145 A C 2.254 179.830 177.584 -0.012 0.000 1.175 145 A CA 1.519 53.550 52.037 -0.011 0.000 0.628 145 A CB -0.557 18.437 19.000 -0.011 0.000 0.814 145 A HN 0.481 nan 8.150 nan 0.000 0.444 146 Q N -0.413 119.380 119.800 -0.011 0.000 2.016 146 Q HA -0.125 4.216 4.340 0.003 0.000 0.200 146 Q C 2.289 178.282 176.000 -0.012 0.000 0.978 146 Q CA 2.115 57.910 55.803 -0.013 0.000 0.833 146 Q CB -0.510 28.221 28.738 -0.012 0.000 0.895 146 Q HN 0.734 nan 8.270 nan 0.000 0.427 147 V N -2.056 117.853 119.914 -0.008 0.000 2.490 147 V HA -0.064 4.057 4.120 0.003 0.000 0.250 147 V C 1.976 178.066 176.094 -0.007 0.000 1.061 147 V CA 2.046 64.343 62.300 -0.005 0.000 1.064 147 V CB -1.411 30.412 31.823 0.001 0.000 0.670 147 V HN 0.359 nan 8.190 nan 0.000 0.461 148 G N 0.114 108.907 108.800 -0.011 0.000 2.402 148 G HA2 -0.179 3.783 3.960 0.003 0.000 0.216 148 G HA3 -0.179 3.783 3.960 0.003 0.000 0.216 148 G C 1.563 176.452 174.900 -0.018 0.000 1.162 148 G CA 1.432 46.523 45.100 -0.016 0.000 0.777 148 G HN 0.503 nan 8.290 nan 0.000 0.539 149 T N 1.211 115.755 114.554 -0.017 0.000 2.777 149 T HA -0.053 4.298 4.350 0.003 0.000 0.266 149 T C 2.338 177.027 174.700 -0.018 0.000 1.040 149 T CA 0.839 62.928 62.100 -0.018 0.000 1.141 149 T CB -0.082 68.775 68.868 -0.019 0.000 0.868 149 T HN 0.114 nan 8.240 nan 0.000 0.444 150 I N 0.974 121.534 120.570 -0.017 0.000 2.202 150 I HA -0.095 4.077 4.170 0.003 0.000 0.242 150 I C 2.675 178.785 176.117 -0.011 0.000 1.091 150 I CA 0.987 62.277 61.300 -0.016 0.000 1.368 150 I CB -0.647 37.344 38.000 -0.015 0.000 1.058 150 I HN 0.147 nan 8.210 nan 0.000 0.410 151 S N 0.186 115.882 115.700 -0.008 0.000 2.368 151 S HA -0.137 4.335 4.470 0.003 0.000 0.225 151 S C 2.120 176.715 174.600 -0.009 0.000 1.030 151 S CA 1.269 59.466 58.200 -0.004 0.000 0.999 151 S CB -0.375 62.823 63.200 -0.003 0.000 0.844 151 S HN 0.445 nan 8.310 nan 0.000 0.459 152 A N 0.923 123.734 122.820 -0.015 0.000 2.239 152 A HA 0.160 4.481 4.320 0.003 0.000 0.209 152 A C 0.947 178.522 177.584 -0.014 0.000 1.171 152 A CA 0.764 52.792 52.037 -0.016 0.000 0.768 152 A CB -0.780 18.208 19.000 -0.021 0.000 0.790 152 A HN 0.790 nan 8.150 nan 0.000 0.478 153 N N -1.541 117.151 118.700 -0.014 0.000 2.862 153 N HA -0.212 4.529 4.740 0.003 0.000 0.248 153 N C 0.064 175.563 175.510 -0.018 0.000 1.116 153 N CA 0.733 53.774 53.050 -0.014 0.000 0.727 153 N CB -1.174 37.307 38.487 -0.011 0.000 1.083 153 N HN 0.464 nan 8.380 nan 0.000 0.555 154 S N -1.346 114.342 115.700 -0.021 0.000 2.581 154 S HA -0.159 4.312 4.470 0.003 0.000 0.264 154 S C -0.318 174.270 174.600 -0.021 0.000 1.362 154 S CA 0.685 58.871 58.200 -0.024 0.000 1.150 154 S CB -0.890 62.294 63.200 -0.027 0.000 1.424 154 S HN 0.615 nan 8.310 nan 0.000 0.682 155 D N 2.341 122.729 120.400 -0.019 0.000 2.545 155 D HA 0.206 4.848 4.640 0.003 0.000 0.227 155 D C 1.186 177.475 176.300 -0.018 0.000 1.150 155 D CA 0.056 54.045 54.000 -0.018 0.000 1.046 155 D CB 0.001 40.791 40.800 -0.017 0.000 1.098 155 D HN 0.510 nan 8.370 nan 0.000 0.502 156 E N 0.441 120.630 120.200 -0.018 0.000 2.233 156 E HA -0.202 4.150 4.350 0.003 0.000 0.199 156 E C 1.509 178.099 176.600 -0.017 0.000 1.004 156 E CA 1.254 57.644 56.400 -0.018 0.000 0.819 156 E CB 0.071 29.760 29.700 -0.018 0.000 0.738 156 E HN 0.511 nan 8.360 nan 0.000 0.478 157 T N 0.856 115.400 114.554 -0.016 0.000 2.685 157 T HA -0.189 4.163 4.350 0.003 0.000 0.268 157 T C 2.113 176.803 174.700 -0.017 0.000 1.034 157 T CA 1.533 63.623 62.100 -0.016 0.000 1.149 157 T CB -0.406 68.453 68.868 -0.015 0.000 0.860 157 T HN 0.041 nan 8.240 nan 0.000 0.449 158 V N 1.332 121.235 119.914 -0.019 0.000 2.515 158 V HA -0.015 4.106 4.120 0.003 0.000 0.250 158 V C 2.861 178.942 176.094 -0.021 0.000 1.058 158 V CA 1.701 63.987 62.300 -0.022 0.000 1.064 158 V CB -1.351 30.457 31.823 -0.025 0.000 0.675 158 V HN 0.622 nan 8.190 nan 0.000 0.461 159 G N 0.228 109.017 108.800 -0.018 0.000 2.394 159 G HA2 -0.275 3.687 3.960 0.003 0.000 0.214 159 G HA3 -0.275 3.687 3.960 0.003 0.000 0.214 159 G C 1.571 176.462 174.900 -0.014 0.000 1.176 159 G CA 1.017 46.108 45.100 -0.016 0.000 0.786 159 G HN 0.465 nan 8.290 nan 0.000 0.533 160 K N 0.101 120.492 120.400 -0.014 0.000 2.063 160 K HA -0.029 4.293 4.320 0.003 0.000 0.208 160 K C 2.304 178.897 176.600 -0.012 0.000 1.048 160 K CA 0.873 57.152 56.287 -0.012 0.000 0.928 160 K CB -0.654 31.839 32.500 -0.012 0.000 0.713 160 K HN 0.208 nan 8.250 nan 0.000 0.442 161 L N 0.793 122.008 121.223 -0.014 0.000 1.943 161 L HA -0.084 4.258 4.340 0.003 0.000 0.215 161 L C 2.374 179.236 176.870 -0.014 0.000 1.074 161 L CA 1.786 56.618 54.840 -0.015 0.000 0.759 161 L CB -0.772 41.277 42.059 -0.017 0.000 0.888 161 L HN 0.214 nan 8.230 nan 0.000 0.433 162 I N -1.051 119.509 120.570 -0.017 0.000 2.286 162 I HA -0.303 3.869 4.170 0.003 0.000 0.248 162 I C 2.511 178.622 176.117 -0.011 0.000 1.115 162 I CA 1.064 62.354 61.300 -0.016 0.000 1.392 162 I CB -0.495 37.493 38.000 -0.021 0.000 1.065 162 I HN 0.271 nan 8.210 nan 0.000 0.418 163 A N 0.451 123.265 122.820 -0.010 0.000 1.858 163 A HA -0.214 4.107 4.320 0.003 0.000 0.216 163 A C 2.239 179.820 177.584 -0.006 0.000 1.190 163 A CA 1.594 53.626 52.037 -0.007 0.000 0.617 163 A CB -0.548 18.448 19.000 -0.008 0.000 0.827 163 A HN 0.401 nan 8.150 nan 0.000 0.443 164 E N -0.473 119.723 120.200 -0.007 0.000 2.274 164 E HA -0.011 4.341 4.350 0.003 0.000 0.194 164 E C 2.084 178.681 176.600 -0.006 0.000 0.996 164 E CA 0.575 56.971 56.400 -0.006 0.000 0.840 164 E CB -0.193 29.503 29.700 -0.007 0.000 0.772 164 E HN 0.606 nan 8.360 nan 0.000 0.491 165 A N 0.578 123.394 122.820 -0.007 0.000 2.125 165 A HA -0.141 4.181 4.320 0.003 0.000 0.219 165 A C 1.987 179.569 177.584 -0.003 0.000 1.156 165 A CA 1.049 53.083 52.037 -0.006 0.000 0.671 165 A CB -0.261 18.734 19.000 -0.008 0.000 0.794 165 A HN 0.159 nan 8.150 nan 0.000 0.459 166 M N -1.649 117.949 119.600 -0.002 0.000 2.429 166 M HA -0.005 4.476 4.480 0.003 0.000 0.265 166 M C 1.886 178.186 176.300 -0.000 0.000 1.120 166 M CA 1.359 56.658 55.300 -0.000 0.000 1.173 166 M CB -0.400 32.200 32.600 0.000 0.000 1.343 166 M HN 0.427 nan 8.290 nan 0.000 0.464 167 D N 1.291 121.690 120.400 -0.002 0.000 2.158 167 D HA -0.189 4.452 4.640 0.003 0.000 0.197 167 D C 1.395 177.694 176.300 -0.001 0.000 0.995 167 D CA 1.550 55.549 54.000 -0.002 0.000 0.846 167 D CB 0.153 40.951 40.800 -0.003 0.000 0.941 167 D HN 0.093 nan 8.370 nan 0.000 0.456 168 K N -0.992 119.407 120.400 -0.002 0.000 2.444 168 K HA 0.132 4.454 4.320 0.003 0.000 0.193 168 K C 1.187 177.786 176.600 -0.000 0.000 1.024 168 K CA 0.634 56.919 56.287 -0.002 0.000 1.077 168 K CB 0.887 33.385 32.500 -0.003 0.000 0.833 168 K HN 0.310 nan 8.250 nan 0.000 0.517 169 V N -5.860 114.055 119.914 0.001 0.000 3.309 169 V HA 0.477 4.599 4.120 0.003 0.000 0.268 169 V C 0.649 176.745 176.094 0.003 0.000 1.631 169 V CA -0.039 62.263 62.300 0.002 0.000 1.018 169 V CB -0.050 31.774 31.823 0.003 0.000 0.841 169 V HN 0.155 nan 8.190 nan 0.000 0.418 170 G N 1.222 110.024 108.800 0.002 0.000 2.756 170 G HA2 -0.179 3.783 3.960 0.003 0.000 0.678 170 G HA3 -0.179 3.783 3.960 0.003 0.000 0.678 170 G C 0.113 175.015 174.900 0.004 0.000 1.349 170 G CA 0.168 45.269 45.100 0.003 0.000 0.847 170 G HN 0.318 nan 8.290 nan 0.000 0.548 171 K N -0.046 120.357 120.400 0.004 0.000 2.152 171 K HA -0.086 4.236 4.320 0.003 0.000 0.206 171 K C 1.959 178.563 176.600 0.007 0.000 1.048 171 K CA 1.921 58.211 56.287 0.006 0.000 0.933 171 K CB -0.013 32.490 32.500 0.005 0.000 0.721 171 K HN 0.591 nan 8.250 nan 0.000 0.447 172 E N -0.578 119.625 120.200 0.006 0.000 2.476 172 E HA 0.041 4.393 4.350 0.003 0.000 0.196 172 E C 0.325 176.929 176.600 0.007 0.000 1.029 172 E CA -0.343 56.061 56.400 0.007 0.000 0.896 172 E CB 0.892 30.594 29.700 0.004 0.000 1.012 172 E HN 0.184 nan 8.360 nan 0.000 0.475 173 G N 1.627 110.432 108.800 0.007 0.000 2.924 173 G HA2 0.068 4.030 3.960 0.003 0.000 0.273 173 G HA3 0.068 4.030 3.960 0.003 0.000 0.273 173 G C 0.346 175.252 174.900 0.009 0.000 0.734 173 G CA -0.354 44.750 45.100 0.007 0.000 2.065 173 G HN 0.006 nan 8.290 nan 0.000 0.580 174 V N 4.275 124.196 119.914 0.012 0.000 2.500 174 V HA -0.092 4.030 4.120 0.003 0.000 0.267 174 V C 1.195 177.299 176.094 0.017 0.000 0.977 174 V CA 0.042 62.352 62.300 0.018 0.000 1.151 174 V CB -0.933 30.903 31.823 0.021 0.000 1.013 174 V HN 0.477 nan 8.190 nan 0.000 0.467 175 I N 5.330 125.908 120.570 0.014 0.000 2.919 175 I HA 0.013 4.185 4.170 0.003 0.000 0.303 175 I C 1.119 177.244 176.117 0.014 0.000 1.221 175 I CA 0.775 62.080 61.300 0.009 0.000 1.444 175 I CB 0.069 38.069 38.000 0.001 0.000 1.331 175 I HN 0.728 nan 8.210 nan 0.000 0.572 176 T N 3.367 117.928 114.554 0.011 0.000 2.938 176 T HA 0.803 5.154 4.350 0.003 0.000 0.285 176 T C -0.517 174.187 174.700 0.006 0.000 1.028 176 T CA -0.872 61.237 62.100 0.015 0.000 1.005 176 T CB 2.189 71.067 68.868 0.017 0.000 1.157 176 T HN 0.496 nan 8.240 nan 0.000 0.550 177 V N 0.821 120.740 119.914 0.009 0.000 3.000 177 V HA 0.754 4.875 4.120 0.003 0.000 0.300 177 V C -1.959 174.139 176.094 0.007 0.000 1.251 177 V CA -0.345 61.956 62.300 0.001 0.000 0.972 177 V CB 1.756 33.572 31.823 -0.011 0.000 1.065 177 V HN 1.447 nan 8.190 nan 0.000 0.431 178 E N 2.536 122.738 120.200 0.003 0.000 2.435 178 E HA 0.437 4.788 4.350 0.003 0.000 0.277 178 E C -1.897 174.703 176.600 0.000 0.000 1.106 178 E CA -1.081 55.322 56.400 0.005 0.000 0.868 178 E CB 1.005 30.710 29.700 0.008 0.000 1.454 178 E HN 0.521 nan 8.360 nan 0.000 0.452 179 D N 0.017 120.417 120.400 0.001 0.000 2.424 179 D HA 0.437 5.078 4.640 0.003 0.000 0.244 179 D C 0.081 176.379 176.300 -0.003 0.000 1.134 179 D CA 0.681 54.681 54.000 -0.001 0.000 0.881 179 D CB 1.062 41.862 40.800 0.001 0.000 1.191 179 D HN 0.623 nan 8.370 nan 0.000 0.445 180 G N -0.743 108.054 108.800 -0.005 0.000 2.537 180 G HA2 0.441 4.403 3.960 0.003 0.000 0.323 180 G HA3 0.441 4.403 3.960 0.003 0.000 0.323 180 G C 0.634 175.530 174.900 -0.006 0.000 1.207 180 G CA -0.770 44.326 45.100 -0.007 0.000 0.976 180 G HN 0.482 nan 8.290 nan 0.000 0.487 181 T N -2.349 112.200 114.554 -0.007 0.000 3.188 181 T HA 0.363 4.715 4.350 0.003 0.000 0.250 181 T C 0.973 175.669 174.700 -0.007 0.000 1.077 181 T CA 0.278 62.373 62.100 -0.007 0.000 0.967 181 T CB 0.144 69.007 68.868 -0.008 0.000 1.006 181 T HN 0.695 nan 8.240 nan 0.000 0.552 182 G N 0.518 109.313 108.800 -0.007 0.000 2.434 182 G HA2 0.580 4.542 3.960 0.003 0.000 0.330 182 G HA3 0.580 4.542 3.960 0.003 0.000 0.330 182 G C 0.129 175.024 174.900 -0.007 0.000 1.155 182 G CA -1.051 44.045 45.100 -0.008 0.000 0.917 182 G HN 0.405 nan 8.290 nan 0.000 0.493 183 L N 0.814 122.032 121.223 -0.007 0.000 2.715 183 L HA 0.217 4.558 4.340 0.003 0.000 0.238 183 L C 0.006 176.871 176.870 -0.008 0.000 1.212 183 L CA -0.132 54.704 54.840 -0.007 0.000 1.017 183 L CB -0.889 41.166 42.059 -0.007 0.000 1.269 183 L HN 0.602 nan 8.230 nan 0.000 0.452 184 Q N -2.762 117.033 119.800 -0.008 0.000 2.903 184 Q HA 0.290 4.632 4.340 0.003 0.000 0.277 184 Q C -1.570 174.425 176.000 -0.009 0.000 0.933 184 Q CA -0.883 54.914 55.803 -0.009 0.000 0.822 184 Q CB 0.243 28.976 28.738 -0.009 0.000 1.693 184 Q HN -0.061 nan 8.270 nan 0.000 0.447 185 D N 0.452 120.846 120.400 -0.010 0.000 2.329 185 D HA 0.441 5.083 4.640 0.003 0.000 0.246 185 D C -0.739 175.555 176.300 -0.010 0.000 1.111 185 D CA -0.468 53.525 54.000 -0.010 0.000 0.941 185 D CB 0.951 41.743 40.800 -0.012 0.000 1.169 185 D HN 0.523 nan 8.370 nan 0.000 0.441 186 E N 1.250 121.443 120.200 -0.010 0.000 2.185 186 E HA 0.280 4.632 4.350 0.003 0.000 0.261 186 E C -1.435 175.158 176.600 -0.010 0.000 0.879 186 E CA -0.939 55.455 56.400 -0.010 0.000 0.756 186 E CB 1.095 30.789 29.700 -0.010 0.000 1.152 186 E HN 0.275 nan 8.360 nan 0.000 0.416 187 L N 4.513 125.730 121.223 -0.010 0.000 2.367 187 L HA 0.366 4.708 4.340 0.003 0.000 0.275 187 L C -0.697 176.168 176.870 -0.009 0.000 1.129 187 L CA 0.657 55.491 54.840 -0.010 0.000 0.839 187 L CB 0.931 42.984 42.059 -0.010 0.000 1.133 187 L HN 0.533 nan 8.230 nan 0.000 0.453 188 D N 2.950 123.344 120.400 -0.009 0.000 2.570 188 D HA 0.629 5.270 4.640 0.003 0.000 0.244 188 D C -1.744 174.551 176.300 -0.008 0.000 1.178 188 D CA -0.176 53.818 54.000 -0.009 0.000 0.881 188 D CB 2.433 43.227 40.800 -0.010 0.000 1.453 188 D HN 0.271 nan 8.370 nan 0.000 0.447 189 V N 1.337 121.246 119.914 -0.008 0.000 2.612 189 V HA 0.307 4.428 4.120 0.003 0.000 0.301 189 V C -0.242 175.847 176.094 -0.008 0.000 1.059 189 V CA -0.920 61.376 62.300 -0.007 0.000 0.886 189 V CB 1.861 33.681 31.823 -0.005 0.000 1.007 189 V HN 0.423 nan 8.190 nan 0.000 0.426 190 V N 4.482 124.391 119.914 -0.008 0.000 2.387 190 V HA 0.287 4.408 4.120 0.003 0.000 0.260 190 V C 0.294 176.385 176.094 -0.006 0.000 1.054 190 V CA -0.274 62.019 62.300 -0.010 0.000 0.967 190 V CB 0.629 32.444 31.823 -0.013 0.000 1.036 190 V HN 0.782 nan 8.190 nan 0.000 0.481 191 E N 4.019 124.215 120.200 -0.007 0.000 2.146 191 E HA 0.622 4.974 4.350 0.003 0.000 0.282 191 E C 0.530 177.129 176.600 -0.002 0.000 0.989 191 E CA 0.332 56.731 56.400 -0.003 0.000 0.799 191 E CB 1.723 31.421 29.700 -0.005 0.000 1.088 191 E HN 0.976 nan 8.360 nan 0.000 0.397 192 G N 2.440 111.243 108.800 0.005 0.000 2.619 192 G HA2 -0.195 3.767 3.960 0.003 0.000 0.686 192 G HA3 -0.195 3.767 3.960 0.003 0.000 0.686 192 G C -0.480 174.432 174.900 0.021 0.000 1.256 192 G CA -0.724 44.384 45.100 0.012 0.000 0.826 192 G HN 0.483 nan 8.290 nan 0.000 0.619 193 M N 1.367 120.992 119.600 0.041 0.000 2.156 193 M HA 0.406 4.887 4.480 0.003 0.000 0.345 193 M C 0.422 176.768 176.300 0.077 0.000 1.398 193 M CA -0.205 55.135 55.300 0.066 0.000 1.148 193 M CB 0.401 33.056 32.600 0.091 0.000 1.663 193 M HN 0.627 nan 8.290 nan 0.000 0.464 194 Q N 6.023 125.849 119.800 0.043 0.000 2.303 194 Q HA 0.414 4.756 4.340 0.003 0.000 0.257 194 Q C -1.517 174.521 176.000 0.063 0.000 0.941 194 Q CA -0.598 55.199 55.803 -0.010 0.000 0.931 194 Q CB 0.845 29.554 28.738 -0.048 0.000 1.215 194 Q HN 0.690 nan 8.270 nan 0.000 0.437 195 F N 0.824 120.770 119.950 -0.007 0.000 2.497 195 F HA 0.510 5.038 4.527 0.003 0.000 0.331 195 F C -0.435 175.359 175.800 -0.010 0.000 1.060 195 F CA -1.063 56.932 58.000 -0.009 0.000 0.989 195 F CB 1.059 40.055 39.000 -0.006 0.000 1.245 195 F HN 0.413 nan 8.300 nan 0.000 0.486 196 D N 0.918 121.475 120.400 0.262 0.000 2.676 196 D HA 0.285 4.926 4.640 0.003 0.000 0.239 196 D C -0.535 175.825 176.300 0.101 0.000 1.213 196 D CA 0.174 54.240 54.000 0.110 0.000 0.835 196 D CB -0.018 40.845 40.800 0.105 0.000 1.009 196 D HN 0.404 nan 8.370 nan 0.000 0.479 197 R N -0.602 119.930 120.500 0.054 0.000 2.629 197 R HA 0.605 4.947 4.340 0.003 0.000 0.266 197 R C -0.377 175.861 176.300 -0.103 0.000 1.051 197 R CA -0.683 55.443 56.100 0.044 0.000 0.895 197 R CB 1.693 32.119 30.300 0.210 0.000 1.246 197 R HN 0.164 nan 8.270 nan 0.000 0.459 198 G N 0.540 109.269 108.800 -0.118 0.000 2.753 198 G HA2 0.363 4.324 3.960 0.003 0.000 0.285 198 G HA3 0.363 4.324 3.960 0.003 0.000 0.285 198 G C -1.030 173.808 174.900 -0.102 0.000 1.344 198 G CA -0.612 44.359 45.100 -0.215 0.000 1.050 198 G HN 0.530 nan 8.290 nan 0.000 0.532 199 Y N -1.168 119.143 120.300 0.018 0.000 2.578 199 Y HA 0.335 4.887 4.550 0.003 0.000 0.339 199 Y C 1.035 176.979 175.900 0.074 0.000 1.231 199 Y CA -0.894 57.241 58.100 0.057 0.000 1.461 199 Y CB 0.423 38.912 38.460 0.049 0.000 1.323 199 Y HN 0.170 nan 8.280 nan 0.000 0.590 200 L N 1.746 123.171 121.223 0.337 0.000 2.592 200 L HA 0.176 4.518 4.340 0.003 0.000 0.227 200 L C 0.552 177.586 176.870 0.274 0.000 1.127 200 L CA 0.538 55.535 54.840 0.260 0.000 0.884 200 L CB 0.011 42.178 42.059 0.179 0.000 1.065 200 L HN 0.762 nan 8.230 nan 0.000 0.457 201 S N -0.659 115.216 115.700 0.292 0.000 2.649 201 S HA 0.379 4.850 4.470 0.003 0.000 0.274 201 S C -2.149 172.342 174.600 -0.181 0.000 1.176 201 S CA -0.899 57.403 58.200 0.170 0.000 0.988 201 S CB 1.623 64.948 63.200 0.210 0.000 1.071 201 S HN -0.149 nan 8.310 nan 0.000 0.478 202 P HA 0.076 nan 4.420 nan 0.000 0.240 202 P C 0.619 177.687 177.300 -0.387 0.000 1.190 202 P CA 0.412 63.099 63.100 -0.687 0.000 0.781 202 P CB -0.119 31.311 31.700 -0.450 0.000 0.931 203 Y N -1.420 118.817 120.300 -0.104 0.000 2.639 203 Y HA -0.006 4.546 4.550 0.003 0.000 0.297 203 Y C 1.979 177.915 175.900 0.059 0.000 1.151 203 Y CA 0.812 58.898 58.100 -0.023 0.000 1.335 203 Y CB -0.922 37.532 38.460 -0.010 0.000 0.994 203 Y HN -0.011 nan 8.280 nan 0.000 0.548 204 F N -0.309 119.615 119.950 -0.044 0.000 2.664 204 F HA 0.274 4.803 4.527 0.003 0.000 0.303 204 F C 0.324 176.067 175.800 -0.095 0.000 1.092 204 F CA -0.355 57.614 58.000 -0.051 0.000 1.305 204 F CB 0.260 39.238 39.000 -0.036 0.000 1.054 204 F HN -0.199 nan 8.300 nan 0.000 0.565 205 I N 3.486 123.989 120.570 -0.112 0.000 2.725 205 I HA -0.162 4.010 4.170 0.003 0.000 0.296 205 I C 1.267 177.331 176.117 -0.088 0.000 1.155 205 I CA 0.295 61.493 61.300 -0.170 0.000 1.450 205 I CB -0.108 37.790 38.000 -0.170 0.000 1.478 205 I HN 0.364 nan 8.210 nan 0.000 0.642 206 N N 5.824 124.450 118.700 -0.124 0.000 2.461 206 N HA -0.059 4.683 4.740 0.003 0.000 0.188 206 N C 0.080 175.563 175.510 -0.045 0.000 1.134 206 N CA 0.235 53.254 53.050 -0.051 0.000 0.878 206 N CB 0.398 38.857 38.487 -0.047 0.000 0.972 206 N HN 0.360 nan 8.380 nan 0.000 0.456 207 K N 1.304 121.669 120.400 -0.059 0.000 2.562 207 K HA 0.277 4.598 4.320 0.003 0.000 0.206 207 K C -2.077 174.504 176.600 -0.032 0.000 1.033 207 K CA -1.769 54.494 56.287 -0.039 0.000 1.029 207 K CB 1.878 34.354 32.500 -0.040 0.000 1.393 207 K HN -0.012 nan 8.250 nan 0.000 0.539 208 P HA -0.121 nan 4.420 nan 0.000 0.226 208 P C 0.352 177.643 177.300 -0.016 0.000 1.146 208 P CA 1.018 64.105 63.100 -0.021 0.000 0.773 208 P CB 0.460 32.151 31.700 -0.014 0.000 0.772 209 E N -1.490 118.702 120.200 -0.015 0.000 2.358 209 E HA -0.056 4.295 4.350 0.003 0.000 0.195 209 E C 1.585 178.178 176.600 -0.012 0.000 1.010 209 E CA 1.514 57.907 56.400 -0.012 0.000 0.856 209 E CB -0.661 29.033 29.700 -0.011 0.000 0.795 209 E HN 0.386 nan 8.360 nan 0.000 0.504 210 T N -6.068 108.478 114.554 -0.013 0.000 3.051 210 T HA 0.375 4.727 4.350 0.003 0.000 0.254 210 T C 1.550 176.247 174.700 -0.004 0.000 0.916 210 T CA 0.164 62.257 62.100 -0.011 0.000 0.894 210 T CB 0.705 69.564 68.868 -0.015 0.000 1.251 210 T HN 0.204 nan 8.240 nan 0.000 0.517 211 G N 1.551 110.349 108.800 -0.003 0.000 2.148 211 G HA2 0.169 4.131 3.960 0.003 0.000 0.203 211 G HA3 0.169 4.131 3.960 0.003 0.000 0.203 211 G C 0.186 175.113 174.900 0.045 0.000 0.993 211 G CA -0.118 44.995 45.100 0.023 0.000 0.661 211 G HN 1.207 nan 8.290 nan 0.000 0.518 212 A N -0.352 122.467 122.820 -0.003 0.000 2.304 212 A HA 0.842 5.163 4.320 0.003 0.000 0.301 212 A C 0.245 177.773 177.584 -0.094 0.000 1.132 212 A CA -0.143 51.884 52.037 -0.018 0.000 0.819 212 A CB 1.558 20.535 19.000 -0.037 0.000 1.094 212 A HN 1.143 nan 8.150 nan 0.000 0.492 213 V N 1.948 121.785 119.914 -0.128 0.000 2.483 213 V HA 0.407 4.528 4.120 0.003 0.000 0.295 213 V C -0.104 175.835 176.094 -0.260 0.000 1.035 213 V CA -0.398 61.704 62.300 -0.329 0.000 0.896 213 V CB 1.236 32.797 31.823 -0.437 0.000 0.986 213 V HN 0.969 nan 8.190 nan 0.000 0.447 214 E N 4.670 124.696 120.200 -0.290 0.000 2.234 214 E HA 0.678 5.029 4.350 0.003 0.000 0.266 214 E C -1.515 175.016 176.600 -0.115 0.000 0.877 214 E CA -0.660 55.648 56.400 -0.154 0.000 0.758 214 E CB 2.529 32.170 29.700 -0.099 0.000 1.170 214 E HN 0.511 nan 8.360 nan 0.000 0.415 215 L N 2.278 123.473 121.223 -0.045 0.000 2.381 215 L HA 0.524 4.865 4.340 0.003 0.000 0.274 215 L C -0.487 176.385 176.870 0.003 0.000 0.988 215 L CA -0.916 53.931 54.840 0.012 0.000 0.824 215 L CB 1.712 43.805 42.059 0.055 0.000 1.263 215 L HN 0.462 nan 8.230 nan 0.000 0.410 216 E N 1.516 121.716 120.200 0.001 0.000 2.199 216 E HA 0.364 4.716 4.350 0.003 0.000 0.269 216 E C 0.101 176.681 176.600 -0.033 0.000 0.899 216 E CA -0.459 55.933 56.400 -0.015 0.000 0.772 216 E CB 1.902 31.593 29.700 -0.014 0.000 1.155 216 E HN 0.491 nan 8.360 nan 0.000 0.408 217 S N 3.854 119.521 115.700 -0.056 0.000 3.559 217 S HA -0.101 4.371 4.470 0.003 0.000 0.369 217 S C -2.340 172.162 174.600 -0.163 0.000 0.987 217 S CA 0.398 58.530 58.200 -0.113 0.000 1.187 217 S CB -1.006 62.116 63.200 -0.129 0.000 0.914 217 S HN 0.502 nan 8.310 nan 0.000 0.480 218 P HA 0.312 nan 4.420 nan 0.000 0.275 218 P C 0.243 177.500 177.300 -0.071 0.000 1.227 218 P CA -0.369 62.710 63.100 -0.034 0.000 0.781 218 P CB 0.302 32.035 31.700 0.055 0.000 0.906 219 F N 1.976 121.953 119.950 0.045 0.000 2.406 219 F HA 0.371 4.899 4.527 0.003 0.000 0.327 219 F C 1.091 176.919 175.800 0.047 0.000 1.153 219 F CA 0.082 58.105 58.000 0.039 0.000 1.218 219 F CB 0.244 39.263 39.000 0.033 0.000 1.215 219 F HN 0.104 nan 8.300 nan 0.000 0.570 220 I N 3.089 123.812 120.570 0.255 0.000 2.571 220 I HA 0.308 4.479 4.170 0.003 0.000 0.289 220 I C -1.542 174.627 176.117 0.087 0.000 1.115 220 I CA -0.753 60.633 61.300 0.144 0.000 1.045 220 I CB 2.108 40.173 38.000 0.109 0.000 1.238 220 I HN 0.265 nan 8.210 nan 0.000 0.424 221 L N 7.591 128.847 121.223 0.055 0.000 2.365 221 L HA 0.689 5.030 4.340 0.003 0.000 0.273 221 L C -1.471 175.399 176.870 0.001 0.000 1.000 221 L CA -0.319 54.531 54.840 0.016 0.000 0.819 221 L CB 1.803 43.866 42.059 0.006 0.000 1.284 221 L HN 0.448 nan 8.230 nan 0.000 0.418 222 L N 5.042 126.255 121.223 -0.017 0.000 2.381 222 L HA 0.899 5.240 4.340 0.003 0.000 0.274 222 L C -0.642 176.211 176.870 -0.029 0.000 0.988 222 L CA -0.674 54.144 54.840 -0.036 0.000 0.824 222 L CB 1.787 43.814 42.059 -0.053 0.000 1.263 222 L HN 0.765 nan 8.230 nan 0.000 0.410 223 A N 1.126 123.929 122.820 -0.027 0.000 2.393 223 A HA 0.436 4.758 4.320 0.003 0.000 0.306 223 A C -0.134 177.438 177.584 -0.019 0.000 1.050 223 A CA -0.442 51.584 52.037 -0.018 0.000 0.724 223 A CB 1.691 20.687 19.000 -0.007 0.000 1.248 223 A HN 0.779 nan 8.150 nan 0.000 0.424 224 D N 1.090 121.480 120.400 -0.017 0.000 2.323 224 D HA 0.017 4.659 4.640 0.003 0.000 0.209 224 D C 0.748 177.048 176.300 0.000 0.000 0.973 224 D CA 1.154 55.146 54.000 -0.013 0.000 0.874 224 D CB 0.156 40.947 40.800 -0.015 0.000 0.930 224 D HN 0.668 nan 8.370 nan 0.000 0.521 225 K N -0.290 120.112 120.400 0.002 0.000 2.210 225 K HA 0.302 4.624 4.320 0.003 0.000 0.236 225 K C 0.011 176.619 176.600 0.013 0.000 1.016 225 K CA -1.029 55.263 56.287 0.009 0.000 0.913 225 K CB 0.999 33.503 32.500 0.007 0.000 1.141 225 K HN -0.158 nan 8.250 nan 0.000 0.462 226 K N 0.637 121.048 120.400 0.017 0.000 2.090 226 K HA 0.389 4.711 4.320 0.003 0.000 0.250 226 K C -0.730 175.881 176.600 0.018 0.000 1.004 226 K CA -0.725 55.575 56.287 0.022 0.000 0.919 226 K CB 0.682 33.197 32.500 0.026 0.000 1.045 226 K HN 0.577 nan 8.250 nan 0.000 0.471 227 I N 0.853 121.436 120.570 0.022 0.000 2.509 227 I HA 0.128 4.300 4.170 0.003 0.000 0.293 227 I C 0.302 176.431 176.117 0.019 0.000 1.020 227 I CA -0.515 60.796 61.300 0.018 0.000 1.088 227 I CB 2.116 40.128 38.000 0.019 0.000 1.267 227 I HN 0.875 nan 8.210 nan 0.000 0.430 228 S N 3.180 118.888 115.700 0.014 0.000 2.784 228 S HA 0.278 4.750 4.470 0.003 0.000 0.266 228 S C 0.132 174.737 174.600 0.008 0.000 1.079 228 S CA -0.060 58.148 58.200 0.013 0.000 0.989 228 S CB 0.249 63.457 63.200 0.012 0.000 0.926 228 S HN 0.739 nan 8.310 nan 0.000 0.497 229 N N 1.171 119.874 118.700 0.005 0.000 2.408 229 N HA 0.395 5.137 4.740 0.003 0.000 0.280 229 N C 0.069 175.579 175.510 -0.001 0.000 1.002 229 N CA -0.289 52.762 53.050 0.001 0.000 0.907 229 N CB 1.631 40.117 38.487 -0.000 0.000 1.161 229 N HN 0.043 nan 8.380 nan 0.000 0.488 230 I N 2.100 122.668 120.570 -0.003 0.000 2.916 230 I HA -0.104 4.068 4.170 0.003 0.000 0.267 230 I C 2.292 178.404 176.117 -0.008 0.000 1.263 230 I CA 0.864 62.161 61.300 -0.006 0.000 1.471 230 I CB -0.304 37.691 38.000 -0.009 0.000 1.089 230 I HN 0.573 nan 8.210 nan 0.000 0.468 231 R N 0.810 121.306 120.500 -0.007 0.000 2.140 231 R HA -0.234 4.108 4.340 0.003 0.000 0.250 231 R C 1.439 177.733 176.300 -0.009 0.000 1.150 231 R CA 1.957 58.052 56.100 -0.008 0.000 0.966 231 R CB -0.253 30.044 30.300 -0.006 0.000 0.869 231 R HN 0.493 nan 8.270 nan 0.000 0.445 232 E N -1.035 119.161 120.200 -0.007 0.000 2.463 232 E HA -0.058 4.293 4.350 0.003 0.000 0.191 232 E C 0.920 177.514 176.600 -0.011 0.000 1.083 232 E CA 0.144 56.538 56.400 -0.008 0.000 0.872 232 E CB 0.439 30.136 29.700 -0.005 0.000 0.966 232 E HN 0.335 nan 8.360 nan 0.000 0.491 233 M N -1.116 118.476 119.600 -0.013 0.000 2.060 233 M HA 0.106 4.587 4.480 0.003 0.000 0.273 233 M C 1.804 178.091 176.300 -0.022 0.000 1.139 233 M CA 0.209 55.500 55.300 -0.016 0.000 1.091 233 M CB -0.122 32.473 32.600 -0.009 0.000 1.860 233 M HN 0.108 nan 8.290 nan 0.000 0.638 234 L N 0.974 122.185 121.223 -0.019 0.000 2.051 234 L HA -0.227 4.115 4.340 0.003 0.000 0.214 234 L C -0.628 176.226 176.870 -0.026 0.000 1.076 234 L CA 2.003 56.831 54.840 -0.021 0.000 0.758 234 L CB -1.863 40.185 42.059 -0.017 0.000 0.890 234 L HN 0.170 nan 8.230 nan 0.000 0.433 235 P HA -0.146 nan 4.420 nan 0.000 0.215 235 P C 1.912 179.181 177.300 -0.052 0.000 1.157 235 P CA 1.194 64.273 63.100 -0.036 0.000 0.868 235 P CB 0.047 31.726 31.700 -0.035 0.000 0.788 236 V N -0.559 119.318 119.914 -0.062 0.000 2.343 236 V HA -0.217 3.905 4.120 0.003 0.000 0.247 236 V C 2.470 178.520 176.094 -0.075 0.000 1.051 236 V CA 1.464 63.708 62.300 -0.093 0.000 1.036 236 V CB -1.189 30.577 31.823 -0.094 0.000 0.654 236 V HN 0.078 nan 8.190 nan 0.000 0.451 237 L N -0.083 121.114 121.223 -0.043 0.000 1.989 237 L HA -0.246 4.096 4.340 0.003 0.000 0.211 237 L C 2.711 179.569 176.870 -0.019 0.000 1.071 237 L CA 2.250 57.075 54.840 -0.025 0.000 0.749 237 L CB -0.278 41.770 42.059 -0.019 0.000 0.890 237 L HN 0.404 nan 8.230 nan 0.000 0.431 238 E N -0.177 120.010 120.200 -0.022 0.000 2.106 238 E HA -0.184 4.168 4.350 0.003 0.000 0.192 238 E C 1.945 178.536 176.600 -0.015 0.000 0.984 238 E CA 1.372 57.763 56.400 -0.015 0.000 0.806 238 E CB -0.077 29.614 29.700 -0.016 0.000 0.750 238 E HN 0.460 nan 8.360 nan 0.000 0.458 239 A N -0.021 122.779 122.820 -0.033 0.000 1.902 239 A HA -0.120 4.202 4.320 0.003 0.000 0.217 239 A C 2.454 180.027 177.584 -0.018 0.000 1.181 239 A CA 1.593 53.606 52.037 -0.040 0.000 0.623 239 A CB -0.675 18.275 19.000 -0.084 0.000 0.818 239 A HN 0.204 nan 8.150 nan 0.000 0.443 240 V N -0.269 119.630 119.914 -0.026 0.000 2.453 240 V HA -0.178 3.943 4.120 0.003 0.000 0.247 240 V C 3.004 179.153 176.094 0.092 0.000 1.048 240 V CA 1.657 63.996 62.300 0.065 0.000 1.049 240 V CB -1.047 30.809 31.823 0.054 0.000 0.672 240 V HN 0.606 nan 8.190 nan 0.000 0.457 241 A N -0.107 122.740 122.820 0.045 0.000 1.933 241 A HA -0.237 4.085 4.320 0.003 0.000 0.218 241 A C 2.286 179.894 177.584 0.040 0.000 1.175 241 A CA 1.931 53.991 52.037 0.037 0.000 0.628 241 A CB -0.378 18.631 19.000 0.015 0.000 0.814 241 A HN 0.540 nan 8.150 nan 0.000 0.444 242 K N -0.405 120.017 120.400 0.037 0.000 2.057 242 K HA 0.021 4.342 4.320 0.003 0.000 0.206 242 K C 2.207 178.844 176.600 0.060 0.000 1.050 242 K CA 1.050 57.360 56.287 0.038 0.000 0.935 242 K CB -0.260 32.255 32.500 0.026 0.000 0.715 242 K HN 0.426 nan 8.250 nan 0.000 0.439 243 A N 0.311 123.190 122.820 0.097 0.000 2.014 243 A HA 0.053 4.374 4.320 0.003 0.000 0.218 243 A C 1.755 179.408 177.584 0.114 0.000 1.163 243 A CA 1.368 53.490 52.037 0.143 0.000 0.652 243 A CB -0.627 18.547 19.000 0.290 0.000 0.808 243 A HN 0.446 nan 8.150 nan 0.000 0.449 244 G N -1.138 107.723 108.800 0.101 0.000 2.184 244 G HA2 -0.301 3.660 3.960 0.003 0.000 0.264 244 G HA3 -0.301 3.660 3.960 0.003 0.000 0.264 244 G C 0.303 175.239 174.900 0.061 0.000 0.975 244 G CA 0.845 45.985 45.100 0.067 0.000 0.642 244 G HN 0.624 nan 8.290 nan 0.000 0.536 245 K N 1.024 121.472 120.400 0.080 0.000 2.154 245 K HA 0.495 4.817 4.320 0.003 0.000 0.264 245 K C -2.037 174.623 176.600 0.100 0.000 1.008 245 K CA -1.776 54.516 56.287 0.008 0.000 0.937 245 K CB 0.867 33.226 32.500 -0.235 0.000 1.002 245 K HN 0.051 nan 8.250 nan 0.000 0.469 246 P HA 0.094 nan 4.420 nan 0.000 0.274 246 P C -1.341 176.082 177.300 0.205 0.000 1.260 246 P CA -0.452 62.731 63.100 0.138 0.000 0.793 246 P CB 0.464 32.241 31.700 0.128 0.000 1.048 247 L N 0.465 121.815 121.223 0.212 0.000 2.482 247 L HA 0.605 4.946 4.340 0.003 0.000 0.263 247 L C -1.924 175.062 176.870 0.194 0.000 0.957 247 L CA -0.880 54.095 54.840 0.226 0.000 0.836 247 L CB 1.891 44.069 42.059 0.199 0.000 1.324 247 L HN 0.112 nan 8.230 nan 0.000 0.406 248 L N 5.144 126.477 121.223 0.183 0.000 2.296 248 L HA 0.695 5.037 4.340 0.003 0.000 0.286 248 L C -1.204 175.747 176.870 0.134 0.000 1.023 248 L CA -0.022 54.922 54.840 0.173 0.000 0.812 248 L CB 1.343 43.512 42.059 0.185 0.000 1.223 248 L HN 0.572 nan 8.230 nan 0.000 0.421 249 I N 6.437 127.080 120.570 0.123 0.000 2.312 249 I HA 0.373 4.545 4.170 0.003 0.000 0.290 249 I C -0.276 175.894 176.117 0.089 0.000 1.008 249 I CA 0.035 61.386 61.300 0.085 0.000 1.226 249 I CB 1.057 39.099 38.000 0.071 0.000 1.371 249 I HN 0.417 nan 8.210 nan 0.000 0.468 250 I N 6.269 126.866 120.570 0.045 0.000 2.328 250 I HA 0.718 4.890 4.170 0.003 0.000 0.287 250 I C 0.187 176.305 176.117 0.001 0.000 1.012 250 I CA -0.310 60.998 61.300 0.013 0.000 1.195 250 I CB 1.027 38.965 38.000 -0.102 0.000 1.350 250 I HN 0.667 nan 8.210 nan 0.000 0.464 251 A N 4.734 127.568 122.820 0.024 0.000 2.485 251 A HA 0.400 4.722 4.320 0.003 0.000 0.292 251 A C 0.879 178.479 177.584 0.027 0.000 1.147 251 A CA -0.584 51.464 52.037 0.019 0.000 0.750 251 A CB 1.506 20.523 19.000 0.028 0.000 1.331 251 A HN 0.790 nan 8.150 nan 0.000 0.419 252 E N -0.259 119.956 120.200 0.024 0.000 2.086 252 E HA -0.217 4.135 4.350 0.003 0.000 0.200 252 E C -0.129 176.499 176.600 0.047 0.000 1.012 252 E CA 1.975 58.396 56.400 0.035 0.000 0.812 252 E CB 0.109 29.827 29.700 0.031 0.000 0.743 252 E HN 0.610 nan 8.360 nan 0.000 0.453 253 D N -1.880 118.547 120.400 0.045 0.000 2.622 253 D HA 0.302 4.944 4.640 0.003 0.000 0.255 253 D C -1.838 174.492 176.300 0.050 0.000 1.246 253 D CA -0.551 53.480 54.000 0.053 0.000 0.795 253 D CB 2.344 43.174 40.800 0.050 0.000 1.369 253 D HN -0.081 nan 8.370 nan 0.000 0.425 254 V N 1.672 121.621 119.914 0.058 0.000 2.623 254 V HA 0.583 4.705 4.120 0.003 0.000 0.304 254 V C -0.092 176.034 176.094 0.053 0.000 1.054 254 V CA -0.599 61.733 62.300 0.054 0.000 0.882 254 V CB 1.684 33.544 31.823 0.062 0.000 1.002 254 V HN 0.669 nan 8.190 nan 0.000 0.424 255 E N 2.966 123.191 120.200 0.041 0.000 2.391 255 E HA 0.835 5.186 4.350 0.003 0.000 0.256 255 E C 0.351 176.966 176.600 0.025 0.000 0.975 255 E CA -0.398 56.023 56.400 0.036 0.000 0.881 255 E CB 1.417 31.137 29.700 0.034 0.000 1.728 255 E HN 1.267 nan 8.360 nan 0.000 0.446 256 G N 0.911 109.723 108.800 0.020 0.000 2.569 256 G HA2 -0.383 3.579 3.960 0.003 0.000 0.259 256 G HA3 -0.383 3.579 3.960 0.003 0.000 0.259 256 G C 0.554 175.457 174.900 0.006 0.000 1.263 256 G CA 0.778 45.885 45.100 0.012 0.000 0.928 256 G HN 0.836 nan 8.290 nan 0.000 0.572 257 E N 0.232 120.433 120.200 0.001 0.000 2.347 257 E HA 0.393 4.745 4.350 0.003 0.000 0.196 257 E C 2.574 179.171 176.600 -0.005 0.000 1.008 257 E CA 2.079 58.476 56.400 -0.005 0.000 0.852 257 E CB -0.542 29.154 29.700 -0.007 0.000 0.783 257 E HN 1.289 nan 8.360 nan 0.000 0.505 258 A N 1.431 124.251 122.820 0.001 0.000 1.865 258 A HA -0.134 4.187 4.320 0.003 0.000 0.217 258 A C 2.179 179.767 177.584 0.006 0.000 1.191 258 A CA 1.575 53.615 52.037 0.004 0.000 0.623 258 A CB -0.886 18.120 19.000 0.010 0.000 0.826 258 A HN 0.319 nan 8.150 nan 0.000 0.444 259 L N -0.267 120.965 121.223 0.015 0.000 2.012 259 L HA -0.094 4.247 4.340 0.003 0.000 0.210 259 L C 2.736 179.607 176.870 0.001 0.000 1.073 259 L CA 2.311 57.164 54.840 0.022 0.000 0.748 259 L CB -0.855 41.226 42.059 0.038 0.000 0.891 259 L HN 0.379 nan 8.230 nan 0.000 0.431 260 A N -1.072 121.742 122.820 -0.010 0.000 1.865 260 A HA -0.263 4.059 4.320 0.003 0.000 0.217 260 A C 2.360 179.920 177.584 -0.041 0.000 1.191 260 A CA 2.814 54.832 52.037 -0.031 0.000 0.623 260 A CB -1.483 17.500 19.000 -0.029 0.000 0.826 260 A HN 0.625 nan 8.150 nan 0.000 0.444 261 T N -1.340 113.195 114.554 -0.032 0.000 2.821 261 T HA -0.056 4.295 4.350 0.003 0.000 0.267 261 T C 1.833 176.506 174.700 -0.046 0.000 1.046 261 T CA 1.402 63.480 62.100 -0.037 0.000 1.139 261 T CB -0.591 68.261 68.868 -0.027 0.000 0.871 261 T HN 0.286 nan 8.240 nan 0.000 0.454 262 L N 0.622 121.822 121.223 -0.039 0.000 2.017 262 L HA -0.053 4.288 4.340 0.003 0.000 0.208 262 L C 2.987 179.799 176.870 -0.097 0.000 1.073 262 L CA 0.953 55.762 54.840 -0.052 0.000 0.745 262 L CB -0.738 41.310 42.059 -0.018 0.000 0.894 262 L HN 0.153 nan 8.230 nan 0.000 0.432 263 V N -0.673 119.192 119.914 -0.081 0.000 2.332 263 V HA -0.257 3.865 4.120 0.003 0.000 0.248 263 V C 2.403 178.419 176.094 -0.131 0.000 1.055 263 V CA 1.567 63.801 62.300 -0.110 0.000 1.038 263 V CB -0.210 31.566 31.823 -0.077 0.000 0.651 263 V HN 0.198 nan 8.190 nan 0.000 0.450 264 V N 0.321 120.173 119.914 -0.103 0.000 2.358 264 V HA -0.219 3.902 4.120 0.003 0.000 0.246 264 V C 2.193 178.231 176.094 -0.093 0.000 1.047 264 V CA 2.025 64.269 62.300 -0.093 0.000 1.035 264 V CB -0.767 31.013 31.823 -0.072 0.000 0.658 264 V HN 0.595 nan 8.190 nan 0.000 0.452 265 N N -0.249 118.396 118.700 -0.092 0.000 2.453 265 N HA -0.111 4.630 4.740 0.003 0.000 0.183 265 N C 1.760 177.195 175.510 -0.124 0.000 1.041 265 N CA 1.656 54.654 53.050 -0.087 0.000 0.900 265 N CB 0.040 38.487 38.487 -0.067 0.000 0.961 265 N HN 0.498 nan 8.380 nan 0.000 0.443 266 T N 1.245 115.680 114.554 -0.198 0.000 2.735 266 T HA -0.002 4.350 4.350 0.003 0.000 0.256 266 T C 1.943 176.528 174.700 -0.192 0.000 1.042 266 T CA 0.419 62.337 62.100 -0.304 0.000 1.147 266 T CB -0.028 68.467 68.868 -0.622 0.000 0.865 266 T HN 0.148 nan 8.240 nan 0.000 0.421 267 M N 0.704 120.213 119.600 -0.150 0.000 2.202 267 M HA -0.046 4.435 4.480 0.003 0.000 0.262 267 M C 1.889 178.153 176.300 -0.059 0.000 1.063 267 M CA 1.456 56.704 55.300 -0.087 0.000 1.097 267 M CB 0.058 32.604 32.600 -0.091 0.000 1.382 267 M HN -0.068 nan 8.290 nan 0.000 0.413 268 R N 0.139 120.602 120.500 -0.062 0.000 2.388 268 R HA 0.204 4.545 4.340 0.003 0.000 0.247 268 R C 0.541 176.820 176.300 -0.034 0.000 0.931 268 R CA 0.666 56.741 56.100 -0.042 0.000 1.082 268 R CB -0.637 29.638 30.300 -0.040 0.000 1.135 268 R HN 0.512 nan 8.270 nan 0.000 0.525 269 G N 0.943 109.718 108.800 -0.041 0.000 2.198 269 G HA2 -0.213 3.748 3.960 0.003 0.000 0.257 269 G HA3 -0.213 3.748 3.960 0.003 0.000 0.257 269 G C 0.504 175.391 174.900 -0.020 0.000 1.042 269 G CA 0.377 45.462 45.100 -0.024 0.000 0.791 269 G HN 0.256 nan 8.290 nan 0.000 0.502 270 I N -0.714 119.837 120.570 -0.032 0.000 2.429 270 I HA 0.181 4.352 4.170 0.003 0.000 0.247 270 I C 1.414 177.524 176.117 -0.012 0.000 1.099 270 I CA 1.869 63.157 61.300 -0.021 0.000 1.422 270 I CB -0.942 37.042 38.000 -0.026 0.000 1.112 270 I HN 0.649 nan 8.210 nan 0.000 0.430 271 V N -1.963 117.933 119.914 -0.028 0.000 3.000 271 V HA 0.403 4.524 4.120 0.003 0.000 0.300 271 V C -0.326 175.739 176.094 -0.049 0.000 1.251 271 V CA -1.355 60.940 62.300 -0.009 0.000 0.972 271 V CB 2.008 33.838 31.823 0.010 0.000 1.065 271 V HN 0.028 nan 8.190 nan 0.000 0.431 272 K N 2.620 123.033 120.400 0.022 0.000 2.166 272 K HA 0.430 4.752 4.320 0.003 0.000 0.273 272 K C -0.254 176.401 176.600 0.091 0.000 1.095 272 K CA 0.000 56.334 56.287 0.079 0.000 0.985 272 K CB 0.751 33.432 32.500 0.302 0.000 1.172 272 K HN 0.878 nan 8.250 nan 0.000 0.401 273 V N 0.028 119.882 119.914 -0.101 0.000 2.417 273 V HA 0.766 4.887 4.120 0.003 0.000 0.291 273 V C -0.196 175.967 176.094 0.114 0.000 1.024 273 V CA -1.044 61.273 62.300 0.029 0.000 0.861 273 V CB 1.480 33.294 31.823 -0.014 0.000 0.985 273 V HN 0.555 nan 8.190 nan 0.000 0.436 274 A N 3.780 126.776 122.820 0.293 0.000 2.340 274 A HA 1.037 5.359 4.320 0.003 0.000 0.331 274 A C 0.020 177.737 177.584 0.222 0.000 1.140 274 A CA -0.262 51.987 52.037 0.353 0.000 0.801 274 A CB 1.706 20.928 19.000 0.371 0.000 1.234 274 A HN 2.184 nan 8.150 nan 0.000 0.469 275 A N 0.709 123.658 122.820 0.215 0.000 2.414 275 A HA 0.798 5.120 4.320 0.003 0.000 0.306 275 A C -0.478 177.223 177.584 0.195 0.000 1.054 275 A CA -0.079 52.061 52.037 0.172 0.000 0.724 275 A CB 1.331 20.410 19.000 0.131 0.000 1.267 275 A HN 2.296 nan 8.150 nan 0.000 0.418 276 V N -0.779 119.243 119.914 0.180 0.000 3.049 276 V HA 0.641 4.763 4.120 0.003 0.000 0.309 276 V C -0.652 175.533 176.094 0.151 0.000 1.148 276 V CA -1.270 61.144 62.300 0.191 0.000 0.990 276 V CB 1.674 33.660 31.823 0.272 0.000 1.039 276 V HN 0.861 nan 8.190 nan 0.000 0.430 277 K N 2.166 122.649 120.400 0.138 0.000 2.295 277 K HA 0.671 4.993 4.320 0.003 0.000 0.270 277 K C 0.333 177.003 176.600 0.117 0.000 1.011 277 K CA 0.251 56.603 56.287 0.109 0.000 0.953 277 K CB 1.345 33.902 32.500 0.095 0.000 0.956 277 K HN 1.116 nan 8.250 nan 0.000 0.477 278 A N 4.134 126.993 122.820 0.065 0.000 2.407 278 A HA 0.249 4.571 4.320 0.003 0.000 0.248 278 A C -1.974 175.638 177.584 0.047 0.000 1.082 278 A CA -1.175 50.871 52.037 0.015 0.000 0.785 278 A CB -0.345 18.644 19.000 -0.019 0.000 1.020 278 A HN 0.483 nan 8.150 nan 0.000 0.489 279 P HA 0.427 nan 4.420 nan 0.000 0.274 279 P C 0.772 178.065 177.300 -0.012 0.000 1.237 279 P CA 1.281 64.418 63.100 0.061 0.000 0.793 279 P CB 0.795 32.548 31.700 0.089 0.000 0.977 280 G N 1.330 110.110 108.800 -0.034 0.000 2.512 280 G HA2 -0.015 3.947 3.960 0.003 0.000 0.254 280 G HA3 -0.015 3.947 3.960 0.003 0.000 0.254 280 G C -0.864 174.005 174.900 -0.050 0.000 1.199 280 G CA 0.130 45.092 45.100 -0.231 0.000 0.941 280 G HN 0.814 nan 8.290 nan 0.000 0.569 281 F N -3.174 116.790 119.950 0.023 0.000 2.740 281 F HA 0.632 5.160 4.527 0.003 0.000 0.312 281 F C 0.765 176.575 175.800 0.017 0.000 1.121 281 F CA 0.283 58.296 58.000 0.022 0.000 0.977 281 F CB 0.417 39.434 39.000 0.028 0.000 1.265 281 F HN 2.515 nan 8.300 nan 0.000 0.443 282 G N 1.812 110.758 108.800 0.243 0.000 2.578 282 G HA2 -0.278 3.683 3.960 0.003 0.000 0.275 282 G HA3 -0.278 3.683 3.960 0.003 0.000 0.275 282 G C 0.183 175.111 174.900 0.045 0.000 1.271 282 G CA 0.620 45.803 45.100 0.138 0.000 0.941 282 G HN 0.979 nan 8.290 nan 0.000 0.564 283 D N 0.126 120.540 120.400 0.023 0.000 2.350 283 D HA -0.030 4.612 4.640 0.003 0.000 0.216 283 D C 2.269 178.536 176.300 -0.054 0.000 0.968 283 D CA 0.753 54.745 54.000 -0.013 0.000 0.894 283 D CB -0.157 40.639 40.800 -0.007 0.000 0.909 283 D HN 0.475 nan 8.370 nan 0.000 0.520 284 R N 0.695 121.136 120.500 -0.097 0.000 2.159 284 R HA -0.125 4.216 4.340 0.003 0.000 0.237 284 R C 2.152 178.359 176.300 -0.155 0.000 1.131 284 R CA 0.842 56.834 56.100 -0.181 0.000 0.982 284 R CB 0.080 30.155 30.300 -0.375 0.000 0.868 284 R HN 0.095 nan 8.270 nan 0.000 0.453 285 R N 0.923 121.358 120.500 -0.109 0.000 2.088 285 R HA -0.179 4.162 4.340 0.003 0.000 0.232 285 R C 1.950 178.208 176.300 -0.071 0.000 1.136 285 R CA 2.148 58.203 56.100 -0.074 0.000 0.926 285 R CB -0.104 30.178 30.300 -0.029 0.000 0.837 285 R HN 0.135 nan 8.270 nan 0.000 0.429 286 K N -0.041 120.327 120.400 -0.054 0.000 2.059 286 K HA -0.220 4.102 4.320 0.003 0.000 0.212 286 K C 2.154 178.719 176.600 -0.059 0.000 1.050 286 K CA 1.843 58.101 56.287 -0.049 0.000 0.927 286 K CB -0.332 32.147 32.500 -0.035 0.000 0.714 286 K HN 0.302 nan 8.250 nan 0.000 0.447 287 A N 1.302 124.082 122.820 -0.066 0.000 1.865 287 A HA -0.184 4.138 4.320 0.003 0.000 0.217 287 A C 2.148 179.688 177.584 -0.073 0.000 1.191 287 A CA 1.915 53.911 52.037 -0.069 0.000 0.623 287 A CB -0.453 18.499 19.000 -0.080 0.000 0.826 287 A HN 0.228 nan 8.150 nan 0.000 0.444 288 M N -1.593 117.955 119.600 -0.088 0.000 2.388 288 M HA 0.079 4.560 4.480 0.003 0.000 0.265 288 M C 2.034 178.270 176.300 -0.107 0.000 1.088 288 M CA 0.507 55.754 55.300 -0.087 0.000 1.134 288 M CB -0.152 32.394 32.600 -0.089 0.000 1.384 288 M HN 0.400 nan 8.290 nan 0.000 0.447 289 L N 0.845 121.999 121.223 -0.115 0.000 2.093 289 L HA -0.175 4.167 4.340 0.003 0.000 0.208 289 L C 2.453 179.263 176.870 -0.100 0.000 1.085 289 L CA 1.912 56.673 54.840 -0.132 0.000 0.755 289 L CB -0.566 41.427 42.059 -0.110 0.000 0.904 289 L HN 0.225 nan 8.230 nan 0.000 0.435 290 Q N -0.465 119.291 119.800 -0.073 0.000 2.167 290 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 290 Q C 1.703 177.674 176.000 -0.049 0.000 0.970 290 Q CA 1.725 57.495 55.803 -0.054 0.000 0.855 290 Q CB -0.202 28.509 28.738 -0.044 0.000 0.911 290 Q HN 0.536 nan 8.270 nan 0.000 0.438 291 D N -0.209 120.159 120.400 -0.054 0.000 2.097 291 D HA -0.145 4.496 4.640 0.003 0.000 0.195 291 D C 1.813 178.090 176.300 -0.037 0.000 0.989 291 D CA 1.292 55.268 54.000 -0.040 0.000 0.827 291 D CB -0.193 40.586 40.800 -0.036 0.000 0.966 291 D HN 0.368 nan 8.370 nan 0.000 0.456 292 I N 1.280 121.811 120.570 -0.065 0.000 2.179 292 I HA -0.258 3.913 4.170 0.003 0.000 0.242 292 I C 2.529 178.619 176.117 -0.045 0.000 1.088 292 I CA 1.064 62.322 61.300 -0.070 0.000 1.357 292 I CB -0.277 37.617 38.000 -0.178 0.000 1.051 292 I HN -0.077 nan 8.210 nan 0.000 0.409 293 A N 0.422 123.211 122.820 -0.051 0.000 1.865 293 A HA -0.222 4.099 4.320 0.003 0.000 0.217 293 A C 2.382 179.958 177.584 -0.013 0.000 1.191 293 A CA 2.649 54.668 52.037 -0.031 0.000 0.623 293 A CB -1.154 17.825 19.000 -0.035 0.000 0.826 293 A HN 0.400 nan 8.150 nan 0.000 0.444 294 T N -0.218 114.327 114.554 -0.015 0.000 2.985 294 T HA -0.022 4.329 4.350 0.003 0.000 0.266 294 T C 1.759 176.459 174.700 -0.000 0.000 1.076 294 T CA 1.098 63.193 62.100 -0.007 0.000 1.135 294 T CB -0.226 68.635 68.868 -0.010 0.000 0.890 294 T HN 0.293 nan 8.240 nan 0.000 0.480 295 L N 2.170 123.394 121.223 0.000 0.000 2.046 295 L HA -0.080 4.261 4.340 0.003 0.000 0.208 295 L C 2.523 179.402 176.870 0.016 0.000 1.077 295 L CA 2.130 56.976 54.840 0.010 0.000 0.747 295 L CB -0.953 41.114 42.059 0.015 0.000 0.896 295 L HN 0.384 nan 8.230 nan 0.000 0.432 296 T N -4.745 109.820 114.554 0.018 0.000 3.037 296 T HA 0.373 4.725 4.350 0.003 0.000 0.252 296 T C 1.420 176.140 174.700 0.033 0.000 1.073 296 T CA 0.376 62.494 62.100 0.029 0.000 1.091 296 T CB 0.201 69.091 68.868 0.037 0.000 0.935 296 T HN 0.613 nan 8.240 nan 0.000 0.488 297 G N 0.443 109.257 108.800 0.025 0.000 2.163 297 G HA2 0.055 4.017 3.960 0.003 0.000 0.213 297 G HA3 0.055 4.017 3.960 0.003 0.000 0.213 297 G C 0.322 175.238 174.900 0.026 0.000 0.991 297 G CA -0.280 44.836 45.100 0.026 0.000 0.653 297 G HN 0.973 nan 8.290 nan 0.000 0.518 298 G N -0.722 108.091 108.800 0.021 0.000 2.488 298 G HA2 0.655 4.617 3.960 0.003 0.000 0.318 298 G HA3 0.655 4.617 3.960 0.003 0.000 0.318 298 G C 0.164 175.064 174.900 -0.000 0.000 1.188 298 G CA 0.405 45.514 45.100 0.016 0.000 0.944 298 G HN 0.466 nan 8.290 nan 0.000 0.495 299 T N -0.598 113.952 114.554 -0.006 0.000 2.882 299 T HA 0.426 4.777 4.350 0.003 0.000 0.287 299 T C -0.064 174.625 174.700 -0.019 0.000 1.014 299 T CA -0.108 61.984 62.100 -0.013 0.000 1.049 299 T CB 1.540 70.399 68.868 -0.015 0.000 1.001 299 T HN 0.256 nan 8.240 nan 0.000 0.525 300 V N 2.550 122.450 119.914 -0.022 0.000 2.487 300 V HA 0.404 4.526 4.120 0.003 0.000 0.298 300 V C -0.381 175.699 176.094 -0.023 0.000 1.028 300 V CA -0.830 61.453 62.300 -0.027 0.000 0.860 300 V CB 1.495 33.298 31.823 -0.033 0.000 0.991 300 V HN 0.658 nan 8.190 nan 0.000 0.427 301 I N 3.803 124.360 120.570 -0.022 0.000 2.365 301 I HA 0.518 4.690 4.170 0.003 0.000 0.291 301 I C 0.398 176.506 176.117 -0.016 0.000 1.004 301 I CA 0.766 62.056 61.300 -0.017 0.000 1.311 301 I CB 1.721 39.712 38.000 -0.016 0.000 1.401 301 I HN 0.646 nan 8.210 nan 0.000 0.491 302 S N 4.292 119.985 115.700 -0.013 0.000 2.619 302 S HA 0.288 4.760 4.470 0.003 0.000 0.280 302 S C 0.622 175.218 174.600 -0.006 0.000 1.150 302 S CA -0.612 57.582 58.200 -0.009 0.000 0.978 302 S CB 1.008 64.202 63.200 -0.010 0.000 1.041 302 S HN 0.746 nan 8.310 nan 0.000 0.485 303 E N 2.480 122.677 120.200 -0.004 0.000 2.268 303 E HA -0.084 4.268 4.350 0.003 0.000 0.195 303 E C 0.958 177.558 176.600 -0.001 0.000 0.995 303 E CA 0.911 57.309 56.400 -0.002 0.000 0.836 303 E CB 0.129 29.829 29.700 0.000 0.000 0.763 303 E HN 0.771 nan 8.360 nan 0.000 0.491 304 E N 0.136 120.336 120.200 -0.001 0.000 2.409 304 E HA -0.121 4.231 4.350 0.003 0.000 0.198 304 E C 1.506 178.105 176.600 -0.002 0.000 1.024 304 E CA 0.756 57.156 56.400 -0.000 0.000 0.861 304 E CB -0.020 29.680 29.700 0.001 0.000 0.788 304 E HN 0.531 nan 8.360 nan 0.000 0.521 305 I N -4.449 116.119 120.570 -0.004 0.000 3.707 305 I HA 0.476 4.647 4.170 0.003 0.000 0.330 305 I C 0.867 176.981 176.117 -0.005 0.000 1.572 305 I CA -0.082 61.215 61.300 -0.005 0.000 1.104 305 I CB 0.648 38.644 38.000 -0.007 0.000 1.240 305 I HN 0.010 nan 8.210 nan 0.000 0.475 306 G N 1.751 110.549 108.800 -0.004 0.000 2.175 306 G HA2 -0.234 3.728 3.960 0.003 0.000 0.244 306 G HA3 -0.234 3.728 3.960 0.003 0.000 0.244 306 G C 0.091 174.987 174.900 -0.005 0.000 0.982 306 G CA -0.080 45.017 45.100 -0.004 0.000 0.641 306 G HN 0.408 nan 8.290 nan 0.000 0.527 307 M N 1.730 121.326 119.600 -0.006 0.000 2.105 307 M HA 0.315 4.796 4.480 0.003 0.000 0.350 307 M C 0.497 176.793 176.300 -0.007 0.000 1.308 307 M CA -0.001 55.294 55.300 -0.008 0.000 1.108 307 M CB 0.629 33.223 32.600 -0.010 0.000 1.622 307 M HN 0.214 nan 8.290 nan 0.000 0.468 308 E N 1.594 121.789 120.200 -0.007 0.000 2.390 308 E HA -0.010 4.342 4.350 0.003 0.000 0.261 308 E C 0.483 177.077 176.600 -0.010 0.000 1.076 308 E CA -0.316 56.079 56.400 -0.007 0.000 0.905 308 E CB 1.133 30.828 29.700 -0.007 0.000 0.984 308 E HN 0.530 nan 8.360 nan 0.000 0.427 309 L N 2.616 123.833 121.223 -0.010 0.000 2.418 309 L HA -0.045 4.297 4.340 0.003 0.000 0.218 309 L C 1.571 178.431 176.870 -0.017 0.000 1.125 309 L CA 1.322 56.154 54.840 -0.013 0.000 0.835 309 L CB -0.241 41.812 42.059 -0.010 0.000 0.953 309 L HN 0.569 nan 8.230 nan 0.000 0.454 310 E N 0.542 120.733 120.200 -0.015 0.000 2.108 310 E HA -0.325 4.027 4.350 0.003 0.000 0.203 310 E C 1.430 178.017 176.600 -0.022 0.000 1.022 310 E CA 1.975 58.365 56.400 -0.017 0.000 0.823 310 E CB -0.216 29.475 29.700 -0.014 0.000 0.744 310 E HN 0.610 nan 8.360 nan 0.000 0.456 311 K N 0.421 120.808 120.400 -0.021 0.000 2.437 311 K HA 0.350 4.672 4.320 0.003 0.000 0.198 311 K C 0.166 176.748 176.600 -0.030 0.000 1.024 311 K CA 0.087 56.359 56.287 -0.024 0.000 1.148 311 K CB 0.629 33.118 32.500 -0.019 0.000 0.860 311 K HN -0.036 nan 8.250 nan 0.000 0.515 312 A N 1.344 124.143 122.820 -0.035 0.000 2.483 312 A HA 0.325 4.646 4.320 0.003 0.000 0.238 312 A C 0.371 177.917 177.584 -0.062 0.000 1.070 312 A CA 0.308 52.318 52.037 -0.045 0.000 0.770 312 A CB 0.170 19.142 19.000 -0.046 0.000 1.008 312 A HN 0.599 nan 8.150 nan 0.000 0.497 313 T N -1.386 113.123 114.554 -0.076 0.000 2.696 313 T HA 0.492 4.844 4.350 0.003 0.000 0.291 313 T C 0.704 175.322 174.700 -0.137 0.000 1.095 313 T CA -0.598 61.446 62.100 -0.093 0.000 1.026 313 T CB 0.293 69.124 68.868 -0.062 0.000 1.390 313 T HN 0.358 nan 8.240 nan 0.000 0.513 314 L N 0.210 121.343 121.223 -0.151 0.000 2.549 314 L HA 0.039 4.381 4.340 0.003 0.000 0.230 314 L C 2.587 179.416 176.870 -0.069 0.000 1.162 314 L CA 1.136 55.874 54.840 -0.170 0.000 0.834 314 L CB -0.617 41.369 42.059 -0.121 0.000 0.947 314 L HN 0.740 nan 8.230 nan 0.000 0.452 315 E N 0.778 120.949 120.200 -0.048 0.000 2.106 315 E HA -0.189 4.163 4.350 0.003 0.000 0.192 315 E C 1.577 178.168 176.600 -0.015 0.000 0.984 315 E CA 1.348 57.737 56.400 -0.019 0.000 0.806 315 E CB 0.069 29.758 29.700 -0.018 0.000 0.750 315 E HN 0.410 nan 8.360 nan 0.000 0.458 316 D N -0.555 119.824 120.400 -0.036 0.000 2.354 316 D HA 0.023 4.664 4.640 0.003 0.000 0.209 316 D C 0.034 176.326 176.300 -0.015 0.000 1.015 316 D CA 0.043 54.027 54.000 -0.026 0.000 0.867 316 D CB 0.416 41.193 40.800 -0.038 0.000 0.933 316 D HN 0.211 nan 8.370 nan 0.000 0.520 317 L N 1.934 123.144 121.223 -0.023 0.000 2.385 317 L HA 0.239 4.580 4.340 0.003 0.000 0.281 317 L C 1.254 178.201 176.870 0.128 0.000 1.106 317 L CA -0.554 54.303 54.840 0.028 0.000 0.856 317 L CB 1.038 43.041 42.059 -0.093 0.000 1.186 317 L HN -0.146 nan 8.230 nan 0.000 0.453 318 G N 3.353 112.214 108.800 0.103 0.000 2.594 318 G HA2 0.343 4.305 3.960 0.003 0.000 0.243 318 G HA3 0.343 4.305 3.960 0.003 0.000 0.243 318 G C -0.515 174.474 174.900 0.147 0.000 1.229 318 G CA -0.226 44.934 45.100 0.100 0.000 0.843 318 G HN 0.652 nan 8.290 nan 0.000 0.578 319 Q N -1.115 118.745 119.800 0.101 0.000 2.501 319 Q HA 0.671 5.012 4.340 0.003 0.000 0.288 319 Q C -0.613 175.407 176.000 0.033 0.000 1.051 319 Q CA -0.850 54.992 55.803 0.065 0.000 0.788 319 Q CB 2.585 31.342 28.738 0.031 0.000 1.469 319 Q HN 0.870 nan 8.270 nan 0.000 0.416 320 A N 0.340 123.165 122.820 0.009 0.000 2.602 320 A HA 0.410 4.732 4.320 0.003 0.000 0.290 320 A C -0.295 177.280 177.584 -0.016 0.000 1.114 320 A CA -0.546 51.495 52.037 0.008 0.000 0.683 320 A CB 1.525 20.543 19.000 0.030 0.000 1.281 320 A HN 0.738 nan 8.150 nan 0.000 0.416 321 K N -0.476 119.918 120.400 -0.011 0.000 2.001 321 K HA -0.002 4.320 4.320 0.003 0.000 0.208 321 K C 0.738 177.327 176.600 -0.017 0.000 1.048 321 K CA 1.528 57.803 56.287 -0.020 0.000 0.932 321 K CB 0.026 32.518 32.500 -0.014 0.000 0.715 321 K HN 0.576 nan 8.250 nan 0.000 0.437 322 R N -0.135 120.362 120.500 -0.005 0.000 2.651 322 R HA 0.360 4.702 4.340 0.003 0.000 0.278 322 R C -1.989 174.316 176.300 0.008 0.000 1.010 322 R CA -0.698 55.400 56.100 -0.004 0.000 0.896 322 R CB 2.287 32.581 30.300 -0.010 0.000 1.211 322 R HN -0.039 nan 8.270 nan 0.000 0.456 323 V N 4.021 123.941 119.914 0.010 0.000 2.709 323 V HA 0.541 4.663 4.120 0.003 0.000 0.308 323 V C -0.904 175.181 176.094 -0.014 0.000 1.062 323 V CA -0.718 61.593 62.300 0.018 0.000 0.901 323 V CB 2.146 34.005 31.823 0.060 0.000 1.003 323 V HN 0.515 nan 8.190 nan 0.000 0.425 324 V N 6.004 125.897 119.914 -0.035 0.000 2.531 324 V HA 0.591 4.713 4.120 0.003 0.000 0.301 324 V C -0.542 175.505 176.094 -0.079 0.000 1.034 324 V CA -0.408 61.857 62.300 -0.058 0.000 0.865 324 V CB 1.871 33.661 31.823 -0.055 0.000 0.995 324 V HN 0.704 nan 8.190 nan 0.000 0.424 325 I N 4.830 125.364 120.570 -0.061 0.000 2.509 325 I HA 0.570 4.742 4.170 0.003 0.000 0.293 325 I C -0.166 175.969 176.117 0.031 0.000 1.020 325 I CA -0.394 60.882 61.300 -0.039 0.000 1.088 325 I CB 2.170 40.190 38.000 0.034 0.000 1.267 325 I HN 0.878 nan 8.210 nan 0.000 0.430 326 N N 3.909 122.582 118.700 -0.045 0.000 3.201 326 N HA 0.343 5.085 4.740 0.003 0.000 0.344 326 N C 0.199 175.387 175.510 -0.537 0.000 1.465 326 N CA -0.935 52.076 53.050 -0.066 0.000 0.731 326 N CB 0.648 39.088 38.487 -0.078 0.000 1.677 326 N HN 0.368 nan 8.380 nan 0.000 0.631 327 K N -1.219 118.812 120.400 -0.615 0.000 2.439 327 K HA 0.012 4.333 4.320 0.003 0.000 0.197 327 K C -0.445 175.875 176.600 -0.467 0.000 1.041 327 K CA 1.085 56.857 56.287 -0.858 0.000 0.970 327 K CB -0.076 32.188 32.500 -0.393 0.000 0.773 327 K HN 0.542 nan 8.250 nan 0.000 0.479 328 D N -0.762 119.454 120.400 -0.307 0.000 2.348 328 D HA 0.002 4.644 4.640 0.003 0.000 0.283 328 D C 0.265 176.464 176.300 -0.169 0.000 1.096 328 D CA 0.416 54.305 54.000 -0.186 0.000 0.863 328 D CB 1.216 41.941 40.800 -0.125 0.000 1.465 328 D HN 0.218 nan 8.370 nan 0.000 0.515 329 T N -1.204 113.224 114.554 -0.211 0.000 2.841 329 T HA 0.619 4.970 4.350 0.003 0.000 0.296 329 T C -0.695 173.788 174.700 -0.362 0.000 1.166 329 T CA -0.523 61.420 62.100 -0.260 0.000 1.007 329 T CB 2.580 71.333 68.868 -0.192 0.000 1.253 329 T HN -0.268 nan 8.240 nan 0.000 0.511 330 T N 1.645 115.836 114.554 -0.606 0.000 2.928 330 T HA 0.606 4.958 4.350 0.003 0.000 0.296 330 T C -0.772 173.616 174.700 -0.521 0.000 1.000 330 T CA -0.586 61.120 62.100 -0.657 0.000 0.989 330 T CB 1.707 69.897 68.868 -1.130 0.000 1.005 330 T HN 0.810 nan 8.240 nan 0.000 0.442 331 T N 3.792 118.202 114.554 -0.239 0.000 2.795 331 T HA 0.599 4.951 4.350 0.003 0.000 0.282 331 T C 0.076 174.760 174.700 -0.027 0.000 0.980 331 T CA -0.521 61.516 62.100 -0.106 0.000 1.012 331 T CB 0.479 69.304 68.868 -0.071 0.000 0.936 331 T HN 0.418 nan 8.240 nan 0.000 0.457 332 I N 3.828 124.424 120.570 0.044 0.000 2.354 332 I HA 0.473 4.645 4.170 0.003 0.000 0.292 332 I C -0.377 175.766 176.117 0.043 0.000 0.989 332 I CA -0.778 60.567 61.300 0.075 0.000 1.188 332 I CB 1.327 39.411 38.000 0.141 0.000 1.342 332 I HN 0.441 nan 8.210 nan 0.000 0.457 333 I N 5.285 125.872 120.570 0.028 0.000 2.410 333 I HA 0.256 4.427 4.170 0.003 0.000 0.286 333 I C -0.682 175.444 176.117 0.014 0.000 1.009 333 I CA -0.305 61.004 61.300 0.015 0.000 1.111 333 I CB 1.395 39.397 38.000 0.003 0.000 1.262 333 I HN 0.651 nan 8.210 nan 0.000 0.443 334 D N 4.679 125.088 120.400 0.014 0.000 2.800 334 D HA -0.105 4.537 4.640 0.003 0.000 0.248 334 D C 0.345 176.653 176.300 0.013 0.000 1.091 334 D CA 0.861 54.866 54.000 0.010 0.000 0.746 334 D CB -0.302 40.499 40.800 0.002 0.000 1.062 334 D HN 0.833 nan 8.370 nan 0.000 0.431 335 G N -0.041 108.771 108.800 0.020 0.000 2.398 335 G HA2 0.322 4.283 3.960 0.003 0.000 0.246 335 G HA3 0.322 4.283 3.960 0.003 0.000 0.246 335 G C 1.381 176.292 174.900 0.018 0.000 1.289 335 G CA -0.292 44.822 45.100 0.024 0.000 0.869 335 G HN 0.312 nan 8.290 nan 0.000 0.543 336 V N 2.831 122.757 119.914 0.020 0.000 2.951 336 V HA 0.060 4.182 4.120 0.003 0.000 0.255 336 V C 2.165 178.270 176.094 0.018 0.000 1.088 336 V CA 1.115 63.425 62.300 0.018 0.000 1.109 336 V CB -0.868 30.967 31.823 0.021 0.000 0.724 336 V HN 0.819 nan 8.190 nan 0.000 0.471 337 G N 0.400 109.212 108.800 0.020 0.000 2.559 337 G HA2 0.161 4.123 3.960 0.003 0.000 0.235 337 G HA3 0.161 4.123 3.960 0.003 0.000 0.235 337 G C -0.321 174.586 174.900 0.011 0.000 1.266 337 G CA -0.284 44.826 45.100 0.016 0.000 0.847 337 G HN 0.474 nan 8.290 nan 0.000 0.583 338 E N 0.295 120.501 120.200 0.009 0.000 2.415 338 E HA 0.097 4.449 4.350 0.003 0.000 0.263 338 E C 1.109 177.712 176.600 0.005 0.000 0.995 338 E CA -0.014 56.391 56.400 0.007 0.000 0.915 338 E CB 1.263 30.966 29.700 0.006 0.000 0.951 338 E HN 0.664 nan 8.360 nan 0.000 0.449 339 E N 3.556 123.759 120.200 0.005 0.000 2.086 339 E HA -0.303 4.049 4.350 0.003 0.000 0.200 339 E C 1.721 178.323 176.600 0.002 0.000 1.012 339 E CA 2.120 58.522 56.400 0.004 0.000 0.812 339 E CB -0.191 29.512 29.700 0.003 0.000 0.743 339 E HN 0.618 nan 8.360 nan 0.000 0.453 340 A N 0.372 123.193 122.820 0.002 0.000 1.933 340 A HA -0.021 4.301 4.320 0.003 0.000 0.218 340 A C 2.400 179.983 177.584 -0.000 0.000 1.175 340 A CA 2.074 54.111 52.037 0.001 0.000 0.628 340 A CB -0.887 18.114 19.000 0.001 0.000 0.814 340 A HN 0.400 nan 8.150 nan 0.000 0.444 341 A N -0.060 122.760 122.820 0.000 0.000 1.898 341 A HA -0.010 4.312 4.320 0.003 0.000 0.216 341 A C 2.091 179.673 177.584 -0.002 0.000 1.181 341 A CA 1.370 53.406 52.037 -0.001 0.000 0.620 341 A CB -0.545 18.455 19.000 -0.000 0.000 0.819 341 A HN 0.481 nan 8.150 nan 0.000 0.442 342 I N -0.475 120.094 120.570 -0.001 0.000 2.179 342 I HA -0.326 3.845 4.170 0.003 0.000 0.242 342 I C 2.815 178.931 176.117 -0.002 0.000 1.088 342 I CA 1.620 62.919 61.300 -0.001 0.000 1.357 342 I CB -0.477 37.524 38.000 0.002 0.000 1.051 342 I HN 0.415 nan 8.210 nan 0.000 0.409 343 Q N 0.474 120.274 119.800 -0.001 0.000 2.084 343 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 343 Q C 2.388 178.386 176.000 -0.003 0.000 0.978 343 Q CA 1.630 57.432 55.803 -0.002 0.000 0.844 343 Q CB -0.456 28.281 28.738 -0.001 0.000 0.898 343 Q HN 0.666 nan 8.270 nan 0.000 0.426 344 G N 0.994 109.792 108.800 -0.004 0.000 2.422 344 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 344 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 344 G C 1.524 176.420 174.900 -0.007 0.000 1.146 344 G CA 0.328 45.425 45.100 -0.005 0.000 0.769 344 G HN 0.076 nan 8.290 nan 0.000 0.547 345 R N 0.392 120.887 120.500 -0.008 0.000 2.073 345 R HA -0.028 4.313 4.340 0.003 0.000 0.234 345 R C 2.728 179.021 176.300 -0.011 0.000 1.134 345 R CA 1.282 57.376 56.100 -0.011 0.000 0.952 345 R CB -0.990 29.303 30.300 -0.012 0.000 0.850 345 R HN 0.290 nan 8.270 nan 0.000 0.433 346 V N 1.195 121.104 119.914 -0.009 0.000 2.343 346 V HA -0.228 3.893 4.120 0.003 0.000 0.247 346 V C 2.573 178.662 176.094 -0.008 0.000 1.051 346 V CA 1.837 64.132 62.300 -0.008 0.000 1.036 346 V CB -0.898 30.922 31.823 -0.005 0.000 0.654 346 V HN 0.422 nan 8.190 nan 0.000 0.451 347 A N -0.967 121.848 122.820 -0.007 0.000 1.902 347 A HA -0.315 4.006 4.320 0.003 0.000 0.217 347 A C 2.254 179.832 177.584 -0.009 0.000 1.181 347 A CA 2.125 54.158 52.037 -0.007 0.000 0.623 347 A CB -0.547 18.449 19.000 -0.005 0.000 0.818 347 A HN 0.591 nan 8.150 nan 0.000 0.443 348 Q N -0.465 119.328 119.800 -0.011 0.000 2.124 348 Q HA -0.132 4.209 4.340 0.003 0.000 0.202 348 Q C 1.952 177.942 176.000 -0.017 0.000 0.977 348 Q CA 1.530 57.325 55.803 -0.013 0.000 0.850 348 Q CB -0.225 28.504 28.738 -0.014 0.000 0.901 348 Q HN 0.757 nan 8.270 nan 0.000 0.429 349 I N 0.040 120.599 120.570 -0.018 0.000 2.252 349 I HA -0.281 3.891 4.170 0.003 0.000 0.245 349 I C 2.697 178.803 176.117 -0.019 0.000 1.102 349 I CA 0.990 62.277 61.300 -0.022 0.000 1.385 349 I CB -0.405 37.581 38.000 -0.023 0.000 1.064 349 I HN 0.206 nan 8.210 nan 0.000 0.414 350 R N 0.866 121.358 120.500 -0.013 0.000 2.083 350 R HA -0.254 4.088 4.340 0.003 0.000 0.237 350 R C 2.427 178.720 176.300 -0.011 0.000 1.137 350 R CA 1.820 57.914 56.100 -0.010 0.000 0.951 350 R CB -0.341 29.955 30.300 -0.006 0.000 0.851 350 R HN 0.376 nan 8.270 nan 0.000 0.434 351 Q N 0.889 120.683 119.800 -0.011 0.000 2.096 351 Q HA -0.229 4.112 4.340 0.003 0.000 0.204 351 Q C 1.757 177.749 176.000 -0.014 0.000 0.982 351 Q CA 1.924 57.720 55.803 -0.011 0.000 0.850 351 Q CB -0.102 28.630 28.738 -0.010 0.000 0.901 351 Q HN 0.549 nan 8.270 nan 0.000 0.422 352 Q N -0.269 119.520 119.800 -0.019 0.000 2.291 352 Q HA -0.046 4.295 4.340 0.003 0.000 0.205 352 Q C 2.093 178.077 176.000 -0.027 0.000 0.970 352 Q CA 1.065 56.852 55.803 -0.025 0.000 0.876 352 Q CB 0.049 28.768 28.738 -0.032 0.000 0.935 352 Q HN 0.458 nan 8.270 nan 0.000 0.455 353 I N 0.171 120.727 120.570 -0.023 0.000 2.480 353 I HA -0.151 4.020 4.170 0.003 0.000 0.251 353 I C 1.984 178.093 176.117 -0.012 0.000 1.124 353 I CA 0.604 61.891 61.300 -0.021 0.000 1.444 353 I CB -0.066 37.924 38.000 -0.017 0.000 1.098 353 I HN 0.069 nan 8.210 nan 0.000 0.428 354 E N 1.565 121.760 120.200 -0.009 0.000 2.268 354 E HA -0.182 4.170 4.350 0.003 0.000 0.195 354 E C 0.772 177.370 176.600 -0.004 0.000 0.995 354 E CA 0.938 57.335 56.400 -0.005 0.000 0.836 354 E CB -0.072 29.626 29.700 -0.004 0.000 0.763 354 E HN 0.698 nan 8.360 nan 0.000 0.491 355 E N -0.451 119.745 120.200 -0.007 0.000 3.575 355 E HA 0.471 4.822 4.350 0.003 0.000 0.201 355 E C -0.409 176.185 176.600 -0.010 0.000 0.999 355 E CA -0.373 56.023 56.400 -0.006 0.000 1.315 355 E CB 0.590 30.287 29.700 -0.005 0.000 1.146 355 E HN -0.065 nan 8.360 nan 0.000 0.453 356 A N 1.269 124.081 122.820 -0.013 0.000 2.546 356 A HA 0.094 4.416 4.320 0.003 0.000 0.243 356 A C 1.464 179.041 177.584 -0.012 0.000 1.063 356 A CA 0.482 52.507 52.037 -0.019 0.000 0.757 356 A CB 0.170 19.156 19.000 -0.024 0.000 0.991 356 A HN 0.480 nan 8.150 nan 0.000 0.503 357 T N -0.293 114.253 114.554 -0.014 0.000 3.072 357 T HA 0.226 4.578 4.350 0.003 0.000 0.266 357 T C 0.690 175.394 174.700 0.006 0.000 1.127 357 T CA 0.862 62.959 62.100 -0.004 0.000 1.107 357 T CB -0.737 68.127 68.868 -0.005 0.000 0.910 357 T HN 1.802 nan 8.240 nan 0.000 0.513 358 S N -0.991 114.714 115.700 0.008 0.000 2.656 358 S HA 0.266 4.738 4.470 0.003 0.000 0.265 358 S C -0.419 174.200 174.600 0.031 0.000 1.132 358 S CA -0.676 57.539 58.200 0.025 0.000 0.819 358 S CB 0.720 63.947 63.200 0.046 0.000 1.119 358 S HN -0.043 nan 8.310 nan 0.000 0.476 359 D N -0.016 120.413 120.400 0.048 0.000 2.117 359 D HA -0.096 4.546 4.640 0.003 0.000 0.197 359 D C 1.220 177.583 176.300 0.104 0.000 0.987 359 D CA 1.586 55.618 54.000 0.053 0.000 0.829 359 D CB -0.201 40.623 40.800 0.040 0.000 0.961 359 D HN 0.571 nan 8.370 nan 0.000 0.460 360 Y N 2.078 122.374 120.300 -0.008 0.000 2.616 360 Y HA -0.085 4.466 4.550 0.003 0.000 0.296 360 Y C 1.431 177.332 175.900 0.001 0.000 1.154 360 Y CA 0.666 58.766 58.100 0.000 0.000 1.325 360 Y CB 0.002 38.468 38.460 0.010 0.000 1.007 360 Y HN -0.109 nan 8.280 nan 0.000 0.542 361 D N -0.748 119.592 120.400 -0.099 0.000 2.240 361 D HA -0.044 4.597 4.640 0.003 0.000 0.206 361 D C 2.032 178.269 176.300 -0.106 0.000 0.963 361 D CA 0.477 54.387 54.000 -0.150 0.000 0.863 361 D CB 0.045 40.796 40.800 -0.082 0.000 0.973 361 D HN 0.370 nan 8.370 nan 0.000 0.501 362 R N 1.274 121.744 120.500 -0.051 0.000 2.096 362 R HA -0.147 4.194 4.340 0.003 0.000 0.240 362 R C 2.198 178.472 176.300 -0.043 0.000 1.139 362 R CA 1.261 57.341 56.100 -0.033 0.000 0.952 362 R CB -0.191 30.102 30.300 -0.011 0.000 0.854 362 R HN 0.318 nan 8.270 nan 0.000 0.436 363 E N 0.914 121.090 120.200 -0.040 0.000 2.001 363 E HA -0.225 4.126 4.350 0.003 0.000 0.195 363 E C 1.921 178.449 176.600 -0.119 0.000 1.002 363 E CA 1.610 57.993 56.400 -0.029 0.000 0.819 363 E CB -0.144 29.613 29.700 0.095 0.000 0.769 363 E HN 0.382 nan 8.360 nan 0.000 0.454 364 K N 0.851 121.069 120.400 -0.304 0.000 2.442 364 K HA -0.075 4.246 4.320 0.003 0.000 0.198 364 K C 1.794 178.283 176.600 -0.186 0.000 1.042 364 K CA 0.760 56.859 56.287 -0.313 0.000 0.958 364 K CB 0.164 32.326 32.500 -0.563 0.000 0.766 364 K HN 0.053 nan 8.250 nan 0.000 0.474 365 L N 1.862 123.001 121.223 -0.140 0.000 2.145 365 L HA -0.064 4.277 4.340 0.003 0.000 0.201 365 L C 2.825 179.660 176.870 -0.058 0.000 1.075 365 L CA 1.627 56.413 54.840 -0.090 0.000 0.773 365 L CB -1.231 40.782 42.059 -0.075 0.000 0.936 365 L HN 0.508 nan 8.230 nan 0.000 0.451 366 Q N 0.069 119.842 119.800 -0.045 0.000 2.224 366 Q HA -0.200 4.142 4.340 0.003 0.000 0.203 366 Q C 1.453 177.446 176.000 -0.012 0.000 0.970 366 Q CA 1.193 56.984 55.803 -0.019 0.000 0.865 366 Q CB -0.323 28.412 28.738 -0.005 0.000 0.922 366 Q HN 0.464 nan 8.270 nan 0.000 0.445 367 E N 0.792 120.981 120.200 -0.019 0.000 2.208 367 E HA -0.222 4.129 4.350 0.003 0.000 0.202 367 E C 1.895 178.489 176.600 -0.011 0.000 1.014 367 E CA 1.621 58.015 56.400 -0.010 0.000 0.819 367 E CB 0.023 29.707 29.700 -0.026 0.000 0.735 367 E HN 0.453 nan 8.360 nan 0.000 0.469 368 R N -0.339 120.148 120.500 -0.023 0.000 2.265 368 R HA -0.006 4.336 4.340 0.003 0.000 0.194 368 R C 2.448 178.743 176.300 -0.010 0.000 0.931 368 R CA 0.576 56.665 56.100 -0.019 0.000 1.032 368 R CB 0.264 30.543 30.300 -0.035 0.000 0.980 368 R HN 0.123 nan 8.270 nan 0.000 0.497 369 V N -1.909 118.000 119.914 -0.008 0.000 2.453 369 V HA -0.000 4.121 4.120 0.003 0.000 0.247 369 V C 2.234 178.329 176.094 0.002 0.000 1.048 369 V CA 1.641 63.939 62.300 -0.004 0.000 1.049 369 V CB -0.745 31.076 31.823 -0.004 0.000 0.672 369 V HN 0.174 nan 8.190 nan 0.000 0.457 370 A N 0.780 123.603 122.820 0.006 0.000 1.933 370 A HA -0.172 4.149 4.320 0.003 0.000 0.218 370 A C 2.268 179.858 177.584 0.011 0.000 1.175 370 A CA 2.048 54.090 52.037 0.009 0.000 0.628 370 A CB -0.620 18.387 19.000 0.011 0.000 0.814 370 A HN 0.627 nan 8.150 nan 0.000 0.444 371 K N -0.703 119.705 120.400 0.014 0.000 2.362 371 K HA 0.051 4.373 4.320 0.003 0.000 0.200 371 K C 0.703 177.315 176.600 0.020 0.000 1.046 371 K CA 0.794 57.094 56.287 0.022 0.000 0.952 371 K CB -0.164 32.354 32.500 0.030 0.000 0.753 371 K HN 0.484 nan 8.250 nan 0.000 0.466 372 L N -0.480 120.750 121.223 0.011 0.000 2.906 372 L HA 0.243 4.585 4.340 0.003 0.000 0.255 372 L C 0.772 177.646 176.870 0.007 0.000 1.166 372 L CA -0.433 54.412 54.840 0.009 0.000 0.977 372 L CB 0.494 42.555 42.059 0.003 0.000 1.313 372 L HN 0.006 nan 8.230 nan 0.000 0.549 373 A N 0.151 122.976 122.820 0.007 0.000 3.033 373 A HA 0.568 4.889 4.320 0.003 0.000 0.223 373 A C 1.472 179.060 177.584 0.006 0.000 1.797 373 A CA 0.393 52.433 52.037 0.006 0.000 0.856 373 A CB -0.570 18.433 19.000 0.005 0.000 1.798 373 A HN 0.156 nan 8.150 nan 0.000 0.629 374 G N -1.732 107.071 108.800 0.005 0.000 2.882 374 G HA2 0.478 4.439 3.960 0.003 0.000 0.206 374 G HA3 0.478 4.439 3.960 0.003 0.000 0.206 374 G C 0.714 175.616 174.900 0.004 0.000 1.155 374 G CA 1.102 46.204 45.100 0.004 0.000 0.800 374 G HN 1.983 nan 8.290 nan 0.000 0.524 375 G N -2.021 106.782 108.800 0.006 0.000 2.353 375 G HA2 0.232 4.194 3.960 0.003 0.000 0.424 375 G HA3 0.232 4.194 3.960 0.003 0.000 0.424 375 G C -1.444 173.459 174.900 0.006 0.000 1.320 375 G CA -0.439 44.664 45.100 0.005 0.000 0.995 375 G HN 0.627 nan 8.290 nan 0.000 0.580 376 V N 1.055 120.972 119.914 0.005 0.000 2.326 376 V HA 0.699 4.820 4.120 0.003 0.000 0.281 376 V C 0.897 176.992 176.094 0.002 0.000 1.015 376 V CA -0.016 62.287 62.300 0.005 0.000 0.823 376 V CB 0.762 32.589 31.823 0.007 0.000 1.009 376 V HN 1.797 nan 8.190 nan 0.000 0.436 377 A N 5.099 127.920 122.820 0.002 0.000 2.388 377 A HA 0.771 5.093 4.320 0.003 0.000 0.257 377 A C -0.359 177.224 177.584 -0.001 0.000 1.095 377 A CA -0.262 51.775 52.037 -0.001 0.000 0.791 377 A CB 0.787 19.786 19.000 -0.001 0.000 1.029 377 A HN 0.757 nan 8.150 nan 0.000 0.489 378 V N 3.330 123.242 119.914 -0.004 0.000 2.686 378 V HA 0.348 4.469 4.120 0.003 0.000 0.306 378 V C -0.493 175.597 176.094 -0.007 0.000 1.065 378 V CA -0.188 62.110 62.300 -0.004 0.000 0.894 378 V CB 1.677 33.496 31.823 -0.005 0.000 1.004 378 V HN 0.745 nan 8.190 nan 0.000 0.424 379 I N 4.362 124.927 120.570 -0.008 0.000 2.307 379 I HA 0.373 4.545 4.170 0.003 0.000 0.289 379 I C 0.146 176.258 176.117 -0.009 0.000 1.021 379 I CA -0.444 60.849 61.300 -0.011 0.000 1.224 379 I CB 1.134 39.124 38.000 -0.016 0.000 1.376 379 I HN 0.537 nan 8.210 nan 0.000 0.470 380 K N 6.222 126.616 120.400 -0.009 0.000 2.250 380 K HA 0.360 4.681 4.320 0.003 0.000 0.280 380 K C -0.587 176.007 176.600 -0.009 0.000 1.098 380 K CA -0.524 55.758 56.287 -0.008 0.000 0.916 380 K CB 1.112 33.607 32.500 -0.009 0.000 1.209 380 K HN 0.328 nan 8.250 nan 0.000 0.461 381 V N 2.454 122.363 119.914 -0.009 0.000 2.572 381 V HA 0.154 4.276 4.120 0.003 0.000 0.291 381 V C 0.921 177.010 176.094 -0.008 0.000 1.039 381 V CA -0.295 61.999 62.300 -0.009 0.000 1.055 381 V CB 1.064 32.882 31.823 -0.009 0.000 0.969 381 V HN 0.878 nan 8.190 nan 0.000 0.482 382 G N 2.950 111.744 108.800 -0.009 0.000 2.415 382 G HA2 0.796 4.758 3.960 0.003 0.000 0.327 382 G HA3 0.796 4.758 3.960 0.003 0.000 0.327 382 G C -0.670 174.225 174.900 -0.008 0.000 1.182 382 G CA 0.004 45.099 45.100 -0.009 0.000 0.924 382 G HN 1.284 nan 8.290 nan 0.000 0.470 383 A N 0.392 123.207 122.820 -0.008 0.000 2.590 383 A HA 0.759 5.081 4.320 0.003 0.000 0.294 383 A C 0.459 178.038 177.584 -0.007 0.000 1.046 383 A CA 0.333 52.365 52.037 -0.007 0.000 0.684 383 A CB 0.726 19.722 19.000 -0.007 0.000 1.279 383 A HN 1.810 nan 8.150 nan 0.000 0.415 384 A N 0.423 123.238 122.820 -0.007 0.000 1.911 384 A HA 0.431 4.752 4.320 0.003 0.000 0.212 384 A C 1.388 178.967 177.584 -0.007 0.000 1.189 384 A CA 2.144 54.177 52.037 -0.007 0.000 0.639 384 A CB -0.604 18.392 19.000 -0.007 0.000 0.839 384 A HN 1.963 nan 8.150 nan 0.000 0.449 385 T N -3.690 110.859 114.554 -0.007 0.000 2.936 385 T HA 0.452 4.803 4.350 0.003 0.000 0.282 385 T C 0.591 175.287 174.700 -0.007 0.000 1.003 385 T CA -0.048 62.047 62.100 -0.008 0.000 1.005 385 T CB 1.893 70.756 68.868 -0.009 0.000 1.097 385 T HN 0.274 nan 8.240 nan 0.000 0.532 386 E N -0.200 119.996 120.200 -0.007 0.000 2.112 386 E HA -0.097 4.255 4.350 0.003 0.000 0.190 386 E C 2.180 178.776 176.600 -0.006 0.000 0.979 386 E CA 1.118 57.515 56.400 -0.005 0.000 0.814 386 E CB -0.091 29.606 29.700 -0.005 0.000 0.762 386 E HN 0.631 nan 8.360 nan 0.000 0.460 387 V N -0.744 119.164 119.914 -0.010 0.000 2.490 387 V HA -0.211 3.910 4.120 0.003 0.000 0.250 387 V C 2.118 178.207 176.094 -0.008 0.000 1.061 387 V CA 2.200 64.494 62.300 -0.011 0.000 1.064 387 V CB -0.602 31.212 31.823 -0.015 0.000 0.670 387 V HN 0.200 nan 8.190 nan 0.000 0.461 388 E N -0.219 119.976 120.200 -0.008 0.000 2.072 388 E HA -0.213 4.139 4.350 0.003 0.000 0.190 388 E C 2.123 178.720 176.600 -0.006 0.000 0.982 388 E CA 1.404 57.799 56.400 -0.007 0.000 0.803 388 E CB -0.171 29.524 29.700 -0.008 0.000 0.755 388 E HN 0.556 nan 8.360 nan 0.000 0.453 389 M N 1.246 120.843 119.600 -0.005 0.000 2.149 389 M HA -0.170 4.312 4.480 0.003 0.000 0.261 389 M C 1.774 178.074 176.300 -0.001 0.000 1.064 389 M CA 1.708 57.007 55.300 -0.003 0.000 1.102 389 M CB 0.011 32.610 32.600 -0.002 0.000 1.369 389 M HN -0.089 nan 8.290 nan 0.000 0.408 390 K N -0.349 120.052 120.400 0.000 0.000 2.002 390 K HA -0.223 4.099 4.320 0.003 0.000 0.209 390 K C 1.843 178.445 176.600 0.003 0.000 1.048 390 K CA 1.884 58.173 56.287 0.004 0.000 0.930 390 K CB -0.250 32.252 32.500 0.004 0.000 0.714 390 K HN 0.572 nan 8.250 nan 0.000 0.438 391 E N 1.225 121.425 120.200 -0.000 0.000 2.072 391 E HA -0.213 4.138 4.350 0.003 0.000 0.190 391 E C 1.814 178.412 176.600 -0.003 0.000 0.982 391 E CA 1.412 57.811 56.400 -0.001 0.000 0.803 391 E CB -0.128 29.570 29.700 -0.003 0.000 0.755 391 E HN 0.004 nan 8.360 nan 0.000 0.453 392 K N 1.216 121.613 120.400 -0.006 0.000 2.009 392 K HA -0.142 4.179 4.320 0.003 0.000 0.210 392 K C 2.174 178.768 176.600 -0.010 0.000 1.049 392 K CA 2.150 58.432 56.287 -0.009 0.000 0.929 392 K CB -0.300 32.195 32.500 -0.009 0.000 0.714 392 K HN 0.176 nan 8.250 nan 0.000 0.440 393 K N -0.612 119.784 120.400 -0.006 0.000 2.148 393 K HA -0.050 4.271 4.320 0.003 0.000 0.204 393 K C 1.852 178.449 176.600 -0.004 0.000 1.050 393 K CA 1.064 57.347 56.287 -0.006 0.000 0.942 393 K CB -0.196 32.304 32.500 0.001 0.000 0.724 393 K HN 0.262 nan 8.250 nan 0.000 0.446 394 A N 1.411 124.233 122.820 0.002 0.000 1.855 394 A HA -0.155 4.166 4.320 0.003 0.000 0.215 394 A C 2.037 179.619 177.584 -0.003 0.000 1.191 394 A CA 1.334 53.376 52.037 0.009 0.000 0.613 394 A CB -0.453 18.556 19.000 0.015 0.000 0.829 394 A HN 0.277 nan 8.150 nan 0.000 0.442 395 R N -0.656 119.838 120.500 -0.009 0.000 2.091 395 R HA -0.118 4.223 4.340 0.003 0.000 0.238 395 R C 2.000 178.277 176.300 -0.038 0.000 1.136 395 R CA 1.617 57.707 56.100 -0.017 0.000 0.959 395 R CB -0.635 29.656 30.300 -0.015 0.000 0.856 395 R HN 0.402 nan 8.270 nan 0.000 0.437 396 V N 1.210 121.099 119.914 -0.043 0.000 2.515 396 V HA -0.179 3.942 4.120 0.003 0.000 0.250 396 V C 2.275 178.298 176.094 -0.119 0.000 1.058 396 V CA 1.524 63.785 62.300 -0.064 0.000 1.064 396 V CB -0.391 31.405 31.823 -0.046 0.000 0.675 396 V HN 0.286 nan 8.190 nan 0.000 0.461 397 E N 0.294 120.424 120.200 -0.116 0.000 2.007 397 E HA -0.215 4.136 4.350 0.003 0.000 0.194 397 E C 2.001 178.349 176.600 -0.420 0.000 0.999 397 E CA 1.618 57.886 56.400 -0.219 0.000 0.811 397 E CB -0.329 29.359 29.700 -0.020 0.000 0.762 397 E HN 0.577 nan 8.360 nan 0.000 0.450 398 D N 0.118 120.440 120.400 -0.129 0.000 2.224 398 D HA -0.056 4.585 4.640 0.003 0.000 0.205 398 D C 1.685 177.951 176.300 -0.055 0.000 0.965 398 D CA 0.820 54.814 54.000 -0.009 0.000 0.852 398 D CB 0.026 40.873 40.800 0.077 0.000 0.947 398 D HN 0.106 nan 8.370 nan 0.000 0.494 399 A N 1.136 123.905 122.820 -0.084 0.000 2.014 399 A HA -0.068 4.254 4.320 0.003 0.000 0.218 399 A C 2.079 179.608 177.584 -0.092 0.000 1.163 399 A CA 0.428 52.427 52.037 -0.063 0.000 0.652 399 A CB -0.377 18.593 19.000 -0.049 0.000 0.808 399 A HN 0.204 nan 8.150 nan 0.000 0.449 400 L N -0.604 120.505 121.223 -0.190 0.000 2.072 400 L HA -0.115 4.226 4.340 0.003 0.000 0.205 400 L C 2.200 178.983 176.870 -0.145 0.000 1.079 400 L CA 2.064 56.789 54.840 -0.191 0.000 0.752 400 L CB -1.181 40.731 42.059 -0.245 0.000 0.906 400 L HN 0.488 nan 8.230 nan 0.000 0.436 401 H N 0.270 119.349 119.070 0.015 0.000 2.387 401 H HA -0.015 4.543 4.556 0.003 0.000 0.299 401 H C 2.255 177.594 175.328 0.019 0.000 1.090 401 H CA 1.239 57.298 56.048 0.019 0.000 1.332 401 H CB -0.548 29.227 29.762 0.022 0.000 1.386 401 H HN 0.433 nan 8.280 nan 0.000 0.516 402 A N 0.943 123.815 122.820 0.087 0.000 1.877 402 A HA -0.192 4.129 4.320 0.003 0.000 0.216 402 A C 2.679 180.284 177.584 0.036 0.000 1.186 402 A CA 2.647 54.716 52.037 0.055 0.000 0.620 402 A CB -1.025 17.993 19.000 0.031 0.000 0.822 402 A HN 0.598 nan 8.150 nan 0.000 0.443 403 T N -2.085 112.479 114.554 0.017 0.000 2.777 403 T HA -0.140 4.212 4.350 0.003 0.000 0.266 403 T C 1.977 176.691 174.700 0.023 0.000 1.040 403 T CA 1.056 63.163 62.100 0.012 0.000 1.141 403 T CB -0.361 68.505 68.868 -0.003 0.000 0.868 403 T HN 0.381 nan 8.240 nan 0.000 0.444 404 R N 1.857 122.380 120.500 0.038 0.000 2.094 404 R HA 0.032 4.374 4.340 0.003 0.000 0.239 404 R C 2.963 179.290 176.300 0.045 0.000 1.137 404 R CA 1.678 57.807 56.100 0.049 0.000 0.943 404 R CB -1.374 28.975 30.300 0.081 0.000 0.850 404 R HN 0.578 nan 8.270 nan 0.000 0.433 405 A N 1.164 124.016 122.820 0.054 0.000 1.940 405 A HA -0.096 4.226 4.320 0.003 0.000 0.219 405 A C 2.402 180.003 177.584 0.030 0.000 1.176 405 A CA 1.906 53.969 52.037 0.044 0.000 0.631 405 A CB -0.514 18.518 19.000 0.055 0.000 0.814 405 A HN 0.401 nan 8.150 nan 0.000 0.446 406 A N -0.764 122.071 122.820 0.026 0.000 1.930 406 A HA 0.063 4.385 4.320 0.003 0.000 0.217 406 A C 2.191 179.784 177.584 0.015 0.000 1.175 406 A CA 1.611 53.658 52.037 0.018 0.000 0.627 406 A CB -0.748 18.261 19.000 0.014 0.000 0.815 406 A HN 0.365 nan 8.150 nan 0.000 0.443 407 V N 1.100 121.023 119.914 0.016 0.000 2.427 407 V HA -0.255 3.867 4.120 0.003 0.000 0.248 407 V C 2.584 178.686 176.094 0.013 0.000 1.051 407 V CA 2.252 64.559 62.300 0.013 0.000 1.048 407 V CB -0.795 31.036 31.823 0.013 0.000 0.666 407 V HN 0.915 nan 8.190 nan 0.000 0.456 408 E N 0.405 120.615 120.200 0.016 0.000 2.086 408 E HA -0.206 4.146 4.350 0.003 0.000 0.190 408 E C 1.955 178.561 176.600 0.011 0.000 0.975 408 E CA 1.420 57.828 56.400 0.014 0.000 0.813 408 E CB -0.160 29.550 29.700 0.017 0.000 0.768 408 E HN 0.645 nan 8.360 nan 0.000 0.457 409 E N 0.373 120.580 120.200 0.011 0.000 2.511 409 E HA 0.214 4.566 4.350 0.003 0.000 0.209 409 E C 0.304 176.908 176.600 0.006 0.000 0.986 409 E CA 0.422 56.826 56.400 0.007 0.000 0.974 409 E CB 0.839 30.542 29.700 0.006 0.000 1.030 409 E HN 0.396 nan 8.360 nan 0.000 0.490 410 G N 0.164 108.969 108.800 0.008 0.000 2.548 410 G HA2 -0.177 3.785 3.960 0.003 0.000 0.208 410 G HA3 -0.177 3.785 3.960 0.003 0.000 0.208 410 G C -0.571 174.334 174.900 0.008 0.000 1.308 410 G CA -0.497 44.607 45.100 0.007 0.000 0.924 410 G HN 0.677 nan 8.290 nan 0.000 0.540 411 V N -2.679 117.239 119.914 0.008 0.000 3.007 411 V HA 0.964 5.085 4.120 0.003 0.000 0.311 411 V C 0.469 176.568 176.094 0.008 0.000 1.120 411 V CA -0.013 62.292 62.300 0.008 0.000 0.980 411 V CB 1.232 33.060 31.823 0.007 0.000 1.033 411 V HN 2.412 nan 8.190 nan 0.000 0.429 412 V N -0.065 119.855 119.914 0.009 0.000 3.074 412 V HA 1.012 5.133 4.120 0.003 0.000 0.314 412 V C 0.569 176.672 176.094 0.014 0.000 1.117 412 V CA -0.613 61.694 62.300 0.012 0.000 1.014 412 V CB 1.440 33.269 31.823 0.011 0.000 1.057 412 V HN 2.060 nan 8.190 nan 0.000 0.438 413 A N 1.461 124.292 122.820 0.018 0.000 2.548 413 A HA 0.607 4.929 4.320 0.003 0.000 0.247 413 A C 0.810 178.407 177.584 0.022 0.000 1.067 413 A CA 0.688 52.738 52.037 0.022 0.000 0.757 413 A CB -0.726 18.293 19.000 0.033 0.000 0.996 413 A HN 1.893 nan 8.150 nan 0.000 0.504 414 G N 0.682 109.491 108.800 0.016 0.000 2.532 414 G HA2 0.542 4.504 3.960 0.003 0.000 0.291 414 G HA3 0.542 4.504 3.960 0.003 0.000 0.291 414 G C 1.078 175.988 174.900 0.016 0.000 1.349 414 G CA -0.107 45.001 45.100 0.013 0.000 1.038 414 G HN 2.188 nan 8.290 nan 0.000 0.518 415 G N -1.967 106.841 108.800 0.014 0.000 2.258 415 G HA2 0.194 4.156 3.960 0.003 0.000 0.274 415 G HA3 0.194 4.156 3.960 0.003 0.000 0.274 415 G C 1.499 176.416 174.900 0.027 0.000 1.021 415 G CA 1.280 46.391 45.100 0.019 0.000 0.798 415 G HN 2.503 nan 8.290 nan 0.000 0.507 416 G N -2.582 106.233 108.800 0.026 0.000 2.189 416 G HA2 -0.199 3.762 3.960 0.003 0.000 0.267 416 G HA3 -0.199 3.762 3.960 0.003 0.000 0.267 416 G C 1.452 176.373 174.900 0.034 0.000 0.975 416 G CA 1.422 46.538 45.100 0.028 0.000 0.644 416 G HN 1.671 nan 8.290 nan 0.000 0.537 417 V N 0.497 120.435 119.914 0.040 0.000 2.515 417 V HA 0.119 4.241 4.120 0.003 0.000 0.250 417 V C 3.023 179.146 176.094 0.048 0.000 1.058 417 V CA 2.783 65.115 62.300 0.054 0.000 1.064 417 V CB -0.547 31.317 31.823 0.069 0.000 0.675 417 V HN 1.105 nan 8.190 nan 0.000 0.461 418 A N -0.303 122.538 122.820 0.037 0.000 1.908 418 A HA -0.229 4.093 4.320 0.003 0.000 0.218 418 A C 2.129 179.728 177.584 0.025 0.000 1.181 418 A CA 2.250 54.305 52.037 0.030 0.000 0.627 418 A CB -0.706 18.307 19.000 0.022 0.000 0.818 418 A HN 0.533 nan 8.150 nan 0.000 0.445 419 L N 0.026 121.263 121.223 0.022 0.000 2.012 419 L HA -0.145 4.197 4.340 0.003 0.000 0.210 419 L C 2.299 179.182 176.870 0.023 0.000 1.073 419 L CA 1.843 56.694 54.840 0.018 0.000 0.748 419 L CB -0.385 41.684 42.059 0.016 0.000 0.891 419 L HN 0.465 nan 8.230 nan 0.000 0.431 420 I N -1.060 119.528 120.570 0.031 0.000 2.264 420 I HA -0.289 3.883 4.170 0.003 0.000 0.248 420 I C 2.496 178.634 176.117 0.034 0.000 1.111 420 I CA 0.787 62.108 61.300 0.036 0.000 1.382 420 I CB -0.451 37.579 38.000 0.049 0.000 1.060 420 I HN 0.262 nan 8.210 nan 0.000 0.418 421 R N 0.663 121.185 120.500 0.036 0.000 2.062 421 R HA -0.093 4.249 4.340 0.003 0.000 0.231 421 R C 2.386 178.698 176.300 0.021 0.000 1.136 421 R CA 1.758 57.876 56.100 0.031 0.000 0.948 421 R CB -1.204 29.118 30.300 0.036 0.000 0.845 421 R HN 0.439 nan 8.270 nan 0.000 0.430 422 V N -1.018 118.906 119.914 0.018 0.000 2.759 422 V HA -0.008 4.114 4.120 0.003 0.000 0.256 422 V C 2.318 178.418 176.094 0.010 0.000 1.080 422 V CA 1.557 63.864 62.300 0.012 0.000 1.101 422 V CB -1.105 30.723 31.823 0.008 0.000 0.698 422 V HN 0.165 nan 8.190 nan 0.000 0.477 423 A N 1.859 124.686 122.820 0.012 0.000 2.032 423 A HA -0.198 4.124 4.320 0.003 0.000 0.221 423 A C 2.596 180.185 177.584 0.009 0.000 1.165 423 A CA 2.586 54.629 52.037 0.010 0.000 0.645 423 A CB -0.974 18.034 19.000 0.014 0.000 0.807 423 A HN 0.985 nan 8.150 nan 0.000 0.453 424 S N 0.019 115.725 115.700 0.009 0.000 2.368 424 S HA -0.172 4.300 4.470 0.003 0.000 0.224 424 S C 1.816 176.419 174.600 0.004 0.000 1.029 424 S CA 1.379 59.583 58.200 0.006 0.000 0.988 424 S CB -0.403 62.800 63.200 0.005 0.000 0.838 424 S HN 0.627 nan 8.310 nan 0.000 0.462 425 K N 1.087 121.490 120.400 0.004 0.000 2.209 425 K HA 0.125 4.446 4.320 0.003 0.000 0.204 425 K C 1.664 178.265 176.600 0.002 0.000 1.048 425 K CA 1.099 57.388 56.287 0.003 0.000 0.940 425 K CB -0.423 32.079 32.500 0.003 0.000 0.729 425 K HN 0.427 nan 8.250 nan 0.000 0.451 426 L N 0.175 121.400 121.223 0.003 0.000 2.591 426 L HA 0.108 4.450 4.340 0.003 0.000 0.228 426 L C 2.171 179.042 176.870 0.003 0.000 1.133 426 L CA -0.222 54.619 54.840 0.003 0.000 0.880 426 L CB -0.340 41.721 42.059 0.003 0.000 1.033 426 L HN 0.111 nan 8.230 nan 0.000 0.450 427 A N 0.394 123.215 122.820 0.003 0.000 1.908 427 A HA -0.244 4.078 4.320 0.003 0.000 0.218 427 A C 1.788 179.374 177.584 0.002 0.000 1.181 427 A CA 2.078 54.116 52.037 0.003 0.000 0.627 427 A CB -0.325 18.676 19.000 0.002 0.000 0.818 427 A HN 0.301 nan 8.150 nan 0.000 0.445 428 D N -1.365 119.036 120.400 0.001 0.000 2.349 428 D HA 0.134 4.776 4.640 0.003 0.000 0.215 428 D C 0.439 176.740 176.300 0.001 0.000 1.016 428 D CA -0.180 53.821 54.000 0.001 0.000 0.870 428 D CB -0.203 40.597 40.800 0.000 0.000 0.917 428 D HN 0.326 nan 8.370 nan 0.000 0.524 429 L N 1.255 122.479 121.223 0.002 0.000 2.514 429 L HA 0.118 4.459 4.340 0.003 0.000 0.280 429 L C 0.145 177.017 176.870 0.002 0.000 1.223 429 L CA 0.639 55.480 54.840 0.002 0.000 0.864 429 L CB 0.248 42.309 42.059 0.002 0.000 1.118 429 L HN -0.171 nan 8.230 nan 0.000 0.494 430 R N 2.793 123.294 120.500 0.002 0.000 2.888 430 R HA 0.714 5.056 4.340 0.003 0.000 0.264 430 R C -0.193 176.109 176.300 0.003 0.000 1.045 430 R CA -0.309 55.792 56.100 0.003 0.000 0.962 430 R CB 1.165 31.467 30.300 0.002 0.000 1.210 430 R HN 0.827 nan 8.270 nan 0.000 0.479 431 G N -0.442 108.360 108.800 0.004 0.000 2.990 431 G HA2 0.221 4.182 3.960 0.003 0.000 0.208 431 G HA3 0.221 4.182 3.960 0.003 0.000 0.208 431 G C 0.061 174.963 174.900 0.004 0.000 1.334 431 G CA -0.241 44.861 45.100 0.004 0.000 1.024 431 G HN 0.397 nan 8.290 nan 0.000 0.574 432 Q N -0.336 119.466 119.800 0.004 0.000 2.311 432 Q HA 0.086 4.428 4.340 0.003 0.000 0.203 432 Q C 0.306 176.309 176.000 0.004 0.000 0.954 432 Q CA 0.846 56.652 55.803 0.004 0.000 0.885 432 Q CB 0.078 28.819 28.738 0.005 0.000 0.963 432 Q HN 0.590 nan 8.270 nan 0.000 0.471 433 N N -1.875 116.828 118.700 0.005 0.000 3.039 433 N HA 0.014 4.756 4.740 0.003 0.000 0.257 433 N C -0.108 175.405 175.510 0.005 0.000 1.497 433 N CA -0.470 52.583 53.050 0.005 0.000 0.861 433 N CB 0.704 39.194 38.487 0.005 0.000 1.479 433 N HN -0.268 nan 8.380 nan 0.000 0.547 434 E N -0.185 120.018 120.200 0.005 0.000 2.152 434 E HA -0.021 4.331 4.350 0.003 0.000 0.192 434 E C 0.221 176.824 176.600 0.006 0.000 0.983 434 E CA 1.461 57.864 56.400 0.005 0.000 0.818 434 E CB -0.328 29.375 29.700 0.005 0.000 0.758 434 E HN 0.667 nan 8.360 nan 0.000 0.467 435 D N -0.134 120.270 120.400 0.007 0.000 2.149 435 D HA -0.185 4.457 4.640 0.003 0.000 0.198 435 D C 1.789 178.094 176.300 0.008 0.000 0.990 435 D CA 1.192 55.197 54.000 0.008 0.000 0.839 435 D CB -0.052 40.753 40.800 0.009 0.000 0.948 435 D HN 0.276 nan 8.370 nan 0.000 0.460 436 Q N -0.094 119.711 119.800 0.008 0.000 2.123 436 Q HA -0.062 4.280 4.340 0.003 0.000 0.199 436 Q C 1.679 177.683 176.000 0.007 0.000 0.966 436 Q CA 0.637 56.444 55.803 0.007 0.000 0.845 436 Q CB 0.052 28.794 28.738 0.007 0.000 0.907 436 Q HN 0.265 nan 8.270 nan 0.000 0.439 437 N N 0.221 118.924 118.700 0.006 0.000 2.104 437 N HA -0.140 4.601 4.740 0.003 0.000 0.190 437 N C 1.845 177.359 175.510 0.006 0.000 1.024 437 N CA 1.114 54.168 53.050 0.006 0.000 0.853 437 N CB -0.420 38.070 38.487 0.005 0.000 1.008 437 N HN 0.048 nan 8.380 nan 0.000 0.424 438 V N 0.835 120.753 119.914 0.007 0.000 2.343 438 V HA -0.149 3.972 4.120 0.003 0.000 0.247 438 V C 2.443 178.542 176.094 0.009 0.000 1.051 438 V CA 2.029 64.334 62.300 0.008 0.000 1.036 438 V CB -1.268 30.560 31.823 0.008 0.000 0.654 438 V HN 0.360 nan 8.190 nan 0.000 0.451 439 G N -0.070 108.735 108.800 0.009 0.000 2.440 439 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 439 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 439 G C 1.578 176.483 174.900 0.009 0.000 1.154 439 G CA 1.149 46.255 45.100 0.010 0.000 0.767 439 G HN 0.489 nan 8.290 nan 0.000 0.552 440 I N 0.173 120.748 120.570 0.008 0.000 2.127 440 I HA -0.147 4.024 4.170 0.003 0.000 0.241 440 I C 2.698 178.820 176.117 0.007 0.000 1.075 440 I CA 1.279 62.583 61.300 0.007 0.000 1.334 440 I CB -0.065 37.938 38.000 0.005 0.000 1.040 440 I HN -0.009 nan 8.210 nan 0.000 0.405 441 K N 0.309 120.714 120.400 0.007 0.000 2.217 441 K HA -0.028 4.293 4.320 0.003 0.000 0.202 441 K C 1.900 178.506 176.600 0.009 0.000 1.051 441 K CA 0.651 56.942 56.287 0.008 0.000 0.952 441 K CB -0.526 31.978 32.500 0.007 0.000 0.736 441 K HN 0.110 nan 8.250 nan 0.000 0.453 442 V N 0.801 120.721 119.914 0.010 0.000 2.295 442 V HA -0.289 3.833 4.120 0.003 0.000 0.246 442 V C 2.174 178.275 176.094 0.012 0.000 1.049 442 V CA 2.105 64.412 62.300 0.012 0.000 1.024 442 V CB -0.719 31.112 31.823 0.013 0.000 0.648 442 V HN 0.353 nan 8.190 nan 0.000 0.447 443 A N -0.360 122.467 122.820 0.011 0.000 1.877 443 A HA -0.165 4.157 4.320 0.003 0.000 0.216 443 A C 2.196 179.787 177.584 0.011 0.000 1.186 443 A CA 1.879 53.922 52.037 0.011 0.000 0.620 443 A CB -0.546 18.459 19.000 0.009 0.000 0.822 443 A HN 0.505 nan 8.150 nan 0.000 0.443 444 L N -1.170 120.059 121.223 0.010 0.000 2.017 444 L HA -0.191 4.150 4.340 0.003 0.000 0.208 444 L C 2.814 179.691 176.870 0.013 0.000 1.073 444 L CA 1.872 56.718 54.840 0.011 0.000 0.745 444 L CB -0.573 41.491 42.059 0.009 0.000 0.894 444 L HN 0.474 nan 8.230 nan 0.000 0.432 445 R N 0.601 121.109 120.500 0.013 0.000 2.105 445 R HA -0.181 4.161 4.340 0.003 0.000 0.239 445 R C 2.234 178.544 176.300 0.016 0.000 1.135 445 R CA 1.455 57.563 56.100 0.014 0.000 0.967 445 R CB -0.227 30.081 30.300 0.013 0.000 0.861 445 R HN 0.350 nan 8.270 nan 0.000 0.442 446 A N 0.573 123.403 122.820 0.016 0.000 2.125 446 A HA -0.108 4.213 4.320 0.003 0.000 0.219 446 A C 2.012 179.608 177.584 0.020 0.000 1.156 446 A CA 1.141 53.189 52.037 0.018 0.000 0.671 446 A CB -0.372 18.639 19.000 0.018 0.000 0.794 446 A HN 0.377 nan 8.150 nan 0.000 0.459 447 M N -0.635 118.976 119.600 0.019 0.000 2.460 447 M HA -0.127 4.355 4.480 0.003 0.000 0.263 447 M C 1.441 177.756 176.300 0.026 0.000 1.071 447 M CA 1.030 56.342 55.300 0.021 0.000 1.096 447 M CB -0.375 32.237 32.600 0.019 0.000 1.408 447 M HN 0.464 nan 8.290 nan 0.000 0.463 448 E N 0.635 120.851 120.200 0.027 0.000 2.338 448 E HA -0.093 4.259 4.350 0.003 0.000 0.197 448 E C 2.089 178.707 176.600 0.030 0.000 1.007 448 E CA 0.714 57.133 56.400 0.031 0.000 0.849 448 E CB -0.048 29.669 29.700 0.029 0.000 0.774 448 E HN 0.526 nan 8.360 nan 0.000 0.506 449 A N 2.140 124.976 122.820 0.027 0.000 1.877 449 A HA -0.121 4.201 4.320 0.003 0.000 0.216 449 A C -0.310 177.291 177.584 0.028 0.000 1.186 449 A CA 1.131 53.184 52.037 0.026 0.000 0.620 449 A CB -1.330 17.684 19.000 0.024 0.000 0.822 449 A HN 0.143 nan 8.150 nan 0.000 0.443 450 P HA -0.162 nan 4.420 nan 0.000 0.214 450 P C 1.864 179.183 177.300 0.031 0.000 1.163 450 P CA 0.813 63.931 63.100 0.028 0.000 0.883 450 P CB -0.165 31.552 31.700 0.028 0.000 0.788 451 L N 0.134 121.379 121.223 0.037 0.000 1.989 451 L HA -0.200 4.142 4.340 0.003 0.000 0.211 451 L C 2.200 179.096 176.870 0.042 0.000 1.071 451 L CA 2.181 57.048 54.840 0.045 0.000 0.749 451 L CB -1.050 41.043 42.059 0.056 0.000 0.890 451 L HN -0.052 nan 8.230 nan 0.000 0.431 452 R N -0.743 119.779 120.500 0.037 0.000 2.103 452 R HA -0.198 4.143 4.340 0.003 0.000 0.242 452 R C 2.173 178.490 176.300 0.027 0.000 1.142 452 R CA 1.687 57.806 56.100 0.031 0.000 0.960 452 R CB -0.139 30.177 30.300 0.026 0.000 0.858 452 R HN 0.557 nan 8.270 nan 0.000 0.439 453 Q N 0.111 119.926 119.800 0.026 0.000 2.245 453 Q HA -0.007 4.334 4.340 0.003 0.000 0.201 453 Q C 2.169 178.183 176.000 0.023 0.000 0.955 453 Q CA 0.907 56.724 55.803 0.023 0.000 0.870 453 Q CB 0.043 28.794 28.738 0.022 0.000 0.945 453 Q HN 0.421 nan 8.270 nan 0.000 0.461 454 I N 0.017 120.602 120.570 0.026 0.000 2.179 454 I HA -0.252 3.920 4.170 0.003 0.000 0.242 454 I C 2.211 178.348 176.117 0.033 0.000 1.088 454 I CA 0.941 62.256 61.300 0.025 0.000 1.357 454 I CB -0.339 37.676 38.000 0.026 0.000 1.051 454 I HN -0.048 nan 8.210 nan 0.000 0.409 455 V N 0.573 120.512 119.914 0.042 0.000 2.490 455 V HA -0.255 3.867 4.120 0.003 0.000 0.250 455 V C 2.328 178.441 176.094 0.032 0.000 1.061 455 V CA 1.453 63.782 62.300 0.048 0.000 1.064 455 V CB -0.463 31.386 31.823 0.044 0.000 0.670 455 V HN 0.351 nan 8.190 nan 0.000 0.461 456 L N 0.437 121.674 121.223 0.025 0.000 2.056 456 L HA -0.107 4.234 4.340 0.003 0.000 0.207 456 L C 2.207 179.087 176.870 0.017 0.000 1.078 456 L CA 1.859 56.711 54.840 0.019 0.000 0.749 456 L CB -0.897 41.172 42.059 0.017 0.000 0.901 456 L HN 0.314 nan 8.230 nan 0.000 0.433 457 N N -0.869 117.842 118.700 0.017 0.000 2.149 457 N HA -0.217 4.525 4.740 0.003 0.000 0.188 457 N C 1.751 177.269 175.510 0.014 0.000 1.019 457 N CA 1.868 54.926 53.050 0.013 0.000 0.857 457 N CB -0.334 38.160 38.487 0.011 0.000 0.997 457 N HN 0.443 nan 8.380 nan 0.000 0.426 458 C N 0.093 119.406 119.300 0.021 0.000 2.422 458 C HA 0.007 4.469 4.460 0.003 0.000 0.286 458 C C 1.787 176.792 174.990 0.025 0.000 1.412 458 C CA 0.612 59.646 59.018 0.027 0.000 1.786 458 C CB -1.357 26.414 27.740 0.051 0.000 1.835 458 C HN 0.686 nan 8.230 nan 0.000 0.533 459 G N 0.642 109.455 108.800 0.020 0.000 2.143 459 G HA2 -0.210 3.752 3.960 0.003 0.000 0.248 459 G HA3 -0.210 3.752 3.960 0.003 0.000 0.248 459 G C -0.226 174.684 174.900 0.017 0.000 0.991 459 G CA 0.346 45.456 45.100 0.016 0.000 0.689 459 G HN 0.646 nan 8.290 nan 0.000 0.522 460 E N -0.183 120.029 120.200 0.020 0.000 2.243 460 E HA 0.464 4.816 4.350 0.003 0.000 0.260 460 E C -0.292 176.310 176.600 0.003 0.000 0.985 460 E CA -0.865 55.542 56.400 0.012 0.000 0.858 460 E CB 1.172 30.886 29.700 0.023 0.000 1.210 460 E HN 0.385 nan 8.360 nan 0.000 0.411 461 E N 1.817 122.011 120.200 -0.011 0.000 2.052 461 E HA 0.072 4.423 4.350 0.003 0.000 0.283 461 E C -1.878 174.718 176.600 -0.007 0.000 1.071 461 E CA -1.621 54.775 56.400 -0.008 0.000 0.851 461 E CB 0.832 30.526 29.700 -0.010 0.000 1.066 461 E HN 0.230 nan 8.360 nan 0.000 0.396 462 P HA -0.234 nan 4.420 nan 0.000 0.215 462 P C 1.445 178.752 177.300 0.012 0.000 1.157 462 P CA 1.355 64.461 63.100 0.011 0.000 0.868 462 P CB 0.209 31.918 31.700 0.015 0.000 0.788 463 S N -1.370 114.336 115.700 0.009 0.000 2.402 463 S HA -0.093 4.379 4.470 0.003 0.000 0.229 463 S C 1.961 176.566 174.600 0.009 0.000 1.021 463 S CA 1.219 59.425 58.200 0.011 0.000 0.974 463 S CB -1.664 61.541 63.200 0.008 0.000 0.800 463 S HN -0.043 nan 8.310 nan 0.000 0.484 464 V N 1.702 121.616 119.914 -0.001 0.000 2.323 464 V HA -0.080 4.042 4.120 0.003 0.000 0.244 464 V C 2.605 178.696 176.094 -0.004 0.000 1.041 464 V CA 1.438 63.734 62.300 -0.007 0.000 1.025 464 V CB -0.789 31.023 31.823 -0.019 0.000 0.656 464 V HN 0.444 nan 8.190 nan 0.000 0.451 465 V N 0.523 120.424 119.914 -0.022 0.000 2.427 465 V HA -0.172 3.949 4.120 0.003 0.000 0.248 465 V C 2.727 178.857 176.094 0.060 0.000 1.051 465 V CA 1.676 63.966 62.300 -0.016 0.000 1.048 465 V CB -1.170 30.602 31.823 -0.085 0.000 0.666 465 V HN 0.523 nan 8.190 nan 0.000 0.456 466 A N 0.773 123.621 122.820 0.048 0.000 1.908 466 A HA -0.242 4.079 4.320 0.003 0.000 0.218 466 A C 2.075 179.696 177.584 0.062 0.000 1.181 466 A CA 2.185 54.258 52.037 0.060 0.000 0.627 466 A CB -0.655 18.370 19.000 0.041 0.000 0.818 466 A HN 0.579 nan 8.150 nan 0.000 0.445 467 N N -0.156 118.569 118.700 0.043 0.000 2.188 467 N HA -0.118 4.624 4.740 0.003 0.000 0.184 467 N C 1.975 177.508 175.510 0.038 0.000 1.018 467 N CA 2.104 55.172 53.050 0.031 0.000 0.858 467 N CB -0.801 37.694 38.487 0.014 0.000 0.989 467 N HN 0.734 nan 8.380 nan 0.000 0.426 468 T N -1.541 113.052 114.554 0.066 0.000 2.777 468 T HA -0.020 4.332 4.350 0.003 0.000 0.266 468 T C 2.120 176.937 174.700 0.195 0.000 1.040 468 T CA 0.957 63.107 62.100 0.082 0.000 1.141 468 T CB -0.822 68.106 68.868 0.100 0.000 0.868 468 T HN -0.098 nan 8.240 nan 0.000 0.444 469 V N 2.036 122.117 119.914 0.279 0.000 2.332 469 V HA -0.176 3.945 4.120 0.003 0.000 0.248 469 V C 2.793 179.002 176.094 0.192 0.000 1.055 469 V CA 1.950 64.450 62.300 0.333 0.000 1.038 469 V CB -0.625 31.346 31.823 0.248 0.000 0.651 469 V HN 0.533 nan 8.190 nan 0.000 0.450 470 K N -0.078 120.383 120.400 0.101 0.000 2.148 470 K HA -0.060 4.261 4.320 0.003 0.000 0.204 470 K C 2.200 178.796 176.600 -0.008 0.000 1.050 470 K CA 1.228 57.541 56.287 0.044 0.000 0.942 470 K CB -0.464 32.055 32.500 0.031 0.000 0.724 470 K HN 0.569 nan 8.250 nan 0.000 0.446 471 G N 1.162 109.940 108.800 -0.036 0.000 2.394 471 G HA2 -0.075 3.886 3.960 0.003 0.000 0.215 471 G HA3 -0.075 3.886 3.960 0.003 0.000 0.215 471 G C 0.801 175.566 174.900 -0.224 0.000 1.165 471 G CA 0.526 45.562 45.100 -0.107 0.000 0.784 471 G HN 0.367 nan 8.290 nan 0.000 0.535 472 G N -0.966 107.603 108.800 -0.386 0.000 2.651 472 G HA2 0.435 4.397 3.960 0.003 0.000 0.260 472 G HA3 0.435 4.397 3.960 0.003 0.000 0.260 472 G C -1.102 173.622 174.900 -0.293 0.000 1.216 472 G CA -0.099 44.547 45.100 -0.757 0.000 0.913 472 G HN 0.169 nan 8.290 nan 0.000 0.535 473 D N -2.315 117.953 120.400 -0.219 0.000 2.583 473 D HA 0.512 5.154 4.640 0.003 0.000 0.248 473 D C 0.847 177.172 176.300 0.042 0.000 1.209 473 D CA 0.859 54.829 54.000 -0.048 0.000 0.848 473 D CB 1.819 42.575 40.800 -0.072 0.000 1.431 473 D HN 0.997 nan 8.370 nan 0.000 0.436 474 G N 2.140 110.970 108.800 0.050 0.000 2.622 474 G HA2 -0.391 3.571 3.960 0.003 0.000 0.307 474 G HA3 -0.391 3.571 3.960 0.003 0.000 0.307 474 G C 0.853 175.814 174.900 0.101 0.000 1.226 474 G CA 0.817 45.956 45.100 0.063 0.000 0.997 474 G HN 0.579 nan 8.290 nan 0.000 0.551 475 N N -0.092 118.670 118.700 0.104 0.000 2.573 475 N HA 0.101 4.843 4.740 0.003 0.000 0.187 475 N C 0.766 176.370 175.510 0.158 0.000 1.107 475 N CA 0.813 53.927 53.050 0.106 0.000 0.918 475 N CB -0.081 38.453 38.487 0.078 0.000 0.966 475 N HN 0.537 nan 8.380 nan 0.000 0.448 476 Y N 0.834 121.168 120.300 0.057 0.000 2.620 476 Y HA 0.330 4.882 4.550 0.003 0.000 0.330 476 Y C 0.837 176.815 175.900 0.130 0.000 1.186 476 Y CA 0.225 58.380 58.100 0.092 0.000 1.467 476 Y CB 0.093 38.592 38.460 0.066 0.000 1.262 476 Y HN 0.012 nan 8.280 nan 0.000 0.550 477 G N 4.141 112.847 108.800 -0.157 0.000 2.608 477 G HA2 0.224 4.185 3.960 0.003 0.000 0.291 477 G HA3 0.224 4.185 3.960 0.003 0.000 0.291 477 G C -2.503 172.325 174.900 -0.119 0.000 1.425 477 G CA -0.997 44.065 45.100 -0.062 0.000 0.787 477 G HN 0.532 nan 8.290 nan 0.000 0.484 478 Y N 1.592 121.755 120.300 -0.228 0.000 2.316 478 Y HA 0.471 5.022 4.550 0.002 0.000 0.331 478 Y C 0.433 176.135 175.900 -0.330 0.000 1.083 478 Y CA -1.226 56.553 58.100 -0.536 0.000 1.206 478 Y CB 1.195 39.331 38.460 -0.540 0.000 1.195 478 Y HN 0.415 nan 8.280 nan 0.000 0.497 479 N N 4.823 122.999 118.700 -0.874 0.000 2.415 479 N HA 0.105 4.847 4.740 0.003 0.000 0.250 479 N C 0.456 175.478 175.510 -0.814 0.000 1.127 479 N CA 0.527 53.188 53.050 -0.650 0.000 0.945 479 N CB 1.110 39.322 38.487 -0.459 0.000 1.196 479 N HN 0.896 nan 8.380 nan 0.000 0.499 480 A N 3.132 125.670 122.820 -0.470 0.000 2.225 480 A HA -0.005 4.316 4.320 0.003 0.000 0.215 480 A C 1.705 179.162 177.584 -0.212 0.000 1.164 480 A CA 1.634 53.503 52.037 -0.280 0.000 0.710 480 A CB -0.075 18.856 19.000 -0.114 0.000 0.780 480 A HN 0.700 nan 8.150 nan 0.000 0.473 481 A N -1.057 121.627 122.820 -0.226 0.000 1.969 481 A HA 0.150 4.471 4.320 0.003 0.000 0.205 481 A C 2.251 179.736 177.584 -0.165 0.000 1.364 481 A CA 1.558 53.502 52.037 -0.155 0.000 0.756 481 A CB -0.713 18.215 19.000 -0.118 0.000 0.988 481 A HN 0.656 nan 8.150 nan 0.000 0.490 482 T N -3.538 110.890 114.554 -0.211 0.000 3.067 482 T HA 0.130 4.482 4.350 0.003 0.000 0.257 482 T C 0.488 175.076 174.700 -0.186 0.000 1.105 482 T CA 1.122 63.120 62.100 -0.170 0.000 1.104 482 T CB -0.095 68.683 68.868 -0.150 0.000 0.925 482 T HN 0.496 nan 8.240 nan 0.000 0.498 483 E N 0.574 120.581 120.200 -0.322 0.000 4.146 483 E HA -0.130 4.221 4.350 0.003 0.000 0.348 483 E C -0.031 176.464 176.600 -0.175 0.000 0.708 483 E CA 0.973 57.223 56.400 -0.249 0.000 1.394 483 E CB -1.817 27.862 29.700 -0.036 0.000 1.727 483 E HN 0.979 nan 8.360 nan 0.000 0.393 484 E N -0.674 119.327 120.200 -0.332 0.000 2.440 484 E HA 0.626 4.978 4.350 0.003 0.000 0.263 484 E C -0.698 175.707 176.600 -0.326 0.000 0.938 484 E CA -0.907 55.417 56.400 -0.127 0.000 0.831 484 E CB 0.981 30.688 29.700 0.011 0.000 1.456 484 E HN -0.016 nan 8.360 nan 0.000 0.427 485 Y N -0.903 119.388 120.300 -0.014 0.000 2.488 485 Y HA 0.733 5.285 4.550 0.003 0.000 0.325 485 Y C 0.829 176.634 175.900 -0.158 0.000 1.204 485 Y CA 0.470 58.467 58.100 -0.171 0.000 1.229 485 Y CB 2.145 40.416 38.460 -0.314 0.000 1.274 485 Y HN 0.843 nan 8.280 nan 0.000 0.493 486 G N 0.375 109.141 108.800 -0.057 0.000 2.341 486 G HA2 0.079 4.040 3.960 0.003 0.000 0.299 486 G HA3 0.079 4.040 3.960 0.003 0.000 0.299 486 G C -1.786 173.113 174.900 -0.001 0.000 1.274 486 G CA -1.273 43.826 45.100 -0.001 0.000 0.853 486 G HN 0.503 nan 8.290 nan 0.000 0.493 487 N N 1.104 119.819 118.700 0.026 0.000 2.427 487 N HA 0.088 4.830 4.740 0.003 0.000 0.269 487 N C 1.854 177.364 175.510 0.000 0.000 1.235 487 N CA -0.172 52.895 53.050 0.030 0.000 0.934 487 N CB 0.451 38.957 38.487 0.031 0.000 1.121 487 N HN 0.386 nan 8.380 nan 0.000 0.480 488 M N 3.289 122.890 119.600 0.002 0.000 2.195 488 M HA -0.193 4.289 4.480 0.003 0.000 0.260 488 M C 1.194 177.487 176.300 -0.011 0.000 1.066 488 M CA 1.119 56.410 55.300 -0.014 0.000 1.089 488 M CB -0.535 32.068 32.600 0.004 0.000 1.377 488 M HN 0.575 nan 8.290 nan 0.000 0.411 489 I N 0.048 120.618 120.570 0.001 0.000 2.233 489 I HA -0.231 3.940 4.170 0.003 0.000 0.243 489 I C 1.867 177.980 176.117 -0.007 0.000 1.093 489 I CA 1.388 62.688 61.300 -0.000 0.000 1.380 489 I CB -1.515 36.490 38.000 0.008 0.000 1.067 489 I HN 0.251 nan 8.210 nan 0.000 0.413 490 D N 0.409 120.806 120.400 -0.006 0.000 2.269 490 D HA -0.046 4.595 4.640 0.003 0.000 0.208 490 D C 2.174 178.461 176.300 -0.022 0.000 0.963 490 D CA 0.700 54.694 54.000 -0.010 0.000 0.864 490 D CB 0.075 40.872 40.800 -0.005 0.000 0.936 490 D HN 0.334 nan 8.370 nan 0.000 0.505 491 M N -0.557 119.024 119.600 -0.032 0.000 2.659 491 M HA 0.071 4.552 4.480 0.003 0.000 0.243 491 M C 1.293 177.565 176.300 -0.048 0.000 1.111 491 M CA 0.606 55.876 55.300 -0.051 0.000 1.070 491 M CB 0.380 32.936 32.600 -0.075 0.000 1.525 491 M HN 0.073 nan 8.290 nan 0.000 0.517 492 G N 1.496 110.276 108.800 -0.033 0.000 2.179 492 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 492 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 492 G C 0.224 175.108 174.900 -0.027 0.000 0.977 492 G CA -0.253 44.830 45.100 -0.028 0.000 0.641 492 G HN 0.520 nan 8.290 nan 0.000 0.533 493 I N 1.983 122.535 120.570 -0.030 0.000 2.224 493 I HA 0.448 4.619 4.170 0.003 0.000 0.293 493 I C 0.464 176.575 176.117 -0.011 0.000 1.155 493 I CA -0.290 60.995 61.300 -0.026 0.000 1.297 493 I CB -0.121 37.855 38.000 -0.040 0.000 1.487 493 I HN 0.255 nan 8.210 nan 0.000 0.564 494 L N 1.366 122.585 121.223 -0.006 0.000 2.410 494 L HA 0.727 5.068 4.340 0.003 0.000 0.270 494 L C -1.244 175.629 176.870 0.004 0.000 0.983 494 L CA -0.968 53.873 54.840 0.002 0.000 0.822 494 L CB 1.923 43.983 42.059 0.002 0.000 1.285 494 L HN 0.016 nan 8.230 nan 0.000 0.409 495 D N 2.958 123.363 120.400 0.008 0.000 2.177 495 D HA 0.416 5.058 4.640 0.003 0.000 0.247 495 D C -2.506 173.801 176.300 0.012 0.000 1.063 495 D CA -1.498 52.509 54.000 0.011 0.000 0.867 495 D CB 1.694 42.502 40.800 0.014 0.000 1.168 495 D HN 0.361 nan 8.370 nan 0.000 0.445 496 P HA 0.039 nan 4.420 nan 0.000 0.267 496 P C 0.783 178.091 177.300 0.013 0.000 1.205 496 P CA 0.015 63.124 63.100 0.015 0.000 0.765 496 P CB 0.650 32.363 31.700 0.022 0.000 0.828 497 T N 2.737 117.297 114.554 0.009 0.000 2.652 497 T HA -0.213 4.138 4.350 0.003 0.000 0.267 497 T C 1.632 176.332 174.700 -0.000 0.000 1.039 497 T CA 1.442 63.544 62.100 0.003 0.000 1.153 497 T CB -0.367 68.502 68.868 0.002 0.000 0.863 497 T HN 0.491 nan 8.240 nan 0.000 0.428 498 K N 0.906 121.309 120.400 0.005 0.000 2.063 498 K HA -0.132 4.190 4.320 0.003 0.000 0.208 498 K C 2.411 179.015 176.600 0.006 0.000 1.048 498 K CA 1.683 57.973 56.287 0.004 0.000 0.928 498 K CB -0.321 32.189 32.500 0.016 0.000 0.713 498 K HN 0.375 nan 8.250 nan 0.000 0.442 499 V N -1.438 118.489 119.914 0.022 0.000 2.453 499 V HA -0.127 3.994 4.120 0.003 0.000 0.247 499 V C 1.831 177.936 176.094 0.018 0.000 1.048 499 V CA 2.019 64.341 62.300 0.036 0.000 1.049 499 V CB -0.808 31.045 31.823 0.051 0.000 0.672 499 V HN 0.249 nan 8.190 nan 0.000 0.457 500 T N 0.586 115.145 114.554 0.007 0.000 2.674 500 T HA -0.143 4.209 4.350 0.003 0.000 0.265 500 T C 2.100 176.783 174.700 -0.028 0.000 1.039 500 T CA 1.976 64.075 62.100 -0.002 0.000 1.150 500 T CB -0.461 68.408 68.868 0.002 0.000 0.864 500 T HN 0.437 nan 8.240 nan 0.000 0.427 501 R N 1.266 121.742 120.500 -0.040 0.000 2.083 501 R HA -0.077 4.264 4.340 0.003 0.000 0.237 501 R C 2.474 178.689 176.300 -0.143 0.000 1.137 501 R CA 1.916 57.974 56.100 -0.070 0.000 0.951 501 R CB -0.823 29.445 30.300 -0.053 0.000 0.851 501 R HN 0.349 nan 8.270 nan 0.000 0.434 502 S N 0.627 116.226 115.700 -0.169 0.000 2.371 502 S HA -0.039 4.433 4.470 0.003 0.000 0.224 502 S C 2.084 176.404 174.600 -0.467 0.000 1.029 502 S CA 1.008 58.973 58.200 -0.392 0.000 0.978 502 S CB -0.258 62.812 63.200 -0.217 0.000 0.833 502 S HN 0.540 nan 8.310 nan 0.000 0.466 503 A N 2.217 124.970 122.820 -0.112 0.000 1.908 503 A HA -0.057 4.264 4.320 0.003 0.000 0.218 503 A C 2.087 179.659 177.584 -0.021 0.000 1.181 503 A CA 1.180 53.233 52.037 0.026 0.000 0.627 503 A CB -0.791 18.241 19.000 0.055 0.000 0.818 503 A HN 0.432 nan 8.150 nan 0.000 0.445 504 L N -0.159 121.025 121.223 -0.065 0.000 2.017 504 L HA -0.235 4.107 4.340 0.003 0.000 0.208 504 L C 2.458 179.281 176.870 -0.078 0.000 1.073 504 L CA 2.516 57.325 54.840 -0.052 0.000 0.745 504 L CB -1.279 40.751 42.059 -0.048 0.000 0.894 504 L HN 0.558 nan 8.230 nan 0.000 0.432 505 Q N -1.124 118.567 119.800 -0.182 0.000 2.030 505 Q HA -0.249 4.093 4.340 0.003 0.000 0.204 505 Q C 2.092 178.035 176.000 -0.095 0.000 0.986 505 Q CA 2.145 57.830 55.803 -0.197 0.000 0.843 505 Q CB -0.350 28.177 28.738 -0.353 0.000 0.904 505 Q HN 0.495 nan 8.270 nan 0.000 0.420 506 Y N 0.208 120.512 120.300 0.007 0.000 2.181 506 Y HA -0.156 4.396 4.550 0.003 0.000 0.288 506 Y C 2.422 178.326 175.900 0.007 0.000 1.146 506 Y CA 0.734 58.838 58.100 0.006 0.000 1.164 506 Y CB -1.112 37.352 38.460 0.006 0.000 0.982 506 Y HN 0.137 nan 8.280 nan 0.000 0.515 507 A N 0.286 123.196 122.820 0.151 0.000 1.883 507 A HA -0.149 4.173 4.320 0.003 0.000 0.217 507 A C 2.517 180.137 177.584 0.061 0.000 1.186 507 A CA 2.295 54.386 52.037 0.089 0.000 0.624 507 A CB -1.281 17.757 19.000 0.062 0.000 0.822 507 A HN 0.400 nan 8.150 nan 0.000 0.444 508 A N -1.041 121.805 122.820 0.043 0.000 1.930 508 A HA -0.054 4.268 4.320 0.003 0.000 0.217 508 A C 2.485 180.091 177.584 0.038 0.000 1.175 508 A CA 2.120 54.175 52.037 0.030 0.000 0.627 508 A CB -0.910 18.098 19.000 0.012 0.000 0.815 508 A HN 0.597 nan 8.150 nan 0.000 0.443 509 S N -0.536 115.197 115.700 0.054 0.000 2.348 509 S HA -0.130 4.342 4.470 0.003 0.000 0.221 509 S C 1.933 176.566 174.600 0.055 0.000 1.033 509 S CA 1.696 59.932 58.200 0.060 0.000 1.010 509 S CB -0.530 62.724 63.200 0.091 0.000 0.891 509 S HN 0.284 nan 8.310 nan 0.000 0.442 510 V N 2.300 122.253 119.914 0.065 0.000 2.332 510 V HA -0.155 3.966 4.120 0.003 0.000 0.248 510 V C 2.910 179.025 176.094 0.034 0.000 1.055 510 V CA 1.868 64.195 62.300 0.045 0.000 1.038 510 V CB -1.416 30.434 31.823 0.044 0.000 0.651 510 V HN 0.633 nan 8.190 nan 0.000 0.450 511 A N 0.458 123.300 122.820 0.036 0.000 1.877 511 A HA -0.108 4.213 4.320 0.003 0.000 0.216 511 A C 2.430 180.029 177.584 0.026 0.000 1.186 511 A CA 2.003 54.057 52.037 0.029 0.000 0.620 511 A CB -1.288 17.730 19.000 0.029 0.000 0.822 511 A HN 0.536 nan 8.150 nan 0.000 0.443 512 G N -0.561 108.255 108.800 0.026 0.000 2.432 512 G HA2 -0.087 3.875 3.960 0.003 0.000 0.219 512 G HA3 -0.087 3.875 3.960 0.003 0.000 0.219 512 G C 1.438 176.351 174.900 0.022 0.000 1.135 512 G CA 0.961 46.074 45.100 0.023 0.000 0.767 512 G HN 0.437 nan 8.290 nan 0.000 0.550 513 L N -0.406 120.831 121.223 0.022 0.000 2.492 513 L HA 0.284 4.626 4.340 0.003 0.000 0.223 513 L C 2.623 179.503 176.870 0.017 0.000 1.132 513 L CA 0.153 55.004 54.840 0.019 0.000 0.850 513 L CB -0.078 41.992 42.059 0.018 0.000 0.966 513 L HN 0.264 nan 8.230 nan 0.000 0.454 514 M N 0.450 120.061 119.600 0.019 0.000 2.325 514 M HA -0.055 4.426 4.480 0.003 0.000 0.265 514 M C 2.252 178.564 176.300 0.021 0.000 1.094 514 M CA 1.271 56.582 55.300 0.018 0.000 1.161 514 M CB 0.192 32.803 32.600 0.019 0.000 1.358 514 M HN 0.254 nan 8.290 nan 0.000 0.446 515 I N -1.417 119.166 120.570 0.022 0.000 2.567 515 I HA -0.135 4.037 4.170 0.003 0.000 0.257 515 I C 1.704 177.836 176.117 0.024 0.000 1.184 515 I CA 1.600 62.914 61.300 0.023 0.000 1.451 515 I CB -1.304 36.709 38.000 0.022 0.000 1.089 515 I HN 0.295 nan 8.210 nan 0.000 0.441 516 T N -1.485 113.083 114.554 0.023 0.000 3.113 516 T HA -0.001 4.351 4.350 0.003 0.000 0.263 516 T C 0.958 175.674 174.700 0.027 0.000 1.143 516 T CA 0.351 62.465 62.100 0.024 0.000 1.090 516 T CB -1.214 67.667 68.868 0.021 0.000 0.922 516 T HN 0.337 nan 8.240 nan 0.000 0.521 517 T N 3.081 117.651 114.554 0.026 0.000 2.793 517 T HA 0.137 4.488 4.350 0.003 0.000 0.289 517 T C 0.813 175.536 174.700 0.040 0.000 0.956 517 T CA 0.118 62.234 62.100 0.027 0.000 1.177 517 T CB 0.839 69.723 68.868 0.026 0.000 0.897 517 T HN 0.325 nan 8.240 nan 0.000 0.533 518 E N 1.187 121.415 120.200 0.046 0.000 2.489 518 E HA 0.232 4.584 4.350 0.003 0.000 0.204 518 E C -0.020 176.626 176.600 0.077 0.000 1.006 518 E CA -0.088 56.360 56.400 0.080 0.000 0.936 518 E CB 0.458 30.216 29.700 0.098 0.000 1.002 518 E HN 0.644 nan 8.360 nan 0.000 0.488 519 C N -0.121 119.171 119.300 -0.012 0.000 3.170 519 C HA 0.691 5.153 4.460 0.003 0.000 0.319 519 C C -1.648 173.279 174.990 -0.106 0.000 1.260 519 C CA -0.728 58.188 59.018 -0.170 0.000 1.374 519 C CB 0.662 28.209 27.740 -0.322 0.000 1.739 519 C HN 0.261 nan 8.230 nan 0.000 0.479 520 M N 4.288 123.833 119.600 -0.093 0.000 2.393 520 M HA 0.649 5.131 4.480 0.003 0.000 0.299 520 M C -1.221 175.103 176.300 0.040 0.000 1.103 520 M CA -0.536 54.778 55.300 0.023 0.000 0.910 520 M CB 2.163 34.885 32.600 0.205 0.000 1.659 520 M HN 0.394 nan 8.290 nan 0.000 0.445 521 V N 1.015 120.891 119.914 -0.063 0.000 2.709 521 V HA 0.869 4.991 4.120 0.003 0.000 0.308 521 V C -0.486 175.498 176.094 -0.183 0.000 1.062 521 V CA -0.478 61.777 62.300 -0.076 0.000 0.901 521 V CB 2.168 33.951 31.823 -0.067 0.000 1.003 521 V HN 0.935 nan 8.190 nan 0.000 0.425 522 T N 1.791 116.229 114.554 -0.193 0.000 2.893 522 T HA 0.334 4.686 4.350 0.003 0.000 0.337 522 T C -1.587 173.038 174.700 -0.124 0.000 1.587 522 T CA -0.557 61.400 62.100 -0.237 0.000 1.066 522 T CB 1.783 70.366 68.868 -0.476 0.000 1.414 522 T HN 0.693 nan 8.240 nan 0.000 0.488 523 D N 2.013 122.356 120.400 -0.094 0.000 2.399 523 D HA 0.324 4.965 4.640 0.003 0.000 0.241 523 D C 0.498 176.786 176.300 -0.021 0.000 1.133 523 D CA 0.131 54.105 54.000 -0.043 0.000 0.890 523 D CB 0.429 41.205 40.800 -0.040 0.000 1.201 523 D HN 0.442 nan 8.370 nan 0.000 0.432 524 L N 3.474 124.702 121.223 0.009 0.000 2.506 524 L HA 0.117 4.459 4.340 0.003 0.000 0.281 524 L C -1.523 175.361 176.870 0.024 0.000 1.228 524 L CA -1.205 53.654 54.840 0.032 0.000 0.850 524 L CB -0.144 41.933 42.059 0.031 0.000 1.110 524 L HN 0.338 nan 8.230 nan 0.000 0.496 525 P HA 0.448 nan 4.420 nan 0.000 0.274 525 P C -0.675 176.639 177.300 0.023 0.000 1.246 525 P CA -0.212 62.907 63.100 0.032 0.000 0.795 525 P CB 1.210 32.941 31.700 0.051 0.000 1.006 526 K N 0.000 120.411 120.400 0.018 0.000 2.780 526 K HA 0.000 4.322 4.320 0.003 0.000 0.191 526 K CA 0.000 nan 56.287 nan 0.000 0.838 526 K CB 0.000 nan 32.500 nan 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543