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 2cgt_1_N 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 QXXXXXXXXX REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP 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 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 3 A N 2.094 124.907 122.820 -0.011 0.000 2.565 3 A HA 0.483 4.804 4.320 0.002 0.000 0.237 3 A C 0.260 177.833 177.584 -0.017 0.000 1.053 3 A CA 0.500 52.532 52.037 -0.008 0.000 0.755 3 A CB -0.123 18.876 19.000 -0.002 0.000 0.980 3 A HN 0.604 nan 8.150 nan 0.000 0.506 4 K N 1.817 122.209 120.400 -0.013 0.000 2.156 4 K HA 0.387 4.708 4.320 0.002 0.000 0.250 4 K C -0.918 175.678 176.600 -0.006 0.000 0.955 4 K CA -0.728 55.544 56.287 -0.025 0.000 0.855 4 K CB 1.426 33.913 32.500 -0.021 0.000 1.101 4 K HN 0.730 nan 8.250 nan 0.000 0.434 5 D N 1.499 121.886 120.400 -0.022 0.000 2.198 5 D HA 0.297 4.938 4.640 0.002 0.000 0.245 5 D C -1.128 175.250 176.300 0.129 0.000 1.079 5 D CA -0.493 53.544 54.000 0.061 0.000 0.854 5 D CB 1.268 42.095 40.800 0.045 0.000 1.148 5 D HN 0.248 nan 8.370 nan 0.000 0.456 6 V N 1.085 121.073 119.914 0.124 0.000 2.588 6 V HA 0.654 4.775 4.120 0.002 0.000 0.304 6 V C -0.906 175.108 176.094 -0.132 0.000 1.042 6 V CA -0.672 61.624 62.300 -0.007 0.000 0.877 6 V CB 1.783 33.528 31.823 -0.131 0.000 0.996 6 V HN 0.377 nan 8.190 nan 0.000 0.425 7 K N 4.359 124.568 120.400 -0.319 0.000 2.318 7 K HA 0.685 5.006 4.320 0.002 0.000 0.249 7 K C -1.775 174.493 176.600 -0.553 0.000 0.942 7 K CA -0.473 55.567 56.287 -0.411 0.000 0.808 7 K CB 2.512 34.595 32.500 -0.695 0.000 1.189 7 K HN 0.730 nan 8.250 nan 0.000 0.428 8 F N 0.072 119.965 119.950 -0.095 0.000 2.522 8 F HA 0.383 4.910 4.527 0.001 0.000 0.324 8 F C 1.188 176.947 175.800 -0.068 0.000 1.077 8 F CA 0.244 58.209 58.000 -0.059 0.000 0.944 8 F CB 1.945 40.925 39.000 -0.034 0.000 1.175 8 F HN 0.862 nan 8.300 nan 0.000 0.468 9 G N 2.484 111.379 108.800 0.159 0.000 2.591 9 G HA2 -0.493 3.468 3.960 0.002 0.000 0.298 9 G HA3 -0.493 3.468 3.960 0.002 0.000 0.298 9 G C 0.976 175.888 174.900 0.021 0.000 1.195 9 G CA 1.001 46.151 45.100 0.084 0.000 0.989 9 G HN 0.798 nan 8.290 nan 0.000 0.551 10 N N 0.864 119.572 118.700 0.012 0.000 2.084 10 N HA -0.065 4.676 4.740 0.002 0.000 0.190 10 N C 1.767 177.254 175.510 -0.038 0.000 1.030 10 N CA 2.459 55.503 53.050 -0.010 0.000 0.849 10 N CB -0.317 38.167 38.487 -0.006 0.000 1.012 10 N HN 0.526 nan 8.380 nan 0.000 0.423 11 D N 0.063 120.434 120.400 -0.049 0.000 2.092 11 D HA -0.126 4.515 4.640 0.002 0.000 0.193 11 D C 1.899 178.089 176.300 -0.183 0.000 0.994 11 D CA 1.579 55.517 54.000 -0.104 0.000 0.828 11 D CB -0.818 39.917 40.800 -0.108 0.000 0.963 11 D HN 0.432 nan 8.370 nan 0.000 0.450 12 A N 0.747 123.443 122.820 -0.206 0.000 1.917 12 A HA -0.256 4.065 4.320 0.002 0.000 0.219 12 A C 2.191 179.682 177.584 -0.154 0.000 1.182 12 A CA 1.754 53.626 52.037 -0.274 0.000 0.633 12 A CB -0.484 18.394 19.000 -0.205 0.000 0.819 12 A HN 0.127 nan 8.150 nan 0.000 0.448 13 R N -1.012 119.437 120.500 -0.085 0.000 2.062 13 R HA -0.029 4.312 4.340 0.002 0.000 0.229 13 R C 2.141 178.419 176.300 -0.036 0.000 1.128 13 R CA 1.290 57.365 56.100 -0.042 0.000 0.960 13 R CB -0.569 29.719 30.300 -0.021 0.000 0.855 13 R HN 0.388 nan 8.270 nan 0.000 0.432 14 V N 2.183 122.071 119.914 -0.043 0.000 2.252 14 V HA -0.330 3.791 4.120 0.002 0.000 0.249 14 V C 2.279 178.356 176.094 -0.029 0.000 1.056 14 V CA 1.802 64.083 62.300 -0.032 0.000 1.022 14 V CB -0.450 31.353 31.823 -0.033 0.000 0.641 14 V HN 0.292 nan 8.190 nan 0.000 0.445 15 K N -0.467 119.901 120.400 -0.054 0.000 2.032 15 K HA -0.196 4.125 4.320 0.002 0.000 0.209 15 K C 2.130 178.741 176.600 0.019 0.000 1.048 15 K CA 1.868 58.143 56.287 -0.020 0.000 0.927 15 K CB -0.694 31.772 32.500 -0.056 0.000 0.712 15 K HN 0.444 nan 8.250 nan 0.000 0.441 16 M N 0.734 120.338 119.600 0.008 0.000 2.202 16 M HA -0.188 4.293 4.480 0.002 0.000 0.262 16 M C 2.058 178.372 176.300 0.023 0.000 1.063 16 M CA 1.249 56.568 55.300 0.031 0.000 1.097 16 M CB -0.018 32.594 32.600 0.020 0.000 1.382 16 M HN 0.093 nan 8.290 nan 0.000 0.413 17 L N 0.212 121.442 121.223 0.011 0.000 2.049 17 L HA -0.085 4.256 4.340 0.002 0.000 0.203 17 L C 2.252 179.131 176.870 0.014 0.000 1.074 17 L CA 1.688 56.534 54.840 0.011 0.000 0.749 17 L CB -0.707 41.355 42.059 0.004 0.000 0.907 17 L HN 0.181 nan 8.230 nan 0.000 0.439 18 R N -0.224 120.285 120.500 0.014 0.000 2.153 18 R HA -0.206 4.135 4.340 0.002 0.000 0.252 18 R C 2.099 178.412 176.300 0.022 0.000 1.158 18 R CA 1.415 57.525 56.100 0.017 0.000 0.975 18 R CB -1.133 29.178 30.300 0.019 0.000 0.871 18 R HN 0.635 nan 8.270 nan 0.000 0.450 19 G N 0.543 109.361 108.800 0.029 0.000 2.484 19 G HA2 -0.240 3.721 3.960 0.002 0.000 0.215 19 G HA3 -0.240 3.721 3.960 0.002 0.000 0.215 19 G C 1.491 176.404 174.900 0.021 0.000 1.219 19 G CA 1.079 46.196 45.100 0.030 0.000 0.791 19 G HN 0.151 nan 8.290 nan 0.000 0.550 20 V N 1.724 121.650 119.914 0.020 0.000 2.233 20 V HA -0.374 3.747 4.120 0.002 0.000 0.252 20 V C 2.514 178.617 176.094 0.014 0.000 1.063 20 V CA 2.483 64.793 62.300 0.017 0.000 1.032 20 V CB -1.132 30.700 31.823 0.016 0.000 0.645 20 V HN 0.494 nan 8.190 nan 0.000 0.446 21 N N -0.126 118.582 118.700 0.013 0.000 2.037 21 N HA -0.197 4.544 4.740 0.002 0.000 0.196 21 N C 1.751 177.268 175.510 0.011 0.000 1.034 21 N CA 1.612 54.669 53.050 0.011 0.000 0.861 21 N CB -0.372 38.121 38.487 0.010 0.000 1.039 21 N HN 0.332 nan 8.380 nan 0.000 0.427 22 V N 1.620 121.541 119.914 0.012 0.000 2.252 22 V HA -0.218 3.903 4.120 0.002 0.000 0.249 22 V C 2.217 178.316 176.094 0.009 0.000 1.056 22 V CA 1.388 63.694 62.300 0.010 0.000 1.022 22 V CB -0.640 31.190 31.823 0.012 0.000 0.641 22 V HN 0.381 nan 8.190 nan 0.000 0.445 23 L N 0.901 122.130 121.223 0.011 0.000 1.976 23 L HA -0.081 4.260 4.340 0.002 0.000 0.209 23 L C 2.546 179.422 176.870 0.010 0.000 1.071 23 L CA 2.760 57.606 54.840 0.010 0.000 0.746 23 L CB -1.769 40.297 42.059 0.010 0.000 0.890 23 L HN 0.279 nan 8.230 nan 0.000 0.432 24 A N 0.145 122.971 122.820 0.011 0.000 1.869 24 A HA -0.297 4.024 4.320 0.002 0.000 0.218 24 A C 1.920 179.510 177.584 0.010 0.000 1.203 24 A CA 2.260 54.303 52.037 0.011 0.000 0.638 24 A CB -1.154 17.853 19.000 0.012 0.000 0.831 24 A HN 0.593 nan 8.150 nan 0.000 0.450 25 D N -0.043 120.363 120.400 0.009 0.000 2.158 25 D HA -0.092 4.549 4.640 0.002 0.000 0.197 25 D C 2.036 178.340 176.300 0.007 0.000 0.995 25 D CA 1.631 55.636 54.000 0.007 0.000 0.846 25 D CB -0.475 40.329 40.800 0.006 0.000 0.941 25 D HN 0.501 nan 8.370 nan 0.000 0.456 26 A N 0.141 122.965 122.820 0.007 0.000 2.014 26 A HA -0.024 4.297 4.320 0.002 0.000 0.218 26 A C 2.365 179.953 177.584 0.006 0.000 1.163 26 A CA 0.680 52.721 52.037 0.005 0.000 0.652 26 A CB -0.161 18.842 19.000 0.005 0.000 0.808 26 A HN 0.166 nan 8.150 nan 0.000 0.449 27 V N -0.375 119.543 119.914 0.008 0.000 2.599 27 V HA -0.112 4.009 4.120 0.002 0.000 0.245 27 V C 2.234 178.334 176.094 0.010 0.000 1.046 27 V CA 1.638 63.943 62.300 0.009 0.000 1.065 27 V CB -0.479 31.351 31.823 0.011 0.000 0.703 27 V HN 0.470 nan 8.190 nan 0.000 0.464 28 K N 0.635 121.041 120.400 0.010 0.000 2.160 28 K HA -0.179 4.142 4.320 0.002 0.000 0.206 28 K C 1.940 178.545 176.600 0.009 0.000 1.047 28 K CA 1.797 58.090 56.287 0.010 0.000 0.930 28 K CB -0.335 32.170 32.500 0.009 0.000 0.720 28 K HN 0.582 nan 8.250 nan 0.000 0.450 29 V N -1.259 118.660 119.914 0.007 0.000 3.305 29 V HA -0.093 4.028 4.120 0.002 0.000 0.269 29 V C 1.729 177.827 176.094 0.007 0.000 1.157 29 V CA 1.812 64.115 62.300 0.006 0.000 1.157 29 V CB -0.796 31.029 31.823 0.005 0.000 0.772 29 V HN 0.316 nan 8.190 nan 0.000 0.498 30 T N -2.545 112.013 114.554 0.008 0.000 3.069 30 T HA 0.321 4.672 4.350 0.002 0.000 0.252 30 T C 0.469 175.175 174.700 0.009 0.000 1.053 30 T CA -0.165 61.939 62.100 0.008 0.000 0.964 30 T CB -0.013 68.860 68.868 0.008 0.000 1.005 30 T HN 0.356 nan 8.240 nan 0.000 0.532 31 L N 2.840 124.070 121.223 0.011 0.000 2.410 31 L HA 0.553 4.894 4.340 0.002 0.000 0.273 31 L C 0.704 177.582 176.870 0.013 0.000 1.144 31 L CA 1.573 56.421 54.840 0.013 0.000 0.863 31 L CB -0.564 41.504 42.059 0.015 0.000 1.140 31 L HN 0.682 nan 8.230 nan 0.000 0.463 32 G N 4.407 113.214 108.800 0.012 0.000 2.712 32 G HA2 -0.152 3.809 3.960 0.002 0.000 0.683 32 G HA3 -0.152 3.809 3.960 0.002 0.000 0.683 32 G C -2.090 172.813 174.900 0.005 0.000 1.320 32 G CA -0.342 44.764 45.100 0.011 0.000 0.847 32 G HN 0.556 nan 8.290 nan 0.000 0.553 33 P HA -0.039 nan 4.420 nan 0.000 0.218 33 P C 0.995 178.292 177.300 -0.006 0.000 1.149 33 P CA 1.415 64.510 63.100 -0.009 0.000 0.817 33 P CB 0.052 31.738 31.700 -0.023 0.000 0.785 34 K N 0.454 120.854 120.400 -0.000 0.000 2.596 34 K HA 0.243 4.564 4.320 0.002 0.000 0.211 34 K C 1.052 177.655 176.600 0.005 0.000 1.046 34 K CA -0.260 56.029 56.287 0.002 0.000 1.202 34 K CB 0.037 32.542 32.500 0.007 0.000 0.925 34 K HN 0.078 nan 8.250 nan 0.000 0.486 35 G N 1.323 110.126 108.800 0.005 0.000 2.491 35 G HA2 0.097 4.058 3.960 0.002 0.000 0.242 35 G HA3 0.097 4.058 3.960 0.002 0.000 0.242 35 G C -0.087 174.815 174.900 0.003 0.000 1.266 35 G CA -0.380 44.723 45.100 0.005 0.000 0.844 35 G HN 0.228 nan 8.290 nan 0.000 0.571 36 R N 0.738 121.240 120.500 0.003 0.000 2.810 36 R HA 0.352 4.693 4.340 0.002 0.000 0.245 36 R C -0.375 175.926 176.300 0.002 0.000 1.168 36 R CA -0.986 55.115 56.100 0.002 0.000 1.096 36 R CB 0.876 31.177 30.300 0.001 0.000 1.259 36 R HN 0.461 nan 8.270 nan 0.000 0.518 37 N N -0.247 118.453 118.700 0.000 0.000 2.477 37 N HA 0.363 5.104 4.740 0.002 0.000 0.284 37 N C -0.947 174.563 175.510 -0.000 0.000 1.182 37 N CA -0.455 52.595 53.050 0.000 0.000 0.949 37 N CB 1.738 40.224 38.487 -0.001 0.000 1.204 37 N HN 0.122 nan 8.380 nan 0.000 0.526 38 V N 0.929 120.843 119.914 -0.000 0.000 2.555 38 V HA 0.379 4.500 4.120 0.002 0.000 0.302 38 V C -0.058 176.033 176.094 -0.005 0.000 1.038 38 V CA -0.867 61.432 62.300 -0.002 0.000 0.887 38 V CB 1.972 33.795 31.823 0.000 0.000 0.991 38 V HN 0.289 nan 8.190 nan 0.000 0.434 39 V N 5.885 125.794 119.914 -0.009 0.000 2.407 39 V HA 0.432 4.553 4.120 0.002 0.000 0.278 39 V C -0.188 175.894 176.094 -0.019 0.000 1.037 39 V CA -0.388 61.904 62.300 -0.014 0.000 0.900 39 V CB 1.223 33.035 31.823 -0.018 0.000 0.983 39 V HN 0.619 nan 8.190 nan 0.000 0.459 40 L N 3.923 125.133 121.223 -0.021 0.000 2.295 40 L HA 0.467 4.808 4.340 0.002 0.000 0.281 40 L C 0.076 176.912 176.870 -0.057 0.000 1.018 40 L CA -0.570 54.254 54.840 -0.026 0.000 0.841 40 L CB 1.281 43.336 42.059 -0.006 0.000 1.218 40 L HN 0.530 nan 8.230 nan 0.000 0.424 41 D N 3.537 123.889 120.400 -0.081 0.000 2.390 41 D HA 0.120 4.761 4.640 0.002 0.000 0.236 41 D C -0.378 175.768 176.300 -0.257 0.000 1.189 41 D CA 0.692 54.605 54.000 -0.145 0.000 0.887 41 D CB 0.733 41.452 40.800 -0.135 0.000 1.198 41 D HN 0.371 nan 8.370 nan 0.000 0.444 42 K N 0.876 121.011 120.400 -0.442 0.000 2.707 42 K HA 0.118 4.439 4.320 0.002 0.000 0.283 42 K C 0.840 176.813 176.600 -1.045 0.000 1.105 42 K CA -0.308 55.365 56.287 -1.024 0.000 1.018 42 K CB 1.049 33.209 32.500 -0.566 0.000 1.315 42 K HN 0.340 nan 8.250 nan 0.000 0.495 43 S N 2.718 117.728 115.700 -1.151 0.000 2.377 43 S HA -0.266 4.205 4.470 0.002 0.000 0.224 43 S C 1.562 176.010 174.600 -0.254 0.000 1.042 43 S CA 1.750 59.671 58.200 -0.465 0.000 1.086 43 S CB -0.781 62.324 63.200 -0.158 0.000 0.995 43 S HN 0.530 nan 8.310 nan 0.000 0.428 44 F N 2.603 122.546 119.950 -0.011 0.000 2.442 44 F HA -0.195 4.333 4.527 0.002 0.000 0.279 44 F C 1.888 177.682 175.800 -0.010 0.000 1.191 44 F CA 0.756 58.749 58.000 -0.012 0.000 1.443 44 F CB -1.990 37.001 39.000 -0.014 0.000 0.833 44 F HN 0.588 nan 8.300 nan 0.000 0.539 45 G N -1.483 107.385 108.800 0.114 0.000 3.212 45 G HA2 0.679 4.640 3.960 0.002 0.000 0.188 45 G HA3 0.679 4.640 3.960 0.002 0.000 0.188 45 G C -0.838 174.045 174.900 -0.027 0.000 1.254 45 G CA -0.341 44.788 45.100 0.047 0.000 0.957 45 G HN 0.646 nan 8.290 nan 0.000 0.596 46 A N 0.024 122.835 122.820 -0.015 0.000 2.366 46 A HA 0.672 4.993 4.320 0.002 0.000 0.249 46 A C -1.972 175.582 177.584 -0.050 0.000 1.084 46 A CA -0.694 51.323 52.037 -0.033 0.000 0.794 46 A CB -0.346 18.645 19.000 -0.016 0.000 1.034 46 A HN 0.403 nan 8.150 nan 0.000 0.491 47 P HA 0.187 nan 4.420 nan 0.000 0.271 47 P C -0.219 177.063 177.300 -0.030 0.000 1.238 47 P CA 0.210 63.273 63.100 -0.062 0.000 0.794 47 P CB 0.357 32.023 31.700 -0.056 0.000 0.959 48 T N 1.183 115.723 114.554 -0.023 0.000 2.807 48 T HA 0.549 4.900 4.350 0.002 0.000 0.279 48 T C -0.047 174.650 174.700 -0.006 0.000 0.993 48 T CA -0.274 61.824 62.100 -0.005 0.000 0.970 48 T CB 0.159 69.033 68.868 0.009 0.000 0.950 48 T HN 0.099 nan 8.240 nan 0.000 0.441 49 I N 2.548 123.117 120.570 -0.003 0.000 2.385 49 I HA 0.579 4.750 4.170 0.002 0.000 0.294 49 I C 0.532 176.651 176.117 0.002 0.000 0.988 49 I CA -0.141 61.157 61.300 -0.002 0.000 1.265 49 I CB 1.906 39.904 38.000 -0.004 0.000 1.388 49 I HN 0.459 nan 8.210 nan 0.000 0.480 50 T N 3.997 118.553 114.554 0.003 0.000 3.012 50 T HA 0.264 4.615 4.350 0.002 0.000 0.330 50 T C 0.114 174.818 174.700 0.006 0.000 1.321 50 T CA -0.623 61.481 62.100 0.006 0.000 1.067 50 T CB 1.456 70.329 68.868 0.010 0.000 1.235 50 T HN 0.707 nan 8.240 nan 0.000 0.479 51 K N 1.523 121.928 120.400 0.007 0.000 2.352 51 K HA 0.176 4.497 4.320 0.002 0.000 0.194 51 K C 0.070 176.676 176.600 0.009 0.000 1.038 51 K CA -0.002 56.289 56.287 0.007 0.000 1.023 51 K CB 0.286 32.790 32.500 0.007 0.000 0.840 51 K HN 0.512 nan 8.250 nan 0.000 0.519 52 D N -0.092 120.315 120.400 0.011 0.000 2.344 52 D HA 0.057 4.698 4.640 0.002 0.000 0.253 52 D C 1.117 177.425 176.300 0.012 0.000 1.255 52 D CA 0.106 54.114 54.000 0.013 0.000 0.894 52 D CB 1.173 41.982 40.800 0.015 0.000 1.067 52 D HN 0.247 nan 8.370 nan 0.000 0.492 53 G N 2.805 111.612 108.800 0.013 0.000 2.469 53 G HA2 -0.271 3.690 3.960 0.002 0.000 0.220 53 G HA3 -0.271 3.690 3.960 0.002 0.000 0.220 53 G C 1.496 176.402 174.900 0.010 0.000 1.136 53 G CA 0.830 45.937 45.100 0.012 0.000 0.759 53 G HN 0.505 nan 8.290 nan 0.000 0.562 54 V N 0.358 120.278 119.914 0.009 0.000 2.427 54 V HA -0.107 4.014 4.120 0.002 0.000 0.248 54 V C 2.873 178.972 176.094 0.007 0.000 1.051 54 V CA 2.721 65.024 62.300 0.005 0.000 1.048 54 V CB -0.290 31.533 31.823 0.000 0.000 0.666 54 V HN 0.333 nan 8.190 nan 0.000 0.456 55 S N -0.316 115.391 115.700 0.011 0.000 2.368 55 S HA -0.151 4.320 4.470 0.002 0.000 0.225 55 S C 1.863 176.472 174.600 0.015 0.000 1.030 55 S CA 1.615 59.824 58.200 0.015 0.000 0.999 55 S CB -0.149 63.062 63.200 0.017 0.000 0.844 55 S HN 0.514 nan 8.310 nan 0.000 0.459 56 V N 2.042 121.963 119.914 0.012 0.000 2.295 56 V HA -0.220 3.901 4.120 0.002 0.000 0.246 56 V C 2.627 178.727 176.094 0.010 0.000 1.049 56 V CA 1.740 64.047 62.300 0.010 0.000 1.024 56 V CB -1.284 30.544 31.823 0.008 0.000 0.648 56 V HN 0.531 nan 8.190 nan 0.000 0.447 57 A N 0.485 123.310 122.820 0.009 0.000 1.851 57 A HA -0.263 4.058 4.320 0.002 0.000 0.216 57 A C 2.283 179.870 177.584 0.006 0.000 1.195 57 A CA 2.040 54.081 52.037 0.006 0.000 0.622 57 A CB -0.653 18.349 19.000 0.004 0.000 0.831 57 A HN 0.522 nan 8.150 nan 0.000 0.444 58 R N -0.271 120.233 120.500 0.006 0.000 2.276 58 R HA -0.141 4.200 4.340 0.002 0.000 0.243 58 R C 1.202 177.511 176.300 0.016 0.000 1.161 58 R CA 1.277 57.382 56.100 0.008 0.000 1.007 58 R CB -0.267 30.038 30.300 0.008 0.000 0.867 58 R HN 0.585 nan 8.270 nan 0.000 0.472 59 E N 0.179 120.391 120.200 0.019 0.000 2.415 59 E HA 0.080 4.431 4.350 0.002 0.000 0.197 59 E C 0.533 177.143 176.600 0.016 0.000 1.007 59 E CA 0.075 56.490 56.400 0.024 0.000 0.890 59 E CB 0.396 30.110 29.700 0.025 0.000 0.891 59 E HN 0.147 nan 8.360 nan 0.000 0.496 60 I N 2.208 122.785 120.570 0.011 0.000 2.533 60 I HA 0.126 4.297 4.170 0.002 0.000 0.284 60 I C 0.378 176.499 176.117 0.008 0.000 1.109 60 I CA 0.348 61.653 61.300 0.008 0.000 1.412 60 I CB 0.235 38.239 38.000 0.008 0.000 1.396 60 I HN -0.024 nan 8.210 nan 0.000 0.543 61 E N 6.149 126.353 120.200 0.007 0.000 2.304 61 E HA 0.472 4.823 4.350 0.002 0.000 0.277 61 E C -1.802 174.799 176.600 0.002 0.000 0.898 61 E CA -0.659 55.743 56.400 0.003 0.000 0.764 61 E CB 1.925 31.627 29.700 0.004 0.000 1.216 61 E HN 0.247 nan 8.360 nan 0.000 0.419 62 L N 2.916 124.140 121.223 0.001 0.000 2.331 62 L HA 0.372 4.713 4.340 0.002 0.000 0.268 62 L C 1.359 178.227 176.870 -0.003 0.000 1.015 62 L CA -0.011 54.831 54.840 0.003 0.000 0.807 62 L CB 1.176 43.242 42.059 0.011 0.000 1.293 62 L HN 0.837 nan 8.230 nan 0.000 0.451 63 E N -0.341 119.859 120.200 0.000 0.000 2.075 63 E HA -0.095 4.256 4.350 0.002 0.000 0.190 63 E C -0.029 176.566 176.600 -0.009 0.000 0.969 63 E CA 0.067 56.464 56.400 -0.005 0.000 0.815 63 E CB 0.313 30.012 29.700 -0.001 0.000 0.776 63 E HN 0.654 nan 8.360 nan 0.000 0.457 64 D N 1.215 121.621 120.400 0.009 0.000 2.434 64 D HA -0.071 4.570 4.640 0.002 0.000 0.252 64 D C 0.680 176.980 176.300 0.000 0.000 1.185 64 D CA 0.230 54.246 54.000 0.025 0.000 0.886 64 D CB 0.963 41.803 40.800 0.068 0.000 1.148 64 D HN -0.029 nan 8.370 nan 0.000 0.483 65 K N 3.397 123.745 120.400 -0.086 0.000 2.211 65 K HA -0.101 4.220 4.320 0.002 0.000 0.203 65 K C 1.619 178.096 176.600 -0.206 0.000 1.050 65 K CA 0.716 56.885 56.287 -0.196 0.000 0.945 65 K CB -0.039 32.255 32.500 -0.344 0.000 0.732 65 K HN 0.474 nan 8.250 nan 0.000 0.451 66 F N 1.568 121.507 119.950 -0.019 0.000 2.147 66 F HA -0.021 4.506 4.527 0.001 0.000 0.291 66 F C 2.316 178.105 175.800 -0.017 0.000 1.093 66 F CA 0.860 58.846 58.000 -0.024 0.000 1.263 66 F CB -0.480 38.504 39.000 -0.026 0.000 1.036 66 F HN 0.032 nan 8.300 nan 0.000 0.481 67 E N 0.130 120.444 120.200 0.191 0.000 2.070 67 E HA -0.315 4.036 4.350 0.002 0.000 0.197 67 E C 1.889 178.525 176.600 0.059 0.000 1.004 67 E CA 1.564 58.023 56.400 0.098 0.000 0.805 67 E CB -0.449 29.294 29.700 0.072 0.000 0.744 67 E HN 0.272 nan 8.360 nan 0.000 0.451 68 N N 0.648 119.369 118.700 0.035 0.000 2.060 68 N HA -0.202 4.539 4.740 0.002 0.000 0.195 68 N C 1.734 177.252 175.510 0.012 0.000 1.028 68 N CA 1.532 54.587 53.050 0.009 0.000 0.861 68 N CB -0.100 38.376 38.487 -0.019 0.000 1.029 68 N HN 0.107 nan 8.380 nan 0.000 0.428 69 M N -0.607 119.005 119.600 0.020 0.000 2.086 69 M HA -0.064 4.417 4.480 0.002 0.000 0.261 69 M C 2.115 178.434 176.300 0.032 0.000 1.067 69 M CA 1.704 57.018 55.300 0.023 0.000 1.116 69 M CB -0.704 31.922 32.600 0.044 0.000 1.348 69 M HN 0.337 nan 8.290 nan 0.000 0.407 70 G N 0.059 108.887 108.800 0.047 0.000 2.672 70 G HA2 -0.321 3.640 3.960 0.002 0.000 0.218 70 G HA3 -0.321 3.640 3.960 0.002 0.000 0.218 70 G C 1.523 176.437 174.900 0.023 0.000 1.238 70 G CA 1.449 46.570 45.100 0.035 0.000 0.791 70 G HN 0.580 nan 8.290 nan 0.000 0.606 71 A N -0.679 122.154 122.820 0.021 0.000 1.940 71 A HA -0.089 4.232 4.320 0.002 0.000 0.219 71 A C 2.363 179.952 177.584 0.008 0.000 1.176 71 A CA 2.088 54.133 52.037 0.014 0.000 0.631 71 A CB -0.357 18.650 19.000 0.013 0.000 0.814 71 A HN 0.375 nan 8.150 nan 0.000 0.446 72 Q N -1.156 118.648 119.800 0.006 0.000 2.364 72 Q HA -0.002 4.339 4.340 0.002 0.000 0.207 72 Q C 1.935 177.934 176.000 -0.001 0.000 0.970 72 Q CA 1.056 56.859 55.803 0.000 0.000 0.888 72 Q CB -0.221 28.515 28.738 -0.004 0.000 0.951 72 Q HN 0.796 nan 8.270 nan 0.000 0.469 73 M N -0.674 118.929 119.600 0.004 0.000 2.257 73 M HA -0.099 4.382 4.480 0.002 0.000 0.260 73 M C 2.164 178.466 176.300 0.004 0.000 1.102 73 M CA 0.807 56.109 55.300 0.004 0.000 1.169 73 M CB -0.018 32.588 32.600 0.010 0.000 1.323 73 M HN 0.000 nan 8.290 nan 0.000 0.447 74 V N -0.187 119.732 119.914 0.009 0.000 2.469 74 V HA -0.287 3.834 4.120 0.002 0.000 0.251 74 V C 2.083 178.179 176.094 0.004 0.000 1.064 74 V CA 2.032 64.338 62.300 0.010 0.000 1.066 74 V CB -1.480 30.351 31.823 0.014 0.000 0.667 74 V HN 0.527 nan 8.190 nan 0.000 0.461 75 K N 0.640 121.039 120.400 -0.000 0.000 2.362 75 K HA -0.285 4.036 4.320 0.002 0.000 0.202 75 K C 2.137 178.726 176.600 -0.019 0.000 1.045 75 K CA 1.999 58.282 56.287 -0.006 0.000 0.936 75 K CB -0.148 32.348 32.500 -0.006 0.000 0.747 75 K HN 0.708 nan 8.250 nan 0.000 0.467 76 E N 0.273 120.459 120.200 -0.024 0.000 2.230 76 E HA -0.108 4.243 4.350 0.002 0.000 0.192 76 E C 1.893 178.451 176.600 -0.071 0.000 0.987 76 E CA 0.664 57.035 56.400 -0.049 0.000 0.841 76 E CB 0.202 29.875 29.700 -0.044 0.000 0.783 76 E HN 0.296 nan 8.360 nan 0.000 0.481 77 V N 0.246 120.142 119.914 -0.029 0.000 2.270 77 V HA -0.154 3.967 4.120 0.002 0.000 0.245 77 V C 2.224 178.308 176.094 -0.018 0.000 1.043 77 V CA 2.085 64.382 62.300 -0.004 0.000 1.014 77 V CB -0.581 31.274 31.823 0.054 0.000 0.645 77 V HN 0.267 nan 8.190 nan 0.000 0.447 78 A N -0.307 122.509 122.820 -0.006 0.000 1.972 78 A HA -0.186 4.135 4.320 0.002 0.000 0.219 78 A C 2.585 180.150 177.584 -0.032 0.000 1.169 78 A CA 2.452 54.487 52.037 -0.003 0.000 0.635 78 A CB -1.070 17.932 19.000 0.003 0.000 0.810 78 A HN 0.731 nan 8.150 nan 0.000 0.446 79 S N -1.069 114.597 115.700 -0.057 0.000 2.371 79 S HA -0.117 4.354 4.470 0.002 0.000 0.224 79 S C 2.208 176.729 174.600 -0.131 0.000 1.029 79 S CA 1.424 59.579 58.200 -0.075 0.000 0.978 79 S CB -0.251 62.909 63.200 -0.067 0.000 0.833 79 S HN 0.434 nan 8.310 nan 0.000 0.466 80 K N 1.364 121.628 120.400 -0.227 0.000 2.001 80 K HA 0.073 4.394 4.320 0.002 0.000 0.208 80 K C 2.351 178.713 176.600 -0.397 0.000 1.048 80 K CA 1.209 57.227 56.287 -0.449 0.000 0.932 80 K CB -1.105 30.902 32.500 -0.820 0.000 0.715 80 K HN 0.379 nan 8.250 nan 0.000 0.437 81 A N 2.343 125.057 122.820 -0.176 0.000 1.894 81 A HA -0.316 4.005 4.320 0.002 0.000 0.220 81 A C 2.080 179.679 177.584 0.024 0.000 1.237 81 A CA 2.442 54.551 52.037 0.120 0.000 0.660 81 A CB -1.177 17.902 19.000 0.132 0.000 0.835 81 A HN 0.582 nan 8.150 nan 0.000 0.461 82 N N -0.427 118.255 118.700 -0.029 0.000 2.094 82 N HA -0.201 4.540 4.740 0.002 0.000 0.191 82 N C 0.958 176.409 175.510 -0.098 0.000 1.023 82 N CA 1.829 54.852 53.050 -0.044 0.000 0.857 82 N CB -0.319 38.147 38.487 -0.034 0.000 1.013 82 N HN 0.562 nan 8.380 nan 0.000 0.426 83 D N -0.009 120.321 120.400 -0.118 0.000 2.277 83 D HA -0.026 4.615 4.640 0.002 0.000 0.208 83 D C 1.545 177.728 176.300 -0.194 0.000 0.962 83 D CA 0.619 54.529 54.000 -0.149 0.000 0.865 83 D CB 0.107 40.836 40.800 -0.120 0.000 0.939 83 D HN 0.397 nan 8.370 nan 0.000 0.510 84 A N 1.261 124.016 122.820 -0.108 0.000 1.941 84 A HA 0.374 4.695 4.320 0.002 0.000 0.214 84 A C 2.225 179.763 177.584 -0.076 0.000 1.368 84 A CA 1.080 53.096 52.037 -0.036 0.000 0.651 84 A CB -0.664 18.440 19.000 0.172 0.000 1.064 84 A HN 0.170 nan 8.150 nan 0.000 0.492 85 A N -1.762 121.054 122.820 -0.007 0.000 1.825 85 A HA 0.353 4.674 4.320 0.002 0.000 0.214 85 A C 2.104 179.669 177.584 -0.030 0.000 1.206 85 A CA 2.388 54.426 52.037 0.002 0.000 0.609 85 A CB -1.096 17.929 19.000 0.042 0.000 0.851 85 A HN 1.998 nan 8.150 nan 0.000 0.445 86 G N -2.250 106.527 108.800 -0.039 0.000 2.211 86 G HA2 -0.049 3.912 3.960 0.002 0.000 0.201 86 G HA3 -0.049 3.912 3.960 0.002 0.000 0.201 86 G C -0.170 174.748 174.900 0.030 0.000 0.997 86 G CA 0.621 45.723 45.100 0.002 0.000 0.652 86 G HN 0.844 nan 8.290 nan 0.000 0.500 87 D N -2.151 118.266 120.400 0.028 0.000 2.692 87 D HA 0.551 5.192 4.640 0.002 0.000 0.303 87 D C 1.142 177.461 176.300 0.032 0.000 1.278 87 D CA 1.034 55.052 54.000 0.030 0.000 0.852 87 D CB 0.664 41.483 40.800 0.032 0.000 1.375 87 D HN 1.337 nan 8.370 nan 0.000 0.453 88 G N -0.355 108.462 108.800 0.029 0.000 2.184 88 G HA2 -0.335 3.626 3.960 0.002 0.000 0.264 88 G HA3 -0.335 3.626 3.960 0.002 0.000 0.264 88 G C 1.022 175.945 174.900 0.038 0.000 0.975 88 G CA 1.921 47.041 45.100 0.032 0.000 0.642 88 G HN 0.823 nan 8.290 nan 0.000 0.536 89 T N -2.442 112.132 114.554 0.034 0.000 2.788 89 T HA -0.107 4.244 4.350 0.002 0.000 0.268 89 T C 2.202 176.919 174.700 0.028 0.000 1.044 89 T CA 2.505 64.624 62.100 0.031 0.000 1.139 89 T CB -0.647 68.232 68.868 0.019 0.000 0.867 89 T HN 0.342 nan 8.240 nan 0.000 0.454 90 T N 1.752 116.320 114.554 0.023 0.000 2.777 90 T HA -0.076 4.275 4.350 0.002 0.000 0.266 90 T C 2.251 176.965 174.700 0.024 0.000 1.040 90 T CA 1.748 63.861 62.100 0.021 0.000 1.141 90 T CB -0.903 67.976 68.868 0.017 0.000 0.868 90 T HN 0.493 nan 8.240 nan 0.000 0.444 91 T N 2.085 116.654 114.554 0.026 0.000 2.622 91 T HA -0.085 4.266 4.350 0.002 0.000 0.266 91 T C 2.391 177.109 174.700 0.030 0.000 1.047 91 T CA 1.350 63.465 62.100 0.025 0.000 1.159 91 T CB -0.753 68.129 68.868 0.024 0.000 0.863 91 T HN 0.423 nan 8.240 nan 0.000 0.422 92 A N 1.230 124.074 122.820 0.041 0.000 1.896 92 A HA -0.267 4.054 4.320 0.002 0.000 0.220 92 A C 2.541 180.152 177.584 0.044 0.000 1.206 92 A CA 2.750 54.821 52.037 0.056 0.000 0.647 92 A CB -1.549 17.504 19.000 0.087 0.000 0.828 92 A HN 0.514 nan 8.150 nan 0.000 0.455 93 T N -0.559 114.016 114.554 0.035 0.000 2.788 93 T HA -0.095 4.256 4.350 0.002 0.000 0.268 93 T C 1.836 176.551 174.700 0.024 0.000 1.044 93 T CA 1.605 63.722 62.100 0.028 0.000 1.139 93 T CB -0.399 68.482 68.868 0.021 0.000 0.867 93 T HN 0.224 nan 8.240 nan 0.000 0.454 94 V N 1.130 121.058 119.914 0.022 0.000 2.548 94 V HA -0.028 4.093 4.120 0.002 0.000 0.249 94 V C 2.368 178.474 176.094 0.018 0.000 1.055 94 V CA 1.144 63.455 62.300 0.018 0.000 1.065 94 V CB -0.666 31.167 31.823 0.017 0.000 0.681 94 V HN 0.411 nan 8.190 nan 0.000 0.462 95 L N 0.273 121.508 121.223 0.021 0.000 2.044 95 L HA -0.073 4.268 4.340 0.002 0.000 0.205 95 L C 2.795 179.678 176.870 0.021 0.000 1.075 95 L CA 1.500 56.352 54.840 0.020 0.000 0.747 95 L CB -0.766 41.305 42.059 0.021 0.000 0.903 95 L HN 0.329 nan 8.230 nan 0.000 0.435 96 A N 0.376 123.212 122.820 0.027 0.000 1.908 96 A HA -0.306 4.015 4.320 0.002 0.000 0.218 96 A C 2.193 179.790 177.584 0.021 0.000 1.181 96 A CA 2.086 54.140 52.037 0.028 0.000 0.627 96 A CB -0.679 18.341 19.000 0.034 0.000 0.818 96 A HN 0.589 nan 8.150 nan 0.000 0.445 97 Q N -0.457 119.354 119.800 0.019 0.000 2.291 97 Q HA 0.144 4.485 4.340 0.002 0.000 0.205 97 Q C 1.684 177.692 176.000 0.013 0.000 0.970 97 Q CA 1.792 57.604 55.803 0.015 0.000 0.876 97 Q CB -0.366 28.380 28.738 0.014 0.000 0.935 97 Q HN 0.493 nan 8.270 nan 0.000 0.455 98 A N 0.674 123.502 122.820 0.014 0.000 1.887 98 A HA 0.097 4.418 4.320 0.002 0.000 0.212 98 A C 2.049 179.639 177.584 0.011 0.000 1.198 98 A CA 0.765 52.808 52.037 0.011 0.000 0.628 98 A CB -0.412 18.594 19.000 0.011 0.000 0.847 98 A HN 0.405 nan 8.150 nan 0.000 0.449 99 I N 0.071 120.649 120.570 0.013 0.000 2.163 99 I HA -0.297 3.874 4.170 0.002 0.000 0.243 99 I C 2.313 178.438 176.117 0.012 0.000 1.085 99 I CA 1.498 62.805 61.300 0.012 0.000 1.347 99 I CB -0.440 37.568 38.000 0.015 0.000 1.044 99 I HN 0.294 nan 8.210 nan 0.000 0.408 100 I N 0.425 121.003 120.570 0.013 0.000 2.127 100 I HA -0.315 3.856 4.170 0.002 0.000 0.241 100 I C 2.599 178.721 176.117 0.010 0.000 1.075 100 I CA 1.859 63.166 61.300 0.012 0.000 1.334 100 I CB -0.672 37.336 38.000 0.014 0.000 1.040 100 I HN 0.253 nan 8.210 nan 0.000 0.405 101 T N -0.125 114.434 114.554 0.009 0.000 2.720 101 T HA -0.170 4.181 4.350 0.002 0.000 0.268 101 T C 1.848 176.552 174.700 0.006 0.000 1.037 101 T CA 1.271 63.375 62.100 0.007 0.000 1.144 101 T CB -0.155 68.717 68.868 0.007 0.000 0.864 101 T HN 0.259 nan 8.240 nan 0.000 0.444 102 E N 0.578 120.782 120.200 0.007 0.000 2.051 102 E HA 0.072 4.423 4.350 0.002 0.000 0.189 102 E C 2.514 179.117 176.600 0.006 0.000 0.979 102 E CA 0.899 57.302 56.400 0.006 0.000 0.803 102 E CB -1.009 28.695 29.700 0.006 0.000 0.761 102 E HN 0.488 nan 8.360 nan 0.000 0.451 103 G N 2.105 110.909 108.800 0.007 0.000 2.721 103 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 103 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 103 G C 1.662 176.566 174.900 0.006 0.000 1.265 103 G CA 1.441 46.546 45.100 0.007 0.000 0.796 103 G HN 0.269 nan 8.290 nan 0.000 0.620 104 L N 0.257 121.484 121.223 0.006 0.000 2.189 104 L HA -0.095 4.246 4.340 0.002 0.000 0.214 104 L C 2.820 179.692 176.870 0.003 0.000 1.097 104 L CA 1.460 56.303 54.840 0.005 0.000 0.764 104 L CB -0.374 41.687 42.059 0.003 0.000 0.900 104 L HN 0.254 nan 8.230 nan 0.000 0.436 105 K N 0.333 120.735 120.400 0.003 0.000 2.097 105 K HA -0.148 4.173 4.320 0.002 0.000 0.205 105 K C 2.178 178.780 176.600 0.003 0.000 1.050 105 K CA 1.194 57.483 56.287 0.002 0.000 0.938 105 K CB -0.005 32.496 32.500 0.002 0.000 0.718 105 K HN 0.310 nan 8.250 nan 0.000 0.442 106 A N 0.449 123.271 122.820 0.004 0.000 1.897 106 A HA -0.067 4.254 4.320 0.002 0.000 0.215 106 A C 2.153 179.739 177.584 0.004 0.000 1.181 106 A CA 1.063 53.102 52.037 0.004 0.000 0.620 106 A CB -0.444 18.559 19.000 0.004 0.000 0.821 106 A HN 0.128 nan 8.150 nan 0.000 0.443 107 V N 0.020 119.937 119.914 0.005 0.000 2.392 107 V HA -0.260 3.861 4.120 0.002 0.000 0.249 107 V C 2.889 178.986 176.094 0.005 0.000 1.059 107 V CA 1.875 64.178 62.300 0.006 0.000 1.051 107 V CB -1.027 30.800 31.823 0.007 0.000 0.658 107 V HN 0.593 nan 8.190 nan 0.000 0.455 108 A N -0.499 122.323 122.820 0.003 0.000 2.168 108 A HA 0.218 4.539 4.320 0.002 0.000 0.215 108 A C 2.147 179.732 177.584 0.001 0.000 1.152 108 A CA 1.220 53.258 52.037 0.002 0.000 0.716 108 A CB -0.360 18.641 19.000 0.001 0.000 0.794 108 A HN 0.550 nan 8.150 nan 0.000 0.465 109 A N -1.853 120.968 122.820 0.002 0.000 2.251 109 A HA 0.430 4.751 4.320 0.002 0.000 0.209 109 A C 1.740 179.325 177.584 0.001 0.000 1.187 109 A CA 1.136 53.174 52.037 0.001 0.000 0.823 109 A CB -0.621 18.380 19.000 0.002 0.000 0.846 109 A HN 1.703 nan 8.150 nan 0.000 0.486 110 G N -1.906 106.895 108.800 0.002 0.000 2.175 110 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 110 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 110 G C 0.232 175.134 174.900 0.003 0.000 0.982 110 G CA 0.315 45.416 45.100 0.002 0.000 0.641 110 G HN 0.360 nan 8.290 nan 0.000 0.527 111 M N 0.890 120.492 119.600 0.004 0.000 2.252 111 M HA 0.281 4.762 4.480 0.002 0.000 0.321 111 M C 0.785 177.089 176.300 0.006 0.000 1.070 111 M CA 0.029 55.331 55.300 0.004 0.000 1.143 111 M CB 0.279 32.881 32.600 0.004 0.000 1.498 111 M HN 0.290 nan 8.290 nan 0.000 0.445 112 N N 2.923 121.626 118.700 0.006 0.000 2.415 112 N HA 0.237 4.978 4.740 0.002 0.000 0.246 112 N C -2.300 173.215 175.510 0.009 0.000 1.078 112 N CA -1.921 51.133 53.050 0.007 0.000 0.942 112 N CB 0.869 39.360 38.487 0.007 0.000 1.140 112 N HN 0.201 nan 8.380 nan 0.000 0.501 113 P HA -0.161 nan 4.420 nan 0.000 0.216 113 P C 1.300 178.606 177.300 0.011 0.000 1.153 113 P CA 1.090 64.197 63.100 0.011 0.000 0.858 113 P CB 0.120 31.829 31.700 0.014 0.000 0.789 114 M N -0.821 118.786 119.600 0.012 0.000 2.446 114 M HA -0.114 4.367 4.480 0.002 0.000 0.263 114 M C 1.050 177.356 176.300 0.010 0.000 1.066 114 M CA 1.604 56.911 55.300 0.011 0.000 1.087 114 M CB -1.073 31.535 32.600 0.012 0.000 1.406 114 M HN -0.204 nan 8.290 nan 0.000 0.459 115 D N -0.775 119.630 120.400 0.008 0.000 2.162 115 D HA 0.008 4.649 4.640 0.002 0.000 0.205 115 D C 2.032 178.336 176.300 0.007 0.000 0.964 115 D CA 0.952 54.956 54.000 0.007 0.000 0.847 115 D CB -0.159 40.645 40.800 0.006 0.000 0.988 115 D HN 0.326 nan 8.370 nan 0.000 0.480 116 L N 0.995 122.222 121.223 0.007 0.000 2.043 116 L HA -0.210 4.131 4.340 0.002 0.000 0.212 116 L C 2.512 179.387 176.870 0.008 0.000 1.075 116 L CA 1.262 56.106 54.840 0.007 0.000 0.752 116 L CB -0.375 41.689 42.059 0.008 0.000 0.891 116 L HN 0.027 nan 8.230 nan 0.000 0.432 117 K N 0.343 120.749 120.400 0.009 0.000 2.009 117 K HA -0.214 4.107 4.320 0.002 0.000 0.210 117 K C 2.299 178.904 176.600 0.009 0.000 1.049 117 K CA 1.478 57.771 56.287 0.010 0.000 0.929 117 K CB -0.053 32.455 32.500 0.012 0.000 0.714 117 K HN 0.195 nan 8.250 nan 0.000 0.440 118 R N -0.280 120.225 120.500 0.008 0.000 2.105 118 R HA -0.127 4.214 4.340 0.002 0.000 0.239 118 R C 2.407 178.710 176.300 0.005 0.000 1.135 118 R CA 1.381 57.485 56.100 0.007 0.000 0.967 118 R CB -0.549 29.755 30.300 0.006 0.000 0.861 118 R HN 0.435 nan 8.270 nan 0.000 0.442 119 G N 1.516 110.319 108.800 0.005 0.000 2.464 119 G HA2 -0.233 3.728 3.960 0.002 0.000 0.214 119 G HA3 -0.233 3.728 3.960 0.002 0.000 0.214 119 G C 1.467 176.370 174.900 0.004 0.000 1.218 119 G CA 0.580 45.682 45.100 0.004 0.000 0.794 119 G HN 0.131 nan 8.290 nan 0.000 0.542 120 I N 1.349 121.922 120.570 0.005 0.000 2.121 120 I HA -0.290 3.881 4.170 0.002 0.000 0.243 120 I C 2.440 178.559 176.117 0.003 0.000 1.047 120 I CA 1.896 63.199 61.300 0.005 0.000 1.308 120 I CB -0.166 37.839 38.000 0.008 0.000 1.015 120 I HN 0.119 nan 8.210 nan 0.000 0.410 121 D N 0.246 120.648 120.400 0.004 0.000 2.117 121 D HA -0.204 4.437 4.640 0.002 0.000 0.197 121 D C 2.098 178.398 176.300 -0.001 0.000 0.987 121 D CA 1.183 55.185 54.000 0.003 0.000 0.829 121 D CB -0.286 40.517 40.800 0.005 0.000 0.961 121 D HN 0.337 nan 8.370 nan 0.000 0.460 122 K N 0.699 121.100 120.400 0.001 0.000 2.026 122 K HA -0.108 4.213 4.320 0.002 0.000 0.208 122 K C 2.068 178.667 176.600 -0.002 0.000 1.048 122 K CA 1.227 57.514 56.287 -0.001 0.000 0.929 122 K CB -0.048 32.452 32.500 0.001 0.000 0.713 122 K HN 0.009 nan 8.250 nan 0.000 0.439 123 A N 0.637 123.456 122.820 -0.001 0.000 1.908 123 A HA -0.147 4.174 4.320 0.002 0.000 0.218 123 A C 2.241 179.822 177.584 -0.005 0.000 1.181 123 A CA 1.804 53.840 52.037 -0.002 0.000 0.627 123 A CB -0.710 18.290 19.000 -0.000 0.000 0.818 123 A HN 0.192 nan 8.150 nan 0.000 0.445 124 V N -0.201 119.709 119.914 -0.007 0.000 2.358 124 V HA -0.210 3.911 4.120 0.002 0.000 0.246 124 V C 2.703 178.787 176.094 -0.018 0.000 1.047 124 V CA 2.399 64.691 62.300 -0.014 0.000 1.035 124 V CB -1.173 30.640 31.823 -0.017 0.000 0.658 124 V HN 0.639 nan 8.190 nan 0.000 0.452 125 T N 0.244 114.790 114.554 -0.014 0.000 2.881 125 T HA -0.126 4.225 4.350 0.002 0.000 0.270 125 T C 1.909 176.602 174.700 -0.012 0.000 1.068 125 T CA 1.456 63.547 62.100 -0.014 0.000 1.131 125 T CB -0.272 68.591 68.868 -0.009 0.000 0.871 125 T HN 0.572 nan 8.240 nan 0.000 0.479 126 A N 1.222 124.037 122.820 -0.009 0.000 1.878 126 A HA 0.491 4.812 4.320 0.002 0.000 0.213 126 A C 2.657 180.236 177.584 -0.008 0.000 1.192 126 A CA 1.136 53.169 52.037 -0.007 0.000 0.619 126 A CB -1.035 17.963 19.000 -0.004 0.000 0.837 126 A HN 0.454 nan 8.150 nan 0.000 0.446 127 A N -0.226 122.588 122.820 -0.009 0.000 1.940 127 A HA -0.054 4.267 4.320 0.002 0.000 0.219 127 A C 2.197 179.771 177.584 -0.015 0.000 1.176 127 A CA 1.928 53.959 52.037 -0.010 0.000 0.631 127 A CB -0.960 18.033 19.000 -0.011 0.000 0.814 127 A HN 0.382 nan 8.150 nan 0.000 0.446 128 V N -0.076 119.825 119.914 -0.022 0.000 2.343 128 V HA -0.215 3.906 4.120 0.002 0.000 0.247 128 V C 2.641 178.724 176.094 -0.019 0.000 1.051 128 V CA 2.204 64.487 62.300 -0.027 0.000 1.036 128 V CB -0.723 31.077 31.823 -0.038 0.000 0.654 128 V HN 0.479 nan 8.190 nan 0.000 0.451 129 E N -0.047 120.145 120.200 -0.014 0.000 2.058 129 E HA -0.194 4.157 4.350 0.002 0.000 0.194 129 E C 2.338 178.934 176.600 -0.006 0.000 0.997 129 E CA 1.146 57.541 56.400 -0.009 0.000 0.801 129 E CB -0.324 29.372 29.700 -0.006 0.000 0.746 129 E HN 0.509 nan 8.360 nan 0.000 0.450 130 E N 0.284 120.481 120.200 -0.005 0.000 2.051 130 E HA -0.117 4.234 4.350 0.002 0.000 0.192 130 E C 2.404 179.004 176.600 -0.001 0.000 0.991 130 E CA 0.478 56.877 56.400 -0.002 0.000 0.799 130 E CB -0.329 29.371 29.700 -0.000 0.000 0.748 130 E HN 0.282 nan 8.360 nan 0.000 0.449 131 L N 0.536 121.757 121.223 -0.004 0.000 2.079 131 L HA -0.224 4.117 4.340 0.002 0.000 0.210 131 L C 2.391 179.259 176.870 -0.003 0.000 1.081 131 L CA 1.254 56.091 54.840 -0.004 0.000 0.752 131 L CB -0.341 41.712 42.059 -0.010 0.000 0.896 131 L HN 0.012 nan 8.230 nan 0.000 0.433 132 K N -0.092 120.304 120.400 -0.005 0.000 2.211 132 K HA -0.144 4.177 4.320 0.002 0.000 0.204 132 K C 2.055 178.655 176.600 0.000 0.000 1.047 132 K CA 1.308 57.593 56.287 -0.003 0.000 0.935 132 K CB -0.289 32.209 32.500 -0.004 0.000 0.728 132 K HN 0.352 nan 8.250 nan 0.000 0.452 133 A N 0.049 122.870 122.820 0.001 0.000 1.843 133 A HA -0.065 4.256 4.320 0.002 0.000 0.213 133 A C 1.978 179.566 177.584 0.006 0.000 1.202 133 A CA 0.919 52.958 52.037 0.003 0.000 0.607 133 A CB -0.632 18.370 19.000 0.003 0.000 0.847 133 A HN 0.155 nan 8.150 nan 0.000 0.445 134 L N 0.690 121.917 121.223 0.007 0.000 2.081 134 L HA -0.098 4.243 4.340 0.002 0.000 0.212 134 L C 1.811 178.686 176.870 0.010 0.000 1.080 134 L CA 1.593 56.439 54.840 0.010 0.000 0.754 134 L CB -0.620 41.445 42.059 0.011 0.000 0.893 134 L HN 0.401 nan 8.230 nan 0.000 0.433 135 S N -0.455 115.249 115.700 0.007 0.000 2.563 135 S HA 0.092 4.563 4.470 0.002 0.000 0.294 135 S C 0.347 174.952 174.600 0.008 0.000 1.279 135 S CA -0.142 58.062 58.200 0.007 0.000 1.069 135 S CB 0.460 63.663 63.200 0.005 0.000 0.828 135 S HN 0.201 nan 8.310 nan 0.000 0.497 136 V N 3.420 123.339 119.914 0.009 0.000 2.622 136 V HA 0.512 4.633 4.120 0.002 0.000 0.296 136 V C -2.490 173.609 176.094 0.009 0.000 1.174 136 V CA -2.086 60.220 62.300 0.009 0.000 1.391 136 V CB -1.080 30.749 31.823 0.010 0.000 1.553 136 V HN 0.835 nan 8.190 nan 0.000 0.581 137 P HA -0.270 nan 4.420 nan 0.000 0.299 137 P C -0.339 176.966 177.300 0.008 0.000 1.967 137 P CA 0.854 63.958 63.100 0.007 0.000 1.761 137 P CB -0.024 31.681 31.700 0.007 0.000 0.243 138 C N 1.213 120.518 119.300 0.009 0.000 3.171 138 C HA 0.610 5.071 4.460 0.002 0.000 0.336 138 C C 1.060 176.055 174.990 0.009 0.000 1.035 138 C CA 0.963 59.986 59.018 0.009 0.000 1.361 138 C CB -0.578 27.168 27.740 0.011 0.000 1.804 138 C HN 0.667 nan 8.230 nan 0.000 0.535 139 S N 2.586 118.291 115.700 0.008 0.000 3.249 139 S HA 0.193 4.664 4.470 0.002 0.000 0.237 139 S C 0.307 174.911 174.600 0.006 0.000 1.007 139 S CA 0.708 58.913 58.200 0.007 0.000 0.811 139 S CB -0.207 62.997 63.200 0.007 0.000 0.832 139 S HN 0.935 nan 8.310 nan 0.000 0.573 140 D N 1.867 122.271 120.400 0.006 0.000 2.449 140 D HA 0.127 4.768 4.640 0.002 0.000 0.236 140 D C 0.814 177.117 176.300 0.005 0.000 1.149 140 D CA 0.364 54.367 54.000 0.005 0.000 0.878 140 D CB 0.392 41.195 40.800 0.005 0.000 1.198 140 D HN 0.139 nan 8.370 nan 0.000 0.446 141 S N 0.689 116.391 115.700 0.004 0.000 2.462 141 S HA -0.233 4.238 4.470 0.002 0.000 0.243 141 S C 1.494 176.096 174.600 0.003 0.000 1.003 141 S CA 1.372 59.574 58.200 0.003 0.000 0.970 141 S CB -0.291 62.910 63.200 0.002 0.000 0.762 141 S HN 0.667 nan 8.310 nan 0.000 0.510 142 K N 1.694 122.096 120.400 0.004 0.000 1.973 142 K HA -0.021 4.300 4.320 0.002 0.000 0.210 142 K C 2.350 178.953 176.600 0.005 0.000 1.045 142 K CA 1.179 57.469 56.287 0.004 0.000 0.937 142 K CB -0.504 31.998 32.500 0.004 0.000 0.721 142 K HN 0.244 nan 8.250 nan 0.000 0.438 143 A N 1.732 124.556 122.820 0.006 0.000 1.986 143 A HA -0.180 4.141 4.320 0.002 0.000 0.220 143 A C 2.059 179.648 177.584 0.008 0.000 1.171 143 A CA 1.569 53.610 52.037 0.007 0.000 0.640 143 A CB -0.615 18.390 19.000 0.008 0.000 0.811 143 A HN 0.375 nan 8.150 nan 0.000 0.451 144 I N -0.247 120.327 120.570 0.007 0.000 2.110 144 I HA -0.208 3.963 4.170 0.002 0.000 0.236 144 I C 2.972 179.093 176.117 0.007 0.000 1.068 144 I CA 1.552 62.856 61.300 0.007 0.000 1.333 144 I CB -1.785 36.218 38.000 0.006 0.000 1.054 144 I HN 0.347 nan 8.210 nan 0.000 0.402 145 A N 0.045 122.868 122.820 0.005 0.000 2.024 145 A HA -0.263 4.058 4.320 0.002 0.000 0.220 145 A C 2.184 179.771 177.584 0.004 0.000 1.164 145 A CA 1.818 53.857 52.037 0.003 0.000 0.643 145 A CB -0.616 18.386 19.000 0.002 0.000 0.806 145 A HN 0.527 nan 8.150 nan 0.000 0.451 146 Q N 0.056 119.859 119.800 0.005 0.000 1.803 146 Q HA -0.163 4.178 4.340 0.002 0.000 0.284 146 Q C 2.007 178.011 176.000 0.007 0.000 1.004 146 Q CA 2.750 58.556 55.803 0.005 0.000 0.889 146 Q CB -1.094 27.648 28.738 0.006 0.000 0.949 146 Q HN 0.508 nan 8.270 nan 0.000 0.418 147 V N 0.596 120.516 119.914 0.009 0.000 2.313 147 V HA -0.283 3.838 4.120 0.002 0.000 0.253 147 V C 1.877 177.980 176.094 0.014 0.000 1.070 147 V CA 3.056 65.364 62.300 0.013 0.000 1.057 147 V CB -1.430 30.402 31.823 0.015 0.000 0.653 147 V HN 0.625 nan 8.190 nan 0.000 0.450 148 G N -0.283 108.525 108.800 0.013 0.000 2.587 148 G HA2 -0.397 3.565 3.960 0.002 0.000 0.217 148 G HA3 -0.397 3.565 3.960 0.002 0.000 0.217 148 G C 1.764 176.671 174.900 0.011 0.000 1.240 148 G CA 2.497 47.605 45.100 0.013 0.000 0.794 148 G HN 0.792 nan 8.290 nan 0.000 0.580 149 T N 0.095 114.653 114.554 0.007 0.000 2.760 149 T HA -0.151 4.200 4.350 0.002 0.000 0.269 149 T C 2.330 177.033 174.700 0.006 0.000 1.047 149 T CA 1.563 63.666 62.100 0.005 0.000 1.139 149 T CB -0.353 68.516 68.868 0.002 0.000 0.855 149 T HN 0.326 nan 8.240 nan 0.000 0.471 150 I N 1.164 121.739 120.570 0.007 0.000 2.141 150 I HA -0.103 4.069 4.170 0.002 0.000 0.236 150 I C 3.001 179.125 176.117 0.012 0.000 1.071 150 I CA 1.425 62.729 61.300 0.008 0.000 1.345 150 I CB -0.735 37.270 38.000 0.009 0.000 1.066 150 I HN 0.298 nan 8.210 nan 0.000 0.406 151 S N 0.579 116.289 115.700 0.018 0.000 2.469 151 S HA -0.078 4.393 4.470 0.002 0.000 0.238 151 S C 1.841 176.456 174.600 0.024 0.000 0.998 151 S CA 1.171 59.385 58.200 0.024 0.000 0.957 151 S CB -0.226 62.994 63.200 0.033 0.000 0.764 151 S HN 0.462 nan 8.310 nan 0.000 0.514 152 A N 1.012 123.843 122.820 0.018 0.000 2.251 152 A HA 0.306 4.627 4.320 0.002 0.000 0.209 152 A C 0.694 178.285 177.584 0.011 0.000 1.187 152 A CA 0.379 52.425 52.037 0.015 0.000 0.823 152 A CB -0.705 18.301 19.000 0.011 0.000 0.846 152 A HN 0.812 nan 8.150 nan 0.000 0.486 153 N N -0.853 117.853 118.700 0.010 0.000 2.792 153 N HA -0.224 4.517 4.740 0.002 0.000 0.258 153 N C 0.367 175.878 175.510 0.002 0.000 1.118 153 N CA 0.299 53.353 53.050 0.007 0.000 0.672 153 N CB -1.154 37.337 38.487 0.007 0.000 0.913 153 N HN 0.335 nan 8.380 nan 0.000 0.562 154 S N -1.262 114.438 115.700 0.000 0.000 1.906 154 S HA -0.284 4.187 4.470 0.002 0.000 0.229 154 S C 0.049 174.647 174.600 -0.003 0.000 1.003 154 S CA 1.424 59.622 58.200 -0.004 0.000 1.559 154 S CB -0.995 62.201 63.200 -0.007 0.000 2.023 154 S HN 0.840 nan 8.310 nan 0.000 0.555 155 D N 2.850 123.249 120.400 -0.001 0.000 2.433 155 D HA 0.014 4.655 4.640 0.002 0.000 0.274 155 D C 1.045 177.344 176.300 -0.001 0.000 1.344 155 D CA 0.611 54.610 54.000 -0.001 0.000 0.989 155 D CB 0.233 41.033 40.800 0.001 0.000 1.116 155 D HN 0.622 nan 8.370 nan 0.000 0.533 156 E N 1.351 121.550 120.200 -0.003 0.000 2.110 156 E HA -0.186 4.165 4.350 0.002 0.000 0.193 156 E C 2.015 178.614 176.600 -0.002 0.000 0.988 156 E CA 1.582 57.981 56.400 -0.002 0.000 0.804 156 E CB -0.023 29.675 29.700 -0.004 0.000 0.745 156 E HN 0.690 nan 8.360 nan 0.000 0.458 157 T N -0.597 113.955 114.554 -0.002 0.000 2.737 157 T HA -0.189 4.162 4.350 0.002 0.000 0.269 157 T C 2.039 176.738 174.700 -0.002 0.000 1.040 157 T CA 1.497 63.595 62.100 -0.002 0.000 1.142 157 T CB -0.690 68.177 68.868 -0.003 0.000 0.861 157 T HN -0.040 nan 8.240 nan 0.000 0.456 158 V N 2.275 122.188 119.914 -0.001 0.000 2.221 158 V HA 0.045 4.166 4.120 0.002 0.000 0.242 158 V C 3.199 179.293 176.094 0.000 0.000 1.041 158 V CA 1.861 64.161 62.300 -0.000 0.000 0.995 158 V CB -1.661 30.163 31.823 0.002 0.000 0.635 158 V HN 0.628 nan 8.190 nan 0.000 0.448 159 G N -0.180 108.621 108.800 0.002 0.000 2.562 159 G HA2 -0.387 3.574 3.960 0.002 0.000 0.223 159 G HA3 -0.387 3.574 3.960 0.002 0.000 0.223 159 G C 1.558 176.459 174.900 0.001 0.000 1.102 159 G CA 1.535 46.637 45.100 0.003 0.000 0.742 159 G HN 0.549 nan 8.290 nan 0.000 0.587 160 K N -0.262 120.138 120.400 -0.001 0.000 1.965 160 K HA -0.086 4.235 4.320 0.002 0.000 0.220 160 K C 2.485 179.083 176.600 -0.003 0.000 1.046 160 K CA 1.397 57.683 56.287 -0.002 0.000 0.974 160 K CB -0.404 32.094 32.500 -0.002 0.000 0.738 160 K HN 0.146 nan 8.250 nan 0.000 0.444 161 L N 1.618 122.839 121.223 -0.004 0.000 2.064 161 L HA -0.251 4.090 4.340 0.002 0.000 0.216 161 L C 2.317 179.183 176.870 -0.007 0.000 1.077 161 L CA 1.689 56.525 54.840 -0.006 0.000 0.766 161 L CB -0.648 41.407 42.059 -0.007 0.000 0.890 161 L HN 0.376 nan 8.230 nan 0.000 0.435 162 I N -0.940 119.626 120.570 -0.006 0.000 2.127 162 I HA -0.343 3.828 4.170 0.002 0.000 0.241 162 I C 2.655 178.769 176.117 -0.004 0.000 1.075 162 I CA 1.352 62.648 61.300 -0.007 0.000 1.334 162 I CB -0.766 37.232 38.000 -0.004 0.000 1.040 162 I HN 0.272 nan 8.210 nan 0.000 0.405 163 A N 0.726 123.545 122.820 -0.002 0.000 1.883 163 A HA -0.233 4.088 4.320 0.002 0.000 0.217 163 A C 2.221 179.804 177.584 -0.002 0.000 1.186 163 A CA 1.846 53.883 52.037 -0.001 0.000 0.624 163 A CB -0.676 18.325 19.000 0.000 0.000 0.822 163 A HN 0.480 nan 8.150 nan 0.000 0.444 164 E N -0.093 120.105 120.200 -0.003 0.000 2.038 164 E HA -0.167 4.184 4.350 0.002 0.000 0.195 164 E C 2.381 178.979 176.600 -0.005 0.000 1.000 164 E CA 1.010 57.408 56.400 -0.004 0.000 0.803 164 E CB -0.425 29.273 29.700 -0.004 0.000 0.750 164 E HN 0.608 nan 8.360 nan 0.000 0.448 165 A N 1.853 124.669 122.820 -0.007 0.000 1.848 165 A HA -0.298 4.023 4.320 0.002 0.000 0.217 165 A C 2.290 179.870 177.584 -0.007 0.000 1.220 165 A CA 2.396 54.428 52.037 -0.009 0.000 0.645 165 A CB -0.911 18.081 19.000 -0.012 0.000 0.842 165 A HN 0.182 nan 8.150 nan 0.000 0.451 166 M N -1.158 118.438 119.600 -0.006 0.000 2.192 166 M HA -0.224 4.257 4.480 0.002 0.000 0.259 166 M C 1.726 178.025 176.300 -0.002 0.000 1.071 166 M CA 2.088 57.386 55.300 -0.004 0.000 1.082 166 M CB -0.756 31.843 32.600 -0.002 0.000 1.373 166 M HN 0.545 nan 8.290 nan 0.000 0.408 167 D N 0.269 120.668 120.400 -0.002 0.000 2.350 167 D HA -0.097 4.544 4.640 0.002 0.000 0.216 167 D C 1.922 178.221 176.300 -0.002 0.000 0.968 167 D CA 0.919 54.918 54.000 -0.001 0.000 0.894 167 D CB 0.330 41.129 40.800 -0.001 0.000 0.909 167 D HN 0.130 nan 8.370 nan 0.000 0.520 168 K N -0.466 119.933 120.400 -0.003 0.000 2.159 168 K HA 0.104 4.425 4.320 0.002 0.000 0.210 168 K C 1.523 178.121 176.600 -0.003 0.000 1.026 168 K CA 0.338 56.623 56.287 -0.003 0.000 0.959 168 K CB -0.803 31.694 32.500 -0.005 0.000 0.890 168 K HN 0.022 nan 8.250 nan 0.000 0.459 169 V N 0.838 120.750 119.914 -0.004 0.000 3.633 169 V HA 0.208 4.329 4.120 0.002 0.000 0.283 169 V C 0.180 176.273 176.094 -0.001 0.000 1.305 169 V CA 0.943 63.241 62.300 -0.002 0.000 1.153 169 V CB -0.710 31.110 31.823 -0.004 0.000 0.950 169 V HN 0.628 nan 8.190 nan 0.000 0.432 170 G N 0.456 109.256 108.800 -0.000 0.000 2.712 170 G HA2 -0.194 3.767 3.960 0.002 0.000 0.683 170 G HA3 -0.194 3.767 3.960 0.002 0.000 0.683 170 G C 0.174 175.074 174.900 0.001 0.000 1.320 170 G CA 0.058 45.159 45.100 0.001 0.000 0.847 170 G HN 0.284 nan 8.290 nan 0.000 0.553 171 K N -0.056 120.346 120.400 0.004 0.000 2.148 171 K HA -0.032 4.289 4.320 0.002 0.000 0.204 171 K C 1.891 178.494 176.600 0.005 0.000 1.050 171 K CA 1.807 58.097 56.287 0.005 0.000 0.942 171 K CB 0.010 32.514 32.500 0.007 0.000 0.724 171 K HN 0.417 nan 8.250 nan 0.000 0.446 172 E N 0.112 120.316 120.200 0.007 0.000 2.479 172 E HA 0.067 4.418 4.350 0.002 0.000 0.193 172 E C 0.594 177.198 176.600 0.006 0.000 1.049 172 E CA -0.065 56.340 56.400 0.009 0.000 0.870 172 E CB 0.274 29.982 29.700 0.013 0.000 0.944 172 E HN 0.283 nan 8.360 nan 0.000 0.492 173 G N 0.172 108.974 108.800 0.002 0.000 2.771 173 G HA2 0.153 4.114 3.960 0.002 0.000 0.242 173 G HA3 0.153 4.114 3.960 0.002 0.000 0.242 173 G C -0.203 174.692 174.900 -0.007 0.000 1.233 173 G CA -0.434 44.665 45.100 -0.001 0.000 0.858 173 G HN 0.052 nan 8.290 nan 0.000 0.591 174 V N 1.132 121.040 119.914 -0.011 0.000 2.350 174 V HA 0.335 4.456 4.120 0.002 0.000 0.276 174 V C -0.278 175.799 176.094 -0.028 0.000 1.028 174 V CA -0.404 61.883 62.300 -0.021 0.000 0.860 174 V CB 0.817 32.626 31.823 -0.022 0.000 0.990 174 V HN 0.449 nan 8.190 nan 0.000 0.453 175 I N 4.798 125.345 120.570 -0.037 0.000 2.493 175 I HA 0.740 4.911 4.170 0.002 0.000 0.298 175 I C 0.533 176.619 176.117 -0.052 0.000 0.998 175 I CA 0.094 61.370 61.300 -0.040 0.000 1.137 175 I CB 2.205 40.182 38.000 -0.039 0.000 1.310 175 I HN 0.792 nan 8.210 nan 0.000 0.445 176 T N 1.800 116.327 114.554 -0.046 0.000 2.831 176 T HA 0.916 5.267 4.350 0.002 0.000 0.287 176 T C -0.900 173.775 174.700 -0.041 0.000 1.070 176 T CA -0.796 61.275 62.100 -0.049 0.000 1.010 176 T CB 1.664 70.506 68.868 -0.045 0.000 1.264 176 T HN 0.257 nan 8.240 nan 0.000 0.532 177 V N 0.776 120.667 119.914 -0.039 0.000 2.760 177 V HA 0.641 4.762 4.120 0.002 0.000 0.309 177 V C -0.944 175.136 176.094 -0.023 0.000 1.077 177 V CA -0.811 61.472 62.300 -0.030 0.000 0.910 177 V CB 1.832 33.637 31.823 -0.030 0.000 1.008 177 V HN 1.052 nan 8.190 nan 0.000 0.424 178 E N 1.435 121.624 120.200 -0.018 0.000 2.367 178 E HA 0.474 4.825 4.350 0.002 0.000 0.273 178 E C -1.716 174.877 176.600 -0.011 0.000 0.903 178 E CA -1.060 55.331 56.400 -0.015 0.000 0.764 178 E CB 2.269 31.959 29.700 -0.016 0.000 1.252 178 E HN 0.691 nan 8.360 nan 0.000 0.446 179 D N 0.840 121.234 120.400 -0.009 0.000 2.443 179 D HA 0.240 4.881 4.640 0.002 0.000 0.239 179 D C 0.169 176.465 176.300 -0.007 0.000 1.136 179 D CA 0.462 54.458 54.000 -0.006 0.000 0.879 179 D CB 0.627 41.424 40.800 -0.004 0.000 1.195 179 D HN 0.455 nan 8.370 nan 0.000 0.443 180 G N -0.122 108.674 108.800 -0.006 0.000 2.432 180 G HA2 0.286 4.247 3.960 0.002 0.000 0.257 180 G HA3 0.286 4.247 3.960 0.002 0.000 0.257 180 G C 1.193 176.090 174.900 -0.005 0.000 1.238 180 G CA -0.323 44.774 45.100 -0.006 0.000 0.838 180 G HN 0.525 nan 8.290 nan 0.000 0.547 181 T N 0.161 114.711 114.554 -0.006 0.000 2.857 181 T HA 0.169 4.520 4.350 0.002 0.000 0.266 181 T C 1.450 176.147 174.700 -0.004 0.000 1.048 181 T CA 1.231 63.328 62.100 -0.005 0.000 1.139 181 T CB -0.079 68.786 68.868 -0.006 0.000 0.874 181 T HN 0.704 nan 8.240 nan 0.000 0.455 182 G N 0.566 109.364 108.800 -0.004 0.000 3.247 182 G HA2 0.523 4.484 3.960 0.002 0.000 0.163 182 G HA3 0.523 4.484 3.960 0.002 0.000 0.163 182 G C 0.206 175.104 174.900 -0.003 0.000 1.206 182 G CA -0.093 45.004 45.100 -0.003 0.000 0.918 182 G HN 0.284 nan 8.290 nan 0.000 0.625 183 L N -0.777 120.444 121.223 -0.003 0.000 2.554 183 L HA 0.423 4.764 4.340 0.002 0.000 0.225 183 L C 0.574 177.442 176.870 -0.003 0.000 1.104 183 L CA 0.403 55.241 54.840 -0.003 0.000 0.866 183 L CB -0.132 41.926 42.059 -0.003 0.000 1.047 183 L HN 0.168 nan 8.230 nan 0.000 0.468 184 Q N 1.051 120.849 119.800 -0.004 0.000 2.230 184 Q HA 0.225 4.566 4.340 0.002 0.000 0.248 184 Q C -0.842 175.155 176.000 -0.005 0.000 0.915 184 Q CA -0.329 55.471 55.803 -0.004 0.000 0.900 184 Q CB 1.315 30.051 28.738 -0.004 0.000 1.229 184 Q HN 0.207 nan 8.270 nan 0.000 0.439 185 D N 1.630 122.027 120.400 -0.005 0.000 2.339 185 D HA 0.233 4.874 4.640 0.002 0.000 0.245 185 D C -0.400 175.896 176.300 -0.006 0.000 1.115 185 D CA 0.137 54.133 54.000 -0.006 0.000 0.917 185 D CB 0.858 41.655 40.800 -0.006 0.000 1.192 185 D HN 0.282 nan 8.370 nan 0.000 0.428 186 E N 0.580 120.776 120.200 -0.008 0.000 2.278 186 E HA 0.391 4.742 4.350 0.002 0.000 0.272 186 E C -0.948 175.646 176.600 -0.010 0.000 0.890 186 E CA -0.601 55.794 56.400 -0.008 0.000 0.770 186 E CB 2.431 32.126 29.700 -0.008 0.000 1.212 186 E HN 0.200 nan 8.360 nan 0.000 0.415 187 L N 3.661 124.879 121.223 -0.009 0.000 2.319 187 L HA 0.500 4.841 4.340 0.002 0.000 0.281 187 L C -1.467 175.398 176.870 -0.010 0.000 1.005 187 L CA -0.433 54.401 54.840 -0.010 0.000 0.828 187 L CB 0.737 42.791 42.059 -0.009 0.000 1.227 187 L HN 0.535 nan 8.230 nan 0.000 0.415 188 D N 4.437 124.830 120.400 -0.011 0.000 2.738 188 D HA 0.387 5.028 4.640 0.002 0.000 0.237 188 D C -0.803 175.490 176.300 -0.011 0.000 1.123 188 D CA -0.165 53.829 54.000 -0.011 0.000 0.856 188 D CB 2.940 43.733 40.800 -0.011 0.000 1.552 188 D HN 0.323 nan 8.370 nan 0.000 0.480 189 V N -0.552 119.356 119.914 -0.010 0.000 2.435 189 V HA 0.807 4.928 4.120 0.002 0.000 0.290 189 V C -0.114 175.975 176.094 -0.010 0.000 1.030 189 V CA -0.550 61.745 62.300 -0.010 0.000 0.881 189 V CB 1.454 33.272 31.823 -0.007 0.000 0.983 189 V HN 0.329 nan 8.190 nan 0.000 0.445 190 V N 2.853 122.761 119.914 -0.011 0.000 3.114 190 V HA 0.559 4.680 4.120 0.002 0.000 0.308 190 V C -0.432 175.657 176.094 -0.009 0.000 1.168 190 V CA -0.599 61.694 62.300 -0.011 0.000 1.015 190 V CB 2.349 34.163 31.823 -0.014 0.000 1.050 190 V HN 1.036 nan 8.190 nan 0.000 0.433 191 E N 2.829 123.024 120.200 -0.008 0.000 2.498 191 E HA 0.471 4.822 4.350 0.002 0.000 0.252 191 E C 0.241 176.837 176.600 -0.007 0.000 1.025 191 E CA 1.051 57.447 56.400 -0.006 0.000 0.938 191 E CB 0.551 30.248 29.700 -0.006 0.000 0.947 191 E HN 1.094 nan 8.360 nan 0.000 0.478 192 G N 1.557 110.360 108.800 0.005 0.000 2.430 192 G HA2 0.512 4.473 3.960 0.002 0.000 0.300 192 G HA3 0.512 4.473 3.960 0.002 0.000 0.300 192 G C -1.306 173.605 174.900 0.018 0.000 1.330 192 G CA -0.689 44.415 45.100 0.007 0.000 0.813 192 G HN 0.383 nan 8.290 nan 0.000 0.487 193 M N -0.065 119.547 119.600 0.021 0.000 2.562 193 M HA 0.598 5.079 4.480 0.002 0.000 0.281 193 M C -2.240 174.064 176.300 0.007 0.000 1.195 193 M CA -0.649 54.679 55.300 0.046 0.000 0.888 193 M CB 2.457 35.122 32.600 0.108 0.000 1.731 193 M HN 0.767 nan 8.290 nan 0.000 0.493 194 Q N 3.543 123.350 119.800 0.012 0.000 2.305 194 Q HA 0.659 5.000 4.340 0.002 0.000 0.271 194 Q C -2.225 173.785 176.000 0.015 0.000 1.046 194 Q CA -0.634 55.113 55.803 -0.094 0.000 0.798 194 Q CB 2.037 30.721 28.738 -0.089 0.000 1.286 194 Q HN 0.586 nan 8.270 nan 0.000 0.435 195 F N -0.107 119.846 119.950 0.006 0.000 2.603 195 F HA 0.515 5.043 4.527 0.002 0.000 0.317 195 F C -0.447 175.358 175.800 0.009 0.000 1.066 195 F CA -1.250 56.755 58.000 0.009 0.000 0.941 195 F CB 1.150 40.157 39.000 0.011 0.000 1.291 195 F HN 0.326 nan 8.300 nan 0.000 0.472 196 D N 2.358 122.921 120.400 0.273 0.000 2.671 196 D HA 0.171 4.812 4.640 0.002 0.000 0.228 196 D C -0.470 175.939 176.300 0.182 0.000 1.102 196 D CA 0.450 54.541 54.000 0.151 0.000 1.044 196 D CB -0.061 40.805 40.800 0.109 0.000 1.113 196 D HN 0.404 nan 8.370 nan 0.000 0.480 197 R N -0.439 120.176 120.500 0.191 0.000 2.564 197 R HA 0.516 4.857 4.340 0.002 0.000 0.284 197 R C 0.042 176.367 176.300 0.041 0.000 1.031 197 R CA -0.554 55.650 56.100 0.174 0.000 0.904 197 R CB 1.936 32.459 30.300 0.372 0.000 1.199 197 R HN 0.187 nan 8.270 nan 0.000 0.443 198 G N 1.429 110.210 108.800 -0.031 0.000 2.488 198 G HA2 0.330 4.291 3.960 0.002 0.000 0.318 198 G HA3 0.330 4.291 3.960 0.002 0.000 0.318 198 G C -0.838 174.009 174.900 -0.089 0.000 1.188 198 G CA -0.567 44.425 45.100 -0.181 0.000 0.944 198 G HN 0.539 nan 8.290 nan 0.000 0.495 199 Y N -1.144 119.224 120.300 0.114 0.000 2.652 199 Y HA 0.293 4.844 4.550 0.002 0.000 0.344 199 Y C 0.984 177.013 175.900 0.216 0.000 1.254 199 Y CA -1.147 57.061 58.100 0.180 0.000 1.480 199 Y CB 0.274 38.893 38.460 0.264 0.000 1.345 199 Y HN 0.140 nan 8.280 nan 0.000 0.617 200 L N 1.426 122.974 121.223 0.542 0.000 2.591 200 L HA 0.249 4.590 4.340 0.002 0.000 0.228 200 L C 0.298 177.418 176.870 0.416 0.000 1.133 200 L CA 0.710 55.801 54.840 0.418 0.000 0.880 200 L CB -0.599 41.660 42.059 0.333 0.000 1.033 200 L HN 0.774 nan 8.230 nan 0.000 0.450 201 S N -1.910 114.086 115.700 0.493 0.000 2.570 201 S HA 0.343 4.814 4.470 0.002 0.000 0.286 201 S C -2.435 172.097 174.600 -0.114 0.000 1.143 201 S CA -0.661 57.593 58.200 0.091 0.000 0.921 201 S CB 1.365 64.356 63.200 -0.350 0.000 1.108 201 S HN -0.192 nan 8.310 nan 0.000 0.456 202 P HA 0.009 nan 4.420 nan 0.000 0.234 202 P C 0.176 177.264 177.300 -0.354 0.000 1.162 202 P CA 0.794 63.654 63.100 -0.401 0.000 0.759 202 P CB -0.159 31.483 31.700 -0.096 0.000 0.813 203 Y N -3.059 116.951 120.300 -0.484 0.000 2.490 203 Y HA 0.125 4.676 4.550 0.002 0.000 0.281 203 Y C 1.483 177.133 175.900 -0.418 0.000 1.174 203 Y CA 0.257 58.098 58.100 -0.432 0.000 1.295 203 Y CB -0.791 37.406 38.460 -0.437 0.000 1.062 203 Y HN -0.059 nan 8.280 nan 0.000 0.522 204 F N -0.580 119.331 119.950 -0.066 0.000 2.664 204 F HA 0.144 4.672 4.527 0.002 0.000 0.296 204 F C 0.940 176.676 175.800 -0.105 0.000 1.125 204 F CA -0.697 57.266 58.000 -0.062 0.000 1.444 204 F CB -0.529 38.450 39.000 -0.036 0.000 1.114 204 F HN -0.195 nan 8.300 nan 0.000 0.576 205 I N 3.329 123.863 120.570 -0.059 0.000 2.845 205 I HA -0.174 3.997 4.170 0.002 0.000 0.290 205 I C 1.276 177.369 176.117 -0.039 0.000 1.202 205 I CA 0.376 61.627 61.300 -0.081 0.000 1.406 205 I CB 0.249 38.145 38.000 -0.173 0.000 1.383 205 I HN 0.289 nan 8.210 nan 0.000 0.549 206 N N 6.262 124.960 118.700 -0.004 0.000 2.294 206 N HA 0.001 4.742 4.740 0.002 0.000 0.186 206 N C -0.004 175.499 175.510 -0.012 0.000 1.107 206 N CA 0.017 53.064 53.050 -0.004 0.000 0.884 206 N CB 0.542 39.039 38.487 0.017 0.000 1.030 206 N HN 0.404 nan 8.380 nan 0.000 0.482 207 K N 2.353 122.748 120.400 -0.009 0.000 2.357 207 K HA 0.276 4.597 4.320 0.002 0.000 0.251 207 K C -1.792 174.798 176.600 -0.016 0.000 1.069 207 K CA -1.643 54.640 56.287 -0.008 0.000 0.994 207 K CB 2.195 34.698 32.500 0.005 0.000 1.411 207 K HN 0.038 nan 8.250 nan 0.000 0.450 208 P HA -0.170 nan 4.420 nan 0.000 0.218 208 P C 0.756 178.043 177.300 -0.023 0.000 1.149 208 P CA 1.152 64.226 63.100 -0.045 0.000 0.817 208 P CB 0.554 32.218 31.700 -0.060 0.000 0.785 209 E N 0.244 120.439 120.200 -0.009 0.000 2.005 209 E HA -0.116 4.235 4.350 0.002 0.000 0.198 209 E C 2.033 178.642 176.600 0.015 0.000 1.010 209 E CA 1.786 58.188 56.400 0.004 0.000 0.825 209 E CB -1.549 28.156 29.700 0.008 0.000 0.769 209 E HN 0.281 nan 8.360 nan 0.000 0.456 210 T N -0.420 114.146 114.554 0.020 0.000 2.929 210 T HA 0.051 4.402 4.350 0.002 0.000 0.271 210 T C 1.302 176.032 174.700 0.050 0.000 1.085 210 T CA 1.018 63.139 62.100 0.036 0.000 1.125 210 T CB -0.346 68.541 68.868 0.033 0.000 0.874 210 T HN 0.487 nan 8.240 nan 0.000 0.494 211 G N 1.314 110.136 108.800 0.037 0.000 2.272 211 G HA2 0.067 4.028 3.960 0.002 0.000 0.280 211 G HA3 0.067 4.028 3.960 0.002 0.000 0.280 211 G C 0.025 174.988 174.900 0.104 0.000 1.067 211 G CA 0.024 45.154 45.100 0.051 0.000 0.902 211 G HN 0.986 nan 8.290 nan 0.000 0.500 212 A N -1.542 121.323 122.820 0.075 0.000 2.483 212 A HA 0.948 5.269 4.320 0.002 0.000 0.286 212 A C -0.465 177.163 177.584 0.073 0.000 1.207 212 A CA -0.246 51.856 52.037 0.110 0.000 0.764 212 A CB 1.925 20.973 19.000 0.080 0.000 1.341 212 A HN 1.288 nan 8.150 nan 0.000 0.428 213 V N 1.658 121.627 119.914 0.092 0.000 2.325 213 V HA 0.326 4.447 4.120 0.002 0.000 0.280 213 V C -0.580 175.538 176.094 0.039 0.000 1.016 213 V CA -0.328 62.013 62.300 0.068 0.000 0.818 213 V CB 0.797 32.680 31.823 0.101 0.000 1.019 213 V HN 0.839 nan 8.190 nan 0.000 0.434 214 E N 5.307 125.522 120.200 0.024 0.000 2.174 214 E HA 0.653 5.004 4.350 0.002 0.000 0.282 214 E C -1.136 175.468 176.600 0.007 0.000 0.992 214 E CA -0.492 55.913 56.400 0.009 0.000 0.803 214 E CB 2.171 31.874 29.700 0.004 0.000 1.090 214 E HN 0.509 nan 8.360 nan 0.000 0.396 215 L N 2.699 123.921 121.223 -0.001 0.000 2.385 215 L HA 0.357 4.698 4.340 0.002 0.000 0.273 215 L C -0.082 176.781 176.870 -0.013 0.000 0.990 215 L CA -0.928 53.911 54.840 -0.002 0.000 0.821 215 L CB 1.860 43.919 42.059 -0.001 0.000 1.279 215 L HN 0.347 nan 8.230 nan 0.000 0.412 216 E N 1.765 121.959 120.200 -0.011 0.000 2.167 216 E HA 0.114 4.465 4.350 0.002 0.000 0.284 216 E C 0.324 176.898 176.600 -0.043 0.000 1.016 216 E CA -0.133 56.253 56.400 -0.023 0.000 0.817 216 E CB 1.597 31.288 29.700 -0.014 0.000 1.080 216 E HN 0.691 nan 8.360 nan 0.000 0.397 217 S N 2.563 118.223 115.700 -0.066 0.000 3.243 217 S HA -0.149 4.322 4.470 0.002 0.000 0.333 217 S C -2.339 172.150 174.600 -0.186 0.000 0.913 217 S CA -0.139 57.990 58.200 -0.119 0.000 1.310 217 S CB -1.523 61.604 63.200 -0.122 0.000 0.894 217 S HN 0.239 nan 8.310 nan 0.000 0.498 218 P HA 0.647 nan 4.420 nan 0.000 0.283 218 P C 0.018 177.208 177.300 -0.184 0.000 1.278 218 P CA -0.988 62.049 63.100 -0.106 0.000 0.834 218 P CB 0.366 32.068 31.700 0.003 0.000 1.150 219 F N -0.159 119.790 119.950 -0.002 0.000 2.382 219 F HA 0.406 4.934 4.527 0.002 0.000 0.331 219 F C 0.786 176.586 175.800 0.000 0.000 1.121 219 F CA -0.057 57.943 58.000 0.000 0.000 1.183 219 F CB 0.234 39.234 39.000 -0.001 0.000 1.207 219 F HN 0.006 nan 8.300 nan 0.000 0.555 220 I N 3.415 124.098 120.570 0.188 0.000 2.436 220 I HA 0.242 4.413 4.170 0.002 0.000 0.289 220 I C -1.029 175.145 176.117 0.095 0.000 1.010 220 I CA -0.480 60.887 61.300 0.111 0.000 1.098 220 I CB 1.628 39.674 38.000 0.077 0.000 1.266 220 I HN 0.336 nan 8.210 nan 0.000 0.434 221 L N 7.695 128.959 121.223 0.067 0.000 2.275 221 L HA 0.538 4.879 4.340 0.002 0.000 0.288 221 L C -1.134 175.754 176.870 0.029 0.000 1.046 221 L CA -0.484 54.381 54.840 0.041 0.000 0.805 221 L CB 1.152 43.225 42.059 0.024 0.000 1.193 221 L HN 0.608 nan 8.230 nan 0.000 0.426 222 L N 6.060 127.296 121.223 0.021 0.000 2.356 222 L HA 0.492 4.833 4.340 0.002 0.000 0.264 222 L C 0.027 176.897 176.870 -0.000 0.000 1.029 222 L CA -0.240 54.605 54.840 0.009 0.000 0.897 222 L CB 1.379 43.442 42.059 0.007 0.000 1.256 222 L HN 0.670 nan 8.230 nan 0.000 0.444 223 A N 0.808 123.626 122.820 -0.002 0.000 2.317 223 A HA 0.378 4.699 4.320 0.002 0.000 0.327 223 A C 0.318 177.897 177.584 -0.009 0.000 1.178 223 A CA -0.442 51.593 52.037 -0.003 0.000 0.817 223 A CB 1.215 20.215 19.000 0.001 0.000 1.189 223 A HN 0.682 nan 8.150 nan 0.000 0.489 224 D N 0.633 121.028 120.400 -0.009 0.000 2.305 224 D HA 0.024 4.665 4.640 0.002 0.000 0.206 224 D C 0.798 177.095 176.300 -0.005 0.000 0.974 224 D CA 1.032 55.025 54.000 -0.011 0.000 0.871 224 D CB 0.158 40.950 40.800 -0.012 0.000 0.947 224 D HN 0.688 nan 8.370 nan 0.000 0.516 225 K N -0.595 119.805 120.400 -0.001 0.000 2.210 225 K HA 0.443 4.764 4.320 0.002 0.000 0.236 225 K C -0.421 176.184 176.600 0.007 0.000 1.016 225 K CA -0.951 55.338 56.287 0.003 0.000 0.913 225 K CB 1.150 33.652 32.500 0.003 0.000 1.141 225 K HN -0.350 nan 8.250 nan 0.000 0.462 226 K N 0.637 121.043 120.400 0.011 0.000 2.270 226 K HA 0.196 4.517 4.320 0.002 0.000 0.276 226 K C -0.486 176.122 176.600 0.014 0.000 1.023 226 K CA -0.325 55.970 56.287 0.015 0.000 0.955 226 K CB 0.519 33.028 32.500 0.016 0.000 0.975 226 K HN 0.424 nan 8.250 nan 0.000 0.471 227 I N 3.414 123.996 120.570 0.019 0.000 2.388 227 I HA 0.061 4.232 4.170 0.002 0.000 0.281 227 I C 0.854 176.984 176.117 0.021 0.000 1.046 227 I CA 0.044 61.356 61.300 0.019 0.000 1.187 227 I CB 0.182 38.195 38.000 0.022 0.000 1.351 227 I HN 0.722 nan 8.210 nan 0.000 0.472 228 S N 4.263 119.973 115.700 0.016 0.000 2.527 228 S HA 0.131 4.602 4.470 0.002 0.000 0.225 228 S C 0.904 175.512 174.600 0.012 0.000 1.046 228 S CA -0.034 58.175 58.200 0.015 0.000 0.929 228 S CB 0.159 63.366 63.200 0.011 0.000 0.851 228 S HN 0.577 nan 8.310 nan 0.000 0.565 229 N N 1.188 119.894 118.700 0.010 0.000 2.513 229 N HA 0.304 5.045 4.740 0.002 0.000 0.274 229 N C 0.164 175.679 175.510 0.009 0.000 1.189 229 N CA -0.077 52.977 53.050 0.007 0.000 0.975 229 N CB 1.006 39.496 38.487 0.005 0.000 1.157 229 N HN 0.321 nan 8.380 nan 0.000 0.465 230 I N 1.115 121.690 120.570 0.008 0.000 3.956 230 I HA 0.204 4.375 4.170 0.002 0.000 0.333 230 I C 2.154 178.273 176.117 0.005 0.000 1.302 230 I CA -0.095 61.210 61.300 0.009 0.000 1.122 230 I CB -0.153 37.853 38.000 0.011 0.000 1.013 230 I HN 0.456 nan 8.210 nan 0.000 0.405 231 R N 2.037 122.538 120.500 0.002 0.000 2.090 231 R HA -0.116 4.225 4.340 0.002 0.000 0.228 231 R C 1.392 177.690 176.300 -0.002 0.000 1.110 231 R CA 1.496 57.596 56.100 -0.000 0.000 0.973 231 R CB 0.103 30.402 30.300 -0.001 0.000 0.869 231 R HN 0.390 nan 8.270 nan 0.000 0.440 232 E N -0.169 120.030 120.200 -0.002 0.000 2.516 232 E HA -0.111 4.240 4.350 0.002 0.000 0.199 232 E C 1.363 177.959 176.600 -0.006 0.000 1.069 232 E CA 0.550 56.948 56.400 -0.004 0.000 0.876 232 E CB 0.004 29.702 29.700 -0.002 0.000 0.843 232 E HN 0.207 nan 8.360 nan 0.000 0.530 233 M N -0.098 119.500 119.600 -0.004 0.000 2.357 233 M HA 0.103 4.584 4.480 0.002 0.000 0.266 233 M C 1.520 177.812 176.300 -0.013 0.000 1.095 233 M CA 0.985 56.282 55.300 -0.006 0.000 1.156 233 M CB 0.177 32.778 32.600 0.001 0.000 1.365 233 M HN 0.111 nan 8.290 nan 0.000 0.447 234 L N 0.405 121.622 121.223 -0.011 0.000 2.079 234 L HA -0.173 4.168 4.340 0.002 0.000 0.210 234 L C -0.595 176.261 176.870 -0.023 0.000 1.081 234 L CA 1.155 55.987 54.840 -0.015 0.000 0.752 234 L CB -2.339 39.713 42.059 -0.010 0.000 0.896 234 L HN 0.245 nan 8.230 nan 0.000 0.433 235 P HA -0.149 nan 4.420 nan 0.000 0.215 235 P C 1.708 178.981 177.300 -0.045 0.000 1.153 235 P CA 1.932 65.014 63.100 -0.030 0.000 0.853 235 P CB -0.101 31.584 31.700 -0.025 0.000 0.788 236 V N -3.150 116.735 119.914 -0.048 0.000 2.575 236 V HA 0.008 4.129 4.120 0.002 0.000 0.242 236 V C 2.402 178.445 176.094 -0.085 0.000 1.045 236 V CA 0.720 62.975 62.300 -0.074 0.000 1.065 236 V CB -1.812 29.972 31.823 -0.065 0.000 0.717 236 V HN -0.102 nan 8.190 nan 0.000 0.467 237 L N 0.870 122.061 121.223 -0.054 0.000 2.362 237 L HA 0.051 4.392 4.340 0.002 0.000 0.219 237 L C 2.301 179.144 176.870 -0.045 0.000 1.134 237 L CA 1.961 56.775 54.840 -0.044 0.000 0.807 237 L CB -0.741 41.307 42.059 -0.019 0.000 0.927 237 L HN 0.552 nan 8.230 nan 0.000 0.447 238 E N -1.283 118.888 120.200 -0.048 0.000 2.364 238 E HA 0.031 4.382 4.350 0.002 0.000 0.196 238 E C 1.941 178.505 176.600 -0.060 0.000 0.990 238 E CA 0.630 57.005 56.400 -0.042 0.000 0.886 238 E CB 0.318 30.000 29.700 -0.030 0.000 0.866 238 E HN 0.525 nan 8.360 nan 0.000 0.493 239 A N 0.909 123.676 122.820 -0.089 0.000 2.016 239 A HA -0.065 4.256 4.320 0.002 0.000 0.217 239 A C 2.158 179.635 177.584 -0.180 0.000 1.162 239 A CA 1.201 53.166 52.037 -0.120 0.000 0.662 239 A CB -0.281 18.639 19.000 -0.135 0.000 0.812 239 A HN 0.220 nan 8.150 nan 0.000 0.450 240 V N -3.816 115.974 119.914 -0.206 0.000 3.608 240 V HA 0.410 4.531 4.120 0.002 0.000 0.269 240 V C 2.020 178.068 176.094 -0.077 0.000 1.245 240 V CA 1.030 63.185 62.300 -0.240 0.000 1.138 240 V CB -0.530 31.115 31.823 -0.296 0.000 0.841 240 V HN 0.393 nan 8.190 nan 0.000 0.451 241 A N 1.156 123.944 122.820 -0.054 0.000 1.897 241 A HA 0.009 4.330 4.320 0.002 0.000 0.215 241 A C 2.176 179.756 177.584 -0.007 0.000 1.181 241 A CA 1.580 53.607 52.037 -0.016 0.000 0.620 241 A CB -0.358 18.633 19.000 -0.014 0.000 0.821 241 A HN 0.552 nan 8.150 nan 0.000 0.443 242 K N -0.310 120.078 120.400 -0.021 0.000 2.444 242 K HA 0.286 4.608 4.320 0.002 0.000 0.193 242 K C 1.223 177.825 176.600 0.004 0.000 1.024 242 K CA 0.460 56.742 56.287 -0.008 0.000 1.077 242 K CB 0.137 32.627 32.500 -0.015 0.000 0.833 242 K HN 0.400 nan 8.250 nan 0.000 0.517 243 A N 0.286 123.110 122.820 0.006 0.000 2.308 243 A HA 0.284 4.605 4.320 0.002 0.000 0.217 243 A C 1.520 179.175 177.584 0.118 0.000 1.216 243 A CA 0.606 52.683 52.037 0.066 0.000 0.864 243 A CB -0.128 18.901 19.000 0.049 0.000 0.902 243 A HN 0.355 nan 8.150 nan 0.000 0.499 244 G N -0.073 108.775 108.800 0.079 0.000 2.353 244 G HA2 -0.329 3.632 3.960 0.002 0.000 0.258 244 G HA3 -0.329 3.632 3.960 0.002 0.000 0.258 244 G C 0.459 175.418 174.900 0.099 0.000 1.013 244 G CA 0.955 46.100 45.100 0.076 0.000 0.622 244 G HN 0.607 nan 8.290 nan 0.000 0.535 245 K N 1.342 121.846 120.400 0.174 0.000 2.098 245 K HA 0.517 4.838 4.320 0.002 0.000 0.257 245 K C -2.216 174.495 176.600 0.185 0.000 0.999 245 K CA -1.716 54.684 56.287 0.188 0.000 0.924 245 K CB 0.981 33.635 32.500 0.257 0.000 1.028 245 K HN 0.097 nan 8.250 nan 0.000 0.466 246 P HA 0.184 nan 4.420 nan 0.000 0.286 246 P C -1.099 176.298 177.300 0.162 0.000 1.293 246 P CA -0.593 62.573 63.100 0.109 0.000 0.770 246 P CB 0.530 32.266 31.700 0.060 0.000 1.206 247 L N 0.300 121.583 121.223 0.101 0.000 2.526 247 L HA 0.430 4.771 4.340 0.002 0.000 0.263 247 L C -1.873 175.017 176.870 0.033 0.000 0.943 247 L CA -0.744 54.160 54.840 0.107 0.000 0.859 247 L CB 1.629 43.736 42.059 0.081 0.000 1.313 247 L HN 0.277 nan 8.230 nan 0.000 0.406 248 L N 5.701 126.949 121.223 0.041 0.000 2.317 248 L HA 0.564 4.905 4.340 0.002 0.000 0.281 248 L C -0.791 176.084 176.870 0.009 0.000 1.024 248 L CA -0.538 54.303 54.840 0.001 0.000 0.810 248 L CB 1.790 43.862 42.059 0.022 0.000 1.240 248 L HN 0.623 nan 8.230 nan 0.000 0.427 249 I N 6.088 126.644 120.570 -0.023 0.000 2.355 249 I HA 0.374 4.545 4.170 0.002 0.000 0.288 249 I C -0.333 175.794 176.117 0.017 0.000 0.999 249 I CA -0.377 60.920 61.300 -0.005 0.000 1.163 249 I CB 1.658 39.644 38.000 -0.023 0.000 1.316 249 I HN 0.406 nan 8.210 nan 0.000 0.454 250 I N 6.121 126.710 120.570 0.032 0.000 2.355 250 I HA 0.763 4.934 4.170 0.002 0.000 0.288 250 I C 0.106 176.226 176.117 0.005 0.000 0.999 250 I CA -0.243 61.075 61.300 0.031 0.000 1.163 250 I CB 1.481 39.501 38.000 0.033 0.000 1.316 250 I HN 0.651 nan 8.210 nan 0.000 0.454 251 A N 4.666 127.490 122.820 0.006 0.000 2.564 251 A HA 0.471 4.792 4.320 0.002 0.000 0.288 251 A C 0.663 178.249 177.584 0.003 0.000 1.164 251 A CA -0.534 51.504 52.037 0.001 0.000 0.712 251 A CB 1.388 20.394 19.000 0.010 0.000 1.303 251 A HN 0.693 nan 8.150 nan 0.000 0.418 252 E N -0.284 119.918 120.200 0.004 0.000 2.114 252 E HA -0.186 4.165 4.350 0.002 0.000 0.199 252 E C -0.186 176.427 176.600 0.023 0.000 1.008 252 E CA 1.885 58.292 56.400 0.011 0.000 0.810 252 E CB 0.160 29.868 29.700 0.013 0.000 0.739 252 E HN 0.576 nan 8.360 nan 0.000 0.456 253 D N -2.318 118.098 120.400 0.026 0.000 2.738 253 D HA 0.198 4.839 4.640 0.002 0.000 0.308 253 D C -1.727 174.597 176.300 0.040 0.000 1.311 253 D CA -0.460 53.563 54.000 0.037 0.000 0.799 253 D CB 2.029 42.851 40.800 0.036 0.000 1.332 253 D HN -0.225 nan 8.370 nan 0.000 0.441 254 V N 1.768 121.715 119.914 0.054 0.000 2.447 254 V HA 0.311 4.432 4.120 0.002 0.000 0.292 254 V C -0.235 175.893 176.094 0.056 0.000 1.021 254 V CA -0.661 61.673 62.300 0.057 0.000 0.850 254 V CB 1.526 33.396 31.823 0.077 0.000 1.005 254 V HN 0.411 nan 8.190 nan 0.000 0.426 255 E N 2.482 122.706 120.200 0.039 0.000 2.349 255 E HA 0.476 4.827 4.350 0.002 0.000 0.265 255 E C 1.479 178.094 176.600 0.025 0.000 1.064 255 E CA 0.783 57.201 56.400 0.029 0.000 0.886 255 E CB 1.488 31.200 29.700 0.020 0.000 1.036 255 E HN 0.689 nan 8.360 nan 0.000 0.413 256 G N 2.318 111.126 108.800 0.014 0.000 2.656 256 G HA2 -0.440 3.521 3.960 0.002 0.000 0.223 256 G HA3 -0.440 3.521 3.960 0.002 0.000 0.223 256 G C 1.303 176.202 174.900 -0.002 0.000 1.130 256 G CA 1.532 46.632 45.100 -0.000 0.000 0.758 256 G HN 0.707 nan 8.290 nan 0.000 0.608 257 E N 0.320 120.522 120.200 0.003 0.000 2.031 257 E HA -0.042 4.309 4.350 0.002 0.000 0.193 257 E C 2.767 179.372 176.600 0.008 0.000 0.994 257 E CA 1.193 57.594 56.400 0.002 0.000 0.800 257 E CB -0.259 29.443 29.700 0.003 0.000 0.752 257 E HN 0.417 nan 8.360 nan 0.000 0.447 258 A N 0.663 123.494 122.820 0.019 0.000 2.021 258 A HA 0.012 4.333 4.320 0.002 0.000 0.216 258 A C 2.063 179.676 177.584 0.048 0.000 1.163 258 A CA 0.406 52.460 52.037 0.029 0.000 0.676 258 A CB -0.390 18.628 19.000 0.031 0.000 0.818 258 A HN 0.378 nan 8.150 nan 0.000 0.453 259 L N -0.246 121.009 121.223 0.053 0.000 1.976 259 L HA -0.087 4.254 4.340 0.002 0.000 0.209 259 L C 2.716 179.607 176.870 0.035 0.000 1.071 259 L CA 1.846 56.736 54.840 0.083 0.000 0.746 259 L CB -0.385 41.718 42.059 0.073 0.000 0.890 259 L HN 0.315 nan 8.230 nan 0.000 0.432 260 A N -0.828 121.980 122.820 -0.019 0.000 2.019 260 A HA -0.215 4.106 4.320 0.002 0.000 0.219 260 A C 2.284 179.841 177.584 -0.045 0.000 1.164 260 A CA 2.171 54.167 52.037 -0.069 0.000 0.644 260 A CB -1.228 17.727 19.000 -0.075 0.000 0.805 260 A HN 0.676 nan 8.150 nan 0.000 0.449 261 T N -1.586 112.963 114.554 -0.007 0.000 2.812 261 T HA 0.007 4.358 4.350 0.002 0.000 0.264 261 T C 1.825 176.544 174.700 0.031 0.000 1.042 261 T CA 1.213 63.317 62.100 0.006 0.000 1.140 261 T CB -0.459 68.416 68.868 0.012 0.000 0.870 261 T HN 0.293 nan 8.240 nan 0.000 0.445 262 L N 0.631 121.896 121.223 0.069 0.000 2.093 262 L HA -0.015 4.326 4.340 0.002 0.000 0.208 262 L C 2.909 179.877 176.870 0.164 0.000 1.085 262 L CA 0.622 55.544 54.840 0.137 0.000 0.755 262 L CB -0.578 41.604 42.059 0.205 0.000 0.904 262 L HN 0.161 nan 8.230 nan 0.000 0.435 263 V N -0.305 119.641 119.914 0.054 0.000 2.255 263 V HA -0.262 3.859 4.120 0.002 0.000 0.247 263 V C 2.276 178.337 176.094 -0.055 0.000 1.051 263 V CA 1.825 64.049 62.300 -0.127 0.000 1.018 263 V CB -0.240 31.388 31.823 -0.325 0.000 0.641 263 V HN 0.251 nan 8.190 nan 0.000 0.445 264 V N 0.137 120.025 119.914 -0.043 0.000 3.217 264 V HA -0.099 4.022 4.120 0.002 0.000 0.264 264 V C 2.030 178.137 176.094 0.021 0.000 1.135 264 V CA 1.458 63.752 62.300 -0.011 0.000 1.142 264 V CB -0.973 30.834 31.823 -0.026 0.000 0.754 264 V HN 0.600 nan 8.190 nan 0.000 0.484 265 N N 0.807 119.531 118.700 0.039 0.000 2.494 265 N HA -0.109 4.632 4.740 0.002 0.000 0.182 265 N C 1.844 177.396 175.510 0.069 0.000 1.076 265 N CA 1.616 54.697 53.050 0.051 0.000 0.908 265 N CB 0.388 38.910 38.487 0.057 0.000 0.967 265 N HN 0.737 nan 8.380 nan 0.000 0.449 266 T N -1.478 113.133 114.554 0.094 0.000 3.082 266 T HA 0.091 4.442 4.350 0.002 0.000 0.235 266 T C 1.150 175.892 174.700 0.070 0.000 0.991 266 T CA -0.191 61.973 62.100 0.106 0.000 1.220 266 T CB -0.299 68.684 68.868 0.192 0.000 0.909 266 T HN 0.097 nan 8.240 nan 0.000 0.424 267 M N 1.456 121.093 119.600 0.062 0.000 2.292 267 M HA 0.632 5.113 4.480 0.002 0.000 0.342 267 M C 0.468 176.786 176.300 0.029 0.000 1.538 267 M CA -0.395 54.926 55.300 0.036 0.000 1.163 267 M CB 0.541 33.159 32.600 0.030 0.000 1.823 267 M HN 0.188 nan 8.290 nan 0.000 0.462 268 R N 0.886 121.397 120.500 0.020 0.000 3.728 268 R HA -0.090 4.251 4.340 0.002 0.000 0.478 268 R C -0.252 176.059 176.300 0.018 0.000 0.932 268 R CA 1.129 57.238 56.100 0.015 0.000 1.317 268 R CB -2.136 28.172 30.300 0.013 0.000 1.987 268 R HN 1.143 nan 8.270 nan 0.000 0.509 269 G N -0.944 107.872 108.800 0.026 0.000 2.788 269 G HA2 0.629 4.590 3.960 0.002 0.000 0.293 269 G HA3 0.629 4.590 3.960 0.002 0.000 0.293 269 G C 1.274 176.192 174.900 0.029 0.000 1.305 269 G CA -0.313 44.803 45.100 0.028 0.000 1.005 269 G HN -0.008 nan 8.290 nan 0.000 0.496 270 I N -0.481 120.105 120.570 0.027 0.000 2.070 270 I HA -0.063 4.108 4.170 0.002 0.000 0.224 270 I C 0.795 176.931 176.117 0.031 0.000 1.049 270 I CA 0.774 62.088 61.300 0.024 0.000 1.334 270 I CB -0.611 37.400 38.000 0.018 0.000 1.095 270 I HN 0.003 nan 8.210 nan 0.000 0.391 271 V N 1.975 121.909 119.914 0.033 0.000 2.455 271 V HA 0.088 4.209 4.120 0.002 0.000 0.273 271 V C 0.118 176.245 176.094 0.054 0.000 1.045 271 V CA -0.472 61.852 62.300 0.039 0.000 0.976 271 V CB 0.449 32.289 31.823 0.030 0.000 0.993 271 V HN 0.224 nan 8.190 nan 0.000 0.475 272 K N 4.240 124.675 120.400 0.057 0.000 2.273 272 K HA 0.503 4.824 4.320 0.002 0.000 0.287 272 K C -0.405 176.233 176.600 0.063 0.000 1.089 272 K CA -0.189 56.141 56.287 0.072 0.000 0.909 272 K CB 0.892 33.429 32.500 0.063 0.000 1.123 272 K HN 0.729 nan 8.250 nan 0.000 0.473 273 V N -0.255 119.700 119.914 0.069 0.000 3.102 273 V HA 0.977 5.098 4.120 0.002 0.000 0.312 273 V C -0.935 175.061 176.094 -0.163 0.000 1.135 273 V CA -1.011 61.283 62.300 -0.011 0.000 1.022 273 V CB 1.869 33.687 31.823 -0.009 0.000 1.056 273 V HN 0.654 nan 8.190 nan 0.000 0.436 274 A N 0.958 123.553 122.820 -0.375 0.000 2.587 274 A HA 1.080 5.401 4.320 0.002 0.000 0.293 274 A C -0.465 176.746 177.584 -0.621 0.000 1.087 274 A CA -0.359 51.108 52.037 -0.950 0.000 0.692 274 A CB 1.715 20.361 19.000 -0.589 0.000 1.291 274 A HN 2.595 nan 8.150 nan 0.000 0.407 275 A N 0.019 122.421 122.820 -0.698 0.000 2.486 275 A HA 0.828 5.149 4.320 0.002 0.000 0.300 275 A C -0.737 176.822 177.584 -0.042 0.000 1.048 275 A CA -0.056 51.846 52.037 -0.224 0.000 0.696 275 A CB 1.401 20.331 19.000 -0.117 0.000 1.278 275 A HN 2.279 nan 8.150 nan 0.000 0.405 276 V N -0.962 118.977 119.914 0.042 0.000 2.925 276 V HA 0.601 4.722 4.120 0.002 0.000 0.311 276 V C -0.407 175.753 176.094 0.111 0.000 1.104 276 V CA -1.269 61.101 62.300 0.117 0.000 0.954 276 V CB 1.551 33.479 31.823 0.176 0.000 1.022 276 V HN 0.866 nan 8.190 nan 0.000 0.427 277 K N 1.986 122.450 120.400 0.107 0.000 2.436 277 K HA 0.557 4.878 4.320 0.002 0.000 0.275 277 K C 0.541 177.157 176.600 0.027 0.000 0.999 277 K CA 0.403 56.729 56.287 0.065 0.000 0.980 277 K CB 1.129 33.666 32.500 0.062 0.000 0.919 277 K HN 1.107 nan 8.250 nan 0.000 0.484 278 A N 5.027 127.822 122.820 -0.042 0.000 2.445 278 A HA 0.203 4.524 4.320 0.002 0.000 0.242 278 A C -2.025 175.448 177.584 -0.185 0.000 1.075 278 A CA -1.094 50.842 52.037 -0.168 0.000 0.777 278 A CB -0.324 18.600 19.000 -0.128 0.000 1.013 278 A HN 0.462 nan 8.150 nan 0.000 0.493 279 P HA 0.385 nan 4.420 nan 0.000 0.272 279 P C 0.748 178.001 177.300 -0.078 0.000 1.223 279 P CA 1.372 64.337 63.100 -0.225 0.000 0.784 279 P CB 0.535 31.996 31.700 -0.399 0.000 0.923 280 G N 1.534 110.353 108.800 0.033 0.000 2.645 280 G HA2 -0.046 3.915 3.960 0.002 0.000 0.239 280 G HA3 -0.046 3.915 3.960 0.002 0.000 0.239 280 G C -0.891 174.145 174.900 0.227 0.000 1.331 280 G CA 0.094 45.266 45.100 0.121 0.000 0.890 280 G HN 0.774 nan 8.290 nan 0.000 0.572 281 F N -2.301 117.632 119.950 -0.027 0.000 2.654 281 F HA 0.749 5.277 4.527 0.002 0.000 0.308 281 F C 0.981 176.769 175.800 -0.020 0.000 1.108 281 F CA 0.399 58.386 58.000 -0.022 0.000 0.957 281 F CB 1.079 40.071 39.000 -0.012 0.000 1.309 281 F HN 2.458 nan 8.300 nan 0.000 0.446 282 G N 1.904 110.676 108.800 -0.047 0.000 2.574 282 G HA2 -0.322 3.639 3.960 0.002 0.000 0.301 282 G HA3 -0.322 3.639 3.960 0.002 0.000 0.301 282 G C 0.448 175.251 174.900 -0.161 0.000 1.166 282 G CA 0.624 45.643 45.100 -0.135 0.000 0.971 282 G HN 0.851 nan 8.290 nan 0.000 0.542 283 D N 0.578 120.847 120.400 -0.218 0.000 2.277 283 D HA 0.047 4.688 4.640 0.002 0.000 0.208 283 D C 2.507 178.713 176.300 -0.156 0.000 0.962 283 D CA 0.961 54.868 54.000 -0.154 0.000 0.865 283 D CB -0.019 40.699 40.800 -0.137 0.000 0.939 283 D HN 0.251 nan 8.370 nan 0.000 0.510 284 R N 1.460 121.828 120.500 -0.220 0.000 2.061 284 R HA -0.062 4.279 4.340 0.002 0.000 0.230 284 R C 2.313 178.540 176.300 -0.121 0.000 1.140 284 R CA 1.292 57.291 56.100 -0.169 0.000 0.940 284 R CB -0.249 29.931 30.300 -0.201 0.000 0.839 284 R HN 0.195 nan 8.270 nan 0.000 0.429 285 R N 0.593 121.023 120.500 -0.116 0.000 2.200 285 R HA -0.058 4.283 4.340 0.002 0.000 0.234 285 R C 1.654 177.906 176.300 -0.080 0.000 1.127 285 R CA 1.157 57.203 56.100 -0.090 0.000 0.989 285 R CB -0.340 29.922 30.300 -0.062 0.000 0.869 285 R HN 0.061 nan 8.270 nan 0.000 0.459 286 K N 1.253 121.608 120.400 -0.074 0.000 1.991 286 K HA -0.090 4.231 4.320 0.002 0.000 0.212 286 K C 2.244 178.811 176.600 -0.056 0.000 1.049 286 K CA 1.812 58.064 56.287 -0.059 0.000 0.932 286 K CB -0.325 32.142 32.500 -0.056 0.000 0.717 286 K HN 0.339 nan 8.250 nan 0.000 0.441 287 A N 0.921 123.705 122.820 -0.060 0.000 2.021 287 A HA 0.022 4.343 4.320 0.002 0.000 0.216 287 A C 2.119 179.670 177.584 -0.054 0.000 1.163 287 A CA 0.632 52.639 52.037 -0.051 0.000 0.676 287 A CB -0.215 18.757 19.000 -0.047 0.000 0.818 287 A HN 0.145 nan 8.150 nan 0.000 0.453 288 M N -0.979 118.578 119.600 -0.071 0.000 2.229 288 M HA -0.083 4.398 4.480 0.002 0.000 0.264 288 M C 2.060 178.299 176.300 -0.102 0.000 1.063 288 M CA 1.185 56.436 55.300 -0.082 0.000 1.114 288 M CB -0.338 32.201 32.600 -0.102 0.000 1.387 288 M HN 0.496 nan 8.290 nan 0.000 0.420 289 L N 0.220 121.383 121.223 -0.100 0.000 2.179 289 L HA -0.142 4.199 4.340 0.002 0.000 0.208 289 L C 2.300 179.137 176.870 -0.056 0.000 1.096 289 L CA 1.656 56.438 54.840 -0.097 0.000 0.779 289 L CB -0.572 41.435 42.059 -0.086 0.000 0.922 289 L HN 0.198 nan 8.230 nan 0.000 0.443 290 Q N -0.236 119.538 119.800 -0.044 0.000 2.124 290 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 290 Q C 1.720 177.709 176.000 -0.019 0.000 0.977 290 Q CA 1.890 57.677 55.803 -0.026 0.000 0.850 290 Q CB -0.213 28.510 28.738 -0.024 0.000 0.901 290 Q HN 0.513 nan 8.270 nan 0.000 0.429 291 D N -0.177 120.210 120.400 -0.023 0.000 2.106 291 D HA -0.190 4.451 4.640 0.002 0.000 0.191 291 D C 1.770 178.072 176.300 0.003 0.000 0.997 291 D CA 1.561 55.555 54.000 -0.010 0.000 0.834 291 D CB -0.249 40.544 40.800 -0.012 0.000 0.956 291 D HN 0.359 nan 8.370 nan 0.000 0.448 292 I N 1.012 121.581 120.570 -0.001 0.000 2.226 292 I HA -0.272 3.899 4.170 0.002 0.000 0.245 292 I C 2.467 178.598 176.117 0.023 0.000 1.100 292 I CA 1.136 62.452 61.300 0.026 0.000 1.374 292 I CB -0.252 37.763 38.000 0.024 0.000 1.057 292 I HN -0.067 nan 8.210 nan 0.000 0.413 293 A N 0.460 123.285 122.820 0.008 0.000 1.892 293 A HA -0.259 4.062 4.320 0.002 0.000 0.218 293 A C 2.408 180.000 177.584 0.013 0.000 1.188 293 A CA 2.737 54.781 52.037 0.011 0.000 0.631 293 A CB -1.295 17.706 19.000 0.003 0.000 0.822 293 A HN 0.433 nan 8.150 nan 0.000 0.447 294 T N -0.010 114.549 114.554 0.008 0.000 2.708 294 T HA -0.155 4.197 4.350 0.002 0.000 0.266 294 T C 1.833 176.540 174.700 0.012 0.000 1.037 294 T CA 1.531 63.636 62.100 0.008 0.000 1.146 294 T CB -0.415 68.456 68.868 0.005 0.000 0.865 294 T HN 0.319 nan 8.240 nan 0.000 0.435 295 L N 1.852 123.085 121.223 0.016 0.000 2.083 295 L HA -0.050 4.291 4.340 0.002 0.000 0.209 295 L C 2.495 179.375 176.870 0.016 0.000 1.083 295 L CA 2.128 56.979 54.840 0.018 0.000 0.752 295 L CB -1.026 41.050 42.059 0.028 0.000 0.899 295 L HN 0.448 nan 8.230 nan 0.000 0.433 296 T N -3.913 110.654 114.554 0.021 0.000 3.081 296 T HA 0.302 4.653 4.350 0.002 0.000 0.250 296 T C 1.296 176.006 174.700 0.017 0.000 1.100 296 T CA 0.245 62.356 62.100 0.018 0.000 1.038 296 T CB -0.370 68.516 68.868 0.030 0.000 0.962 296 T HN 0.647 nan 8.240 nan 0.000 0.516 297 G N 0.572 109.382 108.800 0.017 0.000 2.298 297 G HA2 0.119 4.080 3.960 0.002 0.000 0.287 297 G HA3 0.119 4.080 3.960 0.002 0.000 0.287 297 G C 0.242 175.159 174.900 0.028 0.000 1.075 297 G CA -0.183 44.928 45.100 0.018 0.000 0.960 297 G HN 1.037 nan 8.290 nan 0.000 0.502 298 G N -1.503 107.315 108.800 0.029 0.000 3.013 298 G HA2 0.887 4.848 3.960 0.002 0.000 0.278 298 G HA3 0.887 4.848 3.960 0.002 0.000 0.278 298 G C -0.381 174.533 174.900 0.024 0.000 1.353 298 G CA 0.185 45.307 45.100 0.035 0.000 1.043 298 G HN 0.744 nan 8.290 nan 0.000 0.523 299 T N -0.042 114.525 114.554 0.022 0.000 2.856 299 T HA 0.516 4.867 4.350 0.002 0.000 0.283 299 T C 0.074 174.779 174.700 0.008 0.000 1.008 299 T CA -0.445 61.662 62.100 0.012 0.000 0.997 299 T CB 1.616 70.491 68.868 0.011 0.000 0.992 299 T HN 0.897 nan 8.240 nan 0.000 0.454 300 V N 0.748 120.663 119.914 0.001 0.000 2.432 300 V HA 0.505 4.626 4.120 0.002 0.000 0.271 300 V C -0.126 175.966 176.094 -0.004 0.000 1.046 300 V CA -0.776 61.522 62.300 -0.004 0.000 0.945 300 V CB -0.216 31.601 31.823 -0.011 0.000 0.992 300 V HN 0.745 nan 8.190 nan 0.000 0.471 301 I N 5.112 125.680 120.570 -0.003 0.000 2.293 301 I HA 0.230 4.401 4.170 0.002 0.000 0.299 301 I C 0.855 176.969 176.117 -0.006 0.000 1.153 301 I CA 1.053 62.351 61.300 -0.004 0.000 1.302 301 I CB 0.026 38.024 38.000 -0.003 0.000 1.460 301 I HN 0.736 nan 8.210 nan 0.000 0.552 302 S N 4.595 120.291 115.700 -0.007 0.000 2.616 302 S HA 0.303 4.774 4.470 0.002 0.000 0.277 302 S C 1.061 175.657 174.600 -0.006 0.000 1.234 302 S CA -0.801 57.394 58.200 -0.008 0.000 1.028 302 S CB 1.648 64.842 63.200 -0.010 0.000 0.988 302 S HN 0.482 nan 8.310 nan 0.000 0.522 303 E N 1.489 121.686 120.200 -0.006 0.000 2.190 303 E HA -0.038 4.313 4.350 0.002 0.000 0.191 303 E C 1.059 177.656 176.600 -0.005 0.000 0.978 303 E CA 0.730 57.127 56.400 -0.005 0.000 0.839 303 E CB -0.100 29.598 29.700 -0.003 0.000 0.787 303 E HN 0.619 nan 8.360 nan 0.000 0.473 304 E N 0.275 120.472 120.200 -0.006 0.000 2.516 304 E HA 0.011 4.362 4.350 0.002 0.000 0.199 304 E C 1.502 178.099 176.600 -0.006 0.000 1.069 304 E CA 0.334 56.730 56.400 -0.006 0.000 0.876 304 E CB 0.012 29.707 29.700 -0.008 0.000 0.843 304 E HN 0.289 nan 8.360 nan 0.000 0.530 305 I N -1.939 118.627 120.570 -0.006 0.000 4.035 305 I HA 0.263 4.434 4.170 0.002 0.000 0.321 305 I C 1.552 177.667 176.117 -0.004 0.000 1.289 305 I CA 0.394 61.691 61.300 -0.005 0.000 1.236 305 I CB 0.586 38.582 38.000 -0.005 0.000 1.076 305 I HN 0.230 nan 8.210 nan 0.000 0.418 306 G N 1.417 110.215 108.800 -0.004 0.000 2.254 306 G HA2 -0.258 3.703 3.960 0.002 0.000 0.225 306 G HA3 -0.258 3.703 3.960 0.002 0.000 0.225 306 G C 0.456 175.354 174.900 -0.004 0.000 1.003 306 G CA -0.333 44.765 45.100 -0.004 0.000 0.622 306 G HN 0.214 nan 8.290 nan 0.000 0.507 307 M N 1.480 121.077 119.600 -0.004 0.000 2.286 307 M HA 0.293 4.774 4.480 0.002 0.000 0.365 307 M C 0.527 176.824 176.300 -0.004 0.000 1.443 307 M CA 1.099 56.397 55.300 -0.004 0.000 0.951 307 M CB 0.308 32.905 32.600 -0.004 0.000 1.961 307 M HN 0.346 nan 8.290 nan 0.000 0.468 308 E N 2.065 122.262 120.200 -0.004 0.000 2.281 308 E HA 0.332 4.683 4.350 0.002 0.000 0.262 308 E C 0.298 176.895 176.600 -0.005 0.000 0.933 308 E CA -0.654 55.743 56.400 -0.004 0.000 0.809 308 E CB 1.571 31.269 29.700 -0.004 0.000 1.242 308 E HN 0.702 nan 8.360 nan 0.000 0.418 309 L N 1.337 122.557 121.223 -0.005 0.000 2.131 309 L HA -0.158 4.183 4.340 0.002 0.000 0.210 309 L C 1.985 178.849 176.870 -0.010 0.000 1.092 309 L CA 1.173 56.009 54.840 -0.007 0.000 0.759 309 L CB -0.272 41.784 42.059 -0.005 0.000 0.903 309 L HN 0.594 nan 8.230 nan 0.000 0.435 310 E N 0.429 120.624 120.200 -0.009 0.000 2.153 310 E HA -0.184 4.167 4.350 0.002 0.000 0.194 310 E C 0.750 177.343 176.600 -0.012 0.000 0.988 310 E CA 0.915 57.309 56.400 -0.011 0.000 0.811 310 E CB 0.001 29.696 29.700 -0.008 0.000 0.746 310 E HN 0.300 nan 8.360 nan 0.000 0.466 311 K N 0.723 121.117 120.400 -0.010 0.000 2.997 311 K HA 0.322 4.643 4.320 0.002 0.000 0.249 311 K C -0.971 175.622 176.600 -0.011 0.000 1.284 311 K CA -0.203 56.078 56.287 -0.010 0.000 1.245 311 K CB 1.325 33.820 32.500 -0.008 0.000 1.670 311 K HN 0.018 nan 8.250 nan 0.000 0.385 312 A N 0.198 123.009 122.820 -0.016 0.000 2.486 312 A HA 0.688 5.009 4.320 0.002 0.000 0.300 312 A C -0.411 177.156 177.584 -0.028 0.000 1.048 312 A CA -0.686 51.340 52.037 -0.017 0.000 0.696 312 A CB 1.234 20.225 19.000 -0.016 0.000 1.278 312 A HN 0.249 nan 8.150 nan 0.000 0.405 313 T N 1.255 115.793 114.554 -0.028 0.000 2.841 313 T HA 0.470 4.821 4.350 0.002 0.000 0.276 313 T C 1.300 175.965 174.700 -0.057 0.000 1.003 313 T CA -0.551 61.523 62.100 -0.042 0.000 0.995 313 T CB 0.574 69.425 68.868 -0.028 0.000 1.260 313 T HN 0.365 nan 8.240 nan 0.000 0.581 314 L N 0.916 122.086 121.223 -0.088 0.000 2.042 314 L HA -0.113 4.228 4.340 0.002 0.000 0.210 314 L C 2.824 179.699 176.870 0.008 0.000 1.076 314 L CA 1.659 56.428 54.840 -0.118 0.000 0.749 314 L CB -1.049 40.912 42.059 -0.164 0.000 0.893 314 L HN 0.846 nan 8.230 nan 0.000 0.432 315 E N -0.168 120.043 120.200 0.018 0.000 2.171 315 E HA -0.284 4.067 4.350 0.002 0.000 0.197 315 E C 1.066 177.692 176.600 0.042 0.000 0.997 315 E CA 1.728 58.153 56.400 0.041 0.000 0.810 315 E CB -0.526 29.189 29.700 0.024 0.000 0.738 315 E HN 0.563 nan 8.360 nan 0.000 0.467 316 D N 0.388 120.803 120.400 0.026 0.000 2.317 316 D HA 0.025 4.666 4.640 0.002 0.000 0.211 316 D C 0.428 176.753 176.300 0.042 0.000 0.966 316 D CA 0.356 54.371 54.000 0.025 0.000 0.876 316 D CB 0.091 40.897 40.800 0.009 0.000 0.927 316 D HN 0.131 nan 8.370 nan 0.000 0.519 317 L N 0.447 121.711 121.223 0.068 0.000 2.421 317 L HA 0.392 4.733 4.340 0.002 0.000 0.263 317 L C 1.301 178.250 176.870 0.132 0.000 1.122 317 L CA -0.250 54.655 54.840 0.109 0.000 0.804 317 L CB 1.054 43.206 42.059 0.155 0.000 1.150 317 L HN -0.163 nan 8.230 nan 0.000 0.457 318 G N 0.435 109.303 108.800 0.113 0.000 2.522 318 G HA2 0.615 4.576 3.960 0.002 0.000 0.304 318 G HA3 0.615 4.576 3.960 0.002 0.000 0.304 318 G C -1.080 173.856 174.900 0.060 0.000 1.210 318 G CA -0.282 44.864 45.100 0.076 0.000 0.960 318 G HN 0.508 nan 8.290 nan 0.000 0.497 319 Q N -1.533 118.264 119.800 -0.005 0.000 2.377 319 Q HA 0.586 4.927 4.340 0.002 0.000 0.279 319 Q C -1.003 174.954 176.000 -0.072 0.000 1.049 319 Q CA -0.737 55.011 55.803 -0.091 0.000 0.825 319 Q CB 2.611 31.248 28.738 -0.169 0.000 1.401 319 Q HN 0.869 nan 8.270 nan 0.000 0.404 320 A N 1.142 123.907 122.820 -0.091 0.000 2.566 320 A HA 0.481 4.802 4.320 0.002 0.000 0.292 320 A C -0.435 177.099 177.584 -0.083 0.000 1.112 320 A CA -0.575 51.423 52.037 -0.065 0.000 0.707 320 A CB 1.587 20.565 19.000 -0.037 0.000 1.302 320 A HN 0.755 nan 8.150 nan 0.000 0.409 321 K N -0.574 119.789 120.400 -0.063 0.000 2.296 321 K HA 0.112 4.433 4.320 0.002 0.000 0.200 321 K C 0.557 177.126 176.600 -0.052 0.000 1.048 321 K CA 1.035 57.285 56.287 -0.061 0.000 0.966 321 K CB 0.122 32.594 32.500 -0.047 0.000 0.754 321 K HN 0.572 nan 8.250 nan 0.000 0.466 322 R N -1.156 119.317 120.500 -0.044 0.000 2.712 322 R HA 0.378 4.719 4.340 0.002 0.000 0.272 322 R C -2.123 174.156 176.300 -0.035 0.000 1.032 322 R CA -0.660 55.417 56.100 -0.037 0.000 0.874 322 R CB 2.457 32.738 30.300 -0.032 0.000 1.256 322 R HN -0.103 nan 8.270 nan 0.000 0.468 323 V N 1.803 121.698 119.914 -0.032 0.000 2.882 323 V HA 0.578 4.699 4.120 0.002 0.000 0.295 323 V C -1.754 174.320 176.094 -0.033 0.000 1.273 323 V CA -0.515 61.762 62.300 -0.037 0.000 0.949 323 V CB 2.045 33.849 31.823 -0.032 0.000 1.071 323 V HN 0.577 nan 8.190 nan 0.000 0.432 324 V N 5.120 125.006 119.914 -0.046 0.000 2.487 324 V HA 0.829 4.950 4.120 0.002 0.000 0.298 324 V C -0.712 175.360 176.094 -0.037 0.000 1.028 324 V CA -0.493 61.790 62.300 -0.029 0.000 0.860 324 V CB 1.463 33.271 31.823 -0.025 0.000 0.991 324 V HN 0.759 nan 8.190 nan 0.000 0.427 325 I N 6.502 127.081 120.570 0.016 0.000 2.474 325 I HA 0.597 4.768 4.170 0.002 0.000 0.294 325 I C 0.204 176.408 176.117 0.144 0.000 1.005 325 I CA -0.152 61.177 61.300 0.048 0.000 1.113 325 I CB 1.891 39.949 38.000 0.098 0.000 1.289 325 I HN 0.985 nan 8.210 nan 0.000 0.436 326 N N 4.675 123.429 118.700 0.090 0.000 3.283 326 N HA 0.306 5.047 4.740 0.002 0.000 0.338 326 N C 0.610 176.003 175.510 -0.194 0.000 1.517 326 N CA -0.776 52.356 53.050 0.137 0.000 0.733 326 N CB 0.852 39.395 38.487 0.094 0.000 1.797 326 N HN 0.405 nan 8.380 nan 0.000 0.637 327 K N -0.372 119.901 120.400 -0.212 0.000 2.127 327 K HA -0.234 4.087 4.320 0.002 0.000 0.212 327 K C -0.312 176.034 176.600 -0.423 0.000 1.050 327 K CA 2.951 58.954 56.287 -0.473 0.000 0.929 327 K CB -0.230 32.196 32.500 -0.122 0.000 0.715 327 K HN 0.732 nan 8.250 nan 0.000 0.457 328 D N -2.990 117.284 120.400 -0.210 0.000 2.523 328 D HA 0.081 4.722 4.640 0.002 0.000 0.269 328 D C -0.581 175.677 176.300 -0.069 0.000 1.374 328 D CA -0.363 53.564 54.000 -0.122 0.000 0.820 328 D CB 0.903 41.664 40.800 -0.065 0.000 1.211 328 D HN -0.164 nan 8.370 nan 0.000 0.502 329 T N 0.162 114.663 114.554 -0.088 0.000 2.881 329 T HA 0.601 4.952 4.350 0.002 0.000 0.290 329 T C -1.047 173.550 174.700 -0.171 0.000 1.000 329 T CA -0.288 61.750 62.100 -0.103 0.000 0.978 329 T CB 1.919 70.746 68.868 -0.068 0.000 0.997 329 T HN -0.119 nan 8.240 nan 0.000 0.443 330 T N 2.481 116.824 114.554 -0.352 0.000 2.807 330 T HA 0.681 5.032 4.350 0.002 0.000 0.279 330 T C -0.449 173.888 174.700 -0.604 0.000 0.993 330 T CA -0.594 61.207 62.100 -0.499 0.000 0.970 330 T CB 1.519 69.947 68.868 -0.733 0.000 0.950 330 T HN 0.644 nan 8.240 nan 0.000 0.441 331 T N 2.913 117.256 114.554 -0.352 0.000 2.937 331 T HA 0.645 4.996 4.350 0.002 0.000 0.297 331 T C -0.524 174.084 174.700 -0.153 0.000 0.991 331 T CA -0.931 61.018 62.100 -0.250 0.000 0.990 331 T CB 0.260 69.032 68.868 -0.159 0.000 0.991 331 T HN 0.653 nan 8.240 nan 0.000 0.440 332 I N 2.640 123.147 120.570 -0.106 0.000 2.498 332 I HA 0.787 4.958 4.170 0.002 0.000 0.301 332 I C -1.221 174.878 176.117 -0.031 0.000 0.984 332 I CA -1.363 59.910 61.300 -0.045 0.000 1.204 332 I CB 1.497 39.498 38.000 0.002 0.000 1.362 332 I HN 0.603 nan 8.210 nan 0.000 0.471 333 I N 4.450 125.003 120.570 -0.029 0.000 2.466 333 I HA 0.327 4.498 4.170 0.002 0.000 0.289 333 I C -0.834 175.268 176.117 -0.024 0.000 1.026 333 I CA -0.396 60.888 61.300 -0.027 0.000 1.078 333 I CB 1.553 39.534 38.000 -0.031 0.000 1.249 333 I HN 0.732 nan 8.210 nan 0.000 0.429 334 D N 4.938 125.327 120.400 -0.019 0.000 3.437 334 D HA -0.113 4.528 4.640 0.002 0.000 0.243 334 D C -0.030 176.257 176.300 -0.022 0.000 1.104 334 D CA 0.791 54.779 54.000 -0.020 0.000 1.009 334 D CB -0.124 40.660 40.800 -0.025 0.000 0.937 334 D HN 0.822 nan 8.370 nan 0.000 0.417 335 G N 0.931 109.724 108.800 -0.012 0.000 2.415 335 G HA2 0.401 4.362 3.960 0.002 0.000 0.269 335 G HA3 0.401 4.362 3.960 0.002 0.000 0.269 335 G C 1.370 176.261 174.900 -0.014 0.000 1.209 335 G CA -0.357 44.736 45.100 -0.010 0.000 0.835 335 G HN 0.306 nan 8.290 nan 0.000 0.534 336 V N 2.486 122.388 119.914 -0.019 0.000 3.444 336 V HA 0.039 4.160 4.120 0.002 0.000 0.271 336 V C 2.064 178.154 176.094 -0.007 0.000 1.188 336 V CA 0.741 63.030 62.300 -0.019 0.000 1.168 336 V CB -1.019 30.786 31.823 -0.029 0.000 0.810 336 V HN 0.796 nan 8.190 nan 0.000 0.500 337 G N 0.915 109.715 108.800 -0.001 0.000 2.321 337 G HA2 0.092 4.054 3.960 0.002 0.000 0.237 337 G HA3 0.092 4.054 3.960 0.002 0.000 0.237 337 G C 0.065 174.966 174.900 0.002 0.000 1.282 337 G CA -0.258 44.844 45.100 0.003 0.000 0.886 337 G HN 0.266 nan 8.290 nan 0.000 0.528 338 E N 1.403 121.604 120.200 0.003 0.000 2.437 338 E HA -0.021 4.330 4.350 0.002 0.000 0.263 338 E C 1.280 177.880 176.600 0.001 0.000 1.030 338 E CA -0.217 56.184 56.400 0.002 0.000 0.934 338 E CB 0.748 30.450 29.700 0.003 0.000 0.943 338 E HN 0.525 nan 8.360 nan 0.000 0.444 339 E N 1.748 121.948 120.200 0.000 0.000 2.150 339 E HA -0.142 4.209 4.350 0.002 0.000 0.193 339 E C 1.642 178.242 176.600 0.001 0.000 0.985 339 E CA 1.202 57.602 56.400 0.000 0.000 0.814 339 E CB -0.093 29.607 29.700 -0.001 0.000 0.752 339 E HN 0.550 nan 8.360 nan 0.000 0.466 340 A N 1.287 124.107 122.820 0.001 0.000 1.873 340 A HA -0.065 4.256 4.320 0.002 0.000 0.215 340 A C 2.415 180.000 177.584 0.001 0.000 1.186 340 A CA 2.030 54.068 52.037 0.001 0.000 0.616 340 A CB -0.629 18.372 19.000 0.001 0.000 0.823 340 A HN 0.266 nan 8.150 nan 0.000 0.442 341 A N -0.133 122.688 122.820 0.002 0.000 1.902 341 A HA -0.073 4.248 4.320 0.002 0.000 0.217 341 A C 2.117 179.702 177.584 0.002 0.000 1.181 341 A CA 1.597 53.635 52.037 0.002 0.000 0.623 341 A CB -0.614 18.388 19.000 0.003 0.000 0.818 341 A HN 0.500 nan 8.150 nan 0.000 0.443 342 I N -0.924 119.647 120.570 0.003 0.000 2.286 342 I HA -0.215 3.956 4.170 0.002 0.000 0.245 342 I C 2.577 178.696 176.117 0.002 0.000 1.104 342 I CA 1.021 62.323 61.300 0.003 0.000 1.397 342 I CB -0.297 37.706 38.000 0.005 0.000 1.072 342 I HN 0.207 nan 8.210 nan 0.000 0.417 343 Q N 0.808 120.609 119.800 0.002 0.000 2.170 343 Q HA -0.090 4.251 4.340 0.002 0.000 0.203 343 Q C 2.308 178.308 176.000 0.000 0.000 0.976 343 Q CA 1.611 57.414 55.803 0.001 0.000 0.858 343 Q CB -0.979 27.759 28.738 0.001 0.000 0.907 343 Q HN 0.570 nan 8.270 nan 0.000 0.433 344 G N 0.027 108.828 108.800 0.000 0.000 2.418 344 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 344 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 344 G C 1.671 176.571 174.900 -0.001 0.000 1.158 344 G CA 0.782 45.882 45.100 -0.001 0.000 0.771 344 G HN 0.274 nan 8.290 nan 0.000 0.545 345 R N -0.211 120.288 120.500 -0.001 0.000 2.148 345 R HA 0.116 4.457 4.340 0.002 0.000 0.223 345 R C 2.544 178.843 176.300 -0.002 0.000 1.088 345 R CA 0.675 56.773 56.100 -0.002 0.000 0.985 345 R CB -0.432 29.867 30.300 -0.001 0.000 0.880 345 R HN 0.238 nan 8.270 nan 0.000 0.451 346 V N 0.263 120.177 119.914 -0.000 0.000 2.270 346 V HA -0.191 3.930 4.120 0.002 0.000 0.245 346 V C 2.229 178.323 176.094 -0.001 0.000 1.043 346 V CA 1.969 64.269 62.300 0.000 0.000 1.014 346 V CB -0.745 31.079 31.823 0.001 0.000 0.645 346 V HN 0.504 nan 8.190 nan 0.000 0.447 347 A N -1.196 121.624 122.820 -0.001 0.000 1.972 347 A HA -0.290 4.031 4.320 0.002 0.000 0.219 347 A C 2.156 179.739 177.584 -0.003 0.000 1.169 347 A CA 1.924 53.960 52.037 -0.002 0.000 0.635 347 A CB -0.462 18.537 19.000 -0.002 0.000 0.810 347 A HN 0.644 nan 8.150 nan 0.000 0.446 348 Q N -0.698 119.100 119.800 -0.004 0.000 2.079 348 Q HA -0.092 4.249 4.340 0.002 0.000 0.200 348 Q C 1.958 177.954 176.000 -0.006 0.000 0.974 348 Q CA 1.646 57.446 55.803 -0.005 0.000 0.840 348 Q CB -0.231 28.504 28.738 -0.006 0.000 0.898 348 Q HN 0.790 nan 8.270 nan 0.000 0.430 349 I N -0.194 120.372 120.570 -0.006 0.000 2.480 349 I HA -0.179 3.992 4.170 0.002 0.000 0.251 349 I C 2.285 178.399 176.117 -0.005 0.000 1.124 349 I CA 0.417 61.713 61.300 -0.007 0.000 1.444 349 I CB -0.217 37.779 38.000 -0.007 0.000 1.098 349 I HN 0.068 nan 8.210 nan 0.000 0.428 350 R N 0.834 121.332 120.500 -0.003 0.000 2.103 350 R HA -0.249 4.092 4.340 0.002 0.000 0.242 350 R C 2.180 178.478 176.300 -0.003 0.000 1.142 350 R CA 1.652 57.750 56.100 -0.002 0.000 0.960 350 R CB -0.702 29.598 30.300 -0.001 0.000 0.858 350 R HN 0.534 nan 8.270 nan 0.000 0.439 351 Q N 0.883 120.680 119.800 -0.004 0.000 1.975 351 Q HA -0.169 4.172 4.340 0.002 0.000 0.205 351 Q C 0.600 176.597 176.000 -0.005 0.000 0.990 351 Q CA 1.362 57.162 55.803 -0.004 0.000 0.845 351 Q CB 0.054 28.789 28.738 -0.005 0.000 0.913 351 Q HN 0.404 nan 8.270 nan 0.000 0.420 363 E N 0.936 121.137 120.200 0.002 0.000 2.122 363 E HA -0.096 4.255 4.350 0.002 0.000 0.190 363 E C 1.181 177.784 176.600 0.005 0.000 0.977 363 E CA 0.903 57.306 56.400 0.005 0.000 0.820 363 E CB 0.350 30.056 29.700 0.009 0.000 0.770 363 E HN -0.061 nan 8.360 nan 0.000 0.462 364 K N 0.400 120.801 120.400 0.001 0.000 2.155 364 K HA 0.018 4.339 4.320 0.002 0.000 0.203 364 K C 2.005 178.601 176.600 -0.007 0.000 1.052 364 K CA 0.630 56.916 56.287 -0.002 0.000 0.948 364 K CB 0.024 32.517 32.500 -0.012 0.000 0.728 364 K HN 0.148 nan 8.250 nan 0.000 0.448 365 L N -0.102 121.116 121.223 -0.009 0.000 2.240 365 L HA -0.080 4.261 4.340 0.002 0.000 0.211 365 L C 2.286 179.154 176.870 -0.003 0.000 1.106 365 L CA 0.680 55.514 54.840 -0.009 0.000 0.793 365 L CB -0.293 41.760 42.059 -0.011 0.000 0.927 365 L HN 0.168 nan 8.230 nan 0.000 0.446 366 Q N 0.991 120.791 119.800 0.001 0.000 2.124 366 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 366 Q C 1.905 177.910 176.000 0.008 0.000 0.977 366 Q CA 1.646 57.452 55.803 0.004 0.000 0.850 366 Q CB -0.005 28.737 28.738 0.005 0.000 0.901 366 Q HN 0.465 nan 8.270 nan 0.000 0.429 367 E N -0.614 119.592 120.200 0.011 0.000 2.150 367 E HA -0.132 4.219 4.350 0.002 0.000 0.193 367 E C 2.071 178.682 176.600 0.019 0.000 0.985 367 E CA 0.815 57.226 56.400 0.017 0.000 0.814 367 E CB -0.013 29.700 29.700 0.022 0.000 0.752 367 E HN 0.295 nan 8.360 nan 0.000 0.466 368 R N 0.260 120.767 120.500 0.011 0.000 2.115 368 R HA -0.055 4.286 4.340 0.002 0.000 0.226 368 R C 2.361 178.667 176.300 0.011 0.000 1.100 368 R CA 0.715 56.821 56.100 0.010 0.000 0.980 368 R CB -0.099 30.200 30.300 -0.003 0.000 0.875 368 R HN 0.035 nan 8.270 nan 0.000 0.445 369 V N 1.064 120.982 119.914 0.008 0.000 2.270 369 V HA -0.236 3.885 4.120 0.002 0.000 0.245 369 V C 2.471 178.572 176.094 0.012 0.000 1.043 369 V CA 2.004 64.309 62.300 0.008 0.000 1.014 369 V CB -0.778 31.048 31.823 0.005 0.000 0.645 369 V HN 0.381 nan 8.190 nan 0.000 0.447 370 A N -0.098 122.730 122.820 0.014 0.000 1.892 370 A HA -0.251 4.070 4.320 0.002 0.000 0.218 370 A C 2.289 179.885 177.584 0.020 0.000 1.188 370 A CA 1.981 54.027 52.037 0.015 0.000 0.631 370 A CB -0.507 18.503 19.000 0.017 0.000 0.822 370 A HN 0.424 nan 8.150 nan 0.000 0.447 371 K N -0.909 119.507 120.400 0.028 0.000 2.032 371 K HA -0.126 4.195 4.320 0.002 0.000 0.209 371 K C 1.925 178.545 176.600 0.034 0.000 1.048 371 K CA 1.323 57.633 56.287 0.039 0.000 0.927 371 K CB -0.803 31.732 32.500 0.059 0.000 0.712 371 K HN 0.440 nan 8.250 nan 0.000 0.441 372 L N 0.755 121.994 121.223 0.027 0.000 2.034 372 L HA 0.087 4.428 4.340 0.002 0.000 0.203 372 L C 0.529 177.408 176.870 0.016 0.000 1.074 372 L CA 1.202 56.056 54.840 0.022 0.000 0.748 372 L CB -0.900 41.169 42.059 0.017 0.000 0.905 372 L HN 0.031 nan 8.230 nan 0.000 0.439 373 A N -0.952 121.875 122.820 0.012 0.000 2.539 373 A HA 0.526 4.847 4.320 0.002 0.000 0.306 373 A C 0.849 178.437 177.584 0.007 0.000 1.392 373 A CA 0.449 52.491 52.037 0.008 0.000 1.060 373 A CB -0.895 18.108 19.000 0.006 0.000 1.134 373 A HN 0.660 nan 8.150 nan 0.000 0.542 374 G N 0.980 109.784 108.800 0.007 0.000 4.062 374 G HA2 0.499 4.460 3.960 0.002 0.000 0.171 374 G HA3 0.499 4.460 3.960 0.002 0.000 0.171 374 G C 0.929 175.832 174.900 0.004 0.000 0.858 374 G CA 0.936 46.040 45.100 0.006 0.000 0.924 374 G HN 2.345 nan 8.290 nan 0.000 0.359 375 G N -1.078 107.725 108.800 0.004 0.000 2.860 375 G HA2 0.210 4.171 3.960 0.002 0.000 0.553 375 G HA3 0.210 4.171 3.960 0.002 0.000 0.553 375 G C -0.545 174.354 174.900 -0.002 0.000 1.439 375 G CA -0.128 44.972 45.100 0.001 0.000 0.879 375 G HN 1.312 nan 8.290 nan 0.000 0.545 376 V N 0.872 120.781 119.914 -0.007 0.000 2.531 376 V HA 0.738 4.859 4.120 0.002 0.000 0.301 376 V C 0.833 176.918 176.094 -0.015 0.000 1.034 376 V CA -0.073 62.220 62.300 -0.012 0.000 0.865 376 V CB 1.357 33.170 31.823 -0.017 0.000 0.995 376 V HN 2.024 nan 8.190 nan 0.000 0.424 377 A N 4.725 127.535 122.820 -0.016 0.000 2.363 377 A HA 0.796 5.117 4.320 0.002 0.000 0.270 377 A C -0.153 177.418 177.584 -0.021 0.000 1.121 377 A CA -0.291 51.736 52.037 -0.017 0.000 0.800 377 A CB 0.980 19.971 19.000 -0.015 0.000 1.052 377 A HN 1.439 nan 8.150 nan 0.000 0.493 378 V N 0.533 120.435 119.914 -0.020 0.000 2.864 378 V HA 0.857 4.978 4.120 0.002 0.000 0.314 378 V C -0.528 175.555 176.094 -0.019 0.000 1.073 378 V CA -0.868 61.419 62.300 -0.022 0.000 0.956 378 V CB 1.562 33.372 31.823 -0.021 0.000 1.023 378 V HN 0.699 nan 8.190 nan 0.000 0.435 379 I N 2.075 122.633 120.570 -0.021 0.000 2.582 379 I HA 0.537 4.708 4.170 0.002 0.000 0.292 379 I C -0.538 175.569 176.117 -0.016 0.000 1.066 379 I CA -0.729 60.561 61.300 -0.017 0.000 1.053 379 I CB 2.475 40.464 38.000 -0.019 0.000 1.241 379 I HN 0.643 nan 8.210 nan 0.000 0.421 380 K N 5.400 125.792 120.400 -0.013 0.000 2.449 380 K HA 0.435 4.756 4.320 0.002 0.000 0.257 380 K C -0.911 175.683 176.600 -0.009 0.000 0.989 380 K CA -0.682 55.599 56.287 -0.011 0.000 0.916 380 K CB 2.203 34.697 32.500 -0.010 0.000 1.136 380 K HN 0.292 nan 8.250 nan 0.000 0.439 381 V N 3.100 123.009 119.914 -0.008 0.000 2.409 381 V HA 0.046 4.167 4.120 0.002 0.000 0.270 381 V C 0.983 177.074 176.094 -0.005 0.000 1.019 381 V CA -0.176 62.121 62.300 -0.006 0.000 1.066 381 V CB 0.272 32.093 31.823 -0.005 0.000 1.021 381 V HN 0.860 nan 8.190 nan 0.000 0.476 382 G N 3.705 112.502 108.800 -0.004 0.000 2.476 382 G HA2 0.700 4.661 3.960 0.002 0.000 0.269 382 G HA3 0.700 4.661 3.960 0.002 0.000 0.269 382 G C -0.267 174.632 174.900 -0.003 0.000 1.195 382 G CA 0.329 45.426 45.100 -0.004 0.000 0.843 382 G HN 1.285 nan 8.290 nan 0.000 0.545 383 A N -0.393 122.426 122.820 -0.002 0.000 2.567 383 A HA 0.759 5.080 4.320 0.002 0.000 0.291 383 A C 0.585 178.168 177.584 -0.001 0.000 1.048 383 A CA 0.390 52.426 52.037 -0.001 0.000 0.661 383 A CB 0.427 19.427 19.000 -0.001 0.000 1.288 383 A HN 1.782 nan 8.150 nan 0.000 0.424 384 A N -0.073 122.747 122.820 -0.001 0.000 1.843 384 A HA 0.424 4.745 4.320 0.002 0.000 0.213 384 A C 1.447 179.031 177.584 -0.001 0.000 1.202 384 A CA 2.223 54.259 52.037 -0.001 0.000 0.607 384 A CB -0.740 18.260 19.000 -0.001 0.000 0.847 384 A HN 1.774 nan 8.150 nan 0.000 0.445 385 T N -1.570 112.984 114.554 -0.000 0.000 2.928 385 T HA 0.295 4.646 4.350 0.002 0.000 0.284 385 T C 0.809 175.510 174.700 0.001 0.000 1.008 385 T CA 0.051 62.152 62.100 0.001 0.000 1.057 385 T CB 1.408 70.276 68.868 0.001 0.000 1.018 385 T HN 0.436 nan 8.240 nan 0.000 0.493 386 E N 1.969 122.170 120.200 0.002 0.000 2.204 386 E HA -0.070 4.281 4.350 0.002 0.000 0.194 386 E C 1.699 178.301 176.600 0.003 0.000 0.989 386 E CA 0.812 57.213 56.400 0.002 0.000 0.824 386 E CB 0.063 29.764 29.700 0.002 0.000 0.756 386 E HN 0.565 nan 8.360 nan 0.000 0.477 387 V N 1.282 121.198 119.914 0.004 0.000 2.221 387 V HA -0.271 3.850 4.120 0.002 0.000 0.240 387 V C 2.435 178.532 176.094 0.005 0.000 1.041 387 V CA 2.240 64.543 62.300 0.005 0.000 0.991 387 V CB -0.847 30.979 31.823 0.005 0.000 0.634 387 V HN 0.402 nan 8.190 nan 0.000 0.450 388 E N -0.271 119.931 120.200 0.004 0.000 2.086 388 E HA -0.346 4.005 4.350 0.002 0.000 0.205 388 E C 2.223 178.825 176.600 0.003 0.000 1.027 388 E CA 2.342 58.744 56.400 0.003 0.000 0.830 388 E CB -0.266 29.435 29.700 0.002 0.000 0.751 388 E HN 0.378 nan 8.360 nan 0.000 0.456 389 M N 1.203 120.804 119.600 0.002 0.000 3.424 389 M HA -0.279 4.202 4.480 0.002 0.000 0.284 389 M C 2.011 178.312 176.300 0.002 0.000 1.045 389 M CA 2.218 57.519 55.300 0.001 0.000 1.057 389 M CB -0.824 31.776 32.600 0.001 0.000 1.202 389 M HN 0.058 nan 8.290 nan 0.000 0.584 390 K N -0.383 120.019 120.400 0.003 0.000 2.218 390 K HA -0.203 4.118 4.320 0.002 0.000 0.205 390 K C 1.965 178.569 176.600 0.007 0.000 1.046 390 K CA 1.401 57.691 56.287 0.004 0.000 0.933 390 K CB -0.294 32.209 32.500 0.005 0.000 0.728 390 K HN 0.443 nan 8.250 nan 0.000 0.454 391 E N 1.953 122.158 120.200 0.007 0.000 2.015 391 E HA -0.211 4.140 4.350 0.002 0.000 0.191 391 E C 1.917 178.523 176.600 0.009 0.000 0.991 391 E CA 1.443 57.849 56.400 0.009 0.000 0.802 391 E CB 0.008 29.713 29.700 0.008 0.000 0.759 391 E HN 0.178 nan 8.360 nan 0.000 0.447 392 K N 1.015 121.419 120.400 0.006 0.000 2.044 392 K HA -0.233 4.088 4.320 0.002 0.000 0.210 392 K C 2.377 178.980 176.600 0.005 0.000 1.049 392 K CA 2.105 58.395 56.287 0.005 0.000 0.927 392 K CB -0.242 32.260 32.500 0.002 0.000 0.713 392 K HN -0.026 nan 8.250 nan 0.000 0.443 393 K N 0.151 120.553 120.400 0.003 0.000 2.107 393 K HA -0.254 4.067 4.320 0.002 0.000 0.211 393 K C 1.892 178.495 176.600 0.005 0.000 1.049 393 K CA 1.608 57.896 56.287 0.001 0.000 0.927 393 K CB -0.297 32.203 32.500 0.000 0.000 0.714 393 K HN 0.294 nan 8.250 nan 0.000 0.452 394 A N 1.474 124.301 122.820 0.010 0.000 1.834 394 A HA -0.214 4.107 4.320 0.002 0.000 0.216 394 A C 2.094 179.692 177.584 0.023 0.000 1.203 394 A CA 2.013 54.061 52.037 0.018 0.000 0.621 394 A CB -0.764 18.249 19.000 0.021 0.000 0.841 394 A HN 0.432 nan 8.150 nan 0.000 0.446 395 R N -0.696 119.817 120.500 0.021 0.000 2.153 395 R HA -0.168 4.173 4.340 0.002 0.000 0.252 395 R C 1.958 178.272 176.300 0.023 0.000 1.158 395 R CA 1.587 57.701 56.100 0.024 0.000 0.975 395 R CB -0.860 29.450 30.300 0.017 0.000 0.871 395 R HN 0.439 nan 8.270 nan 0.000 0.450 396 V N 1.086 121.007 119.914 0.012 0.000 2.214 396 V HA -0.286 3.835 4.120 0.002 0.000 0.245 396 V C 1.995 178.087 176.094 -0.003 0.000 1.047 396 V CA 2.165 64.466 62.300 0.003 0.000 0.998 396 V CB -0.595 31.224 31.823 -0.006 0.000 0.633 396 V HN 0.373 nan 8.190 nan 0.000 0.446 397 E N 0.124 120.317 120.200 -0.011 0.000 2.147 397 E HA -0.281 4.070 4.350 0.002 0.000 0.199 397 E C 1.851 178.450 176.600 -0.001 0.000 1.005 397 E CA 1.678 58.052 56.400 -0.044 0.000 0.810 397 E CB -0.309 29.373 29.700 -0.028 0.000 0.736 397 E HN 0.653 nan 8.360 nan 0.000 0.460 398 D N 0.577 121.024 120.400 0.078 0.000 2.119 398 D HA -0.209 4.432 4.640 0.002 0.000 0.199 398 D C 1.982 178.361 176.300 0.132 0.000 0.987 398 D CA 1.617 55.708 54.000 0.152 0.000 0.858 398 D CB -0.820 40.034 40.800 0.091 0.000 1.008 398 D HN 0.189 nan 8.370 nan 0.000 0.450 399 A N 1.202 124.064 122.820 0.070 0.000 1.894 399 A HA -0.272 4.049 4.320 0.002 0.000 0.220 399 A C 2.355 179.970 177.584 0.052 0.000 1.237 399 A CA 2.276 54.344 52.037 0.053 0.000 0.660 399 A CB -1.330 17.687 19.000 0.028 0.000 0.835 399 A HN 0.371 nan 8.150 nan 0.000 0.461 400 L N -1.510 119.721 121.223 0.013 0.000 2.030 400 L HA -0.350 3.991 4.340 0.002 0.000 0.222 400 L C 2.598 179.475 176.870 0.011 0.000 1.082 400 L CA 2.509 57.336 54.840 -0.021 0.000 0.785 400 L CB -0.587 41.421 42.059 -0.085 0.000 0.895 400 L HN 0.600 nan 8.230 nan 0.000 0.439 401 H N -0.209 118.866 119.070 0.008 0.000 2.497 401 H HA -0.276 4.281 4.556 0.002 0.000 0.294 401 H C 2.162 177.499 175.328 0.014 0.000 1.056 401 H CA 1.906 57.960 56.048 0.011 0.000 1.124 401 H CB -0.888 28.884 29.762 0.015 0.000 1.407 401 H HN 0.582 nan 8.280 nan 0.000 0.617 402 A N 0.243 123.175 122.820 0.186 0.000 1.944 402 A HA -0.323 3.998 4.320 0.002 0.000 0.222 402 A C 2.695 180.320 177.584 0.068 0.000 1.237 402 A CA 3.297 55.390 52.037 0.093 0.000 0.668 402 A CB -1.393 17.648 19.000 0.069 0.000 0.830 402 A HN 0.628 nan 8.150 nan 0.000 0.471 403 T N -0.662 113.929 114.554 0.061 0.000 2.622 403 T HA -0.185 4.166 4.350 0.002 0.000 0.266 403 T C 2.010 176.732 174.700 0.036 0.000 1.047 403 T CA 1.558 63.681 62.100 0.038 0.000 1.159 403 T CB -0.298 68.585 68.868 0.025 0.000 0.863 403 T HN 0.582 nan 8.240 nan 0.000 0.422 404 R N 0.994 121.519 120.500 0.042 0.000 2.113 404 R HA -0.121 4.220 4.340 0.002 0.000 0.244 404 R C 2.834 179.160 176.300 0.043 0.000 1.142 404 R CA 1.556 57.679 56.100 0.038 0.000 0.953 404 R CB -0.667 29.660 30.300 0.045 0.000 0.860 404 R HN 0.409 nan 8.270 nan 0.000 0.438 405 A N 1.198 124.053 122.820 0.058 0.000 1.877 405 A HA -0.130 4.191 4.320 0.002 0.000 0.216 405 A C 2.426 180.028 177.584 0.031 0.000 1.186 405 A CA 1.733 53.797 52.037 0.046 0.000 0.620 405 A CB -0.779 18.252 19.000 0.052 0.000 0.822 405 A HN 0.430 nan 8.150 nan 0.000 0.443 406 A N -0.514 122.324 122.820 0.031 0.000 1.917 406 A HA -0.084 4.237 4.320 0.002 0.000 0.219 406 A C 2.259 179.853 177.584 0.018 0.000 1.182 406 A CA 2.085 54.135 52.037 0.022 0.000 0.633 406 A CB -1.064 17.950 19.000 0.022 0.000 0.819 406 A HN 0.441 nan 8.150 nan 0.000 0.448 407 V N 0.178 120.103 119.914 0.020 0.000 2.261 407 V HA -0.291 3.830 4.120 0.002 0.000 0.246 407 V C 2.417 178.521 176.094 0.015 0.000 1.047 407 V CA 2.327 64.637 62.300 0.016 0.000 1.015 407 V CB -1.011 30.821 31.823 0.016 0.000 0.642 407 V HN 0.676 nan 8.190 nan 0.000 0.446 408 E N 0.192 120.403 120.200 0.019 0.000 2.085 408 E HA -0.228 4.123 4.350 0.002 0.000 0.194 408 E C 1.505 178.113 176.600 0.013 0.000 0.994 408 E CA 1.653 58.063 56.400 0.018 0.000 0.801 408 E CB -0.095 29.619 29.700 0.022 0.000 0.743 408 E HN 0.708 nan 8.360 nan 0.000 0.453 409 E N -0.588 119.619 120.200 0.012 0.000 2.759 409 E HA 0.275 4.626 4.350 0.002 0.000 0.220 409 E C 0.208 176.811 176.600 0.005 0.000 0.974 409 E CA 0.106 56.510 56.400 0.007 0.000 1.148 409 E CB 1.625 31.327 29.700 0.003 0.000 1.059 409 E HN 0.223 nan 8.360 nan 0.000 0.493 410 G N 1.158 109.964 108.800 0.011 0.000 2.631 410 G HA2 -0.144 3.817 3.960 0.002 0.000 0.504 410 G HA3 -0.144 3.817 3.960 0.002 0.000 0.504 410 G C -0.446 174.460 174.900 0.010 0.000 1.306 410 G CA -0.539 44.567 45.100 0.010 0.000 0.897 410 G HN 0.461 nan 8.290 nan 0.000 0.520 411 V N -2.522 117.397 119.914 0.010 0.000 3.074 411 V HA 1.005 5.126 4.120 0.002 0.000 0.314 411 V C 0.574 176.675 176.094 0.010 0.000 1.117 411 V CA 0.125 62.431 62.300 0.010 0.000 1.014 411 V CB 1.416 33.245 31.823 0.010 0.000 1.057 411 V HN 2.529 nan 8.190 nan 0.000 0.438 412 V N -1.357 118.563 119.914 0.011 0.000 3.181 412 V HA 0.991 5.112 4.120 0.002 0.000 0.308 412 V C 0.295 176.398 176.094 0.015 0.000 1.214 412 V CA -0.712 61.596 62.300 0.013 0.000 1.053 412 V CB 1.235 33.065 31.823 0.012 0.000 1.069 412 V HN 2.155 nan 8.190 nan 0.000 0.441 413 A N 1.230 124.062 122.820 0.020 0.000 2.522 413 A HA 0.631 4.952 4.320 0.002 0.000 0.256 413 A C 0.959 178.555 177.584 0.019 0.000 1.086 413 A CA 0.665 52.716 52.037 0.022 0.000 0.763 413 A CB -0.616 18.403 19.000 0.032 0.000 1.024 413 A HN 2.063 nan 8.150 nan 0.000 0.502 414 G N 1.065 109.873 108.800 0.014 0.000 2.525 414 G HA2 0.493 4.454 3.960 0.002 0.000 0.276 414 G HA3 0.493 4.454 3.960 0.002 0.000 0.276 414 G C 1.229 176.139 174.900 0.017 0.000 1.388 414 G CA 0.028 45.136 45.100 0.012 0.000 1.050 414 G HN 2.273 nan 8.290 nan 0.000 0.520 415 G N -2.295 106.516 108.800 0.017 0.000 2.155 415 G HA2 0.198 4.159 3.960 0.002 0.000 0.257 415 G HA3 0.198 4.159 3.960 0.002 0.000 0.257 415 G C 1.495 176.417 174.900 0.038 0.000 0.983 415 G CA 1.079 46.198 45.100 0.031 0.000 0.676 415 G HN 2.496 nan 8.290 nan 0.000 0.528 416 G N -1.916 106.901 108.800 0.028 0.000 2.258 416 G HA2 -0.065 3.896 3.960 0.002 0.000 0.274 416 G HA3 -0.065 3.896 3.960 0.002 0.000 0.274 416 G C 1.692 176.611 174.900 0.031 0.000 1.021 416 G CA 1.765 46.881 45.100 0.027 0.000 0.798 416 G HN 2.138 nan 8.290 nan 0.000 0.507 417 V N -0.862 119.073 119.914 0.035 0.000 2.407 417 V HA 0.258 4.379 4.120 0.002 0.000 0.245 417 V C 2.878 178.994 176.094 0.036 0.000 1.041 417 V CA 2.209 64.534 62.300 0.042 0.000 1.040 417 V CB -0.524 31.329 31.823 0.049 0.000 0.671 417 V HN 1.434 nan 8.190 nan 0.000 0.455 418 A N 0.601 123.438 122.820 0.029 0.000 1.881 418 A HA -0.271 4.050 4.320 0.002 0.000 0.219 418 A C 2.175 179.771 177.584 0.020 0.000 1.215 418 A CA 2.696 54.747 52.037 0.024 0.000 0.648 418 A CB -1.092 17.918 19.000 0.017 0.000 0.832 418 A HN 0.560 nan 8.150 nan 0.000 0.455 419 L N -0.982 120.252 121.223 0.017 0.000 2.012 419 L HA -0.144 4.197 4.340 0.002 0.000 0.210 419 L C 2.413 179.293 176.870 0.017 0.000 1.073 419 L CA 1.804 56.652 54.840 0.014 0.000 0.748 419 L CB -0.742 41.324 42.059 0.012 0.000 0.891 419 L HN 0.446 nan 8.230 nan 0.000 0.431 420 I N -1.432 119.152 120.570 0.023 0.000 2.423 420 I HA -0.286 3.885 4.170 0.002 0.000 0.254 420 I C 2.415 178.548 176.117 0.027 0.000 1.151 420 I CA 0.800 62.115 61.300 0.026 0.000 1.421 420 I CB -0.132 37.888 38.000 0.034 0.000 1.079 420 I HN 0.179 nan 8.210 nan 0.000 0.431 421 R N -0.162 120.356 120.500 0.029 0.000 2.062 421 R HA -0.045 4.296 4.340 0.002 0.000 0.226 421 R C 2.341 178.653 176.300 0.019 0.000 1.125 421 R CA 1.619 57.736 56.100 0.029 0.000 0.966 421 R CB -1.302 29.017 30.300 0.033 0.000 0.861 421 R HN 0.421 nan 8.270 nan 0.000 0.433 422 V N -0.501 119.422 119.914 0.015 0.000 2.515 422 V HA -0.045 4.076 4.120 0.002 0.000 0.250 422 V C 2.031 178.130 176.094 0.008 0.000 1.058 422 V CA 1.886 64.192 62.300 0.010 0.000 1.064 422 V CB -0.851 30.976 31.823 0.005 0.000 0.675 422 V HN 0.189 nan 8.190 nan 0.000 0.461 423 A N 1.431 124.257 122.820 0.010 0.000 1.978 423 A HA -0.171 4.150 4.320 0.002 0.000 0.220 423 A C 2.524 180.113 177.584 0.008 0.000 1.170 423 A CA 2.675 54.717 52.037 0.009 0.000 0.636 423 A CB -0.958 18.047 19.000 0.010 0.000 0.810 423 A HN 0.987 nan 8.150 nan 0.000 0.448 424 S N -0.392 115.314 115.700 0.011 0.000 2.425 424 S HA -0.016 4.455 4.470 0.002 0.000 0.225 424 S C 1.712 176.316 174.600 0.007 0.000 1.024 424 S CA 0.828 59.033 58.200 0.009 0.000 0.951 424 S CB -0.218 62.989 63.200 0.011 0.000 0.796 424 S HN 0.609 nan 8.310 nan 0.000 0.498 425 K N 1.328 121.733 120.400 0.008 0.000 2.147 425 K HA 0.080 4.401 4.320 0.002 0.000 0.205 425 K C 1.207 177.809 176.600 0.004 0.000 1.049 425 K CA 0.988 57.278 56.287 0.005 0.000 0.936 425 K CB -0.434 32.069 32.500 0.006 0.000 0.722 425 K HN 0.426 nan 8.250 nan 0.000 0.446 426 L N 0.254 121.479 121.223 0.004 0.000 2.685 426 L HA 0.189 4.530 4.340 0.002 0.000 0.233 426 L C 1.872 178.744 176.870 0.002 0.000 1.173 426 L CA -0.369 54.473 54.840 0.002 0.000 0.961 426 L CB -0.058 42.002 42.059 0.002 0.000 1.217 426 L HN 0.042 nan 8.230 nan 0.000 0.478 427 A N -0.090 122.732 122.820 0.003 0.000 2.076 427 A HA -0.185 4.136 4.320 0.002 0.000 0.220 427 A C 1.493 179.077 177.584 0.001 0.000 1.160 427 A CA 1.609 53.647 52.037 0.002 0.000 0.653 427 A CB -0.191 18.811 19.000 0.002 0.000 0.801 427 A HN 0.342 nan 8.150 nan 0.000 0.455 428 D N -1.251 119.150 120.400 0.001 0.000 2.402 428 D HA 0.211 4.852 4.640 0.002 0.000 0.216 428 D C -0.271 176.029 176.300 0.001 0.000 1.128 428 D CA -0.270 53.731 54.000 0.001 0.000 0.833 428 D CB 0.122 40.922 40.800 0.000 0.000 0.971 428 D HN 0.263 nan 8.370 nan 0.000 0.503 429 L N 1.759 122.983 121.223 0.001 0.000 2.410 429 L HA 0.168 4.509 4.340 0.002 0.000 0.273 429 L C 0.290 177.160 176.870 0.001 0.000 1.152 429 L CA 0.514 55.355 54.840 0.001 0.000 0.855 429 L CB 0.156 42.215 42.059 0.001 0.000 1.129 429 L HN -0.203 nan 8.230 nan 0.000 0.463 430 R N 2.781 123.282 120.500 0.001 0.000 2.867 430 R HA 0.710 5.051 4.340 0.002 0.000 0.268 430 R C -0.220 176.081 176.300 0.001 0.000 1.014 430 R CA -0.487 55.614 56.100 0.001 0.000 0.946 430 R CB 1.571 31.872 30.300 0.001 0.000 1.208 430 R HN 0.781 nan 8.270 nan 0.000 0.477 431 G N -0.350 108.451 108.800 0.002 0.000 2.990 431 G HA2 0.184 4.145 3.960 0.002 0.000 0.208 431 G HA3 0.184 4.145 3.960 0.002 0.000 0.208 431 G C 0.076 174.977 174.900 0.002 0.000 1.334 431 G CA -0.278 44.823 45.100 0.002 0.000 1.024 431 G HN 0.437 nan 8.290 nan 0.000 0.574 432 Q N -0.077 119.725 119.800 0.002 0.000 2.432 432 Q HA 0.110 4.451 4.340 0.002 0.000 0.205 432 Q C 0.475 176.476 176.000 0.002 0.000 0.945 432 Q CA 0.578 56.382 55.803 0.002 0.000 0.924 432 Q CB 0.063 28.802 28.738 0.003 0.000 1.016 432 Q HN 0.605 nan 8.270 nan 0.000 0.503 433 N N -1.702 117.000 118.700 0.002 0.000 3.179 433 N HA -0.032 4.709 4.740 0.002 0.000 0.250 433 N C 0.061 175.572 175.510 0.002 0.000 1.507 433 N CA -0.267 52.785 53.050 0.002 0.000 0.883 433 N CB 1.008 39.497 38.487 0.002 0.000 1.435 433 N HN -0.238 nan 8.380 nan 0.000 0.532 434 E N 0.285 120.486 120.200 0.002 0.000 2.110 434 E HA -0.119 4.232 4.350 0.002 0.000 0.193 434 E C 0.629 177.231 176.600 0.002 0.000 0.988 434 E CA 1.831 58.232 56.400 0.002 0.000 0.804 434 E CB -0.296 29.405 29.700 0.002 0.000 0.745 434 E HN 0.521 nan 8.360 nan 0.000 0.458 435 D N 0.170 120.572 120.400 0.003 0.000 2.117 435 D HA -0.158 4.483 4.640 0.002 0.000 0.197 435 D C 1.894 178.196 176.300 0.004 0.000 0.987 435 D CA 0.987 54.989 54.000 0.004 0.000 0.829 435 D CB -0.264 40.538 40.800 0.004 0.000 0.961 435 D HN 0.377 nan 8.370 nan 0.000 0.460 436 Q N 0.142 119.944 119.800 0.004 0.000 2.181 436 Q HA -0.127 4.214 4.340 0.002 0.000 0.205 436 Q C 1.729 177.731 176.000 0.003 0.000 0.980 436 Q CA 0.746 56.552 55.803 0.004 0.000 0.862 436 Q CB -0.047 28.693 28.738 0.004 0.000 0.905 436 Q HN 0.271 nan 8.270 nan 0.000 0.429 437 N N 0.147 118.848 118.700 0.003 0.000 2.080 437 N HA -0.117 4.624 4.740 0.002 0.000 0.189 437 N C 1.881 177.393 175.510 0.003 0.000 1.036 437 N CA 1.011 54.062 53.050 0.002 0.000 0.846 437 N CB -0.493 37.996 38.487 0.002 0.000 1.015 437 N HN 0.020 nan 8.380 nan 0.000 0.423 438 V N 0.899 120.814 119.914 0.003 0.000 2.469 438 V HA -0.176 3.945 4.120 0.002 0.000 0.251 438 V C 2.315 178.411 176.094 0.004 0.000 1.064 438 V CA 1.987 64.289 62.300 0.003 0.000 1.066 438 V CB -1.233 30.591 31.823 0.003 0.000 0.667 438 V HN 0.387 nan 8.190 nan 0.000 0.461 439 G N -0.348 108.454 108.800 0.004 0.000 2.408 439 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 439 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 439 G C 1.551 176.454 174.900 0.004 0.000 1.150 439 G CA 0.854 45.957 45.100 0.005 0.000 0.776 439 G HN 0.495 nan 8.290 nan 0.000 0.542 440 I N 0.095 120.668 120.570 0.003 0.000 2.133 440 I HA -0.078 4.093 4.170 0.002 0.000 0.238 440 I C 2.717 178.836 176.117 0.003 0.000 1.074 440 I CA 1.002 62.304 61.300 0.003 0.000 1.342 440 I CB -0.083 37.918 38.000 0.002 0.000 1.053 440 I HN -0.054 nan 8.210 nan 0.000 0.404 441 K N 0.594 120.996 120.400 0.003 0.000 2.113 441 K HA -0.143 4.178 4.320 0.002 0.000 0.208 441 K C 1.952 178.554 176.600 0.004 0.000 1.047 441 K CA 1.080 57.369 56.287 0.003 0.000 0.928 441 K CB -0.830 31.672 32.500 0.003 0.000 0.716 441 K HN 0.133 nan 8.250 nan 0.000 0.446 442 V N 0.510 120.427 119.914 0.004 0.000 2.287 442 V HA -0.303 3.818 4.120 0.002 0.000 0.248 442 V C 2.195 178.292 176.094 0.005 0.000 1.053 442 V CA 2.138 64.441 62.300 0.005 0.000 1.027 442 V CB -0.743 31.083 31.823 0.006 0.000 0.646 442 V HN 0.399 nan 8.190 nan 0.000 0.447 443 A N -0.477 122.346 122.820 0.005 0.000 1.898 443 A HA -0.123 4.198 4.320 0.002 0.000 0.216 443 A C 2.177 179.763 177.584 0.004 0.000 1.181 443 A CA 1.677 53.716 52.037 0.005 0.000 0.620 443 A CB -0.498 18.504 19.000 0.003 0.000 0.819 443 A HN 0.510 nan 8.150 nan 0.000 0.442 444 L N -1.278 119.947 121.223 0.004 0.000 2.012 444 L HA -0.197 4.144 4.340 0.002 0.000 0.210 444 L C 2.789 179.662 176.870 0.006 0.000 1.073 444 L CA 1.882 56.724 54.840 0.004 0.000 0.748 444 L CB -0.554 41.508 42.059 0.004 0.000 0.891 444 L HN 0.363 nan 8.230 nan 0.000 0.431 445 R N -0.002 120.501 120.500 0.005 0.000 2.159 445 R HA -0.149 4.192 4.340 0.002 0.000 0.237 445 R C 2.275 178.579 176.300 0.006 0.000 1.131 445 R CA 1.256 57.359 56.100 0.005 0.000 0.982 445 R CB -0.188 30.114 30.300 0.004 0.000 0.868 445 R HN 0.397 nan 8.270 nan 0.000 0.453 446 A N -0.135 122.689 122.820 0.007 0.000 2.016 446 A HA -0.086 4.235 4.320 0.002 0.000 0.217 446 A C 1.980 179.569 177.584 0.009 0.000 1.162 446 A CA 0.777 52.819 52.037 0.008 0.000 0.662 446 A CB -0.222 18.783 19.000 0.009 0.000 0.812 446 A HN 0.279 nan 8.150 nan 0.000 0.450 447 M N -0.551 119.054 119.600 0.008 0.000 2.374 447 M HA -0.127 4.354 4.480 0.002 0.000 0.264 447 M C 1.577 177.884 176.300 0.011 0.000 1.067 447 M CA 1.103 56.408 55.300 0.009 0.000 1.103 447 M CB -0.151 32.454 32.600 0.007 0.000 1.402 447 M HN 0.464 nan 8.290 nan 0.000 0.444 448 E N -0.256 119.951 120.200 0.011 0.000 2.418 448 E HA -0.082 4.269 4.350 0.002 0.000 0.197 448 E C 1.898 178.504 176.600 0.011 0.000 1.026 448 E CA 0.607 57.014 56.400 0.012 0.000 0.862 448 E CB 0.043 29.749 29.700 0.009 0.000 0.799 448 E HN 0.510 nan 8.360 nan 0.000 0.518 449 A N 1.929 124.755 122.820 0.011 0.000 1.898 449 A HA -0.066 4.255 4.320 0.002 0.000 0.216 449 A C -0.388 177.203 177.584 0.013 0.000 1.181 449 A CA 0.795 52.838 52.037 0.010 0.000 0.620 449 A CB -1.246 17.760 19.000 0.010 0.000 0.819 449 A HN 0.115 nan 8.150 nan 0.000 0.442 450 P HA -0.206 nan 4.420 nan 0.000 0.214 450 P C 1.835 179.147 177.300 0.020 0.000 1.163 450 P CA 0.966 64.077 63.100 0.018 0.000 0.889 450 P CB -0.163 31.548 31.700 0.019 0.000 0.790 451 L N -0.625 120.611 121.223 0.022 0.000 2.012 451 L HA -0.212 4.129 4.340 0.002 0.000 0.210 451 L C 2.318 179.197 176.870 0.015 0.000 1.073 451 L CA 2.062 56.918 54.840 0.027 0.000 0.748 451 L CB -0.530 41.546 42.059 0.029 0.000 0.891 451 L HN -0.091 nan 8.230 nan 0.000 0.431 452 R N -0.833 119.672 120.500 0.007 0.000 2.096 452 R HA -0.186 4.155 4.340 0.002 0.000 0.235 452 R C 2.345 178.645 176.300 0.000 0.000 1.127 452 R CA 1.352 57.451 56.100 -0.002 0.000 0.968 452 R CB -0.128 30.171 30.300 -0.002 0.000 0.861 452 R HN 0.429 nan 8.270 nan 0.000 0.440 453 Q N 0.348 120.153 119.800 0.008 0.000 2.083 453 Q HA -0.021 4.320 4.340 0.002 0.000 0.198 453 Q C 2.126 178.135 176.000 0.015 0.000 0.969 453 Q CA 1.254 57.063 55.803 0.010 0.000 0.838 453 Q CB -0.044 28.702 28.738 0.012 0.000 0.900 453 Q HN 0.368 nan 8.270 nan 0.000 0.436 454 I N -0.092 120.491 120.570 0.023 0.000 2.151 454 I HA -0.304 3.867 4.170 0.002 0.000 0.243 454 I C 2.203 178.346 176.117 0.043 0.000 1.080 454 I CA 1.087 62.408 61.300 0.036 0.000 1.339 454 I CB -0.323 37.706 38.000 0.048 0.000 1.039 454 I HN -0.019 nan 8.210 nan 0.000 0.409 455 V N 0.439 120.370 119.914 0.029 0.000 2.626 455 V HA -0.239 3.882 4.120 0.002 0.000 0.252 455 V C 2.211 178.306 176.094 0.001 0.000 1.067 455 V CA 1.503 63.807 62.300 0.006 0.000 1.081 455 V CB -0.316 31.459 31.823 -0.081 0.000 0.686 455 V HN 0.377 nan 8.190 nan 0.000 0.468 456 L N 0.127 121.351 121.223 0.001 0.000 2.162 456 L HA -0.006 4.335 4.340 0.002 0.000 0.205 456 L C 1.983 178.857 176.870 0.007 0.000 1.086 456 L CA 1.717 56.557 54.840 -0.000 0.000 0.778 456 L CB -0.631 41.427 42.059 -0.001 0.000 0.928 456 L HN 0.330 nan 8.230 nan 0.000 0.446 457 N N -1.576 117.131 118.700 0.012 0.000 2.519 457 N HA -0.177 4.564 4.740 0.002 0.000 0.186 457 N C 1.190 176.711 175.510 0.017 0.000 1.062 457 N CA 1.025 54.083 53.050 0.013 0.000 0.910 457 N CB -0.191 38.305 38.487 0.014 0.000 0.958 457 N HN 0.414 nan 8.380 nan 0.000 0.445 458 C N -0.223 119.092 119.300 0.025 0.000 2.697 458 C HA 0.291 4.752 4.460 0.002 0.000 0.267 458 C C 1.701 176.705 174.990 0.023 0.000 1.278 458 C CA -0.073 58.964 59.018 0.032 0.000 1.708 458 C CB -0.893 26.886 27.740 0.066 0.000 1.860 458 C HN 0.625 nan 8.230 nan 0.000 0.589 459 G N 1.461 110.269 108.800 0.014 0.000 2.143 459 G HA2 -0.215 3.746 3.960 0.002 0.000 0.248 459 G HA3 -0.215 3.746 3.960 0.002 0.000 0.248 459 G C -0.311 174.592 174.900 0.005 0.000 0.991 459 G CA 0.254 45.359 45.100 0.008 0.000 0.689 459 G HN 0.618 nan 8.290 nan 0.000 0.522 460 E N 0.154 120.354 120.200 0.001 0.000 2.249 460 E HA 0.441 4.792 4.350 0.002 0.000 0.263 460 E C -0.118 176.461 176.600 -0.034 0.000 0.950 460 E CA -0.906 55.485 56.400 -0.015 0.000 0.827 460 E CB 0.910 30.599 29.700 -0.020 0.000 1.220 460 E HN 0.344 nan 8.360 nan 0.000 0.411 461 E N 2.571 122.747 120.200 -0.040 0.000 2.292 461 E HA 0.001 4.352 4.350 0.002 0.000 0.265 461 E C -1.922 174.643 176.600 -0.059 0.000 1.093 461 E CA -1.200 55.177 56.400 -0.038 0.000 0.922 461 E CB 0.476 30.160 29.700 -0.027 0.000 1.001 461 E HN 0.285 nan 8.360 nan 0.000 0.444 462 P HA -0.113 nan 4.420 nan 0.000 0.219 462 P C 1.407 178.680 177.300 -0.046 0.000 1.154 462 P CA 0.828 63.897 63.100 -0.053 0.000 0.826 462 P CB 0.198 31.880 31.700 -0.030 0.000 0.795 463 S N -0.515 115.166 115.700 -0.030 0.000 2.383 463 S HA -0.086 4.385 4.470 0.002 0.000 0.227 463 S C 2.067 176.653 174.600 -0.024 0.000 1.026 463 S CA 1.078 59.265 58.200 -0.022 0.000 0.981 463 S CB -1.807 61.385 63.200 -0.014 0.000 0.818 463 S HN -0.068 nan 8.310 nan 0.000 0.472 464 V N 1.731 121.628 119.914 -0.028 0.000 2.358 464 V HA -0.123 3.998 4.120 0.002 0.000 0.246 464 V C 2.620 178.698 176.094 -0.026 0.000 1.047 464 V CA 1.491 63.777 62.300 -0.022 0.000 1.035 464 V CB -0.731 31.083 31.823 -0.015 0.000 0.658 464 V HN 0.419 nan 8.190 nan 0.000 0.452 465 V N 0.231 120.106 119.914 -0.066 0.000 2.255 465 V HA -0.291 3.830 4.120 0.002 0.000 0.247 465 V C 2.715 178.797 176.094 -0.021 0.000 1.051 465 V CA 2.195 64.447 62.300 -0.080 0.000 1.018 465 V CB -1.114 30.509 31.823 -0.335 0.000 0.641 465 V HN 0.570 nan 8.190 nan 0.000 0.445 466 A N 0.179 122.981 122.820 -0.030 0.000 1.883 466 A HA -0.284 4.037 4.320 0.002 0.000 0.217 466 A C 2.048 179.631 177.584 -0.001 0.000 1.186 466 A CA 2.289 54.323 52.037 -0.005 0.000 0.624 466 A CB -0.855 18.141 19.000 -0.007 0.000 0.822 466 A HN 0.588 nan 8.150 nan 0.000 0.444 467 N N -0.243 118.450 118.700 -0.011 0.000 2.060 467 N HA -0.169 4.572 4.740 0.002 0.000 0.195 467 N C 2.003 177.501 175.510 -0.020 0.000 1.028 467 N CA 2.503 55.545 53.050 -0.013 0.000 0.861 467 N CB -0.833 37.644 38.487 -0.017 0.000 1.029 467 N HN 0.721 nan 8.380 nan 0.000 0.428 468 T N -1.973 112.553 114.554 -0.047 0.000 2.951 468 T HA 0.030 4.381 4.350 0.002 0.000 0.268 468 T C 1.968 176.647 174.700 -0.036 0.000 1.073 468 T CA 0.768 62.806 62.100 -0.104 0.000 1.134 468 T CB -0.488 68.216 68.868 -0.275 0.000 0.884 468 T HN -0.061 nan 8.240 nan 0.000 0.479 469 V N 1.569 121.489 119.914 0.010 0.000 2.427 469 V HA -0.040 4.081 4.120 0.002 0.000 0.248 469 V C 2.693 178.864 176.094 0.128 0.000 1.051 469 V CA 1.636 63.996 62.300 0.099 0.000 1.048 469 V CB -0.499 31.373 31.823 0.082 0.000 0.666 469 V HN 0.519 nan 8.190 nan 0.000 0.456 470 K N 0.295 120.732 120.400 0.063 0.000 2.365 470 K HA -0.003 4.318 4.320 0.002 0.000 0.199 470 K C 2.060 178.679 176.600 0.032 0.000 1.045 470 K CA 0.950 57.264 56.287 0.045 0.000 0.962 470 K CB -0.310 32.204 32.500 0.023 0.000 0.759 470 K HN 0.549 nan 8.250 nan 0.000 0.469 471 G N 1.045 109.860 108.800 0.025 0.000 2.598 471 G HA2 -0.057 3.904 3.960 0.002 0.000 0.215 471 G HA3 -0.057 3.904 3.960 0.002 0.000 0.215 471 G C 0.715 175.594 174.900 -0.035 0.000 1.131 471 G CA 0.444 45.538 45.100 -0.011 0.000 0.785 471 G HN 0.333 nan 8.290 nan 0.000 0.539 472 G N -0.955 107.858 108.800 0.020 0.000 2.606 472 G HA2 0.535 4.496 3.960 0.002 0.000 0.262 472 G HA3 0.535 4.496 3.960 0.002 0.000 0.262 472 G C -1.049 173.848 174.900 -0.006 0.000 1.394 472 G CA -0.452 44.602 45.100 -0.077 0.000 1.044 472 G HN 0.124 nan 8.290 nan 0.000 0.553 473 D N -2.336 118.064 120.400 -0.001 0.000 2.626 473 D HA 0.481 5.122 4.640 0.002 0.000 0.278 473 D C 0.922 177.265 176.300 0.071 0.000 1.211 473 D CA 0.469 54.485 54.000 0.027 0.000 0.903 473 D CB 1.549 42.340 40.800 -0.015 0.000 1.408 473 D HN 0.849 nan 8.370 nan 0.000 0.454 474 G N 1.248 110.081 108.800 0.054 0.000 2.702 474 G HA2 -0.388 3.573 3.960 0.002 0.000 0.342 474 G HA3 -0.388 3.573 3.960 0.002 0.000 0.342 474 G C 0.367 175.320 174.900 0.088 0.000 1.258 474 G CA 0.827 45.963 45.100 0.059 0.000 0.990 474 G HN 0.655 nan 8.290 nan 0.000 0.548 475 N N -0.088 118.671 118.700 0.099 0.000 2.295 475 N HA 0.282 5.024 4.740 0.002 0.000 0.221 475 N C -0.144 175.458 175.510 0.153 0.000 1.129 475 N CA -0.262 52.849 53.050 0.101 0.000 0.836 475 N CB 0.313 38.842 38.487 0.071 0.000 1.040 475 N HN 0.454 nan 8.380 nan 0.000 0.494 476 Y N 1.264 121.591 120.300 0.044 0.000 2.377 476 Y HA 0.433 4.984 4.550 0.002 0.000 0.330 476 Y C 0.543 176.501 175.900 0.097 0.000 1.108 476 Y CA -0.005 58.134 58.100 0.065 0.000 1.308 476 Y CB 0.488 38.976 38.460 0.047 0.000 1.216 476 Y HN -0.022 nan 8.280 nan 0.000 0.518 477 G N 3.951 112.595 108.800 -0.260 0.000 2.749 477 G HA2 0.272 4.233 3.960 0.002 0.000 0.300 477 G HA3 0.272 4.233 3.960 0.002 0.000 0.300 477 G C -2.465 172.394 174.900 -0.068 0.000 1.352 477 G CA -0.874 44.145 45.100 -0.135 0.000 0.789 477 G HN 0.522 nan 8.290 nan 0.000 0.509 478 Y N 1.250 121.493 120.300 -0.094 0.000 2.342 478 Y HA 0.604 5.155 4.550 0.002 0.000 0.334 478 Y C -0.197 175.599 175.900 -0.172 0.000 1.067 478 Y CA -1.575 56.415 58.100 -0.185 0.000 1.128 478 Y CB 1.733 40.099 38.460 -0.156 0.000 1.200 478 Y HN 0.417 nan 8.280 nan 0.000 0.464 479 N N 4.493 122.767 118.700 -0.709 0.000 2.527 479 N HA 0.258 5.000 4.740 0.002 0.000 0.236 479 N C 0.235 175.249 175.510 -0.827 0.000 0.999 479 N CA 0.415 53.132 53.050 -0.555 0.000 0.935 479 N CB 1.304 39.574 38.487 -0.362 0.000 1.132 479 N HN 0.879 nan 8.380 nan 0.000 0.511 480 A N 3.766 126.286 122.820 -0.499 0.000 1.933 480 A HA -0.035 4.286 4.320 0.002 0.000 0.218 480 A C 2.089 179.542 177.584 -0.220 0.000 1.175 480 A CA 1.692 53.552 52.037 -0.295 0.000 0.628 480 A CB -0.646 18.350 19.000 -0.006 0.000 0.814 480 A HN 0.703 nan 8.150 nan 0.000 0.444 481 A N -0.248 122.459 122.820 -0.188 0.000 1.851 481 A HA -0.161 4.160 4.320 0.002 0.000 0.216 481 A C 2.397 179.887 177.584 -0.155 0.000 1.195 481 A CA 2.748 54.705 52.037 -0.134 0.000 0.622 481 A CB -1.266 17.670 19.000 -0.106 0.000 0.831 481 A HN 0.877 nan 8.150 nan 0.000 0.444 482 T N -4.388 110.037 114.554 -0.216 0.000 3.060 482 T HA 0.294 4.645 4.350 0.002 0.000 0.249 482 T C 0.382 174.943 174.700 -0.231 0.000 1.079 482 T CA 0.876 62.864 62.100 -0.185 0.000 1.013 482 T CB -0.127 68.645 68.868 -0.160 0.000 0.975 482 T HN 0.570 nan 8.240 nan 0.000 0.518 483 E N 1.144 121.115 120.200 -0.382 0.000 2.868 483 E HA -0.166 4.185 4.350 0.002 0.000 0.278 483 E C -0.230 176.151 176.600 -0.364 0.000 1.009 483 E CA 0.960 57.144 56.400 -0.361 0.000 0.856 483 E CB -1.294 28.349 29.700 -0.095 0.000 1.428 483 E HN 0.973 nan 8.360 nan 0.000 0.423 484 E N -0.839 119.057 120.200 -0.508 0.000 2.383 484 E HA 0.472 4.823 4.350 0.002 0.000 0.275 484 E C -0.768 175.591 176.600 -0.403 0.000 0.918 484 E CA -0.967 55.229 56.400 -0.341 0.000 0.764 484 E CB 0.971 30.603 29.700 -0.113 0.000 1.252 484 E HN 0.041 nan 8.360 nan 0.000 0.449 485 Y N 0.421 120.709 120.300 -0.020 0.000 2.300 485 Y HA 0.640 5.191 4.550 0.002 0.000 0.328 485 Y C 1.126 176.976 175.900 -0.083 0.000 1.270 485 Y CA 0.912 58.947 58.100 -0.108 0.000 1.352 485 Y CB 1.629 40.011 38.460 -0.130 0.000 1.286 485 Y HN 0.855 nan 8.280 nan 0.000 0.536 486 G N 0.421 109.221 108.800 -0.000 0.000 2.321 486 G HA2 0.020 3.981 3.960 0.002 0.000 0.296 486 G HA3 0.020 3.981 3.960 0.002 0.000 0.296 486 G C -1.962 173.000 174.900 0.103 0.000 1.287 486 G CA -1.179 43.987 45.100 0.109 0.000 0.846 486 G HN 0.558 nan 8.290 nan 0.000 0.508 487 N N 1.073 119.845 118.700 0.120 0.000 2.406 487 N HA 0.114 4.855 4.740 0.002 0.000 0.251 487 N C 1.685 177.222 175.510 0.045 0.000 1.069 487 N CA -0.546 52.567 53.050 0.105 0.000 0.947 487 N CB 0.801 39.345 38.487 0.096 0.000 1.111 487 N HN 0.395 nan 8.380 nan 0.000 0.497 488 M N 3.477 123.097 119.600 0.033 0.000 2.149 488 M HA -0.152 4.329 4.480 0.002 0.000 0.261 488 M C 1.604 177.910 176.300 0.010 0.000 1.064 488 M CA 1.076 56.380 55.300 0.008 0.000 1.102 488 M CB -0.578 32.027 32.600 0.008 0.000 1.369 488 M HN 0.544 nan 8.290 nan 0.000 0.408 489 I N 0.381 120.964 120.570 0.022 0.000 2.394 489 I HA -0.222 3.949 4.170 0.002 0.000 0.251 489 I C 1.761 177.886 176.117 0.013 0.000 1.136 489 I CA 1.252 62.562 61.300 0.017 0.000 1.425 489 I CB -1.362 36.651 38.000 0.021 0.000 1.079 489 I HN 0.236 nan 8.210 nan 0.000 0.425 490 D N 0.812 121.223 120.400 0.018 0.000 2.149 490 D HA -0.075 4.566 4.640 0.002 0.000 0.201 490 D C 2.173 178.476 176.300 0.005 0.000 0.972 490 D CA 1.003 55.012 54.000 0.015 0.000 0.835 490 D CB -0.029 40.785 40.800 0.024 0.000 0.966 490 D HN 0.330 nan 8.370 nan 0.000 0.476 491 M N -0.718 118.881 119.600 -0.002 0.000 2.618 491 M HA 0.173 4.654 4.480 0.002 0.000 0.240 491 M C 1.212 177.501 176.300 -0.019 0.000 1.123 491 M CA 0.544 55.833 55.300 -0.017 0.000 1.060 491 M CB 0.456 33.036 32.600 -0.035 0.000 1.535 491 M HN 0.040 nan 8.290 nan 0.000 0.507 492 G N 1.896 110.690 108.800 -0.010 0.000 2.184 492 G HA2 -0.256 3.705 3.960 0.002 0.000 0.264 492 G HA3 -0.256 3.705 3.960 0.002 0.000 0.264 492 G C 0.221 175.115 174.900 -0.011 0.000 0.975 492 G CA -0.190 44.904 45.100 -0.009 0.000 0.642 492 G HN 0.554 nan 8.290 nan 0.000 0.536 493 I N 2.049 122.610 120.570 -0.015 0.000 2.268 493 I HA 0.294 4.465 4.170 0.002 0.000 0.298 493 I C 0.548 176.663 176.117 -0.004 0.000 1.185 493 I CA 0.006 61.297 61.300 -0.015 0.000 1.548 493 I CB -0.230 37.754 38.000 -0.027 0.000 1.492 493 I HN 0.079 nan 8.210 nan 0.000 0.711 494 L N 3.202 124.425 121.223 -0.000 0.000 2.296 494 L HA 0.581 4.922 4.340 0.002 0.000 0.286 494 L C -0.532 176.342 176.870 0.007 0.000 1.023 494 L CA -0.965 53.879 54.840 0.005 0.000 0.812 494 L CB 1.140 43.203 42.059 0.007 0.000 1.223 494 L HN 0.205 nan 8.230 nan 0.000 0.421 495 D N 2.986 123.392 120.400 0.009 0.000 2.225 495 D HA 0.388 5.029 4.640 0.002 0.000 0.249 495 D C -2.452 173.855 176.300 0.011 0.000 1.052 495 D CA -1.486 52.520 54.000 0.011 0.000 0.909 495 D CB 1.534 42.341 40.800 0.012 0.000 1.186 495 D HN 0.259 nan 8.370 nan 0.000 0.431 496 P HA 0.152 nan 4.420 nan 0.000 0.279 496 P C 0.626 177.931 177.300 0.010 0.000 1.239 496 P CA -0.273 62.835 63.100 0.013 0.000 0.789 496 P CB 0.775 32.486 31.700 0.019 0.000 0.933 497 T N 1.649 116.207 114.554 0.007 0.000 2.674 497 T HA -0.188 4.163 4.350 0.002 0.000 0.265 497 T C 1.638 176.335 174.700 -0.005 0.000 1.039 497 T CA 1.331 63.432 62.100 0.001 0.000 1.150 497 T CB -0.472 68.396 68.868 0.001 0.000 0.864 497 T HN 0.492 nan 8.240 nan 0.000 0.427 498 K N 0.875 121.274 120.400 -0.001 0.000 2.077 498 K HA -0.193 4.128 4.320 0.002 0.000 0.213 498 K C 2.412 179.008 176.600 -0.007 0.000 1.051 498 K CA 1.949 58.234 56.287 -0.004 0.000 0.929 498 K CB -0.563 31.943 32.500 0.010 0.000 0.715 498 K HN 0.304 nan 8.250 nan 0.000 0.451 499 V N 0.017 119.935 119.914 0.007 0.000 2.295 499 V HA -0.199 3.922 4.120 0.002 0.000 0.246 499 V C 1.781 177.874 176.094 -0.001 0.000 1.049 499 V CA 2.537 64.844 62.300 0.011 0.000 1.024 499 V CB -0.813 31.024 31.823 0.023 0.000 0.648 499 V HN 0.426 nan 8.190 nan 0.000 0.447 500 T N 0.644 115.195 114.554 -0.004 0.000 2.746 500 T HA -0.147 4.204 4.350 0.002 0.000 0.267 500 T C 2.041 176.723 174.700 -0.030 0.000 1.039 500 T CA 1.841 63.936 62.100 -0.009 0.000 1.142 500 T CB -0.452 68.414 68.868 -0.003 0.000 0.866 500 T HN 0.521 nan 8.240 nan 0.000 0.444 501 R N 1.153 121.627 120.500 -0.043 0.000 2.082 501 R HA -0.101 4.240 4.340 0.002 0.000 0.234 501 R C 2.557 178.775 176.300 -0.136 0.000 1.136 501 R CA 1.971 58.026 56.100 -0.075 0.000 0.935 501 R CB -0.805 29.454 30.300 -0.068 0.000 0.842 501 R HN 0.291 nan 8.270 nan 0.000 0.430 502 S N 0.605 116.216 115.700 -0.149 0.000 2.368 502 S HA -0.135 4.336 4.470 0.002 0.000 0.225 502 S C 2.034 176.516 174.600 -0.197 0.000 1.030 502 S CA 1.230 59.261 58.200 -0.281 0.000 0.999 502 S CB -0.356 62.781 63.200 -0.105 0.000 0.844 502 S HN 0.581 nan 8.310 nan 0.000 0.459 503 A N 1.940 124.739 122.820 -0.034 0.000 1.869 503 A HA -0.156 4.165 4.320 0.002 0.000 0.218 503 A C 2.124 179.701 177.584 -0.012 0.000 1.203 503 A CA 1.614 53.666 52.037 0.026 0.000 0.638 503 A CB -1.067 17.948 19.000 0.024 0.000 0.831 503 A HN 0.456 nan 8.150 nan 0.000 0.450 504 L N -0.764 120.428 121.223 -0.051 0.000 1.989 504 L HA -0.277 4.064 4.340 0.002 0.000 0.211 504 L C 2.859 179.684 176.870 -0.076 0.000 1.071 504 L CA 2.426 57.237 54.840 -0.047 0.000 0.749 504 L CB -0.802 41.229 42.059 -0.047 0.000 0.890 504 L HN 0.582 nan 8.230 nan 0.000 0.431 505 Q N -1.287 118.404 119.800 -0.181 0.000 2.061 505 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 505 Q C 2.050 177.981 176.000 -0.115 0.000 0.984 505 Q CA 2.057 57.732 55.803 -0.213 0.000 0.846 505 Q CB -0.212 28.302 28.738 -0.374 0.000 0.902 505 Q HN 0.491 nan 8.270 nan 0.000 0.421 506 Y N -0.206 120.093 120.300 -0.002 0.000 2.184 506 Y HA -0.100 4.451 4.550 0.002 0.000 0.290 506 Y C 2.380 178.280 175.900 -0.000 0.000 1.129 506 Y CA 0.661 58.760 58.100 -0.002 0.000 1.144 506 Y CB -1.075 37.382 38.460 -0.005 0.000 0.995 506 Y HN 0.115 nan 8.280 nan 0.000 0.513 507 A N 0.342 123.252 122.820 0.150 0.000 1.883 507 A HA -0.186 4.135 4.320 0.002 0.000 0.217 507 A C 2.522 180.144 177.584 0.063 0.000 1.186 507 A CA 2.304 54.393 52.037 0.087 0.000 0.624 507 A CB -1.289 17.745 19.000 0.056 0.000 0.822 507 A HN 0.403 nan 8.150 nan 0.000 0.444 508 A N -0.875 121.972 122.820 0.046 0.000 1.877 508 A HA -0.129 4.192 4.320 0.002 0.000 0.216 508 A C 2.485 180.093 177.584 0.040 0.000 1.186 508 A CA 2.310 54.365 52.037 0.030 0.000 0.620 508 A CB -1.158 17.849 19.000 0.010 0.000 0.822 508 A HN 0.608 nan 8.150 nan 0.000 0.443 509 S N -0.565 115.171 115.700 0.061 0.000 2.359 509 S HA -0.188 4.283 4.470 0.002 0.000 0.222 509 S C 1.962 176.596 174.600 0.056 0.000 1.038 509 S CA 2.284 60.525 58.200 0.068 0.000 1.051 509 S CB -0.754 62.515 63.200 0.116 0.000 0.944 509 S HN 0.432 nan 8.310 nan 0.000 0.433 510 V N 2.346 122.298 119.914 0.062 0.000 2.237 510 V HA -0.078 4.043 4.120 0.002 0.000 0.245 510 V C 2.910 179.024 176.094 0.033 0.000 1.046 510 V CA 1.822 64.146 62.300 0.041 0.000 1.007 510 V CB -1.713 30.130 31.823 0.034 0.000 0.638 510 V HN 0.620 nan 8.190 nan 0.000 0.445 511 A N 0.908 123.748 122.820 0.033 0.000 2.024 511 A HA -0.072 4.250 4.320 0.002 0.000 0.220 511 A C 2.350 179.947 177.584 0.022 0.000 1.164 511 A CA 1.958 54.010 52.037 0.025 0.000 0.643 511 A CB -1.295 17.719 19.000 0.024 0.000 0.806 511 A HN 0.581 nan 8.150 nan 0.000 0.451 512 G N 0.003 108.817 108.800 0.024 0.000 2.480 512 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 512 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 512 G C 1.547 176.458 174.900 0.019 0.000 1.200 512 G CA 1.034 46.146 45.100 0.020 0.000 0.782 512 G HN 0.425 nan 8.290 nan 0.000 0.554 513 L N -0.452 120.783 121.223 0.021 0.000 2.013 513 L HA -0.150 4.191 4.340 0.002 0.000 0.212 513 L C 2.981 179.862 176.870 0.018 0.000 1.073 513 L CA 1.643 56.495 54.840 0.019 0.000 0.753 513 L CB -0.281 41.790 42.059 0.020 0.000 0.890 513 L HN 0.289 nan 8.230 nan 0.000 0.432 514 M N -0.010 119.601 119.600 0.018 0.000 2.149 514 M HA -0.224 4.257 4.480 0.002 0.000 0.261 514 M C 1.998 178.307 176.300 0.015 0.000 1.064 514 M CA 1.817 57.127 55.300 0.017 0.000 1.102 514 M CB -0.137 32.474 32.600 0.018 0.000 1.369 514 M HN 0.315 nan 8.290 nan 0.000 0.408 515 I N -2.808 117.770 120.570 0.015 0.000 3.291 515 I HA -0.009 4.162 4.170 0.002 0.000 0.279 515 I C 1.458 177.583 176.117 0.013 0.000 1.294 515 I CA 1.057 62.364 61.300 0.013 0.000 1.428 515 I CB -1.031 36.976 38.000 0.012 0.000 1.070 515 I HN 0.230 nan 8.210 nan 0.000 0.478 516 T N -2.483 112.080 114.554 0.015 0.000 3.235 516 T HA 0.171 4.522 4.350 0.002 0.000 0.251 516 T C 0.656 175.367 174.700 0.019 0.000 1.060 516 T CA -0.237 61.873 62.100 0.017 0.000 0.949 516 T CB -0.834 68.044 68.868 0.017 0.000 1.020 516 T HN 0.194 nan 8.240 nan 0.000 0.564 517 T N 2.456 117.020 114.554 0.017 0.000 2.749 517 T HA 0.310 4.661 4.350 0.002 0.000 0.295 517 T C 0.713 175.425 174.700 0.020 0.000 0.936 517 T CA -0.275 61.835 62.100 0.016 0.000 1.060 517 T CB 1.480 70.354 68.868 0.011 0.000 0.904 517 T HN 0.356 nan 8.240 nan 0.000 0.500 518 E N 1.512 121.731 120.200 0.032 0.000 2.485 518 E HA 0.208 4.559 4.350 0.002 0.000 0.213 518 E C -0.049 176.593 176.600 0.069 0.000 0.923 518 E CA -0.050 56.387 56.400 0.061 0.000 1.054 518 E CB 0.513 30.262 29.700 0.083 0.000 1.077 518 E HN 0.582 nan 8.360 nan 0.000 0.509 519 C N 0.356 119.658 119.300 0.002 0.000 2.880 519 C HA 0.726 5.187 4.460 0.002 0.000 0.320 519 C C -1.543 173.371 174.990 -0.126 0.000 1.176 519 C CA -0.705 58.230 59.018 -0.138 0.000 1.390 519 C CB 0.513 28.177 27.740 -0.127 0.000 1.846 519 C HN 0.307 nan 8.230 nan 0.000 0.478 520 M N 4.718 124.218 119.600 -0.167 0.000 2.395 520 M HA 0.595 5.076 4.480 0.002 0.000 0.307 520 M C -1.200 175.140 176.300 0.066 0.000 1.091 520 M CA -0.578 54.728 55.300 0.011 0.000 0.919 520 M CB 2.202 34.885 32.600 0.138 0.000 1.662 520 M HN 0.404 nan 8.290 nan 0.000 0.440 521 V N 1.615 121.556 119.914 0.045 0.000 2.443 521 V HA 0.668 4.789 4.120 0.002 0.000 0.293 521 V C -0.364 175.702 176.094 -0.047 0.000 1.021 521 V CA -0.348 61.954 62.300 0.004 0.000 0.848 521 V CB 1.847 33.656 31.823 -0.024 0.000 0.998 521 V HN 0.958 nan 8.190 nan 0.000 0.424 522 T N 2.226 116.703 114.554 -0.129 0.000 2.812 522 T HA 0.447 4.798 4.350 0.002 0.000 0.294 522 T C -1.131 173.450 174.700 -0.199 0.000 1.159 522 T CA -0.523 61.442 62.100 -0.226 0.000 1.008 522 T CB 1.912 70.510 68.868 -0.451 0.000 1.289 522 T HN 0.597 nan 8.240 nan 0.000 0.514 523 D N 1.339 121.633 120.400 -0.178 0.000 2.368 523 D HA 0.310 4.951 4.640 0.002 0.000 0.240 523 D C 0.193 176.405 176.300 -0.147 0.000 1.169 523 D CA 0.073 53.996 54.000 -0.130 0.000 0.906 523 D CB 0.370 41.110 40.800 -0.100 0.000 1.187 523 D HN 0.372 nan 8.370 nan 0.000 0.435 524 L N 2.552 123.722 121.223 -0.089 0.000 2.439 524 L HA 0.231 4.572 4.340 0.002 0.000 0.269 524 L C -1.399 175.432 176.870 -0.065 0.000 1.179 524 L CA -1.459 53.341 54.840 -0.067 0.000 0.828 524 L CB 0.285 42.325 42.059 -0.031 0.000 1.106 524 L HN 0.339 nan 8.230 nan 0.000 0.467 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 525 P CB 0.000 31.691 31.700 -0.016 0.000 0.726