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 1aon_1_F DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV 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 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 A N 1.335 124.151 122.820 -0.007 0.000 2.540 3 A HA 0.524 4.845 4.320 0.000 0.000 0.239 3 A C 0.343 177.923 177.584 -0.006 0.000 1.061 3 A CA 0.368 52.405 52.037 -0.000 0.000 0.758 3 A CB -0.109 18.894 19.000 0.005 0.000 0.991 3 A HN 0.632 nan 8.150 nan 0.000 0.502 4 K N 0.882 121.284 120.400 0.003 0.000 2.267 4 K HA 0.508 4.828 4.320 0.000 0.000 0.236 4 K C -1.079 175.539 176.600 0.029 0.000 1.030 4 K CA -0.618 55.669 56.287 -0.001 0.000 0.930 4 K CB 1.006 33.506 32.500 0.000 0.000 1.182 4 K HN 0.690 nan 8.250 nan 0.000 0.474 5 D N 1.025 121.452 120.400 0.046 0.000 2.358 5 D HA 0.200 4.840 4.640 0.000 0.000 0.253 5 D C -1.116 175.353 176.300 0.282 0.000 1.288 5 D CA -0.556 53.533 54.000 0.149 0.000 0.950 5 D CB 0.711 41.600 40.800 0.148 0.000 1.197 5 D HN 0.268 nan 8.370 nan 0.000 0.550 6 V N 0.979 120.996 119.914 0.171 0.000 2.567 6 V HA 0.691 4.811 4.120 0.000 0.000 0.289 6 V C -0.241 175.840 176.094 -0.022 0.000 1.049 6 V CA -0.378 61.953 62.300 0.051 0.000 0.969 6 V CB 1.462 33.217 31.823 -0.113 0.000 0.995 6 V HN 0.332 nan 8.190 nan 0.000 0.471 7 K N 3.526 123.775 120.400 -0.250 0.000 2.468 7 K HA 0.677 4.997 4.320 0.000 0.000 0.252 7 K C -1.679 174.715 176.600 -0.343 0.000 0.932 7 K CA -0.356 55.754 56.287 -0.296 0.000 0.794 7 K CB 2.199 34.276 32.500 -0.706 0.000 1.241 7 K HN 0.660 nan 8.250 nan 0.000 0.428 8 F N 0.241 120.124 119.950 -0.112 0.000 2.557 8 F HA 0.503 5.030 4.527 0.000 0.000 0.336 8 F C 1.453 177.206 175.800 -0.079 0.000 1.058 8 F CA -0.113 57.844 58.000 -0.072 0.000 0.988 8 F CB 0.788 39.762 39.000 -0.043 0.000 1.275 8 F HN 0.796 nan 8.300 nan 0.000 0.488 9 G N 1.347 110.246 108.800 0.165 0.000 2.582 9 G HA2 -0.508 3.452 3.960 0.000 0.000 0.369 9 G HA3 -0.508 3.452 3.960 0.000 0.000 0.369 9 G C 1.060 175.969 174.900 0.016 0.000 1.370 9 G CA 1.141 46.283 45.100 0.069 0.000 0.955 9 G HN 0.939 nan 8.290 nan 0.000 0.525 10 N N 0.342 119.047 118.700 0.007 0.000 2.064 10 N HA -0.191 4.549 4.740 0.000 0.000 0.200 10 N C 1.755 177.247 175.510 -0.031 0.000 1.028 10 N CA 2.874 55.918 53.050 -0.010 0.000 0.880 10 N CB -0.392 38.090 38.487 -0.008 0.000 1.062 10 N HN 0.581 nan 8.380 nan 0.000 0.454 11 D N -0.064 120.313 120.400 -0.039 0.000 2.156 11 D HA -0.222 4.418 4.640 0.000 0.000 0.190 11 D C 1.939 178.159 176.300 -0.133 0.000 0.998 11 D CA 1.992 55.945 54.000 -0.079 0.000 0.842 11 D CB -1.103 39.643 40.800 -0.089 0.000 0.974 11 D HN 0.481 nan 8.370 nan 0.000 0.447 12 A N 1.034 123.748 122.820 -0.177 0.000 1.884 12 A HA -0.302 4.018 4.320 0.000 0.000 0.219 12 A C 2.189 179.702 177.584 -0.117 0.000 1.197 12 A CA 2.291 54.181 52.037 -0.244 0.000 0.637 12 A CB -0.674 18.200 19.000 -0.210 0.000 0.827 12 A HN 0.174 nan 8.150 nan 0.000 0.450 13 R N -0.909 119.554 120.500 -0.062 0.000 2.097 13 R HA -0.148 4.192 4.340 0.000 0.000 0.236 13 R C 2.121 178.409 176.300 -0.021 0.000 1.135 13 R CA 1.764 57.847 56.100 -0.028 0.000 0.934 13 R CB -1.011 29.280 30.300 -0.014 0.000 0.846 13 R HN 0.404 nan 8.270 nan 0.000 0.431 14 V N 1.990 121.888 119.914 -0.027 0.000 2.233 14 V HA -0.358 3.762 4.120 0.000 0.000 0.252 14 V C 2.439 178.529 176.094 -0.008 0.000 1.063 14 V CA 1.903 64.193 62.300 -0.017 0.000 1.032 14 V CB -0.535 31.275 31.823 -0.022 0.000 0.645 14 V HN 0.318 nan 8.190 nan 0.000 0.446 15 K N -0.646 119.742 120.400 -0.021 0.000 2.015 15 K HA -0.258 4.063 4.320 0.000 0.000 0.216 15 K C 2.174 178.801 176.600 0.045 0.000 1.052 15 K CA 2.291 58.589 56.287 0.018 0.000 0.937 15 K CB -0.763 31.742 32.500 0.008 0.000 0.719 15 K HN 0.491 nan 8.250 nan 0.000 0.446 16 M N 0.674 120.297 119.600 0.038 0.000 2.143 16 M HA -0.233 4.247 4.480 0.000 0.000 0.258 16 M C 2.095 178.414 176.300 0.032 0.000 1.071 16 M CA 1.434 56.763 55.300 0.047 0.000 1.088 16 M CB -0.094 32.526 32.600 0.033 0.000 1.360 16 M HN 0.109 nan 8.290 nan 0.000 0.404 17 L N 0.513 121.748 121.223 0.019 0.000 2.044 17 L HA -0.141 4.199 4.340 0.000 0.000 0.205 17 L C 2.288 179.168 176.870 0.017 0.000 1.075 17 L CA 1.817 56.666 54.840 0.015 0.000 0.747 17 L CB -0.751 41.313 42.059 0.008 0.000 0.903 17 L HN 0.249 nan 8.230 nan 0.000 0.435 18 R N -0.299 120.212 120.500 0.018 0.000 2.096 18 R HA -0.158 4.182 4.340 0.000 0.000 0.240 18 R C 2.205 178.518 176.300 0.022 0.000 1.139 18 R CA 1.343 57.454 56.100 0.019 0.000 0.952 18 R CB -1.351 28.962 30.300 0.023 0.000 0.854 18 R HN 0.582 nan 8.270 nan 0.000 0.436 19 G N 1.134 109.952 108.800 0.030 0.000 2.514 19 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 19 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 19 G C 1.548 176.460 174.900 0.020 0.000 1.198 19 G CA 1.223 46.340 45.100 0.029 0.000 0.780 19 G HN 0.149 nan 8.290 nan 0.000 0.565 20 V N 1.574 121.500 119.914 0.019 0.000 2.250 20 V HA -0.341 3.779 4.120 0.000 0.000 0.250 20 V C 2.536 178.636 176.094 0.011 0.000 1.060 20 V CA 2.398 64.707 62.300 0.014 0.000 1.030 20 V CB -1.022 30.809 31.823 0.014 0.000 0.643 20 V HN 0.504 nan 8.190 nan 0.000 0.445 21 N N -0.060 118.646 118.700 0.011 0.000 2.037 21 N HA -0.216 4.524 4.740 0.000 0.000 0.196 21 N C 1.764 177.278 175.510 0.006 0.000 1.034 21 N CA 1.775 54.829 53.050 0.008 0.000 0.861 21 N CB -0.383 38.108 38.487 0.008 0.000 1.039 21 N HN 0.340 nan 8.380 nan 0.000 0.427 22 V N 2.159 122.077 119.914 0.008 0.000 2.231 22 V HA -0.266 3.854 4.120 0.000 0.000 0.250 22 V C 2.320 178.416 176.094 0.003 0.000 1.058 22 V CA 1.581 63.885 62.300 0.005 0.000 1.022 22 V CB -0.842 30.986 31.823 0.007 0.000 0.640 22 V HN 0.399 nan 8.190 nan 0.000 0.445 23 L N 0.517 121.743 121.223 0.004 0.000 1.955 23 L HA -0.198 4.142 4.340 0.000 0.000 0.213 23 L C 2.598 179.469 176.870 0.002 0.000 1.072 23 L CA 2.955 57.797 54.840 0.002 0.000 0.755 23 L CB -1.700 40.361 42.059 0.003 0.000 0.888 23 L HN 0.357 nan 8.230 nan 0.000 0.432 24 A N 0.215 123.037 122.820 0.004 0.000 1.863 24 A HA -0.327 3.994 4.320 0.000 0.000 0.218 24 A C 1.897 179.481 177.584 0.001 0.000 1.233 24 A CA 2.428 54.467 52.037 0.003 0.000 0.655 24 A CB -1.260 17.743 19.000 0.005 0.000 0.839 24 A HN 0.601 nan 8.150 nan 0.000 0.454 25 D N -0.139 120.261 120.400 0.001 0.000 2.170 25 D HA -0.138 4.502 4.640 0.000 0.000 0.193 25 D C 1.945 178.244 176.300 -0.002 0.000 1.004 25 D CA 1.817 55.816 54.000 -0.001 0.000 0.860 25 D CB -0.500 40.300 40.800 -0.000 0.000 0.931 25 D HN 0.516 nan 8.370 nan 0.000 0.448 26 A N -0.161 122.657 122.820 -0.003 0.000 2.209 26 A HA 0.046 4.366 4.320 0.000 0.000 0.212 26 A C 2.129 179.710 177.584 -0.005 0.000 1.158 26 A CA 0.541 52.575 52.037 -0.005 0.000 0.742 26 A CB 0.133 19.129 19.000 -0.005 0.000 0.790 26 A HN 0.181 nan 8.150 nan 0.000 0.472 27 V N -0.826 119.085 119.914 -0.004 0.000 3.379 27 V HA -0.056 4.064 4.120 0.000 0.000 0.249 27 V C 2.016 178.108 176.094 -0.003 0.000 1.184 27 V CA 0.987 63.285 62.300 -0.004 0.000 1.106 27 V CB -0.195 31.627 31.823 -0.002 0.000 0.826 27 V HN 0.445 nan 8.190 nan 0.000 0.465 28 K N 1.439 121.838 120.400 -0.002 0.000 2.001 28 K HA -0.209 4.111 4.320 0.000 0.000 0.214 28 K C 2.167 178.765 176.600 -0.004 0.000 1.050 28 K CA 2.060 58.346 56.287 -0.002 0.000 0.934 28 K CB -0.965 31.534 32.500 -0.002 0.000 0.718 28 K HN 0.477 nan 8.250 nan 0.000 0.443 29 V N 0.584 120.495 119.914 -0.005 0.000 2.467 29 V HA -0.277 3.843 4.120 0.000 0.000 0.266 29 V C 1.815 177.906 176.094 -0.006 0.000 1.124 29 V CA 2.379 64.676 62.300 -0.005 0.000 1.121 29 V CB -1.829 29.990 31.823 -0.006 0.000 0.695 29 V HN 0.533 nan 8.190 nan 0.000 0.466 30 T N -2.381 112.170 114.554 -0.006 0.000 3.260 30 T HA 0.576 4.926 4.350 0.000 0.000 0.254 30 T C -0.260 174.437 174.700 -0.005 0.000 0.951 30 T CA -0.333 61.764 62.100 -0.006 0.000 0.918 30 T CB 0.065 68.929 68.868 -0.008 0.000 1.098 30 T HN 0.419 nan 8.240 nan 0.000 0.563 31 L N 1.751 122.972 121.223 -0.004 0.000 2.317 31 L HA 0.793 5.133 4.340 0.000 0.000 0.281 31 L C 0.558 177.426 176.870 -0.002 0.000 1.024 31 L CA 1.065 55.903 54.840 -0.003 0.000 0.810 31 L CB 0.707 42.765 42.059 -0.002 0.000 1.240 31 L HN 0.672 nan 8.230 nan 0.000 0.427 32 G N 4.645 113.444 108.800 -0.002 0.000 2.796 32 G HA2 -0.168 3.792 3.960 0.000 0.000 0.571 32 G HA3 -0.168 3.792 3.960 0.000 0.000 0.571 32 G C -2.212 172.685 174.900 -0.005 0.000 1.370 32 G CA -0.243 44.855 45.100 -0.002 0.000 0.856 32 G HN 0.609 nan 8.290 nan 0.000 0.538 33 P HA -0.064 nan 4.420 nan 0.000 0.216 33 P C 1.090 178.386 177.300 -0.008 0.000 1.153 33 P CA 1.631 64.724 63.100 -0.011 0.000 0.848 33 P CB 0.040 31.729 31.700 -0.018 0.000 0.787 34 K N 0.421 120.819 120.400 -0.004 0.000 2.551 34 K HA 0.195 4.515 4.320 0.000 0.000 0.204 34 K C 1.137 177.735 176.600 -0.002 0.000 1.033 34 K CA -0.313 55.973 56.287 -0.002 0.000 1.187 34 K CB -0.207 32.296 32.500 0.005 0.000 0.900 34 K HN 0.121 nan 8.250 nan 0.000 0.499 35 G N 1.010 109.808 108.800 -0.004 0.000 2.527 35 G HA2 0.142 4.102 3.960 0.000 0.000 0.248 35 G HA3 0.142 4.102 3.960 0.000 0.000 0.248 35 G C -0.172 174.724 174.900 -0.005 0.000 1.231 35 G CA -0.401 44.696 45.100 -0.004 0.000 0.838 35 G HN 0.212 nan 8.290 nan 0.000 0.570 36 R N 0.206 120.702 120.500 -0.006 0.000 2.893 36 R HA 0.368 4.708 4.340 0.000 0.000 0.245 36 R C -0.391 175.904 176.300 -0.008 0.000 1.192 36 R CA -0.982 55.114 56.100 -0.007 0.000 1.077 36 R CB 1.054 31.350 30.300 -0.007 0.000 1.253 36 R HN 0.482 nan 8.270 nan 0.000 0.505 37 N N -0.313 118.382 118.700 -0.009 0.000 2.459 37 N HA 0.452 5.192 4.740 0.000 0.000 0.288 37 N C -1.030 174.473 175.510 -0.012 0.000 1.186 37 N CA -0.428 52.616 53.050 -0.011 0.000 0.917 37 N CB 1.949 40.429 38.487 -0.011 0.000 1.219 37 N HN 0.106 nan 8.380 nan 0.000 0.525 38 V N 0.546 120.451 119.914 -0.014 0.000 2.823 38 V HA 0.493 4.613 4.120 0.000 0.000 0.312 38 V C -0.303 175.778 176.094 -0.021 0.000 1.072 38 V CA -0.827 61.463 62.300 -0.017 0.000 0.937 38 V CB 2.283 34.097 31.823 -0.016 0.000 1.013 38 V HN 0.291 nan 8.190 nan 0.000 0.430 39 V N 4.499 124.397 119.914 -0.026 0.000 2.448 39 V HA 0.493 4.613 4.120 0.000 0.000 0.295 39 V C -0.435 175.632 176.094 -0.044 0.000 1.025 39 V CA -0.488 61.791 62.300 -0.035 0.000 0.859 39 V CB 1.645 33.446 31.823 -0.036 0.000 0.988 39 V HN 0.626 nan 8.190 nan 0.000 0.431 40 L N 3.644 124.834 121.223 -0.054 0.000 2.265 40 L HA 0.488 4.828 4.340 0.000 0.000 0.289 40 L C 0.089 176.887 176.870 -0.119 0.000 1.033 40 L CA -0.458 54.339 54.840 -0.071 0.000 0.814 40 L CB 1.338 43.363 42.059 -0.055 0.000 1.203 40 L HN 0.607 nan 8.230 nan 0.000 0.423 41 D N 3.620 123.941 120.400 -0.132 0.000 2.361 41 D HA 0.224 4.864 4.640 0.000 0.000 0.239 41 D C -0.658 175.436 176.300 -0.343 0.000 1.200 41 D CA 0.392 54.282 54.000 -0.182 0.000 0.915 41 D CB 0.771 41.489 40.800 -0.137 0.000 1.170 41 D HN 0.386 nan 8.370 nan 0.000 0.444 42 K N 0.535 120.659 120.400 -0.460 0.000 2.589 42 K HA 0.154 4.474 4.320 0.000 0.000 0.253 42 K C 0.352 176.568 176.600 -0.640 0.000 0.974 42 K CA -0.439 55.245 56.287 -1.005 0.000 0.835 42 K CB 1.699 33.504 32.500 -1.158 0.000 1.272 42 K HN 0.417 nan 8.250 nan 0.000 0.444 43 S N 2.411 117.824 115.700 -0.478 0.000 2.402 43 S HA -0.129 4.342 4.470 0.000 0.000 0.229 43 S C 1.626 176.320 174.600 0.157 0.000 1.021 43 S CA 0.746 58.938 58.200 -0.014 0.000 0.974 43 S CB -0.486 62.812 63.200 0.165 0.000 0.800 43 S HN 0.465 nan 8.310 nan 0.000 0.484 44 F N 3.031 122.977 119.950 -0.008 0.000 2.066 44 F HA 0.165 4.692 4.527 0.000 0.000 0.302 44 F C 2.260 178.056 175.800 -0.007 0.000 1.254 44 F CA 0.452 58.448 58.000 -0.008 0.000 1.219 44 F CB -1.746 37.248 39.000 -0.009 0.000 0.936 44 F HN 0.452 nan 8.300 nan 0.000 0.542 45 G N -1.438 107.466 108.800 0.173 0.000 3.407 45 G HA2 0.582 4.542 3.960 0.000 0.000 0.187 45 G HA3 0.582 4.542 3.960 0.000 0.000 0.187 45 G C -0.704 174.187 174.900 -0.015 0.000 1.262 45 G CA 0.022 45.160 45.100 0.064 0.000 0.808 45 G HN 0.591 nan 8.290 nan 0.000 0.687 46 A N 0.346 123.156 122.820 -0.016 0.000 2.304 46 A HA 0.709 5.029 4.320 0.000 0.000 0.271 46 A C -2.211 175.327 177.584 -0.077 0.000 1.091 46 A CA -0.791 51.221 52.037 -0.041 0.000 0.812 46 A CB -0.023 18.964 19.000 -0.021 0.000 1.056 46 A HN 0.356 nan 8.150 nan 0.000 0.489 47 P HA 0.254 nan 4.420 nan 0.000 0.271 47 P C -0.251 177.006 177.300 -0.072 0.000 1.233 47 P CA 0.101 63.137 63.100 -0.106 0.000 0.789 47 P CB 0.476 32.124 31.700 -0.085 0.000 0.951 48 T N 1.613 116.123 114.554 -0.073 0.000 2.859 48 T HA 0.565 4.915 4.350 0.000 0.000 0.281 48 T C -0.035 174.644 174.700 -0.035 0.000 1.005 48 T CA -0.300 61.775 62.100 -0.042 0.000 1.025 48 T CB 0.159 69.007 68.868 -0.033 0.000 0.977 48 T HN 0.160 nan 8.240 nan 0.000 0.458 49 I N 2.703 123.259 120.570 -0.023 0.000 2.390 49 I HA 0.450 4.620 4.170 0.000 0.000 0.283 49 I C 0.262 176.371 176.117 -0.014 0.000 1.016 49 I CA -0.504 60.785 61.300 -0.019 0.000 1.151 49 I CB 1.659 39.649 38.000 -0.017 0.000 1.293 49 I HN 0.482 nan 8.210 nan 0.000 0.458 50 T N 3.936 118.481 114.554 -0.015 0.000 2.865 50 T HA 0.389 4.740 4.350 0.000 0.000 0.294 50 T C -0.069 174.624 174.700 -0.012 0.000 1.119 50 T CA -0.495 61.598 62.100 -0.012 0.000 1.007 50 T CB 2.156 71.017 68.868 -0.011 0.000 1.225 50 T HN 0.707 nan 8.240 nan 0.000 0.515 51 K N 0.941 121.334 120.400 -0.011 0.000 2.501 51 K HA 0.211 4.531 4.320 0.000 0.000 0.204 51 K C -0.507 176.086 176.600 -0.012 0.000 1.067 51 K CA -0.257 56.023 56.287 -0.011 0.000 1.060 51 K CB 0.422 32.916 32.500 -0.010 0.000 0.873 51 K HN 0.464 nan 8.250 nan 0.000 0.540 52 D N 0.318 120.709 120.400 -0.015 0.000 2.393 52 D HA 0.122 4.762 4.640 0.000 0.000 0.232 52 D C 1.157 177.448 176.300 -0.017 0.000 1.192 52 D CA 0.077 54.066 54.000 -0.019 0.000 0.882 52 D CB 1.204 41.990 40.800 -0.023 0.000 1.038 52 D HN 0.324 nan 8.370 nan 0.000 0.499 53 G N 2.974 111.766 108.800 -0.015 0.000 2.599 53 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 53 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 53 G C 1.556 176.449 174.900 -0.012 0.000 1.193 53 G CA 1.014 46.108 45.100 -0.011 0.000 0.778 53 G HN 0.494 nan 8.290 nan 0.000 0.589 54 V N 0.646 120.550 119.914 -0.017 0.000 2.332 54 V HA -0.187 3.933 4.120 0.000 0.000 0.248 54 V C 2.991 179.075 176.094 -0.016 0.000 1.055 54 V CA 2.961 65.250 62.300 -0.019 0.000 1.038 54 V CB -0.555 31.251 31.823 -0.028 0.000 0.651 54 V HN 0.380 nan 8.190 nan 0.000 0.450 55 S N -0.454 115.236 115.700 -0.016 0.000 2.374 55 S HA -0.198 4.272 4.470 0.000 0.000 0.227 55 S C 1.816 176.412 174.600 -0.006 0.000 1.037 55 S CA 1.742 59.937 58.200 -0.010 0.000 1.024 55 S CB -0.345 62.849 63.200 -0.010 0.000 0.861 55 S HN 0.511 nan 8.310 nan 0.000 0.456 56 V N 1.973 121.881 119.914 -0.009 0.000 2.229 56 V HA -0.208 3.912 4.120 0.000 0.000 0.243 56 V C 2.623 178.713 176.094 -0.006 0.000 1.042 56 V CA 1.621 63.916 62.300 -0.008 0.000 1.000 56 V CB -1.451 30.366 31.823 -0.009 0.000 0.637 56 V HN 0.540 nan 8.190 nan 0.000 0.446 57 A N 0.478 123.294 122.820 -0.007 0.000 1.887 57 A HA -0.421 3.899 4.320 0.000 0.000 0.225 57 A C 2.225 179.806 177.584 -0.005 0.000 1.464 57 A CA 3.193 55.226 52.037 -0.007 0.000 0.717 57 A CB -0.994 18.000 19.000 -0.009 0.000 0.848 57 A HN 0.575 nan 8.150 nan 0.000 0.477 58 R N -0.875 119.622 120.500 -0.006 0.000 2.165 58 R HA -0.199 4.141 4.340 0.000 0.000 0.254 58 R C 1.857 178.161 176.300 0.006 0.000 1.153 58 R CA 1.610 57.709 56.100 -0.001 0.000 0.971 58 R CB -0.514 29.787 30.300 0.002 0.000 0.878 58 R HN 0.586 nan 8.270 nan 0.000 0.449 59 E N 0.385 120.589 120.200 0.007 0.000 2.409 59 E HA -0.052 4.298 4.350 0.000 0.000 0.198 59 E C 0.357 176.958 176.600 0.002 0.000 1.024 59 E CA 0.484 56.889 56.400 0.008 0.000 0.861 59 E CB 0.048 29.748 29.700 0.000 0.000 0.788 59 E HN 0.248 nan 8.360 nan 0.000 0.521 60 I N 1.744 122.313 120.570 -0.001 0.000 2.337 60 I HA 0.187 4.357 4.170 0.000 0.000 0.291 60 I C 0.381 176.496 176.117 -0.002 0.000 1.046 60 I CA -0.129 61.169 61.300 -0.003 0.000 1.324 60 I CB 0.363 38.361 38.000 -0.003 0.000 1.409 60 I HN -0.098 nan 8.210 nan 0.000 0.494 61 E N 5.804 126.002 120.200 -0.003 0.000 2.275 61 E HA 0.535 4.885 4.350 0.000 0.000 0.270 61 E C -1.742 174.854 176.600 -0.006 0.000 0.882 61 E CA -0.709 55.688 56.400 -0.005 0.000 0.758 61 E CB 2.085 31.782 29.700 -0.005 0.000 1.195 61 E HN 0.245 nan 8.360 nan 0.000 0.419 62 L N 3.082 124.301 121.223 -0.007 0.000 2.334 62 L HA 0.308 4.648 4.340 0.000 0.000 0.272 62 L C 1.351 178.215 176.870 -0.010 0.000 1.020 62 L CA 0.080 54.918 54.840 -0.004 0.000 0.812 62 L CB 1.356 43.418 42.059 0.005 0.000 1.264 62 L HN 0.771 nan 8.230 nan 0.000 0.439 63 E N 0.213 120.409 120.200 -0.005 0.000 2.072 63 E HA -0.152 4.198 4.350 0.000 0.000 0.190 63 E C -0.231 176.361 176.600 -0.013 0.000 0.982 63 E CA 0.487 56.881 56.400 -0.010 0.000 0.803 63 E CB 0.265 29.963 29.700 -0.003 0.000 0.755 63 E HN 0.762 nan 8.360 nan 0.000 0.453 64 D N 0.564 120.968 120.400 0.005 0.000 2.382 64 D HA -0.052 4.588 4.640 0.000 0.000 0.259 64 D C 0.965 177.253 176.300 -0.021 0.000 1.224 64 D CA -0.021 53.991 54.000 0.021 0.000 0.894 64 D CB 0.712 41.555 40.800 0.071 0.000 1.127 64 D HN -0.104 nan 8.370 nan 0.000 0.487 65 K N 3.307 123.637 120.400 -0.116 0.000 2.074 65 K HA -0.184 4.137 4.320 0.000 0.000 0.209 65 K C 1.608 178.054 176.600 -0.255 0.000 1.048 65 K CA 1.368 57.501 56.287 -0.256 0.000 0.926 65 K CB -0.372 31.851 32.500 -0.462 0.000 0.713 65 K HN 0.535 nan 8.250 nan 0.000 0.444 66 F N 1.324 121.266 119.950 -0.013 0.000 2.098 66 F HA -0.048 4.479 4.527 0.000 0.000 0.294 66 F C 2.452 178.245 175.800 -0.012 0.000 1.107 66 F CA 0.970 58.961 58.000 -0.015 0.000 1.234 66 F CB -0.669 38.323 39.000 -0.014 0.000 1.002 66 F HN 0.101 nan 8.300 nan 0.000 0.472 67 E N 0.137 120.451 120.200 0.190 0.000 2.130 67 E HA -0.295 4.055 4.350 0.000 0.000 0.196 67 E C 1.893 178.528 176.600 0.059 0.000 0.998 67 E CA 1.493 57.953 56.400 0.101 0.000 0.806 67 E CB -0.338 29.406 29.700 0.073 0.000 0.738 67 E HN 0.330 nan 8.360 nan 0.000 0.459 68 N N 0.480 119.200 118.700 0.033 0.000 2.058 68 N HA -0.181 4.559 4.740 0.000 0.000 0.191 68 N C 1.770 177.283 175.510 0.006 0.000 1.037 68 N CA 1.570 54.623 53.050 0.004 0.000 0.848 68 N CB -0.049 38.423 38.487 -0.026 0.000 1.021 68 N HN 0.056 nan 8.380 nan 0.000 0.422 69 M N -0.362 119.241 119.600 0.006 0.000 2.088 69 M HA -0.148 4.332 4.480 0.000 0.000 0.256 69 M C 2.273 178.589 176.300 0.027 0.000 1.071 69 M CA 2.029 57.337 55.300 0.012 0.000 1.097 69 M CB -1.050 31.569 32.600 0.032 0.000 1.315 69 M HN 0.401 nan 8.290 nan 0.000 0.406 70 G N -0.209 108.619 108.800 0.048 0.000 2.469 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 70 G C 1.603 176.515 174.900 0.021 0.000 1.150 70 G CA 1.299 46.421 45.100 0.036 0.000 0.763 70 G HN 0.587 nan 8.290 nan 0.000 0.561 71 A N -0.220 122.611 122.820 0.019 0.000 1.877 71 A HA -0.059 4.261 4.320 0.000 0.000 0.216 71 A C 2.358 179.944 177.584 0.003 0.000 1.186 71 A CA 1.892 53.935 52.037 0.010 0.000 0.620 71 A CB -0.395 18.610 19.000 0.008 0.000 0.822 71 A HN 0.310 nan 8.150 nan 0.000 0.443 72 Q N -0.770 119.030 119.800 0.000 0.000 2.291 72 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 72 Q C 2.015 178.011 176.000 -0.007 0.000 0.976 72 Q CA 1.291 57.090 55.803 -0.007 0.000 0.875 72 Q CB -0.359 28.372 28.738 -0.012 0.000 0.927 72 Q HN 0.790 nan 8.270 nan 0.000 0.450 73 M N -0.579 119.020 119.600 -0.001 0.000 2.131 73 M HA -0.117 4.363 4.480 0.000 0.000 0.253 73 M C 2.308 178.608 176.300 -0.001 0.000 1.107 73 M CA 1.133 56.433 55.300 -0.001 0.000 1.147 73 M CB -0.669 31.935 32.600 0.006 0.000 1.279 73 M HN 0.036 nan 8.290 nan 0.000 0.432 74 V N -0.034 119.882 119.914 0.005 0.000 2.311 74 V HA -0.364 3.756 4.120 0.000 0.000 0.256 74 V C 2.182 178.275 176.094 -0.000 0.000 1.077 74 V CA 2.479 64.783 62.300 0.006 0.000 1.067 74 V CB -1.548 30.280 31.823 0.009 0.000 0.659 74 V HN 0.553 nan 8.190 nan 0.000 0.451 75 K N 0.609 121.007 120.400 -0.005 0.000 2.189 75 K HA -0.338 3.982 4.320 0.000 0.000 0.207 75 K C 2.287 178.873 176.600 -0.022 0.000 1.046 75 K CA 2.355 58.635 56.287 -0.011 0.000 0.928 75 K CB -0.278 32.215 32.500 -0.012 0.000 0.720 75 K HN 0.764 nan 8.250 nan 0.000 0.458 76 E N 0.237 120.421 120.200 -0.028 0.000 2.204 76 E HA -0.137 4.213 4.350 0.000 0.000 0.194 76 E C 1.872 178.432 176.600 -0.067 0.000 0.989 76 E CA 0.908 57.277 56.400 -0.051 0.000 0.824 76 E CB 0.100 29.769 29.700 -0.052 0.000 0.756 76 E HN 0.328 nan 8.360 nan 0.000 0.477 77 V N 0.011 119.908 119.914 -0.028 0.000 2.270 77 V HA -0.125 3.995 4.120 0.000 0.000 0.245 77 V C 2.263 178.356 176.094 -0.002 0.000 1.043 77 V CA 1.944 64.243 62.300 -0.001 0.000 1.014 77 V CB -0.651 31.202 31.823 0.050 0.000 0.645 77 V HN 0.291 nan 8.190 nan 0.000 0.447 78 A N -0.129 122.691 122.820 -0.000 0.000 1.986 78 A HA -0.231 4.089 4.320 0.000 0.000 0.220 78 A C 2.562 180.133 177.584 -0.021 0.000 1.171 78 A CA 2.699 54.735 52.037 -0.001 0.000 0.640 78 A CB -1.084 17.913 19.000 -0.004 0.000 0.811 78 A HN 0.766 nan 8.150 nan 0.000 0.451 79 S N -1.033 114.638 115.700 -0.047 0.000 2.325 79 S HA -0.123 4.347 4.470 0.000 0.000 0.214 79 S C 2.208 176.741 174.600 -0.112 0.000 1.031 79 S CA 1.415 59.574 58.200 -0.069 0.000 0.972 79 S CB -0.318 62.838 63.200 -0.073 0.000 0.908 79 S HN 0.387 nan 8.310 nan 0.000 0.453 80 K N 1.604 121.879 120.400 -0.208 0.000 2.089 80 K HA -0.057 4.263 4.320 0.000 0.000 0.210 80 K C 2.211 178.623 176.600 -0.314 0.000 1.048 80 K CA 1.609 57.645 56.287 -0.418 0.000 0.926 80 K CB -1.236 30.775 32.500 -0.815 0.000 0.714 80 K HN 0.438 nan 8.250 nan 0.000 0.448 81 A N 1.256 124.024 122.820 -0.088 0.000 1.958 81 A HA -0.246 4.074 4.320 0.000 0.000 0.221 81 A C 2.110 179.753 177.584 0.098 0.000 1.178 81 A CA 2.163 54.316 52.037 0.193 0.000 0.642 81 A CB -0.756 18.337 19.000 0.155 0.000 0.816 81 A HN 0.620 nan 8.150 nan 0.000 0.453 82 N N -0.889 117.817 118.700 0.010 0.000 2.171 82 N HA -0.149 4.591 4.740 0.000 0.000 0.184 82 N C 0.955 176.463 175.510 -0.002 0.000 1.021 82 N CA 1.128 54.170 53.050 -0.014 0.000 0.854 82 N CB -0.118 38.344 38.487 -0.042 0.000 0.994 82 N HN 0.441 nan 8.380 nan 0.000 0.426 83 D N 0.784 121.176 120.400 -0.013 0.000 2.178 83 D HA -0.106 4.534 4.640 0.000 0.000 0.202 83 D C 1.797 178.132 176.300 0.059 0.000 0.974 83 D CA 0.706 54.708 54.000 0.004 0.000 0.841 83 D CB -0.133 40.643 40.800 -0.039 0.000 0.953 83 D HN 0.369 nan 8.370 nan 0.000 0.478 84 A N 1.020 123.904 122.820 0.106 0.000 1.841 84 A HA 0.134 4.454 4.320 0.000 0.000 0.214 84 A C 1.921 179.589 177.584 0.139 0.000 1.195 84 A CA 2.172 54.323 52.037 0.189 0.000 0.611 84 A CB -0.120 19.128 19.000 0.413 0.000 0.835 84 A HN 0.252 nan 8.150 nan 0.000 0.443 85 A N -2.541 120.352 122.820 0.123 0.000 2.569 85 A HA 0.489 4.809 4.320 0.000 0.000 0.284 85 A C 1.237 178.871 177.584 0.083 0.000 0.948 85 A CA 0.869 52.974 52.037 0.114 0.000 1.007 85 A CB -0.703 18.351 19.000 0.090 0.000 1.232 85 A HN 1.972 nan 8.150 nan 0.000 0.530 86 G N 0.232 109.036 108.800 0.007 0.000 2.422 86 G HA2 -0.084 3.876 3.960 0.000 0.000 0.301 86 G HA3 -0.084 3.876 3.960 0.000 0.000 0.301 86 G C -0.176 174.621 174.900 -0.171 0.000 0.981 86 G CA 1.127 46.108 45.100 -0.199 0.000 0.994 86 G HN 0.905 nan 8.290 nan 0.000 0.514 87 D N -2.592 117.776 120.400 -0.053 0.000 2.912 87 D HA 0.499 5.139 4.640 0.000 0.000 0.263 87 D C 0.842 177.146 176.300 0.005 0.000 1.152 87 D CA 1.220 55.203 54.000 -0.028 0.000 0.728 87 D CB 0.161 40.954 40.800 -0.011 0.000 1.337 87 D HN 1.350 nan 8.370 nan 0.000 0.435 88 G N 0.562 109.365 108.800 0.005 0.000 2.175 88 G HA2 -0.339 3.621 3.960 0.000 0.000 0.244 88 G HA3 -0.339 3.621 3.960 0.000 0.000 0.244 88 G C 1.139 176.051 174.900 0.020 0.000 0.982 88 G CA 1.606 46.715 45.100 0.015 0.000 0.641 88 G HN 1.106 nan 8.290 nan 0.000 0.527 89 T N -0.994 113.569 114.554 0.014 0.000 2.565 89 T HA -0.253 4.097 4.350 0.000 0.000 0.265 89 T C 2.225 176.933 174.700 0.013 0.000 1.082 89 T CA 2.926 65.035 62.100 0.014 0.000 1.173 89 T CB -1.338 67.527 68.868 -0.005 0.000 0.864 89 T HN 0.545 nan 8.240 nan 0.000 0.425 90 T N 2.026 116.582 114.554 0.004 0.000 2.597 90 T HA -0.182 4.168 4.350 0.000 0.000 0.267 90 T C 2.300 177.005 174.700 0.008 0.000 1.053 90 T CA 2.263 64.365 62.100 0.003 0.000 1.165 90 T CB -1.370 67.498 68.868 -0.001 0.000 0.863 90 T HN 0.624 nan 8.240 nan 0.000 0.427 91 T N 2.268 116.827 114.554 0.009 0.000 2.635 91 T HA -0.165 4.185 4.350 0.000 0.000 0.267 91 T C 2.369 177.080 174.700 0.017 0.000 1.040 91 T CA 1.481 63.588 62.100 0.011 0.000 1.156 91 T CB -0.883 67.991 68.868 0.010 0.000 0.863 91 T HN 0.486 nan 8.240 nan 0.000 0.430 92 A N 1.603 124.439 122.820 0.027 0.000 1.869 92 A HA -0.246 4.074 4.320 0.000 0.000 0.218 92 A C 2.588 180.192 177.584 0.034 0.000 1.203 92 A CA 2.670 54.731 52.037 0.041 0.000 0.638 92 A CB -1.635 17.407 19.000 0.071 0.000 0.831 92 A HN 0.515 nan 8.150 nan 0.000 0.450 93 T N -0.161 114.410 114.554 0.027 0.000 2.624 93 T HA -0.201 4.149 4.350 0.000 0.000 0.268 93 T C 1.867 176.576 174.700 0.016 0.000 1.041 93 T CA 1.894 64.006 62.100 0.020 0.000 1.159 93 T CB -0.771 68.105 68.868 0.012 0.000 0.863 93 T HN 0.200 nan 8.240 nan 0.000 0.434 94 V N 1.640 121.562 119.914 0.013 0.000 2.278 94 V HA -0.224 3.896 4.120 0.000 0.000 0.251 94 V C 2.526 178.626 176.094 0.011 0.000 1.062 94 V CA 1.809 64.114 62.300 0.009 0.000 1.038 94 V CB -0.859 30.968 31.823 0.006 0.000 0.646 94 V HN 0.451 nan 8.190 nan 0.000 0.447 95 L N -0.189 121.042 121.223 0.013 0.000 2.012 95 L HA -0.199 4.141 4.340 0.000 0.000 0.210 95 L C 2.754 179.633 176.870 0.016 0.000 1.073 95 L CA 1.653 56.501 54.840 0.013 0.000 0.748 95 L CB -0.948 41.120 42.059 0.015 0.000 0.891 95 L HN 0.379 nan 8.230 nan 0.000 0.431 96 A N 0.165 122.997 122.820 0.021 0.000 1.834 96 A HA -0.351 3.970 4.320 0.000 0.000 0.216 96 A C 2.160 179.753 177.584 0.015 0.000 1.203 96 A CA 2.182 54.231 52.037 0.021 0.000 0.621 96 A CB -0.916 18.099 19.000 0.025 0.000 0.841 96 A HN 0.477 nan 8.150 nan 0.000 0.446 97 Q N 0.126 119.934 119.800 0.013 0.000 2.084 97 Q HA -0.277 4.063 4.340 0.000 0.000 0.215 97 Q C 1.928 177.934 176.000 0.009 0.000 1.020 97 Q CA 3.614 59.423 55.803 0.010 0.000 0.887 97 Q CB -1.046 27.697 28.738 0.008 0.000 0.975 97 Q HN 0.666 nan 8.270 nan 0.000 0.413 98 A N 0.309 123.134 122.820 0.008 0.000 1.849 98 A HA -0.202 4.118 4.320 0.000 0.000 0.217 98 A C 2.306 179.895 177.584 0.008 0.000 1.202 98 A CA 2.038 54.079 52.037 0.007 0.000 0.629 98 A CB -1.108 17.896 19.000 0.006 0.000 0.834 98 A HN 0.562 nan 8.150 nan 0.000 0.447 99 I N -0.214 120.362 120.570 0.010 0.000 2.087 99 I HA -0.346 3.824 4.170 0.000 0.000 0.240 99 I C 2.444 178.567 176.117 0.010 0.000 1.054 99 I CA 1.958 63.264 61.300 0.010 0.000 1.311 99 I CB -0.553 37.455 38.000 0.013 0.000 1.024 99 I HN 0.369 nan 8.210 nan 0.000 0.402 100 I N 0.308 120.885 120.570 0.011 0.000 2.118 100 I HA -0.347 3.823 4.170 0.000 0.000 0.241 100 I C 2.599 178.721 176.117 0.008 0.000 1.070 100 I CA 1.928 63.234 61.300 0.011 0.000 1.327 100 I CB -0.899 37.108 38.000 0.012 0.000 1.034 100 I HN 0.334 nan 8.210 nan 0.000 0.405 101 T N 0.455 115.013 114.554 0.007 0.000 2.544 101 T HA -0.234 4.116 4.350 0.000 0.000 0.264 101 T C 1.812 176.515 174.700 0.005 0.000 1.096 101 T CA 1.709 63.812 62.100 0.006 0.000 1.181 101 T CB -0.369 68.502 68.868 0.005 0.000 0.864 101 T HN 0.313 nan 8.240 nan 0.000 0.415 102 E N 0.762 120.965 120.200 0.005 0.000 2.049 102 E HA -0.129 4.221 4.350 0.000 0.000 0.198 102 E C 2.515 179.118 176.600 0.005 0.000 1.007 102 E CA 1.522 57.924 56.400 0.005 0.000 0.809 102 E CB -1.221 28.482 29.700 0.005 0.000 0.749 102 E HN 0.586 nan 8.360 nan 0.000 0.450 103 G N 1.830 110.633 108.800 0.006 0.000 2.586 103 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 103 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 103 G C 1.780 176.684 174.900 0.006 0.000 1.216 103 G CA 1.363 46.467 45.100 0.007 0.000 0.786 103 G HN 0.220 nan 8.290 nan 0.000 0.583 104 L N 0.329 121.556 121.223 0.006 0.000 2.013 104 L HA -0.177 4.163 4.340 0.000 0.000 0.212 104 L C 2.866 179.738 176.870 0.004 0.000 1.073 104 L CA 1.979 56.821 54.840 0.005 0.000 0.753 104 L CB -0.529 41.532 42.059 0.004 0.000 0.890 104 L HN 0.291 nan 8.230 nan 0.000 0.432 105 K N 0.270 120.672 120.400 0.003 0.000 2.089 105 K HA -0.248 4.072 4.320 0.000 0.000 0.210 105 K C 2.005 178.606 176.600 0.003 0.000 1.048 105 K CA 1.703 57.991 56.287 0.002 0.000 0.926 105 K CB -0.096 32.406 32.500 0.002 0.000 0.714 105 K HN 0.338 nan 8.250 nan 0.000 0.448 106 A N 0.139 122.962 122.820 0.004 0.000 2.067 106 A HA -0.019 4.301 4.320 0.000 0.000 0.217 106 A C 2.059 179.646 177.584 0.004 0.000 1.156 106 A CA 0.990 53.030 52.037 0.004 0.000 0.683 106 A CB -0.076 18.927 19.000 0.004 0.000 0.808 106 A HN 0.166 nan 8.150 nan 0.000 0.455 107 V N -0.303 119.613 119.914 0.005 0.000 2.407 107 V HA -0.142 3.978 4.120 0.000 0.000 0.245 107 V C 2.974 179.071 176.094 0.004 0.000 1.041 107 V CA 1.583 63.887 62.300 0.006 0.000 1.040 107 V CB -1.123 30.704 31.823 0.007 0.000 0.671 107 V HN 0.546 nan 8.190 nan 0.000 0.455 108 A N 0.371 123.192 122.820 0.003 0.000 1.972 108 A HA -0.084 4.236 4.320 0.000 0.000 0.219 108 A C 2.323 179.908 177.584 0.001 0.000 1.169 108 A CA 1.812 53.849 52.037 0.002 0.000 0.635 108 A CB -0.640 18.360 19.000 0.000 0.000 0.810 108 A HN 0.578 nan 8.150 nan 0.000 0.446 109 A N -1.695 121.126 122.820 0.002 0.000 2.172 109 A HA 0.344 4.664 4.320 0.000 0.000 0.216 109 A C 1.814 179.399 177.584 0.001 0.000 1.154 109 A CA 1.456 53.494 52.037 0.001 0.000 0.701 109 A CB -0.908 18.093 19.000 0.002 0.000 0.789 109 A HN 1.950 nan 8.150 nan 0.000 0.465 110 G N -2.100 106.701 108.800 0.002 0.000 2.131 110 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 110 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 110 G C -0.002 174.900 174.900 0.003 0.000 1.000 110 G CA 0.195 45.296 45.100 0.002 0.000 0.680 110 G HN 0.379 nan 8.290 nan 0.000 0.514 111 M N 0.053 119.656 119.600 0.004 0.000 2.444 111 M HA 0.377 4.857 4.480 0.000 0.000 0.319 111 M C 0.550 176.854 176.300 0.006 0.000 1.183 111 M CA -0.932 54.370 55.300 0.005 0.000 1.032 111 M CB 1.008 33.611 32.600 0.005 0.000 1.569 111 M HN 0.163 nan 8.290 nan 0.000 0.468 112 N N 1.925 120.629 118.700 0.007 0.000 2.431 112 N HA 0.130 4.870 4.740 0.000 0.000 0.265 112 N C -2.253 173.262 175.510 0.009 0.000 1.184 112 N CA -1.248 51.807 53.050 0.008 0.000 0.943 112 N CB 0.834 39.326 38.487 0.008 0.000 1.080 112 N HN 0.213 nan 8.380 nan 0.000 0.477 113 P HA -0.147 nan 4.420 nan 0.000 0.215 113 P C 1.288 178.594 177.300 0.011 0.000 1.153 113 P CA 0.981 64.088 63.100 0.010 0.000 0.853 113 P CB 0.094 31.801 31.700 0.012 0.000 0.788 114 M N -0.431 119.176 119.600 0.011 0.000 2.213 114 M HA -0.148 4.332 4.480 0.000 0.000 0.263 114 M C 1.214 177.520 176.300 0.010 0.000 1.062 114 M CA 1.794 57.101 55.300 0.011 0.000 1.105 114 M CB -1.043 31.563 32.600 0.011 0.000 1.385 114 M HN -0.192 nan 8.290 nan 0.000 0.417 115 D N -0.590 119.815 120.400 0.009 0.000 2.162 115 D HA -0.055 4.586 4.640 0.000 0.000 0.203 115 D C 2.096 178.401 176.300 0.008 0.000 0.967 115 D CA 1.085 55.089 54.000 0.008 0.000 0.840 115 D CB -0.227 40.578 40.800 0.007 0.000 0.972 115 D HN 0.371 nan 8.370 nan 0.000 0.482 116 L N 1.027 122.255 121.223 0.008 0.000 2.013 116 L HA -0.237 4.103 4.340 0.000 0.000 0.212 116 L C 2.581 179.456 176.870 0.009 0.000 1.073 116 L CA 1.358 56.203 54.840 0.008 0.000 0.753 116 L CB -0.480 41.584 42.059 0.008 0.000 0.890 116 L HN 0.015 nan 8.230 nan 0.000 0.432 117 K N 0.379 120.785 120.400 0.010 0.000 1.987 117 K HA -0.238 4.082 4.320 0.000 0.000 0.216 117 K C 2.292 178.898 176.600 0.010 0.000 1.051 117 K CA 1.758 58.052 56.287 0.011 0.000 0.942 117 K CB -0.093 32.414 32.500 0.012 0.000 0.722 117 K HN 0.168 nan 8.250 nan 0.000 0.444 118 R N -0.361 120.145 120.500 0.010 0.000 2.115 118 R HA -0.163 4.178 4.340 0.000 0.000 0.239 118 R C 2.559 178.864 176.300 0.007 0.000 1.133 118 R CA 1.627 57.732 56.100 0.009 0.000 0.935 118 R CB -1.133 29.172 30.300 0.008 0.000 0.853 118 R HN 0.502 nan 8.270 nan 0.000 0.433 119 G N 1.701 110.505 108.800 0.007 0.000 2.513 119 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 119 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 119 G C 1.514 176.418 174.900 0.006 0.000 1.160 119 G CA 1.235 46.339 45.100 0.006 0.000 0.767 119 G HN 0.225 nan 8.290 nan 0.000 0.571 120 I N 0.714 121.289 120.570 0.007 0.000 2.113 120 I HA -0.140 4.030 4.170 0.000 0.000 0.238 120 I C 2.469 178.590 176.117 0.007 0.000 1.070 120 I CA 1.382 62.687 61.300 0.007 0.000 1.332 120 I CB -0.373 37.632 38.000 0.009 0.000 1.044 120 I HN 0.086 nan 8.210 nan 0.000 0.402 121 D N 1.141 121.546 120.400 0.008 0.000 2.126 121 D HA -0.277 4.363 4.640 0.000 0.000 0.190 121 D C 2.029 178.332 176.300 0.004 0.000 1.001 121 D CA 1.697 55.702 54.000 0.007 0.000 0.841 121 D CB -0.293 40.512 40.800 0.009 0.000 0.949 121 D HN 0.336 nan 8.370 nan 0.000 0.446 122 K N 0.926 121.329 120.400 0.004 0.000 1.978 122 K HA -0.170 4.150 4.320 0.000 0.000 0.214 122 K C 2.203 178.804 176.600 0.001 0.000 1.049 122 K CA 1.623 57.912 56.287 0.003 0.000 0.939 122 K CB -0.239 32.264 32.500 0.004 0.000 0.721 122 K HN 0.015 nan 8.250 nan 0.000 0.441 123 A N 0.659 123.481 122.820 0.002 0.000 1.985 123 A HA -0.208 4.112 4.320 0.000 0.000 0.223 123 A C 2.257 179.840 177.584 -0.001 0.000 1.189 123 A CA 2.251 54.289 52.037 0.002 0.000 0.658 123 A CB -0.871 18.131 19.000 0.003 0.000 0.820 123 A HN 0.256 nan 8.150 nan 0.000 0.464 124 V N -0.851 119.061 119.914 -0.002 0.000 2.323 124 V HA -0.184 3.936 4.120 0.000 0.000 0.244 124 V C 2.699 178.787 176.094 -0.011 0.000 1.041 124 V CA 2.319 64.615 62.300 -0.007 0.000 1.025 124 V CB -1.250 30.568 31.823 -0.008 0.000 0.656 124 V HN 0.625 nan 8.190 nan 0.000 0.451 125 T N 0.756 115.305 114.554 -0.008 0.000 2.699 125 T HA -0.249 4.102 4.350 0.000 0.000 0.268 125 T C 2.031 176.726 174.700 -0.008 0.000 1.036 125 T CA 1.782 63.877 62.100 -0.009 0.000 1.147 125 T CB -0.470 68.395 68.868 -0.004 0.000 0.862 125 T HN 0.570 nan 8.240 nan 0.000 0.446 126 A N 1.629 124.446 122.820 -0.005 0.000 1.858 126 A HA 0.167 4.487 4.320 0.000 0.000 0.216 126 A C 2.722 180.303 177.584 -0.004 0.000 1.190 126 A CA 1.877 53.912 52.037 -0.003 0.000 0.617 126 A CB -1.302 17.697 19.000 -0.001 0.000 0.827 126 A HN 0.520 nan 8.150 nan 0.000 0.443 127 A N -0.615 122.201 122.820 -0.005 0.000 1.978 127 A HA -0.021 4.299 4.320 0.000 0.000 0.220 127 A C 2.207 179.784 177.584 -0.011 0.000 1.170 127 A CA 1.933 53.966 52.037 -0.006 0.000 0.636 127 A CB -0.880 18.116 19.000 -0.007 0.000 0.810 127 A HN 0.416 nan 8.150 nan 0.000 0.448 128 V N 0.072 119.977 119.914 -0.016 0.000 2.270 128 V HA -0.193 3.927 4.120 0.000 0.000 0.245 128 V C 2.530 178.615 176.094 -0.015 0.000 1.043 128 V CA 1.962 64.250 62.300 -0.021 0.000 1.014 128 V CB -0.773 31.033 31.823 -0.029 0.000 0.645 128 V HN 0.498 nan 8.190 nan 0.000 0.447 129 E N 0.029 120.223 120.200 -0.011 0.000 2.070 129 E HA -0.235 4.115 4.350 0.000 0.000 0.197 129 E C 2.233 178.831 176.600 -0.005 0.000 1.004 129 E CA 1.218 57.614 56.400 -0.007 0.000 0.805 129 E CB -0.459 29.238 29.700 -0.004 0.000 0.744 129 E HN 0.561 nan 8.360 nan 0.000 0.451 130 E N 0.689 120.887 120.200 -0.003 0.000 2.086 130 E HA -0.207 4.144 4.350 0.000 0.000 0.205 130 E C 2.392 178.992 176.600 -0.001 0.000 1.027 130 E CA 0.998 57.398 56.400 -0.000 0.000 0.830 130 E CB -0.469 29.231 29.700 0.001 0.000 0.751 130 E HN 0.331 nan 8.360 nan 0.000 0.456 131 L N 0.350 121.570 121.223 -0.004 0.000 2.027 131 L HA -0.161 4.179 4.340 0.000 0.000 0.206 131 L C 2.481 179.349 176.870 -0.004 0.000 1.074 131 L CA 1.278 56.115 54.840 -0.004 0.000 0.745 131 L CB -0.579 41.474 42.059 -0.011 0.000 0.898 131 L HN 0.056 nan 8.230 nan 0.000 0.433 132 K N 0.484 120.881 120.400 -0.006 0.000 2.218 132 K HA -0.195 4.126 4.320 0.000 0.000 0.205 132 K C 2.203 178.803 176.600 -0.001 0.000 1.046 132 K CA 1.357 57.641 56.287 -0.005 0.000 0.933 132 K CB -0.295 32.202 32.500 -0.006 0.000 0.728 132 K HN 0.351 nan 8.250 nan 0.000 0.454 133 A N 1.145 123.966 122.820 0.000 0.000 1.841 133 A HA -0.134 4.186 4.320 0.000 0.000 0.214 133 A C 1.972 179.559 177.584 0.005 0.000 1.195 133 A CA 1.266 53.305 52.037 0.003 0.000 0.611 133 A CB -0.502 18.500 19.000 0.004 0.000 0.835 133 A HN 0.102 nan 8.150 nan 0.000 0.443 134 L N 0.501 121.727 121.223 0.006 0.000 2.275 134 L HA 0.013 4.353 4.340 0.000 0.000 0.215 134 L C 1.677 178.552 176.870 0.008 0.000 1.119 134 L CA 1.030 55.875 54.840 0.009 0.000 0.790 134 L CB -1.041 41.025 42.059 0.011 0.000 0.919 134 L HN 0.301 nan 8.230 nan 0.000 0.443 135 S N 0.410 116.113 115.700 0.005 0.000 2.596 135 S HA 0.241 4.711 4.470 0.000 0.000 0.298 135 S C -0.183 174.420 174.600 0.005 0.000 1.255 135 S CA -0.400 57.802 58.200 0.004 0.000 1.083 135 S CB -0.099 63.102 63.200 0.001 0.000 0.837 135 S HN 0.153 nan 8.310 nan 0.000 0.499 136 V N 3.861 123.779 119.914 0.006 0.000 2.604 136 V HA 0.701 4.822 4.120 0.000 0.000 0.305 136 V C -2.830 173.267 176.094 0.006 0.000 1.043 136 V CA -2.851 59.453 62.300 0.007 0.000 0.888 136 V CB 1.196 33.024 31.823 0.008 0.000 0.995 136 V HN 0.633 nan 8.190 nan 0.000 0.429 137 P HA 0.069 nan 4.420 nan 0.000 0.260 137 P C -0.444 176.860 177.300 0.006 0.000 1.172 137 P CA 0.280 63.383 63.100 0.005 0.000 0.760 137 P CB 0.148 31.850 31.700 0.005 0.000 0.773 138 C N 4.283 123.586 119.300 0.006 0.000 2.239 138 C HA 0.473 4.933 4.460 0.000 0.000 0.323 138 C C 1.450 176.443 174.990 0.005 0.000 1.205 138 C CA 0.531 59.552 59.018 0.006 0.000 1.584 138 C CB -1.243 26.501 27.740 0.007 0.000 2.201 138 C HN 0.736 nan 8.230 nan 0.000 0.475 139 S N 2.875 118.578 115.700 0.004 0.000 3.186 139 S HA 0.170 4.640 4.470 0.000 0.000 0.253 139 S C 0.040 174.642 174.600 0.003 0.000 1.071 139 S CA 0.315 58.517 58.200 0.004 0.000 0.796 139 S CB -0.780 62.422 63.200 0.003 0.000 0.818 139 S HN 0.845 nan 8.310 nan 0.000 0.498 140 D N 2.247 122.649 120.400 0.003 0.000 2.419 140 D HA 0.262 4.902 4.640 0.000 0.000 0.236 140 D C 0.827 177.128 176.300 0.002 0.000 1.165 140 D CA 0.254 54.255 54.000 0.002 0.000 0.882 140 D CB 0.489 41.291 40.800 0.003 0.000 1.201 140 D HN 0.088 nan 8.370 nan 0.000 0.443 141 S N 0.559 116.260 115.700 0.002 0.000 2.399 141 S HA -0.205 4.265 4.470 0.000 0.000 0.231 141 S C 1.595 176.196 174.600 0.002 0.000 1.022 141 S CA 1.062 59.263 58.200 0.002 0.000 0.983 141 S CB -0.356 62.844 63.200 0.001 0.000 0.803 141 S HN 0.630 nan 8.310 nan 0.000 0.480 142 K N 1.722 122.123 120.400 0.002 0.000 1.987 142 K HA -0.177 4.143 4.320 0.000 0.000 0.216 142 K C 2.292 178.894 176.600 0.002 0.000 1.051 142 K CA 1.475 57.763 56.287 0.002 0.000 0.942 142 K CB -0.536 31.965 32.500 0.002 0.000 0.722 142 K HN 0.261 nan 8.250 nan 0.000 0.444 143 A N 1.695 124.517 122.820 0.003 0.000 1.884 143 A HA -0.235 4.085 4.320 0.000 0.000 0.219 143 A C 2.199 179.786 177.584 0.005 0.000 1.197 143 A CA 2.174 54.213 52.037 0.004 0.000 0.637 143 A CB -0.887 18.116 19.000 0.005 0.000 0.827 143 A HN 0.465 nan 8.150 nan 0.000 0.450 144 I N -0.456 120.117 120.570 0.005 0.000 2.118 144 I HA -0.349 3.821 4.170 0.000 0.000 0.241 144 I C 2.990 179.110 176.117 0.006 0.000 1.070 144 I CA 1.350 62.653 61.300 0.006 0.000 1.327 144 I CB -0.554 37.449 38.000 0.005 0.000 1.034 144 I HN 0.406 nan 8.210 nan 0.000 0.405 145 A N -0.009 122.814 122.820 0.004 0.000 1.978 145 A HA -0.265 4.055 4.320 0.000 0.000 0.220 145 A C 2.232 179.818 177.584 0.003 0.000 1.170 145 A CA 1.617 53.656 52.037 0.004 0.000 0.636 145 A CB -0.572 18.429 19.000 0.002 0.000 0.810 145 A HN 0.517 nan 8.150 nan 0.000 0.448 146 Q N -0.524 119.277 119.800 0.003 0.000 2.016 146 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 146 Q C 2.290 178.292 176.000 0.003 0.000 0.978 146 Q CA 2.099 57.902 55.803 0.001 0.000 0.833 146 Q CB -0.506 28.232 28.738 0.001 0.000 0.895 146 Q HN 0.768 nan 8.270 nan 0.000 0.427 147 V N -2.078 117.840 119.914 0.006 0.000 2.490 147 V HA -0.072 4.048 4.120 0.000 0.000 0.250 147 V C 1.911 178.013 176.094 0.012 0.000 1.061 147 V CA 2.062 64.367 62.300 0.009 0.000 1.064 147 V CB -1.317 30.514 31.823 0.013 0.000 0.670 147 V HN 0.345 nan 8.190 nan 0.000 0.461 148 G N 0.229 109.036 108.800 0.013 0.000 2.404 148 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 148 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 148 G C 1.572 176.479 174.900 0.011 0.000 1.174 148 G CA 1.394 46.504 45.100 0.016 0.000 0.780 148 G HN 0.485 nan 8.290 nan 0.000 0.537 149 T N 1.140 115.698 114.554 0.006 0.000 2.720 149 T HA -0.140 4.210 4.350 0.000 0.000 0.268 149 T C 2.275 176.975 174.700 -0.000 0.000 1.037 149 T CA 1.179 63.280 62.100 0.002 0.000 1.144 149 T CB -0.122 68.745 68.868 -0.001 0.000 0.864 149 T HN 0.159 nan 8.240 nan 0.000 0.444 150 I N 0.858 121.428 120.570 -0.000 0.000 2.202 150 I HA -0.101 4.069 4.170 0.000 0.000 0.242 150 I C 2.617 178.734 176.117 -0.000 0.000 1.091 150 I CA 1.160 62.458 61.300 -0.003 0.000 1.368 150 I CB -0.629 37.369 38.000 -0.003 0.000 1.058 150 I HN 0.140 nan 8.210 nan 0.000 0.410 151 S N 0.702 116.405 115.700 0.006 0.000 2.365 151 S HA -0.128 4.342 4.470 0.000 0.000 0.225 151 S C 1.734 176.337 174.600 0.005 0.000 1.039 151 S CA 1.067 59.272 58.200 0.008 0.000 1.033 151 S CB -0.654 62.557 63.200 0.018 0.000 0.887 151 S HN 0.509 nan 8.310 nan 0.000 0.447 152 A N 1.559 124.383 122.820 0.007 0.000 3.033 152 A HA 0.313 4.633 4.320 0.000 0.000 0.250 152 A C 0.564 178.148 177.584 -0.000 0.000 1.633 152 A CA 0.104 52.144 52.037 0.005 0.000 1.290 152 A CB -1.749 17.256 19.000 0.008 0.000 1.048 152 A HN 0.798 nan 8.150 nan 0.000 0.648 153 N N 0.742 119.441 118.700 -0.003 0.000 2.702 153 N HA -0.261 4.479 4.740 0.000 0.000 0.261 153 N C -0.047 175.459 175.510 -0.008 0.000 0.965 153 N CA 0.525 53.572 53.050 -0.006 0.000 0.795 153 N CB -0.624 37.859 38.487 -0.006 0.000 0.909 153 N HN 0.616 nan 8.380 nan 0.000 0.546 154 S N -0.809 114.887 115.700 -0.008 0.000 3.787 154 S HA -0.181 4.289 4.470 0.000 0.000 0.321 154 S C -0.658 173.937 174.600 -0.008 0.000 1.119 154 S CA 0.743 58.937 58.200 -0.010 0.000 0.918 154 S CB -0.863 62.327 63.200 -0.016 0.000 0.913 154 S HN 0.700 nan 8.310 nan 0.000 0.506 155 D N 0.883 121.280 120.400 -0.005 0.000 2.427 155 D HA 0.307 4.947 4.640 0.000 0.000 0.226 155 D C 1.082 177.381 176.300 -0.002 0.000 1.076 155 D CA -0.443 53.555 54.000 -0.003 0.000 0.849 155 D CB 0.750 41.550 40.800 -0.001 0.000 1.052 155 D HN 0.433 nan 8.370 nan 0.000 0.515 156 E N 1.284 121.482 120.200 -0.003 0.000 2.058 156 E HA -0.161 4.189 4.350 0.000 0.000 0.194 156 E C 1.594 178.194 176.600 -0.001 0.000 0.997 156 E CA 1.403 57.801 56.400 -0.003 0.000 0.801 156 E CB 0.112 29.810 29.700 -0.004 0.000 0.746 156 E HN 0.496 nan 8.360 nan 0.000 0.450 157 T N 1.308 115.861 114.554 -0.001 0.000 2.680 157 T HA -0.225 4.125 4.350 0.000 0.000 0.268 157 T C 2.058 176.759 174.700 0.002 0.000 1.033 157 T CA 1.667 63.767 62.100 0.000 0.000 1.152 157 T CB -0.490 68.379 68.868 0.000 0.000 0.859 157 T HN -0.013 nan 8.240 nan 0.000 0.452 158 V N 1.563 121.479 119.914 0.003 0.000 2.222 158 V HA -0.085 4.035 4.120 0.000 0.000 0.240 158 V C 2.933 179.031 176.094 0.007 0.000 1.040 158 V CA 2.027 64.331 62.300 0.006 0.000 0.988 158 V CB -1.635 30.192 31.823 0.008 0.000 0.633 158 V HN 0.562 nan 8.190 nan 0.000 0.452 159 G N 0.320 109.124 108.800 0.006 0.000 2.556 159 G HA2 -0.431 3.529 3.960 0.000 0.000 0.220 159 G HA3 -0.431 3.529 3.960 0.000 0.000 0.220 159 G C 1.537 176.440 174.900 0.004 0.000 1.156 159 G CA 1.766 46.870 45.100 0.006 0.000 0.766 159 G HN 0.510 nan 8.290 nan 0.000 0.583 160 K N 0.337 120.738 120.400 0.003 0.000 2.000 160 K HA -0.124 4.196 4.320 0.000 0.000 0.218 160 K C 2.339 178.941 176.600 0.002 0.000 1.053 160 K CA 1.601 57.889 56.287 0.002 0.000 0.946 160 K CB -1.068 31.433 32.500 0.001 0.000 0.723 160 K HN 0.229 nan 8.250 nan 0.000 0.446 161 L N 0.907 122.132 121.223 0.003 0.000 1.989 161 L HA -0.105 4.235 4.340 0.000 0.000 0.211 161 L C 2.327 179.199 176.870 0.003 0.000 1.071 161 L CA 1.820 56.662 54.840 0.003 0.000 0.749 161 L CB -0.651 41.410 42.059 0.004 0.000 0.890 161 L HN 0.409 nan 8.230 nan 0.000 0.431 162 I N -0.739 119.834 120.570 0.005 0.000 2.087 162 I HA -0.413 3.757 4.170 0.000 0.000 0.240 162 I C 2.616 178.735 176.117 0.003 0.000 1.054 162 I CA 1.504 62.807 61.300 0.005 0.000 1.311 162 I CB -0.873 37.133 38.000 0.009 0.000 1.024 162 I HN 0.396 nan 8.210 nan 0.000 0.402 163 A N 0.616 123.438 122.820 0.003 0.000 1.896 163 A HA -0.311 4.009 4.320 0.000 0.000 0.220 163 A C 2.183 179.768 177.584 0.001 0.000 1.206 163 A CA 2.365 54.403 52.037 0.002 0.000 0.647 163 A CB -0.887 18.114 19.000 0.002 0.000 0.828 163 A HN 0.540 nan 8.150 nan 0.000 0.455 164 E N -0.522 119.678 120.200 0.000 0.000 2.021 164 E HA -0.206 4.144 4.350 0.000 0.000 0.200 164 E C 2.436 179.035 176.600 -0.001 0.000 1.015 164 E CA 1.138 57.538 56.400 -0.001 0.000 0.824 164 E CB -0.465 29.235 29.700 -0.001 0.000 0.762 164 E HN 0.624 nan 8.360 nan 0.000 0.454 165 A N 1.703 124.522 122.820 -0.001 0.000 1.881 165 A HA -0.297 4.023 4.320 0.000 0.000 0.219 165 A C 2.287 179.869 177.584 -0.003 0.000 1.215 165 A CA 2.446 54.482 52.037 -0.002 0.000 0.648 165 A CB -0.822 18.177 19.000 -0.002 0.000 0.832 165 A HN 0.203 nan 8.150 nan 0.000 0.455 166 M N -1.185 118.413 119.600 -0.003 0.000 2.106 166 M HA -0.212 4.268 4.480 0.000 0.000 0.259 166 M C 1.897 178.195 176.300 -0.003 0.000 1.068 166 M CA 2.152 57.450 55.300 -0.004 0.000 1.100 166 M CB -0.791 31.807 32.600 -0.003 0.000 1.351 166 M HN 0.581 nan 8.290 nan 0.000 0.404 167 D N 0.077 120.476 120.400 -0.002 0.000 2.309 167 D HA -0.125 4.515 4.640 0.000 0.000 0.212 167 D C 1.727 178.026 176.300 -0.003 0.000 0.968 167 D CA 1.199 55.198 54.000 -0.002 0.000 0.882 167 D CB 0.324 41.123 40.800 -0.001 0.000 0.918 167 D HN 0.089 nan 8.370 nan 0.000 0.503 168 K N -0.649 119.749 120.400 -0.003 0.000 2.253 168 K HA 0.105 4.425 4.320 0.000 0.000 0.225 168 K C 2.008 178.605 176.600 -0.004 0.000 1.037 168 K CA 1.024 57.308 56.287 -0.004 0.000 0.928 168 K CB -0.696 31.802 32.500 -0.004 0.000 1.057 168 K HN -0.014 nan 8.250 nan 0.000 0.462 169 V N -1.148 118.763 119.914 -0.004 0.000 2.636 169 V HA -0.021 4.099 4.120 0.000 0.000 0.258 169 V C 1.170 177.262 176.094 -0.004 0.000 1.092 169 V CA 1.681 63.978 62.300 -0.004 0.000 1.110 169 V CB -1.727 30.093 31.823 -0.004 0.000 0.685 169 V HN 0.529 nan 8.190 nan 0.000 0.481 170 G N 0.195 108.993 108.800 -0.004 0.000 2.475 170 G HA2 -0.215 3.745 3.960 0.000 0.000 0.223 170 G HA3 -0.215 3.745 3.960 0.000 0.000 0.223 170 G C 0.262 175.160 174.900 -0.003 0.000 1.201 170 G CA 0.224 45.322 45.100 -0.003 0.000 0.962 170 G HN 0.403 nan 8.290 nan 0.000 0.586 171 K N 0.457 120.855 120.400 -0.002 0.000 2.168 171 K HA 0.200 4.520 4.320 0.000 0.000 0.201 171 K C 1.783 178.381 176.600 -0.003 0.000 1.049 171 K CA 1.237 57.522 56.287 -0.002 0.000 0.974 171 K CB 0.250 32.750 32.500 -0.001 0.000 0.792 171 K HN 0.506 nan 8.250 nan 0.000 0.463 172 E N 0.945 121.144 120.200 -0.002 0.000 2.465 172 E HA 0.080 4.431 4.350 0.000 0.000 0.195 172 E C 0.183 176.783 176.600 -0.001 0.000 1.028 172 E CA -0.445 55.955 56.400 -0.001 0.000 0.899 172 E CB 0.901 30.602 29.700 0.002 0.000 1.032 172 E HN 0.182 nan 8.360 nan 0.000 0.468 173 G N 1.228 110.026 108.800 -0.003 0.000 2.403 173 G HA2 0.272 4.232 3.960 0.000 0.000 0.259 173 G HA3 0.272 4.232 3.960 0.000 0.000 0.259 173 G C 0.224 175.121 174.900 -0.005 0.000 1.244 173 G CA -0.423 44.675 45.100 -0.003 0.000 0.849 173 G HN -0.052 nan 8.290 nan 0.000 0.532 174 V N 2.836 122.748 119.914 -0.003 0.000 2.834 174 V HA 0.457 4.577 4.120 0.000 0.000 0.301 174 V C 0.444 176.534 176.094 -0.008 0.000 1.066 174 V CA -0.049 62.247 62.300 -0.005 0.000 1.052 174 V CB 1.129 32.954 31.823 0.003 0.000 1.021 174 V HN 0.574 nan 8.190 nan 0.000 0.480 175 I N 2.973 123.534 120.570 -0.016 0.000 2.610 175 I HA 0.510 4.680 4.170 0.000 0.000 0.289 175 I C -0.438 175.668 176.117 -0.019 0.000 1.163 175 I CA -0.319 60.972 61.300 -0.015 0.000 1.044 175 I CB 2.439 40.427 38.000 -0.020 0.000 1.251 175 I HN 0.764 nan 8.210 nan 0.000 0.424 176 T N 2.124 116.674 114.554 -0.006 0.000 2.903 176 T HA 0.707 5.057 4.350 0.000 0.000 0.299 176 T C -1.155 173.550 174.700 0.008 0.000 1.093 176 T CA -0.897 61.203 62.100 -0.000 0.000 1.002 176 T CB 2.368 71.240 68.868 0.006 0.000 1.127 176 T HN 0.331 nan 8.240 nan 0.000 0.488 177 V N 1.351 121.274 119.914 0.015 0.000 2.495 177 V HA 0.701 4.821 4.120 0.000 0.000 0.298 177 V C -1.060 175.044 176.094 0.017 0.000 1.031 177 V CA -0.382 61.929 62.300 0.018 0.000 0.871 177 V CB 1.330 33.168 31.823 0.026 0.000 0.988 177 V HN 1.070 nan 8.190 nan 0.000 0.432 178 E N 3.756 123.964 120.200 0.014 0.000 2.359 178 E HA 0.453 4.803 4.350 0.000 0.000 0.266 178 E C -1.520 175.087 176.600 0.011 0.000 0.920 178 E CA -0.998 55.410 56.400 0.013 0.000 0.788 178 E CB 1.531 31.238 29.700 0.011 0.000 1.279 178 E HN 0.652 nan 8.360 nan 0.000 0.438 179 D N 1.231 121.638 120.400 0.010 0.000 2.425 179 D HA 0.155 4.795 4.640 0.000 0.000 0.247 179 D C 0.167 176.472 176.300 0.008 0.000 1.147 179 D CA 0.336 54.342 54.000 0.009 0.000 0.879 179 D CB 1.106 41.911 40.800 0.009 0.000 1.179 179 D HN 0.492 nan 8.370 nan 0.000 0.456 180 G N 0.325 109.129 108.800 0.007 0.000 2.547 180 G HA2 0.306 4.266 3.960 0.000 0.000 0.291 180 G HA3 0.306 4.266 3.960 0.000 0.000 0.291 180 G C 1.129 176.032 174.900 0.005 0.000 1.211 180 G CA -0.144 44.959 45.100 0.005 0.000 0.950 180 G HN 0.426 nan 8.290 nan 0.000 0.504 181 T N -1.384 113.173 114.554 0.004 0.000 2.781 181 T HA 0.202 4.552 4.350 0.000 0.000 0.252 181 T C 1.696 176.398 174.700 0.003 0.000 1.039 181 T CA 0.959 63.061 62.100 0.003 0.000 1.147 181 T CB -0.752 68.118 68.868 0.003 0.000 0.865 181 T HN 0.751 nan 8.240 nan 0.000 0.423 182 G N 0.678 109.480 108.800 0.002 0.000 2.525 182 G HA2 0.452 4.412 3.960 0.000 0.000 0.276 182 G HA3 0.452 4.412 3.960 0.000 0.000 0.276 182 G C 0.550 175.451 174.900 0.002 0.000 1.388 182 G CA -0.417 44.684 45.100 0.002 0.000 1.050 182 G HN 0.459 nan 8.290 nan 0.000 0.520 183 L N -0.880 120.344 121.223 0.001 0.000 2.590 183 L HA 0.190 4.530 4.340 0.000 0.000 0.227 183 L C 0.601 177.471 176.870 0.001 0.000 1.099 183 L CA 0.113 54.954 54.840 0.001 0.000 0.872 183 L CB -0.095 41.964 42.059 0.001 0.000 1.088 183 L HN 0.332 nan 8.230 nan 0.000 0.479 184 Q N 0.297 120.098 119.800 0.001 0.000 2.230 184 Q HA 0.241 4.581 4.340 0.000 0.000 0.248 184 Q C -0.625 175.376 176.000 0.002 0.000 0.915 184 Q CA -0.306 55.498 55.803 0.001 0.000 0.900 184 Q CB 0.920 29.659 28.738 0.000 0.000 1.229 184 Q HN -0.020 nan 8.270 nan 0.000 0.439 185 D N 1.390 121.791 120.400 0.002 0.000 2.339 185 D HA 0.152 4.792 4.640 0.000 0.000 0.245 185 D C -0.507 175.795 176.300 0.002 0.000 1.115 185 D CA 0.039 54.041 54.000 0.003 0.000 0.917 185 D CB 1.037 41.839 40.800 0.004 0.000 1.192 185 D HN 0.495 nan 8.370 nan 0.000 0.428 186 E N 0.928 121.130 120.200 0.003 0.000 2.321 186 E HA 0.349 4.699 4.350 0.000 0.000 0.278 186 E C -1.833 174.769 176.600 0.002 0.000 0.902 186 E CA -0.807 55.594 56.400 0.002 0.000 0.758 186 E CB 1.777 31.477 29.700 0.001 0.000 1.213 186 E HN 0.125 nan 8.360 nan 0.000 0.426 187 L N 3.895 125.119 121.223 0.001 0.000 2.296 187 L HA 0.532 4.872 4.340 0.000 0.000 0.286 187 L C -1.587 175.282 176.870 -0.001 0.000 1.023 187 L CA -0.199 54.641 54.840 0.001 0.000 0.812 187 L CB 1.377 43.436 42.059 0.000 0.000 1.223 187 L HN 0.433 nan 8.230 nan 0.000 0.421 188 D N 4.322 124.721 120.400 -0.001 0.000 2.375 188 D HA 0.547 5.187 4.640 0.000 0.000 0.247 188 D C -0.967 175.332 176.300 -0.002 0.000 1.061 188 D CA -0.018 53.981 54.000 -0.002 0.000 0.834 188 D CB 2.420 43.220 40.800 -0.001 0.000 1.247 188 D HN 0.273 nan 8.370 nan 0.000 0.489 189 V N 2.243 122.154 119.914 -0.004 0.000 2.407 189 V HA 0.287 4.407 4.120 0.000 0.000 0.291 189 V C 0.228 176.317 176.094 -0.008 0.000 1.018 189 V CA -0.871 61.426 62.300 -0.005 0.000 0.842 189 V CB 1.837 33.657 31.823 -0.006 0.000 0.996 189 V HN 0.299 nan 8.190 nan 0.000 0.426 190 V N 4.254 124.164 119.914 -0.007 0.000 2.732 190 V HA 0.413 4.533 4.120 0.000 0.000 0.297 190 V C 0.083 176.169 176.094 -0.015 0.000 1.060 190 V CA -0.402 61.892 62.300 -0.011 0.000 1.038 190 V CB 1.458 33.276 31.823 -0.008 0.000 1.003 190 V HN 0.812 nan 8.190 nan 0.000 0.481 191 E N 2.304 122.491 120.200 -0.021 0.000 2.199 191 E HA 0.611 4.961 4.350 0.000 0.000 0.265 191 E C 0.428 177.009 176.600 -0.032 0.000 0.882 191 E CA 0.498 56.884 56.400 -0.023 0.000 0.759 191 E CB 1.708 31.394 29.700 -0.023 0.000 1.148 191 E HN 0.974 nan 8.360 nan 0.000 0.412 192 G N 2.344 111.127 108.800 -0.030 0.000 2.512 192 G HA2 -0.266 3.694 3.960 0.000 0.000 0.240 192 G HA3 -0.266 3.694 3.960 0.000 0.000 0.240 192 G C -0.429 174.445 174.900 -0.043 0.000 1.246 192 G CA 0.050 45.128 45.100 -0.037 0.000 0.919 192 G HN 0.457 nan 8.290 nan 0.000 0.577 193 M N 1.125 120.687 119.600 -0.065 0.000 2.300 193 M HA 0.754 5.234 4.480 0.000 0.000 0.348 193 M C -0.319 175.897 176.300 -0.140 0.000 1.151 193 M CA -0.187 55.064 55.300 -0.083 0.000 1.046 193 M CB 1.479 34.025 32.600 -0.089 0.000 1.647 193 M HN 1.020 nan 8.290 nan 0.000 0.451 194 Q N 3.930 123.646 119.800 -0.141 0.000 2.574 194 Q HA 0.513 4.854 4.340 0.000 0.000 0.265 194 Q C -2.254 173.711 176.000 -0.058 0.000 0.975 194 Q CA -0.678 55.005 55.803 -0.200 0.000 0.923 194 Q CB 1.408 30.082 28.738 -0.107 0.000 1.518 194 Q HN 0.722 nan 8.270 nan 0.000 0.401 195 F N 0.333 120.283 119.950 -0.000 0.000 2.692 195 F HA 0.510 5.037 4.527 0.000 0.000 0.320 195 F C -0.479 175.323 175.800 0.003 0.000 1.123 195 F CA -1.506 56.496 58.000 0.005 0.000 0.961 195 F CB 0.328 39.335 39.000 0.011 0.000 1.383 195 F HN 0.457 nan 8.300 nan 0.000 0.483 196 D N -0.238 120.376 120.400 0.356 0.000 3.032 196 D HA 0.326 4.966 4.640 0.000 0.000 0.241 196 D C 0.169 176.539 176.300 0.116 0.000 1.196 196 D CA 0.144 54.251 54.000 0.178 0.000 0.927 196 D CB -0.535 40.315 40.800 0.082 0.000 1.129 196 D HN 0.901 nan 8.370 nan 0.000 0.458 197 R N -0.170 120.482 120.500 0.253 0.000 2.575 197 R HA 0.701 5.041 4.340 0.000 0.000 0.293 197 R C 0.043 176.457 176.300 0.191 0.000 0.983 197 R CA -0.438 55.743 56.100 0.134 0.000 0.887 197 R CB 1.154 31.426 30.300 -0.047 0.000 1.184 197 R HN 0.320 nan 8.270 nan 0.000 0.445 198 G N 0.678 109.554 108.800 0.126 0.000 2.491 198 G HA2 0.557 4.517 3.960 0.000 0.000 0.327 198 G HA3 0.557 4.517 3.960 0.000 0.000 0.327 198 G C -0.400 174.636 174.900 0.228 0.000 1.189 198 G CA -0.459 44.712 45.100 0.119 0.000 0.956 198 G HN 0.940 nan 8.290 nan 0.000 0.491 199 Y N -0.020 120.322 120.300 0.072 0.000 2.346 199 Y HA 0.447 4.997 4.550 0.000 0.000 0.330 199 Y C 0.525 176.464 175.900 0.066 0.000 1.178 199 Y CA -2.043 56.099 58.100 0.071 0.000 1.331 199 Y CB 0.546 39.046 38.460 0.067 0.000 1.253 199 Y HN 0.127 nan 8.280 nan 0.000 0.529 200 L N 2.469 123.796 121.223 0.173 0.000 2.446 200 L HA 0.066 4.406 4.340 0.000 0.000 0.219 200 L C 1.177 178.035 176.870 -0.020 0.000 1.116 200 L CA 1.064 55.944 54.840 0.068 0.000 0.844 200 L CB -0.771 41.326 42.059 0.063 0.000 0.970 200 L HN 0.742 nan 8.230 nan 0.000 0.457 201 S N -0.447 115.201 115.700 -0.086 0.000 2.790 201 S HA 0.324 4.794 4.470 0.000 0.000 0.202 201 S C -1.643 172.645 174.600 -0.520 0.000 1.383 201 S CA -1.193 56.941 58.200 -0.109 0.000 1.026 201 S CB 0.279 63.467 63.200 -0.020 0.000 1.253 201 S HN 0.028 nan 8.310 nan 0.000 0.489 202 P HA -0.213 nan 4.420 nan 0.000 0.216 202 P C 0.684 177.620 177.300 -0.606 0.000 1.150 202 P CA 1.367 63.741 63.100 -1.211 0.000 0.843 202 P CB -0.208 31.131 31.700 -0.600 0.000 0.787 203 Y N -0.158 119.957 120.300 -0.309 0.000 2.256 203 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 203 Y C 2.620 178.472 175.900 -0.080 0.000 1.155 203 Y CA 0.898 58.918 58.100 -0.134 0.000 1.203 203 Y CB -2.224 36.180 38.460 -0.093 0.000 0.980 203 Y HN -0.118 nan 8.280 nan 0.000 0.530 204 F N 1.683 121.670 119.950 0.062 0.000 2.730 204 F HA 0.335 4.862 4.527 0.000 0.000 0.333 204 F C 0.437 176.363 175.800 0.211 0.000 1.215 204 F CA -0.621 57.444 58.000 0.109 0.000 1.388 204 F CB -2.025 37.035 39.000 0.101 0.000 1.418 204 F HN -0.014 nan 8.300 nan 0.000 0.576 205 I N 1.577 122.270 120.570 0.204 0.000 2.371 205 I HA 0.106 4.276 4.170 0.000 0.000 0.290 205 I C 1.253 177.447 176.117 0.127 0.000 1.028 205 I CA -0.366 61.074 61.300 0.232 0.000 1.345 205 I CB 1.065 39.185 38.000 0.200 0.000 1.407 205 I HN 0.514 nan 8.210 nan 0.000 0.501 206 N N 6.599 125.359 118.700 0.100 0.000 2.132 206 N HA -0.096 4.644 4.740 0.000 0.000 0.188 206 N C 1.354 176.891 175.510 0.044 0.000 1.069 206 N CA 1.484 54.572 53.050 0.062 0.000 0.887 206 N CB 0.235 38.749 38.487 0.045 0.000 1.059 206 N HN 0.621 nan 8.380 nan 0.000 0.453 207 K N 0.322 120.739 120.400 0.029 0.000 2.167 207 K HA 0.193 4.513 4.320 0.000 0.000 0.214 207 K C -1.540 175.071 176.600 0.017 0.000 1.024 207 K CA -0.279 56.019 56.287 0.020 0.000 0.951 207 K CB -0.846 31.660 32.500 0.010 0.000 0.907 207 K HN 0.148 nan 8.250 nan 0.000 0.459 208 P HA 0.055 nan 4.420 nan 0.000 0.272 208 P C -0.777 176.529 177.300 0.010 0.000 1.254 208 P CA -0.016 63.086 63.100 0.004 0.000 0.795 208 P CB 0.571 32.267 31.700 -0.007 0.000 1.022 209 E N -0.916 119.288 120.200 0.006 0.000 2.790 209 E HA 0.350 4.700 4.350 0.000 0.000 0.256 209 E C 0.262 176.862 176.600 0.000 0.000 1.246 209 E CA -0.071 56.335 56.400 0.011 0.000 1.041 209 E CB -0.464 29.240 29.700 0.007 0.000 1.272 209 E HN 0.403 nan 8.360 nan 0.000 0.603 210 T N -0.539 114.019 114.554 0.006 0.000 5.888 210 T HA -0.138 4.212 4.350 0.000 0.000 0.275 210 T C 0.801 175.484 174.700 -0.029 0.000 2.123 210 T CA 1.175 63.271 62.100 -0.008 0.000 3.523 210 T CB -1.709 67.145 68.868 -0.024 0.000 1.240 210 T HN 1.108 nan 8.240 nan 0.000 1.133 211 G N 0.062 108.870 108.800 0.013 0.000 2.137 211 G HA2 0.105 4.065 3.960 0.000 0.000 0.237 211 G HA3 0.105 4.065 3.960 0.000 0.000 0.237 211 G C 0.130 174.926 174.900 -0.173 0.000 1.002 211 G CA 0.293 45.389 45.100 -0.007 0.000 0.702 211 G HN 1.932 nan 8.290 nan 0.000 0.515 212 A N 0.068 122.847 122.820 -0.069 0.000 2.444 212 A HA 0.615 4.935 4.320 0.000 0.000 0.287 212 A C 0.592 178.163 177.584 -0.022 0.000 1.195 212 A CA 0.400 52.396 52.037 -0.068 0.000 0.858 212 A CB 0.488 19.464 19.000 -0.039 0.000 1.117 212 A HN 1.216 nan 8.150 nan 0.000 0.521 213 V N 3.259 123.150 119.914 -0.038 0.000 2.483 213 V HA 0.403 4.523 4.120 0.000 0.000 0.295 213 V C 0.170 176.261 176.094 -0.005 0.000 1.035 213 V CA -0.447 61.863 62.300 0.016 0.000 0.896 213 V CB 1.464 33.318 31.823 0.052 0.000 0.986 213 V HN 0.917 nan 8.190 nan 0.000 0.447 214 E N 4.316 124.520 120.200 0.007 0.000 3.386 214 E HA 0.329 4.679 4.350 0.000 0.000 0.236 214 E C -1.092 175.506 176.600 -0.002 0.000 1.227 214 E CA -0.354 56.042 56.400 -0.007 0.000 0.970 214 E CB 1.243 30.936 29.700 -0.011 0.000 1.343 214 E HN 0.573 nan 8.360 nan 0.000 0.397 215 L N 2.166 123.389 121.223 0.001 0.000 2.530 215 L HA 0.098 4.438 4.340 0.000 0.000 0.273 215 L C 0.578 177.436 176.870 -0.021 0.000 1.141 215 L CA 0.073 54.914 54.840 0.002 0.000 0.905 215 L CB -0.189 41.878 42.059 0.014 0.000 1.202 215 L HN 0.309 nan 8.230 nan 0.000 0.473 216 E N 3.558 123.745 120.200 -0.022 0.000 2.129 216 E HA 0.054 4.404 4.350 0.000 0.000 0.283 216 E C 0.532 177.094 176.600 -0.064 0.000 1.080 216 E CA 0.145 56.522 56.400 -0.038 0.000 0.867 216 E CB 0.523 30.207 29.700 -0.026 0.000 1.056 216 E HN 0.523 nan 8.360 nan 0.000 0.404 217 S N 4.206 119.849 115.700 -0.095 0.000 3.783 217 S HA -0.100 4.371 4.470 0.000 0.000 0.360 217 S C -2.279 172.174 174.600 -0.245 0.000 1.006 217 S CA 0.356 58.459 58.200 -0.161 0.000 1.115 217 S CB -1.000 62.116 63.200 -0.140 0.000 0.893 217 S HN 0.593 nan 8.310 nan 0.000 0.475 218 P HA 0.470 nan 4.420 nan 0.000 0.279 218 P C -0.261 176.851 177.300 -0.314 0.000 1.282 218 P CA -0.475 62.528 63.100 -0.161 0.000 0.788 218 P CB 0.337 32.011 31.700 -0.042 0.000 1.139 219 F N -0.770 119.184 119.950 0.007 0.000 2.493 219 F HA 0.351 4.878 4.527 0.000 0.000 0.329 219 F C 0.489 176.296 175.800 0.010 0.000 1.126 219 F CA -0.676 57.328 58.000 0.007 0.000 0.937 219 F CB 0.931 39.936 39.000 0.008 0.000 1.146 219 F HN 0.021 nan 8.300 nan 0.000 0.442 220 I N 4.063 124.739 120.570 0.177 0.000 2.612 220 I HA 0.418 4.588 4.170 0.000 0.000 0.295 220 I C -0.773 175.414 176.117 0.116 0.000 1.011 220 I CA -0.553 60.815 61.300 0.113 0.000 1.326 220 I CB 1.176 39.217 38.000 0.067 0.000 1.427 220 I HN 0.345 nan 8.210 nan 0.000 0.537 221 L N 6.017 127.294 121.223 0.090 0.000 2.436 221 L HA 0.675 5.015 4.340 0.000 0.000 0.268 221 L C -1.656 175.251 176.870 0.063 0.000 0.974 221 L CA -0.429 54.453 54.840 0.070 0.000 0.826 221 L CB 1.597 43.693 42.059 0.060 0.000 1.291 221 L HN 0.328 nan 8.230 nan 0.000 0.406 222 L N 4.693 125.946 121.223 0.050 0.000 2.365 222 L HA 1.021 5.361 4.340 0.000 0.000 0.273 222 L C -0.045 176.841 176.870 0.027 0.000 1.000 222 L CA -0.136 54.731 54.840 0.045 0.000 0.819 222 L CB 1.568 43.654 42.059 0.045 0.000 1.284 222 L HN 0.789 nan 8.230 nan 0.000 0.418 223 A N 0.929 123.761 122.820 0.020 0.000 2.504 223 A HA 0.850 5.170 4.320 0.000 0.000 0.285 223 A C -1.118 176.462 177.584 -0.006 0.000 1.261 223 A CA -0.412 51.629 52.037 0.006 0.000 0.741 223 A CB 1.204 20.207 19.000 0.005 0.000 1.327 223 A HN 0.666 nan 8.150 nan 0.000 0.441 224 D N -0.165 120.226 120.400 -0.015 0.000 2.837 224 D HA 0.520 5.161 4.640 0.000 0.000 0.340 224 D C 0.033 176.313 176.300 -0.032 0.000 1.451 224 D CA 1.037 55.020 54.000 -0.028 0.000 0.798 224 D CB 0.948 41.730 40.800 -0.030 0.000 1.169 224 D HN 0.883 nan 8.370 nan 0.000 0.449 225 K N -1.059 119.325 120.400 -0.026 0.000 2.842 225 K HA 0.756 5.076 4.320 0.000 0.000 0.293 225 K C -0.823 175.767 176.600 -0.018 0.000 1.068 225 K CA -0.481 55.791 56.287 -0.025 0.000 0.827 225 K CB 0.102 32.589 32.500 -0.022 0.000 1.524 225 K HN 0.105 nan 8.250 nan 0.000 0.368 226 K N 0.198 120.588 120.400 -0.016 0.000 2.132 226 K HA 0.839 5.159 4.320 0.000 0.000 0.241 226 K C -0.128 176.467 176.600 -0.008 0.000 1.000 226 K CA 0.161 56.442 56.287 -0.010 0.000 0.911 226 K CB 0.773 33.266 32.500 -0.010 0.000 1.093 226 K HN 0.805 nan 8.250 nan 0.000 0.460 227 I N 1.593 122.161 120.570 -0.004 0.000 2.859 227 I HA 0.270 4.440 4.170 0.000 0.000 0.296 227 I C 1.601 177.714 176.117 -0.007 0.000 1.300 227 I CA 0.029 61.326 61.300 -0.005 0.000 1.020 227 I CB 0.407 38.405 38.000 -0.002 0.000 1.823 227 I HN 0.852 nan 8.210 nan 0.000 0.599 228 S N 2.559 118.254 115.700 -0.008 0.000 2.459 228 S HA -0.139 4.331 4.470 0.000 0.000 0.204 228 S C 1.768 176.361 174.600 -0.011 0.000 1.102 228 S CA 1.877 60.072 58.200 -0.009 0.000 1.258 228 S CB -0.621 62.574 63.200 -0.009 0.000 1.033 228 S HN 0.531 nan 8.310 nan 0.000 0.398 229 N N -0.022 118.671 118.700 -0.011 0.000 2.236 229 N HA 0.474 5.214 4.740 0.000 0.000 0.196 229 N C 1.448 176.952 175.510 -0.011 0.000 1.114 229 N CA 0.851 53.894 53.050 -0.012 0.000 0.859 229 N CB -0.732 37.748 38.487 -0.011 0.000 0.982 229 N HN 1.007 nan 8.380 nan 0.000 0.493 230 I N 0.184 120.747 120.570 -0.011 0.000 3.387 230 I HA 0.310 4.480 4.170 0.000 0.000 0.298 230 I C 2.646 178.757 176.117 -0.010 0.000 1.311 230 I CA 1.371 62.665 61.300 -0.010 0.000 1.318 230 I CB -2.667 35.327 38.000 -0.010 0.000 1.023 230 I HN 0.798 nan 8.210 nan 0.000 0.540 231 R N 0.828 121.321 120.500 -0.011 0.000 2.267 231 R HA -0.120 4.220 4.340 0.000 0.000 0.259 231 R C 1.342 177.635 176.300 -0.012 0.000 1.192 231 R CA 2.133 58.226 56.100 -0.012 0.000 1.013 231 R CB -2.255 28.036 30.300 -0.014 0.000 0.877 231 R HN 1.747 nan 8.270 nan 0.000 0.474 232 E N -0.016 120.177 120.200 -0.012 0.000 2.652 232 E HA 0.318 4.669 4.350 0.000 0.000 0.255 232 E C 0.891 177.483 176.600 -0.013 0.000 0.952 232 E CA 1.069 57.462 56.400 -0.012 0.000 0.947 232 E CB -0.610 29.083 29.700 -0.012 0.000 0.912 232 E HN 1.401 nan 8.360 nan 0.000 0.489 233 M N -0.913 118.678 119.600 -0.014 0.000 5.639 233 M HA -0.024 4.456 4.480 0.000 0.000 0.664 233 M C 0.533 176.821 176.300 -0.020 0.000 2.326 233 M CA 0.082 55.372 55.300 -0.016 0.000 0.410 233 M CB -1.107 31.485 32.600 -0.014 0.000 3.049 233 M HN 0.352 nan 8.290 nan 0.000 0.718 234 L N 2.254 123.466 121.223 -0.018 0.000 2.151 234 L HA -0.075 4.265 4.340 0.000 0.000 0.215 234 L C -0.453 176.402 176.870 -0.026 0.000 1.084 234 L CA 2.845 57.673 54.840 -0.020 0.000 0.764 234 L CB -2.147 39.902 42.059 -0.017 0.000 0.891 234 L HN 0.411 nan 8.230 nan 0.000 0.435 235 P HA -0.167 nan 4.420 nan 0.000 0.214 235 P C 1.903 179.175 177.300 -0.045 0.000 1.163 235 P CA 1.623 64.704 63.100 -0.033 0.000 0.883 235 P CB 0.016 31.699 31.700 -0.029 0.000 0.788 236 V N 0.902 120.789 119.914 -0.046 0.000 2.295 236 V HA -0.222 3.898 4.120 0.000 0.000 0.246 236 V C 2.823 178.875 176.094 -0.070 0.000 1.049 236 V CA 1.598 63.860 62.300 -0.064 0.000 1.024 236 V CB -1.359 30.434 31.823 -0.049 0.000 0.648 236 V HN 0.033 nan 8.190 nan 0.000 0.447 237 L N 0.550 121.747 121.223 -0.044 0.000 1.948 237 L HA -0.207 4.133 4.340 0.000 0.000 0.212 237 L C 2.941 179.789 176.870 -0.038 0.000 1.074 237 L CA 2.590 57.410 54.840 -0.033 0.000 0.753 237 L CB -0.910 41.138 42.059 -0.018 0.000 0.888 237 L HN 0.445 nan 8.230 nan 0.000 0.432 238 E N 0.098 120.279 120.200 -0.032 0.000 2.187 238 E HA -0.295 4.055 4.350 0.000 0.000 0.199 238 E C 2.041 178.616 176.600 -0.041 0.000 1.004 238 E CA 1.869 58.252 56.400 -0.028 0.000 0.813 238 E CB -1.250 28.436 29.700 -0.024 0.000 0.736 238 E HN 0.803 nan 8.360 nan 0.000 0.468 239 A N 0.140 122.922 122.820 -0.063 0.000 1.917 239 A HA -0.042 4.279 4.320 0.000 0.000 0.219 239 A C 2.713 180.227 177.584 -0.116 0.000 1.182 239 A CA 2.152 54.133 52.037 -0.092 0.000 0.633 239 A CB -0.432 18.495 19.000 -0.122 0.000 0.819 239 A HN 0.605 nan 8.150 nan 0.000 0.448 240 V N -0.783 119.057 119.914 -0.122 0.000 2.599 240 V HA -0.040 4.080 4.120 0.000 0.000 0.245 240 V C 2.936 179.030 176.094 -0.001 0.000 1.046 240 V CA 1.224 63.465 62.300 -0.099 0.000 1.065 240 V CB -1.102 30.672 31.823 -0.082 0.000 0.703 240 V HN 0.596 nan 8.190 nan 0.000 0.464 241 A N 0.567 123.384 122.820 -0.005 0.000 1.958 241 A HA -0.307 4.013 4.320 0.000 0.000 0.221 241 A C 2.325 179.917 177.584 0.013 0.000 1.178 241 A CA 2.369 54.412 52.037 0.011 0.000 0.642 241 A CB -0.501 18.499 19.000 0.001 0.000 0.816 241 A HN 0.411 nan 8.150 nan 0.000 0.453 242 K N 0.225 120.624 120.400 -0.002 0.000 1.985 242 K HA -0.044 4.277 4.320 0.000 0.000 0.210 242 K C 2.037 178.650 176.600 0.022 0.000 1.047 242 K CA 1.714 58.001 56.287 0.001 0.000 0.932 242 K CB -0.723 31.766 32.500 -0.018 0.000 0.716 242 K HN 0.355 nan 8.250 nan 0.000 0.439 243 A N 0.152 122.991 122.820 0.030 0.000 2.172 243 A HA 0.081 4.402 4.320 0.000 0.000 0.216 243 A C 1.422 179.080 177.584 0.122 0.000 1.154 243 A CA 1.464 53.558 52.037 0.094 0.000 0.701 243 A CB -0.780 18.314 19.000 0.156 0.000 0.789 243 A HN 0.631 nan 8.150 nan 0.000 0.465 244 G N -0.891 107.965 108.800 0.093 0.000 2.225 244 G HA2 -0.269 3.691 3.960 0.000 0.000 0.267 244 G HA3 -0.269 3.691 3.960 0.000 0.000 0.267 244 G C 0.085 175.048 174.900 0.105 0.000 1.024 244 G CA 0.746 45.895 45.100 0.082 0.000 0.784 244 G HN 0.445 nan 8.290 nan 0.000 0.507 245 K N 0.717 121.227 120.400 0.184 0.000 2.138 245 K HA 0.450 4.770 4.320 0.000 0.000 0.263 245 K C -1.965 174.738 176.600 0.172 0.000 0.965 245 K CA -2.069 54.322 56.287 0.173 0.000 0.868 245 K CB 2.024 34.663 32.500 0.231 0.000 1.083 245 K HN 0.118 nan 8.250 nan 0.000 0.443 246 P HA 0.032 nan 4.420 nan 0.000 0.270 246 P C -0.546 176.828 177.300 0.122 0.000 1.227 246 P CA -0.353 62.794 63.100 0.079 0.000 0.788 246 P CB 0.743 32.463 31.700 0.033 0.000 0.926 247 L N 2.396 123.685 121.223 0.109 0.000 2.436 247 L HA 0.435 4.775 4.340 0.000 0.000 0.268 247 L C -1.021 175.906 176.870 0.095 0.000 0.974 247 L CA -1.015 53.902 54.840 0.129 0.000 0.826 247 L CB 1.865 43.999 42.059 0.126 0.000 1.291 247 L HN 0.295 nan 8.230 nan 0.000 0.406 248 L N 5.195 126.474 121.223 0.095 0.000 2.334 248 L HA 0.645 4.985 4.340 0.000 0.000 0.276 248 L C -1.194 175.730 176.870 0.089 0.000 1.014 248 L CA -0.390 54.499 54.840 0.082 0.000 0.815 248 L CB 1.914 44.008 42.059 0.058 0.000 1.268 248 L HN 0.541 nan 8.230 nan 0.000 0.428 249 I N 4.938 125.564 120.570 0.092 0.000 2.730 249 I HA 0.573 4.744 4.170 0.000 0.000 0.298 249 I C -0.350 175.829 176.117 0.103 0.000 1.089 249 I CA -0.299 61.053 61.300 0.086 0.000 1.041 249 I CB 2.190 40.232 38.000 0.070 0.000 1.235 249 I HN 0.408 nan 8.210 nan 0.000 0.423 250 I N 3.360 123.985 120.570 0.092 0.000 2.722 250 I HA 0.915 5.085 4.170 0.000 0.000 0.295 250 I C -0.227 175.922 176.117 0.053 0.000 1.161 250 I CA -0.489 60.870 61.300 0.098 0.000 1.032 250 I CB 2.037 40.120 38.000 0.138 0.000 1.244 250 I HN 0.834 nan 8.210 nan 0.000 0.421 251 A N 3.775 126.612 122.820 0.029 0.000 2.645 251 A HA 0.382 4.702 4.320 0.000 0.000 0.291 251 A C -0.134 177.439 177.584 -0.017 0.000 1.030 251 A CA -0.408 51.630 52.037 0.003 0.000 0.566 251 A CB 0.190 19.194 19.000 0.007 0.000 1.527 251 A HN 0.550 nan 8.150 nan 0.000 0.684 252 E N 0.016 120.201 120.200 -0.025 0.000 2.077 252 E HA 0.187 4.537 4.350 0.000 0.000 0.193 252 E C 0.340 176.927 176.600 -0.022 0.000 0.989 252 E CA 2.233 58.612 56.400 -0.035 0.000 0.800 252 E CB 0.037 29.714 29.700 -0.040 0.000 0.746 252 E HN 0.653 nan 8.360 nan 0.000 0.452 253 D N -3.318 117.077 120.400 -0.009 0.000 2.918 253 D HA 0.227 4.867 4.640 0.000 0.000 0.342 253 D C -1.912 174.393 176.300 0.008 0.000 1.403 253 D CA -0.444 53.557 54.000 0.001 0.000 0.776 253 D CB 0.772 41.571 40.800 -0.002 0.000 1.365 253 D HN -0.217 nan 8.370 nan 0.000 0.468 254 V N 1.129 121.050 119.914 0.011 0.000 2.697 254 V HA 0.471 4.591 4.120 0.000 0.000 0.300 254 V C -0.956 175.141 176.094 0.005 0.000 1.115 254 V CA -0.776 61.530 62.300 0.010 0.000 0.912 254 V CB 1.561 33.395 31.823 0.019 0.000 1.024 254 V HN 0.483 nan 8.190 nan 0.000 0.431 255 E N 2.144 122.343 120.200 -0.002 0.000 2.277 255 E HA 0.540 4.890 4.350 0.000 0.000 0.274 255 E C 1.366 177.957 176.600 -0.015 0.000 1.022 255 E CA 0.471 56.867 56.400 -0.006 0.000 0.853 255 E CB 1.496 31.192 29.700 -0.008 0.000 1.086 255 E HN 0.710 nan 8.360 nan 0.000 0.397 256 G N 2.193 110.982 108.800 -0.019 0.000 2.606 256 G HA2 -0.420 3.540 3.960 0.000 0.000 0.221 256 G HA3 -0.420 3.540 3.960 0.000 0.000 0.221 256 G C 1.300 176.173 174.900 -0.045 0.000 1.152 256 G CA 1.181 46.258 45.100 -0.038 0.000 0.765 256 G HN 0.650 nan 8.290 nan 0.000 0.595 257 E N 1.050 121.229 120.200 -0.033 0.000 2.136 257 E HA -0.300 4.050 4.350 0.000 0.000 0.208 257 E C 2.704 179.284 176.600 -0.034 0.000 1.035 257 E CA 2.001 58.381 56.400 -0.032 0.000 0.838 257 E CB -0.516 29.171 29.700 -0.023 0.000 0.748 257 E HN 0.394 nan 8.360 nan 0.000 0.459 258 A N 0.864 123.667 122.820 -0.028 0.000 1.854 258 A HA -0.057 4.264 4.320 0.000 0.000 0.214 258 A C 2.563 180.126 177.584 -0.035 0.000 1.192 258 A CA 1.203 53.225 52.037 -0.025 0.000 0.611 258 A CB -0.744 18.248 19.000 -0.014 0.000 0.832 258 A HN 0.285 nan 8.150 nan 0.000 0.442 259 L N -0.397 120.802 121.223 -0.041 0.000 1.971 259 L HA -0.262 4.078 4.340 0.000 0.000 0.215 259 L C 3.122 179.928 176.870 -0.106 0.000 1.072 259 L CA 1.347 56.150 54.840 -0.061 0.000 0.758 259 L CB -0.941 41.082 42.059 -0.060 0.000 0.889 259 L HN 0.451 nan 8.230 nan 0.000 0.433 260 A N -0.156 122.590 122.820 -0.124 0.000 1.863 260 A HA -0.385 3.935 4.320 0.000 0.000 0.218 260 A C 2.428 179.940 177.584 -0.119 0.000 1.233 260 A CA 3.302 55.246 52.037 -0.155 0.000 0.655 260 A CB -1.470 17.460 19.000 -0.117 0.000 0.839 260 A HN 0.475 nan 8.150 nan 0.000 0.454 261 T N -1.056 113.451 114.554 -0.078 0.000 2.624 261 T HA -0.224 4.126 4.350 0.000 0.000 0.268 261 T C 1.807 176.476 174.700 -0.052 0.000 1.041 261 T CA 2.084 64.150 62.100 -0.056 0.000 1.159 261 T CB -0.568 68.276 68.868 -0.039 0.000 0.863 261 T HN 0.504 nan 8.240 nan 0.000 0.434 262 L N 1.403 122.598 121.223 -0.048 0.000 2.051 262 L HA -0.082 4.258 4.340 0.000 0.000 0.214 262 L C 2.493 179.340 176.870 -0.039 0.000 1.076 262 L CA 1.775 56.596 54.840 -0.033 0.000 0.758 262 L CB -1.113 40.931 42.059 -0.025 0.000 0.890 262 L HN 0.271 nan 8.230 nan 0.000 0.433 263 V N -0.860 119.006 119.914 -0.079 0.000 2.215 263 V HA -0.358 3.762 4.120 0.000 0.000 0.246 263 V C 2.470 178.534 176.094 -0.049 0.000 1.047 263 V CA 2.149 64.394 62.300 -0.091 0.000 0.999 263 V CB -0.960 30.734 31.823 -0.215 0.000 0.635 263 V HN 0.367 nan 8.190 nan 0.000 0.450 264 V N 0.760 120.639 119.914 -0.057 0.000 2.568 264 V HA -0.242 3.878 4.120 0.000 0.000 0.253 264 V C 2.271 178.356 176.094 -0.015 0.000 1.072 264 V CA 1.882 64.163 62.300 -0.032 0.000 1.084 264 V CB -1.085 30.717 31.823 -0.036 0.000 0.676 264 V HN 0.562 nan 8.190 nan 0.000 0.469 265 N N 1.064 119.755 118.700 -0.015 0.000 2.028 265 N HA -0.165 4.575 4.740 0.000 0.000 0.194 265 N C 2.205 177.719 175.510 0.006 0.000 1.050 265 N CA 2.455 55.502 53.050 -0.004 0.000 0.848 265 N CB -0.785 37.700 38.487 -0.004 0.000 1.038 265 N HN 0.689 nan 8.380 nan 0.000 0.423 266 T N -0.781 113.779 114.554 0.010 0.000 2.803 266 T HA -0.133 4.217 4.350 0.000 0.000 0.269 266 T C 2.006 176.720 174.700 0.023 0.000 1.052 266 T CA 1.102 63.216 62.100 0.023 0.000 1.136 266 T CB -0.103 68.785 68.868 0.032 0.000 0.864 266 T HN -0.076 nan 8.240 nan 0.000 0.467 267 M N 1.850 121.461 119.600 0.017 0.000 2.101 267 M HA 0.186 4.666 4.480 0.000 0.000 0.259 267 M C 3.175 179.484 176.300 0.015 0.000 1.083 267 M CA 2.359 57.670 55.300 0.019 0.000 1.114 267 M CB -1.286 31.321 32.600 0.013 0.000 1.281 267 M HN 0.386 nan 8.290 nan 0.000 0.422 268 R N 0.149 120.654 120.500 0.009 0.000 2.226 268 R HA 0.049 4.389 4.340 0.000 0.000 0.246 268 R C 1.701 178.007 176.300 0.010 0.000 1.161 268 R CA 1.895 57.999 56.100 0.007 0.000 0.997 268 R CB -2.218 28.084 30.300 0.003 0.000 0.870 268 R HN 0.962 nan 8.270 nan 0.000 0.465 269 G N -1.476 107.333 108.800 0.014 0.000 2.131 269 G HA2 -0.184 3.776 3.960 0.000 0.000 0.201 269 G HA3 -0.184 3.776 3.960 0.000 0.000 0.201 269 G C 0.905 175.814 174.900 0.016 0.000 1.000 269 G CA 0.318 45.427 45.100 0.016 0.000 0.680 269 G HN 0.504 nan 8.290 nan 0.000 0.514 270 I N -0.438 120.140 120.570 0.014 0.000 2.277 270 I HA 0.136 4.306 4.170 0.000 0.000 0.243 270 I C 1.163 177.291 176.117 0.019 0.000 1.094 270 I CA 1.757 63.065 61.300 0.012 0.000 1.393 270 I CB 0.067 38.071 38.000 0.006 0.000 1.078 270 I HN 0.469 nan 8.210 nan 0.000 0.417 271 V N -1.430 118.498 119.914 0.022 0.000 2.674 271 V HA 0.315 4.435 4.120 0.000 0.000 0.279 271 V C -0.705 175.412 176.094 0.037 0.000 1.051 271 V CA -1.148 61.171 62.300 0.032 0.000 0.912 271 V CB 0.770 32.610 31.823 0.028 0.000 1.044 271 V HN 0.092 nan 8.190 nan 0.000 0.464 272 K N 3.343 123.769 120.400 0.044 0.000 2.351 272 K HA 0.611 4.931 4.320 0.000 0.000 0.287 272 K C -0.463 176.170 176.600 0.056 0.000 1.068 272 K CA 0.140 56.455 56.287 0.047 0.000 0.998 272 K CB 1.057 33.584 32.500 0.044 0.000 0.968 272 K HN 0.683 nan 8.250 nan 0.000 0.464 273 V N 0.688 120.636 119.914 0.057 0.000 3.181 273 V HA 0.852 4.972 4.120 0.000 0.000 0.307 273 V C -1.022 175.115 176.094 0.072 0.000 1.310 273 V CA -1.049 61.290 62.300 0.065 0.000 1.067 273 V CB 2.069 33.927 31.823 0.057 0.000 1.081 273 V HN 0.848 nan 8.190 nan 0.000 0.453 274 A N 0.128 122.997 122.820 0.082 0.000 2.489 274 A HA 1.008 5.328 4.320 0.000 0.000 0.293 274 A C -1.232 176.416 177.584 0.107 0.000 1.004 274 A CA 0.019 52.116 52.037 0.101 0.000 0.626 274 A CB 0.966 20.056 19.000 0.150 0.000 1.345 274 A HN 2.487 nan 8.150 nan 0.000 0.447 275 A N -0.805 122.089 122.820 0.123 0.000 2.606 275 A HA 0.951 5.271 4.320 0.000 0.000 0.293 275 A C -0.834 176.842 177.584 0.154 0.000 1.082 275 A CA -0.012 52.099 52.037 0.122 0.000 0.685 275 A CB 1.202 20.254 19.000 0.087 0.000 1.284 275 A HN 2.426 nan 8.150 nan 0.000 0.408 276 V N -1.138 118.871 119.914 0.158 0.000 2.888 276 V HA 0.680 4.800 4.120 0.000 0.000 0.309 276 V C -0.225 175.943 176.094 0.124 0.000 1.114 276 V CA -0.952 61.450 62.300 0.171 0.000 0.940 276 V CB 1.379 33.344 31.823 0.238 0.000 1.021 276 V HN 1.157 nan 8.190 nan 0.000 0.426 277 K N 2.468 122.906 120.400 0.063 0.000 2.344 277 K HA 0.535 4.855 4.320 0.000 0.000 0.260 277 K C 0.674 177.218 176.600 -0.093 0.000 0.988 277 K CA 0.499 56.783 56.287 -0.005 0.000 0.909 277 K CB 0.931 33.416 32.500 -0.025 0.000 0.968 277 K HN 1.245 nan 8.250 nan 0.000 0.505 278 A N 3.627 126.378 122.820 -0.114 0.000 2.256 278 A HA 0.209 4.529 4.320 0.000 0.000 0.276 278 A C -1.778 175.585 177.584 -0.370 0.000 1.259 278 A CA -0.983 50.934 52.037 -0.201 0.000 0.813 278 A CB -0.690 18.253 19.000 -0.096 0.000 1.200 278 A HN 0.728 nan 8.150 nan 0.000 0.506 279 P HA -0.037 nan 4.420 nan 0.000 0.207 279 P C 1.140 178.331 177.300 -0.181 0.000 0.938 279 P CA 2.264 65.165 63.100 -0.331 0.000 0.948 279 P CB 0.030 31.629 31.700 -0.169 0.000 0.643 280 G N -2.960 105.795 108.800 -0.076 0.000 2.607 280 G HA2 0.177 4.137 3.960 0.000 0.000 0.162 280 G HA3 0.177 4.137 3.960 0.000 0.000 0.162 280 G C -0.598 174.339 174.900 0.062 0.000 1.583 280 G CA -0.009 45.089 45.100 -0.004 0.000 0.779 280 G HN 0.242 nan 8.290 nan 0.000 0.747 281 F N 2.497 122.418 119.950 -0.049 0.000 2.403 281 F HA 0.550 5.077 4.527 0.000 0.000 0.320 281 F C 1.599 177.376 175.800 -0.038 0.000 1.176 281 F CA 0.189 58.166 58.000 -0.039 0.000 1.206 281 F CB 1.344 40.322 39.000 -0.037 0.000 1.235 281 F HN 0.333 nan 8.300 nan 0.000 0.565 282 G N 1.743 109.781 108.800 -1.270 0.000 2.679 282 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 282 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 282 G C 1.185 175.804 174.900 -0.469 0.000 1.267 282 G CA 1.195 45.775 45.100 -0.868 0.000 0.799 282 G HN 0.739 nan 8.290 nan 0.000 0.606 283 D N 0.006 120.169 120.400 -0.394 0.000 2.221 283 D HA -0.080 4.561 4.640 0.000 0.000 0.204 283 D C 2.265 178.590 176.300 0.040 0.000 0.982 283 D CA 0.666 54.650 54.000 -0.027 0.000 0.857 283 D CB -0.057 40.839 40.800 0.159 0.000 0.934 283 D HN 0.358 nan 8.370 nan 0.000 0.475 284 R N 1.317 121.881 120.500 0.108 0.000 2.104 284 R HA -0.132 4.208 4.340 0.000 0.000 0.219 284 R C 2.575 178.882 176.300 0.012 0.000 1.150 284 R CA 1.286 57.438 56.100 0.088 0.000 0.900 284 R CB -0.114 30.277 30.300 0.152 0.000 0.804 284 R HN 0.066 nan 8.270 nan 0.000 0.448 285 R N 0.973 121.461 120.500 -0.020 0.000 2.162 285 R HA -0.237 4.104 4.340 0.000 0.000 0.245 285 R C 2.166 178.446 176.300 -0.033 0.000 1.129 285 R CA 2.336 58.408 56.100 -0.047 0.000 0.940 285 R CB -0.843 29.409 30.300 -0.079 0.000 0.875 285 R HN 0.297 nan 8.270 nan 0.000 0.437 286 K N 0.719 121.088 120.400 -0.052 0.000 2.059 286 K HA -0.150 4.170 4.320 0.000 0.000 0.212 286 K C 2.413 179.004 176.600 -0.014 0.000 1.050 286 K CA 1.759 58.023 56.287 -0.039 0.000 0.927 286 K CB -0.403 32.059 32.500 -0.062 0.000 0.714 286 K HN 0.421 nan 8.250 nan 0.000 0.447 287 A N 1.086 123.900 122.820 -0.009 0.000 2.024 287 A HA -0.122 4.198 4.320 0.000 0.000 0.220 287 A C 1.303 178.896 177.584 0.015 0.000 1.164 287 A CA 1.254 53.294 52.037 0.005 0.000 0.643 287 A CB -0.359 18.648 19.000 0.011 0.000 0.806 287 A HN 0.244 nan 8.150 nan 0.000 0.451 288 M N -0.064 119.548 119.600 0.019 0.000 2.741 288 M HA 0.461 4.941 4.480 0.000 0.000 0.283 288 M C -0.150 176.183 176.300 0.054 0.000 1.176 288 M CA 0.086 55.411 55.300 0.041 0.000 1.139 288 M CB 0.676 33.306 32.600 0.051 0.000 1.234 288 M HN 0.265 nan 8.290 nan 0.000 0.497 289 L N -0.979 120.272 121.223 0.046 0.000 1.998 289 L HA 0.030 4.370 4.340 0.000 0.000 0.194 289 L C 1.619 178.514 176.870 0.042 0.000 1.198 289 L CA 0.062 54.934 54.840 0.052 0.000 1.134 289 L CB -0.218 41.863 42.059 0.036 0.000 2.366 289 L HN 0.346 nan 8.230 nan 0.000 0.504 290 Q N 1.814 121.632 119.800 0.029 0.000 2.082 290 Q HA -0.280 4.060 4.340 0.000 0.000 0.211 290 Q C 1.376 177.392 176.000 0.027 0.000 1.002 290 Q CA 2.572 58.389 55.803 0.024 0.000 0.868 290 Q CB -0.914 27.835 28.738 0.017 0.000 0.931 290 Q HN 0.718 nan 8.270 nan 0.000 0.414 291 D N 0.743 121.161 120.400 0.029 0.000 2.127 291 D HA -0.224 4.416 4.640 0.000 0.000 0.190 291 D C 1.705 178.024 176.300 0.031 0.000 1.000 291 D CA 1.749 55.766 54.000 0.029 0.000 0.839 291 D CB -0.654 40.167 40.800 0.035 0.000 0.955 291 D HN 0.336 nan 8.370 nan 0.000 0.446 292 I N 1.071 121.667 120.570 0.045 0.000 2.069 292 I HA -0.337 3.833 4.170 0.000 0.000 0.237 292 I C 2.719 178.856 176.117 0.034 0.000 1.053 292 I CA 1.518 62.845 61.300 0.044 0.000 1.311 292 I CB -0.736 37.310 38.000 0.076 0.000 1.030 292 I HN 0.178 nan 8.210 nan 0.000 0.398 293 A N 1.389 124.232 122.820 0.039 0.000 1.837 293 A HA -0.317 4.003 4.320 0.000 0.000 0.216 293 A C 2.475 180.076 177.584 0.028 0.000 1.210 293 A CA 3.574 55.632 52.037 0.035 0.000 0.632 293 A CB -1.651 17.369 19.000 0.034 0.000 0.843 293 A HN 0.569 nan 8.150 nan 0.000 0.448 294 T N -1.118 113.451 114.554 0.024 0.000 2.718 294 T HA -0.290 4.060 4.350 0.000 0.000 0.266 294 T C 1.775 176.484 174.700 0.015 0.000 1.033 294 T CA 1.852 63.963 62.100 0.019 0.000 1.151 294 T CB -0.847 68.031 68.868 0.016 0.000 0.853 294 T HN 0.398 nan 8.240 nan 0.000 0.466 295 L N 1.593 122.824 121.223 0.014 0.000 1.961 295 L HA -0.099 4.241 4.340 0.000 0.000 0.210 295 L C 2.943 179.815 176.870 0.004 0.000 1.072 295 L CA 2.316 57.160 54.840 0.007 0.000 0.749 295 L CB -0.883 41.178 42.059 0.004 0.000 0.889 295 L HN 0.575 nan 8.230 nan 0.000 0.432 296 T N -2.632 111.926 114.554 0.006 0.000 3.113 296 T HA 0.139 4.489 4.350 0.000 0.000 0.263 296 T C 1.130 175.839 174.700 0.015 0.000 1.143 296 T CA 0.401 62.503 62.100 0.003 0.000 1.090 296 T CB -0.383 68.488 68.868 0.004 0.000 0.922 296 T HN 0.744 nan 8.240 nan 0.000 0.521 297 G N 0.167 108.980 108.800 0.021 0.000 2.370 297 G HA2 0.166 4.126 3.960 0.000 0.000 0.268 297 G HA3 0.166 4.126 3.960 0.000 0.000 0.268 297 G C 0.137 175.062 174.900 0.042 0.000 1.122 297 G CA -0.375 44.742 45.100 0.028 0.000 0.963 297 G HN 1.002 nan 8.290 nan 0.000 0.500 298 G N -1.364 107.460 108.800 0.041 0.000 2.735 298 G HA2 0.806 4.766 3.960 0.000 0.000 0.301 298 G HA3 0.806 4.766 3.960 0.000 0.000 0.301 298 G C -0.423 174.498 174.900 0.035 0.000 1.279 298 G CA 0.005 45.134 45.100 0.048 0.000 1.019 298 G HN 0.709 nan 8.290 nan 0.000 0.497 299 T N 1.030 115.603 114.554 0.033 0.000 2.991 299 T HA 0.355 4.705 4.350 0.000 0.000 0.347 299 T C 0.171 174.883 174.700 0.020 0.000 1.122 299 T CA -0.222 61.892 62.100 0.022 0.000 1.062 299 T CB 0.934 69.811 68.868 0.016 0.000 1.043 299 T HN 0.391 nan 8.240 nan 0.000 0.491 300 V N 4.454 124.380 119.914 0.020 0.000 2.720 300 V HA 0.041 4.161 4.120 0.000 0.000 0.307 300 V C 0.849 176.949 176.094 0.010 0.000 1.071 300 V CA 0.109 62.419 62.300 0.018 0.000 1.199 300 V CB 0.033 31.866 31.823 0.016 0.000 0.900 300 V HN 0.755 nan 8.190 nan 0.000 0.494 301 I N 4.907 125.482 120.570 0.008 0.000 2.329 301 I HA 0.075 4.245 4.170 0.000 0.000 0.295 301 I C 1.016 177.130 176.117 -0.004 0.000 1.109 301 I CA 0.083 61.384 61.300 0.001 0.000 1.297 301 I CB 0.916 38.916 38.000 0.000 0.000 1.433 301 I HN 0.801 nan 8.210 nan 0.000 0.509 302 S N 4.729 120.426 115.700 -0.005 0.000 3.988 302 S HA -0.038 4.432 4.470 0.000 0.000 0.180 302 S C 1.342 175.935 174.600 -0.011 0.000 1.242 302 S CA -0.404 57.791 58.200 -0.009 0.000 0.947 302 S CB -0.189 63.007 63.200 -0.007 0.000 1.519 302 S HN 0.694 nan 8.310 nan 0.000 0.439 303 E N 1.856 122.048 120.200 -0.013 0.000 2.352 303 E HA -0.265 4.085 4.350 0.000 0.000 0.203 303 E C 0.963 177.553 176.600 -0.016 0.000 1.024 303 E CA 1.585 57.976 56.400 -0.015 0.000 0.842 303 E CB 0.017 29.706 29.700 -0.017 0.000 0.753 303 E HN 0.915 nan 8.360 nan 0.000 0.508 304 E N -0.947 119.242 120.200 -0.018 0.000 2.307 304 E HA 0.043 4.393 4.350 0.000 0.000 0.195 304 E C 0.979 177.570 176.600 -0.014 0.000 0.975 304 E CA 0.005 56.394 56.400 -0.018 0.000 0.878 304 E CB 0.330 30.016 29.700 -0.023 0.000 0.845 304 E HN 0.134 nan 8.360 nan 0.000 0.488 305 I N -0.274 120.289 120.570 -0.012 0.000 5.537 305 I HA 0.141 4.311 4.170 0.000 0.000 0.170 305 I C 1.638 177.750 176.117 -0.008 0.000 1.303 305 I CA -0.100 61.194 61.300 -0.009 0.000 1.660 305 I CB -0.595 37.400 38.000 -0.008 0.000 1.514 305 I HN -0.106 nan 8.210 nan 0.000 0.594 306 G N 0.961 109.757 108.800 -0.007 0.000 3.471 306 G HA2 0.463 4.423 3.960 0.000 0.000 0.254 306 G HA3 0.463 4.423 3.960 0.000 0.000 0.254 306 G C -0.132 174.764 174.900 -0.006 0.000 1.199 306 G CA 0.144 45.240 45.100 -0.006 0.000 1.683 306 G HN 0.209 nan 8.290 nan 0.000 0.625 307 M N -1.029 118.567 119.600 -0.008 0.000 2.813 307 M HA 0.496 4.976 4.480 0.000 0.000 0.270 307 M C -1.087 175.207 176.300 -0.009 0.000 1.267 307 M CA -0.715 54.580 55.300 -0.008 0.000 0.822 307 M CB 2.357 34.953 32.600 -0.007 0.000 1.671 307 M HN 0.142 nan 8.290 nan 0.000 0.468 308 E N -0.355 119.839 120.200 -0.010 0.000 2.442 308 E HA 0.459 4.809 4.350 0.000 0.000 0.271 308 E C -0.661 175.933 176.600 -0.011 0.000 1.002 308 E CA -0.941 55.453 56.400 -0.010 0.000 0.864 308 E CB 1.341 31.035 29.700 -0.010 0.000 1.573 308 E HN 0.302 nan 8.360 nan 0.000 0.456 309 L N 0.974 122.190 121.223 -0.011 0.000 1.931 309 L HA -0.235 4.105 4.340 0.000 0.000 0.242 309 L C 1.933 178.795 176.870 -0.013 0.000 1.081 309 L CA 1.784 56.618 54.840 -0.011 0.000 0.868 309 L CB -0.935 41.117 42.059 -0.011 0.000 0.912 309 L HN 0.590 nan 8.230 nan 0.000 0.427 310 E N -0.125 120.067 120.200 -0.014 0.000 2.169 310 E HA -0.221 4.129 4.350 0.000 0.000 0.202 310 E C 0.936 177.524 176.600 -0.019 0.000 1.016 310 E CA 0.882 57.271 56.400 -0.018 0.000 0.817 310 E CB -0.581 29.108 29.700 -0.018 0.000 0.736 310 E HN 0.117 nan 8.360 nan 0.000 0.462 311 K N 1.304 121.694 120.400 -0.016 0.000 1.893 311 K HA 0.059 4.379 4.320 0.000 0.000 0.231 311 K C -0.987 175.604 176.600 -0.015 0.000 1.196 311 K CA 0.902 57.180 56.287 -0.015 0.000 1.339 311 K CB -1.285 31.207 32.500 -0.012 0.000 0.907 311 K HN 0.197 nan 8.250 nan 0.000 0.351 312 A N 2.323 125.131 122.820 -0.020 0.000 2.436 312 A HA 0.203 4.524 4.320 0.000 0.000 0.295 312 A C -0.564 176.999 177.584 -0.034 0.000 0.971 312 A CA -0.802 51.221 52.037 -0.022 0.000 0.803 312 A CB 0.248 19.237 19.000 -0.018 0.000 1.045 312 A HN 0.354 nan 8.150 nan 0.000 0.363 313 T N 3.072 117.604 114.554 -0.037 0.000 2.918 313 T HA 0.463 4.813 4.350 0.000 0.000 0.283 313 T C 1.968 176.619 174.700 -0.083 0.000 1.001 313 T CA 0.109 62.176 62.100 -0.055 0.000 1.041 313 T CB 0.739 69.581 68.868 -0.043 0.000 1.028 313 T HN 1.593 nan 8.240 nan 0.000 0.511 314 L N 1.509 122.653 121.223 -0.132 0.000 2.081 314 L HA -0.156 4.184 4.340 0.000 0.000 0.212 314 L C 2.054 178.802 176.870 -0.202 0.000 1.080 314 L CA 1.720 56.414 54.840 -0.243 0.000 0.754 314 L CB -1.667 40.187 42.059 -0.342 0.000 0.893 314 L HN 0.673 nan 8.230 nan 0.000 0.433 315 E N -0.224 119.916 120.200 -0.100 0.000 2.204 315 E HA -0.208 4.142 4.350 0.000 0.000 0.195 315 E C 1.648 178.256 176.600 0.013 0.000 0.990 315 E CA 1.364 57.753 56.400 -0.018 0.000 0.821 315 E CB -1.111 28.588 29.700 -0.002 0.000 0.750 315 E HN 0.592 nan 8.360 nan 0.000 0.477 316 D N 0.900 121.295 120.400 -0.009 0.000 2.182 316 D HA -0.091 4.549 4.640 0.000 0.000 0.201 316 D C 0.761 177.083 176.300 0.037 0.000 0.986 316 D CA 0.638 54.644 54.000 0.010 0.000 0.847 316 D CB -0.115 40.682 40.800 -0.004 0.000 0.942 316 D HN 0.264 nan 8.370 nan 0.000 0.467 317 L N 0.419 121.668 121.223 0.044 0.000 2.483 317 L HA 0.157 4.497 4.340 0.000 0.000 0.277 317 L C 1.358 178.329 176.870 0.168 0.000 1.248 317 L CA -0.089 54.822 54.840 0.117 0.000 0.825 317 L CB 0.235 42.391 42.059 0.162 0.000 1.096 317 L HN -0.085 nan 8.230 nan 0.000 0.512 318 G N 0.225 109.119 108.800 0.156 0.000 2.461 318 G HA2 0.609 4.569 3.960 0.000 0.000 0.329 318 G HA3 0.609 4.569 3.960 0.000 0.000 0.329 318 G C -1.220 173.736 174.900 0.094 0.000 1.170 318 G CA -0.405 44.759 45.100 0.107 0.000 0.935 318 G HN 0.496 nan 8.290 nan 0.000 0.492 319 Q N -0.983 118.823 119.800 0.010 0.000 2.356 319 Q HA 0.730 5.070 4.340 0.000 0.000 0.270 319 Q C -0.355 175.592 176.000 -0.088 0.000 1.058 319 Q CA -0.376 55.365 55.803 -0.104 0.000 0.802 319 Q CB 2.367 31.008 28.738 -0.161 0.000 1.303 319 Q HN 0.880 nan 8.270 nan 0.000 0.444 320 A N 1.360 124.111 122.820 -0.115 0.000 2.498 320 A HA 0.516 4.836 4.320 0.000 0.000 0.298 320 A C 0.005 177.530 177.584 -0.097 0.000 1.075 320 A CA -0.733 51.252 52.037 -0.086 0.000 0.714 320 A CB 1.181 20.140 19.000 -0.068 0.000 1.299 320 A HN 0.671 nan 8.150 nan 0.000 0.407 321 K N -0.025 120.330 120.400 -0.076 0.000 2.001 321 K HA -0.160 4.160 4.320 0.000 0.000 0.223 321 K C 1.171 177.728 176.600 -0.072 0.000 1.055 321 K CA 2.134 58.378 56.287 -0.070 0.000 0.965 321 K CB 0.017 32.484 32.500 -0.054 0.000 0.730 321 K HN 0.662 nan 8.250 nan 0.000 0.449 322 R N -1.005 119.457 120.500 -0.064 0.000 3.014 322 R HA 0.338 4.678 4.340 0.000 0.000 0.262 322 R C -1.852 174.414 176.300 -0.057 0.000 1.066 322 R CA -0.524 55.542 56.100 -0.056 0.000 0.939 322 R CB 1.532 31.804 30.300 -0.045 0.000 1.372 322 R HN 0.058 nan 8.270 nan 0.000 0.431 323 V N -1.585 118.299 119.914 -0.049 0.000 3.188 323 V HA 0.802 4.922 4.120 0.000 0.000 0.305 323 V C -1.572 174.489 176.094 -0.054 0.000 1.232 323 V CA -0.717 61.548 62.300 -0.058 0.000 1.043 323 V CB 2.135 33.928 31.823 -0.050 0.000 1.068 323 V HN 0.417 nan 8.190 nan 0.000 0.439 324 V N 3.179 123.051 119.914 -0.071 0.000 2.612 324 V HA 0.694 4.814 4.120 0.000 0.000 0.301 324 V C -0.972 175.066 176.094 -0.093 0.000 1.059 324 V CA -0.074 62.183 62.300 -0.072 0.000 0.886 324 V CB 1.370 33.153 31.823 -0.068 0.000 1.007 324 V HN 0.844 nan 8.190 nan 0.000 0.426 325 I N 5.047 125.549 120.570 -0.113 0.000 2.934 325 I HA 0.678 4.848 4.170 0.000 0.000 0.306 325 I C -0.043 175.892 176.117 -0.304 0.000 1.110 325 I CA -0.331 60.865 61.300 -0.173 0.000 1.019 325 I CB 2.378 40.289 38.000 -0.148 0.000 1.227 325 I HN 0.781 nan 8.210 nan 0.000 0.434 326 N N 1.764 120.242 118.700 -0.369 0.000 3.439 326 N HA 0.350 5.090 4.740 0.000 0.000 0.343 326 N C -0.207 174.975 175.510 -0.547 0.000 1.597 326 N CA -0.681 52.108 53.050 -0.435 0.000 0.733 326 N CB 0.689 39.061 38.487 -0.191 0.000 1.973 326 N HN 0.227 nan 8.380 nan 0.000 0.646 327 K N -0.361 119.885 120.400 -0.255 0.000 2.487 327 K HA 0.208 4.528 4.320 0.000 0.000 0.192 327 K C -0.260 176.360 176.600 0.033 0.000 1.027 327 K CA 0.734 57.023 56.287 0.002 0.000 1.054 327 K CB 0.105 32.682 32.500 0.128 0.000 0.824 327 K HN 0.415 nan 8.250 nan 0.000 0.510 328 D N -1.384 119.007 120.400 -0.014 0.000 2.401 328 D HA 0.070 4.710 4.640 0.000 0.000 0.269 328 D C -0.198 176.132 176.300 0.050 0.000 1.117 328 D CA 0.358 54.375 54.000 0.028 0.000 0.829 328 D CB 1.170 41.984 40.800 0.024 0.000 1.350 328 D HN -0.070 nan 8.370 nan 0.000 0.529 329 T N 0.080 114.647 114.554 0.022 0.000 2.896 329 T HA 0.562 4.912 4.350 0.000 0.000 0.297 329 T C -0.606 174.109 174.700 0.026 0.000 1.108 329 T CA -0.330 61.810 62.100 0.067 0.000 1.004 329 T CB 2.796 71.684 68.868 0.033 0.000 1.159 329 T HN -0.282 nan 8.240 nan 0.000 0.499 330 T N 1.846 116.422 114.554 0.035 0.000 2.900 330 T HA 0.783 5.133 4.350 0.000 0.000 0.295 330 T C -0.975 173.546 174.700 -0.298 0.000 1.044 330 T CA -0.655 61.373 62.100 -0.121 0.000 0.995 330 T CB 1.885 70.710 68.868 -0.072 0.000 1.072 330 T HN 0.627 nan 8.240 nan 0.000 0.473 331 T N 1.988 116.394 114.554 -0.248 0.000 3.041 331 T HA 0.489 4.839 4.350 0.000 0.000 0.321 331 T C -0.774 173.817 174.700 -0.182 0.000 1.184 331 T CA -0.574 61.386 62.100 -0.232 0.000 1.050 331 T CB 0.999 69.782 68.868 -0.142 0.000 1.159 331 T HN 0.469 nan 8.240 nan 0.000 0.469 332 I N 3.442 123.906 120.570 -0.178 0.000 2.321 332 I HA 0.328 4.498 4.170 0.000 0.000 0.291 332 I C 1.414 177.476 176.117 -0.091 0.000 0.998 332 I CA -0.672 60.553 61.300 -0.124 0.000 1.227 332 I CB 1.276 39.206 38.000 -0.117 0.000 1.368 332 I HN 0.702 nan 8.210 nan 0.000 0.466 333 I N 3.630 124.155 120.570 -0.074 0.000 2.127 333 I HA -0.180 3.990 4.170 0.000 0.000 0.241 333 I C 0.368 176.452 176.117 -0.054 0.000 1.075 333 I CA 1.660 62.925 61.300 -0.060 0.000 1.334 333 I CB -0.001 37.967 38.000 -0.053 0.000 1.040 333 I HN 0.655 nan 8.210 nan 0.000 0.405 334 D N -0.232 120.135 120.400 -0.054 0.000 2.219 334 D HA 0.171 4.811 4.640 0.000 0.000 0.191 334 D C -0.499 175.772 176.300 -0.047 0.000 1.272 334 D CA -0.085 53.887 54.000 -0.046 0.000 0.873 334 D CB 0.739 41.515 40.800 -0.039 0.000 1.730 334 D HN 0.134 nan 8.370 nan 0.000 0.519 335 G N 2.203 110.977 108.800 -0.042 0.000 2.448 335 G HA2 0.399 4.359 3.960 0.000 0.000 0.309 335 G HA3 0.399 4.359 3.960 0.000 0.000 0.309 335 G C 0.512 175.396 174.900 -0.027 0.000 1.027 335 G CA -0.356 44.722 45.100 -0.036 0.000 1.104 335 G HN 0.380 nan 8.290 nan 0.000 0.428 336 V N 2.390 122.285 119.914 -0.032 0.000 2.479 336 V HA 0.338 4.458 4.120 0.000 0.000 0.284 336 V C 1.117 177.205 176.094 -0.011 0.000 0.981 336 V CA 0.993 63.279 62.300 -0.023 0.000 1.139 336 V CB -0.158 31.648 31.823 -0.029 0.000 0.947 336 V HN 0.855 nan 8.190 nan 0.000 0.468 337 G N 3.791 112.587 108.800 -0.008 0.000 2.608 337 G HA2 0.468 4.428 3.960 0.000 0.000 0.285 337 G HA3 0.468 4.428 3.960 0.000 0.000 0.285 337 G C -0.725 174.174 174.900 -0.001 0.000 1.407 337 G CA -0.752 44.348 45.100 -0.001 0.000 1.276 337 G HN 0.656 nan 8.290 nan 0.000 0.587 338 E N 1.374 121.575 120.200 0.001 0.000 2.760 338 E HA -0.091 4.259 4.350 0.000 0.000 0.268 338 E C 0.521 177.122 176.600 0.001 0.000 0.935 338 E CA 0.400 56.800 56.400 0.001 0.000 0.960 338 E CB 1.114 30.816 29.700 0.003 0.000 0.931 338 E HN 0.516 nan 8.360 nan 0.000 0.483 339 E N 2.095 122.295 120.200 0.000 0.000 2.204 339 E HA -0.180 4.170 4.350 0.000 0.000 0.194 339 E C 1.842 178.443 176.600 0.002 0.000 0.989 339 E CA 1.151 57.551 56.400 0.000 0.000 0.824 339 E CB -0.250 29.449 29.700 -0.001 0.000 0.756 339 E HN 0.612 nan 8.360 nan 0.000 0.477 340 A N 1.148 123.969 122.820 0.002 0.000 1.917 340 A HA -0.219 4.101 4.320 0.000 0.000 0.219 340 A C 2.361 179.948 177.584 0.004 0.000 1.182 340 A CA 2.270 54.309 52.037 0.003 0.000 0.633 340 A CB -0.852 18.150 19.000 0.003 0.000 0.819 340 A HN 0.315 nan 8.150 nan 0.000 0.448 341 A N -0.264 122.559 122.820 0.005 0.000 1.872 341 A HA 0.037 4.357 4.320 0.000 0.000 0.214 341 A C 2.115 179.702 177.584 0.006 0.000 1.187 341 A CA 1.274 53.315 52.037 0.006 0.000 0.614 341 A CB -0.570 18.434 19.000 0.007 0.000 0.826 341 A HN 0.490 nan 8.150 nan 0.000 0.442 342 I N -0.622 119.950 120.570 0.004 0.000 2.045 342 I HA -0.332 3.838 4.170 0.000 0.000 0.233 342 I C 2.678 178.798 176.117 0.005 0.000 1.048 342 I CA 1.811 63.113 61.300 0.004 0.000 1.313 342 I CB -0.713 37.288 38.000 0.001 0.000 1.043 342 I HN 0.255 nan 8.210 nan 0.000 0.393 343 Q N 1.043 120.845 119.800 0.004 0.000 2.248 343 Q HA -0.157 4.184 4.340 0.000 0.000 0.208 343 Q C 2.085 178.088 176.000 0.005 0.000 0.984 343 Q CA 1.721 57.526 55.803 0.004 0.000 0.875 343 Q CB -0.944 27.796 28.738 0.003 0.000 0.910 343 Q HN 0.676 nan 8.270 nan 0.000 0.433 344 G N 0.115 108.918 108.800 0.005 0.000 2.434 344 G HA2 -0.252 3.708 3.960 0.000 0.000 0.214 344 G HA3 -0.252 3.708 3.960 0.000 0.000 0.214 344 G C 1.369 176.273 174.900 0.007 0.000 1.202 344 G CA 0.223 45.327 45.100 0.006 0.000 0.788 344 G HN 0.141 nan 8.290 nan 0.000 0.539 345 R N 0.171 120.676 120.500 0.008 0.000 2.303 345 R HA -0.006 4.334 4.340 0.000 0.000 0.225 345 R C 2.362 178.667 176.300 0.010 0.000 1.114 345 R CA 0.525 56.631 56.100 0.009 0.000 1.007 345 R CB -0.449 29.858 30.300 0.011 0.000 0.861 345 R HN 0.410 nan 8.270 nan 0.000 0.471 346 V N -0.435 119.484 119.914 0.008 0.000 2.492 346 V HA 0.005 4.125 4.120 0.000 0.000 0.241 346 V C 2.416 178.515 176.094 0.007 0.000 1.041 346 V CA 1.183 63.488 62.300 0.008 0.000 1.057 346 V CB -0.679 31.148 31.823 0.006 0.000 0.711 346 V HN 0.214 nan 8.190 nan 0.000 0.468 347 A N 1.617 124.441 122.820 0.007 0.000 1.869 347 A HA -0.359 3.961 4.320 0.000 0.000 0.218 347 A C 2.104 179.692 177.584 0.007 0.000 1.203 347 A CA 2.676 54.717 52.037 0.006 0.000 0.638 347 A CB -0.825 18.178 19.000 0.005 0.000 0.831 347 A HN 0.744 nan 8.150 nan 0.000 0.450 348 Q N 0.108 119.912 119.800 0.007 0.000 2.508 348 Q HA 0.049 4.389 4.340 0.000 0.000 0.214 348 Q C 1.266 177.271 176.000 0.008 0.000 0.979 348 Q CA 1.666 57.474 55.803 0.007 0.000 0.911 348 Q CB -0.812 27.930 28.738 0.007 0.000 0.969 348 Q HN 0.720 nan 8.270 nan 0.000 0.504 349 I N -0.346 120.229 120.570 0.008 0.000 3.419 349 I HA -0.013 4.157 4.170 0.000 0.000 0.286 349 I C 1.639 177.761 176.117 0.009 0.000 1.268 349 I CA -0.112 61.194 61.300 0.009 0.000 1.414 349 I CB -0.081 37.925 38.000 0.010 0.000 1.074 349 I HN 0.136 nan 8.210 nan 0.000 0.457 350 R N 0.799 121.304 120.500 0.008 0.000 2.159 350 R HA -0.206 4.134 4.340 0.000 0.000 0.237 350 R C 2.083 178.388 176.300 0.008 0.000 1.131 350 R CA 1.204 57.309 56.100 0.008 0.000 0.982 350 R CB -0.511 29.793 30.300 0.007 0.000 0.868 350 R HN 0.373 nan 8.270 nan 0.000 0.453 351 Q N 0.996 120.800 119.800 0.008 0.000 2.123 351 Q HA -0.035 4.305 4.340 0.000 0.000 0.196 351 Q C 1.860 177.865 176.000 0.008 0.000 0.958 351 Q CA 1.363 57.170 55.803 0.008 0.000 0.841 351 Q CB 0.022 28.764 28.738 0.007 0.000 0.915 351 Q HN 0.358 nan 8.270 nan 0.000 0.455 352 Q N 0.129 119.934 119.800 0.008 0.000 2.061 352 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 352 Q C 2.011 178.017 176.000 0.010 0.000 0.984 352 Q CA 1.740 57.547 55.803 0.008 0.000 0.846 352 Q CB -0.298 28.445 28.738 0.008 0.000 0.902 352 Q HN 0.413 nan 8.270 nan 0.000 0.421 353 I N 1.485 122.062 120.570 0.011 0.000 2.082 353 I HA -0.281 3.889 4.170 0.000 0.000 0.221 353 I C 1.024 177.149 176.117 0.014 0.000 1.010 353 I CA 1.083 62.391 61.300 0.012 0.000 1.322 353 I CB -0.703 37.303 38.000 0.011 0.000 1.044 353 I HN 0.337 nan 8.210 nan 0.000 0.384 354 E N 2.728 122.935 120.200 0.012 0.000 2.175 354 E HA -0.032 4.318 4.350 0.000 0.000 0.247 354 E C -0.353 176.255 176.600 0.013 0.000 1.259 354 E CA 0.195 56.603 56.400 0.013 0.000 0.969 354 E CB -0.179 29.528 29.700 0.012 0.000 1.051 354 E HN 0.262 nan 8.360 nan 0.000 0.448 355 E N 2.140 122.349 120.200 0.016 0.000 2.293 355 E HA 0.425 4.775 4.350 0.000 0.000 0.270 355 E C -0.348 176.263 176.600 0.018 0.000 0.879 355 E CA -0.600 55.810 56.400 0.015 0.000 0.756 355 E CB 1.602 31.311 29.700 0.014 0.000 1.208 355 E HN 0.348 nan 8.360 nan 0.000 0.428 356 A N 2.804 125.634 122.820 0.017 0.000 2.258 356 A HA 0.053 4.373 4.320 0.000 0.000 0.206 356 A C 1.027 178.624 177.584 0.022 0.000 1.222 356 A CA 1.161 53.210 52.037 0.019 0.000 0.822 356 A CB -0.398 18.611 19.000 0.016 0.000 0.804 356 A HN 0.605 nan 8.150 nan 0.000 0.483 357 T N -2.059 112.509 114.554 0.024 0.000 3.046 357 T HA 0.059 4.409 4.350 0.000 0.000 0.242 357 T C 1.601 176.328 174.700 0.044 0.000 1.018 357 T CA 0.960 63.079 62.100 0.031 0.000 1.131 357 T CB 0.069 68.952 68.868 0.025 0.000 0.904 357 T HN 0.664 nan 8.240 nan 0.000 0.459 358 S N 1.069 116.794 115.700 0.041 0.000 3.535 358 S HA -0.302 4.168 4.470 0.000 0.000 0.485 358 S C 0.256 174.895 174.600 0.066 0.000 1.332 358 S CA 2.050 60.278 58.200 0.047 0.000 3.441 358 S CB -1.769 61.456 63.200 0.042 0.000 1.904 358 S HN 0.674 nan 8.310 nan 0.000 0.486 359 D N 0.187 120.631 120.400 0.073 0.000 2.339 359 D HA 0.240 4.880 4.640 0.000 0.000 0.256 359 D C 0.720 177.132 176.300 0.186 0.000 1.214 359 D CA 0.569 54.624 54.000 0.091 0.000 0.877 359 D CB 0.314 41.150 40.800 0.060 0.000 1.111 359 D HN 0.592 nan 8.370 nan 0.000 0.478 360 Y N 2.739 123.041 120.300 0.004 0.000 4.539 360 Y HA -0.350 4.200 4.550 0.000 0.000 0.310 360 Y C 0.798 176.699 175.900 0.001 0.000 1.063 360 Y CA 1.592 59.691 58.100 -0.000 0.000 1.767 360 Y CB -1.615 36.841 38.460 -0.007 0.000 0.963 360 Y HN 0.612 nan 8.280 nan 0.000 0.425 361 D N -0.266 120.211 120.400 0.129 0.000 2.306 361 D HA 0.066 4.706 4.640 0.000 0.000 0.239 361 D C 1.739 178.063 176.300 0.039 0.000 1.105 361 D CA 1.452 55.472 54.000 0.034 0.000 0.950 361 D CB -0.192 40.624 40.800 0.028 0.000 1.036 361 D HN 0.342 nan 8.370 nan 0.000 0.428 362 R N 0.444 120.970 120.500 0.043 0.000 2.421 362 R HA -0.027 4.314 4.340 0.000 0.000 0.208 362 R C 1.534 177.859 176.300 0.042 0.000 1.103 362 R CA 0.626 56.747 56.100 0.035 0.000 1.065 362 R CB -0.197 30.122 30.300 0.031 0.000 0.839 362 R HN 0.504 nan 8.270 nan 0.000 0.480 363 E N 1.117 121.355 120.200 0.065 0.000 2.034 363 E HA -0.053 4.297 4.350 0.000 0.000 0.192 363 E C 1.423 178.062 176.600 0.064 0.000 0.963 363 E CA 0.477 56.920 56.400 0.072 0.000 0.831 363 E CB 0.003 29.776 29.700 0.121 0.000 0.801 363 E HN 0.174 nan 8.360 nan 0.000 0.463 364 K N 1.126 121.574 120.400 0.079 0.000 2.360 364 K HA -0.074 4.246 4.320 0.000 0.000 0.201 364 K C 2.147 178.767 176.600 0.034 0.000 1.046 364 K CA 0.471 56.792 56.287 0.057 0.000 0.945 364 K CB -0.020 32.503 32.500 0.038 0.000 0.750 364 K HN 0.118 nan 8.250 nan 0.000 0.464 365 L N 0.745 121.985 121.223 0.028 0.000 1.982 365 L HA -0.222 4.118 4.340 0.000 0.000 0.206 365 L C 1.970 178.854 176.870 0.023 0.000 1.078 365 L CA 1.416 56.268 54.840 0.020 0.000 0.749 365 L CB -0.122 41.947 42.059 0.017 0.000 0.894 365 L HN 0.068 nan 8.230 nan 0.000 0.436 366 Q N 0.157 119.970 119.800 0.022 0.000 2.376 366 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 366 Q C 1.714 177.726 176.000 0.020 0.000 0.986 366 Q CA 1.552 57.366 55.803 0.018 0.000 0.886 366 Q CB -0.294 28.452 28.738 0.014 0.000 0.927 366 Q HN 0.558 nan 8.270 nan 0.000 0.457 367 E N 0.300 120.516 120.200 0.027 0.000 2.001 367 E HA -0.245 4.105 4.350 0.000 0.000 0.195 367 E C 2.016 178.636 176.600 0.032 0.000 1.002 367 E CA 1.051 57.469 56.400 0.031 0.000 0.819 367 E CB -0.091 29.634 29.700 0.041 0.000 0.769 367 E HN 0.243 nan 8.360 nan 0.000 0.454 368 R N 0.329 120.850 120.500 0.036 0.000 2.103 368 R HA -0.165 4.175 4.340 0.000 0.000 0.242 368 R C 2.308 178.624 176.300 0.027 0.000 1.142 368 R CA 1.663 57.786 56.100 0.038 0.000 0.960 368 R CB -0.402 29.922 30.300 0.039 0.000 0.858 368 R HN 0.190 nan 8.270 nan 0.000 0.439 369 V N 1.143 121.070 119.914 0.022 0.000 2.324 369 V HA -0.294 3.826 4.120 0.000 0.000 0.250 369 V C 2.508 178.610 176.094 0.013 0.000 1.060 369 V CA 2.096 64.405 62.300 0.016 0.000 1.042 369 V CB -0.834 30.997 31.823 0.014 0.000 0.650 369 V HN 0.563 nan 8.190 nan 0.000 0.450 370 A N -0.851 121.977 122.820 0.014 0.000 2.016 370 A HA -0.112 4.208 4.320 0.000 0.000 0.217 370 A C 2.252 179.841 177.584 0.009 0.000 1.162 370 A CA 1.324 53.367 52.037 0.010 0.000 0.662 370 A CB -0.258 18.748 19.000 0.010 0.000 0.812 370 A HN 0.559 nan 8.150 nan 0.000 0.450 371 K N -0.459 119.950 120.400 0.014 0.000 2.314 371 K HA 0.253 4.573 4.320 0.000 0.000 0.198 371 K C 0.798 177.401 176.600 0.006 0.000 1.045 371 K CA 0.253 56.547 56.287 0.011 0.000 0.988 371 K CB -0.010 32.505 32.500 0.025 0.000 0.783 371 K HN 0.388 nan 8.250 nan 0.000 0.484 372 L N 0.122 121.351 121.223 0.011 0.000 2.660 372 L HA 0.105 4.445 4.340 0.000 0.000 0.238 372 L C 1.039 177.911 176.870 0.003 0.000 1.161 372 L CA 0.096 54.941 54.840 0.008 0.000 0.937 372 L CB -0.038 42.029 42.059 0.013 0.000 1.122 372 L HN 0.192 nan 8.230 nan 0.000 0.435 373 A N -1.531 121.289 122.820 -0.000 0.000 3.421 373 A HA 0.152 4.472 4.320 0.000 0.000 0.192 373 A C 1.125 178.706 177.584 -0.004 0.000 1.395 373 A CA 0.250 52.286 52.037 -0.002 0.000 1.256 373 A CB -1.073 17.927 19.000 -0.000 0.000 0.943 373 A HN 0.282 nan 8.150 nan 0.000 0.399 374 G N -0.125 108.674 108.800 -0.001 0.000 2.679 374 G HA2 0.551 4.511 3.960 0.000 0.000 0.202 374 G HA3 0.551 4.511 3.960 0.000 0.000 0.202 374 G C 0.520 175.418 174.900 -0.004 0.000 1.566 374 G CA 0.303 45.401 45.100 -0.002 0.000 1.074 374 G HN 1.657 nan 8.290 nan 0.000 0.564 375 G N -2.369 106.430 108.800 -0.003 0.000 2.659 375 G HA2 0.524 4.484 3.960 0.000 0.000 0.296 375 G HA3 0.524 4.484 3.960 0.000 0.000 0.296 375 G C -1.719 173.181 174.900 -0.001 0.000 1.369 375 G CA -0.321 44.776 45.100 -0.004 0.000 0.937 375 G HN 0.616 nan 8.290 nan 0.000 0.485 376 V N 0.252 120.166 119.914 -0.000 0.000 2.547 376 V HA 0.839 4.959 4.120 0.000 0.000 0.299 376 V C 0.360 176.454 176.094 0.001 0.000 1.040 376 V CA -0.373 61.929 62.300 0.003 0.000 0.913 376 V CB 1.400 33.228 31.823 0.009 0.000 0.992 376 V HN 1.257 nan 8.190 nan 0.000 0.449 377 A N 3.913 126.734 122.820 0.001 0.000 2.449 377 A HA 0.920 5.240 4.320 0.000 0.000 0.302 377 A C -1.347 176.238 177.584 0.002 0.000 1.048 377 A CA -0.543 51.494 52.037 -0.000 0.000 0.708 377 A CB 2.073 21.072 19.000 -0.002 0.000 1.274 377 A HN 0.648 nan 8.150 nan 0.000 0.410 378 V N 2.708 122.624 119.914 0.003 0.000 2.760 378 V HA 0.495 4.615 4.120 0.000 0.000 0.309 378 V C -0.635 175.462 176.094 0.004 0.000 1.077 378 V CA -0.285 62.018 62.300 0.005 0.000 0.910 378 V CB 1.877 33.704 31.823 0.007 0.000 1.008 378 V HN 0.807 nan 8.190 nan 0.000 0.424 379 I N 3.554 124.128 120.570 0.006 0.000 2.493 379 I HA 0.522 4.692 4.170 0.000 0.000 0.298 379 I C -0.316 175.806 176.117 0.008 0.000 0.998 379 I CA -0.771 60.533 61.300 0.007 0.000 1.137 379 I CB 2.082 40.087 38.000 0.008 0.000 1.310 379 I HN 0.479 nan 8.210 nan 0.000 0.445 380 K N 5.012 125.416 120.400 0.007 0.000 2.358 380 K HA 0.503 4.823 4.320 0.000 0.000 0.260 380 K C -1.106 175.498 176.600 0.007 0.000 0.956 380 K CA -0.681 55.610 56.287 0.007 0.000 0.834 380 K CB 2.375 34.879 32.500 0.005 0.000 1.102 380 K HN 0.259 nan 8.250 nan 0.000 0.431 381 V N 2.298 122.217 119.914 0.008 0.000 2.530 381 V HA 0.239 4.359 4.120 0.000 0.000 0.282 381 V C 0.830 176.928 176.094 0.006 0.000 1.048 381 V CA -0.489 61.816 62.300 0.008 0.000 0.997 381 V CB 1.238 33.066 31.823 0.010 0.000 0.987 381 V HN 0.909 nan 8.190 nan 0.000 0.477 382 G N 2.901 111.704 108.800 0.005 0.000 2.400 382 G HA2 0.706 4.666 3.960 0.000 0.000 0.301 382 G HA3 0.706 4.666 3.960 0.000 0.000 0.301 382 G C -0.515 174.386 174.900 0.003 0.000 1.154 382 G CA 0.076 45.178 45.100 0.003 0.000 0.852 382 G HN 1.327 nan 8.290 nan 0.000 0.511 383 A N 0.274 123.095 122.820 0.003 0.000 2.547 383 A HA 0.704 5.024 4.320 0.000 0.000 0.298 383 A C 0.543 178.128 177.584 0.002 0.000 1.062 383 A CA 0.351 52.389 52.037 0.002 0.000 0.748 383 A CB 0.765 19.767 19.000 0.003 0.000 1.288 383 A HN 1.764 nan 8.150 nan 0.000 0.396 384 A N 1.315 124.135 122.820 0.001 0.000 1.872 384 A HA 0.331 4.651 4.320 0.000 0.000 0.214 384 A C 1.588 179.173 177.584 0.001 0.000 1.187 384 A CA 2.465 54.502 52.037 0.001 0.000 0.614 384 A CB -0.770 18.230 19.000 -0.000 0.000 0.826 384 A HN 1.925 nan 8.150 nan 0.000 0.442 385 T N -3.857 110.697 114.554 0.001 0.000 2.888 385 T HA 0.463 4.813 4.350 0.000 0.000 0.283 385 T C 0.741 175.442 174.700 0.002 0.000 1.013 385 T CA 0.209 62.309 62.100 0.001 0.000 0.938 385 T CB 1.434 70.302 68.868 -0.001 0.000 1.298 385 T HN 0.306 nan 8.240 nan 0.000 0.580 386 E N -0.605 119.596 120.200 0.003 0.000 2.162 386 E HA 0.000 4.350 4.350 0.000 0.000 0.193 386 E C 2.005 178.607 176.600 0.004 0.000 0.953 386 E CA 0.571 56.974 56.400 0.005 0.000 0.849 386 E CB 0.085 29.789 29.700 0.007 0.000 0.810 386 E HN 0.547 nan 8.360 nan 0.000 0.470 387 V N -0.609 119.305 119.914 0.001 0.000 3.383 387 V HA -0.072 4.048 4.120 0.000 0.000 0.272 387 V C 1.632 177.725 176.094 -0.002 0.000 1.181 387 V CA 1.832 64.131 62.300 -0.002 0.000 1.171 387 V CB -0.375 31.444 31.823 -0.007 0.000 0.800 387 V HN 0.250 nan 8.190 nan 0.000 0.515 388 E N -0.201 119.999 120.200 -0.000 0.000 2.207 388 E HA -0.016 4.335 4.350 0.000 0.000 0.197 388 E C 1.995 178.596 176.600 0.002 0.000 0.914 388 E CA 0.626 57.026 56.400 -0.000 0.000 0.914 388 E CB -0.035 29.665 29.700 -0.001 0.000 0.893 388 E HN 0.430 nan 8.360 nan 0.000 0.479 389 M N 1.661 121.263 119.600 0.003 0.000 2.195 389 M HA -0.186 4.294 4.480 0.000 0.000 0.260 389 M C 1.528 177.832 176.300 0.006 0.000 1.066 389 M CA 1.600 56.903 55.300 0.005 0.000 1.089 389 M CB -0.014 32.589 32.600 0.006 0.000 1.377 389 M HN -0.058 nan 8.290 nan 0.000 0.411 390 K N -0.392 120.012 120.400 0.006 0.000 1.965 390 K HA -0.182 4.138 4.320 0.000 0.000 0.214 390 K C 1.931 178.534 176.600 0.004 0.000 1.042 390 K CA 1.710 58.001 56.287 0.007 0.000 0.950 390 K CB -0.789 31.715 32.500 0.007 0.000 0.733 390 K HN 0.321 nan 8.250 nan 0.000 0.441 391 E N 1.889 122.090 120.200 0.001 0.000 2.095 391 E HA -0.294 4.056 4.350 0.000 0.000 0.212 391 E C 1.882 178.483 176.600 0.001 0.000 1.044 391 E CA 2.214 58.614 56.400 -0.001 0.000 0.857 391 E CB -0.228 29.470 29.700 -0.003 0.000 0.764 391 E HN 0.128 nan 8.360 nan 0.000 0.462 392 K N 0.858 121.259 120.400 0.002 0.000 1.980 392 K HA -0.236 4.084 4.320 0.000 0.000 0.223 392 K C 2.162 178.766 176.600 0.008 0.000 1.052 392 K CA 2.529 58.818 56.287 0.004 0.000 0.974 392 K CB -0.665 31.838 32.500 0.004 0.000 0.734 392 K HN 0.154 nan 8.250 nan 0.000 0.447 393 K N -0.453 119.953 120.400 0.010 0.000 2.228 393 K HA -0.218 4.102 4.320 0.000 0.000 0.205 393 K C 1.732 178.343 176.600 0.018 0.000 1.045 393 K CA 1.366 57.662 56.287 0.015 0.000 0.931 393 K CB -0.284 32.225 32.500 0.014 0.000 0.727 393 K HN 0.331 nan 8.250 nan 0.000 0.458 394 A N 1.462 124.288 122.820 0.010 0.000 1.821 394 A HA -0.159 4.161 4.320 0.000 0.000 0.215 394 A C 2.012 179.598 177.584 0.004 0.000 1.214 394 A CA 1.562 53.602 52.037 0.004 0.000 0.608 394 A CB -0.615 18.383 19.000 -0.004 0.000 0.862 394 A HN 0.340 nan 8.150 nan 0.000 0.448 395 R N -0.515 119.986 120.500 0.001 0.000 2.133 395 R HA -0.157 4.183 4.340 0.000 0.000 0.247 395 R C 1.959 178.270 176.300 0.018 0.000 1.151 395 R CA 1.542 57.643 56.100 0.002 0.000 0.971 395 R CB -0.889 29.411 30.300 0.001 0.000 0.866 395 R HN 0.407 nan 8.270 nan 0.000 0.447 396 V N 1.399 121.327 119.914 0.024 0.000 2.324 396 V HA -0.289 3.831 4.120 0.000 0.000 0.250 396 V C 2.098 178.232 176.094 0.066 0.000 1.060 396 V CA 2.060 64.381 62.300 0.035 0.000 1.042 396 V CB -0.493 31.348 31.823 0.029 0.000 0.650 396 V HN 0.407 nan 8.190 nan 0.000 0.450 397 E N -0.243 120.007 120.200 0.084 0.000 2.046 397 E HA -0.196 4.154 4.350 0.000 0.000 0.190 397 E C 1.999 178.759 176.600 0.266 0.000 0.982 397 E CA 1.242 57.753 56.400 0.185 0.000 0.800 397 E CB -0.282 29.527 29.700 0.183 0.000 0.756 397 E HN 0.598 nan 8.360 nan 0.000 0.449 398 D N 1.102 121.533 120.400 0.052 0.000 2.154 398 D HA -0.249 4.391 4.640 0.000 0.000 0.190 398 D C 1.871 178.227 176.300 0.093 0.000 1.003 398 D CA 1.824 55.811 54.000 -0.021 0.000 0.849 398 D CB -0.453 40.328 40.800 -0.032 0.000 0.942 398 D HN 0.212 nan 8.370 nan 0.000 0.446 399 A N 0.951 123.820 122.820 0.082 0.000 1.877 399 A HA -0.137 4.183 4.320 0.000 0.000 0.216 399 A C 2.136 179.777 177.584 0.095 0.000 1.186 399 A CA 1.059 53.138 52.037 0.071 0.000 0.620 399 A CB -0.813 18.214 19.000 0.044 0.000 0.822 399 A HN 0.283 nan 8.150 nan 0.000 0.443 400 L N -0.429 120.864 121.223 0.117 0.000 2.043 400 L HA -0.254 4.086 4.340 0.000 0.000 0.212 400 L C 2.262 179.158 176.870 0.043 0.000 1.075 400 L CA 2.847 57.728 54.840 0.068 0.000 0.752 400 L CB -1.381 40.710 42.059 0.053 0.000 0.891 400 L HN 0.573 nan 8.230 nan 0.000 0.432 401 H N -0.133 118.942 119.070 0.009 0.000 2.256 401 H HA 0.021 4.577 4.556 0.000 0.000 0.301 401 H C 2.265 177.600 175.328 0.012 0.000 1.062 401 H CA 1.546 57.601 56.048 0.012 0.000 1.283 401 H CB -0.786 28.984 29.762 0.013 0.000 1.379 401 H HN 0.412 nan 8.280 nan 0.000 0.493 402 A N 0.548 123.470 122.820 0.169 0.000 1.916 402 A HA -0.360 3.960 4.320 0.000 0.000 0.224 402 A C 2.559 180.177 177.584 0.056 0.000 1.366 402 A CA 3.737 55.825 52.037 0.086 0.000 0.692 402 A CB -1.708 17.328 19.000 0.059 0.000 0.841 402 A HN 0.712 nan 8.150 nan 0.000 0.480 403 T N -2.127 112.455 114.554 0.046 0.000 2.597 403 T HA -0.283 4.068 4.350 0.000 0.000 0.267 403 T C 1.903 176.614 174.700 0.018 0.000 1.053 403 T CA 1.491 63.606 62.100 0.025 0.000 1.165 403 T CB -0.556 68.323 68.868 0.018 0.000 0.863 403 T HN 0.482 nan 8.240 nan 0.000 0.427 404 R N 1.927 122.433 120.500 0.011 0.000 2.140 404 R HA -0.077 4.263 4.340 0.000 0.000 0.250 404 R C 2.864 179.172 176.300 0.013 0.000 1.150 404 R CA 1.752 57.851 56.100 -0.001 0.000 0.966 404 R CB -1.411 28.873 30.300 -0.025 0.000 0.869 404 R HN 0.665 nan 8.270 nan 0.000 0.445 405 A N 0.900 123.737 122.820 0.029 0.000 1.854 405 A HA 0.020 4.340 4.320 0.000 0.000 0.214 405 A C 2.429 180.026 177.584 0.021 0.000 1.192 405 A CA 1.605 53.660 52.037 0.031 0.000 0.611 405 A CB -0.696 18.332 19.000 0.046 0.000 0.832 405 A HN 0.345 nan 8.150 nan 0.000 0.442 406 A N -0.493 122.339 122.820 0.021 0.000 1.940 406 A HA -0.037 4.283 4.320 0.000 0.000 0.219 406 A C 2.221 179.812 177.584 0.011 0.000 1.176 406 A CA 1.940 53.986 52.037 0.015 0.000 0.631 406 A CB -0.923 18.086 19.000 0.015 0.000 0.814 406 A HN 0.392 nan 8.150 nan 0.000 0.446 407 V N 0.964 120.884 119.914 0.011 0.000 2.270 407 V HA -0.276 3.844 4.120 0.000 0.000 0.245 407 V C 2.556 178.654 176.094 0.007 0.000 1.043 407 V CA 2.300 64.605 62.300 0.007 0.000 1.014 407 V CB -0.918 30.908 31.823 0.005 0.000 0.645 407 V HN 0.919 nan 8.190 nan 0.000 0.447 408 E N 0.369 120.574 120.200 0.009 0.000 2.285 408 E HA -0.179 4.171 4.350 0.000 0.000 0.194 408 E C 1.742 178.347 176.600 0.008 0.000 0.997 408 E CA 1.326 57.731 56.400 0.008 0.000 0.845 408 E CB -0.017 29.689 29.700 0.010 0.000 0.782 408 E HN 0.691 nan 8.360 nan 0.000 0.491 409 E N 0.346 120.551 120.200 0.008 0.000 2.714 409 E HA 0.209 4.559 4.350 0.000 0.000 0.219 409 E C 0.226 176.829 176.600 0.005 0.000 0.979 409 E CA 0.274 56.677 56.400 0.006 0.000 1.092 409 E CB 0.680 30.383 29.700 0.005 0.000 1.049 409 E HN 0.358 nan 8.360 nan 0.000 0.487 410 G N 0.222 109.026 108.800 0.006 0.000 2.752 410 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 410 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 410 G C -0.171 174.733 174.900 0.007 0.000 1.367 410 G CA -0.262 44.842 45.100 0.006 0.000 0.879 410 G HN 0.718 nan 8.290 nan 0.000 0.563 411 V N -3.372 116.546 119.914 0.007 0.000 3.160 411 V HA 0.991 5.111 4.120 0.000 0.000 0.310 411 V C 0.519 176.617 176.094 0.007 0.000 1.181 411 V CA 0.092 62.396 62.300 0.007 0.000 1.047 411 V CB 1.214 33.042 31.823 0.008 0.000 1.068 411 V HN 2.547 nan 8.190 nan 0.000 0.441 412 V N -2.497 117.421 119.914 0.007 0.000 3.206 412 V HA 1.009 5.129 4.120 0.000 0.000 0.305 412 V C 0.251 176.351 176.094 0.010 0.000 1.257 412 V CA -0.676 61.630 62.300 0.009 0.000 1.057 412 V CB 1.312 33.140 31.823 0.007 0.000 1.075 412 V HN 2.270 nan 8.190 nan 0.000 0.443 413 A N 1.177 124.005 122.820 0.014 0.000 2.524 413 A HA 0.649 4.969 4.320 0.000 0.000 0.250 413 A C 0.948 178.537 177.584 0.009 0.000 1.078 413 A CA 0.671 52.716 52.037 0.014 0.000 0.761 413 A CB -0.488 18.526 19.000 0.023 0.000 1.012 413 A HN 2.067 nan 8.150 nan 0.000 0.500 414 G N 0.990 109.792 108.800 0.004 0.000 2.485 414 G HA2 0.487 4.447 3.960 0.000 0.000 0.260 414 G HA3 0.487 4.447 3.960 0.000 0.000 0.260 414 G C 1.247 176.147 174.900 -0.000 0.000 1.459 414 G CA 0.004 45.105 45.100 0.000 0.000 1.060 414 G HN 2.247 nan 8.290 nan 0.000 0.546 415 G N -2.096 106.703 108.800 -0.002 0.000 2.180 415 G HA2 0.194 4.154 3.960 0.000 0.000 0.263 415 G HA3 0.194 4.154 3.960 0.000 0.000 0.263 415 G C 1.472 176.376 174.900 0.008 0.000 0.989 415 G CA 1.215 46.317 45.100 0.002 0.000 0.692 415 G HN 2.489 nan 8.290 nan 0.000 0.526 416 G N -2.218 106.586 108.800 0.006 0.000 2.273 416 G HA2 -0.043 3.917 3.960 0.000 0.000 0.280 416 G HA3 -0.043 3.917 3.960 0.000 0.000 0.280 416 G C 1.285 176.192 174.900 0.012 0.000 1.047 416 G CA 1.387 46.492 45.100 0.008 0.000 0.869 416 G HN 1.842 nan 8.290 nan 0.000 0.502 417 V N -0.388 119.534 119.914 0.014 0.000 2.426 417 V HA 0.302 4.422 4.120 0.000 0.000 0.242 417 V C 2.927 179.035 176.094 0.024 0.000 1.036 417 V CA 2.277 64.590 62.300 0.022 0.000 1.044 417 V CB -0.377 31.460 31.823 0.023 0.000 0.688 417 V HN 1.271 nan 8.190 nan 0.000 0.462 418 A N 0.337 123.169 122.820 0.019 0.000 1.881 418 A HA -0.277 4.043 4.320 0.000 0.000 0.219 418 A C 2.129 179.722 177.584 0.015 0.000 1.215 418 A CA 2.690 54.737 52.037 0.017 0.000 0.648 418 A CB -1.039 17.968 19.000 0.011 0.000 0.832 418 A HN 0.524 nan 8.150 nan 0.000 0.455 419 L N -0.764 120.466 121.223 0.011 0.000 1.970 419 L HA -0.168 4.173 4.340 0.000 0.000 0.212 419 L C 2.472 179.350 176.870 0.013 0.000 1.071 419 L CA 2.099 56.944 54.840 0.009 0.000 0.751 419 L CB -0.568 41.495 42.059 0.006 0.000 0.889 419 L HN 0.553 nan 8.230 nan 0.000 0.432 420 I N -1.346 119.234 120.570 0.016 0.000 2.315 420 I HA -0.391 3.779 4.170 0.000 0.000 0.251 420 I C 2.658 178.791 176.117 0.026 0.000 1.125 420 I CA 1.101 62.413 61.300 0.020 0.000 1.392 420 I CB -0.043 37.971 38.000 0.024 0.000 1.065 420 I HN 0.245 nan 8.210 nan 0.000 0.424 421 R N 0.480 120.997 120.500 0.029 0.000 2.061 421 R HA -0.130 4.210 4.340 0.000 0.000 0.230 421 R C 2.299 178.613 176.300 0.024 0.000 1.140 421 R CA 2.097 58.217 56.100 0.033 0.000 0.940 421 R CB -1.169 29.154 30.300 0.037 0.000 0.839 421 R HN 0.451 nan 8.270 nan 0.000 0.429 422 V N -0.071 119.854 119.914 0.018 0.000 2.688 422 V HA -0.136 3.984 4.120 0.000 0.000 0.256 422 V C 1.895 177.995 176.094 0.011 0.000 1.084 422 V CA 2.017 64.324 62.300 0.012 0.000 1.103 422 V CB -0.880 30.948 31.823 0.007 0.000 0.688 422 V HN 0.332 nan 8.190 nan 0.000 0.480 423 A N 1.603 124.430 122.820 0.013 0.000 1.877 423 A HA -0.167 4.153 4.320 0.000 0.000 0.216 423 A C 2.647 180.238 177.584 0.012 0.000 1.186 423 A CA 2.696 54.739 52.037 0.011 0.000 0.620 423 A CB -1.220 17.787 19.000 0.012 0.000 0.822 423 A HN 1.052 nan 8.150 nan 0.000 0.443 424 S N 0.105 115.814 115.700 0.016 0.000 2.382 424 S HA -0.194 4.276 4.470 0.000 0.000 0.228 424 S C 1.781 176.389 174.600 0.013 0.000 1.027 424 S CA 1.509 59.719 58.200 0.016 0.000 0.991 424 S CB -0.432 62.781 63.200 0.022 0.000 0.823 424 S HN 0.597 nan 8.310 nan 0.000 0.469 425 K N 0.914 121.322 120.400 0.013 0.000 2.209 425 K HA 0.090 4.410 4.320 0.000 0.000 0.204 425 K C 1.125 177.730 176.600 0.008 0.000 1.048 425 K CA 1.024 57.318 56.287 0.011 0.000 0.940 425 K CB -0.358 32.149 32.500 0.010 0.000 0.729 425 K HN 0.459 nan 8.250 nan 0.000 0.451 426 L N -0.116 121.111 121.223 0.007 0.000 2.872 426 L HA 0.225 4.565 4.340 0.000 0.000 0.245 426 L C 1.562 178.436 176.870 0.006 0.000 1.211 426 L CA -0.379 54.464 54.840 0.006 0.000 1.013 426 L CB 0.255 42.317 42.059 0.005 0.000 1.326 426 L HN 0.006 nan 8.230 nan 0.000 0.525 427 A N -0.268 122.556 122.820 0.007 0.000 2.186 427 A HA -0.152 4.168 4.320 0.000 0.000 0.219 427 A C 1.374 178.961 177.584 0.005 0.000 1.159 427 A CA 1.393 53.434 52.037 0.006 0.000 0.680 427 A CB -0.200 18.805 19.000 0.007 0.000 0.787 427 A HN 0.404 nan 8.150 nan 0.000 0.467 428 D N -1.265 119.138 120.400 0.005 0.000 2.469 428 D HA 0.163 4.803 4.640 0.000 0.000 0.215 428 D C -0.149 176.154 176.300 0.004 0.000 1.154 428 D CA -0.348 53.655 54.000 0.004 0.000 0.832 428 D CB 0.257 41.059 40.800 0.004 0.000 1.008 428 D HN 0.320 nan 8.370 nan 0.000 0.506 429 L N 2.052 123.277 121.223 0.004 0.000 2.453 429 L HA 0.181 4.521 4.340 0.000 0.000 0.272 429 L C 0.070 176.942 176.870 0.003 0.000 1.182 429 L CA 0.496 55.338 54.840 0.004 0.000 0.858 429 L CB 0.124 42.185 42.059 0.003 0.000 1.120 429 L HN -0.198 nan 8.230 nan 0.000 0.474 430 R N 3.023 123.525 120.500 0.003 0.000 2.855 430 R HA 0.810 5.150 4.340 0.000 0.000 0.266 430 R C -0.491 175.811 176.300 0.003 0.000 1.034 430 R CA -0.494 55.608 56.100 0.003 0.000 0.944 430 R CB 1.507 31.809 30.300 0.003 0.000 1.219 430 R HN 0.817 nan 8.270 nan 0.000 0.474 431 G N -0.632 108.171 108.800 0.004 0.000 2.818 431 G HA2 0.273 4.233 3.960 0.000 0.000 0.286 431 G HA3 0.273 4.233 3.960 0.000 0.000 0.286 431 G C 0.071 174.974 174.900 0.004 0.000 1.364 431 G CA -0.463 44.640 45.100 0.004 0.000 0.938 431 G HN 0.410 nan 8.290 nan 0.000 0.490 432 Q N -0.501 119.301 119.800 0.004 0.000 2.242 432 Q HA -0.165 4.175 4.340 0.000 0.000 0.211 432 Q C 0.893 176.895 176.000 0.004 0.000 0.992 432 Q CA 1.880 57.685 55.803 0.004 0.000 0.889 432 Q CB -0.144 28.596 28.738 0.004 0.000 0.913 432 Q HN 0.636 nan 8.270 nan 0.000 0.422 433 N N -1.937 116.766 118.700 0.004 0.000 2.972 433 N HA 0.017 4.757 4.740 0.000 0.000 0.262 433 N C 0.193 175.706 175.510 0.004 0.000 1.478 433 N CA -0.341 52.712 53.050 0.004 0.000 0.841 433 N CB 1.041 39.530 38.487 0.004 0.000 1.512 433 N HN -0.211 nan 8.380 nan 0.000 0.548 434 E N 0.595 120.797 120.200 0.003 0.000 2.007 434 E HA -0.139 4.211 4.350 0.000 0.000 0.194 434 E C 0.525 177.128 176.600 0.004 0.000 0.999 434 E CA 1.968 58.370 56.400 0.003 0.000 0.811 434 E CB -0.704 28.998 29.700 0.003 0.000 0.762 434 E HN 0.609 nan 8.360 nan 0.000 0.450 435 D N 0.382 120.784 120.400 0.004 0.000 2.204 435 D HA -0.255 4.385 4.640 0.000 0.000 0.189 435 D C 2.041 178.344 176.300 0.005 0.000 1.006 435 D CA 1.928 55.931 54.000 0.005 0.000 0.855 435 D CB -0.405 40.398 40.800 0.005 0.000 0.946 435 D HN 0.328 nan 8.370 nan 0.000 0.448 436 Q N -0.380 119.423 119.800 0.005 0.000 2.152 436 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 436 Q C 1.816 177.819 176.000 0.005 0.000 0.985 436 Q CA 1.171 56.977 55.803 0.005 0.000 0.863 436 Q CB -0.061 28.680 28.738 0.005 0.000 0.904 436 Q HN 0.366 nan 8.270 nan 0.000 0.422 437 N N -0.377 118.326 118.700 0.004 0.000 2.188 437 N HA -0.119 4.622 4.740 0.000 0.000 0.184 437 N C 1.848 177.360 175.510 0.004 0.000 1.018 437 N CA 1.026 54.079 53.050 0.004 0.000 0.858 437 N CB -0.221 38.268 38.487 0.004 0.000 0.989 437 N HN 0.075 nan 8.380 nan 0.000 0.426 438 V N 1.286 121.203 119.914 0.004 0.000 2.261 438 V HA -0.160 3.960 4.120 0.000 0.000 0.246 438 V C 2.590 178.687 176.094 0.005 0.000 1.047 438 V CA 2.073 64.376 62.300 0.004 0.000 1.015 438 V CB -1.380 30.446 31.823 0.004 0.000 0.642 438 V HN 0.311 nan 8.190 nan 0.000 0.446 439 G N 0.159 108.962 108.800 0.005 0.000 2.556 439 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 439 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 439 G C 1.531 176.435 174.900 0.006 0.000 1.156 439 G CA 1.595 46.699 45.100 0.006 0.000 0.766 439 G HN 0.499 nan 8.290 nan 0.000 0.583 440 I N -0.057 120.516 120.570 0.005 0.000 2.113 440 I HA -0.125 4.045 4.170 0.000 0.000 0.238 440 I C 2.783 178.903 176.117 0.005 0.000 1.070 440 I CA 1.406 62.709 61.300 0.005 0.000 1.332 440 I CB -0.277 37.725 38.000 0.004 0.000 1.044 440 I HN 0.021 nan 8.210 nan 0.000 0.402 441 K N 0.844 121.247 120.400 0.005 0.000 2.089 441 K HA -0.165 4.155 4.320 0.000 0.000 0.210 441 K C 1.896 178.499 176.600 0.005 0.000 1.048 441 K CA 1.221 57.511 56.287 0.005 0.000 0.926 441 K CB -0.793 31.709 32.500 0.004 0.000 0.714 441 K HN 0.138 nan 8.250 nan 0.000 0.448 442 V N 0.535 120.452 119.914 0.005 0.000 2.219 442 V HA -0.347 3.773 4.120 0.000 0.000 0.248 442 V C 2.230 178.327 176.094 0.006 0.000 1.053 442 V CA 2.249 64.552 62.300 0.005 0.000 1.009 442 V CB -1.002 30.824 31.823 0.006 0.000 0.636 442 V HN 0.451 nan 8.190 nan 0.000 0.445 443 A N -0.098 122.726 122.820 0.006 0.000 1.873 443 A HA -0.231 4.089 4.320 0.000 0.000 0.218 443 A C 2.194 179.782 177.584 0.005 0.000 1.193 443 A CA 2.384 54.425 52.037 0.006 0.000 0.629 443 A CB -0.760 18.243 19.000 0.005 0.000 0.826 443 A HN 0.537 nan 8.150 nan 0.000 0.447 444 L N -1.301 119.925 121.223 0.005 0.000 2.013 444 L HA -0.251 4.089 4.340 0.000 0.000 0.212 444 L C 2.793 179.666 176.870 0.006 0.000 1.073 444 L CA 2.008 56.851 54.840 0.006 0.000 0.753 444 L CB -0.665 41.398 42.059 0.006 0.000 0.890 444 L HN 0.439 nan 8.230 nan 0.000 0.432 445 R N 0.383 120.886 120.500 0.006 0.000 2.096 445 R HA -0.226 4.114 4.340 0.000 0.000 0.240 445 R C 2.333 178.636 176.300 0.005 0.000 1.139 445 R CA 1.773 57.876 56.100 0.005 0.000 0.952 445 R CB -0.346 29.957 30.300 0.004 0.000 0.854 445 R HN 0.402 nan 8.270 nan 0.000 0.436 446 A N 0.523 123.346 122.820 0.005 0.000 2.070 446 A HA -0.137 4.183 4.320 0.000 0.000 0.220 446 A C 1.984 179.571 177.584 0.005 0.000 1.159 446 A CA 1.375 53.415 52.037 0.005 0.000 0.656 446 A CB -0.398 18.606 19.000 0.006 0.000 0.800 446 A HN 0.376 nan 8.150 nan 0.000 0.453 447 M N -0.501 119.103 119.600 0.005 0.000 2.700 447 M HA -0.063 4.417 4.480 0.000 0.000 0.249 447 M C 0.929 177.233 176.300 0.006 0.000 1.082 447 M CA 0.860 56.164 55.300 0.005 0.000 1.077 447 M CB -0.290 32.313 32.600 0.006 0.000 1.477 447 M HN 0.422 nan 8.290 nan 0.000 0.529 448 E N 0.400 120.603 120.200 0.005 0.000 2.474 448 E HA 0.127 4.477 4.350 0.000 0.000 0.195 448 E C 1.945 178.545 176.600 0.000 0.000 1.039 448 E CA 0.117 56.520 56.400 0.004 0.000 0.881 448 E CB 0.192 29.894 29.700 0.003 0.000 0.970 448 E HN 0.481 nan 8.360 nan 0.000 0.486 449 A N 2.418 125.239 122.820 0.001 0.000 1.841 449 A HA -0.114 4.206 4.320 0.000 0.000 0.216 449 A C -0.356 177.228 177.584 -0.001 0.000 1.199 449 A CA 1.228 53.264 52.037 -0.000 0.000 0.621 449 A CB -1.506 17.495 19.000 0.002 0.000 0.835 449 A HN 0.093 nan 8.150 nan 0.000 0.445 450 P HA -0.225 nan 4.420 nan 0.000 0.216 450 P C 1.843 179.142 177.300 -0.001 0.000 1.167 450 P CA 1.356 64.457 63.100 0.002 0.000 0.914 450 P CB -0.158 31.544 31.700 0.004 0.000 0.793 451 L N -0.122 121.101 121.223 -0.000 0.000 1.944 451 L HA -0.250 4.090 4.340 0.000 0.000 0.218 451 L C 2.512 179.373 176.870 -0.014 0.000 1.075 451 L CA 2.142 56.980 54.840 -0.003 0.000 0.767 451 L CB -0.564 41.494 42.059 -0.001 0.000 0.890 451 L HN -0.062 nan 8.230 nan 0.000 0.434 452 R N -0.975 119.513 120.500 -0.019 0.000 2.357 452 R HA -0.138 4.202 4.340 0.000 0.000 0.202 452 R C 1.893 178.178 176.300 -0.025 0.000 1.047 452 R CA 0.627 56.708 56.100 -0.031 0.000 1.034 452 R CB -0.320 29.962 30.300 -0.030 0.000 0.875 452 R HN 0.468 nan 8.270 nan 0.000 0.473 453 Q N 1.393 121.184 119.800 -0.015 0.000 2.123 453 Q HA 0.090 4.430 4.340 0.000 0.000 0.196 453 Q C 2.099 178.093 176.000 -0.011 0.000 0.958 453 Q CA 1.036 56.832 55.803 -0.011 0.000 0.841 453 Q CB 0.015 28.749 28.738 -0.006 0.000 0.915 453 Q HN 0.431 nan 8.270 nan 0.000 0.455 454 I N 0.097 120.663 120.570 -0.007 0.000 2.118 454 I HA -0.315 3.855 4.170 0.000 0.000 0.241 454 I C 2.310 178.426 176.117 -0.002 0.000 1.070 454 I CA 1.145 62.445 61.300 0.000 0.000 1.327 454 I CB -0.575 37.431 38.000 0.010 0.000 1.034 454 I HN -0.019 nan 8.210 nan 0.000 0.405 455 V N 0.675 120.575 119.914 -0.023 0.000 2.252 455 V HA -0.298 3.822 4.120 0.000 0.000 0.249 455 V C 2.429 178.497 176.094 -0.043 0.000 1.056 455 V CA 1.755 64.020 62.300 -0.060 0.000 1.022 455 V CB -0.617 31.128 31.823 -0.130 0.000 0.641 455 V HN 0.341 nan 8.190 nan 0.000 0.445 456 L N 0.559 121.760 121.223 -0.037 0.000 2.187 456 L HA -0.122 4.218 4.340 0.000 0.000 0.213 456 L C 1.812 178.672 176.870 -0.015 0.000 1.100 456 L CA 1.779 56.603 54.840 -0.026 0.000 0.765 456 L CB -1.228 40.818 42.059 -0.022 0.000 0.904 456 L HN 0.434 nan 8.230 nan 0.000 0.437 457 N N -2.400 116.295 118.700 -0.010 0.000 2.434 457 N HA -0.042 4.698 4.740 0.000 0.000 0.196 457 N C 0.655 176.166 175.510 0.001 0.000 1.183 457 N CA 0.284 53.332 53.050 -0.004 0.000 0.849 457 N CB 0.016 38.502 38.487 -0.002 0.000 0.992 457 N HN 0.337 nan 8.380 nan 0.000 0.460 458 C N -0.491 118.809 119.300 0.001 0.000 3.386 458 C HA 0.328 4.788 4.460 0.000 0.000 0.279 458 C C 1.441 176.433 174.990 0.003 0.000 1.508 458 C CA -0.593 58.431 59.018 0.011 0.000 1.801 458 C CB -0.456 27.305 27.740 0.034 0.000 2.798 458 C HN 0.514 nan 8.230 nan 0.000 0.605 459 G N 2.179 110.976 108.800 -0.006 0.000 2.305 459 G HA2 -0.218 3.743 3.960 0.000 0.000 0.287 459 G HA3 -0.218 3.743 3.960 0.000 0.000 0.287 459 G C -0.392 174.500 174.900 -0.014 0.000 1.036 459 G CA 0.483 45.578 45.100 -0.008 0.000 0.887 459 G HN 0.698 nan 8.290 nan 0.000 0.505 460 E N -0.164 120.018 120.200 -0.030 0.000 2.343 460 E HA 0.324 4.674 4.350 0.000 0.000 0.270 460 E C -0.333 176.226 176.600 -0.069 0.000 0.895 460 E CA -1.095 55.275 56.400 -0.051 0.000 0.767 460 E CB 1.091 30.745 29.700 -0.077 0.000 1.248 460 E HN 0.244 nan 8.360 nan 0.000 0.440 461 E N 2.440 122.601 120.200 -0.064 0.000 2.734 461 E HA -0.056 4.294 4.350 0.000 0.000 0.235 461 E C -1.971 174.578 176.600 -0.084 0.000 1.107 461 E CA -0.752 55.613 56.400 -0.058 0.000 0.951 461 E CB -0.040 29.634 29.700 -0.044 0.000 0.955 461 E HN 0.289 nan 8.360 nan 0.000 0.515 462 P HA -0.180 nan 4.420 nan 0.000 0.216 462 P C 1.557 178.821 177.300 -0.059 0.000 1.153 462 P CA 1.464 64.521 63.100 -0.072 0.000 0.848 462 P CB 0.204 31.877 31.700 -0.045 0.000 0.787 463 S N -1.107 114.569 115.700 -0.040 0.000 2.368 463 S HA -0.112 4.358 4.470 0.000 0.000 0.224 463 S C 2.056 176.642 174.600 -0.024 0.000 1.029 463 S CA 1.252 59.436 58.200 -0.026 0.000 0.988 463 S CB -1.752 61.438 63.200 -0.017 0.000 0.838 463 S HN -0.074 nan 8.310 nan 0.000 0.462 464 V N 1.902 121.798 119.914 -0.030 0.000 2.261 464 V HA -0.158 3.962 4.120 0.000 0.000 0.246 464 V C 2.651 178.739 176.094 -0.011 0.000 1.047 464 V CA 1.734 64.023 62.300 -0.019 0.000 1.015 464 V CB -0.848 30.965 31.823 -0.018 0.000 0.642 464 V HN 0.428 nan 8.190 nan 0.000 0.446 465 V N 0.153 120.033 119.914 -0.057 0.000 2.214 465 V HA -0.333 3.787 4.120 0.000 0.000 0.247 465 V C 2.736 178.848 176.094 0.029 0.000 1.051 465 V CA 2.355 64.627 62.300 -0.047 0.000 1.003 465 V CB -1.422 30.199 31.823 -0.337 0.000 0.635 465 V HN 0.579 nan 8.190 nan 0.000 0.447 466 A N 0.428 123.236 122.820 -0.020 0.000 1.935 466 A HA -0.408 3.912 4.320 0.000 0.000 0.224 466 A C 2.013 179.616 177.584 0.032 0.000 1.324 466 A CA 2.787 54.829 52.037 0.007 0.000 0.686 466 A CB -1.123 17.873 19.000 -0.007 0.000 0.837 466 A HN 0.673 nan 8.150 nan 0.000 0.481 467 N N -0.520 118.193 118.700 0.022 0.000 2.000 467 N HA -0.195 4.545 4.740 0.000 0.000 0.198 467 N C 2.100 177.634 175.510 0.040 0.000 1.057 467 N CA 2.912 55.977 53.050 0.024 0.000 0.858 467 N CB -1.353 37.140 38.487 0.011 0.000 1.057 467 N HN 0.774 nan 8.380 nan 0.000 0.423 468 T N -0.291 114.280 114.554 0.029 0.000 2.685 468 T HA -0.144 4.206 4.350 0.000 0.000 0.268 468 T C 2.101 176.867 174.700 0.111 0.000 1.034 468 T CA 1.964 64.066 62.100 0.003 0.000 1.149 468 T CB -0.916 67.843 68.868 -0.182 0.000 0.860 468 T HN 0.014 nan 8.240 nan 0.000 0.449 469 V N 1.729 121.714 119.914 0.118 0.000 2.427 469 V HA -0.089 4.031 4.120 0.000 0.000 0.248 469 V C 2.809 178.995 176.094 0.153 0.000 1.051 469 V CA 1.835 64.201 62.300 0.110 0.000 1.048 469 V CB -0.591 31.279 31.823 0.080 0.000 0.666 469 V HN 0.548 nan 8.190 nan 0.000 0.456 470 K N 0.341 120.803 120.400 0.104 0.000 2.217 470 K HA -0.023 4.297 4.320 0.000 0.000 0.202 470 K C 2.218 178.874 176.600 0.093 0.000 1.051 470 K CA 1.106 57.445 56.287 0.086 0.000 0.952 470 K CB -0.417 32.113 32.500 0.051 0.000 0.736 470 K HN 0.554 nan 8.250 nan 0.000 0.453 471 G N 1.504 110.365 108.800 0.101 0.000 2.422 471 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 471 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 471 G C 0.856 175.799 174.900 0.071 0.000 1.140 471 G CA 0.677 45.817 45.100 0.067 0.000 0.775 471 G HN 0.361 nan 8.290 nan 0.000 0.545 472 G N -0.501 108.419 108.800 0.200 0.000 2.570 472 G HA2 0.445 4.405 3.960 0.000 0.000 0.276 472 G HA3 0.445 4.405 3.960 0.000 0.000 0.276 472 G C -0.815 174.159 174.900 0.123 0.000 1.346 472 G CA -0.167 45.023 45.100 0.150 0.000 1.034 472 G HN 0.290 nan 8.290 nan 0.000 0.512 473 D N -2.639 117.817 120.400 0.092 0.000 2.727 473 D HA 0.537 5.177 4.640 0.000 0.000 0.264 473 D C 1.166 177.532 176.300 0.110 0.000 1.101 473 D CA 0.385 54.429 54.000 0.074 0.000 1.122 473 D CB 0.557 41.368 40.800 0.018 0.000 1.390 473 D HN 0.732 nan 8.370 nan 0.000 0.606 474 G N 0.408 109.251 108.800 0.073 0.000 2.651 474 G HA2 -0.413 3.547 3.960 0.000 0.000 0.387 474 G HA3 -0.413 3.547 3.960 0.000 0.000 0.387 474 G C 0.252 175.211 174.900 0.099 0.000 1.291 474 G CA 0.833 45.976 45.100 0.071 0.000 0.958 474 G HN 0.666 nan 8.290 nan 0.000 0.549 475 N N 0.038 118.799 118.700 0.102 0.000 2.346 475 N HA 0.195 4.935 4.740 0.000 0.000 0.225 475 N C -0.137 175.474 175.510 0.167 0.000 1.144 475 N CA -0.295 52.818 53.050 0.105 0.000 0.837 475 N CB 0.263 38.792 38.487 0.071 0.000 1.069 475 N HN 0.437 nan 8.380 nan 0.000 0.487 476 Y N 1.864 122.195 120.300 0.052 0.000 2.526 476 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 476 Y C 0.433 176.399 175.900 0.109 0.000 1.156 476 Y CA -0.218 57.928 58.100 0.077 0.000 1.419 476 Y CB 0.399 38.900 38.460 0.068 0.000 1.250 476 Y HN 0.033 nan 8.280 nan 0.000 0.540 477 G N 4.915 113.595 108.800 -0.200 0.000 2.720 477 G HA2 0.298 4.258 3.960 0.000 0.000 0.295 477 G HA3 0.298 4.258 3.960 0.000 0.000 0.295 477 G C -2.388 172.394 174.900 -0.198 0.000 1.437 477 G CA -0.972 44.016 45.100 -0.186 0.000 0.886 477 G HN 0.658 nan 8.290 nan 0.000 0.509 478 Y N 1.893 122.016 120.300 -0.294 0.000 2.346 478 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 478 Y C 0.290 175.993 175.900 -0.328 0.000 1.178 478 Y CA -0.497 57.282 58.100 -0.534 0.000 1.331 478 Y CB 1.219 39.304 38.460 -0.625 0.000 1.253 478 Y HN 0.439 nan 8.280 nan 0.000 0.529 479 N N 4.795 122.918 118.700 -0.961 0.000 2.609 479 N HA 0.225 4.965 4.740 0.000 0.000 0.234 479 N C 0.297 175.331 175.510 -0.794 0.000 1.001 479 N CA 0.454 53.138 53.050 -0.610 0.000 0.926 479 N CB 1.231 39.467 38.487 -0.419 0.000 1.130 479 N HN 0.930 nan 8.380 nan 0.000 0.510 480 A N 3.721 126.326 122.820 -0.359 0.000 1.917 480 A HA -0.155 4.166 4.320 0.000 0.000 0.219 480 A C 2.087 179.601 177.584 -0.116 0.000 1.182 480 A CA 2.093 54.087 52.037 -0.072 0.000 0.633 480 A CB -0.665 18.375 19.000 0.068 0.000 0.819 480 A HN 0.694 nan 8.150 nan 0.000 0.448 481 A N -0.601 122.140 122.820 -0.132 0.000 1.877 481 A HA -0.099 4.221 4.320 0.000 0.000 0.216 481 A C 2.413 179.925 177.584 -0.120 0.000 1.186 481 A CA 2.561 54.540 52.037 -0.096 0.000 0.620 481 A CB -1.229 17.723 19.000 -0.080 0.000 0.822 481 A HN 0.865 nan 8.150 nan 0.000 0.443 482 T N -3.460 110.981 114.554 -0.188 0.000 3.081 482 T HA 0.156 4.506 4.350 0.000 0.000 0.255 482 T C 0.374 174.946 174.700 -0.213 0.000 1.113 482 T CA 0.804 62.800 62.100 -0.172 0.000 1.082 482 T CB -0.387 68.378 68.868 -0.171 0.000 0.939 482 T HN 0.599 nan 8.240 nan 0.000 0.506 483 E N 1.618 121.605 120.200 -0.354 0.000 2.476 483 E HA -0.175 4.175 4.350 0.000 0.000 0.251 483 E C -0.444 175.933 176.600 -0.372 0.000 1.130 483 E CA 0.829 57.031 56.400 -0.330 0.000 0.736 483 E CB -1.751 27.936 29.700 -0.021 0.000 1.298 483 E HN 0.977 nan 8.360 nan 0.000 0.400 484 E N -0.954 118.853 120.200 -0.656 0.000 2.354 484 E HA 0.404 4.755 4.350 0.000 0.000 0.283 484 E C -0.708 175.641 176.600 -0.419 0.000 0.938 484 E CA -0.949 55.255 56.400 -0.327 0.000 0.777 484 E CB 0.778 30.431 29.700 -0.079 0.000 1.222 484 E HN 0.023 nan 8.360 nan 0.000 0.423 485 Y N 1.391 121.632 120.300 -0.099 0.000 2.220 485 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 485 Y C 1.425 177.329 175.900 0.007 0.000 1.311 485 Y CA 1.302 59.343 58.100 -0.098 0.000 1.593 485 Y CB 0.718 39.144 38.460 -0.056 0.000 1.419 485 Y HN 0.936 nan 8.280 nan 0.000 0.614 486 G N -0.252 108.685 108.800 0.228 0.000 2.350 486 G HA2 -0.043 3.917 3.960 0.000 0.000 0.276 486 G HA3 -0.043 3.917 3.960 0.000 0.000 0.276 486 G C -1.768 173.259 174.900 0.212 0.000 1.313 486 G CA -1.111 44.144 45.100 0.259 0.000 0.903 486 G HN 0.631 nan 8.290 nan 0.000 0.490 487 N N 1.219 120.007 118.700 0.147 0.000 2.406 487 N HA 0.161 4.901 4.740 0.000 0.000 0.251 487 N C 1.845 177.386 175.510 0.051 0.000 1.069 487 N CA -0.540 52.576 53.050 0.110 0.000 0.947 487 N CB 0.751 39.289 38.487 0.084 0.000 1.111 487 N HN 0.405 nan 8.380 nan 0.000 0.497 488 M N 3.325 122.948 119.600 0.037 0.000 2.144 488 M HA -0.200 4.280 4.480 0.000 0.000 0.260 488 M C 1.548 177.852 176.300 0.007 0.000 1.067 488 M CA 1.202 56.506 55.300 0.006 0.000 1.095 488 M CB -0.626 31.977 32.600 0.005 0.000 1.365 488 M HN 0.539 nan 8.290 nan 0.000 0.406 489 I N 0.446 121.027 120.570 0.019 0.000 2.193 489 I HA -0.230 3.940 4.170 0.000 0.000 0.240 489 I C 1.936 178.060 176.117 0.012 0.000 1.084 489 I CA 1.323 62.632 61.300 0.015 0.000 1.365 489 I CB -1.538 36.473 38.000 0.019 0.000 1.064 489 I HN 0.263 nan 8.210 nan 0.000 0.410 490 D N 0.686 121.097 120.400 0.017 0.000 2.221 490 D HA -0.181 4.459 4.640 0.000 0.000 0.204 490 D C 2.129 178.432 176.300 0.005 0.000 0.982 490 D CA 1.142 55.151 54.000 0.014 0.000 0.857 490 D CB -0.099 40.714 40.800 0.021 0.000 0.934 490 D HN 0.384 nan 8.370 nan 0.000 0.475 491 M N -0.671 118.930 119.600 0.001 0.000 2.618 491 M HA 0.122 4.602 4.480 0.000 0.000 0.240 491 M C 1.118 177.410 176.300 -0.015 0.000 1.123 491 M CA 0.490 55.782 55.300 -0.013 0.000 1.060 491 M CB 0.413 32.996 32.600 -0.027 0.000 1.535 491 M HN 0.014 nan 8.290 nan 0.000 0.507 492 G N 2.289 111.085 108.800 -0.007 0.000 2.176 492 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 492 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 492 G C 0.050 174.944 174.900 -0.010 0.000 1.024 492 G CA -0.159 44.937 45.100 -0.007 0.000 0.755 492 G HN 0.554 nan 8.290 nan 0.000 0.507 493 I N 1.355 121.918 120.570 -0.013 0.000 2.318 493 I HA 0.327 4.497 4.170 0.000 0.000 0.285 493 I C 0.566 176.679 176.117 -0.006 0.000 1.127 493 I CA -0.348 60.943 61.300 -0.015 0.000 1.243 493 I CB 0.098 38.082 38.000 -0.027 0.000 1.498 493 I HN 0.033 nan 8.210 nan 0.000 0.535 494 L N 3.571 124.793 121.223 -0.002 0.000 2.317 494 L HA 0.587 4.927 4.340 0.000 0.000 0.281 494 L C -0.750 176.122 176.870 0.004 0.000 1.024 494 L CA -0.851 53.990 54.840 0.002 0.000 0.810 494 L CB 1.483 43.545 42.059 0.004 0.000 1.240 494 L HN 0.250 nan 8.230 nan 0.000 0.427 495 D N 3.520 123.923 120.400 0.005 0.000 2.344 495 D HA 0.285 4.925 4.640 0.000 0.000 0.239 495 D C -2.432 173.873 176.300 0.008 0.000 1.064 495 D CA -1.400 52.604 54.000 0.007 0.000 0.829 495 D CB 1.893 42.696 40.800 0.005 0.000 1.129 495 D HN 0.262 nan 8.370 nan 0.000 0.506 496 P HA -0.055 nan 4.420 nan 0.000 0.258 496 P C 0.862 178.167 177.300 0.008 0.000 1.187 496 P CA 0.030 63.138 63.100 0.013 0.000 0.767 496 P CB 0.761 32.473 31.700 0.021 0.000 0.770 497 T N 3.487 118.044 114.554 0.005 0.000 2.624 497 T HA -0.261 4.089 4.350 0.000 0.000 0.266 497 T C 1.687 176.383 174.700 -0.007 0.000 1.050 497 T CA 2.081 64.180 62.100 -0.001 0.000 1.163 497 T CB -0.466 68.401 68.868 -0.001 0.000 0.861 497 T HN 0.527 nan 8.240 nan 0.000 0.443 498 K N 0.810 121.208 120.400 -0.003 0.000 2.059 498 K HA -0.198 4.123 4.320 0.000 0.000 0.212 498 K C 2.413 179.004 176.600 -0.014 0.000 1.050 498 K CA 2.102 58.384 56.287 -0.008 0.000 0.927 498 K CB -0.491 32.013 32.500 0.007 0.000 0.714 498 K HN 0.420 nan 8.250 nan 0.000 0.447 499 V N -1.011 118.904 119.914 0.002 0.000 2.261 499 V HA -0.209 3.911 4.120 0.000 0.000 0.246 499 V C 1.963 178.050 176.094 -0.013 0.000 1.047 499 V CA 2.375 64.678 62.300 0.005 0.000 1.015 499 V CB -1.430 30.404 31.823 0.018 0.000 0.642 499 V HN 0.336 nan 8.190 nan 0.000 0.446 500 T N 0.527 115.075 114.554 -0.011 0.000 2.685 500 T HA -0.265 4.085 4.350 0.000 0.000 0.268 500 T C 2.079 176.758 174.700 -0.035 0.000 1.034 500 T CA 2.377 64.468 62.100 -0.015 0.000 1.149 500 T CB -0.517 68.345 68.868 -0.009 0.000 0.860 500 T HN 0.550 nan 8.240 nan 0.000 0.449 501 R N 0.979 121.450 120.500 -0.049 0.000 2.062 501 R HA -0.017 4.323 4.340 0.000 0.000 0.229 501 R C 2.539 178.750 176.300 -0.149 0.000 1.128 501 R CA 1.658 57.711 56.100 -0.079 0.000 0.960 501 R CB -0.696 29.562 30.300 -0.070 0.000 0.855 501 R HN 0.345 nan 8.270 nan 0.000 0.432 502 S N 1.126 116.719 115.700 -0.179 0.000 2.359 502 S HA -0.133 4.337 4.470 0.000 0.000 0.224 502 S C 2.136 176.583 174.600 -0.254 0.000 1.035 502 S CA 1.335 59.315 58.200 -0.368 0.000 1.018 502 S CB -0.431 62.644 63.200 -0.207 0.000 0.876 502 S HN 0.556 nan 8.310 nan 0.000 0.448 503 A N 2.122 124.903 122.820 -0.064 0.000 1.903 503 A HA -0.133 4.187 4.320 0.000 0.000 0.219 503 A C 2.121 179.700 177.584 -0.008 0.000 1.191 503 A CA 1.554 53.597 52.037 0.010 0.000 0.638 503 A CB -0.898 18.110 19.000 0.014 0.000 0.823 503 A HN 0.440 nan 8.150 nan 0.000 0.451 504 L N -0.275 120.921 121.223 -0.044 0.000 2.056 504 L HA -0.203 4.137 4.340 0.000 0.000 0.207 504 L C 2.509 179.353 176.870 -0.043 0.000 1.078 504 L CA 2.442 57.262 54.840 -0.033 0.000 0.749 504 L CB -1.315 40.722 42.059 -0.037 0.000 0.901 504 L HN 0.579 nan 8.230 nan 0.000 0.433 505 Q N -1.072 118.657 119.800 -0.118 0.000 1.967 505 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 505 Q C 2.123 178.117 176.000 -0.009 0.000 0.985 505 Q CA 1.877 57.602 55.803 -0.130 0.000 0.839 505 Q CB -0.426 28.134 28.738 -0.296 0.000 0.906 505 Q HN 0.421 nan 8.270 nan 0.000 0.423 506 Y N 0.654 120.957 120.300 0.004 0.000 2.151 506 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 506 Y C 2.460 178.362 175.900 0.003 0.000 1.166 506 Y CA 0.761 58.863 58.100 0.003 0.000 1.163 506 Y CB -1.208 37.253 38.460 0.002 0.000 0.974 506 Y HN 0.179 nan 8.280 nan 0.000 0.511 507 A N 0.176 123.090 122.820 0.156 0.000 1.851 507 A HA -0.178 4.142 4.320 0.000 0.000 0.216 507 A C 2.578 180.201 177.584 0.065 0.000 1.195 507 A CA 2.522 54.611 52.037 0.087 0.000 0.622 507 A CB -1.376 17.656 19.000 0.054 0.000 0.831 507 A HN 0.400 nan 8.150 nan 0.000 0.444 508 A N -1.004 121.846 122.820 0.050 0.000 1.883 508 A HA -0.154 4.166 4.320 0.000 0.000 0.217 508 A C 2.473 180.085 177.584 0.046 0.000 1.186 508 A CA 2.384 54.443 52.037 0.036 0.000 0.624 508 A CB -1.231 17.782 19.000 0.021 0.000 0.822 508 A HN 0.619 nan 8.150 nan 0.000 0.444 509 S N -0.842 114.899 115.700 0.067 0.000 2.389 509 S HA -0.224 4.247 4.470 0.000 0.000 0.231 509 S C 1.978 176.612 174.600 0.055 0.000 1.052 509 S CA 2.661 60.905 58.200 0.073 0.000 1.053 509 S CB -0.771 62.505 63.200 0.127 0.000 0.886 509 S HN 1.027 nan 8.310 nan 0.000 0.456 510 V N -0.594 119.353 119.914 0.055 0.000 2.341 510 V HA 0.317 4.437 4.120 0.000 0.000 0.240 510 V C 2.508 178.619 176.094 0.028 0.000 1.035 510 V CA 1.151 63.472 62.300 0.035 0.000 1.033 510 V CB -1.685 30.155 31.823 0.028 0.000 0.678 510 V HN 0.454 nan 8.190 nan 0.000 0.464 511 A N 1.752 124.590 122.820 0.030 0.000 1.906 511 A HA -0.246 4.074 4.320 0.000 0.000 0.222 511 A C 2.479 180.076 177.584 0.021 0.000 1.282 511 A CA 3.575 55.626 52.037 0.024 0.000 0.675 511 A CB -1.897 17.118 19.000 0.024 0.000 0.838 511 A HN 1.009 nan 8.150 nan 0.000 0.469 512 G N -0.594 108.220 108.800 0.023 0.000 2.631 512 G HA2 -0.314 3.647 3.960 0.000 0.000 0.219 512 G HA3 -0.314 3.647 3.960 0.000 0.000 0.219 512 G C 1.579 176.490 174.900 0.017 0.000 1.214 512 G CA 1.430 46.542 45.100 0.019 0.000 0.785 512 G HN 0.500 nan 8.290 nan 0.000 0.596 513 L N -0.530 120.704 121.223 0.019 0.000 1.970 513 L HA -0.122 4.218 4.340 0.000 0.000 0.212 513 L C 3.024 179.903 176.870 0.014 0.000 1.071 513 L CA 1.718 56.568 54.840 0.016 0.000 0.751 513 L CB -0.393 41.676 42.059 0.016 0.000 0.889 513 L HN 0.273 nan 8.230 nan 0.000 0.432 514 M N 0.044 119.653 119.600 0.015 0.000 2.103 514 M HA -0.285 4.195 4.480 0.000 0.000 0.255 514 M C 2.060 178.367 176.300 0.012 0.000 1.074 514 M CA 2.082 57.390 55.300 0.014 0.000 1.090 514 M CB -0.387 32.222 32.600 0.015 0.000 1.325 514 M HN 0.362 nan 8.290 nan 0.000 0.403 515 I N -1.877 118.700 120.570 0.012 0.000 3.241 515 I HA -0.053 4.117 4.170 0.000 0.000 0.280 515 I C 0.826 176.950 176.117 0.011 0.000 1.320 515 I CA 1.216 62.522 61.300 0.011 0.000 1.413 515 I CB -0.941 37.065 38.000 0.011 0.000 1.060 515 I HN 0.292 nan 8.210 nan 0.000 0.500 516 T N -2.076 112.485 114.554 0.011 0.000 3.269 516 T HA 0.270 4.620 4.350 0.000 0.000 0.269 516 T C 0.397 175.103 174.700 0.011 0.000 0.993 516 T CA -0.431 61.676 62.100 0.012 0.000 0.909 516 T CB -0.582 68.293 68.868 0.012 0.000 1.115 516 T HN 0.206 nan 8.240 nan 0.000 0.543 517 T N 2.000 116.559 114.554 0.009 0.000 2.856 517 T HA 0.406 4.756 4.350 0.000 0.000 0.292 517 T C 0.683 175.387 174.700 0.006 0.000 0.980 517 T CA -0.428 61.675 62.100 0.004 0.000 1.091 517 T CB 1.914 70.783 68.868 0.001 0.000 0.936 517 T HN 0.314 nan 8.240 nan 0.000 0.503 518 E N 0.475 120.679 120.200 0.007 0.000 2.500 518 E HA 0.207 4.557 4.350 0.000 0.000 0.217 518 E C -0.112 176.500 176.600 0.019 0.000 0.848 518 E CA -0.105 56.315 56.400 0.034 0.000 1.217 518 E CB 0.573 30.308 29.700 0.059 0.000 1.217 518 E HN 0.642 nan 8.360 nan 0.000 0.573 519 C N 0.317 119.577 119.300 -0.067 0.000 3.086 519 C HA 0.800 5.260 4.460 0.000 0.000 0.311 519 C C -1.661 173.224 174.990 -0.176 0.000 1.260 519 C CA -0.648 58.222 59.018 -0.246 0.000 1.426 519 C CB 0.652 28.156 27.740 -0.393 0.000 1.826 519 C HN 0.320 nan 8.230 nan 0.000 0.474 520 M N 4.272 123.755 119.600 -0.196 0.000 2.378 520 M HA 0.581 5.061 4.480 0.000 0.000 0.289 520 M C -1.167 175.179 176.300 0.077 0.000 1.136 520 M CA -0.492 54.804 55.300 -0.006 0.000 0.917 520 M CB 2.207 34.881 32.600 0.123 0.000 1.669 520 M HN 0.446 nan 8.290 nan 0.000 0.461 521 V N 0.679 120.630 119.914 0.063 0.000 2.769 521 V HA 0.929 5.049 4.120 0.000 0.000 0.312 521 V C -0.255 175.833 176.094 -0.010 0.000 1.061 521 V CA -0.448 61.880 62.300 0.046 0.000 0.931 521 V CB 2.067 33.880 31.823 -0.016 0.000 1.010 521 V HN 0.961 nan 8.190 nan 0.000 0.433 522 T N 1.377 115.879 114.554 -0.086 0.000 2.700 522 T HA 0.330 4.680 4.350 0.000 0.000 0.307 522 T C -1.623 172.970 174.700 -0.178 0.000 1.580 522 T CA -0.554 61.423 62.100 -0.205 0.000 0.992 522 T CB 1.742 70.333 68.868 -0.462 0.000 1.577 522 T HN 0.718 nan 8.240 nan 0.000 0.496 523 D N 0.829 121.128 120.400 -0.168 0.000 2.398 523 D HA 0.490 5.130 4.640 0.000 0.000 0.247 523 D C 0.117 176.340 176.300 -0.128 0.000 1.227 523 D CA -0.193 53.739 54.000 -0.114 0.000 0.980 523 D CB 0.361 41.108 40.800 -0.089 0.000 1.106 523 D HN 0.398 nan 8.370 nan 0.000 0.493 524 L N 1.517 122.698 121.223 -0.070 0.000 2.395 524 L HA 0.338 4.678 4.340 0.000 0.000 0.269 524 L C -1.405 175.435 176.870 -0.050 0.000 1.133 524 L CA -1.594 53.218 54.840 -0.047 0.000 0.812 524 L CB 0.202 42.253 42.059 -0.014 0.000 1.125 524 L HN 0.378 nan 8.230 nan 0.000 0.452 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 525 P CB 0.000 31.696 31.700 -0.006 0.000 0.726