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 1kp8_1_N DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL 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 QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 A N 1.421 124.241 122.820 -0.000 0.000 2.561 3 A HA 0.502 4.822 4.320 0.000 0.000 0.234 3 A C 0.224 177.810 177.584 0.003 0.000 1.055 3 A CA 0.541 52.582 52.037 0.007 0.000 0.756 3 A CB -0.081 18.926 19.000 0.011 0.000 0.986 3 A HN 0.625 nan 8.150 nan 0.000 0.505 4 K N 1.181 121.589 120.400 0.013 0.000 2.281 4 K HA 0.441 4.761 4.320 0.000 0.000 0.242 4 K C -1.154 175.473 176.600 0.046 0.000 0.971 4 K CA -0.724 55.569 56.287 0.011 0.000 0.834 4 K CB 1.703 34.209 32.500 0.009 0.000 1.181 4 K HN 0.753 nan 8.250 nan 0.000 0.435 5 D N 0.981 121.420 120.400 0.066 0.000 2.192 5 D HA 0.394 5.034 4.640 0.000 0.000 0.246 5 D C -1.228 175.230 176.300 0.263 0.000 1.042 5 D CA -0.573 53.536 54.000 0.181 0.000 0.847 5 D CB 1.418 42.373 40.800 0.258 0.000 1.186 5 D HN 0.046 nan 8.370 nan 0.000 0.461 6 V N 4.092 124.125 119.914 0.198 0.000 2.531 6 V HA 0.440 4.560 4.120 0.000 0.000 0.301 6 V C -0.026 176.019 176.094 -0.082 0.000 1.034 6 V CA -0.793 61.544 62.300 0.062 0.000 0.865 6 V CB 1.894 33.719 31.823 0.004 0.000 0.995 6 V HN 0.402 nan 8.190 nan 0.000 0.424 7 K N 3.713 123.935 120.400 -0.297 0.000 2.318 7 K HA 0.770 5.091 4.320 0.000 0.000 0.249 7 K C -1.573 174.724 176.600 -0.505 0.000 0.942 7 K CA -0.498 55.554 56.287 -0.391 0.000 0.808 7 K CB 2.534 34.604 32.500 -0.717 0.000 1.189 7 K HN 0.450 nan 8.250 nan 0.000 0.428 8 F N -0.193 119.698 119.950 -0.098 0.000 2.598 8 F HA 0.397 4.925 4.527 0.000 0.000 0.327 8 F C 1.380 177.144 175.800 -0.060 0.000 1.057 8 F CA -0.057 57.910 58.000 -0.055 0.000 0.957 8 F CB 1.533 40.512 39.000 -0.035 0.000 1.278 8 F HN 0.811 nan 8.300 nan 0.000 0.484 9 G N 1.657 110.557 108.800 0.168 0.000 2.685 9 G HA2 -0.442 3.518 3.960 0.000 0.000 0.357 9 G HA3 -0.442 3.518 3.960 0.000 0.000 0.357 9 G C 1.330 176.247 174.900 0.028 0.000 1.272 9 G CA 1.064 46.212 45.100 0.080 0.000 0.972 9 G HN 0.691 nan 8.290 nan 0.000 0.550 10 N N 0.984 119.695 118.700 0.019 0.000 2.037 10 N HA -0.150 4.590 4.740 0.000 0.000 0.196 10 N C 1.850 177.345 175.510 -0.025 0.000 1.034 10 N CA 2.096 55.145 53.050 -0.002 0.000 0.861 10 N CB -0.527 37.959 38.487 -0.001 0.000 1.039 10 N HN 0.547 nan 8.380 nan 0.000 0.427 11 D N 0.615 120.994 120.400 -0.035 0.000 2.116 11 D HA -0.142 4.498 4.640 0.000 0.000 0.193 11 D C 1.804 178.017 176.300 -0.145 0.000 0.998 11 D CA 1.393 55.341 54.000 -0.088 0.000 0.836 11 D CB -0.456 40.284 40.800 -0.100 0.000 0.951 11 D HN 0.337 nan 8.370 nan 0.000 0.449 12 A N 0.578 123.312 122.820 -0.142 0.000 1.898 12 A HA 0.030 4.350 4.320 0.000 0.000 0.216 12 A C 2.405 179.950 177.584 -0.064 0.000 1.181 12 A CA 2.046 53.989 52.037 -0.156 0.000 0.620 12 A CB -1.100 17.826 19.000 -0.122 0.000 0.819 12 A HN 0.301 nan 8.150 nan 0.000 0.442 13 G N 0.080 108.859 108.800 -0.035 0.000 2.446 13 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 13 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 13 G C 1.672 176.566 174.900 -0.010 0.000 1.168 13 G CA 2.283 47.375 45.100 -0.012 0.000 0.771 13 G HN 1.068 nan 8.290 nan 0.000 0.551 14 V N -1.197 118.705 119.914 -0.020 0.000 2.407 14 V HA -0.052 4.068 4.120 0.000 0.000 0.248 14 V C 2.524 178.615 176.094 -0.004 0.000 1.055 14 V CA 2.154 64.447 62.300 -0.012 0.000 1.049 14 V CB -0.485 31.328 31.823 -0.017 0.000 0.662 14 V HN 0.090 nan 8.190 nan 0.000 0.455 15 K N 0.158 120.549 120.400 -0.014 0.000 2.026 15 K HA -0.032 4.289 4.320 0.000 0.000 0.208 15 K C 2.267 178.896 176.600 0.049 0.000 1.048 15 K CA 2.197 58.499 56.287 0.024 0.000 0.929 15 K CB -0.640 31.877 32.500 0.029 0.000 0.713 15 K HN 0.530 nan 8.250 nan 0.000 0.439 16 M N 0.322 119.947 119.600 0.042 0.000 2.080 16 M HA -0.197 4.283 4.480 0.000 0.000 0.260 16 M C 2.249 178.566 176.300 0.028 0.000 1.068 16 M CA 1.209 56.535 55.300 0.043 0.000 1.109 16 M CB -0.391 32.230 32.600 0.035 0.000 1.342 16 M HN 0.034 nan 8.290 nan 0.000 0.405 17 L N 0.544 121.779 121.223 0.019 0.000 2.042 17 L HA -0.218 4.122 4.340 0.000 0.000 0.210 17 L C 2.479 179.358 176.870 0.015 0.000 1.076 17 L CA 1.941 56.790 54.840 0.015 0.000 0.749 17 L CB -0.704 41.361 42.059 0.010 0.000 0.893 17 L HN 0.155 nan 8.230 nan 0.000 0.432 18 R N -0.034 120.476 120.500 0.017 0.000 2.081 18 R HA -0.063 4.277 4.340 0.000 0.000 0.235 18 R C 2.186 178.497 176.300 0.019 0.000 1.131 18 R CA 1.780 57.891 56.100 0.017 0.000 0.960 18 R CB -1.418 28.894 30.300 0.020 0.000 0.856 18 R HN 0.450 nan 8.270 nan 0.000 0.436 19 G N -0.081 108.734 108.800 0.026 0.000 2.418 19 G HA2 -0.219 3.742 3.960 0.000 0.000 0.217 19 G HA3 -0.219 3.742 3.960 0.000 0.000 0.217 19 G C 1.468 176.376 174.900 0.015 0.000 1.158 19 G CA 1.135 46.248 45.100 0.023 0.000 0.771 19 G HN 0.374 nan 8.290 nan 0.000 0.545 20 V N -0.029 119.894 119.914 0.015 0.000 2.515 20 V HA -0.102 4.019 4.120 0.000 0.000 0.250 20 V C 2.229 178.328 176.094 0.009 0.000 1.058 20 V CA 2.208 64.515 62.300 0.012 0.000 1.064 20 V CB -0.555 31.276 31.823 0.013 0.000 0.675 20 V HN 0.191 nan 8.190 nan 0.000 0.461 21 N N 0.955 119.661 118.700 0.009 0.000 2.120 21 N HA -0.101 4.639 4.740 0.000 0.000 0.188 21 N C 1.839 177.352 175.510 0.005 0.000 1.024 21 N CA 1.854 54.908 53.050 0.007 0.000 0.852 21 N CB -0.623 37.868 38.487 0.007 0.000 1.003 21 N HN 0.499 nan 8.380 nan 0.000 0.424 22 V N 1.540 121.457 119.914 0.005 0.000 2.295 22 V HA -0.191 3.929 4.120 0.000 0.000 0.246 22 V C 2.411 178.505 176.094 0.000 0.000 1.049 22 V CA 1.212 63.514 62.300 0.002 0.000 1.024 22 V CB -0.568 31.257 31.823 0.003 0.000 0.648 22 V HN 0.211 nan 8.190 nan 0.000 0.447 23 L N 0.705 121.928 121.223 0.000 0.000 1.994 23 L HA -0.082 4.258 4.340 0.000 0.000 0.208 23 L C 2.453 179.322 176.870 -0.002 0.000 1.071 23 L CA 2.427 57.265 54.840 -0.003 0.000 0.745 23 L CB -0.793 41.264 42.059 -0.003 0.000 0.892 23 L HN 0.204 nan 8.230 nan 0.000 0.431 24 A N -0.732 122.088 122.820 0.001 0.000 1.933 24 A HA -0.224 4.097 4.320 0.000 0.000 0.218 24 A C 1.968 179.552 177.584 0.001 0.000 1.175 24 A CA 1.941 53.980 52.037 0.002 0.000 0.628 24 A CB -0.882 18.121 19.000 0.005 0.000 0.814 24 A HN 0.573 nan 8.150 nan 0.000 0.444 25 D N -0.061 120.339 120.400 0.001 0.000 2.144 25 D HA 0.003 4.643 4.640 0.000 0.000 0.200 25 D C 2.182 178.480 176.300 -0.002 0.000 0.978 25 D CA 1.416 55.416 54.000 0.000 0.000 0.833 25 D CB -0.342 40.459 40.800 0.001 0.000 0.961 25 D HN 0.429 nan 8.370 nan 0.000 0.470 26 A N 0.319 123.137 122.820 -0.003 0.000 1.929 26 A HA -0.072 4.248 4.320 0.000 0.000 0.216 26 A C 2.459 180.040 177.584 -0.006 0.000 1.176 26 A CA 0.870 52.903 52.037 -0.005 0.000 0.628 26 A CB -0.529 18.466 19.000 -0.007 0.000 0.816 26 A HN 0.131 nan 8.150 nan 0.000 0.444 27 V N 1.374 121.285 119.914 -0.006 0.000 2.323 27 V HA -0.245 3.876 4.120 0.000 0.000 0.244 27 V C 2.551 178.643 176.094 -0.004 0.000 1.041 27 V CA 2.207 64.503 62.300 -0.006 0.000 1.025 27 V CB -0.678 31.141 31.823 -0.006 0.000 0.656 27 V HN 0.843 nan 8.190 nan 0.000 0.451 28 K N 1.494 121.893 120.400 -0.002 0.000 2.280 28 K HA -0.129 4.192 4.320 0.000 0.000 0.202 28 K C 1.815 178.415 176.600 -0.001 0.000 1.047 28 K CA 1.815 58.102 56.287 -0.000 0.000 0.942 28 K CB -0.738 31.764 32.500 0.002 0.000 0.739 28 K HN 0.499 nan 8.250 nan 0.000 0.457 29 V N 0.042 119.955 119.914 -0.002 0.000 3.078 29 V HA -0.124 3.996 4.120 0.000 0.000 0.265 29 V C 2.054 178.146 176.094 -0.003 0.000 1.122 29 V CA 1.716 64.015 62.300 -0.002 0.000 1.141 29 V CB -1.076 30.746 31.823 -0.003 0.000 0.735 29 V HN 0.551 nan 8.190 nan 0.000 0.498 30 T N -2.273 112.278 114.554 -0.005 0.000 3.107 30 T HA 0.282 4.632 4.350 0.000 0.000 0.249 30 T C 0.498 175.194 174.700 -0.006 0.000 1.096 30 T CA -0.117 61.979 62.100 -0.006 0.000 1.012 30 T CB -0.178 68.685 68.868 -0.009 0.000 0.977 30 T HN 0.386 nan 8.240 nan 0.000 0.527 31 L N 2.665 123.886 121.223 -0.003 0.000 2.416 31 L HA 0.549 4.889 4.340 0.000 0.000 0.272 31 L C 0.825 177.694 176.870 -0.002 0.000 1.161 31 L CA 1.541 56.380 54.840 -0.002 0.000 0.845 31 L CB -0.432 41.628 42.059 0.002 0.000 1.119 31 L HN 0.670 nan 8.230 nan 0.000 0.464 32 G N 4.393 113.191 108.800 -0.004 0.000 2.828 32 G HA2 -0.184 3.776 3.960 0.000 0.000 0.463 32 G HA3 -0.184 3.776 3.960 0.000 0.000 0.463 32 G C -1.764 173.128 174.900 -0.013 0.000 1.394 32 G CA -0.291 44.805 45.100 -0.007 0.000 0.862 32 G HN 0.649 nan 8.290 nan 0.000 0.540 33 P HA -0.053 nan 4.420 nan 0.000 0.219 33 P C 0.949 178.236 177.300 -0.021 0.000 1.146 33 P CA 1.390 64.473 63.100 -0.027 0.000 0.808 33 P CB 0.091 31.765 31.700 -0.043 0.000 0.779 34 K N 0.200 120.592 120.400 -0.014 0.000 2.493 34 K HA 0.248 4.568 4.320 0.000 0.000 0.207 34 K C 1.049 177.647 176.600 -0.004 0.000 1.033 34 K CA -0.215 56.067 56.287 -0.008 0.000 1.161 34 K CB 0.093 32.593 32.500 0.000 0.000 0.873 34 K HN 0.065 nan 8.250 nan 0.000 0.491 35 G N 1.659 110.455 108.800 -0.006 0.000 2.414 35 G HA2 0.018 3.979 3.960 0.000 0.000 0.236 35 G HA3 0.018 3.979 3.960 0.000 0.000 0.236 35 G C 0.187 175.084 174.900 -0.006 0.000 1.293 35 G CA -0.302 44.794 45.100 -0.005 0.000 0.869 35 G HN 0.076 nan 8.290 nan 0.000 0.556 36 R N 1.027 121.524 120.500 -0.005 0.000 2.553 36 R HA 0.217 4.557 4.340 0.000 0.000 0.263 36 R C 0.127 176.424 176.300 -0.006 0.000 1.066 36 R CA -0.752 55.345 56.100 -0.005 0.000 1.135 36 R CB 0.463 30.761 30.300 -0.003 0.000 1.148 36 R HN 0.654 nan 8.270 nan 0.000 0.558 37 N N -0.871 117.825 118.700 -0.006 0.000 2.515 37 N HA 0.308 5.049 4.740 0.000 0.000 0.279 37 N C -0.905 174.601 175.510 -0.007 0.000 1.164 37 N CA -0.412 52.634 53.050 -0.007 0.000 0.982 37 N CB 1.224 39.707 38.487 -0.007 0.000 1.170 37 N HN 0.086 nan 8.380 nan 0.000 0.474 38 V N 1.735 121.644 119.914 -0.009 0.000 2.604 38 V HA 0.369 4.489 4.120 0.000 0.000 0.305 38 V C -0.438 175.650 176.094 -0.010 0.000 1.043 38 V CA -0.800 61.494 62.300 -0.009 0.000 0.888 38 V CB 1.876 33.693 31.823 -0.010 0.000 0.995 38 V HN 0.317 nan 8.190 nan 0.000 0.429 39 V N 6.122 126.030 119.914 -0.010 0.000 2.370 39 V HA 0.480 4.600 4.120 0.000 0.000 0.283 39 V C -0.260 175.826 176.094 -0.014 0.000 1.023 39 V CA -0.446 61.847 62.300 -0.011 0.000 0.857 39 V CB 1.419 33.236 31.823 -0.009 0.000 0.985 39 V HN 0.621 nan 8.190 nan 0.000 0.443 40 L N 3.786 125.000 121.223 -0.015 0.000 2.305 40 L HA 0.516 4.856 4.340 0.000 0.000 0.284 40 L C -0.032 176.825 176.870 -0.022 0.000 1.013 40 L CA -0.589 54.239 54.840 -0.019 0.000 0.819 40 L CB 1.495 43.543 42.059 -0.020 0.000 1.227 40 L HN 0.508 nan 8.230 nan 0.000 0.417 41 D N 3.393 123.777 120.400 -0.028 0.000 2.399 41 D HA 0.183 4.823 4.640 0.000 0.000 0.241 41 D C -0.437 175.835 176.300 -0.047 0.000 1.133 41 D CA 0.386 54.365 54.000 -0.036 0.000 0.890 41 D CB 0.967 41.742 40.800 -0.042 0.000 1.201 41 D HN 0.366 nan 8.370 nan 0.000 0.432 42 K N 0.285 120.653 120.400 -0.053 0.000 2.375 42 K HA 0.212 4.532 4.320 0.000 0.000 0.249 42 K C 1.071 177.586 176.600 -0.141 0.000 0.942 42 K CA -0.592 55.653 56.287 -0.071 0.000 0.806 42 K CB 1.694 34.178 32.500 -0.026 0.000 1.227 42 K HN 0.380 nan 8.250 nan 0.000 0.430 43 S N 0.967 116.511 115.700 -0.260 0.000 2.423 43 S HA -0.018 4.452 4.470 0.000 0.000 0.231 43 S C 0.311 174.471 174.600 -0.734 0.000 1.014 43 S CA 0.748 58.613 58.200 -0.557 0.000 0.965 43 S CB -0.193 62.530 63.200 -0.794 0.000 0.785 43 S HN 0.380 nan 8.310 nan 0.000 0.495 44 F N 0.952 120.898 119.950 -0.006 0.000 2.569 44 F HA 0.693 5.220 4.527 0.000 0.000 0.312 44 F C 0.871 176.667 175.800 -0.006 0.000 1.109 44 F CA -0.338 57.659 58.000 -0.006 0.000 0.919 44 F CB 1.517 40.514 39.000 -0.006 0.000 1.211 44 F HN 0.390 nan 8.300 nan 0.000 0.446 45 G N 0.996 109.911 108.800 0.191 0.000 2.632 45 G HA2 0.301 4.261 3.960 0.000 0.000 0.224 45 G HA3 0.301 4.261 3.960 0.000 0.000 0.224 45 G C -0.686 174.248 174.900 0.056 0.000 1.341 45 G CA -0.562 44.599 45.100 0.101 0.000 0.880 45 G HN 1.267 nan 8.290 nan 0.000 0.566 46 A N 0.857 123.700 122.820 0.038 0.000 2.407 46 A HA 0.720 5.041 4.320 0.000 0.000 0.248 46 A C -1.248 176.344 177.584 0.014 0.000 1.082 46 A CA -0.042 52.008 52.037 0.021 0.000 0.785 46 A CB -0.195 18.815 19.000 0.016 0.000 1.020 46 A HN 0.723 nan 8.150 nan 0.000 0.489 47 P HA 0.227 nan 4.420 nan 0.000 0.271 47 P C -0.212 177.087 177.300 -0.002 0.000 1.233 47 P CA 0.021 63.118 63.100 -0.004 0.000 0.789 47 P CB 0.370 32.066 31.700 -0.008 0.000 0.951 48 T N 1.683 116.233 114.554 -0.006 0.000 2.806 48 T HA 0.456 4.807 4.350 0.000 0.000 0.290 48 T C 0.250 174.945 174.700 -0.008 0.000 0.966 48 T CA -0.137 61.960 62.100 -0.006 0.000 1.060 48 T CB -0.066 68.797 68.868 -0.009 0.000 0.927 48 T HN 0.170 nan 8.240 nan 0.000 0.485 49 I N 2.872 123.438 120.570 -0.007 0.000 2.355 49 I HA 0.444 4.614 4.170 0.000 0.000 0.288 49 I C 0.384 176.495 176.117 -0.009 0.000 0.999 49 I CA -0.461 60.835 61.300 -0.007 0.000 1.163 49 I CB 1.700 39.697 38.000 -0.006 0.000 1.316 49 I HN 0.526 nan 8.210 nan 0.000 0.454 50 T N 4.487 119.035 114.554 -0.010 0.000 2.883 50 T HA 0.435 4.785 4.350 0.000 0.000 0.296 50 T C -0.035 174.657 174.700 -0.012 0.000 1.117 50 T CA -0.548 61.545 62.100 -0.012 0.000 1.006 50 T CB 1.800 70.660 68.868 -0.014 0.000 1.191 50 T HN 0.643 nan 8.240 nan 0.000 0.508 51 K N 1.305 121.697 120.400 -0.013 0.000 2.506 51 K HA 0.211 4.532 4.320 0.000 0.000 0.204 51 K C -0.802 175.789 176.600 -0.015 0.000 1.045 51 K CA -0.220 56.059 56.287 -0.013 0.000 1.074 51 K CB 0.562 33.054 32.500 -0.013 0.000 0.842 51 K HN 0.500 nan 8.250 nan 0.000 0.514 52 D N -0.161 120.228 120.400 -0.017 0.000 2.359 52 D HA 0.146 4.786 4.640 0.000 0.000 0.230 52 D C 1.262 177.550 176.300 -0.020 0.000 1.118 52 D CA -0.247 53.741 54.000 -0.021 0.000 0.844 52 D CB 1.334 42.120 40.800 -0.024 0.000 1.059 52 D HN 0.143 nan 8.370 nan 0.000 0.493 53 G N 2.472 111.261 108.800 -0.019 0.000 2.469 53 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 53 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 53 G C 1.488 176.376 174.900 -0.021 0.000 1.150 53 G CA 0.951 46.040 45.100 -0.018 0.000 0.763 53 G HN 0.489 nan 8.290 nan 0.000 0.561 54 V N 1.057 120.955 119.914 -0.026 0.000 2.343 54 V HA -0.203 3.918 4.120 0.000 0.000 0.247 54 V C 3.113 179.191 176.094 -0.028 0.000 1.051 54 V CA 2.244 64.526 62.300 -0.029 0.000 1.036 54 V CB -0.668 31.135 31.823 -0.035 0.000 0.654 54 V HN 0.384 nan 8.190 nan 0.000 0.451 55 S N -0.035 115.650 115.700 -0.026 0.000 2.370 55 S HA -0.179 4.291 4.470 0.000 0.000 0.226 55 S C 2.000 176.587 174.600 -0.022 0.000 1.033 55 S CA 1.627 59.812 58.200 -0.024 0.000 1.011 55 S CB -0.286 62.901 63.200 -0.022 0.000 0.852 55 S HN 0.409 nan 8.310 nan 0.000 0.457 56 V N 1.977 121.879 119.914 -0.020 0.000 2.307 56 V HA -0.159 3.961 4.120 0.000 0.000 0.245 56 V C 2.689 178.771 176.094 -0.020 0.000 1.045 56 V CA 1.611 63.900 62.300 -0.019 0.000 1.024 56 V CB -1.310 30.504 31.823 -0.016 0.000 0.651 56 V HN 0.536 nan 8.190 nan 0.000 0.449 57 A N 0.020 122.828 122.820 -0.020 0.000 1.908 57 A HA -0.260 4.060 4.320 0.000 0.000 0.218 57 A C 2.367 179.936 177.584 -0.025 0.000 1.181 57 A CA 1.950 53.974 52.037 -0.021 0.000 0.627 57 A CB -0.580 18.406 19.000 -0.023 0.000 0.818 57 A HN 0.490 nan 8.150 nan 0.000 0.445 58 R N -0.556 119.928 120.500 -0.027 0.000 2.127 58 R HA -0.127 4.213 4.340 0.000 0.000 0.238 58 R C 1.621 177.903 176.300 -0.029 0.000 1.134 58 R CA 1.368 57.450 56.100 -0.030 0.000 0.975 58 R CB -0.221 30.059 30.300 -0.032 0.000 0.865 58 R HN 0.518 nan 8.270 nan 0.000 0.447 59 E N 0.275 120.459 120.200 -0.027 0.000 2.371 59 E HA -0.002 4.348 4.350 0.000 0.000 0.194 59 E C 0.541 177.126 176.600 -0.025 0.000 1.012 59 E CA 0.304 56.688 56.400 -0.027 0.000 0.860 59 E CB 0.156 29.841 29.700 -0.026 0.000 0.811 59 E HN 0.175 nan 8.360 nan 0.000 0.502 60 I N 2.131 122.688 120.570 -0.023 0.000 2.517 60 I HA 0.121 4.291 4.170 0.000 0.000 0.285 60 I C 0.396 176.500 176.117 -0.021 0.000 1.106 60 I CA 0.308 61.596 61.300 -0.020 0.000 1.402 60 I CB -0.061 37.929 38.000 -0.016 0.000 1.399 60 I HN -0.041 nan 8.210 nan 0.000 0.535 61 E N 6.935 127.122 120.200 -0.021 0.000 2.321 61 E HA 0.553 4.903 4.350 0.000 0.000 0.281 61 E C -1.746 174.842 176.600 -0.020 0.000 0.910 61 E CA -0.606 55.780 56.400 -0.023 0.000 0.770 61 E CB 2.112 31.796 29.700 -0.028 0.000 1.225 61 E HN 0.450 nan 8.360 nan 0.000 0.417 62 L N 3.110 124.322 121.223 -0.018 0.000 2.322 62 L HA 0.417 4.757 4.340 0.000 0.000 0.269 62 L C 1.425 178.285 176.870 -0.016 0.000 1.012 62 L CA -0.600 54.233 54.840 -0.013 0.000 0.815 62 L CB 1.598 43.656 42.059 -0.003 0.000 1.295 62 L HN 0.752 nan 8.230 nan 0.000 0.438 63 E N 0.620 120.814 120.200 -0.010 0.000 2.028 63 E HA -0.172 4.178 4.350 0.000 0.000 0.191 63 E C 0.508 177.103 176.600 -0.010 0.000 0.988 63 E CA 0.611 57.004 56.400 -0.012 0.000 0.799 63 E CB 0.222 29.919 29.700 -0.005 0.000 0.755 63 E HN 0.676 nan 8.360 nan 0.000 0.447 64 D N 0.578 120.984 120.400 0.010 0.000 2.450 64 D HA -0.079 4.562 4.640 0.000 0.000 0.247 64 D C 0.668 176.968 176.300 -0.001 0.000 1.162 64 D CA 0.115 54.135 54.000 0.033 0.000 0.879 64 D CB 0.936 41.779 40.800 0.072 0.000 1.163 64 D HN 0.063 nan 8.370 nan 0.000 0.472 65 K N 3.629 123.988 120.400 -0.068 0.000 2.097 65 K HA -0.152 4.168 4.320 0.000 0.000 0.206 65 K C 1.915 178.356 176.600 -0.264 0.000 1.049 65 K CA 1.105 57.260 56.287 -0.221 0.000 0.933 65 K CB -0.273 31.994 32.500 -0.388 0.000 0.717 65 K HN 0.490 nan 8.250 nan 0.000 0.442 66 F N 1.756 121.693 119.950 -0.021 0.000 2.163 66 F HA -0.039 4.488 4.527 0.000 0.000 0.297 66 F C 2.387 178.176 175.800 -0.020 0.000 1.094 66 F CA 0.974 58.960 58.000 -0.024 0.000 1.290 66 F CB -0.417 38.568 39.000 -0.025 0.000 1.017 66 F HN 0.077 nan 8.300 nan 0.000 0.483 67 E N 0.033 120.331 120.200 0.163 0.000 2.077 67 E HA -0.264 4.087 4.350 0.000 0.000 0.193 67 E C 1.826 178.450 176.600 0.040 0.000 0.989 67 E CA 1.364 57.815 56.400 0.084 0.000 0.800 67 E CB -0.355 29.382 29.700 0.062 0.000 0.746 67 E HN 0.305 nan 8.360 nan 0.000 0.452 68 N N 0.625 119.333 118.700 0.013 0.000 2.120 68 N HA -0.159 4.581 4.740 0.000 0.000 0.188 68 N C 1.735 177.236 175.510 -0.016 0.000 1.024 68 N CA 1.309 54.350 53.050 -0.014 0.000 0.852 68 N CB 0.006 38.469 38.487 -0.040 0.000 1.003 68 N HN 0.081 nan 8.380 nan 0.000 0.424 69 M N -0.763 118.825 119.600 -0.019 0.000 2.108 69 M HA -0.055 4.425 4.480 0.000 0.000 0.261 69 M C 2.205 178.511 176.300 0.010 0.000 1.066 69 M CA 1.744 57.036 55.300 -0.014 0.000 1.107 69 M CB -0.648 31.945 32.600 -0.012 0.000 1.356 69 M HN 0.327 nan 8.290 nan 0.000 0.406 70 G N -0.142 108.676 108.800 0.030 0.000 2.418 70 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 70 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 70 G C 1.619 176.528 174.900 0.014 0.000 1.158 70 G CA 1.016 46.132 45.100 0.027 0.000 0.771 70 G HN 0.547 nan 8.290 nan 0.000 0.545 71 A N 0.098 122.923 122.820 0.009 0.000 1.898 71 A HA -0.049 4.272 4.320 0.000 0.000 0.216 71 A C 2.411 179.992 177.584 -0.005 0.000 1.181 71 A CA 1.894 53.932 52.037 0.002 0.000 0.620 71 A CB -0.321 18.678 19.000 -0.002 0.000 0.819 71 A HN 0.306 nan 8.150 nan 0.000 0.442 72 Q N -0.577 119.217 119.800 -0.010 0.000 2.167 72 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 72 Q C 2.095 178.089 176.000 -0.011 0.000 0.970 72 Q CA 1.360 57.154 55.803 -0.015 0.000 0.855 72 Q CB -0.539 28.186 28.738 -0.022 0.000 0.911 72 Q HN 0.775 nan 8.270 nan 0.000 0.438 73 M N -0.455 119.143 119.600 -0.003 0.000 2.099 73 M HA -0.114 4.366 4.480 0.000 0.000 0.262 73 M C 2.233 178.536 176.300 0.005 0.000 1.067 73 M CA 1.127 56.428 55.300 0.003 0.000 1.124 73 M CB -0.371 32.235 32.600 0.010 0.000 1.353 73 M HN 0.056 nan 8.290 nan 0.000 0.410 74 V N 0.178 120.096 119.914 0.007 0.000 2.809 74 V HA -0.204 3.916 4.120 0.000 0.000 0.256 74 V C 2.015 178.108 176.094 -0.001 0.000 1.080 74 V CA 1.722 64.027 62.300 0.009 0.000 1.102 74 V CB -0.447 31.383 31.823 0.011 0.000 0.705 74 V HN 0.398 nan 8.190 nan 0.000 0.475 75 K N -0.249 120.146 120.400 -0.009 0.000 2.209 75 K HA -0.138 4.182 4.320 0.000 0.000 0.204 75 K C 2.050 178.631 176.600 -0.032 0.000 1.048 75 K CA 1.376 57.651 56.287 -0.020 0.000 0.940 75 K CB -0.032 32.455 32.500 -0.022 0.000 0.729 75 K HN 0.442 nan 8.250 nan 0.000 0.451 76 E N 0.093 120.275 120.200 -0.029 0.000 2.268 76 E HA -0.138 4.213 4.350 0.000 0.000 0.195 76 E C 1.890 178.448 176.600 -0.070 0.000 0.995 76 E CA 0.687 57.059 56.400 -0.045 0.000 0.836 76 E CB -0.002 29.684 29.700 -0.023 0.000 0.763 76 E HN 0.110 nan 8.360 nan 0.000 0.491 77 V N 1.534 121.428 119.914 -0.032 0.000 2.237 77 V HA -0.278 3.842 4.120 0.000 0.000 0.245 77 V C 2.477 178.527 176.094 -0.073 0.000 1.046 77 V CA 1.949 64.240 62.300 -0.015 0.000 1.007 77 V CB -0.957 30.887 31.823 0.036 0.000 0.638 77 V HN 0.259 nan 8.190 nan 0.000 0.445 78 A N 0.898 123.688 122.820 -0.050 0.000 1.873 78 A HA -0.282 4.038 4.320 0.000 0.000 0.218 78 A C 2.560 180.085 177.584 -0.098 0.000 1.193 78 A CA 3.055 55.058 52.037 -0.055 0.000 0.629 78 A CB -1.100 17.877 19.000 -0.037 0.000 0.826 78 A HN 0.713 nan 8.150 nan 0.000 0.447 79 S N 0.136 115.773 115.700 -0.105 0.000 2.359 79 S HA -0.251 4.220 4.470 0.000 0.000 0.224 79 S C 1.885 176.367 174.600 -0.196 0.000 1.035 79 S CA 1.678 59.807 58.200 -0.118 0.000 1.018 79 S CB -0.480 62.664 63.200 -0.093 0.000 0.876 79 S HN 0.623 nan 8.310 nan 0.000 0.448 80 K N 1.768 121.972 120.400 -0.327 0.000 2.026 80 K HA 0.083 4.404 4.320 0.000 0.000 0.208 80 K C 2.620 178.809 176.600 -0.685 0.000 1.048 80 K CA 1.169 57.087 56.287 -0.614 0.000 0.929 80 K CB -0.593 31.271 32.500 -1.060 0.000 0.713 80 K HN 0.482 nan 8.250 nan 0.000 0.439 81 A N 1.800 124.301 122.820 -0.532 0.000 1.933 81 A HA -0.236 4.084 4.320 0.000 0.000 0.218 81 A C 1.953 179.493 177.584 -0.073 0.000 1.175 81 A CA 1.892 53.832 52.037 -0.161 0.000 0.628 81 A CB -0.645 18.360 19.000 0.008 0.000 0.814 81 A HN 0.274 nan 8.150 nan 0.000 0.444 82 N N 0.511 119.153 118.700 -0.097 0.000 2.039 82 N HA -0.158 4.582 4.740 0.000 0.000 0.193 82 N C 1.198 176.690 175.510 -0.030 0.000 1.044 82 N CA 1.907 54.926 53.050 -0.050 0.000 0.847 82 N CB -0.386 38.065 38.487 -0.060 0.000 1.030 82 N HN 0.400 nan 8.380 nan 0.000 0.422 83 D N -0.110 120.250 120.400 -0.067 0.000 2.149 83 D HA -0.119 4.522 4.640 0.000 0.000 0.198 83 D C 1.642 177.940 176.300 -0.003 0.000 0.990 83 D CA 1.391 55.368 54.000 -0.040 0.000 0.839 83 D CB -0.441 40.315 40.800 -0.073 0.000 0.948 83 D HN 0.446 nan 8.370 nan 0.000 0.460 84 A N 0.200 123.020 122.820 0.000 0.000 1.930 84 A HA 0.260 4.580 4.320 0.000 0.000 0.215 84 A C 2.032 179.669 177.584 0.087 0.000 1.176 84 A CA 1.761 53.843 52.037 0.075 0.000 0.632 84 A CB 0.039 19.157 19.000 0.198 0.000 0.819 84 A HN 0.241 nan 8.150 nan 0.000 0.445 85 A N -2.864 120.015 122.820 0.099 0.000 2.498 85 A HA 0.469 4.789 4.320 0.000 0.000 0.238 85 A C 1.582 179.302 177.584 0.226 0.000 1.225 85 A CA 1.049 53.163 52.037 0.129 0.000 0.978 85 A CB -0.314 18.753 19.000 0.111 0.000 1.142 85 A HN 1.841 nan 8.150 nan 0.000 0.552 86 G N -0.289 108.601 108.800 0.151 0.000 2.225 86 G HA2 -0.159 3.801 3.960 0.000 0.000 0.267 86 G HA3 -0.159 3.801 3.960 0.000 0.000 0.267 86 G C -0.197 174.673 174.900 -0.051 0.000 1.024 86 G CA 0.901 46.038 45.100 0.062 0.000 0.784 86 G HN 0.851 nan 8.290 nan 0.000 0.507 87 D N -2.902 117.505 120.400 0.012 0.000 2.755 87 D HA 0.552 5.192 4.640 0.000 0.000 0.277 87 D C 0.804 177.114 176.300 0.017 0.000 1.261 87 D CA 1.227 55.224 54.000 -0.006 0.000 0.759 87 D CB 0.119 40.925 40.800 0.011 0.000 1.279 87 D HN 1.400 nan 8.370 nan 0.000 0.420 88 G N 0.234 109.039 108.800 0.009 0.000 2.176 88 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 88 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 88 G C 0.937 175.847 174.900 0.017 0.000 1.024 88 G CA 1.767 46.878 45.100 0.019 0.000 0.755 88 G HN 0.925 nan 8.290 nan 0.000 0.507 89 T N -3.814 110.741 114.554 0.001 0.000 2.904 89 T HA -0.036 4.314 4.350 0.000 0.000 0.267 89 T C 2.231 176.931 174.700 -0.000 0.000 1.059 89 T CA 2.304 64.401 62.100 -0.005 0.000 1.137 89 T CB -0.313 68.541 68.868 -0.023 0.000 0.879 89 T HN 0.272 nan 8.240 nan 0.000 0.467 90 T N 2.041 116.594 114.554 -0.002 0.000 2.737 90 T HA -0.063 4.287 4.350 0.000 0.000 0.265 90 T C 2.227 176.932 174.700 0.008 0.000 1.038 90 T CA 1.796 63.896 62.100 0.000 0.000 1.144 90 T CB -0.924 67.942 68.868 -0.003 0.000 0.866 90 T HN 0.478 nan 8.240 nan 0.000 0.434 91 T N 2.161 116.723 114.554 0.012 0.000 2.720 91 T HA -0.080 4.270 4.350 0.000 0.000 0.268 91 T C 2.391 177.106 174.700 0.025 0.000 1.037 91 T CA 1.256 63.367 62.100 0.018 0.000 1.144 91 T CB -0.583 68.298 68.868 0.022 0.000 0.864 91 T HN 0.432 nan 8.240 nan 0.000 0.444 92 A N 1.220 124.059 122.820 0.032 0.000 1.933 92 A HA -0.137 4.183 4.320 0.000 0.000 0.218 92 A C 2.553 180.158 177.584 0.035 0.000 1.175 92 A CA 2.106 54.171 52.037 0.046 0.000 0.628 92 A CB -1.196 17.841 19.000 0.061 0.000 0.814 92 A HN 0.491 nan 8.150 nan 0.000 0.444 93 T N -0.370 114.197 114.554 0.022 0.000 2.821 93 T HA -0.107 4.243 4.350 0.000 0.000 0.267 93 T C 1.975 176.685 174.700 0.016 0.000 1.046 93 T CA 1.710 63.819 62.100 0.016 0.000 1.139 93 T CB -0.587 68.285 68.868 0.006 0.000 0.871 93 T HN 0.643 nan 8.240 nan 0.000 0.454 94 V N 0.445 120.368 119.914 0.015 0.000 2.548 94 V HA 0.028 4.148 4.120 0.000 0.000 0.249 94 V C 2.146 178.250 176.094 0.016 0.000 1.055 94 V CA 1.259 63.567 62.300 0.013 0.000 1.065 94 V CB -0.906 30.923 31.823 0.011 0.000 0.681 94 V HN 0.446 nan 8.190 nan 0.000 0.462 95 L N 0.715 121.950 121.223 0.020 0.000 2.027 95 L HA -0.016 4.324 4.340 0.000 0.000 0.206 95 L C 3.071 179.955 176.870 0.023 0.000 1.074 95 L CA 1.745 56.598 54.840 0.022 0.000 0.745 95 L CB -0.920 41.155 42.059 0.027 0.000 0.898 95 L HN 0.443 nan 8.230 nan 0.000 0.433 96 A N -0.528 122.308 122.820 0.027 0.000 1.902 96 A HA -0.294 4.027 4.320 0.000 0.000 0.217 96 A C 2.266 179.862 177.584 0.020 0.000 1.181 96 A CA 1.932 53.985 52.037 0.027 0.000 0.623 96 A CB -0.622 18.397 19.000 0.032 0.000 0.818 96 A HN 0.513 nan 8.150 nan 0.000 0.443 97 Q N -0.521 119.289 119.800 0.017 0.000 2.084 97 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 97 Q C 2.167 178.175 176.000 0.012 0.000 0.978 97 Q CA 1.647 57.458 55.803 0.013 0.000 0.844 97 Q CB -0.351 28.393 28.738 0.011 0.000 0.898 97 Q HN 0.591 nan 8.270 nan 0.000 0.426 98 A N 0.735 123.562 122.820 0.012 0.000 1.902 98 A HA -0.148 4.172 4.320 0.000 0.000 0.217 98 A C 1.974 179.565 177.584 0.011 0.000 1.181 98 A CA 1.335 53.378 52.037 0.011 0.000 0.623 98 A CB -0.571 18.436 19.000 0.011 0.000 0.818 98 A HN 0.485 nan 8.150 nan 0.000 0.443 99 I N -0.564 120.014 120.570 0.013 0.000 2.286 99 I HA -0.201 3.969 4.170 0.000 0.000 0.245 99 I C 2.275 178.400 176.117 0.012 0.000 1.104 99 I CA 1.089 62.397 61.300 0.012 0.000 1.397 99 I CB -0.311 37.698 38.000 0.014 0.000 1.072 99 I HN 0.277 nan 8.210 nan 0.000 0.417 100 I N 0.391 120.970 120.570 0.014 0.000 2.179 100 I HA -0.274 3.896 4.170 0.000 0.000 0.242 100 I C 2.583 178.707 176.117 0.011 0.000 1.088 100 I CA 1.536 62.844 61.300 0.014 0.000 1.357 100 I CB -0.586 37.423 38.000 0.015 0.000 1.051 100 I HN 0.225 nan 8.210 nan 0.000 0.409 101 T N 0.256 114.816 114.554 0.010 0.000 2.652 101 T HA -0.175 4.175 4.350 0.000 0.000 0.267 101 T C 1.828 176.532 174.700 0.007 0.000 1.039 101 T CA 1.376 63.481 62.100 0.008 0.000 1.153 101 T CB -0.179 68.694 68.868 0.008 0.000 0.863 101 T HN 0.285 nan 8.240 nan 0.000 0.428 102 E N 0.519 120.724 120.200 0.007 0.000 2.152 102 E HA 0.017 4.368 4.350 0.000 0.000 0.192 102 E C 2.523 179.127 176.600 0.007 0.000 0.983 102 E CA 0.893 57.297 56.400 0.006 0.000 0.818 102 E CB -0.748 28.956 29.700 0.006 0.000 0.758 102 E HN 0.567 nan 8.360 nan 0.000 0.467 103 G N 1.263 110.067 108.800 0.008 0.000 2.402 103 G HA2 -0.194 3.767 3.960 0.000 0.000 0.216 103 G HA3 -0.194 3.767 3.960 0.000 0.000 0.216 103 G C 1.715 176.620 174.900 0.008 0.000 1.162 103 G CA 0.314 45.419 45.100 0.008 0.000 0.777 103 G HN 0.172 nan 8.290 nan 0.000 0.539 104 L N -0.199 121.029 121.223 0.008 0.000 2.141 104 L HA -0.012 4.329 4.340 0.000 0.000 0.209 104 L C 2.900 179.773 176.870 0.006 0.000 1.094 104 L CA 0.934 55.779 54.840 0.008 0.000 0.763 104 L CB -0.268 41.795 42.059 0.008 0.000 0.908 104 L HN 0.194 nan 8.230 nan 0.000 0.437 105 K N 0.097 120.501 120.400 0.005 0.000 2.057 105 K HA -0.144 4.176 4.320 0.000 0.000 0.206 105 K C 2.226 178.829 176.600 0.004 0.000 1.050 105 K CA 1.333 57.623 56.287 0.004 0.000 0.935 105 K CB -0.118 32.384 32.500 0.004 0.000 0.715 105 K HN 0.271 nan 8.250 nan 0.000 0.439 106 A N 0.703 123.526 122.820 0.005 0.000 1.933 106 A HA -0.118 4.202 4.320 0.000 0.000 0.218 106 A C 2.250 179.837 177.584 0.005 0.000 1.175 106 A CA 1.354 53.394 52.037 0.005 0.000 0.628 106 A CB -0.553 18.450 19.000 0.005 0.000 0.814 106 A HN 0.102 nan 8.150 nan 0.000 0.444 107 V N -0.157 119.760 119.914 0.006 0.000 2.343 107 V HA -0.251 3.869 4.120 0.000 0.000 0.247 107 V C 3.032 179.130 176.094 0.006 0.000 1.051 107 V CA 1.934 64.238 62.300 0.007 0.000 1.036 107 V CB -1.172 30.656 31.823 0.009 0.000 0.654 107 V HN 0.607 nan 8.190 nan 0.000 0.451 108 A N -0.121 122.702 122.820 0.005 0.000 2.019 108 A HA -0.026 4.294 4.320 0.000 0.000 0.219 108 A C 2.250 179.835 177.584 0.003 0.000 1.164 108 A CA 1.682 53.721 52.037 0.003 0.000 0.644 108 A CB -0.558 18.444 19.000 0.002 0.000 0.805 108 A HN 0.590 nan 8.150 nan 0.000 0.449 109 A N -1.867 120.954 122.820 0.003 0.000 2.235 109 A HA 0.389 4.709 4.320 0.000 0.000 0.208 109 A C 1.783 179.369 177.584 0.002 0.000 1.172 109 A CA 1.298 53.336 52.037 0.002 0.000 0.786 109 A CB -0.819 18.183 19.000 0.002 0.000 0.804 109 A HN 1.836 nan 8.150 nan 0.000 0.479 110 G N -2.088 106.714 108.800 0.003 0.000 2.159 110 G HA2 -0.216 3.744 3.960 0.000 0.000 0.227 110 G HA3 -0.216 3.744 3.960 0.000 0.000 0.227 110 G C 0.168 175.070 174.900 0.004 0.000 0.986 110 G CA 0.178 45.280 45.100 0.003 0.000 0.651 110 G HN 0.365 nan 8.290 nan 0.000 0.523 111 M N 0.849 120.451 119.600 0.004 0.000 2.241 111 M HA 0.227 4.708 4.480 0.000 0.000 0.335 111 M C 0.756 177.059 176.300 0.006 0.000 1.122 111 M CA -0.464 54.839 55.300 0.004 0.000 1.164 111 M CB 0.459 33.062 32.600 0.004 0.000 1.459 111 M HN 0.172 nan 8.290 nan 0.000 0.461 112 N N 3.046 121.749 118.700 0.006 0.000 2.438 112 N HA 0.051 4.791 4.740 0.000 0.000 0.267 112 N C -2.100 173.415 175.510 0.008 0.000 1.222 112 N CA -1.071 51.983 53.050 0.007 0.000 0.930 112 N CB 1.020 39.511 38.487 0.006 0.000 1.083 112 N HN 0.301 nan 8.380 nan 0.000 0.476 113 P HA -0.149 nan 4.420 nan 0.000 0.215 113 P C 1.695 179.001 177.300 0.010 0.000 1.157 113 P CA 1.410 64.517 63.100 0.011 0.000 0.874 113 P CB 0.191 31.899 31.700 0.014 0.000 0.790 114 M N -0.893 118.713 119.600 0.010 0.000 2.149 114 M HA -0.143 4.337 4.480 0.000 0.000 0.261 114 M C 1.475 177.779 176.300 0.007 0.000 1.064 114 M CA 1.658 56.964 55.300 0.009 0.000 1.102 114 M CB -1.725 30.880 32.600 0.009 0.000 1.369 114 M HN 0.007 nan 8.290 nan 0.000 0.408 115 D N 0.390 120.793 120.400 0.006 0.000 2.123 115 D HA -0.002 4.638 4.640 0.000 0.000 0.200 115 D C 2.357 178.660 176.300 0.004 0.000 0.976 115 D CA 0.814 54.817 54.000 0.005 0.000 0.831 115 D CB -0.070 40.733 40.800 0.004 0.000 0.974 115 D HN 0.315 nan 8.370 nan 0.000 0.469 116 L N 0.893 122.119 121.223 0.005 0.000 2.012 116 L HA -0.218 4.123 4.340 0.000 0.000 0.210 116 L C 2.555 179.428 176.870 0.005 0.000 1.073 116 L CA 1.353 56.196 54.840 0.005 0.000 0.748 116 L CB -0.360 41.703 42.059 0.007 0.000 0.891 116 L HN -0.003 nan 8.230 nan 0.000 0.431 117 K N 0.362 120.766 120.400 0.006 0.000 2.057 117 K HA -0.243 4.077 4.320 0.000 0.000 0.207 117 K C 2.319 178.920 176.600 0.003 0.000 1.049 117 K CA 1.452 57.742 56.287 0.005 0.000 0.931 117 K CB -0.091 32.413 32.500 0.007 0.000 0.714 117 K HN 0.061 nan 8.250 nan 0.000 0.440 118 R N -0.201 120.300 120.500 0.002 0.000 2.081 118 R HA -0.098 4.242 4.340 0.000 0.000 0.235 118 R C 2.284 178.584 176.300 -0.000 0.000 1.131 118 R CA 1.811 57.911 56.100 0.001 0.000 0.960 118 R CB -0.592 29.709 30.300 0.001 0.000 0.856 118 R HN 0.421 nan 8.270 nan 0.000 0.436 119 G N 0.692 109.492 108.800 0.001 0.000 2.402 119 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 119 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 119 G C 1.443 176.343 174.900 0.000 0.000 1.162 119 G CA 0.795 45.896 45.100 0.001 0.000 0.777 119 G HN 0.270 nan 8.290 nan 0.000 0.539 120 I N 0.970 121.541 120.570 0.001 0.000 2.179 120 I HA -0.140 4.031 4.170 0.000 0.000 0.242 120 I C 2.274 178.389 176.117 -0.004 0.000 1.088 120 I CA 1.197 62.498 61.300 0.000 0.000 1.357 120 I CB -0.167 37.834 38.000 0.002 0.000 1.051 120 I HN 0.046 nan 8.210 nan 0.000 0.409 121 D N 0.797 121.194 120.400 -0.005 0.000 2.144 121 D HA -0.213 4.427 4.640 0.000 0.000 0.199 121 D C 2.071 178.365 176.300 -0.011 0.000 0.984 121 D CA 1.189 55.183 54.000 -0.010 0.000 0.834 121 D CB -0.196 40.598 40.800 -0.010 0.000 0.955 121 D HN 0.298 nan 8.370 nan 0.000 0.465 122 K N 0.704 121.100 120.400 -0.007 0.000 2.057 122 K HA -0.087 4.233 4.320 0.000 0.000 0.207 122 K C 2.022 178.618 176.600 -0.006 0.000 1.049 122 K CA 1.210 57.493 56.287 -0.006 0.000 0.931 122 K CB -0.004 32.494 32.500 -0.004 0.000 0.714 122 K HN 0.005 nan 8.250 nan 0.000 0.440 123 A N 0.653 123.471 122.820 -0.004 0.000 1.902 123 A HA -0.114 4.207 4.320 0.000 0.000 0.217 123 A C 2.229 179.810 177.584 -0.006 0.000 1.181 123 A CA 1.679 53.714 52.037 -0.003 0.000 0.623 123 A CB -0.659 18.341 19.000 -0.001 0.000 0.818 123 A HN 0.180 nan 8.150 nan 0.000 0.443 124 V N -0.369 119.540 119.914 -0.009 0.000 2.427 124 V HA -0.212 3.909 4.120 0.000 0.000 0.248 124 V C 2.735 178.818 176.094 -0.019 0.000 1.051 124 V CA 2.413 64.704 62.300 -0.015 0.000 1.048 124 V CB -1.191 30.619 31.823 -0.022 0.000 0.666 124 V HN 0.609 nan 8.190 nan 0.000 0.456 125 T N 0.089 114.632 114.554 -0.018 0.000 2.674 125 T HA -0.176 4.175 4.350 0.000 0.000 0.265 125 T C 1.949 176.641 174.700 -0.013 0.000 1.039 125 T CA 1.820 63.909 62.100 -0.019 0.000 1.150 125 T CB -0.242 68.617 68.868 -0.016 0.000 0.864 125 T HN 0.286 nan 8.240 nan 0.000 0.427 126 V N 1.680 121.589 119.914 -0.009 0.000 2.343 126 V HA -0.144 3.976 4.120 0.000 0.000 0.247 126 V C 2.875 178.967 176.094 -0.004 0.000 1.051 126 V CA 1.597 63.894 62.300 -0.005 0.000 1.036 126 V CB -1.229 30.593 31.823 -0.003 0.000 0.654 126 V HN 0.526 nan 8.190 nan 0.000 0.451 127 A N -0.187 122.631 122.820 -0.004 0.000 1.940 127 A HA -0.174 4.146 4.320 0.000 0.000 0.219 127 A C 2.397 179.979 177.584 -0.003 0.000 1.176 127 A CA 2.142 54.178 52.037 -0.002 0.000 0.631 127 A CB -0.680 18.319 19.000 -0.001 0.000 0.814 127 A HN 0.346 nan 8.150 nan 0.000 0.446 128 V N -0.021 119.888 119.914 -0.009 0.000 2.427 128 V HA -0.259 3.861 4.120 0.000 0.000 0.248 128 V C 2.392 178.482 176.094 -0.007 0.000 1.051 128 V CA 2.276 64.569 62.300 -0.011 0.000 1.048 128 V CB -0.809 31.001 31.823 -0.022 0.000 0.666 128 V HN 0.658 nan 8.190 nan 0.000 0.456 129 E N -0.119 120.078 120.200 -0.006 0.000 2.051 129 E HA -0.276 4.074 4.350 0.000 0.000 0.192 129 E C 2.241 178.841 176.600 0.000 0.000 0.991 129 E CA 1.417 57.815 56.400 -0.003 0.000 0.799 129 E CB -0.148 29.550 29.700 -0.003 0.000 0.748 129 E HN 0.507 nan 8.360 nan 0.000 0.449 130 E N 0.813 121.014 120.200 0.002 0.000 2.153 130 E HA -0.169 4.181 4.350 0.000 0.000 0.194 130 E C 1.793 178.397 176.600 0.007 0.000 0.988 130 E CA 0.494 56.897 56.400 0.005 0.000 0.811 130 E CB -0.099 29.604 29.700 0.006 0.000 0.746 130 E HN 0.101 nan 8.360 nan 0.000 0.466 131 L N 0.719 121.946 121.223 0.006 0.000 2.056 131 L HA -0.077 4.264 4.340 0.000 0.000 0.207 131 L C 1.844 178.719 176.870 0.007 0.000 1.078 131 L CA 1.798 56.642 54.840 0.008 0.000 0.749 131 L CB -0.313 41.749 42.059 0.006 0.000 0.901 131 L HN 0.017 nan 8.230 nan 0.000 0.433 132 K N -0.898 119.505 120.400 0.005 0.000 2.097 132 K HA -0.094 4.226 4.320 0.000 0.000 0.206 132 K C 2.072 178.676 176.600 0.006 0.000 1.049 132 K CA 1.222 57.512 56.287 0.004 0.000 0.933 132 K CB -0.345 32.156 32.500 0.002 0.000 0.717 132 K HN 0.409 nan 8.250 nan 0.000 0.442 133 A N 1.512 124.336 122.820 0.006 0.000 1.902 133 A HA -0.128 4.192 4.320 0.000 0.000 0.217 133 A C 2.035 179.625 177.584 0.010 0.000 1.181 133 A CA 1.299 53.340 52.037 0.007 0.000 0.623 133 A CB -0.598 18.407 19.000 0.007 0.000 0.818 133 A HN 0.177 nan 8.150 nan 0.000 0.443 134 L N -0.318 120.912 121.223 0.012 0.000 2.478 134 L HA 0.032 4.372 4.340 0.000 0.000 0.223 134 L C 1.353 178.232 176.870 0.015 0.000 1.140 134 L CA 0.053 54.902 54.840 0.015 0.000 0.842 134 L CB -0.408 41.662 42.059 0.018 0.000 0.953 134 L HN 0.308 nan 8.230 nan 0.000 0.452 135 S N 0.277 115.984 115.700 0.012 0.000 2.549 135 S HA 0.184 4.654 4.470 0.000 0.000 0.286 135 S C -0.127 174.480 174.600 0.011 0.000 1.314 135 S CA -0.438 57.769 58.200 0.012 0.000 1.062 135 S CB 0.713 63.919 63.200 0.010 0.000 0.865 135 S HN -0.032 nan 8.310 nan 0.000 0.498 136 V N 8.473 128.394 119.914 0.012 0.000 2.370 136 V HA 0.369 4.489 4.120 0.000 0.000 0.283 136 V C -2.032 174.067 176.094 0.009 0.000 1.023 136 V CA -1.857 60.450 62.300 0.011 0.000 0.857 136 V CB 1.265 33.095 31.823 0.012 0.000 0.985 136 V HN 0.766 nan 8.190 nan 0.000 0.443 137 P HA 0.099 nan 4.420 nan 0.000 0.270 137 P C -0.542 176.761 177.300 0.005 0.000 1.223 137 P CA -0.166 62.937 63.100 0.006 0.000 0.785 137 P CB 0.429 32.132 31.700 0.005 0.000 0.923 138 C N 2.278 121.580 119.300 0.004 0.000 3.328 138 C HA 0.410 4.870 4.460 0.000 0.000 0.230 138 C C 1.197 176.188 174.990 0.001 0.000 1.232 138 C CA 0.115 59.135 59.018 0.003 0.000 1.431 138 C CB -1.478 26.264 27.740 0.003 0.000 1.818 138 C HN 0.534 nan 8.230 nan 0.000 0.484 139 S N 1.207 116.908 115.700 0.002 0.000 2.591 139 S HA 0.094 4.564 4.470 0.000 0.000 0.235 139 S C 0.506 175.106 174.600 0.001 0.000 1.074 139 S CA 0.172 58.372 58.200 0.001 0.000 0.925 139 S CB -0.081 63.120 63.200 0.001 0.000 0.818 139 S HN 0.938 nan 8.310 nan 0.000 0.535 140 D N 1.869 122.270 120.400 0.002 0.000 2.357 140 D HA 0.092 4.732 4.640 0.000 0.000 0.242 140 D C 0.981 177.282 176.300 0.001 0.000 1.153 140 D CA 0.355 54.356 54.000 0.001 0.000 0.918 140 D CB 1.056 41.857 40.800 0.002 0.000 1.181 140 D HN 0.259 nan 8.370 nan 0.000 0.435 141 S N 0.810 116.510 115.700 0.001 0.000 2.440 141 S HA -0.262 4.209 4.470 0.000 0.000 0.238 141 S C 1.646 176.247 174.600 0.002 0.000 1.010 141 S CA 0.995 59.195 58.200 0.001 0.000 0.972 141 S CB -0.328 62.872 63.200 0.001 0.000 0.774 141 S HN 0.634 nan 8.310 nan 0.000 0.501 142 K N 1.537 121.938 120.400 0.002 0.000 2.062 142 K HA 0.065 4.385 4.320 0.000 0.000 0.205 142 K C 2.352 178.954 176.600 0.003 0.000 1.051 142 K CA 1.026 57.315 56.287 0.002 0.000 0.941 142 K CB -0.598 31.904 32.500 0.003 0.000 0.719 142 K HN 0.430 nan 8.250 nan 0.000 0.440 143 A N 1.561 124.383 122.820 0.003 0.000 1.877 143 A HA -0.116 4.204 4.320 0.000 0.000 0.216 143 A C 2.083 179.669 177.584 0.003 0.000 1.186 143 A CA 1.370 53.409 52.037 0.004 0.000 0.620 143 A CB -0.578 18.424 19.000 0.004 0.000 0.822 143 A HN 0.336 nan 8.150 nan 0.000 0.443 144 I N -0.166 120.406 120.570 0.003 0.000 2.208 144 I HA -0.316 3.854 4.170 0.000 0.000 0.245 144 I C 2.973 179.091 176.117 0.003 0.000 1.097 144 I CA 1.121 62.422 61.300 0.002 0.000 1.363 144 I CB -0.399 37.601 38.000 0.001 0.000 1.051 144 I HN 0.377 nan 8.210 nan 0.000 0.413 145 A N 0.203 123.025 122.820 0.003 0.000 1.877 145 A HA -0.257 4.064 4.320 0.000 0.000 0.216 145 A C 2.265 179.851 177.584 0.003 0.000 1.186 145 A CA 1.580 53.619 52.037 0.003 0.000 0.620 145 A CB -0.634 18.367 19.000 0.002 0.000 0.822 145 A HN 0.450 nan 8.150 nan 0.000 0.443 146 Q N -0.544 119.258 119.800 0.003 0.000 2.002 146 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 146 Q C 2.203 178.206 176.000 0.004 0.000 0.988 146 Q CA 1.919 57.724 55.803 0.003 0.000 0.843 146 Q CB -0.448 28.293 28.738 0.004 0.000 0.908 146 Q HN 0.468 nan 8.270 nan 0.000 0.420 147 V N 0.531 120.448 119.914 0.005 0.000 2.282 147 V HA -0.268 3.853 4.120 0.000 0.000 0.249 147 V C 2.232 178.331 176.094 0.009 0.000 1.057 147 V CA 2.061 64.365 62.300 0.007 0.000 1.032 147 V CB -1.299 30.529 31.823 0.009 0.000 0.645 147 V HN 0.600 nan 8.190 nan 0.000 0.447 148 G N -0.702 108.103 108.800 0.008 0.000 2.440 148 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 148 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 148 G C 1.687 176.592 174.900 0.008 0.000 1.154 148 G CA 1.582 46.688 45.100 0.010 0.000 0.767 148 G HN 0.480 nan 8.290 nan 0.000 0.552 149 T N 1.334 115.891 114.554 0.005 0.000 2.708 149 T HA -0.049 4.302 4.350 0.000 0.000 0.266 149 T C 2.390 177.090 174.700 0.001 0.000 1.037 149 T CA 1.023 63.124 62.100 0.003 0.000 1.146 149 T CB -0.165 68.704 68.868 0.001 0.000 0.865 149 T HN 0.252 nan 8.240 nan 0.000 0.435 150 I N 1.254 121.825 120.570 0.002 0.000 2.226 150 I HA -0.153 4.017 4.170 0.000 0.000 0.245 150 I C 2.438 178.556 176.117 0.001 0.000 1.100 150 I CA 1.031 62.331 61.300 -0.000 0.000 1.374 150 I CB -0.325 37.675 38.000 0.000 0.000 1.057 150 I HN 0.180 nan 8.210 nan 0.000 0.413 151 S N 0.584 116.287 115.700 0.006 0.000 2.515 151 S HA 0.067 4.538 4.470 0.000 0.000 0.231 151 S C 1.598 176.202 174.600 0.006 0.000 0.987 151 S CA 0.842 59.048 58.200 0.009 0.000 0.936 151 S CB -0.032 63.180 63.200 0.019 0.000 0.766 151 S HN 0.497 nan 8.310 nan 0.000 0.528 152 A N 1.439 124.261 122.820 0.004 0.000 2.507 152 A HA 0.450 4.770 4.320 0.000 0.000 0.270 152 A C 0.641 178.224 177.584 -0.002 0.000 1.318 152 A CA -0.347 51.691 52.037 0.002 0.000 0.924 152 A CB -0.598 18.404 19.000 0.004 0.000 1.061 152 A HN 0.385 nan 8.150 nan 0.000 0.516 153 N N -0.460 118.238 118.700 -0.004 0.000 2.758 153 N HA -0.224 4.517 4.740 0.000 0.000 0.248 153 N C 0.227 175.732 175.510 -0.007 0.000 1.076 153 N CA 1.111 54.157 53.050 -0.008 0.000 0.696 153 N CB -1.860 36.622 38.487 -0.009 0.000 0.979 153 N HN 0.526 nan 8.380 nan 0.000 0.550 154 S N -1.792 113.905 115.700 -0.006 0.000 3.361 154 S HA -0.225 4.245 4.470 0.000 0.000 0.288 154 S C -0.340 174.258 174.600 -0.004 0.000 1.269 154 S CA 0.761 58.958 58.200 -0.005 0.000 0.976 154 S CB -1.108 62.088 63.200 -0.008 0.000 1.162 154 S HN 0.734 nan 8.310 nan 0.000 0.643 155 D N 1.683 122.081 120.400 -0.003 0.000 2.453 155 D HA 0.210 4.851 4.640 0.000 0.000 0.223 155 D C 1.121 177.421 176.300 -0.000 0.000 1.183 155 D CA -0.144 53.855 54.000 -0.002 0.000 0.933 155 D CB 0.319 41.119 40.800 -0.001 0.000 1.038 155 D HN 0.486 nan 8.370 nan 0.000 0.513 156 E N 1.041 121.241 120.200 -0.001 0.000 2.267 156 E HA -0.149 4.202 4.350 0.000 0.000 0.197 156 E C 1.321 177.922 176.600 0.001 0.000 0.998 156 E CA 0.962 57.362 56.400 0.000 0.000 0.830 156 E CB 0.319 30.019 29.700 -0.000 0.000 0.751 156 E HN 0.469 nan 8.360 nan 0.000 0.491 157 T N 0.615 115.169 114.554 0.001 0.000 2.701 157 T HA -0.122 4.228 4.350 0.000 0.000 0.263 157 T C 2.114 176.815 174.700 0.002 0.000 1.040 157 T CA 1.161 63.262 62.100 0.001 0.000 1.147 157 T CB -0.223 68.645 68.868 0.000 0.000 0.865 157 T HN 0.009 nan 8.240 nan 0.000 0.426 158 V N 1.553 121.468 119.914 0.002 0.000 2.469 158 V HA -0.124 3.996 4.120 0.000 0.000 0.251 158 V C 2.795 178.892 176.094 0.004 0.000 1.064 158 V CA 1.862 64.165 62.300 0.004 0.000 1.066 158 V CB -1.421 30.405 31.823 0.005 0.000 0.667 158 V HN 0.615 nan 8.190 nan 0.000 0.461 159 G N -0.221 108.581 108.800 0.004 0.000 2.421 159 G HA2 -0.302 3.659 3.960 0.000 0.000 0.216 159 G HA3 -0.302 3.659 3.960 0.000 0.000 0.216 159 G C 1.624 176.526 174.900 0.003 0.000 1.171 159 G CA 1.040 46.142 45.100 0.004 0.000 0.775 159 G HN 0.507 nan 8.290 nan 0.000 0.543 160 K N 0.008 120.409 120.400 0.002 0.000 2.057 160 K HA 0.034 4.354 4.320 0.000 0.000 0.207 160 K C 2.531 179.132 176.600 0.002 0.000 1.049 160 K CA 0.832 57.120 56.287 0.002 0.000 0.931 160 K CB -0.303 32.197 32.500 0.001 0.000 0.714 160 K HN 0.324 nan 8.250 nan 0.000 0.440 161 L N 0.980 122.205 121.223 0.002 0.000 1.971 161 L HA -0.255 4.086 4.340 0.000 0.000 0.215 161 L C 2.483 179.355 176.870 0.003 0.000 1.072 161 L CA 1.622 56.464 54.840 0.002 0.000 0.758 161 L CB -0.429 41.632 42.059 0.003 0.000 0.889 161 L HN 0.275 nan 8.230 nan 0.000 0.433 162 I N -0.508 120.064 120.570 0.004 0.000 2.264 162 I HA -0.304 3.867 4.170 0.000 0.000 0.248 162 I C 2.760 178.877 176.117 0.001 0.000 1.111 162 I CA 1.153 62.455 61.300 0.003 0.000 1.382 162 I CB -0.539 37.464 38.000 0.005 0.000 1.060 162 I HN 0.248 nan 8.210 nan 0.000 0.418 163 A N 0.709 123.530 122.820 0.002 0.000 1.902 163 A HA -0.216 4.104 4.320 0.000 0.000 0.217 163 A C 2.225 179.809 177.584 0.000 0.000 1.181 163 A CA 1.700 53.738 52.037 0.001 0.000 0.623 163 A CB -0.556 18.445 19.000 0.001 0.000 0.818 163 A HN 0.468 nan 8.150 nan 0.000 0.443 164 E N -0.186 120.014 120.200 0.001 0.000 2.106 164 E HA -0.071 4.279 4.350 0.000 0.000 0.192 164 E C 2.292 178.892 176.600 0.000 0.000 0.984 164 E CA 0.845 57.245 56.400 0.000 0.000 0.806 164 E CB -0.294 29.406 29.700 0.001 0.000 0.750 164 E HN 0.614 nan 8.360 nan 0.000 0.458 165 A N 1.306 124.126 122.820 0.000 0.000 1.902 165 A HA -0.156 4.165 4.320 0.000 0.000 0.217 165 A C 2.156 179.739 177.584 -0.001 0.000 1.181 165 A CA 1.296 53.333 52.037 -0.000 0.000 0.623 165 A CB -0.397 18.603 19.000 0.000 0.000 0.818 165 A HN 0.132 nan 8.150 nan 0.000 0.443 166 M N -1.109 118.490 119.600 -0.002 0.000 2.394 166 M HA -0.082 4.398 4.480 0.000 0.000 0.264 166 M C 1.629 177.927 176.300 -0.002 0.000 1.073 166 M CA 1.535 56.833 55.300 -0.003 0.000 1.111 166 M CB -0.364 32.233 32.600 -0.004 0.000 1.401 166 M HN 0.473 nan 8.290 nan 0.000 0.448 167 D N 0.575 120.975 120.400 -0.001 0.000 2.224 167 D HA -0.101 4.539 4.640 0.000 0.000 0.205 167 D C 2.012 178.311 176.300 -0.001 0.000 0.965 167 D CA 1.007 55.006 54.000 -0.001 0.000 0.852 167 D CB 0.381 41.181 40.800 -0.000 0.000 0.947 167 D HN 0.010 nan 8.370 nan 0.000 0.494 168 K N -0.080 120.320 120.400 -0.001 0.000 1.995 168 K HA 0.005 4.326 4.320 0.000 0.000 0.207 168 K C 2.003 178.603 176.600 -0.001 0.000 1.041 168 K CA 1.255 57.542 56.287 -0.001 0.000 0.942 168 K CB -0.649 31.851 32.500 -0.000 0.000 0.731 168 K HN 0.237 nan 8.250 nan 0.000 0.439 169 V N -1.796 118.118 119.914 -0.001 0.000 3.633 169 V HA 0.348 4.468 4.120 0.000 0.000 0.283 169 V C 0.563 176.656 176.094 -0.002 0.000 1.305 169 V CA 0.179 62.478 62.300 -0.001 0.000 1.153 169 V CB -0.765 31.058 31.823 -0.001 0.000 0.950 169 V HN 0.418 nan 8.190 nan 0.000 0.432 170 G N 2.053 110.852 108.800 -0.002 0.000 2.716 170 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 170 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 170 G C 0.175 175.072 174.900 -0.005 0.000 1.337 170 G CA -0.087 45.011 45.100 -0.003 0.000 0.829 170 G HN 0.752 nan 8.290 nan 0.000 0.599 171 K N -0.076 120.320 120.400 -0.006 0.000 2.519 171 K HA 0.007 4.328 4.320 0.000 0.000 0.196 171 K C 0.909 177.502 176.600 -0.012 0.000 1.041 171 K CA 1.615 57.897 56.287 -0.009 0.000 0.954 171 K CB 0.307 32.803 32.500 -0.008 0.000 0.774 171 K HN 0.432 nan 8.250 nan 0.000 0.480 172 E N 1.106 121.301 120.200 -0.009 0.000 2.498 172 E HA 0.102 4.452 4.350 0.000 0.000 0.203 172 E C 0.770 177.364 176.600 -0.009 0.000 1.013 172 E CA 0.051 56.445 56.400 -0.011 0.000 0.927 172 E CB 0.905 30.601 29.700 -0.007 0.000 1.012 172 E HN 0.416 nan 8.360 nan 0.000 0.482 173 G N 0.839 109.635 108.800 -0.008 0.000 2.616 173 G HA2 0.302 4.262 3.960 0.000 0.000 0.268 173 G HA3 0.302 4.262 3.960 0.000 0.000 0.268 173 G C 0.073 174.969 174.900 -0.008 0.000 1.213 173 G CA -0.449 44.648 45.100 -0.005 0.000 0.926 173 G HN -0.055 nan 8.290 nan 0.000 0.523 174 V N 0.579 120.490 119.914 -0.004 0.000 2.498 174 V HA 0.406 4.526 4.120 0.000 0.000 0.279 174 V C 0.226 176.317 176.094 -0.005 0.000 1.048 174 V CA 0.024 62.320 62.300 -0.006 0.000 0.967 174 V CB 0.742 32.565 31.823 -0.000 0.000 0.988 174 V HN 0.437 nan 8.190 nan 0.000 0.473 175 I N 3.732 124.297 120.570 -0.008 0.000 2.582 175 I HA 0.573 4.743 4.170 0.000 0.000 0.292 175 I C -0.235 175.881 176.117 -0.002 0.000 1.066 175 I CA -0.206 61.092 61.300 -0.004 0.000 1.053 175 I CB 2.615 40.612 38.000 -0.005 0.000 1.241 175 I HN 0.573 nan 8.210 nan 0.000 0.421 176 T N 4.272 118.827 114.554 0.001 0.000 2.906 176 T HA 0.631 4.981 4.350 0.000 0.000 0.295 176 T C -0.744 173.958 174.700 0.005 0.000 1.075 176 T CA -0.692 61.410 62.100 0.003 0.000 1.005 176 T CB 2.530 71.399 68.868 0.001 0.000 1.136 176 T HN 0.447 nan 8.240 nan 0.000 0.498 177 V N -0.613 119.306 119.914 0.007 0.000 2.604 177 V HA 0.858 4.978 4.120 0.000 0.000 0.305 177 V C -0.950 175.147 176.094 0.005 0.000 1.043 177 V CA -0.774 61.529 62.300 0.006 0.000 0.888 177 V CB 1.693 33.522 31.823 0.009 0.000 0.995 177 V HN 0.944 nan 8.190 nan 0.000 0.429 178 E N 1.935 122.137 120.200 0.003 0.000 2.392 178 E HA 0.417 4.767 4.350 0.000 0.000 0.269 178 E C -1.460 175.140 176.600 0.001 0.000 0.924 178 E CA -1.041 55.360 56.400 0.001 0.000 0.784 178 E CB 1.869 31.569 29.700 -0.000 0.000 1.292 178 E HN 0.788 nan 8.360 nan 0.000 0.447 179 D N 0.963 121.363 120.400 -0.000 0.000 2.449 179 D HA 0.107 4.747 4.640 0.000 0.000 0.236 179 D C 0.177 176.477 176.300 -0.001 0.000 1.149 179 D CA 0.499 54.498 54.000 -0.000 0.000 0.878 179 D CB 0.896 41.696 40.800 -0.001 0.000 1.198 179 D HN 0.487 nan 8.370 nan 0.000 0.446 180 G N -0.478 108.322 108.800 -0.001 0.000 2.528 180 G HA2 0.263 4.223 3.960 0.000 0.000 0.289 180 G HA3 0.263 4.223 3.960 0.000 0.000 0.289 180 G C 1.071 175.970 174.900 -0.002 0.000 1.192 180 G CA -0.232 44.868 45.100 -0.001 0.000 0.921 180 G HN 0.443 nan 8.290 nan 0.000 0.512 181 T N -3.076 111.477 114.554 -0.002 0.000 3.088 181 T HA 0.406 4.756 4.350 0.000 0.000 0.259 181 T C 1.088 175.787 174.700 -0.002 0.000 1.122 181 T CA 0.763 62.861 62.100 -0.002 0.000 1.095 181 T CB -0.045 68.822 68.868 -0.002 0.000 0.930 181 T HN 2.094 nan 8.240 nan 0.000 0.508 182 G N 1.533 110.333 108.800 -0.001 0.000 3.160 182 G HA2 0.340 4.300 3.960 0.000 0.000 0.573 182 G HA3 0.340 4.300 3.960 0.000 0.000 0.573 182 G C -0.808 174.091 174.900 -0.001 0.000 1.286 182 G CA -0.690 44.409 45.100 -0.001 0.000 1.151 182 G HN 0.757 nan 8.290 nan 0.000 0.555 183 L N 0.929 122.152 121.223 -0.001 0.000 0.917 183 L HA -0.160 4.180 4.340 0.000 0.000 0.366 183 L C 0.321 177.191 176.870 -0.001 0.000 1.004 183 L CA 2.221 57.060 54.840 -0.001 0.000 1.219 183 L CB -0.660 41.399 42.059 -0.001 0.000 0.252 183 L HN 1.979 nan 8.230 nan 0.000 0.192 184 Q N 2.077 121.876 119.800 -0.001 0.000 3.166 184 Q HA -0.092 4.248 4.340 0.000 0.000 0.045 184 Q C -0.604 175.395 176.000 -0.000 0.000 1.672 184 Q CA 0.967 56.770 55.803 -0.000 0.000 0.274 184 Q CB -0.133 28.605 28.738 -0.000 0.000 0.584 184 Q HN 0.670 nan 8.270 nan 0.000 0.322 185 D N 2.555 122.955 120.400 0.000 0.000 2.358 185 D HA 0.278 4.918 4.640 0.000 0.000 0.244 185 D C -0.041 176.259 176.300 0.000 0.000 1.163 185 D CA 0.135 54.136 54.000 0.000 0.000 0.945 185 D CB 0.771 41.571 40.800 0.001 0.000 1.152 185 D HN 0.325 nan 8.370 nan 0.000 0.451 186 E N -0.035 120.165 120.200 0.000 0.000 2.272 186 E HA 0.447 4.798 4.350 0.000 0.000 0.269 186 E C -1.203 175.398 176.600 0.000 0.000 0.877 186 E CA -0.840 55.560 56.400 0.000 0.000 0.755 186 E CB 2.409 32.109 29.700 -0.000 0.000 1.192 186 E HN 0.058 nan 8.360 nan 0.000 0.422 187 L N 4.299 125.522 121.223 0.000 0.000 2.406 187 L HA 0.430 4.770 4.340 0.000 0.000 0.270 187 L C -1.825 175.045 176.870 0.000 0.000 0.982 187 L CA -0.286 54.555 54.840 0.000 0.000 0.843 187 L CB 1.083 43.142 42.059 0.001 0.000 1.225 187 L HN 0.501 nan 8.230 nan 0.000 0.412 188 D N 4.096 124.496 120.400 0.000 0.000 2.857 188 D HA 0.376 5.016 4.640 0.000 0.000 0.227 188 D C -1.090 175.210 176.300 0.001 0.000 1.192 188 D CA -0.477 53.523 54.000 0.000 0.000 0.857 188 D CB 2.268 43.068 40.800 -0.000 0.000 1.645 188 D HN 0.226 nan 8.370 nan 0.000 0.482 189 V N 1.062 120.977 119.914 0.001 0.000 2.407 189 V HA 0.406 4.527 4.120 0.000 0.000 0.278 189 V C 0.832 176.927 176.094 0.002 0.000 1.037 189 V CA -0.612 61.688 62.300 0.001 0.000 0.900 189 V CB 1.015 32.839 31.823 0.001 0.000 0.983 189 V HN 0.592 nan 8.190 nan 0.000 0.459 190 V N 1.875 121.791 119.914 0.003 0.000 3.166 190 V HA 0.681 4.801 4.120 0.000 0.000 0.317 190 V C -0.127 175.970 176.094 0.005 0.000 1.136 190 V CA -0.971 61.330 62.300 0.003 0.000 1.035 190 V CB 2.056 33.881 31.823 0.002 0.000 1.110 190 V HN 0.677 nan 8.190 nan 0.000 0.450 191 E N 1.620 121.823 120.200 0.006 0.000 2.104 191 E HA 0.591 4.941 4.350 0.000 0.000 0.278 191 E C 0.135 176.743 176.600 0.013 0.000 1.127 191 E CA 0.631 57.036 56.400 0.008 0.000 0.897 191 E CB 0.698 30.402 29.700 0.007 0.000 1.043 191 E HN 1.098 nan 8.360 nan 0.000 0.410 192 G N 1.737 110.547 108.800 0.017 0.000 2.682 192 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 192 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 192 G C -1.129 173.793 174.900 0.037 0.000 1.425 192 G CA -0.591 44.525 45.100 0.027 0.000 0.807 192 G HN 0.378 nan 8.290 nan 0.000 0.482 193 M N -0.226 119.410 119.600 0.060 0.000 2.603 193 M HA 0.583 5.063 4.480 0.000 0.000 0.275 193 M C -2.312 174.062 176.300 0.123 0.000 1.226 193 M CA -0.684 54.667 55.300 0.085 0.000 0.870 193 M CB 2.562 35.218 32.600 0.094 0.000 1.716 193 M HN 0.620 nan 8.290 nan 0.000 0.482 194 Q N 3.307 123.187 119.800 0.133 0.000 2.271 194 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 194 Q C -2.207 173.897 176.000 0.173 0.000 1.021 194 Q CA -0.592 55.267 55.803 0.094 0.000 0.802 194 Q CB 1.923 30.664 28.738 0.005 0.000 1.282 194 Q HN 0.594 nan 8.270 nan 0.000 0.431 195 F N 0.105 120.048 119.950 -0.011 0.000 2.579 195 F HA 0.539 5.067 4.527 0.000 0.000 0.324 195 F C -0.310 175.481 175.800 -0.014 0.000 1.058 195 F CA -1.321 56.673 58.000 -0.009 0.000 0.944 195 F CB 0.909 39.906 39.000 -0.005 0.000 1.245 195 F HN 0.275 nan 8.300 nan 0.000 0.477 196 D N 3.370 123.837 120.400 0.111 0.000 2.545 196 D HA 0.176 4.817 4.640 0.000 0.000 0.227 196 D C -0.250 176.056 176.300 0.009 0.000 1.150 196 D CA 0.333 54.337 54.000 0.007 0.000 1.046 196 D CB -0.131 40.692 40.800 0.039 0.000 1.098 196 D HN 0.312 nan 8.370 nan 0.000 0.502 197 R N 0.536 120.953 120.500 -0.137 0.000 2.515 197 R HA 0.460 4.801 4.340 0.000 0.000 0.278 197 R C 0.116 176.279 176.300 -0.229 0.000 1.107 197 R CA -0.682 55.365 56.100 -0.089 0.000 0.945 197 R CB 1.934 32.310 30.300 0.126 0.000 1.219 197 R HN 0.272 nan 8.270 nan 0.000 0.434 198 G N 1.094 109.766 108.800 -0.215 0.000 2.613 198 G HA2 0.470 4.430 3.960 0.000 0.000 0.303 198 G HA3 0.470 4.430 3.960 0.000 0.000 0.303 198 G C -0.604 174.149 174.900 -0.245 0.000 1.312 198 G CA -0.591 44.297 45.100 -0.353 0.000 1.036 198 G HN 0.431 nan 8.290 nan 0.000 0.513 199 Y N -1.139 119.160 120.300 -0.001 0.000 2.702 199 Y HA 0.218 4.768 4.550 0.000 0.000 0.336 199 Y C 1.118 177.092 175.900 0.124 0.000 1.235 199 Y CA -0.955 57.175 58.100 0.050 0.000 1.492 199 Y CB 0.260 38.812 38.460 0.155 0.000 1.308 199 Y HN 0.178 nan 8.280 nan 0.000 0.589 200 L N 2.897 124.347 121.223 0.379 0.000 2.675 200 L HA 0.104 4.444 4.340 0.000 0.000 0.239 200 L C 0.102 177.230 176.870 0.431 0.000 1.151 200 L CA 0.764 55.809 54.840 0.341 0.000 0.905 200 L CB -1.044 41.176 42.059 0.267 0.000 1.057 200 L HN 0.921 nan 8.230 nan 0.000 0.435 201 S N -3.853 112.188 115.700 0.568 0.000 2.769 201 S HA 0.242 4.712 4.470 0.000 0.000 0.283 201 S C -2.975 171.655 174.600 0.051 0.000 0.936 201 S CA -1.219 57.161 58.200 0.301 0.000 0.893 201 S CB 0.855 64.162 63.200 0.179 0.000 1.125 201 S HN -0.251 nan 8.310 nan 0.000 0.464 202 P HA 0.429 nan 4.420 nan 0.000 0.335 202 P C 0.359 177.358 177.300 -0.501 0.000 1.379 202 P CA 0.555 63.255 63.100 -0.667 0.000 0.794 202 P CB -0.127 31.163 31.700 -0.683 0.000 1.849 203 Y N -4.794 115.309 120.300 -0.328 0.000 2.769 203 Y HA -0.315 4.235 4.550 0.000 0.000 0.487 203 Y C 1.916 177.672 175.900 -0.240 0.000 1.131 203 Y CA 1.544 59.465 58.100 -0.298 0.000 2.888 203 Y CB -3.086 35.135 38.460 -0.398 0.000 0.920 203 Y HN 0.099 nan 8.280 nan 0.000 0.553 204 F N 0.624 120.567 119.950 -0.012 0.000 2.236 204 F HA -0.116 4.411 4.527 0.000 0.000 0.302 204 F C 1.488 177.242 175.800 -0.078 0.000 1.073 204 F CA 0.987 58.969 58.000 -0.030 0.000 1.336 204 F CB -0.675 38.314 39.000 -0.019 0.000 1.040 204 F HN 0.009 nan 8.300 nan 0.000 0.507 205 I N 2.554 123.104 120.570 -0.033 0.000 2.792 205 I HA -0.168 4.002 4.170 0.000 0.000 0.284 205 I C 0.866 176.980 176.117 -0.005 0.000 1.166 205 I CA 0.277 61.537 61.300 -0.066 0.000 1.375 205 I CB -0.124 37.760 38.000 -0.193 0.000 1.421 205 I HN 0.205 nan 8.210 nan 0.000 0.544 206 N N 5.290 124.008 118.700 0.031 0.000 2.325 206 N HA -0.003 4.737 4.740 0.000 0.000 0.182 206 N C 0.082 175.602 175.510 0.018 0.000 1.088 206 N CA 0.211 53.279 53.050 0.031 0.000 0.879 206 N CB 0.317 38.830 38.487 0.044 0.000 0.983 206 N HN 0.449 nan 8.380 nan 0.000 0.471 207 K N 1.057 121.465 120.400 0.014 0.000 2.679 207 K HA 0.240 4.560 4.320 0.000 0.000 0.188 207 K C -2.093 174.509 176.600 0.003 0.000 1.055 207 K CA -1.744 54.549 56.287 0.010 0.000 1.006 207 K CB 2.002 34.512 32.500 0.016 0.000 1.317 207 K HN 0.019 nan 8.250 nan 0.000 0.584 208 P HA -0.181 nan 4.420 nan 0.000 0.223 208 P C 0.278 177.571 177.300 -0.012 0.000 1.144 208 P CA 1.169 64.258 63.100 -0.018 0.000 0.783 208 P CB 0.506 32.191 31.700 -0.024 0.000 0.771 209 E N -0.129 120.067 120.200 -0.007 0.000 2.077 209 E HA -0.098 4.252 4.350 0.000 0.000 0.193 209 E C 1.602 178.197 176.600 -0.008 0.000 0.989 209 E CA 1.734 58.129 56.400 -0.009 0.000 0.800 209 E CB -1.048 28.648 29.700 -0.006 0.000 0.746 209 E HN 0.271 nan 8.360 nan 0.000 0.452 210 T N -1.393 113.163 114.554 0.003 0.000 3.054 210 T HA 0.278 4.628 4.350 0.000 0.000 0.255 210 T C 1.082 175.800 174.700 0.030 0.000 1.035 210 T CA 0.261 62.368 62.100 0.012 0.000 0.941 210 T CB 0.715 69.596 68.868 0.020 0.000 1.026 210 T HN 0.333 nan 8.240 nan 0.000 0.533 211 G N 1.835 110.649 108.800 0.023 0.000 2.258 211 G HA2 -0.054 3.906 3.960 0.000 0.000 0.274 211 G HA3 -0.054 3.906 3.960 0.000 0.000 0.274 211 G C 0.156 175.123 174.900 0.112 0.000 1.021 211 G CA 0.281 45.404 45.100 0.039 0.000 0.798 211 G HN 0.915 nan 8.290 nan 0.000 0.507 212 A N -1.585 121.291 122.820 0.094 0.000 2.435 212 A HA 0.928 5.248 4.320 0.000 0.000 0.296 212 A C -0.244 177.402 177.584 0.105 0.000 1.147 212 A CA -0.255 51.871 52.037 0.148 0.000 0.775 212 A CB 1.981 21.041 19.000 0.099 0.000 1.340 212 A HN 1.143 nan 8.150 nan 0.000 0.427 213 V N 0.783 120.779 119.914 0.136 0.000 2.435 213 V HA 0.549 4.669 4.120 0.000 0.000 0.290 213 V C -0.123 176.007 176.094 0.061 0.000 1.030 213 V CA -0.382 61.977 62.300 0.099 0.000 0.881 213 V CB 1.284 33.187 31.823 0.133 0.000 0.983 213 V HN 0.921 nan 8.190 nan 0.000 0.445 214 E N 4.184 124.410 120.200 0.043 0.000 2.224 214 E HA 0.683 5.033 4.350 0.000 0.000 0.265 214 E C -1.781 174.830 176.600 0.019 0.000 0.878 214 E CA -0.602 55.813 56.400 0.025 0.000 0.759 214 E CB 1.730 31.442 29.700 0.020 0.000 1.164 214 E HN 0.630 nan 8.360 nan 0.000 0.414 215 L N 3.271 124.498 121.223 0.007 0.000 2.365 215 L HA 0.511 4.852 4.340 0.000 0.000 0.273 215 L C -0.514 176.347 176.870 -0.016 0.000 1.000 215 L CA -0.832 54.008 54.840 -0.001 0.000 0.819 215 L CB 2.106 44.163 42.059 -0.003 0.000 1.284 215 L HN 0.515 nan 8.230 nan 0.000 0.418 216 E N 1.227 121.412 120.200 -0.025 0.000 2.158 216 E HA 0.321 4.672 4.350 0.000 0.000 0.271 216 E C -0.425 176.131 176.600 -0.073 0.000 0.911 216 E CA -0.574 55.803 56.400 -0.039 0.000 0.767 216 E CB 1.642 31.325 29.700 -0.029 0.000 1.120 216 E HN 0.605 nan 8.360 nan 0.000 0.405 217 S N 1.989 117.637 115.700 -0.088 0.000 3.550 217 S HA -0.132 4.338 4.470 0.000 0.000 0.372 217 S C -2.140 172.316 174.600 -0.239 0.000 0.966 217 S CA 0.405 58.517 58.200 -0.147 0.000 1.229 217 S CB -1.433 61.682 63.200 -0.142 0.000 0.917 217 S HN 0.495 nan 8.310 nan 0.000 0.496 218 P HA 0.594 nan 4.420 nan 0.000 0.283 218 P C -0.270 176.892 177.300 -0.230 0.000 1.278 218 P CA -0.765 62.218 63.100 -0.195 0.000 0.834 218 P CB 0.619 32.284 31.700 -0.059 0.000 1.150 219 F N 0.123 120.079 119.950 0.010 0.000 2.385 219 F HA 0.409 4.936 4.527 0.000 0.000 0.336 219 F C 0.858 176.663 175.800 0.009 0.000 1.100 219 F CA -0.354 57.652 58.000 0.009 0.000 1.116 219 F CB 0.607 39.611 39.000 0.008 0.000 1.166 219 F HN 0.021 nan 8.300 nan 0.000 0.511 220 I N 4.800 125.502 120.570 0.220 0.000 2.382 220 I HA 0.213 4.383 4.170 0.000 0.000 0.285 220 I C -1.028 175.144 176.117 0.092 0.000 1.007 220 I CA -0.880 60.493 61.300 0.122 0.000 1.142 220 I CB 1.448 39.501 38.000 0.088 0.000 1.289 220 I HN 0.277 nan 8.210 nan 0.000 0.453 221 L N 8.364 129.628 121.223 0.069 0.000 2.281 221 L HA 0.385 4.725 4.340 0.000 0.000 0.285 221 L C -0.674 176.211 176.870 0.025 0.000 1.074 221 L CA 0.234 55.096 54.840 0.037 0.000 0.817 221 L CB 0.554 42.629 42.059 0.028 0.000 1.168 221 L HN 0.481 nan 8.230 nan 0.000 0.434 222 L N 6.882 128.112 121.223 0.012 0.000 2.426 222 L HA 0.556 4.896 4.340 0.000 0.000 0.255 222 L C 0.153 177.020 176.870 -0.005 0.000 1.080 222 L CA -0.391 54.448 54.840 -0.002 0.000 0.960 222 L CB 0.643 42.694 42.059 -0.012 0.000 1.326 222 L HN 0.789 nan 8.230 nan 0.000 0.441 223 A N 0.744 123.565 122.820 0.000 0.000 2.276 223 A HA 0.274 4.594 4.320 0.000 0.000 0.300 223 A C -0.024 177.559 177.584 -0.000 0.000 1.235 223 A CA -0.417 51.621 52.037 0.001 0.000 0.867 223 A CB 0.412 19.417 19.000 0.008 0.000 1.137 223 A HN 0.597 nan 8.150 nan 0.000 0.527 224 D N 2.468 122.865 120.400 -0.004 0.000 2.713 224 D HA 0.338 4.978 4.640 0.000 0.000 0.229 224 D C 0.086 176.388 176.300 0.004 0.000 1.136 224 D CA 0.205 54.202 54.000 -0.005 0.000 1.010 224 D CB -0.605 40.188 40.800 -0.011 0.000 1.084 224 D HN 0.650 nan 8.370 nan 0.000 0.495 225 K N -0.833 119.574 120.400 0.011 0.000 2.999 225 K HA 0.255 4.575 4.320 0.000 0.000 0.295 225 K C -1.255 175.359 176.600 0.024 0.000 1.082 225 K CA -1.161 55.136 56.287 0.017 0.000 0.816 225 K CB 0.607 33.115 32.500 0.013 0.000 1.492 225 K HN -0.171 nan 8.250 nan 0.000 0.362 226 K N 0.925 121.341 120.400 0.027 0.000 2.144 226 K HA 0.438 4.759 4.320 0.000 0.000 0.270 226 K C -0.538 176.080 176.600 0.030 0.000 1.005 226 K CA -0.518 55.789 56.287 0.032 0.000 0.932 226 K CB 0.822 33.342 32.500 0.034 0.000 1.021 226 K HN 0.367 nan 8.250 nan 0.000 0.462 227 I N 2.066 122.658 120.570 0.035 0.000 2.382 227 I HA 0.079 4.249 4.170 0.000 0.000 0.285 227 I C 0.326 176.466 176.117 0.038 0.000 1.007 227 I CA -0.079 61.242 61.300 0.034 0.000 1.142 227 I CB 1.784 39.806 38.000 0.037 0.000 1.289 227 I HN 0.649 nan 8.210 nan 0.000 0.453 228 S N 3.328 119.046 115.700 0.031 0.000 2.545 228 S HA 0.195 4.665 4.470 0.000 0.000 0.232 228 S C 0.672 175.288 174.600 0.027 0.000 1.070 228 S CA -0.041 58.178 58.200 0.031 0.000 0.923 228 S CB 0.237 63.453 63.200 0.026 0.000 0.806 228 S HN 0.579 nan 8.310 nan 0.000 0.506 229 N N 1.933 120.647 118.700 0.023 0.000 2.434 229 N HA 0.292 5.032 4.740 0.000 0.000 0.272 229 N C 0.524 176.047 175.510 0.021 0.000 1.040 229 N CA -0.096 52.965 53.050 0.019 0.000 0.956 229 N CB 1.696 40.192 38.487 0.015 0.000 1.108 229 N HN 0.176 nan 8.380 nan 0.000 0.481 230 I N 2.925 123.508 120.570 0.021 0.000 2.493 230 I HA -0.216 3.954 4.170 0.000 0.000 0.254 230 I C 1.953 178.080 176.117 0.016 0.000 1.160 230 I CA 0.996 62.309 61.300 0.022 0.000 1.445 230 I CB 0.214 38.227 38.000 0.020 0.000 1.086 230 I HN 0.426 nan 8.210 nan 0.000 0.433 231 R N 0.945 121.452 120.500 0.012 0.000 2.134 231 R HA -0.268 4.073 4.340 0.000 0.000 0.248 231 R C 2.014 178.318 176.300 0.007 0.000 1.143 231 R CA 2.398 58.503 56.100 0.008 0.000 0.957 231 R CB -0.656 29.648 30.300 0.007 0.000 0.867 231 R HN 0.565 nan 8.270 nan 0.000 0.441 232 E N -0.095 120.111 120.200 0.009 0.000 2.160 232 E HA -0.190 4.161 4.350 0.000 0.000 0.195 232 E C 2.017 178.621 176.600 0.006 0.000 0.991 232 E CA 1.165 57.569 56.400 0.007 0.000 0.810 232 E CB -0.037 29.668 29.700 0.009 0.000 0.742 232 E HN 0.285 nan 8.360 nan 0.000 0.466 233 M N 0.229 119.836 119.600 0.011 0.000 2.236 233 M HA -0.017 4.463 4.480 0.000 0.000 0.266 233 M C 2.354 178.658 176.300 0.007 0.000 1.070 233 M CA 0.925 56.232 55.300 0.012 0.000 1.137 233 M CB -0.842 31.772 32.600 0.023 0.000 1.378 233 M HN 0.137 nan 8.290 nan 0.000 0.426 234 L N 0.715 121.943 121.223 0.008 0.000 2.058 234 L HA -0.279 4.061 4.340 0.000 0.000 0.226 234 L C -0.170 176.699 176.870 -0.002 0.000 1.089 234 L CA 2.116 56.959 54.840 0.005 0.000 0.799 234 L CB -2.713 39.348 42.059 0.004 0.000 0.900 234 L HN 0.206 nan 8.230 nan 0.000 0.442 235 P HA -0.125 nan 4.420 nan 0.000 0.215 235 P C 1.852 179.138 177.300 -0.025 0.000 1.157 235 P CA 1.616 64.707 63.100 -0.015 0.000 0.863 235 P CB -0.009 31.682 31.700 -0.016 0.000 0.787 236 V N 0.377 120.275 119.914 -0.026 0.000 2.453 236 V HA -0.180 3.941 4.120 0.000 0.000 0.247 236 V C 2.905 178.979 176.094 -0.034 0.000 1.048 236 V CA 1.325 63.599 62.300 -0.043 0.000 1.049 236 V CB -1.283 30.517 31.823 -0.038 0.000 0.672 236 V HN -0.020 nan 8.190 nan 0.000 0.457 237 L N -0.118 121.100 121.223 -0.008 0.000 2.079 237 L HA -0.215 4.125 4.340 0.000 0.000 0.210 237 L C 2.600 179.475 176.870 0.008 0.000 1.081 237 L CA 1.785 56.632 54.840 0.010 0.000 0.752 237 L CB -0.623 41.449 42.059 0.021 0.000 0.896 237 L HN 0.413 nan 8.230 nan 0.000 0.433 238 E N 0.065 120.263 120.200 -0.002 0.000 2.107 238 E HA -0.160 4.191 4.350 0.000 0.000 0.191 238 E C 2.330 178.923 176.600 -0.012 0.000 0.982 238 E CA 0.979 57.378 56.400 -0.002 0.000 0.809 238 E CB -0.159 29.538 29.700 -0.004 0.000 0.756 238 E HN 0.487 nan 8.360 nan 0.000 0.459 239 A N 1.037 123.835 122.820 -0.037 0.000 1.972 239 A HA -0.133 4.187 4.320 0.000 0.000 0.219 239 A C 2.408 179.947 177.584 -0.075 0.000 1.169 239 A CA 1.115 53.111 52.037 -0.068 0.000 0.635 239 A CB -0.404 18.530 19.000 -0.110 0.000 0.810 239 A HN 0.122 nan 8.150 nan 0.000 0.446 240 V N -0.532 119.350 119.914 -0.053 0.000 2.951 240 V HA -0.073 4.047 4.120 0.000 0.000 0.255 240 V C 2.882 179.028 176.094 0.087 0.000 1.088 240 V CA 1.174 63.488 62.300 0.024 0.000 1.109 240 V CB -0.930 30.935 31.823 0.070 0.000 0.724 240 V HN 0.591 nan 8.190 nan 0.000 0.471 241 A N 0.135 122.983 122.820 0.047 0.000 1.908 241 A HA -0.180 4.140 4.320 0.000 0.000 0.218 241 A C 1.613 179.231 177.584 0.056 0.000 1.181 241 A CA 1.385 53.452 52.037 0.049 0.000 0.627 241 A CB -0.243 18.774 19.000 0.029 0.000 0.818 241 A HN 0.548 nan 8.150 nan 0.000 0.445 242 K N -2.925 117.504 120.400 0.048 0.000 2.273 242 K HA 0.439 4.760 4.320 0.000 0.000 0.240 242 K C 1.123 177.782 176.600 0.098 0.000 1.056 242 K CA 0.158 56.477 56.287 0.053 0.000 0.910 242 K CB 0.064 32.583 32.500 0.032 0.000 1.196 242 K HN 0.738 nan 8.250 nan 0.000 0.509 243 A N -0.133 122.746 122.820 0.098 0.000 3.768 243 A HA -0.226 4.094 4.320 0.000 0.000 0.270 243 A C 1.131 178.788 177.584 0.121 0.000 1.019 243 A CA 1.569 53.692 52.037 0.143 0.000 1.058 243 A CB -2.493 16.675 19.000 0.280 0.000 1.085 243 A HN 1.362 nan 8.150 nan 0.000 0.857 244 G N -1.021 107.839 108.800 0.100 0.000 2.395 244 G HA2 -0.251 3.709 3.960 0.000 0.000 0.300 244 G HA3 -0.251 3.709 3.960 0.000 0.000 0.300 244 G C -0.088 174.846 174.900 0.056 0.000 0.998 244 G CA 1.459 46.600 45.100 0.069 0.000 1.046 244 G HN 1.158 nan 8.290 nan 0.000 0.513 245 K N 0.540 120.999 120.400 0.097 0.000 2.371 245 K HA 0.513 4.833 4.320 0.000 0.000 0.251 245 K C -2.274 174.372 176.600 0.077 0.000 0.934 245 K CA -2.058 54.237 56.287 0.014 0.000 0.798 245 K CB 2.947 35.329 32.500 -0.197 0.000 1.204 245 K HN 0.077 nan 8.250 nan 0.000 0.427 246 P HA 0.134 nan 4.420 nan 0.000 0.274 246 P C -1.166 176.189 177.300 0.090 0.000 1.246 246 P CA -0.578 62.554 63.100 0.054 0.000 0.795 246 P CB 0.760 32.474 31.700 0.022 0.000 1.006 247 L N 1.827 123.108 121.223 0.096 0.000 2.385 247 L HA 0.516 4.857 4.340 0.000 0.000 0.273 247 L C -1.305 175.596 176.870 0.052 0.000 0.990 247 L CA -0.987 53.920 54.840 0.113 0.000 0.821 247 L CB 1.538 43.671 42.059 0.123 0.000 1.279 247 L HN 0.168 nan 8.230 nan 0.000 0.412 248 L N 6.235 127.490 121.223 0.052 0.000 2.287 248 L HA 0.594 4.935 4.340 0.000 0.000 0.287 248 L C -1.113 175.771 176.870 0.024 0.000 1.022 248 L CA -0.185 54.663 54.840 0.013 0.000 0.814 248 L CB 1.046 43.122 42.059 0.029 0.000 1.217 248 L HN 0.428 nan 8.230 nan 0.000 0.420 249 I N 7.216 127.781 120.570 -0.009 0.000 2.304 249 I HA 0.268 4.438 4.170 0.000 0.000 0.291 249 I C -0.003 176.128 176.117 0.024 0.000 1.018 249 I CA -0.121 61.185 61.300 0.010 0.000 1.260 249 I CB 0.954 38.955 38.000 0.002 0.000 1.390 249 I HN 0.579 nan 8.210 nan 0.000 0.475 250 I N 6.184 126.778 120.570 0.040 0.000 2.557 250 I HA 0.410 4.581 4.170 0.000 0.000 0.277 250 I C 0.519 176.652 176.117 0.026 0.000 1.106 250 I CA -0.168 61.164 61.300 0.053 0.000 1.180 250 I CB 0.793 38.823 38.000 0.049 0.000 1.392 250 I HN 0.614 nan 8.210 nan 0.000 0.506 251 A N 3.497 126.338 122.820 0.034 0.000 2.284 251 A HA 0.412 4.732 4.320 0.000 0.000 0.317 251 A C 1.148 178.753 177.584 0.035 0.000 1.120 251 A CA -0.460 51.593 52.037 0.027 0.000 0.900 251 A CB 0.985 20.004 19.000 0.031 0.000 1.319 251 A HN 0.639 nan 8.150 nan 0.000 0.494 252 E N -0.913 119.306 120.200 0.032 0.000 2.153 252 E HA -0.103 4.248 4.350 0.000 0.000 0.194 252 E C -0.549 176.083 176.600 0.053 0.000 0.988 252 E CA 1.459 57.884 56.400 0.041 0.000 0.811 252 E CB 0.120 29.842 29.700 0.037 0.000 0.746 252 E HN 0.637 nan 8.360 nan 0.000 0.466 253 D N -2.191 118.240 120.400 0.052 0.000 2.898 253 D HA 0.041 4.681 4.640 0.000 0.000 0.254 253 D C -1.968 174.368 176.300 0.060 0.000 1.107 253 D CA -0.455 53.581 54.000 0.060 0.000 0.729 253 D CB 1.298 42.132 40.800 0.058 0.000 1.734 253 D HN -0.134 nan 8.370 nan 0.000 0.452 254 V N 3.146 123.104 119.914 0.074 0.000 2.304 254 V HA 0.395 4.515 4.120 0.000 0.000 0.278 254 V C 0.217 176.362 176.094 0.086 0.000 1.018 254 V CA -0.581 61.768 62.300 0.080 0.000 0.814 254 V CB 1.081 32.964 31.823 0.100 0.000 1.021 254 V HN 0.440 nan 8.190 nan 0.000 0.440 255 E N 2.693 122.934 120.200 0.067 0.000 2.345 255 E HA 0.369 4.719 4.350 0.000 0.000 0.259 255 E C 1.452 178.087 176.600 0.060 0.000 1.117 255 E CA 0.180 56.616 56.400 0.061 0.000 0.913 255 E CB 1.053 30.780 29.700 0.046 0.000 1.057 255 E HN 0.669 nan 8.360 nan 0.000 0.432 256 G N 1.777 110.608 108.800 0.052 0.000 2.864 256 G HA2 -0.450 3.510 3.960 0.000 0.000 0.250 256 G HA3 -0.450 3.510 3.960 0.000 0.000 0.250 256 G C 1.292 176.215 174.900 0.037 0.000 1.154 256 G CA 1.440 46.566 45.100 0.043 0.000 0.755 256 G HN 0.673 nan 8.290 nan 0.000 0.697 257 E N 1.031 121.248 120.200 0.030 0.000 2.045 257 E HA -0.270 4.080 4.350 0.000 0.000 0.212 257 E C 2.970 179.589 176.600 0.031 0.000 1.039 257 E CA 2.151 58.565 56.400 0.024 0.000 0.860 257 E CB -0.906 28.806 29.700 0.021 0.000 0.776 257 E HN 0.423 nan 8.360 nan 0.000 0.467 258 A N 0.891 123.736 122.820 0.041 0.000 1.902 258 A HA -0.185 4.136 4.320 0.000 0.000 0.217 258 A C 2.349 179.977 177.584 0.074 0.000 1.181 258 A CA 1.745 53.813 52.037 0.052 0.000 0.623 258 A CB -0.789 18.243 19.000 0.053 0.000 0.818 258 A HN 0.355 nan 8.150 nan 0.000 0.443 259 L N -0.187 121.089 121.223 0.089 0.000 2.017 259 L HA -0.076 4.264 4.340 0.000 0.000 0.208 259 L C 2.731 179.650 176.870 0.082 0.000 1.073 259 L CA 2.270 57.189 54.840 0.132 0.000 0.745 259 L CB -0.925 41.218 42.059 0.141 0.000 0.894 259 L HN 0.363 nan 8.230 nan 0.000 0.432 260 A N -1.425 121.416 122.820 0.036 0.000 1.892 260 A HA -0.278 4.042 4.320 0.000 0.000 0.218 260 A C 2.272 179.839 177.584 -0.029 0.000 1.188 260 A CA 2.684 54.712 52.037 -0.015 0.000 0.631 260 A CB -1.390 17.602 19.000 -0.013 0.000 0.822 260 A HN 0.549 nan 8.150 nan 0.000 0.447 261 T N 0.593 115.148 114.554 0.003 0.000 2.684 261 T HA -0.129 4.221 4.350 0.000 0.000 0.267 261 T C 1.817 176.527 174.700 0.015 0.000 1.036 261 T CA 1.569 63.671 62.100 0.003 0.000 1.148 261 T CB -0.476 68.403 68.868 0.019 0.000 0.863 261 T HN 0.386 nan 8.240 nan 0.000 0.436 262 L N 0.816 122.078 121.223 0.065 0.000 2.079 262 L HA -0.103 4.238 4.340 0.000 0.000 0.210 262 L C 2.663 179.579 176.870 0.077 0.000 1.081 262 L CA 0.904 55.824 54.840 0.133 0.000 0.752 262 L CB -0.788 41.430 42.059 0.265 0.000 0.896 262 L HN 0.160 nan 8.230 nan 0.000 0.433 263 V N -0.929 118.945 119.914 -0.066 0.000 2.427 263 V HA -0.204 3.916 4.120 0.000 0.000 0.248 263 V C 2.352 178.303 176.094 -0.238 0.000 1.051 263 V CA 1.319 63.443 62.300 -0.293 0.000 1.048 263 V CB -0.142 31.450 31.823 -0.385 0.000 0.666 263 V HN 0.201 nan 8.190 nan 0.000 0.456 264 V N 0.515 120.333 119.914 -0.159 0.000 2.323 264 V HA -0.215 3.905 4.120 0.000 0.000 0.244 264 V C 2.077 178.125 176.094 -0.076 0.000 1.041 264 V CA 2.265 64.485 62.300 -0.134 0.000 1.025 264 V CB -0.921 30.843 31.823 -0.099 0.000 0.656 264 V HN 0.601 nan 8.190 nan 0.000 0.451 265 N N 0.721 119.401 118.700 -0.033 0.000 2.058 265 N HA -0.173 4.567 4.740 0.000 0.000 0.191 265 N C 1.873 177.388 175.510 0.008 0.000 1.037 265 N CA 1.887 54.935 53.050 -0.004 0.000 0.848 265 N CB -0.287 38.211 38.487 0.019 0.000 1.021 265 N HN 0.638 nan 8.380 nan 0.000 0.422 266 T N -1.078 113.495 114.554 0.031 0.000 3.051 266 T HA -0.051 4.300 4.350 0.000 0.000 0.269 266 T C 1.641 176.350 174.700 0.016 0.000 1.127 266 T CA 0.616 62.751 62.100 0.057 0.000 1.107 266 T CB -0.045 68.910 68.868 0.145 0.000 0.898 266 T HN 0.051 nan 8.240 nan 0.000 0.517 267 M N 0.758 120.336 119.600 -0.036 0.000 2.447 267 M HA 0.291 4.771 4.480 0.000 0.000 0.264 267 M C 1.757 178.036 176.300 -0.036 0.000 1.095 267 M CA 0.950 56.213 55.300 -0.061 0.000 1.125 267 M CB -0.004 32.514 32.600 -0.137 0.000 1.389 267 M HN 0.058 nan 8.290 nan 0.000 0.459 268 R N -0.897 119.588 120.500 -0.025 0.000 2.466 268 R HA 0.378 4.718 4.340 0.000 0.000 0.279 268 R C 1.028 177.327 176.300 -0.001 0.000 0.976 268 R CA 0.492 56.583 56.100 -0.016 0.000 1.081 268 R CB -0.067 30.222 30.300 -0.019 0.000 1.215 268 R HN 0.522 nan 8.270 nan 0.000 0.546 269 G N 1.681 110.486 108.800 0.008 0.000 2.220 269 G HA2 -0.308 3.652 3.960 0.000 0.000 0.269 269 G HA3 -0.308 3.652 3.960 0.000 0.000 0.269 269 G C 0.386 175.299 174.900 0.021 0.000 0.977 269 G CA 0.062 45.172 45.100 0.017 0.000 0.634 269 G HN 0.369 nan 8.290 nan 0.000 0.539 270 I N 1.784 122.365 120.570 0.018 0.000 2.472 270 I HA 0.330 4.500 4.170 0.000 0.000 0.305 270 I C 0.788 176.926 176.117 0.035 0.000 1.196 270 I CA -0.105 61.208 61.300 0.022 0.000 1.613 270 I CB -0.287 37.721 38.000 0.014 0.000 1.501 270 I HN 0.157 nan 8.210 nan 0.000 0.754 271 V N 4.114 124.053 119.914 0.041 0.000 3.493 271 V HA -0.225 3.895 4.120 0.000 0.000 0.498 271 V C -0.056 176.079 176.094 0.069 0.000 0.682 271 V CA 0.203 62.536 62.300 0.055 0.000 2.046 271 V CB -0.941 30.916 31.823 0.056 0.000 2.479 271 V HN 0.713 nan 8.190 nan 0.000 0.507 272 K N 4.278 124.721 120.400 0.072 0.000 2.284 272 K HA 0.707 5.028 4.320 0.000 0.000 0.287 272 K C -0.480 176.175 176.600 0.093 0.000 1.081 272 K CA -0.217 56.121 56.287 0.085 0.000 0.910 272 K CB 1.539 34.079 32.500 0.067 0.000 1.088 272 K HN 0.559 nan 8.250 nan 0.000 0.478 273 V N 1.510 121.499 119.914 0.125 0.000 2.760 273 V HA 0.815 4.936 4.120 0.000 0.000 0.309 273 V C -0.841 175.279 176.094 0.044 0.000 1.077 273 V CA -1.104 61.250 62.300 0.090 0.000 0.910 273 V CB 2.023 33.907 31.823 0.102 0.000 1.008 273 V HN 0.757 nan 8.190 nan 0.000 0.424 274 A N 3.006 125.706 122.820 -0.200 0.000 2.414 274 A HA 1.011 5.331 4.320 0.000 0.000 0.306 274 A C -0.482 176.752 177.584 -0.584 0.000 1.054 274 A CA -0.262 51.324 52.037 -0.752 0.000 0.724 274 A CB 1.872 20.603 19.000 -0.448 0.000 1.267 274 A HN 1.539 nan 8.150 nan 0.000 0.418 275 A N 0.960 123.291 122.820 -0.816 0.000 2.365 275 A HA 0.851 5.172 4.320 0.000 0.000 0.318 275 A C -0.390 177.105 177.584 -0.149 0.000 1.091 275 A CA -0.129 51.737 52.037 -0.286 0.000 0.763 275 A CB 1.303 20.241 19.000 -0.104 0.000 1.248 275 A HN 2.296 nan 8.150 nan 0.000 0.442 276 V N -0.699 119.203 119.914 -0.021 0.000 2.971 276 V HA 0.613 4.733 4.120 0.000 0.000 0.309 276 V C -0.555 175.602 176.094 0.104 0.000 1.130 276 V CA -1.226 61.103 62.300 0.048 0.000 0.964 276 V CB 1.485 33.337 31.823 0.049 0.000 1.029 276 V HN 0.879 nan 8.190 nan 0.000 0.427 277 K N 2.005 122.474 120.400 0.115 0.000 2.319 277 K HA 0.653 4.973 4.320 0.000 0.000 0.265 277 K C 0.425 177.124 176.600 0.165 0.000 1.000 277 K CA 0.312 56.670 56.287 0.118 0.000 0.943 277 K CB 1.147 33.706 32.500 0.100 0.000 0.950 277 K HN 1.131 nan 8.250 nan 0.000 0.485 278 A N 3.709 126.584 122.820 0.092 0.000 2.407 278 A HA 0.250 4.570 4.320 0.000 0.000 0.248 278 A C -2.062 175.547 177.584 0.041 0.000 1.082 278 A CA -1.276 50.770 52.037 0.016 0.000 0.785 278 A CB -0.281 18.705 19.000 -0.023 0.000 1.020 278 A HN 0.469 nan 8.150 nan 0.000 0.489 279 P HA 0.334 nan 4.420 nan 0.000 0.269 279 P C 0.719 178.052 177.300 0.055 0.000 1.209 279 P CA 1.458 64.583 63.100 0.042 0.000 0.776 279 P CB 0.491 32.128 31.700 -0.105 0.000 0.876 280 G N 1.894 110.775 108.800 0.135 0.000 2.752 280 G HA2 -0.051 3.909 3.960 0.000 0.000 0.234 280 G HA3 -0.051 3.909 3.960 0.000 0.000 0.234 280 G C -0.786 174.296 174.900 0.303 0.000 1.367 280 G CA 0.099 45.322 45.100 0.206 0.000 0.879 280 G HN 0.777 nan 8.290 nan 0.000 0.563 281 F N -2.604 117.359 119.950 0.021 0.000 2.686 281 F HA 0.813 5.340 4.527 0.000 0.000 0.311 281 F C 0.944 176.757 175.800 0.022 0.000 1.128 281 F CA 0.259 58.273 58.000 0.022 0.000 0.946 281 F CB 0.922 39.941 39.000 0.030 0.000 1.336 281 F HN 2.504 nan 8.300 nan 0.000 0.457 282 G N 1.397 110.141 108.800 -0.093 0.000 2.527 282 G HA2 -0.282 3.678 3.960 0.000 0.000 0.268 282 G HA3 -0.282 3.678 3.960 0.000 0.000 0.268 282 G C 0.305 175.112 174.900 -0.156 0.000 1.175 282 G CA 0.577 45.559 45.100 -0.196 0.000 0.962 282 G HN 0.867 nan 8.290 nan 0.000 0.560 283 D N 1.140 121.432 120.400 -0.179 0.000 2.077 283 D HA -0.099 4.541 4.640 0.000 0.000 0.196 283 D C 2.522 178.750 176.300 -0.119 0.000 0.986 283 D CA 1.714 55.643 54.000 -0.118 0.000 0.829 283 D CB -0.398 40.341 40.800 -0.100 0.000 0.983 283 D HN 0.732 nan 8.370 nan 0.000 0.453 284 R N 1.537 121.944 120.500 -0.155 0.000 2.185 284 R HA -0.181 4.159 4.340 0.000 0.000 0.247 284 R C 2.220 178.459 176.300 -0.101 0.000 1.159 284 R CA 1.410 57.432 56.100 -0.129 0.000 0.988 284 R CB -0.560 29.650 30.300 -0.151 0.000 0.871 284 R HN 0.120 nan 8.270 nan 0.000 0.458 285 R N 1.583 122.025 120.500 -0.097 0.000 2.080 285 R HA -0.166 4.174 4.340 0.000 0.000 0.236 285 R C 1.746 178.009 176.300 -0.062 0.000 1.137 285 R CA 2.265 58.332 56.100 -0.056 0.000 0.943 285 R CB -0.133 30.157 30.300 -0.017 0.000 0.846 285 R HN 0.347 nan 8.270 nan 0.000 0.431 286 K N -0.033 120.332 120.400 -0.057 0.000 2.057 286 K HA -0.098 4.222 4.320 0.000 0.000 0.207 286 K C 2.177 178.742 176.600 -0.059 0.000 1.049 286 K CA 1.421 57.678 56.287 -0.051 0.000 0.931 286 K CB -0.192 32.282 32.500 -0.042 0.000 0.714 286 K HN 0.274 nan 8.250 nan 0.000 0.440 287 A N 1.422 124.203 122.820 -0.064 0.000 1.902 287 A HA -0.161 4.160 4.320 0.000 0.000 0.217 287 A C 2.168 179.708 177.584 -0.073 0.000 1.181 287 A CA 1.559 53.559 52.037 -0.063 0.000 0.623 287 A CB -0.461 18.499 19.000 -0.066 0.000 0.818 287 A HN 0.178 nan 8.150 nan 0.000 0.443 288 M N -0.969 118.579 119.600 -0.086 0.000 2.132 288 M HA -0.020 4.461 4.480 0.000 0.000 0.263 288 M C 2.232 178.450 176.300 -0.137 0.000 1.065 288 M CA 1.229 56.464 55.300 -0.110 0.000 1.122 288 M CB -0.409 32.119 32.600 -0.119 0.000 1.365 288 M HN 0.440 nan 8.290 nan 0.000 0.411 289 L N 0.331 121.477 121.223 -0.129 0.000 2.129 289 L HA -0.280 4.060 4.340 0.000 0.000 0.212 289 L C 2.568 179.379 176.870 -0.098 0.000 1.087 289 L CA 1.440 56.201 54.840 -0.132 0.000 0.757 289 L CB -0.218 41.786 42.059 -0.091 0.000 0.896 289 L HN 0.355 nan 8.230 nan 0.000 0.434 290 Q N -0.035 119.719 119.800 -0.077 0.000 2.123 290 Q HA -0.197 4.143 4.340 0.000 0.000 0.199 290 Q C 1.720 177.686 176.000 -0.056 0.000 0.966 290 Q CA 1.752 57.521 55.803 -0.057 0.000 0.845 290 Q CB -0.121 28.589 28.738 -0.047 0.000 0.907 290 Q HN 0.454 nan 8.270 nan 0.000 0.439 291 D N -0.025 120.334 120.400 -0.067 0.000 2.149 291 D HA -0.163 4.477 4.640 0.000 0.000 0.198 291 D C 1.845 178.111 176.300 -0.057 0.000 0.990 291 D CA 1.351 55.316 54.000 -0.058 0.000 0.839 291 D CB -0.066 40.695 40.800 -0.065 0.000 0.948 291 D HN 0.388 nan 8.370 nan 0.000 0.460 292 I N 1.303 121.821 120.570 -0.086 0.000 2.226 292 I HA -0.238 3.932 4.170 0.000 0.000 0.245 292 I C 2.631 178.727 176.117 -0.037 0.000 1.100 292 I CA 0.902 62.156 61.300 -0.076 0.000 1.374 292 I CB -0.293 37.625 38.000 -0.138 0.000 1.057 292 I HN -0.087 nan 8.210 nan 0.000 0.413 293 A N 0.669 123.466 122.820 -0.038 0.000 1.883 293 A HA -0.220 4.100 4.320 0.000 0.000 0.217 293 A C 2.390 179.969 177.584 -0.009 0.000 1.186 293 A CA 2.577 54.603 52.037 -0.018 0.000 0.624 293 A CB -1.189 17.799 19.000 -0.021 0.000 0.822 293 A HN 0.390 nan 8.150 nan 0.000 0.444 294 T N 0.280 114.824 114.554 -0.016 0.000 2.759 294 T HA -0.115 4.235 4.350 0.000 0.000 0.269 294 T C 1.804 176.501 174.700 -0.004 0.000 1.042 294 T CA 1.297 63.391 62.100 -0.010 0.000 1.140 294 T CB -0.249 68.610 68.868 -0.015 0.000 0.864 294 T HN 0.287 nan 8.240 nan 0.000 0.455 295 L N 1.791 123.011 121.223 -0.005 0.000 2.072 295 L HA -0.017 4.323 4.340 0.000 0.000 0.205 295 L C 2.447 179.324 176.870 0.012 0.000 1.079 295 L CA 2.220 57.062 54.840 0.003 0.000 0.752 295 L CB -1.316 40.746 42.059 0.005 0.000 0.906 295 L HN 0.434 nan 8.230 nan 0.000 0.436 296 T N -3.847 110.716 114.554 0.015 0.000 3.107 296 T HA 0.218 4.568 4.350 0.000 0.000 0.249 296 T C 1.271 175.990 174.700 0.032 0.000 1.096 296 T CA 0.425 62.541 62.100 0.026 0.000 1.012 296 T CB -0.105 68.785 68.868 0.036 0.000 0.977 296 T HN 0.540 nan 8.240 nan 0.000 0.527 297 G N 0.524 109.338 108.800 0.022 0.000 2.198 297 G HA2 0.004 3.965 3.960 0.000 0.000 0.257 297 G HA3 0.004 3.965 3.960 0.000 0.000 0.257 297 G C 0.351 175.269 174.900 0.031 0.000 1.042 297 G CA -0.141 44.973 45.100 0.025 0.000 0.791 297 G HN 1.022 nan 8.290 nan 0.000 0.502 298 G N -1.718 107.097 108.800 0.026 0.000 2.642 298 G HA2 0.766 4.727 3.960 0.000 0.000 0.291 298 G HA3 0.766 4.727 3.960 0.000 0.000 0.291 298 G C -0.446 174.459 174.900 0.008 0.000 1.345 298 G CA 0.180 45.295 45.100 0.025 0.000 1.043 298 G HN 0.698 nan 8.290 nan 0.000 0.528 299 T N 0.339 114.895 114.554 0.003 0.000 2.890 299 T HA 0.375 4.725 4.350 0.000 0.000 0.295 299 T C -0.069 174.626 174.700 -0.009 0.000 0.993 299 T CA -0.270 61.827 62.100 -0.006 0.000 0.979 299 T CB 1.488 70.351 68.868 -0.008 0.000 0.967 299 T HN 0.377 nan 8.240 nan 0.000 0.441 300 V N 4.810 124.716 119.914 -0.014 0.000 2.617 300 V HA 0.130 4.250 4.120 0.000 0.000 0.304 300 V C 0.521 176.607 176.094 -0.013 0.000 1.040 300 V CA 0.190 62.480 62.300 -0.016 0.000 1.149 300 V CB 0.053 31.863 31.823 -0.022 0.000 0.914 300 V HN 0.780 nan 8.190 nan 0.000 0.487 301 I N 5.378 125.941 120.570 -0.011 0.000 2.377 301 I HA 0.224 4.394 4.170 0.000 0.000 0.282 301 I C 0.472 176.584 176.117 -0.007 0.000 1.091 301 I CA 0.080 61.374 61.300 -0.009 0.000 1.207 301 I CB 0.597 38.592 38.000 -0.008 0.000 1.429 301 I HN 0.736 nan 8.210 nan 0.000 0.491 302 S N 2.569 118.264 115.700 -0.008 0.000 2.565 302 S HA 0.372 4.842 4.470 0.000 0.000 0.290 302 S C 0.667 175.264 174.600 -0.005 0.000 1.150 302 S CA -0.793 57.403 58.200 -0.007 0.000 1.058 302 S CB 2.024 65.218 63.200 -0.010 0.000 1.032 302 S HN 0.526 nan 8.310 nan 0.000 0.510 303 E N 1.119 121.318 120.200 -0.002 0.000 2.347 303 E HA -0.103 4.247 4.350 0.000 0.000 0.196 303 E C 1.353 177.952 176.600 -0.002 0.000 1.008 303 E CA 0.665 57.064 56.400 -0.001 0.000 0.852 303 E CB -0.057 29.644 29.700 0.002 0.000 0.783 303 E HN 0.786 nan 8.360 nan 0.000 0.505 304 E N 0.591 120.789 120.200 -0.003 0.000 2.160 304 E HA -0.156 4.194 4.350 0.000 0.000 0.195 304 E C 1.412 178.008 176.600 -0.005 0.000 0.991 304 E CA 0.813 57.210 56.400 -0.004 0.000 0.810 304 E CB 0.004 29.700 29.700 -0.006 0.000 0.742 304 E HN 0.335 nan 8.360 nan 0.000 0.466 305 I N 0.006 120.573 120.570 -0.006 0.000 3.891 305 I HA 0.157 4.327 4.170 0.000 0.000 0.331 305 I C 0.798 176.911 176.117 -0.006 0.000 1.406 305 I CA -0.110 61.186 61.300 -0.006 0.000 1.139 305 I CB 0.226 38.221 38.000 -0.008 0.000 1.056 305 I HN 0.069 nan 8.210 nan 0.000 0.399 306 G N 2.117 110.914 108.800 -0.004 0.000 2.295 306 G HA2 -0.284 3.677 3.960 0.000 0.000 0.287 306 G HA3 -0.284 3.677 3.960 0.000 0.000 0.287 306 G C 0.046 174.943 174.900 -0.005 0.000 1.055 306 G CA 0.095 45.193 45.100 -0.004 0.000 0.922 306 G HN 0.363 nan 8.290 nan 0.000 0.503 307 M N -0.250 119.347 119.600 -0.005 0.000 2.363 307 M HA 0.514 4.994 4.480 0.000 0.000 0.343 307 M C 0.279 176.576 176.300 -0.005 0.000 1.165 307 M CA -0.311 54.986 55.300 -0.006 0.000 1.046 307 M CB 1.569 34.164 32.600 -0.008 0.000 1.648 307 M HN 0.238 nan 8.290 nan 0.000 0.452 308 E N 1.766 121.962 120.200 -0.006 0.000 2.227 308 E HA 0.323 4.674 4.350 0.000 0.000 0.268 308 E C 0.180 176.775 176.600 -0.007 0.000 0.907 308 E CA -0.530 55.867 56.400 -0.005 0.000 0.786 308 E CB 2.265 31.962 29.700 -0.005 0.000 1.191 308 E HN 0.662 nan 8.360 nan 0.000 0.411 309 L N 1.524 122.744 121.223 -0.005 0.000 2.201 309 L HA -0.153 4.187 4.340 0.000 0.000 0.212 309 L C 1.622 178.485 176.870 -0.011 0.000 1.105 309 L CA 1.000 55.835 54.840 -0.007 0.000 0.775 309 L CB -0.221 41.837 42.059 -0.001 0.000 0.913 309 L HN 0.531 nan 8.230 nan 0.000 0.440 310 E N 0.684 120.879 120.200 -0.008 0.000 2.110 310 E HA -0.139 4.211 4.350 0.000 0.000 0.193 310 E C 0.870 177.462 176.600 -0.015 0.000 0.988 310 E CA 1.067 57.461 56.400 -0.010 0.000 0.804 310 E CB -0.037 29.659 29.700 -0.007 0.000 0.745 310 E HN 0.302 nan 8.360 nan 0.000 0.458 311 K N 0.523 120.914 120.400 -0.015 0.000 2.997 311 K HA 0.454 4.775 4.320 0.000 0.000 0.249 311 K C -0.857 175.729 176.600 -0.022 0.000 1.284 311 K CA -0.223 56.054 56.287 -0.017 0.000 1.245 311 K CB 0.830 33.322 32.500 -0.014 0.000 1.670 311 K HN -0.025 nan 8.250 nan 0.000 0.385 312 A N 1.153 123.955 122.820 -0.029 0.000 2.353 312 A HA 0.440 4.760 4.320 0.000 0.000 0.299 312 A C -0.010 177.540 177.584 -0.057 0.000 1.089 312 A CA -0.687 51.327 52.037 -0.038 0.000 0.736 312 A CB 0.880 19.860 19.000 -0.034 0.000 1.195 312 A HN 0.309 nan 8.150 nan 0.000 0.447 313 T N -0.126 114.388 114.554 -0.066 0.000 2.948 313 T HA 0.534 4.884 4.350 0.000 0.000 0.285 313 T C 1.075 175.689 174.700 -0.143 0.000 1.019 313 T CA -0.765 61.280 62.100 -0.093 0.000 1.013 313 T CB 0.566 69.391 68.868 -0.072 0.000 1.117 313 T HN 0.389 nan 8.240 nan 0.000 0.533 314 L N -0.016 121.079 121.223 -0.212 0.000 2.447 314 L HA -0.049 4.291 4.340 0.000 0.000 0.225 314 L C 2.688 179.423 176.870 -0.225 0.000 1.148 314 L CA 1.375 55.992 54.840 -0.373 0.000 0.808 314 L CB -0.585 41.187 42.059 -0.479 0.000 0.928 314 L HN 0.860 nan 8.230 nan 0.000 0.448 315 E N 0.067 120.198 120.200 -0.115 0.000 2.299 315 E HA -0.159 4.191 4.350 0.000 0.000 0.193 315 E C 1.301 177.882 176.600 -0.032 0.000 0.998 315 E CA 0.583 56.953 56.400 -0.049 0.000 0.851 315 E CB 0.291 29.972 29.700 -0.032 0.000 0.795 315 E HN 0.474 nan 8.360 nan 0.000 0.492 316 D N 0.239 120.610 120.400 -0.048 0.000 2.194 316 D HA -0.049 4.592 4.640 0.000 0.000 0.204 316 D C 0.312 176.604 176.300 -0.013 0.000 0.964 316 D CA 0.268 54.252 54.000 -0.028 0.000 0.846 316 D CB 0.138 40.917 40.800 -0.034 0.000 0.962 316 D HN 0.130 nan 8.370 nan 0.000 0.490 317 L N 1.200 122.405 121.223 -0.031 0.000 2.485 317 L HA 0.200 4.540 4.340 0.000 0.000 0.275 317 L C 1.446 178.378 176.870 0.103 0.000 1.207 317 L CA 0.323 55.176 54.840 0.023 0.000 0.855 317 L CB 0.355 42.395 42.059 -0.032 0.000 1.114 317 L HN -0.146 nan 8.230 nan 0.000 0.485 318 G N 1.556 110.424 108.800 0.114 0.000 2.557 318 G HA2 0.537 4.498 3.960 0.000 0.000 0.292 318 G HA3 0.537 4.498 3.960 0.000 0.000 0.292 318 G C -1.006 173.990 174.900 0.159 0.000 1.237 318 G CA -0.256 44.909 45.100 0.108 0.000 0.978 318 G HN 0.581 nan 8.290 nan 0.000 0.498 319 Q N -1.667 118.189 119.800 0.095 0.000 2.426 319 Q HA 0.569 4.909 4.340 0.000 0.000 0.278 319 Q C -1.395 174.607 176.000 0.003 0.000 1.007 319 Q CA -0.766 55.062 55.803 0.041 0.000 0.850 319 Q CB 2.170 30.926 28.738 0.031 0.000 1.427 319 Q HN 1.009 nan 8.270 nan 0.000 0.391 320 A N 2.124 124.926 122.820 -0.029 0.000 2.572 320 A HA 0.427 4.747 4.320 0.000 0.000 0.295 320 A C -0.512 177.045 177.584 -0.045 0.000 1.072 320 A CA -0.622 51.403 52.037 -0.021 0.000 0.691 320 A CB 1.633 20.634 19.000 0.002 0.000 1.291 320 A HN 0.831 nan 8.150 nan 0.000 0.404 321 K N -0.359 120.021 120.400 -0.034 0.000 2.280 321 K HA -0.045 4.275 4.320 0.000 0.000 0.202 321 K C 0.704 177.283 176.600 -0.035 0.000 1.047 321 K CA 1.411 57.674 56.287 -0.039 0.000 0.942 321 K CB 0.098 32.583 32.500 -0.026 0.000 0.739 321 K HN 0.563 nan 8.250 nan 0.000 0.457 322 R N -0.255 120.231 120.500 -0.023 0.000 2.644 322 R HA 0.161 4.501 4.340 0.000 0.000 0.257 322 R C -2.072 174.223 176.300 -0.007 0.000 1.082 322 R CA -0.577 55.513 56.100 -0.017 0.000 0.927 322 R CB 1.595 31.887 30.300 -0.013 0.000 1.258 322 R HN -0.060 nan 8.270 nan 0.000 0.459 323 V N 0.452 120.362 119.914 -0.006 0.000 2.760 323 V HA 0.832 4.953 4.120 0.000 0.000 0.309 323 V C -1.211 174.879 176.094 -0.007 0.000 1.077 323 V CA -0.704 61.595 62.300 -0.002 0.000 0.910 323 V CB 2.027 33.854 31.823 0.007 0.000 1.008 323 V HN 0.433 nan 8.190 nan 0.000 0.424 324 V N 5.738 125.641 119.914 -0.018 0.000 2.588 324 V HA 0.661 4.781 4.120 0.000 0.000 0.304 324 V C -0.238 175.831 176.094 -0.042 0.000 1.042 324 V CA -0.428 61.863 62.300 -0.015 0.000 0.877 324 V CB 1.723 33.540 31.823 -0.010 0.000 0.996 324 V HN 1.054 nan 8.190 nan 0.000 0.425 325 I N 1.094 121.660 120.570 -0.008 0.000 2.499 325 I HA 0.681 4.851 4.170 0.000 0.000 0.288 325 I C -0.454 175.683 176.117 0.034 0.000 1.048 325 I CA -0.554 60.725 61.300 -0.035 0.000 1.062 325 I CB 2.041 40.026 38.000 -0.026 0.000 1.238 325 I HN 0.424 nan 8.210 nan 0.000 0.426 326 N N 4.728 123.376 118.700 -0.087 0.000 2.531 326 N HA 0.211 4.951 4.740 0.000 0.000 0.301 326 N C 0.690 175.909 175.510 -0.484 0.000 1.310 326 N CA -0.643 52.351 53.050 -0.093 0.000 0.949 326 N CB 0.698 39.131 38.487 -0.091 0.000 1.111 326 N HN 0.689 nan 8.380 nan 0.000 0.565 327 K N 0.127 120.264 120.400 -0.437 0.000 2.209 327 K HA -0.145 4.175 4.320 0.000 0.000 0.204 327 K C -0.588 175.677 176.600 -0.559 0.000 1.048 327 K CA 1.673 57.535 56.287 -0.709 0.000 0.940 327 K CB -0.018 32.368 32.500 -0.190 0.000 0.729 327 K HN 0.611 nan 8.250 nan 0.000 0.451 328 D N -1.126 119.066 120.400 -0.347 0.000 3.118 328 D HA 0.123 4.764 4.640 0.000 0.000 0.352 328 D C -1.104 175.074 176.300 -0.204 0.000 1.498 328 D CA -0.506 53.350 54.000 -0.239 0.000 0.759 328 D CB 0.789 41.502 40.800 -0.146 0.000 1.251 328 D HN -0.157 nan 8.370 nan 0.000 0.504 329 T N -0.216 114.186 114.554 -0.254 0.000 3.435 329 T HA 0.478 4.828 4.350 0.000 0.000 0.344 329 T C -1.167 173.328 174.700 -0.342 0.000 1.211 329 T CA -0.454 61.486 62.100 -0.266 0.000 1.104 329 T CB 1.971 70.734 68.868 -0.175 0.000 1.196 329 T HN -0.047 nan 8.240 nan 0.000 0.471 330 T N 2.435 116.639 114.554 -0.584 0.000 2.792 330 T HA 0.655 5.005 4.350 0.000 0.000 0.280 330 T C -0.389 174.006 174.700 -0.508 0.000 0.990 330 T CA -0.498 61.219 62.100 -0.638 0.000 0.960 330 T CB 1.586 69.803 68.868 -1.085 0.000 0.939 330 T HN 0.569 nan 8.240 nan 0.000 0.439 331 T N 3.934 118.356 114.554 -0.220 0.000 2.840 331 T HA 0.614 4.965 4.350 0.000 0.000 0.287 331 T C -0.589 174.104 174.700 -0.013 0.000 0.991 331 T CA -0.666 61.382 62.100 -0.087 0.000 0.964 331 T CB 0.114 68.945 68.868 -0.061 0.000 0.954 331 T HN 0.476 nan 8.240 nan 0.000 0.438 332 I N 6.564 127.166 120.570 0.053 0.000 2.304 332 I HA 0.415 4.586 4.170 0.000 0.000 0.291 332 I C -0.140 175.999 176.117 0.038 0.000 1.018 332 I CA -0.717 60.620 61.300 0.062 0.000 1.260 332 I CB 1.184 39.250 38.000 0.109 0.000 1.390 332 I HN 0.539 nan 8.210 nan 0.000 0.475 333 I N 5.797 126.378 120.570 0.019 0.000 2.321 333 I HA 0.220 4.390 4.170 0.000 0.000 0.291 333 I C -0.362 175.759 176.117 0.007 0.000 0.998 333 I CA -0.405 60.902 61.300 0.011 0.000 1.227 333 I CB 1.023 39.025 38.000 0.003 0.000 1.368 333 I HN 0.610 nan 8.210 nan 0.000 0.466 334 D N 4.864 125.269 120.400 0.008 0.000 3.908 334 D HA -0.109 4.531 4.640 0.000 0.000 0.237 334 D C 0.042 176.344 176.300 0.004 0.000 1.091 334 D CA 0.950 54.952 54.000 0.004 0.000 1.147 334 D CB -0.099 40.700 40.800 -0.002 0.000 0.857 334 D HN 0.822 nan 8.370 nan 0.000 0.410 335 G N 1.208 110.013 108.800 0.009 0.000 2.448 335 G HA2 0.443 4.403 3.960 0.000 0.000 0.285 335 G HA3 0.443 4.403 3.960 0.000 0.000 0.285 335 G C 1.347 176.252 174.900 0.008 0.000 1.176 335 G CA -0.384 44.722 45.100 0.011 0.000 0.852 335 G HN 0.390 nan 8.290 nan 0.000 0.530 336 V N 1.928 121.849 119.914 0.011 0.000 2.515 336 V HA -0.010 4.110 4.120 0.000 0.000 0.250 336 V C 2.291 178.394 176.094 0.014 0.000 1.058 336 V CA 1.219 63.527 62.300 0.013 0.000 1.064 336 V CB -1.292 30.545 31.823 0.022 0.000 0.675 336 V HN 0.892 nan 8.190 nan 0.000 0.461 337 G N 0.994 109.803 108.800 0.015 0.000 2.351 337 G HA2 -0.084 3.876 3.960 0.000 0.000 0.231 337 G HA3 -0.084 3.876 3.960 0.000 0.000 0.231 337 G C -0.120 174.784 174.900 0.008 0.000 1.163 337 G CA -0.065 45.041 45.100 0.011 0.000 0.861 337 G HN 0.587 nan 8.290 nan 0.000 0.500 338 E N 1.568 121.772 120.200 0.007 0.000 2.283 338 E HA 0.102 4.453 4.350 0.000 0.000 0.278 338 E C 0.899 177.501 176.600 0.003 0.000 1.027 338 E CA -0.367 56.035 56.400 0.005 0.000 0.843 338 E CB 1.587 31.290 29.700 0.005 0.000 1.062 338 E HN 0.689 nan 8.360 nan 0.000 0.401 339 E N 1.798 121.999 120.200 0.002 0.000 2.233 339 E HA -0.301 4.049 4.350 0.000 0.000 0.199 339 E C 1.698 178.298 176.600 -0.000 0.000 1.004 339 E CA 1.172 57.572 56.400 0.001 0.000 0.819 339 E CB -0.098 29.603 29.700 0.001 0.000 0.738 339 E HN 0.593 nan 8.360 nan 0.000 0.478 340 A N 1.755 124.575 122.820 -0.000 0.000 1.835 340 A HA -0.104 4.216 4.320 0.000 0.000 0.215 340 A C 2.465 180.047 177.584 -0.002 0.000 1.199 340 A CA 1.762 53.798 52.037 -0.001 0.000 0.615 340 A CB -0.847 18.153 19.000 -0.000 0.000 0.838 340 A HN 0.305 nan 8.150 nan 0.000 0.444 341 A N -0.157 122.662 122.820 -0.002 0.000 1.883 341 A HA -0.101 4.219 4.320 0.000 0.000 0.217 341 A C 2.166 179.747 177.584 -0.005 0.000 1.186 341 A CA 1.635 53.670 52.037 -0.003 0.000 0.624 341 A CB -0.722 18.277 19.000 -0.002 0.000 0.822 341 A HN 0.517 nan 8.150 nan 0.000 0.444 342 I N -0.978 119.589 120.570 -0.004 0.000 2.099 342 I HA -0.299 3.872 4.170 0.000 0.000 0.239 342 I C 2.782 178.895 176.117 -0.006 0.000 1.066 342 I CA 1.951 63.248 61.300 -0.005 0.000 1.324 342 I CB -0.458 37.540 38.000 -0.002 0.000 1.037 342 I HN 0.373 nan 8.210 nan 0.000 0.401 343 Q N 1.379 121.176 119.800 -0.005 0.000 2.181 343 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 343 Q C 1.987 177.983 176.000 -0.007 0.000 0.980 343 Q CA 2.033 57.833 55.803 -0.005 0.000 0.862 343 Q CB -0.705 28.031 28.738 -0.004 0.000 0.905 343 Q HN 0.520 nan 8.270 nan 0.000 0.429 344 G N -0.208 108.588 108.800 -0.007 0.000 2.402 344 G HA2 -0.286 3.675 3.960 0.000 0.000 0.216 344 G HA3 -0.286 3.675 3.960 0.000 0.000 0.216 344 G C 1.552 176.446 174.900 -0.010 0.000 1.162 344 G CA 0.716 45.812 45.100 -0.008 0.000 0.777 344 G HN 0.358 nan 8.290 nan 0.000 0.539 345 R N 0.378 120.872 120.500 -0.011 0.000 2.105 345 R HA -0.030 4.310 4.340 0.000 0.000 0.239 345 R C 2.523 178.813 176.300 -0.016 0.000 1.135 345 R CA 1.522 57.613 56.100 -0.015 0.000 0.967 345 R CB -0.866 29.424 30.300 -0.016 0.000 0.861 345 R HN 0.222 nan 8.270 nan 0.000 0.442 346 V N 0.723 120.628 119.914 -0.013 0.000 2.295 346 V HA -0.222 3.899 4.120 0.000 0.000 0.246 346 V C 2.380 178.466 176.094 -0.013 0.000 1.049 346 V CA 1.948 64.240 62.300 -0.013 0.000 1.024 346 V CB -1.030 30.787 31.823 -0.010 0.000 0.648 346 V HN 0.552 nan 8.190 nan 0.000 0.447 347 A N -0.656 122.157 122.820 -0.012 0.000 1.908 347 A HA -0.303 4.017 4.320 0.000 0.000 0.218 347 A C 2.177 179.753 177.584 -0.013 0.000 1.181 347 A CA 2.091 54.122 52.037 -0.011 0.000 0.627 347 A CB -0.494 18.500 19.000 -0.009 0.000 0.818 347 A HN 0.652 nan 8.150 nan 0.000 0.445 348 Q N -0.384 119.407 119.800 -0.014 0.000 2.002 348 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 348 Q C 2.064 178.053 176.000 -0.019 0.000 0.988 348 Q CA 1.820 57.613 55.803 -0.016 0.000 0.843 348 Q CB -0.444 28.283 28.738 -0.018 0.000 0.908 348 Q HN 0.741 nan 8.270 nan 0.000 0.420 349 I N 0.352 120.909 120.570 -0.022 0.000 2.423 349 I HA -0.268 3.902 4.170 0.000 0.000 0.254 349 I C 2.530 178.633 176.117 -0.023 0.000 1.151 349 I CA 0.966 62.251 61.300 -0.026 0.000 1.421 349 I CB -0.286 37.697 38.000 -0.029 0.000 1.079 349 I HN 0.151 nan 8.210 nan 0.000 0.431 350 R N 0.850 121.339 120.500 -0.019 0.000 2.115 350 R HA -0.150 4.191 4.340 0.000 0.000 0.230 350 R C 2.279 178.570 176.300 -0.015 0.000 1.111 350 R CA 1.282 57.373 56.100 -0.016 0.000 0.976 350 R CB -0.005 30.287 30.300 -0.013 0.000 0.870 350 R HN 0.416 nan 8.270 nan 0.000 0.445 351 Q N -0.625 119.166 119.800 -0.015 0.000 2.187 351 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 351 Q C 1.987 177.978 176.000 -0.015 0.000 0.957 351 Q CA 0.786 56.581 55.803 -0.013 0.000 0.857 351 Q CB 0.212 28.943 28.738 -0.012 0.000 0.929 351 Q HN 0.396 nan 8.270 nan 0.000 0.453 352 Q N 0.563 120.352 119.800 -0.019 0.000 2.112 352 Q HA -0.189 4.152 4.340 0.000 0.000 0.206 352 Q C 2.084 178.071 176.000 -0.022 0.000 0.987 352 Q CA 1.247 57.037 55.803 -0.022 0.000 0.858 352 Q CB -0.294 28.426 28.738 -0.029 0.000 0.905 352 Q HN 0.498 nan 8.270 nan 0.000 0.420 353 I N 1.010 121.566 120.570 -0.022 0.000 2.394 353 I HA -0.223 3.947 4.170 0.000 0.000 0.251 353 I C 2.162 178.271 176.117 -0.014 0.000 1.136 353 I CA 0.825 62.113 61.300 -0.021 0.000 1.425 353 I CB -0.281 37.707 38.000 -0.021 0.000 1.079 353 I HN 0.132 nan 8.210 nan 0.000 0.425 354 E N 1.350 121.543 120.200 -0.012 0.000 2.028 354 E HA -0.198 4.152 4.350 0.000 0.000 0.191 354 E C 1.767 178.363 176.600 -0.007 0.000 0.988 354 E CA 1.249 57.644 56.400 -0.008 0.000 0.799 354 E CB -0.375 29.320 29.700 -0.008 0.000 0.755 354 E HN 0.600 nan 8.360 nan 0.000 0.447 355 E N 1.066 121.261 120.200 -0.009 0.000 2.516 355 E HA 0.128 4.478 4.350 0.000 0.000 0.199 355 E C 0.278 176.874 176.600 -0.006 0.000 1.069 355 E CA -0.002 56.394 56.400 -0.007 0.000 0.876 355 E CB 0.070 29.765 29.700 -0.009 0.000 0.843 355 E HN 0.078 nan 8.360 nan 0.000 0.530 356 A N 1.706 124.522 122.820 -0.007 0.000 2.522 356 A HA 0.062 4.382 4.320 0.000 0.000 0.256 356 A C 1.255 178.841 177.584 0.003 0.000 1.086 356 A CA 0.207 52.241 52.037 -0.005 0.000 0.763 356 A CB -0.046 18.948 19.000 -0.009 0.000 1.024 356 A HN 0.236 nan 8.150 nan 0.000 0.502 357 T N -0.629 113.930 114.554 0.008 0.000 3.069 357 T HA 0.357 4.707 4.350 0.000 0.000 0.252 357 T C 0.515 175.228 174.700 0.022 0.000 1.053 357 T CA 0.472 62.579 62.100 0.012 0.000 0.964 357 T CB -0.095 68.780 68.868 0.011 0.000 1.005 357 T HN 0.774 nan 8.240 nan 0.000 0.532 358 S N -0.223 115.495 115.700 0.030 0.000 2.541 358 S HA 0.366 4.837 4.470 0.000 0.000 0.280 358 S C 0.042 174.677 174.600 0.058 0.000 1.112 358 S CA -0.646 57.585 58.200 0.052 0.000 0.925 358 S CB 1.613 64.861 63.200 0.079 0.000 1.067 358 S HN 0.099 nan 8.310 nan 0.000 0.479 359 D N 2.138 122.579 120.400 0.069 0.000 2.117 359 D HA -0.122 4.519 4.640 0.000 0.000 0.197 359 D C 1.325 177.680 176.300 0.091 0.000 0.987 359 D CA 1.484 55.523 54.000 0.066 0.000 0.829 359 D CB -0.245 40.595 40.800 0.067 0.000 0.961 359 D HN 0.708 nan 8.370 nan 0.000 0.460 360 Y N 2.261 122.562 120.300 0.002 0.000 2.053 360 Y HA -0.251 4.299 4.550 0.000 0.000 0.277 360 Y C 1.654 177.552 175.900 -0.003 0.000 1.159 360 Y CA 2.017 60.119 58.100 0.003 0.000 1.125 360 Y CB -0.501 37.962 38.460 0.005 0.000 0.969 360 Y HN -0.114 nan 8.280 nan 0.000 0.492 361 D N -0.694 119.695 120.400 -0.019 0.000 2.182 361 D HA -0.159 4.481 4.640 0.000 0.000 0.201 361 D C 2.262 178.493 176.300 -0.116 0.000 0.986 361 D CA 1.434 55.367 54.000 -0.111 0.000 0.847 361 D CB -0.265 40.528 40.800 -0.011 0.000 0.942 361 D HN 0.301 nan 8.370 nan 0.000 0.467 362 R N 0.532 120.996 120.500 -0.061 0.000 2.066 362 R HA -0.121 4.219 4.340 0.000 0.000 0.232 362 R C 1.780 178.037 176.300 -0.072 0.000 1.131 362 R CA 1.068 57.139 56.100 -0.049 0.000 0.955 362 R CB 0.131 30.421 30.300 -0.016 0.000 0.851 362 R HN 0.086 nan 8.270 nan 0.000 0.432 363 E N 0.908 121.056 120.200 -0.087 0.000 2.038 363 E HA -0.202 4.149 4.350 0.000 0.000 0.195 363 E C 1.891 178.409 176.600 -0.135 0.000 1.000 363 E CA 1.086 57.432 56.400 -0.090 0.000 0.803 363 E CB -0.184 29.472 29.700 -0.074 0.000 0.750 363 E HN 0.203 nan 8.360 nan 0.000 0.448 364 K N 0.805 121.058 120.400 -0.245 0.000 2.113 364 K HA -0.087 4.234 4.320 0.000 0.000 0.208 364 K C 2.418 178.933 176.600 -0.142 0.000 1.047 364 K CA 0.726 56.870 56.287 -0.239 0.000 0.928 364 K CB -0.598 31.676 32.500 -0.377 0.000 0.716 364 K HN 0.205 nan 8.250 nan 0.000 0.446 365 L N 0.912 122.061 121.223 -0.122 0.000 2.056 365 L HA -0.178 4.163 4.340 0.000 0.000 0.207 365 L C 2.535 179.369 176.870 -0.059 0.000 1.078 365 L CA 1.143 55.934 54.840 -0.081 0.000 0.749 365 L CB -0.393 41.626 42.059 -0.067 0.000 0.901 365 L HN 0.235 nan 8.230 nan 0.000 0.433 366 Q N -0.165 119.602 119.800 -0.055 0.000 2.170 366 Q HA -0.214 4.126 4.340 0.000 0.000 0.203 366 Q C 1.990 177.970 176.000 -0.033 0.000 0.976 366 Q CA 1.244 57.024 55.803 -0.037 0.000 0.858 366 Q CB -0.073 28.647 28.738 -0.031 0.000 0.907 366 Q HN 0.557 nan 8.270 nan 0.000 0.433 367 E N 0.704 120.879 120.200 -0.043 0.000 2.077 367 E HA -0.166 4.184 4.350 0.000 0.000 0.193 367 E C 2.045 178.631 176.600 -0.024 0.000 0.989 367 E CA 0.790 57.171 56.400 -0.030 0.000 0.800 367 E CB 0.028 29.706 29.700 -0.037 0.000 0.746 367 E HN 0.273 nan 8.360 nan 0.000 0.452 368 R N 0.464 120.942 120.500 -0.036 0.000 2.075 368 R HA -0.124 4.217 4.340 0.000 0.000 0.232 368 R C 2.715 179.000 176.300 -0.024 0.000 1.126 368 R CA 1.542 57.623 56.100 -0.033 0.000 0.963 368 R CB -0.632 29.640 30.300 -0.046 0.000 0.858 368 R HN 0.184 nan 8.270 nan 0.000 0.435 369 V N -1.252 118.648 119.914 -0.025 0.000 2.343 369 V HA -0.129 3.991 4.120 0.000 0.000 0.247 369 V C 2.310 178.397 176.094 -0.012 0.000 1.051 369 V CA 1.763 64.052 62.300 -0.018 0.000 1.036 369 V CB -1.073 30.739 31.823 -0.019 0.000 0.654 369 V HN 0.275 nan 8.190 nan 0.000 0.451 370 A N 0.546 123.360 122.820 -0.010 0.000 1.902 370 A HA -0.196 4.124 4.320 0.000 0.000 0.217 370 A C 2.361 179.946 177.584 0.001 0.000 1.181 370 A CA 2.288 54.322 52.037 -0.005 0.000 0.623 370 A CB -0.607 18.390 19.000 -0.005 0.000 0.818 370 A HN 0.616 nan 8.150 nan 0.000 0.443 371 K N -1.202 119.200 120.400 0.004 0.000 2.025 371 K HA -0.063 4.258 4.320 0.000 0.000 0.207 371 K C 1.860 178.467 176.600 0.012 0.000 1.049 371 K CA 1.332 57.628 56.287 0.015 0.000 0.933 371 K CB -0.282 32.231 32.500 0.023 0.000 0.714 371 K HN 0.356 nan 8.250 nan 0.000 0.438 372 L N 0.180 121.404 121.223 0.002 0.000 2.217 372 L HA 0.001 4.341 4.340 0.000 0.000 0.211 372 L C 1.805 178.675 176.870 -0.000 0.000 1.107 372 L CA 1.368 56.207 54.840 -0.001 0.000 0.783 372 L CB -0.151 41.902 42.059 -0.011 0.000 0.919 372 L HN 0.080 nan 8.230 nan 0.000 0.442 373 A N -1.796 121.023 122.820 -0.001 0.000 2.252 373 A HA 0.339 4.659 4.320 0.000 0.000 0.213 373 A C 2.136 179.720 177.584 0.001 0.000 1.188 373 A CA 0.522 52.558 52.037 -0.001 0.000 0.863 373 A CB -0.671 18.326 19.000 -0.004 0.000 0.893 373 A HN 0.399 nan 8.150 nan 0.000 0.495 374 G N -0.243 108.559 108.800 0.003 0.000 2.394 374 G HA2 0.361 4.321 3.960 0.000 0.000 0.215 374 G HA3 0.361 4.321 3.960 0.000 0.000 0.215 374 G C 1.179 176.082 174.900 0.005 0.000 1.165 374 G CA 0.777 45.879 45.100 0.004 0.000 0.784 374 G HN 1.645 nan 8.290 nan 0.000 0.535 375 G N -1.674 107.131 108.800 0.009 0.000 2.584 375 G HA2 0.038 3.998 3.960 0.000 0.000 0.229 375 G HA3 0.038 3.998 3.960 0.000 0.000 0.229 375 G C -0.699 174.207 174.900 0.010 0.000 1.320 375 G CA -0.185 44.921 45.100 0.009 0.000 0.891 375 G HN 1.153 nan 8.290 nan 0.000 0.573 376 V N 0.435 120.354 119.914 0.008 0.000 2.624 376 V HA 0.658 4.778 4.120 0.000 0.000 0.294 376 V C 0.619 176.715 176.094 0.004 0.000 1.077 376 V CA -0.040 62.264 62.300 0.007 0.000 0.905 376 V CB 1.047 32.876 31.823 0.009 0.000 1.025 376 V HN 2.237 nan 8.190 nan 0.000 0.440 377 A N 4.681 127.502 122.820 0.002 0.000 2.488 377 A HA 0.638 4.958 4.320 0.000 0.000 0.249 377 A C -0.250 177.335 177.584 0.001 0.000 1.083 377 A CA -0.003 52.034 52.037 0.001 0.000 0.768 377 A CB 0.486 19.486 19.000 0.000 0.000 1.017 377 A HN 0.838 nan 8.150 nan 0.000 0.496 378 V N 4.867 124.782 119.914 0.001 0.000 2.378 378 V HA 0.293 4.413 4.120 0.000 0.000 0.288 378 V C -0.158 175.937 176.094 0.001 0.000 1.016 378 V CA -0.155 62.145 62.300 0.001 0.000 0.840 378 V CB 1.246 33.069 31.823 0.000 0.000 0.994 378 V HN 0.734 nan 8.190 nan 0.000 0.431 379 I N 5.186 125.757 120.570 0.002 0.000 2.304 379 I HA 0.377 4.547 4.170 0.000 0.000 0.291 379 I C 0.191 176.309 176.117 0.002 0.000 1.018 379 I CA -0.382 60.920 61.300 0.002 0.000 1.260 379 I CB 1.052 39.054 38.000 0.004 0.000 1.390 379 I HN 0.487 nan 8.210 nan 0.000 0.475 380 K N 6.095 126.496 120.400 0.001 0.000 2.292 380 K HA 0.405 4.726 4.320 0.000 0.000 0.270 380 K C -0.666 175.935 176.600 0.001 0.000 1.062 380 K CA -0.637 55.651 56.287 0.001 0.000 0.916 380 K CB 1.702 34.202 32.500 -0.000 0.000 1.166 380 K HN 0.328 nan 8.250 nan 0.000 0.458 381 V N 2.908 122.823 119.914 0.001 0.000 2.673 381 V HA -0.013 4.107 4.120 0.000 0.000 0.303 381 V C 1.484 177.578 176.094 0.000 0.000 1.046 381 V CA -0.001 62.300 62.300 0.001 0.000 1.126 381 V CB 0.624 32.448 31.823 0.002 0.000 0.934 381 V HN 0.949 nan 8.190 nan 0.000 0.487 382 G N 2.600 111.400 108.800 0.000 0.000 2.504 382 G HA2 0.414 4.375 3.960 0.000 0.000 0.291 382 G HA3 0.414 4.375 3.960 0.000 0.000 0.291 382 G C 0.372 175.272 174.900 -0.000 0.000 1.345 382 G CA 0.506 45.606 45.100 -0.000 0.000 1.090 382 G HN 1.243 nan 8.290 nan 0.000 0.591 383 A N -2.649 120.171 122.820 -0.001 0.000 2.196 383 A HA 0.827 5.147 4.320 0.000 0.000 0.174 383 A C 0.750 178.333 177.584 -0.001 0.000 1.272 383 A CA 1.081 53.118 52.037 -0.001 0.000 2.185 383 A CB -0.520 18.480 19.000 -0.001 0.000 2.596 383 A HN 2.608 nan 8.150 nan 0.000 1.043 384 A N -0.346 122.473 122.820 -0.001 0.000 2.611 384 A HA 0.511 4.832 4.320 0.000 0.000 0.281 384 A C 1.043 178.627 177.584 -0.001 0.000 1.396 384 A CA 1.352 53.389 52.037 -0.001 0.000 0.724 384 A CB -2.617 16.382 19.000 -0.001 0.000 1.126 384 A HN 3.442 nan 8.150 nan 0.000 0.384 385 T N -2.492 112.061 114.554 -0.001 0.000 0.545 385 T HA -0.071 4.279 4.350 0.000 0.000 0.773 385 T C 0.287 174.986 174.700 -0.002 0.000 0.992 385 T CA 1.371 63.470 62.100 -0.002 0.000 4.074 385 T CB -1.153 67.714 68.868 -0.002 0.000 2.301 385 T HN 1.914 nan 8.240 nan 0.000 0.398 386 E N 1.322 121.521 120.200 -0.002 0.000 2.130 386 E HA -0.155 4.195 4.350 0.000 0.000 0.196 386 E C 2.020 178.619 176.600 -0.002 0.000 0.998 386 E CA 2.187 58.586 56.400 -0.002 0.000 0.806 386 E CB -0.132 29.567 29.700 -0.002 0.000 0.738 386 E HN 0.665 nan 8.360 nan 0.000 0.459 387 V N 1.310 121.223 119.914 -0.002 0.000 2.237 387 V HA -0.269 3.851 4.120 0.000 0.000 0.245 387 V C 2.171 178.264 176.094 -0.002 0.000 1.046 387 V CA 2.317 64.616 62.300 -0.002 0.000 1.007 387 V CB -0.667 31.155 31.823 -0.002 0.000 0.638 387 V HN 0.300 nan 8.190 nan 0.000 0.445 388 E N -0.337 119.861 120.200 -0.002 0.000 2.110 388 E HA -0.250 4.100 4.350 0.000 0.000 0.193 388 E C 2.197 178.796 176.600 -0.002 0.000 0.988 388 E CA 1.444 57.843 56.400 -0.002 0.000 0.804 388 E CB -0.271 29.428 29.700 -0.002 0.000 0.745 388 E HN 0.436 nan 8.360 nan 0.000 0.458 389 M N 1.192 120.791 119.600 -0.001 0.000 2.086 389 M HA -0.169 4.311 4.480 0.000 0.000 0.261 389 M C 1.654 177.953 176.300 -0.001 0.000 1.067 389 M CA 1.565 56.865 55.300 -0.001 0.000 1.116 389 M CB -0.168 32.432 32.600 -0.001 0.000 1.348 389 M HN -0.122 nan 8.290 nan 0.000 0.407 390 K N 0.259 120.658 120.400 -0.001 0.000 2.211 390 K HA -0.152 4.168 4.320 0.000 0.000 0.203 390 K C 1.859 178.458 176.600 -0.002 0.000 1.050 390 K CA 1.180 57.466 56.287 -0.001 0.000 0.945 390 K CB -0.447 32.052 32.500 -0.001 0.000 0.732 390 K HN 0.602 nan 8.250 nan 0.000 0.451 391 E N 1.374 121.573 120.200 -0.002 0.000 2.021 391 E HA -0.154 4.196 4.350 0.000 0.000 0.189 391 E C 2.049 178.647 176.600 -0.002 0.000 0.980 391 E CA 0.872 57.270 56.400 -0.003 0.000 0.803 391 E CB 0.077 29.775 29.700 -0.003 0.000 0.766 391 E HN 0.119 nan 8.360 nan 0.000 0.449 392 K N 1.080 121.479 120.400 -0.002 0.000 2.160 392 K HA -0.230 4.090 4.320 0.000 0.000 0.206 392 K C 2.243 178.843 176.600 0.001 0.000 1.047 392 K CA 1.644 57.930 56.287 -0.001 0.000 0.930 392 K CB -0.088 32.412 32.500 -0.000 0.000 0.720 392 K HN -0.038 nan 8.250 nan 0.000 0.450 393 K N -0.005 120.396 120.400 0.001 0.000 2.097 393 K HA -0.134 4.186 4.320 0.000 0.000 0.206 393 K C 1.885 178.487 176.600 0.003 0.000 1.049 393 K CA 1.214 57.503 56.287 0.002 0.000 0.933 393 K CB -0.138 32.363 32.500 0.002 0.000 0.717 393 K HN 0.230 nan 8.250 nan 0.000 0.442 394 A N 1.359 124.180 122.820 0.000 0.000 1.898 394 A HA -0.112 4.208 4.320 0.000 0.000 0.216 394 A C 2.074 179.657 177.584 -0.001 0.000 1.181 394 A CA 1.160 53.196 52.037 -0.002 0.000 0.620 394 A CB -0.394 18.603 19.000 -0.006 0.000 0.819 394 A HN 0.295 nan 8.150 nan 0.000 0.442 395 R N -0.599 119.900 120.500 -0.001 0.000 2.073 395 R HA -0.098 4.242 4.340 0.000 0.000 0.234 395 R C 2.059 178.364 176.300 0.007 0.000 1.134 395 R CA 1.540 57.641 56.100 0.001 0.000 0.952 395 R CB -0.663 29.637 30.300 -0.000 0.000 0.850 395 R HN 0.383 nan 8.270 nan 0.000 0.433 396 V N 1.435 121.354 119.914 0.008 0.000 2.332 396 V HA -0.261 3.859 4.120 0.000 0.000 0.248 396 V C 2.061 178.168 176.094 0.021 0.000 1.055 396 V CA 1.869 64.176 62.300 0.013 0.000 1.038 396 V CB -0.479 31.349 31.823 0.010 0.000 0.651 396 V HN 0.373 nan 8.190 nan 0.000 0.450 397 E N -0.174 120.038 120.200 0.021 0.000 2.058 397 E HA -0.236 4.114 4.350 0.000 0.000 0.194 397 E C 2.035 178.667 176.600 0.054 0.000 0.997 397 E CA 1.587 58.007 56.400 0.033 0.000 0.801 397 E CB -0.183 29.530 29.700 0.022 0.000 0.746 397 E HN 0.634 nan 8.360 nan 0.000 0.450 398 D N 0.278 120.695 120.400 0.029 0.000 2.097 398 D HA -0.118 4.522 4.640 0.000 0.000 0.197 398 D C 1.964 178.301 176.300 0.063 0.000 0.984 398 D CA 1.226 55.242 54.000 0.028 0.000 0.826 398 D CB -0.301 40.494 40.800 -0.009 0.000 0.973 398 D HN 0.138 nan 8.370 nan 0.000 0.460 399 A N 1.223 124.067 122.820 0.040 0.000 1.917 399 A HA -0.192 4.128 4.320 0.000 0.000 0.219 399 A C 2.202 179.816 177.584 0.050 0.000 1.182 399 A CA 1.284 53.344 52.037 0.038 0.000 0.633 399 A CB -0.831 18.182 19.000 0.022 0.000 0.819 399 A HN 0.238 nan 8.150 nan 0.000 0.448 400 L N -0.728 120.526 121.223 0.052 0.000 1.989 400 L HA -0.216 4.124 4.340 0.000 0.000 0.211 400 L C 2.427 179.331 176.870 0.056 0.000 1.071 400 L CA 2.798 57.663 54.840 0.042 0.000 0.749 400 L CB -0.924 41.157 42.059 0.036 0.000 0.890 400 L HN 0.632 nan 8.230 nan 0.000 0.431 401 H N -0.265 118.803 119.070 -0.003 0.000 2.353 401 H HA -0.169 4.387 4.556 0.000 0.000 0.298 401 H C 1.917 177.244 175.328 -0.001 0.000 1.103 401 H CA 1.909 57.955 56.048 -0.002 0.000 1.293 401 H CB 0.057 29.817 29.762 -0.003 0.000 1.372 401 H HN 0.497 nan 8.280 nan 0.000 0.501 402 A N -0.135 122.803 122.820 0.196 0.000 1.873 402 A HA -0.132 4.188 4.320 0.000 0.000 0.215 402 A C 2.704 180.316 177.584 0.046 0.000 1.186 402 A CA 2.043 54.156 52.037 0.127 0.000 0.616 402 A CB -1.012 18.040 19.000 0.088 0.000 0.823 402 A HN 0.523 nan 8.150 nan 0.000 0.442 403 T N -0.453 114.119 114.554 0.029 0.000 2.759 403 T HA -0.149 4.201 4.350 0.000 0.000 0.269 403 T C 2.148 176.840 174.700 -0.013 0.000 1.042 403 T CA 1.353 63.458 62.100 0.008 0.000 1.140 403 T CB -0.265 68.608 68.868 0.007 0.000 0.864 403 T HN 0.309 nan 8.240 nan 0.000 0.455 404 R N 1.497 121.974 120.500 -0.038 0.000 2.083 404 R HA 0.024 4.364 4.340 0.000 0.000 0.237 404 R C 2.581 178.842 176.300 -0.066 0.000 1.137 404 R CA 1.918 57.977 56.100 -0.068 0.000 0.951 404 R CB -1.119 29.104 30.300 -0.128 0.000 0.851 404 R HN 0.431 nan 8.270 nan 0.000 0.434 405 A N 0.440 123.218 122.820 -0.072 0.000 1.902 405 A HA -0.089 4.231 4.320 0.000 0.000 0.217 405 A C 2.401 179.978 177.584 -0.012 0.000 1.181 405 A CA 2.057 54.070 52.037 -0.040 0.000 0.623 405 A CB -0.821 18.175 19.000 -0.008 0.000 0.818 405 A HN 0.442 nan 8.150 nan 0.000 0.443 406 A N -0.577 122.242 122.820 -0.003 0.000 1.908 406 A HA -0.060 4.260 4.320 0.000 0.000 0.218 406 A C 2.226 179.809 177.584 -0.002 0.000 1.181 406 A CA 1.908 53.947 52.037 0.003 0.000 0.627 406 A CB -1.013 17.991 19.000 0.007 0.000 0.818 406 A HN 0.431 nan 8.150 nan 0.000 0.445 407 V N 0.043 119.952 119.914 -0.008 0.000 2.407 407 V HA -0.276 3.844 4.120 0.000 0.000 0.248 407 V C 2.411 178.500 176.094 -0.009 0.000 1.055 407 V CA 2.336 64.631 62.300 -0.009 0.000 1.049 407 V CB -0.793 31.022 31.823 -0.013 0.000 0.662 407 V HN 0.655 nan 8.190 nan 0.000 0.455 408 E N -0.190 120.003 120.200 -0.013 0.000 2.047 408 E HA -0.167 4.183 4.350 0.000 0.000 0.191 408 E C 1.605 178.203 176.600 -0.004 0.000 0.987 408 E CA 1.395 57.788 56.400 -0.010 0.000 0.799 408 E CB 0.004 29.695 29.700 -0.015 0.000 0.752 408 E HN 0.662 nan 8.360 nan 0.000 0.449 409 E N -0.779 119.420 120.200 -0.001 0.000 2.715 409 E HA 0.236 4.587 4.350 0.000 0.000 0.224 409 E C 0.121 176.724 176.600 0.005 0.000 0.962 409 E CA 0.080 56.482 56.400 0.003 0.000 1.145 409 E CB 1.656 31.359 29.700 0.005 0.000 1.083 409 E HN 0.238 nan 8.360 nan 0.000 0.506 410 G N 1.112 109.915 108.800 0.005 0.000 2.698 410 G HA2 -0.199 3.761 3.960 0.000 0.000 0.225 410 G HA3 -0.199 3.761 3.960 0.000 0.000 0.225 410 G C -0.301 174.605 174.900 0.010 0.000 1.345 410 G CA -0.487 44.617 45.100 0.007 0.000 0.871 410 G HN 0.495 nan 8.290 nan 0.000 0.540 411 V N -2.698 117.222 119.914 0.011 0.000 3.001 411 V HA 0.987 5.107 4.120 0.000 0.000 0.314 411 V C 0.618 176.720 176.094 0.014 0.000 1.099 411 V CA 0.056 62.364 62.300 0.013 0.000 0.989 411 V CB 1.290 33.120 31.823 0.012 0.000 1.040 411 V HN 2.456 nan 8.190 nan 0.000 0.434 412 V N -1.086 118.838 119.914 0.016 0.000 3.160 412 V HA 1.014 5.134 4.120 0.000 0.000 0.310 412 V C 0.433 176.537 176.094 0.017 0.000 1.181 412 V CA -0.708 61.603 62.300 0.018 0.000 1.047 412 V CB 1.256 33.090 31.823 0.018 0.000 1.068 412 V HN 2.054 nan 8.190 nan 0.000 0.441 413 A N 0.778 123.610 122.820 0.020 0.000 2.540 413 A HA 0.639 4.959 4.320 0.000 0.000 0.239 413 A C 0.861 178.453 177.584 0.014 0.000 1.061 413 A CA 0.684 52.732 52.037 0.018 0.000 0.758 413 A CB -0.469 18.547 19.000 0.026 0.000 0.991 413 A HN 1.983 nan 8.150 nan 0.000 0.502 414 G N 0.381 109.184 108.800 0.006 0.000 2.509 414 G HA2 0.522 4.482 3.960 0.000 0.000 0.269 414 G HA3 0.522 4.482 3.960 0.000 0.000 0.269 414 G C 1.133 176.034 174.900 0.001 0.000 1.416 414 G CA -0.067 45.035 45.100 0.003 0.000 1.052 414 G HN 2.246 nan 8.290 nan 0.000 0.542 415 G N -2.053 106.746 108.800 -0.002 0.000 2.203 415 G HA2 0.199 4.159 3.960 0.000 0.000 0.263 415 G HA3 0.199 4.159 3.960 0.000 0.000 0.263 415 G C 1.522 176.432 174.900 0.018 0.000 1.012 415 G CA 1.260 46.361 45.100 0.003 0.000 0.749 415 G HN 2.481 nan 8.290 nan 0.000 0.512 416 G N -2.412 106.398 108.800 0.017 0.000 2.184 416 G HA2 -0.118 3.842 3.960 0.000 0.000 0.264 416 G HA3 -0.118 3.842 3.960 0.000 0.000 0.264 416 G C 1.889 176.805 174.900 0.026 0.000 0.975 416 G CA 1.915 47.028 45.100 0.021 0.000 0.642 416 G HN 2.217 nan 8.290 nan 0.000 0.536 417 V N -1.221 118.709 119.914 0.027 0.000 2.591 417 V HA 0.364 4.485 4.120 0.000 0.000 0.249 417 V C 2.791 178.907 176.094 0.036 0.000 1.053 417 V CA 2.080 64.401 62.300 0.036 0.000 1.068 417 V CB -0.590 31.255 31.823 0.038 0.000 0.689 417 V HN 1.445 nan 8.190 nan 0.000 0.462 418 A N 0.900 123.737 122.820 0.030 0.000 1.873 418 A HA -0.157 4.164 4.320 0.000 0.000 0.218 418 A C 2.246 179.846 177.584 0.027 0.000 1.193 418 A CA 2.461 54.515 52.037 0.028 0.000 0.629 418 A CB -0.877 18.137 19.000 0.023 0.000 0.826 418 A HN 0.611 nan 8.150 nan 0.000 0.447 419 L N -0.815 120.423 121.223 0.024 0.000 2.131 419 L HA -0.155 4.185 4.340 0.000 0.000 0.210 419 L C 2.479 179.364 176.870 0.024 0.000 1.092 419 L CA 1.019 55.872 54.840 0.022 0.000 0.759 419 L CB -0.383 41.688 42.059 0.020 0.000 0.903 419 L HN 0.411 nan 8.230 nan 0.000 0.435 420 I N -0.902 119.685 120.570 0.029 0.000 2.353 420 I HA -0.221 3.949 4.170 0.000 0.000 0.248 420 I C 2.652 178.791 176.117 0.036 0.000 1.119 420 I CA 0.708 62.029 61.300 0.033 0.000 1.417 420 I CB -0.159 37.865 38.000 0.041 0.000 1.078 420 I HN 0.253 nan 8.210 nan 0.000 0.421 421 R N 0.219 120.743 120.500 0.040 0.000 2.075 421 R HA -0.069 4.271 4.340 0.000 0.000 0.232 421 R C 2.233 178.550 176.300 0.029 0.000 1.126 421 R CA 0.992 57.115 56.100 0.040 0.000 0.963 421 R CB -1.003 29.323 30.300 0.043 0.000 0.858 421 R HN 0.238 nan 8.270 nan 0.000 0.435 422 V N 1.440 121.369 119.914 0.024 0.000 2.295 422 V HA -0.234 3.886 4.120 0.000 0.000 0.246 422 V C 2.564 178.668 176.094 0.016 0.000 1.049 422 V CA 1.891 64.202 62.300 0.018 0.000 1.024 422 V CB -0.928 30.904 31.823 0.015 0.000 0.648 422 V HN 0.314 nan 8.190 nan 0.000 0.447 423 A N 0.892 123.723 122.820 0.018 0.000 1.883 423 A HA -0.266 4.054 4.320 0.000 0.000 0.217 423 A C 2.569 180.162 177.584 0.015 0.000 1.186 423 A CA 2.693 54.739 52.037 0.015 0.000 0.624 423 A CB -0.969 18.041 19.000 0.016 0.000 0.822 423 A HN 0.715 nan 8.150 nan 0.000 0.444 424 S N -0.049 115.663 115.700 0.019 0.000 2.400 424 S HA -0.182 4.289 4.470 0.000 0.000 0.232 424 S C 1.703 176.312 174.600 0.015 0.000 1.025 424 S CA 1.540 59.751 58.200 0.018 0.000 0.993 424 S CB -0.427 62.787 63.200 0.024 0.000 0.808 424 S HN 0.614 nan 8.310 nan 0.000 0.478 425 K N 0.766 121.175 120.400 0.015 0.000 2.439 425 K HA 0.194 4.514 4.320 0.000 0.000 0.197 425 K C 1.013 177.618 176.600 0.009 0.000 1.041 425 K CA 0.613 56.907 56.287 0.012 0.000 0.970 425 K CB -0.242 32.265 32.500 0.012 0.000 0.773 425 K HN 0.467 nan 8.250 nan 0.000 0.479 426 L N -0.295 120.933 121.223 0.009 0.000 2.818 426 L HA 0.224 4.564 4.340 0.000 0.000 0.243 426 L C 1.786 178.660 176.870 0.006 0.000 1.185 426 L CA -0.222 54.622 54.840 0.006 0.000 0.988 426 L CB 0.069 42.132 42.059 0.006 0.000 1.292 426 L HN 0.014 nan 8.230 nan 0.000 0.519 427 A N 0.182 123.006 122.820 0.007 0.000 2.032 427 A HA -0.200 4.120 4.320 0.000 0.000 0.221 427 A C 1.585 179.172 177.584 0.004 0.000 1.165 427 A CA 1.734 53.774 52.037 0.006 0.000 0.645 427 A CB -0.202 18.802 19.000 0.006 0.000 0.807 427 A HN 0.358 nan 8.150 nan 0.000 0.453 428 D N -1.229 119.174 120.400 0.004 0.000 2.349 428 D HA 0.153 4.793 4.640 0.000 0.000 0.214 428 D C 0.201 176.503 176.300 0.002 0.000 1.063 428 D CA -0.249 53.753 54.000 0.003 0.000 0.847 428 D CB -0.039 40.762 40.800 0.003 0.000 0.933 428 D HN 0.341 nan 8.370 nan 0.000 0.513 429 L N 1.938 123.163 121.223 0.003 0.000 2.499 429 L HA 0.089 4.429 4.340 0.000 0.000 0.273 429 L C 0.168 177.039 176.870 0.002 0.000 1.195 429 L CA 0.592 55.433 54.840 0.002 0.000 0.882 429 L CB 0.125 42.185 42.059 0.002 0.000 1.133 429 L HN -0.222 nan 8.230 nan 0.000 0.483 430 R N 3.028 123.528 120.500 0.001 0.000 2.888 430 R HA 0.733 5.074 4.340 0.000 0.000 0.264 430 R C -0.192 176.108 176.300 0.001 0.000 1.045 430 R CA -0.326 55.775 56.100 0.001 0.000 0.962 430 R CB 1.467 31.768 30.300 0.001 0.000 1.210 430 R HN 0.809 nan 8.270 nan 0.000 0.479 431 G N -0.463 108.338 108.800 0.001 0.000 3.119 431 G HA2 0.214 4.175 3.960 0.000 0.000 0.206 431 G HA3 0.214 4.175 3.960 0.000 0.000 0.206 431 G C -0.023 174.878 174.900 0.001 0.000 1.313 431 G CA -0.247 44.853 45.100 0.001 0.000 1.010 431 G HN 0.400 nan 8.290 nan 0.000 0.578 432 Q N -0.431 119.369 119.800 0.001 0.000 2.432 432 Q HA 0.132 4.472 4.340 0.000 0.000 0.205 432 Q C 0.011 176.011 176.000 0.001 0.000 0.945 432 Q CA 0.749 56.552 55.803 0.001 0.000 0.924 432 Q CB 0.103 28.841 28.738 0.001 0.000 1.016 432 Q HN 0.605 nan 8.270 nan 0.000 0.503 433 N N -2.980 115.720 118.700 0.001 0.000 3.179 433 N HA 0.320 5.060 4.740 0.000 0.000 0.250 433 N C -0.171 175.340 175.510 0.002 0.000 1.507 433 N CA -0.066 52.985 53.050 0.001 0.000 0.883 433 N CB 0.086 38.573 38.487 0.002 0.000 1.435 433 N HN -0.151 nan 8.380 nan 0.000 0.532 434 A N -0.184 122.637 122.820 0.002 0.000 1.883 434 A HA -0.171 4.149 4.320 0.000 0.000 0.217 434 A C 1.276 178.862 177.584 0.002 0.000 1.186 434 A CA 2.110 54.148 52.037 0.002 0.000 0.624 434 A CB -1.115 17.886 19.000 0.001 0.000 0.822 434 A HN 0.738 nan 8.150 nan 0.000 0.444 435 D N -0.435 119.966 120.400 0.002 0.000 2.123 435 D HA -0.167 4.473 4.640 0.000 0.000 0.196 435 D C 2.163 178.464 176.300 0.003 0.000 0.992 435 D CA 1.487 55.489 54.000 0.003 0.000 0.833 435 D CB -0.420 40.382 40.800 0.003 0.000 0.954 435 D HN 0.626 nan 8.370 nan 0.000 0.455 436 Q N -0.028 119.774 119.800 0.003 0.000 2.167 436 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 436 Q C 1.748 177.749 176.000 0.002 0.000 0.970 436 Q CA 0.680 56.485 55.803 0.002 0.000 0.855 436 Q CB 0.012 28.751 28.738 0.002 0.000 0.911 436 Q HN 0.267 nan 8.270 nan 0.000 0.438 437 N N -0.005 118.696 118.700 0.002 0.000 2.188 437 N HA -0.105 4.635 4.740 0.000 0.000 0.184 437 N C 1.834 177.346 175.510 0.003 0.000 1.018 437 N CA 0.843 53.894 53.050 0.002 0.000 0.858 437 N CB -0.205 38.283 38.487 0.002 0.000 0.989 437 N HN 0.040 nan 8.380 nan 0.000 0.426 438 V N 0.899 120.815 119.914 0.003 0.000 2.343 438 V HA -0.135 3.985 4.120 0.000 0.000 0.247 438 V C 2.433 178.530 176.094 0.004 0.000 1.051 438 V CA 1.970 64.272 62.300 0.003 0.000 1.036 438 V CB -1.207 30.618 31.823 0.003 0.000 0.654 438 V HN 0.326 nan 8.190 nan 0.000 0.451 439 G N -0.009 108.793 108.800 0.004 0.000 2.446 439 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 439 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 439 G C 1.580 176.482 174.900 0.004 0.000 1.168 439 G CA 1.134 46.236 45.100 0.004 0.000 0.771 439 G HN 0.486 nan 8.290 nan 0.000 0.551 440 I N 0.373 120.945 120.570 0.003 0.000 2.163 440 I HA -0.163 4.008 4.170 0.000 0.000 0.243 440 I C 2.724 178.843 176.117 0.004 0.000 1.085 440 I CA 1.101 62.403 61.300 0.003 0.000 1.347 440 I CB -0.101 37.900 38.000 0.002 0.000 1.044 440 I HN 0.007 nan 8.210 nan 0.000 0.408 441 K N 0.516 120.919 120.400 0.004 0.000 2.097 441 K HA -0.086 4.234 4.320 0.000 0.000 0.206 441 K C 2.139 178.742 176.600 0.005 0.000 1.049 441 K CA 1.001 57.291 56.287 0.005 0.000 0.933 441 K CB -0.763 31.739 32.500 0.004 0.000 0.717 441 K HN 0.215 nan 8.250 nan 0.000 0.442 442 V N 1.728 121.645 119.914 0.005 0.000 2.287 442 V HA -0.286 3.835 4.120 0.000 0.000 0.248 442 V C 2.490 178.589 176.094 0.007 0.000 1.053 442 V CA 2.122 64.426 62.300 0.006 0.000 1.027 442 V CB -0.822 31.004 31.823 0.006 0.000 0.646 442 V HN 0.315 nan 8.190 nan 0.000 0.447 443 A N -0.337 122.487 122.820 0.006 0.000 1.877 443 A HA -0.140 4.180 4.320 0.000 0.000 0.216 443 A C 2.185 179.773 177.584 0.007 0.000 1.186 443 A CA 1.776 53.817 52.037 0.006 0.000 0.620 443 A CB -0.556 18.447 19.000 0.004 0.000 0.822 443 A HN 0.505 nan 8.150 nan 0.000 0.443 444 L N -1.342 119.886 121.223 0.007 0.000 2.131 444 L HA -0.165 4.175 4.340 0.000 0.000 0.210 444 L C 2.817 179.692 176.870 0.010 0.000 1.092 444 L CA 1.573 56.418 54.840 0.008 0.000 0.759 444 L CB -0.517 41.547 42.059 0.008 0.000 0.903 444 L HN 0.424 nan 8.230 nan 0.000 0.435 445 R N 0.219 120.724 120.500 0.009 0.000 2.066 445 R HA -0.108 4.232 4.340 0.000 0.000 0.232 445 R C 2.424 178.730 176.300 0.009 0.000 1.131 445 R CA 1.272 57.377 56.100 0.009 0.000 0.955 445 R CB -0.227 30.077 30.300 0.007 0.000 0.851 445 R HN 0.322 nan 8.270 nan 0.000 0.432 446 A N 0.661 123.487 122.820 0.010 0.000 2.024 446 A HA -0.181 4.139 4.320 0.000 0.000 0.220 446 A C 2.043 179.634 177.584 0.012 0.000 1.164 446 A CA 1.431 53.474 52.037 0.011 0.000 0.643 446 A CB -0.434 18.573 19.000 0.011 0.000 0.806 446 A HN 0.329 nan 8.150 nan 0.000 0.451 447 M N -0.798 118.810 119.600 0.013 0.000 2.549 447 M HA -0.114 4.366 4.480 0.000 0.000 0.260 447 M C 1.470 177.780 176.300 0.016 0.000 1.076 447 M CA 1.053 56.362 55.300 0.014 0.000 1.090 447 M CB -0.209 32.400 32.600 0.014 0.000 1.418 447 M HN 0.488 nan 8.290 nan 0.000 0.486 448 E N 0.049 120.258 120.200 0.014 0.000 2.340 448 E HA 0.047 4.397 4.350 0.000 0.000 0.194 448 E C 2.118 178.725 176.600 0.012 0.000 0.996 448 E CA 0.458 56.867 56.400 0.014 0.000 0.869 448 E CB 0.081 29.789 29.700 0.013 0.000 0.835 448 E HN 0.473 nan 8.360 nan 0.000 0.493 449 A N 2.388 125.215 122.820 0.011 0.000 1.927 449 A HA -0.171 4.149 4.320 0.000 0.000 0.220 449 A C -0.341 177.249 177.584 0.010 0.000 1.185 449 A CA 1.510 53.552 52.037 0.009 0.000 0.639 449 A CB -1.446 17.560 19.000 0.010 0.000 0.820 449 A HN 0.138 nan 8.150 nan 0.000 0.451 450 P HA -0.149 nan 4.420 nan 0.000 0.214 450 P C 1.829 179.138 177.300 0.014 0.000 1.163 450 P CA 1.037 64.145 63.100 0.014 0.000 0.883 450 P CB -0.119 31.591 31.700 0.017 0.000 0.788 451 L N -0.716 120.516 121.223 0.016 0.000 2.046 451 L HA -0.182 4.159 4.340 0.000 0.000 0.208 451 L C 2.414 179.288 176.870 0.007 0.000 1.077 451 L CA 1.735 56.586 54.840 0.018 0.000 0.747 451 L CB -0.293 41.778 42.059 0.020 0.000 0.896 451 L HN -0.187 nan 8.230 nan 0.000 0.432 452 R N -0.782 119.719 120.500 0.001 0.000 2.081 452 R HA -0.222 4.118 4.340 0.000 0.000 0.235 452 R C 2.321 178.617 176.300 -0.006 0.000 1.131 452 R CA 1.674 57.768 56.100 -0.009 0.000 0.960 452 R CB -0.331 29.965 30.300 -0.006 0.000 0.856 452 R HN 0.387 nan 8.270 nan 0.000 0.436 453 Q N 0.998 120.799 119.800 0.002 0.000 2.123 453 Q HA -0.038 4.302 4.340 0.000 0.000 0.199 453 Q C 1.796 177.802 176.000 0.009 0.000 0.966 453 Q CA 1.360 57.165 55.803 0.004 0.000 0.845 453 Q CB -0.048 28.693 28.738 0.005 0.000 0.907 453 Q HN 0.339 nan 8.270 nan 0.000 0.439 454 I N -0.776 119.803 120.570 0.015 0.000 2.226 454 I HA -0.256 3.914 4.170 0.000 0.000 0.245 454 I C 1.938 178.080 176.117 0.042 0.000 1.100 454 I CA 0.825 62.141 61.300 0.027 0.000 1.374 454 I CB -0.195 37.826 38.000 0.036 0.000 1.057 454 I HN 0.070 nan 8.210 nan 0.000 0.413 455 V N 0.525 120.457 119.914 0.031 0.000 2.307 455 V HA -0.265 3.855 4.120 0.000 0.000 0.245 455 V C 2.373 178.469 176.094 0.003 0.000 1.045 455 V CA 1.533 63.840 62.300 0.012 0.000 1.024 455 V CB -0.489 31.277 31.823 -0.095 0.000 0.651 455 V HN 0.340 nan 8.190 nan 0.000 0.449 456 L N 0.985 122.205 121.223 -0.005 0.000 2.042 456 L HA -0.182 4.158 4.340 0.000 0.000 0.210 456 L C 2.170 179.043 176.870 0.005 0.000 1.076 456 L CA 2.006 56.843 54.840 -0.004 0.000 0.749 456 L CB -0.910 41.146 42.059 -0.004 0.000 0.893 456 L HN 0.336 nan 8.230 nan 0.000 0.432 457 N N -1.294 117.412 118.700 0.010 0.000 2.381 457 N HA -0.152 4.588 4.740 0.000 0.000 0.182 457 N C 1.789 177.308 175.510 0.015 0.000 1.025 457 N CA 1.462 54.518 53.050 0.010 0.000 0.888 457 N CB -0.686 37.806 38.487 0.008 0.000 0.965 457 N HN 0.438 nan 8.380 nan 0.000 0.438 458 C N -0.679 118.638 119.300 0.029 0.000 2.468 458 C HA 0.177 4.637 4.460 0.000 0.000 0.277 458 C C 1.768 176.776 174.990 0.030 0.000 1.400 458 C CA 0.759 59.801 59.018 0.040 0.000 1.770 458 C CB -1.019 26.776 27.740 0.093 0.000 1.905 458 C HN 0.646 nan 8.230 nan 0.000 0.519 459 G N 0.369 109.181 108.800 0.020 0.000 2.144 459 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 459 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 459 G C -0.208 174.698 174.900 0.010 0.000 0.988 459 G CA 0.069 45.177 45.100 0.013 0.000 0.659 459 G HN 0.463 nan 8.290 nan 0.000 0.522 460 E N 0.232 120.436 120.200 0.006 0.000 2.284 460 E HA 0.474 4.824 4.350 0.000 0.000 0.255 460 E C 0.113 176.690 176.600 -0.038 0.000 1.052 460 E CA -0.696 55.694 56.400 -0.017 0.000 0.904 460 E CB 0.565 30.241 29.700 -0.040 0.000 1.217 460 E HN 0.463 nan 8.360 nan 0.000 0.438 461 E N 1.520 121.688 120.200 -0.053 0.000 2.044 461 E HA 0.132 4.482 4.350 0.000 0.000 0.282 461 E C -1.759 174.800 176.600 -0.069 0.000 1.031 461 E CA -1.620 54.753 56.400 -0.046 0.000 0.824 461 E CB 0.977 30.660 29.700 -0.028 0.000 1.076 461 E HN 0.123 nan 8.360 nan 0.000 0.395 462 P HA -0.245 nan 4.420 nan 0.000 0.214 462 P C 1.114 178.387 177.300 -0.044 0.000 1.169 462 P CA 1.328 64.396 63.100 -0.054 0.000 0.908 462 P CB 0.288 31.970 31.700 -0.030 0.000 0.791 463 S N -1.019 114.664 115.700 -0.027 0.000 2.382 463 S HA -0.112 4.359 4.470 0.000 0.000 0.228 463 S C 1.996 176.588 174.600 -0.014 0.000 1.027 463 S CA 1.202 59.392 58.200 -0.016 0.000 0.991 463 S CB -1.175 62.020 63.200 -0.009 0.000 0.823 463 S HN -0.059 nan 8.310 nan 0.000 0.469 464 V N 1.345 121.247 119.914 -0.020 0.000 2.261 464 V HA -0.133 3.987 4.120 0.000 0.000 0.246 464 V C 2.312 178.407 176.094 0.002 0.000 1.047 464 V CA 1.494 63.788 62.300 -0.009 0.000 1.015 464 V CB -0.714 31.104 31.823 -0.009 0.000 0.642 464 V HN 0.343 nan 8.190 nan 0.000 0.446 465 V N 0.261 120.147 119.914 -0.048 0.000 2.358 465 V HA -0.221 3.899 4.120 0.000 0.000 0.246 465 V C 2.700 178.803 176.094 0.015 0.000 1.047 465 V CA 1.886 64.151 62.300 -0.058 0.000 1.035 465 V CB -1.155 30.433 31.823 -0.393 0.000 0.658 465 V HN 0.548 nan 8.190 nan 0.000 0.452 466 A N 0.497 123.309 122.820 -0.013 0.000 1.883 466 A HA -0.308 4.012 4.320 0.000 0.000 0.217 466 A C 2.078 179.686 177.584 0.040 0.000 1.186 466 A CA 2.452 54.498 52.037 0.015 0.000 0.624 466 A CB -0.894 18.108 19.000 0.002 0.000 0.822 466 A HN 0.605 nan 8.150 nan 0.000 0.444 467 N N -0.673 118.044 118.700 0.028 0.000 2.069 467 N HA -0.130 4.610 4.740 0.000 0.000 0.191 467 N C 1.723 177.258 175.510 0.042 0.000 1.031 467 N CA 2.389 55.455 53.050 0.027 0.000 0.852 467 N CB -0.418 38.076 38.487 0.011 0.000 1.018 467 N HN 0.411 nan 8.380 nan 0.000 0.423 468 T N -0.462 114.122 114.554 0.049 0.000 2.708 468 T HA -0.081 4.269 4.350 0.000 0.000 0.266 468 T C 1.960 176.762 174.700 0.170 0.000 1.037 468 T CA 1.297 63.419 62.100 0.037 0.000 1.146 468 T CB -0.443 68.368 68.868 -0.096 0.000 0.865 468 T HN 0.020 nan 8.240 nan 0.000 0.435 469 V N 1.556 121.600 119.914 0.218 0.000 2.343 469 V HA -0.159 3.961 4.120 0.000 0.000 0.247 469 V C 2.445 178.670 176.094 0.219 0.000 1.051 469 V CA 1.523 63.976 62.300 0.256 0.000 1.036 469 V CB -0.475 31.441 31.823 0.155 0.000 0.654 469 V HN 0.471 nan 8.190 nan 0.000 0.451 470 K N 0.219 120.696 120.400 0.128 0.000 2.209 470 K HA -0.088 4.232 4.320 0.000 0.000 0.204 470 K C 2.209 178.855 176.600 0.078 0.000 1.048 470 K CA 1.238 57.579 56.287 0.090 0.000 0.940 470 K CB -0.520 32.013 32.500 0.054 0.000 0.729 470 K HN 0.574 nan 8.250 nan 0.000 0.451 471 G N 1.266 110.112 108.800 0.076 0.000 2.432 471 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 471 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 471 G C 0.884 175.779 174.900 -0.007 0.000 1.135 471 G CA 0.877 45.991 45.100 0.023 0.000 0.767 471 G HN 0.391 nan 8.290 nan 0.000 0.550 472 G N -0.190 108.634 108.800 0.040 0.000 2.531 472 G HA2 0.494 4.454 3.960 0.000 0.000 0.253 472 G HA3 0.494 4.454 3.960 0.000 0.000 0.253 472 G C -0.562 174.360 174.900 0.037 0.000 1.439 472 G CA 0.388 45.431 45.100 -0.094 0.000 1.056 472 G HN 0.469 nan 8.290 nan 0.000 0.555 473 D N -4.000 116.432 120.400 0.054 0.000 2.713 473 D HA 0.508 5.148 4.640 0.000 0.000 0.306 473 D C 0.567 176.931 176.300 0.106 0.000 1.299 473 D CA 0.548 54.594 54.000 0.078 0.000 0.823 473 D CB 0.522 41.339 40.800 0.027 0.000 1.353 473 D HN 1.759 nan 8.370 nan 0.000 0.447 474 G N 0.533 109.382 108.800 0.081 0.000 2.550 474 G HA2 -0.327 3.633 3.960 0.000 0.000 0.277 474 G HA3 -0.327 3.633 3.960 0.000 0.000 0.277 474 G C 0.203 175.166 174.900 0.104 0.000 1.190 474 G CA 0.362 45.509 45.100 0.079 0.000 0.971 474 G HN 0.781 nan 8.290 nan 0.000 0.559 475 N N 0.027 118.791 118.700 0.107 0.000 2.362 475 N HA 0.241 4.981 4.740 0.000 0.000 0.204 475 N C 0.185 175.782 175.510 0.145 0.000 1.166 475 N CA -0.128 52.983 53.050 0.101 0.000 0.831 475 N CB 0.191 38.721 38.487 0.071 0.000 1.008 475 N HN 0.470 nan 8.380 nan 0.000 0.472 476 Y N 1.563 121.897 120.300 0.057 0.000 2.544 476 Y HA 0.336 4.887 4.550 0.000 0.000 0.330 476 Y C 0.675 176.644 175.900 0.116 0.000 1.136 476 Y CA 0.061 58.212 58.100 0.084 0.000 1.417 476 Y CB 0.142 38.646 38.460 0.074 0.000 1.229 476 Y HN 0.011 nan 8.280 nan 0.000 0.532 477 G N 4.083 112.678 108.800 -0.342 0.000 2.682 477 G HA2 0.286 4.246 3.960 0.000 0.000 0.303 477 G HA3 0.286 4.246 3.960 0.000 0.000 0.303 477 G C -2.470 172.301 174.900 -0.214 0.000 1.341 477 G CA -0.902 44.071 45.100 -0.213 0.000 0.784 477 G HN 0.503 nan 8.290 nan 0.000 0.497 478 Y N 1.528 121.659 120.300 -0.281 0.000 2.328 478 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 478 Y C -0.085 175.649 175.900 -0.276 0.000 0.966 478 Y CA -1.478 56.365 58.100 -0.428 0.000 1.136 478 Y CB 1.455 39.637 38.460 -0.463 0.000 1.170 478 Y HN 0.424 nan 8.280 nan 0.000 0.470 479 N N 4.758 123.045 118.700 -0.689 0.000 2.402 479 N HA 0.160 4.900 4.740 0.000 0.000 0.252 479 N C 0.466 175.511 175.510 -0.775 0.000 1.118 479 N CA 0.596 53.331 53.050 -0.525 0.000 0.945 479 N CB 1.389 39.661 38.487 -0.357 0.000 1.147 479 N HN 0.898 nan 8.380 nan 0.000 0.495 480 A N 3.752 126.276 122.820 -0.494 0.000 2.067 480 A HA 0.004 4.324 4.320 0.000 0.000 0.219 480 A C 1.998 179.440 177.584 -0.237 0.000 1.158 480 A CA 1.484 53.315 52.037 -0.343 0.000 0.661 480 A CB -0.375 18.575 19.000 -0.083 0.000 0.801 480 A HN 0.714 nan 8.150 nan 0.000 0.452 481 A N -0.330 122.366 122.820 -0.208 0.000 1.897 481 A HA -0.033 4.287 4.320 0.000 0.000 0.215 481 A C 2.324 179.821 177.584 -0.145 0.000 1.181 481 A CA 2.230 54.184 52.037 -0.138 0.000 0.620 481 A CB -0.875 18.060 19.000 -0.108 0.000 0.821 481 A HN 0.731 nan 8.150 nan 0.000 0.443 482 T N -3.784 110.651 114.554 -0.199 0.000 3.022 482 T HA 0.198 4.548 4.350 0.000 0.000 0.250 482 T C 0.211 174.791 174.700 -0.200 0.000 1.060 482 T CA 0.642 62.644 62.100 -0.164 0.000 1.013 482 T CB -0.186 68.597 68.868 -0.141 0.000 0.982 482 T HN 0.539 nan 8.240 nan 0.000 0.508 483 E N 1.266 121.243 120.200 -0.371 0.000 2.416 483 E HA -0.124 4.226 4.350 0.000 0.000 0.249 483 E C -0.913 175.507 176.600 -0.300 0.000 1.124 483 E CA 0.507 56.666 56.400 -0.403 0.000 0.732 483 E CB -1.345 28.322 29.700 -0.056 0.000 1.286 483 E HN 0.653 nan 8.360 nan 0.000 0.394 484 E N -0.240 119.689 120.200 -0.452 0.000 2.317 484 E HA 0.416 4.766 4.350 0.000 0.000 0.270 484 E C -0.450 175.984 176.600 -0.276 0.000 0.885 484 E CA -0.750 55.536 56.400 -0.190 0.000 0.760 484 E CB 1.019 30.669 29.700 -0.083 0.000 1.227 484 E HN 0.044 nan 8.360 nan 0.000 0.434 485 Y N 0.064 120.371 120.300 0.012 0.000 2.326 485 Y HA 0.602 5.153 4.550 0.000 0.000 0.324 485 Y C 1.251 177.123 175.900 -0.046 0.000 1.291 485 Y CA 0.658 58.725 58.100 -0.054 0.000 1.348 485 Y CB 1.563 40.029 38.460 0.011 0.000 1.294 485 Y HN 0.679 nan 8.280 nan 0.000 0.525 486 G N 0.567 109.389 108.800 0.037 0.000 2.323 486 G HA2 -0.020 3.940 3.960 0.000 0.000 0.291 486 G HA3 -0.020 3.940 3.960 0.000 0.000 0.291 486 G C -1.888 173.066 174.900 0.090 0.000 1.278 486 G CA -1.170 44.001 45.100 0.119 0.000 0.860 486 G HN 0.518 nan 8.290 nan 0.000 0.504 487 N N 1.164 119.926 118.700 0.104 0.000 2.415 487 N HA 0.137 4.877 4.740 0.000 0.000 0.246 487 N C 1.736 177.265 175.510 0.033 0.000 1.078 487 N CA -0.559 52.546 53.050 0.090 0.000 0.942 487 N CB 0.797 39.336 38.487 0.086 0.000 1.140 487 N HN 0.368 nan 8.380 nan 0.000 0.501 488 M N 3.326 122.937 119.600 0.018 0.000 2.106 488 M HA -0.198 4.282 4.480 0.000 0.000 0.259 488 M C 1.620 177.921 176.300 0.001 0.000 1.068 488 M CA 1.252 56.548 55.300 -0.006 0.000 1.100 488 M CB -0.635 31.962 32.600 -0.004 0.000 1.351 488 M HN 0.547 nan 8.290 nan 0.000 0.404 489 I N 0.315 120.895 120.570 0.016 0.000 2.202 489 I HA -0.241 3.929 4.170 0.000 0.000 0.242 489 I C 1.890 178.014 176.117 0.011 0.000 1.091 489 I CA 1.361 62.669 61.300 0.014 0.000 1.368 489 I CB -1.697 36.316 38.000 0.021 0.000 1.058 489 I HN 0.231 nan 8.210 nan 0.000 0.410 490 D N 0.708 121.118 120.400 0.017 0.000 2.182 490 D HA -0.155 4.485 4.640 0.000 0.000 0.201 490 D C 2.170 178.472 176.300 0.004 0.000 0.986 490 D CA 1.144 55.152 54.000 0.014 0.000 0.847 490 D CB -0.154 40.660 40.800 0.023 0.000 0.942 490 D HN 0.356 nan 8.370 nan 0.000 0.467 491 M N -0.746 118.851 119.600 -0.004 0.000 2.618 491 M HA 0.144 4.624 4.480 0.000 0.000 0.240 491 M C 0.989 177.276 176.300 -0.022 0.000 1.123 491 M CA 0.431 55.720 55.300 -0.019 0.000 1.060 491 M CB 0.496 33.073 32.600 -0.038 0.000 1.535 491 M HN 0.039 nan 8.290 nan 0.000 0.507 492 G N 2.210 111.003 108.800 -0.013 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 -0.043 174.848 174.900 -0.016 0.000 1.024 492 G CA -0.196 44.897 45.100 -0.011 0.000 0.755 492 G HN 0.538 nan 8.290 nan 0.000 0.507 493 I N 1.056 121.615 120.570 -0.019 0.000 2.361 493 I HA 0.441 4.611 4.170 0.000 0.000 0.282 493 I C 0.505 176.616 176.117 -0.010 0.000 1.075 493 I CA -0.473 60.814 61.300 -0.022 0.000 1.205 493 I CB 0.355 38.331 38.000 -0.039 0.000 1.406 493 I HN 0.019 nan 8.210 nan 0.000 0.481 494 L N 4.428 125.649 121.223 -0.004 0.000 2.323 494 L HA 0.700 5.040 4.340 0.000 0.000 0.265 494 L C -0.955 175.920 176.870 0.008 0.000 1.012 494 L CA -0.963 53.879 54.840 0.004 0.000 0.820 494 L CB 1.918 43.981 42.059 0.007 0.000 1.334 494 L HN 0.269 nan 8.230 nan 0.000 0.427 495 D N 0.590 120.997 120.400 0.013 0.000 2.780 495 D HA 0.389 5.029 4.640 0.000 0.000 0.242 495 D C -2.649 173.664 176.300 0.021 0.000 1.135 495 D CA -1.433 52.578 54.000 0.018 0.000 0.859 495 D CB 2.451 43.262 40.800 0.018 0.000 1.530 495 D HN 0.124 nan 8.370 nan 0.000 0.493 496 P HA 0.091 nan 4.420 nan 0.000 0.271 496 P C 0.823 178.138 177.300 0.025 0.000 1.226 496 P CA -0.009 63.107 63.100 0.026 0.000 0.765 496 P CB 0.666 32.387 31.700 0.035 0.000 0.835 497 T N 2.486 117.052 114.554 0.020 0.000 2.760 497 T HA -0.231 4.119 4.350 0.000 0.000 0.269 497 T C 1.607 176.319 174.700 0.021 0.000 1.047 497 T CA 1.339 63.450 62.100 0.018 0.000 1.139 497 T CB -0.266 68.610 68.868 0.013 0.000 0.855 497 T HN 0.496 nan 8.240 nan 0.000 0.471 498 K N 0.716 121.130 120.400 0.024 0.000 2.057 498 K HA -0.086 4.234 4.320 0.000 0.000 0.207 498 K C 2.453 179.080 176.600 0.046 0.000 1.049 498 K CA 1.427 57.731 56.287 0.030 0.000 0.931 498 K CB -0.351 32.164 32.500 0.026 0.000 0.714 498 K HN 0.325 nan 8.250 nan 0.000 0.440 499 V N 0.307 120.251 119.914 0.051 0.000 2.453 499 V HA -0.151 3.969 4.120 0.000 0.000 0.247 499 V C 1.695 177.822 176.094 0.055 0.000 1.048 499 V CA 2.348 64.685 62.300 0.063 0.000 1.049 499 V CB -0.487 31.373 31.823 0.062 0.000 0.672 499 V HN 0.340 nan 8.190 nan 0.000 0.457 500 T N 0.612 115.190 114.554 0.040 0.000 2.708 500 T HA -0.169 4.181 4.350 0.000 0.000 0.266 500 T C 1.958 176.676 174.700 0.030 0.000 1.037 500 T CA 2.090 64.210 62.100 0.033 0.000 1.146 500 T CB -0.389 68.494 68.868 0.025 0.000 0.865 500 T HN 0.604 nan 8.240 nan 0.000 0.435 501 R N 0.956 121.470 120.500 0.024 0.000 2.083 501 R HA -0.105 4.236 4.340 0.000 0.000 0.237 501 R C 2.551 178.853 176.300 0.003 0.000 1.137 501 R CA 1.856 57.960 56.100 0.007 0.000 0.951 501 R CB -0.384 29.916 30.300 -0.000 0.000 0.851 501 R HN 0.257 nan 8.270 nan 0.000 0.434 502 S N 0.610 116.335 115.700 0.042 0.000 2.356 502 S HA -0.127 4.343 4.470 0.000 0.000 0.223 502 S C 2.051 176.752 174.600 0.169 0.000 1.032 502 S CA 1.130 59.392 58.200 0.102 0.000 1.005 502 S CB -0.310 63.015 63.200 0.208 0.000 0.867 502 S HN 0.579 nan 8.310 nan 0.000 0.449 503 A N 1.592 124.490 122.820 0.129 0.000 1.883 503 A HA -0.111 4.209 4.320 0.000 0.000 0.217 503 A C 2.161 179.798 177.584 0.089 0.000 1.186 503 A CA 1.667 53.775 52.037 0.118 0.000 0.624 503 A CB -0.838 18.205 19.000 0.071 0.000 0.822 503 A HN 0.415 nan 8.150 nan 0.000 0.444 504 L N -0.248 121.001 121.223 0.044 0.000 2.017 504 L HA -0.191 4.149 4.340 0.000 0.000 0.208 504 L C 2.502 179.367 176.870 -0.010 0.000 1.073 504 L CA 2.388 57.239 54.840 0.017 0.000 0.745 504 L CB -0.775 41.287 42.059 0.004 0.000 0.894 504 L HN 0.524 nan 8.230 nan 0.000 0.432 505 Q N -1.843 117.918 119.800 -0.065 0.000 2.046 505 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 505 Q C 2.175 178.067 176.000 -0.181 0.000 0.975 505 Q CA 1.991 57.698 55.803 -0.161 0.000 0.836 505 Q CB -0.327 28.245 28.738 -0.277 0.000 0.896 505 Q HN 0.517 nan 8.270 nan 0.000 0.428 506 Y N 0.293 120.596 120.300 0.005 0.000 2.242 506 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 506 Y C 2.390 178.293 175.900 0.004 0.000 1.137 506 Y CA 0.931 59.033 58.100 0.004 0.000 1.181 506 Y CB -0.647 37.815 38.460 0.005 0.000 0.989 506 Y HN 0.134 nan 8.280 nan 0.000 0.527 507 A N 0.127 123.033 122.820 0.143 0.000 1.883 507 A HA -0.183 4.137 4.320 0.000 0.000 0.217 507 A C 2.469 180.085 177.584 0.053 0.000 1.186 507 A CA 2.119 54.207 52.037 0.085 0.000 0.624 507 A CB -1.280 17.756 19.000 0.060 0.000 0.822 507 A HN 0.396 nan 8.150 nan 0.000 0.444 508 A N -0.934 121.903 122.820 0.029 0.000 1.930 508 A HA -0.063 4.257 4.320 0.000 0.000 0.217 508 A C 2.460 180.052 177.584 0.014 0.000 1.175 508 A CA 2.113 54.157 52.037 0.012 0.000 0.627 508 A CB -0.918 18.078 19.000 -0.008 0.000 0.815 508 A HN 0.607 nan 8.150 nan 0.000 0.443 509 S N -0.419 115.290 115.700 0.016 0.000 2.351 509 S HA -0.148 4.322 4.470 0.000 0.000 0.220 509 S C 1.921 176.548 174.600 0.045 0.000 1.035 509 S CA 1.917 60.132 58.200 0.025 0.000 1.031 509 S CB -0.565 62.657 63.200 0.037 0.000 0.928 509 S HN 0.318 nan 8.310 nan 0.000 0.433 510 V N 2.339 122.293 119.914 0.067 0.000 2.358 510 V HA -0.080 4.040 4.120 0.000 0.000 0.246 510 V C 2.917 179.033 176.094 0.037 0.000 1.047 510 V CA 1.680 64.012 62.300 0.054 0.000 1.035 510 V CB -1.472 30.387 31.823 0.060 0.000 0.658 510 V HN 0.628 nan 8.190 nan 0.000 0.452 511 A N 0.780 123.621 122.820 0.034 0.000 1.908 511 A HA -0.114 4.206 4.320 0.000 0.000 0.218 511 A C 2.431 180.027 177.584 0.020 0.000 1.181 511 A CA 1.991 54.042 52.037 0.025 0.000 0.627 511 A CB -1.246 17.768 19.000 0.022 0.000 0.818 511 A HN 0.530 nan 8.150 nan 0.000 0.445 512 G N -0.297 108.514 108.800 0.019 0.000 2.422 512 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 512 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 512 G C 1.541 176.451 174.900 0.016 0.000 1.146 512 G CA 1.035 46.144 45.100 0.014 0.000 0.769 512 G HN 0.444 nan 8.290 nan 0.000 0.547 513 L N -0.339 120.896 121.223 0.020 0.000 2.056 513 L HA 0.006 4.346 4.340 0.000 0.000 0.207 513 L C 3.104 179.985 176.870 0.019 0.000 1.078 513 L CA 0.890 55.742 54.840 0.020 0.000 0.749 513 L CB -0.326 41.747 42.059 0.023 0.000 0.901 513 L HN 0.212 nan 8.230 nan 0.000 0.433 514 M N -0.512 119.099 119.600 0.020 0.000 2.132 514 M HA -0.207 4.273 4.480 0.000 0.000 0.263 514 M C 2.320 178.631 176.300 0.017 0.000 1.065 514 M CA 1.815 57.126 55.300 0.019 0.000 1.122 514 M CB -0.342 32.270 32.600 0.020 0.000 1.365 514 M HN 0.200 nan 8.290 nan 0.000 0.411 515 I N 0.086 120.666 120.570 0.016 0.000 2.423 515 I HA -0.231 3.940 4.170 0.000 0.000 0.254 515 I C 1.734 177.861 176.117 0.015 0.000 1.151 515 I CA 1.472 62.781 61.300 0.015 0.000 1.421 515 I CB -0.410 37.597 38.000 0.013 0.000 1.079 515 I HN 0.402 nan 8.210 nan 0.000 0.431 516 T N -3.557 111.007 114.554 0.016 0.000 3.214 516 T HA 0.164 4.515 4.350 0.000 0.000 0.264 516 T C 0.519 175.231 174.700 0.020 0.000 1.012 516 T CA -0.302 61.809 62.100 0.018 0.000 0.901 516 T CB -0.327 68.550 68.868 0.016 0.000 1.070 516 T HN -0.072 nan 8.240 nan 0.000 0.561 517 T N 2.371 116.937 114.554 0.019 0.000 2.806 517 T HA 0.308 4.658 4.350 0.000 0.000 0.290 517 T C 0.616 175.329 174.700 0.021 0.000 0.966 517 T CA -0.470 61.640 62.100 0.017 0.000 1.060 517 T CB 1.498 70.374 68.868 0.013 0.000 0.927 517 T HN 0.088 nan 8.240 nan 0.000 0.485 518 E N 0.528 120.744 120.200 0.028 0.000 2.465 518 E HA 0.177 4.527 4.350 0.000 0.000 0.209 518 E C 0.114 176.734 176.600 0.033 0.000 0.951 518 E CA 0.125 56.559 56.400 0.057 0.000 0.997 518 E CB 0.708 30.464 29.700 0.094 0.000 1.025 518 E HN 0.591 nan 8.360 nan 0.000 0.500 519 C N 0.479 119.746 119.300 -0.055 0.000 2.985 519 C HA 0.685 5.146 4.460 0.000 0.000 0.314 519 C C -1.427 173.465 174.990 -0.164 0.000 1.215 519 C CA -0.639 58.231 59.018 -0.247 0.000 1.414 519 C CB 0.508 28.041 27.740 -0.344 0.000 1.842 519 C HN 0.116 nan 8.230 nan 0.000 0.477 520 M N 4.894 124.390 119.600 -0.173 0.000 2.395 520 M HA 0.611 5.091 4.480 0.000 0.000 0.307 520 M C -1.107 175.251 176.300 0.096 0.000 1.091 520 M CA -0.586 54.733 55.300 0.032 0.000 0.919 520 M CB 2.123 34.858 32.600 0.226 0.000 1.662 520 M HN 0.403 nan 8.290 nan 0.000 0.440 521 V N 1.214 121.154 119.914 0.042 0.000 2.540 521 V HA 0.813 4.933 4.120 0.000 0.000 0.302 521 V C -0.328 175.716 176.094 -0.083 0.000 1.035 521 V CA -0.401 61.904 62.300 0.009 0.000 0.873 521 V CB 2.053 33.861 31.823 -0.025 0.000 0.992 521 V HN 0.955 nan 8.190 nan 0.000 0.428 522 T N 1.763 116.221 114.554 -0.160 0.000 2.821 522 T HA 0.366 4.716 4.350 0.000 0.000 0.306 522 T C -1.543 173.041 174.700 -0.193 0.000 1.313 522 T CA -0.582 61.356 62.100 -0.271 0.000 1.012 522 T CB 1.845 70.357 68.868 -0.594 0.000 1.298 522 T HN 0.650 nan 8.240 nan 0.000 0.502 523 D N 1.904 122.207 120.400 -0.162 0.000 2.414 523 D HA 0.287 4.927 4.640 0.000 0.000 0.242 523 D C 0.073 176.314 176.300 -0.099 0.000 1.129 523 D CA -0.080 53.859 54.000 -0.101 0.000 0.885 523 D CB 0.423 41.174 40.800 -0.082 0.000 1.198 523 D HN 0.280 nan 8.370 nan 0.000 0.437 524 L N 4.502 125.697 121.223 -0.046 0.000 2.490 524 L HA 0.164 4.504 4.340 0.000 0.000 0.274 524 L C -1.735 175.119 176.870 -0.027 0.000 1.201 524 L CA -1.216 53.613 54.840 -0.018 0.000 0.869 524 L CB 0.158 42.220 42.059 0.005 0.000 1.123 524 L HN 0.309 nan 8.230 nan 0.000 0.484 525 P HA 0.062 nan 4.420 nan 0.000 0.244 525 P C -0.993 176.301 177.300 -0.009 0.000 1.723 525 P CA 0.317 63.406 63.100 -0.018 0.000 1.110 525 P CB -0.064 31.635 31.700 -0.001 0.000 1.972 526 K N 0.000 120.392 120.400 -0.014 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 526 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543