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 1kpo_1_P DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEAALH 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 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 A N 1.307 124.125 122.820 -0.004 0.000 2.540 3 A HA 0.393 4.713 4.320 0.000 0.000 0.268 3 A C 0.450 178.029 177.584 -0.009 0.000 1.061 3 A CA 0.666 52.700 52.037 -0.005 0.000 0.821 3 A CB -0.731 18.263 19.000 -0.010 0.000 0.970 3 A HN 0.549 nan 8.150 nan 0.000 0.524 4 K N 1.823 122.223 120.400 -0.000 0.000 2.098 4 K HA 0.395 4.715 4.320 0.000 0.000 0.244 4 K C -0.539 176.059 176.600 -0.004 0.000 1.014 4 K CA -0.620 55.668 56.287 0.002 0.000 0.917 4 K CB 0.813 33.325 32.500 0.021 0.000 1.072 4 K HN 0.719 nan 8.250 nan 0.000 0.477 5 D N 0.241 120.642 120.400 0.001 0.000 2.362 5 D HA 0.404 5.045 4.640 0.000 0.000 0.247 5 D C -1.493 174.858 176.300 0.085 0.000 1.050 5 D CA -0.679 53.324 54.000 0.005 0.000 0.839 5 D CB 1.447 42.204 40.800 -0.071 0.000 1.283 5 D HN 0.042 nan 8.370 nan 0.000 0.477 6 V N 3.977 123.897 119.914 0.010 0.000 2.577 6 V HA 0.432 4.552 4.120 0.000 0.000 0.303 6 V C -0.237 175.630 176.094 -0.379 0.000 1.042 6 V CA -0.751 61.471 62.300 -0.130 0.000 0.872 6 V CB 1.981 33.682 31.823 -0.203 0.000 0.998 6 V HN 0.446 nan 8.190 nan 0.000 0.423 7 K N 3.613 123.741 120.400 -0.453 0.000 2.318 7 K HA 0.811 5.131 4.320 0.000 0.000 0.249 7 K C -1.681 174.579 176.600 -0.567 0.000 0.942 7 K CA -0.494 55.473 56.287 -0.533 0.000 0.808 7 K CB 2.303 34.617 32.500 -0.310 0.000 1.189 7 K HN 0.443 nan 8.250 nan 0.000 0.428 8 F N -0.169 119.738 119.950 -0.071 0.000 2.620 8 F HA 0.581 5.108 4.527 0.000 0.000 0.320 8 F C 0.923 176.689 175.800 -0.057 0.000 1.069 8 F CA -0.480 57.480 58.000 -0.066 0.000 0.953 8 F CB 1.208 40.187 39.000 -0.036 0.000 1.322 8 F HN 0.774 nan 8.300 nan 0.000 0.479 9 G N 1.343 110.246 108.800 0.171 0.000 2.601 9 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 9 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 9 G C 0.833 175.751 174.900 0.031 0.000 1.289 9 G CA 0.424 45.569 45.100 0.076 0.000 0.920 9 G HN 0.827 nan 8.290 nan 0.000 0.571 10 N N 0.266 118.979 118.700 0.022 0.000 2.100 10 N HA -0.279 4.461 4.740 0.000 0.000 0.199 10 N C 1.734 177.241 175.510 -0.005 0.000 1.017 10 N CA 2.297 55.352 53.050 0.008 0.000 0.890 10 N CB -0.390 38.104 38.487 0.012 0.000 1.080 10 N HN 0.694 nan 8.380 nan 0.000 0.525 11 D N 0.727 121.126 120.400 -0.001 0.000 2.303 11 D HA -0.260 4.380 4.640 0.000 0.000 0.190 11 D C 1.837 178.092 176.300 -0.075 0.000 1.011 11 D CA 1.877 55.868 54.000 -0.016 0.000 0.860 11 D CB -0.774 40.020 40.800 -0.010 0.000 0.961 11 D HN 0.432 nan 8.370 nan 0.000 0.453 12 A N 0.004 122.750 122.820 -0.124 0.000 2.042 12 A HA -0.262 4.058 4.320 0.000 0.000 0.222 12 A C 2.120 179.605 177.584 -0.166 0.000 1.167 12 A CA 1.935 53.829 52.037 -0.239 0.000 0.649 12 A CB -0.380 18.521 19.000 -0.164 0.000 0.809 12 A HN 0.185 nan 8.150 nan 0.000 0.457 13 R N -1.068 119.385 120.500 -0.079 0.000 2.062 13 R HA 0.013 4.353 4.340 0.000 0.000 0.218 13 R C 2.236 178.519 176.300 -0.029 0.000 1.161 13 R CA 1.115 57.186 56.100 -0.048 0.000 0.994 13 R CB -0.789 29.496 30.300 -0.025 0.000 0.888 13 R HN 0.506 nan 8.270 nan 0.000 0.442 14 V N 0.928 120.833 119.914 -0.015 0.000 2.363 14 V HA -0.303 3.817 4.120 0.000 0.000 0.254 14 V C 1.885 177.984 176.094 0.009 0.000 1.074 14 V CA 1.719 64.019 62.300 -0.000 0.000 1.069 14 V CB -0.539 31.289 31.823 0.008 0.000 0.659 14 V HN 0.152 nan 8.190 nan 0.000 0.455 15 K N -0.101 120.304 120.400 0.007 0.000 2.002 15 K HA -0.022 4.298 4.320 0.000 0.000 0.209 15 K C 2.277 178.896 176.600 0.032 0.000 1.048 15 K CA 2.146 58.461 56.287 0.046 0.000 0.930 15 K CB -0.578 31.975 32.500 0.088 0.000 0.714 15 K HN 0.551 nan 8.250 nan 0.000 0.438 16 M N 0.492 120.089 119.600 -0.006 0.000 2.080 16 M HA -0.217 4.263 4.480 0.000 0.000 0.260 16 M C 2.216 178.519 176.300 0.007 0.000 1.068 16 M CA 1.261 56.560 55.300 -0.002 0.000 1.109 16 M CB -0.437 32.148 32.600 -0.024 0.000 1.342 16 M HN 0.072 nan 8.290 nan 0.000 0.405 17 L N 0.756 121.981 121.223 0.003 0.000 1.932 17 L HA -0.220 4.120 4.340 0.000 0.000 0.217 17 L C 2.428 179.304 176.870 0.010 0.000 1.077 17 L CA 2.101 56.944 54.840 0.005 0.000 0.765 17 L CB -1.047 41.014 42.059 0.003 0.000 0.888 17 L HN 0.158 nan 8.230 nan 0.000 0.433 18 R N 0.334 120.842 120.500 0.013 0.000 2.174 18 R HA -0.149 4.191 4.340 0.000 0.000 0.253 18 R C 2.097 178.407 176.300 0.018 0.000 1.165 18 R CA 1.854 57.963 56.100 0.016 0.000 0.984 18 R CB -1.569 28.744 30.300 0.021 0.000 0.873 18 R HN 0.637 nan 8.270 nan 0.000 0.456 19 G N -0.654 108.160 108.800 0.024 0.000 2.408 19 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 19 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 19 G C 1.419 176.329 174.900 0.016 0.000 1.150 19 G CA 1.002 46.117 45.100 0.026 0.000 0.776 19 G HN 0.373 nan 8.290 nan 0.000 0.542 20 V N -1.142 118.779 119.914 0.012 0.000 2.649 20 V HA 0.005 4.125 4.120 0.000 0.000 0.248 20 V C 2.196 178.293 176.094 0.006 0.000 1.054 20 V CA 1.612 63.917 62.300 0.008 0.000 1.073 20 V CB -0.636 31.191 31.823 0.006 0.000 0.699 20 V HN 0.129 nan 8.190 nan 0.000 0.463 21 N N 1.074 119.778 118.700 0.006 0.000 2.247 21 N HA -0.140 4.600 4.740 0.000 0.000 0.189 21 N C 1.641 177.153 175.510 0.003 0.000 1.009 21 N CA 1.722 54.774 53.050 0.004 0.000 0.872 21 N CB -0.461 38.029 38.487 0.005 0.000 0.980 21 N HN 0.529 nan 8.380 nan 0.000 0.436 22 V N 0.706 120.622 119.914 0.004 0.000 2.256 22 V HA -0.137 3.983 4.120 0.000 0.000 0.240 22 V C 2.328 178.422 176.094 0.000 0.000 1.036 22 V CA 0.870 63.171 62.300 0.002 0.000 1.008 22 V CB -0.650 31.175 31.823 0.003 0.000 0.648 22 V HN 0.182 nan 8.190 nan 0.000 0.453 23 L N 0.761 121.984 121.223 0.001 0.000 2.103 23 L HA -0.222 4.118 4.340 0.000 0.000 0.215 23 L C 2.217 179.086 176.870 -0.002 0.000 1.080 23 L CA 2.541 57.380 54.840 -0.001 0.000 0.764 23 L CB -0.995 41.064 42.059 -0.001 0.000 0.890 23 L HN 0.286 nan 8.230 nan 0.000 0.435 24 A N -0.871 121.949 122.820 -0.001 0.000 1.824 24 A HA -0.163 4.157 4.320 0.000 0.000 0.215 24 A C 1.948 179.531 177.584 -0.002 0.000 1.244 24 A CA 1.341 53.377 52.037 -0.001 0.000 0.604 24 A CB -1.149 17.851 19.000 0.000 0.000 0.900 24 A HN 0.477 nan 8.150 nan 0.000 0.455 25 D N 0.256 120.655 120.400 -0.002 0.000 2.276 25 D HA -0.164 4.476 4.640 0.000 0.000 0.200 25 D C 1.561 177.858 176.300 -0.004 0.000 1.004 25 D CA 1.594 55.592 54.000 -0.003 0.000 0.898 25 D CB -0.266 40.532 40.800 -0.002 0.000 0.906 25 D HN 0.436 nan 8.370 nan 0.000 0.457 26 A N -0.454 122.363 122.820 -0.004 0.000 2.337 26 A HA 0.283 4.603 4.320 0.000 0.000 0.227 26 A C 1.669 179.250 177.584 -0.005 0.000 1.259 26 A CA -0.045 51.989 52.037 -0.005 0.000 0.870 26 A CB 0.575 19.572 19.000 -0.005 0.000 0.927 26 A HN 0.130 nan 8.150 nan 0.000 0.497 27 V N -0.781 119.130 119.914 -0.005 0.000 3.245 27 V HA -0.027 4.093 4.120 0.000 0.000 0.246 27 V C 1.626 177.717 176.094 -0.005 0.000 1.487 27 V CA 0.866 63.163 62.300 -0.005 0.000 1.154 27 V CB 0.013 31.833 31.823 -0.005 0.000 0.971 27 V HN 0.664 nan 8.190 nan 0.000 0.443 28 K N 2.326 122.723 120.400 -0.005 0.000 2.687 28 K HA -0.002 4.318 4.320 0.000 0.000 0.197 28 K C 1.157 177.753 176.600 -0.007 0.000 1.018 28 K CA 1.434 57.718 56.287 -0.006 0.000 1.035 28 K CB -0.183 32.313 32.500 -0.006 0.000 0.834 28 K HN 0.526 nan 8.250 nan 0.000 0.496 29 V N -2.999 116.911 119.914 -0.007 0.000 3.048 29 V HA -0.023 4.097 4.120 0.000 0.000 0.241 29 V C 2.036 178.126 176.094 -0.006 0.000 1.129 29 V CA 0.687 62.983 62.300 -0.007 0.000 1.128 29 V CB -0.169 31.651 31.823 -0.006 0.000 0.849 29 V HN 0.435 nan 8.190 nan 0.000 0.475 30 T N -0.529 114.022 114.554 -0.005 0.000 3.400 30 T HA 0.159 4.509 4.350 0.000 0.000 0.254 30 T C 0.400 175.097 174.700 -0.004 0.000 1.153 30 T CA 0.082 62.180 62.100 -0.005 0.000 1.012 30 T CB -0.903 67.962 68.868 -0.005 0.000 0.994 30 T HN 0.269 nan 8.240 nan 0.000 0.555 31 L N 2.258 123.478 121.223 -0.005 0.000 2.313 31 L HA 0.590 4.930 4.340 0.000 0.000 0.282 31 L C 0.975 177.843 176.870 -0.003 0.000 1.092 31 L CA 1.468 56.306 54.840 -0.005 0.000 0.831 31 L CB -0.305 41.750 42.059 -0.007 0.000 1.159 31 L HN 0.651 nan 8.230 nan 0.000 0.442 32 G N 5.059 113.859 108.800 -0.001 0.000 2.527 32 G HA2 -0.211 3.749 3.960 0.000 0.000 0.227 32 G HA3 -0.211 3.749 3.960 0.000 0.000 0.227 32 G C -2.024 172.878 174.900 0.003 0.000 1.291 32 G CA -0.078 45.024 45.100 0.002 0.000 0.904 32 G HN 0.588 nan 8.290 nan 0.000 0.577 33 P HA 0.217 nan 4.420 nan 0.000 0.226 33 P C 0.892 178.194 177.300 0.004 0.000 1.160 33 P CA 0.823 63.925 63.100 0.004 0.000 0.837 33 P CB 0.234 31.937 31.700 0.005 0.000 0.860 34 K N 1.106 121.510 120.400 0.007 0.000 2.596 34 K HA 0.285 4.605 4.320 0.000 0.000 0.211 34 K C 0.964 177.565 176.600 0.001 0.000 1.046 34 K CA -0.155 56.135 56.287 0.006 0.000 1.202 34 K CB -0.370 32.136 32.500 0.011 0.000 0.925 34 K HN 0.107 nan 8.250 nan 0.000 0.486 35 G N 1.322 110.122 108.800 0.000 0.000 2.483 35 G HA2 0.167 4.127 3.960 0.000 0.000 0.248 35 G HA3 0.167 4.127 3.960 0.000 0.000 0.248 35 G C 0.213 175.112 174.900 -0.002 0.000 1.248 35 G CA -0.466 44.633 45.100 -0.002 0.000 0.838 35 G HN 0.072 nan 8.290 nan 0.000 0.566 36 R N 0.858 121.356 120.500 -0.003 0.000 2.541 36 R HA 0.283 4.623 4.340 0.000 0.000 0.254 36 R C -0.292 176.007 176.300 -0.003 0.000 1.130 36 R CA -0.879 55.220 56.100 -0.003 0.000 1.152 36 R CB 0.070 30.368 30.300 -0.003 0.000 1.222 36 R HN 0.575 nan 8.270 nan 0.000 0.579 37 N N -1.040 117.659 118.700 -0.003 0.000 2.443 37 N HA 0.380 5.120 4.740 0.000 0.000 0.295 37 N C -1.123 174.385 175.510 -0.003 0.000 1.076 37 N CA -0.517 52.531 53.050 -0.003 0.000 0.919 37 N CB 1.750 40.236 38.487 -0.002 0.000 1.176 37 N HN 0.093 nan 8.380 nan 0.000 0.487 38 V N 1.893 121.805 119.914 -0.004 0.000 2.487 38 V HA 0.377 4.497 4.120 0.000 0.000 0.298 38 V C -0.516 175.576 176.094 -0.004 0.000 1.028 38 V CA -0.832 61.465 62.300 -0.004 0.000 0.860 38 V CB 1.759 33.579 31.823 -0.005 0.000 0.991 38 V HN 0.377 nan 8.190 nan 0.000 0.427 39 V N 6.243 126.154 119.914 -0.005 0.000 2.383 39 V HA 0.428 4.548 4.120 0.000 0.000 0.275 39 V C -0.064 176.026 176.094 -0.007 0.000 1.036 39 V CA -0.466 61.831 62.300 -0.004 0.000 0.889 39 V CB 1.209 33.030 31.823 -0.004 0.000 0.985 39 V HN 0.624 nan 8.190 nan 0.000 0.459 40 L N 3.638 124.857 121.223 -0.007 0.000 2.321 40 L HA 0.397 4.737 4.340 0.000 0.000 0.272 40 L C 0.180 177.043 176.870 -0.012 0.000 1.050 40 L CA -0.474 54.360 54.840 -0.010 0.000 0.893 40 L CB 0.816 42.869 42.059 -0.010 0.000 1.272 40 L HN 0.631 nan 8.230 nan 0.000 0.435 41 D N 3.185 123.576 120.400 -0.015 0.000 2.571 41 D HA -0.028 4.612 4.640 0.000 0.000 0.231 41 D C -0.024 176.259 176.300 -0.028 0.000 1.133 41 D CA 1.059 55.048 54.000 -0.019 0.000 0.862 41 D CB 0.887 41.674 40.800 -0.023 0.000 1.179 41 D HN 0.335 nan 8.370 nan 0.000 0.474 42 K N 1.014 121.398 120.400 -0.027 0.000 2.238 42 K HA 0.359 4.679 4.320 0.000 0.000 0.239 42 K C 1.016 177.575 176.600 -0.068 0.000 0.987 42 K CA -0.600 55.664 56.287 -0.038 0.000 0.857 42 K CB 1.252 33.746 32.500 -0.009 0.000 1.154 42 K HN 0.550 nan 8.250 nan 0.000 0.439 43 S N 0.870 116.489 115.700 -0.135 0.000 2.309 43 S HA 0.053 4.523 4.470 0.000 0.000 0.206 43 S C 0.463 174.956 174.600 -0.179 0.000 1.028 43 S CA 0.461 58.494 58.200 -0.278 0.000 0.972 43 S CB -0.331 62.534 63.200 -0.558 0.000 0.961 43 S HN 0.364 nan 8.310 nan 0.000 0.449 44 F N 3.115 123.063 119.950 -0.002 0.000 2.404 44 F HA 0.707 5.234 4.527 0.000 0.000 0.358 44 F C 1.245 177.044 175.800 -0.001 0.000 1.120 44 F CA 0.025 58.024 58.000 -0.002 0.000 1.144 44 F CB 0.597 39.596 39.000 -0.002 0.000 1.133 44 F HN 0.816 nan 8.300 nan 0.000 0.495 45 G N 1.358 110.272 108.800 0.190 0.000 2.384 45 G HA2 0.369 4.329 3.960 0.000 0.000 0.204 45 G HA3 0.369 4.329 3.960 0.000 0.000 0.204 45 G C -1.431 173.507 174.900 0.063 0.000 1.237 45 G CA -0.577 44.584 45.100 0.103 0.000 1.060 45 G HN 0.916 nan 8.290 nan 0.000 0.514 46 A N 0.538 123.383 122.820 0.043 0.000 2.303 46 A HA 0.868 5.188 4.320 0.000 0.000 0.317 46 A C -1.618 175.978 177.584 0.020 0.000 1.149 46 A CA -0.730 51.323 52.037 0.028 0.000 0.822 46 A CB 0.173 19.186 19.000 0.022 0.000 1.131 46 A HN 0.674 nan 8.150 nan 0.000 0.493 47 P HA 0.157 nan 4.420 nan 0.000 0.270 47 P C -0.276 177.028 177.300 0.006 0.000 1.221 47 P CA 0.352 63.456 63.100 0.005 0.000 0.788 47 P CB 0.340 32.041 31.700 0.003 0.000 0.904 48 T N 1.733 116.288 114.554 0.002 0.000 2.797 48 T HA 0.550 4.900 4.350 0.000 0.000 0.279 48 T C 0.071 174.772 174.700 0.000 0.000 0.991 48 T CA -0.336 61.765 62.100 0.002 0.000 0.979 48 T CB 0.226 69.095 68.868 0.001 0.000 0.943 48 T HN 0.155 nan 8.240 nan 0.000 0.444 49 I N 2.643 123.214 120.570 0.001 0.000 2.362 49 I HA 0.587 4.757 4.170 0.000 0.000 0.289 49 I C 0.394 176.511 176.117 -0.000 0.000 0.994 49 I CA -0.498 60.802 61.300 0.000 0.000 1.158 49 I CB 1.781 39.782 38.000 0.001 0.000 1.315 49 I HN 0.518 nan 8.210 nan 0.000 0.451 50 T N 4.153 118.706 114.554 -0.002 0.000 2.762 50 T HA 0.416 4.766 4.350 0.000 0.000 0.301 50 T C -0.295 174.403 174.700 -0.003 0.000 1.299 50 T CA -0.554 61.544 62.100 -0.002 0.000 1.005 50 T CB 1.829 70.696 68.868 -0.003 0.000 1.377 50 T HN 0.681 nan 8.240 nan 0.000 0.504 51 K N 0.720 121.118 120.400 -0.004 0.000 2.533 51 K HA 0.204 4.524 4.320 0.000 0.000 0.202 51 K C -0.847 175.750 176.600 -0.005 0.000 1.096 51 K CA -0.245 56.039 56.287 -0.004 0.000 1.056 51 K CB 0.629 33.127 32.500 -0.003 0.000 0.890 51 K HN 0.368 nan 8.250 nan 0.000 0.552 52 D N 0.952 121.349 120.400 -0.006 0.000 2.483 52 D HA 0.083 4.723 4.640 0.000 0.000 0.220 52 D C 1.320 177.614 176.300 -0.009 0.000 1.173 52 D CA -0.076 53.919 54.000 -0.008 0.000 0.964 52 D CB 0.615 41.409 40.800 -0.009 0.000 1.046 52 D HN 0.278 nan 8.370 nan 0.000 0.517 53 G N 2.007 110.802 108.800 -0.009 0.000 2.581 53 G HA2 -0.284 3.676 3.960 0.000 0.000 0.223 53 G HA3 -0.284 3.676 3.960 0.000 0.000 0.223 53 G C 1.450 176.343 174.900 -0.011 0.000 1.094 53 G CA 0.945 46.039 45.100 -0.009 0.000 0.736 53 G HN 0.470 nan 8.290 nan 0.000 0.588 54 V N 0.523 120.429 119.914 -0.014 0.000 2.283 54 V HA -0.133 3.987 4.120 0.000 0.000 0.243 54 V C 2.991 179.076 176.094 -0.014 0.000 1.039 54 V CA 2.142 64.433 62.300 -0.016 0.000 1.016 54 V CB -0.618 31.192 31.823 -0.020 0.000 0.650 54 V HN 0.371 nan 8.190 nan 0.000 0.449 55 S N -0.085 115.608 115.700 -0.012 0.000 2.399 55 S HA -0.151 4.319 4.470 0.000 0.000 0.231 55 S C 1.959 176.552 174.600 -0.011 0.000 1.022 55 S CA 1.332 59.525 58.200 -0.011 0.000 0.983 55 S CB -0.166 63.029 63.200 -0.008 0.000 0.803 55 S HN 0.357 nan 8.310 nan 0.000 0.480 56 V N 1.542 121.450 119.914 -0.010 0.000 2.626 56 V HA -0.128 3.992 4.120 0.000 0.000 0.252 56 V C 2.437 178.525 176.094 -0.010 0.000 1.067 56 V CA 1.432 63.726 62.300 -0.010 0.000 1.081 56 V CB -1.018 30.800 31.823 -0.008 0.000 0.686 56 V HN 0.521 nan 8.190 nan 0.000 0.468 57 A N -0.176 122.637 122.820 -0.011 0.000 1.832 57 A HA -0.188 4.132 4.320 0.000 0.000 0.214 57 A C 2.340 179.916 177.584 -0.013 0.000 1.200 57 A CA 1.578 53.608 52.037 -0.012 0.000 0.610 57 A CB -0.637 18.355 19.000 -0.014 0.000 0.842 57 A HN 0.378 nan 8.150 nan 0.000 0.444 58 R N -0.219 120.272 120.500 -0.014 0.000 2.196 58 R HA -0.186 4.154 4.340 0.000 0.000 0.259 58 R C 0.952 177.243 176.300 -0.015 0.000 1.154 58 R CA 1.714 57.805 56.100 -0.015 0.000 0.976 58 R CB -0.330 29.961 30.300 -0.015 0.000 0.888 58 R HN 0.511 nan 8.270 nan 0.000 0.453 59 E N 0.133 120.325 120.200 -0.014 0.000 2.416 59 E HA 0.052 4.402 4.350 0.000 0.000 0.189 59 E C 0.091 176.682 176.600 -0.015 0.000 1.091 59 E CA 0.212 56.603 56.400 -0.016 0.000 0.889 59 E CB 0.138 29.829 29.700 -0.016 0.000 1.015 59 E HN 0.224 nan 8.360 nan 0.000 0.479 60 I N 1.064 121.627 120.570 -0.013 0.000 2.412 60 I HA 0.312 4.482 4.170 0.000 0.000 0.296 60 I C 0.125 176.236 176.117 -0.010 0.000 0.987 60 I CA -0.371 60.923 61.300 -0.011 0.000 1.180 60 I CB 1.484 39.478 38.000 -0.008 0.000 1.340 60 I HN -0.019 nan 8.210 nan 0.000 0.455 61 E N 6.593 126.787 120.200 -0.009 0.000 2.879 61 E HA 0.274 4.624 4.350 0.000 0.000 0.345 61 E C -1.897 174.698 176.600 -0.008 0.000 0.955 61 E CA -0.420 55.975 56.400 -0.008 0.000 0.801 61 E CB 1.166 30.858 29.700 -0.012 0.000 1.324 61 E HN 0.441 nan 8.360 nan 0.000 0.417 62 L N 2.737 123.958 121.223 -0.004 0.000 2.472 62 L HA 0.414 4.754 4.340 0.000 0.000 0.256 62 L C 1.655 178.517 176.870 -0.013 0.000 1.111 62 L CA -0.470 54.367 54.840 -0.006 0.000 0.800 62 L CB 0.676 42.736 42.059 0.002 0.000 1.286 62 L HN 0.738 nan 8.230 nan 0.000 0.479 63 E N 0.320 120.510 120.200 -0.017 0.000 2.011 63 E HA -0.158 4.192 4.350 0.000 0.000 0.191 63 E C 0.433 177.008 176.600 -0.041 0.000 0.980 63 E CA 0.146 56.529 56.400 -0.029 0.000 0.814 63 E CB 0.115 29.798 29.700 -0.028 0.000 0.775 63 E HN 0.692 nan 8.360 nan 0.000 0.454 64 D N 1.328 121.706 120.400 -0.037 0.000 2.518 64 D HA -0.113 4.527 4.640 0.000 0.000 0.270 64 D C 0.655 176.917 176.300 -0.063 0.000 1.338 64 D CA 0.178 54.142 54.000 -0.059 0.000 0.983 64 D CB 0.538 41.325 40.800 -0.021 0.000 1.126 64 D HN 0.125 nan 8.370 nan 0.000 0.543 65 K N 3.397 123.712 120.400 -0.141 0.000 2.184 65 K HA -0.231 4.089 4.320 0.000 0.000 0.210 65 K C 1.706 178.318 176.600 0.019 0.000 1.048 65 K CA 1.340 57.549 56.287 -0.130 0.000 0.931 65 K CB -0.365 31.973 32.500 -0.270 0.000 0.718 65 K HN 0.463 nan 8.250 nan 0.000 0.465 66 F N 1.398 121.336 119.950 -0.021 0.000 2.074 66 F HA -0.027 4.500 4.527 0.000 0.000 0.290 66 F C 2.478 178.270 175.800 -0.014 0.000 1.118 66 F CA 0.635 58.624 58.000 -0.019 0.000 1.199 66 F CB -1.147 37.839 39.000 -0.024 0.000 1.012 66 F HN 0.092 nan 8.300 nan 0.000 0.472 67 E N 0.241 120.560 120.200 0.199 0.000 2.108 67 E HA -0.355 3.995 4.350 0.000 0.000 0.203 67 E C 1.887 178.530 176.600 0.072 0.000 1.022 67 E CA 1.884 58.343 56.400 0.099 0.000 0.823 67 E CB -0.674 29.063 29.700 0.062 0.000 0.744 67 E HN 0.415 nan 8.360 nan 0.000 0.456 68 N N 0.486 119.224 118.700 0.064 0.000 2.104 68 N HA -0.181 4.559 4.740 0.000 0.000 0.190 68 N C 1.907 177.447 175.510 0.050 0.000 1.024 68 N CA 1.436 54.510 53.050 0.041 0.000 0.853 68 N CB -0.045 38.457 38.487 0.025 0.000 1.008 68 N HN 0.088 nan 8.380 nan 0.000 0.424 69 M N -0.384 119.266 119.600 0.084 0.000 2.082 69 M HA -0.140 4.340 4.480 0.000 0.000 0.258 69 M C 2.185 178.511 176.300 0.044 0.000 1.069 69 M CA 1.911 57.258 55.300 0.077 0.000 1.102 69 M CB -0.828 31.849 32.600 0.127 0.000 1.336 69 M HN 0.418 nan 8.290 nan 0.000 0.404 70 G N -0.232 108.593 108.800 0.041 0.000 2.524 70 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 70 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 70 G C 1.519 176.428 174.900 0.015 0.000 1.239 70 G CA 1.024 46.136 45.100 0.020 0.000 0.798 70 G HN 0.566 nan 8.290 nan 0.000 0.557 71 A N -0.653 122.178 122.820 0.018 0.000 2.148 71 A HA -0.121 4.199 4.320 0.000 0.000 0.222 71 A C 2.268 179.855 177.584 0.006 0.000 1.161 71 A CA 2.020 54.063 52.037 0.010 0.000 0.662 71 A CB -0.254 18.752 19.000 0.011 0.000 0.799 71 A HN 0.388 nan 8.150 nan 0.000 0.466 72 Q N -1.469 118.337 119.800 0.010 0.000 2.402 72 Q HA 0.155 4.495 4.340 0.000 0.000 0.206 72 Q C 1.900 177.899 176.000 -0.002 0.000 0.919 72 Q CA 0.613 56.418 55.803 0.004 0.000 0.923 72 Q CB 0.017 28.761 28.738 0.009 0.000 1.048 72 Q HN 0.831 nan 8.270 nan 0.000 0.515 73 M N -0.752 118.847 119.600 -0.000 0.000 2.142 73 M HA -0.082 4.398 4.480 0.000 0.000 0.256 73 M C 2.220 178.512 176.300 -0.014 0.000 1.098 73 M CA 0.967 56.264 55.300 -0.006 0.000 1.151 73 M CB -0.751 31.848 32.600 -0.001 0.000 1.299 73 M HN 0.039 nan 8.290 nan 0.000 0.431 74 V N 1.081 120.991 119.914 -0.007 0.000 2.370 74 V HA -0.332 3.788 4.120 0.000 0.000 0.252 74 V C 2.192 178.276 176.094 -0.018 0.000 1.068 74 V CA 2.507 64.803 62.300 -0.007 0.000 1.061 74 V CB -0.704 31.119 31.823 0.001 0.000 0.656 74 V HN 0.552 nan 8.190 nan 0.000 0.455 75 K N -0.691 119.699 120.400 -0.017 0.000 2.057 75 K HA -0.212 4.108 4.320 0.000 0.000 0.207 75 K C 2.325 178.902 176.600 -0.038 0.000 1.049 75 K CA 1.788 58.062 56.287 -0.022 0.000 0.931 75 K CB -0.286 32.204 32.500 -0.016 0.000 0.714 75 K HN 0.575 nan 8.250 nan 0.000 0.440 76 E N 0.431 120.607 120.200 -0.040 0.000 2.208 76 E HA -0.115 4.235 4.350 0.000 0.000 0.193 76 E C 1.856 178.396 176.600 -0.099 0.000 0.988 76 E CA 0.582 56.948 56.400 -0.057 0.000 0.828 76 E CB 0.162 29.836 29.700 -0.043 0.000 0.763 76 E HN 0.184 nan 8.360 nan 0.000 0.478 77 V N 0.473 120.325 119.914 -0.104 0.000 2.379 77 V HA -0.090 4.030 4.120 0.000 0.000 0.243 77 V C 2.286 178.237 176.094 -0.238 0.000 1.035 77 V CA 1.591 63.779 62.300 -0.187 0.000 1.035 77 V CB -0.266 31.491 31.823 -0.110 0.000 0.673 77 V HN 0.285 nan 8.190 nan 0.000 0.457 78 A N 0.563 123.317 122.820 -0.110 0.000 1.917 78 A HA -0.271 4.049 4.320 0.000 0.000 0.219 78 A C 2.525 180.053 177.584 -0.093 0.000 1.182 78 A CA 2.739 54.738 52.037 -0.064 0.000 0.633 78 A CB -1.177 17.809 19.000 -0.023 0.000 0.819 78 A HN 0.903 nan 8.150 nan 0.000 0.448 79 S N -0.190 115.450 115.700 -0.100 0.000 2.440 79 S HA -0.233 4.237 4.470 0.000 0.000 0.240 79 S C 1.697 176.224 174.600 -0.121 0.000 1.014 79 S CA 1.730 59.877 58.200 -0.088 0.000 0.980 79 S CB -0.425 62.731 63.200 -0.074 0.000 0.775 79 S HN 0.659 nan 8.310 nan 0.000 0.499 80 K N 1.124 121.377 120.400 -0.245 0.000 2.167 80 K HA 0.208 4.528 4.320 0.000 0.000 0.203 80 K C 2.595 179.127 176.600 -0.113 0.000 1.052 80 K CA 0.872 56.961 56.287 -0.330 0.000 0.956 80 K CB -0.474 31.516 32.500 -0.850 0.000 0.735 80 K HN 0.481 nan 8.250 nan 0.000 0.451 81 A N 1.904 124.717 122.820 -0.012 0.000 1.883 81 A HA -0.266 4.054 4.320 0.000 0.000 0.217 81 A C 1.926 179.570 177.584 0.100 0.000 1.186 81 A CA 2.091 54.255 52.037 0.211 0.000 0.624 81 A CB -0.805 18.310 19.000 0.193 0.000 0.822 81 A HN 0.306 nan 8.150 nan 0.000 0.444 82 N N -0.014 118.703 118.700 0.029 0.000 2.149 82 N HA -0.158 4.582 4.740 0.000 0.000 0.188 82 N C 1.219 176.729 175.510 0.001 0.000 1.019 82 N CA 1.673 54.721 53.050 -0.004 0.000 0.857 82 N CB -0.201 38.266 38.487 -0.033 0.000 0.997 82 N HN 0.430 nan 8.380 nan 0.000 0.426 83 D N -0.534 119.871 120.400 0.009 0.000 2.178 83 D HA -0.102 4.538 4.640 0.000 0.000 0.201 83 D C 1.553 177.890 176.300 0.062 0.000 0.980 83 D CA 1.137 55.148 54.000 0.020 0.000 0.842 83 D CB -0.145 40.653 40.800 -0.004 0.000 0.948 83 D HN 0.431 nan 8.370 nan 0.000 0.472 84 A N 0.939 123.814 122.820 0.093 0.000 1.864 84 A HA 0.316 4.636 4.320 0.000 0.000 0.213 84 A C 2.130 179.773 177.584 0.098 0.000 1.266 84 A CA 1.327 53.428 52.037 0.106 0.000 0.612 84 A CB -0.771 18.316 19.000 0.145 0.000 0.940 84 A HN 0.196 nan 8.150 nan 0.000 0.463 85 A N -1.651 121.225 122.820 0.092 0.000 1.861 85 A HA 0.393 4.713 4.320 0.000 0.000 0.214 85 A C 1.825 179.472 177.584 0.105 0.000 1.322 85 A CA 2.214 54.302 52.037 0.084 0.000 0.601 85 A CB -0.907 18.130 19.000 0.062 0.000 0.966 85 A HN 1.662 nan 8.150 nan 0.000 0.471 86 G N -2.291 106.532 108.800 0.038 0.000 4.362 86 G HA2 0.333 4.293 3.960 0.000 0.000 0.220 86 G HA3 0.333 4.293 3.960 0.000 0.000 0.220 86 G C -0.395 174.460 174.900 -0.074 0.000 0.795 86 G CA 0.755 45.820 45.100 -0.058 0.000 0.920 86 G HN 0.792 nan 8.290 nan 0.000 0.715 87 D N -2.814 117.574 120.400 -0.019 0.000 2.865 87 D HA 0.517 5.157 4.640 0.000 0.000 0.343 87 D C 1.173 177.480 176.300 0.011 0.000 1.372 87 D CA 1.093 55.084 54.000 -0.014 0.000 0.862 87 D CB 0.279 41.075 40.800 -0.008 0.000 1.425 87 D HN 1.183 nan 8.370 nan 0.000 0.501 88 G N -1.035 107.772 108.800 0.012 0.000 2.308 88 G HA2 -0.327 3.633 3.960 0.000 0.000 0.221 88 G HA3 -0.327 3.633 3.960 0.000 0.000 0.221 88 G C 1.378 176.294 174.900 0.026 0.000 1.032 88 G CA 1.145 46.261 45.100 0.025 0.000 0.623 88 G HN 1.255 nan 8.290 nan 0.000 0.506 89 T N -0.692 113.873 114.554 0.018 0.000 2.680 89 T HA -0.220 4.130 4.350 0.000 0.000 0.268 89 T C 2.223 176.927 174.700 0.007 0.000 1.033 89 T CA 3.135 65.240 62.100 0.009 0.000 1.152 89 T CB -1.152 67.711 68.868 -0.008 0.000 0.859 89 T HN 0.643 nan 8.240 nan 0.000 0.452 90 T N 1.479 116.035 114.554 0.003 0.000 2.867 90 T HA -0.061 4.290 4.350 0.000 0.000 0.268 90 T C 2.233 176.937 174.700 0.006 0.000 1.057 90 T CA 1.755 63.856 62.100 0.001 0.000 1.136 90 T CB -0.804 68.062 68.868 -0.002 0.000 0.874 90 T HN 0.642 nan 8.240 nan 0.000 0.466 91 T N 2.157 116.718 114.554 0.011 0.000 2.732 91 T HA 0.077 4.427 4.350 0.000 0.000 0.261 91 T C 2.508 177.220 174.700 0.021 0.000 1.040 91 T CA 0.953 63.061 62.100 0.014 0.000 1.145 91 T CB -0.728 68.150 68.868 0.016 0.000 0.866 91 T HN 0.403 nan 8.240 nan 0.000 0.427 92 A N 1.988 124.828 122.820 0.033 0.000 1.869 92 A HA -0.238 4.082 4.320 0.000 0.000 0.218 92 A C 2.567 180.169 177.584 0.031 0.000 1.203 92 A CA 2.596 54.661 52.037 0.047 0.000 0.638 92 A CB -1.682 17.359 19.000 0.068 0.000 0.831 92 A HN 0.490 nan 8.150 nan 0.000 0.450 93 T N -0.807 113.759 114.554 0.019 0.000 2.653 93 T HA -0.188 4.162 4.350 0.000 0.000 0.268 93 T C 1.829 176.535 174.700 0.009 0.000 1.035 93 T CA 1.810 63.916 62.100 0.011 0.000 1.154 93 T CB -0.693 68.177 68.868 0.003 0.000 0.862 93 T HN 0.408 nan 8.240 nan 0.000 0.441 94 V N 0.523 120.442 119.914 0.008 0.000 2.809 94 V HA 0.029 4.149 4.120 0.000 0.000 0.256 94 V C 2.037 178.135 176.094 0.007 0.000 1.080 94 V CA 1.209 63.512 62.300 0.005 0.000 1.102 94 V CB -0.491 31.333 31.823 0.001 0.000 0.705 94 V HN 0.472 nan 8.190 nan 0.000 0.475 95 L N 0.069 121.299 121.223 0.012 0.000 2.007 95 L HA 0.037 4.377 4.340 0.000 0.000 0.205 95 L C 2.886 179.764 176.870 0.014 0.000 1.073 95 L CA 1.539 56.387 54.840 0.013 0.000 0.744 95 L CB -0.950 41.121 42.059 0.020 0.000 0.898 95 L HN 0.388 nan 8.230 nan 0.000 0.435 96 A N -0.466 122.366 122.820 0.019 0.000 1.869 96 A HA -0.362 3.958 4.320 0.000 0.000 0.218 96 A C 2.222 179.813 177.584 0.012 0.000 1.203 96 A CA 2.315 54.364 52.037 0.019 0.000 0.638 96 A CB -0.955 18.057 19.000 0.021 0.000 0.831 96 A HN 0.525 nan 8.150 nan 0.000 0.450 97 Q N -0.741 119.064 119.800 0.009 0.000 2.082 97 Q HA -0.296 4.044 4.340 0.000 0.000 0.211 97 Q C 2.301 178.304 176.000 0.005 0.000 1.002 97 Q CA 2.452 58.259 55.803 0.006 0.000 0.868 97 Q CB -0.433 28.307 28.738 0.003 0.000 0.931 97 Q HN 0.652 nan 8.270 nan 0.000 0.414 98 A N 0.598 123.421 122.820 0.004 0.000 1.908 98 A HA -0.208 4.112 4.320 0.000 0.000 0.218 98 A C 2.004 179.590 177.584 0.004 0.000 1.181 98 A CA 1.771 53.809 52.037 0.003 0.000 0.627 98 A CB -0.739 18.262 19.000 0.002 0.000 0.818 98 A HN 0.494 nan 8.150 nan 0.000 0.445 99 I N -0.357 120.217 120.570 0.006 0.000 2.133 99 I HA -0.237 3.933 4.170 0.000 0.000 0.238 99 I C 2.335 178.455 176.117 0.005 0.000 1.074 99 I CA 1.419 62.722 61.300 0.006 0.000 1.342 99 I CB -0.543 37.463 38.000 0.009 0.000 1.053 99 I HN 0.271 nan 8.210 nan 0.000 0.404 100 I N 0.875 121.449 120.570 0.006 0.000 2.194 100 I HA -0.312 3.858 4.170 0.000 0.000 0.246 100 I C 2.585 178.704 176.117 0.003 0.000 1.093 100 I CA 1.849 63.151 61.300 0.004 0.000 1.355 100 I CB -0.944 37.059 38.000 0.005 0.000 1.046 100 I HN 0.317 nan 8.210 nan 0.000 0.413 101 T N -0.111 114.445 114.554 0.003 0.000 2.788 101 T HA -0.147 4.203 4.350 0.000 0.000 0.268 101 T C 1.779 176.480 174.700 0.001 0.000 1.044 101 T CA 1.204 63.305 62.100 0.002 0.000 1.139 101 T CB -0.132 68.737 68.868 0.001 0.000 0.867 101 T HN 0.306 nan 8.240 nan 0.000 0.454 102 E N 0.317 120.518 120.200 0.001 0.000 2.276 102 E HA 0.146 4.496 4.350 0.000 0.000 0.193 102 E C 2.424 179.025 176.600 0.001 0.000 0.983 102 E CA 0.440 56.841 56.400 0.001 0.000 0.861 102 E CB -0.451 29.250 29.700 0.001 0.000 0.817 102 E HN 0.526 nan 8.360 nan 0.000 0.485 103 G N 1.778 110.579 108.800 0.002 0.000 2.484 103 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 103 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 103 G C 1.639 176.539 174.900 0.000 0.000 1.219 103 G CA 0.494 45.594 45.100 0.001 0.000 0.791 103 G HN 0.183 nan 8.290 nan 0.000 0.550 104 L N 0.305 121.528 121.223 0.000 0.000 2.187 104 L HA -0.077 4.263 4.340 0.000 0.000 0.213 104 L C 2.740 179.610 176.870 0.000 0.000 1.100 104 L CA 1.311 56.151 54.840 -0.001 0.000 0.765 104 L CB -0.368 41.691 42.059 -0.001 0.000 0.904 104 L HN 0.248 nan 8.230 nan 0.000 0.437 105 K N 0.201 120.602 120.400 0.001 0.000 2.288 105 K HA -0.084 4.236 4.320 0.000 0.000 0.201 105 K C 2.057 178.657 176.600 0.001 0.000 1.048 105 K CA 0.929 57.217 56.287 0.001 0.000 0.956 105 K CB 0.114 32.615 32.500 0.001 0.000 0.746 105 K HN 0.302 nan 8.250 nan 0.000 0.461 106 A N 0.118 122.938 122.820 0.000 0.000 1.862 106 A HA -0.009 4.311 4.320 0.000 0.000 0.211 106 A C 2.086 179.670 177.584 -0.000 0.000 1.220 106 A CA 0.697 52.734 52.037 -0.000 0.000 0.616 106 A CB -0.591 18.409 19.000 -0.000 0.000 0.878 106 A HN 0.063 nan 8.150 nan 0.000 0.453 107 V N 0.534 120.447 119.914 -0.001 0.000 2.233 107 V HA -0.359 3.761 4.120 0.000 0.000 0.252 107 V C 2.959 179.053 176.094 -0.001 0.000 1.063 107 V CA 2.359 64.658 62.300 -0.001 0.000 1.032 107 V CB -1.301 30.520 31.823 -0.002 0.000 0.645 107 V HN 0.602 nan 8.190 nan 0.000 0.446 108 A N -0.676 122.144 122.820 0.000 0.000 2.225 108 A HA 0.110 4.430 4.320 0.000 0.000 0.215 108 A C 2.127 179.712 177.584 0.001 0.000 1.164 108 A CA 1.560 53.598 52.037 0.001 0.000 0.710 108 A CB -0.522 18.479 19.000 0.002 0.000 0.780 108 A HN 0.652 nan 8.150 nan 0.000 0.473 109 A N -2.122 120.699 122.820 0.001 0.000 2.195 109 A HA 0.448 4.768 4.320 0.000 0.000 0.210 109 A C 1.605 179.189 177.584 -0.000 0.000 1.165 109 A CA 1.188 53.225 52.037 0.001 0.000 0.806 109 A CB -0.311 18.689 19.000 0.000 0.000 0.847 109 A HN 1.665 nan 8.150 nan 0.000 0.482 110 G N -1.974 106.826 108.800 -0.001 0.000 2.198 110 G HA2 -0.129 3.831 3.960 0.000 0.000 0.156 110 G HA3 -0.129 3.831 3.960 0.000 0.000 0.156 110 G C 0.060 174.959 174.900 -0.002 0.000 1.012 110 G CA 0.020 45.119 45.100 -0.002 0.000 0.692 110 G HN 0.276 nan 8.290 nan 0.000 0.492 111 M N 0.762 120.361 119.600 -0.002 0.000 2.471 111 M HA 0.382 4.862 4.480 0.000 0.000 0.309 111 M C 0.489 176.787 176.300 -0.004 0.000 1.186 111 M CA -0.817 54.481 55.300 -0.003 0.000 1.008 111 M CB 0.858 33.457 32.600 -0.002 0.000 1.551 111 M HN 0.136 nan 8.290 nan 0.000 0.477 112 N N 1.682 120.380 118.700 -0.004 0.000 2.475 112 N HA 0.122 4.862 4.740 0.000 0.000 0.267 112 N C -2.275 173.232 175.510 -0.005 0.000 1.169 112 N CA -1.254 51.792 53.050 -0.005 0.000 0.947 112 N CB 1.314 39.798 38.487 -0.006 0.000 1.061 112 N HN 0.251 nan 8.380 nan 0.000 0.466 113 P HA -0.053 nan 4.420 nan 0.000 0.213 113 P C 1.760 179.057 177.300 -0.004 0.000 1.170 113 P CA 1.157 64.255 63.100 -0.005 0.000 0.893 113 P CB 0.177 31.873 31.700 -0.006 0.000 0.784 114 M N -0.531 119.066 119.600 -0.006 0.000 2.260 114 M HA -0.167 4.313 4.480 0.000 0.000 0.261 114 M C 1.164 177.462 176.300 -0.003 0.000 1.066 114 M CA 1.677 56.974 55.300 -0.005 0.000 1.082 114 M CB -1.489 31.107 32.600 -0.006 0.000 1.388 114 M HN 0.007 nan 8.290 nan 0.000 0.419 115 D N -0.190 120.208 120.400 -0.003 0.000 2.144 115 D HA 0.032 4.672 4.640 0.000 0.000 0.207 115 D C 2.229 178.528 176.300 -0.002 0.000 0.970 115 D CA 0.693 54.691 54.000 -0.003 0.000 0.853 115 D CB -0.191 40.607 40.800 -0.003 0.000 1.007 115 D HN 0.300 nan 8.370 nan 0.000 0.469 116 L N 1.035 122.257 121.223 -0.002 0.000 2.137 116 L HA -0.217 4.123 4.340 0.000 0.000 0.213 116 L C 2.456 179.326 176.870 0.000 0.000 1.085 116 L CA 1.199 56.039 54.840 -0.001 0.000 0.760 116 L CB -0.353 41.706 42.059 -0.001 0.000 0.893 116 L HN 0.040 nan 8.230 nan 0.000 0.434 117 K N 0.309 120.709 120.400 0.000 0.000 2.103 117 K HA -0.197 4.123 4.320 0.000 0.000 0.204 117 K C 2.303 178.904 176.600 0.001 0.000 1.052 117 K CA 1.070 57.358 56.287 0.002 0.000 0.945 117 K CB 0.071 32.573 32.500 0.002 0.000 0.722 117 K HN 0.117 nan 8.250 nan 0.000 0.443 118 R N -0.165 120.335 120.500 0.000 0.000 2.057 118 R HA -0.053 4.287 4.340 0.000 0.000 0.229 118 R C 2.376 178.676 176.300 -0.001 0.000 1.136 118 R CA 1.627 57.727 56.100 -0.000 0.000 0.952 118 R CB -0.688 29.611 30.300 -0.001 0.000 0.848 118 R HN 0.384 nan 8.270 nan 0.000 0.430 119 G N 1.145 109.945 108.800 -0.001 0.000 2.513 119 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 119 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 119 G C 1.442 176.342 174.900 -0.000 0.000 1.160 119 G CA 1.280 46.380 45.100 -0.001 0.000 0.767 119 G HN 0.297 nan 8.290 nan 0.000 0.571 120 I N 0.622 121.193 120.570 0.001 0.000 2.179 120 I HA -0.125 4.045 4.170 0.000 0.000 0.242 120 I C 2.246 178.363 176.117 0.000 0.000 1.088 120 I CA 1.313 62.614 61.300 0.001 0.000 1.357 120 I CB -0.180 37.822 38.000 0.003 0.000 1.051 120 I HN 0.087 nan 8.210 nan 0.000 0.409 121 D N 0.529 120.929 120.400 -0.000 0.000 2.264 121 D HA -0.182 4.458 4.640 0.000 0.000 0.208 121 D C 2.008 178.305 176.300 -0.004 0.000 0.966 121 D CA 0.988 54.987 54.000 -0.002 0.000 0.864 121 D CB -0.006 40.794 40.800 -0.001 0.000 0.933 121 D HN 0.339 nan 8.370 nan 0.000 0.499 122 K N 0.845 121.243 120.400 -0.003 0.000 2.005 122 K HA -0.027 4.294 4.320 0.000 0.000 0.206 122 K C 2.128 178.726 176.600 -0.004 0.000 1.044 122 K CA 0.958 57.243 56.287 -0.003 0.000 0.942 122 K CB -0.039 32.460 32.500 -0.002 0.000 0.727 122 K HN -0.070 nan 8.250 nan 0.000 0.439 123 A N 0.827 123.646 122.820 -0.002 0.000 2.009 123 A HA -0.179 4.141 4.320 0.000 0.000 0.222 123 A C 2.187 179.769 177.584 -0.004 0.000 1.175 123 A CA 1.980 54.016 52.037 -0.002 0.000 0.651 123 A CB -0.715 18.284 19.000 -0.001 0.000 0.815 123 A HN 0.225 nan 8.150 nan 0.000 0.459 124 V N -0.937 118.973 119.914 -0.006 0.000 2.273 124 V HA -0.168 3.953 4.120 0.000 0.000 0.242 124 V C 2.646 178.732 176.094 -0.013 0.000 1.035 124 V CA 2.263 64.557 62.300 -0.009 0.000 1.013 124 V CB -1.221 30.595 31.823 -0.012 0.000 0.652 124 V HN 0.595 nan 8.190 nan 0.000 0.452 125 T N 0.721 115.267 114.554 -0.013 0.000 2.792 125 T HA -0.269 4.081 4.350 0.000 0.000 0.268 125 T C 1.834 176.527 174.700 -0.011 0.000 1.059 125 T CA 1.735 63.827 62.100 -0.015 0.000 1.136 125 T CB -0.405 68.456 68.868 -0.012 0.000 0.846 125 T HN 0.568 nan 8.240 nan 0.000 0.489 126 A N 1.355 124.170 122.820 -0.008 0.000 1.843 126 A HA 0.434 4.754 4.320 0.000 0.000 0.213 126 A C 2.700 180.281 177.584 -0.005 0.000 1.202 126 A CA 1.265 53.299 52.037 -0.005 0.000 0.607 126 A CB -1.226 17.772 19.000 -0.003 0.000 0.847 126 A HN 0.482 nan 8.150 nan 0.000 0.445 127 A N -0.355 122.462 122.820 -0.005 0.000 2.024 127 A HA -0.021 4.299 4.320 0.000 0.000 0.220 127 A C 2.093 179.673 177.584 -0.007 0.000 1.164 127 A CA 1.808 53.843 52.037 -0.004 0.000 0.643 127 A CB -0.873 18.126 19.000 -0.003 0.000 0.806 127 A HN 0.426 nan 8.150 nan 0.000 0.451 128 V N -0.352 119.555 119.914 -0.012 0.000 2.515 128 V HA -0.233 3.887 4.120 0.000 0.000 0.250 128 V C 2.277 178.363 176.094 -0.012 0.000 1.058 128 V CA 2.218 64.508 62.300 -0.017 0.000 1.064 128 V CB -0.689 31.119 31.823 -0.026 0.000 0.675 128 V HN 0.657 nan 8.190 nan 0.000 0.461 129 E N -0.218 119.977 120.200 -0.009 0.000 2.075 129 E HA -0.148 4.202 4.350 0.000 0.000 0.190 129 E C 2.180 178.779 176.600 -0.002 0.000 0.969 129 E CA 0.614 57.011 56.400 -0.005 0.000 0.815 129 E CB -0.101 29.596 29.700 -0.005 0.000 0.776 129 E HN 0.429 nan 8.360 nan 0.000 0.457 130 E N 0.975 121.175 120.200 -0.000 0.000 2.284 130 E HA -0.203 4.148 4.350 0.000 0.000 0.200 130 E C 1.718 178.321 176.600 0.005 0.000 1.008 130 E CA 0.583 56.985 56.400 0.003 0.000 0.829 130 E CB -0.048 29.655 29.700 0.004 0.000 0.744 130 E HN 0.123 nan 8.360 nan 0.000 0.491 131 L N 0.227 121.451 121.223 0.002 0.000 2.162 131 L HA 0.011 4.351 4.340 0.000 0.000 0.205 131 L C 1.669 178.541 176.870 0.003 0.000 1.086 131 L CA 1.331 56.173 54.840 0.003 0.000 0.778 131 L CB -0.014 42.044 42.059 -0.001 0.000 0.928 131 L HN -0.072 nan 8.230 nan 0.000 0.446 132 K N -0.435 119.965 120.400 0.000 0.000 2.574 132 K HA -0.015 4.305 4.320 0.000 0.000 0.193 132 K C 1.763 178.365 176.600 0.004 0.000 1.035 132 K CA 0.554 56.842 56.287 0.001 0.000 0.982 132 K CB -0.052 32.447 32.500 -0.002 0.000 0.795 132 K HN 0.437 nan 8.250 nan 0.000 0.491 133 A N 1.482 124.306 122.820 0.005 0.000 1.835 133 A HA -0.071 4.249 4.320 0.000 0.000 0.213 133 A C 1.982 179.572 177.584 0.010 0.000 1.210 133 A CA 0.707 52.748 52.037 0.007 0.000 0.605 133 A CB -0.499 18.506 19.000 0.008 0.000 0.860 133 A HN 0.111 nan 8.150 nan 0.000 0.447 134 L N 0.488 121.718 121.223 0.013 0.000 2.081 134 L HA -0.122 4.218 4.340 0.000 0.000 0.212 134 L C 1.542 178.421 176.870 0.015 0.000 1.080 134 L CA 1.186 56.036 54.840 0.016 0.000 0.754 134 L CB -1.270 40.801 42.059 0.020 0.000 0.893 134 L HN 0.428 nan 8.230 nan 0.000 0.433 135 S N 0.421 116.128 115.700 0.011 0.000 3.074 135 S HA -0.006 4.464 4.470 0.000 0.000 0.359 135 S C -0.107 174.499 174.600 0.010 0.000 1.207 135 S CA -0.267 57.939 58.200 0.010 0.000 1.061 135 S CB -0.089 63.115 63.200 0.007 0.000 0.769 135 S HN 0.079 nan 8.310 nan 0.000 0.512 136 V N 9.769 129.690 119.914 0.012 0.000 2.311 136 V HA 0.312 4.432 4.120 0.000 0.000 0.275 136 V C -1.681 174.419 176.094 0.010 0.000 1.022 136 V CA -1.728 60.579 62.300 0.011 0.000 0.830 136 V CB 0.742 32.574 31.823 0.014 0.000 1.012 136 V HN 0.772 nan 8.190 nan 0.000 0.452 137 P HA -0.144 nan 4.420 nan 0.000 0.277 137 P C -0.125 177.179 177.300 0.007 0.000 1.237 137 P CA 0.213 63.317 63.100 0.007 0.000 0.819 137 P CB 0.307 32.011 31.700 0.006 0.000 0.841 138 C N 0.950 120.253 119.300 0.006 0.000 3.079 138 C HA 0.313 4.773 4.460 0.000 0.000 0.246 138 C C 1.181 176.174 174.990 0.004 0.000 1.025 138 C CA 0.032 59.053 59.018 0.005 0.000 1.081 138 C CB -1.341 26.403 27.740 0.007 0.000 1.757 138 C HN 0.556 nan 8.230 nan 0.000 0.646 139 S N 0.629 116.331 115.700 0.003 0.000 2.527 139 S HA 0.088 4.558 4.470 0.000 0.000 0.227 139 S C 0.360 174.961 174.600 0.001 0.000 1.059 139 S CA 0.176 58.377 58.200 0.002 0.000 0.919 139 S CB 0.045 63.246 63.200 0.001 0.000 0.805 139 S HN 0.923 nan 8.310 nan 0.000 0.500 140 D N 2.285 122.686 120.400 0.002 0.000 2.348 140 D HA 0.087 4.727 4.640 0.000 0.000 0.253 140 D C 0.668 176.969 176.300 0.001 0.000 1.161 140 D CA -0.010 53.991 54.000 0.001 0.000 0.876 140 D CB 1.134 41.935 40.800 0.002 0.000 1.160 140 D HN 0.157 nan 8.370 nan 0.000 0.459 141 S N 1.633 117.333 115.700 0.000 0.000 2.559 141 S HA -0.240 4.230 4.470 0.000 0.000 0.250 141 S C 1.340 175.941 174.600 0.001 0.000 0.977 141 S CA 0.697 58.897 58.200 -0.000 0.000 0.958 141 S CB -0.304 62.896 63.200 -0.001 0.000 0.751 141 S HN 0.661 nan 8.310 nan 0.000 0.534 142 K N 1.293 121.694 120.400 0.002 0.000 2.168 142 K HA 0.264 4.584 4.320 0.000 0.000 0.201 142 K C 2.228 178.830 176.600 0.003 0.000 1.049 142 K CA 0.730 57.019 56.287 0.002 0.000 0.974 142 K CB -0.416 32.085 32.500 0.002 0.000 0.792 142 K HN 0.351 nan 8.250 nan 0.000 0.463 143 A N 1.360 124.182 122.820 0.004 0.000 2.014 143 A HA -0.003 4.317 4.320 0.000 0.000 0.218 143 A C 1.979 179.566 177.584 0.005 0.000 1.163 143 A CA 0.742 52.782 52.037 0.005 0.000 0.652 143 A CB -0.429 18.574 19.000 0.006 0.000 0.808 143 A HN 0.317 nan 8.150 nan 0.000 0.449 144 I N -0.286 120.286 120.570 0.004 0.000 2.226 144 I HA -0.295 3.875 4.170 0.000 0.000 0.245 144 I C 2.963 179.083 176.117 0.004 0.000 1.100 144 I CA 1.004 62.306 61.300 0.003 0.000 1.374 144 I CB -0.284 37.717 38.000 0.001 0.000 1.057 144 I HN 0.387 nan 8.210 nan 0.000 0.413 145 A N 0.342 123.164 122.820 0.003 0.000 1.877 145 A HA -0.277 4.043 4.320 0.000 0.000 0.216 145 A C 2.208 179.795 177.584 0.005 0.000 1.186 145 A CA 1.628 53.667 52.037 0.003 0.000 0.620 145 A CB -0.714 18.288 19.000 0.003 0.000 0.822 145 A HN 0.469 nan 8.150 nan 0.000 0.443 146 Q N -0.530 119.273 119.800 0.005 0.000 2.152 146 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 146 Q C 2.131 178.135 176.000 0.008 0.000 0.985 146 Q CA 1.674 57.481 55.803 0.006 0.000 0.863 146 Q CB -0.464 28.278 28.738 0.007 0.000 0.904 146 Q HN 0.514 nan 8.270 nan 0.000 0.422 147 V N 0.323 120.242 119.914 0.009 0.000 2.229 147 V HA -0.185 3.935 4.120 0.000 0.000 0.243 147 V C 2.293 178.394 176.094 0.012 0.000 1.042 147 V CA 2.067 64.374 62.300 0.011 0.000 1.000 147 V CB -1.266 30.564 31.823 0.012 0.000 0.637 147 V HN 0.550 nan 8.190 nan 0.000 0.446 148 G N -0.685 108.122 108.800 0.011 0.000 2.503 148 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 148 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 148 G C 1.650 176.557 174.900 0.011 0.000 1.131 148 G CA 1.773 46.881 45.100 0.012 0.000 0.756 148 G HN 0.483 nan 8.290 nan 0.000 0.572 149 T N 0.990 115.549 114.554 0.009 0.000 2.867 149 T HA 0.012 4.362 4.350 0.000 0.000 0.268 149 T C 2.299 177.004 174.700 0.007 0.000 1.057 149 T CA 0.853 62.958 62.100 0.007 0.000 1.136 149 T CB -0.092 68.780 68.868 0.005 0.000 0.874 149 T HN 0.326 nan 8.240 nan 0.000 0.466 150 I N 0.650 121.226 120.570 0.008 0.000 2.876 150 I HA -0.000 4.170 4.170 0.000 0.000 0.264 150 I C 2.151 178.274 176.117 0.010 0.000 1.204 150 I CA 0.541 61.846 61.300 0.008 0.000 1.485 150 I CB -0.093 37.912 38.000 0.008 0.000 1.103 150 I HN 0.109 nan 8.210 nan 0.000 0.446 151 S N 0.865 116.572 115.700 0.013 0.000 2.527 151 S HA 0.135 4.605 4.470 0.000 0.000 0.222 151 S C 1.680 176.289 174.600 0.015 0.000 0.985 151 S CA 0.755 58.964 58.200 0.016 0.000 0.921 151 S CB 0.118 63.333 63.200 0.024 0.000 0.772 151 S HN 0.481 nan 8.310 nan 0.000 0.529 152 A N 1.341 124.168 122.820 0.012 0.000 2.500 152 A HA 0.442 4.762 4.320 0.000 0.000 0.267 152 A C 0.571 178.160 177.584 0.007 0.000 1.290 152 A CA -0.365 51.678 52.037 0.010 0.000 0.928 152 A CB -0.416 18.590 19.000 0.010 0.000 1.066 152 A HN 0.368 nan 8.150 nan 0.000 0.516 153 N N -0.248 118.455 118.700 0.006 0.000 2.746 153 N HA -0.209 4.531 4.740 0.000 0.000 0.250 153 N C 0.202 175.713 175.510 0.003 0.000 1.055 153 N CA 1.048 54.100 53.050 0.004 0.000 0.699 153 N CB -1.862 36.626 38.487 0.003 0.000 0.919 153 N HN 0.519 nan 8.380 nan 0.000 0.548 154 S N -1.569 114.133 115.700 0.003 0.000 3.490 154 S HA -0.230 4.240 4.470 0.000 0.000 0.301 154 S C -0.374 174.227 174.600 0.002 0.000 1.233 154 S CA 0.821 59.022 58.200 0.002 0.000 0.914 154 S CB -1.043 62.157 63.200 0.000 0.000 1.047 154 S HN 0.764 nan 8.310 nan 0.000 0.602 155 D N 1.344 121.746 120.400 0.003 0.000 2.441 155 D HA 0.226 4.866 4.640 0.000 0.000 0.221 155 D C 1.127 177.429 176.300 0.004 0.000 1.156 155 D CA -0.283 53.719 54.000 0.003 0.000 0.896 155 D CB 0.506 41.309 40.800 0.004 0.000 1.028 155 D HN 0.472 nan 8.370 nan 0.000 0.509 156 E N 1.334 121.535 120.200 0.003 0.000 2.130 156 E HA -0.179 4.171 4.350 0.000 0.000 0.196 156 E C 1.517 178.119 176.600 0.003 0.000 0.998 156 E CA 1.282 57.684 56.400 0.003 0.000 0.806 156 E CB 0.153 29.855 29.700 0.002 0.000 0.738 156 E HN 0.497 nan 8.360 nan 0.000 0.459 157 T N 1.039 115.595 114.554 0.002 0.000 2.699 157 T HA -0.181 4.169 4.350 0.000 0.000 0.268 157 T C 2.104 176.805 174.700 0.003 0.000 1.036 157 T CA 1.476 63.578 62.100 0.002 0.000 1.147 157 T CB -0.325 68.545 68.868 0.002 0.000 0.862 157 T HN 0.001 nan 8.240 nan 0.000 0.446 158 V N 1.495 121.411 119.914 0.004 0.000 2.216 158 V HA -0.101 4.019 4.120 0.000 0.000 0.243 158 V C 2.931 179.028 176.094 0.004 0.000 1.044 158 V CA 2.006 64.308 62.300 0.005 0.000 0.995 158 V CB -1.639 30.188 31.823 0.007 0.000 0.633 158 V HN 0.577 nan 8.190 nan 0.000 0.446 159 G N 0.013 108.816 108.800 0.005 0.000 2.663 159 G HA2 -0.449 3.511 3.960 0.000 0.000 0.222 159 G HA3 -0.449 3.511 3.960 0.000 0.000 0.222 159 G C 1.632 176.533 174.900 0.002 0.000 1.146 159 G CA 1.805 46.908 45.100 0.004 0.000 0.764 159 G HN 0.543 nan 8.290 nan 0.000 0.608 160 K N 0.061 120.462 120.400 0.002 0.000 1.985 160 K HA 0.020 4.340 4.320 0.000 0.000 0.210 160 K C 2.635 179.235 176.600 -0.001 0.000 1.047 160 K CA 1.185 57.472 56.287 0.000 0.000 0.932 160 K CB -0.384 32.116 32.500 0.000 0.000 0.716 160 K HN 0.348 nan 8.250 nan 0.000 0.439 161 L N 1.150 122.372 121.223 -0.001 0.000 2.034 161 L HA -0.296 4.044 4.340 0.000 0.000 0.217 161 L C 2.504 179.372 176.870 -0.004 0.000 1.077 161 L CA 1.662 56.501 54.840 -0.002 0.000 0.769 161 L CB -0.431 41.628 42.059 -0.001 0.000 0.890 161 L HN 0.334 nan 8.230 nan 0.000 0.435 162 I N -0.766 119.802 120.570 -0.003 0.000 2.076 162 I HA -0.341 3.829 4.170 0.000 0.000 0.237 162 I C 2.813 178.926 176.117 -0.006 0.000 1.059 162 I CA 1.324 62.621 61.300 -0.006 0.000 1.317 162 I CB -0.679 37.319 38.000 -0.003 0.000 1.037 162 I HN 0.260 nan 8.210 nan 0.000 0.398 163 A N 0.582 123.400 122.820 -0.004 0.000 1.915 163 A HA -0.300 4.020 4.320 0.000 0.000 0.220 163 A C 2.183 179.764 177.584 -0.005 0.000 1.198 163 A CA 2.285 54.319 52.037 -0.004 0.000 0.647 163 A CB -0.882 18.117 19.000 -0.002 0.000 0.825 163 A HN 0.549 nan 8.150 nan 0.000 0.456 164 E N -0.633 119.565 120.200 -0.005 0.000 2.153 164 E HA -0.099 4.251 4.350 0.000 0.000 0.194 164 E C 2.306 178.902 176.600 -0.007 0.000 0.988 164 E CA 0.842 57.239 56.400 -0.005 0.000 0.811 164 E CB -0.270 29.428 29.700 -0.004 0.000 0.746 164 E HN 0.675 nan 8.360 nan 0.000 0.466 165 A N 1.284 124.099 122.820 -0.008 0.000 1.854 165 A HA -0.137 4.183 4.320 0.000 0.000 0.214 165 A C 2.178 179.755 177.584 -0.013 0.000 1.192 165 A CA 1.098 53.129 52.037 -0.011 0.000 0.611 165 A CB -0.408 18.584 19.000 -0.014 0.000 0.832 165 A HN 0.101 nan 8.150 nan 0.000 0.442 166 M N -0.788 118.805 119.600 -0.013 0.000 2.202 166 M HA -0.167 4.313 4.480 0.000 0.000 0.262 166 M C 1.371 177.665 176.300 -0.010 0.000 1.063 166 M CA 1.753 57.045 55.300 -0.013 0.000 1.097 166 M CB -0.602 31.991 32.600 -0.012 0.000 1.382 166 M HN 0.364 nan 8.290 nan 0.000 0.413 167 D N 0.288 120.683 120.400 -0.008 0.000 2.378 167 D HA -0.061 4.579 4.640 0.000 0.000 0.227 167 D C 1.788 178.084 176.300 -0.007 0.000 1.012 167 D CA 0.750 54.746 54.000 -0.007 0.000 0.905 167 D CB 0.302 41.099 40.800 -0.005 0.000 0.895 167 D HN 0.042 nan 8.370 nan 0.000 0.532 168 K N -0.679 119.716 120.400 -0.008 0.000 2.399 168 K HA 0.115 4.435 4.320 0.000 0.000 0.196 168 K C 0.878 177.473 176.600 -0.009 0.000 1.103 168 K CA 0.444 56.726 56.287 -0.008 0.000 0.986 168 K CB 1.528 34.023 32.500 -0.008 0.000 0.952 168 K HN 0.152 nan 8.250 nan 0.000 0.541 169 V N -3.061 116.847 119.914 -0.011 0.000 3.261 169 V HA 0.437 4.557 4.120 0.000 0.000 0.330 169 V C 0.256 176.343 176.094 -0.011 0.000 1.461 169 V CA -0.195 62.098 62.300 -0.011 0.000 1.127 169 V CB 0.102 31.917 31.823 -0.014 0.000 1.044 169 V HN 0.214 nan 8.190 nan 0.000 0.499 170 G N 2.532 111.326 108.800 -0.010 0.000 2.778 170 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 170 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 170 G C 0.243 175.135 174.900 -0.012 0.000 1.309 170 G CA -0.018 45.076 45.100 -0.010 0.000 0.904 170 G HN 0.777 nan 8.290 nan 0.000 0.593 171 K N 0.371 120.765 120.400 -0.011 0.000 2.633 171 K HA -0.025 4.295 4.320 0.000 0.000 0.193 171 K C 0.621 177.212 176.600 -0.015 0.000 1.033 171 K CA 1.374 57.653 56.287 -0.012 0.000 0.980 171 K CB 0.379 32.873 32.500 -0.009 0.000 0.800 171 K HN 0.521 nan 8.250 nan 0.000 0.493 172 E N 1.068 121.260 120.200 -0.014 0.000 2.624 172 E HA 0.122 4.472 4.350 0.000 0.000 0.210 172 E C 0.441 177.031 176.600 -0.017 0.000 0.997 172 E CA -0.097 56.295 56.400 -0.014 0.000 0.999 172 E CB 1.171 30.866 29.700 -0.009 0.000 1.040 172 E HN 0.414 nan 8.360 nan 0.000 0.469 173 G N 0.433 109.221 108.800 -0.020 0.000 2.568 173 G HA2 0.432 4.392 3.960 0.000 0.000 0.293 173 G HA3 0.432 4.392 3.960 0.000 0.000 0.293 173 G C -0.059 174.822 174.900 -0.031 0.000 1.347 173 G CA -0.423 44.664 45.100 -0.021 0.000 1.039 173 G HN -0.036 nan 8.290 nan 0.000 0.523 174 V N 0.032 119.928 119.914 -0.030 0.000 2.481 174 V HA 0.577 4.697 4.120 0.000 0.000 0.286 174 V C -0.123 175.946 176.094 -0.042 0.000 1.042 174 V CA -0.373 61.902 62.300 -0.040 0.000 0.928 174 V CB 0.941 32.742 31.823 -0.037 0.000 0.986 174 V HN 0.484 nan 8.190 nan 0.000 0.462 175 I N 3.091 123.629 120.570 -0.053 0.000 2.571 175 I HA 0.525 4.695 4.170 0.000 0.000 0.289 175 I C -0.392 175.694 176.117 -0.052 0.000 1.115 175 I CA -0.155 61.116 61.300 -0.049 0.000 1.045 175 I CB 2.491 40.461 38.000 -0.051 0.000 1.238 175 I HN 0.614 nan 8.210 nan 0.000 0.424 176 T N 4.562 119.093 114.554 -0.038 0.000 2.907 176 T HA 0.588 4.938 4.350 0.000 0.000 0.292 176 T C -0.495 174.193 174.700 -0.020 0.000 1.043 176 T CA -0.717 61.364 62.100 -0.032 0.000 1.003 176 T CB 2.475 71.325 68.868 -0.030 0.000 1.084 176 T HN 0.380 nan 8.240 nan 0.000 0.483 177 V N 0.159 120.065 119.914 -0.012 0.000 2.378 177 V HA 0.636 4.756 4.120 0.000 0.000 0.288 177 V C -0.160 175.933 176.094 -0.002 0.000 1.016 177 V CA -0.812 61.485 62.300 -0.004 0.000 0.840 177 V CB 0.949 32.774 31.823 0.004 0.000 0.994 177 V HN 0.862 nan 8.190 nan 0.000 0.431 178 E N 2.574 122.772 120.200 -0.004 0.000 2.961 178 E HA 0.425 4.775 4.350 0.000 0.000 0.254 178 E C -0.927 175.673 176.600 -0.000 0.000 1.192 178 E CA -0.936 55.462 56.400 -0.003 0.000 1.069 178 E CB 0.831 30.528 29.700 -0.006 0.000 1.338 178 E HN 0.760 nan 8.360 nan 0.000 0.596 179 D N -0.136 120.264 120.400 -0.000 0.000 2.277 179 D HA 0.283 4.923 4.640 0.000 0.000 0.250 179 D C -0.143 176.157 176.300 -0.000 0.000 1.032 179 D CA -0.222 53.778 54.000 0.001 0.000 0.947 179 D CB 1.483 42.284 40.800 0.002 0.000 1.159 179 D HN 0.440 nan 8.370 nan 0.000 0.460 180 G N -0.935 107.865 108.800 0.001 0.000 2.539 180 G HA2 0.289 4.249 3.960 0.000 0.000 0.258 180 G HA3 0.289 4.249 3.960 0.000 0.000 0.258 180 G C 0.833 175.732 174.900 -0.001 0.000 1.202 180 G CA -0.308 44.792 45.100 -0.000 0.000 0.851 180 G HN 0.448 nan 8.290 nan 0.000 0.556 181 T N -2.764 111.790 114.554 -0.001 0.000 3.069 181 T HA 0.469 4.820 4.350 0.000 0.000 0.252 181 T C 0.975 175.674 174.700 -0.001 0.000 1.053 181 T CA 0.522 62.621 62.100 -0.002 0.000 0.964 181 T CB 0.349 69.216 68.868 -0.003 0.000 1.005 181 T HN 2.005 nan 8.240 nan 0.000 0.532 182 G N 1.999 110.798 108.800 -0.000 0.000 2.314 182 G HA2 0.307 4.267 3.960 0.000 0.000 0.286 182 G HA3 0.307 4.267 3.960 0.000 0.000 0.286 182 G C -0.576 174.324 174.900 -0.000 0.000 1.270 182 G CA -0.616 44.484 45.100 -0.000 0.000 1.277 182 G HN 0.624 nan 8.290 nan 0.000 0.635 183 L N -0.004 121.219 121.223 0.000 0.000 0.611 183 L HA -0.183 4.157 4.340 0.000 0.000 0.356 183 L C 0.462 177.332 176.870 -0.000 0.000 1.007 183 L CA 2.314 57.154 54.840 0.000 0.000 1.222 183 L CB -0.307 41.752 42.059 0.000 0.000 0.016 183 L HN 1.786 nan 8.230 nan 0.000 0.101 184 Q N 1.585 121.385 119.800 -0.000 0.000 2.667 184 Q HA -0.122 4.218 4.340 0.000 0.000 0.210 184 Q C -0.603 175.397 176.000 -0.001 0.000 1.417 184 Q CA 1.015 56.818 55.803 -0.000 0.000 0.607 184 Q CB -0.576 28.161 28.738 -0.001 0.000 0.739 184 Q HN 0.601 nan 8.270 nan 0.000 0.315 185 D N 3.308 123.707 120.400 -0.001 0.000 2.488 185 D HA 0.034 4.674 4.640 0.000 0.000 0.238 185 D C 0.311 176.610 176.300 -0.002 0.000 1.138 185 D CA 0.780 54.779 54.000 -0.001 0.000 0.873 185 D CB 0.717 41.517 40.800 -0.001 0.000 1.183 185 D HN 0.309 nan 8.370 nan 0.000 0.458 186 E N 0.262 120.461 120.200 -0.003 0.000 2.244 186 E HA 0.600 4.950 4.350 0.000 0.000 0.266 186 E C -0.921 175.676 176.600 -0.005 0.000 0.914 186 E CA -0.992 55.406 56.400 -0.004 0.000 0.794 186 E CB 2.285 31.983 29.700 -0.004 0.000 1.210 186 E HN 0.124 nan 8.360 nan 0.000 0.414 187 L N 2.756 123.975 121.223 -0.005 0.000 2.543 187 L HA 0.416 4.756 4.340 0.000 0.000 0.265 187 L C -2.216 174.650 176.870 -0.007 0.000 0.945 187 L CA -0.270 54.566 54.840 -0.006 0.000 0.869 187 L CB 1.789 43.845 42.059 -0.006 0.000 1.294 187 L HN 0.597 nan 8.230 nan 0.000 0.405 188 D N 3.552 123.948 120.400 -0.008 0.000 2.623 188 D HA 0.422 5.062 4.640 0.000 0.000 0.241 188 D C -1.312 174.982 176.300 -0.009 0.000 1.241 188 D CA -0.417 53.579 54.000 -0.008 0.000 0.788 188 D CB 2.071 42.867 40.800 -0.007 0.000 1.413 188 D HN 0.306 nan 8.370 nan 0.000 0.429 189 V N 0.293 120.202 119.914 -0.008 0.000 2.427 189 V HA 0.579 4.699 4.120 0.000 0.000 0.286 189 V C 0.385 176.474 176.094 -0.008 0.000 1.034 189 V CA -0.627 61.668 62.300 -0.009 0.000 0.893 189 V CB 1.271 33.089 31.823 -0.008 0.000 0.982 189 V HN 0.599 nan 8.190 nan 0.000 0.452 190 V N 1.286 121.194 119.914 -0.009 0.000 2.962 190 V HA 0.646 4.766 4.120 0.000 0.000 0.313 190 V C -0.334 175.756 176.094 -0.007 0.000 1.099 190 V CA -1.024 61.271 62.300 -0.008 0.000 0.971 190 V CB 2.162 33.979 31.823 -0.010 0.000 1.028 190 V HN 0.711 nan 8.190 nan 0.000 0.430 191 E N 2.484 122.682 120.200 -0.004 0.000 2.341 191 E HA 0.467 4.817 4.350 0.000 0.000 0.256 191 E C 0.356 176.956 176.600 0.001 0.000 1.125 191 E CA 0.837 57.237 56.400 -0.000 0.000 0.939 191 E CB 0.775 30.476 29.700 0.001 0.000 0.991 191 E HN 1.100 nan 8.360 nan 0.000 0.458 192 G N 1.683 110.485 108.800 0.003 0.000 2.911 192 G HA2 0.748 4.708 3.960 0.000 0.000 0.299 192 G HA3 0.748 4.708 3.960 0.000 0.000 0.299 192 G C -0.930 173.980 174.900 0.016 0.000 1.283 192 G CA -0.554 44.549 45.100 0.005 0.000 0.805 192 G HN 0.416 nan 8.290 nan 0.000 0.548 193 M N -0.887 118.723 119.600 0.017 0.000 2.895 193 M HA 0.529 5.009 4.480 0.000 0.000 0.271 193 M C -2.453 173.850 176.300 0.005 0.000 1.174 193 M CA -0.626 54.699 55.300 0.041 0.000 0.816 193 M CB 2.384 35.045 32.600 0.101 0.000 1.647 193 M HN 0.638 nan 8.290 nan 0.000 0.506 194 Q N 2.705 122.517 119.800 0.021 0.000 2.280 194 Q HA 0.543 4.883 4.340 0.000 0.000 0.259 194 Q C -2.256 173.745 176.000 0.002 0.000 0.964 194 Q CA -0.522 55.221 55.803 -0.100 0.000 0.844 194 Q CB 1.861 30.540 28.738 -0.099 0.000 1.334 194 Q HN 0.585 nan 8.270 nan 0.000 0.423 195 F N -0.030 119.912 119.950 -0.013 0.000 2.598 195 F HA 0.549 5.076 4.527 0.000 0.000 0.327 195 F C 0.107 175.901 175.800 -0.011 0.000 1.057 195 F CA -1.142 56.853 58.000 -0.009 0.000 0.957 195 F CB 0.967 39.965 39.000 -0.004 0.000 1.278 195 F HN 0.286 nan 8.300 nan 0.000 0.484 196 D N 2.383 122.912 120.400 0.215 0.000 2.982 196 D HA 0.094 4.734 4.640 0.000 0.000 0.238 196 D C -0.175 176.205 176.300 0.133 0.000 1.168 196 D CA 0.343 54.409 54.000 0.110 0.000 0.947 196 D CB -0.054 40.799 40.800 0.087 0.000 1.147 196 D HN 0.239 nan 8.370 nan 0.000 0.450 197 R N -0.032 120.569 120.500 0.168 0.000 2.686 197 R HA 0.594 4.934 4.340 0.000 0.000 0.286 197 R C 0.367 176.673 176.300 0.010 0.000 0.969 197 R CA -0.719 55.474 56.100 0.156 0.000 0.898 197 R CB 2.176 32.692 30.300 0.359 0.000 1.183 197 R HN 0.099 nan 8.270 nan 0.000 0.456 198 G N 0.893 109.667 108.800 -0.043 0.000 2.667 198 G HA2 0.453 4.413 3.960 0.000 0.000 0.310 198 G HA3 0.453 4.413 3.960 0.000 0.000 0.310 198 G C -0.743 174.113 174.900 -0.074 0.000 1.259 198 G CA -0.565 44.423 45.100 -0.187 0.000 1.019 198 G HN 0.433 nan 8.290 nan 0.000 0.496 199 Y N -0.851 119.470 120.300 0.035 0.000 2.652 199 Y HA 0.265 4.815 4.550 0.000 0.000 0.344 199 Y C 1.340 177.304 175.900 0.107 0.000 1.254 199 Y CA -1.021 57.112 58.100 0.055 0.000 1.480 199 Y CB 0.184 38.715 38.460 0.118 0.000 1.345 199 Y HN 0.213 nan 8.280 nan 0.000 0.617 200 L N 1.225 122.694 121.223 0.410 0.000 2.240 200 L HA 0.062 4.402 4.340 0.000 0.000 0.211 200 L C 0.504 177.585 176.870 0.351 0.000 1.106 200 L CA 1.155 56.198 54.840 0.339 0.000 0.793 200 L CB -0.450 41.779 42.059 0.283 0.000 0.927 200 L HN 0.839 nan 8.230 nan 0.000 0.446 201 S N -3.114 112.820 115.700 0.390 0.000 2.552 201 S HA 0.483 4.953 4.470 0.000 0.000 0.272 201 S C -2.761 171.690 174.600 -0.249 0.000 1.150 201 S CA -1.196 57.051 58.200 0.078 0.000 0.849 201 S CB 2.034 65.258 63.200 0.041 0.000 1.113 201 S HN -0.286 nan 8.310 nan 0.000 0.458 202 P HA 0.212 nan 4.420 nan 0.000 0.317 202 P C 0.262 177.248 177.300 -0.524 0.000 1.427 202 P CA 0.555 63.172 63.100 -0.805 0.000 0.820 202 P CB -0.158 31.073 31.700 -0.781 0.000 1.894 203 Y N -4.534 115.590 120.300 -0.293 0.000 2.843 203 Y HA -0.314 4.236 4.550 0.000 0.000 0.492 203 Y C 1.962 177.740 175.900 -0.204 0.000 1.055 203 Y CA 1.481 59.422 58.100 -0.264 0.000 2.997 203 Y CB -3.172 35.077 38.460 -0.351 0.000 0.837 203 Y HN 0.080 nan 8.280 nan 0.000 0.553 204 F N 0.463 120.422 119.950 0.016 0.000 2.236 204 F HA -0.127 4.400 4.527 0.000 0.000 0.302 204 F C 1.501 177.302 175.800 0.002 0.000 1.073 204 F CA 0.987 58.996 58.000 0.014 0.000 1.336 204 F CB -0.755 38.250 39.000 0.007 0.000 1.040 204 F HN -0.010 nan 8.300 nan 0.000 0.507 205 I N 2.493 123.134 120.570 0.118 0.000 2.943 205 I HA -0.224 3.946 4.170 0.000 0.000 0.296 205 I C 0.758 176.921 176.117 0.077 0.000 1.220 205 I CA 0.533 61.875 61.300 0.069 0.000 1.409 205 I CB -0.130 37.860 38.000 -0.017 0.000 1.374 205 I HN 0.238 nan 8.210 nan 0.000 0.545 206 N N 4.861 123.610 118.700 0.082 0.000 2.184 206 N HA 0.071 4.811 4.740 0.000 0.000 0.206 206 N C -0.020 175.521 175.510 0.051 0.000 1.151 206 N CA -0.138 52.952 53.050 0.066 0.000 0.878 206 N CB 0.485 39.013 38.487 0.069 0.000 1.014 206 N HN 0.485 nan 8.380 nan 0.000 0.512 207 K N 1.129 121.560 120.400 0.051 0.000 2.920 207 K HA 0.243 4.563 4.320 0.000 0.000 0.175 207 K C -2.158 174.466 176.600 0.040 0.000 1.099 207 K CA -1.543 54.769 56.287 0.042 0.000 0.939 207 K CB 1.885 34.410 32.500 0.041 0.000 1.148 207 K HN -0.001 nan 8.250 nan 0.000 0.613 208 P HA -0.175 nan 4.420 nan 0.000 0.231 208 P C 0.213 177.526 177.300 0.021 0.000 1.154 208 P CA 1.099 64.214 63.100 0.024 0.000 0.762 208 P CB 0.508 32.219 31.700 0.019 0.000 0.790 209 E N -0.133 120.081 120.200 0.023 0.000 2.016 209 E HA -0.075 4.275 4.350 0.000 0.000 0.190 209 E C 2.072 178.683 176.600 0.018 0.000 0.985 209 E CA 1.705 58.115 56.400 0.017 0.000 0.802 209 E CB -0.925 28.786 29.700 0.017 0.000 0.762 209 E HN 0.196 nan 8.360 nan 0.000 0.448 210 T N -1.276 113.295 114.554 0.027 0.000 2.942 210 T HA 0.108 4.458 4.350 0.000 0.000 0.265 210 T C 1.353 176.079 174.700 0.043 0.000 1.062 210 T CA 0.919 63.037 62.100 0.031 0.000 1.139 210 T CB 0.004 68.897 68.868 0.041 0.000 0.883 210 T HN 0.422 nan 8.240 nan 0.000 0.468 211 G N 1.062 109.896 108.800 0.055 0.000 2.130 211 G HA2 0.109 4.069 3.960 0.000 0.000 0.216 211 G HA3 0.109 4.069 3.960 0.000 0.000 0.216 211 G C 0.034 175.023 174.900 0.148 0.000 0.999 211 G CA -0.058 45.091 45.100 0.081 0.000 0.686 211 G HN 0.909 nan 8.290 nan 0.000 0.515 212 A N -1.533 121.363 122.820 0.127 0.000 2.486 212 A HA 0.989 5.309 4.320 0.000 0.000 0.277 212 A C -0.277 177.389 177.584 0.136 0.000 1.282 212 A CA -0.140 51.997 52.037 0.168 0.000 0.784 212 A CB 1.637 20.703 19.000 0.109 0.000 1.350 212 A HN 1.246 nan 8.150 nan 0.000 0.454 213 V N 0.220 120.217 119.914 0.139 0.000 2.769 213 V HA 0.666 4.786 4.120 0.000 0.000 0.312 213 V C -0.306 175.826 176.094 0.062 0.000 1.058 213 V CA -0.424 61.940 62.300 0.107 0.000 0.952 213 V CB 1.637 33.536 31.823 0.127 0.000 1.019 213 V HN 0.909 nan 8.190 nan 0.000 0.445 214 E N 2.756 122.986 120.200 0.050 0.000 2.278 214 E HA 0.613 4.963 4.350 0.000 0.000 0.272 214 E C -2.015 174.600 176.600 0.025 0.000 0.890 214 E CA -0.541 55.876 56.400 0.028 0.000 0.770 214 E CB 1.691 31.407 29.700 0.025 0.000 1.212 214 E HN 0.622 nan 8.360 nan 0.000 0.415 215 L N 3.416 124.646 121.223 0.011 0.000 2.381 215 L HA 0.520 4.860 4.340 0.000 0.000 0.274 215 L C -0.422 176.441 176.870 -0.011 0.000 0.988 215 L CA -0.870 53.974 54.840 0.007 0.000 0.824 215 L CB 1.979 44.042 42.059 0.008 0.000 1.263 215 L HN 0.472 nan 8.230 nan 0.000 0.410 216 E N 1.520 121.711 120.200 -0.015 0.000 2.156 216 E HA 0.301 4.651 4.350 0.000 0.000 0.279 216 E C -0.146 176.420 176.600 -0.058 0.000 0.965 216 E CA -0.535 55.847 56.400 -0.031 0.000 0.789 216 E CB 1.557 31.244 29.700 -0.021 0.000 1.098 216 E HN 0.636 nan 8.360 nan 0.000 0.397 217 S N 1.722 117.373 115.700 -0.081 0.000 3.614 217 S HA -0.123 4.347 4.470 0.000 0.000 0.360 217 S C -2.039 172.431 174.600 -0.217 0.000 1.023 217 S CA 0.404 58.520 58.200 -0.139 0.000 1.114 217 S CB -1.328 61.794 63.200 -0.131 0.000 0.907 217 S HN 0.515 nan 8.310 nan 0.000 0.470 218 P HA 0.548 nan 4.420 nan 0.000 0.279 218 P C -0.119 177.049 177.300 -0.219 0.000 1.276 218 P CA -0.604 62.408 63.100 -0.147 0.000 0.801 218 P CB 0.543 32.225 31.700 -0.031 0.000 1.127 219 F N -0.496 119.461 119.950 0.012 0.000 2.432 219 F HA 0.477 5.004 4.527 0.000 0.000 0.329 219 F C 0.746 176.554 175.800 0.012 0.000 1.076 219 F CA -0.442 57.565 58.000 0.012 0.000 1.018 219 F CB 0.894 39.901 39.000 0.012 0.000 1.201 219 F HN 0.047 nan 8.300 nan 0.000 0.489 220 I N 3.125 123.838 120.570 0.238 0.000 2.569 220 I HA 0.386 4.556 4.170 0.000 0.000 0.296 220 I C -1.433 174.748 176.117 0.106 0.000 1.028 220 I CA -1.114 60.266 61.300 0.134 0.000 1.082 220 I CB 2.088 40.148 38.000 0.100 0.000 1.264 220 I HN 0.232 nan 8.210 nan 0.000 0.429 221 L N 6.891 128.157 121.223 0.071 0.000 2.298 221 L HA 0.524 4.864 4.340 0.000 0.000 0.284 221 L C -1.088 175.802 176.870 0.032 0.000 1.013 221 L CA -0.191 54.675 54.840 0.044 0.000 0.824 221 L CB 0.984 43.062 42.059 0.032 0.000 1.221 221 L HN 0.473 nan 8.230 nan 0.000 0.418 222 L N 6.150 127.387 121.223 0.024 0.000 2.301 222 L HA 0.793 5.133 4.340 0.000 0.000 0.278 222 L C -0.269 176.603 176.870 0.003 0.000 1.022 222 L CA -0.423 54.423 54.840 0.010 0.000 0.854 222 L CB 1.155 43.219 42.059 0.009 0.000 1.226 222 L HN 0.780 nan 8.230 nan 0.000 0.429 223 A N 1.838 124.659 122.820 0.001 0.000 2.381 223 A HA 0.443 4.763 4.320 0.000 0.000 0.299 223 A C -1.050 176.533 177.584 -0.002 0.000 1.049 223 A CA -0.586 51.451 52.037 0.001 0.000 0.715 223 A CB 1.465 20.468 19.000 0.005 0.000 1.222 223 A HN 0.640 nan 8.150 nan 0.000 0.428 224 D N 2.512 122.909 120.400 -0.004 0.000 2.422 224 D HA 0.486 5.126 4.640 0.000 0.000 0.227 224 D C -0.054 176.248 176.300 0.003 0.000 1.190 224 D CA 0.410 54.407 54.000 -0.004 0.000 0.905 224 D CB -0.291 40.504 40.800 -0.008 0.000 1.034 224 D HN 0.703 nan 8.370 nan 0.000 0.507 225 K N 0.727 121.132 120.400 0.008 0.000 3.663 225 K HA 0.127 4.447 4.320 0.000 0.000 0.413 225 K C -1.407 175.203 176.600 0.018 0.000 1.089 225 K CA -1.129 55.166 56.287 0.013 0.000 0.860 225 K CB 0.245 32.752 32.500 0.011 0.000 1.492 225 K HN 0.025 nan 8.250 nan 0.000 0.517 226 K N 0.858 121.271 120.400 0.021 0.000 2.118 226 K HA 0.515 4.835 4.320 0.000 0.000 0.264 226 K C -0.495 176.120 176.600 0.025 0.000 1.000 226 K CA -0.631 55.672 56.287 0.025 0.000 0.929 226 K CB 0.878 33.393 32.500 0.026 0.000 1.021 226 K HN 0.378 nan 8.250 nan 0.000 0.463 227 I N 1.660 122.248 120.570 0.031 0.000 2.439 227 I HA 0.099 4.269 4.170 0.000 0.000 0.283 227 I C 0.144 176.282 176.117 0.035 0.000 1.023 227 I CA -0.109 61.210 61.300 0.031 0.000 1.100 227 I CB 1.911 39.931 38.000 0.034 0.000 1.238 227 I HN 0.624 nan 8.210 nan 0.000 0.445 228 S N 2.823 118.541 115.700 0.030 0.000 2.807 228 S HA 0.172 4.642 4.470 0.000 0.000 0.247 228 S C 0.722 175.338 174.600 0.026 0.000 1.078 228 S CA -0.125 58.093 58.200 0.030 0.000 0.867 228 S CB 0.283 63.498 63.200 0.025 0.000 0.797 228 S HN 0.574 nan 8.310 nan 0.000 0.515 229 N N 2.894 121.607 118.700 0.022 0.000 2.399 229 N HA 0.188 4.928 4.740 0.000 0.000 0.259 229 N C 0.673 176.195 175.510 0.019 0.000 1.160 229 N CA 0.022 53.083 53.050 0.018 0.000 0.946 229 N CB 0.854 39.349 38.487 0.014 0.000 1.156 229 N HN 0.333 nan 8.380 nan 0.000 0.489 230 I N 3.237 123.819 120.570 0.021 0.000 2.423 230 I HA -0.294 3.876 4.170 0.000 0.000 0.254 230 I C 1.904 178.031 176.117 0.016 0.000 1.151 230 I CA 1.175 62.489 61.300 0.022 0.000 1.421 230 I CB 0.206 38.219 38.000 0.022 0.000 1.079 230 I HN 0.428 nan 8.210 nan 0.000 0.431 231 R N 0.826 121.334 120.500 0.012 0.000 2.119 231 R HA -0.242 4.098 4.340 0.000 0.000 0.246 231 R C 1.945 178.249 176.300 0.007 0.000 1.146 231 R CA 2.164 58.269 56.100 0.009 0.000 0.962 231 R CB -0.479 29.826 30.300 0.007 0.000 0.863 231 R HN 0.573 nan 8.270 nan 0.000 0.442 232 E N -0.180 120.025 120.200 0.009 0.000 2.265 232 E HA -0.172 4.178 4.350 0.000 0.000 0.196 232 E C 1.914 178.517 176.600 0.005 0.000 0.996 232 E CA 0.858 57.262 56.400 0.006 0.000 0.832 232 E CB 0.024 29.730 29.700 0.009 0.000 0.756 232 E HN 0.271 nan 8.360 nan 0.000 0.491 233 M N 0.209 119.814 119.600 0.009 0.000 2.115 233 M HA -0.052 4.428 4.480 0.000 0.000 0.261 233 M C 2.405 178.706 176.300 0.001 0.000 1.079 233 M CA 1.092 56.397 55.300 0.008 0.000 1.143 233 M CB -1.033 31.577 32.600 0.018 0.000 1.332 233 M HN 0.141 nan 8.290 nan 0.000 0.421 234 L N 0.609 121.834 121.223 0.003 0.000 2.143 234 L HA -0.283 4.057 4.340 0.000 0.000 0.231 234 L C -0.442 176.422 176.870 -0.010 0.000 1.106 234 L CA 2.061 56.901 54.840 -0.001 0.000 0.827 234 L CB -2.853 39.206 42.059 0.000 0.000 0.915 234 L HN 0.219 nan 8.230 nan 0.000 0.448 235 P HA -0.109 nan 4.420 nan 0.000 0.226 235 P C 1.377 178.658 177.300 -0.032 0.000 1.146 235 P CA 1.367 64.455 63.100 -0.019 0.000 0.773 235 P CB 0.205 31.896 31.700 -0.016 0.000 0.772 236 V N -1.341 118.554 119.914 -0.033 0.000 3.371 236 V HA 0.071 4.191 4.120 0.000 0.000 0.246 236 V C 2.444 178.508 176.094 -0.051 0.000 1.303 236 V CA 0.236 62.504 62.300 -0.053 0.000 1.156 236 V CB -0.498 31.296 31.823 -0.048 0.000 0.929 236 V HN -0.043 nan 8.190 nan 0.000 0.459 237 L N 0.270 121.479 121.223 -0.023 0.000 2.456 237 L HA -0.066 4.274 4.340 0.000 0.000 0.224 237 L C 2.227 179.091 176.870 -0.010 0.000 1.148 237 L CA 1.463 56.299 54.840 -0.008 0.000 0.825 237 L CB -0.178 41.887 42.059 0.010 0.000 0.937 237 L HN 0.467 nan 8.230 nan 0.000 0.450 238 E N -0.463 119.725 120.200 -0.020 0.000 2.251 238 E HA 0.039 4.389 4.350 0.000 0.000 0.194 238 E C 2.135 178.716 176.600 -0.032 0.000 0.964 238 E CA 0.622 57.012 56.400 -0.017 0.000 0.868 238 E CB 0.137 29.829 29.700 -0.013 0.000 0.828 238 E HN 0.387 nan 8.360 nan 0.000 0.481 239 A N 0.976 123.762 122.820 -0.057 0.000 2.168 239 A HA -0.024 4.296 4.320 0.000 0.000 0.215 239 A C 1.994 179.503 177.584 -0.124 0.000 1.152 239 A CA 0.669 52.654 52.037 -0.086 0.000 0.716 239 A CB 0.077 19.011 19.000 -0.110 0.000 0.794 239 A HN 0.079 nan 8.150 nan 0.000 0.465 240 V N -1.259 118.593 119.914 -0.103 0.000 3.621 240 V HA 0.142 4.262 4.120 0.000 0.000 0.285 240 V C 2.320 178.424 176.094 0.016 0.000 1.346 240 V CA 0.833 63.082 62.300 -0.084 0.000 1.104 240 V CB 0.022 31.799 31.823 -0.077 0.000 0.913 240 V HN 0.533 nan 8.190 nan 0.000 0.432 241 A N -0.284 122.541 122.820 0.008 0.000 1.975 241 A HA 0.084 4.404 4.320 0.000 0.000 0.215 241 A C 1.440 179.045 177.584 0.036 0.000 1.170 241 A CA 0.702 52.755 52.037 0.028 0.000 0.656 241 A CB 0.023 19.033 19.000 0.016 0.000 0.821 241 A HN 0.452 nan 8.150 nan 0.000 0.449 242 K N -2.117 118.297 120.400 0.024 0.000 2.118 242 K HA 0.430 4.750 4.320 0.000 0.000 0.240 242 K C 1.063 177.705 176.600 0.070 0.000 1.035 242 K CA 0.309 56.616 56.287 0.033 0.000 0.899 242 K CB 0.321 32.829 32.500 0.013 0.000 1.085 242 K HN 0.604 nan 8.250 nan 0.000 0.498 243 A N 0.321 123.189 122.820 0.080 0.000 4.115 243 A HA -0.239 4.081 4.320 0.000 0.000 0.268 243 A C 1.205 178.863 177.584 0.124 0.000 0.917 243 A CA 1.794 53.906 52.037 0.126 0.000 1.090 243 A CB -2.440 16.696 19.000 0.226 0.000 1.067 243 A HN 1.391 nan 8.150 nan 0.000 0.828 244 G N -1.241 107.622 108.800 0.104 0.000 2.321 244 G HA2 -0.315 3.645 3.960 0.000 0.000 0.287 244 G HA3 -0.315 3.645 3.960 0.000 0.000 0.287 244 G C -0.014 174.943 174.900 0.095 0.000 1.018 244 G CA 1.522 46.673 45.100 0.086 0.000 0.855 244 G HN 1.169 nan 8.290 nan 0.000 0.507 245 K N 0.725 121.220 120.400 0.158 0.000 2.164 245 K HA 0.519 4.839 4.320 0.000 0.000 0.258 245 K C -2.007 174.698 176.600 0.175 0.000 0.951 245 K CA -1.993 54.371 56.287 0.128 0.000 0.844 245 K CB 2.340 34.869 32.500 0.049 0.000 1.099 245 K HN 0.068 nan 8.250 nan 0.000 0.435 246 P HA 0.119 nan 4.420 nan 0.000 0.274 246 P C -1.123 176.271 177.300 0.157 0.000 1.260 246 P CA -0.523 62.644 63.100 0.112 0.000 0.793 246 P CB 0.642 32.383 31.700 0.068 0.000 1.048 247 L N 0.284 121.583 121.223 0.126 0.000 2.401 247 L HA 0.562 4.902 4.340 0.000 0.000 0.266 247 L C -1.412 175.498 176.870 0.067 0.000 0.991 247 L CA -1.035 53.885 54.840 0.132 0.000 0.818 247 L CB 1.688 43.820 42.059 0.121 0.000 1.321 247 L HN 0.175 nan 8.230 nan 0.000 0.413 248 L N 5.148 126.411 121.223 0.066 0.000 2.329 248 L HA 0.665 5.005 4.340 0.000 0.000 0.279 248 L C -1.218 175.669 176.870 0.028 0.000 1.014 248 L CA -0.230 54.623 54.840 0.022 0.000 0.814 248 L CB 1.443 43.522 42.059 0.033 0.000 1.257 248 L HN 0.430 nan 8.230 nan 0.000 0.424 249 I N 6.777 127.344 120.570 -0.004 0.000 2.362 249 I HA 0.384 4.554 4.170 0.000 0.000 0.289 249 I C -0.395 175.737 176.117 0.025 0.000 0.994 249 I CA -0.292 61.016 61.300 0.013 0.000 1.158 249 I CB 1.246 39.249 38.000 0.006 0.000 1.315 249 I HN 0.534 nan 8.210 nan 0.000 0.451 250 I N 5.698 126.288 120.570 0.034 0.000 2.439 250 I HA 0.684 4.854 4.170 0.000 0.000 0.283 250 I C -0.033 176.089 176.117 0.008 0.000 1.023 250 I CA -0.246 61.072 61.300 0.029 0.000 1.100 250 I CB 1.799 39.817 38.000 0.030 0.000 1.238 250 I HN 0.711 nan 8.210 nan 0.000 0.445 251 A N 4.342 127.168 122.820 0.010 0.000 2.588 251 A HA 0.422 4.742 4.320 0.000 0.000 0.290 251 A C 0.613 178.203 177.584 0.010 0.000 1.136 251 A CA -0.540 51.501 52.037 0.007 0.000 0.681 251 A CB 1.390 20.401 19.000 0.017 0.000 1.282 251 A HN 0.715 nan 8.150 nan 0.000 0.421 252 E N -0.580 119.627 120.200 0.012 0.000 2.147 252 E HA -0.152 4.198 4.350 0.000 0.000 0.199 252 E C 0.108 176.727 176.600 0.031 0.000 1.005 252 E CA 2.115 58.527 56.400 0.020 0.000 0.810 252 E CB 0.073 29.786 29.700 0.023 0.000 0.736 252 E HN 0.636 nan 8.360 nan 0.000 0.460 253 D N -3.087 117.333 120.400 0.034 0.000 2.940 253 D HA 0.110 4.750 4.640 0.000 0.000 0.304 253 D C -2.078 174.251 176.300 0.049 0.000 1.255 253 D CA -0.371 53.656 54.000 0.045 0.000 0.734 253 D CB 1.025 41.851 40.800 0.044 0.000 1.261 253 D HN -0.135 nan 8.370 nan 0.000 0.436 254 V N 1.541 121.492 119.914 0.062 0.000 2.567 254 V HA 0.427 4.547 4.120 0.000 0.000 0.298 254 V C -0.539 175.597 176.094 0.071 0.000 1.047 254 V CA -0.686 61.655 62.300 0.068 0.000 0.880 254 V CB 1.588 33.462 31.823 0.086 0.000 1.009 254 V HN 0.441 nan 8.190 nan 0.000 0.429 255 E N 2.405 122.640 120.200 0.057 0.000 2.250 255 E HA 0.464 4.814 4.350 0.000 0.000 0.269 255 E C 1.420 178.051 176.600 0.051 0.000 1.018 255 E CA -0.135 56.296 56.400 0.052 0.000 0.873 255 E CB 1.647 31.370 29.700 0.040 0.000 1.134 255 E HN 0.775 nan 8.360 nan 0.000 0.403 256 G N 1.692 110.520 108.800 0.047 0.000 3.437 256 G HA2 -0.420 3.540 3.960 0.000 0.000 0.238 256 G HA3 -0.420 3.540 3.960 0.000 0.000 0.238 256 G C 1.219 176.141 174.900 0.035 0.000 1.054 256 G CA 1.665 46.789 45.100 0.040 0.000 0.704 256 G HN 0.543 nan 8.290 nan 0.000 0.713 257 E N 0.713 120.933 120.200 0.034 0.000 2.002 257 E HA 0.134 4.484 4.350 0.000 0.000 0.196 257 E C 2.942 179.563 176.600 0.035 0.000 0.974 257 E CA 0.954 57.371 56.400 0.029 0.000 0.853 257 E CB -0.858 28.857 29.700 0.025 0.000 0.808 257 E HN 0.332 nan 8.360 nan 0.000 0.492 258 A N 1.007 123.852 122.820 0.041 0.000 2.234 258 A HA -0.146 4.174 4.320 0.000 0.000 0.216 258 A C 2.073 179.700 177.584 0.072 0.000 1.167 258 A CA 1.147 53.214 52.037 0.050 0.000 0.698 258 A CB -0.466 18.563 19.000 0.048 0.000 0.779 258 A HN 0.326 nan 8.150 nan 0.000 0.475 259 L N -0.602 120.667 121.223 0.076 0.000 2.056 259 L HA 0.207 4.547 4.340 0.000 0.000 0.202 259 L C 2.516 179.431 176.870 0.076 0.000 1.086 259 L CA 2.109 57.013 54.840 0.107 0.000 0.758 259 L CB -1.008 41.114 42.059 0.104 0.000 0.912 259 L HN 0.225 nan 8.230 nan 0.000 0.446 260 A N -1.663 121.183 122.820 0.043 0.000 2.234 260 A HA -0.132 4.188 4.320 0.000 0.000 0.216 260 A C 2.056 179.636 177.584 -0.006 0.000 1.167 260 A CA 1.885 53.926 52.037 0.008 0.000 0.698 260 A CB -1.068 17.935 19.000 0.005 0.000 0.779 260 A HN 0.599 nan 8.150 nan 0.000 0.475 261 T N -0.075 114.491 114.554 0.020 0.000 2.814 261 T HA 0.050 4.400 4.350 0.000 0.000 0.254 261 T C 1.757 176.472 174.700 0.025 0.000 1.037 261 T CA 1.187 63.298 62.100 0.017 0.000 1.143 261 T CB -0.245 68.641 68.868 0.030 0.000 0.866 261 T HN 0.412 nan 8.240 nan 0.000 0.431 262 L N 1.123 122.386 121.223 0.068 0.000 2.156 262 L HA 0.001 4.341 4.340 0.000 0.000 0.208 262 L C 2.529 179.430 176.870 0.053 0.000 1.095 262 L CA 0.589 55.497 54.840 0.112 0.000 0.770 262 L CB -0.721 41.471 42.059 0.222 0.000 0.914 262 L HN 0.115 nan 8.230 nan 0.000 0.439 263 V N -0.439 119.447 119.914 -0.046 0.000 2.688 263 V HA -0.208 3.912 4.120 0.000 0.000 0.256 263 V C 2.138 178.106 176.094 -0.210 0.000 1.084 263 V CA 1.301 63.452 62.300 -0.248 0.000 1.103 263 V CB -0.162 31.536 31.823 -0.209 0.000 0.688 263 V HN 0.268 nan 8.190 nan 0.000 0.480 264 V N -1.002 118.841 119.914 -0.119 0.000 3.048 264 V HA -0.011 4.109 4.120 0.000 0.000 0.241 264 V C 1.908 177.965 176.094 -0.062 0.000 1.129 264 V CA 1.092 63.324 62.300 -0.114 0.000 1.128 264 V CB -0.474 31.293 31.823 -0.093 0.000 0.849 264 V HN 0.498 nan 8.190 nan 0.000 0.475 265 N N 0.984 119.671 118.700 -0.022 0.000 2.084 265 N HA -0.168 4.572 4.740 0.000 0.000 0.190 265 N C 1.780 177.300 175.510 0.016 0.000 1.030 265 N CA 1.897 54.949 53.050 0.004 0.000 0.849 265 N CB -0.042 38.461 38.487 0.025 0.000 1.012 265 N HN 0.587 nan 8.380 nan 0.000 0.423 266 T N -1.658 112.920 114.554 0.039 0.000 3.194 266 T HA 0.071 4.421 4.350 0.000 0.000 0.251 266 T C 1.407 176.122 174.700 0.026 0.000 1.132 266 T CA 0.127 62.264 62.100 0.062 0.000 1.028 266 T CB 0.104 69.056 68.868 0.139 0.000 0.976 266 T HN 0.031 nan 8.240 nan 0.000 0.535 267 M N 0.653 120.239 119.600 -0.023 0.000 2.466 267 M HA 0.391 4.871 4.480 0.000 0.000 0.265 267 M C 2.153 178.429 176.300 -0.039 0.000 1.122 267 M CA 1.048 56.313 55.300 -0.059 0.000 1.157 267 M CB 0.110 32.631 32.600 -0.132 0.000 1.352 267 M HN 0.063 nan 8.290 nan 0.000 0.464 268 R N -0.568 119.915 120.500 -0.029 0.000 2.276 268 R HA 0.299 4.639 4.340 0.000 0.000 0.196 268 R C 0.878 177.176 176.300 -0.003 0.000 0.961 268 R CA 0.711 56.800 56.100 -0.019 0.000 1.024 268 R CB 0.107 30.396 30.300 -0.019 0.000 0.940 268 R HN 0.596 nan 8.270 nan 0.000 0.480 269 G N 1.111 109.915 108.800 0.007 0.000 2.148 269 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 269 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 269 G C 0.116 175.030 174.900 0.024 0.000 0.993 269 G CA -0.542 44.570 45.100 0.019 0.000 0.661 269 G HN 0.206 nan 8.290 nan 0.000 0.518 270 I N 1.927 122.510 120.570 0.022 0.000 2.241 270 I HA 0.385 4.555 4.170 0.000 0.000 0.294 270 I C 0.816 176.956 176.117 0.039 0.000 1.145 270 I CA -0.776 60.539 61.300 0.025 0.000 1.261 270 I CB 0.614 38.624 38.000 0.017 0.000 1.475 270 I HN 0.097 nan 8.210 nan 0.000 0.533 271 V N 4.664 124.606 119.914 0.046 0.000 3.814 271 V HA -0.241 3.879 4.120 0.000 0.000 0.480 271 V C 0.179 176.319 176.094 0.077 0.000 0.682 271 V CA 0.427 62.763 62.300 0.060 0.000 1.959 271 V CB -1.491 30.366 31.823 0.056 0.000 2.372 271 V HN 0.757 nan 8.190 nan 0.000 0.501 272 K N 4.002 124.452 120.400 0.083 0.000 2.368 272 K HA 0.696 5.016 4.320 0.000 0.000 0.282 272 K C -0.169 176.500 176.600 0.116 0.000 1.035 272 K CA -0.127 56.223 56.287 0.106 0.000 0.973 272 K CB 1.348 33.905 32.500 0.095 0.000 0.957 272 K HN 0.528 nan 8.250 nan 0.000 0.474 273 V N 0.622 120.629 119.914 0.156 0.000 3.159 273 V HA 0.871 4.991 4.120 0.000 0.000 0.308 273 V C -1.152 174.972 176.094 0.050 0.000 1.190 273 V CA -1.058 61.307 62.300 0.109 0.000 1.037 273 V CB 2.248 34.138 31.823 0.113 0.000 1.060 273 V HN 0.822 nan 8.190 nan 0.000 0.437 274 A N 1.255 123.946 122.820 -0.216 0.000 2.594 274 A HA 1.038 5.358 4.320 0.000 0.000 0.295 274 A C -0.921 176.361 177.584 -0.503 0.000 1.071 274 A CA -0.044 51.499 52.037 -0.823 0.000 0.685 274 A CB 1.949 20.585 19.000 -0.606 0.000 1.285 274 A HN 1.961 nan 8.150 nan 0.000 0.405 275 A N 0.142 122.603 122.820 -0.597 0.000 2.498 275 A HA 0.936 5.256 4.320 0.000 0.000 0.298 275 A C -0.658 176.876 177.584 -0.084 0.000 1.075 275 A CA -0.093 51.829 52.037 -0.191 0.000 0.714 275 A CB 1.570 20.536 19.000 -0.058 0.000 1.299 275 A HN 2.372 nan 8.150 nan 0.000 0.407 276 V N -1.424 118.501 119.914 0.018 0.000 3.048 276 V HA 0.555 4.675 4.120 0.000 0.000 0.303 276 V C -0.615 175.535 176.094 0.094 0.000 1.214 276 V CA -1.335 61.015 62.300 0.083 0.000 0.984 276 V CB 1.313 33.214 31.823 0.129 0.000 1.054 276 V HN 0.913 nan 8.190 nan 0.000 0.430 277 K N 2.182 122.638 120.400 0.093 0.000 2.469 277 K HA 0.513 4.833 4.320 0.000 0.000 0.274 277 K C 0.788 177.407 176.600 0.032 0.000 0.983 277 K CA 0.517 56.842 56.287 0.064 0.000 0.974 277 K CB 0.762 33.301 32.500 0.065 0.000 0.913 277 K HN 1.151 nan 8.250 nan 0.000 0.493 278 A N 4.151 126.958 122.820 -0.022 0.000 2.364 278 A HA 0.181 4.501 4.320 0.000 0.000 0.258 278 A C -2.026 175.458 177.584 -0.167 0.000 1.131 278 A CA -0.760 51.201 52.037 -0.126 0.000 0.800 278 A CB -0.486 18.459 19.000 -0.092 0.000 1.086 278 A HN 0.545 nan 8.150 nan 0.000 0.508 279 P HA 0.404 nan 4.420 nan 0.000 0.284 279 P C 0.694 177.958 177.300 -0.060 0.000 1.253 279 P CA 1.117 64.077 63.100 -0.234 0.000 0.800 279 P CB 0.874 32.330 31.700 -0.406 0.000 0.961 280 G N 2.863 111.690 108.800 0.044 0.000 2.581 280 G HA2 -0.168 3.792 3.960 0.000 0.000 0.291 280 G HA3 -0.168 3.792 3.960 0.000 0.000 0.291 280 G C -0.512 174.549 174.900 0.267 0.000 1.277 280 G CA 0.725 45.920 45.100 0.158 0.000 0.959 280 G HN 0.772 nan 8.290 nan 0.000 0.554 281 F N -3.428 116.520 119.950 -0.003 0.000 2.831 281 F HA 0.727 5.254 4.527 0.000 0.000 0.318 281 F C 0.927 176.733 175.800 0.010 0.000 1.174 281 F CA 0.392 58.393 58.000 0.002 0.000 0.918 281 F CB 0.700 39.707 39.000 0.013 0.000 1.364 281 F HN 2.454 nan 8.300 nan 0.000 0.475 282 G N 0.977 109.781 108.800 0.006 0.000 2.527 282 G HA2 -0.254 3.706 3.960 0.000 0.000 0.268 282 G HA3 -0.254 3.706 3.960 0.000 0.000 0.268 282 G C 0.152 174.992 174.900 -0.100 0.000 1.175 282 G CA 0.500 45.537 45.100 -0.104 0.000 0.962 282 G HN 0.914 nan 8.290 nan 0.000 0.560 283 D N 0.963 121.287 120.400 -0.126 0.000 2.249 283 D HA -0.014 4.626 4.640 0.000 0.000 0.205 283 D C 2.537 178.777 176.300 -0.100 0.000 0.962 283 D CA 1.186 55.136 54.000 -0.084 0.000 0.860 283 D CB -0.021 40.742 40.800 -0.062 0.000 0.955 283 D HN 0.634 nan 8.370 nan 0.000 0.505 284 R N 1.141 121.550 120.500 -0.152 0.000 2.236 284 R HA 0.062 4.402 4.340 0.000 0.000 0.208 284 R C 2.100 178.327 176.300 -0.121 0.000 1.036 284 R CA 0.362 56.379 56.100 -0.138 0.000 1.001 284 R CB -0.246 29.951 30.300 -0.171 0.000 0.896 284 R HN 0.005 nan 8.270 nan 0.000 0.464 285 R N 2.119 122.549 120.500 -0.117 0.000 2.066 285 R HA -0.065 4.275 4.340 0.000 0.000 0.232 285 R C 1.233 177.491 176.300 -0.070 0.000 1.131 285 R CA 1.551 57.603 56.100 -0.079 0.000 0.955 285 R CB -0.050 30.231 30.300 -0.033 0.000 0.851 285 R HN 0.228 nan 8.270 nan 0.000 0.432 286 K N -0.112 120.254 120.400 -0.057 0.000 2.442 286 K HA -0.019 4.301 4.320 0.000 0.000 0.198 286 K C 1.697 178.267 176.600 -0.050 0.000 1.042 286 K CA 0.902 57.162 56.287 -0.046 0.000 0.958 286 K CB 0.179 32.659 32.500 -0.033 0.000 0.766 286 K HN 0.270 nan 8.250 nan 0.000 0.474 287 A N 0.925 123.709 122.820 -0.060 0.000 1.909 287 A HA 0.061 4.381 4.320 0.000 0.000 0.209 287 A C 2.046 179.592 177.584 -0.063 0.000 1.247 287 A CA 0.259 52.262 52.037 -0.056 0.000 0.660 287 A CB -0.217 18.748 19.000 -0.058 0.000 0.910 287 A HN 0.047 nan 8.150 nan 0.000 0.465 288 M N -0.357 119.195 119.600 -0.080 0.000 2.082 288 M HA -0.183 4.297 4.480 0.000 0.000 0.258 288 M C 2.251 178.489 176.300 -0.104 0.000 1.069 288 M CA 1.855 57.100 55.300 -0.092 0.000 1.102 288 M CB -0.498 32.032 32.600 -0.116 0.000 1.336 288 M HN 0.533 nan 8.290 nan 0.000 0.404 289 L N 0.192 121.347 121.223 -0.113 0.000 2.127 289 L HA -0.281 4.059 4.340 0.000 0.000 0.211 289 L C 2.486 179.316 176.870 -0.067 0.000 1.089 289 L CA 1.557 56.330 54.840 -0.110 0.000 0.757 289 L CB -0.257 41.746 42.059 -0.093 0.000 0.899 289 L HN 0.317 nan 8.230 nan 0.000 0.434 290 Q N 0.039 119.808 119.800 -0.052 0.000 2.167 290 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 290 Q C 1.671 177.656 176.000 -0.025 0.000 0.970 290 Q CA 1.990 57.773 55.803 -0.032 0.000 0.855 290 Q CB -0.172 28.548 28.738 -0.029 0.000 0.911 290 Q HN 0.544 nan 8.270 nan 0.000 0.438 291 D N 0.175 120.556 120.400 -0.031 0.000 2.084 291 D HA -0.159 4.481 4.640 0.000 0.000 0.194 291 D C 1.898 178.195 176.300 -0.005 0.000 0.990 291 D CA 1.408 55.398 54.000 -0.017 0.000 0.826 291 D CB -0.278 40.510 40.800 -0.019 0.000 0.971 291 D HN 0.359 nan 8.370 nan 0.000 0.453 292 I N 1.358 121.921 120.570 -0.011 0.000 2.300 292 I HA -0.318 3.852 4.170 0.000 0.000 0.252 292 I C 2.451 178.579 176.117 0.018 0.000 1.119 292 I CA 1.062 62.370 61.300 0.014 0.000 1.384 292 I CB -0.208 37.789 38.000 -0.005 0.000 1.062 292 I HN -0.057 nan 8.210 nan 0.000 0.426 293 A N 0.441 123.264 122.820 0.005 0.000 1.855 293 A HA -0.182 4.138 4.320 0.000 0.000 0.215 293 A C 2.378 179.971 177.584 0.015 0.000 1.191 293 A CA 2.334 54.378 52.037 0.012 0.000 0.613 293 A CB -1.101 17.901 19.000 0.003 0.000 0.829 293 A HN 0.365 nan 8.150 nan 0.000 0.442 294 T N 0.740 115.299 114.554 0.008 0.000 2.720 294 T HA -0.135 4.215 4.350 0.000 0.000 0.268 294 T C 1.831 176.538 174.700 0.013 0.000 1.037 294 T CA 1.292 63.397 62.100 0.008 0.000 1.144 294 T CB -0.357 68.513 68.868 0.003 0.000 0.864 294 T HN 0.295 nan 8.240 nan 0.000 0.444 295 L N 2.158 123.390 121.223 0.015 0.000 2.131 295 L HA -0.057 4.283 4.340 0.000 0.000 0.210 295 L C 1.860 178.744 176.870 0.023 0.000 1.092 295 L CA 2.184 57.036 54.840 0.020 0.000 0.759 295 L CB -1.244 40.832 42.059 0.028 0.000 0.903 295 L HN 0.460 nan 8.230 nan 0.000 0.435 296 T N -3.764 110.808 114.554 0.028 0.000 3.248 296 T HA 0.364 4.714 4.350 0.000 0.000 0.271 296 T C 1.037 175.758 174.700 0.036 0.000 1.005 296 T CA 0.130 62.249 62.100 0.032 0.000 0.902 296 T CB -0.325 68.569 68.868 0.044 0.000 1.102 296 T HN 0.522 nan 8.240 nan 0.000 0.548 297 G N 0.197 109.014 108.800 0.029 0.000 2.393 297 G HA2 0.138 4.098 3.960 0.000 0.000 0.299 297 G HA3 0.138 4.098 3.960 0.000 0.000 0.299 297 G C 0.380 175.305 174.900 0.042 0.000 0.990 297 G CA 0.006 45.125 45.100 0.032 0.000 1.118 297 G HN 1.139 nan 8.290 nan 0.000 0.513 298 G N -1.552 107.270 108.800 0.037 0.000 3.166 298 G HA2 0.924 4.884 3.960 0.000 0.000 0.267 298 G HA3 0.924 4.884 3.960 0.000 0.000 0.267 298 G C -0.662 174.251 174.900 0.023 0.000 1.256 298 G CA 0.308 45.431 45.100 0.038 0.000 0.859 298 G HN 0.841 nan 8.290 nan 0.000 0.590 299 T N -0.461 114.104 114.554 0.018 0.000 2.916 299 T HA 0.521 4.871 4.350 0.000 0.000 0.305 299 T C -0.638 174.065 174.700 0.005 0.000 1.119 299 T CA -0.369 61.736 62.100 0.009 0.000 1.008 299 T CB 1.962 70.834 68.868 0.006 0.000 1.129 299 T HN 0.425 nan 8.240 nan 0.000 0.480 300 V N 2.830 122.744 119.914 -0.000 0.000 2.583 300 V HA 0.386 4.506 4.120 0.000 0.000 0.287 300 V C 0.008 176.099 176.094 -0.004 0.000 1.051 300 V CA -0.438 61.859 62.300 -0.005 0.000 1.010 300 V CB 0.673 32.490 31.823 -0.010 0.000 0.988 300 V HN 0.721 nan 8.190 nan 0.000 0.478 301 I N 5.041 125.609 120.570 -0.003 0.000 2.412 301 I HA 0.331 4.501 4.170 0.000 0.000 0.279 301 I C 0.298 176.413 176.117 -0.003 0.000 1.063 301 I CA 0.064 61.363 61.300 -0.003 0.000 1.193 301 I CB 0.924 38.923 38.000 -0.001 0.000 1.370 301 I HN 0.725 nan 8.210 nan 0.000 0.479 302 S N 2.704 118.402 115.700 -0.003 0.000 2.621 302 S HA 0.455 4.925 4.470 0.000 0.000 0.302 302 S C 0.453 175.053 174.600 -0.001 0.000 1.093 302 S CA -0.832 57.367 58.200 -0.002 0.000 1.017 302 S CB 2.152 65.350 63.200 -0.004 0.000 1.077 302 S HN 0.554 nan 8.310 nan 0.000 0.517 303 E N 0.347 120.548 120.200 0.001 0.000 2.442 303 E HA -0.018 4.332 4.350 0.000 0.000 0.195 303 E C 1.063 177.663 176.600 0.001 0.000 1.030 303 E CA 0.326 56.727 56.400 0.002 0.000 0.869 303 E CB -0.026 29.676 29.700 0.004 0.000 0.857 303 E HN 0.747 nan 8.360 nan 0.000 0.505 304 E N 0.454 120.654 120.200 0.000 0.000 2.338 304 E HA -0.091 4.259 4.350 0.000 0.000 0.197 304 E C 1.411 178.010 176.600 -0.001 0.000 1.007 304 E CA 0.682 57.082 56.400 -0.000 0.000 0.849 304 E CB 0.152 29.851 29.700 -0.001 0.000 0.774 304 E HN 0.342 nan 8.360 nan 0.000 0.506 305 I N -0.921 119.649 120.570 -0.001 0.000 4.154 305 I HA 0.191 4.362 4.170 0.000 0.000 0.334 305 I C 0.877 176.993 176.117 -0.001 0.000 1.371 305 I CA 0.023 61.322 61.300 -0.002 0.000 1.110 305 I CB 0.998 38.996 38.000 -0.003 0.000 1.085 305 I HN 0.097 nan 8.210 nan 0.000 0.398 306 G N 2.159 110.959 108.800 -0.001 0.000 2.165 306 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 306 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 306 G C -0.012 174.887 174.900 -0.001 0.000 1.035 306 G CA -0.336 44.764 45.100 -0.000 0.000 0.744 306 G HN 0.240 nan 8.290 nan 0.000 0.501 307 M N 0.293 119.892 119.600 -0.001 0.000 2.300 307 M HA 0.519 4.999 4.480 0.000 0.000 0.348 307 M C 0.207 176.507 176.300 -0.001 0.000 1.151 307 M CA -0.212 55.087 55.300 -0.002 0.000 1.046 307 M CB 1.465 34.064 32.600 -0.002 0.000 1.647 307 M HN 0.219 nan 8.290 nan 0.000 0.451 308 E N 2.081 122.280 120.200 -0.002 0.000 2.227 308 E HA 0.325 4.675 4.350 0.000 0.000 0.268 308 E C 0.216 176.814 176.600 -0.003 0.000 0.907 308 E CA -0.553 55.846 56.400 -0.002 0.000 0.786 308 E CB 2.231 31.930 29.700 -0.002 0.000 1.191 308 E HN 0.684 nan 8.360 nan 0.000 0.411 309 L N 1.639 122.860 121.223 -0.002 0.000 2.456 309 L HA -0.148 4.192 4.340 0.000 0.000 0.224 309 L C 1.439 178.304 176.870 -0.008 0.000 1.148 309 L CA 0.915 55.753 54.840 -0.004 0.000 0.825 309 L CB -0.205 41.854 42.059 0.001 0.000 0.937 309 L HN 0.523 nan 8.230 nan 0.000 0.450 310 E N 0.353 120.549 120.200 -0.006 0.000 2.158 310 E HA -0.059 4.291 4.350 0.000 0.000 0.191 310 E C 0.653 177.246 176.600 -0.012 0.000 0.982 310 E CA 0.808 57.203 56.400 -0.008 0.000 0.823 310 E CB 0.123 29.819 29.700 -0.005 0.000 0.766 310 E HN 0.261 nan 8.360 nan 0.000 0.468 311 K N 0.728 121.121 120.400 -0.011 0.000 2.765 311 K HA 0.519 4.839 4.320 0.000 0.000 0.246 311 K C -0.921 175.670 176.600 -0.015 0.000 1.254 311 K CA -0.233 56.047 56.287 -0.012 0.000 1.219 311 K CB 0.943 33.438 32.500 -0.008 0.000 1.747 311 K HN -0.051 nan 8.250 nan 0.000 0.372 312 A N 1.123 123.930 122.820 -0.021 0.000 2.442 312 A HA 0.352 4.672 4.320 0.000 0.000 0.284 312 A C 0.224 177.782 177.584 -0.043 0.000 1.058 312 A CA -0.760 51.261 52.037 -0.027 0.000 0.738 312 A CB 0.735 19.721 19.000 -0.025 0.000 1.242 312 A HN 0.376 nan 8.150 nan 0.000 0.421 313 T N 0.068 114.594 114.554 -0.045 0.000 2.994 313 T HA 0.477 4.827 4.350 0.000 0.000 0.322 313 T C 1.083 175.721 174.700 -0.104 0.000 1.199 313 T CA -0.162 61.899 62.100 -0.065 0.000 0.945 313 T CB 0.035 68.876 68.868 -0.046 0.000 1.754 313 T HN 0.379 nan 8.240 nan 0.000 0.571 314 L N -0.014 121.130 121.223 -0.131 0.000 2.567 314 L HA 0.265 4.605 4.340 0.000 0.000 0.225 314 L C 2.766 179.579 176.870 -0.095 0.000 1.119 314 L CA 0.508 55.212 54.840 -0.226 0.000 0.871 314 L CB -0.362 41.515 42.059 -0.304 0.000 1.036 314 L HN 0.796 nan 8.230 nan 0.000 0.459 315 E N 0.529 120.707 120.200 -0.036 0.000 2.112 315 E HA -0.168 4.183 4.350 0.000 0.000 0.190 315 E C 0.947 177.558 176.600 0.018 0.000 0.979 315 E CA 0.755 57.162 56.400 0.011 0.000 0.814 315 E CB 0.331 30.036 29.700 0.007 0.000 0.762 315 E HN 0.395 nan 8.360 nan 0.000 0.460 316 D N 0.382 120.781 120.400 -0.002 0.000 2.363 316 D HA -0.005 4.635 4.640 0.000 0.000 0.226 316 D C -0.213 176.098 176.300 0.018 0.000 1.020 316 D CA 0.311 54.314 54.000 0.005 0.000 0.892 316 D CB 0.236 41.032 40.800 -0.006 0.000 0.900 316 D HN 0.117 nan 8.370 nan 0.000 0.531 317 L N 0.376 121.616 121.223 0.028 0.000 2.357 317 L HA 0.391 4.731 4.340 0.000 0.000 0.273 317 L C 1.290 178.243 176.870 0.138 0.000 1.080 317 L CA -0.507 54.376 54.840 0.072 0.000 0.803 317 L CB 1.423 43.508 42.059 0.044 0.000 1.174 317 L HN -0.175 nan 8.230 nan 0.000 0.443 318 G N 1.170 110.047 108.800 0.129 0.000 2.599 318 G HA2 0.478 4.438 3.960 0.000 0.000 0.264 318 G HA3 0.478 4.438 3.960 0.000 0.000 0.264 318 G C -0.982 174.006 174.900 0.146 0.000 1.200 318 G CA -0.169 44.999 45.100 0.113 0.000 0.896 318 G HN 0.603 nan 8.290 nan 0.000 0.536 319 Q N -1.010 118.833 119.800 0.072 0.000 2.403 319 Q HA 0.552 4.892 4.340 0.000 0.000 0.267 319 Q C -1.124 174.857 176.000 -0.032 0.000 0.991 319 Q CA -0.722 55.078 55.803 -0.005 0.000 0.906 319 Q CB 1.817 30.531 28.738 -0.041 0.000 1.422 319 Q HN 0.977 nan 8.270 nan 0.000 0.400 320 A N 2.556 125.339 122.820 -0.062 0.000 2.524 320 A HA 0.598 4.918 4.320 0.000 0.000 0.286 320 A C -0.830 176.711 177.584 -0.072 0.000 1.203 320 A CA -0.650 51.358 52.037 -0.048 0.000 0.736 320 A CB 1.600 20.587 19.000 -0.022 0.000 1.322 320 A HN 0.756 nan 8.150 nan 0.000 0.424 321 K N -0.496 119.873 120.400 -0.053 0.000 2.410 321 K HA 0.312 4.632 4.320 0.000 0.000 0.200 321 K C -0.025 176.548 176.600 -0.044 0.000 1.023 321 K CA 0.338 56.593 56.287 -0.054 0.000 1.149 321 K CB 0.331 32.806 32.500 -0.041 0.000 0.859 321 K HN 0.515 nan 8.250 nan 0.000 0.514 322 R N -0.042 120.434 120.500 -0.040 0.000 4.584 322 R HA 0.033 4.373 4.340 0.000 0.000 0.251 322 R C -2.184 174.098 176.300 -0.030 0.000 0.957 322 R CA -0.477 55.603 56.100 -0.032 0.000 1.195 322 R CB 0.712 30.997 30.300 -0.026 0.000 1.233 322 R HN -0.012 nan 8.270 nan 0.000 0.630 323 V N 0.217 120.115 119.914 -0.028 0.000 2.932 323 V HA 0.885 5.005 4.120 0.000 0.000 0.307 323 V C -1.229 174.845 176.094 -0.034 0.000 1.147 323 V CA -0.725 61.553 62.300 -0.036 0.000 0.951 323 V CB 2.201 34.005 31.823 -0.031 0.000 1.031 323 V HN 0.425 nan 8.190 nan 0.000 0.426 324 V N 4.549 124.432 119.914 -0.052 0.000 2.864 324 V HA 0.701 4.821 4.120 0.000 0.000 0.314 324 V C -0.356 175.699 176.094 -0.065 0.000 1.073 324 V CA -0.503 61.774 62.300 -0.039 0.000 0.956 324 V CB 1.972 33.774 31.823 -0.035 0.000 1.023 324 V HN 1.077 nan 8.190 nan 0.000 0.435 325 I N 0.193 120.747 120.570 -0.026 0.000 2.576 325 I HA 0.505 4.675 4.170 0.000 0.000 0.279 325 I C -0.115 175.992 176.117 -0.016 0.000 1.114 325 I CA -0.584 60.689 61.300 -0.045 0.000 1.076 325 I CB 1.170 39.162 38.000 -0.014 0.000 1.212 325 I HN 0.434 nan 8.210 nan 0.000 0.472 326 N N 4.607 123.250 118.700 -0.095 0.000 2.255 326 N HA 0.006 4.746 4.740 0.000 0.000 0.260 326 N C 1.052 176.291 175.510 -0.451 0.000 1.288 326 N CA -0.055 52.917 53.050 -0.130 0.000 0.894 326 N CB 0.750 39.173 38.487 -0.106 0.000 1.033 326 N HN 0.680 nan 8.380 nan 0.000 0.477 327 K N 0.371 120.496 120.400 -0.458 0.000 2.148 327 K HA -0.158 4.162 4.320 0.000 0.000 0.204 327 K C -0.316 175.909 176.600 -0.625 0.000 1.050 327 K CA 1.815 57.633 56.287 -0.782 0.000 0.942 327 K CB 0.002 32.355 32.500 -0.245 0.000 0.724 327 K HN 0.611 nan 8.250 nan 0.000 0.446 328 D N -1.106 119.095 120.400 -0.330 0.000 2.822 328 D HA 0.102 4.742 4.640 0.000 0.000 0.327 328 D C -1.138 175.084 176.300 -0.130 0.000 1.577 328 D CA -0.484 53.401 54.000 -0.192 0.000 0.785 328 D CB 0.863 41.599 40.800 -0.107 0.000 1.199 328 D HN -0.156 nan 8.370 nan 0.000 0.443 329 T N -0.111 114.342 114.554 -0.168 0.000 3.293 329 T HA 0.463 4.813 4.350 0.000 0.000 0.320 329 T C -0.420 174.149 174.700 -0.218 0.000 0.995 329 T CA -0.456 61.551 62.100 -0.154 0.000 1.041 329 T CB 1.928 70.727 68.868 -0.116 0.000 1.058 329 T HN -0.051 nan 8.240 nan 0.000 0.453 330 T N 1.751 116.088 114.554 -0.361 0.000 2.884 330 T HA 0.819 5.169 4.350 0.000 0.000 0.277 330 T C -0.048 174.335 174.700 -0.529 0.000 0.976 330 T CA -0.576 61.222 62.100 -0.504 0.000 0.956 330 T CB 1.480 69.817 68.868 -0.885 0.000 1.113 330 T HN 0.718 nan 8.240 nan 0.000 0.554 331 T N 0.859 115.144 114.554 -0.448 0.000 4.242 331 T HA 0.313 4.664 4.350 0.000 0.000 0.422 331 T C -1.608 172.990 174.700 -0.170 0.000 1.136 331 T CA -0.597 61.328 62.100 -0.291 0.000 1.071 331 T CB -0.190 68.568 68.868 -0.184 0.000 1.260 331 T HN 0.455 nan 8.240 nan 0.000 0.453 332 I N 5.769 126.271 120.570 -0.114 0.000 2.353 332 I HA 0.520 4.690 4.170 0.000 0.000 0.293 332 I C -0.000 176.100 176.117 -0.028 0.000 0.992 332 I CA -0.969 60.308 61.300 -0.039 0.000 1.268 332 I CB 1.459 39.473 38.000 0.024 0.000 1.387 332 I HN 0.565 nan 8.210 nan 0.000 0.478 333 I N 5.407 125.962 120.570 -0.026 0.000 2.389 333 I HA 0.216 4.386 4.170 0.000 0.000 0.288 333 I C -0.672 175.434 176.117 -0.018 0.000 0.999 333 I CA -0.516 60.770 61.300 -0.023 0.000 1.129 333 I CB 1.407 39.391 38.000 -0.028 0.000 1.288 333 I HN 0.613 nan 8.210 nan 0.000 0.444 334 D N 4.669 125.061 120.400 -0.013 0.000 4.867 334 D HA -0.116 4.524 4.640 0.000 0.000 0.238 334 D C -0.211 176.082 176.300 -0.012 0.000 1.114 334 D CA 1.186 55.179 54.000 -0.012 0.000 1.283 334 D CB 0.177 40.967 40.800 -0.016 0.000 0.739 334 D HN 0.812 nan 8.370 nan 0.000 0.371 335 G N 1.623 110.420 108.800 -0.004 0.000 2.454 335 G HA2 0.505 4.465 3.960 0.000 0.000 0.329 335 G HA3 0.505 4.465 3.960 0.000 0.000 0.329 335 G C 1.178 176.077 174.900 -0.002 0.000 1.177 335 G CA -0.414 44.685 45.100 -0.001 0.000 0.951 335 G HN 0.454 nan 8.290 nan 0.000 0.485 336 V N 1.189 121.103 119.914 -0.001 0.000 2.720 336 V HA -0.003 4.117 4.120 0.000 0.000 0.256 336 V C 2.174 178.273 176.094 0.008 0.000 1.082 336 V CA 1.114 63.415 62.300 0.002 0.000 1.101 336 V CB -1.258 30.570 31.823 0.007 0.000 0.693 336 V HN 0.847 nan 8.190 nan 0.000 0.479 337 G N 1.210 110.017 108.800 0.011 0.000 2.187 337 G HA2 -0.031 3.929 3.960 0.000 0.000 0.239 337 G HA3 -0.031 3.929 3.960 0.000 0.000 0.239 337 G C -0.072 174.832 174.900 0.007 0.000 1.200 337 G CA -0.088 45.019 45.100 0.011 0.000 0.888 337 G HN 0.582 nan 8.290 nan 0.000 0.482 338 E N 1.832 122.037 120.200 0.007 0.000 2.331 338 E HA 0.068 4.418 4.350 0.000 0.000 0.272 338 E C 0.670 177.272 176.600 0.004 0.000 1.036 338 E CA -0.234 56.169 56.400 0.005 0.000 0.864 338 E CB 1.343 31.047 29.700 0.006 0.000 1.035 338 E HN 0.654 nan 8.360 nan 0.000 0.408 339 E N 1.374 121.576 120.200 0.002 0.000 2.527 339 E HA -0.164 4.186 4.350 0.000 0.000 0.204 339 E C 0.969 177.570 176.600 0.001 0.000 1.132 339 E CA 0.222 56.623 56.400 0.001 0.000 0.905 339 E CB -0.005 29.695 29.700 0.000 0.000 0.875 339 E HN 0.502 nan 8.360 nan 0.000 0.548 340 A N 1.186 124.007 122.820 0.002 0.000 1.884 340 A HA 0.230 4.550 4.320 0.000 0.000 0.212 340 A C 2.293 179.878 177.584 0.001 0.000 1.265 340 A CA 0.746 52.784 52.037 0.001 0.000 0.626 340 A CB -0.405 18.597 19.000 0.002 0.000 0.943 340 A HN 0.280 nan 8.150 nan 0.000 0.466 341 A N -0.474 122.348 122.820 0.002 0.000 2.121 341 A HA 0.107 4.427 4.320 0.000 0.000 0.218 341 A C 1.960 179.545 177.584 0.001 0.000 1.154 341 A CA 1.165 53.203 52.037 0.002 0.000 0.679 341 A CB -0.555 18.447 19.000 0.003 0.000 0.795 341 A HN 0.493 nan 8.150 nan 0.000 0.458 342 I N -1.606 118.965 120.570 0.002 0.000 2.339 342 I HA -0.140 4.030 4.170 0.000 0.000 0.245 342 I C 2.550 178.666 176.117 -0.001 0.000 1.096 342 I CA 1.198 62.498 61.300 0.001 0.000 1.408 342 I CB -0.170 37.832 38.000 0.003 0.000 1.092 342 I HN 0.297 nan 8.210 nan 0.000 0.423 343 Q N 1.254 121.053 119.800 -0.001 0.000 2.364 343 Q HA -0.073 4.267 4.340 0.000 0.000 0.207 343 Q C 1.858 177.857 176.000 -0.003 0.000 0.970 343 Q CA 1.563 57.365 55.803 -0.002 0.000 0.888 343 Q CB -0.301 28.436 28.738 -0.002 0.000 0.951 343 Q HN 0.474 nan 8.270 nan 0.000 0.469 344 G N -0.574 108.224 108.800 -0.003 0.000 2.459 344 G HA2 -0.181 3.779 3.960 0.000 0.000 0.213 344 G HA3 -0.181 3.779 3.960 0.000 0.000 0.213 344 G C 1.519 176.416 174.900 -0.005 0.000 1.155 344 G CA 0.396 45.494 45.100 -0.003 0.000 0.811 344 G HN 0.280 nan 8.290 nan 0.000 0.534 345 R N 0.525 121.023 120.500 -0.005 0.000 2.115 345 R HA 0.030 4.370 4.340 0.000 0.000 0.230 345 R C 2.371 178.666 176.300 -0.009 0.000 1.111 345 R CA 1.238 57.334 56.100 -0.007 0.000 0.976 345 R CB -0.713 29.584 30.300 -0.006 0.000 0.870 345 R HN 0.208 nan 8.270 nan 0.000 0.445 346 V N 0.561 120.470 119.914 -0.007 0.000 2.427 346 V HA -0.137 3.983 4.120 0.000 0.000 0.248 346 V C 2.322 178.411 176.094 -0.009 0.000 1.051 346 V CA 1.771 64.066 62.300 -0.008 0.000 1.048 346 V CB -0.853 30.966 31.823 -0.006 0.000 0.666 346 V HN 0.510 nan 8.190 nan 0.000 0.456 347 A N -0.719 122.097 122.820 -0.008 0.000 1.933 347 A HA -0.268 4.052 4.320 0.000 0.000 0.218 347 A C 2.190 179.769 177.584 -0.009 0.000 1.175 347 A CA 1.801 53.833 52.037 -0.007 0.000 0.628 347 A CB -0.423 18.574 19.000 -0.006 0.000 0.814 347 A HN 0.622 nan 8.150 nan 0.000 0.444 348 Q N -0.643 119.151 119.800 -0.009 0.000 2.119 348 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 348 Q C 1.912 177.904 176.000 -0.014 0.000 0.972 348 Q CA 1.442 57.238 55.803 -0.011 0.000 0.847 348 Q CB -0.234 28.497 28.738 -0.011 0.000 0.903 348 Q HN 0.755 nan 8.270 nan 0.000 0.433 349 I N -0.165 120.395 120.570 -0.015 0.000 2.617 349 I HA -0.151 4.019 4.170 0.000 0.000 0.256 349 I C 2.365 178.471 176.117 -0.018 0.000 1.167 349 I CA 0.491 61.779 61.300 -0.019 0.000 1.469 349 I CB -0.101 37.886 38.000 -0.021 0.000 1.098 349 I HN 0.069 nan 8.210 nan 0.000 0.436 350 R N 0.909 121.400 120.500 -0.015 0.000 2.152 350 R HA -0.151 4.189 4.340 0.000 0.000 0.232 350 R C 2.202 178.494 176.300 -0.012 0.000 1.117 350 R CA 1.322 57.414 56.100 -0.013 0.000 0.981 350 R CB 0.019 30.313 30.300 -0.010 0.000 0.870 350 R HN 0.401 nan 8.270 nan 0.000 0.451 351 Q N -0.855 118.938 119.800 -0.012 0.000 2.250 351 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 351 Q C 1.749 177.741 176.000 -0.012 0.000 0.941 351 Q CA 0.508 56.304 55.803 -0.011 0.000 0.872 351 Q CB 0.395 29.128 28.738 -0.009 0.000 0.965 351 Q HN 0.373 nan 8.270 nan 0.000 0.480 352 Q N 0.390 120.180 119.800 -0.015 0.000 2.248 352 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 352 Q C 1.914 177.904 176.000 -0.018 0.000 0.984 352 Q CA 1.119 56.912 55.803 -0.018 0.000 0.875 352 Q CB -0.153 28.571 28.738 -0.024 0.000 0.910 352 Q HN 0.507 nan 8.270 nan 0.000 0.433 353 I N 0.715 121.275 120.570 -0.018 0.000 2.617 353 I HA -0.176 3.994 4.170 0.000 0.000 0.256 353 I C 2.003 178.113 176.117 -0.011 0.000 1.167 353 I CA 0.620 61.910 61.300 -0.017 0.000 1.469 353 I CB -0.190 37.799 38.000 -0.018 0.000 1.098 353 I HN 0.073 nan 8.210 nan 0.000 0.436 354 E N 1.478 121.672 120.200 -0.010 0.000 2.072 354 E HA -0.157 4.193 4.350 0.000 0.000 0.190 354 E C 1.180 177.776 176.600 -0.005 0.000 0.982 354 E CA 1.031 57.427 56.400 -0.007 0.000 0.803 354 E CB -0.297 29.400 29.700 -0.006 0.000 0.755 354 E HN 0.581 nan 8.360 nan 0.000 0.453 355 E N 1.132 121.329 120.200 -0.006 0.000 2.301 355 E HA 0.252 4.602 4.350 0.000 0.000 0.195 355 E C -0.236 176.362 176.600 -0.003 0.000 1.171 355 E CA -0.306 56.091 56.400 -0.004 0.000 1.142 355 E CB 0.228 29.925 29.700 -0.005 0.000 1.218 355 E HN 0.077 nan 8.360 nan 0.000 0.448 356 A N 1.243 124.061 122.820 -0.003 0.000 2.454 356 A HA 0.147 4.467 4.320 0.000 0.000 0.260 356 A C 1.259 178.846 177.584 0.005 0.000 1.106 356 A CA -0.188 51.849 52.037 -0.001 0.000 0.780 356 A CB 0.149 19.147 19.000 -0.003 0.000 1.044 356 A HN 0.281 nan 8.150 nan 0.000 0.498 357 T N -0.902 113.658 114.554 0.010 0.000 3.001 357 T HA 0.362 4.712 4.350 0.000 0.000 0.251 357 T C 0.650 175.362 174.700 0.021 0.000 1.040 357 T CA 0.591 62.699 62.100 0.013 0.000 0.985 357 T CB -0.048 68.827 68.868 0.012 0.000 1.011 357 T HN 0.782 nan 8.240 nan 0.000 0.509 358 S N -0.764 114.953 115.700 0.029 0.000 2.618 358 S HA 0.415 4.885 4.470 0.000 0.000 0.277 358 S C -0.394 174.238 174.600 0.053 0.000 1.138 358 S CA -0.580 57.648 58.200 0.046 0.000 0.844 358 S CB 1.700 64.940 63.200 0.067 0.000 1.127 358 S HN 0.061 nan 8.310 nan 0.000 0.474 359 D N 0.608 121.048 120.400 0.068 0.000 2.183 359 D HA -0.025 4.615 4.640 0.000 0.000 0.203 359 D C 1.198 177.557 176.300 0.098 0.000 0.969 359 D CA 1.114 55.154 54.000 0.067 0.000 0.842 359 D CB -0.121 40.719 40.800 0.066 0.000 0.957 359 D HN 0.579 nan 8.370 nan 0.000 0.484 360 Y N 2.157 122.454 120.300 -0.004 0.000 2.092 360 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 360 Y C 1.679 177.571 175.900 -0.013 0.000 1.126 360 Y CA 1.732 59.828 58.100 -0.006 0.000 1.111 360 Y CB -0.472 37.984 38.460 -0.006 0.000 0.987 360 Y HN -0.167 nan 8.280 nan 0.000 0.489 361 D N -0.434 120.013 120.400 0.078 0.000 2.220 361 D HA -0.240 4.400 4.640 0.000 0.000 0.198 361 D C 2.232 178.486 176.300 -0.077 0.000 1.001 361 D CA 1.703 55.689 54.000 -0.023 0.000 0.875 361 D CB -0.201 40.615 40.800 0.026 0.000 0.921 361 D HN 0.291 nan 8.370 nan 0.000 0.454 362 R N 0.392 120.862 120.500 -0.049 0.000 2.064 362 R HA -0.121 4.219 4.340 0.000 0.000 0.228 362 R C 1.957 178.205 176.300 -0.086 0.000 1.144 362 R CA 1.096 57.166 56.100 -0.050 0.000 0.932 362 R CB 0.075 30.363 30.300 -0.019 0.000 0.833 362 R HN 0.061 nan 8.270 nan 0.000 0.429 363 E N 1.176 121.313 120.200 -0.104 0.000 2.045 363 E HA -0.251 4.099 4.350 0.000 0.000 0.212 363 E C 1.668 178.172 176.600 -0.160 0.000 1.039 363 E CA 1.417 57.743 56.400 -0.123 0.000 0.860 363 E CB -0.340 29.273 29.700 -0.144 0.000 0.776 363 E HN 0.213 nan 8.360 nan 0.000 0.467 364 K N 0.605 120.842 120.400 -0.271 0.000 2.589 364 K HA -0.068 4.252 4.320 0.000 0.000 0.195 364 K C 2.045 178.555 176.600 -0.149 0.000 1.042 364 K CA 0.496 56.638 56.287 -0.242 0.000 0.940 364 K CB -0.267 32.015 32.500 -0.364 0.000 0.776 364 K HN 0.269 nan 8.250 nan 0.000 0.487 365 L N -0.628 120.525 121.223 -0.117 0.000 2.425 365 L HA 0.023 4.363 4.340 0.000 0.000 0.215 365 L C 2.046 178.882 176.870 -0.057 0.000 1.065 365 L CA 0.257 55.050 54.840 -0.078 0.000 0.842 365 L CB -0.067 41.953 42.059 -0.065 0.000 1.033 365 L HN 0.098 nan 8.230 nan 0.000 0.474 366 Q N 0.075 119.841 119.800 -0.056 0.000 2.297 366 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 366 Q C 1.664 177.643 176.000 -0.036 0.000 0.962 366 Q CA 0.949 56.728 55.803 -0.039 0.000 0.879 366 Q CB 0.228 28.945 28.738 -0.035 0.000 0.947 366 Q HN 0.501 nan 8.270 nan 0.000 0.462 367 E N 0.525 120.697 120.200 -0.047 0.000 2.051 367 E HA -0.070 4.280 4.350 0.000 0.000 0.189 367 E C 2.012 178.596 176.600 -0.027 0.000 0.979 367 E CA 0.276 56.655 56.400 -0.035 0.000 0.803 367 E CB 0.113 29.786 29.700 -0.045 0.000 0.761 367 E HN 0.177 nan 8.360 nan 0.000 0.451 368 R N 0.716 121.193 120.500 -0.038 0.000 2.105 368 R HA -0.151 4.189 4.340 0.000 0.000 0.239 368 R C 2.564 178.853 176.300 -0.019 0.000 1.135 368 R CA 1.652 57.734 56.100 -0.030 0.000 0.967 368 R CB -0.381 29.893 30.300 -0.044 0.000 0.861 368 R HN 0.206 nan 8.270 nan 0.000 0.442 369 V N -2.480 117.421 119.914 -0.021 0.000 2.302 369 V HA -0.022 4.098 4.120 0.000 0.000 0.243 369 V C 2.353 178.442 176.094 -0.009 0.000 1.036 369 V CA 1.445 63.736 62.300 -0.015 0.000 1.020 369 V CB -1.227 30.586 31.823 -0.017 0.000 0.657 369 V HN 0.211 nan 8.190 nan 0.000 0.453 370 A N 1.054 123.868 122.820 -0.010 0.000 1.859 370 A HA -0.317 4.003 4.320 0.000 0.000 0.218 370 A C 2.321 179.905 177.584 -0.000 0.000 1.209 370 A CA 2.899 54.932 52.037 -0.006 0.000 0.639 370 A CB -0.922 18.073 19.000 -0.008 0.000 0.835 370 A HN 0.620 nan 8.150 nan 0.000 0.450 371 K N -1.371 119.032 120.400 0.005 0.000 2.218 371 K HA -0.127 4.193 4.320 0.000 0.000 0.205 371 K C 1.719 178.329 176.600 0.017 0.000 1.046 371 K CA 1.431 57.728 56.287 0.016 0.000 0.933 371 K CB -0.244 32.277 32.500 0.034 0.000 0.728 371 K HN 0.404 nan 8.250 nan 0.000 0.454 372 L N -0.783 120.447 121.223 0.011 0.000 2.477 372 L HA 0.118 4.458 4.340 0.000 0.000 0.220 372 L C 1.712 178.585 176.870 0.004 0.000 1.106 372 L CA 0.771 55.617 54.840 0.010 0.000 0.851 372 L CB 0.251 42.313 42.059 0.005 0.000 0.994 372 L HN 0.027 nan 8.230 nan 0.000 0.462 373 A N -1.296 121.524 122.820 0.001 0.000 1.963 373 A HA 0.340 4.660 4.320 0.000 0.000 0.207 373 A C 1.820 179.403 177.584 -0.002 0.000 1.243 373 A CA 0.527 52.563 52.037 -0.002 0.000 0.728 373 A CB -0.683 18.314 19.000 -0.004 0.000 0.895 373 A HN 0.321 nan 8.150 nan 0.000 0.467 374 G N 0.226 109.024 108.800 -0.003 0.000 3.474 374 G HA2 0.418 4.379 3.960 0.000 0.000 0.269 374 G HA3 0.418 4.379 3.960 0.000 0.000 0.269 374 G C 1.046 175.943 174.900 -0.005 0.000 1.339 374 G CA 0.615 45.712 45.100 -0.005 0.000 1.258 374 G HN 0.787 nan 8.290 nan 0.000 0.560 375 G N 0.201 109.000 108.800 -0.003 0.000 3.304 375 G HA2 -0.226 3.734 3.960 0.000 0.000 0.859 375 G HA3 -0.226 3.734 3.960 0.000 0.000 0.859 375 G C 0.145 175.040 174.900 -0.008 0.000 0.958 375 G CA 1.088 46.186 45.100 -0.003 0.000 0.765 375 G HN 0.958 nan 8.290 nan 0.000 1.149 376 V N -0.623 119.284 119.914 -0.011 0.000 2.971 376 V HA 0.704 4.824 4.120 0.000 0.000 0.309 376 V C 0.369 176.452 176.094 -0.018 0.000 1.130 376 V CA -0.391 61.898 62.300 -0.018 0.000 0.964 376 V CB 1.690 33.500 31.823 -0.022 0.000 1.029 376 V HN 1.426 nan 8.190 nan 0.000 0.427 377 A N 2.636 125.443 122.820 -0.021 0.000 2.301 377 A HA 0.796 5.116 4.320 0.000 0.000 0.298 377 A C -0.686 176.885 177.584 -0.021 0.000 1.185 377 A CA -0.427 51.598 52.037 -0.020 0.000 0.830 377 A CB 1.048 20.035 19.000 -0.021 0.000 1.112 377 A HN 0.793 nan 8.150 nan 0.000 0.508 378 V N 4.621 124.525 119.914 -0.017 0.000 2.443 378 V HA 0.316 4.436 4.120 0.000 0.000 0.293 378 V C -0.533 175.554 176.094 -0.012 0.000 1.021 378 V CA -0.112 62.179 62.300 -0.015 0.000 0.848 378 V CB 1.257 33.072 31.823 -0.014 0.000 0.998 378 V HN 0.751 nan 8.190 nan 0.000 0.424 379 I N 5.550 126.113 120.570 -0.011 0.000 2.328 379 I HA 0.410 4.580 4.170 0.000 0.000 0.287 379 I C 0.114 176.228 176.117 -0.006 0.000 1.012 379 I CA -0.541 60.755 61.300 -0.008 0.000 1.195 379 I CB 1.194 39.190 38.000 -0.008 0.000 1.350 379 I HN 0.441 nan 8.210 nan 0.000 0.464 380 K N 6.175 126.572 120.400 -0.005 0.000 2.266 380 K HA 0.369 4.689 4.320 0.000 0.000 0.274 380 K C -0.280 176.319 176.600 -0.002 0.000 1.090 380 K CA -0.573 55.712 56.287 -0.003 0.000 0.925 380 K CB 1.239 33.737 32.500 -0.004 0.000 1.225 380 K HN 0.343 nan 8.250 nan 0.000 0.458 381 V N 2.430 122.344 119.914 0.000 0.000 3.083 381 V HA -0.135 3.985 4.120 0.000 0.000 0.303 381 V C 1.663 177.757 176.094 0.001 0.000 1.151 381 V CA 0.508 62.809 62.300 0.002 0.000 1.275 381 V CB 0.118 31.943 31.823 0.004 0.000 0.950 381 V HN 0.952 nan 8.190 nan 0.000 0.506 382 G N 1.239 110.039 108.800 0.001 0.000 2.393 382 G HA2 0.515 4.475 3.960 0.000 0.000 0.268 382 G HA3 0.515 4.475 3.960 0.000 0.000 0.268 382 G C 0.120 175.021 174.900 0.002 0.000 1.472 382 G CA 0.467 45.568 45.100 0.001 0.000 1.059 382 G HN 1.377 nan 8.290 nan 0.000 0.555 383 A N -3.528 119.292 122.820 0.002 0.000 5.519 383 A HA 0.839 5.159 4.320 0.000 0.000 0.158 383 A C 0.064 177.649 177.584 0.002 0.000 0.860 383 A CA 0.756 52.794 52.037 0.002 0.000 1.134 383 A CB -0.303 18.698 19.000 0.001 0.000 2.248 383 A HN 2.574 nan 8.150 nan 0.000 1.056 384 A N -0.601 122.220 122.820 0.002 0.000 3.033 384 A HA 0.575 4.895 4.320 0.000 0.000 0.262 384 A C 1.021 178.606 177.584 0.002 0.000 1.301 384 A CA 1.167 53.204 52.037 0.002 0.000 0.727 384 A CB -2.617 16.384 19.000 0.001 0.000 1.094 384 A HN 3.570 nan 8.150 nan 0.000 0.374 385 T N -2.134 112.421 114.554 0.002 0.000 0.541 385 T HA -0.088 4.262 4.350 0.000 0.000 0.774 385 T C 0.385 175.087 174.700 0.003 0.000 0.992 385 T CA 1.515 63.616 62.100 0.002 0.000 4.077 385 T CB -1.042 67.828 68.868 0.002 0.000 2.303 385 T HN 1.903 nan 8.240 nan 0.000 0.398 386 E N 0.985 121.187 120.200 0.003 0.000 2.085 386 E HA -0.128 4.222 4.350 0.000 0.000 0.194 386 E C 2.189 178.791 176.600 0.004 0.000 0.994 386 E CA 2.081 58.483 56.400 0.004 0.000 0.801 386 E CB -0.183 29.520 29.700 0.004 0.000 0.743 386 E HN 0.646 nan 8.360 nan 0.000 0.453 387 V N 1.366 121.282 119.914 0.004 0.000 2.332 387 V HA -0.275 3.845 4.120 0.000 0.000 0.248 387 V C 2.079 178.175 176.094 0.005 0.000 1.055 387 V CA 2.271 64.573 62.300 0.005 0.000 1.038 387 V CB -0.535 31.291 31.823 0.004 0.000 0.651 387 V HN 0.311 nan 8.190 nan 0.000 0.450 388 E N -0.783 119.420 120.200 0.004 0.000 2.158 388 E HA -0.142 4.208 4.350 0.000 0.000 0.191 388 E C 2.192 178.795 176.600 0.004 0.000 0.982 388 E CA 0.896 57.298 56.400 0.004 0.000 0.823 388 E CB -0.200 29.502 29.700 0.003 0.000 0.766 388 E HN 0.421 nan 8.360 nan 0.000 0.468 389 M N 1.246 120.848 119.600 0.004 0.000 2.117 389 M HA -0.142 4.338 4.480 0.000 0.000 0.262 389 M C 1.558 177.861 176.300 0.006 0.000 1.065 389 M CA 1.510 56.813 55.300 0.004 0.000 1.114 389 M CB -0.137 32.465 32.600 0.004 0.000 1.361 389 M HN -0.148 nan 8.290 nan 0.000 0.408 390 K N 0.132 120.535 120.400 0.006 0.000 2.439 390 K HA -0.106 4.214 4.320 0.000 0.000 0.197 390 K C 1.735 178.340 176.600 0.008 0.000 1.041 390 K CA 0.749 57.041 56.287 0.008 0.000 0.970 390 K CB -0.189 32.316 32.500 0.008 0.000 0.773 390 K HN 0.594 nan 8.250 nan 0.000 0.479 391 E N 0.964 121.168 120.200 0.007 0.000 2.127 391 E HA -0.073 4.277 4.350 0.000 0.000 0.191 391 E C 1.874 178.478 176.600 0.008 0.000 0.964 391 E CA 0.458 56.862 56.400 0.007 0.000 0.832 391 E CB 0.283 29.987 29.700 0.006 0.000 0.790 391 E HN 0.077 nan 8.360 nan 0.000 0.465 392 K N 1.162 121.566 120.400 0.007 0.000 2.062 392 K HA -0.153 4.167 4.320 0.000 0.000 0.205 392 K C 2.238 178.844 176.600 0.010 0.000 1.051 392 K CA 1.163 57.454 56.287 0.008 0.000 0.941 392 K CB 0.016 32.520 32.500 0.006 0.000 0.719 392 K HN -0.088 nan 8.250 nan 0.000 0.440 393 K N 0.372 120.778 120.400 0.010 0.000 2.059 393 K HA -0.224 4.096 4.320 0.000 0.000 0.212 393 K C 1.905 178.515 176.600 0.017 0.000 1.050 393 K CA 1.612 57.906 56.287 0.012 0.000 0.927 393 K CB -0.223 32.284 32.500 0.011 0.000 0.714 393 K HN 0.211 nan 8.250 nan 0.000 0.447 394 A N 1.467 124.297 122.820 0.016 0.000 1.845 394 A HA -0.165 4.155 4.320 0.000 0.000 0.215 394 A C 2.063 179.659 177.584 0.021 0.000 1.195 394 A CA 1.685 53.733 52.037 0.018 0.000 0.616 394 A CB -0.608 18.400 19.000 0.013 0.000 0.832 394 A HN 0.384 nan 8.150 nan 0.000 0.443 395 R N -0.640 119.869 120.500 0.016 0.000 2.211 395 R HA -0.105 4.235 4.340 0.000 0.000 0.240 395 R C 1.909 178.223 176.300 0.023 0.000 1.144 395 R CA 1.292 57.402 56.100 0.017 0.000 0.992 395 R CB -0.574 29.733 30.300 0.012 0.000 0.869 395 R HN 0.427 nan 8.270 nan 0.000 0.462 396 V N 0.974 120.902 119.914 0.023 0.000 2.283 396 V HA -0.199 3.921 4.120 0.000 0.000 0.243 396 V C 1.988 178.106 176.094 0.040 0.000 1.039 396 V CA 1.698 64.012 62.300 0.024 0.000 1.016 396 V CB -0.336 31.497 31.823 0.017 0.000 0.650 396 V HN 0.313 nan 8.190 nan 0.000 0.449 397 E N 0.473 120.704 120.200 0.052 0.000 2.049 397 E HA -0.268 4.082 4.350 0.000 0.000 0.198 397 E C 2.305 178.993 176.600 0.147 0.000 1.007 397 E CA 1.564 58.022 56.400 0.097 0.000 0.809 397 E CB -0.427 29.332 29.700 0.098 0.000 0.749 397 E HN 0.581 nan 8.360 nan 0.000 0.450 398 A N 1.389 124.263 122.820 0.089 0.000 1.908 398 A HA -0.195 4.125 4.320 0.000 0.000 0.218 398 A C 2.355 179.993 177.584 0.090 0.000 1.181 398 A CA 1.987 54.066 52.037 0.069 0.000 0.627 398 A CB -0.777 18.237 19.000 0.024 0.000 0.818 398 A HN 0.318 nan 8.150 nan 0.000 0.445 399 A N -0.279 122.579 122.820 0.064 0.000 1.832 399 A HA 0.014 4.334 4.320 0.000 0.000 0.214 399 A C 2.127 179.745 177.584 0.057 0.000 1.200 399 A CA 1.739 53.806 52.037 0.050 0.000 0.610 399 A CB -0.948 18.070 19.000 0.030 0.000 0.842 399 A HN 0.970 nan 8.150 nan 0.000 0.444 400 L N -0.297 120.952 121.223 0.044 0.000 2.010 400 L HA -0.296 4.044 4.340 0.000 0.000 0.219 400 L C 2.265 179.141 176.870 0.011 0.000 1.077 400 L CA 2.824 57.670 54.840 0.011 0.000 0.773 400 L CB -1.207 40.843 42.059 -0.016 0.000 0.892 400 L HN 0.577 nan 8.230 nan 0.000 0.436 401 H N -0.140 118.930 119.070 -0.001 0.000 2.355 401 H HA -0.205 4.351 4.556 0.000 0.000 0.293 401 H C 2.083 177.413 175.328 0.003 0.000 1.060 401 H CA 2.250 58.298 56.048 0.000 0.000 1.167 401 H CB -0.637 29.126 29.762 0.002 0.000 1.376 401 H HN 0.529 nan 8.280 nan 0.000 0.549 402 A N 0.009 122.933 122.820 0.173 0.000 1.997 402 A HA -0.229 4.091 4.320 0.000 0.000 0.221 402 A C 2.683 180.302 177.584 0.057 0.000 1.172 402 A CA 2.379 54.472 52.037 0.093 0.000 0.645 402 A CB -1.040 17.998 19.000 0.062 0.000 0.813 402 A HN 0.527 nan 8.150 nan 0.000 0.454 403 T N -0.926 113.654 114.554 0.044 0.000 2.643 403 T HA -0.143 4.207 4.350 0.000 0.000 0.264 403 T C 2.172 176.880 174.700 0.013 0.000 1.045 403 T CA 1.333 63.446 62.100 0.021 0.000 1.155 403 T CB -0.269 68.605 68.868 0.011 0.000 0.863 403 T HN 0.363 nan 8.240 nan 0.000 0.420 404 R N 1.277 121.776 120.500 -0.001 0.000 2.134 404 R HA -0.102 4.238 4.340 0.000 0.000 0.248 404 R C 2.402 178.705 176.300 0.006 0.000 1.143 404 R CA 1.934 58.026 56.100 -0.013 0.000 0.957 404 R CB -1.200 29.071 30.300 -0.048 0.000 0.867 404 R HN 0.450 nan 8.270 nan 0.000 0.441 405 A N -0.503 122.332 122.820 0.026 0.000 2.216 405 A HA 0.075 4.395 4.320 0.000 0.000 0.214 405 A C 2.057 179.654 177.584 0.023 0.000 1.160 405 A CA 1.478 53.534 52.037 0.033 0.000 0.725 405 A CB -0.247 18.785 19.000 0.054 0.000 0.784 405 A HN 0.422 nan 8.150 nan 0.000 0.472 406 A N -0.908 121.923 122.820 0.019 0.000 1.942 406 A HA 0.225 4.545 4.320 0.000 0.000 0.209 406 A C 2.018 179.608 177.584 0.010 0.000 1.214 406 A CA 1.009 53.055 52.037 0.015 0.000 0.686 406 A CB -0.593 18.416 19.000 0.015 0.000 0.871 406 A HN 0.282 nan 8.150 nan 0.000 0.460 407 V N 0.704 120.622 119.914 0.007 0.000 2.324 407 V HA -0.321 3.799 4.120 0.000 0.000 0.250 407 V C 2.394 178.490 176.094 0.003 0.000 1.060 407 V CA 2.499 64.801 62.300 0.003 0.000 1.042 407 V CB -0.869 30.953 31.823 -0.001 0.000 0.650 407 V HN 0.616 nan 8.190 nan 0.000 0.450 408 E N -0.043 120.159 120.200 0.005 0.000 2.006 408 E HA -0.156 4.194 4.350 0.000 0.000 0.192 408 E C 1.449 178.052 176.600 0.005 0.000 0.993 408 E CA 1.330 57.733 56.400 0.005 0.000 0.808 408 E CB -0.038 29.666 29.700 0.007 0.000 0.764 408 E HN 0.654 nan 8.360 nan 0.000 0.449 409 E N -0.083 120.121 120.200 0.006 0.000 2.736 409 E HA 0.258 4.608 4.350 0.000 0.000 0.208 409 E C 0.058 176.661 176.600 0.006 0.000 0.996 409 E CA -0.047 56.356 56.400 0.004 0.000 1.104 409 E CB 1.144 30.845 29.700 0.002 0.000 1.111 409 E HN 0.330 nan 8.360 nan 0.000 0.455 410 G N 0.967 109.772 108.800 0.007 0.000 2.645 410 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 410 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 410 G C -0.192 174.714 174.900 0.011 0.000 1.331 410 G CA -0.276 44.829 45.100 0.008 0.000 0.890 410 G HN 0.651 nan 8.290 nan 0.000 0.572 411 V N -3.115 116.806 119.914 0.012 0.000 3.114 411 V HA 0.975 5.096 4.120 0.000 0.000 0.308 411 V C -0.108 175.995 176.094 0.015 0.000 1.168 411 V CA 0.400 62.708 62.300 0.014 0.000 1.015 411 V CB 1.491 33.323 31.823 0.014 0.000 1.050 411 V HN 2.642 nan 8.190 nan 0.000 0.433 412 V N 1.960 121.883 119.914 0.016 0.000 3.178 412 V HA 0.895 5.015 4.120 0.000 0.000 0.302 412 V C 0.438 176.544 176.094 0.020 0.000 1.262 412 V CA -0.270 62.041 62.300 0.018 0.000 1.030 412 V CB 1.835 33.668 31.823 0.016 0.000 1.074 412 V HN 2.683 nan 8.190 nan 0.000 0.438 413 A N 3.470 126.305 122.820 0.025 0.000 2.500 413 A HA 0.415 4.735 4.320 0.000 0.000 0.281 413 A C 1.052 178.650 177.584 0.023 0.000 1.092 413 A CA 1.103 53.156 52.037 0.028 0.000 0.909 413 A CB -1.338 17.683 19.000 0.036 0.000 0.958 413 A HN 2.104 nan 8.150 nan 0.000 0.535 414 G N 1.416 110.228 108.800 0.020 0.000 2.485 414 G HA2 0.517 4.477 3.960 0.000 0.000 0.260 414 G HA3 0.517 4.477 3.960 0.000 0.000 0.260 414 G C 1.243 176.154 174.900 0.018 0.000 1.459 414 G CA -0.069 45.041 45.100 0.017 0.000 1.060 414 G HN 2.214 nan 8.290 nan 0.000 0.546 415 G N -2.232 106.577 108.800 0.016 0.000 2.249 415 G HA2 0.229 4.189 3.960 0.000 0.000 0.273 415 G HA3 0.229 4.189 3.960 0.000 0.000 0.273 415 G C 1.495 176.404 174.900 0.015 0.000 1.036 415 G CA 1.159 46.270 45.100 0.018 0.000 0.824 415 G HN 2.482 nan 8.290 nan 0.000 0.504 416 G N -2.823 105.982 108.800 0.009 0.000 2.253 416 G HA2 -0.182 3.778 3.960 0.000 0.000 0.251 416 G HA3 -0.182 3.778 3.960 0.000 0.000 0.251 416 G C 1.937 176.839 174.900 0.005 0.000 0.998 416 G CA 1.830 46.931 45.100 0.002 0.000 0.621 416 G HN 2.053 nan 8.290 nan 0.000 0.524 417 V N -0.913 119.009 119.914 0.013 0.000 2.283 417 V HA 0.298 4.418 4.120 0.000 0.000 0.243 417 V C 3.097 179.203 176.094 0.020 0.000 1.039 417 V CA 2.297 64.607 62.300 0.017 0.000 1.016 417 V CB -1.756 30.081 31.823 0.023 0.000 0.650 417 V HN 1.719 nan 8.190 nan 0.000 0.449 418 A N 1.565 124.398 122.820 0.020 0.000 1.899 418 A HA -0.305 4.015 4.320 0.000 0.000 0.230 418 A C 2.278 179.872 177.584 0.016 0.000 1.593 418 A CA 3.226 55.275 52.037 0.019 0.000 0.728 418 A CB -1.152 17.857 19.000 0.015 0.000 0.848 418 A HN 0.634 nan 8.150 nan 0.000 0.490 419 L N -0.997 120.233 121.223 0.012 0.000 2.005 419 L HA -0.158 4.182 4.340 0.000 0.000 0.207 419 L C 2.615 179.491 176.870 0.011 0.000 1.072 419 L CA 1.641 56.487 54.840 0.009 0.000 0.744 419 L CB -0.777 41.286 42.059 0.006 0.000 0.895 419 L HN 0.442 nan 8.230 nan 0.000 0.433 420 I N -0.282 120.295 120.570 0.011 0.000 2.315 420 I HA -0.307 3.863 4.170 0.000 0.000 0.251 420 I C 2.811 178.941 176.117 0.021 0.000 1.125 420 I CA 0.935 62.243 61.300 0.013 0.000 1.392 420 I CB -0.444 37.563 38.000 0.012 0.000 1.065 420 I HN 0.286 nan 8.210 nan 0.000 0.424 421 R N 1.457 121.973 120.500 0.026 0.000 2.082 421 R HA -0.105 4.235 4.340 0.000 0.000 0.228 421 R C 2.199 178.514 176.300 0.025 0.000 1.140 421 R CA 1.836 57.956 56.100 0.033 0.000 0.920 421 R CB -1.109 29.214 30.300 0.038 0.000 0.828 421 R HN 0.092 nan 8.270 nan 0.000 0.430 422 V N 1.307 121.233 119.914 0.019 0.000 2.218 422 V HA -0.346 3.774 4.120 0.000 0.000 0.251 422 V C 2.276 178.378 176.094 0.012 0.000 1.057 422 V CA 2.598 64.907 62.300 0.014 0.000 1.022 422 V CB -1.259 30.570 31.823 0.010 0.000 0.645 422 V HN 0.622 nan 8.190 nan 0.000 0.451 423 A N 0.238 123.064 122.820 0.010 0.000 2.245 423 A HA -0.186 4.134 4.320 0.000 0.000 0.217 423 A C 2.323 179.913 177.584 0.011 0.000 1.171 423 A CA 2.067 54.109 52.037 0.009 0.000 0.688 423 A CB -0.617 18.387 19.000 0.007 0.000 0.781 423 A HN 0.799 nan 8.150 nan 0.000 0.479 424 S N -1.088 114.621 115.700 0.015 0.000 2.486 424 S HA 0.060 4.530 4.470 0.000 0.000 0.220 424 S C 1.651 176.259 174.600 0.014 0.000 1.011 424 S CA 0.669 58.879 58.200 0.016 0.000 0.921 424 S CB -0.007 63.207 63.200 0.024 0.000 0.785 424 S HN 0.619 nan 8.310 nan 0.000 0.517 425 K N 1.404 121.813 120.400 0.014 0.000 2.067 425 K HA 0.271 4.591 4.320 0.000 0.000 0.203 425 K C 1.268 177.873 176.600 0.008 0.000 1.048 425 K CA 0.738 57.032 56.287 0.011 0.000 0.954 425 K CB -0.423 32.084 32.500 0.011 0.000 0.737 425 K HN 0.303 nan 8.250 nan 0.000 0.444 426 L N 1.692 122.919 121.223 0.007 0.000 2.885 426 L HA -0.037 4.303 4.340 0.000 0.000 0.258 426 L C 1.755 178.627 176.870 0.004 0.000 1.146 426 L CA -0.314 54.528 54.840 0.005 0.000 0.922 426 L CB -0.712 41.349 42.059 0.004 0.000 1.138 426 L HN 0.194 nan 8.230 nan 0.000 0.431 427 A N -0.639 122.184 122.820 0.005 0.000 2.172 427 A HA -0.145 4.175 4.320 0.000 0.000 0.216 427 A C 1.743 179.328 177.584 0.003 0.000 1.154 427 A CA 1.215 53.255 52.037 0.004 0.000 0.701 427 A CB -0.169 18.834 19.000 0.005 0.000 0.789 427 A HN 0.392 nan 8.150 nan 0.000 0.465 428 D N -1.224 119.177 120.400 0.003 0.000 2.389 428 D HA 0.105 4.745 4.640 0.000 0.000 0.206 428 D C 0.310 176.611 176.300 0.001 0.000 1.055 428 D CA -0.231 53.771 54.000 0.002 0.000 0.856 428 D CB 0.046 40.847 40.800 0.002 0.000 0.957 428 D HN 0.346 nan 8.370 nan 0.000 0.509 429 L N 2.271 123.495 121.223 0.001 0.000 2.578 429 L HA 0.006 4.346 4.340 0.000 0.000 0.279 429 L C 0.186 177.056 176.870 0.001 0.000 1.227 429 L CA 0.776 55.616 54.840 0.001 0.000 0.900 429 L CB 0.054 42.113 42.059 0.001 0.000 1.144 429 L HN -0.159 nan 8.230 nan 0.000 0.496 430 R N 3.113 123.613 120.500 0.000 0.000 2.817 430 R HA 0.725 5.065 4.340 0.000 0.000 0.268 430 R C -0.265 176.034 176.300 -0.001 0.000 1.027 430 R CA -0.349 55.751 56.100 -0.000 0.000 0.928 430 R CB 1.481 31.781 30.300 -0.000 0.000 1.228 430 R HN 0.790 nan 8.270 nan 0.000 0.469 431 G N -0.375 108.424 108.800 -0.001 0.000 3.212 431 G HA2 0.229 4.190 3.960 0.000 0.000 0.188 431 G HA3 0.229 4.190 3.960 0.000 0.000 0.188 431 G C 0.019 174.918 174.900 -0.001 0.000 1.254 431 G CA -0.200 44.899 45.100 -0.001 0.000 0.957 431 G HN 0.411 nan 8.290 nan 0.000 0.596 432 Q N -0.399 119.400 119.800 -0.001 0.000 2.204 432 Q HA 0.104 4.444 4.340 0.000 0.000 0.198 432 Q C -0.064 175.935 176.000 -0.002 0.000 0.946 432 Q CA 0.737 56.539 55.803 -0.002 0.000 0.859 432 Q CB 0.120 28.857 28.738 -0.002 0.000 0.946 432 Q HN 0.589 nan 8.270 nan 0.000 0.474 433 N N -1.522 117.177 118.700 -0.002 0.000 2.321 433 N HA 0.401 5.141 4.740 0.000 0.000 0.290 433 N C -0.049 175.460 175.510 -0.002 0.000 1.212 433 N CA -0.024 53.025 53.050 -0.002 0.000 0.767 433 N CB 0.733 39.218 38.487 -0.002 0.000 1.494 433 N HN -0.070 nan 8.380 nan 0.000 0.479 434 A N 0.462 123.281 122.820 -0.002 0.000 1.915 434 A HA -0.257 4.063 4.320 0.000 0.000 0.220 434 A C 1.035 178.618 177.584 -0.001 0.000 1.198 434 A CA 2.078 54.114 52.037 -0.001 0.000 0.647 434 A CB -0.999 18.000 19.000 -0.001 0.000 0.825 434 A HN 0.758 nan 8.150 nan 0.000 0.456 435 D N -1.198 119.201 120.400 -0.002 0.000 2.411 435 D HA -0.068 4.572 4.640 0.000 0.000 0.226 435 D C 1.675 177.974 176.300 -0.002 0.000 0.988 435 D CA 1.021 55.020 54.000 -0.002 0.000 0.938 435 D CB -0.045 40.754 40.800 -0.002 0.000 0.883 435 D HN 0.734 nan 8.370 nan 0.000 0.525 436 Q N -0.999 118.800 119.800 -0.001 0.000 2.342 436 Q HA 0.093 4.434 4.340 0.000 0.000 0.261 436 Q C 1.382 177.382 176.000 -0.001 0.000 0.841 436 Q CA -0.217 55.585 55.803 -0.001 0.000 0.969 436 Q CB 0.536 29.273 28.738 -0.001 0.000 1.136 436 Q HN 0.031 nan 8.270 nan 0.000 0.528 437 N N 0.140 118.839 118.700 -0.001 0.000 2.188 437 N HA -0.118 4.622 4.740 0.000 0.000 0.184 437 N C 1.665 177.175 175.510 -0.000 0.000 1.018 437 N CA 1.039 54.089 53.050 -0.000 0.000 0.858 437 N CB 0.040 38.527 38.487 -0.000 0.000 0.989 437 N HN 0.045 nan 8.380 nan 0.000 0.426 438 V N 0.686 120.599 119.914 -0.000 0.000 2.453 438 V HA -0.063 4.057 4.120 0.000 0.000 0.247 438 V C 2.301 178.395 176.094 0.000 0.000 1.048 438 V CA 1.717 64.017 62.300 0.000 0.000 1.049 438 V CB -1.002 30.821 31.823 -0.000 0.000 0.672 438 V HN 0.315 nan 8.190 nan 0.000 0.457 439 G N -0.486 108.314 108.800 0.000 0.000 2.535 439 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 439 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 439 G C 1.390 176.291 174.900 0.001 0.000 1.122 439 G CA 0.777 45.878 45.100 0.000 0.000 0.769 439 G HN 0.512 nan 8.290 nan 0.000 0.549 440 I N -0.543 120.027 120.570 0.000 0.000 2.726 440 I HA 0.049 4.219 4.170 0.000 0.000 0.243 440 I C 2.394 178.511 176.117 0.001 0.000 1.082 440 I CA 0.168 61.468 61.300 0.001 0.000 1.447 440 I CB -0.129 37.872 38.000 0.000 0.000 1.250 440 I HN -0.160 nan 8.210 nan 0.000 0.453 441 K N 1.045 121.445 120.400 0.001 0.000 2.127 441 K HA -0.197 4.123 4.320 0.000 0.000 0.212 441 K C 2.072 178.673 176.600 0.001 0.000 1.050 441 K CA 1.233 57.521 56.287 0.001 0.000 0.929 441 K CB -1.031 31.469 32.500 0.001 0.000 0.715 441 K HN 0.195 nan 8.250 nan 0.000 0.457 442 V N 1.231 121.146 119.914 0.001 0.000 2.261 442 V HA -0.250 3.870 4.120 0.000 0.000 0.246 442 V C 2.399 178.494 176.094 0.002 0.000 1.047 442 V CA 2.064 64.365 62.300 0.001 0.000 1.015 442 V CB -0.725 31.099 31.823 0.002 0.000 0.642 442 V HN 0.378 nan 8.190 nan 0.000 0.446 443 A N -0.964 121.857 122.820 0.002 0.000 2.070 443 A HA -0.080 4.240 4.320 0.000 0.000 0.220 443 A C 2.124 179.709 177.584 0.002 0.000 1.159 443 A CA 1.473 53.512 52.037 0.002 0.000 0.656 443 A CB -0.344 18.658 19.000 0.002 0.000 0.800 443 A HN 0.544 nan 8.150 nan 0.000 0.453 444 L N -1.699 119.525 121.223 0.002 0.000 2.121 444 L HA 0.019 4.359 4.340 0.000 0.000 0.200 444 L C 2.611 179.482 176.870 0.002 0.000 1.077 444 L CA 1.106 55.947 54.840 0.002 0.000 0.766 444 L CB -0.559 41.502 42.059 0.003 0.000 0.931 444 L HN 0.363 nan 8.230 nan 0.000 0.452 445 R N 0.961 121.462 120.500 0.001 0.000 2.211 445 R HA -0.174 4.166 4.340 0.000 0.000 0.240 445 R C 1.698 177.998 176.300 -0.001 0.000 1.144 445 R CA 1.327 57.428 56.100 0.000 0.000 0.992 445 R CB -0.095 30.205 30.300 0.000 0.000 0.869 445 R HN 0.374 nan 8.270 nan 0.000 0.462 446 A N -0.386 122.435 122.820 0.001 0.000 2.307 446 A HA 0.118 4.438 4.320 0.000 0.000 0.218 446 A C 1.464 179.049 177.584 0.001 0.000 1.228 446 A CA 0.026 52.063 52.037 0.001 0.000 0.857 446 A CB 0.051 19.053 19.000 0.003 0.000 0.897 446 A HN 0.323 nan 8.150 nan 0.000 0.495 447 M N -1.478 118.122 119.600 0.001 0.000 2.461 447 M HA 0.121 4.601 4.480 0.000 0.000 0.255 447 M C 1.078 177.377 176.300 -0.001 0.000 1.137 447 M CA 0.398 55.699 55.300 0.001 0.000 1.086 447 M CB 0.192 32.794 32.600 0.003 0.000 1.356 447 M HN 0.331 nan 8.290 nan 0.000 0.487 448 E N 1.109 121.307 120.200 -0.003 0.000 2.511 448 E HA 0.032 4.382 4.350 0.000 0.000 0.196 448 E C 1.775 178.367 176.600 -0.014 0.000 1.066 448 E CA 0.247 56.642 56.400 -0.008 0.000 0.871 448 E CB 0.139 29.834 29.700 -0.008 0.000 0.863 448 E HN 0.462 nan 8.360 nan 0.000 0.520 449 A N 2.156 124.970 122.820 -0.010 0.000 1.825 449 A HA -0.070 4.250 4.320 0.000 0.000 0.214 449 A C -0.378 177.196 177.584 -0.016 0.000 1.206 449 A CA 0.795 52.824 52.037 -0.012 0.000 0.609 449 A CB -1.517 17.480 19.000 -0.007 0.000 0.851 449 A HN 0.078 nan 8.150 nan 0.000 0.445 450 P HA -0.222 nan 4.420 nan 0.000 0.219 450 P C 1.672 178.958 177.300 -0.022 0.000 1.158 450 P CA 1.535 64.628 63.100 -0.012 0.000 0.895 450 P CB -0.079 31.618 31.700 -0.004 0.000 0.792 451 L N -0.767 120.439 121.223 -0.027 0.000 1.961 451 L HA -0.094 4.246 4.340 0.000 0.000 0.209 451 L C 2.413 179.241 176.870 -0.069 0.000 1.075 451 L CA 1.760 56.572 54.840 -0.047 0.000 0.749 451 L CB -0.903 41.127 42.059 -0.048 0.000 0.890 451 L HN -0.287 nan 8.230 nan 0.000 0.433 452 R N -0.985 119.477 120.500 -0.062 0.000 2.257 452 R HA -0.307 4.033 4.340 0.000 0.000 0.265 452 R C 2.241 178.503 176.300 -0.063 0.000 1.191 452 R CA 1.896 57.957 56.100 -0.066 0.000 1.010 452 R CB -0.329 29.945 30.300 -0.043 0.000 0.883 452 R HN 0.489 nan 8.270 nan 0.000 0.473 453 Q N 0.535 120.306 119.800 -0.049 0.000 2.036 453 Q HA -0.005 4.335 4.340 0.000 0.000 0.195 453 Q C 1.881 177.854 176.000 -0.046 0.000 0.971 453 Q CA 1.411 57.191 55.803 -0.039 0.000 0.826 453 Q CB -0.043 28.680 28.738 -0.025 0.000 0.896 453 Q HN 0.339 nan 8.270 nan 0.000 0.449 454 I N -0.043 120.500 120.570 -0.046 0.000 2.315 454 I HA -0.237 3.933 4.170 0.000 0.000 0.251 454 I C 1.919 177.996 176.117 -0.066 0.000 1.125 454 I CA 0.841 62.117 61.300 -0.040 0.000 1.392 454 I CB -0.569 37.417 38.000 -0.025 0.000 1.065 454 I HN 0.020 nan 8.210 nan 0.000 0.424 455 V N 0.885 120.724 119.914 -0.124 0.000 2.913 455 V HA -0.200 3.920 4.120 0.000 0.000 0.260 455 V C 2.219 178.245 176.094 -0.113 0.000 1.098 455 V CA 1.299 63.483 62.300 -0.195 0.000 1.121 455 V CB -0.328 31.328 31.823 -0.279 0.000 0.714 455 V HN 0.363 nan 8.190 nan 0.000 0.487 456 L N 0.184 121.362 121.223 -0.074 0.000 2.249 456 L HA 0.180 4.520 4.340 0.000 0.000 0.207 456 L C 1.802 178.653 176.870 -0.030 0.000 1.090 456 L CA 1.333 56.145 54.840 -0.047 0.000 0.802 456 L CB -0.486 41.550 42.059 -0.038 0.000 0.947 456 L HN 0.262 nan 8.230 nan 0.000 0.453 457 N N -1.290 117.394 118.700 -0.026 0.000 2.567 457 N HA -0.051 4.689 4.740 0.000 0.000 0.195 457 N C 0.649 176.155 175.510 -0.008 0.000 1.242 457 N CA 0.677 53.718 53.050 -0.014 0.000 0.884 457 N CB -0.353 38.127 38.487 -0.011 0.000 1.007 457 N HN 0.373 nan 8.380 nan 0.000 0.450 458 C N -1.643 117.650 119.300 -0.011 0.000 3.525 458 C HA 0.400 4.860 4.460 0.000 0.000 0.289 458 C C 1.635 176.625 174.990 0.001 0.000 1.496 458 C CA -0.323 58.697 59.018 0.003 0.000 1.804 458 C CB -0.411 27.342 27.740 0.021 0.000 2.708 458 C HN 0.477 nan 8.230 nan 0.000 0.642 459 G N 1.743 110.537 108.800 -0.009 0.000 2.180 459 G HA2 -0.212 3.748 3.960 0.000 0.000 0.263 459 G HA3 -0.212 3.748 3.960 0.000 0.000 0.263 459 G C -0.251 174.645 174.900 -0.008 0.000 0.989 459 G CA 0.520 45.616 45.100 -0.007 0.000 0.692 459 G HN 0.567 nan 8.290 nan 0.000 0.526 460 E N 1.058 121.247 120.200 -0.019 0.000 2.146 460 E HA 0.280 4.630 4.350 0.000 0.000 0.282 460 E C 0.453 177.025 176.600 -0.048 0.000 0.989 460 E CA -0.513 55.874 56.400 -0.022 0.000 0.799 460 E CB 0.733 30.421 29.700 -0.020 0.000 1.088 460 E HN 0.585 nan 8.360 nan 0.000 0.397 461 E N 4.312 124.496 120.200 -0.027 0.000 2.924 461 E HA -0.104 4.246 4.350 0.000 0.000 0.236 461 E C -1.560 175.007 176.600 -0.055 0.000 1.028 461 E CA -0.779 55.604 56.400 -0.029 0.000 0.952 461 E CB 0.204 29.899 29.700 -0.009 0.000 0.918 461 E HN 0.215 nan 8.360 nan 0.000 0.536 462 P HA -0.143 nan 4.420 nan 0.000 0.219 462 P C 1.025 178.290 177.300 -0.058 0.000 1.150 462 P CA 0.823 63.869 63.100 -0.090 0.000 0.814 462 P CB 0.303 31.958 31.700 -0.075 0.000 0.787 463 S N -0.314 115.365 115.700 -0.035 0.000 2.393 463 S HA -0.183 4.287 4.470 0.000 0.000 0.234 463 S C 1.921 176.514 174.600 -0.011 0.000 1.064 463 S CA 1.892 60.081 58.200 -0.018 0.000 1.088 463 S CB -1.614 61.580 63.200 -0.010 0.000 0.939 463 S HN -0.002 nan 8.310 nan 0.000 0.448 464 V N 1.229 121.139 119.914 -0.007 0.000 2.278 464 V HA -0.072 4.048 4.120 0.000 0.000 0.238 464 V C 2.355 178.465 176.094 0.028 0.000 1.039 464 V CA 1.209 63.520 62.300 0.018 0.000 1.017 464 V CB -1.005 30.842 31.823 0.040 0.000 0.657 464 V HN 0.362 nan 8.190 nan 0.000 0.462 465 V N 0.760 120.675 119.914 0.002 0.000 2.353 465 V HA -0.399 3.721 4.120 0.000 0.000 0.260 465 V C 2.611 178.708 176.094 0.005 0.000 1.091 465 V CA 2.499 64.789 62.300 -0.016 0.000 1.088 465 V CB -1.343 30.252 31.823 -0.381 0.000 0.672 465 V HN 0.594 nan 8.190 nan 0.000 0.455 466 A N 0.206 123.006 122.820 -0.033 0.000 1.832 466 A HA -0.236 4.084 4.320 0.000 0.000 0.214 466 A C 2.053 179.646 177.584 0.015 0.000 1.204 466 A CA 1.871 53.898 52.037 -0.017 0.000 0.606 466 A CB -0.900 18.082 19.000 -0.028 0.000 0.849 466 A HN 0.609 nan 8.150 nan 0.000 0.445 467 N N -0.520 118.188 118.700 0.014 0.000 2.089 467 N HA -0.195 4.545 4.740 0.000 0.000 0.198 467 N C 1.610 177.139 175.510 0.031 0.000 1.017 467 N CA 2.765 55.827 53.050 0.020 0.000 0.880 467 N CB -0.526 37.971 38.487 0.017 0.000 1.042 467 N HN 0.390 nan 8.380 nan 0.000 0.446 468 T N -0.806 113.772 114.554 0.040 0.000 2.777 468 T HA -0.020 4.330 4.350 0.000 0.000 0.266 468 T C 1.834 176.561 174.700 0.045 0.000 1.040 468 T CA 1.149 63.263 62.100 0.023 0.000 1.141 468 T CB -0.257 68.596 68.868 -0.025 0.000 0.868 468 T HN 0.074 nan 8.240 nan 0.000 0.444 469 V N 1.382 121.328 119.914 0.054 0.000 2.626 469 V HA -0.120 4.000 4.120 0.000 0.000 0.252 469 V C 2.377 178.522 176.094 0.085 0.000 1.067 469 V CA 1.417 63.732 62.300 0.026 0.000 1.081 469 V CB -0.452 31.384 31.823 0.022 0.000 0.686 469 V HN 0.451 nan 8.190 nan 0.000 0.468 470 K N 0.446 120.886 120.400 0.065 0.000 2.031 470 K HA -0.025 4.295 4.320 0.000 0.000 0.205 470 K C 1.995 178.637 176.600 0.071 0.000 1.049 470 K CA 1.182 57.505 56.287 0.060 0.000 0.939 470 K CB -0.545 31.976 32.500 0.036 0.000 0.717 470 K HN 0.527 nan 8.250 nan 0.000 0.438 471 G N 0.730 109.570 108.800 0.067 0.000 2.959 471 G HA2 -0.023 3.937 3.960 0.000 0.000 0.203 471 G HA3 -0.023 3.937 3.960 0.000 0.000 0.203 471 G C 0.419 175.355 174.900 0.060 0.000 1.176 471 G CA 0.633 45.764 45.100 0.052 0.000 0.860 471 G HN 0.369 nan 8.290 nan 0.000 0.507 472 G N -0.471 108.395 108.800 0.110 0.000 3.291 472 G HA2 0.620 4.580 3.960 0.000 0.000 0.173 472 G HA3 0.620 4.580 3.960 0.000 0.000 0.173 472 G C -1.308 173.639 174.900 0.078 0.000 1.099 472 G CA 0.131 45.279 45.100 0.080 0.000 0.794 472 G HN 0.400 nan 8.290 nan 0.000 0.651 473 D N -3.047 117.415 120.400 0.102 0.000 2.808 473 D HA 0.524 5.164 4.640 0.000 0.000 0.294 473 D C 0.403 176.762 176.300 0.098 0.000 1.278 473 D CA 0.669 54.718 54.000 0.082 0.000 0.756 473 D CB 0.344 41.163 40.800 0.032 0.000 1.271 473 D HN 1.956 nan 8.370 nan 0.000 0.425 474 G N 0.124 108.970 108.800 0.076 0.000 2.553 474 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 474 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 474 G C -0.173 174.790 174.900 0.104 0.000 1.277 474 G CA 0.044 45.190 45.100 0.075 0.000 0.910 474 G HN 0.792 nan 8.290 nan 0.000 0.576 475 N N 0.016 118.780 118.700 0.106 0.000 2.362 475 N HA 0.177 4.917 4.740 0.000 0.000 0.211 475 N C 0.064 175.669 175.510 0.158 0.000 1.170 475 N CA -0.157 52.956 53.050 0.105 0.000 0.828 475 N CB 0.143 38.675 38.487 0.075 0.000 1.034 475 N HN 0.482 nan 8.380 nan 0.000 0.475 476 Y N 1.394 121.723 120.300 0.048 0.000 2.537 476 Y HA 0.307 4.857 4.550 0.000 0.000 0.339 476 Y C 0.572 176.536 175.900 0.107 0.000 1.066 476 Y CA -0.234 57.907 58.100 0.068 0.000 1.357 476 Y CB 0.041 38.528 38.460 0.046 0.000 1.175 476 Y HN -0.028 nan 8.280 nan 0.000 0.525 477 G N 4.571 113.262 108.800 -0.182 0.000 3.247 477 G HA2 0.306 4.266 3.960 0.000 0.000 0.226 477 G HA3 0.306 4.266 3.960 0.000 0.000 0.226 477 G C -2.216 172.645 174.900 -0.065 0.000 1.220 477 G CA -0.873 44.139 45.100 -0.146 0.000 0.875 477 G HN 0.590 nan 8.290 nan 0.000 0.606 478 Y N 0.940 121.154 120.300 -0.143 0.000 2.346 478 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 478 Y C -0.556 175.215 175.900 -0.215 0.000 0.985 478 Y CA -1.193 56.732 58.100 -0.291 0.000 1.112 478 Y CB 1.765 40.005 38.460 -0.368 0.000 1.170 478 Y HN 0.440 nan 8.280 nan 0.000 0.447 479 N N 4.536 122.967 118.700 -0.449 0.000 2.411 479 N HA 0.187 4.927 4.740 0.000 0.000 0.259 479 N C 0.571 175.895 175.510 -0.310 0.000 1.103 479 N CA 0.774 53.664 53.050 -0.268 0.000 0.954 479 N CB 1.769 40.109 38.487 -0.246 0.000 1.085 479 N HN 0.982 nan 8.380 nan 0.000 0.485 480 A N 4.576 127.413 122.820 0.028 0.000 1.865 480 A HA -0.126 4.194 4.320 0.000 0.000 0.217 480 A C 2.073 179.667 177.584 0.017 0.000 1.191 480 A CA 2.056 54.184 52.037 0.151 0.000 0.623 480 A CB -0.997 18.066 19.000 0.105 0.000 0.826 480 A HN 0.757 nan 8.150 nan 0.000 0.444 481 A N -0.504 122.296 122.820 -0.034 0.000 1.858 481 A HA -0.128 4.192 4.320 0.000 0.000 0.216 481 A C 2.477 180.011 177.584 -0.083 0.000 1.190 481 A CA 2.810 54.820 52.037 -0.045 0.000 0.617 481 A CB -1.460 17.518 19.000 -0.037 0.000 0.827 481 A HN 0.880 nan 8.150 nan 0.000 0.443 482 T N -3.500 110.972 114.554 -0.137 0.000 3.055 482 T HA 0.034 4.384 4.350 0.000 0.000 0.265 482 T C 0.530 175.096 174.700 -0.222 0.000 1.111 482 T CA 1.075 63.083 62.100 -0.154 0.000 1.118 482 T CB -0.384 68.394 68.868 -0.149 0.000 0.909 482 T HN 0.593 nan 8.240 nan 0.000 0.501 483 E N 0.543 120.523 120.200 -0.366 0.000 2.791 483 E HA -0.129 4.221 4.350 0.000 0.000 0.271 483 E C -0.781 175.468 176.600 -0.584 0.000 1.044 483 E CA 0.760 56.877 56.400 -0.471 0.000 0.814 483 E CB -1.145 28.466 29.700 -0.149 0.000 1.400 483 E HN 0.686 nan 8.360 nan 0.000 0.423 484 E N -0.502 119.312 120.200 -0.644 0.000 2.317 484 E HA 0.402 4.752 4.350 0.000 0.000 0.270 484 E C -0.239 176.064 176.600 -0.495 0.000 0.885 484 E CA -0.636 55.508 56.400 -0.427 0.000 0.760 484 E CB 0.994 30.593 29.700 -0.167 0.000 1.227 484 E HN -0.020 nan 8.360 nan 0.000 0.434 485 Y N 0.429 120.619 120.300 -0.183 0.000 2.314 485 Y HA 0.592 5.142 4.550 0.000 0.000 0.359 485 Y C 1.487 177.381 175.900 -0.010 0.000 1.360 485 Y CA 0.725 58.748 58.100 -0.128 0.000 1.697 485 Y CB 0.536 38.961 38.460 -0.059 0.000 1.630 485 Y HN 0.719 nan 8.280 nan 0.000 0.583 486 G N -0.320 108.650 108.800 0.284 0.000 2.325 486 G HA2 -0.119 3.841 3.960 0.000 0.000 0.285 486 G HA3 -0.119 3.841 3.960 0.000 0.000 0.285 486 G C -1.634 173.410 174.900 0.240 0.000 1.303 486 G CA -1.049 44.220 45.100 0.282 0.000 0.970 486 G HN 0.638 nan 8.290 nan 0.000 0.490 487 N N 1.257 120.058 118.700 0.169 0.000 2.399 487 N HA 0.125 4.865 4.740 0.000 0.000 0.259 487 N C 1.910 177.465 175.510 0.076 0.000 1.160 487 N CA -0.412 52.715 53.050 0.129 0.000 0.946 487 N CB 0.549 39.091 38.487 0.092 0.000 1.156 487 N HN 0.438 nan 8.380 nan 0.000 0.489 488 M N 3.369 123.008 119.600 0.066 0.000 2.267 488 M HA -0.168 4.312 4.480 0.000 0.000 0.263 488 M C 1.471 177.789 176.300 0.030 0.000 1.063 488 M CA 0.983 56.305 55.300 0.036 0.000 1.090 488 M CB -0.444 32.176 32.600 0.033 0.000 1.392 488 M HN 0.545 nan 8.290 nan 0.000 0.422 489 I N 0.103 120.696 120.570 0.037 0.000 2.333 489 I HA -0.207 3.963 4.170 0.000 0.000 0.246 489 I C 1.872 178.003 176.117 0.024 0.000 1.106 489 I CA 1.207 62.524 61.300 0.028 0.000 1.411 489 I CB -1.299 36.719 38.000 0.030 0.000 1.082 489 I HN 0.217 nan 8.210 nan 0.000 0.420 490 D N 0.810 121.227 120.400 0.028 0.000 2.117 490 D HA -0.125 4.515 4.640 0.000 0.000 0.198 490 D C 2.185 178.495 176.300 0.016 0.000 0.982 490 D CA 1.063 55.076 54.000 0.022 0.000 0.828 490 D CB -0.127 40.689 40.800 0.027 0.000 0.967 490 D HN 0.286 nan 8.370 nan 0.000 0.464 491 M N -0.297 119.312 119.600 0.016 0.000 2.700 491 M HA 0.049 4.530 4.480 0.000 0.000 0.249 491 M C 1.022 177.323 176.300 0.000 0.000 1.082 491 M CA 0.715 56.017 55.300 0.004 0.000 1.077 491 M CB -0.027 32.570 32.600 -0.004 0.000 1.477 491 M HN 0.071 nan 8.290 nan 0.000 0.529 492 G N 2.042 110.846 108.800 0.006 0.000 2.176 492 G HA2 -0.254 3.707 3.960 0.000 0.000 0.252 492 G HA3 -0.254 3.707 3.960 0.000 0.000 0.252 492 G C 0.003 174.906 174.900 0.005 0.000 1.024 492 G CA -0.150 44.954 45.100 0.005 0.000 0.755 492 G HN 0.544 nan 8.290 nan 0.000 0.507 493 I N 0.762 121.336 120.570 0.007 0.000 2.388 493 I HA 0.563 4.733 4.170 0.000 0.000 0.281 493 I C 0.135 176.260 176.117 0.013 0.000 1.046 493 I CA -0.831 60.473 61.300 0.007 0.000 1.187 493 I CB 0.578 38.581 38.000 0.004 0.000 1.351 493 I HN 0.256 nan 8.210 nan 0.000 0.472 494 L N 3.562 124.793 121.223 0.013 0.000 2.710 494 L HA 0.714 5.054 4.340 0.000 0.000 0.260 494 L C -1.687 175.192 176.870 0.015 0.000 0.993 494 L CA -0.790 54.059 54.840 0.015 0.000 0.877 494 L CB 1.822 43.891 42.059 0.016 0.000 1.461 494 L HN 0.091 nan 8.230 nan 0.000 0.413 495 D N -0.125 120.284 120.400 0.016 0.000 2.619 495 D HA 0.506 5.146 4.640 0.000 0.000 0.241 495 D C -2.808 173.503 176.300 0.017 0.000 1.087 495 D CA -1.245 52.765 54.000 0.017 0.000 0.851 495 D CB 2.233 43.042 40.800 0.016 0.000 1.474 495 D HN 0.347 nan 8.370 nan 0.000 0.478 496 P HA -0.018 nan 4.420 nan 0.000 0.267 496 P C 0.895 178.205 177.300 0.016 0.000 1.195 496 P CA 0.184 63.296 63.100 0.019 0.000 0.773 496 P CB 0.623 32.338 31.700 0.026 0.000 0.837 497 T N 1.013 115.574 114.554 0.013 0.000 2.812 497 T HA -0.143 4.207 4.350 0.000 0.000 0.264 497 T C 1.641 176.345 174.700 0.006 0.000 1.042 497 T CA 1.083 63.188 62.100 0.008 0.000 1.140 497 T CB -0.379 68.492 68.868 0.006 0.000 0.870 497 T HN 0.480 nan 8.240 nan 0.000 0.445 498 K N 0.912 121.316 120.400 0.008 0.000 2.071 498 K HA -0.229 4.091 4.320 0.000 0.000 0.217 498 K C 2.394 178.998 176.600 0.007 0.000 1.054 498 K CA 2.226 58.517 56.287 0.006 0.000 0.937 498 K CB -0.633 31.877 32.500 0.017 0.000 0.719 498 K HN 0.318 nan 8.250 nan 0.000 0.454 499 V N -0.277 119.649 119.914 0.019 0.000 2.261 499 V HA -0.197 3.923 4.120 0.000 0.000 0.246 499 V C 1.781 177.885 176.094 0.016 0.000 1.047 499 V CA 2.561 64.876 62.300 0.024 0.000 1.015 499 V CB -1.106 30.735 31.823 0.029 0.000 0.642 499 V HN 0.423 nan 8.190 nan 0.000 0.446 500 T N 0.134 114.695 114.554 0.011 0.000 2.946 500 T HA -0.165 4.185 4.350 0.000 0.000 0.271 500 T C 1.791 176.489 174.700 -0.002 0.000 1.104 500 T CA 2.014 64.119 62.100 0.008 0.000 1.114 500 T CB -0.398 68.474 68.868 0.008 0.000 0.867 500 T HN 0.702 nan 8.240 nan 0.000 0.513 501 R N 0.873 121.365 120.500 -0.013 0.000 2.046 501 R HA 0.007 4.347 4.340 0.000 0.000 0.223 501 R C 2.637 178.901 176.300 -0.061 0.000 1.179 501 R CA 1.285 57.364 56.100 -0.035 0.000 0.952 501 R CB -0.519 29.755 30.300 -0.042 0.000 0.843 501 R HN 0.145 nan 8.270 nan 0.000 0.439 502 S N 0.914 116.571 115.700 -0.072 0.000 2.393 502 S HA -0.310 4.160 4.470 0.000 0.000 0.235 502 S C 2.051 176.632 174.600 -0.031 0.000 1.061 502 S CA 1.819 59.946 58.200 -0.122 0.000 1.129 502 S CB -0.645 62.552 63.200 -0.005 0.000 1.011 502 S HN 0.616 nan 8.310 nan 0.000 0.436 503 A N 0.765 123.612 122.820 0.044 0.000 1.948 503 A HA -0.114 4.207 4.320 0.000 0.000 0.220 503 A C 2.138 179.749 177.584 0.046 0.000 1.177 503 A CA 1.767 53.848 52.037 0.074 0.000 0.636 503 A CB -0.660 18.370 19.000 0.051 0.000 0.815 503 A HN 0.439 nan 8.150 nan 0.000 0.449 504 L N -0.401 120.826 121.223 0.006 0.000 2.156 504 L HA -0.138 4.202 4.340 0.000 0.000 0.208 504 L C 2.405 179.268 176.870 -0.012 0.000 1.095 504 L CA 2.051 56.890 54.840 -0.001 0.000 0.770 504 L CB -0.565 41.487 42.059 -0.011 0.000 0.914 504 L HN 0.514 nan 8.230 nan 0.000 0.439 505 Q N -1.713 118.050 119.800 -0.062 0.000 1.969 505 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 505 Q C 2.201 178.189 176.000 -0.021 0.000 0.978 505 Q CA 1.679 57.424 55.803 -0.098 0.000 0.830 505 Q CB -0.495 28.104 28.738 -0.232 0.000 0.896 505 Q HN 0.416 nan 8.270 nan 0.000 0.431 506 Y N 1.028 121.329 120.300 0.002 0.000 2.151 506 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 506 Y C 2.472 178.373 175.900 0.001 0.000 1.166 506 Y CA 0.961 59.062 58.100 0.002 0.000 1.163 506 Y CB -0.999 37.462 38.460 0.001 0.000 0.974 506 Y HN 0.186 nan 8.280 nan 0.000 0.511 507 A N -0.065 122.851 122.820 0.160 0.000 1.908 507 A HA -0.163 4.157 4.320 0.000 0.000 0.218 507 A C 2.538 180.161 177.584 0.065 0.000 1.181 507 A CA 2.149 54.239 52.037 0.088 0.000 0.627 507 A CB -1.275 17.760 19.000 0.058 0.000 0.818 507 A HN 0.408 nan 8.150 nan 0.000 0.445 508 A N -0.722 122.129 122.820 0.053 0.000 1.877 508 A HA -0.124 4.197 4.320 0.000 0.000 0.216 508 A C 2.449 180.060 177.584 0.043 0.000 1.186 508 A CA 2.303 54.361 52.037 0.034 0.000 0.620 508 A CB -1.226 17.784 19.000 0.017 0.000 0.822 508 A HN 0.659 nan 8.150 nan 0.000 0.443 509 S N -0.590 115.150 115.700 0.068 0.000 2.427 509 S HA -0.223 4.247 4.470 0.000 0.000 0.231 509 S C 1.906 176.539 174.600 0.055 0.000 1.045 509 S CA 2.348 60.592 58.200 0.074 0.000 1.154 509 S CB -0.920 62.362 63.200 0.137 0.000 1.093 509 S HN 0.394 nan 8.310 nan 0.000 0.422 510 V N 2.819 122.769 119.914 0.059 0.000 2.215 510 V HA -0.292 3.828 4.120 0.000 0.000 0.249 510 V C 2.909 179.018 176.094 0.024 0.000 1.054 510 V CA 2.449 64.770 62.300 0.034 0.000 1.012 510 V CB -1.696 30.145 31.823 0.028 0.000 0.639 510 V HN 0.747 nan 8.190 nan 0.000 0.448 511 A N 0.194 123.029 122.820 0.024 0.000 1.954 511 A HA -0.300 4.020 4.320 0.000 0.000 0.222 511 A C 2.353 179.945 177.584 0.013 0.000 1.199 511 A CA 2.775 54.822 52.037 0.016 0.000 0.657 511 A CB -1.561 17.449 19.000 0.017 0.000 0.823 511 A HN 0.678 nan 8.150 nan 0.000 0.463 512 G N -0.234 108.576 108.800 0.017 0.000 2.587 512 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 512 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 512 G C 1.521 176.426 174.900 0.010 0.000 1.240 512 G CA 1.192 46.300 45.100 0.012 0.000 0.794 512 G HN 0.504 nan 8.290 nan 0.000 0.580 513 L N -0.214 121.016 121.223 0.012 0.000 2.034 513 L HA -0.264 4.076 4.340 0.000 0.000 0.217 513 L C 3.147 180.019 176.870 0.003 0.000 1.077 513 L CA 1.896 56.741 54.840 0.009 0.000 0.769 513 L CB -0.582 41.483 42.059 0.011 0.000 0.890 513 L HN 0.269 nan 8.230 nan 0.000 0.435 514 M N -0.562 119.040 119.600 0.003 0.000 2.159 514 M HA -0.185 4.295 4.480 0.000 0.000 0.263 514 M C 2.202 178.500 176.300 -0.004 0.000 1.063 514 M CA 1.735 57.033 55.300 -0.003 0.000 1.110 514 M CB -0.322 32.276 32.600 -0.002 0.000 1.374 514 M HN 0.231 nan 8.290 nan 0.000 0.411 515 I N -0.439 120.130 120.570 -0.001 0.000 2.830 515 I HA -0.135 4.035 4.170 0.000 0.000 0.263 515 I C 1.295 177.410 176.117 -0.003 0.000 1.230 515 I CA 0.940 62.239 61.300 -0.002 0.000 1.480 515 I CB -0.564 37.436 38.000 0.000 0.000 1.095 515 I HN 0.317 nan 8.210 nan 0.000 0.455 516 T N -2.511 112.041 114.554 -0.003 0.000 3.268 516 T HA 0.284 4.634 4.350 0.000 0.000 0.258 516 T C 0.196 174.893 174.700 -0.005 0.000 0.966 516 T CA -0.404 61.693 62.100 -0.004 0.000 0.952 516 T CB -0.204 68.662 68.868 -0.003 0.000 1.132 516 T HN -0.104 nan 8.240 nan 0.000 0.536 517 T N 1.462 116.012 114.554 -0.006 0.000 2.824 517 T HA 0.450 4.800 4.350 0.000 0.000 0.282 517 T C 0.273 174.972 174.700 -0.001 0.000 0.993 517 T CA -0.637 61.459 62.100 -0.005 0.000 0.967 517 T CB 2.112 70.972 68.868 -0.012 0.000 0.960 517 T HN 0.096 nan 8.240 nan 0.000 0.441 518 E N 0.385 120.591 120.200 0.009 0.000 2.514 518 E HA 0.191 4.541 4.350 0.000 0.000 0.215 518 E C -0.037 176.637 176.600 0.123 0.000 0.946 518 E CA 0.106 56.523 56.400 0.028 0.000 1.038 518 E CB 0.902 30.589 29.700 -0.021 0.000 1.069 518 E HN 0.545 nan 8.360 nan 0.000 0.503 519 C N 0.938 120.311 119.300 0.121 0.000 2.686 519 C HA 0.676 5.136 4.460 0.000 0.000 0.318 519 C C -1.282 173.737 174.990 0.049 0.000 1.160 519 C CA -0.580 58.580 59.018 0.237 0.000 1.396 519 C CB 0.376 28.336 27.740 0.367 0.000 1.924 519 C HN 0.107 nan 8.230 nan 0.000 0.471 520 M N 5.284 124.838 119.600 -0.075 0.000 2.326 520 M HA 0.555 5.035 4.480 0.000 0.000 0.306 520 M C -1.175 175.076 176.300 -0.081 0.000 1.054 520 M CA -0.628 54.572 55.300 -0.166 0.000 0.922 520 M CB 2.135 34.446 32.600 -0.481 0.000 1.632 520 M HN 0.358 nan 8.290 nan 0.000 0.436 521 V N 1.752 121.692 119.914 0.044 0.000 2.357 521 V HA 0.500 4.620 4.120 0.000 0.000 0.281 521 V C -0.357 175.827 176.094 0.150 0.000 1.015 521 V CA -0.313 62.050 62.300 0.105 0.000 0.827 521 V CB 1.736 33.602 31.823 0.072 0.000 1.018 521 V HN 0.968 nan 8.190 nan 0.000 0.432 522 T N 2.417 117.101 114.554 0.217 0.000 2.907 522 T HA 0.484 4.834 4.350 0.000 0.000 0.290 522 T C -0.485 174.230 174.700 0.024 0.000 1.066 522 T CA -0.472 61.703 62.100 0.124 0.000 1.012 522 T CB 1.779 70.732 68.868 0.141 0.000 1.184 522 T HN 0.630 nan 8.240 nan 0.000 0.522 523 D N 0.944 121.337 120.400 -0.011 0.000 2.354 523 D HA 0.295 4.935 4.640 0.000 0.000 0.238 523 D C -0.263 175.991 176.300 -0.077 0.000 1.250 523 D CA -0.029 53.951 54.000 -0.033 0.000 0.911 523 D CB 0.262 41.044 40.800 -0.030 0.000 1.163 523 D HN 0.185 nan 8.370 nan 0.000 0.456 524 L N 2.193 123.375 121.223 -0.068 0.000 2.350 524 L HA 0.285 4.625 4.340 0.000 0.000 0.275 524 L C -1.776 175.039 176.870 -0.092 0.000 1.099 524 L CA -1.928 52.860 54.840 -0.087 0.000 0.808 524 L CB 0.850 42.873 42.059 -0.059 0.000 1.149 524 L HN 0.310 nan 8.230 nan 0.000 0.442 525 P HA -0.066 nan 4.420 nan 0.000 0.311 525 P C -0.830 176.429 177.300 -0.069 0.000 1.543 525 P CA 0.770 63.810 63.100 -0.101 0.000 0.766 525 P CB -0.225 31.406 31.700 -0.115 0.000 1.711 526 K N 0.000 120.366 120.400 -0.057 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 526 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543