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 1mnf_1_M DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 0.867 123.687 122.820 -0.001 0.000 2.498 3 A HA 0.532 4.852 4.320 0.000 0.000 0.239 3 A C 0.210 177.795 177.584 0.002 0.000 1.068 3 A CA 0.358 52.398 52.037 0.005 0.000 0.766 3 A CB -0.106 18.899 19.000 0.010 0.000 1.003 3 A HN 0.603 nan 8.150 nan 0.000 0.497 4 K N 1.112 121.517 120.400 0.009 0.000 2.185 4 K HA 0.450 4.770 4.320 0.000 0.000 0.240 4 K C -1.168 175.453 176.600 0.035 0.000 0.983 4 K CA -0.689 55.602 56.287 0.006 0.000 0.873 4 K CB 1.424 33.925 32.500 0.002 0.000 1.118 4 K HN 0.723 nan 8.250 nan 0.000 0.441 5 D N 0.939 121.373 120.400 0.057 0.000 2.344 5 D HA 0.301 4.941 4.640 0.000 0.000 0.239 5 D C -1.303 175.129 176.300 0.220 0.000 1.064 5 D CA -0.594 53.495 54.000 0.149 0.000 0.829 5 D CB 1.179 42.107 40.800 0.214 0.000 1.129 5 D HN 0.054 nan 8.370 nan 0.000 0.506 6 V N 4.879 124.862 119.914 0.115 0.000 2.384 6 V HA 0.413 4.533 4.120 0.000 0.000 0.287 6 V C 0.369 176.345 176.094 -0.197 0.000 1.020 6 V CA -0.747 61.533 62.300 -0.035 0.000 0.850 6 V CB 1.518 33.275 31.823 -0.110 0.000 0.987 6 V HN 0.378 nan 8.190 nan 0.000 0.436 7 K N 3.625 123.805 120.400 -0.368 0.000 2.208 7 K HA 0.745 5.065 4.320 0.000 0.000 0.247 7 K C -1.423 174.832 176.600 -0.575 0.000 0.953 7 K CA -0.496 55.504 56.287 -0.477 0.000 0.837 7 K CB 2.288 34.294 32.500 -0.823 0.000 1.131 7 K HN 0.426 nan 8.250 nan 0.000 0.431 8 F N -0.791 119.093 119.950 -0.111 0.000 2.631 8 F HA 0.320 4.847 4.527 0.000 0.000 0.328 8 F C 1.436 177.199 175.800 -0.062 0.000 1.067 8 F CA -0.007 57.956 58.000 -0.061 0.000 0.969 8 F CB 1.120 40.097 39.000 -0.040 0.000 1.332 8 F HN 0.810 nan 8.300 nan 0.000 0.490 9 G N 1.359 110.286 108.800 0.213 0.000 2.738 9 G HA2 -0.486 3.474 3.960 0.000 0.000 0.391 9 G HA3 -0.486 3.474 3.960 0.000 0.000 0.391 9 G C 1.452 176.375 174.900 0.038 0.000 1.049 9 G CA 1.307 46.465 45.100 0.096 0.000 0.855 9 G HN 0.775 nan 8.290 nan 0.000 0.757 10 N N 0.866 119.581 118.700 0.024 0.000 2.104 10 N HA -0.142 4.598 4.740 0.000 0.000 0.190 10 N C 1.786 177.283 175.510 -0.021 0.000 1.024 10 N CA 2.163 55.214 53.050 0.002 0.000 0.853 10 N CB -0.383 38.104 38.487 0.000 0.000 1.008 10 N HN 0.518 nan 8.380 nan 0.000 0.424 11 D N 0.757 121.137 120.400 -0.033 0.000 2.104 11 D HA -0.108 4.533 4.640 0.000 0.000 0.194 11 D C 1.865 178.083 176.300 -0.138 0.000 0.994 11 D CA 1.278 55.226 54.000 -0.086 0.000 0.830 11 D CB -0.503 40.232 40.800 -0.108 0.000 0.959 11 D HN 0.400 nan 8.370 nan 0.000 0.452 12 A N 1.109 123.846 122.820 -0.139 0.000 1.902 12 A HA -0.203 4.117 4.320 0.000 0.000 0.217 12 A C 2.212 179.761 177.584 -0.058 0.000 1.181 12 A CA 1.371 53.319 52.037 -0.149 0.000 0.623 12 A CB -0.437 18.498 19.000 -0.109 0.000 0.818 12 A HN 0.122 nan 8.150 nan 0.000 0.443 13 R N -0.434 120.049 120.500 -0.029 0.000 2.073 13 R HA -0.130 4.210 4.340 0.000 0.000 0.234 13 R C 2.243 178.539 176.300 -0.007 0.000 1.134 13 R CA 1.798 57.893 56.100 -0.007 0.000 0.952 13 R CB -0.862 29.439 30.300 0.001 0.000 0.850 13 R HN 0.608 nan 8.270 nan 0.000 0.433 14 V N -0.004 119.900 119.914 -0.017 0.000 2.392 14 V HA -0.212 3.908 4.120 0.000 0.000 0.249 14 V C 1.963 178.056 176.094 -0.002 0.000 1.059 14 V CA 1.542 63.835 62.300 -0.010 0.000 1.051 14 V CB -0.423 31.390 31.823 -0.016 0.000 0.658 14 V HN 0.110 nan 8.190 nan 0.000 0.455 15 K N 0.180 120.574 120.400 -0.010 0.000 2.002 15 K HA -0.046 4.274 4.320 0.000 0.000 0.209 15 K C 2.274 178.904 176.600 0.051 0.000 1.048 15 K CA 2.243 58.547 56.287 0.028 0.000 0.930 15 K CB -0.603 31.922 32.500 0.040 0.000 0.714 15 K HN 0.552 nan 8.250 nan 0.000 0.438 16 M N 0.393 120.020 119.600 0.046 0.000 2.080 16 M HA -0.194 4.286 4.480 0.000 0.000 0.260 16 M C 2.306 178.623 176.300 0.029 0.000 1.068 16 M CA 1.181 56.508 55.300 0.044 0.000 1.109 16 M CB -0.468 32.155 32.600 0.038 0.000 1.342 16 M HN 0.040 nan 8.290 nan 0.000 0.405 17 L N 0.705 121.940 121.223 0.020 0.000 1.990 17 L HA -0.234 4.106 4.340 0.000 0.000 0.213 17 L C 2.453 179.332 176.870 0.015 0.000 1.072 17 L CA 1.989 56.838 54.840 0.015 0.000 0.755 17 L CB -0.524 41.540 42.059 0.010 0.000 0.889 17 L HN 0.162 nan 8.230 nan 0.000 0.432 18 R N -0.647 119.863 120.500 0.017 0.000 2.091 18 R HA -0.122 4.218 4.340 0.000 0.000 0.238 18 R C 2.233 178.544 176.300 0.018 0.000 1.136 18 R CA 1.211 57.321 56.100 0.016 0.000 0.959 18 R CB -1.054 29.257 30.300 0.019 0.000 0.856 18 R HN 0.616 nan 8.270 nan 0.000 0.437 19 G N 0.786 109.600 108.800 0.024 0.000 2.459 19 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 19 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 19 G C 1.488 176.396 174.900 0.013 0.000 1.183 19 G CA 1.129 46.241 45.100 0.021 0.000 0.776 19 G HN 0.337 nan 8.290 nan 0.000 0.552 20 V N -0.246 119.676 119.914 0.013 0.000 2.626 20 V HA -0.080 4.040 4.120 0.000 0.000 0.252 20 V C 2.172 178.270 176.094 0.007 0.000 1.067 20 V CA 2.121 64.426 62.300 0.009 0.000 1.081 20 V CB -0.519 31.310 31.823 0.011 0.000 0.686 20 V HN 0.205 nan 8.190 nan 0.000 0.468 21 N N 0.963 119.668 118.700 0.008 0.000 2.188 21 N HA -0.080 4.660 4.740 0.000 0.000 0.184 21 N C 1.820 177.332 175.510 0.004 0.000 1.018 21 N CA 1.777 54.831 53.050 0.006 0.000 0.858 21 N CB -0.402 38.088 38.487 0.006 0.000 0.989 21 N HN 0.511 nan 8.380 nan 0.000 0.426 22 V N 1.559 121.475 119.914 0.004 0.000 2.358 22 V HA -0.175 3.945 4.120 0.000 0.000 0.246 22 V C 2.369 178.462 176.094 -0.002 0.000 1.047 22 V CA 1.021 63.321 62.300 0.001 0.000 1.035 22 V CB -0.533 31.291 31.823 0.001 0.000 0.658 22 V HN 0.184 nan 8.190 nan 0.000 0.452 23 L N 1.080 122.302 121.223 -0.001 0.000 1.948 23 L HA -0.085 4.255 4.340 0.000 0.000 0.212 23 L C 2.500 179.368 176.870 -0.003 0.000 1.074 23 L CA 2.620 57.457 54.840 -0.004 0.000 0.753 23 L CB -1.212 40.844 42.059 -0.004 0.000 0.888 23 L HN 0.199 nan 8.230 nan 0.000 0.432 24 A N -0.662 122.157 122.820 -0.001 0.000 1.892 24 A HA -0.274 4.046 4.320 0.000 0.000 0.218 24 A C 2.017 179.601 177.584 -0.001 0.000 1.188 24 A CA 2.128 54.165 52.037 -0.000 0.000 0.631 24 A CB -1.163 17.839 19.000 0.003 0.000 0.822 24 A HN 0.631 nan 8.150 nan 0.000 0.447 25 D N -0.128 120.272 120.400 -0.000 0.000 2.149 25 D HA -0.070 4.570 4.640 0.000 0.000 0.198 25 D C 2.164 178.463 176.300 -0.002 0.000 0.990 25 D CA 1.543 55.542 54.000 -0.001 0.000 0.839 25 D CB -0.379 40.421 40.800 -0.000 0.000 0.948 25 D HN 0.464 nan 8.370 nan 0.000 0.460 26 A N 0.197 123.015 122.820 -0.004 0.000 1.897 26 A HA -0.068 4.252 4.320 0.000 0.000 0.215 26 A C 2.480 180.061 177.584 -0.006 0.000 1.181 26 A CA 0.883 52.917 52.037 -0.005 0.000 0.620 26 A CB -0.502 18.493 19.000 -0.007 0.000 0.821 26 A HN 0.146 nan 8.150 nan 0.000 0.443 27 V N 1.226 121.136 119.914 -0.006 0.000 2.407 27 V HA -0.207 3.913 4.120 0.000 0.000 0.245 27 V C 2.487 178.578 176.094 -0.005 0.000 1.041 27 V CA 2.101 64.397 62.300 -0.007 0.000 1.040 27 V CB -0.590 31.228 31.823 -0.008 0.000 0.671 27 V HN 0.839 nan 8.190 nan 0.000 0.455 28 K N 1.417 121.815 120.400 -0.003 0.000 2.442 28 K HA -0.102 4.218 4.320 0.000 0.000 0.198 28 K C 1.738 178.337 176.600 -0.001 0.000 1.044 28 K CA 1.675 57.962 56.287 -0.001 0.000 0.948 28 K CB -0.610 31.890 32.500 0.000 0.000 0.762 28 K HN 0.492 nan 8.250 nan 0.000 0.472 29 V N -0.251 119.662 119.914 -0.002 0.000 2.913 29 V HA -0.144 3.976 4.120 0.000 0.000 0.260 29 V C 2.192 178.285 176.094 -0.002 0.000 1.098 29 V CA 1.705 64.004 62.300 -0.002 0.000 1.121 29 V CB -1.029 30.793 31.823 -0.002 0.000 0.714 29 V HN 0.551 nan 8.190 nan 0.000 0.487 30 T N -2.384 112.168 114.554 -0.003 0.000 3.081 30 T HA 0.218 4.568 4.350 0.000 0.000 0.255 30 T C 0.656 175.355 174.700 -0.002 0.000 1.113 30 T CA -0.097 62.001 62.100 -0.003 0.000 1.082 30 T CB -0.286 68.579 68.868 -0.005 0.000 0.939 30 T HN 0.338 nan 8.240 nan 0.000 0.506 31 L N 2.738 123.961 121.223 -0.001 0.000 2.540 31 L HA 0.470 4.810 4.340 0.000 0.000 0.276 31 L C 0.929 177.800 176.870 0.002 0.000 1.212 31 L CA 1.727 56.567 54.840 0.000 0.000 0.893 31 L CB -0.696 41.364 42.059 0.002 0.000 1.138 31 L HN 0.758 nan 8.230 nan 0.000 0.491 32 G N 4.305 113.105 108.800 0.000 0.000 2.707 32 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 32 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 32 G C -1.936 172.961 174.900 -0.006 0.000 1.315 32 G CA -0.319 44.781 45.100 -0.000 0.000 0.832 32 G HN 0.587 nan 8.290 nan 0.000 0.573 33 P HA 0.018 nan 4.420 nan 0.000 0.225 33 P C 0.821 178.113 177.300 -0.013 0.000 1.148 33 P CA 1.076 64.165 63.100 -0.018 0.000 0.779 33 P CB 0.166 31.846 31.700 -0.034 0.000 0.780 34 K N 0.249 120.646 120.400 -0.005 0.000 2.498 34 K HA 0.256 4.576 4.320 0.000 0.000 0.207 34 K C 1.059 177.659 176.600 0.001 0.000 1.033 34 K CA -0.245 56.041 56.287 -0.001 0.000 1.138 34 K CB 0.262 32.766 32.500 0.006 0.000 0.860 34 K HN 0.045 nan 8.250 nan 0.000 0.490 35 G N 1.721 110.520 108.800 -0.001 0.000 2.474 35 G HA2 0.009 3.969 3.960 0.000 0.000 0.233 35 G HA3 0.009 3.969 3.960 0.000 0.000 0.233 35 G C 0.156 175.055 174.900 -0.002 0.000 1.278 35 G CA -0.291 44.808 45.100 -0.001 0.000 0.861 35 G HN 0.073 nan 8.290 nan 0.000 0.567 36 R N 0.947 121.446 120.500 -0.001 0.000 2.549 36 R HA 0.217 4.557 4.340 0.000 0.000 0.267 36 R C 0.077 176.375 176.300 -0.003 0.000 1.045 36 R CA -0.765 55.334 56.100 -0.002 0.000 1.115 36 R CB 0.470 30.769 30.300 -0.001 0.000 1.121 36 R HN 0.649 nan 8.270 nan 0.000 0.543 37 N N -0.830 117.868 118.700 -0.003 0.000 2.524 37 N HA 0.292 5.032 4.740 0.000 0.000 0.283 37 N C -0.901 174.606 175.510 -0.005 0.000 1.142 37 N CA -0.386 52.662 53.050 -0.004 0.000 0.984 37 N CB 1.293 39.778 38.487 -0.003 0.000 1.155 37 N HN 0.082 nan 8.380 nan 0.000 0.467 38 V N 2.018 121.928 119.914 -0.006 0.000 2.555 38 V HA 0.354 4.474 4.120 0.000 0.000 0.302 38 V C -0.448 175.642 176.094 -0.007 0.000 1.038 38 V CA -0.766 61.530 62.300 -0.007 0.000 0.887 38 V CB 1.907 33.725 31.823 -0.008 0.000 0.991 38 V HN 0.321 nan 8.190 nan 0.000 0.434 39 V N 6.365 126.274 119.914 -0.008 0.000 2.347 39 V HA 0.453 4.573 4.120 0.000 0.000 0.280 39 V C -0.205 175.882 176.094 -0.012 0.000 1.021 39 V CA -0.411 61.884 62.300 -0.009 0.000 0.847 39 V CB 1.263 33.081 31.823 -0.008 0.000 0.990 39 V HN 0.593 nan 8.190 nan 0.000 0.444 40 L N 3.850 125.065 121.223 -0.013 0.000 2.287 40 L HA 0.522 4.862 4.340 0.000 0.000 0.287 40 L C 0.027 176.885 176.870 -0.019 0.000 1.022 40 L CA -0.518 54.312 54.840 -0.016 0.000 0.814 40 L CB 1.588 43.638 42.059 -0.016 0.000 1.217 40 L HN 0.530 nan 8.230 nan 0.000 0.420 41 D N 3.093 123.477 120.400 -0.026 0.000 2.360 41 D HA 0.273 4.913 4.640 0.000 0.000 0.242 41 D C -0.538 175.737 176.300 -0.041 0.000 1.184 41 D CA 0.210 54.190 54.000 -0.034 0.000 0.930 41 D CB 0.948 41.722 40.800 -0.042 0.000 1.161 41 D HN 0.341 nan 8.370 nan 0.000 0.447 42 K N -0.140 120.230 120.400 -0.050 0.000 2.426 42 K HA 0.231 4.552 4.320 0.000 0.000 0.251 42 K C 0.964 177.488 176.600 -0.127 0.000 0.941 42 K CA -0.580 55.672 56.287 -0.057 0.000 0.808 42 K CB 1.821 34.311 32.500 -0.017 0.000 1.265 42 K HN 0.418 nan 8.250 nan 0.000 0.432 43 S N 0.954 116.540 115.700 -0.190 0.000 2.382 43 S HA -0.046 4.424 4.470 0.000 0.000 0.228 43 S C 0.353 174.507 174.600 -0.743 0.000 1.027 43 S CA 0.869 58.787 58.200 -0.470 0.000 0.991 43 S CB -0.219 62.691 63.200 -0.482 0.000 0.823 43 S HN 0.405 nan 8.310 nan 0.000 0.469 44 F N 1.194 121.142 119.950 -0.004 0.000 2.562 44 F HA 0.698 5.225 4.527 0.000 0.000 0.319 44 F C 0.797 176.595 175.800 -0.003 0.000 1.154 44 F CA -0.009 57.989 58.000 -0.003 0.000 0.931 44 F CB 1.774 40.773 39.000 -0.003 0.000 1.198 44 F HN 0.471 nan 8.300 nan 0.000 0.444 45 G N 1.348 110.249 108.800 0.169 0.000 2.297 45 G HA2 0.436 4.396 3.960 0.000 0.000 0.209 45 G HA3 0.436 4.396 3.960 0.000 0.000 0.209 45 G C -1.646 173.284 174.900 0.050 0.000 1.267 45 G CA -0.395 44.762 45.100 0.096 0.000 1.127 45 G HN 1.051 nan 8.290 nan 0.000 0.498 46 A N 0.652 123.493 122.820 0.034 0.000 2.312 46 A HA 0.885 5.206 4.320 0.000 0.000 0.326 46 A C -1.932 175.658 177.584 0.010 0.000 1.172 46 A CA -0.893 51.155 52.037 0.018 0.000 0.821 46 A CB 0.473 19.482 19.000 0.016 0.000 1.166 46 A HN 0.639 nan 8.150 nan 0.000 0.493 47 P HA 0.166 nan 4.420 nan 0.000 0.269 47 P C -0.212 177.087 177.300 -0.002 0.000 1.211 47 P CA 0.267 63.364 63.100 -0.005 0.000 0.781 47 P CB 0.330 32.025 31.700 -0.008 0.000 0.877 48 T N 2.156 116.708 114.554 -0.004 0.000 2.799 48 T HA 0.474 4.824 4.350 0.000 0.000 0.286 48 T C 0.245 174.942 174.700 -0.004 0.000 0.973 48 T CA -0.214 61.885 62.100 -0.003 0.000 1.035 48 T CB 0.019 68.885 68.868 -0.004 0.000 0.932 48 T HN 0.174 nan 8.240 nan 0.000 0.469 49 I N 3.042 123.610 120.570 -0.003 0.000 2.330 49 I HA 0.429 4.599 4.170 0.000 0.000 0.289 49 I C 0.422 176.537 176.117 -0.004 0.000 1.001 49 I CA -0.396 60.901 61.300 -0.003 0.000 1.193 49 I CB 1.543 39.542 38.000 -0.002 0.000 1.345 49 I HN 0.505 nan 8.210 nan 0.000 0.461 50 T N 4.596 119.147 114.554 -0.005 0.000 2.896 50 T HA 0.411 4.761 4.350 0.000 0.000 0.297 50 T C 0.017 174.714 174.700 -0.005 0.000 1.108 50 T CA -0.588 61.510 62.100 -0.005 0.000 1.004 50 T CB 1.708 70.572 68.868 -0.006 0.000 1.159 50 T HN 0.621 nan 8.240 nan 0.000 0.499 51 K N 1.564 121.961 120.400 -0.005 0.000 2.478 51 K HA 0.190 4.510 4.320 0.000 0.000 0.205 51 K C -0.660 175.936 176.600 -0.006 0.000 1.033 51 K CA -0.231 56.053 56.287 -0.005 0.000 1.091 51 K CB 0.483 32.980 32.500 -0.005 0.000 0.844 51 K HN 0.446 nan 8.250 nan 0.000 0.507 52 D N 0.340 120.736 120.400 -0.007 0.000 2.441 52 D HA 0.105 4.745 4.640 0.000 0.000 0.221 52 D C 1.266 177.560 176.300 -0.011 0.000 1.156 52 D CA -0.171 53.824 54.000 -0.009 0.000 0.896 52 D CB 0.995 41.790 40.800 -0.008 0.000 1.028 52 D HN 0.218 nan 8.370 nan 0.000 0.509 53 G N 2.349 111.143 108.800 -0.011 0.000 2.503 53 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 53 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 53 G C 1.523 176.413 174.900 -0.017 0.000 1.131 53 G CA 0.907 45.999 45.100 -0.013 0.000 0.756 53 G HN 0.483 nan 8.290 nan 0.000 0.572 54 V N 0.789 120.691 119.914 -0.020 0.000 2.358 54 V HA -0.178 3.942 4.120 0.000 0.000 0.246 54 V C 3.087 179.167 176.094 -0.023 0.000 1.047 54 V CA 2.202 64.487 62.300 -0.025 0.000 1.035 54 V CB -0.513 31.292 31.823 -0.030 0.000 0.658 54 V HN 0.387 nan 8.190 nan 0.000 0.452 55 S N -0.085 115.604 115.700 -0.019 0.000 2.370 55 S HA -0.173 4.297 4.470 0.000 0.000 0.226 55 S C 2.008 176.598 174.600 -0.018 0.000 1.033 55 S CA 1.570 59.759 58.200 -0.017 0.000 1.011 55 S CB -0.231 62.961 63.200 -0.013 0.000 0.852 55 S HN 0.399 nan 8.310 nan 0.000 0.457 56 V N 2.060 121.965 119.914 -0.016 0.000 2.295 56 V HA -0.195 3.925 4.120 0.000 0.000 0.246 56 V C 2.682 178.766 176.094 -0.018 0.000 1.049 56 V CA 1.654 63.944 62.300 -0.016 0.000 1.024 56 V CB -1.325 30.490 31.823 -0.013 0.000 0.648 56 V HN 0.538 nan 8.190 nan 0.000 0.447 57 A N -0.115 122.694 122.820 -0.019 0.000 1.917 57 A HA -0.312 4.008 4.320 0.000 0.000 0.219 57 A C 2.422 179.992 177.584 -0.024 0.000 1.182 57 A CA 2.293 54.317 52.037 -0.021 0.000 0.633 57 A CB -0.672 18.313 19.000 -0.025 0.000 0.819 57 A HN 0.464 nan 8.150 nan 0.000 0.448 58 R N -0.619 119.866 120.500 -0.026 0.000 2.127 58 R HA -0.140 4.201 4.340 0.000 0.000 0.238 58 R C 1.365 177.649 176.300 -0.027 0.000 1.134 58 R CA 1.520 57.604 56.100 -0.028 0.000 0.975 58 R CB -0.105 30.178 30.300 -0.027 0.000 0.865 58 R HN 0.482 nan 8.270 nan 0.000 0.447 59 E N 0.177 120.363 120.200 -0.024 0.000 2.435 59 E HA -0.009 4.341 4.350 0.000 0.000 0.195 59 E C 0.231 176.817 176.600 -0.023 0.000 1.029 59 E CA 0.184 56.570 56.400 -0.024 0.000 0.865 59 E CB 0.210 29.897 29.700 -0.023 0.000 0.833 59 E HN 0.227 nan 8.360 nan 0.000 0.510 60 I N 2.058 122.615 120.570 -0.022 0.000 2.436 60 I HA 0.128 4.298 4.170 0.000 0.000 0.289 60 I C 0.349 176.453 176.117 -0.021 0.000 1.083 60 I CA 0.231 61.519 61.300 -0.020 0.000 1.372 60 I CB 0.042 38.032 38.000 -0.017 0.000 1.408 60 I HN -0.067 nan 8.210 nan 0.000 0.516 61 E N 7.047 127.235 120.200 -0.021 0.000 2.291 61 E HA 0.467 4.817 4.350 0.000 0.000 0.276 61 E C -1.594 174.994 176.600 -0.021 0.000 0.896 61 E CA -0.584 55.802 56.400 -0.024 0.000 0.774 61 E CB 1.958 31.642 29.700 -0.027 0.000 1.227 61 E HN 0.439 nan 8.360 nan 0.000 0.413 62 L N 3.386 124.597 121.223 -0.019 0.000 2.360 62 L HA 0.357 4.697 4.340 0.000 0.000 0.271 62 L C 1.553 178.412 176.870 -0.019 0.000 1.057 62 L CA -0.361 54.471 54.840 -0.014 0.000 0.803 62 L CB 1.413 43.469 42.059 -0.005 0.000 1.207 62 L HN 0.752 nan 8.230 nan 0.000 0.445 63 E N 0.910 121.102 120.200 -0.013 0.000 2.047 63 E HA -0.179 4.171 4.350 0.000 0.000 0.191 63 E C 0.541 177.133 176.600 -0.013 0.000 0.987 63 E CA 0.602 56.993 56.400 -0.014 0.000 0.799 63 E CB 0.248 29.944 29.700 -0.008 0.000 0.752 63 E HN 0.654 nan 8.360 nan 0.000 0.449 64 D N 0.736 121.139 120.400 0.005 0.000 2.382 64 D HA -0.056 4.584 4.640 0.000 0.000 0.259 64 D C 0.638 176.930 176.300 -0.012 0.000 1.224 64 D CA 0.059 54.073 54.000 0.024 0.000 0.894 64 D CB 0.900 41.740 40.800 0.068 0.000 1.127 64 D HN 0.079 nan 8.370 nan 0.000 0.487 65 K N 3.496 123.840 120.400 -0.093 0.000 2.113 65 K HA -0.189 4.131 4.320 0.000 0.000 0.208 65 K C 1.871 178.304 176.600 -0.278 0.000 1.047 65 K CA 1.237 57.384 56.287 -0.234 0.000 0.928 65 K CB -0.280 31.988 32.500 -0.387 0.000 0.716 65 K HN 0.482 nan 8.250 nan 0.000 0.446 66 F N 1.710 121.645 119.950 -0.025 0.000 2.128 66 F HA -0.063 4.464 4.527 0.000 0.000 0.295 66 F C 2.417 178.203 175.800 -0.022 0.000 1.100 66 F CA 1.072 59.054 58.000 -0.028 0.000 1.260 66 F CB -0.448 38.534 39.000 -0.031 0.000 1.009 66 F HN 0.090 nan 8.300 nan 0.000 0.476 67 E N -0.112 120.183 120.200 0.158 0.000 2.110 67 E HA -0.243 4.107 4.350 0.000 0.000 0.193 67 E C 1.788 178.410 176.600 0.037 0.000 0.988 67 E CA 1.224 57.674 56.400 0.083 0.000 0.804 67 E CB -0.325 29.412 29.700 0.062 0.000 0.745 67 E HN 0.315 nan 8.360 nan 0.000 0.458 68 N N 0.618 119.323 118.700 0.008 0.000 2.142 68 N HA -0.127 4.613 4.740 0.000 0.000 0.186 68 N C 1.727 177.225 175.510 -0.019 0.000 1.023 68 N CA 1.143 54.183 53.050 -0.018 0.000 0.852 68 N CB 0.026 38.487 38.487 -0.043 0.000 0.998 68 N HN 0.050 nan 8.380 nan 0.000 0.424 69 M N -0.678 118.907 119.600 -0.025 0.000 2.149 69 M HA -0.038 4.442 4.480 0.000 0.000 0.261 69 M C 2.115 178.419 176.300 0.007 0.000 1.064 69 M CA 1.635 56.924 55.300 -0.019 0.000 1.102 69 M CB -0.491 32.097 32.600 -0.020 0.000 1.369 69 M HN 0.308 nan 8.290 nan 0.000 0.408 70 G N -0.139 108.676 108.800 0.026 0.000 2.421 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 70 G C 1.616 176.524 174.900 0.013 0.000 1.171 70 G CA 1.017 46.133 45.100 0.026 0.000 0.775 70 G HN 0.546 nan 8.290 nan 0.000 0.543 71 A N -0.012 122.812 122.820 0.007 0.000 1.873 71 A HA -0.050 4.270 4.320 0.000 0.000 0.215 71 A C 2.405 179.985 177.584 -0.008 0.000 1.186 71 A CA 1.946 53.982 52.037 -0.001 0.000 0.616 71 A CB -0.374 18.623 19.000 -0.004 0.000 0.823 71 A HN 0.301 nan 8.150 nan 0.000 0.442 72 Q N -0.478 119.314 119.800 -0.012 0.000 2.170 72 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 72 Q C 2.096 178.087 176.000 -0.014 0.000 0.976 72 Q CA 1.524 57.317 55.803 -0.018 0.000 0.858 72 Q CB -0.568 28.155 28.738 -0.024 0.000 0.907 72 Q HN 0.790 nan 8.270 nan 0.000 0.433 73 M N -0.279 119.317 119.600 -0.006 0.000 2.077 73 M HA -0.122 4.358 4.480 0.000 0.000 0.261 73 M C 2.309 178.609 176.300 0.001 0.000 1.070 73 M CA 1.478 56.778 55.300 -0.000 0.000 1.125 73 M CB -0.512 32.093 32.600 0.009 0.000 1.339 73 M HN 0.168 nan 8.290 nan 0.000 0.409 74 V N -0.196 119.720 119.914 0.003 0.000 2.548 74 V HA -0.210 3.910 4.120 0.000 0.000 0.249 74 V C 2.114 178.202 176.094 -0.010 0.000 1.055 74 V CA 1.906 64.209 62.300 0.005 0.000 1.065 74 V CB -0.663 31.166 31.823 0.010 0.000 0.681 74 V HN 0.468 nan 8.190 nan 0.000 0.462 75 K N -0.560 119.831 120.400 -0.016 0.000 2.063 75 K HA -0.225 4.095 4.320 0.000 0.000 0.208 75 K C 2.332 178.907 176.600 -0.042 0.000 1.048 75 K CA 1.973 58.244 56.287 -0.027 0.000 0.928 75 K CB -0.161 32.325 32.500 -0.025 0.000 0.713 75 K HN 0.562 nan 8.250 nan 0.000 0.442 76 E N 0.140 120.317 120.200 -0.039 0.000 2.028 76 E HA -0.144 4.207 4.350 0.000 0.000 0.191 76 E C 2.057 178.606 176.600 -0.084 0.000 0.988 76 E CA 1.603 57.972 56.400 -0.052 0.000 0.799 76 E CB -0.128 29.552 29.700 -0.034 0.000 0.755 76 E HN 0.319 nan 8.360 nan 0.000 0.447 77 V N -1.017 118.861 119.914 -0.061 0.000 2.667 77 V HA 0.035 4.155 4.120 0.000 0.000 0.252 77 V C 2.236 178.218 176.094 -0.187 0.000 1.065 77 V CA 1.569 63.813 62.300 -0.094 0.000 1.083 77 V CB -0.597 31.263 31.823 0.063 0.000 0.692 77 V HN 0.162 nan 8.190 nan 0.000 0.468 78 A N 1.825 124.587 122.820 -0.098 0.000 1.902 78 A HA -0.152 4.168 4.320 0.000 0.000 0.217 78 A C 2.617 180.105 177.584 -0.161 0.000 1.181 78 A CA 2.419 54.402 52.037 -0.090 0.000 0.623 78 A CB -1.052 17.923 19.000 -0.041 0.000 0.818 78 A HN 0.977 nan 8.150 nan 0.000 0.443 79 S N -0.094 115.512 115.700 -0.157 0.000 2.423 79 S HA -0.160 4.310 4.470 0.000 0.000 0.231 79 S C 1.778 176.230 174.600 -0.248 0.000 1.014 79 S CA 1.412 59.517 58.200 -0.160 0.000 0.965 79 S CB -0.399 62.731 63.200 -0.116 0.000 0.785 79 S HN 0.589 nan 8.310 nan 0.000 0.495 80 K N 1.376 121.537 120.400 -0.399 0.000 2.152 80 K HA -0.002 4.318 4.320 0.000 0.000 0.206 80 K C 2.483 178.689 176.600 -0.656 0.000 1.048 80 K CA 1.169 57.096 56.287 -0.601 0.000 0.933 80 K CB -0.547 31.356 32.500 -0.995 0.000 0.721 80 K HN 0.547 nan 8.250 nan 0.000 0.447 81 A N 1.784 124.244 122.820 -0.600 0.000 1.858 81 A HA -0.228 4.092 4.320 0.000 0.000 0.216 81 A C 1.914 179.436 177.584 -0.102 0.000 1.190 81 A CA 1.914 53.834 52.037 -0.195 0.000 0.617 81 A CB -0.758 18.229 19.000 -0.022 0.000 0.827 81 A HN 0.276 nan 8.150 nan 0.000 0.443 82 N N 0.111 118.738 118.700 -0.121 0.000 2.137 82 N HA -0.157 4.583 4.740 0.000 0.000 0.190 82 N C 1.144 176.582 175.510 -0.119 0.000 1.017 82 N CA 1.692 54.681 53.050 -0.102 0.000 0.859 82 N CB -0.194 38.231 38.487 -0.103 0.000 1.002 82 N HN 0.454 nan 8.380 nan 0.000 0.428 83 D N -0.460 119.861 120.400 -0.131 0.000 2.117 83 D HA -0.052 4.588 4.640 0.000 0.000 0.198 83 D C 1.729 177.986 176.300 -0.071 0.000 0.982 83 D CA 1.153 55.085 54.000 -0.114 0.000 0.828 83 D CB -0.413 40.316 40.800 -0.118 0.000 0.967 83 D HN 0.349 nan 8.370 nan 0.000 0.464 84 A N 0.263 123.061 122.820 -0.037 0.000 1.968 84 A HA 0.226 4.546 4.320 0.000 0.000 0.217 84 A C 1.918 179.520 177.584 0.030 0.000 1.169 84 A CA 1.728 53.785 52.037 0.033 0.000 0.638 84 A CB 0.036 19.120 19.000 0.140 0.000 0.812 84 A HN 0.221 nan 8.150 nan 0.000 0.446 85 A N -2.782 120.044 122.820 0.010 0.000 2.628 85 A HA 0.479 4.799 4.320 0.000 0.000 0.267 85 A C 1.472 179.045 177.584 -0.018 0.000 1.159 85 A CA 0.926 52.971 52.037 0.014 0.000 0.972 85 A CB -0.409 18.611 19.000 0.035 0.000 1.211 85 A HN 1.820 nan 8.150 nan 0.000 0.576 86 G N -0.473 108.276 108.800 -0.086 0.000 2.166 86 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 86 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 86 G C -0.143 174.702 174.900 -0.092 0.000 0.986 86 G CA 0.801 45.800 45.100 -0.168 0.000 0.683 86 G HN 0.909 nan 8.290 nan 0.000 0.527 87 D N -3.203 117.166 120.400 -0.051 0.000 2.755 87 D HA 0.559 5.199 4.640 0.000 0.000 0.277 87 D C 0.824 177.116 176.300 -0.013 0.000 1.261 87 D CA 1.396 55.379 54.000 -0.028 0.000 0.759 87 D CB 0.317 41.112 40.800 -0.008 0.000 1.279 87 D HN 1.350 nan 8.370 nan 0.000 0.420 88 G N -0.155 108.640 108.800 -0.008 0.000 2.184 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.206 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.206 88 G C 1.063 175.963 174.900 -0.001 0.000 0.995 88 G CA 1.389 46.492 45.100 0.005 0.000 0.651 88 G HN 0.964 nan 8.290 nan 0.000 0.511 89 T N -1.445 113.096 114.554 -0.022 0.000 2.652 89 T HA -0.130 4.220 4.350 0.000 0.000 0.267 89 T C 2.220 176.912 174.700 -0.014 0.000 1.039 89 T CA 2.658 64.740 62.100 -0.030 0.000 1.153 89 T CB -0.919 67.920 68.868 -0.047 0.000 0.863 89 T HN 0.318 nan 8.240 nan 0.000 0.428 90 T N 1.916 116.463 114.554 -0.012 0.000 2.652 90 T HA -0.131 4.219 4.350 0.000 0.000 0.267 90 T C 2.282 176.983 174.700 0.002 0.000 1.039 90 T CA 1.994 64.090 62.100 -0.006 0.000 1.153 90 T CB -1.115 67.749 68.868 -0.006 0.000 0.863 90 T HN 0.531 nan 8.240 nan 0.000 0.428 91 T N 2.014 116.572 114.554 0.006 0.000 2.684 91 T HA -0.111 4.239 4.350 0.000 0.000 0.267 91 T C 2.365 177.077 174.700 0.020 0.000 1.036 91 T CA 1.338 63.445 62.100 0.013 0.000 1.148 91 T CB -0.655 68.222 68.868 0.017 0.000 0.863 91 T HN 0.451 nan 8.240 nan 0.000 0.436 92 A N 1.110 123.945 122.820 0.026 0.000 1.940 92 A HA -0.158 4.162 4.320 0.000 0.000 0.219 92 A C 2.558 180.159 177.584 0.028 0.000 1.176 92 A CA 2.218 54.279 52.037 0.040 0.000 0.631 92 A CB -1.248 17.783 19.000 0.051 0.000 0.814 92 A HN 0.496 nan 8.150 nan 0.000 0.446 93 T N -0.354 114.208 114.554 0.014 0.000 2.737 93 T HA -0.125 4.225 4.350 0.000 0.000 0.265 93 T C 2.017 176.723 174.700 0.011 0.000 1.038 93 T CA 1.956 64.061 62.100 0.009 0.000 1.144 93 T CB -0.682 68.186 68.868 -0.000 0.000 0.866 93 T HN 0.687 nan 8.240 nan 0.000 0.434 94 V N 0.409 120.328 119.914 0.010 0.000 2.548 94 V HA 0.026 4.146 4.120 0.000 0.000 0.249 94 V C 2.188 178.289 176.094 0.012 0.000 1.055 94 V CA 1.318 63.624 62.300 0.009 0.000 1.065 94 V CB -0.980 30.848 31.823 0.007 0.000 0.681 94 V HN 0.449 nan 8.190 nan 0.000 0.462 95 L N 0.516 121.749 121.223 0.016 0.000 2.093 95 L HA -0.017 4.324 4.340 0.000 0.000 0.208 95 L C 3.040 179.921 176.870 0.019 0.000 1.085 95 L CA 1.601 56.452 54.840 0.019 0.000 0.755 95 L CB -0.841 41.233 42.059 0.024 0.000 0.904 95 L HN 0.464 nan 8.230 nan 0.000 0.435 96 A N -0.445 122.388 122.820 0.022 0.000 1.902 96 A HA -0.283 4.037 4.320 0.000 0.000 0.217 96 A C 2.248 179.842 177.584 0.017 0.000 1.181 96 A CA 1.786 53.836 52.037 0.023 0.000 0.623 96 A CB -0.581 18.434 19.000 0.026 0.000 0.818 96 A HN 0.493 nan 8.150 nan 0.000 0.443 97 Q N -0.457 119.351 119.800 0.013 0.000 2.124 97 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 97 Q C 2.118 178.123 176.000 0.010 0.000 0.977 97 Q CA 1.656 57.466 55.803 0.011 0.000 0.850 97 Q CB -0.339 28.404 28.738 0.008 0.000 0.901 97 Q HN 0.598 nan 8.270 nan 0.000 0.429 98 A N 0.883 123.709 122.820 0.010 0.000 1.873 98 A HA -0.137 4.183 4.320 0.000 0.000 0.215 98 A C 1.999 179.588 177.584 0.009 0.000 1.186 98 A CA 1.357 53.399 52.037 0.009 0.000 0.616 98 A CB -0.639 18.366 19.000 0.009 0.000 0.823 98 A HN 0.476 nan 8.150 nan 0.000 0.442 99 I N -0.306 120.271 120.570 0.011 0.000 2.179 99 I HA -0.250 3.920 4.170 0.000 0.000 0.242 99 I C 2.337 178.460 176.117 0.011 0.000 1.088 99 I CA 1.330 62.636 61.300 0.011 0.000 1.357 99 I CB -0.432 37.576 38.000 0.013 0.000 1.051 99 I HN 0.291 nan 8.210 nan 0.000 0.409 100 I N 0.440 121.017 120.570 0.012 0.000 2.179 100 I HA -0.269 3.901 4.170 0.000 0.000 0.242 100 I C 2.624 178.747 176.117 0.010 0.000 1.088 100 I CA 1.556 62.864 61.300 0.012 0.000 1.357 100 I CB -0.612 37.396 38.000 0.014 0.000 1.051 100 I HN 0.246 nan 8.210 nan 0.000 0.409 101 T N 0.299 114.859 114.554 0.009 0.000 2.652 101 T HA -0.180 4.170 4.350 0.000 0.000 0.267 101 T C 1.843 176.547 174.700 0.006 0.000 1.039 101 T CA 1.404 63.508 62.100 0.007 0.000 1.153 101 T CB -0.169 68.702 68.868 0.006 0.000 0.863 101 T HN 0.283 nan 8.240 nan 0.000 0.428 102 E N 0.556 120.760 120.200 0.006 0.000 2.072 102 E HA 0.002 4.352 4.350 0.000 0.000 0.190 102 E C 2.578 179.181 176.600 0.006 0.000 0.982 102 E CA 1.028 57.431 56.400 0.005 0.000 0.803 102 E CB -0.929 28.774 29.700 0.005 0.000 0.755 102 E HN 0.554 nan 8.360 nan 0.000 0.453 103 G N 1.530 110.334 108.800 0.007 0.000 2.469 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 103 G C 1.733 176.638 174.900 0.007 0.000 1.150 103 G CA 0.697 45.801 45.100 0.007 0.000 0.763 103 G HN 0.189 nan 8.290 nan 0.000 0.561 104 L N -0.297 120.930 121.223 0.007 0.000 2.141 104 L HA -0.017 4.323 4.340 0.000 0.000 0.209 104 L C 2.959 179.832 176.870 0.005 0.000 1.094 104 L CA 1.039 55.883 54.840 0.007 0.000 0.763 104 L CB -0.293 41.770 42.059 0.007 0.000 0.908 104 L HN 0.193 nan 8.230 nan 0.000 0.437 105 K N 0.173 120.576 120.400 0.004 0.000 2.026 105 K HA -0.169 4.151 4.320 0.000 0.000 0.208 105 K C 2.255 178.857 176.600 0.003 0.000 1.048 105 K CA 1.456 57.745 56.287 0.003 0.000 0.929 105 K CB -0.254 32.248 32.500 0.003 0.000 0.713 105 K HN 0.272 nan 8.250 nan 0.000 0.439 106 A N 0.928 123.751 122.820 0.004 0.000 1.940 106 A HA -0.149 4.171 4.320 0.000 0.000 0.219 106 A C 2.330 179.916 177.584 0.004 0.000 1.176 106 A CA 1.591 53.630 52.037 0.003 0.000 0.631 106 A CB -0.684 18.318 19.000 0.004 0.000 0.814 106 A HN 0.098 nan 8.150 nan 0.000 0.446 107 V N -0.269 119.648 119.914 0.005 0.000 2.295 107 V HA -0.240 3.880 4.120 0.000 0.000 0.246 107 V C 3.031 179.127 176.094 0.004 0.000 1.049 107 V CA 1.933 64.237 62.300 0.006 0.000 1.024 107 V CB -1.220 30.608 31.823 0.008 0.000 0.648 107 V HN 0.615 nan 8.190 nan 0.000 0.447 108 A N -0.065 122.757 122.820 0.004 0.000 2.019 108 A HA -0.020 4.300 4.320 0.000 0.000 0.219 108 A C 2.232 179.816 177.584 0.001 0.000 1.164 108 A CA 1.668 53.706 52.037 0.002 0.000 0.644 108 A CB -0.567 18.434 19.000 0.001 0.000 0.805 108 A HN 0.593 nan 8.150 nan 0.000 0.449 109 A N -1.764 121.057 122.820 0.001 0.000 2.235 109 A HA 0.394 4.714 4.320 0.000 0.000 0.208 109 A C 1.743 179.327 177.584 0.000 0.000 1.172 109 A CA 1.238 53.276 52.037 0.001 0.000 0.786 109 A CB -0.901 18.100 19.000 0.001 0.000 0.804 109 A HN 1.854 nan 8.150 nan 0.000 0.479 110 G N -1.888 106.912 108.800 0.001 0.000 2.141 110 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 110 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 110 G C 0.150 175.051 174.900 0.001 0.000 0.984 110 G CA 0.232 45.332 45.100 0.001 0.000 0.660 110 G HN 0.378 nan 8.290 nan 0.000 0.525 111 M N 0.485 120.086 119.600 0.002 0.000 2.255 111 M HA 0.249 4.729 4.480 0.000 0.000 0.336 111 M C 0.712 177.014 176.300 0.004 0.000 1.135 111 M CA -0.588 54.714 55.300 0.003 0.000 1.145 111 M CB 0.445 33.047 32.600 0.003 0.000 1.473 111 M HN 0.127 nan 8.290 nan 0.000 0.462 112 N N 2.584 121.286 118.700 0.004 0.000 2.438 112 N HA 0.073 4.813 4.740 0.000 0.000 0.267 112 N C -2.072 173.442 175.510 0.006 0.000 1.222 112 N CA -1.202 51.850 53.050 0.005 0.000 0.930 112 N CB 1.003 39.492 38.487 0.004 0.000 1.083 112 N HN 0.288 nan 8.380 nan 0.000 0.476 113 P HA -0.146 nan 4.420 nan 0.000 0.215 113 P C 1.667 178.973 177.300 0.009 0.000 1.157 113 P CA 1.414 64.519 63.100 0.010 0.000 0.874 113 P CB 0.212 31.920 31.700 0.013 0.000 0.790 114 M N -0.787 118.818 119.600 0.008 0.000 2.117 114 M HA -0.142 4.338 4.480 0.000 0.000 0.262 114 M C 1.579 177.882 176.300 0.005 0.000 1.065 114 M CA 1.697 57.001 55.300 0.007 0.000 1.114 114 M CB -1.831 30.773 32.600 0.007 0.000 1.361 114 M HN -0.005 nan 8.290 nan 0.000 0.408 115 D N 0.440 120.843 120.400 0.004 0.000 2.144 115 D HA -0.046 4.594 4.640 0.000 0.000 0.200 115 D C 2.343 178.645 176.300 0.003 0.000 0.978 115 D CA 0.903 54.905 54.000 0.003 0.000 0.833 115 D CB -0.112 40.690 40.800 0.003 0.000 0.961 115 D HN 0.327 nan 8.370 nan 0.000 0.470 116 L N 0.769 121.995 121.223 0.004 0.000 2.042 116 L HA -0.204 4.136 4.340 0.000 0.000 0.210 116 L C 2.546 179.418 176.870 0.004 0.000 1.076 116 L CA 1.232 56.075 54.840 0.004 0.000 0.749 116 L CB -0.324 41.738 42.059 0.006 0.000 0.893 116 L HN -0.011 nan 8.230 nan 0.000 0.432 117 K N 0.231 120.634 120.400 0.005 0.000 2.057 117 K HA -0.219 4.101 4.320 0.000 0.000 0.207 117 K C 2.322 178.923 176.600 0.002 0.000 1.049 117 K CA 1.258 57.548 56.287 0.004 0.000 0.931 117 K CB -0.027 32.477 32.500 0.006 0.000 0.714 117 K HN 0.069 nan 8.250 nan 0.000 0.440 118 R N -0.302 120.199 120.500 0.001 0.000 2.081 118 R HA -0.103 4.237 4.340 0.000 0.000 0.235 118 R C 2.309 178.609 176.300 -0.001 0.000 1.131 118 R CA 1.721 57.820 56.100 -0.000 0.000 0.960 118 R CB -0.536 29.764 30.300 0.000 0.000 0.856 118 R HN 0.425 nan 8.270 nan 0.000 0.436 119 G N 0.782 109.582 108.800 0.000 0.000 2.421 119 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 119 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 119 G C 1.440 176.340 174.900 -0.000 0.000 1.171 119 G CA 0.852 45.952 45.100 0.000 0.000 0.775 119 G HN 0.243 nan 8.290 nan 0.000 0.543 120 I N 1.112 121.682 120.570 0.000 0.000 2.127 120 I HA -0.184 3.986 4.170 0.000 0.000 0.241 120 I C 2.380 178.495 176.117 -0.003 0.000 1.075 120 I CA 1.446 62.746 61.300 0.000 0.000 1.334 120 I CB -0.231 37.770 38.000 0.002 0.000 1.040 120 I HN 0.077 nan 8.210 nan 0.000 0.405 121 D N 0.745 121.142 120.400 -0.005 0.000 2.123 121 D HA -0.225 4.415 4.640 0.000 0.000 0.196 121 D C 2.058 178.352 176.300 -0.010 0.000 0.992 121 D CA 1.280 55.273 54.000 -0.010 0.000 0.833 121 D CB -0.275 40.518 40.800 -0.011 0.000 0.954 121 D HN 0.306 nan 8.370 nan 0.000 0.455 122 K N 0.720 121.116 120.400 -0.006 0.000 2.057 122 K HA -0.107 4.213 4.320 0.000 0.000 0.207 122 K C 2.035 178.633 176.600 -0.005 0.000 1.049 122 K CA 1.337 57.621 56.287 -0.005 0.000 0.931 122 K CB -0.052 32.447 32.500 -0.003 0.000 0.714 122 K HN 0.026 nan 8.250 nan 0.000 0.440 123 A N 0.528 123.346 122.820 -0.003 0.000 1.933 123 A HA -0.104 4.216 4.320 0.000 0.000 0.218 123 A C 2.214 179.796 177.584 -0.003 0.000 1.175 123 A CA 1.632 53.668 52.037 -0.002 0.000 0.628 123 A CB -0.574 18.427 19.000 0.000 0.000 0.814 123 A HN 0.182 nan 8.150 nan 0.000 0.444 124 V N -0.352 119.558 119.914 -0.007 0.000 2.307 124 V HA -0.218 3.902 4.120 0.000 0.000 0.245 124 V C 2.734 178.819 176.094 -0.014 0.000 1.045 124 V CA 2.440 64.733 62.300 -0.011 0.000 1.024 124 V CB -1.323 30.489 31.823 -0.018 0.000 0.651 124 V HN 0.597 nan 8.190 nan 0.000 0.449 125 T N 0.564 115.109 114.554 -0.015 0.000 2.684 125 T HA -0.204 4.146 4.350 0.000 0.000 0.267 125 T C 2.095 176.789 174.700 -0.009 0.000 1.036 125 T CA 1.770 63.861 62.100 -0.015 0.000 1.148 125 T CB -0.500 68.359 68.868 -0.014 0.000 0.863 125 T HN 0.575 nan 8.240 nan 0.000 0.436 126 A N 1.613 124.429 122.820 -0.006 0.000 1.883 126 A HA 0.055 4.375 4.320 0.000 0.000 0.217 126 A C 2.686 180.270 177.584 -0.000 0.000 1.186 126 A CA 2.095 54.130 52.037 -0.002 0.000 0.624 126 A CB -1.274 17.726 19.000 -0.000 0.000 0.822 126 A HN 0.525 nan 8.150 nan 0.000 0.444 127 A N -0.717 122.103 122.820 -0.001 0.000 1.908 127 A HA -0.047 4.273 4.320 0.000 0.000 0.218 127 A C 2.227 179.811 177.584 0.001 0.000 1.181 127 A CA 1.921 53.959 52.037 0.002 0.000 0.627 127 A CB -0.972 18.029 19.000 0.002 0.000 0.818 127 A HN 0.450 nan 8.150 nan 0.000 0.445 128 V N 0.108 120.019 119.914 -0.005 0.000 2.427 128 V HA -0.189 3.931 4.120 0.000 0.000 0.248 128 V C 2.564 178.657 176.094 -0.002 0.000 1.051 128 V CA 2.038 64.334 62.300 -0.006 0.000 1.048 128 V CB -0.642 31.172 31.823 -0.015 0.000 0.666 128 V HN 0.501 nan 8.190 nan 0.000 0.456 129 E N -0.052 120.147 120.200 -0.002 0.000 2.047 129 E HA -0.212 4.139 4.350 0.000 0.000 0.191 129 E C 2.234 178.837 176.600 0.005 0.000 0.987 129 E CA 1.086 57.486 56.400 0.001 0.000 0.799 129 E CB -0.224 29.476 29.700 0.001 0.000 0.752 129 E HN 0.554 nan 8.360 nan 0.000 0.449 130 E N 0.537 120.741 120.200 0.006 0.000 2.209 130 E HA -0.137 4.213 4.350 0.000 0.000 0.196 130 E C 1.859 178.466 176.600 0.012 0.000 0.993 130 E CA 0.307 56.712 56.400 0.010 0.000 0.819 130 E CB -0.176 29.531 29.700 0.011 0.000 0.745 130 E HN 0.046 nan 8.360 nan 0.000 0.477 131 L N 0.484 121.713 121.223 0.010 0.000 2.072 131 L HA -0.060 4.280 4.340 0.000 0.000 0.205 131 L C 1.829 178.706 176.870 0.012 0.000 1.079 131 L CA 1.705 56.552 54.840 0.012 0.000 0.752 131 L CB -0.265 41.799 42.059 0.009 0.000 0.906 131 L HN -0.007 nan 8.230 nan 0.000 0.436 132 K N -1.043 119.362 120.400 0.009 0.000 2.057 132 K HA -0.112 4.208 4.320 0.000 0.000 0.207 132 K C 2.090 178.696 176.600 0.011 0.000 1.049 132 K CA 1.255 57.547 56.287 0.009 0.000 0.931 132 K CB -0.313 32.191 32.500 0.007 0.000 0.714 132 K HN 0.377 nan 8.250 nan 0.000 0.440 133 A N 1.505 124.332 122.820 0.011 0.000 1.877 133 A HA -0.162 4.158 4.320 0.000 0.000 0.216 133 A C 2.084 179.677 177.584 0.015 0.000 1.186 133 A CA 1.220 53.264 52.037 0.012 0.000 0.620 133 A CB -0.698 18.309 19.000 0.012 0.000 0.822 133 A HN 0.235 nan 8.150 nan 0.000 0.443 134 L N -0.038 121.196 121.223 0.017 0.000 2.191 134 L HA -0.073 4.267 4.340 0.000 0.000 0.212 134 L C 1.390 178.272 176.870 0.020 0.000 1.103 134 L CA 0.630 55.483 54.840 0.021 0.000 0.769 134 L CB -0.292 41.781 42.059 0.024 0.000 0.908 134 L HN 0.423 nan 8.230 nan 0.000 0.438 135 S N -0.466 115.244 115.700 0.017 0.000 2.552 135 S HA 0.095 4.565 4.470 0.000 0.000 0.289 135 S C -0.201 174.409 174.600 0.016 0.000 1.304 135 S CA -0.467 57.743 58.200 0.016 0.000 1.063 135 S CB 0.610 63.819 63.200 0.014 0.000 0.848 135 S HN 0.034 nan 8.310 nan 0.000 0.499 136 V N 8.332 128.255 119.914 0.016 0.000 2.435 136 V HA 0.404 4.524 4.120 0.000 0.000 0.290 136 V C -2.050 174.051 176.094 0.013 0.000 1.030 136 V CA -1.859 60.450 62.300 0.015 0.000 0.881 136 V CB 1.365 33.197 31.823 0.015 0.000 0.983 136 V HN 0.758 nan 8.190 nan 0.000 0.445 137 P HA 0.194 nan 4.420 nan 0.000 0.272 137 P C -0.641 176.666 177.300 0.010 0.000 1.230 137 P CA -0.251 62.855 63.100 0.011 0.000 0.788 137 P CB 0.489 32.195 31.700 0.010 0.000 0.949 138 C N 1.929 121.235 119.300 0.010 0.000 3.498 138 C HA 0.391 4.851 4.460 0.000 0.000 0.218 138 C C 1.101 176.096 174.990 0.008 0.000 1.284 138 C CA 0.081 59.104 59.018 0.009 0.000 1.343 138 C CB -1.455 26.291 27.740 0.010 0.000 1.825 138 C HN 0.519 nan 8.230 nan 0.000 0.518 139 S N 1.188 116.892 115.700 0.007 0.000 2.527 139 S HA 0.105 4.575 4.470 0.000 0.000 0.227 139 S C 0.334 174.937 174.600 0.005 0.000 1.059 139 S CA 0.225 58.429 58.200 0.006 0.000 0.919 139 S CB 0.084 63.288 63.200 0.007 0.000 0.805 139 S HN 0.955 nan 8.310 nan 0.000 0.500 140 D N 0.872 121.274 120.400 0.004 0.000 2.340 140 D HA 0.302 4.942 4.640 0.000 0.000 0.251 140 D C 1.066 177.367 176.300 0.002 0.000 1.080 140 D CA -0.217 53.785 54.000 0.003 0.000 0.971 140 D CB 0.756 41.558 40.800 0.003 0.000 1.137 140 D HN 0.034 nan 8.370 nan 0.000 0.475 141 S N 0.389 116.090 115.700 0.001 0.000 2.419 141 S HA -0.278 4.192 4.470 0.000 0.000 0.233 141 S C 1.606 176.206 174.600 0.000 0.000 1.016 141 S CA 1.155 59.355 58.200 -0.000 0.000 0.974 141 S CB -0.482 62.717 63.200 -0.001 0.000 0.786 141 S HN 0.620 nan 8.310 nan 0.000 0.492 142 K N 1.727 122.128 120.400 0.001 0.000 2.026 142 K HA -0.037 4.283 4.320 0.000 0.000 0.208 142 K C 2.341 178.942 176.600 0.002 0.000 1.048 142 K CA 1.253 57.541 56.287 0.001 0.000 0.929 142 K CB -0.661 31.840 32.500 0.002 0.000 0.713 142 K HN 0.437 nan 8.250 nan 0.000 0.439 143 A N 1.462 124.283 122.820 0.003 0.000 1.873 143 A HA -0.106 4.214 4.320 0.000 0.000 0.215 143 A C 2.112 179.698 177.584 0.003 0.000 1.186 143 A CA 1.442 53.481 52.037 0.004 0.000 0.616 143 A CB -0.623 18.380 19.000 0.005 0.000 0.823 143 A HN 0.361 nan 8.150 nan 0.000 0.442 144 I N -0.058 120.513 120.570 0.002 0.000 2.185 144 I HA -0.368 3.802 4.170 0.000 0.000 0.246 144 I C 2.942 179.059 176.117 -0.001 0.000 1.088 144 I CA 1.300 62.601 61.300 0.001 0.000 1.347 144 I CB -0.366 37.634 38.000 -0.000 0.000 1.041 144 I HN 0.392 nan 8.210 nan 0.000 0.415 145 A N 0.057 122.876 122.820 -0.001 0.000 1.873 145 A HA -0.230 4.090 4.320 0.000 0.000 0.215 145 A C 2.254 179.837 177.584 -0.002 0.000 1.186 145 A CA 1.395 53.431 52.037 -0.003 0.000 0.616 145 A CB -0.601 18.398 19.000 -0.003 0.000 0.823 145 A HN 0.450 nan 8.150 nan 0.000 0.442 146 Q N -0.384 119.416 119.800 -0.000 0.000 2.030 146 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 146 Q C 2.180 178.180 176.000 0.000 0.000 0.986 146 Q CA 1.945 57.748 55.803 -0.000 0.000 0.843 146 Q CB -0.470 28.268 28.738 0.001 0.000 0.904 146 Q HN 0.488 nan 8.270 nan 0.000 0.420 147 V N 0.472 120.387 119.914 0.002 0.000 2.287 147 V HA -0.234 3.886 4.120 0.000 0.000 0.248 147 V C 2.254 178.350 176.094 0.003 0.000 1.053 147 V CA 2.021 64.323 62.300 0.004 0.000 1.027 147 V CB -1.284 30.543 31.823 0.006 0.000 0.646 147 V HN 0.571 nan 8.190 nan 0.000 0.447 148 G N -0.449 108.351 108.800 0.000 0.000 2.422 148 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 148 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 148 G C 1.677 176.575 174.900 -0.002 0.000 1.146 148 G CA 1.562 46.661 45.100 -0.002 0.000 0.769 148 G HN 0.487 nan 8.290 nan 0.000 0.547 149 T N 1.458 116.011 114.554 -0.003 0.000 2.708 149 T HA -0.057 4.293 4.350 0.000 0.000 0.266 149 T C 2.381 177.079 174.700 -0.003 0.000 1.037 149 T CA 1.045 63.143 62.100 -0.004 0.000 1.146 149 T CB -0.164 68.702 68.868 -0.004 0.000 0.865 149 T HN 0.275 nan 8.240 nan 0.000 0.435 150 I N 1.363 121.931 120.570 -0.003 0.000 2.286 150 I HA -0.160 4.010 4.170 0.000 0.000 0.248 150 I C 2.581 178.697 176.117 -0.002 0.000 1.115 150 I CA 0.983 62.280 61.300 -0.003 0.000 1.392 150 I CB -0.401 37.597 38.000 -0.003 0.000 1.065 150 I HN 0.198 nan 8.210 nan 0.000 0.418 151 S N 0.912 116.613 115.700 0.002 0.000 2.406 151 S HA -0.012 4.458 4.470 0.000 0.000 0.228 151 S C 1.943 176.546 174.600 0.005 0.000 1.020 151 S CA 1.042 59.246 58.200 0.006 0.000 0.965 151 S CB -0.206 63.001 63.200 0.012 0.000 0.798 151 S HN 0.516 nan 8.310 nan 0.000 0.488 152 A N 1.292 124.113 122.820 0.001 0.000 2.276 152 A HA 0.293 4.613 4.320 0.000 0.000 0.212 152 A C 0.745 178.328 177.584 -0.002 0.000 1.230 152 A CA 0.130 52.166 52.037 -0.000 0.000 0.844 152 A CB -0.769 18.229 19.000 -0.003 0.000 0.860 152 A HN 0.480 nan 8.150 nan 0.000 0.486 153 N N -0.978 117.721 118.700 -0.003 0.000 2.780 153 N HA -0.211 4.529 4.740 0.000 0.000 0.247 153 N C 0.127 175.633 175.510 -0.007 0.000 1.076 153 N CA 1.056 54.103 53.050 -0.005 0.000 0.688 153 N CB -1.923 36.561 38.487 -0.005 0.000 0.957 153 N HN 0.488 nan 8.380 nan 0.000 0.551 154 S N -1.537 114.159 115.700 -0.007 0.000 3.593 154 S HA -0.212 4.258 4.470 0.000 0.000 0.301 154 S C -0.458 174.138 174.600 -0.006 0.000 1.209 154 S CA 0.727 58.922 58.200 -0.007 0.000 0.878 154 S CB -1.083 62.111 63.200 -0.009 0.000 1.000 154 S HN 0.729 nan 8.310 nan 0.000 0.578 155 D N 1.339 121.736 120.400 -0.005 0.000 2.479 155 D HA 0.282 4.922 4.640 0.000 0.000 0.218 155 D C 1.105 177.402 176.300 -0.005 0.000 1.131 155 D CA -0.352 53.644 54.000 -0.005 0.000 0.916 155 D CB 0.449 41.246 40.800 -0.005 0.000 1.022 155 D HN 0.450 nan 8.370 nan 0.000 0.515 156 E N 1.014 121.211 120.200 -0.005 0.000 2.219 156 E HA -0.174 4.176 4.350 0.000 0.000 0.198 156 E C 1.364 177.960 176.600 -0.005 0.000 0.998 156 E CA 1.167 57.564 56.400 -0.005 0.000 0.818 156 E CB 0.298 29.995 29.700 -0.004 0.000 0.741 156 E HN 0.473 nan 8.360 nan 0.000 0.477 157 T N 0.724 115.275 114.554 -0.006 0.000 2.622 157 T HA -0.166 4.184 4.350 0.000 0.000 0.266 157 T C 2.115 176.810 174.700 -0.008 0.000 1.047 157 T CA 1.495 63.591 62.100 -0.006 0.000 1.159 157 T CB -0.328 68.536 68.868 -0.006 0.000 0.863 157 T HN 0.006 nan 8.240 nan 0.000 0.422 158 V N 1.520 121.429 119.914 -0.008 0.000 2.287 158 V HA -0.162 3.958 4.120 0.000 0.000 0.248 158 V C 2.888 178.975 176.094 -0.011 0.000 1.053 158 V CA 2.049 64.343 62.300 -0.010 0.000 1.027 158 V CB -1.554 30.263 31.823 -0.010 0.000 0.646 158 V HN 0.627 nan 8.190 nan 0.000 0.447 159 G N -0.391 108.404 108.800 -0.008 0.000 2.476 159 G HA2 -0.360 3.601 3.960 0.000 0.000 0.218 159 G HA3 -0.360 3.601 3.960 0.000 0.000 0.218 159 G C 1.643 176.538 174.900 -0.008 0.000 1.164 159 G CA 1.299 46.394 45.100 -0.007 0.000 0.768 159 G HN 0.512 nan 8.290 nan 0.000 0.560 160 K N -0.030 120.366 120.400 -0.007 0.000 2.009 160 K HA -0.002 4.318 4.320 0.000 0.000 0.210 160 K C 2.596 179.191 176.600 -0.009 0.000 1.049 160 K CA 1.079 57.362 56.287 -0.007 0.000 0.929 160 K CB -0.346 32.150 32.500 -0.006 0.000 0.714 160 K HN 0.336 nan 8.250 nan 0.000 0.440 161 L N 1.005 122.222 121.223 -0.011 0.000 1.990 161 L HA -0.264 4.076 4.340 0.000 0.000 0.213 161 L C 2.521 179.381 176.870 -0.016 0.000 1.072 161 L CA 1.570 56.402 54.840 -0.013 0.000 0.755 161 L CB -0.414 41.636 42.059 -0.015 0.000 0.889 161 L HN 0.305 nan 8.230 nan 0.000 0.432 162 I N -0.562 119.997 120.570 -0.018 0.000 2.208 162 I HA -0.319 3.851 4.170 0.000 0.000 0.245 162 I C 2.745 178.852 176.117 -0.016 0.000 1.097 162 I CA 1.214 62.502 61.300 -0.021 0.000 1.363 162 I CB -0.489 37.497 38.000 -0.022 0.000 1.051 162 I HN 0.261 nan 8.210 nan 0.000 0.413 163 A N 0.568 123.381 122.820 -0.011 0.000 1.902 163 A HA -0.210 4.110 4.320 0.000 0.000 0.217 163 A C 2.195 179.774 177.584 -0.008 0.000 1.181 163 A CA 1.609 53.641 52.037 -0.008 0.000 0.623 163 A CB -0.527 18.469 19.000 -0.006 0.000 0.818 163 A HN 0.465 nan 8.150 nan 0.000 0.443 164 E N -0.101 120.094 120.200 -0.009 0.000 2.072 164 E HA -0.088 4.262 4.350 0.000 0.000 0.191 164 E C 2.328 178.923 176.600 -0.009 0.000 0.985 164 E CA 0.887 57.282 56.400 -0.008 0.000 0.801 164 E CB -0.315 29.380 29.700 -0.008 0.000 0.750 164 E HN 0.609 nan 8.360 nan 0.000 0.452 165 A N 1.483 124.296 122.820 -0.012 0.000 1.877 165 A HA -0.183 4.137 4.320 0.000 0.000 0.216 165 A C 2.201 179.778 177.584 -0.012 0.000 1.186 165 A CA 1.448 53.476 52.037 -0.014 0.000 0.620 165 A CB -0.469 18.518 19.000 -0.020 0.000 0.822 165 A HN 0.132 nan 8.150 nan 0.000 0.443 166 M N -1.035 118.558 119.600 -0.012 0.000 2.296 166 M HA -0.124 4.356 4.480 0.000 0.000 0.265 166 M C 1.759 178.055 176.300 -0.006 0.000 1.064 166 M CA 1.722 57.017 55.300 -0.009 0.000 1.109 166 M CB -0.492 32.103 32.600 -0.008 0.000 1.396 166 M HN 0.479 nan 8.290 nan 0.000 0.430 167 D N 0.663 121.059 120.400 -0.006 0.000 2.178 167 D HA -0.122 4.518 4.640 0.000 0.000 0.202 167 D C 1.985 178.282 176.300 -0.004 0.000 0.974 167 D CA 1.109 55.107 54.000 -0.004 0.000 0.841 167 D CB 0.277 41.075 40.800 -0.004 0.000 0.953 167 D HN 0.028 nan 8.370 nan 0.000 0.478 168 K N -0.166 120.231 120.400 -0.005 0.000 2.031 168 K HA -0.015 4.305 4.320 0.000 0.000 0.205 168 K C 1.892 178.490 176.600 -0.004 0.000 1.049 168 K CA 1.247 57.531 56.287 -0.005 0.000 0.939 168 K CB -0.274 32.222 32.500 -0.006 0.000 0.717 168 K HN 0.305 nan 8.250 nan 0.000 0.438 169 V N -3.128 116.783 119.914 -0.004 0.000 3.427 169 V HA 0.431 4.551 4.120 0.000 0.000 0.305 169 V C 0.477 176.570 176.094 -0.002 0.000 1.412 169 V CA 0.095 62.394 62.300 -0.003 0.000 1.086 169 V CB -0.219 31.602 31.823 -0.004 0.000 0.964 169 V HN 0.347 nan 8.190 nan 0.000 0.439 170 G N 2.079 110.878 108.800 -0.002 0.000 2.690 170 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 170 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 170 G C 0.042 174.941 174.900 -0.001 0.000 1.277 170 G CA -0.149 44.951 45.100 -0.000 0.000 0.799 170 G HN 0.625 nan 8.290 nan 0.000 0.613 171 K N -0.171 120.230 120.400 0.001 0.000 2.525 171 K HA 0.115 4.436 4.320 0.000 0.000 0.192 171 K C 0.537 177.139 176.600 0.004 0.000 1.029 171 K CA 1.084 57.372 56.287 0.001 0.000 1.029 171 K CB 0.525 33.027 32.500 0.003 0.000 0.814 171 K HN 0.430 nan 8.250 nan 0.000 0.503 172 E N 1.224 121.427 120.200 0.005 0.000 2.693 172 E HA 0.123 4.473 4.350 0.000 0.000 0.214 172 E C 0.338 176.943 176.600 0.007 0.000 0.990 172 E CA -0.090 56.315 56.400 0.009 0.000 1.047 172 E CB 1.218 30.924 29.700 0.010 0.000 1.039 172 E HN 0.365 nan 8.360 nan 0.000 0.475 173 G N 0.561 109.363 108.800 0.003 0.000 2.477 173 G HA2 0.371 4.331 3.960 0.000 0.000 0.304 173 G HA3 0.371 4.331 3.960 0.000 0.000 0.304 173 G C 0.079 174.979 174.900 -0.001 0.000 1.175 173 G CA -0.453 44.649 45.100 0.002 0.000 0.907 173 G HN -0.055 nan 8.290 nan 0.000 0.509 174 V N 1.076 120.990 119.914 0.001 0.000 2.572 174 V HA 0.258 4.378 4.120 0.000 0.000 0.291 174 V C 0.255 176.342 176.094 -0.013 0.000 1.039 174 V CA 0.424 62.722 62.300 -0.003 0.000 1.055 174 V CB 0.305 32.130 31.823 0.004 0.000 0.969 174 V HN 0.424 nan 8.190 nan 0.000 0.482 175 I N 4.161 124.716 120.570 -0.025 0.000 2.534 175 I HA 0.474 4.644 4.170 0.000 0.000 0.288 175 I C -0.175 175.914 176.117 -0.046 0.000 1.077 175 I CA -0.211 61.069 61.300 -0.034 0.000 1.051 175 I CB 2.420 40.395 38.000 -0.043 0.000 1.234 175 I HN 0.534 nan 8.210 nan 0.000 0.425 176 T N 4.755 119.286 114.554 -0.038 0.000 2.924 176 T HA 0.644 4.995 4.350 0.000 0.000 0.291 176 T C -0.572 174.105 174.700 -0.038 0.000 1.045 176 T CA -0.661 61.416 62.100 -0.038 0.000 1.015 176 T CB 2.568 71.421 68.868 -0.025 0.000 1.103 176 T HN 0.450 nan 8.240 nan 0.000 0.496 177 V N -0.430 119.462 119.914 -0.037 0.000 2.680 177 V HA 0.877 4.997 4.120 0.000 0.000 0.309 177 V C -1.016 175.066 176.094 -0.019 0.000 1.052 177 V CA -0.768 61.514 62.300 -0.030 0.000 0.908 177 V CB 1.805 33.606 31.823 -0.037 0.000 1.001 177 V HN 0.957 nan 8.190 nan 0.000 0.431 178 E N 1.688 121.879 120.200 -0.016 0.000 2.429 178 E HA 0.408 4.758 4.350 0.000 0.000 0.276 178 E C -1.655 174.940 176.600 -0.010 0.000 0.953 178 E CA -1.034 55.359 56.400 -0.011 0.000 0.787 178 E CB 1.811 31.504 29.700 -0.011 0.000 1.307 178 E HN 0.791 nan 8.360 nan 0.000 0.458 179 D N 1.047 121.443 120.400 -0.007 0.000 2.443 179 D HA 0.149 4.789 4.640 0.000 0.000 0.239 179 D C 0.255 176.550 176.300 -0.007 0.000 1.136 179 D CA 0.399 54.395 54.000 -0.006 0.000 0.879 179 D CB 0.914 41.712 40.800 -0.005 0.000 1.195 179 D HN 0.502 nan 8.370 nan 0.000 0.443 180 G N -0.341 108.455 108.800 -0.007 0.000 2.580 180 G HA2 0.260 4.220 3.960 0.000 0.000 0.278 180 G HA3 0.260 4.220 3.960 0.000 0.000 0.278 180 G C 1.036 175.932 174.900 -0.007 0.000 1.212 180 G CA -0.205 44.891 45.100 -0.007 0.000 0.939 180 G HN 0.448 nan 8.290 nan 0.000 0.513 181 T N -3.318 111.231 114.554 -0.007 0.000 3.113 181 T HA 0.421 4.771 4.350 0.000 0.000 0.256 181 T C 1.036 175.732 174.700 -0.006 0.000 1.131 181 T CA 0.725 62.821 62.100 -0.007 0.000 1.074 181 T CB -0.083 68.780 68.868 -0.007 0.000 0.944 181 T HN 2.096 nan 8.240 nan 0.000 0.516 182 G N 1.590 110.387 108.800 -0.005 0.000 3.084 182 G HA2 0.315 4.275 3.960 0.000 0.000 0.543 182 G HA3 0.315 4.275 3.960 0.000 0.000 0.543 182 G C -0.746 174.152 174.900 -0.005 0.000 1.239 182 G CA -0.695 44.402 45.100 -0.005 0.000 1.190 182 G HN 0.755 nan 8.290 nan 0.000 0.549 183 L N 1.056 122.276 121.223 -0.004 0.000 1.435 183 L HA -0.170 4.170 4.340 0.000 0.000 0.394 183 L C 0.268 177.135 176.870 -0.005 0.000 1.004 183 L CA 2.321 57.159 54.840 -0.004 0.000 1.225 183 L CB -0.575 41.482 42.059 -0.004 0.000 0.571 183 L HN 1.940 nan 8.230 nan 0.000 0.324 184 Q N 2.355 122.152 119.800 -0.005 0.000 3.001 184 Q HA -0.073 4.267 4.340 0.000 0.000 0.109 184 Q C -0.543 175.453 176.000 -0.006 0.000 1.575 184 Q CA 0.846 56.645 55.803 -0.005 0.000 0.345 184 Q CB -0.126 28.609 28.738 -0.005 0.000 0.591 184 Q HN 0.691 nan 8.270 nan 0.000 0.321 185 D N 2.508 122.904 120.400 -0.007 0.000 2.371 185 D HA 0.282 4.923 4.640 0.000 0.000 0.242 185 D C -0.005 176.290 176.300 -0.008 0.000 1.218 185 D CA 0.230 54.225 54.000 -0.008 0.000 0.945 185 D CB 0.685 41.480 40.800 -0.009 0.000 1.137 185 D HN 0.364 nan 8.370 nan 0.000 0.464 186 E N -0.268 119.927 120.200 -0.009 0.000 2.304 186 E HA 0.398 4.748 4.350 0.000 0.000 0.277 186 E C -1.299 175.295 176.600 -0.010 0.000 0.898 186 E CA -0.759 55.635 56.400 -0.009 0.000 0.764 186 E CB 2.298 31.993 29.700 -0.008 0.000 1.216 186 E HN 0.070 nan 8.360 nan 0.000 0.419 187 L N 3.231 124.448 121.223 -0.010 0.000 2.343 187 L HA 0.532 4.872 4.340 0.000 0.000 0.278 187 L C -1.661 175.203 176.870 -0.009 0.000 0.996 187 L CA -0.177 54.657 54.840 -0.010 0.000 0.831 187 L CB 1.111 43.164 42.059 -0.010 0.000 1.232 187 L HN 0.421 nan 8.230 nan 0.000 0.413 188 D N 4.417 124.811 120.400 -0.009 0.000 2.819 188 D HA 0.458 5.098 4.640 0.000 0.000 0.232 188 D C -1.049 175.246 176.300 -0.008 0.000 1.160 188 D CA -0.251 53.744 54.000 -0.008 0.000 0.858 188 D CB 2.780 43.575 40.800 -0.008 0.000 1.610 188 D HN 0.254 nan 8.370 nan 0.000 0.481 189 V N 1.459 121.369 119.914 -0.006 0.000 2.398 189 V HA 0.492 4.612 4.120 0.000 0.000 0.286 189 V C 0.553 176.645 176.094 -0.004 0.000 1.026 189 V CA -0.633 61.663 62.300 -0.005 0.000 0.868 189 V CB 1.343 33.164 31.823 -0.004 0.000 0.982 189 V HN 0.498 nan 8.190 nan 0.000 0.443 190 V N 1.486 121.398 119.914 -0.003 0.000 3.164 190 V HA 0.711 4.831 4.120 0.000 0.000 0.313 190 V C -0.359 175.736 176.094 0.002 0.000 1.188 190 V CA -1.066 61.233 62.300 -0.002 0.000 1.058 190 V CB 2.118 33.939 31.823 -0.003 0.000 1.110 190 V HN 0.634 nan 8.190 nan 0.000 0.453 191 E N 1.313 121.514 120.200 0.003 0.000 2.257 191 E HA 0.623 4.973 4.350 0.000 0.000 0.278 191 E C 0.171 176.778 176.600 0.011 0.000 1.049 191 E CA 0.765 57.169 56.400 0.006 0.000 0.876 191 E CB 0.815 30.518 29.700 0.006 0.000 1.035 191 E HN 1.156 nan 8.360 nan 0.000 0.419 192 G N 1.438 110.249 108.800 0.017 0.000 2.606 192 G HA2 0.651 4.611 3.960 0.000 0.000 0.300 192 G HA3 0.651 4.611 3.960 0.000 0.000 0.300 192 G C -1.172 173.752 174.900 0.040 0.000 1.360 192 G CA -0.585 44.532 45.100 0.027 0.000 0.783 192 G HN 0.406 nan 8.290 nan 0.000 0.484 193 M N -0.550 119.088 119.600 0.063 0.000 2.833 193 M HA 0.615 5.095 4.480 0.000 0.000 0.270 193 M C -2.349 174.026 176.300 0.125 0.000 1.209 193 M CA -0.687 54.669 55.300 0.093 0.000 0.826 193 M CB 2.472 35.138 32.600 0.109 0.000 1.657 193 M HN 0.729 nan 8.290 nan 0.000 0.492 194 Q N 2.674 122.565 119.800 0.152 0.000 2.268 194 Q HA 0.586 4.926 4.340 0.000 0.000 0.266 194 Q C -2.260 173.860 176.000 0.200 0.000 1.006 194 Q CA -0.651 55.215 55.803 0.106 0.000 0.824 194 Q CB 1.838 30.587 28.738 0.019 0.000 1.306 194 Q HN 0.567 nan 8.270 nan 0.000 0.424 195 F N -0.098 119.855 119.950 0.004 0.000 2.611 195 F HA 0.585 5.113 4.527 0.000 0.000 0.324 195 F C -0.412 175.390 175.800 0.005 0.000 1.061 195 F CA -1.340 56.664 58.000 0.006 0.000 0.954 195 F CB 0.987 39.992 39.000 0.009 0.000 1.301 195 F HN 0.288 nan 8.300 nan 0.000 0.482 196 D N 2.670 123.162 120.400 0.153 0.000 2.619 196 D HA 0.214 4.854 4.640 0.000 0.000 0.224 196 D C -0.349 175.986 176.300 0.057 0.000 1.133 196 D CA 0.241 54.268 54.000 0.045 0.000 1.017 196 D CB -0.080 40.760 40.800 0.066 0.000 1.077 196 D HN 0.286 nan 8.370 nan 0.000 0.503 197 R N 0.450 120.917 120.500 -0.056 0.000 2.510 197 R HA 0.445 4.786 4.340 0.000 0.000 0.287 197 R C 0.264 176.473 176.300 -0.152 0.000 1.084 197 R CA -0.684 55.408 56.100 -0.013 0.000 0.934 197 R CB 1.908 32.331 30.300 0.205 0.000 1.201 197 R HN 0.234 nan 8.270 nan 0.000 0.431 198 G N 1.301 110.005 108.800 -0.160 0.000 2.537 198 G HA2 0.390 4.351 3.960 0.000 0.000 0.297 198 G HA3 0.390 4.351 3.960 0.000 0.000 0.297 198 G C -0.491 174.302 174.900 -0.179 0.000 1.310 198 G CA -0.477 44.440 45.100 -0.305 0.000 1.027 198 G HN 0.439 nan 8.290 nan 0.000 0.505 199 Y N -1.434 118.897 120.300 0.052 0.000 2.578 199 Y HA 0.263 4.813 4.550 0.000 0.000 0.339 199 Y C 1.193 177.203 175.900 0.183 0.000 1.231 199 Y CA -1.096 57.089 58.100 0.141 0.000 1.461 199 Y CB 0.337 38.930 38.460 0.222 0.000 1.323 199 Y HN 0.180 nan 8.280 nan 0.000 0.590 200 L N 2.151 123.681 121.223 0.512 0.000 2.650 200 L HA 0.090 4.430 4.340 0.000 0.000 0.235 200 L C 0.248 177.338 176.870 0.366 0.000 1.149 200 L CA 0.951 56.028 54.840 0.394 0.000 0.887 200 L CB -0.671 41.608 42.059 0.365 0.000 1.021 200 L HN 0.917 nan 8.230 nan 0.000 0.441 201 S N -3.329 112.627 115.700 0.426 0.000 2.785 201 S HA 0.228 4.698 4.470 0.000 0.000 0.286 201 S C -2.920 171.528 174.600 -0.252 0.000 0.918 201 S CA -1.161 57.095 58.200 0.094 0.000 0.866 201 S CB 0.776 63.947 63.200 -0.049 0.000 1.087 201 S HN -0.249 nan 8.310 nan 0.000 0.472 202 P HA 0.433 nan 4.420 nan 0.000 0.339 202 P C 0.328 177.274 177.300 -0.590 0.000 1.413 202 P CA 0.624 63.244 63.100 -0.800 0.000 0.833 202 P CB -0.113 31.148 31.700 -0.732 0.000 2.004 203 Y N -4.833 115.266 120.300 -0.335 0.000 2.902 203 Y HA -0.301 4.249 4.550 0.000 0.000 0.486 203 Y C 1.893 177.682 175.900 -0.185 0.000 1.163 203 Y CA 1.447 59.380 58.100 -0.277 0.000 2.765 203 Y CB -3.008 35.227 38.460 -0.375 0.000 0.870 203 Y HN 0.092 nan 8.280 nan 0.000 0.536 204 F N 0.364 120.302 119.950 -0.019 0.000 2.216 204 F HA -0.022 4.505 4.527 0.000 0.000 0.300 204 F C 1.553 177.311 175.800 -0.070 0.000 1.085 204 F CA 0.586 58.569 58.000 -0.030 0.000 1.326 204 F CB -0.631 38.353 39.000 -0.027 0.000 1.027 204 F HN -0.025 nan 8.300 nan 0.000 0.497 205 I N 2.554 123.120 120.570 -0.007 0.000 2.943 205 I HA -0.225 3.946 4.170 0.000 0.000 0.296 205 I C 0.552 176.675 176.117 0.011 0.000 1.220 205 I CA 0.607 61.879 61.300 -0.047 0.000 1.409 205 I CB -0.052 37.849 38.000 -0.166 0.000 1.374 205 I HN 0.239 nan 8.210 nan 0.000 0.545 206 N N 5.374 124.094 118.700 0.034 0.000 2.200 206 N HA 0.104 4.844 4.740 0.000 0.000 0.224 206 N C -0.221 175.303 175.510 0.023 0.000 1.179 206 N CA -0.276 52.794 53.050 0.034 0.000 0.877 206 N CB 0.555 39.069 38.487 0.044 0.000 1.072 206 N HN 0.402 nan 8.380 nan 0.000 0.519 207 K N 1.087 121.499 120.400 0.019 0.000 3.098 207 K HA 0.209 4.529 4.320 0.000 0.000 0.170 207 K C -2.195 174.413 176.600 0.013 0.000 1.106 207 K CA -1.278 55.020 56.287 0.018 0.000 0.864 207 K CB 2.193 34.708 32.500 0.025 0.000 1.047 207 K HN -0.017 nan 8.250 nan 0.000 0.609 208 P HA -0.216 nan 4.420 nan 0.000 0.218 208 P C 0.482 177.782 177.300 -0.000 0.000 1.146 208 P CA 1.464 64.559 63.100 -0.008 0.000 0.813 208 P CB 0.490 32.182 31.700 -0.012 0.000 0.778 209 E N -0.151 120.052 120.200 0.006 0.000 2.118 209 E HA -0.116 4.234 4.350 0.000 0.000 0.195 209 E C 1.702 178.310 176.600 0.012 0.000 0.992 209 E CA 1.901 58.306 56.400 0.008 0.000 0.804 209 E CB -1.255 28.451 29.700 0.010 0.000 0.741 209 E HN 0.323 nan 8.360 nan 0.000 0.458 210 T N -1.298 113.268 114.554 0.020 0.000 3.054 210 T HA 0.293 4.643 4.350 0.000 0.000 0.255 210 T C 1.041 175.765 174.700 0.040 0.000 1.035 210 T CA 0.201 62.319 62.100 0.030 0.000 0.941 210 T CB 0.663 69.555 68.868 0.040 0.000 1.026 210 T HN 0.341 nan 8.240 nan 0.000 0.533 211 G N 1.924 110.744 108.800 0.034 0.000 2.338 211 G HA2 0.026 3.986 3.960 0.000 0.000 0.296 211 G HA3 0.026 3.986 3.960 0.000 0.000 0.296 211 G C 0.056 175.031 174.900 0.125 0.000 1.040 211 G CA 0.114 45.245 45.100 0.053 0.000 1.004 211 G HN 0.922 nan 8.290 nan 0.000 0.509 212 A N -1.184 121.694 122.820 0.097 0.000 2.423 212 A HA 0.914 5.234 4.320 0.000 0.000 0.304 212 A C -0.268 177.378 177.584 0.104 0.000 1.104 212 A CA -0.407 51.709 52.037 0.132 0.000 0.757 212 A CB 2.154 21.206 19.000 0.086 0.000 1.313 212 A HN 1.211 nan 8.150 nan 0.000 0.423 213 V N 1.103 121.097 119.914 0.133 0.000 2.398 213 V HA 0.524 4.644 4.120 0.000 0.000 0.286 213 V C -0.078 176.051 176.094 0.057 0.000 1.026 213 V CA -0.314 62.045 62.300 0.098 0.000 0.868 213 V CB 1.258 33.159 31.823 0.131 0.000 0.982 213 V HN 0.912 nan 8.190 nan 0.000 0.443 214 E N 4.858 125.081 120.200 0.038 0.000 2.255 214 E HA 0.550 4.900 4.350 0.000 0.000 0.256 214 E C -1.596 175.010 176.600 0.010 0.000 0.887 214 E CA -0.520 55.892 56.400 0.020 0.000 0.782 214 E CB 1.332 31.043 29.700 0.018 0.000 1.214 214 E HN 0.635 nan 8.360 nan 0.000 0.417 215 L N 3.315 124.538 121.223 0.000 0.000 2.325 215 L HA 0.507 4.847 4.340 0.000 0.000 0.278 215 L C -0.112 176.747 176.870 -0.018 0.000 1.023 215 L CA -0.793 54.041 54.840 -0.009 0.000 0.811 215 L CB 1.721 43.772 42.059 -0.014 0.000 1.249 215 L HN 0.473 nan 8.230 nan 0.000 0.431 216 E N 1.262 121.447 120.200 -0.026 0.000 2.158 216 E HA 0.300 4.650 4.350 0.000 0.000 0.271 216 E C -0.441 176.119 176.600 -0.066 0.000 0.911 216 E CA -0.524 55.854 56.400 -0.037 0.000 0.767 216 E CB 1.590 31.273 29.700 -0.028 0.000 1.120 216 E HN 0.622 nan 8.360 nan 0.000 0.405 217 S N 1.892 117.543 115.700 -0.081 0.000 3.631 217 S HA -0.124 4.346 4.470 0.000 0.000 0.366 217 S C -2.177 172.301 174.600 -0.203 0.000 0.993 217 S CA 0.338 58.457 58.200 -0.135 0.000 1.167 217 S CB -1.414 61.704 63.200 -0.137 0.000 0.909 217 S HN 0.504 nan 8.310 nan 0.000 0.478 218 P HA 0.543 nan 4.420 nan 0.000 0.284 218 P C -0.009 177.201 177.300 -0.149 0.000 1.258 218 P CA -0.642 62.380 63.100 -0.130 0.000 0.824 218 P CB 0.592 32.269 31.700 -0.038 0.000 1.038 219 F N 0.903 120.853 119.950 -0.001 0.000 2.368 219 F HA 0.421 4.948 4.527 0.000 0.000 0.315 219 F C 0.972 176.772 175.800 0.001 0.000 1.145 219 F CA -0.144 57.856 58.000 0.001 0.000 1.095 219 F CB 0.494 39.494 39.000 -0.001 0.000 1.286 219 F HN 0.076 nan 8.300 nan 0.000 0.530 220 I N 3.174 123.888 120.570 0.239 0.000 2.497 220 I HA 0.201 4.371 4.170 0.000 0.000 0.284 220 I C -1.496 174.674 176.117 0.088 0.000 1.060 220 I CA -0.814 60.562 61.300 0.126 0.000 1.071 220 I CB 1.845 39.902 38.000 0.094 0.000 1.216 220 I HN 0.213 nan 8.210 nan 0.000 0.442 221 L N 8.257 129.516 121.223 0.059 0.000 2.260 221 L HA 0.524 4.864 4.340 0.000 0.000 0.289 221 L C -1.074 175.808 176.870 0.021 0.000 1.057 221 L CA 0.061 54.917 54.840 0.026 0.000 0.811 221 L CB 0.765 42.832 42.059 0.013 0.000 1.184 221 L HN 0.449 nan 8.230 nan 0.000 0.429 222 L N 6.403 127.632 121.223 0.009 0.000 2.276 222 L HA 0.754 5.094 4.340 0.000 0.000 0.286 222 L C -0.056 176.811 176.870 -0.005 0.000 1.024 222 L CA -0.467 54.372 54.840 -0.003 0.000 0.826 222 L CB 1.255 43.305 42.059 -0.014 0.000 1.211 222 L HN 0.806 nan 8.230 nan 0.000 0.422 223 A N 1.746 124.566 122.820 -0.001 0.000 2.311 223 A HA 0.354 4.674 4.320 0.000 0.000 0.306 223 A C -0.450 177.135 177.584 0.002 0.000 1.189 223 A CA -0.532 51.506 52.037 0.001 0.000 0.791 223 A CB 0.911 19.915 19.000 0.008 0.000 1.172 223 A HN 0.701 nan 8.150 nan 0.000 0.481 224 D N 2.564 122.962 120.400 -0.003 0.000 2.801 224 D HA 0.298 4.938 4.640 0.000 0.000 0.232 224 D C 0.228 176.532 176.300 0.007 0.000 1.128 224 D CA 0.435 54.434 54.000 -0.002 0.000 1.003 224 D CB -0.560 40.235 40.800 -0.009 0.000 1.110 224 D HN 0.625 nan 8.370 nan 0.000 0.477 225 K N -1.124 119.284 120.400 0.014 0.000 2.672 225 K HA 0.373 4.693 4.320 0.000 0.000 0.295 225 K C -1.182 175.434 176.600 0.026 0.000 1.042 225 K CA -1.202 55.097 56.287 0.019 0.000 0.869 225 K CB 0.864 33.373 32.500 0.014 0.000 1.541 225 K HN -0.205 nan 8.250 nan 0.000 0.396 226 K N 1.051 121.468 120.400 0.028 0.000 2.156 226 K HA 0.449 4.769 4.320 0.000 0.000 0.271 226 K C -0.630 175.989 176.600 0.032 0.000 0.995 226 K CA -0.611 55.696 56.287 0.034 0.000 0.890 226 K CB 1.166 33.687 32.500 0.035 0.000 1.073 226 K HN 0.379 nan 8.250 nan 0.000 0.454 227 I N 2.229 122.821 120.570 0.037 0.000 2.312 227 I HA 0.069 4.239 4.170 0.000 0.000 0.290 227 I C 0.532 176.671 176.117 0.036 0.000 1.008 227 I CA -0.010 61.310 61.300 0.035 0.000 1.226 227 I CB 1.659 39.682 38.000 0.039 0.000 1.371 227 I HN 0.690 nan 8.210 nan 0.000 0.468 228 S N 3.598 119.315 115.700 0.029 0.000 2.655 228 S HA 0.075 4.545 4.470 0.000 0.000 0.231 228 S C 0.842 175.456 174.600 0.023 0.000 1.044 228 S CA 0.081 58.297 58.200 0.027 0.000 0.910 228 S CB 0.119 63.332 63.200 0.022 0.000 0.833 228 S HN 0.640 nan 8.310 nan 0.000 0.581 229 N N 2.124 120.835 118.700 0.019 0.000 2.415 229 N HA 0.201 4.942 4.740 0.000 0.000 0.246 229 N C 0.259 175.779 175.510 0.017 0.000 1.078 229 N CA -0.007 53.053 53.050 0.016 0.000 0.942 229 N CB 0.580 39.074 38.487 0.012 0.000 1.140 229 N HN 0.291 nan 8.380 nan 0.000 0.501 230 I N 3.339 123.921 120.570 0.020 0.000 3.164 230 I HA -0.167 4.003 4.170 0.000 0.000 0.278 230 I C 1.960 178.086 176.117 0.015 0.000 1.320 230 I CA 0.494 61.807 61.300 0.022 0.000 1.422 230 I CB 0.112 38.128 38.000 0.026 0.000 1.066 230 I HN 0.454 nan 8.210 nan 0.000 0.503 231 R N 0.982 121.488 120.500 0.011 0.000 2.081 231 R HA -0.189 4.151 4.340 0.000 0.000 0.235 231 R C 1.996 178.298 176.300 0.005 0.000 1.131 231 R CA 1.679 57.783 56.100 0.007 0.000 0.960 231 R CB -0.216 30.087 30.300 0.005 0.000 0.856 231 R HN 0.423 nan 8.270 nan 0.000 0.436 232 E N -0.584 119.619 120.200 0.006 0.000 2.147 232 E HA -0.271 4.079 4.350 0.000 0.000 0.199 232 E C 1.792 178.392 176.600 0.000 0.000 1.005 232 E CA 1.438 57.840 56.400 0.003 0.000 0.810 232 E CB -0.072 29.631 29.700 0.005 0.000 0.736 232 E HN 0.305 nan 8.360 nan 0.000 0.460 233 M N 0.048 119.650 119.600 0.004 0.000 2.156 233 M HA -0.082 4.398 4.480 0.000 0.000 0.264 233 M C 2.399 178.697 176.300 -0.003 0.000 1.067 233 M CA 1.002 56.304 55.300 0.002 0.000 1.131 233 M CB -0.915 31.692 32.600 0.012 0.000 1.368 233 M HN 0.160 nan 8.290 nan 0.000 0.416 234 L N 0.539 121.762 121.223 0.000 0.000 2.064 234 L HA -0.298 4.042 4.340 0.000 0.000 0.234 234 L C -0.203 176.661 176.870 -0.010 0.000 1.103 234 L CA 2.272 57.111 54.840 -0.002 0.000 0.824 234 L CB -2.843 39.216 42.059 -0.001 0.000 0.919 234 L HN 0.198 nan 8.230 nan 0.000 0.447 235 P HA -0.153 nan 4.420 nan 0.000 0.216 235 P C 1.773 179.053 177.300 -0.034 0.000 1.153 235 P CA 1.823 64.910 63.100 -0.022 0.000 0.858 235 P CB -0.054 31.633 31.700 -0.021 0.000 0.789 236 V N 0.125 120.016 119.914 -0.038 0.000 2.323 236 V HA -0.170 3.950 4.120 0.000 0.000 0.244 236 V C 2.911 178.970 176.094 -0.057 0.000 1.041 236 V CA 1.302 63.566 62.300 -0.062 0.000 1.025 236 V CB -1.326 30.462 31.823 -0.059 0.000 0.656 236 V HN -0.023 nan 8.190 nan 0.000 0.451 237 L N 0.085 121.292 121.223 -0.028 0.000 2.042 237 L HA -0.224 4.116 4.340 0.000 0.000 0.210 237 L C 2.673 179.539 176.870 -0.008 0.000 1.076 237 L CA 2.034 56.868 54.840 -0.009 0.000 0.749 237 L CB -0.535 41.528 42.059 0.007 0.000 0.893 237 L HN 0.447 nan 8.230 nan 0.000 0.432 238 E N 0.219 120.412 120.200 -0.012 0.000 2.110 238 E HA -0.253 4.097 4.350 0.000 0.000 0.193 238 E C 2.192 178.784 176.600 -0.014 0.000 0.988 238 E CA 1.164 57.559 56.400 -0.008 0.000 0.804 238 E CB 0.039 29.733 29.700 -0.009 0.000 0.745 238 E HN 0.483 nan 8.360 nan 0.000 0.458 239 A N 0.421 123.217 122.820 -0.039 0.000 1.902 239 A HA -0.125 4.195 4.320 0.000 0.000 0.217 239 A C 2.346 179.897 177.584 -0.054 0.000 1.181 239 A CA 1.384 53.384 52.037 -0.062 0.000 0.623 239 A CB -0.503 18.430 19.000 -0.112 0.000 0.818 239 A HN 0.223 nan 8.150 nan 0.000 0.443 240 V N -0.208 119.672 119.914 -0.055 0.000 2.667 240 V HA -0.151 3.969 4.120 0.000 0.000 0.252 240 V C 2.942 179.085 176.094 0.083 0.000 1.065 240 V CA 1.420 63.738 62.300 0.030 0.000 1.083 240 V CB -1.132 30.719 31.823 0.047 0.000 0.692 240 V HN 0.613 nan 8.190 nan 0.000 0.468 241 A N 0.054 122.899 122.820 0.042 0.000 1.851 241 A HA -0.178 4.142 4.320 0.000 0.000 0.216 241 A C 1.576 179.190 177.584 0.049 0.000 1.195 241 A CA 1.338 53.401 52.037 0.043 0.000 0.622 241 A CB -0.295 18.720 19.000 0.025 0.000 0.831 241 A HN 0.540 nan 8.150 nan 0.000 0.444 242 K N -2.749 117.675 120.400 0.041 0.000 2.143 242 K HA 0.396 4.716 4.320 0.000 0.000 0.239 242 K C 1.088 177.735 176.600 0.078 0.000 1.048 242 K CA 0.257 56.570 56.287 0.044 0.000 0.867 242 K CB 0.059 32.577 32.500 0.030 0.000 1.088 242 K HN 0.875 nan 8.250 nan 0.000 0.510 243 A N -0.017 122.852 122.820 0.080 0.000 4.287 243 A HA -0.210 4.111 4.320 0.000 0.000 0.258 243 A C 1.167 178.810 177.584 0.097 0.000 0.811 243 A CA 1.583 53.691 52.037 0.117 0.000 1.245 243 A CB -2.500 16.639 19.000 0.230 0.000 1.055 243 A HN 1.458 nan 8.150 nan 0.000 0.763 244 G N -0.611 108.239 108.800 0.084 0.000 2.393 244 G HA2 -0.227 3.733 3.960 0.000 0.000 0.299 244 G HA3 -0.227 3.733 3.960 0.000 0.000 0.299 244 G C -0.130 174.800 174.900 0.049 0.000 0.990 244 G CA 1.524 46.659 45.100 0.059 0.000 1.118 244 G HN 1.153 nan 8.290 nan 0.000 0.513 245 K N 0.512 120.964 120.400 0.086 0.000 2.375 245 K HA 0.527 4.847 4.320 0.000 0.000 0.249 245 K C -2.275 174.370 176.600 0.075 0.000 0.942 245 K CA -2.065 54.238 56.287 0.028 0.000 0.806 245 K CB 2.936 35.376 32.500 -0.100 0.000 1.227 245 K HN 0.089 nan 8.250 nan 0.000 0.430 246 P HA 0.136 nan 4.420 nan 0.000 0.274 246 P C -1.207 176.142 177.300 0.082 0.000 1.237 246 P CA -0.567 62.558 63.100 0.041 0.000 0.793 246 P CB 0.778 32.481 31.700 0.006 0.000 0.977 247 L N 2.368 123.634 121.223 0.073 0.000 2.385 247 L HA 0.517 4.857 4.340 0.000 0.000 0.273 247 L C -1.366 175.516 176.870 0.019 0.000 0.990 247 L CA -1.000 53.895 54.840 0.092 0.000 0.821 247 L CB 1.533 43.650 42.059 0.096 0.000 1.279 247 L HN 0.175 nan 8.230 nan 0.000 0.412 248 L N 6.207 127.450 121.223 0.033 0.000 2.272 248 L HA 0.606 4.946 4.340 0.000 0.000 0.289 248 L C -1.119 175.760 176.870 0.014 0.000 1.032 248 L CA -0.120 54.718 54.840 -0.004 0.000 0.810 248 L CB 0.969 43.043 42.059 0.025 0.000 1.205 248 L HN 0.457 nan 8.230 nan 0.000 0.422 249 I N 7.076 127.635 120.570 -0.017 0.000 2.315 249 I HA 0.287 4.457 4.170 0.000 0.000 0.291 249 I C -0.088 176.051 176.117 0.037 0.000 1.006 249 I CA -0.173 61.133 61.300 0.010 0.000 1.265 249 I CB 1.115 39.116 38.000 0.003 0.000 1.387 249 I HN 0.591 nan 8.210 nan 0.000 0.475 250 I N 6.190 126.789 120.570 0.049 0.000 2.460 250 I HA 0.472 4.642 4.170 0.000 0.000 0.277 250 I C 0.295 176.436 176.117 0.039 0.000 1.057 250 I CA -0.229 61.110 61.300 0.065 0.000 1.179 250 I CB 1.125 39.158 38.000 0.054 0.000 1.329 250 I HN 0.615 nan 8.210 nan 0.000 0.478 251 A N 4.066 126.917 122.820 0.051 0.000 2.344 251 A HA 0.446 4.766 4.320 0.000 0.000 0.307 251 A C 0.923 178.536 177.584 0.048 0.000 1.151 251 A CA -0.530 51.531 52.037 0.041 0.000 0.842 251 A CB 1.324 20.350 19.000 0.043 0.000 1.350 251 A HN 0.694 nan 8.150 nan 0.000 0.459 252 E N -0.751 119.473 120.200 0.041 0.000 2.265 252 E HA -0.087 4.263 4.350 0.000 0.000 0.196 252 E C -0.483 176.153 176.600 0.061 0.000 0.996 252 E CA 1.463 57.892 56.400 0.048 0.000 0.832 252 E CB 0.131 29.855 29.700 0.041 0.000 0.756 252 E HN 0.646 nan 8.360 nan 0.000 0.491 253 D N -2.258 118.179 120.400 0.062 0.000 2.954 253 D HA 0.021 4.661 4.640 0.000 0.000 0.260 253 D C -1.978 174.365 176.300 0.071 0.000 1.072 253 D CA -0.454 53.589 54.000 0.071 0.000 0.735 253 D CB 1.041 41.880 40.800 0.064 0.000 1.934 253 D HN -0.139 nan 8.370 nan 0.000 0.458 254 V N 2.961 122.928 119.914 0.088 0.000 2.349 254 V HA 0.405 4.525 4.120 0.000 0.000 0.284 254 V C 0.280 176.427 176.094 0.088 0.000 1.014 254 V CA -0.675 61.680 62.300 0.091 0.000 0.826 254 V CB 1.279 33.176 31.823 0.122 0.000 1.009 254 V HN 0.477 nan 8.190 nan 0.000 0.431 255 E N 2.661 122.901 120.200 0.066 0.000 2.390 255 E HA 0.277 4.627 4.350 0.000 0.000 0.261 255 E C 1.447 178.078 176.600 0.052 0.000 1.076 255 E CA 0.428 56.861 56.400 0.055 0.000 0.905 255 E CB 1.122 30.846 29.700 0.041 0.000 0.984 255 E HN 0.766 nan 8.360 nan 0.000 0.427 256 G N 2.172 110.997 108.800 0.042 0.000 2.853 256 G HA2 -0.453 3.507 3.960 0.000 0.000 0.234 256 G HA3 -0.453 3.507 3.960 0.000 0.000 0.234 256 G C 1.369 176.282 174.900 0.021 0.000 1.198 256 G CA 1.760 46.879 45.100 0.031 0.000 0.767 256 G HN 0.653 nan 8.290 nan 0.000 0.657 257 E N 0.720 120.930 120.200 0.017 0.000 2.058 257 E HA 0.004 4.354 4.350 0.000 0.000 0.194 257 E C 2.852 179.462 176.600 0.018 0.000 0.997 257 E CA 1.859 58.265 56.400 0.010 0.000 0.801 257 E CB -0.750 28.955 29.700 0.008 0.000 0.746 257 E HN 0.425 nan 8.360 nan 0.000 0.450 258 A N 0.337 123.176 122.820 0.031 0.000 1.883 258 A HA -0.186 4.134 4.320 0.000 0.000 0.217 258 A C 2.235 179.857 177.584 0.064 0.000 1.186 258 A CA 1.676 53.739 52.037 0.043 0.000 0.624 258 A CB -0.919 18.111 19.000 0.049 0.000 0.822 258 A HN 0.383 nan 8.150 nan 0.000 0.444 259 L N -0.309 120.960 121.223 0.076 0.000 2.046 259 L HA -0.095 4.245 4.340 0.000 0.000 0.208 259 L C 2.750 179.647 176.870 0.045 0.000 1.077 259 L CA 2.159 57.066 54.840 0.111 0.000 0.747 259 L CB -0.763 41.361 42.059 0.108 0.000 0.896 259 L HN 0.372 nan 8.230 nan 0.000 0.432 260 A N -1.630 121.188 122.820 -0.003 0.000 1.908 260 A HA -0.244 4.076 4.320 0.000 0.000 0.218 260 A C 2.271 179.830 177.584 -0.043 0.000 1.181 260 A CA 2.453 54.455 52.037 -0.058 0.000 0.627 260 A CB -1.263 17.704 19.000 -0.054 0.000 0.818 260 A HN 0.515 nan 8.150 nan 0.000 0.445 261 T N 0.635 115.187 114.554 -0.003 0.000 2.684 261 T HA -0.136 4.214 4.350 0.000 0.000 0.267 261 T C 1.831 176.551 174.700 0.034 0.000 1.036 261 T CA 1.553 63.658 62.100 0.009 0.000 1.148 261 T CB -0.474 68.406 68.868 0.020 0.000 0.863 261 T HN 0.381 nan 8.240 nan 0.000 0.436 262 L N 0.634 121.906 121.223 0.082 0.000 1.989 262 L HA -0.139 4.201 4.340 0.000 0.000 0.211 262 L C 2.721 179.687 176.870 0.161 0.000 1.071 262 L CA 1.146 56.078 54.840 0.153 0.000 0.749 262 L CB -0.936 41.283 42.059 0.267 0.000 0.890 262 L HN 0.143 nan 8.230 nan 0.000 0.431 263 V N -0.505 119.458 119.914 0.082 0.000 2.231 263 V HA -0.300 3.820 4.120 0.000 0.000 0.248 263 V C 2.456 178.522 176.094 -0.047 0.000 1.054 263 V CA 1.879 64.151 62.300 -0.047 0.000 1.015 263 V CB -0.418 31.228 31.823 -0.294 0.000 0.638 263 V HN 0.188 nan 8.190 nan 0.000 0.444 264 V N 0.449 120.318 119.914 -0.076 0.000 2.219 264 V HA -0.385 3.735 4.120 0.000 0.000 0.248 264 V C 2.109 178.192 176.094 -0.017 0.000 1.053 264 V CA 2.849 65.111 62.300 -0.064 0.000 1.009 264 V CB -1.084 30.703 31.823 -0.061 0.000 0.636 264 V HN 0.634 nan 8.190 nan 0.000 0.445 265 N N -0.055 118.649 118.700 0.007 0.000 2.149 265 N HA -0.185 4.555 4.740 0.000 0.000 0.188 265 N C 1.856 177.388 175.510 0.037 0.000 1.019 265 N CA 1.791 54.853 53.050 0.021 0.000 0.857 265 N CB -0.243 38.261 38.487 0.029 0.000 0.997 265 N HN 0.738 nan 8.380 nan 0.000 0.426 266 T N -1.397 113.195 114.554 0.063 0.000 2.995 266 T HA -0.037 4.313 4.350 0.000 0.000 0.269 266 T C 1.657 176.392 174.700 0.059 0.000 1.091 266 T CA 0.584 62.730 62.100 0.076 0.000 1.128 266 T CB -0.081 68.865 68.868 0.130 0.000 0.891 266 T HN 0.132 nan 8.240 nan 0.000 0.492 267 M N 0.258 119.882 119.600 0.040 0.000 2.562 267 M HA 0.235 4.715 4.480 0.000 0.000 0.257 267 M C 1.819 178.126 176.300 0.011 0.000 1.099 267 M CA 0.714 56.026 55.300 0.021 0.000 1.099 267 M CB 0.062 32.656 32.600 -0.009 0.000 1.427 267 M HN 0.134 nan 8.290 nan 0.000 0.489 268 R N -1.027 119.480 120.500 0.011 0.000 2.393 268 R HA 0.251 4.591 4.340 0.000 0.000 0.244 268 R C 1.175 177.482 176.300 0.012 0.000 0.920 268 R CA 0.548 56.651 56.100 0.006 0.000 1.076 268 R CB 0.408 30.709 30.300 0.002 0.000 1.119 268 R HN 0.530 nan 8.270 nan 0.000 0.524 269 G N 1.496 110.308 108.800 0.020 0.000 2.299 269 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 269 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 269 G C 0.285 175.200 174.900 0.024 0.000 1.027 269 G CA -0.327 44.785 45.100 0.021 0.000 0.619 269 G HN 0.234 nan 8.290 nan 0.000 0.513 270 I N 2.248 122.832 120.570 0.023 0.000 2.347 270 I HA 0.414 4.584 4.170 0.000 0.000 0.294 270 I C 0.784 176.921 176.117 0.034 0.000 1.090 270 I CA -0.374 60.941 61.300 0.025 0.000 1.314 270 I CB 0.637 38.648 38.000 0.019 0.000 1.423 270 I HN 0.225 nan 8.210 nan 0.000 0.503 271 V N 5.253 125.190 119.914 0.038 0.000 3.480 271 V HA -0.227 3.893 4.120 0.000 0.000 0.494 271 V C 0.106 176.233 176.094 0.054 0.000 0.682 271 V CA 0.348 62.677 62.300 0.047 0.000 2.039 271 V CB -0.944 30.906 31.823 0.044 0.000 2.474 271 V HN 0.807 nan 8.190 nan 0.000 0.505 272 K N 3.951 124.383 120.400 0.055 0.000 2.253 272 K HA 0.716 5.037 4.320 0.000 0.000 0.277 272 K C -0.396 176.229 176.600 0.041 0.000 1.053 272 K CA -0.525 55.795 56.287 0.055 0.000 0.892 272 K CB 1.858 34.384 32.500 0.044 0.000 1.102 272 K HN 0.514 nan 8.250 nan 0.000 0.469 273 V N 1.177 121.115 119.914 0.040 0.000 3.001 273 V HA 0.825 4.945 4.120 0.000 0.000 0.314 273 V C -0.826 175.126 176.094 -0.238 0.000 1.099 273 V CA -1.043 61.236 62.300 -0.035 0.000 0.989 273 V CB 1.935 33.767 31.823 0.015 0.000 1.040 273 V HN 0.847 nan 8.190 nan 0.000 0.434 274 A N 1.548 124.099 122.820 -0.449 0.000 2.513 274 A HA 0.935 5.255 4.320 0.000 0.000 0.296 274 A C -0.768 176.452 177.584 -0.606 0.000 1.052 274 A CA 0.035 51.480 52.037 -0.988 0.000 0.714 274 A CB 1.564 20.250 19.000 -0.524 0.000 1.279 274 A HN 1.708 nan 8.150 nan 0.000 0.397 275 A N 1.015 123.438 122.820 -0.662 0.000 2.380 275 A HA 0.969 5.289 4.320 0.000 0.000 0.315 275 A C -0.313 177.283 177.584 0.020 0.000 1.101 275 A CA -0.123 51.827 52.037 -0.145 0.000 0.771 275 A CB 1.551 20.560 19.000 0.015 0.000 1.287 275 A HN 2.402 nan 8.150 nan 0.000 0.436 276 V N -1.283 118.681 119.914 0.082 0.000 3.120 276 V HA 0.591 4.711 4.120 0.000 0.000 0.303 276 V C -0.708 175.478 176.094 0.153 0.000 1.238 276 V CA -1.235 61.145 62.300 0.134 0.000 1.008 276 V CB 1.386 33.286 31.823 0.128 0.000 1.064 276 V HN 0.909 nan 8.190 nan 0.000 0.434 277 K N 2.018 122.510 120.400 0.153 0.000 2.319 277 K HA 0.656 4.976 4.320 0.000 0.000 0.265 277 K C 0.498 177.196 176.600 0.163 0.000 1.000 277 K CA 0.348 56.718 56.287 0.137 0.000 0.943 277 K CB 1.065 33.637 32.500 0.119 0.000 0.950 277 K HN 1.174 nan 8.250 nan 0.000 0.485 278 A N 3.667 126.541 122.820 0.090 0.000 2.445 278 A HA 0.209 4.530 4.320 0.000 0.000 0.242 278 A C -2.026 175.576 177.584 0.030 0.000 1.075 278 A CA -1.159 50.885 52.037 0.011 0.000 0.777 278 A CB -0.361 18.627 19.000 -0.021 0.000 1.013 278 A HN 0.475 nan 8.150 nan 0.000 0.493 279 P HA 0.330 nan 4.420 nan 0.000 0.269 279 P C 0.722 178.043 177.300 0.036 0.000 1.209 279 P CA 1.431 64.539 63.100 0.013 0.000 0.776 279 P CB 0.491 32.082 31.700 -0.181 0.000 0.876 280 G N 2.066 110.937 108.800 0.119 0.000 2.749 280 G HA2 -0.097 3.863 3.960 0.000 0.000 0.242 280 G HA3 -0.097 3.863 3.960 0.000 0.000 0.242 280 G C -0.663 174.379 174.900 0.236 0.000 1.364 280 G CA 0.156 45.355 45.100 0.164 0.000 0.888 280 G HN 0.757 nan 8.290 nan 0.000 0.566 281 F N -2.663 117.303 119.950 0.026 0.000 2.726 281 F HA 0.834 5.362 4.527 0.000 0.000 0.324 281 F C 1.115 176.930 175.800 0.024 0.000 1.140 281 F CA 0.203 58.218 58.000 0.025 0.000 0.964 281 F CB 0.824 39.843 39.000 0.032 0.000 1.399 281 F HN 2.424 nan 8.300 nan 0.000 0.491 282 G N 1.086 109.872 108.800 -0.024 0.000 2.583 282 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 282 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 282 G C 0.287 175.104 174.900 -0.138 0.000 1.203 282 G CA 0.704 45.723 45.100 -0.135 0.000 0.987 282 G HN 0.859 nan 8.290 nan 0.000 0.554 283 D N 1.075 121.373 120.400 -0.170 0.000 2.183 283 D HA -0.013 4.627 4.640 0.000 0.000 0.205 283 D C 2.484 178.705 176.300 -0.132 0.000 0.962 283 D CA 1.368 55.299 54.000 -0.114 0.000 0.849 283 D CB -0.187 40.562 40.800 -0.084 0.000 0.978 283 D HN 0.611 nan 8.370 nan 0.000 0.488 284 R N 1.168 121.553 120.500 -0.192 0.000 2.341 284 R HA -0.003 4.337 4.340 0.000 0.000 0.213 284 R C 1.978 178.197 176.300 -0.136 0.000 1.082 284 R CA 0.652 56.653 56.100 -0.164 0.000 1.017 284 R CB -0.488 29.696 30.300 -0.194 0.000 0.860 284 R HN 0.090 nan 8.270 nan 0.000 0.473 285 R N 1.673 122.096 120.500 -0.130 0.000 2.066 285 R HA 0.032 4.372 4.340 0.000 0.000 0.224 285 R C 1.392 177.647 176.300 -0.075 0.000 1.122 285 R CA 1.061 57.112 56.100 -0.082 0.000 0.974 285 R CB 0.032 30.310 30.300 -0.037 0.000 0.871 285 R HN 0.198 nan 8.270 nan 0.000 0.435 286 K N 0.334 120.695 120.400 -0.065 0.000 2.103 286 K HA -0.092 4.228 4.320 0.000 0.000 0.207 286 K C 2.075 178.638 176.600 -0.062 0.000 1.048 286 K CA 1.444 57.698 56.287 -0.054 0.000 0.930 286 K CB -0.107 32.367 32.500 -0.042 0.000 0.716 286 K HN 0.221 nan 8.250 nan 0.000 0.444 287 A N 1.450 124.227 122.820 -0.070 0.000 1.855 287 A HA -0.143 4.177 4.320 0.000 0.000 0.215 287 A C 2.167 179.703 177.584 -0.079 0.000 1.191 287 A CA 1.419 53.415 52.037 -0.069 0.000 0.613 287 A CB -0.460 18.497 19.000 -0.072 0.000 0.829 287 A HN 0.151 nan 8.150 nan 0.000 0.442 288 M N -0.728 118.815 119.600 -0.096 0.000 2.149 288 M HA -0.104 4.376 4.480 0.000 0.000 0.261 288 M C 2.212 178.425 176.300 -0.145 0.000 1.064 288 M CA 1.263 56.490 55.300 -0.120 0.000 1.102 288 M CB -0.475 32.042 32.600 -0.138 0.000 1.369 288 M HN 0.423 nan 8.290 nan 0.000 0.408 289 L N 0.080 121.224 121.223 -0.132 0.000 2.079 289 L HA -0.270 4.070 4.340 0.000 0.000 0.210 289 L C 2.651 179.464 176.870 -0.095 0.000 1.081 289 L CA 1.422 56.185 54.840 -0.128 0.000 0.752 289 L CB -0.271 41.734 42.059 -0.089 0.000 0.896 289 L HN 0.340 nan 8.230 nan 0.000 0.433 290 Q N 0.092 119.847 119.800 -0.075 0.000 2.083 290 Q HA -0.207 4.133 4.340 0.000 0.000 0.198 290 Q C 1.680 177.648 176.000 -0.053 0.000 0.969 290 Q CA 1.854 57.625 55.803 -0.054 0.000 0.838 290 Q CB -0.131 28.580 28.738 -0.045 0.000 0.900 290 Q HN 0.408 nan 8.270 nan 0.000 0.436 291 D N 0.093 120.454 120.400 -0.064 0.000 2.116 291 D HA -0.191 4.449 4.640 0.000 0.000 0.193 291 D C 1.880 178.149 176.300 -0.051 0.000 0.998 291 D CA 1.608 55.575 54.000 -0.054 0.000 0.836 291 D CB -0.296 40.467 40.800 -0.061 0.000 0.951 291 D HN 0.390 nan 8.370 nan 0.000 0.449 292 I N 1.074 121.598 120.570 -0.078 0.000 2.264 292 I HA -0.268 3.902 4.170 0.000 0.000 0.248 292 I C 2.503 178.602 176.117 -0.030 0.000 1.111 292 I CA 0.986 62.248 61.300 -0.064 0.000 1.382 292 I CB -0.318 37.608 38.000 -0.124 0.000 1.060 292 I HN -0.067 nan 8.210 nan 0.000 0.418 293 A N 0.786 123.585 122.820 -0.034 0.000 1.858 293 A HA -0.215 4.105 4.320 0.000 0.000 0.216 293 A C 2.415 179.995 177.584 -0.007 0.000 1.190 293 A CA 2.603 54.630 52.037 -0.016 0.000 0.617 293 A CB -1.197 17.791 19.000 -0.021 0.000 0.827 293 A HN 0.376 nan 8.150 nan 0.000 0.443 294 T N 0.432 114.978 114.554 -0.013 0.000 2.788 294 T HA -0.113 4.238 4.350 0.000 0.000 0.268 294 T C 1.818 176.517 174.700 -0.002 0.000 1.044 294 T CA 1.254 63.349 62.100 -0.008 0.000 1.139 294 T CB -0.293 68.567 68.868 -0.013 0.000 0.867 294 T HN 0.297 nan 8.240 nan 0.000 0.454 295 L N 1.974 123.196 121.223 -0.003 0.000 2.093 295 L HA -0.047 4.293 4.340 0.000 0.000 0.208 295 L C 2.203 179.080 176.870 0.012 0.000 1.085 295 L CA 2.189 57.032 54.840 0.005 0.000 0.755 295 L CB -1.215 40.848 42.059 0.007 0.000 0.904 295 L HN 0.448 nan 8.230 nan 0.000 0.435 296 T N -4.339 110.225 114.554 0.016 0.000 3.069 296 T HA 0.283 4.633 4.350 0.000 0.000 0.252 296 T C 1.234 175.953 174.700 0.030 0.000 1.053 296 T CA 0.344 62.460 62.100 0.026 0.000 0.964 296 T CB 0.045 68.935 68.868 0.037 0.000 1.005 296 T HN 0.506 nan 8.240 nan 0.000 0.532 297 G N 0.531 109.344 108.800 0.022 0.000 2.221 297 G HA2 0.007 3.967 3.960 0.000 0.000 0.265 297 G HA3 0.007 3.967 3.960 0.000 0.000 0.265 297 G C 0.333 175.251 174.900 0.031 0.000 1.041 297 G CA -0.160 44.954 45.100 0.024 0.000 0.807 297 G HN 1.053 nan 8.290 nan 0.000 0.502 298 G N -1.696 107.120 108.800 0.027 0.000 2.552 298 G HA2 0.747 4.707 3.960 0.000 0.000 0.324 298 G HA3 0.747 4.707 3.960 0.000 0.000 0.324 298 G C -0.424 174.482 174.900 0.009 0.000 1.217 298 G CA 0.118 45.234 45.100 0.027 0.000 0.989 298 G HN 0.583 nan 8.290 nan 0.000 0.490 299 T N 0.473 115.029 114.554 0.003 0.000 2.792 299 T HA 0.412 4.762 4.350 0.000 0.000 0.280 299 T C 0.167 174.861 174.700 -0.009 0.000 0.990 299 T CA -0.268 61.828 62.100 -0.005 0.000 0.960 299 T CB 1.582 70.445 68.868 -0.008 0.000 0.939 299 T HN 0.338 nan 8.240 nan 0.000 0.439 300 V N 4.772 124.678 119.914 -0.014 0.000 2.655 300 V HA 0.213 4.333 4.120 0.000 0.000 0.300 300 V C 0.392 176.477 176.094 -0.014 0.000 1.044 300 V CA -0.118 62.172 62.300 -0.017 0.000 1.095 300 V CB 0.326 32.136 31.823 -0.023 0.000 0.952 300 V HN 0.770 nan 8.190 nan 0.000 0.485 301 I N 5.179 125.742 120.570 -0.012 0.000 2.347 301 I HA 0.283 4.453 4.170 0.000 0.000 0.283 301 I C 0.270 176.382 176.117 -0.008 0.000 1.058 301 I CA 0.072 61.365 61.300 -0.010 0.000 1.202 301 I CB 0.947 38.941 38.000 -0.010 0.000 1.386 301 I HN 0.721 nan 8.210 nan 0.000 0.475 302 S N 3.027 118.722 115.700 -0.008 0.000 2.501 302 S HA 0.407 4.877 4.470 0.000 0.000 0.301 302 S C 0.593 175.191 174.600 -0.004 0.000 1.096 302 S CA -0.828 57.368 58.200 -0.006 0.000 1.063 302 S CB 2.219 65.414 63.200 -0.008 0.000 1.042 302 S HN 0.561 nan 8.310 nan 0.000 0.494 303 E N 1.513 121.712 120.200 -0.001 0.000 2.150 303 E HA -0.143 4.207 4.350 0.000 0.000 0.193 303 E C 1.476 178.076 176.600 -0.001 0.000 0.985 303 E CA 1.064 57.464 56.400 -0.000 0.000 0.814 303 E CB -0.076 29.626 29.700 0.003 0.000 0.752 303 E HN 0.801 nan 8.360 nan 0.000 0.466 304 E N 0.981 121.180 120.200 -0.001 0.000 2.048 304 E HA -0.223 4.127 4.350 0.000 0.000 0.202 304 E C 2.029 178.628 176.600 -0.003 0.000 1.021 304 E CA 1.217 57.616 56.400 -0.002 0.000 0.825 304 E CB -0.266 29.432 29.700 -0.003 0.000 0.756 304 E HN 0.300 nan 8.360 nan 0.000 0.454 305 I N 0.001 120.568 120.570 -0.005 0.000 3.083 305 I HA -0.089 4.081 4.170 0.000 0.000 0.273 305 I C 1.353 177.468 176.117 -0.005 0.000 1.297 305 I CA 0.765 62.062 61.300 -0.005 0.000 1.452 305 I CB -0.371 37.625 38.000 -0.007 0.000 1.078 305 I HN 0.360 nan 8.210 nan 0.000 0.484 306 G N 1.028 109.826 108.800 -0.004 0.000 2.130 306 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 306 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 306 G C 0.213 175.110 174.900 -0.004 0.000 0.999 306 G CA -0.364 44.734 45.100 -0.003 0.000 0.686 306 G HN 0.241 nan 8.290 nan 0.000 0.515 307 M N 0.245 119.842 119.600 -0.005 0.000 2.255 307 M HA 0.521 5.001 4.480 0.000 0.000 0.336 307 M C 0.417 176.713 176.300 -0.006 0.000 1.135 307 M CA 0.237 55.533 55.300 -0.007 0.000 1.145 307 M CB 0.853 33.448 32.600 -0.008 0.000 1.473 307 M HN 0.244 nan 8.290 nan 0.000 0.462 308 E N 1.297 121.492 120.200 -0.008 0.000 2.256 308 E HA 0.304 4.654 4.350 0.000 0.000 0.267 308 E C 0.151 176.745 176.600 -0.010 0.000 0.892 308 E CA -0.560 55.836 56.400 -0.007 0.000 0.775 308 E CB 2.265 31.961 29.700 -0.006 0.000 1.207 308 E HN 0.634 nan 8.360 nan 0.000 0.420 309 L N 1.439 122.657 121.223 -0.008 0.000 2.093 309 L HA -0.174 4.166 4.340 0.000 0.000 0.208 309 L C 1.692 178.553 176.870 -0.015 0.000 1.085 309 L CA 1.277 56.110 54.840 -0.011 0.000 0.755 309 L CB -0.201 41.855 42.059 -0.005 0.000 0.904 309 L HN 0.569 nan 8.230 nan 0.000 0.435 310 E N 0.421 120.614 120.200 -0.012 0.000 2.160 310 E HA -0.199 4.151 4.350 0.000 0.000 0.195 310 E C 1.448 178.037 176.600 -0.018 0.000 0.991 310 E CA 1.067 57.459 56.400 -0.013 0.000 0.810 310 E CB -0.067 29.628 29.700 -0.009 0.000 0.742 310 E HN 0.350 nan 8.360 nan 0.000 0.466 311 K N 0.209 120.598 120.400 -0.018 0.000 2.469 311 K HA 0.321 4.641 4.320 0.000 0.000 0.201 311 K C -0.183 176.401 176.600 -0.026 0.000 1.028 311 K CA -0.055 56.220 56.287 -0.020 0.000 1.170 311 K CB 0.832 33.323 32.500 -0.015 0.000 0.874 311 K HN 0.003 nan 8.250 nan 0.000 0.507 312 A N 1.886 124.687 122.820 -0.032 0.000 2.301 312 A HA 0.298 4.618 4.320 0.000 0.000 0.298 312 A C 0.427 177.975 177.584 -0.061 0.000 1.185 312 A CA -0.408 51.603 52.037 -0.042 0.000 0.830 312 A CB 0.342 19.318 19.000 -0.041 0.000 1.112 312 A HN 0.243 nan 8.150 nan 0.000 0.508 313 T N 0.086 114.598 114.554 -0.069 0.000 2.938 313 T HA 0.515 4.865 4.350 0.000 0.000 0.285 313 T C 1.152 175.764 174.700 -0.145 0.000 1.028 313 T CA -0.759 61.285 62.100 -0.093 0.000 1.005 313 T CB 0.572 69.399 68.868 -0.068 0.000 1.157 313 T HN 0.350 nan 8.240 nan 0.000 0.550 314 L N -0.006 121.093 121.223 -0.207 0.000 2.129 314 L HA -0.093 4.247 4.340 0.000 0.000 0.212 314 L C 2.892 179.637 176.870 -0.207 0.000 1.087 314 L CA 1.729 56.352 54.840 -0.362 0.000 0.757 314 L CB -0.569 41.241 42.059 -0.416 0.000 0.896 314 L HN 0.875 nan 8.230 nan 0.000 0.434 315 E N 0.016 120.157 120.200 -0.099 0.000 2.265 315 E HA -0.216 4.134 4.350 0.000 0.000 0.196 315 E C 1.373 177.958 176.600 -0.024 0.000 0.996 315 E CA 0.901 57.281 56.400 -0.033 0.000 0.832 315 E CB 0.181 29.869 29.700 -0.020 0.000 0.756 315 E HN 0.479 nan 8.360 nan 0.000 0.491 316 D N -0.091 120.280 120.400 -0.048 0.000 2.289 316 D HA -0.046 4.594 4.640 0.000 0.000 0.207 316 D C 0.109 176.398 176.300 -0.018 0.000 0.966 316 D CA 0.255 54.237 54.000 -0.030 0.000 0.868 316 D CB 0.211 40.988 40.800 -0.038 0.000 0.943 316 D HN 0.124 nan 8.370 nan 0.000 0.514 317 L N 1.030 122.231 121.223 -0.037 0.000 2.426 317 L HA 0.246 4.586 4.340 0.000 0.000 0.271 317 L C 1.516 178.451 176.870 0.110 0.000 1.169 317 L CA 0.083 54.932 54.840 0.016 0.000 0.836 317 L CB 0.631 42.651 42.059 -0.066 0.000 1.112 317 L HN -0.154 nan 8.230 nan 0.000 0.465 318 G N 1.508 110.377 108.800 0.115 0.000 2.553 318 G HA2 0.462 4.423 3.960 0.000 0.000 0.278 318 G HA3 0.462 4.423 3.960 0.000 0.000 0.278 318 G C -0.855 174.142 174.900 0.162 0.000 1.349 318 G CA -0.167 44.998 45.100 0.109 0.000 1.037 318 G HN 0.577 nan 8.290 nan 0.000 0.508 319 Q N -2.438 117.416 119.800 0.089 0.000 2.503 319 Q HA 0.541 4.881 4.340 0.000 0.000 0.268 319 Q C -1.274 174.726 176.000 -0.001 0.000 0.982 319 Q CA -0.526 55.298 55.803 0.035 0.000 0.907 319 Q CB 1.925 30.678 28.738 0.025 0.000 1.467 319 Q HN 1.091 nan 8.270 nan 0.000 0.394 320 A N 2.112 124.911 122.820 -0.034 0.000 2.606 320 A HA 0.482 4.802 4.320 0.000 0.000 0.293 320 A C -0.707 176.847 177.584 -0.049 0.000 1.082 320 A CA -0.629 51.393 52.037 -0.024 0.000 0.685 320 A CB 1.572 20.573 19.000 0.001 0.000 1.284 320 A HN 0.775 nan 8.150 nan 0.000 0.408 321 K N -0.483 119.895 120.400 -0.037 0.000 2.296 321 K HA 0.051 4.371 4.320 0.000 0.000 0.200 321 K C 0.620 177.198 176.600 -0.037 0.000 1.048 321 K CA 1.141 57.403 56.287 -0.043 0.000 0.966 321 K CB 0.192 32.674 32.500 -0.031 0.000 0.754 321 K HN 0.537 nan 8.250 nan 0.000 0.466 322 R N 0.143 120.628 120.500 -0.025 0.000 2.633 322 R HA 0.141 4.481 4.340 0.000 0.000 0.255 322 R C -1.938 174.356 176.300 -0.010 0.000 1.106 322 R CA -0.528 55.560 56.100 -0.019 0.000 0.959 322 R CB 1.594 31.884 30.300 -0.017 0.000 1.259 322 R HN -0.045 nan 8.270 nan 0.000 0.453 323 V N 0.900 120.809 119.914 -0.008 0.000 2.735 323 V HA 0.865 4.985 4.120 0.000 0.000 0.310 323 V C -1.286 174.802 176.094 -0.010 0.000 1.061 323 V CA -0.603 61.694 62.300 -0.005 0.000 0.913 323 V CB 2.161 33.986 31.823 0.004 0.000 1.005 323 V HN 0.431 nan 8.190 nan 0.000 0.428 324 V N 5.825 125.727 119.914 -0.020 0.000 2.482 324 V HA 0.538 4.658 4.120 0.000 0.000 0.295 324 V C -0.264 175.811 176.094 -0.032 0.000 1.026 324 V CA -0.272 62.020 62.300 -0.013 0.000 0.856 324 V CB 1.510 33.327 31.823 -0.010 0.000 1.001 324 V HN 0.858 nan 8.190 nan 0.000 0.424 325 I N 4.534 125.109 120.570 0.008 0.000 2.377 325 I HA 0.493 4.663 4.170 0.000 0.000 0.293 325 I C 0.170 176.329 176.117 0.069 0.000 0.987 325 I CA -0.351 60.957 61.300 0.012 0.000 1.185 325 I CB 1.577 39.623 38.000 0.077 0.000 1.341 325 I HN 0.509 nan 8.210 nan 0.000 0.455 326 N N 3.839 122.502 118.700 -0.061 0.000 2.725 326 N HA 0.225 4.965 4.740 0.000 0.000 0.312 326 N C 0.767 175.993 175.510 -0.472 0.000 1.295 326 N CA -0.536 52.452 53.050 -0.103 0.000 0.914 326 N CB 1.338 39.755 38.487 -0.115 0.000 1.177 326 N HN 0.539 nan 8.380 nan 0.000 0.601 327 K N -0.103 120.051 120.400 -0.410 0.000 2.283 327 K HA -0.131 4.189 4.320 0.000 0.000 0.202 327 K C -0.635 175.636 176.600 -0.550 0.000 1.048 327 K CA 1.765 57.671 56.287 -0.635 0.000 0.948 327 K CB 0.020 32.409 32.500 -0.184 0.000 0.742 327 K HN 0.618 nan 8.250 nan 0.000 0.458 328 D N -1.459 118.731 120.400 -0.350 0.000 3.285 328 D HA 0.104 4.744 4.640 0.000 0.000 0.314 328 D C -0.861 175.328 176.300 -0.185 0.000 1.601 328 D CA -0.502 53.355 54.000 -0.237 0.000 0.772 328 D CB 0.472 41.182 40.800 -0.149 0.000 1.312 328 D HN -0.119 nan 8.370 nan 0.000 0.550 329 T N -0.451 113.967 114.554 -0.226 0.000 2.982 329 T HA 0.635 4.985 4.350 0.000 0.000 0.321 329 T C -1.468 173.044 174.700 -0.313 0.000 1.229 329 T CA -0.342 61.619 62.100 -0.232 0.000 1.044 329 T CB 2.054 70.833 68.868 -0.148 0.000 1.184 329 T HN -0.031 nan 8.240 nan 0.000 0.477 330 T N 2.038 116.276 114.554 -0.527 0.000 2.879 330 T HA 0.633 4.983 4.350 0.000 0.000 0.290 330 T C -0.846 173.542 174.700 -0.520 0.000 0.993 330 T CA -0.530 61.209 62.100 -0.601 0.000 0.975 330 T CB 1.631 69.907 68.868 -0.987 0.000 0.981 330 T HN 0.598 nan 8.240 nan 0.000 0.439 331 T N 3.822 118.239 114.554 -0.229 0.000 2.847 331 T HA 0.628 4.978 4.350 0.000 0.000 0.291 331 T C -0.598 174.091 174.700 -0.020 0.000 0.998 331 T CA -0.643 61.400 62.100 -0.096 0.000 0.967 331 T CB 0.108 68.938 68.868 -0.063 0.000 0.954 331 T HN 0.489 nan 8.240 nan 0.000 0.441 332 I N 6.348 126.947 120.570 0.047 0.000 2.325 332 I HA 0.420 4.590 4.170 0.000 0.000 0.291 332 I C -0.124 176.014 176.117 0.035 0.000 1.019 332 I CA -0.699 60.637 61.300 0.060 0.000 1.302 332 I CB 1.109 39.176 38.000 0.112 0.000 1.401 332 I HN 0.552 nan 8.210 nan 0.000 0.485 333 I N 5.904 126.484 120.570 0.016 0.000 2.362 333 I HA 0.260 4.431 4.170 0.000 0.000 0.289 333 I C -0.459 175.659 176.117 0.002 0.000 0.994 333 I CA -0.486 60.818 61.300 0.007 0.000 1.158 333 I CB 1.274 39.272 38.000 -0.003 0.000 1.315 333 I HN 0.561 nan 8.210 nan 0.000 0.451 334 D N 5.005 125.407 120.400 0.003 0.000 3.187 334 D HA -0.110 4.530 4.640 0.000 0.000 0.244 334 D C 0.163 176.463 176.300 -0.000 0.000 1.114 334 D CA 0.811 54.810 54.000 -0.001 0.000 0.920 334 D CB -0.215 40.580 40.800 -0.008 0.000 0.970 334 D HN 0.849 nan 8.370 nan 0.000 0.418 335 G N 0.400 109.204 108.800 0.007 0.000 2.432 335 G HA2 0.377 4.337 3.960 0.000 0.000 0.257 335 G HA3 0.377 4.337 3.960 0.000 0.000 0.257 335 G C 1.446 176.350 174.900 0.006 0.000 1.238 335 G CA -0.314 44.792 45.100 0.010 0.000 0.838 335 G HN 0.278 nan 8.290 nan 0.000 0.547 336 V N 2.542 122.461 119.914 0.007 0.000 2.809 336 V HA 0.017 4.137 4.120 0.000 0.000 0.256 336 V C 2.255 178.355 176.094 0.010 0.000 1.080 336 V CA 0.973 63.277 62.300 0.007 0.000 1.102 336 V CB -1.193 30.636 31.823 0.011 0.000 0.705 336 V HN 0.884 nan 8.190 nan 0.000 0.475 337 G N 1.359 110.166 108.800 0.013 0.000 2.238 337 G HA2 -0.064 3.896 3.960 0.000 0.000 0.234 337 G HA3 -0.064 3.896 3.960 0.000 0.000 0.234 337 G C -0.005 174.899 174.900 0.007 0.000 1.181 337 G CA -0.115 44.991 45.100 0.010 0.000 0.871 337 G HN 0.322 nan 8.290 nan 0.000 0.490 338 E N 1.630 121.834 120.200 0.006 0.000 2.376 338 E HA 0.016 4.366 4.350 0.000 0.000 0.266 338 E C 1.430 178.031 176.600 0.002 0.000 1.009 338 E CA -0.242 56.161 56.400 0.004 0.000 0.902 338 E CB 0.965 30.668 29.700 0.004 0.000 0.972 338 E HN 0.622 nan 8.360 nan 0.000 0.439 339 E N 2.035 122.235 120.200 0.001 0.000 2.209 339 E HA -0.227 4.123 4.350 0.000 0.000 0.196 339 E C 1.555 178.154 176.600 -0.001 0.000 0.993 339 E CA 1.199 57.599 56.400 -0.000 0.000 0.819 339 E CB 0.121 29.821 29.700 -0.001 0.000 0.745 339 E HN 0.545 nan 8.360 nan 0.000 0.477 340 A N 1.400 124.219 122.820 -0.001 0.000 1.873 340 A HA -0.073 4.247 4.320 0.000 0.000 0.215 340 A C 2.408 179.991 177.584 -0.003 0.000 1.186 340 A CA 1.837 53.873 52.037 -0.002 0.000 0.616 340 A CB -0.480 18.519 19.000 -0.001 0.000 0.823 340 A HN 0.284 nan 8.150 nan 0.000 0.442 341 A N -0.207 122.611 122.820 -0.002 0.000 1.897 341 A HA 0.007 4.327 4.320 0.000 0.000 0.215 341 A C 2.141 179.722 177.584 -0.005 0.000 1.181 341 A CA 1.366 53.401 52.037 -0.003 0.000 0.620 341 A CB -0.564 18.435 19.000 -0.002 0.000 0.821 341 A HN 0.477 nan 8.150 nan 0.000 0.443 342 I N -0.923 119.645 120.570 -0.004 0.000 2.113 342 I HA -0.275 3.895 4.170 0.000 0.000 0.238 342 I C 2.775 178.888 176.117 -0.006 0.000 1.070 342 I CA 1.822 63.120 61.300 -0.005 0.000 1.332 342 I CB -0.368 37.631 38.000 -0.002 0.000 1.044 342 I HN 0.327 nan 8.210 nan 0.000 0.402 343 Q N 1.261 121.058 119.800 -0.005 0.000 2.181 343 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 343 Q C 2.015 178.011 176.000 -0.007 0.000 0.980 343 Q CA 2.039 57.839 55.803 -0.005 0.000 0.862 343 Q CB -0.755 27.981 28.738 -0.004 0.000 0.905 343 Q HN 0.525 nan 8.270 nan 0.000 0.429 344 G N -0.325 108.471 108.800 -0.007 0.000 2.403 344 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 344 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 344 G C 1.548 176.442 174.900 -0.010 0.000 1.154 344 G CA 0.744 45.840 45.100 -0.008 0.000 0.784 344 G HN 0.350 nan 8.290 nan 0.000 0.538 345 R N 0.429 120.923 120.500 -0.011 0.000 2.091 345 R HA -0.038 4.302 4.340 0.000 0.000 0.238 345 R C 2.519 178.809 176.300 -0.016 0.000 1.136 345 R CA 1.613 57.704 56.100 -0.014 0.000 0.959 345 R CB -0.914 29.377 30.300 -0.015 0.000 0.856 345 R HN 0.198 nan 8.270 nan 0.000 0.437 346 V N 0.930 120.836 119.914 -0.013 0.000 2.332 346 V HA -0.243 3.877 4.120 0.000 0.000 0.248 346 V C 2.397 178.482 176.094 -0.014 0.000 1.055 346 V CA 1.940 64.231 62.300 -0.014 0.000 1.038 346 V CB -1.055 30.762 31.823 -0.011 0.000 0.651 346 V HN 0.569 nan 8.190 nan 0.000 0.450 347 A N -0.583 122.230 122.820 -0.012 0.000 1.883 347 A HA -0.311 4.009 4.320 0.000 0.000 0.217 347 A C 2.187 179.763 177.584 -0.013 0.000 1.186 347 A CA 2.088 54.118 52.037 -0.011 0.000 0.624 347 A CB -0.536 18.458 19.000 -0.009 0.000 0.822 347 A HN 0.633 nan 8.150 nan 0.000 0.444 348 Q N -0.537 119.254 119.800 -0.014 0.000 2.096 348 Q HA -0.144 4.197 4.340 0.000 0.000 0.204 348 Q C 2.022 178.011 176.000 -0.019 0.000 0.982 348 Q CA 1.673 57.466 55.803 -0.016 0.000 0.850 348 Q CB -0.385 28.343 28.738 -0.017 0.000 0.901 348 Q HN 0.774 nan 8.270 nan 0.000 0.422 349 I N 0.023 120.580 120.570 -0.022 0.000 2.439 349 I HA -0.208 3.962 4.170 0.000 0.000 0.251 349 I C 2.234 178.336 176.117 -0.025 0.000 1.139 349 I CA 0.867 62.151 61.300 -0.027 0.000 1.438 349 I CB -0.196 37.786 38.000 -0.030 0.000 1.085 349 I HN 0.096 nan 8.210 nan 0.000 0.427 350 R N 0.376 120.864 120.500 -0.020 0.000 2.189 350 R HA -0.104 4.236 4.340 0.000 0.000 0.223 350 R C 2.227 178.518 176.300 -0.016 0.000 1.092 350 R CA 0.902 56.991 56.100 -0.017 0.000 0.989 350 R CB -0.029 30.263 30.300 -0.014 0.000 0.876 350 R HN 0.471 nan 8.270 nan 0.000 0.457 351 Q N -0.361 119.429 119.800 -0.015 0.000 2.212 351 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 351 Q C 1.918 177.909 176.000 -0.015 0.000 0.950 351 Q CA 0.663 56.459 55.803 -0.013 0.000 0.863 351 Q CB 0.300 29.030 28.738 -0.012 0.000 0.944 351 Q HN 0.336 nan 8.270 nan 0.000 0.465 352 Q N 0.589 120.378 119.800 -0.019 0.000 2.096 352 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 352 Q C 2.096 178.083 176.000 -0.021 0.000 0.982 352 Q CA 1.187 56.977 55.803 -0.022 0.000 0.850 352 Q CB -0.270 28.450 28.738 -0.029 0.000 0.901 352 Q HN 0.483 nan 8.270 nan 0.000 0.422 353 I N 1.090 121.646 120.570 -0.023 0.000 2.454 353 I HA -0.236 3.934 4.170 0.000 0.000 0.254 353 I C 2.143 178.251 176.117 -0.014 0.000 1.156 353 I CA 0.877 62.164 61.300 -0.022 0.000 1.433 353 I CB -0.252 37.735 38.000 -0.023 0.000 1.082 353 I HN 0.144 nan 8.210 nan 0.000 0.432 354 E N 1.249 121.442 120.200 -0.012 0.000 2.016 354 E HA -0.165 4.185 4.350 0.000 0.000 0.190 354 E C 1.790 178.387 176.600 -0.006 0.000 0.985 354 E CA 1.098 57.493 56.400 -0.008 0.000 0.802 354 E CB -0.403 29.292 29.700 -0.007 0.000 0.762 354 E HN 0.565 nan 8.360 nan 0.000 0.448 355 E N 1.230 121.426 120.200 -0.007 0.000 2.515 355 E HA 0.071 4.421 4.350 0.000 0.000 0.201 355 E C 0.237 176.835 176.600 -0.004 0.000 1.071 355 E CA 0.041 56.438 56.400 -0.005 0.000 0.880 355 E CB -0.024 29.672 29.700 -0.007 0.000 0.828 355 E HN 0.085 nan 8.360 nan 0.000 0.540 356 A N 1.798 124.614 122.820 -0.006 0.000 2.484 356 A HA 0.066 4.386 4.320 0.000 0.000 0.268 356 A C 1.030 178.617 177.584 0.005 0.000 1.114 356 A CA 0.048 52.083 52.037 -0.003 0.000 0.780 356 A CB -0.122 18.873 19.000 -0.009 0.000 1.061 356 A HN 0.193 nan 8.150 nan 0.000 0.505 357 T N -0.320 114.240 114.554 0.011 0.000 3.264 357 T HA 0.488 4.838 4.350 0.000 0.000 0.257 357 T C 0.164 174.879 174.700 0.025 0.000 0.976 357 T CA 0.230 62.339 62.100 0.015 0.000 0.908 357 T CB -0.579 68.297 68.868 0.013 0.000 1.082 357 T HN 1.067 nan 8.240 nan 0.000 0.567 358 S N -0.879 114.839 115.700 0.031 0.000 2.578 358 S HA 0.330 4.800 4.470 0.000 0.000 0.272 358 S C -0.618 174.013 174.600 0.052 0.000 1.145 358 S CA -0.622 57.608 58.200 0.051 0.000 0.835 358 S CB 1.327 64.576 63.200 0.081 0.000 1.104 358 S HN 0.089 nan 8.310 nan 0.000 0.458 359 D N 1.019 121.461 120.400 0.071 0.000 2.162 359 D HA -0.003 4.637 4.640 0.000 0.000 0.205 359 D C 1.375 177.726 176.300 0.085 0.000 0.964 359 D CA 1.123 55.161 54.000 0.063 0.000 0.847 359 D CB -0.237 40.601 40.800 0.064 0.000 0.988 359 D HN 0.607 nan 8.370 nan 0.000 0.480 360 Y N 2.567 122.869 120.300 0.004 0.000 2.049 360 Y HA -0.234 4.316 4.550 0.000 0.000 0.277 360 Y C 1.513 177.411 175.900 -0.002 0.000 1.143 360 Y CA 2.004 60.107 58.100 0.004 0.000 1.115 360 Y CB -0.477 37.987 38.460 0.007 0.000 0.975 360 Y HN -0.167 nan 8.280 nan 0.000 0.487 361 D N -0.391 120.010 120.400 0.001 0.000 2.228 361 D HA -0.192 4.448 4.640 0.000 0.000 0.203 361 D C 2.189 178.412 176.300 -0.129 0.000 0.988 361 D CA 1.527 55.465 54.000 -0.104 0.000 0.864 361 D CB -0.258 40.551 40.800 0.016 0.000 0.928 361 D HN 0.347 nan 8.370 nan 0.000 0.469 362 R N 0.390 120.844 120.500 -0.077 0.000 2.062 362 R HA -0.085 4.255 4.340 0.000 0.000 0.226 362 R C 1.663 177.908 176.300 -0.091 0.000 1.125 362 R CA 0.877 56.940 56.100 -0.062 0.000 0.966 362 R CB 0.187 30.473 30.300 -0.024 0.000 0.861 362 R HN 0.028 nan 8.270 nan 0.000 0.433 363 E N 0.893 121.026 120.200 -0.112 0.000 2.110 363 E HA -0.180 4.170 4.350 0.000 0.000 0.193 363 E C 1.816 178.320 176.600 -0.160 0.000 0.988 363 E CA 1.006 57.339 56.400 -0.111 0.000 0.804 363 E CB -0.054 29.592 29.700 -0.089 0.000 0.745 363 E HN 0.189 nan 8.360 nan 0.000 0.458 364 K N 0.634 120.867 120.400 -0.279 0.000 2.097 364 K HA -0.018 4.302 4.320 0.000 0.000 0.205 364 K C 2.391 178.896 176.600 -0.158 0.000 1.050 364 K CA 0.531 56.657 56.287 -0.269 0.000 0.938 364 K CB -0.445 31.803 32.500 -0.420 0.000 0.718 364 K HN 0.200 nan 8.250 nan 0.000 0.442 365 L N 0.950 122.093 121.223 -0.134 0.000 2.109 365 L HA -0.168 4.172 4.340 0.000 0.000 0.207 365 L C 2.562 179.393 176.870 -0.065 0.000 1.086 365 L CA 1.110 55.897 54.840 -0.088 0.000 0.760 365 L CB -0.355 41.660 42.059 -0.072 0.000 0.910 365 L HN 0.213 nan 8.230 nan 0.000 0.437 366 Q N -0.116 119.647 119.800 -0.063 0.000 2.084 366 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 366 Q C 2.084 178.062 176.000 -0.037 0.000 0.978 366 Q CA 1.454 57.232 55.803 -0.042 0.000 0.844 366 Q CB -0.118 28.598 28.738 -0.037 0.000 0.898 366 Q HN 0.528 nan 8.270 nan 0.000 0.426 367 E N 0.535 120.707 120.200 -0.047 0.000 2.085 367 E HA -0.201 4.149 4.350 0.000 0.000 0.194 367 E C 2.107 178.691 176.600 -0.026 0.000 0.994 367 E CA 0.884 57.264 56.400 -0.032 0.000 0.801 367 E CB -0.023 29.654 29.700 -0.040 0.000 0.743 367 E HN 0.265 nan 8.360 nan 0.000 0.453 368 R N 0.354 120.830 120.500 -0.039 0.000 2.073 368 R HA -0.129 4.211 4.340 0.000 0.000 0.234 368 R C 2.733 179.019 176.300 -0.024 0.000 1.134 368 R CA 1.641 57.721 56.100 -0.035 0.000 0.952 368 R CB -0.668 29.602 30.300 -0.049 0.000 0.850 368 R HN 0.225 nan 8.270 nan 0.000 0.433 369 V N -1.343 118.556 119.914 -0.026 0.000 2.358 369 V HA -0.100 4.020 4.120 0.000 0.000 0.246 369 V C 2.384 178.471 176.094 -0.011 0.000 1.047 369 V CA 1.716 64.005 62.300 -0.018 0.000 1.035 369 V CB -1.105 30.706 31.823 -0.019 0.000 0.658 369 V HN 0.240 nan 8.190 nan 0.000 0.452 370 A N 0.623 123.437 122.820 -0.010 0.000 1.917 370 A HA -0.252 4.068 4.320 0.000 0.000 0.219 370 A C 2.336 179.922 177.584 0.003 0.000 1.182 370 A CA 2.516 54.551 52.037 -0.003 0.000 0.633 370 A CB -0.630 18.368 19.000 -0.003 0.000 0.819 370 A HN 0.654 nan 8.150 nan 0.000 0.448 371 K N -1.256 119.148 120.400 0.006 0.000 1.984 371 K HA -0.058 4.262 4.320 0.000 0.000 0.209 371 K C 1.945 178.553 176.600 0.014 0.000 1.046 371 K CA 1.284 57.582 56.287 0.017 0.000 0.934 371 K CB -0.370 32.145 32.500 0.025 0.000 0.717 371 K HN 0.321 nan 8.250 nan 0.000 0.438 372 L N 0.916 122.141 121.223 0.004 0.000 2.017 372 L HA -0.152 4.188 4.340 0.000 0.000 0.208 372 L C 2.174 179.044 176.870 0.001 0.000 1.073 372 L CA 1.937 56.778 54.840 0.001 0.000 0.745 372 L CB -0.765 41.289 42.059 -0.008 0.000 0.894 372 L HN 0.182 nan 8.230 nan 0.000 0.432 373 A N -1.383 121.436 122.820 -0.001 0.000 1.930 373 A HA 0.089 4.409 4.320 0.000 0.000 0.215 373 A C 2.304 179.888 177.584 0.001 0.000 1.176 373 A CA 1.028 53.063 52.037 -0.002 0.000 0.632 373 A CB -1.243 17.755 19.000 -0.004 0.000 0.819 373 A HN 0.461 nan 8.150 nan 0.000 0.445 374 G N -0.731 108.071 108.800 0.002 0.000 2.432 374 G HA2 0.303 4.263 3.960 0.000 0.000 0.219 374 G HA3 0.303 4.263 3.960 0.000 0.000 0.219 374 G C 1.239 176.141 174.900 0.004 0.000 1.135 374 G CA 0.912 46.014 45.100 0.003 0.000 0.767 374 G HN 1.676 nan 8.290 nan 0.000 0.550 375 G N -1.743 107.062 108.800 0.007 0.000 2.645 375 G HA2 -0.011 3.949 3.960 0.000 0.000 0.239 375 G HA3 -0.011 3.949 3.960 0.000 0.000 0.239 375 G C -0.610 174.295 174.900 0.008 0.000 1.331 375 G CA -0.160 44.945 45.100 0.008 0.000 0.890 375 G HN 1.104 nan 8.290 nan 0.000 0.572 376 V N 0.208 120.125 119.914 0.005 0.000 2.668 376 V HA 0.697 4.818 4.120 0.000 0.000 0.304 376 V C 0.605 176.696 176.094 -0.004 0.000 1.071 376 V CA -0.073 62.227 62.300 0.001 0.000 0.894 376 V CB 1.427 33.252 31.823 0.004 0.000 1.008 376 V HN 2.151 nan 8.190 nan 0.000 0.425 377 A N 4.626 127.441 122.820 -0.008 0.000 2.354 377 A HA 0.678 4.998 4.320 0.000 0.000 0.281 377 A C -0.366 177.209 177.584 -0.015 0.000 1.174 377 A CA -0.213 51.817 52.037 -0.012 0.000 0.828 377 A CB 0.467 19.459 19.000 -0.014 0.000 1.099 377 A HN 0.779 nan 8.150 nan 0.000 0.516 378 V N 5.360 125.265 119.914 -0.014 0.000 2.328 378 V HA 0.260 4.380 4.120 0.000 0.000 0.278 378 V C -0.034 176.050 176.094 -0.017 0.000 1.021 378 V CA -0.127 62.163 62.300 -0.016 0.000 0.838 378 V CB 0.871 32.686 31.823 -0.013 0.000 0.999 378 V HN 0.733 nan 8.190 nan 0.000 0.447 379 I N 5.323 125.880 120.570 -0.021 0.000 2.315 379 I HA 0.358 4.529 4.170 0.000 0.000 0.291 379 I C 0.308 176.415 176.117 -0.018 0.000 1.006 379 I CA -0.349 60.939 61.300 -0.020 0.000 1.265 379 I CB 0.978 38.963 38.000 -0.025 0.000 1.387 379 I HN 0.481 nan 8.210 nan 0.000 0.475 380 K N 6.157 126.549 120.400 -0.014 0.000 2.347 380 K HA 0.373 4.694 4.320 0.000 0.000 0.262 380 K C -0.635 175.958 176.600 -0.011 0.000 1.052 380 K CA -0.629 55.651 56.287 -0.012 0.000 0.946 380 K CB 1.635 34.129 32.500 -0.011 0.000 1.220 380 K HN 0.340 nan 8.250 nan 0.000 0.450 381 V N 2.976 122.883 119.914 -0.012 0.000 2.694 381 V HA -0.075 4.045 4.120 0.000 0.000 0.306 381 V C 1.524 177.613 176.094 -0.008 0.000 1.054 381 V CA 0.385 62.679 62.300 -0.010 0.000 1.161 381 V CB 0.509 32.326 31.823 -0.009 0.000 0.916 381 V HN 0.950 nan 8.190 nan 0.000 0.490 382 G N 2.978 111.774 108.800 -0.008 0.000 2.413 382 G HA2 0.430 4.390 3.960 0.000 0.000 0.300 382 G HA3 0.430 4.390 3.960 0.000 0.000 0.300 382 G C 0.307 175.203 174.900 -0.005 0.000 1.370 382 G CA 0.532 45.628 45.100 -0.006 0.000 1.110 382 G HN 1.277 nan 8.290 nan 0.000 0.596 383 A N -2.993 119.824 122.820 -0.005 0.000 3.117 383 A HA 0.845 5.165 4.320 0.000 0.000 0.158 383 A C 0.422 178.004 177.584 -0.003 0.000 1.138 383 A CA 0.971 53.005 52.037 -0.004 0.000 2.059 383 A CB -0.434 18.563 19.000 -0.004 0.000 2.607 383 A HN 2.623 nan 8.150 nan 0.000 1.059 384 A N -0.462 122.357 122.820 -0.003 0.000 2.419 384 A HA 0.547 4.867 4.320 0.000 0.000 0.262 384 A C 1.035 178.618 177.584 -0.002 0.000 1.352 384 A CA 1.286 53.322 52.037 -0.003 0.000 0.709 384 A CB -2.627 16.371 19.000 -0.003 0.000 1.150 384 A HN 3.514 nan 8.150 nan 0.000 0.329 385 T N -1.625 112.928 114.554 -0.002 0.000 0.552 385 T HA -0.085 4.265 4.350 0.000 0.000 0.773 385 T C 0.323 175.022 174.700 -0.002 0.000 0.992 385 T CA 1.493 63.592 62.100 -0.002 0.000 4.070 385 T CB -1.213 67.654 68.868 -0.001 0.000 2.299 385 T HN 1.988 nan 8.240 nan 0.000 0.397 386 E N 1.461 121.660 120.200 -0.001 0.000 2.171 386 E HA -0.139 4.211 4.350 0.000 0.000 0.197 386 E C 1.986 178.585 176.600 -0.000 0.000 0.997 386 E CA 2.105 58.505 56.400 -0.001 0.000 0.810 386 E CB -0.103 29.596 29.700 -0.001 0.000 0.738 386 E HN 0.677 nan 8.360 nan 0.000 0.467 387 V N 1.021 120.935 119.914 -0.000 0.000 2.270 387 V HA -0.228 3.892 4.120 0.000 0.000 0.245 387 V C 2.107 178.201 176.094 0.000 0.000 1.043 387 V CA 2.122 64.422 62.300 0.000 0.000 1.014 387 V CB -0.627 31.196 31.823 0.000 0.000 0.645 387 V HN 0.259 nan 8.190 nan 0.000 0.447 388 E N -0.206 119.993 120.200 -0.001 0.000 2.118 388 E HA -0.252 4.098 4.350 0.000 0.000 0.195 388 E C 2.197 178.797 176.600 -0.001 0.000 0.992 388 E CA 1.458 57.858 56.400 -0.001 0.000 0.804 388 E CB -0.259 29.440 29.700 -0.002 0.000 0.741 388 E HN 0.421 nan 8.360 nan 0.000 0.458 389 M N 1.087 120.686 119.600 -0.002 0.000 2.080 389 M HA -0.182 4.298 4.480 0.000 0.000 0.260 389 M C 1.686 177.985 176.300 -0.001 0.000 1.068 389 M CA 1.569 56.867 55.300 -0.002 0.000 1.109 389 M CB -0.145 32.453 32.600 -0.003 0.000 1.342 389 M HN -0.102 nan 8.290 nan 0.000 0.405 390 K N 0.097 120.497 120.400 -0.000 0.000 2.148 390 K HA -0.133 4.187 4.320 0.000 0.000 0.204 390 K C 1.868 178.470 176.600 0.002 0.000 1.050 390 K CA 1.008 57.295 56.287 0.001 0.000 0.942 390 K CB -0.566 31.935 32.500 0.002 0.000 0.724 390 K HN 0.510 nan 8.250 nan 0.000 0.446 391 E N 1.774 121.975 120.200 0.002 0.000 2.107 391 E HA -0.171 4.179 4.350 0.000 0.000 0.191 391 E C 1.912 178.513 176.600 0.001 0.000 0.982 391 E CA 1.073 57.474 56.400 0.002 0.000 0.809 391 E CB 0.144 29.844 29.700 0.001 0.000 0.756 391 E HN 0.202 nan 8.360 nan 0.000 0.459 392 K N 1.034 121.434 120.400 -0.001 0.000 2.057 392 K HA -0.141 4.179 4.320 0.000 0.000 0.206 392 K C 2.361 178.960 176.600 -0.003 0.000 1.050 392 K CA 1.270 57.556 56.287 -0.002 0.000 0.935 392 K CB -0.087 32.410 32.500 -0.004 0.000 0.715 392 K HN -0.074 nan 8.250 nan 0.000 0.439 393 K N 0.213 120.612 120.400 -0.003 0.000 2.152 393 K HA -0.165 4.155 4.320 0.000 0.000 0.206 393 K C 1.847 178.447 176.600 -0.000 0.000 1.048 393 K CA 1.296 57.581 56.287 -0.004 0.000 0.933 393 K CB -0.137 32.362 32.500 -0.002 0.000 0.721 393 K HN 0.247 nan 8.250 nan 0.000 0.447 394 A N 1.385 124.208 122.820 0.005 0.000 1.872 394 A HA -0.116 4.204 4.320 0.000 0.000 0.214 394 A C 2.055 179.647 177.584 0.014 0.000 1.187 394 A CA 1.221 53.266 52.037 0.013 0.000 0.614 394 A CB -0.413 18.595 19.000 0.013 0.000 0.826 394 A HN 0.314 nan 8.150 nan 0.000 0.442 395 R N -0.526 119.979 120.500 0.008 0.000 2.105 395 R HA -0.097 4.243 4.340 0.000 0.000 0.239 395 R C 2.007 178.309 176.300 0.002 0.000 1.135 395 R CA 1.445 57.549 56.100 0.007 0.000 0.967 395 R CB -0.607 29.694 30.300 0.002 0.000 0.861 395 R HN 0.400 nan 8.270 nan 0.000 0.442 396 V N 1.039 120.949 119.914 -0.007 0.000 2.295 396 V HA -0.240 3.881 4.120 0.000 0.000 0.246 396 V C 2.082 178.154 176.094 -0.037 0.000 1.049 396 V CA 1.842 64.130 62.300 -0.020 0.000 1.024 396 V CB -0.441 31.368 31.823 -0.023 0.000 0.648 396 V HN 0.325 nan 8.190 nan 0.000 0.447 397 E N -0.201 119.980 120.200 -0.031 0.000 2.085 397 E HA -0.243 4.107 4.350 0.000 0.000 0.194 397 E C 1.993 178.578 176.600 -0.024 0.000 0.994 397 E CA 1.596 57.961 56.400 -0.057 0.000 0.801 397 E CB -0.086 29.615 29.700 0.003 0.000 0.743 397 E HN 0.619 nan 8.360 nan 0.000 0.453 398 D N -0.217 120.219 120.400 0.060 0.000 2.091 398 D HA -0.113 4.527 4.640 0.000 0.000 0.199 398 D C 1.926 178.267 176.300 0.069 0.000 0.980 398 D CA 1.209 55.281 54.000 0.121 0.000 0.831 398 D CB -0.307 40.539 40.800 0.077 0.000 0.987 398 D HN 0.176 nan 8.370 nan 0.000 0.460 399 A N 1.111 123.944 122.820 0.021 0.000 1.948 399 A HA -0.199 4.121 4.320 0.000 0.000 0.220 399 A C 2.180 179.758 177.584 -0.011 0.000 1.177 399 A CA 1.161 53.203 52.037 0.007 0.000 0.636 399 A CB -0.726 18.271 19.000 -0.005 0.000 0.815 399 A HN 0.220 nan 8.150 nan 0.000 0.449 400 L N -0.746 120.440 121.223 -0.061 0.000 1.994 400 L HA -0.171 4.169 4.340 0.000 0.000 0.208 400 L C 2.438 179.252 176.870 -0.095 0.000 1.071 400 L CA 2.287 57.057 54.840 -0.116 0.000 0.745 400 L CB -0.829 41.101 42.059 -0.215 0.000 0.892 400 L HN 0.527 nan 8.230 nan 0.000 0.431 401 H N -0.457 118.612 119.070 -0.003 0.000 2.352 401 H HA -0.091 4.465 4.556 0.000 0.000 0.299 401 H C 2.110 177.438 175.328 0.000 0.000 1.097 401 H CA 1.490 57.536 56.048 -0.002 0.000 1.311 401 H CB -0.495 29.265 29.762 -0.004 0.000 1.377 401 H HN 0.514 nan 8.280 nan 0.000 0.504 402 A N 0.508 123.402 122.820 0.124 0.000 1.877 402 A HA -0.156 4.164 4.320 0.000 0.000 0.216 402 A C 2.657 180.267 177.584 0.043 0.000 1.186 402 A CA 2.172 54.250 52.037 0.069 0.000 0.620 402 A CB -0.886 18.143 19.000 0.048 0.000 0.822 402 A HN 0.414 nan 8.150 nan 0.000 0.443 403 T N -0.662 113.909 114.554 0.027 0.000 2.746 403 T HA -0.130 4.220 4.350 0.000 0.000 0.267 403 T C 2.087 176.798 174.700 0.018 0.000 1.039 403 T CA 1.637 63.746 62.100 0.014 0.000 1.142 403 T CB -0.227 68.641 68.868 0.000 0.000 0.866 403 T HN 0.475 nan 8.240 nan 0.000 0.444 404 R N 1.801 122.314 120.500 0.022 0.000 2.091 404 R HA 0.024 4.364 4.340 0.000 0.000 0.238 404 R C 2.365 178.687 176.300 0.035 0.000 1.136 404 R CA 1.792 57.908 56.100 0.026 0.000 0.959 404 R CB -0.942 29.380 30.300 0.037 0.000 0.856 404 R HN 0.364 nan 8.270 nan 0.000 0.437 405 A N -0.056 122.792 122.820 0.046 0.000 1.898 405 A HA 0.050 4.370 4.320 0.000 0.000 0.216 405 A C 2.340 179.942 177.584 0.030 0.000 1.181 405 A CA 1.515 53.577 52.037 0.041 0.000 0.620 405 A CB -0.959 18.069 19.000 0.046 0.000 0.819 405 A HN 0.468 nan 8.150 nan 0.000 0.442 406 A N -0.585 122.251 122.820 0.027 0.000 1.972 406 A HA 0.004 4.324 4.320 0.000 0.000 0.219 406 A C 2.136 179.730 177.584 0.017 0.000 1.169 406 A CA 1.728 53.778 52.037 0.021 0.000 0.635 406 A CB -0.744 18.266 19.000 0.018 0.000 0.810 406 A HN 0.376 nan 8.150 nan 0.000 0.446 407 V N -0.181 119.744 119.914 0.017 0.000 2.667 407 V HA -0.194 3.926 4.120 0.000 0.000 0.252 407 V C 2.283 178.386 176.094 0.016 0.000 1.065 407 V CA 2.059 64.368 62.300 0.014 0.000 1.083 407 V CB -0.586 31.244 31.823 0.012 0.000 0.692 407 V HN 0.637 nan 8.190 nan 0.000 0.468 408 E N -0.201 120.010 120.200 0.019 0.000 2.122 408 E HA -0.080 4.270 4.350 0.000 0.000 0.190 408 E C 1.411 178.021 176.600 0.018 0.000 0.977 408 E CA 0.990 57.401 56.400 0.020 0.000 0.820 408 E CB 0.143 29.858 29.700 0.024 0.000 0.770 408 E HN 0.644 nan 8.360 nan 0.000 0.462 409 E N -0.673 119.538 120.200 0.018 0.000 2.743 409 E HA 0.225 4.575 4.350 0.000 0.000 0.222 409 E C 0.178 176.787 176.600 0.016 0.000 0.959 409 E CA 0.079 56.489 56.400 0.017 0.000 1.198 409 E CB 1.695 31.405 29.700 0.017 0.000 1.100 409 E HN 0.219 nan 8.360 nan 0.000 0.518 410 G N 1.287 110.096 108.800 0.016 0.000 2.681 410 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 410 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 410 G C -0.274 174.636 174.900 0.016 0.000 1.353 410 G CA -0.424 44.685 45.100 0.015 0.000 0.872 410 G HN 0.549 nan 8.290 nan 0.000 0.557 411 V N -2.730 117.193 119.914 0.015 0.000 3.102 411 V HA 0.992 5.112 4.120 0.000 0.000 0.312 411 V C 0.480 176.583 176.094 0.016 0.000 1.135 411 V CA 0.132 62.441 62.300 0.015 0.000 1.022 411 V CB 1.444 33.275 31.823 0.013 0.000 1.056 411 V HN 2.464 nan 8.190 nan 0.000 0.436 412 V N -1.037 118.887 119.914 0.016 0.000 3.181 412 V HA 0.985 5.105 4.120 0.000 0.000 0.308 412 V C 0.406 176.510 176.094 0.015 0.000 1.214 412 V CA -0.755 61.555 62.300 0.017 0.000 1.053 412 V CB 1.255 33.089 31.823 0.018 0.000 1.069 412 V HN 2.088 nan 8.190 nan 0.000 0.441 413 A N 1.227 124.058 122.820 0.018 0.000 2.537 413 A HA 0.607 4.927 4.320 0.000 0.000 0.260 413 A C 0.948 178.537 177.584 0.008 0.000 1.082 413 A CA 0.709 52.754 52.037 0.013 0.000 0.765 413 A CB -0.777 18.235 19.000 0.020 0.000 1.019 413 A HN 1.902 nan 8.150 nan 0.000 0.507 414 G N 1.439 110.239 108.800 0.000 0.000 2.485 414 G HA2 0.485 4.445 3.960 0.000 0.000 0.260 414 G HA3 0.485 4.445 3.960 0.000 0.000 0.260 414 G C 1.235 176.132 174.900 -0.006 0.000 1.459 414 G CA -0.017 45.082 45.100 -0.002 0.000 1.060 414 G HN 2.201 nan 8.290 nan 0.000 0.546 415 G N -2.109 106.687 108.800 -0.007 0.000 2.187 415 G HA2 0.193 4.153 3.960 0.000 0.000 0.261 415 G HA3 0.193 4.153 3.960 0.000 0.000 0.261 415 G C 1.555 176.461 174.900 0.011 0.000 1.000 415 G CA 1.271 46.368 45.100 -0.004 0.000 0.718 415 G HN 2.480 nan 8.290 nan 0.000 0.519 416 G N -2.364 106.442 108.800 0.010 0.000 2.162 416 G HA2 -0.105 3.855 3.960 0.000 0.000 0.260 416 G HA3 -0.105 3.855 3.960 0.000 0.000 0.260 416 G C 1.863 176.773 174.900 0.018 0.000 0.976 416 G CA 1.923 47.031 45.100 0.014 0.000 0.655 416 G HN 2.228 nan 8.290 nan 0.000 0.533 417 V N -1.853 118.071 119.914 0.017 0.000 2.719 417 V HA 0.432 4.552 4.120 0.000 0.000 0.252 417 V C 2.739 178.849 176.094 0.028 0.000 1.065 417 V CA 1.910 64.224 62.300 0.022 0.000 1.086 417 V CB -0.532 31.299 31.823 0.014 0.000 0.700 417 V HN 1.388 nan 8.190 nan 0.000 0.467 418 A N 0.762 123.596 122.820 0.023 0.000 1.883 418 A HA -0.081 4.239 4.320 0.000 0.000 0.217 418 A C 2.249 179.848 177.584 0.025 0.000 1.186 418 A CA 2.272 54.324 52.037 0.026 0.000 0.624 418 A CB -0.724 18.288 19.000 0.021 0.000 0.822 418 A HN 0.589 nan 8.150 nan 0.000 0.444 419 L N -0.983 120.253 121.223 0.022 0.000 2.046 419 L HA -0.138 4.202 4.340 0.000 0.000 0.208 419 L C 2.540 179.423 176.870 0.022 0.000 1.077 419 L CA 1.527 56.379 54.840 0.020 0.000 0.747 419 L CB -0.310 41.759 42.059 0.018 0.000 0.896 419 L HN 0.532 nan 8.230 nan 0.000 0.432 420 I N -0.444 120.141 120.570 0.025 0.000 2.394 420 I HA -0.294 3.876 4.170 0.000 0.000 0.251 420 I C 2.747 178.885 176.117 0.035 0.000 1.136 420 I CA 0.925 62.241 61.300 0.028 0.000 1.425 420 I CB 0.023 38.040 38.000 0.029 0.000 1.079 420 I HN 0.189 nan 8.210 nan 0.000 0.425 421 R N 0.443 120.968 120.500 0.041 0.000 2.066 421 R HA -0.113 4.227 4.340 0.000 0.000 0.232 421 R C 2.041 178.363 176.300 0.037 0.000 1.131 421 R CA 2.102 58.231 56.100 0.049 0.000 0.955 421 R CB -1.093 29.240 30.300 0.055 0.000 0.851 421 R HN 0.250 nan 8.270 nan 0.000 0.432 422 V N 0.898 120.830 119.914 0.030 0.000 2.332 422 V HA -0.225 3.895 4.120 0.000 0.000 0.248 422 V C 2.271 178.377 176.094 0.020 0.000 1.055 422 V CA 2.052 64.365 62.300 0.023 0.000 1.038 422 V CB -0.745 31.089 31.823 0.019 0.000 0.651 422 V HN 0.590 nan 8.190 nan 0.000 0.450 423 A N 0.138 122.970 122.820 0.020 0.000 1.930 423 A HA -0.177 4.143 4.320 0.000 0.000 0.217 423 A C 2.504 180.099 177.584 0.018 0.000 1.175 423 A CA 1.927 53.974 52.037 0.017 0.000 0.627 423 A CB -0.735 18.274 19.000 0.016 0.000 0.815 423 A HN 0.713 nan 8.150 nan 0.000 0.443 424 S N 0.039 115.753 115.700 0.024 0.000 2.440 424 S HA -0.159 4.311 4.470 0.000 0.000 0.238 424 S C 1.597 176.210 174.600 0.021 0.000 1.010 424 S CA 1.529 59.743 58.200 0.025 0.000 0.972 424 S CB -0.351 62.869 63.200 0.034 0.000 0.774 424 S HN 0.635 nan 8.310 nan 0.000 0.501 425 K N 0.550 120.962 120.400 0.020 0.000 2.361 425 K HA 0.284 4.604 4.320 0.000 0.000 0.196 425 K C 0.957 177.564 176.600 0.012 0.000 1.039 425 K CA 0.347 56.644 56.287 0.016 0.000 1.001 425 K CB -0.104 32.406 32.500 0.017 0.000 0.795 425 K HN 0.419 nan 8.250 nan 0.000 0.495 426 L N 0.791 122.021 121.223 0.011 0.000 2.728 426 L HA 0.206 4.546 4.340 0.000 0.000 0.235 426 L C 1.764 178.638 176.870 0.007 0.000 1.197 426 L CA -0.319 54.526 54.840 0.008 0.000 0.992 426 L CB -0.109 41.954 42.059 0.008 0.000 1.263 426 L HN 0.058 nan 8.230 nan 0.000 0.484 427 A N -0.046 122.779 122.820 0.008 0.000 2.076 427 A HA -0.185 4.135 4.320 0.000 0.000 0.220 427 A C 1.581 179.168 177.584 0.005 0.000 1.160 427 A CA 1.611 53.652 52.037 0.007 0.000 0.653 427 A CB -0.176 18.828 19.000 0.008 0.000 0.801 427 A HN 0.395 nan 8.150 nan 0.000 0.455 428 D N -1.291 119.112 120.400 0.005 0.000 2.369 428 D HA 0.159 4.799 4.640 0.000 0.000 0.211 428 D C 0.189 176.490 176.300 0.003 0.000 1.077 428 D CA -0.304 53.698 54.000 0.004 0.000 0.842 428 D CB -0.018 40.784 40.800 0.003 0.000 0.947 428 D HN 0.342 nan 8.370 nan 0.000 0.509 429 L N 2.116 123.341 121.223 0.003 0.000 2.540 429 L HA 0.046 4.386 4.340 0.000 0.000 0.276 429 L C 0.134 177.005 176.870 0.002 0.000 1.212 429 L CA 0.666 55.508 54.840 0.003 0.000 0.893 429 L CB 0.116 42.177 42.059 0.003 0.000 1.138 429 L HN -0.211 nan 8.230 nan 0.000 0.491 430 R N 3.240 123.741 120.500 0.002 0.000 2.867 430 R HA 0.680 5.020 4.340 0.000 0.000 0.268 430 R C -0.135 176.166 176.300 0.001 0.000 1.014 430 R CA -0.301 55.800 56.100 0.001 0.000 0.946 430 R CB 1.489 31.790 30.300 0.001 0.000 1.208 430 R HN 0.800 nan 8.270 nan 0.000 0.477 431 G N -0.286 108.514 108.800 0.001 0.000 3.008 431 G HA2 0.200 4.160 3.960 0.000 0.000 0.181 431 G HA3 0.200 4.160 3.960 0.000 0.000 0.181 431 G C 0.056 174.957 174.900 0.000 0.000 1.309 431 G CA -0.187 44.913 45.100 0.000 0.000 1.009 431 G HN 0.420 nan 8.290 nan 0.000 0.584 432 Q N -0.538 119.262 119.800 0.000 0.000 2.402 432 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 432 Q C -0.075 175.925 176.000 0.000 0.000 0.919 432 Q CA 0.570 56.373 55.803 0.000 0.000 0.923 432 Q CB 0.246 28.984 28.738 0.000 0.000 1.048 432 Q HN 0.622 nan 8.270 nan 0.000 0.515 433 N N -2.091 116.609 118.700 0.001 0.000 2.934 433 N HA 0.078 4.818 4.740 0.000 0.000 0.253 433 N C -0.107 175.403 175.510 0.001 0.000 1.466 433 N CA -0.607 52.444 53.050 0.001 0.000 0.858 433 N CB 0.490 38.977 38.487 0.001 0.000 1.459 433 N HN -0.361 nan 8.380 nan 0.000 0.532 434 E N -0.183 120.017 120.200 0.001 0.000 2.110 434 E HA -0.135 4.215 4.350 0.000 0.000 0.193 434 E C 0.293 176.893 176.600 0.001 0.000 0.988 434 E CA 1.150 57.551 56.400 0.001 0.000 0.804 434 E CB -0.268 29.433 29.700 0.001 0.000 0.745 434 E HN 0.570 nan 8.360 nan 0.000 0.458 435 D N 0.509 120.909 120.400 0.001 0.000 2.097 435 D HA -0.155 4.485 4.640 0.000 0.000 0.195 435 D C 1.971 178.272 176.300 0.002 0.000 0.989 435 D CA 0.904 54.906 54.000 0.002 0.000 0.827 435 D CB -0.181 40.620 40.800 0.002 0.000 0.966 435 D HN 0.276 nan 8.370 nan 0.000 0.456 436 Q N 0.094 119.895 119.800 0.002 0.000 2.170 436 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 436 Q C 1.832 177.833 176.000 0.002 0.000 0.976 436 Q CA 0.714 56.518 55.803 0.002 0.000 0.858 436 Q CB 0.066 28.805 28.738 0.001 0.000 0.907 436 Q HN 0.250 nan 8.270 nan 0.000 0.433 437 N N -0.192 118.509 118.700 0.002 0.000 2.142 437 N HA -0.120 4.620 4.740 0.000 0.000 0.186 437 N C 1.844 177.356 175.510 0.002 0.000 1.023 437 N CA 1.007 54.058 53.050 0.002 0.000 0.852 437 N CB -0.238 38.250 38.487 0.002 0.000 0.998 437 N HN 0.059 nan 8.380 nan 0.000 0.424 438 V N 1.112 121.028 119.914 0.002 0.000 2.343 438 V HA -0.167 3.953 4.120 0.000 0.000 0.247 438 V C 2.488 178.584 176.094 0.003 0.000 1.051 438 V CA 2.025 64.327 62.300 0.003 0.000 1.036 438 V CB -1.279 30.546 31.823 0.003 0.000 0.654 438 V HN 0.332 nan 8.190 nan 0.000 0.451 439 G N 0.025 108.827 108.800 0.003 0.000 2.446 439 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 439 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 439 G C 1.569 176.471 174.900 0.003 0.000 1.168 439 G CA 1.215 46.317 45.100 0.003 0.000 0.771 439 G HN 0.488 nan 8.290 nan 0.000 0.551 440 I N 0.351 120.922 120.570 0.003 0.000 2.163 440 I HA -0.166 4.004 4.170 0.000 0.000 0.243 440 I C 2.709 178.828 176.117 0.004 0.000 1.085 440 I CA 1.139 62.441 61.300 0.003 0.000 1.347 440 I CB -0.150 37.852 38.000 0.002 0.000 1.044 440 I HN 0.039 nan 8.210 nan 0.000 0.408 441 K N 0.497 120.899 120.400 0.004 0.000 2.148 441 K HA -0.062 4.258 4.320 0.000 0.000 0.204 441 K C 2.120 178.723 176.600 0.005 0.000 1.050 441 K CA 0.930 57.219 56.287 0.004 0.000 0.942 441 K CB -0.561 31.942 32.500 0.004 0.000 0.724 441 K HN 0.227 nan 8.250 nan 0.000 0.446 442 V N 1.589 121.506 119.914 0.004 0.000 2.343 442 V HA -0.239 3.881 4.120 0.000 0.000 0.247 442 V C 2.467 178.564 176.094 0.006 0.000 1.051 442 V CA 1.992 64.295 62.300 0.005 0.000 1.036 442 V CB -0.719 31.108 31.823 0.005 0.000 0.654 442 V HN 0.283 nan 8.190 nan 0.000 0.451 443 A N -0.236 122.588 122.820 0.005 0.000 1.873 443 A HA -0.126 4.194 4.320 0.000 0.000 0.215 443 A C 2.191 179.779 177.584 0.007 0.000 1.186 443 A CA 1.670 53.710 52.037 0.006 0.000 0.616 443 A CB -0.561 18.441 19.000 0.004 0.000 0.823 443 A HN 0.484 nan 8.150 nan 0.000 0.442 444 L N -1.137 120.090 121.223 0.006 0.000 2.079 444 L HA -0.197 4.143 4.340 0.000 0.000 0.210 444 L C 2.823 179.698 176.870 0.009 0.000 1.081 444 L CA 1.770 56.615 54.840 0.008 0.000 0.752 444 L CB -0.520 41.543 42.059 0.008 0.000 0.896 444 L HN 0.448 nan 8.230 nan 0.000 0.433 445 R N 0.240 120.744 120.500 0.007 0.000 2.075 445 R HA -0.148 4.192 4.340 0.000 0.000 0.232 445 R C 2.400 178.705 176.300 0.007 0.000 1.126 445 R CA 1.358 57.462 56.100 0.007 0.000 0.963 445 R CB -0.218 30.085 30.300 0.006 0.000 0.858 445 R HN 0.337 nan 8.270 nan 0.000 0.435 446 A N 0.810 123.635 122.820 0.008 0.000 1.940 446 A HA -0.175 4.145 4.320 0.000 0.000 0.219 446 A C 2.086 179.676 177.584 0.010 0.000 1.176 446 A CA 1.503 53.545 52.037 0.008 0.000 0.631 446 A CB -0.456 18.550 19.000 0.009 0.000 0.814 446 A HN 0.354 nan 8.150 nan 0.000 0.446 447 M N -0.545 119.061 119.600 0.010 0.000 2.623 447 M HA -0.144 4.336 4.480 0.000 0.000 0.258 447 M C 1.287 177.594 176.300 0.012 0.000 1.067 447 M CA 1.079 56.386 55.300 0.012 0.000 1.068 447 M CB -0.272 32.336 32.600 0.013 0.000 1.409 447 M HN 0.490 nan 8.290 nan 0.000 0.504 448 E N -0.270 119.936 120.200 0.010 0.000 2.452 448 E HA 0.075 4.425 4.350 0.000 0.000 0.197 448 E C 2.041 178.644 176.600 0.006 0.000 1.022 448 E CA 0.313 56.719 56.400 0.009 0.000 0.890 448 E CB 0.157 29.861 29.700 0.007 0.000 0.918 448 E HN 0.480 nan 8.360 nan 0.000 0.496 449 A N 2.457 125.281 122.820 0.006 0.000 1.873 449 A HA -0.160 4.161 4.320 0.000 0.000 0.218 449 A C -0.328 177.259 177.584 0.005 0.000 1.193 449 A CA 1.463 53.503 52.037 0.005 0.000 0.629 449 A CB -1.491 17.514 19.000 0.007 0.000 0.826 449 A HN 0.122 nan 8.150 nan 0.000 0.447 450 P HA -0.173 nan 4.420 nan 0.000 0.214 450 P C 1.847 179.152 177.300 0.008 0.000 1.163 450 P CA 0.943 64.048 63.100 0.009 0.000 0.889 450 P CB -0.131 31.576 31.700 0.011 0.000 0.790 451 L N -0.742 120.486 121.223 0.008 0.000 1.994 451 L HA -0.214 4.126 4.340 0.000 0.000 0.208 451 L C 2.479 179.346 176.870 -0.005 0.000 1.071 451 L CA 1.902 56.747 54.840 0.008 0.000 0.745 451 L CB -0.425 41.639 42.059 0.007 0.000 0.892 451 L HN -0.107 nan 8.230 nan 0.000 0.431 452 R N -0.639 119.855 120.500 -0.011 0.000 2.103 452 R HA -0.281 4.059 4.340 0.000 0.000 0.242 452 R C 2.247 178.538 176.300 -0.015 0.000 1.142 452 R CA 2.039 58.126 56.100 -0.021 0.000 0.960 452 R CB -0.372 29.920 30.300 -0.014 0.000 0.858 452 R HN 0.378 nan 8.270 nan 0.000 0.439 453 Q N 0.968 120.765 119.800 -0.005 0.000 2.084 453 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 453 Q C 1.861 177.863 176.000 0.003 0.000 0.978 453 Q CA 1.566 57.368 55.803 -0.001 0.000 0.844 453 Q CB -0.166 28.573 28.738 0.002 0.000 0.898 453 Q HN 0.366 nan 8.270 nan 0.000 0.426 454 I N -0.680 119.895 120.570 0.009 0.000 2.163 454 I HA -0.283 3.887 4.170 0.000 0.000 0.243 454 I C 2.027 178.162 176.117 0.031 0.000 1.085 454 I CA 1.054 62.367 61.300 0.022 0.000 1.347 454 I CB -0.309 37.710 38.000 0.033 0.000 1.044 454 I HN 0.082 nan 8.210 nan 0.000 0.408 455 V N 0.579 120.502 119.914 0.014 0.000 2.343 455 V HA -0.266 3.854 4.120 0.000 0.000 0.247 455 V C 2.367 178.456 176.094 -0.009 0.000 1.051 455 V CA 1.540 63.834 62.300 -0.011 0.000 1.036 455 V CB -0.495 31.258 31.823 -0.117 0.000 0.654 455 V HN 0.354 nan 8.190 nan 0.000 0.451 456 L N 0.807 122.023 121.223 -0.012 0.000 2.046 456 L HA -0.147 4.193 4.340 0.000 0.000 0.208 456 L C 2.186 179.057 176.870 0.002 0.000 1.077 456 L CA 1.922 56.758 54.840 -0.007 0.000 0.747 456 L CB -0.843 41.211 42.059 -0.007 0.000 0.896 456 L HN 0.311 nan 8.230 nan 0.000 0.432 457 N N -1.093 117.611 118.700 0.007 0.000 2.289 457 N HA -0.162 4.578 4.740 0.000 0.000 0.184 457 N C 1.733 177.252 175.510 0.015 0.000 1.016 457 N CA 1.582 54.638 53.050 0.009 0.000 0.872 457 N CB -0.692 37.800 38.487 0.009 0.000 0.973 457 N HN 0.430 nan 8.380 nan 0.000 0.433 458 C N -0.517 118.799 119.300 0.026 0.000 2.500 458 C HA 0.220 4.680 4.460 0.000 0.000 0.273 458 C C 1.651 176.658 174.990 0.029 0.000 1.428 458 C CA 0.422 59.462 59.018 0.037 0.000 1.766 458 C CB -1.160 26.628 27.740 0.079 0.000 1.817 458 C HN 0.631 nan 8.230 nan 0.000 0.543 459 G N 0.866 109.676 108.800 0.018 0.000 2.137 459 G HA2 -0.153 3.807 3.960 0.000 0.000 0.237 459 G HA3 -0.153 3.807 3.960 0.000 0.000 0.237 459 G C -0.203 174.703 174.900 0.011 0.000 1.002 459 G CA 0.145 45.253 45.100 0.012 0.000 0.702 459 G HN 0.504 nan 8.290 nan 0.000 0.515 460 E N -0.036 120.166 120.200 0.004 0.000 2.405 460 E HA 0.464 4.814 4.350 0.000 0.000 0.249 460 E C 0.047 176.626 176.600 -0.035 0.000 1.028 460 E CA -0.730 55.662 56.400 -0.013 0.000 0.897 460 E CB 0.693 30.374 29.700 -0.033 0.000 1.262 460 E HN 0.458 nan 8.360 nan 0.000 0.442 461 E N 1.460 121.631 120.200 -0.048 0.000 2.046 461 E HA 0.162 4.512 4.350 0.000 0.000 0.279 461 E C -1.812 174.746 176.600 -0.070 0.000 0.989 461 E CA -1.682 54.692 56.400 -0.044 0.000 0.798 461 E CB 1.154 30.838 29.700 -0.027 0.000 1.086 461 E HN 0.112 nan 8.360 nan 0.000 0.399 462 P HA -0.229 nan 4.420 nan 0.000 0.216 462 P C 1.188 178.457 177.300 -0.053 0.000 1.157 462 P CA 1.251 64.311 63.100 -0.067 0.000 0.880 462 P CB 0.302 31.977 31.700 -0.040 0.000 0.791 463 S N -0.776 114.904 115.700 -0.033 0.000 2.374 463 S HA -0.145 4.325 4.470 0.000 0.000 0.227 463 S C 1.963 176.550 174.600 -0.020 0.000 1.037 463 S CA 1.634 59.822 58.200 -0.021 0.000 1.024 463 S CB -1.302 61.889 63.200 -0.014 0.000 0.861 463 S HN -0.031 nan 8.310 nan 0.000 0.456 464 V N 1.182 121.080 119.914 -0.027 0.000 2.283 464 V HA -0.105 4.015 4.120 0.000 0.000 0.243 464 V C 2.327 178.414 176.094 -0.011 0.000 1.039 464 V CA 1.377 63.668 62.300 -0.016 0.000 1.016 464 V CB -0.884 30.932 31.823 -0.012 0.000 0.650 464 V HN 0.343 nan 8.190 nan 0.000 0.449 465 V N 0.587 120.461 119.914 -0.067 0.000 2.343 465 V HA -0.255 3.865 4.120 0.000 0.000 0.247 465 V C 2.766 178.853 176.094 -0.011 0.000 1.051 465 V CA 2.045 64.290 62.300 -0.093 0.000 1.036 465 V CB -1.236 30.313 31.823 -0.456 0.000 0.654 465 V HN 0.546 nan 8.190 nan 0.000 0.451 466 A N 0.423 123.224 122.820 -0.032 0.000 1.902 466 A HA -0.296 4.024 4.320 0.000 0.000 0.217 466 A C 2.082 179.684 177.584 0.030 0.000 1.181 466 A CA 2.355 54.392 52.037 0.001 0.000 0.623 466 A CB -0.877 18.118 19.000 -0.008 0.000 0.818 466 A HN 0.598 nan 8.150 nan 0.000 0.443 467 N N -0.651 118.061 118.700 0.020 0.000 2.104 467 N HA -0.121 4.619 4.740 0.000 0.000 0.190 467 N C 1.673 177.208 175.510 0.041 0.000 1.024 467 N CA 2.293 55.357 53.050 0.023 0.000 0.853 467 N CB -0.343 38.149 38.487 0.008 0.000 1.008 467 N HN 0.422 nan 8.380 nan 0.000 0.424 468 T N -0.703 113.882 114.554 0.053 0.000 2.770 468 T HA -0.024 4.326 4.350 0.000 0.000 0.263 468 T C 1.960 176.767 174.700 0.179 0.000 1.039 468 T CA 1.036 63.169 62.100 0.055 0.000 1.142 468 T CB -0.355 68.472 68.868 -0.068 0.000 0.868 468 T HN -0.001 nan 8.240 nan 0.000 0.435 469 V N 1.679 121.716 119.914 0.205 0.000 2.343 469 V HA -0.173 3.947 4.120 0.000 0.000 0.247 469 V C 2.447 178.658 176.094 0.195 0.000 1.051 469 V CA 1.559 63.983 62.300 0.207 0.000 1.036 469 V CB -0.482 31.414 31.823 0.121 0.000 0.654 469 V HN 0.463 nan 8.190 nan 0.000 0.451 470 K N 0.131 120.604 120.400 0.122 0.000 2.148 470 K HA -0.082 4.238 4.320 0.000 0.000 0.204 470 K C 2.229 178.882 176.600 0.089 0.000 1.050 470 K CA 1.246 57.588 56.287 0.091 0.000 0.942 470 K CB -0.540 31.993 32.500 0.055 0.000 0.724 470 K HN 0.569 nan 8.250 nan 0.000 0.446 471 G N 1.209 110.063 108.800 0.090 0.000 2.432 471 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 471 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 471 G C 0.856 175.777 174.900 0.036 0.000 1.135 471 G CA 0.880 46.010 45.100 0.050 0.000 0.767 471 G HN 0.389 nan 8.290 nan 0.000 0.550 472 G N -0.210 108.655 108.800 0.108 0.000 2.531 472 G HA2 0.493 4.453 3.960 0.000 0.000 0.253 472 G HA3 0.493 4.453 3.960 0.000 0.000 0.253 472 G C -0.564 174.387 174.900 0.085 0.000 1.439 472 G CA 0.338 45.444 45.100 0.010 0.000 1.056 472 G HN 0.421 nan 8.290 nan 0.000 0.555 473 D N -3.582 116.868 120.400 0.083 0.000 2.692 473 D HA 0.524 5.164 4.640 0.000 0.000 0.303 473 D C 0.621 176.990 176.300 0.115 0.000 1.278 473 D CA 0.448 54.501 54.000 0.088 0.000 0.852 473 D CB 0.599 41.419 40.800 0.034 0.000 1.375 473 D HN 1.715 nan 8.370 nan 0.000 0.453 474 G N 0.470 109.321 108.800 0.084 0.000 2.550 474 G HA2 -0.294 3.666 3.960 0.000 0.000 0.277 474 G HA3 -0.294 3.666 3.960 0.000 0.000 0.277 474 G C -0.067 174.895 174.900 0.104 0.000 1.190 474 G CA 0.377 45.526 45.100 0.081 0.000 0.971 474 G HN 0.733 nan 8.290 nan 0.000 0.559 475 N N 0.064 118.828 118.700 0.107 0.000 2.376 475 N HA 0.364 5.105 4.740 0.000 0.000 0.249 475 N C -0.235 175.357 175.510 0.136 0.000 1.140 475 N CA -0.073 53.035 53.050 0.097 0.000 0.870 475 N CB 0.343 38.868 38.487 0.064 0.000 1.124 475 N HN 0.546 nan 8.380 nan 0.000 0.505 476 Y N 0.958 121.292 120.300 0.057 0.000 2.436 476 Y HA 0.534 5.084 4.550 0.000 0.000 0.336 476 Y C 0.695 176.665 175.900 0.117 0.000 1.049 476 Y CA -0.248 57.902 58.100 0.083 0.000 1.294 476 Y CB 0.051 38.557 38.460 0.077 0.000 1.179 476 Y HN 0.106 nan 8.280 nan 0.000 0.520 477 G N 4.161 112.729 108.800 -0.387 0.000 2.911 477 G HA2 0.257 4.218 3.960 0.000 0.000 0.299 477 G HA3 0.257 4.218 3.960 0.000 0.000 0.299 477 G C -2.402 172.336 174.900 -0.270 0.000 1.283 477 G CA -0.906 44.031 45.100 -0.272 0.000 0.805 477 G HN 0.525 nan 8.290 nan 0.000 0.548 478 Y N 1.617 121.717 120.300 -0.332 0.000 2.356 478 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 478 Y C 0.006 175.711 175.900 -0.326 0.000 0.958 478 Y CA -1.322 56.467 58.100 -0.518 0.000 1.196 478 Y CB 1.281 39.417 38.460 -0.539 0.000 1.137 478 Y HN 0.411 nan 8.280 nan 0.000 0.485 479 N N 4.996 123.274 118.700 -0.703 0.000 2.402 479 N HA 0.092 4.832 4.740 0.000 0.000 0.259 479 N C 0.672 175.722 175.510 -0.765 0.000 1.167 479 N CA 0.700 53.433 53.050 -0.529 0.000 0.949 479 N CB 1.275 39.540 38.487 -0.370 0.000 1.212 479 N HN 0.939 nan 8.380 nan 0.000 0.493 480 A N 3.982 126.516 122.820 -0.476 0.000 2.019 480 A HA -0.085 4.235 4.320 0.000 0.000 0.219 480 A C 2.072 179.519 177.584 -0.228 0.000 1.164 480 A CA 1.708 53.562 52.037 -0.303 0.000 0.644 480 A CB -0.447 18.532 19.000 -0.035 0.000 0.805 480 A HN 0.722 nan 8.150 nan 0.000 0.449 481 A N -0.206 122.494 122.820 -0.201 0.000 1.832 481 A HA -0.089 4.232 4.320 0.000 0.000 0.214 481 A C 2.432 179.927 177.584 -0.148 0.000 1.200 481 A CA 2.475 54.431 52.037 -0.135 0.000 0.610 481 A CB -1.361 17.576 19.000 -0.106 0.000 0.842 481 A HN 0.808 nan 8.150 nan 0.000 0.444 482 T N -2.885 111.556 114.554 -0.189 0.000 3.088 482 T HA 0.123 4.473 4.350 0.000 0.000 0.259 482 T C 0.323 174.898 174.700 -0.207 0.000 1.122 482 T CA 0.881 62.884 62.100 -0.162 0.000 1.095 482 T CB -0.464 68.319 68.868 -0.141 0.000 0.930 482 T HN 0.591 nan 8.240 nan 0.000 0.508 483 E N 1.224 121.200 120.200 -0.374 0.000 2.320 483 E HA -0.130 4.220 4.350 0.000 0.000 0.234 483 E C -0.850 175.539 176.600 -0.350 0.000 1.183 483 E CA 0.406 56.534 56.400 -0.453 0.000 0.713 483 E CB -0.912 28.732 29.700 -0.093 0.000 1.226 483 E HN 0.660 nan 8.360 nan 0.000 0.382 484 E N -0.343 119.564 120.200 -0.488 0.000 2.356 484 E HA 0.340 4.690 4.350 0.000 0.000 0.275 484 E C -0.650 175.768 176.600 -0.303 0.000 0.904 484 E CA -0.710 55.563 56.400 -0.213 0.000 0.757 484 E CB 1.025 30.674 29.700 -0.086 0.000 1.232 484 E HN 0.036 nan 8.360 nan 0.000 0.442 485 Y N 0.174 120.463 120.300 -0.018 0.000 2.334 485 Y HA 0.644 5.195 4.550 0.000 0.000 0.325 485 Y C 1.319 177.212 175.900 -0.010 0.000 1.308 485 Y CA 0.611 58.677 58.100 -0.057 0.000 1.389 485 Y CB 1.338 39.812 38.460 0.023 0.000 1.328 485 Y HN 0.715 nan 8.280 nan 0.000 0.532 486 G N 0.204 109.080 108.800 0.127 0.000 2.352 486 G HA2 -0.057 3.903 3.960 0.000 0.000 0.283 486 G HA3 -0.057 3.903 3.960 0.000 0.000 0.283 486 G C -1.804 173.185 174.900 0.148 0.000 1.308 486 G CA -1.190 44.031 45.100 0.202 0.000 0.892 486 G HN 0.577 nan 8.290 nan 0.000 0.504 487 N N 1.069 119.850 118.700 0.135 0.000 2.411 487 N HA 0.154 4.894 4.740 0.000 0.000 0.259 487 N C 1.765 177.297 175.510 0.036 0.000 1.103 487 N CA -0.514 52.599 53.050 0.104 0.000 0.954 487 N CB 0.816 39.357 38.487 0.092 0.000 1.085 487 N HN 0.393 nan 8.380 nan 0.000 0.485 488 M N 3.541 123.151 119.600 0.017 0.000 2.108 488 M HA -0.166 4.314 4.480 0.000 0.000 0.261 488 M C 1.642 177.940 176.300 -0.003 0.000 1.066 488 M CA 1.155 56.448 55.300 -0.012 0.000 1.107 488 M CB -0.586 32.005 32.600 -0.014 0.000 1.356 488 M HN 0.562 nan 8.290 nan 0.000 0.406 489 I N 0.198 120.776 120.570 0.013 0.000 2.202 489 I HA -0.244 3.926 4.170 0.000 0.000 0.242 489 I C 1.940 178.063 176.117 0.009 0.000 1.091 489 I CA 1.319 62.626 61.300 0.012 0.000 1.368 489 I CB -1.520 36.492 38.000 0.019 0.000 1.058 489 I HN 0.251 nan 8.210 nan 0.000 0.410 490 D N 0.809 121.219 120.400 0.016 0.000 2.144 490 D HA -0.154 4.486 4.640 0.000 0.000 0.199 490 D C 2.210 178.511 176.300 0.003 0.000 0.984 490 D CA 1.188 55.197 54.000 0.013 0.000 0.834 490 D CB -0.117 40.697 40.800 0.023 0.000 0.955 490 D HN 0.334 nan 8.370 nan 0.000 0.465 491 M N -0.412 119.186 119.600 -0.004 0.000 2.686 491 M HA 0.071 4.551 4.480 0.000 0.000 0.246 491 M C 0.965 177.251 176.300 -0.024 0.000 1.096 491 M CA 0.580 55.868 55.300 -0.020 0.000 1.076 491 M CB 0.218 32.795 32.600 -0.039 0.000 1.504 491 M HN 0.036 nan 8.290 nan 0.000 0.524 492 G N 2.266 111.057 108.800 -0.015 0.000 2.221 492 G HA2 -0.246 3.714 3.960 0.000 0.000 0.265 492 G HA3 -0.246 3.714 3.960 0.000 0.000 0.265 492 G C -0.097 174.791 174.900 -0.020 0.000 1.041 492 G CA -0.161 44.931 45.100 -0.014 0.000 0.807 492 G HN 0.536 nan 8.290 nan 0.000 0.502 493 I N 0.581 121.137 120.570 -0.024 0.000 2.428 493 I HA 0.533 4.703 4.170 0.000 0.000 0.279 493 I C 0.080 176.187 176.117 -0.017 0.000 1.040 493 I CA -0.906 60.377 61.300 -0.028 0.000 1.171 493 I CB 0.755 38.725 38.000 -0.049 0.000 1.312 493 I HN 0.224 nan 8.210 nan 0.000 0.470 494 L N 3.450 124.667 121.223 -0.009 0.000 2.479 494 L HA 0.776 5.116 4.340 0.000 0.000 0.255 494 L C -1.405 175.467 176.870 0.003 0.000 1.026 494 L CA -0.709 54.131 54.840 -0.001 0.000 0.842 494 L CB 1.628 43.689 42.059 0.003 0.000 1.444 494 L HN 0.062 nan 8.230 nan 0.000 0.409 495 D N -0.253 120.152 120.400 0.008 0.000 2.575 495 D HA 0.498 5.138 4.640 0.000 0.000 0.236 495 D C -2.784 173.525 176.300 0.015 0.000 1.075 495 D CA -1.298 52.708 54.000 0.011 0.000 0.860 495 D CB 2.449 43.256 40.800 0.012 0.000 1.475 495 D HN 0.371 nan 8.370 nan 0.000 0.474 496 P HA 0.059 nan 4.420 nan 0.000 0.267 496 P C 0.854 178.167 177.300 0.021 0.000 1.205 496 P CA 0.154 63.266 63.100 0.021 0.000 0.765 496 P CB 0.568 32.283 31.700 0.026 0.000 0.828 497 T N 2.602 117.168 114.554 0.019 0.000 2.760 497 T HA -0.241 4.109 4.350 0.000 0.000 0.269 497 T C 1.606 176.319 174.700 0.021 0.000 1.047 497 T CA 1.411 63.522 62.100 0.018 0.000 1.139 497 T CB -0.278 68.600 68.868 0.016 0.000 0.855 497 T HN 0.501 nan 8.240 nan 0.000 0.471 498 K N 0.492 120.906 120.400 0.024 0.000 2.057 498 K HA -0.060 4.260 4.320 0.000 0.000 0.207 498 K C 2.377 178.998 176.600 0.037 0.000 1.049 498 K CA 1.075 57.379 56.287 0.029 0.000 0.931 498 K CB -0.404 32.116 32.500 0.032 0.000 0.714 498 K HN 0.235 nan 8.250 nan 0.000 0.440 499 V N 0.798 120.732 119.914 0.034 0.000 2.358 499 V HA -0.209 3.911 4.120 0.000 0.000 0.246 499 V C 1.753 177.870 176.094 0.039 0.000 1.047 499 V CA 2.516 64.838 62.300 0.037 0.000 1.035 499 V CB -0.409 31.430 31.823 0.026 0.000 0.658 499 V HN 0.452 nan 8.190 nan 0.000 0.452 500 T N 0.246 114.818 114.554 0.030 0.000 2.746 500 T HA -0.187 4.163 4.350 0.000 0.000 0.267 500 T C 1.943 176.660 174.700 0.028 0.000 1.039 500 T CA 1.950 64.067 62.100 0.027 0.000 1.142 500 T CB -0.340 68.540 68.868 0.021 0.000 0.866 500 T HN 0.553 nan 8.240 nan 0.000 0.444 501 R N 0.849 121.363 120.500 0.023 0.000 2.073 501 R HA -0.086 4.254 4.340 0.000 0.000 0.234 501 R C 2.554 178.860 176.300 0.011 0.000 1.134 501 R CA 1.795 57.901 56.100 0.010 0.000 0.952 501 R CB -0.350 29.952 30.300 0.004 0.000 0.850 501 R HN 0.221 nan 8.270 nan 0.000 0.433 502 S N 0.379 116.108 115.700 0.048 0.000 2.368 502 S HA -0.095 4.375 4.470 0.000 0.000 0.224 502 S C 1.966 176.680 174.600 0.191 0.000 1.029 502 S CA 1.040 59.309 58.200 0.115 0.000 0.988 502 S CB -0.178 63.147 63.200 0.208 0.000 0.838 502 S HN 0.574 nan 8.310 nan 0.000 0.462 503 A N 1.434 124.332 122.820 0.130 0.000 1.883 503 A HA -0.080 4.240 4.320 0.000 0.000 0.217 503 A C 2.132 179.771 177.584 0.093 0.000 1.186 503 A CA 1.488 53.594 52.037 0.115 0.000 0.624 503 A CB -0.748 18.290 19.000 0.063 0.000 0.822 503 A HN 0.420 nan 8.150 nan 0.000 0.444 504 L N -0.212 121.041 121.223 0.050 0.000 2.027 504 L HA -0.172 4.168 4.340 0.000 0.000 0.206 504 L C 2.498 179.370 176.870 0.003 0.000 1.074 504 L CA 2.362 57.216 54.840 0.024 0.000 0.745 504 L CB -0.839 41.226 42.059 0.009 0.000 0.898 504 L HN 0.511 nan 8.230 nan 0.000 0.433 505 Q N -1.835 117.938 119.800 -0.045 0.000 2.124 505 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 505 Q C 2.125 178.033 176.000 -0.155 0.000 0.977 505 Q CA 1.931 57.654 55.803 -0.134 0.000 0.850 505 Q CB -0.286 28.310 28.738 -0.237 0.000 0.901 505 Q HN 0.517 nan 8.270 nan 0.000 0.429 506 Y N 0.036 120.335 120.300 -0.002 0.000 2.314 506 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 506 Y C 2.285 178.184 175.900 -0.002 0.000 1.129 506 Y CA 0.866 58.964 58.100 -0.003 0.000 1.201 506 Y CB -0.450 38.006 38.460 -0.006 0.000 0.999 506 Y HN 0.126 nan 8.280 nan 0.000 0.541 507 A N -0.055 122.850 122.820 0.143 0.000 1.855 507 A HA -0.082 4.238 4.320 0.000 0.000 0.215 507 A C 2.460 180.075 177.584 0.052 0.000 1.191 507 A CA 1.724 53.810 52.037 0.083 0.000 0.613 507 A CB -1.287 17.748 19.000 0.057 0.000 0.829 507 A HN 0.353 nan 8.150 nan 0.000 0.442 508 A N -0.706 122.132 122.820 0.030 0.000 1.978 508 A HA -0.131 4.189 4.320 0.000 0.000 0.220 508 A C 2.441 180.032 177.584 0.012 0.000 1.170 508 A CA 2.288 54.331 52.037 0.012 0.000 0.636 508 A CB -0.884 18.112 19.000 -0.007 0.000 0.810 508 A HN 0.574 nan 8.150 nan 0.000 0.448 509 S N -0.964 114.747 115.700 0.018 0.000 2.335 509 S HA -0.135 4.335 4.470 0.000 0.000 0.216 509 S C 1.977 176.601 174.600 0.041 0.000 1.032 509 S CA 1.658 59.872 58.200 0.024 0.000 1.000 509 S CB -0.642 62.581 63.200 0.038 0.000 0.928 509 S HN 0.592 nan 8.310 nan 0.000 0.434 510 V N 1.893 121.844 119.914 0.062 0.000 2.490 510 V HA -0.022 4.098 4.120 0.000 0.000 0.250 510 V C 2.541 178.655 176.094 0.034 0.000 1.061 510 V CA 2.047 64.376 62.300 0.049 0.000 1.064 510 V CB -1.074 30.780 31.823 0.052 0.000 0.670 510 V HN 0.594 nan 8.190 nan 0.000 0.461 511 A N 0.075 122.914 122.820 0.031 0.000 1.902 511 A HA -0.023 4.297 4.320 0.000 0.000 0.217 511 A C 2.384 179.980 177.584 0.019 0.000 1.181 511 A CA 1.825 53.876 52.037 0.023 0.000 0.623 511 A CB -1.423 17.589 19.000 0.021 0.000 0.818 511 A HN 0.647 nan 8.150 nan 0.000 0.443 512 G N -0.278 108.532 108.800 0.017 0.000 2.422 512 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 512 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 512 G C 1.549 176.458 174.900 0.016 0.000 1.146 512 G CA 1.012 46.121 45.100 0.013 0.000 0.769 512 G HN 0.427 nan 8.290 nan 0.000 0.547 513 L N -0.335 120.899 121.223 0.019 0.000 2.056 513 L HA -0.016 4.324 4.340 0.000 0.000 0.207 513 L C 3.110 179.992 176.870 0.021 0.000 1.078 513 L CA 0.957 55.809 54.840 0.020 0.000 0.749 513 L CB -0.328 41.745 42.059 0.024 0.000 0.901 513 L HN 0.234 nan 8.230 nan 0.000 0.433 514 M N -0.494 119.118 119.600 0.021 0.000 2.132 514 M HA -0.206 4.274 4.480 0.000 0.000 0.263 514 M C 2.285 178.597 176.300 0.019 0.000 1.065 514 M CA 1.793 57.105 55.300 0.021 0.000 1.122 514 M CB -0.327 32.286 32.600 0.021 0.000 1.365 514 M HN 0.196 nan 8.290 nan 0.000 0.411 515 I N 0.030 120.611 120.570 0.017 0.000 2.567 515 I HA -0.209 3.961 4.170 0.000 0.000 0.257 515 I C 1.564 177.691 176.117 0.017 0.000 1.184 515 I CA 1.358 62.667 61.300 0.016 0.000 1.451 515 I CB -0.600 37.408 38.000 0.013 0.000 1.089 515 I HN 0.396 nan 8.210 nan 0.000 0.441 516 T N -3.090 111.475 114.554 0.018 0.000 3.243 516 T HA 0.194 4.544 4.350 0.000 0.000 0.264 516 T C 0.379 175.093 174.700 0.025 0.000 1.000 516 T CA -0.360 61.752 62.100 0.020 0.000 0.901 516 T CB -0.307 68.571 68.868 0.018 0.000 1.083 516 T HN -0.080 nan 8.240 nan 0.000 0.559 517 T N 1.958 116.528 114.554 0.026 0.000 2.795 517 T HA 0.390 4.740 4.350 0.000 0.000 0.282 517 T C 0.461 175.183 174.700 0.037 0.000 0.980 517 T CA -0.599 61.518 62.100 0.029 0.000 1.012 517 T CB 1.805 70.688 68.868 0.024 0.000 0.936 517 T HN 0.088 nan 8.240 nan 0.000 0.457 518 E N 0.437 120.669 120.200 0.053 0.000 2.514 518 E HA 0.187 4.537 4.350 0.000 0.000 0.215 518 E C -0.053 176.616 176.600 0.114 0.000 0.946 518 E CA 0.082 56.538 56.400 0.093 0.000 1.038 518 E CB 0.835 30.605 29.700 0.117 0.000 1.069 518 E HN 0.576 nan 8.360 nan 0.000 0.503 519 C N 0.659 119.971 119.300 0.021 0.000 2.880 519 C HA 0.679 5.139 4.460 0.000 0.000 0.320 519 C C -1.386 173.528 174.990 -0.127 0.000 1.176 519 C CA -0.582 58.344 59.018 -0.153 0.000 1.390 519 C CB 0.475 28.132 27.740 -0.139 0.000 1.846 519 C HN 0.114 nan 8.230 nan 0.000 0.478 520 M N 5.108 124.607 119.600 -0.167 0.000 2.326 520 M HA 0.604 5.084 4.480 0.000 0.000 0.306 520 M C -1.130 175.219 176.300 0.081 0.000 1.054 520 M CA -0.576 54.741 55.300 0.028 0.000 0.922 520 M CB 2.144 34.873 32.600 0.214 0.000 1.632 520 M HN 0.396 nan 8.290 nan 0.000 0.436 521 V N 1.349 121.287 119.914 0.040 0.000 2.487 521 V HA 0.777 4.897 4.120 0.000 0.000 0.298 521 V C -0.353 175.697 176.094 -0.073 0.000 1.028 521 V CA -0.414 61.890 62.300 0.006 0.000 0.860 521 V CB 1.992 33.800 31.823 -0.026 0.000 0.991 521 V HN 0.947 nan 8.190 nan 0.000 0.427 522 T N 2.209 116.679 114.554 -0.140 0.000 2.821 522 T HA 0.417 4.767 4.350 0.000 0.000 0.306 522 T C -1.181 173.417 174.700 -0.171 0.000 1.313 522 T CA -0.564 61.392 62.100 -0.241 0.000 1.012 522 T CB 1.791 70.343 68.868 -0.526 0.000 1.298 522 T HN 0.696 nan 8.240 nan 0.000 0.502 523 D N 1.585 121.899 120.400 -0.144 0.000 2.400 523 D HA 0.332 4.972 4.640 0.000 0.000 0.238 523 D C -0.104 176.142 176.300 -0.089 0.000 1.157 523 D CA -0.168 53.778 54.000 -0.091 0.000 0.889 523 D CB 0.360 41.116 40.800 -0.074 0.000 1.199 523 D HN 0.194 nan 8.370 nan 0.000 0.436 524 L N 3.888 125.085 121.223 -0.043 0.000 2.416 524 L HA 0.153 4.493 4.340 0.000 0.000 0.272 524 L C -1.156 175.696 176.870 -0.029 0.000 1.161 524 L CA -1.342 53.486 54.840 -0.021 0.000 0.845 524 L CB 0.465 42.524 42.059 0.000 0.000 1.119 524 L HN 0.422 nan 8.230 nan 0.000 0.464 525 P HA -0.145 nan 4.420 nan 0.000 0.229 525 P C -0.049 177.242 177.300 -0.014 0.000 1.150 525 P CA 1.073 64.159 63.100 -0.023 0.000 0.765 525 P CB 0.139 31.835 31.700 -0.008 0.000 0.783 526 K N 0.000 120.395 120.400 -0.009 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 526 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543