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 1sx3_1_K DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.573 124.393 122.820 0.001 0.000 2.561 3 A HA 0.508 4.828 4.320 0.000 0.000 0.234 3 A C 0.175 177.762 177.584 0.005 0.000 1.055 3 A CA 0.465 52.507 52.037 0.008 0.000 0.756 3 A CB -0.067 18.941 19.000 0.012 0.000 0.986 3 A HN 0.607 nan 8.150 nan 0.000 0.505 4 K N 1.582 121.991 120.400 0.015 0.000 2.203 4 K HA 0.375 4.695 4.320 0.000 0.000 0.251 4 K C -1.109 175.521 176.600 0.050 0.000 0.944 4 K CA -0.742 55.554 56.287 0.015 0.000 0.829 4 K CB 1.679 34.186 32.500 0.011 0.000 1.125 4 K HN 0.736 nan 8.250 nan 0.000 0.430 5 D N 1.304 121.747 120.400 0.072 0.000 2.225 5 D HA 0.313 4.953 4.640 0.000 0.000 0.248 5 D C -1.088 175.372 176.300 0.267 0.000 1.096 5 D CA -0.496 53.615 54.000 0.186 0.000 0.863 5 D CB 1.172 42.134 40.800 0.270 0.000 1.156 5 D HN 0.046 nan 8.370 nan 0.000 0.450 6 V N 4.345 124.378 119.914 0.197 0.000 2.531 6 V HA 0.421 4.541 4.120 0.000 0.000 0.301 6 V C 0.117 176.175 176.094 -0.060 0.000 1.034 6 V CA -0.795 61.545 62.300 0.067 0.000 0.865 6 V CB 1.816 33.646 31.823 0.012 0.000 0.995 6 V HN 0.399 nan 8.190 nan 0.000 0.424 7 K N 3.524 123.769 120.400 -0.259 0.000 2.328 7 K HA 0.783 5.103 4.320 0.000 0.000 0.246 7 K C -1.631 174.695 176.600 -0.457 0.000 0.955 7 K CA -0.550 55.533 56.287 -0.340 0.000 0.817 7 K CB 2.551 34.655 32.500 -0.660 0.000 1.208 7 K HN 0.464 nan 8.250 nan 0.000 0.432 8 F N -0.229 119.669 119.950 -0.087 0.000 2.593 8 F HA 0.423 4.950 4.527 0.000 0.000 0.320 8 F C 1.114 176.882 175.800 -0.053 0.000 1.060 8 F CA -0.005 57.966 58.000 -0.047 0.000 0.940 8 F CB 1.863 40.845 39.000 -0.031 0.000 1.268 8 F HN 0.816 nan 8.300 nan 0.000 0.475 9 G N 1.953 110.854 108.800 0.169 0.000 2.614 9 G HA2 -0.402 3.558 3.960 0.000 0.000 0.303 9 G HA3 -0.402 3.558 3.960 0.000 0.000 0.303 9 G C 1.164 176.085 174.900 0.036 0.000 1.270 9 G CA 0.715 45.868 45.100 0.089 0.000 0.988 9 G HN 0.711 nan 8.290 nan 0.000 0.551 10 N N 0.654 119.367 118.700 0.023 0.000 2.091 10 N HA -0.158 4.582 4.740 0.000 0.000 0.193 10 N C 1.771 177.270 175.510 -0.019 0.000 1.021 10 N CA 2.055 55.106 53.050 0.002 0.000 0.862 10 N CB -0.364 38.124 38.487 0.001 0.000 1.018 10 N HN 0.540 nan 8.380 nan 0.000 0.429 11 D N 0.370 120.754 120.400 -0.028 0.000 2.123 11 D HA -0.096 4.544 4.640 0.000 0.000 0.196 11 D C 1.735 177.954 176.300 -0.136 0.000 0.992 11 D CA 1.077 55.031 54.000 -0.078 0.000 0.833 11 D CB -0.251 40.498 40.800 -0.084 0.000 0.954 11 D HN 0.323 nan 8.370 nan 0.000 0.455 12 A N 0.250 122.998 122.820 -0.120 0.000 1.930 12 A HA 0.137 4.457 4.320 0.000 0.000 0.215 12 A C 2.321 179.874 177.584 -0.052 0.000 1.176 12 A CA 1.619 53.574 52.037 -0.137 0.000 0.632 12 A CB -0.746 18.189 19.000 -0.108 0.000 0.819 12 A HN 0.285 nan 8.150 nan 0.000 0.445 13 G N 0.041 108.825 108.800 -0.027 0.000 2.402 13 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 13 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 13 G C 1.654 176.551 174.900 -0.006 0.000 1.162 13 G CA 1.701 46.797 45.100 -0.006 0.000 0.777 13 G HN 0.980 nan 8.290 nan 0.000 0.539 14 V N -0.469 119.435 119.914 -0.016 0.000 2.407 14 V HA -0.099 4.021 4.120 0.000 0.000 0.248 14 V C 2.476 178.569 176.094 -0.003 0.000 1.055 14 V CA 2.271 64.564 62.300 -0.010 0.000 1.049 14 V CB -0.426 31.389 31.823 -0.014 0.000 0.662 14 V HN 0.129 nan 8.190 nan 0.000 0.455 15 K N -0.009 120.385 120.400 -0.010 0.000 2.025 15 K HA 0.019 4.339 4.320 0.000 0.000 0.207 15 K C 2.262 178.894 176.600 0.054 0.000 1.049 15 K CA 2.015 58.320 56.287 0.031 0.000 0.933 15 K CB -0.630 31.901 32.500 0.053 0.000 0.714 15 K HN 0.524 nan 8.250 nan 0.000 0.438 16 M N 0.468 120.097 119.600 0.049 0.000 2.080 16 M HA -0.198 4.282 4.480 0.000 0.000 0.260 16 M C 2.244 178.562 176.300 0.030 0.000 1.068 16 M CA 1.286 56.614 55.300 0.046 0.000 1.109 16 M CB -0.374 32.249 32.600 0.038 0.000 1.342 16 M HN 0.027 nan 8.290 nan 0.000 0.405 17 L N 0.402 121.638 121.223 0.021 0.000 2.079 17 L HA -0.207 4.133 4.340 0.000 0.000 0.210 17 L C 2.446 179.327 176.870 0.017 0.000 1.081 17 L CA 1.897 56.747 54.840 0.017 0.000 0.752 17 L CB -0.603 41.463 42.059 0.012 0.000 0.896 17 L HN 0.168 nan 8.230 nan 0.000 0.433 18 R N -0.287 120.225 120.500 0.020 0.000 2.092 18 R HA -0.015 4.325 4.340 0.000 0.000 0.231 18 R C 2.168 178.480 176.300 0.021 0.000 1.119 18 R CA 1.596 57.707 56.100 0.019 0.000 0.970 18 R CB -1.259 29.053 30.300 0.021 0.000 0.864 18 R HN 0.395 nan 8.270 nan 0.000 0.440 19 G N 0.038 108.855 108.800 0.028 0.000 2.408 19 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 19 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 19 G C 1.436 176.346 174.900 0.017 0.000 1.150 19 G CA 0.894 46.008 45.100 0.024 0.000 0.776 19 G HN 0.333 nan 8.290 nan 0.000 0.542 20 V N 0.568 120.493 119.914 0.018 0.000 2.453 20 V HA -0.102 4.018 4.120 0.000 0.000 0.247 20 V C 2.250 178.351 176.094 0.011 0.000 1.048 20 V CA 2.314 64.622 62.300 0.014 0.000 1.049 20 V CB -0.493 31.339 31.823 0.015 0.000 0.672 20 V HN 0.221 nan 8.190 nan 0.000 0.457 21 N N 0.752 119.459 118.700 0.011 0.000 2.120 21 N HA -0.102 4.638 4.740 0.000 0.000 0.188 21 N C 1.835 177.350 175.510 0.007 0.000 1.024 21 N CA 1.845 54.901 53.050 0.009 0.000 0.852 21 N CB -0.675 37.817 38.487 0.009 0.000 1.003 21 N HN 0.493 nan 8.380 nan 0.000 0.424 22 V N 1.595 121.514 119.914 0.008 0.000 2.287 22 V HA -0.197 3.923 4.120 0.000 0.000 0.248 22 V C 2.406 178.502 176.094 0.003 0.000 1.053 22 V CA 1.231 63.534 62.300 0.005 0.000 1.027 22 V CB -0.600 31.226 31.823 0.006 0.000 0.646 22 V HN 0.214 nan 8.190 nan 0.000 0.447 23 L N 0.725 121.950 121.223 0.004 0.000 1.994 23 L HA -0.092 4.248 4.340 0.000 0.000 0.208 23 L C 2.435 179.306 176.870 0.002 0.000 1.071 23 L CA 2.456 57.296 54.840 0.001 0.000 0.745 23 L CB -0.774 41.286 42.059 0.001 0.000 0.892 23 L HN 0.200 nan 8.230 nan 0.000 0.431 24 A N -0.770 122.053 122.820 0.004 0.000 1.930 24 A HA -0.199 4.121 4.320 0.000 0.000 0.217 24 A C 1.951 179.537 177.584 0.004 0.000 1.175 24 A CA 1.810 53.850 52.037 0.005 0.000 0.627 24 A CB -0.855 18.149 19.000 0.008 0.000 0.815 24 A HN 0.563 nan 8.150 nan 0.000 0.443 25 D N 0.143 120.545 120.400 0.003 0.000 2.144 25 D HA -0.019 4.621 4.640 0.000 0.000 0.200 25 D C 2.205 178.506 176.300 0.001 0.000 0.978 25 D CA 1.441 55.442 54.000 0.002 0.000 0.833 25 D CB -0.401 40.400 40.800 0.002 0.000 0.961 25 D HN 0.420 nan 8.370 nan 0.000 0.470 26 A N 0.446 123.265 122.820 -0.000 0.000 1.877 26 A HA -0.123 4.197 4.320 0.000 0.000 0.216 26 A C 2.488 180.070 177.584 -0.002 0.000 1.186 26 A CA 1.199 53.234 52.037 -0.002 0.000 0.620 26 A CB -0.726 18.272 19.000 -0.003 0.000 0.822 26 A HN 0.147 nan 8.150 nan 0.000 0.443 27 V N 1.377 121.290 119.914 -0.002 0.000 2.379 27 V HA -0.230 3.890 4.120 0.000 0.000 0.245 27 V C 2.514 178.607 176.094 -0.001 0.000 1.044 27 V CA 2.198 64.497 62.300 -0.003 0.000 1.036 27 V CB -0.682 31.139 31.823 -0.003 0.000 0.664 27 V HN 0.841 nan 8.190 nan 0.000 0.453 28 K N 1.295 121.696 120.400 0.001 0.000 2.439 28 K HA -0.049 4.271 4.320 0.000 0.000 0.197 28 K C 1.790 178.391 176.600 0.002 0.000 1.041 28 K CA 1.509 57.798 56.287 0.003 0.000 0.970 28 K CB -0.373 32.130 32.500 0.004 0.000 0.773 28 K HN 0.492 nan 8.250 nan 0.000 0.479 29 V N -0.078 119.837 119.914 0.001 0.000 2.970 29 V HA -0.105 4.015 4.120 0.000 0.000 0.260 29 V C 2.070 178.164 176.094 -0.000 0.000 1.100 29 V CA 1.592 63.892 62.300 0.001 0.000 1.122 29 V CB -0.958 30.864 31.823 -0.000 0.000 0.721 29 V HN 0.485 nan 8.190 nan 0.000 0.483 30 T N -1.658 112.895 114.554 -0.001 0.000 3.148 30 T HA 0.229 4.579 4.350 0.000 0.000 0.253 30 T C 0.510 175.209 174.700 -0.001 0.000 1.134 30 T CA 0.016 62.114 62.100 -0.002 0.000 1.051 30 T CB -0.364 68.501 68.868 -0.005 0.000 0.959 30 T HN 0.401 nan 8.240 nan 0.000 0.525 31 L N 2.451 123.675 121.223 0.001 0.000 2.313 31 L HA 0.605 4.945 4.340 0.000 0.000 0.282 31 L C 0.654 177.527 176.870 0.004 0.000 1.092 31 L CA 1.283 56.124 54.840 0.003 0.000 0.831 31 L CB -0.432 41.631 42.059 0.006 0.000 1.159 31 L HN 0.624 nan 8.230 nan 0.000 0.442 32 G N 4.756 113.557 108.800 0.001 0.000 2.685 32 G HA2 -0.162 3.798 3.960 0.000 0.000 0.387 32 G HA3 -0.162 3.798 3.960 0.000 0.000 0.387 32 G C -2.021 172.876 174.900 -0.005 0.000 1.324 32 G CA -0.297 44.803 45.100 -0.000 0.000 0.878 32 G HN 0.547 nan 8.290 nan 0.000 0.527 33 P HA 0.025 nan 4.420 nan 0.000 0.220 33 P C 0.922 178.214 177.300 -0.014 0.000 1.148 33 P CA 1.234 64.323 63.100 -0.018 0.000 0.803 33 P CB 0.113 31.794 31.700 -0.033 0.000 0.782 34 K N 0.338 120.734 120.400 -0.006 0.000 2.570 34 K HA 0.246 4.566 4.320 0.000 0.000 0.210 34 K C 1.043 177.643 176.600 0.000 0.000 1.048 34 K CA -0.188 56.097 56.287 -0.002 0.000 1.167 34 K CB 0.205 32.708 32.500 0.004 0.000 0.892 34 K HN 0.057 nan 8.250 nan 0.000 0.480 35 G N 1.569 110.368 108.800 -0.001 0.000 2.474 35 G HA2 -0.004 3.956 3.960 0.000 0.000 0.233 35 G HA3 -0.004 3.956 3.960 0.000 0.000 0.233 35 G C 0.141 175.040 174.900 -0.002 0.000 1.278 35 G CA -0.266 44.833 45.100 -0.001 0.000 0.861 35 G HN 0.097 nan 8.290 nan 0.000 0.567 36 R N 0.729 121.228 120.500 -0.002 0.000 2.674 36 R HA 0.234 4.574 4.340 0.000 0.000 0.266 36 R C 0.131 176.429 176.300 -0.003 0.000 1.016 36 R CA -0.863 55.236 56.100 -0.002 0.000 1.062 36 R CB 0.782 31.081 30.300 -0.001 0.000 1.142 36 R HN 0.674 nan 8.270 nan 0.000 0.517 37 N N -0.719 117.979 118.700 -0.004 0.000 2.503 37 N HA 0.255 4.995 4.740 0.000 0.000 0.267 37 N C -0.825 174.682 175.510 -0.004 0.000 1.214 37 N CA -0.290 52.758 53.050 -0.004 0.000 0.959 37 N CB 0.986 39.470 38.487 -0.004 0.000 1.142 37 N HN 0.087 nan 8.380 nan 0.000 0.455 38 V N 1.771 121.682 119.914 -0.005 0.000 2.540 38 V HA 0.318 4.438 4.120 0.000 0.000 0.302 38 V C -0.329 175.762 176.094 -0.006 0.000 1.035 38 V CA -0.842 61.455 62.300 -0.005 0.000 0.873 38 V CB 1.808 33.628 31.823 -0.006 0.000 0.992 38 V HN 0.322 nan 8.190 nan 0.000 0.428 39 V N 6.294 126.205 119.914 -0.006 0.000 2.407 39 V HA 0.465 4.585 4.120 0.000 0.000 0.278 39 V C -0.195 175.894 176.094 -0.008 0.000 1.037 39 V CA -0.390 61.906 62.300 -0.006 0.000 0.900 39 V CB 1.312 33.131 31.823 -0.006 0.000 0.983 39 V HN 0.627 nan 8.190 nan 0.000 0.459 40 L N 3.836 125.055 121.223 -0.007 0.000 2.305 40 L HA 0.525 4.865 4.340 0.000 0.000 0.284 40 L C -0.138 176.727 176.870 -0.009 0.000 1.013 40 L CA -0.601 54.234 54.840 -0.008 0.000 0.819 40 L CB 1.618 43.673 42.059 -0.007 0.000 1.227 40 L HN 0.497 nan 8.230 nan 0.000 0.417 41 D N 3.348 123.739 120.400 -0.014 0.000 2.372 41 D HA 0.226 4.866 4.640 0.000 0.000 0.243 41 D C -0.503 175.786 176.300 -0.018 0.000 1.121 41 D CA 0.308 54.296 54.000 -0.020 0.000 0.898 41 D CB 1.008 41.790 40.800 -0.030 0.000 1.202 41 D HN 0.344 nan 8.370 nan 0.000 0.428 42 K N 0.336 120.724 120.400 -0.020 0.000 2.422 42 K HA 0.173 4.493 4.320 0.000 0.000 0.251 42 K C 0.765 177.336 176.600 -0.049 0.000 0.933 42 K CA -0.532 55.752 56.287 -0.006 0.000 0.798 42 K CB 1.793 34.309 32.500 0.025 0.000 1.238 42 K HN 0.389 nan 8.250 nan 0.000 0.428 43 S N 1.664 117.327 115.700 -0.062 0.000 2.474 43 S HA 0.022 4.492 4.470 0.000 0.000 0.235 43 S C 0.249 174.525 174.600 -0.541 0.000 0.997 43 S CA 0.586 58.622 58.200 -0.272 0.000 0.949 43 S CB -0.116 62.944 63.200 -0.233 0.000 0.766 43 S HN 0.396 nan 8.310 nan 0.000 0.517 44 F N 0.654 120.601 119.950 -0.005 0.000 2.569 44 F HA 0.656 5.183 4.527 0.000 0.000 0.312 44 F C 0.955 176.752 175.800 -0.005 0.000 1.109 44 F CA -0.020 57.977 58.000 -0.004 0.000 0.919 44 F CB 1.731 40.729 39.000 -0.004 0.000 1.211 44 F HN 0.345 nan 8.300 nan 0.000 0.446 45 G N 1.280 110.174 108.800 0.157 0.000 2.593 45 G HA2 0.152 4.112 3.960 0.000 0.000 0.237 45 G HA3 0.152 4.112 3.960 0.000 0.000 0.237 45 G C -0.531 174.397 174.900 0.046 0.000 1.312 45 G CA -0.535 44.620 45.100 0.091 0.000 0.896 45 G HN 1.253 nan 8.290 nan 0.000 0.574 46 A N 1.544 124.385 122.820 0.035 0.000 2.388 46 A HA 0.713 5.033 4.320 0.000 0.000 0.257 46 A C -1.024 176.569 177.584 0.015 0.000 1.095 46 A CA -0.002 52.047 52.037 0.018 0.000 0.791 46 A CB -0.050 18.959 19.000 0.015 0.000 1.029 46 A HN 0.828 nan 8.150 nan 0.000 0.489 47 P HA 0.219 nan 4.420 nan 0.000 0.272 47 P C -0.210 177.092 177.300 0.004 0.000 1.240 47 P CA -0.064 63.037 63.100 0.002 0.000 0.791 47 P CB 0.278 31.975 31.700 -0.005 0.000 0.978 48 T N 1.537 116.093 114.554 0.002 0.000 2.856 48 T HA 0.463 4.814 4.350 0.000 0.000 0.292 48 T C 0.345 175.044 174.700 -0.002 0.000 0.980 48 T CA -0.075 62.026 62.100 0.002 0.000 1.091 48 T CB -0.086 68.783 68.868 0.001 0.000 0.936 48 T HN 0.183 nan 8.240 nan 0.000 0.503 49 I N 2.623 123.192 120.570 -0.002 0.000 2.406 49 I HA 0.511 4.681 4.170 0.000 0.000 0.290 49 I C 0.317 176.431 176.117 -0.005 0.000 0.999 49 I CA -0.510 60.788 61.300 -0.003 0.000 1.124 49 I CB 2.016 40.014 38.000 -0.003 0.000 1.289 49 I HN 0.522 nan 8.210 nan 0.000 0.441 50 T N 4.201 118.752 114.554 -0.006 0.000 2.883 50 T HA 0.426 4.776 4.350 0.000 0.000 0.301 50 T C -0.217 174.479 174.700 -0.007 0.000 1.158 50 T CA -0.611 61.484 62.100 -0.007 0.000 1.007 50 T CB 1.723 70.586 68.868 -0.008 0.000 1.186 50 T HN 0.660 nan 8.240 nan 0.000 0.499 51 K N 1.525 121.920 120.400 -0.008 0.000 2.478 51 K HA 0.214 4.534 4.320 0.000 0.000 0.205 51 K C -0.752 175.842 176.600 -0.010 0.000 1.033 51 K CA -0.250 56.032 56.287 -0.008 0.000 1.091 51 K CB 0.501 32.996 32.500 -0.008 0.000 0.844 51 K HN 0.513 nan 8.250 nan 0.000 0.507 52 D N -0.236 120.157 120.400 -0.012 0.000 2.373 52 D HA 0.151 4.791 4.640 0.000 0.000 0.227 52 D C 1.218 177.510 176.300 -0.014 0.000 1.091 52 D CA -0.345 53.647 54.000 -0.015 0.000 0.840 52 D CB 1.379 42.169 40.800 -0.017 0.000 1.060 52 D HN 0.127 nan 8.370 nan 0.000 0.502 53 G N 2.413 111.205 108.800 -0.013 0.000 2.469 53 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 53 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 53 G C 1.472 176.362 174.900 -0.016 0.000 1.136 53 G CA 0.857 45.950 45.100 -0.012 0.000 0.759 53 G HN 0.485 nan 8.290 nan 0.000 0.562 54 V N 0.937 120.839 119.914 -0.021 0.000 2.343 54 V HA -0.187 3.933 4.120 0.000 0.000 0.247 54 V C 3.111 179.192 176.094 -0.021 0.000 1.051 54 V CA 2.206 64.492 62.300 -0.024 0.000 1.036 54 V CB -0.496 31.308 31.823 -0.031 0.000 0.654 54 V HN 0.380 nan 8.190 nan 0.000 0.451 55 S N -0.123 115.565 115.700 -0.019 0.000 2.370 55 S HA -0.176 4.294 4.470 0.000 0.000 0.226 55 S C 2.003 176.595 174.600 -0.014 0.000 1.033 55 S CA 1.590 59.780 58.200 -0.016 0.000 1.011 55 S CB -0.239 62.952 63.200 -0.014 0.000 0.852 55 S HN 0.405 nan 8.310 nan 0.000 0.457 56 V N 2.006 121.912 119.914 -0.013 0.000 2.307 56 V HA -0.182 3.938 4.120 0.000 0.000 0.245 56 V C 2.673 178.760 176.094 -0.012 0.000 1.045 56 V CA 1.673 63.967 62.300 -0.011 0.000 1.024 56 V CB -1.280 30.538 31.823 -0.009 0.000 0.651 56 V HN 0.540 nan 8.190 nan 0.000 0.449 57 A N -0.197 122.614 122.820 -0.014 0.000 1.940 57 A HA -0.245 4.075 4.320 0.000 0.000 0.219 57 A C 2.372 179.946 177.584 -0.017 0.000 1.176 57 A CA 1.810 53.838 52.037 -0.015 0.000 0.631 57 A CB -0.562 18.428 19.000 -0.017 0.000 0.814 57 A HN 0.477 nan 8.150 nan 0.000 0.446 58 R N -0.545 119.944 120.500 -0.018 0.000 2.152 58 R HA -0.095 4.245 4.340 0.000 0.000 0.232 58 R C 1.363 177.653 176.300 -0.016 0.000 1.117 58 R CA 1.236 57.324 56.100 -0.019 0.000 0.981 58 R CB -0.106 30.182 30.300 -0.020 0.000 0.870 58 R HN 0.518 nan 8.270 nan 0.000 0.451 59 E N 0.168 120.359 120.200 -0.014 0.000 2.442 59 E HA 0.020 4.370 4.350 0.000 0.000 0.195 59 E C 0.413 177.006 176.600 -0.013 0.000 1.030 59 E CA 0.234 56.627 56.400 -0.012 0.000 0.869 59 E CB 0.282 29.976 29.700 -0.011 0.000 0.857 59 E HN 0.157 nan 8.360 nan 0.000 0.505 60 I N 2.203 122.766 120.570 -0.012 0.000 2.436 60 I HA 0.130 4.300 4.170 0.000 0.000 0.289 60 I C 0.356 176.465 176.117 -0.013 0.000 1.083 60 I CA 0.248 61.541 61.300 -0.011 0.000 1.372 60 I CB 0.086 38.081 38.000 -0.009 0.000 1.408 60 I HN -0.041 nan 8.210 nan 0.000 0.516 61 E N 7.167 127.359 120.200 -0.012 0.000 2.304 61 E HA 0.552 4.902 4.350 0.000 0.000 0.277 61 E C -1.740 174.852 176.600 -0.013 0.000 0.898 61 E CA -0.603 55.788 56.400 -0.015 0.000 0.764 61 E CB 2.046 31.736 29.700 -0.018 0.000 1.216 61 E HN 0.452 nan 8.360 nan 0.000 0.419 62 L N 3.164 124.380 121.223 -0.012 0.000 2.334 62 L HA 0.415 4.755 4.340 0.000 0.000 0.270 62 L C 1.400 178.264 176.870 -0.010 0.000 1.018 62 L CA -0.571 54.265 54.840 -0.007 0.000 0.811 62 L CB 1.565 43.626 42.059 0.002 0.000 1.271 62 L HN 0.742 nan 8.230 nan 0.000 0.443 63 E N 0.343 120.541 120.200 -0.005 0.000 2.051 63 E HA -0.142 4.208 4.350 0.000 0.000 0.189 63 E C 0.397 176.996 176.600 -0.003 0.000 0.979 63 E CA 0.362 56.759 56.400 -0.006 0.000 0.803 63 E CB 0.303 30.003 29.700 -0.001 0.000 0.761 63 E HN 0.642 nan 8.360 nan 0.000 0.451 64 D N 0.758 121.168 120.400 0.016 0.000 2.417 64 D HA -0.054 4.586 4.640 0.000 0.000 0.250 64 D C 0.611 176.920 176.300 0.015 0.000 1.166 64 D CA 0.123 54.147 54.000 0.041 0.000 0.881 64 D CB 0.998 41.843 40.800 0.075 0.000 1.164 64 D HN 0.036 nan 8.370 nan 0.000 0.467 65 K N 3.484 123.857 120.400 -0.045 0.000 2.217 65 K HA -0.095 4.226 4.320 0.000 0.000 0.202 65 K C 1.789 178.241 176.600 -0.246 0.000 1.051 65 K CA 0.769 56.942 56.287 -0.190 0.000 0.952 65 K CB -0.056 32.243 32.500 -0.335 0.000 0.736 65 K HN 0.470 nan 8.250 nan 0.000 0.453 66 F N 1.915 121.854 119.950 -0.018 0.000 2.149 66 F HA -0.032 4.495 4.527 0.000 0.000 0.294 66 F C 2.331 178.121 175.800 -0.016 0.000 1.095 66 F CA 0.964 58.952 58.000 -0.021 0.000 1.276 66 F CB -0.398 38.589 39.000 -0.022 0.000 1.023 66 F HN 0.039 nan 8.300 nan 0.000 0.480 67 E N 0.089 120.387 120.200 0.163 0.000 2.085 67 E HA -0.269 4.081 4.350 0.000 0.000 0.194 67 E C 1.784 178.408 176.600 0.040 0.000 0.994 67 E CA 1.421 57.871 56.400 0.083 0.000 0.801 67 E CB -0.390 29.348 29.700 0.062 0.000 0.743 67 E HN 0.318 nan 8.360 nan 0.000 0.453 68 N N 0.633 119.341 118.700 0.014 0.000 2.120 68 N HA -0.156 4.584 4.740 0.000 0.000 0.188 68 N C 1.738 177.239 175.510 -0.015 0.000 1.024 68 N CA 1.246 54.289 53.050 -0.012 0.000 0.852 68 N CB 0.001 38.466 38.487 -0.036 0.000 1.003 68 N HN 0.071 nan 8.380 nan 0.000 0.424 69 M N -0.823 118.764 119.600 -0.020 0.000 2.108 69 M HA -0.050 4.430 4.480 0.000 0.000 0.261 69 M C 2.149 178.455 176.300 0.009 0.000 1.066 69 M CA 1.792 57.083 55.300 -0.015 0.000 1.107 69 M CB -0.514 32.074 32.600 -0.019 0.000 1.356 69 M HN 0.321 nan 8.290 nan 0.000 0.406 70 G N -0.477 108.340 108.800 0.029 0.000 2.422 70 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 70 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 70 G C 1.615 176.524 174.900 0.016 0.000 1.140 70 G CA 0.822 45.939 45.100 0.027 0.000 0.775 70 G HN 0.539 nan 8.290 nan 0.000 0.545 71 A N 0.122 122.948 122.820 0.011 0.000 1.930 71 A HA -0.037 4.283 4.320 0.000 0.000 0.217 71 A C 2.389 179.972 177.584 -0.002 0.000 1.175 71 A CA 1.747 53.787 52.037 0.004 0.000 0.627 71 A CB -0.239 18.762 19.000 0.001 0.000 0.815 71 A HN 0.299 nan 8.150 nan 0.000 0.443 72 Q N -0.708 119.088 119.800 -0.007 0.000 2.187 72 Q HA 0.027 4.367 4.340 0.000 0.000 0.199 72 Q C 2.097 178.091 176.000 -0.010 0.000 0.957 72 Q CA 1.147 56.942 55.803 -0.013 0.000 0.857 72 Q CB -0.465 28.261 28.738 -0.020 0.000 0.929 72 Q HN 0.776 nan 8.270 nan 0.000 0.453 73 M N -0.439 119.159 119.600 -0.003 0.000 2.086 73 M HA -0.121 4.359 4.480 0.000 0.000 0.261 73 M C 2.220 178.524 176.300 0.006 0.000 1.067 73 M CA 1.181 56.482 55.300 0.003 0.000 1.116 73 M CB -0.395 32.211 32.600 0.010 0.000 1.348 73 M HN 0.044 nan 8.290 nan 0.000 0.407 74 V N 0.247 120.165 119.914 0.007 0.000 2.809 74 V HA -0.180 3.940 4.120 0.000 0.000 0.256 74 V C 1.880 177.974 176.094 -0.000 0.000 1.080 74 V CA 1.714 64.019 62.300 0.010 0.000 1.102 74 V CB -0.431 31.400 31.823 0.013 0.000 0.705 74 V HN 0.393 nan 8.190 nan 0.000 0.475 75 K N -0.251 120.144 120.400 -0.008 0.000 2.362 75 K HA -0.089 4.231 4.320 0.000 0.000 0.200 75 K C 1.977 178.558 176.600 -0.033 0.000 1.046 75 K CA 1.053 57.328 56.287 -0.019 0.000 0.952 75 K CB -0.003 32.484 32.500 -0.022 0.000 0.753 75 K HN 0.432 nan 8.250 nan 0.000 0.466 76 E N 0.172 120.355 120.200 -0.028 0.000 2.274 76 E HA -0.097 4.253 4.350 0.000 0.000 0.194 76 E C 1.811 178.368 176.600 -0.070 0.000 0.996 76 E CA 0.476 56.849 56.400 -0.047 0.000 0.840 76 E CB 0.108 29.794 29.700 -0.024 0.000 0.772 76 E HN 0.065 nan 8.360 nan 0.000 0.491 77 V N 1.716 121.612 119.914 -0.031 0.000 2.214 77 V HA -0.314 3.806 4.120 0.000 0.000 0.244 77 V C 2.487 178.536 176.094 -0.074 0.000 1.045 77 V CA 2.099 64.389 62.300 -0.017 0.000 0.993 77 V CB -1.102 30.741 31.823 0.035 0.000 0.633 77 V HN 0.276 nan 8.190 nan 0.000 0.449 78 A N 0.820 123.613 122.820 -0.045 0.000 1.909 78 A HA -0.339 3.981 4.320 0.000 0.000 0.221 78 A C 2.494 180.017 177.584 -0.102 0.000 1.223 78 A CA 3.540 55.545 52.037 -0.054 0.000 0.658 78 A CB -1.173 17.805 19.000 -0.036 0.000 0.831 78 A HN 0.787 nan 8.150 nan 0.000 0.462 79 S N -0.824 114.808 115.700 -0.113 0.000 2.428 79 S HA -0.079 4.391 4.470 0.000 0.000 0.230 79 S C 1.798 176.277 174.600 -0.202 0.000 1.014 79 S CA 1.361 59.487 58.200 -0.123 0.000 0.957 79 S CB -0.196 62.949 63.200 -0.092 0.000 0.784 79 S HN 0.614 nan 8.310 nan 0.000 0.499 80 K N 1.588 121.783 120.400 -0.341 0.000 2.076 80 K HA 0.258 4.578 4.320 0.000 0.000 0.204 80 K C 2.557 178.754 176.600 -0.672 0.000 1.051 80 K CA 0.922 56.845 56.287 -0.606 0.000 0.949 80 K CB -0.539 31.325 32.500 -1.061 0.000 0.726 80 K HN 0.417 nan 8.250 nan 0.000 0.443 81 A N 1.870 124.354 122.820 -0.560 0.000 1.892 81 A HA -0.295 4.025 4.320 0.000 0.000 0.218 81 A C 1.970 179.509 177.584 -0.074 0.000 1.188 81 A CA 2.178 54.112 52.037 -0.172 0.000 0.631 81 A CB -0.834 18.157 19.000 -0.016 0.000 0.822 81 A HN 0.298 nan 8.150 nan 0.000 0.447 82 N N 0.394 119.038 118.700 -0.094 0.000 2.013 82 N HA -0.178 4.562 4.740 0.000 0.000 0.195 82 N C 1.213 176.701 175.510 -0.037 0.000 1.051 82 N CA 2.006 55.022 53.050 -0.056 0.000 0.851 82 N CB -0.483 37.964 38.487 -0.066 0.000 1.044 82 N HN 0.429 nan 8.380 nan 0.000 0.422 83 D N -0.203 120.156 120.400 -0.068 0.000 2.149 83 D HA -0.169 4.471 4.640 0.000 0.000 0.194 83 D C 1.604 177.908 176.300 0.007 0.000 1.001 83 D CA 1.634 55.611 54.000 -0.039 0.000 0.849 83 D CB -0.515 40.239 40.800 -0.076 0.000 0.939 83 D HN 0.483 nan 8.370 nan 0.000 0.449 84 A N -0.208 122.619 122.820 0.011 0.000 1.943 84 A HA 0.378 4.698 4.320 0.000 0.000 0.213 84 A C 2.012 179.656 177.584 0.100 0.000 1.181 84 A CA 1.556 53.645 52.037 0.086 0.000 0.653 84 A CB 0.143 19.265 19.000 0.203 0.000 0.833 84 A HN 0.241 nan 8.150 nan 0.000 0.451 85 A N -2.826 120.062 122.820 0.112 0.000 2.340 85 A HA 0.468 4.788 4.320 0.000 0.000 0.213 85 A C 1.583 179.311 177.584 0.240 0.000 1.299 85 A CA 1.063 53.185 52.037 0.142 0.000 0.994 85 A CB -0.253 18.817 19.000 0.116 0.000 1.132 85 A HN 1.841 nan 8.150 nan 0.000 0.519 86 G N -0.320 108.571 108.800 0.153 0.000 2.198 86 G HA2 -0.117 3.843 3.960 0.000 0.000 0.260 86 G HA3 -0.117 3.843 3.960 0.000 0.000 0.260 86 G C -0.237 174.638 174.900 -0.042 0.000 1.025 86 G CA 0.807 45.924 45.100 0.028 0.000 0.769 86 G HN 0.880 nan 8.290 nan 0.000 0.507 87 D N -2.849 117.559 120.400 0.013 0.000 2.807 87 D HA 0.549 5.189 4.640 0.000 0.000 0.279 87 D C 0.852 177.164 176.300 0.020 0.000 1.247 87 D CA 1.309 55.310 54.000 0.001 0.000 0.749 87 D CB 0.132 40.945 40.800 0.022 0.000 1.264 87 D HN 1.435 nan 8.370 nan 0.000 0.421 88 G N 0.029 108.838 108.800 0.015 0.000 2.143 88 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 88 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 88 G C 0.952 175.863 174.900 0.019 0.000 0.991 88 G CA 1.803 46.917 45.100 0.024 0.000 0.689 88 G HN 0.980 nan 8.290 nan 0.000 0.522 89 T N -3.346 111.209 114.554 0.002 0.000 2.904 89 T HA -0.033 4.317 4.350 0.000 0.000 0.267 89 T C 2.230 176.931 174.700 0.001 0.000 1.059 89 T CA 2.385 64.482 62.100 -0.005 0.000 1.137 89 T CB -0.382 68.472 68.868 -0.023 0.000 0.879 89 T HN 0.289 nan 8.240 nan 0.000 0.467 90 T N 1.982 116.537 114.554 0.001 0.000 2.770 90 T HA -0.058 4.292 4.350 0.000 0.000 0.263 90 T C 2.243 176.950 174.700 0.011 0.000 1.039 90 T CA 1.735 63.837 62.100 0.004 0.000 1.142 90 T CB -0.929 67.939 68.868 0.001 0.000 0.868 90 T HN 0.469 nan 8.240 nan 0.000 0.435 91 T N 2.295 116.859 114.554 0.016 0.000 2.684 91 T HA -0.111 4.239 4.350 0.000 0.000 0.267 91 T C 2.411 177.128 174.700 0.029 0.000 1.036 91 T CA 1.329 63.442 62.100 0.022 0.000 1.148 91 T CB -0.685 68.199 68.868 0.026 0.000 0.863 91 T HN 0.435 nan 8.240 nan 0.000 0.436 92 A N 1.173 124.014 122.820 0.035 0.000 1.917 92 A HA -0.188 4.132 4.320 0.000 0.000 0.219 92 A C 2.538 180.145 177.584 0.038 0.000 1.182 92 A CA 2.320 54.386 52.037 0.049 0.000 0.633 92 A CB -1.243 17.794 19.000 0.061 0.000 0.819 92 A HN 0.513 nan 8.150 nan 0.000 0.448 93 T N -0.741 113.827 114.554 0.023 0.000 2.857 93 T HA -0.057 4.293 4.350 0.000 0.000 0.266 93 T C 1.949 176.660 174.700 0.018 0.000 1.048 93 T CA 1.473 63.584 62.100 0.018 0.000 1.139 93 T CB -0.424 68.450 68.868 0.009 0.000 0.874 93 T HN 0.623 nan 8.240 nan 0.000 0.455 94 V N 0.499 120.423 119.914 0.017 0.000 2.548 94 V HA 0.042 4.162 4.120 0.000 0.000 0.249 94 V C 2.081 178.186 176.094 0.019 0.000 1.055 94 V CA 1.261 63.570 62.300 0.016 0.000 1.065 94 V CB -0.820 31.011 31.823 0.013 0.000 0.681 94 V HN 0.438 nan 8.190 nan 0.000 0.462 95 L N 0.669 121.906 121.223 0.024 0.000 2.027 95 L HA 0.025 4.365 4.340 0.000 0.000 0.206 95 L C 3.073 179.958 176.870 0.026 0.000 1.074 95 L CA 1.698 56.553 54.840 0.025 0.000 0.745 95 L CB -0.964 41.113 42.059 0.031 0.000 0.898 95 L HN 0.423 nan 8.230 nan 0.000 0.433 96 A N -0.348 122.491 122.820 0.031 0.000 1.873 96 A HA -0.332 3.988 4.320 0.000 0.000 0.218 96 A C 2.265 179.863 177.584 0.022 0.000 1.193 96 A CA 2.191 54.246 52.037 0.030 0.000 0.629 96 A CB -0.793 18.228 19.000 0.034 0.000 0.826 96 A HN 0.531 nan 8.150 nan 0.000 0.447 97 Q N -0.567 119.245 119.800 0.019 0.000 2.096 97 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 97 Q C 2.152 178.161 176.000 0.014 0.000 0.982 97 Q CA 1.890 57.702 55.803 0.015 0.000 0.850 97 Q CB -0.365 28.381 28.738 0.013 0.000 0.901 97 Q HN 0.604 nan 8.270 nan 0.000 0.422 98 A N 0.603 123.431 122.820 0.014 0.000 1.930 98 A HA -0.125 4.195 4.320 0.000 0.000 0.217 98 A C 1.971 179.563 177.584 0.013 0.000 1.175 98 A CA 1.268 53.313 52.037 0.012 0.000 0.627 98 A CB -0.511 18.497 19.000 0.012 0.000 0.815 98 A HN 0.481 nan 8.150 nan 0.000 0.443 99 I N -0.509 120.069 120.570 0.015 0.000 2.286 99 I HA -0.196 3.974 4.170 0.000 0.000 0.245 99 I C 2.215 178.340 176.117 0.014 0.000 1.104 99 I CA 1.072 62.380 61.300 0.014 0.000 1.397 99 I CB -0.306 37.703 38.000 0.016 0.000 1.072 99 I HN 0.257 nan 8.210 nan 0.000 0.417 100 I N 0.366 120.945 120.570 0.015 0.000 2.264 100 I HA -0.284 3.886 4.170 0.000 0.000 0.248 100 I C 2.534 178.658 176.117 0.013 0.000 1.111 100 I CA 1.479 62.788 61.300 0.015 0.000 1.382 100 I CB -0.530 37.480 38.000 0.017 0.000 1.060 100 I HN 0.243 nan 8.210 nan 0.000 0.418 101 T N 0.159 114.720 114.554 0.012 0.000 2.668 101 T HA -0.128 4.222 4.350 0.000 0.000 0.262 101 T C 1.831 176.536 174.700 0.008 0.000 1.045 101 T CA 1.240 63.346 62.100 0.010 0.000 1.152 101 T CB -0.114 68.760 68.868 0.009 0.000 0.864 101 T HN 0.305 nan 8.240 nan 0.000 0.419 102 E N 0.729 120.934 120.200 0.008 0.000 2.107 102 E HA -0.013 4.337 4.350 0.000 0.000 0.191 102 E C 2.540 179.144 176.600 0.008 0.000 0.982 102 E CA 1.011 57.415 56.400 0.007 0.000 0.809 102 E CB -0.768 28.936 29.700 0.007 0.000 0.756 102 E HN 0.552 nan 8.360 nan 0.000 0.459 103 G N 1.700 110.505 108.800 0.009 0.000 2.418 103 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 103 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 103 G C 1.737 176.643 174.900 0.009 0.000 1.158 103 G CA 0.458 45.564 45.100 0.009 0.000 0.771 103 G HN 0.153 nan 8.290 nan 0.000 0.545 104 L N -0.299 120.930 121.223 0.010 0.000 2.141 104 L HA 0.004 4.344 4.340 0.000 0.000 0.209 104 L C 2.852 179.727 176.870 0.007 0.000 1.094 104 L CA 0.959 55.805 54.840 0.009 0.000 0.763 104 L CB -0.269 41.796 42.059 0.009 0.000 0.908 104 L HN 0.181 nan 8.230 nan 0.000 0.437 105 K N 0.085 120.489 120.400 0.006 0.000 2.148 105 K HA -0.111 4.209 4.320 0.000 0.000 0.204 105 K C 2.213 178.816 176.600 0.005 0.000 1.050 105 K CA 1.165 57.455 56.287 0.005 0.000 0.942 105 K CB -0.064 32.439 32.500 0.005 0.000 0.724 105 K HN 0.281 nan 8.250 nan 0.000 0.446 106 A N 0.544 123.367 122.820 0.006 0.000 1.930 106 A HA -0.092 4.228 4.320 0.000 0.000 0.217 106 A C 2.208 179.795 177.584 0.006 0.000 1.175 106 A CA 1.141 53.181 52.037 0.005 0.000 0.627 106 A CB -0.480 18.524 19.000 0.006 0.000 0.815 106 A HN 0.078 nan 8.150 nan 0.000 0.443 107 V N 0.071 119.989 119.914 0.007 0.000 2.287 107 V HA -0.293 3.827 4.120 0.000 0.000 0.248 107 V C 3.032 179.130 176.094 0.007 0.000 1.053 107 V CA 2.026 64.331 62.300 0.008 0.000 1.027 107 V CB -1.255 30.575 31.823 0.010 0.000 0.646 107 V HN 0.602 nan 8.190 nan 0.000 0.447 108 A N -0.196 122.628 122.820 0.006 0.000 2.019 108 A HA -0.030 4.290 4.320 0.000 0.000 0.219 108 A C 2.268 179.854 177.584 0.003 0.000 1.164 108 A CA 1.763 53.802 52.037 0.004 0.000 0.644 108 A CB -0.557 18.444 19.000 0.003 0.000 0.805 108 A HN 0.604 nan 8.150 nan 0.000 0.449 109 A N -2.020 120.802 122.820 0.003 0.000 2.167 109 A HA 0.397 4.717 4.320 0.000 0.000 0.214 109 A C 1.773 179.358 177.584 0.002 0.000 1.151 109 A CA 1.333 53.371 52.037 0.002 0.000 0.735 109 A CB -0.669 18.332 19.000 0.003 0.000 0.802 109 A HN 1.813 nan 8.150 nan 0.000 0.467 110 G N -2.084 106.718 108.800 0.003 0.000 2.168 110 G HA2 -0.191 3.769 3.960 0.000 0.000 0.197 110 G HA3 -0.191 3.769 3.960 0.000 0.000 0.197 110 G C 0.151 175.054 174.900 0.004 0.000 0.997 110 G CA 0.099 45.201 45.100 0.003 0.000 0.658 110 G HN 0.340 nan 8.290 nan 0.000 0.513 111 M N 0.761 120.364 119.600 0.005 0.000 2.255 111 M HA 0.273 4.753 4.480 0.000 0.000 0.336 111 M C 0.671 176.975 176.300 0.006 0.000 1.135 111 M CA -0.580 54.723 55.300 0.005 0.000 1.145 111 M CB 0.478 33.081 32.600 0.005 0.000 1.473 111 M HN 0.154 nan 8.290 nan 0.000 0.462 112 N N 2.599 121.303 118.700 0.006 0.000 2.431 112 N HA 0.098 4.838 4.740 0.000 0.000 0.265 112 N C -2.124 173.391 175.510 0.008 0.000 1.184 112 N CA -1.380 51.674 53.050 0.007 0.000 0.943 112 N CB 1.076 39.566 38.487 0.006 0.000 1.080 112 N HN 0.275 nan 8.380 nan 0.000 0.477 113 P HA -0.116 nan 4.420 nan 0.000 0.215 113 P C 1.662 178.968 177.300 0.010 0.000 1.153 113 P CA 1.357 64.464 63.100 0.011 0.000 0.853 113 P CB 0.187 31.895 31.700 0.015 0.000 0.788 114 M N -0.696 118.910 119.600 0.010 0.000 2.159 114 M HA -0.131 4.349 4.480 0.000 0.000 0.263 114 M C 1.441 177.745 176.300 0.006 0.000 1.063 114 M CA 1.634 56.939 55.300 0.008 0.000 1.110 114 M CB -1.763 30.842 32.600 0.008 0.000 1.374 114 M HN -0.003 nan 8.290 nan 0.000 0.411 115 D N 0.600 121.004 120.400 0.006 0.000 2.144 115 D HA -0.030 4.610 4.640 0.000 0.000 0.200 115 D C 2.346 178.649 176.300 0.004 0.000 0.978 115 D CA 0.897 54.899 54.000 0.004 0.000 0.833 115 D CB -0.118 40.685 40.800 0.004 0.000 0.961 115 D HN 0.332 nan 8.370 nan 0.000 0.470 116 L N 0.832 122.059 121.223 0.005 0.000 1.994 116 L HA -0.186 4.154 4.340 0.000 0.000 0.208 116 L C 2.552 179.425 176.870 0.005 0.000 1.071 116 L CA 1.289 56.132 54.840 0.006 0.000 0.745 116 L CB -0.369 41.694 42.059 0.007 0.000 0.892 116 L HN -0.027 nan 8.230 nan 0.000 0.431 117 K N 0.398 120.801 120.400 0.006 0.000 2.097 117 K HA -0.241 4.079 4.320 0.000 0.000 0.206 117 K C 2.314 178.915 176.600 0.002 0.000 1.049 117 K CA 1.424 57.714 56.287 0.005 0.000 0.933 117 K CB -0.019 32.485 32.500 0.006 0.000 0.717 117 K HN 0.072 nan 8.250 nan 0.000 0.442 118 R N -0.122 120.380 120.500 0.002 0.000 2.075 118 R HA -0.056 4.284 4.340 0.000 0.000 0.232 118 R C 2.280 178.579 176.300 -0.000 0.000 1.126 118 R CA 1.689 57.789 56.100 0.000 0.000 0.963 118 R CB -0.576 29.725 30.300 0.001 0.000 0.858 118 R HN 0.370 nan 8.270 nan 0.000 0.435 119 G N 0.808 109.608 108.800 0.001 0.000 2.418 119 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 119 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 119 G C 1.433 176.333 174.900 0.000 0.000 1.158 119 G CA 0.956 46.056 45.100 0.001 0.000 0.771 119 G HN 0.282 nan 8.290 nan 0.000 0.545 120 I N 1.084 121.654 120.570 0.001 0.000 2.163 120 I HA -0.175 3.995 4.170 0.000 0.000 0.243 120 I C 2.263 178.378 176.117 -0.003 0.000 1.085 120 I CA 1.404 62.705 61.300 0.001 0.000 1.347 120 I CB -0.137 37.864 38.000 0.003 0.000 1.044 120 I HN 0.046 nan 8.210 nan 0.000 0.408 121 D N 0.452 120.849 120.400 -0.005 0.000 2.144 121 D HA -0.181 4.459 4.640 0.000 0.000 0.200 121 D C 2.072 178.366 176.300 -0.010 0.000 0.978 121 D CA 1.018 55.011 54.000 -0.011 0.000 0.833 121 D CB -0.171 40.622 40.800 -0.011 0.000 0.961 121 D HN 0.302 nan 8.370 nan 0.000 0.470 122 K N 0.760 121.156 120.400 -0.007 0.000 2.057 122 K HA -0.062 4.258 4.320 0.000 0.000 0.206 122 K C 2.007 178.603 176.600 -0.005 0.000 1.050 122 K CA 1.170 57.453 56.287 -0.006 0.000 0.935 122 K CB -0.002 32.495 32.500 -0.004 0.000 0.715 122 K HN -0.003 nan 8.250 nan 0.000 0.439 123 A N 0.795 123.613 122.820 -0.004 0.000 1.908 123 A HA -0.122 4.198 4.320 0.000 0.000 0.218 123 A C 2.245 179.826 177.584 -0.005 0.000 1.181 123 A CA 1.736 53.772 52.037 -0.002 0.000 0.627 123 A CB -0.736 18.264 19.000 0.000 0.000 0.818 123 A HN 0.183 nan 8.150 nan 0.000 0.445 124 V N -0.384 119.525 119.914 -0.008 0.000 2.343 124 V HA -0.233 3.887 4.120 0.000 0.000 0.247 124 V C 2.745 178.829 176.094 -0.017 0.000 1.051 124 V CA 2.485 64.777 62.300 -0.014 0.000 1.036 124 V CB -1.192 30.619 31.823 -0.021 0.000 0.654 124 V HN 0.614 nan 8.190 nan 0.000 0.451 125 T N -0.068 114.476 114.554 -0.017 0.000 2.746 125 T HA -0.151 4.199 4.350 0.000 0.000 0.267 125 T C 1.902 176.595 174.700 -0.012 0.000 1.039 125 T CA 1.703 63.792 62.100 -0.017 0.000 1.142 125 T CB -0.157 68.702 68.868 -0.016 0.000 0.866 125 T HN 0.309 nan 8.240 nan 0.000 0.444 126 V N 1.542 121.451 119.914 -0.008 0.000 2.453 126 V HA -0.065 4.055 4.120 0.000 0.000 0.247 126 V C 2.847 178.940 176.094 -0.002 0.000 1.048 126 V CA 1.402 63.700 62.300 -0.004 0.000 1.049 126 V CB -1.151 30.671 31.823 -0.002 0.000 0.672 126 V HN 0.493 nan 8.190 nan 0.000 0.457 127 A N -0.062 122.756 122.820 -0.003 0.000 1.933 127 A HA -0.154 4.166 4.320 0.000 0.000 0.218 127 A C 2.393 179.977 177.584 -0.001 0.000 1.175 127 A CA 2.067 54.104 52.037 0.000 0.000 0.628 127 A CB -0.618 18.382 19.000 0.001 0.000 0.814 127 A HN 0.337 nan 8.150 nan 0.000 0.444 128 V N -0.006 119.904 119.914 -0.007 0.000 2.358 128 V HA -0.242 3.878 4.120 0.000 0.000 0.246 128 V C 2.370 178.461 176.094 -0.005 0.000 1.047 128 V CA 2.189 64.484 62.300 -0.008 0.000 1.035 128 V CB -0.806 31.005 31.823 -0.019 0.000 0.658 128 V HN 0.653 nan 8.190 nan 0.000 0.452 129 E N -0.049 120.148 120.200 -0.005 0.000 2.058 129 E HA -0.298 4.052 4.350 0.000 0.000 0.194 129 E C 2.224 178.825 176.600 0.002 0.000 0.997 129 E CA 1.606 58.005 56.400 -0.002 0.000 0.801 129 E CB -0.126 29.572 29.700 -0.002 0.000 0.746 129 E HN 0.540 nan 8.360 nan 0.000 0.450 130 E N 0.746 120.947 120.200 0.003 0.000 2.107 130 E HA -0.147 4.203 4.350 0.000 0.000 0.191 130 E C 1.827 178.432 176.600 0.009 0.000 0.982 130 E CA 0.426 56.829 56.400 0.006 0.000 0.809 130 E CB -0.129 29.575 29.700 0.007 0.000 0.756 130 E HN 0.084 nan 8.360 nan 0.000 0.459 131 L N 1.008 122.236 121.223 0.008 0.000 2.042 131 L HA -0.143 4.197 4.340 0.000 0.000 0.210 131 L C 1.901 178.777 176.870 0.010 0.000 1.076 131 L CA 1.852 56.698 54.840 0.010 0.000 0.749 131 L CB -0.404 41.660 42.059 0.009 0.000 0.893 131 L HN 0.058 nan 8.230 nan 0.000 0.432 132 K N -1.151 119.253 120.400 0.006 0.000 2.097 132 K HA -0.117 4.203 4.320 0.000 0.000 0.206 132 K C 2.012 178.616 176.600 0.008 0.000 1.049 132 K CA 1.287 57.577 56.287 0.006 0.000 0.933 132 K CB -0.306 32.196 32.500 0.004 0.000 0.717 132 K HN 0.416 nan 8.250 nan 0.000 0.442 133 A N 0.984 123.809 122.820 0.008 0.000 2.015 133 A HA -0.069 4.251 4.320 0.000 0.000 0.219 133 A C 1.952 179.542 177.584 0.011 0.000 1.163 133 A CA 1.082 53.124 52.037 0.009 0.000 0.646 133 A CB -0.333 18.672 19.000 0.008 0.000 0.806 133 A HN 0.160 nan 8.150 nan 0.000 0.448 134 L N -0.787 120.444 121.223 0.013 0.000 2.446 134 L HA 0.065 4.405 4.340 0.000 0.000 0.219 134 L C 1.236 178.116 176.870 0.016 0.000 1.116 134 L CA -0.098 54.752 54.840 0.016 0.000 0.844 134 L CB -0.193 41.877 42.059 0.019 0.000 0.970 134 L HN 0.261 nan 8.230 nan 0.000 0.457 135 S N 0.276 115.984 115.700 0.014 0.000 2.563 135 S HA 0.071 4.541 4.470 0.000 0.000 0.294 135 S C -0.042 174.565 174.600 0.012 0.000 1.279 135 S CA -0.337 57.871 58.200 0.013 0.000 1.069 135 S CB 0.502 63.708 63.200 0.011 0.000 0.828 135 S HN -0.042 nan 8.310 nan 0.000 0.497 136 V N 8.751 128.672 119.914 0.013 0.000 2.407 136 V HA 0.348 4.468 4.120 0.000 0.000 0.278 136 V C -1.972 174.128 176.094 0.010 0.000 1.037 136 V CA -1.792 60.515 62.300 0.012 0.000 0.900 136 V CB 1.248 33.079 31.823 0.013 0.000 0.983 136 V HN 0.735 nan 8.190 nan 0.000 0.459 137 P HA 0.184 nan 4.420 nan 0.000 0.272 137 P C -0.654 176.649 177.300 0.006 0.000 1.230 137 P CA -0.332 62.772 63.100 0.006 0.000 0.788 137 P CB 0.522 32.225 31.700 0.005 0.000 0.949 138 C N 2.028 121.331 119.300 0.004 0.000 3.164 138 C HA 0.472 4.932 4.460 0.000 0.000 0.250 138 C C 1.098 176.089 174.990 0.002 0.000 1.151 138 C CA 0.126 59.147 59.018 0.004 0.000 1.449 138 C CB -1.389 26.353 27.740 0.004 0.000 1.825 138 C HN 0.530 nan 8.230 nan 0.000 0.478 139 S N 1.679 117.381 115.700 0.002 0.000 2.641 139 S HA 0.132 4.602 4.470 0.000 0.000 0.239 139 S C 0.310 174.910 174.600 0.001 0.000 1.081 139 S CA 0.308 58.509 58.200 0.001 0.000 0.904 139 S CB 0.113 63.314 63.200 0.002 0.000 0.803 139 S HN 0.953 nan 8.310 nan 0.000 0.510 140 D N 0.873 121.275 120.400 0.002 0.000 2.387 140 D HA 0.320 4.960 4.640 0.000 0.000 0.251 140 D C 1.034 177.335 176.300 0.002 0.000 1.141 140 D CA -0.098 53.903 54.000 0.002 0.000 0.987 140 D CB 0.574 41.375 40.800 0.002 0.000 1.116 140 D HN 0.090 nan 8.370 nan 0.000 0.491 141 S N -0.486 115.215 115.700 0.001 0.000 2.453 141 S HA -0.200 4.270 4.470 0.000 0.000 0.231 141 S C 1.594 176.195 174.600 0.002 0.000 1.005 141 S CA 0.645 58.846 58.200 0.001 0.000 0.949 141 S CB -0.424 62.777 63.200 0.001 0.000 0.774 141 S HN 0.539 nan 8.310 nan 0.000 0.510 142 K N 1.738 122.140 120.400 0.002 0.000 1.985 142 K HA -0.051 4.269 4.320 0.000 0.000 0.210 142 K C 2.423 179.025 176.600 0.003 0.000 1.047 142 K CA 1.291 57.580 56.287 0.003 0.000 0.932 142 K CB -0.744 31.758 32.500 0.003 0.000 0.716 142 K HN 0.422 nan 8.250 nan 0.000 0.439 143 A N 1.509 124.331 122.820 0.003 0.000 1.892 143 A HA -0.198 4.122 4.320 0.000 0.000 0.218 143 A C 2.135 179.721 177.584 0.004 0.000 1.188 143 A CA 1.868 53.907 52.037 0.004 0.000 0.631 143 A CB -0.746 18.257 19.000 0.004 0.000 0.822 143 A HN 0.397 nan 8.150 nan 0.000 0.447 144 I N -0.386 120.185 120.570 0.003 0.000 2.264 144 I HA -0.307 3.863 4.170 0.000 0.000 0.248 144 I C 2.888 179.007 176.117 0.003 0.000 1.111 144 I CA 1.148 62.449 61.300 0.002 0.000 1.382 144 I CB -0.246 37.755 38.000 0.001 0.000 1.060 144 I HN 0.380 nan 8.210 nan 0.000 0.418 145 A N -0.233 122.589 122.820 0.003 0.000 1.897 145 A HA -0.194 4.126 4.320 0.000 0.000 0.215 145 A C 2.252 179.839 177.584 0.004 0.000 1.181 145 A CA 1.107 53.145 52.037 0.003 0.000 0.620 145 A CB -0.488 18.513 19.000 0.002 0.000 0.821 145 A HN 0.396 nan 8.150 nan 0.000 0.443 146 Q N -0.406 119.396 119.800 0.003 0.000 2.045 146 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 146 Q C 2.163 178.166 176.000 0.004 0.000 0.991 146 Q CA 2.093 57.898 55.803 0.004 0.000 0.851 146 Q CB -0.375 28.365 28.738 0.004 0.000 0.911 146 Q HN 0.475 nan 8.270 nan 0.000 0.418 147 V N 0.022 119.940 119.914 0.006 0.000 2.295 147 V HA -0.220 3.900 4.120 0.000 0.000 0.246 147 V C 2.196 178.296 176.094 0.010 0.000 1.049 147 V CA 1.976 64.280 62.300 0.008 0.000 1.024 147 V CB -1.177 30.652 31.823 0.009 0.000 0.648 147 V HN 0.584 nan 8.190 nan 0.000 0.447 148 G N -0.713 108.092 108.800 0.009 0.000 2.422 148 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 148 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 148 G C 1.690 176.595 174.900 0.008 0.000 1.146 148 G CA 1.565 46.672 45.100 0.011 0.000 0.769 148 G HN 0.469 nan 8.290 nan 0.000 0.547 149 T N 1.225 115.782 114.554 0.005 0.000 2.674 149 T HA -0.051 4.299 4.350 0.000 0.000 0.265 149 T C 2.394 177.095 174.700 0.002 0.000 1.039 149 T CA 1.021 63.122 62.100 0.003 0.000 1.150 149 T CB -0.172 68.697 68.868 0.002 0.000 0.864 149 T HN 0.236 nan 8.240 nan 0.000 0.427 150 I N 1.367 121.939 120.570 0.003 0.000 2.226 150 I HA -0.163 4.007 4.170 0.000 0.000 0.245 150 I C 2.393 178.512 176.117 0.003 0.000 1.100 150 I CA 1.087 62.388 61.300 0.001 0.000 1.374 150 I CB -0.263 37.738 38.000 0.001 0.000 1.057 150 I HN 0.188 nan 8.210 nan 0.000 0.413 151 S N 0.601 116.306 115.700 0.008 0.000 2.555 151 S HA 0.081 4.551 4.470 0.000 0.000 0.230 151 S C 1.480 176.084 174.600 0.008 0.000 0.978 151 S CA 0.755 58.962 58.200 0.011 0.000 0.934 151 S CB -0.071 63.142 63.200 0.022 0.000 0.766 151 S HN 0.482 nan 8.310 nan 0.000 0.533 152 A N 1.544 124.367 122.820 0.006 0.000 2.610 152 A HA 0.487 4.807 4.320 0.000 0.000 0.286 152 A C 0.644 178.228 177.584 -0.001 0.000 1.306 152 A CA -0.454 51.585 52.037 0.003 0.000 0.942 152 A CB -0.568 18.435 19.000 0.005 0.000 1.112 152 A HN 0.324 nan 8.150 nan 0.000 0.527 153 N N -0.289 118.409 118.700 -0.003 0.000 2.754 153 N HA -0.218 4.522 4.740 0.000 0.000 0.248 153 N C 0.177 175.683 175.510 -0.006 0.000 1.093 153 N CA 1.154 54.201 53.050 -0.006 0.000 0.699 153 N CB -1.895 36.588 38.487 -0.007 0.000 1.016 153 N HN 0.563 nan 8.380 nan 0.000 0.552 154 S N -1.703 113.994 115.700 -0.005 0.000 3.593 154 S HA -0.218 4.252 4.470 0.000 0.000 0.301 154 S C -0.427 174.171 174.600 -0.004 0.000 1.209 154 S CA 0.730 58.927 58.200 -0.005 0.000 0.878 154 S CB -1.109 62.086 63.200 -0.008 0.000 1.000 154 S HN 0.717 nan 8.310 nan 0.000 0.578 155 D N 1.396 121.794 120.400 -0.002 0.000 2.468 155 D HA 0.302 4.942 4.640 0.000 0.000 0.218 155 D C 1.096 177.395 176.300 -0.000 0.000 1.155 155 D CA -0.268 53.731 54.000 -0.001 0.000 0.924 155 D CB 0.409 41.209 40.800 -0.001 0.000 1.029 155 D HN 0.455 nan 8.370 nan 0.000 0.515 156 E N 0.988 121.188 120.200 -0.001 0.000 2.160 156 E HA -0.156 4.194 4.350 0.000 0.000 0.195 156 E C 1.433 178.033 176.600 0.001 0.000 0.991 156 E CA 1.092 57.492 56.400 0.000 0.000 0.810 156 E CB 0.271 29.971 29.700 -0.000 0.000 0.742 156 E HN 0.474 nan 8.360 nan 0.000 0.466 157 T N 0.848 115.402 114.554 0.000 0.000 2.624 157 T HA -0.189 4.161 4.350 0.000 0.000 0.268 157 T C 2.049 176.750 174.700 0.002 0.000 1.041 157 T CA 1.552 63.652 62.100 0.001 0.000 1.159 157 T CB -0.299 68.569 68.868 0.000 0.000 0.863 157 T HN 0.017 nan 8.240 nan 0.000 0.434 158 V N 1.116 121.031 119.914 0.002 0.000 2.515 158 V HA -0.051 4.069 4.120 0.000 0.000 0.250 158 V C 2.799 178.895 176.094 0.005 0.000 1.058 158 V CA 1.744 64.046 62.300 0.004 0.000 1.064 158 V CB -1.337 30.489 31.823 0.005 0.000 0.675 158 V HN 0.610 nan 8.190 nan 0.000 0.461 159 G N -0.333 108.469 108.800 0.004 0.000 2.433 159 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 159 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 159 G C 1.632 176.534 174.900 0.003 0.000 1.186 159 G CA 1.003 46.105 45.100 0.004 0.000 0.779 159 G HN 0.449 nan 8.290 nan 0.000 0.543 160 K N -0.043 120.358 120.400 0.002 0.000 2.044 160 K HA -0.040 4.280 4.320 0.000 0.000 0.210 160 K C 2.569 179.171 176.600 0.002 0.000 1.049 160 K CA 1.142 57.430 56.287 0.002 0.000 0.927 160 K CB -0.332 32.169 32.500 0.001 0.000 0.713 160 K HN 0.329 nan 8.250 nan 0.000 0.443 161 L N 0.719 121.943 121.223 0.002 0.000 2.012 161 L HA -0.236 4.104 4.340 0.000 0.000 0.210 161 L C 2.461 179.333 176.870 0.003 0.000 1.073 161 L CA 1.376 56.218 54.840 0.003 0.000 0.748 161 L CB -0.344 41.717 42.059 0.003 0.000 0.891 161 L HN 0.259 nan 8.230 nan 0.000 0.431 162 I N -0.478 120.095 120.570 0.004 0.000 2.226 162 I HA -0.285 3.885 4.170 0.000 0.000 0.245 162 I C 2.750 178.868 176.117 0.002 0.000 1.100 162 I CA 1.184 62.487 61.300 0.004 0.000 1.374 162 I CB -0.475 37.529 38.000 0.006 0.000 1.057 162 I HN 0.206 nan 8.210 nan 0.000 0.413 163 A N 0.363 123.185 122.820 0.002 0.000 1.902 163 A HA -0.233 4.087 4.320 0.000 0.000 0.217 163 A C 2.239 179.823 177.584 0.001 0.000 1.181 163 A CA 1.779 53.817 52.037 0.001 0.000 0.623 163 A CB -0.566 18.434 19.000 0.002 0.000 0.818 163 A HN 0.458 nan 8.150 nan 0.000 0.443 164 E N -0.358 119.842 120.200 0.001 0.000 2.072 164 E HA -0.078 4.272 4.350 0.000 0.000 0.191 164 E C 2.376 178.976 176.600 0.000 0.000 0.985 164 E CA 0.856 57.256 56.400 0.001 0.000 0.801 164 E CB -0.294 29.406 29.700 0.001 0.000 0.750 164 E HN 0.611 nan 8.360 nan 0.000 0.452 165 A N 1.289 124.109 122.820 0.001 0.000 1.883 165 A HA -0.207 4.113 4.320 0.000 0.000 0.217 165 A C 2.167 179.750 177.584 -0.001 0.000 1.186 165 A CA 1.523 53.560 52.037 0.000 0.000 0.624 165 A CB -0.497 18.503 19.000 0.001 0.000 0.822 165 A HN 0.155 nan 8.150 nan 0.000 0.444 166 M N -1.169 118.430 119.600 -0.001 0.000 2.296 166 M HA -0.133 4.347 4.480 0.000 0.000 0.265 166 M C 1.687 177.986 176.300 -0.002 0.000 1.064 166 M CA 1.735 57.033 55.300 -0.002 0.000 1.109 166 M CB -0.428 32.169 32.600 -0.003 0.000 1.396 166 M HN 0.501 nan 8.290 nan 0.000 0.430 167 D N 0.395 120.795 120.400 -0.001 0.000 2.194 167 D HA -0.100 4.540 4.640 0.000 0.000 0.204 167 D C 2.030 178.330 176.300 -0.000 0.000 0.964 167 D CA 0.971 54.971 54.000 -0.000 0.000 0.846 167 D CB 0.349 41.149 40.800 -0.000 0.000 0.962 167 D HN 0.026 nan 8.370 nan 0.000 0.490 168 K N -0.137 120.263 120.400 -0.000 0.000 2.044 168 K HA -0.009 4.311 4.320 0.000 0.000 0.204 168 K C 1.904 178.504 176.600 0.000 0.000 1.049 168 K CA 1.185 57.472 56.287 0.000 0.000 0.945 168 K CB -0.182 32.318 32.500 0.000 0.000 0.724 168 K HN 0.270 nan 8.250 nan 0.000 0.440 169 V N -2.821 117.093 119.914 -0.000 0.000 3.578 169 V HA 0.401 4.521 4.120 0.000 0.000 0.290 169 V C 0.495 176.589 176.094 -0.001 0.000 1.376 169 V CA 0.135 62.435 62.300 0.000 0.000 1.083 169 V CB -0.304 31.520 31.823 0.000 0.000 0.911 169 V HN 0.353 nan 8.190 nan 0.000 0.433 170 G N 2.170 110.969 108.800 -0.002 0.000 2.705 170 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 170 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 170 G C 0.186 175.084 174.900 -0.004 0.000 1.285 170 G CA -0.094 45.004 45.100 -0.002 0.000 0.800 170 G HN 0.690 nan 8.290 nan 0.000 0.611 171 K N -0.113 120.284 120.400 -0.005 0.000 2.362 171 K HA -0.004 4.316 4.320 0.000 0.000 0.200 171 K C 0.950 177.544 176.600 -0.011 0.000 1.046 171 K CA 1.636 57.918 56.287 -0.007 0.000 0.952 171 K CB 0.294 32.790 32.500 -0.007 0.000 0.753 171 K HN 0.498 nan 8.250 nan 0.000 0.466 172 E N 1.374 121.569 120.200 -0.008 0.000 2.465 172 E HA 0.105 4.455 4.350 0.000 0.000 0.195 172 E C 0.542 177.138 176.600 -0.007 0.000 1.028 172 E CA -0.032 56.363 56.400 -0.009 0.000 0.899 172 E CB 0.967 30.664 29.700 -0.005 0.000 1.032 172 E HN 0.404 nan 8.360 nan 0.000 0.468 173 G N 0.643 109.439 108.800 -0.006 0.000 2.502 173 G HA2 0.364 4.324 3.960 0.000 0.000 0.305 173 G HA3 0.364 4.324 3.960 0.000 0.000 0.305 173 G C -0.000 174.897 174.900 -0.005 0.000 1.190 173 G CA -0.506 44.593 45.100 -0.003 0.000 0.933 173 G HN -0.051 nan 8.290 nan 0.000 0.503 174 V N 0.699 120.612 119.914 -0.001 0.000 2.508 174 V HA 0.334 4.454 4.120 0.000 0.000 0.281 174 V C 0.168 176.260 176.094 -0.003 0.000 1.041 174 V CA 0.125 62.422 62.300 -0.003 0.000 1.016 174 V CB 0.483 32.307 31.823 0.001 0.000 0.984 174 V HN 0.424 nan 8.190 nan 0.000 0.478 175 I N 4.128 124.695 120.570 -0.006 0.000 2.533 175 I HA 0.525 4.695 4.170 0.000 0.000 0.290 175 I C -0.010 176.107 176.117 -0.000 0.000 1.056 175 I CA -0.164 61.135 61.300 -0.002 0.000 1.057 175 I CB 2.407 40.406 38.000 -0.003 0.000 1.240 175 I HN 0.591 nan 8.210 nan 0.000 0.423 176 T N 4.507 119.062 114.554 0.001 0.000 2.926 176 T HA 0.688 5.038 4.350 0.000 0.000 0.289 176 T C -0.573 174.130 174.700 0.005 0.000 1.054 176 T CA -0.717 61.385 62.100 0.003 0.000 1.015 176 T CB 2.517 71.385 68.868 0.000 0.000 1.167 176 T HN 0.454 nan 8.240 nan 0.000 0.526 177 V N -1.070 118.848 119.914 0.006 0.000 2.709 177 V HA 0.839 4.959 4.120 0.000 0.000 0.308 177 V C -1.083 175.013 176.094 0.003 0.000 1.062 177 V CA -0.789 61.514 62.300 0.006 0.000 0.901 177 V CB 1.804 33.632 31.823 0.009 0.000 1.003 177 V HN 0.942 nan 8.190 nan 0.000 0.425 178 E N 1.674 121.875 120.200 0.001 0.000 2.410 178 E HA 0.438 4.788 4.350 0.000 0.000 0.269 178 E C -1.545 175.054 176.600 -0.001 0.000 0.937 178 E CA -1.087 55.313 56.400 -0.001 0.000 0.793 178 E CB 1.693 31.391 29.700 -0.003 0.000 1.314 178 E HN 0.798 nan 8.360 nan 0.000 0.447 179 D N 0.920 121.318 120.400 -0.003 0.000 2.443 179 D HA 0.154 4.794 4.640 0.000 0.000 0.239 179 D C 0.193 176.491 176.300 -0.003 0.000 1.136 179 D CA 0.393 54.391 54.000 -0.003 0.000 0.879 179 D CB 0.752 41.549 40.800 -0.004 0.000 1.195 179 D HN 0.492 nan 8.370 nan 0.000 0.443 180 G N -0.274 108.524 108.800 -0.003 0.000 2.599 180 G HA2 0.288 4.248 3.960 0.000 0.000 0.264 180 G HA3 0.288 4.248 3.960 0.000 0.000 0.264 180 G C 1.044 175.942 174.900 -0.004 0.000 1.200 180 G CA -0.099 44.999 45.100 -0.003 0.000 0.896 180 G HN 0.470 nan 8.290 nan 0.000 0.536 181 T N -2.672 111.880 114.554 -0.004 0.000 3.057 181 T HA 0.447 4.797 4.350 0.000 0.000 0.254 181 T C 1.142 175.840 174.700 -0.004 0.000 1.094 181 T CA 0.986 63.084 62.100 -0.004 0.000 1.088 181 T CB 0.263 69.128 68.868 -0.004 0.000 0.934 181 T HN 1.073 nan 8.240 nan 0.000 0.497 182 G N 0.344 109.142 108.800 -0.003 0.000 2.894 182 G HA2 0.451 4.411 3.960 0.000 0.000 0.164 182 G HA3 0.451 4.411 3.960 0.000 0.000 0.164 182 G C -0.117 174.781 174.900 -0.002 0.000 1.180 182 G CA 0.021 45.120 45.100 -0.003 0.000 0.997 182 G HN 0.097 nan 8.290 nan 0.000 0.572 183 L N 0.088 121.309 121.223 -0.002 0.000 2.202 183 L HA 0.374 4.714 4.340 0.000 0.000 0.205 183 L C 0.770 177.639 176.870 -0.002 0.000 1.083 183 L CA 1.220 56.059 54.840 -0.002 0.000 0.790 183 L CB -0.408 41.650 42.059 -0.002 0.000 0.942 183 L HN 0.505 nan 8.230 nan 0.000 0.452 184 Q N 0.408 120.207 119.800 -0.002 0.000 2.226 184 Q HA 0.196 4.536 4.340 0.000 0.000 0.256 184 Q C -0.881 175.118 176.000 -0.001 0.000 0.962 184 Q CA -0.885 54.917 55.803 -0.001 0.000 0.887 184 Q CB 1.460 30.197 28.738 -0.001 0.000 1.282 184 Q HN 0.130 nan 8.270 nan 0.000 0.449 185 D N 1.836 122.236 120.400 -0.001 0.000 2.372 185 D HA 0.104 4.744 4.640 0.000 0.000 0.243 185 D C -0.577 175.723 176.300 -0.001 0.000 1.121 185 D CA 0.376 54.376 54.000 -0.001 0.000 0.898 185 D CB 0.809 41.609 40.800 0.000 0.000 1.202 185 D HN 0.349 nan 8.370 nan 0.000 0.428 186 E N 0.262 120.462 120.200 -0.001 0.000 2.266 186 E HA 0.488 4.838 4.350 0.000 0.000 0.268 186 E C -1.031 175.569 176.600 -0.000 0.000 0.879 186 E CA -0.938 55.461 56.400 -0.001 0.000 0.762 186 E CB 2.421 32.120 29.700 -0.001 0.000 1.199 186 E HN 0.080 nan 8.360 nan 0.000 0.422 187 L N 3.905 125.128 121.223 -0.000 0.000 2.372 187 L HA 0.412 4.752 4.340 0.000 0.000 0.273 187 L C -1.699 175.171 176.870 -0.000 0.000 0.989 187 L CA -0.360 54.480 54.840 -0.000 0.000 0.841 187 L CB 0.924 42.983 42.059 0.000 0.000 1.225 187 L HN 0.476 nan 8.230 nan 0.000 0.414 188 D N 3.881 124.280 120.400 -0.000 0.000 2.490 188 D HA 0.494 5.134 4.640 0.000 0.000 0.232 188 D C -0.945 175.356 176.300 0.000 0.000 1.053 188 D CA -0.575 53.425 54.000 -0.000 0.000 0.914 188 D CB 2.206 43.005 40.800 -0.001 0.000 1.431 188 D HN 0.197 nan 8.370 nan 0.000 0.483 189 V N 0.716 120.630 119.914 0.001 0.000 2.347 189 V HA 0.422 4.542 4.120 0.000 0.000 0.280 189 V C 0.534 176.629 176.094 0.002 0.000 1.021 189 V CA -0.767 61.534 62.300 0.001 0.000 0.847 189 V CB 1.046 32.870 31.823 0.002 0.000 0.990 189 V HN 0.601 nan 8.190 nan 0.000 0.444 190 V N 1.670 121.586 119.914 0.003 0.000 3.093 190 V HA 0.688 4.808 4.120 0.000 0.000 0.320 190 V C 0.016 176.113 176.094 0.006 0.000 1.093 190 V CA -0.961 61.341 62.300 0.003 0.000 1.016 190 V CB 1.870 33.694 31.823 0.002 0.000 1.096 190 V HN 0.657 nan 8.190 nan 0.000 0.452 191 E N 1.477 121.681 120.200 0.007 0.000 2.351 191 E HA 0.597 4.947 4.350 0.000 0.000 0.266 191 E C 0.274 176.883 176.600 0.015 0.000 1.031 191 E CA 1.026 57.432 56.400 0.010 0.000 0.911 191 E CB 0.734 30.440 29.700 0.010 0.000 0.986 191 E HN 1.194 nan 8.360 nan 0.000 0.446 192 G N 1.473 110.285 108.800 0.021 0.000 2.489 192 G HA2 0.566 4.526 3.960 0.000 0.000 0.305 192 G HA3 0.566 4.526 3.960 0.000 0.000 0.305 192 G C -1.286 173.639 174.900 0.042 0.000 1.311 192 G CA -0.675 44.443 45.100 0.030 0.000 0.813 192 G HN 0.397 nan 8.290 nan 0.000 0.480 193 M N -0.024 119.612 119.600 0.060 0.000 2.562 193 M HA 0.482 4.962 4.480 0.000 0.000 0.281 193 M C -2.068 174.292 176.300 0.100 0.000 1.195 193 M CA -0.595 54.758 55.300 0.087 0.000 0.888 193 M CB 2.584 35.256 32.600 0.121 0.000 1.731 193 M HN 0.712 nan 8.290 nan 0.000 0.493 194 Q N 3.474 123.331 119.800 0.096 0.000 2.337 194 Q HA 0.702 5.042 4.340 0.000 0.000 0.270 194 Q C -2.076 174.003 176.000 0.131 0.000 1.043 194 Q CA -0.648 55.178 55.803 0.038 0.000 0.794 194 Q CB 1.913 30.643 28.738 -0.014 0.000 1.281 194 Q HN 0.560 nan 8.270 nan 0.000 0.446 195 F N 0.031 119.983 119.950 0.004 0.000 2.593 195 F HA 0.514 5.041 4.527 0.000 0.000 0.320 195 F C -0.412 175.391 175.800 0.005 0.000 1.060 195 F CA -1.192 56.812 58.000 0.006 0.000 0.940 195 F CB 1.151 40.156 39.000 0.009 0.000 1.268 195 F HN 0.340 nan 8.300 nan 0.000 0.475 196 D N 2.983 123.499 120.400 0.194 0.000 2.885 196 D HA 0.129 4.769 4.640 0.000 0.000 0.234 196 D C -0.278 176.079 176.300 0.096 0.000 1.129 196 D CA 0.316 54.363 54.000 0.079 0.000 0.991 196 D CB -0.104 40.745 40.800 0.083 0.000 1.137 196 D HN 0.282 nan 8.370 nan 0.000 0.459 197 R N 0.102 120.612 120.500 0.018 0.000 2.574 197 R HA 0.532 4.872 4.340 0.000 0.000 0.288 197 R C 0.291 176.526 176.300 -0.109 0.000 1.004 197 R CA -0.715 55.409 56.100 0.039 0.000 0.895 197 R CB 2.176 32.637 30.300 0.269 0.000 1.191 197 R HN 0.142 nan 8.270 nan 0.000 0.444 198 G N 0.985 109.713 108.800 -0.121 0.000 2.613 198 G HA2 0.454 4.414 3.960 0.000 0.000 0.303 198 G HA3 0.454 4.414 3.960 0.000 0.000 0.303 198 G C -0.632 174.190 174.900 -0.130 0.000 1.312 198 G CA -0.575 44.380 45.100 -0.241 0.000 1.036 198 G HN 0.448 nan 8.290 nan 0.000 0.513 199 Y N -1.419 118.926 120.300 0.076 0.000 2.511 199 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 199 Y C 1.145 177.154 175.900 0.181 0.000 1.257 199 Y CA -0.857 57.348 58.100 0.175 0.000 1.469 199 Y CB 0.448 39.053 38.460 0.243 0.000 1.353 199 Y HN 0.166 nan 8.280 nan 0.000 0.617 200 L N 1.474 123.004 121.223 0.512 0.000 2.567 200 L HA 0.159 4.499 4.340 0.000 0.000 0.225 200 L C 0.375 177.400 176.870 0.258 0.000 1.119 200 L CA 0.581 55.623 54.840 0.336 0.000 0.871 200 L CB -0.120 42.128 42.059 0.315 0.000 1.036 200 L HN 0.829 nan 8.230 nan 0.000 0.459 201 S N -2.798 113.038 115.700 0.227 0.000 2.541 201 S HA 0.420 4.890 4.470 0.000 0.000 0.271 201 S C -2.465 171.992 174.600 -0.238 0.000 1.133 201 S CA -1.115 57.045 58.200 -0.066 0.000 0.876 201 S CB 1.882 64.911 63.200 -0.285 0.000 1.105 201 S HN -0.274 nan 8.310 nan 0.000 0.470 202 P HA -0.040 nan 4.420 nan 0.000 0.221 202 P C 0.602 177.530 177.300 -0.621 0.000 1.145 202 P CA 1.010 63.727 63.100 -0.639 0.000 0.795 202 P CB -0.225 31.189 31.700 -0.477 0.000 0.775 203 Y N -2.047 118.007 120.300 -0.409 0.000 2.333 203 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 203 Y C 1.902 177.646 175.900 -0.261 0.000 1.144 203 Y CA 0.806 58.704 58.100 -0.337 0.000 1.228 203 Y CB -1.448 36.805 38.460 -0.345 0.000 0.985 203 Y HN -0.070 nan 8.280 nan 0.000 0.542 204 F N -0.137 119.787 119.950 -0.043 0.000 2.451 204 F HA -0.060 4.467 4.527 0.000 0.000 0.299 204 F C 1.020 176.752 175.800 -0.114 0.000 1.101 204 F CA -0.344 57.623 58.000 -0.056 0.000 1.436 204 F CB -1.191 37.789 39.000 -0.033 0.000 1.074 204 F HN -0.127 nan 8.300 nan 0.000 0.553 205 I N 2.459 122.981 120.570 -0.081 0.000 2.664 205 I HA -0.163 4.007 4.170 0.000 0.000 0.284 205 I C 1.009 177.115 176.117 -0.017 0.000 1.154 205 I CA 0.236 61.471 61.300 -0.107 0.000 1.402 205 I CB 0.197 38.063 38.000 -0.224 0.000 1.395 205 I HN 0.152 nan 8.210 nan 0.000 0.545 206 N N 5.461 124.166 118.700 0.009 0.000 2.282 206 N HA 0.010 4.750 4.740 0.000 0.000 0.185 206 N C 0.060 175.573 175.510 0.005 0.000 1.099 206 N CA 0.146 53.205 53.050 0.016 0.000 0.878 206 N CB 0.330 38.833 38.487 0.026 0.000 0.993 206 N HN 0.413 nan 8.380 nan 0.000 0.481 207 K N 1.212 121.612 120.400 -0.001 0.000 2.682 207 K HA 0.271 4.591 4.320 0.000 0.000 0.189 207 K C -2.030 174.566 176.600 -0.007 0.000 1.062 207 K CA -1.763 54.523 56.287 -0.001 0.000 0.997 207 K CB 1.769 34.272 32.500 0.005 0.000 1.405 207 K HN 0.011 nan 8.250 nan 0.000 0.588 208 P HA -0.181 nan 4.420 nan 0.000 0.224 208 P C 0.246 177.538 177.300 -0.014 0.000 1.142 208 P CA 1.187 64.275 63.100 -0.020 0.000 0.778 208 P CB 0.435 32.123 31.700 -0.021 0.000 0.764 209 E N -0.589 119.605 120.200 -0.009 0.000 2.107 209 E HA -0.066 4.284 4.350 0.000 0.000 0.191 209 E C 1.587 178.181 176.600 -0.009 0.000 0.982 209 E CA 1.404 57.798 56.400 -0.010 0.000 0.809 209 E CB -0.972 28.723 29.700 -0.008 0.000 0.756 209 E HN 0.226 nan 8.360 nan 0.000 0.459 210 T N -0.868 113.686 114.554 -0.001 0.000 3.086 210 T HA 0.231 4.581 4.350 0.000 0.000 0.250 210 T C 1.123 175.836 174.700 0.022 0.000 1.074 210 T CA 0.341 62.445 62.100 0.007 0.000 0.988 210 T CB 0.470 69.347 68.868 0.015 0.000 0.988 210 T HN 0.350 nan 8.240 nan 0.000 0.530 211 G N 1.822 110.631 108.800 0.015 0.000 2.341 211 G HA2 -0.048 3.912 3.960 0.000 0.000 0.292 211 G HA3 -0.048 3.912 3.960 0.000 0.000 0.292 211 G C 0.136 175.082 174.900 0.077 0.000 1.021 211 G CA 0.212 45.329 45.100 0.028 0.000 0.905 211 G HN 0.897 nan 8.290 nan 0.000 0.508 212 A N -1.479 121.374 122.820 0.055 0.000 2.387 212 A HA 0.928 5.248 4.320 0.000 0.000 0.303 212 A C -0.246 177.371 177.584 0.055 0.000 1.145 212 A CA -0.341 51.752 52.037 0.093 0.000 0.801 212 A CB 2.083 21.125 19.000 0.069 0.000 1.342 212 A HN 1.148 nan 8.150 nan 0.000 0.440 213 V N 0.945 120.913 119.914 0.089 0.000 2.417 213 V HA 0.503 4.623 4.120 0.000 0.000 0.291 213 V C -0.193 175.927 176.094 0.042 0.000 1.024 213 V CA -0.376 61.962 62.300 0.064 0.000 0.861 213 V CB 1.245 33.129 31.823 0.102 0.000 0.985 213 V HN 0.916 nan 8.190 nan 0.000 0.436 214 E N 4.306 124.520 120.200 0.023 0.000 2.224 214 E HA 0.696 5.046 4.350 0.000 0.000 0.265 214 E C -1.733 174.866 176.600 -0.001 0.000 0.878 214 E CA -0.607 55.799 56.400 0.009 0.000 0.759 214 E CB 1.880 31.583 29.700 0.006 0.000 1.164 214 E HN 0.597 nan 8.360 nan 0.000 0.414 215 L N 3.125 124.341 121.223 -0.010 0.000 2.386 215 L HA 0.491 4.831 4.340 0.000 0.000 0.271 215 L C -0.511 176.341 176.870 -0.030 0.000 0.993 215 L CA -0.767 54.061 54.840 -0.021 0.000 0.819 215 L CB 2.107 44.150 42.059 -0.026 0.000 1.294 215 L HN 0.455 nan 8.230 nan 0.000 0.414 216 E N 1.400 121.576 120.200 -0.039 0.000 2.158 216 E HA 0.321 4.671 4.350 0.000 0.000 0.271 216 E C -0.447 176.105 176.600 -0.081 0.000 0.911 216 E CA -0.558 55.813 56.400 -0.049 0.000 0.767 216 E CB 1.655 31.331 29.700 -0.039 0.000 1.120 216 E HN 0.606 nan 8.360 nan 0.000 0.405 217 S N 2.149 117.792 115.700 -0.095 0.000 3.550 217 S HA -0.125 4.345 4.470 0.000 0.000 0.372 217 S C -2.237 172.219 174.600 -0.240 0.000 0.966 217 S CA 0.261 58.369 58.200 -0.153 0.000 1.229 217 S CB -1.332 61.777 63.200 -0.152 0.000 0.917 217 S HN 0.468 nan 8.310 nan 0.000 0.496 218 P HA 0.552 nan 4.420 nan 0.000 0.282 218 P C -0.087 177.081 177.300 -0.220 0.000 1.259 218 P CA -0.739 62.253 63.100 -0.181 0.000 0.826 218 P CB 0.512 32.174 31.700 -0.064 0.000 1.064 219 F N 0.834 120.782 119.950 -0.004 0.000 2.389 219 F HA 0.327 4.854 4.527 0.000 0.000 0.337 219 F C 0.993 176.792 175.800 -0.002 0.000 1.112 219 F CA 0.017 58.016 58.000 -0.002 0.000 1.192 219 F CB 0.211 39.209 39.000 -0.004 0.000 1.185 219 F HN 0.051 nan 8.300 nan 0.000 0.552 220 I N 4.555 125.260 120.570 0.225 0.000 2.382 220 I HA 0.203 4.373 4.170 0.000 0.000 0.285 220 I C -0.975 175.199 176.117 0.094 0.000 1.007 220 I CA -0.828 60.546 61.300 0.124 0.000 1.142 220 I CB 1.417 39.475 38.000 0.096 0.000 1.289 220 I HN 0.285 nan 8.210 nan 0.000 0.453 221 L N 8.382 129.644 121.223 0.066 0.000 2.319 221 L HA 0.390 4.730 4.340 0.000 0.000 0.280 221 L C -0.758 176.129 176.870 0.028 0.000 1.099 221 L CA 0.243 55.103 54.840 0.034 0.000 0.828 221 L CB 0.502 42.573 42.059 0.020 0.000 1.150 221 L HN 0.462 nan 8.230 nan 0.000 0.442 222 L N 6.782 128.014 121.223 0.015 0.000 2.335 222 L HA 0.631 4.971 4.340 0.000 0.000 0.268 222 L C -0.012 176.856 176.870 -0.003 0.000 1.037 222 L CA -0.313 54.529 54.840 0.003 0.000 0.895 222 L CB 0.907 42.963 42.059 -0.005 0.000 1.266 222 L HN 0.777 nan 8.230 nan 0.000 0.439 223 A N 1.152 123.973 122.820 0.002 0.000 2.271 223 A HA 0.403 4.723 4.320 0.000 0.000 0.317 223 A C -0.301 177.283 177.584 0.000 0.000 1.245 223 A CA -0.459 51.579 52.037 0.002 0.000 0.857 223 A CB 0.703 19.708 19.000 0.009 0.000 1.175 223 A HN 0.627 nan 8.150 nan 0.000 0.512 224 D N 2.298 122.696 120.400 -0.004 0.000 2.896 224 D HA 0.374 5.014 4.640 0.000 0.000 0.240 224 D C -0.016 176.286 176.300 0.003 0.000 1.193 224 D CA 0.160 54.157 54.000 -0.005 0.000 0.983 224 D CB -0.586 40.207 40.800 -0.012 0.000 1.074 224 D HN 0.637 nan 8.370 nan 0.000 0.496 225 K N -1.052 119.354 120.400 0.011 0.000 2.772 225 K HA 0.285 4.605 4.320 0.000 0.000 0.292 225 K C -1.275 175.340 176.600 0.024 0.000 1.049 225 K CA -1.161 55.136 56.287 0.016 0.000 0.846 225 K CB 0.639 33.147 32.500 0.013 0.000 1.514 225 K HN -0.202 nan 8.250 nan 0.000 0.373 226 K N 1.260 121.676 120.400 0.027 0.000 2.276 226 K HA 0.349 4.669 4.320 0.000 0.000 0.283 226 K C -0.551 176.068 176.600 0.031 0.000 1.044 226 K CA -0.374 55.933 56.287 0.033 0.000 0.944 226 K CB 0.622 33.142 32.500 0.034 0.000 1.012 226 K HN 0.372 nan 8.250 nan 0.000 0.472 227 I N 2.569 123.161 120.570 0.038 0.000 2.306 227 I HA 0.043 4.213 4.170 0.000 0.000 0.288 227 I C 0.596 176.737 176.117 0.040 0.000 1.036 227 I CA 0.038 61.359 61.300 0.036 0.000 1.221 227 I CB 1.508 39.531 38.000 0.039 0.000 1.385 227 I HN 0.662 nan 8.210 nan 0.000 0.472 228 S N 3.547 119.267 115.700 0.033 0.000 2.545 228 S HA 0.187 4.658 4.470 0.000 0.000 0.232 228 S C 0.689 175.306 174.600 0.029 0.000 1.070 228 S CA -0.044 58.175 58.200 0.032 0.000 0.923 228 S CB 0.227 63.443 63.200 0.027 0.000 0.806 228 S HN 0.591 nan 8.310 nan 0.000 0.506 229 N N 1.778 120.493 118.700 0.025 0.000 2.456 229 N HA 0.292 5.032 4.740 0.000 0.000 0.288 229 N C 0.534 176.057 175.510 0.022 0.000 1.059 229 N CA -0.150 52.912 53.050 0.021 0.000 0.946 229 N CB 1.732 40.229 38.487 0.016 0.000 1.150 229 N HN 0.109 nan 8.380 nan 0.000 0.479 230 I N 2.477 123.061 120.570 0.022 0.000 2.315 230 I HA -0.213 3.957 4.170 0.000 0.000 0.248 230 I C 2.100 178.226 176.117 0.015 0.000 1.117 230 I CA 1.042 62.355 61.300 0.022 0.000 1.404 230 I CB 0.149 38.162 38.000 0.022 0.000 1.071 230 I HN 0.492 nan 8.210 nan 0.000 0.419 231 R N 0.849 121.356 120.500 0.012 0.000 2.159 231 R HA -0.284 4.056 4.340 0.000 0.000 0.249 231 R C 2.002 178.306 176.300 0.006 0.000 1.136 231 R CA 2.588 58.693 56.100 0.008 0.000 0.951 231 R CB -0.551 29.753 30.300 0.007 0.000 0.876 231 R HN 0.580 nan 8.270 nan 0.000 0.440 232 E N -0.333 119.871 120.200 0.007 0.000 2.118 232 E HA -0.195 4.155 4.350 0.000 0.000 0.195 232 E C 2.020 178.622 176.600 0.002 0.000 0.992 232 E CA 1.128 57.531 56.400 0.005 0.000 0.804 232 E CB -0.065 29.639 29.700 0.007 0.000 0.741 232 E HN 0.283 nan 8.360 nan 0.000 0.458 233 M N 0.394 119.998 119.600 0.007 0.000 2.236 233 M HA -0.022 4.458 4.480 0.000 0.000 0.266 233 M C 2.358 178.658 176.300 0.000 0.000 1.070 233 M CA 0.949 56.252 55.300 0.006 0.000 1.137 233 M CB -0.826 31.783 32.600 0.015 0.000 1.378 233 M HN 0.140 nan 8.290 nan 0.000 0.426 234 L N 0.645 121.870 121.223 0.002 0.000 2.040 234 L HA -0.281 4.059 4.340 0.000 0.000 0.228 234 L C -0.253 176.613 176.870 -0.007 0.000 1.092 234 L CA 2.177 57.017 54.840 0.000 0.000 0.805 234 L CB -2.621 39.439 42.059 0.001 0.000 0.905 234 L HN 0.193 nan 8.230 nan 0.000 0.443 235 P HA -0.121 nan 4.420 nan 0.000 0.216 235 P C 1.841 179.122 177.300 -0.032 0.000 1.150 235 P CA 1.495 64.583 63.100 -0.020 0.000 0.837 235 P CB -0.004 31.683 31.700 -0.020 0.000 0.786 236 V N 0.133 120.027 119.914 -0.033 0.000 2.453 236 V HA -0.170 3.950 4.120 0.000 0.000 0.247 236 V C 2.824 178.892 176.094 -0.044 0.000 1.048 236 V CA 1.297 63.566 62.300 -0.051 0.000 1.049 236 V CB -1.161 30.634 31.823 -0.046 0.000 0.672 236 V HN 0.003 nan 8.190 nan 0.000 0.457 237 L N -0.187 121.025 121.223 -0.019 0.000 2.056 237 L HA -0.181 4.159 4.340 0.000 0.000 0.207 237 L C 2.581 179.449 176.870 -0.002 0.000 1.078 237 L CA 1.728 56.566 54.840 -0.003 0.000 0.749 237 L CB -0.533 41.531 42.059 0.007 0.000 0.901 237 L HN 0.394 nan 8.230 nan 0.000 0.433 238 E N 0.048 120.243 120.200 -0.009 0.000 2.107 238 E HA -0.141 4.209 4.350 0.000 0.000 0.191 238 E C 2.287 178.879 176.600 -0.014 0.000 0.982 238 E CA 0.945 57.341 56.400 -0.006 0.000 0.809 238 E CB -0.141 29.555 29.700 -0.007 0.000 0.756 238 E HN 0.467 nan 8.360 nan 0.000 0.459 239 A N 1.006 123.804 122.820 -0.037 0.000 1.933 239 A HA -0.133 4.187 4.320 0.000 0.000 0.218 239 A C 2.463 180.006 177.584 -0.068 0.000 1.175 239 A CA 1.080 53.079 52.037 -0.063 0.000 0.628 239 A CB -0.520 18.419 19.000 -0.102 0.000 0.814 239 A HN 0.117 nan 8.150 nan 0.000 0.444 240 V N -0.217 119.663 119.914 -0.056 0.000 2.379 240 V HA -0.188 3.932 4.120 0.000 0.000 0.245 240 V C 3.034 179.183 176.094 0.093 0.000 1.044 240 V CA 1.642 63.960 62.300 0.030 0.000 1.036 240 V CB -1.269 30.596 31.823 0.069 0.000 0.664 240 V HN 0.600 nan 8.190 nan 0.000 0.453 241 A N -0.207 122.643 122.820 0.050 0.000 1.917 241 A HA -0.301 4.019 4.320 0.000 0.000 0.219 241 A C 2.334 179.946 177.584 0.048 0.000 1.182 241 A CA 2.292 54.357 52.037 0.046 0.000 0.633 241 A CB -0.503 18.513 19.000 0.027 0.000 0.819 241 A HN 0.513 nan 8.150 nan 0.000 0.448 242 K N -0.755 119.668 120.400 0.038 0.000 2.057 242 K HA -0.066 4.254 4.320 0.000 0.000 0.207 242 K C 2.092 178.727 176.600 0.060 0.000 1.049 242 K CA 1.106 57.414 56.287 0.036 0.000 0.931 242 K CB -0.290 32.222 32.500 0.019 0.000 0.714 242 K HN 0.448 nan 8.250 nan 0.000 0.440 243 A N 0.382 123.262 122.820 0.101 0.000 2.216 243 A HA 0.048 4.368 4.320 0.000 0.000 0.214 243 A C 1.328 178.985 177.584 0.122 0.000 1.160 243 A CA 1.066 53.196 52.037 0.154 0.000 0.725 243 A CB -0.627 18.574 19.000 0.334 0.000 0.784 243 A HN 0.481 nan 8.150 nan 0.000 0.472 244 G N -0.715 108.141 108.800 0.093 0.000 2.225 244 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 244 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 244 G C 0.133 175.059 174.900 0.044 0.000 1.024 244 G CA 0.986 46.121 45.100 0.058 0.000 0.784 244 G HN 0.633 nan 8.290 nan 0.000 0.507 245 K N 0.301 120.747 120.400 0.078 0.000 2.281 245 K HA 0.596 4.916 4.320 0.000 0.000 0.242 245 K C -2.291 174.337 176.600 0.047 0.000 0.971 245 K CA -2.054 54.233 56.287 0.001 0.000 0.834 245 K CB 2.347 34.736 32.500 -0.186 0.000 1.181 245 K HN 0.039 nan 8.250 nan 0.000 0.435 246 P HA 0.182 nan 4.420 nan 0.000 0.276 246 P C -1.304 176.027 177.300 0.052 0.000 1.244 246 P CA -0.596 62.515 63.100 0.018 0.000 0.801 246 P CB 0.704 32.395 31.700 -0.014 0.000 1.006 247 L N 2.223 123.475 121.223 0.049 0.000 2.356 247 L HA 0.485 4.825 4.340 0.000 0.000 0.277 247 L C -1.235 175.636 176.870 0.001 0.000 0.996 247 L CA -0.983 53.899 54.840 0.070 0.000 0.822 247 L CB 1.388 43.495 42.059 0.079 0.000 1.256 247 L HN 0.152 nan 8.230 nan 0.000 0.413 248 L N 6.436 127.671 121.223 0.020 0.000 2.257 248 L HA 0.539 4.879 4.340 0.000 0.000 0.290 248 L C -0.881 175.997 176.870 0.014 0.000 1.044 248 L CA -0.114 54.722 54.840 -0.007 0.000 0.810 248 L CB 0.751 42.823 42.059 0.021 0.000 1.193 248 L HN 0.426 nan 8.230 nan 0.000 0.425 249 I N 7.208 127.768 120.570 -0.016 0.000 2.301 249 I HA 0.216 4.386 4.170 0.000 0.000 0.292 249 I C 0.107 176.250 176.117 0.044 0.000 1.046 249 I CA -0.096 61.212 61.300 0.012 0.000 1.282 249 I CB 0.534 38.535 38.000 0.001 0.000 1.409 249 I HN 0.539 nan 8.210 nan 0.000 0.484 250 I N 6.276 126.880 120.570 0.058 0.000 2.361 250 I HA 0.454 4.624 4.170 0.000 0.000 0.282 250 I C 0.502 176.642 176.117 0.039 0.000 1.075 250 I CA -0.217 61.127 61.300 0.072 0.000 1.205 250 I CB 0.817 38.858 38.000 0.070 0.000 1.406 250 I HN 0.619 nan 8.210 nan 0.000 0.481 251 A N 4.414 127.264 122.820 0.049 0.000 2.309 251 A HA 0.402 4.722 4.320 0.000 0.000 0.317 251 A C 1.088 178.696 177.584 0.040 0.000 1.134 251 A CA -0.539 51.520 52.037 0.037 0.000 0.866 251 A CB 1.198 20.223 19.000 0.042 0.000 1.329 251 A HN 0.714 nan 8.150 nan 0.000 0.477 252 E N -0.743 119.477 120.200 0.033 0.000 2.160 252 E HA -0.160 4.190 4.350 0.000 0.000 0.195 252 E C -0.453 176.180 176.600 0.056 0.000 0.991 252 E CA 1.624 58.048 56.400 0.040 0.000 0.810 252 E CB 0.133 29.854 29.700 0.035 0.000 0.742 252 E HN 0.628 nan 8.360 nan 0.000 0.466 253 D N -2.187 118.248 120.400 0.058 0.000 2.766 253 D HA 0.133 4.773 4.640 0.000 0.000 0.244 253 D C -1.954 174.389 176.300 0.071 0.000 1.198 253 D CA -0.498 53.543 54.000 0.068 0.000 0.739 253 D CB 1.844 42.681 40.800 0.061 0.000 1.379 253 D HN -0.145 nan 8.370 nan 0.000 0.437 254 V N 2.522 122.489 119.914 0.088 0.000 2.349 254 V HA 0.462 4.582 4.120 0.000 0.000 0.284 254 V C 0.086 176.235 176.094 0.092 0.000 1.014 254 V CA -0.633 61.723 62.300 0.093 0.000 0.826 254 V CB 1.303 33.199 31.823 0.121 0.000 1.009 254 V HN 0.420 nan 8.190 nan 0.000 0.431 255 E N 2.418 122.661 120.200 0.072 0.000 2.254 255 E HA 0.561 4.911 4.350 0.000 0.000 0.261 255 E C 1.330 177.965 176.600 0.058 0.000 1.051 255 E CA -0.038 56.398 56.400 0.061 0.000 0.902 255 E CB 1.490 31.218 29.700 0.047 0.000 1.168 255 E HN 0.693 nan 8.360 nan 0.000 0.423 256 G N 1.574 110.403 108.800 0.048 0.000 3.903 256 G HA2 -0.472 3.488 3.960 0.000 0.000 0.260 256 G HA3 -0.472 3.488 3.960 0.000 0.000 0.260 256 G C 1.244 176.167 174.900 0.039 0.000 0.882 256 G CA 1.389 46.513 45.100 0.040 0.000 0.749 256 G HN 0.691 nan 8.290 nan 0.000 1.415 257 E N 0.932 121.151 120.200 0.032 0.000 2.068 257 E HA -0.242 4.108 4.350 0.000 0.000 0.207 257 E C 2.998 179.621 176.600 0.038 0.000 1.032 257 E CA 2.235 58.652 56.400 0.029 0.000 0.839 257 E CB -0.690 29.024 29.700 0.024 0.000 0.758 257 E HN 0.526 nan 8.360 nan 0.000 0.457 258 A N 0.707 123.556 122.820 0.047 0.000 1.898 258 A HA -0.139 4.181 4.320 0.000 0.000 0.216 258 A C 2.251 179.885 177.584 0.085 0.000 1.181 258 A CA 1.297 53.369 52.037 0.058 0.000 0.620 258 A CB -0.622 18.412 19.000 0.056 0.000 0.819 258 A HN 0.315 nan 8.150 nan 0.000 0.442 259 L N -0.076 121.205 121.223 0.098 0.000 1.994 259 L HA -0.072 4.268 4.340 0.000 0.000 0.208 259 L C 2.745 179.677 176.870 0.102 0.000 1.071 259 L CA 2.223 57.147 54.840 0.140 0.000 0.745 259 L CB -0.822 41.316 42.059 0.132 0.000 0.892 259 L HN 0.352 nan 8.230 nan 0.000 0.431 260 A N -1.622 121.231 122.820 0.055 0.000 1.927 260 A HA -0.279 4.041 4.320 0.000 0.000 0.220 260 A C 2.275 179.868 177.584 0.014 0.000 1.185 260 A CA 2.620 54.668 52.037 0.017 0.000 0.639 260 A CB -1.300 17.706 19.000 0.009 0.000 0.820 260 A HN 0.558 nan 8.150 nan 0.000 0.451 261 T N 0.275 114.851 114.554 0.037 0.000 2.770 261 T HA -0.025 4.325 4.350 0.000 0.000 0.263 261 T C 1.812 176.551 174.700 0.065 0.000 1.039 261 T CA 1.341 63.463 62.100 0.036 0.000 1.142 261 T CB -0.373 68.516 68.868 0.036 0.000 0.868 261 T HN 0.386 nan 8.240 nan 0.000 0.435 262 L N 0.865 122.158 121.223 0.116 0.000 2.079 262 L HA -0.104 4.236 4.340 0.000 0.000 0.210 262 L C 2.639 179.659 176.870 0.250 0.000 1.081 262 L CA 0.874 55.831 54.840 0.194 0.000 0.752 262 L CB -0.807 41.415 42.059 0.272 0.000 0.896 262 L HN 0.151 nan 8.230 nan 0.000 0.433 263 V N -0.673 119.328 119.914 0.145 0.000 2.261 263 V HA -0.234 3.886 4.120 0.000 0.000 0.246 263 V C 2.405 178.464 176.094 -0.058 0.000 1.047 263 V CA 1.584 63.870 62.300 -0.023 0.000 1.015 263 V CB -0.218 31.505 31.823 -0.167 0.000 0.642 263 V HN 0.196 nan 8.190 nan 0.000 0.446 264 V N 0.479 120.358 119.914 -0.059 0.000 2.490 264 V HA -0.249 3.871 4.120 0.000 0.000 0.250 264 V C 1.955 178.036 176.094 -0.021 0.000 1.061 264 V CA 2.297 64.556 62.300 -0.068 0.000 1.064 264 V CB -0.976 30.812 31.823 -0.057 0.000 0.670 264 V HN 0.629 nan 8.190 nan 0.000 0.461 265 N N -0.017 118.696 118.700 0.021 0.000 2.395 265 N HA -0.097 4.643 4.740 0.000 0.000 0.175 265 N C 1.842 177.381 175.510 0.049 0.000 1.029 265 N CA 1.294 54.364 53.050 0.032 0.000 0.897 265 N CB 0.044 38.554 38.487 0.040 0.000 0.991 265 N HN 0.637 nan 8.380 nan 0.000 0.441 266 T N -1.455 113.152 114.554 0.088 0.000 3.088 266 T HA 0.058 4.408 4.350 0.000 0.000 0.259 266 T C 1.708 176.449 174.700 0.068 0.000 1.122 266 T CA 0.268 62.430 62.100 0.102 0.000 1.095 266 T CB 0.048 69.034 68.868 0.196 0.000 0.930 266 T HN -0.025 nan 8.240 nan 0.000 0.508 267 M N 1.250 120.866 119.600 0.028 0.000 2.200 267 M HA 0.248 4.728 4.480 0.000 0.000 0.265 267 M C 1.960 178.252 176.300 -0.013 0.000 1.066 267 M CA 1.251 56.542 55.300 -0.015 0.000 1.127 267 M CB -0.116 32.433 32.600 -0.084 0.000 1.379 267 M HN 0.073 nan 8.290 nan 0.000 0.420 268 R N -0.807 119.688 120.500 -0.008 0.000 2.356 268 R HA 0.327 4.667 4.340 0.000 0.000 0.234 268 R C 1.182 177.484 176.300 0.002 0.000 0.929 268 R CA 0.549 56.644 56.100 -0.008 0.000 1.084 268 R CB -0.192 30.102 30.300 -0.011 0.000 1.105 268 R HN 0.581 nan 8.270 nan 0.000 0.515 269 G N 1.466 110.272 108.800 0.011 0.000 2.257 269 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 269 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 269 G C 0.978 175.889 174.900 0.017 0.000 0.984 269 G CA 0.640 45.749 45.100 0.015 0.000 0.626 269 G HN 0.324 nan 8.290 nan 0.000 0.540 270 I N -0.230 120.350 120.570 0.016 0.000 2.094 270 I HA -0.195 3.975 4.170 0.000 0.000 0.236 270 I C 1.250 177.381 176.117 0.023 0.000 1.016 270 I CA 2.155 63.466 61.300 0.017 0.000 1.294 270 I CB -0.591 37.419 38.000 0.016 0.000 1.006 270 I HN 0.167 nan 8.210 nan 0.000 0.397 271 V N -0.127 119.805 119.914 0.030 0.000 2.789 271 V HA 0.281 4.401 4.120 0.000 0.000 0.311 271 V C -0.685 175.432 176.094 0.037 0.000 1.073 271 V CA -1.024 61.296 62.300 0.033 0.000 0.921 271 V CB 1.875 33.719 31.823 0.034 0.000 1.009 271 V HN 0.094 nan 8.190 nan 0.000 0.426 272 K N 2.752 123.171 120.400 0.031 0.000 2.231 272 K HA 0.587 4.908 4.320 0.000 0.000 0.275 272 K C -0.857 175.742 176.600 -0.002 0.000 1.105 272 K CA 0.065 56.367 56.287 0.024 0.000 0.931 272 K CB 0.905 33.415 32.500 0.017 0.000 1.296 272 K HN 0.482 nan 8.250 nan 0.000 0.446 273 V N 1.597 121.498 119.914 -0.023 0.000 2.656 273 V HA 0.800 4.920 4.120 0.000 0.000 0.307 273 V C -0.598 175.269 176.094 -0.378 0.000 1.051 273 V CA -1.110 61.122 62.300 -0.113 0.000 0.893 273 V CB 1.872 33.662 31.823 -0.056 0.000 0.999 273 V HN 0.687 nan 8.190 nan 0.000 0.426 274 A N 3.215 125.731 122.820 -0.507 0.000 2.414 274 A HA 0.990 5.310 4.320 0.000 0.000 0.306 274 A C -0.419 176.799 177.584 -0.610 0.000 1.054 274 A CA -0.348 51.084 52.037 -1.009 0.000 0.724 274 A CB 1.808 20.498 19.000 -0.517 0.000 1.267 274 A HN 1.447 nan 8.150 nan 0.000 0.418 275 A N 1.170 123.607 122.820 -0.639 0.000 2.342 275 A HA 0.796 5.116 4.320 0.000 0.000 0.323 275 A C -0.258 177.376 177.584 0.083 0.000 1.125 275 A CA -0.168 51.803 52.037 -0.110 0.000 0.785 275 A CB 1.077 20.098 19.000 0.035 0.000 1.221 275 A HN 2.226 nan 8.150 nan 0.000 0.463 276 V N -0.339 119.639 119.914 0.106 0.000 2.962 276 V HA 0.617 4.737 4.120 0.000 0.000 0.313 276 V C -0.328 175.864 176.094 0.163 0.000 1.099 276 V CA -1.246 61.148 62.300 0.158 0.000 0.971 276 V CB 1.498 33.423 31.823 0.171 0.000 1.028 276 V HN 0.860 nan 8.190 nan 0.000 0.430 277 K N 1.887 122.383 120.400 0.161 0.000 2.319 277 K HA 0.585 4.905 4.320 0.000 0.000 0.265 277 K C 0.398 177.092 176.600 0.157 0.000 1.000 277 K CA 0.346 56.715 56.287 0.137 0.000 0.943 277 K CB 1.033 33.604 32.500 0.118 0.000 0.950 277 K HN 1.099 nan 8.250 nan 0.000 0.485 278 A N 3.852 126.714 122.820 0.071 0.000 2.371 278 A HA 0.278 4.598 4.320 0.000 0.000 0.257 278 A C -2.099 175.469 177.584 -0.027 0.000 1.089 278 A CA -1.321 50.696 52.037 -0.034 0.000 0.794 278 A CB -0.221 18.747 19.000 -0.054 0.000 1.029 278 A HN 0.438 nan 8.150 nan 0.000 0.488 279 P HA 0.379 nan 4.420 nan 0.000 0.272 279 P C 0.692 177.996 177.300 0.007 0.000 1.223 279 P CA 1.437 64.512 63.100 -0.042 0.000 0.784 279 P CB 0.501 32.080 31.700 -0.201 0.000 0.923 280 G N 1.520 110.378 108.800 0.097 0.000 2.750 280 G HA2 -0.035 3.925 3.960 0.000 0.000 0.228 280 G HA3 -0.035 3.925 3.960 0.000 0.000 0.228 280 G C -0.853 174.192 174.900 0.242 0.000 1.367 280 G CA -0.040 45.152 45.100 0.154 0.000 0.871 280 G HN 0.728 nan 8.290 nan 0.000 0.560 281 F N -1.936 118.027 119.950 0.022 0.000 2.643 281 F HA 0.836 5.363 4.527 0.000 0.000 0.314 281 F C 1.060 176.873 175.800 0.022 0.000 1.096 281 F CA 0.186 58.199 58.000 0.021 0.000 0.953 281 F CB 1.025 40.042 39.000 0.028 0.000 1.345 281 F HN 2.456 nan 8.300 nan 0.000 0.468 282 G N 1.548 110.325 108.800 -0.039 0.000 2.611 282 G HA2 -0.332 3.628 3.960 0.000 0.000 0.301 282 G HA3 -0.332 3.628 3.960 0.000 0.000 0.301 282 G C 0.431 175.247 174.900 -0.141 0.000 1.233 282 G CA 0.758 45.782 45.100 -0.127 0.000 0.993 282 G HN 0.847 nan 8.290 nan 0.000 0.553 283 D N 1.168 121.467 120.400 -0.168 0.000 2.078 283 D HA -0.102 4.538 4.640 0.000 0.000 0.193 283 D C 2.510 178.736 176.300 -0.123 0.000 0.990 283 D CA 1.895 55.825 54.000 -0.117 0.000 0.827 283 D CB -0.384 40.357 40.800 -0.099 0.000 0.975 283 D HN 0.716 nan 8.370 nan 0.000 0.451 284 R N 1.216 121.616 120.500 -0.167 0.000 2.249 284 R HA -0.063 4.277 4.340 0.000 0.000 0.230 284 R C 2.081 178.313 176.300 -0.114 0.000 1.121 284 R CA 0.959 56.977 56.100 -0.137 0.000 0.997 284 R CB -0.445 29.764 30.300 -0.152 0.000 0.867 284 R HN 0.107 nan 8.270 nan 0.000 0.465 285 R N 1.662 122.095 120.500 -0.112 0.000 2.066 285 R HA -0.104 4.236 4.340 0.000 0.000 0.232 285 R C 1.441 177.698 176.300 -0.072 0.000 1.131 285 R CA 1.847 57.903 56.100 -0.073 0.000 0.955 285 R CB -0.045 30.235 30.300 -0.034 0.000 0.851 285 R HN 0.299 nan 8.270 nan 0.000 0.432 286 K N 0.166 120.529 120.400 -0.063 0.000 2.026 286 K HA -0.086 4.234 4.320 0.000 0.000 0.208 286 K C 2.165 178.728 176.600 -0.061 0.000 1.048 286 K CA 1.528 57.783 56.287 -0.054 0.000 0.929 286 K CB -0.235 32.239 32.500 -0.043 0.000 0.713 286 K HN 0.227 nan 8.250 nan 0.000 0.439 287 A N 1.239 124.020 122.820 -0.064 0.000 1.940 287 A HA -0.180 4.140 4.320 0.000 0.000 0.219 287 A C 2.137 179.678 177.584 -0.072 0.000 1.176 287 A CA 1.649 53.648 52.037 -0.063 0.000 0.631 287 A CB -0.485 18.477 19.000 -0.064 0.000 0.814 287 A HN 0.209 nan 8.150 nan 0.000 0.446 288 M N -1.149 118.398 119.600 -0.089 0.000 2.200 288 M HA 0.018 4.498 4.480 0.000 0.000 0.265 288 M C 2.198 178.415 176.300 -0.139 0.000 1.066 288 M CA 0.982 56.214 55.300 -0.113 0.000 1.127 288 M CB -0.342 32.181 32.600 -0.128 0.000 1.379 288 M HN 0.420 nan 8.290 nan 0.000 0.420 289 L N 0.225 121.370 121.223 -0.129 0.000 2.043 289 L HA -0.288 4.052 4.340 0.000 0.000 0.212 289 L C 2.651 179.468 176.870 -0.087 0.000 1.075 289 L CA 1.537 56.304 54.840 -0.123 0.000 0.752 289 L CB -0.342 41.665 42.059 -0.087 0.000 0.891 289 L HN 0.330 nan 8.230 nan 0.000 0.432 290 Q N 0.121 119.880 119.800 -0.067 0.000 2.124 290 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 290 Q C 1.678 177.650 176.000 -0.046 0.000 0.977 290 Q CA 1.899 57.673 55.803 -0.048 0.000 0.850 290 Q CB -0.205 28.508 28.738 -0.041 0.000 0.901 290 Q HN 0.437 nan 8.270 nan 0.000 0.429 291 D N -0.362 120.004 120.400 -0.057 0.000 2.149 291 D HA -0.155 4.485 4.640 0.000 0.000 0.198 291 D C 1.804 178.081 176.300 -0.037 0.000 0.990 291 D CA 1.236 55.209 54.000 -0.045 0.000 0.839 291 D CB -0.121 40.648 40.800 -0.051 0.000 0.948 291 D HN 0.390 nan 8.370 nan 0.000 0.460 292 I N 0.963 121.497 120.570 -0.059 0.000 2.286 292 I HA -0.192 3.978 4.170 0.000 0.000 0.245 292 I C 2.519 178.630 176.117 -0.011 0.000 1.104 292 I CA 0.763 62.041 61.300 -0.038 0.000 1.397 292 I CB -0.225 37.724 38.000 -0.085 0.000 1.072 292 I HN -0.090 nan 8.210 nan 0.000 0.417 293 A N 0.721 123.529 122.820 -0.020 0.000 1.873 293 A HA -0.265 4.055 4.320 0.000 0.000 0.218 293 A C 2.397 179.982 177.584 0.002 0.000 1.193 293 A CA 2.792 54.825 52.037 -0.006 0.000 0.629 293 A CB -1.318 17.674 19.000 -0.013 0.000 0.826 293 A HN 0.382 nan 8.150 nan 0.000 0.447 294 T N 0.241 114.792 114.554 -0.005 0.000 2.699 294 T HA -0.148 4.202 4.350 0.000 0.000 0.268 294 T C 1.802 176.506 174.700 0.006 0.000 1.036 294 T CA 1.385 63.484 62.100 -0.002 0.000 1.147 294 T CB -0.305 68.558 68.868 -0.008 0.000 0.862 294 T HN 0.301 nan 8.240 nan 0.000 0.446 295 L N 1.611 122.839 121.223 0.008 0.000 2.093 295 L HA -0.031 4.309 4.340 0.000 0.000 0.208 295 L C 2.302 179.185 176.870 0.022 0.000 1.085 295 L CA 2.175 57.024 54.840 0.016 0.000 0.755 295 L CB -1.134 40.938 42.059 0.022 0.000 0.904 295 L HN 0.463 nan 8.230 nan 0.000 0.435 296 T N -4.600 109.970 114.554 0.027 0.000 3.054 296 T HA 0.277 4.627 4.350 0.000 0.000 0.255 296 T C 1.239 175.963 174.700 0.040 0.000 1.035 296 T CA 0.374 62.496 62.100 0.036 0.000 0.941 296 T CB 0.189 69.086 68.868 0.047 0.000 1.026 296 T HN 0.476 nan 8.240 nan 0.000 0.533 297 G N 0.604 109.422 108.800 0.030 0.000 2.198 297 G HA2 -0.042 3.918 3.960 0.000 0.000 0.260 297 G HA3 -0.042 3.918 3.960 0.000 0.000 0.260 297 G C 0.421 175.342 174.900 0.035 0.000 1.025 297 G CA -0.119 44.999 45.100 0.030 0.000 0.769 297 G HN 1.031 nan 8.290 nan 0.000 0.507 298 G N -1.636 107.183 108.800 0.032 0.000 2.557 298 G HA2 0.728 4.688 3.960 0.000 0.000 0.302 298 G HA3 0.728 4.688 3.960 0.000 0.000 0.302 298 G C -0.351 174.555 174.900 0.011 0.000 1.311 298 G CA 0.278 45.395 45.100 0.028 0.000 1.030 298 G HN 0.700 nan 8.290 nan 0.000 0.509 299 T N 0.059 114.615 114.554 0.004 0.000 2.881 299 T HA 0.369 4.719 4.350 0.000 0.000 0.291 299 T C -0.139 174.556 174.700 -0.008 0.000 0.990 299 T CA -0.314 61.784 62.100 -0.004 0.000 0.976 299 T CB 1.673 70.537 68.868 -0.007 0.000 0.970 299 T HN 0.355 nan 8.240 nan 0.000 0.438 300 V N 4.744 124.651 119.914 -0.011 0.000 2.540 300 V HA 0.145 4.265 4.120 0.000 0.000 0.297 300 V C 0.467 176.553 176.094 -0.012 0.000 1.024 300 V CA 0.050 62.341 62.300 -0.014 0.000 1.105 300 V CB -0.098 31.713 31.823 -0.020 0.000 0.938 300 V HN 0.765 nan 8.190 nan 0.000 0.482 301 I N 5.728 126.292 120.570 -0.011 0.000 2.276 301 I HA 0.232 4.402 4.170 0.000 0.000 0.290 301 I C 0.496 176.608 176.117 -0.008 0.000 1.109 301 I CA 0.183 61.477 61.300 -0.010 0.000 1.229 301 I CB 0.399 38.394 38.000 -0.010 0.000 1.452 301 I HN 0.705 nan 8.210 nan 0.000 0.497 302 S N 2.811 118.506 115.700 -0.008 0.000 2.509 302 S HA 0.384 4.854 4.470 0.000 0.000 0.297 302 S C 0.572 175.170 174.600 -0.005 0.000 1.118 302 S CA -0.853 57.343 58.200 -0.007 0.000 1.074 302 S CB 2.153 65.347 63.200 -0.009 0.000 1.038 302 S HN 0.540 nan 8.310 nan 0.000 0.498 303 E N 1.073 121.272 120.200 -0.002 0.000 2.347 303 E HA -0.102 4.248 4.350 0.000 0.000 0.196 303 E C 1.211 177.810 176.600 -0.002 0.000 1.008 303 E CA 0.643 57.042 56.400 -0.001 0.000 0.852 303 E CB -0.003 29.698 29.700 0.002 0.000 0.783 303 E HN 0.788 nan 8.360 nan 0.000 0.505 304 E N 0.524 120.723 120.200 -0.003 0.000 2.150 304 E HA -0.133 4.217 4.350 0.000 0.000 0.193 304 E C 1.567 178.164 176.600 -0.005 0.000 0.985 304 E CA 0.788 57.185 56.400 -0.004 0.000 0.814 304 E CB 0.004 29.701 29.700 -0.005 0.000 0.752 304 E HN 0.323 nan 8.360 nan 0.000 0.466 305 I N 0.136 120.702 120.570 -0.006 0.000 3.812 305 I HA 0.136 4.306 4.170 0.000 0.000 0.320 305 I C 0.977 177.091 176.117 -0.005 0.000 1.276 305 I CA 0.124 61.420 61.300 -0.006 0.000 1.164 305 I CB -0.088 37.907 38.000 -0.008 0.000 1.009 305 I HN 0.121 nan 8.210 nan 0.000 0.431 306 G N 1.946 110.743 108.800 -0.004 0.000 2.225 306 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 306 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 306 G C 0.067 174.964 174.900 -0.005 0.000 1.060 306 G CA -0.098 45.000 45.100 -0.004 0.000 0.833 306 G HN 0.344 nan 8.290 nan 0.000 0.498 307 M N 0.014 119.611 119.600 -0.006 0.000 2.300 307 M HA 0.504 4.984 4.480 0.000 0.000 0.348 307 M C 0.321 176.617 176.300 -0.006 0.000 1.151 307 M CA -0.304 54.992 55.300 -0.007 0.000 1.046 307 M CB 1.417 34.012 32.600 -0.009 0.000 1.647 307 M HN 0.244 nan 8.290 nan 0.000 0.451 308 E N 1.787 121.983 120.200 -0.007 0.000 2.212 308 E HA 0.328 4.678 4.350 0.000 0.000 0.270 308 E C 0.244 176.838 176.600 -0.009 0.000 0.956 308 E CA -0.585 55.812 56.400 -0.006 0.000 0.825 308 E CB 2.018 31.715 29.700 -0.006 0.000 1.167 308 E HN 0.661 nan 8.360 nan 0.000 0.400 309 L N 1.351 122.570 121.223 -0.007 0.000 2.291 309 L HA -0.123 4.217 4.340 0.000 0.000 0.214 309 L C 1.596 178.458 176.870 -0.014 0.000 1.120 309 L CA 0.891 55.725 54.840 -0.010 0.000 0.799 309 L CB -0.178 41.878 42.059 -0.004 0.000 0.925 309 L HN 0.539 nan 8.230 nan 0.000 0.446 310 E N 0.560 120.753 120.200 -0.011 0.000 2.106 310 E HA -0.135 4.215 4.350 0.000 0.000 0.192 310 E C 0.905 177.495 176.600 -0.018 0.000 0.984 310 E CA 1.003 57.395 56.400 -0.013 0.000 0.806 310 E CB 0.022 29.717 29.700 -0.009 0.000 0.750 310 E HN 0.268 nan 8.360 nan 0.000 0.458 311 K N 0.417 120.806 120.400 -0.017 0.000 3.141 311 K HA 0.450 4.770 4.320 0.000 0.000 0.248 311 K C -0.864 175.721 176.600 -0.025 0.000 1.282 311 K CA -0.257 56.018 56.287 -0.020 0.000 1.251 311 K CB 0.946 33.437 32.500 -0.015 0.000 1.533 311 K HN -0.021 nan 8.250 nan 0.000 0.409 312 A N 0.916 123.716 122.820 -0.033 0.000 2.374 312 A HA 0.526 4.846 4.320 0.000 0.000 0.305 312 A C -0.018 177.529 177.584 -0.061 0.000 1.053 312 A CA -0.651 51.361 52.037 -0.043 0.000 0.726 312 A CB 1.004 19.980 19.000 -0.040 0.000 1.229 312 A HN 0.268 nan 8.150 nan 0.000 0.431 313 T N -0.374 114.136 114.554 -0.074 0.000 2.919 313 T HA 0.548 4.898 4.350 0.000 0.000 0.282 313 T C 1.096 175.702 174.700 -0.157 0.000 1.020 313 T CA -0.739 61.301 62.100 -0.100 0.000 0.994 313 T CB 0.474 69.296 68.868 -0.077 0.000 1.180 313 T HN 0.352 nan 8.240 nan 0.000 0.566 314 L N -0.010 121.081 121.223 -0.220 0.000 2.261 314 L HA -0.054 4.286 4.340 0.000 0.000 0.216 314 L C 2.828 179.547 176.870 -0.253 0.000 1.114 314 L CA 1.526 56.132 54.840 -0.390 0.000 0.777 314 L CB -0.534 41.261 42.059 -0.439 0.000 0.910 314 L HN 0.860 nan 8.230 nan 0.000 0.440 315 E N 0.170 120.295 120.200 -0.125 0.000 2.152 315 E HA -0.203 4.147 4.350 0.000 0.000 0.192 315 E C 1.502 178.079 176.600 -0.038 0.000 0.983 315 E CA 0.940 57.307 56.400 -0.054 0.000 0.818 315 E CB 0.213 29.892 29.700 -0.035 0.000 0.758 315 E HN 0.444 nan 8.360 nan 0.000 0.467 316 D N 0.225 120.592 120.400 -0.056 0.000 2.144 316 D HA -0.093 4.547 4.640 0.000 0.000 0.200 316 D C 0.254 176.542 176.300 -0.021 0.000 0.978 316 D CA 0.482 54.461 54.000 -0.036 0.000 0.833 316 D CB 0.023 40.798 40.800 -0.042 0.000 0.961 316 D HN 0.136 nan 8.370 nan 0.000 0.470 317 L N 0.983 122.180 121.223 -0.044 0.000 2.426 317 L HA 0.248 4.588 4.340 0.000 0.000 0.271 317 L C 1.451 178.384 176.870 0.105 0.000 1.169 317 L CA 0.096 54.944 54.840 0.013 0.000 0.836 317 L CB 0.570 42.595 42.059 -0.057 0.000 1.112 317 L HN -0.159 nan 8.230 nan 0.000 0.465 318 G N 1.709 110.580 108.800 0.118 0.000 2.588 318 G HA2 0.497 4.457 3.960 0.000 0.000 0.281 318 G HA3 0.497 4.457 3.960 0.000 0.000 0.281 318 G C -0.867 174.138 174.900 0.175 0.000 1.236 318 G CA -0.222 44.951 45.100 0.121 0.000 0.969 318 G HN 0.567 nan 8.290 nan 0.000 0.504 319 Q N -2.005 117.855 119.800 0.100 0.000 2.472 319 Q HA 0.573 4.913 4.340 0.000 0.000 0.281 319 Q C -1.294 174.707 176.000 0.002 0.000 0.997 319 Q CA -0.720 55.105 55.803 0.037 0.000 0.828 319 Q CB 2.293 31.038 28.738 0.011 0.000 1.443 319 Q HN 1.041 nan 8.270 nan 0.000 0.390 320 A N 1.550 124.349 122.820 -0.036 0.000 2.612 320 A HA 0.407 4.727 4.320 0.000 0.000 0.293 320 A C -0.544 177.010 177.584 -0.051 0.000 1.075 320 A CA -0.597 51.425 52.037 -0.025 0.000 0.680 320 A CB 1.489 20.489 19.000 -0.000 0.000 1.279 320 A HN 0.758 nan 8.150 nan 0.000 0.411 321 K N -0.440 119.937 120.400 -0.037 0.000 2.097 321 K HA -0.043 4.277 4.320 0.000 0.000 0.206 321 K C 0.616 177.191 176.600 -0.041 0.000 1.049 321 K CA 1.312 57.573 56.287 -0.043 0.000 0.933 321 K CB 0.102 32.585 32.500 -0.029 0.000 0.717 321 K HN 0.525 nan 8.250 nan 0.000 0.442 322 R N 0.020 120.503 120.500 -0.029 0.000 2.561 322 R HA 0.167 4.507 4.340 0.000 0.000 0.266 322 R C -1.780 174.511 176.300 -0.015 0.000 1.091 322 R CA -0.451 55.635 56.100 -0.023 0.000 0.927 322 R CB 1.977 32.267 30.300 -0.018 0.000 1.240 322 R HN -0.048 nan 8.270 nan 0.000 0.449 323 V N 0.886 120.791 119.914 -0.015 0.000 2.735 323 V HA 0.835 4.955 4.120 0.000 0.000 0.310 323 V C -1.076 175.009 176.094 -0.014 0.000 1.061 323 V CA -0.631 61.662 62.300 -0.012 0.000 0.913 323 V CB 2.088 33.909 31.823 -0.003 0.000 1.005 323 V HN 0.405 nan 8.190 nan 0.000 0.428 324 V N 6.154 126.054 119.914 -0.023 0.000 2.540 324 V HA 0.608 4.728 4.120 0.000 0.000 0.302 324 V C -0.166 175.912 176.094 -0.027 0.000 1.035 324 V CA -0.411 61.882 62.300 -0.013 0.000 0.873 324 V CB 1.615 33.431 31.823 -0.010 0.000 0.992 324 V HN 1.055 nan 8.190 nan 0.000 0.428 325 I N 1.544 122.125 120.570 0.019 0.000 2.447 325 I HA 0.652 4.822 4.170 0.000 0.000 0.287 325 I C -0.609 175.585 176.117 0.128 0.000 1.023 325 I CA -0.439 60.879 61.300 0.029 0.000 1.083 325 I CB 1.983 40.008 38.000 0.042 0.000 1.245 325 I HN 0.450 nan 8.210 nan 0.000 0.434 326 N N 5.272 123.985 118.700 0.022 0.000 2.443 326 N HA 0.177 4.917 4.740 0.000 0.000 0.294 326 N C 0.763 176.122 175.510 -0.252 0.000 1.289 326 N CA -0.499 52.567 53.050 0.026 0.000 0.966 326 N CB 0.752 39.217 38.487 -0.037 0.000 1.122 326 N HN 0.669 nan 8.380 nan 0.000 0.569 327 K N 0.077 120.305 120.400 -0.286 0.000 2.152 327 K HA -0.179 4.141 4.320 0.000 0.000 0.206 327 K C -0.441 175.857 176.600 -0.504 0.000 1.048 327 K CA 1.941 57.856 56.287 -0.620 0.000 0.933 327 K CB -0.002 32.382 32.500 -0.193 0.000 0.721 327 K HN 0.612 nan 8.250 nan 0.000 0.447 328 D N -1.715 118.517 120.400 -0.279 0.000 2.822 328 D HA 0.104 4.744 4.640 0.000 0.000 0.327 328 D C -0.900 175.313 176.300 -0.146 0.000 1.577 328 D CA -0.464 53.422 54.000 -0.189 0.000 0.785 328 D CB 0.800 41.529 40.800 -0.118 0.000 1.199 328 D HN -0.182 nan 8.370 nan 0.000 0.443 329 T N -0.202 114.246 114.554 -0.176 0.000 2.993 329 T HA 0.587 4.937 4.350 0.000 0.000 0.312 329 T C -1.088 173.444 174.700 -0.280 0.000 1.115 329 T CA -0.407 61.574 62.100 -0.199 0.000 1.027 329 T CB 2.162 70.952 68.868 -0.130 0.000 1.116 329 T HN -0.098 nan 8.240 nan 0.000 0.464 330 T N 2.328 116.566 114.554 -0.527 0.000 2.792 330 T HA 0.654 5.004 4.350 0.000 0.000 0.280 330 T C -0.435 173.934 174.700 -0.551 0.000 0.990 330 T CA -0.503 61.230 62.100 -0.611 0.000 0.960 330 T CB 1.471 69.727 68.868 -1.020 0.000 0.939 330 T HN 0.631 nan 8.240 nan 0.000 0.439 331 T N 3.670 118.070 114.554 -0.256 0.000 2.841 331 T HA 0.672 5.022 4.350 0.000 0.000 0.285 331 T C -0.758 173.912 174.700 -0.049 0.000 0.991 331 T CA -0.700 61.324 62.100 -0.128 0.000 0.966 331 T CB 0.217 69.037 68.868 -0.079 0.000 0.962 331 T HN 0.477 nan 8.240 nan 0.000 0.438 332 I N 5.971 126.548 120.570 0.012 0.000 2.330 332 I HA 0.448 4.618 4.170 0.000 0.000 0.289 332 I C -0.455 175.678 176.117 0.028 0.000 1.001 332 I CA -0.872 60.453 61.300 0.041 0.000 1.193 332 I CB 1.408 39.469 38.000 0.101 0.000 1.345 332 I HN 0.590 nan 8.210 nan 0.000 0.461 333 I N 5.955 126.532 120.570 0.012 0.000 2.355 333 I HA 0.272 4.442 4.170 0.000 0.000 0.288 333 I C -0.504 175.614 176.117 0.003 0.000 0.999 333 I CA -0.349 60.955 61.300 0.006 0.000 1.163 333 I CB 1.191 39.190 38.000 -0.002 0.000 1.316 333 I HN 0.550 nan 8.210 nan 0.000 0.454 334 D N 4.833 125.237 120.400 0.006 0.000 3.241 334 D HA -0.109 4.531 4.640 0.000 0.000 0.248 334 D C 0.150 176.451 176.300 0.002 0.000 1.093 334 D CA 0.919 54.920 54.000 0.002 0.000 0.940 334 D CB -0.299 40.498 40.800 -0.005 0.000 0.980 334 D HN 0.807 nan 8.370 nan 0.000 0.421 335 G N 0.173 108.980 108.800 0.011 0.000 2.476 335 G HA2 0.397 4.357 3.960 0.000 0.000 0.269 335 G HA3 0.397 4.357 3.960 0.000 0.000 0.269 335 G C 1.400 176.307 174.900 0.011 0.000 1.195 335 G CA -0.337 44.772 45.100 0.015 0.000 0.843 335 G HN 0.302 nan 8.290 nan 0.000 0.545 336 V N 2.125 122.046 119.914 0.013 0.000 2.809 336 V HA 0.013 4.133 4.120 0.000 0.000 0.256 336 V C 2.231 178.335 176.094 0.016 0.000 1.080 336 V CA 1.069 63.377 62.300 0.013 0.000 1.102 336 V CB -1.086 30.749 31.823 0.020 0.000 0.705 336 V HN 0.872 nan 8.190 nan 0.000 0.475 337 G N 1.124 109.935 108.800 0.019 0.000 2.238 337 G HA2 -0.057 3.903 3.960 0.000 0.000 0.234 337 G HA3 -0.057 3.903 3.960 0.000 0.000 0.234 337 G C -0.056 174.851 174.900 0.011 0.000 1.181 337 G CA -0.075 45.034 45.100 0.015 0.000 0.871 337 G HN 0.544 nan 8.290 nan 0.000 0.490 338 E N 1.727 121.933 120.200 0.010 0.000 2.354 338 E HA 0.053 4.403 4.350 0.000 0.000 0.269 338 E C 0.965 177.568 176.600 0.005 0.000 1.036 338 E CA -0.270 56.135 56.400 0.007 0.000 0.876 338 E CB 1.370 31.074 29.700 0.007 0.000 1.009 338 E HN 0.675 nan 8.360 nan 0.000 0.416 339 E N 1.732 121.935 120.200 0.004 0.000 2.160 339 E HA -0.270 4.080 4.350 0.000 0.000 0.195 339 E C 1.802 178.403 176.600 0.002 0.000 0.991 339 E CA 1.038 57.439 56.400 0.003 0.000 0.810 339 E CB -0.060 29.641 29.700 0.002 0.000 0.742 339 E HN 0.598 nan 8.360 nan 0.000 0.466 340 A N 1.873 124.694 122.820 0.002 0.000 1.841 340 A HA -0.204 4.116 4.320 0.000 0.000 0.216 340 A C 2.466 180.050 177.584 -0.000 0.000 1.199 340 A CA 2.109 54.146 52.037 0.001 0.000 0.621 340 A CB -0.896 18.104 19.000 0.001 0.000 0.835 340 A HN 0.317 nan 8.150 nan 0.000 0.445 341 A N -0.506 122.315 122.820 0.001 0.000 1.902 341 A HA -0.068 4.252 4.320 0.000 0.000 0.217 341 A C 2.182 179.765 177.584 -0.002 0.000 1.181 341 A CA 1.607 53.644 52.037 -0.000 0.000 0.623 341 A CB -0.644 18.357 19.000 0.001 0.000 0.818 341 A HN 0.517 nan 8.150 nan 0.000 0.443 342 I N -1.049 119.521 120.570 0.000 0.000 2.113 342 I HA -0.259 3.911 4.170 0.000 0.000 0.238 342 I C 2.754 178.870 176.117 -0.002 0.000 1.070 342 I CA 1.753 63.053 61.300 -0.000 0.000 1.332 342 I CB -0.322 37.679 38.000 0.003 0.000 1.044 342 I HN 0.328 nan 8.210 nan 0.000 0.402 343 Q N 1.303 121.102 119.800 -0.002 0.000 2.181 343 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 343 Q C 2.001 177.999 176.000 -0.004 0.000 0.980 343 Q CA 1.997 57.799 55.803 -0.003 0.000 0.862 343 Q CB -0.779 27.958 28.738 -0.002 0.000 0.905 343 Q HN 0.511 nan 8.270 nan 0.000 0.429 344 G N -0.274 108.523 108.800 -0.004 0.000 2.394 344 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 344 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 344 G C 1.589 176.485 174.900 -0.008 0.000 1.165 344 G CA 0.708 45.805 45.100 -0.005 0.000 0.784 344 G HN 0.368 nan 8.290 nan 0.000 0.535 345 R N 0.196 120.691 120.500 -0.008 0.000 2.096 345 R HA -0.009 4.331 4.340 0.000 0.000 0.235 345 R C 2.555 178.847 176.300 -0.013 0.000 1.127 345 R CA 1.383 57.476 56.100 -0.011 0.000 0.968 345 R CB -0.774 29.519 30.300 -0.012 0.000 0.861 345 R HN 0.200 nan 8.270 nan 0.000 0.440 346 V N 0.740 120.648 119.914 -0.010 0.000 2.287 346 V HA -0.250 3.870 4.120 0.000 0.000 0.248 346 V C 2.351 178.438 176.094 -0.011 0.000 1.053 346 V CA 2.026 64.320 62.300 -0.010 0.000 1.027 346 V CB -0.953 30.866 31.823 -0.007 0.000 0.646 346 V HN 0.574 nan 8.190 nan 0.000 0.447 347 A N -1.062 121.753 122.820 -0.009 0.000 1.940 347 A HA -0.301 4.019 4.320 0.000 0.000 0.219 347 A C 2.169 179.747 177.584 -0.011 0.000 1.176 347 A CA 2.060 54.091 52.037 -0.009 0.000 0.631 347 A CB -0.461 18.535 19.000 -0.007 0.000 0.814 347 A HN 0.651 nan 8.150 nan 0.000 0.446 348 Q N -0.484 119.309 119.800 -0.012 0.000 1.993 348 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 348 Q C 2.104 178.093 176.000 -0.017 0.000 0.984 348 Q CA 1.712 57.506 55.803 -0.014 0.000 0.837 348 Q CB -0.355 28.374 28.738 -0.015 0.000 0.902 348 Q HN 0.749 nan 8.270 nan 0.000 0.423 349 I N 0.282 120.840 120.570 -0.020 0.000 2.208 349 I HA -0.304 3.866 4.170 0.000 0.000 0.245 349 I C 2.553 178.656 176.117 -0.022 0.000 1.097 349 I CA 1.150 62.436 61.300 -0.024 0.000 1.363 349 I CB -0.320 37.664 38.000 -0.027 0.000 1.051 349 I HN 0.151 nan 8.210 nan 0.000 0.413 350 R N 0.626 121.115 120.500 -0.018 0.000 2.127 350 R HA -0.205 4.135 4.340 0.000 0.000 0.238 350 R C 2.321 178.612 176.300 -0.015 0.000 1.134 350 R CA 1.445 57.535 56.100 -0.016 0.000 0.975 350 R CB -0.072 30.221 30.300 -0.012 0.000 0.865 350 R HN 0.445 nan 8.270 nan 0.000 0.447 351 Q N -0.643 119.148 119.800 -0.014 0.000 2.137 351 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 351 Q C 2.003 177.994 176.000 -0.015 0.000 0.960 351 Q CA 0.948 56.743 55.803 -0.013 0.000 0.847 351 Q CB 0.255 28.986 28.738 -0.012 0.000 0.915 351 Q HN 0.480 nan 8.270 nan 0.000 0.448 352 Q N 0.405 120.194 119.800 -0.018 0.000 2.135 352 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 352 Q C 2.101 178.088 176.000 -0.022 0.000 0.981 352 Q CA 1.117 56.907 55.803 -0.021 0.000 0.856 352 Q CB -0.309 28.413 28.738 -0.028 0.000 0.902 352 Q HN 0.474 nan 8.270 nan 0.000 0.425 353 I N 1.388 121.944 120.570 -0.023 0.000 2.264 353 I HA -0.257 3.913 4.170 0.000 0.000 0.248 353 I C 2.159 178.267 176.117 -0.016 0.000 1.111 353 I CA 1.091 62.377 61.300 -0.022 0.000 1.382 353 I CB -0.340 37.646 38.000 -0.022 0.000 1.060 353 I HN 0.172 nan 8.210 nan 0.000 0.418 354 E N 1.046 121.238 120.200 -0.013 0.000 2.107 354 E HA -0.189 4.161 4.350 0.000 0.000 0.191 354 E C 1.750 178.345 176.600 -0.008 0.000 0.982 354 E CA 1.143 57.538 56.400 -0.009 0.000 0.809 354 E CB -0.277 29.418 29.700 -0.008 0.000 0.756 354 E HN 0.640 nan 8.360 nan 0.000 0.459 355 E N 0.945 121.140 120.200 -0.009 0.000 2.442 355 E HA 0.191 4.541 4.350 0.000 0.000 0.195 355 E C 0.446 177.042 176.600 -0.006 0.000 1.030 355 E CA 0.058 56.453 56.400 -0.007 0.000 0.869 355 E CB 0.282 29.977 29.700 -0.008 0.000 0.857 355 E HN 0.066 nan 8.360 nan 0.000 0.505 356 A N 1.821 124.636 122.820 -0.009 0.000 2.548 356 A HA 0.040 4.360 4.320 0.000 0.000 0.247 356 A C 1.168 178.753 177.584 0.001 0.000 1.067 356 A CA 0.382 52.415 52.037 -0.007 0.000 0.757 356 A CB -0.126 18.865 19.000 -0.014 0.000 0.996 356 A HN 0.236 nan 8.150 nan 0.000 0.504 357 T N -0.602 113.956 114.554 0.007 0.000 3.105 357 T HA 0.397 4.747 4.350 0.000 0.000 0.253 357 T C 0.383 175.096 174.700 0.022 0.000 1.047 357 T CA 0.380 62.487 62.100 0.012 0.000 0.944 357 T CB -0.302 68.572 68.868 0.011 0.000 1.016 357 T HN 1.135 nan 8.240 nan 0.000 0.544 358 S N -0.213 115.505 115.700 0.029 0.000 2.546 358 S HA 0.342 4.812 4.470 0.000 0.000 0.272 358 S C -0.090 174.543 174.600 0.054 0.000 1.140 358 S CA -0.632 57.599 58.200 0.051 0.000 0.920 358 S CB 1.622 64.867 63.200 0.076 0.000 1.083 358 S HN 0.015 nan 8.310 nan 0.000 0.476 359 D N 2.345 122.783 120.400 0.063 0.000 2.116 359 D HA -0.138 4.502 4.640 0.000 0.000 0.193 359 D C 1.356 177.695 176.300 0.066 0.000 0.998 359 D CA 1.779 55.813 54.000 0.056 0.000 0.836 359 D CB -0.343 40.495 40.800 0.064 0.000 0.951 359 D HN 0.736 nan 8.370 nan 0.000 0.449 360 Y N 1.991 122.293 120.300 0.003 0.000 2.081 360 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 360 Y C 1.676 177.574 175.900 -0.003 0.000 1.163 360 Y CA 2.129 60.231 58.100 0.004 0.000 1.135 360 Y CB -0.476 37.988 38.460 0.008 0.000 0.970 360 Y HN -0.070 nan 8.280 nan 0.000 0.498 361 D N -0.774 119.592 120.400 -0.056 0.000 2.117 361 D HA -0.168 4.472 4.640 0.000 0.000 0.197 361 D C 2.261 178.476 176.300 -0.140 0.000 0.987 361 D CA 1.570 55.496 54.000 -0.124 0.000 0.829 361 D CB -0.225 40.567 40.800 -0.014 0.000 0.961 361 D HN 0.258 nan 8.370 nan 0.000 0.460 362 R N 0.753 121.204 120.500 -0.083 0.000 2.082 362 R HA -0.167 4.174 4.340 0.000 0.000 0.234 362 R C 1.981 178.226 176.300 -0.092 0.000 1.136 362 R CA 1.451 57.511 56.100 -0.066 0.000 0.935 362 R CB -0.013 30.268 30.300 -0.031 0.000 0.842 362 R HN 0.169 nan 8.270 nan 0.000 0.430 363 E N 0.714 120.848 120.200 -0.111 0.000 2.085 363 E HA -0.223 4.127 4.350 0.000 0.000 0.194 363 E C 1.884 178.391 176.600 -0.155 0.000 0.994 363 E CA 1.029 57.362 56.400 -0.112 0.000 0.801 363 E CB -0.191 29.452 29.700 -0.096 0.000 0.743 363 E HN 0.241 nan 8.360 nan 0.000 0.453 364 K N 0.876 121.115 120.400 -0.268 0.000 2.063 364 K HA -0.057 4.263 4.320 0.000 0.000 0.208 364 K C 2.433 178.943 176.600 -0.150 0.000 1.048 364 K CA 0.699 56.831 56.287 -0.258 0.000 0.928 364 K CB -0.551 31.711 32.500 -0.396 0.000 0.713 364 K HN 0.203 nan 8.250 nan 0.000 0.442 365 L N 0.832 121.977 121.223 -0.130 0.000 2.027 365 L HA -0.182 4.158 4.340 0.000 0.000 0.206 365 L C 2.571 179.403 176.870 -0.063 0.000 1.074 365 L CA 1.202 55.992 54.840 -0.085 0.000 0.745 365 L CB -0.480 41.537 42.059 -0.071 0.000 0.898 365 L HN 0.196 nan 8.230 nan 0.000 0.433 366 Q N -0.050 119.714 119.800 -0.059 0.000 2.197 366 Q HA -0.259 4.081 4.340 0.000 0.000 0.207 366 Q C 2.096 178.075 176.000 -0.035 0.000 0.984 366 Q CA 1.642 57.421 55.803 -0.040 0.000 0.869 366 Q CB -0.148 28.569 28.738 -0.035 0.000 0.906 366 Q HN 0.538 nan 8.270 nan 0.000 0.426 367 E N 0.295 120.468 120.200 -0.044 0.000 2.077 367 E HA -0.166 4.184 4.350 0.000 0.000 0.193 367 E C 2.088 178.674 176.600 -0.022 0.000 0.989 367 E CA 0.750 57.132 56.400 -0.030 0.000 0.800 367 E CB 0.029 29.708 29.700 -0.036 0.000 0.746 367 E HN 0.276 nan 8.360 nan 0.000 0.452 368 R N 0.486 120.965 120.500 -0.035 0.000 2.073 368 R HA -0.128 4.212 4.340 0.000 0.000 0.234 368 R C 2.759 179.047 176.300 -0.020 0.000 1.134 368 R CA 1.603 57.686 56.100 -0.029 0.000 0.952 368 R CB -0.830 29.444 30.300 -0.043 0.000 0.850 368 R HN 0.219 nan 8.270 nan 0.000 0.433 369 V N -0.776 119.125 119.914 -0.022 0.000 2.255 369 V HA -0.186 3.934 4.120 0.000 0.000 0.247 369 V C 2.407 178.496 176.094 -0.008 0.000 1.051 369 V CA 1.915 64.206 62.300 -0.015 0.000 1.018 369 V CB -1.232 30.581 31.823 -0.017 0.000 0.641 369 V HN 0.268 nan 8.190 nan 0.000 0.445 370 A N 0.516 123.331 122.820 -0.008 0.000 1.917 370 A HA -0.263 4.057 4.320 0.000 0.000 0.219 370 A C 2.342 179.929 177.584 0.005 0.000 1.182 370 A CA 2.553 54.589 52.037 -0.002 0.000 0.633 370 A CB -0.715 18.283 19.000 -0.002 0.000 0.819 370 A HN 0.665 nan 8.150 nan 0.000 0.448 371 K N -1.334 119.071 120.400 0.009 0.000 2.026 371 K HA -0.076 4.244 4.320 0.000 0.000 0.208 371 K C 1.885 178.497 176.600 0.020 0.000 1.048 371 K CA 1.342 57.642 56.287 0.022 0.000 0.929 371 K CB -0.265 32.256 32.500 0.034 0.000 0.713 371 K HN 0.350 nan 8.250 nan 0.000 0.439 372 L N 0.278 121.507 121.223 0.010 0.000 2.131 372 L HA 0.014 4.354 4.340 0.000 0.000 0.206 372 L C 1.961 178.835 176.870 0.006 0.000 1.087 372 L CA 1.493 56.337 54.840 0.007 0.000 0.767 372 L CB -0.443 41.615 42.059 -0.002 0.000 0.917 372 L HN 0.089 nan 8.230 nan 0.000 0.441 373 A N -1.527 121.295 122.820 0.003 0.000 2.132 373 A HA 0.223 4.544 4.320 0.000 0.000 0.213 373 A C 2.166 179.753 177.584 0.004 0.000 1.154 373 A CA 0.791 52.829 52.037 0.002 0.000 0.753 373 A CB -0.813 18.186 19.000 -0.001 0.000 0.826 373 A HN 0.434 nan 8.150 nan 0.000 0.469 374 G N -0.790 108.014 108.800 0.006 0.000 2.453 374 G HA2 0.375 4.335 3.960 0.000 0.000 0.215 374 G HA3 0.375 4.335 3.960 0.000 0.000 0.215 374 G C 1.166 176.071 174.900 0.008 0.000 1.147 374 G CA 0.665 45.769 45.100 0.007 0.000 0.802 374 G HN 1.511 nan 8.290 nan 0.000 0.535 375 G N -1.250 107.557 108.800 0.011 0.000 2.569 375 G HA2 -0.068 3.892 3.960 0.000 0.000 0.259 375 G HA3 -0.068 3.892 3.960 0.000 0.000 0.259 375 G C -0.530 174.377 174.900 0.012 0.000 1.263 375 G CA 0.005 45.112 45.100 0.012 0.000 0.928 375 G HN 1.104 nan 8.290 nan 0.000 0.572 376 V N 0.284 120.203 119.914 0.009 0.000 2.668 376 V HA 0.689 4.809 4.120 0.000 0.000 0.304 376 V C 0.632 176.728 176.094 0.003 0.000 1.071 376 V CA -0.068 62.236 62.300 0.006 0.000 0.894 376 V CB 1.318 33.145 31.823 0.007 0.000 1.008 376 V HN 2.107 nan 8.190 nan 0.000 0.425 377 A N 4.491 127.312 122.820 0.002 0.000 2.401 377 A HA 0.708 5.028 4.320 0.000 0.000 0.259 377 A C -0.391 177.193 177.584 0.001 0.000 1.103 377 A CA -0.218 51.819 52.037 0.001 0.000 0.789 377 A CB 0.683 19.683 19.000 0.001 0.000 1.035 377 A HN 0.804 nan 8.150 nan 0.000 0.491 378 V N 4.801 124.715 119.914 0.000 0.000 2.350 378 V HA 0.256 4.376 4.120 0.000 0.000 0.285 378 V C -0.151 175.943 176.094 0.000 0.000 1.014 378 V CA -0.121 62.179 62.300 0.000 0.000 0.831 378 V CB 1.053 32.876 31.823 -0.001 0.000 1.000 378 V HN 0.736 nan 8.190 nan 0.000 0.433 379 I N 5.406 125.977 120.570 0.001 0.000 2.337 379 I HA 0.308 4.478 4.170 0.000 0.000 0.291 379 I C 0.390 176.507 176.117 0.001 0.000 1.046 379 I CA -0.144 61.157 61.300 0.002 0.000 1.324 379 I CB 0.667 38.669 38.000 0.003 0.000 1.409 379 I HN 0.473 nan 8.210 nan 0.000 0.494 380 K N 5.927 126.327 120.400 0.000 0.000 2.240 380 K HA 0.445 4.765 4.320 0.000 0.000 0.271 380 K C -0.859 175.740 176.600 -0.000 0.000 1.018 380 K CA -0.651 55.636 56.287 -0.001 0.000 0.874 380 K CB 2.001 34.500 32.500 -0.002 0.000 1.098 380 K HN 0.313 nan 8.250 nan 0.000 0.458 381 V N 3.015 122.929 119.914 -0.000 0.000 2.408 381 V HA 0.204 4.324 4.120 0.000 0.000 0.267 381 V C 0.784 176.878 176.094 -0.001 0.000 1.047 381 V CA -0.614 61.686 62.300 -0.000 0.000 0.937 381 V CB 0.990 32.813 31.823 0.001 0.000 0.999 381 V HN 0.896 nan 8.190 nan 0.000 0.472 382 G N 3.415 112.214 108.800 -0.001 0.000 2.448 382 G HA2 0.756 4.716 3.960 0.000 0.000 0.285 382 G HA3 0.756 4.716 3.960 0.000 0.000 0.285 382 G C -0.341 174.558 174.900 -0.001 0.000 1.176 382 G CA 0.298 45.398 45.100 -0.001 0.000 0.852 382 G HN 1.233 nan 8.290 nan 0.000 0.530 383 A N -0.382 122.437 122.820 -0.002 0.000 2.540 383 A HA 0.764 5.084 4.320 0.000 0.000 0.291 383 A C 0.664 178.247 177.584 -0.002 0.000 1.083 383 A CA 0.373 52.409 52.037 -0.002 0.000 0.650 383 A CB 0.403 19.402 19.000 -0.002 0.000 1.292 383 A HN 1.778 nan 8.150 nan 0.000 0.435 384 A N -0.548 122.270 122.820 -0.002 0.000 1.975 384 A HA 0.473 4.793 4.320 0.000 0.000 0.215 384 A C 1.174 178.757 177.584 -0.002 0.000 1.170 384 A CA 2.199 54.234 52.037 -0.002 0.000 0.656 384 A CB -0.433 18.566 19.000 -0.002 0.000 0.821 384 A HN 2.102 nan 8.150 nan 0.000 0.449 385 T N -4.465 110.087 114.554 -0.003 0.000 2.901 385 T HA 0.468 4.818 4.350 0.000 0.000 0.293 385 T C 0.440 175.138 174.700 -0.003 0.000 1.084 385 T CA 0.066 62.165 62.100 -0.003 0.000 1.008 385 T CB 1.865 70.731 68.868 -0.003 0.000 1.170 385 T HN 0.217 nan 8.240 nan 0.000 0.509 386 E N 0.196 120.394 120.200 -0.003 0.000 2.097 386 E HA -0.182 4.168 4.350 0.000 0.000 0.196 386 E C 1.846 178.444 176.600 -0.003 0.000 1.000 386 E CA 1.888 58.286 56.400 -0.003 0.000 0.804 386 E CB -0.299 29.399 29.700 -0.004 0.000 0.740 386 E HN 0.552 nan 8.360 nan 0.000 0.454 387 V N 0.863 120.775 119.914 -0.003 0.000 2.295 387 V HA -0.251 3.869 4.120 0.000 0.000 0.246 387 V C 2.136 178.228 176.094 -0.003 0.000 1.049 387 V CA 2.275 64.573 62.300 -0.003 0.000 1.024 387 V CB -0.624 31.197 31.823 -0.003 0.000 0.648 387 V HN 0.270 nan 8.190 nan 0.000 0.447 388 E N -0.707 119.492 120.200 -0.003 0.000 2.204 388 E HA -0.166 4.184 4.350 0.000 0.000 0.194 388 E C 2.120 178.718 176.600 -0.003 0.000 0.989 388 E CA 0.982 57.380 56.400 -0.003 0.000 0.824 388 E CB -0.106 29.593 29.700 -0.003 0.000 0.756 388 E HN 0.471 nan 8.360 nan 0.000 0.477 389 M N 0.616 120.215 119.600 -0.003 0.000 2.160 389 M HA -0.108 4.372 4.480 0.000 0.000 0.264 389 M C 1.538 177.837 176.300 -0.002 0.000 1.073 389 M CA 1.235 56.534 55.300 -0.002 0.000 1.142 389 M CB 0.058 32.657 32.600 -0.003 0.000 1.358 389 M HN -0.120 nan 8.290 nan 0.000 0.422 390 K N 0.509 120.907 120.400 -0.003 0.000 2.152 390 K HA -0.196 4.124 4.320 0.000 0.000 0.206 390 K C 1.801 178.399 176.600 -0.003 0.000 1.048 390 K CA 1.365 57.650 56.287 -0.003 0.000 0.933 390 K CB -0.674 31.824 32.500 -0.004 0.000 0.721 390 K HN 0.570 nan 8.250 nan 0.000 0.447 391 E N 1.344 121.542 120.200 -0.004 0.000 2.028 391 E HA -0.169 4.181 4.350 0.000 0.000 0.191 391 E C 2.106 178.704 176.600 -0.003 0.000 0.988 391 E CA 1.032 57.429 56.400 -0.004 0.000 0.799 391 E CB 0.108 29.805 29.700 -0.004 0.000 0.755 391 E HN 0.188 nan 8.360 nan 0.000 0.447 392 K N 0.991 121.389 120.400 -0.002 0.000 2.057 392 K HA -0.200 4.120 4.320 0.000 0.000 0.207 392 K C 2.306 178.906 176.600 0.000 0.000 1.049 392 K CA 1.437 57.724 56.287 -0.001 0.000 0.931 392 K CB -0.065 32.434 32.500 -0.001 0.000 0.714 392 K HN -0.059 nan 8.250 nan 0.000 0.440 393 K N 0.224 120.624 120.400 -0.000 0.000 2.032 393 K HA -0.181 4.139 4.320 0.000 0.000 0.209 393 K C 1.970 178.571 176.600 0.002 0.000 1.048 393 K CA 1.469 57.757 56.287 0.001 0.000 0.927 393 K CB -0.230 32.270 32.500 0.000 0.000 0.712 393 K HN 0.215 nan 8.250 nan 0.000 0.441 394 A N 1.355 124.174 122.820 -0.001 0.000 1.908 394 A HA -0.176 4.144 4.320 0.000 0.000 0.218 394 A C 2.147 179.730 177.584 -0.002 0.000 1.181 394 A CA 1.517 53.552 52.037 -0.003 0.000 0.627 394 A CB -0.489 18.507 19.000 -0.007 0.000 0.818 394 A HN 0.341 nan 8.150 nan 0.000 0.445 395 R N -0.827 119.673 120.500 -0.001 0.000 2.075 395 R HA -0.058 4.282 4.340 0.000 0.000 0.232 395 R C 2.081 178.385 176.300 0.007 0.000 1.126 395 R CA 1.391 57.492 56.100 0.001 0.000 0.963 395 R CB -0.423 29.877 30.300 0.000 0.000 0.858 395 R HN 0.403 nan 8.270 nan 0.000 0.435 396 V N 1.087 121.006 119.914 0.008 0.000 2.343 396 V HA -0.256 3.864 4.120 0.000 0.000 0.247 396 V C 1.960 178.067 176.094 0.022 0.000 1.051 396 V CA 1.854 64.162 62.300 0.013 0.000 1.036 396 V CB -0.422 31.406 31.823 0.010 0.000 0.654 396 V HN 0.364 nan 8.190 nan 0.000 0.451 397 E N -0.137 120.076 120.200 0.021 0.000 2.058 397 E HA -0.243 4.107 4.350 0.000 0.000 0.194 397 E C 2.067 178.698 176.600 0.052 0.000 0.997 397 E CA 1.630 58.050 56.400 0.033 0.000 0.801 397 E CB -0.182 29.530 29.700 0.020 0.000 0.746 397 E HN 0.609 nan 8.360 nan 0.000 0.450 398 D N 0.062 120.478 120.400 0.026 0.000 2.097 398 D HA -0.151 4.489 4.640 0.000 0.000 0.195 398 D C 1.909 178.246 176.300 0.061 0.000 0.989 398 D CA 1.357 55.372 54.000 0.024 0.000 0.827 398 D CB -0.233 40.563 40.800 -0.007 0.000 0.966 398 D HN 0.172 nan 8.370 nan 0.000 0.456 399 A N 0.865 123.710 122.820 0.042 0.000 1.933 399 A HA -0.139 4.181 4.320 0.000 0.000 0.218 399 A C 2.168 179.783 177.584 0.051 0.000 1.175 399 A CA 0.906 52.967 52.037 0.040 0.000 0.628 399 A CB -0.606 18.408 19.000 0.024 0.000 0.814 399 A HN 0.223 nan 8.150 nan 0.000 0.444 400 L N -0.757 120.499 121.223 0.056 0.000 1.994 400 L HA -0.186 4.154 4.340 0.000 0.000 0.208 400 L C 2.387 179.295 176.870 0.064 0.000 1.071 400 L CA 2.671 57.539 54.840 0.047 0.000 0.745 400 L CB -0.900 41.183 42.059 0.041 0.000 0.892 400 L HN 0.608 nan 8.230 nan 0.000 0.431 401 H N -0.216 118.853 119.070 -0.000 0.000 2.353 401 H HA -0.168 4.388 4.556 0.000 0.000 0.298 401 H C 1.906 177.235 175.328 0.002 0.000 1.103 401 H CA 1.842 57.890 56.048 0.000 0.000 1.293 401 H CB 0.117 29.879 29.762 -0.000 0.000 1.372 401 H HN 0.505 nan 8.280 nan 0.000 0.501 402 A N -0.244 122.684 122.820 0.180 0.000 1.898 402 A HA -0.116 4.204 4.320 0.000 0.000 0.216 402 A C 2.680 180.285 177.584 0.036 0.000 1.181 402 A CA 1.847 53.952 52.037 0.114 0.000 0.620 402 A CB -0.862 18.190 19.000 0.086 0.000 0.819 402 A HN 0.508 nan 8.150 nan 0.000 0.442 403 T N -0.503 114.065 114.554 0.023 0.000 2.746 403 T HA -0.129 4.221 4.350 0.000 0.000 0.267 403 T C 2.161 176.851 174.700 -0.017 0.000 1.039 403 T CA 1.308 63.410 62.100 0.005 0.000 1.142 403 T CB -0.249 68.623 68.868 0.006 0.000 0.866 403 T HN 0.289 nan 8.240 nan 0.000 0.444 404 R N 1.621 122.095 120.500 -0.043 0.000 2.083 404 R HA 0.039 4.379 4.340 0.000 0.000 0.237 404 R C 2.581 178.837 176.300 -0.073 0.000 1.137 404 R CA 1.917 57.973 56.100 -0.073 0.000 0.951 404 R CB -1.205 29.015 30.300 -0.133 0.000 0.851 404 R HN 0.430 nan 8.270 nan 0.000 0.434 405 A N 0.299 123.068 122.820 -0.085 0.000 1.908 405 A HA -0.098 4.222 4.320 0.000 0.000 0.218 405 A C 2.373 179.946 177.584 -0.017 0.000 1.181 405 A CA 2.109 54.116 52.037 -0.050 0.000 0.627 405 A CB -0.792 18.196 19.000 -0.020 0.000 0.818 405 A HN 0.433 nan 8.150 nan 0.000 0.445 406 A N -0.777 122.039 122.820 -0.007 0.000 1.933 406 A HA 0.025 4.345 4.320 0.000 0.000 0.218 406 A C 2.208 179.791 177.584 -0.003 0.000 1.175 406 A CA 1.670 53.708 52.037 0.001 0.000 0.628 406 A CB -0.843 18.160 19.000 0.006 0.000 0.814 406 A HN 0.380 nan 8.150 nan 0.000 0.444 407 V N 0.230 120.139 119.914 -0.009 0.000 2.407 407 V HA -0.257 3.863 4.120 0.000 0.000 0.248 407 V C 2.372 178.461 176.094 -0.009 0.000 1.055 407 V CA 2.267 64.561 62.300 -0.009 0.000 1.049 407 V CB -0.734 31.081 31.823 -0.013 0.000 0.662 407 V HN 0.657 nan 8.190 nan 0.000 0.455 408 E N -0.359 119.833 120.200 -0.013 0.000 2.106 408 E HA -0.169 4.181 4.350 0.000 0.000 0.192 408 E C 1.570 178.168 176.600 -0.003 0.000 0.984 408 E CA 1.353 57.747 56.400 -0.010 0.000 0.806 408 E CB 0.039 29.731 29.700 -0.015 0.000 0.750 408 E HN 0.678 nan 8.360 nan 0.000 0.458 409 E N -1.159 119.041 120.200 -0.000 0.000 2.712 409 E HA 0.214 4.564 4.350 0.000 0.000 0.221 409 E C 0.235 176.839 176.600 0.006 0.000 0.943 409 E CA 0.148 56.550 56.400 0.004 0.000 1.259 409 E CB 1.770 31.473 29.700 0.006 0.000 1.167 409 E HN 0.197 nan 8.360 nan 0.000 0.569 410 G N 1.314 110.117 108.800 0.006 0.000 2.660 410 G HA2 -0.157 3.803 3.960 0.000 0.000 0.247 410 G HA3 -0.157 3.803 3.960 0.000 0.000 0.247 410 G C -0.458 174.448 174.900 0.011 0.000 1.328 410 G CA -0.517 44.587 45.100 0.008 0.000 0.884 410 G HN 0.505 nan 8.290 nan 0.000 0.531 411 V N -2.553 117.368 119.914 0.012 0.000 3.001 411 V HA 0.989 5.109 4.120 0.000 0.000 0.314 411 V C 0.594 176.697 176.094 0.016 0.000 1.099 411 V CA 0.072 62.381 62.300 0.014 0.000 0.989 411 V CB 1.320 33.151 31.823 0.013 0.000 1.040 411 V HN 2.459 nan 8.190 nan 0.000 0.434 412 V N -0.698 119.227 119.914 0.018 0.000 3.160 412 V HA 1.012 5.132 4.120 0.000 0.000 0.310 412 V C 0.435 176.541 176.094 0.020 0.000 1.181 412 V CA -0.695 61.617 62.300 0.020 0.000 1.047 412 V CB 1.273 33.108 31.823 0.021 0.000 1.068 412 V HN 2.044 nan 8.190 nan 0.000 0.441 413 A N 0.881 123.715 122.820 0.024 0.000 2.520 413 A HA 0.643 4.963 4.320 0.000 0.000 0.245 413 A C 0.875 178.470 177.584 0.019 0.000 1.072 413 A CA 0.649 52.699 52.037 0.022 0.000 0.761 413 A CB -0.467 18.551 19.000 0.031 0.000 1.004 413 A HN 1.975 nan 8.150 nan 0.000 0.499 414 G N 0.479 109.286 108.800 0.012 0.000 2.494 414 G HA2 0.521 4.481 3.960 0.000 0.000 0.270 414 G HA3 0.521 4.481 3.960 0.000 0.000 0.270 414 G C 1.124 176.031 174.900 0.011 0.000 1.423 414 G CA -0.047 45.059 45.100 0.010 0.000 1.055 414 G HN 2.266 nan 8.290 nan 0.000 0.536 415 G N -2.215 106.591 108.800 0.010 0.000 2.179 415 G HA2 0.212 4.172 3.960 0.000 0.000 0.257 415 G HA3 0.212 4.172 3.960 0.000 0.000 0.257 415 G C 1.522 176.440 174.900 0.030 0.000 1.010 415 G CA 1.116 46.226 45.100 0.017 0.000 0.736 415 G HN 2.484 nan 8.290 nan 0.000 0.513 416 G N -2.294 106.522 108.800 0.027 0.000 2.189 416 G HA2 -0.138 3.822 3.960 0.000 0.000 0.267 416 G HA3 -0.138 3.822 3.960 0.000 0.000 0.267 416 G C 1.954 176.875 174.900 0.035 0.000 0.975 416 G CA 1.986 47.103 45.100 0.030 0.000 0.644 416 G HN 2.189 nan 8.290 nan 0.000 0.537 417 V N -0.310 119.626 119.914 0.037 0.000 2.453 417 V HA 0.271 4.391 4.120 0.000 0.000 0.247 417 V C 2.880 179.001 176.094 0.044 0.000 1.048 417 V CA 2.345 64.673 62.300 0.046 0.000 1.049 417 V CB -0.681 31.174 31.823 0.053 0.000 0.672 417 V HN 1.480 nan 8.190 nan 0.000 0.457 418 A N 0.697 123.539 122.820 0.036 0.000 1.884 418 A HA -0.224 4.096 4.320 0.000 0.000 0.219 418 A C 2.248 179.850 177.584 0.031 0.000 1.197 418 A CA 2.637 54.693 52.037 0.033 0.000 0.637 418 A CB -0.959 18.057 19.000 0.028 0.000 0.827 418 A HN 0.630 nan 8.150 nan 0.000 0.450 419 L N -0.986 120.254 121.223 0.029 0.000 2.131 419 L HA -0.126 4.214 4.340 0.000 0.000 0.210 419 L C 2.478 179.364 176.870 0.028 0.000 1.092 419 L CA 0.998 55.854 54.840 0.025 0.000 0.759 419 L CB -0.344 41.729 42.059 0.024 0.000 0.903 419 L HN 0.408 nan 8.230 nan 0.000 0.435 420 I N -0.894 119.696 120.570 0.033 0.000 2.394 420 I HA -0.222 3.948 4.170 0.000 0.000 0.251 420 I C 2.622 178.762 176.117 0.039 0.000 1.136 420 I CA 0.697 62.020 61.300 0.037 0.000 1.425 420 I CB -0.107 37.921 38.000 0.046 0.000 1.079 420 I HN 0.244 nan 8.210 nan 0.000 0.425 421 R N 0.009 120.535 120.500 0.042 0.000 2.075 421 R HA -0.025 4.315 4.340 0.000 0.000 0.226 421 R C 2.234 178.552 176.300 0.030 0.000 1.114 421 R CA 0.930 57.055 56.100 0.041 0.000 0.972 421 R CB -0.853 29.474 30.300 0.045 0.000 0.869 421 R HN 0.218 nan 8.270 nan 0.000 0.437 422 V N 1.547 121.477 119.914 0.026 0.000 2.287 422 V HA -0.251 3.869 4.120 0.000 0.000 0.248 422 V C 2.560 178.665 176.094 0.017 0.000 1.053 422 V CA 1.969 64.281 62.300 0.020 0.000 1.027 422 V CB -0.941 30.892 31.823 0.017 0.000 0.646 422 V HN 0.308 nan 8.190 nan 0.000 0.447 423 A N 0.784 123.616 122.820 0.019 0.000 1.908 423 A HA -0.256 4.064 4.320 0.000 0.000 0.218 423 A C 2.537 180.131 177.584 0.016 0.000 1.181 423 A CA 2.581 54.628 52.037 0.016 0.000 0.627 423 A CB -0.857 18.153 19.000 0.017 0.000 0.818 423 A HN 0.721 nan 8.150 nan 0.000 0.445 424 S N -0.571 115.140 115.700 0.020 0.000 2.447 424 S HA -0.083 4.387 4.470 0.000 0.000 0.233 424 S C 1.677 176.285 174.600 0.014 0.000 1.006 424 S CA 1.336 59.547 58.200 0.018 0.000 0.957 424 S CB -0.290 62.923 63.200 0.022 0.000 0.773 424 S HN 0.592 nan 8.310 nan 0.000 0.507 425 K N 0.622 121.030 120.400 0.015 0.000 2.365 425 K HA 0.237 4.557 4.320 0.000 0.000 0.199 425 K C 1.152 177.757 176.600 0.009 0.000 1.045 425 K CA 0.644 56.938 56.287 0.011 0.000 0.962 425 K CB -0.170 32.337 32.500 0.012 0.000 0.759 425 K HN 0.440 nan 8.250 nan 0.000 0.469 426 L N -0.323 120.905 121.223 0.009 0.000 2.667 426 L HA 0.201 4.541 4.340 0.000 0.000 0.232 426 L C 1.894 178.768 176.870 0.006 0.000 1.138 426 L CA -0.176 54.668 54.840 0.007 0.000 0.921 426 L CB -0.076 41.986 42.059 0.006 0.000 1.180 426 L HN 0.053 nan 8.230 nan 0.000 0.487 427 A N 0.436 123.260 122.820 0.006 0.000 2.042 427 A HA -0.236 4.084 4.320 0.000 0.000 0.222 427 A C 1.628 179.215 177.584 0.004 0.000 1.167 427 A CA 2.005 54.045 52.037 0.005 0.000 0.649 427 A CB -0.265 18.738 19.000 0.005 0.000 0.809 427 A HN 0.368 nan 8.150 nan 0.000 0.457 428 D N -1.414 118.988 120.400 0.003 0.000 2.349 428 D HA 0.160 4.800 4.640 0.000 0.000 0.214 428 D C 0.322 176.624 176.300 0.002 0.000 1.063 428 D CA -0.239 53.762 54.000 0.002 0.000 0.847 428 D CB -0.126 40.676 40.800 0.002 0.000 0.933 428 D HN 0.359 nan 8.370 nan 0.000 0.513 429 L N 1.738 122.962 121.223 0.003 0.000 2.490 429 L HA 0.101 4.441 4.340 0.000 0.000 0.274 429 L C 0.083 176.954 176.870 0.002 0.000 1.201 429 L CA 0.640 55.481 54.840 0.002 0.000 0.869 429 L CB 0.159 42.219 42.059 0.002 0.000 1.123 429 L HN -0.236 nan 8.230 nan 0.000 0.484 430 R N 2.866 123.366 120.500 0.001 0.000 2.836 430 R HA 0.725 5.065 4.340 0.000 0.000 0.269 430 R C -0.188 176.112 176.300 0.001 0.000 1.010 430 R CA -0.297 55.804 56.100 0.001 0.000 0.930 430 R CB 1.515 31.816 30.300 0.001 0.000 1.218 430 R HN 0.819 nan 8.270 nan 0.000 0.473 431 G N -0.325 108.475 108.800 0.001 0.000 3.119 431 G HA2 0.243 4.203 3.960 0.000 0.000 0.206 431 G HA3 0.243 4.203 3.960 0.000 0.000 0.206 431 G C -0.055 174.845 174.900 0.001 0.000 1.313 431 G CA -0.239 44.861 45.100 0.001 0.000 1.010 431 G HN 0.400 nan 8.290 nan 0.000 0.578 432 Q N -0.416 119.384 119.800 0.001 0.000 2.389 432 Q HA 0.143 4.483 4.340 0.000 0.000 0.204 432 Q C 0.109 176.110 176.000 0.001 0.000 0.944 432 Q CA 0.780 56.584 55.803 0.001 0.000 0.908 432 Q CB 0.118 28.857 28.738 0.001 0.000 1.002 432 Q HN 0.593 nan 8.270 nan 0.000 0.493 433 N N -2.758 115.943 118.700 0.001 0.000 3.106 433 N HA 0.180 4.920 4.740 0.000 0.000 0.253 433 N C 0.229 175.740 175.510 0.001 0.000 1.506 433 N CA 0.101 53.152 53.050 0.001 0.000 0.876 433 N CB 0.117 38.605 38.487 0.001 0.000 1.452 433 N HN -0.157 nan 8.380 nan 0.000 0.542 434 E N -0.407 119.794 120.200 0.002 0.000 2.153 434 E HA -0.157 4.193 4.350 0.000 0.000 0.194 434 E C 0.814 177.416 176.600 0.002 0.000 0.988 434 E CA 1.890 58.291 56.400 0.002 0.000 0.811 434 E CB -1.027 28.673 29.700 0.001 0.000 0.746 434 E HN 0.644 nan 8.360 nan 0.000 0.466 435 D N 0.064 120.465 120.400 0.002 0.000 2.144 435 D HA -0.108 4.532 4.640 0.000 0.000 0.200 435 D C 2.140 178.441 176.300 0.003 0.000 0.978 435 D CA 1.181 55.183 54.000 0.003 0.000 0.833 435 D CB -0.274 40.529 40.800 0.004 0.000 0.961 435 D HN 0.566 nan 8.370 nan 0.000 0.470 436 Q N 0.182 119.984 119.800 0.003 0.000 2.124 436 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 436 Q C 1.722 177.723 176.000 0.002 0.000 0.977 436 Q CA 0.784 56.588 55.803 0.002 0.000 0.850 436 Q CB -0.006 28.733 28.738 0.002 0.000 0.901 436 Q HN 0.240 nan 8.270 nan 0.000 0.429 437 N N -0.034 118.668 118.700 0.002 0.000 2.166 437 N HA -0.115 4.625 4.740 0.000 0.000 0.186 437 N C 1.790 177.302 175.510 0.003 0.000 1.019 437 N CA 0.878 53.929 53.050 0.002 0.000 0.856 437 N CB -0.241 38.247 38.487 0.002 0.000 0.993 437 N HN 0.047 nan 8.380 nan 0.000 0.426 438 V N 0.791 120.706 119.914 0.003 0.000 2.358 438 V HA -0.107 4.013 4.120 0.000 0.000 0.246 438 V C 2.439 178.536 176.094 0.004 0.000 1.047 438 V CA 1.932 64.234 62.300 0.004 0.000 1.035 438 V CB -1.202 30.623 31.823 0.004 0.000 0.658 438 V HN 0.321 nan 8.190 nan 0.000 0.452 439 G N 0.122 108.924 108.800 0.004 0.000 2.476 439 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 439 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 439 G C 1.578 176.480 174.900 0.004 0.000 1.164 439 G CA 1.313 46.416 45.100 0.004 0.000 0.768 439 G HN 0.490 nan 8.290 nan 0.000 0.560 440 I N 0.415 120.987 120.570 0.003 0.000 2.163 440 I HA -0.179 3.991 4.170 0.000 0.000 0.243 440 I C 2.704 178.824 176.117 0.004 0.000 1.085 440 I CA 1.214 62.516 61.300 0.003 0.000 1.347 440 I CB -0.087 37.914 38.000 0.002 0.000 1.044 440 I HN -0.001 nan 8.210 nan 0.000 0.408 441 K N 0.371 120.774 120.400 0.004 0.000 2.147 441 K HA -0.071 4.249 4.320 0.000 0.000 0.205 441 K C 2.126 178.729 176.600 0.006 0.000 1.049 441 K CA 0.989 57.279 56.287 0.005 0.000 0.936 441 K CB -0.758 31.745 32.500 0.005 0.000 0.722 441 K HN 0.218 nan 8.250 nan 0.000 0.446 442 V N 1.477 121.394 119.914 0.006 0.000 2.343 442 V HA -0.223 3.897 4.120 0.000 0.000 0.247 442 V C 2.392 178.490 176.094 0.008 0.000 1.051 442 V CA 1.956 64.260 62.300 0.007 0.000 1.036 442 V CB -0.633 31.194 31.823 0.007 0.000 0.654 442 V HN 0.295 nan 8.190 nan 0.000 0.451 443 A N -0.437 122.387 122.820 0.007 0.000 1.897 443 A HA -0.069 4.251 4.320 0.000 0.000 0.215 443 A C 2.148 179.737 177.584 0.008 0.000 1.181 443 A CA 1.389 53.431 52.037 0.007 0.000 0.620 443 A CB -0.417 18.586 19.000 0.005 0.000 0.821 443 A HN 0.501 nan 8.150 nan 0.000 0.443 444 L N -1.299 119.929 121.223 0.008 0.000 2.093 444 L HA -0.117 4.223 4.340 0.000 0.000 0.208 444 L C 2.768 179.645 176.870 0.011 0.000 1.085 444 L CA 1.490 56.336 54.840 0.009 0.000 0.755 444 L CB -0.498 41.567 42.059 0.009 0.000 0.904 444 L HN 0.389 nan 8.230 nan 0.000 0.435 445 R N 0.328 120.834 120.500 0.009 0.000 2.075 445 R HA -0.116 4.224 4.340 0.000 0.000 0.232 445 R C 2.396 178.703 176.300 0.011 0.000 1.126 445 R CA 1.262 57.367 56.100 0.010 0.000 0.963 445 R CB -0.200 30.105 30.300 0.008 0.000 0.858 445 R HN 0.336 nan 8.270 nan 0.000 0.435 446 A N 0.503 123.329 122.820 0.011 0.000 2.019 446 A HA -0.170 4.150 4.320 0.000 0.000 0.219 446 A C 2.070 179.663 177.584 0.014 0.000 1.164 446 A CA 1.298 53.343 52.037 0.012 0.000 0.644 446 A CB -0.389 18.619 19.000 0.013 0.000 0.805 446 A HN 0.317 nan 8.150 nan 0.000 0.449 447 M N -0.475 119.133 119.600 0.015 0.000 2.358 447 M HA -0.172 4.308 4.480 0.000 0.000 0.264 447 M C 1.520 177.831 176.300 0.019 0.000 1.064 447 M CA 1.393 56.703 55.300 0.017 0.000 1.093 447 M CB -0.331 32.279 32.600 0.016 0.000 1.401 447 M HN 0.498 nan 8.290 nan 0.000 0.440 448 E N 0.093 120.303 120.200 0.017 0.000 2.427 448 E HA -0.018 4.332 4.350 0.000 0.000 0.196 448 E C 1.994 178.602 176.600 0.014 0.000 1.028 448 E CA 0.566 56.976 56.400 0.017 0.000 0.864 448 E CB -0.055 29.654 29.700 0.015 0.000 0.813 448 E HN 0.496 nan 8.360 nan 0.000 0.514 449 A N 2.357 125.185 122.820 0.014 0.000 1.902 449 A HA -0.103 4.217 4.320 0.000 0.000 0.217 449 A C -0.252 177.340 177.584 0.013 0.000 1.181 449 A CA 1.086 53.130 52.037 0.012 0.000 0.623 449 A CB -1.218 17.789 19.000 0.012 0.000 0.818 449 A HN 0.137 nan 8.150 nan 0.000 0.443 450 P HA -0.134 nan 4.420 nan 0.000 0.216 450 P C 1.776 179.087 177.300 0.018 0.000 1.153 450 P CA 0.835 63.945 63.100 0.018 0.000 0.848 450 P CB -0.078 31.635 31.700 0.021 0.000 0.787 451 L N -0.743 120.492 121.223 0.020 0.000 2.046 451 L HA -0.145 4.195 4.340 0.000 0.000 0.208 451 L C 2.409 179.283 176.870 0.008 0.000 1.077 451 L CA 1.671 56.525 54.840 0.022 0.000 0.747 451 L CB -0.256 41.819 42.059 0.027 0.000 0.896 451 L HN -0.199 nan 8.230 nan 0.000 0.432 452 R N -0.830 119.671 120.500 0.001 0.000 2.096 452 R HA -0.211 4.129 4.340 0.000 0.000 0.235 452 R C 2.296 178.592 176.300 -0.007 0.000 1.127 452 R CA 1.599 57.693 56.100 -0.010 0.000 0.968 452 R CB -0.238 30.058 30.300 -0.006 0.000 0.861 452 R HN 0.402 nan 8.270 nan 0.000 0.440 453 Q N 1.062 120.864 119.800 0.002 0.000 2.049 453 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 453 Q C 1.837 177.842 176.000 0.008 0.000 0.971 453 Q CA 1.428 57.233 55.803 0.004 0.000 0.833 453 Q CB -0.135 28.607 28.738 0.007 0.000 0.896 453 Q HN 0.290 nan 8.270 nan 0.000 0.434 454 I N -0.440 120.139 120.570 0.016 0.000 2.194 454 I HA -0.319 3.851 4.170 0.000 0.000 0.246 454 I C 2.035 178.174 176.117 0.037 0.000 1.093 454 I CA 1.154 62.471 61.300 0.028 0.000 1.355 454 I CB -0.303 37.721 38.000 0.040 0.000 1.046 454 I HN 0.094 nan 8.210 nan 0.000 0.413 455 V N 0.254 120.179 119.914 0.018 0.000 2.358 455 V HA -0.258 3.862 4.120 0.000 0.000 0.246 455 V C 2.320 178.408 176.094 -0.011 0.000 1.047 455 V CA 1.479 63.772 62.300 -0.013 0.000 1.035 455 V CB -0.463 31.289 31.823 -0.120 0.000 0.658 455 V HN 0.331 nan 8.190 nan 0.000 0.452 456 L N 0.882 122.098 121.223 -0.011 0.000 2.042 456 L HA -0.157 4.183 4.340 0.000 0.000 0.210 456 L C 2.177 179.049 176.870 0.003 0.000 1.076 456 L CA 1.944 56.779 54.840 -0.007 0.000 0.749 456 L CB -0.915 41.140 42.059 -0.006 0.000 0.893 456 L HN 0.329 nan 8.230 nan 0.000 0.432 457 N N -1.174 117.531 118.700 0.008 0.000 2.289 457 N HA -0.154 4.586 4.740 0.000 0.000 0.184 457 N C 1.784 177.303 175.510 0.016 0.000 1.016 457 N CA 1.536 54.592 53.050 0.010 0.000 0.872 457 N CB -0.761 37.732 38.487 0.010 0.000 0.973 457 N HN 0.435 nan 8.380 nan 0.000 0.433 458 C N -0.520 118.798 119.300 0.029 0.000 2.437 458 C HA 0.171 4.631 4.460 0.000 0.000 0.283 458 C C 1.757 176.763 174.990 0.026 0.000 1.424 458 C CA 0.455 59.496 59.018 0.038 0.000 1.782 458 C CB -1.278 26.515 27.740 0.088 0.000 1.833 458 C HN 0.623 nan 8.230 nan 0.000 0.532 459 G N 0.559 109.368 108.800 0.015 0.000 2.136 459 G HA2 -0.164 3.796 3.960 0.000 0.000 0.242 459 G HA3 -0.164 3.796 3.960 0.000 0.000 0.242 459 G C -0.189 174.715 174.900 0.006 0.000 0.989 459 G CA 0.257 45.363 45.100 0.009 0.000 0.682 459 G HN 0.510 nan 8.290 nan 0.000 0.522 460 E N 0.135 120.334 120.200 -0.001 0.000 2.284 460 E HA 0.458 4.808 4.350 0.000 0.000 0.255 460 E C 0.189 176.762 176.600 -0.045 0.000 1.052 460 E CA -0.718 55.668 56.400 -0.023 0.000 0.904 460 E CB 0.597 30.267 29.700 -0.049 0.000 1.217 460 E HN 0.501 nan 8.360 nan 0.000 0.438 461 E N 1.643 121.809 120.200 -0.057 0.000 2.089 461 E HA 0.134 4.484 4.350 0.000 0.000 0.284 461 E C -1.726 174.830 176.600 -0.073 0.000 1.023 461 E CA -1.671 54.700 56.400 -0.049 0.000 0.819 461 E CB 0.976 30.658 29.700 -0.029 0.000 1.076 461 E HN 0.105 nan 8.360 nan 0.000 0.396 462 P HA -0.189 nan 4.420 nan 0.000 0.215 462 P C 1.159 178.431 177.300 -0.046 0.000 1.157 462 P CA 1.223 64.288 63.100 -0.059 0.000 0.874 462 P CB 0.313 31.994 31.700 -0.033 0.000 0.790 463 S N -1.199 114.483 115.700 -0.029 0.000 2.406 463 S HA -0.064 4.407 4.470 0.000 0.000 0.228 463 S C 1.950 176.541 174.600 -0.014 0.000 1.020 463 S CA 0.770 58.960 58.200 -0.017 0.000 0.965 463 S CB -0.913 62.281 63.200 -0.010 0.000 0.798 463 S HN -0.066 nan 8.310 nan 0.000 0.488 464 V N 1.172 121.074 119.914 -0.021 0.000 2.323 464 V HA -0.104 4.016 4.120 0.000 0.000 0.244 464 V C 2.279 178.375 176.094 0.004 0.000 1.041 464 V CA 1.371 63.667 62.300 -0.007 0.000 1.025 464 V CB -0.600 31.221 31.823 -0.004 0.000 0.656 464 V HN 0.323 nan 8.190 nan 0.000 0.451 465 V N 0.379 120.266 119.914 -0.047 0.000 2.295 465 V HA -0.247 3.874 4.120 0.000 0.000 0.246 465 V C 2.738 178.843 176.094 0.018 0.000 1.049 465 V CA 1.988 64.255 62.300 -0.055 0.000 1.024 465 V CB -1.218 30.365 31.823 -0.399 0.000 0.648 465 V HN 0.548 nan 8.190 nan 0.000 0.447 466 A N 0.464 123.278 122.820 -0.010 0.000 1.917 466 A HA -0.341 3.979 4.320 0.000 0.000 0.219 466 A C 2.070 179.678 177.584 0.040 0.000 1.182 466 A CA 2.612 54.660 52.037 0.019 0.000 0.633 466 A CB -0.945 18.058 19.000 0.006 0.000 0.819 466 A HN 0.634 nan 8.150 nan 0.000 0.448 467 N N -1.004 117.713 118.700 0.027 0.000 2.120 467 N HA -0.108 4.632 4.740 0.000 0.000 0.188 467 N C 1.667 177.197 175.510 0.034 0.000 1.024 467 N CA 2.166 55.230 53.050 0.023 0.000 0.852 467 N CB -0.288 38.205 38.487 0.009 0.000 1.003 467 N HN 0.406 nan 8.380 nan 0.000 0.424 468 T N -0.637 113.942 114.554 0.042 0.000 2.812 468 T HA -0.038 4.312 4.350 0.000 0.000 0.264 468 T C 1.930 176.718 174.700 0.147 0.000 1.042 468 T CA 1.095 63.206 62.100 0.019 0.000 1.140 468 T CB -0.312 68.482 68.868 -0.124 0.000 0.870 468 T HN 0.009 nan 8.240 nan 0.000 0.445 469 V N 1.761 121.801 119.914 0.210 0.000 2.343 469 V HA -0.165 3.955 4.120 0.000 0.000 0.247 469 V C 2.421 178.641 176.094 0.210 0.000 1.051 469 V CA 1.508 63.971 62.300 0.272 0.000 1.036 469 V CB -0.503 31.434 31.823 0.189 0.000 0.654 469 V HN 0.468 nan 8.190 nan 0.000 0.451 470 K N 0.329 120.801 120.400 0.119 0.000 2.211 470 K HA -0.110 4.210 4.320 0.000 0.000 0.204 470 K C 2.044 178.678 176.600 0.058 0.000 1.047 470 K CA 1.355 57.688 56.287 0.078 0.000 0.935 470 K CB -0.439 32.089 32.500 0.048 0.000 0.728 470 K HN 0.584 nan 8.250 nan 0.000 0.452 471 G N 0.776 109.606 108.800 0.050 0.000 2.712 471 G HA2 0.015 3.975 3.960 0.000 0.000 0.212 471 G HA3 0.015 3.975 3.960 0.000 0.000 0.212 471 G C 0.689 175.557 174.900 -0.052 0.000 1.142 471 G CA 0.318 45.415 45.100 -0.005 0.000 0.789 471 G HN 0.326 nan 8.290 nan 0.000 0.535 472 G N -0.163 108.622 108.800 -0.025 0.000 2.531 472 G HA2 0.530 4.490 3.960 0.000 0.000 0.281 472 G HA3 0.530 4.490 3.960 0.000 0.000 0.281 472 G C -0.770 174.124 174.900 -0.011 0.000 1.382 472 G CA -0.004 44.994 45.100 -0.170 0.000 1.045 472 G HN 0.338 nan 8.290 nan 0.000 0.533 473 D N -3.681 116.720 120.400 0.001 0.000 2.759 473 D HA 0.558 5.198 4.640 0.000 0.000 0.321 473 D C 0.712 177.069 176.300 0.096 0.000 1.267 473 D CA 0.262 54.298 54.000 0.059 0.000 0.933 473 D CB 0.366 41.176 40.800 0.017 0.000 1.431 473 D HN 1.397 nan 8.370 nan 0.000 0.504 474 G N 0.323 109.167 108.800 0.074 0.000 2.622 474 G HA2 -0.386 3.575 3.960 0.000 0.000 0.307 474 G HA3 -0.386 3.575 3.960 0.000 0.000 0.307 474 G C 0.301 175.262 174.900 0.102 0.000 1.226 474 G CA 0.624 45.768 45.100 0.074 0.000 0.997 474 G HN 0.741 nan 8.290 nan 0.000 0.551 475 N N -0.126 118.639 118.700 0.107 0.000 2.314 475 N HA 0.263 5.003 4.740 0.000 0.000 0.200 475 N C 0.325 175.925 175.510 0.150 0.000 1.135 475 N CA -0.095 53.018 53.050 0.104 0.000 0.835 475 N CB 0.210 38.740 38.487 0.072 0.000 0.989 475 N HN 0.482 nan 8.380 nan 0.000 0.478 476 Y N 1.547 121.880 120.300 0.055 0.000 2.717 476 Y HA 0.252 4.802 4.550 0.000 0.000 0.330 476 Y C 0.793 176.763 175.900 0.117 0.000 1.217 476 Y CA 0.415 58.564 58.100 0.081 0.000 1.506 476 Y CB 0.088 38.588 38.460 0.066 0.000 1.268 476 Y HN 0.036 nan 8.280 nan 0.000 0.561 477 G N 3.891 112.483 108.800 -0.347 0.000 2.619 477 G HA2 0.256 4.216 3.960 0.000 0.000 0.305 477 G HA3 0.256 4.216 3.960 0.000 0.000 0.305 477 G C -2.469 172.335 174.900 -0.159 0.000 1.330 477 G CA -0.958 44.035 45.100 -0.179 0.000 0.789 477 G HN 0.512 nan 8.290 nan 0.000 0.487 478 Y N 1.645 121.814 120.300 -0.219 0.000 2.331 478 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 478 Y C 0.042 175.789 175.900 -0.255 0.000 0.976 478 Y CA -1.390 56.491 58.100 -0.365 0.000 1.137 478 Y CB 1.342 39.583 38.460 -0.365 0.000 1.172 478 Y HN 0.420 nan 8.280 nan 0.000 0.478 479 N N 4.656 122.939 118.700 -0.696 0.000 2.415 479 N HA 0.173 4.913 4.740 0.000 0.000 0.246 479 N C 0.325 175.400 175.510 -0.724 0.000 1.078 479 N CA 0.527 53.262 53.050 -0.525 0.000 0.942 479 N CB 1.407 39.677 38.487 -0.363 0.000 1.140 479 N HN 0.881 nan 8.380 nan 0.000 0.501 480 A N 3.583 126.143 122.820 -0.433 0.000 2.067 480 A HA 0.092 4.412 4.320 0.000 0.000 0.217 480 A C 1.954 179.419 177.584 -0.198 0.000 1.156 480 A CA 1.212 53.075 52.037 -0.290 0.000 0.683 480 A CB -0.271 18.712 19.000 -0.030 0.000 0.808 480 A HN 0.699 nan 8.150 nan 0.000 0.455 481 A N -0.145 122.568 122.820 -0.178 0.000 1.929 481 A HA -0.036 4.284 4.320 0.000 0.000 0.216 481 A C 2.294 179.796 177.584 -0.137 0.000 1.176 481 A CA 2.199 54.162 52.037 -0.123 0.000 0.628 481 A CB -0.849 18.094 19.000 -0.096 0.000 0.816 481 A HN 0.675 nan 8.150 nan 0.000 0.444 482 T N -3.766 110.671 114.554 -0.194 0.000 3.022 482 T HA 0.233 4.583 4.350 0.000 0.000 0.250 482 T C 0.287 174.864 174.700 -0.205 0.000 1.060 482 T CA 0.627 62.628 62.100 -0.165 0.000 1.013 482 T CB -0.193 68.586 68.868 -0.148 0.000 0.982 482 T HN 0.562 nan 8.240 nan 0.000 0.508 483 E N 1.248 121.230 120.200 -0.363 0.000 2.416 483 E HA -0.127 4.223 4.350 0.000 0.000 0.249 483 E C -0.867 175.503 176.600 -0.384 0.000 1.124 483 E CA 0.418 56.568 56.400 -0.417 0.000 0.732 483 E CB -1.081 28.579 29.700 -0.067 0.000 1.286 483 E HN 0.645 nan 8.360 nan 0.000 0.394 484 E N -0.290 119.596 120.200 -0.523 0.000 2.312 484 E HA 0.377 4.727 4.350 0.000 0.000 0.267 484 E C -0.519 175.838 176.600 -0.405 0.000 0.894 484 E CA -0.747 55.478 56.400 -0.290 0.000 0.773 484 E CB 1.012 30.635 29.700 -0.129 0.000 1.241 484 E HN 0.051 nan 8.360 nan 0.000 0.432 485 Y N 0.003 120.266 120.300 -0.061 0.000 2.300 485 Y HA 0.564 5.114 4.550 0.000 0.000 0.328 485 Y C 1.227 177.055 175.900 -0.120 0.000 1.270 485 Y CA 0.632 58.651 58.100 -0.135 0.000 1.352 485 Y CB 1.532 39.951 38.460 -0.068 0.000 1.286 485 Y HN 0.677 nan 8.280 nan 0.000 0.536 486 G N 0.788 109.558 108.800 -0.050 0.000 2.325 486 G HA2 0.008 3.968 3.960 0.000 0.000 0.295 486 G HA3 0.008 3.968 3.960 0.000 0.000 0.295 486 G C -1.929 172.989 174.900 0.030 0.000 1.274 486 G CA -1.142 43.991 45.100 0.056 0.000 0.857 486 G HN 0.502 nan 8.290 nan 0.000 0.499 487 N N 0.944 119.689 118.700 0.075 0.000 2.408 487 N HA 0.171 4.911 4.740 0.000 0.000 0.257 487 N C 1.543 177.067 175.510 0.024 0.000 1.064 487 N CA -0.553 52.543 53.050 0.077 0.000 0.952 487 N CB 1.028 39.565 38.487 0.084 0.000 1.093 487 N HN 0.342 nan 8.380 nan 0.000 0.490 488 M N 3.337 122.946 119.600 0.015 0.000 2.213 488 M HA -0.117 4.363 4.480 0.000 0.000 0.263 488 M C 1.465 177.765 176.300 0.001 0.000 1.062 488 M CA 0.885 56.181 55.300 -0.007 0.000 1.105 488 M CB -0.514 32.085 32.600 -0.003 0.000 1.385 488 M HN 0.532 nan 8.290 nan 0.000 0.417 489 I N 0.606 121.186 120.570 0.016 0.000 2.233 489 I HA -0.210 3.960 4.170 0.000 0.000 0.243 489 I C 1.860 177.983 176.117 0.010 0.000 1.093 489 I CA 1.281 62.589 61.300 0.014 0.000 1.380 489 I CB -1.733 36.279 38.000 0.020 0.000 1.067 489 I HN 0.195 nan 8.210 nan 0.000 0.413 490 D N 0.622 121.031 120.400 0.015 0.000 2.182 490 D HA -0.175 4.465 4.640 0.000 0.000 0.201 490 D C 2.132 178.432 176.300 0.001 0.000 0.986 490 D CA 1.196 55.202 54.000 0.011 0.000 0.847 490 D CB -0.206 40.606 40.800 0.019 0.000 0.942 490 D HN 0.338 nan 8.370 nan 0.000 0.467 491 M N -0.897 118.698 119.600 -0.008 0.000 2.561 491 M HA 0.161 4.641 4.480 0.000 0.000 0.238 491 M C 0.961 177.247 176.300 -0.023 0.000 1.131 491 M CA 0.375 55.662 55.300 -0.023 0.000 1.046 491 M CB 0.580 33.154 32.600 -0.043 0.000 1.532 491 M HN 0.065 nan 8.290 nan 0.000 0.497 492 G N 2.139 110.931 108.800 -0.014 0.000 2.176 492 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 492 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 492 G C -0.052 174.839 174.900 -0.015 0.000 1.024 492 G CA -0.179 44.914 45.100 -0.012 0.000 0.755 492 G HN 0.537 nan 8.290 nan 0.000 0.507 493 I N 0.959 121.519 120.570 -0.017 0.000 2.412 493 I HA 0.451 4.621 4.170 0.000 0.000 0.279 493 I C 0.318 176.431 176.117 -0.006 0.000 1.063 493 I CA -0.534 60.755 61.300 -0.019 0.000 1.193 493 I CB 0.632 38.611 38.000 -0.035 0.000 1.370 493 I HN -0.023 nan 8.210 nan 0.000 0.479 494 L N 4.520 125.743 121.223 -0.000 0.000 2.362 494 L HA 0.627 4.967 4.340 0.000 0.000 0.271 494 L C -0.920 175.956 176.870 0.011 0.000 1.002 494 L CA -0.882 53.962 54.840 0.007 0.000 0.818 494 L CB 2.078 44.142 42.059 0.008 0.000 1.298 494 L HN 0.328 nan 8.230 nan 0.000 0.420 495 D N 2.063 122.472 120.400 0.015 0.000 2.248 495 D HA 0.403 5.043 4.640 0.000 0.000 0.246 495 D C -2.541 173.773 176.300 0.023 0.000 1.027 495 D CA -1.537 52.475 54.000 0.020 0.000 0.853 495 D CB 2.116 42.929 40.800 0.022 0.000 1.243 495 D HN 0.139 nan 8.370 nan 0.000 0.462 496 P HA 0.093 nan 4.420 nan 0.000 0.271 496 P C 0.778 178.094 177.300 0.027 0.000 1.220 496 P CA -0.072 63.044 63.100 0.026 0.000 0.768 496 P CB 0.636 32.357 31.700 0.034 0.000 0.848 497 T N 2.219 116.785 114.554 0.021 0.000 2.778 497 T HA -0.209 4.141 4.350 0.000 0.000 0.269 497 T C 1.552 176.267 174.700 0.024 0.000 1.050 497 T CA 1.311 63.423 62.100 0.020 0.000 1.137 497 T CB -0.270 68.607 68.868 0.015 0.000 0.860 497 T HN 0.509 nan 8.240 nan 0.000 0.468 498 K N 0.966 121.381 120.400 0.026 0.000 2.217 498 K HA -0.031 4.289 4.320 0.000 0.000 0.202 498 K C 2.381 179.010 176.600 0.049 0.000 1.051 498 K CA 0.993 57.300 56.287 0.032 0.000 0.952 498 K CB -0.192 32.324 32.500 0.027 0.000 0.736 498 K HN 0.331 nan 8.250 nan 0.000 0.453 499 V N 0.084 120.029 119.914 0.052 0.000 2.488 499 V HA -0.121 3.999 4.120 0.000 0.000 0.246 499 V C 1.689 177.817 176.094 0.057 0.000 1.046 499 V CA 2.172 64.510 62.300 0.063 0.000 1.053 499 V CB -0.388 31.474 31.823 0.064 0.000 0.679 499 V HN 0.293 nan 8.190 nan 0.000 0.458 500 T N 0.533 115.113 114.554 0.043 0.000 2.777 500 T HA -0.143 4.207 4.350 0.000 0.000 0.266 500 T C 1.975 176.696 174.700 0.035 0.000 1.040 500 T CA 1.988 64.110 62.100 0.037 0.000 1.141 500 T CB -0.386 68.499 68.868 0.028 0.000 0.868 500 T HN 0.566 nan 8.240 nan 0.000 0.444 501 R N 0.912 121.429 120.500 0.028 0.000 2.091 501 R HA -0.101 4.239 4.340 0.000 0.000 0.238 501 R C 2.462 178.772 176.300 0.016 0.000 1.136 501 R CA 1.773 57.881 56.100 0.014 0.000 0.959 501 R CB -0.296 30.007 30.300 0.005 0.000 0.856 501 R HN 0.267 nan 8.270 nan 0.000 0.437 502 S N 0.439 116.175 115.700 0.060 0.000 2.368 502 S HA -0.059 4.411 4.470 0.000 0.000 0.224 502 S C 2.003 176.713 174.600 0.182 0.000 1.029 502 S CA 0.942 59.219 58.200 0.128 0.000 0.988 502 S CB -0.140 63.197 63.200 0.227 0.000 0.838 502 S HN 0.554 nan 8.310 nan 0.000 0.462 503 A N 1.667 124.565 122.820 0.131 0.000 1.883 503 A HA -0.091 4.229 4.320 0.000 0.000 0.217 503 A C 2.152 179.796 177.584 0.098 0.000 1.186 503 A CA 1.566 53.676 52.037 0.120 0.000 0.624 503 A CB -0.823 18.221 19.000 0.074 0.000 0.822 503 A HN 0.413 nan 8.150 nan 0.000 0.444 504 L N -0.340 120.915 121.223 0.053 0.000 2.056 504 L HA -0.173 4.167 4.340 0.000 0.000 0.207 504 L C 2.480 179.349 176.870 -0.001 0.000 1.078 504 L CA 2.323 57.178 54.840 0.025 0.000 0.749 504 L CB -0.631 41.434 42.059 0.010 0.000 0.901 504 L HN 0.510 nan 8.230 nan 0.000 0.433 505 Q N -2.084 117.684 119.800 -0.053 0.000 2.172 505 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 505 Q C 2.058 177.940 176.000 -0.196 0.000 0.964 505 Q CA 1.594 57.301 55.803 -0.159 0.000 0.855 505 Q CB -0.171 28.402 28.738 -0.276 0.000 0.918 505 Q HN 0.529 nan 8.270 nan 0.000 0.444 506 Y N 0.168 120.472 120.300 0.007 0.000 2.263 506 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 506 Y C 2.368 178.271 175.900 0.005 0.000 1.130 506 Y CA 0.831 58.935 58.100 0.006 0.000 1.179 506 Y CB -0.548 37.916 38.460 0.006 0.000 0.998 506 Y HN 0.113 nan 8.280 nan 0.000 0.532 507 A N 0.326 123.235 122.820 0.149 0.000 1.865 507 A HA -0.211 4.109 4.320 0.000 0.000 0.217 507 A C 2.468 180.086 177.584 0.056 0.000 1.191 507 A CA 2.268 54.357 52.037 0.086 0.000 0.623 507 A CB -1.320 17.718 19.000 0.063 0.000 0.826 507 A HN 0.397 nan 8.150 nan 0.000 0.444 508 A N -0.983 121.856 122.820 0.032 0.000 1.930 508 A HA -0.072 4.248 4.320 0.000 0.000 0.217 508 A C 2.476 180.069 177.584 0.014 0.000 1.175 508 A CA 2.153 54.198 52.037 0.014 0.000 0.627 508 A CB -0.938 18.058 19.000 -0.006 0.000 0.815 508 A HN 0.641 nan 8.150 nan 0.000 0.443 509 S N -0.639 115.070 115.700 0.015 0.000 2.368 509 S HA -0.127 4.343 4.470 0.000 0.000 0.225 509 S C 1.825 176.453 174.600 0.047 0.000 1.030 509 S CA 1.876 60.090 58.200 0.023 0.000 0.999 509 S CB -0.365 62.849 63.200 0.024 0.000 0.844 509 S HN 0.291 nan 8.310 nan 0.000 0.459 510 V N 1.657 121.611 119.914 0.067 0.000 2.649 510 V HA 0.138 4.258 4.120 0.000 0.000 0.248 510 V C 2.800 178.917 176.094 0.038 0.000 1.054 510 V CA 1.184 63.518 62.300 0.057 0.000 1.073 510 V CB -1.030 30.830 31.823 0.063 0.000 0.699 510 V HN 0.582 nan 8.190 nan 0.000 0.463 511 A N 0.899 123.740 122.820 0.036 0.000 1.902 511 A HA -0.088 4.232 4.320 0.000 0.000 0.217 511 A C 2.401 179.997 177.584 0.021 0.000 1.181 511 A CA 1.942 53.995 52.037 0.026 0.000 0.623 511 A CB -1.158 17.856 19.000 0.024 0.000 0.818 511 A HN 0.504 nan 8.150 nan 0.000 0.443 512 G N -0.066 108.745 108.800 0.019 0.000 2.418 512 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 512 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 512 G C 1.550 176.460 174.900 0.016 0.000 1.158 512 G CA 1.060 46.169 45.100 0.015 0.000 0.771 512 G HN 0.442 nan 8.290 nan 0.000 0.545 513 L N -0.175 121.060 121.223 0.020 0.000 2.042 513 L HA -0.096 4.244 4.340 0.000 0.000 0.210 513 L C 3.137 180.019 176.870 0.019 0.000 1.076 513 L CA 1.214 56.066 54.840 0.020 0.000 0.749 513 L CB -0.376 41.697 42.059 0.023 0.000 0.893 513 L HN 0.234 nan 8.230 nan 0.000 0.432 514 M N -0.660 118.952 119.600 0.020 0.000 2.132 514 M HA -0.179 4.301 4.480 0.000 0.000 0.263 514 M C 2.324 178.635 176.300 0.018 0.000 1.065 514 M CA 1.751 57.063 55.300 0.020 0.000 1.122 514 M CB -0.371 32.241 32.600 0.021 0.000 1.365 514 M HN 0.204 nan 8.290 nan 0.000 0.411 515 I N 0.200 120.780 120.570 0.017 0.000 2.454 515 I HA -0.213 3.957 4.170 0.000 0.000 0.254 515 I C 1.860 177.987 176.117 0.016 0.000 1.156 515 I CA 1.442 62.751 61.300 0.015 0.000 1.433 515 I CB -0.433 37.576 38.000 0.014 0.000 1.082 515 I HN 0.395 nan 8.210 nan 0.000 0.432 516 T N -3.418 111.146 114.554 0.017 0.000 3.186 516 T HA 0.150 4.500 4.350 0.000 0.000 0.257 516 T C 0.568 175.280 174.700 0.020 0.000 1.029 516 T CA -0.287 61.824 62.100 0.018 0.000 0.916 516 T CB -0.417 68.461 68.868 0.016 0.000 1.041 516 T HN -0.068 nan 8.240 nan 0.000 0.562 517 T N 2.555 117.120 114.554 0.019 0.000 2.780 517 T HA 0.277 4.627 4.350 0.000 0.000 0.294 517 T C 0.696 175.409 174.700 0.021 0.000 0.949 517 T CA -0.327 61.783 62.100 0.017 0.000 1.074 517 T CB 1.342 70.218 68.868 0.014 0.000 0.910 517 T HN 0.084 nan 8.240 nan 0.000 0.501 518 E N 0.869 121.085 120.200 0.026 0.000 2.413 518 E HA 0.183 4.533 4.350 0.000 0.000 0.203 518 E C 0.056 176.671 176.600 0.026 0.000 0.957 518 E CA -0.014 56.418 56.400 0.054 0.000 0.950 518 E CB 0.444 30.198 29.700 0.091 0.000 0.957 518 E HN 0.610 nan 8.360 nan 0.000 0.497 519 C N 0.356 119.619 119.300 -0.061 0.000 2.880 519 C HA 0.715 5.175 4.460 0.000 0.000 0.320 519 C C -1.349 173.546 174.990 -0.160 0.000 1.176 519 C CA -0.729 58.142 59.018 -0.246 0.000 1.390 519 C CB 0.243 27.780 27.740 -0.339 0.000 1.846 519 C HN 0.165 nan 8.230 nan 0.000 0.478 520 M N 5.021 124.527 119.600 -0.156 0.000 2.395 520 M HA 0.647 5.127 4.480 0.000 0.000 0.307 520 M C -1.118 175.241 176.300 0.098 0.000 1.091 520 M CA -0.618 54.705 55.300 0.039 0.000 0.919 520 M CB 2.158 34.902 32.600 0.241 0.000 1.662 520 M HN 0.403 nan 8.290 nan 0.000 0.440 521 V N 1.060 120.997 119.914 0.038 0.000 2.588 521 V HA 0.787 4.907 4.120 0.000 0.000 0.304 521 V C -0.426 175.611 176.094 -0.094 0.000 1.042 521 V CA -0.441 61.860 62.300 0.001 0.000 0.877 521 V CB 2.049 33.855 31.823 -0.030 0.000 0.996 521 V HN 0.955 nan 8.190 nan 0.000 0.425 522 T N 1.709 116.164 114.554 -0.165 0.000 2.853 522 T HA 0.379 4.729 4.350 0.000 0.000 0.311 522 T C -1.390 173.204 174.700 -0.177 0.000 1.307 522 T CA -0.561 61.379 62.100 -0.267 0.000 1.019 522 T CB 1.822 70.334 68.868 -0.593 0.000 1.264 522 T HN 0.668 nan 8.240 nan 0.000 0.497 523 D N 1.940 122.251 120.400 -0.148 0.000 2.449 523 D HA 0.221 4.862 4.640 0.000 0.000 0.236 523 D C 0.048 176.294 176.300 -0.091 0.000 1.149 523 D CA -0.036 53.907 54.000 -0.094 0.000 0.878 523 D CB 0.352 41.105 40.800 -0.078 0.000 1.198 523 D HN 0.220 nan 8.370 nan 0.000 0.446 524 L N 4.025 125.225 121.223 -0.039 0.000 2.416 524 L HA 0.206 4.546 4.340 0.000 0.000 0.272 524 L C -1.905 174.954 176.870 -0.019 0.000 1.161 524 L CA -1.710 53.124 54.840 -0.011 0.000 0.845 524 L CB 0.098 42.162 42.059 0.008 0.000 1.119 524 L HN 0.250 nan 8.230 nan 0.000 0.464 525 P HA 0.149 nan 4.420 nan 0.000 0.263 525 P C -0.744 176.553 177.300 -0.005 0.000 1.345 525 P CA 0.312 63.405 63.100 -0.012 0.000 1.119 525 P CB 0.149 31.852 31.700 0.005 0.000 1.363 526 K N 0.000 120.394 120.400 -0.010 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.284 56.287 -0.005 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