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_N DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 1.370 124.190 122.820 -0.000 0.000 2.531 3 A HA 0.522 4.842 4.320 0.000 0.000 0.236 3 A C 0.158 177.744 177.584 0.003 0.000 1.062 3 A CA 0.426 52.467 52.037 0.007 0.000 0.760 3 A CB -0.055 18.952 19.000 0.012 0.000 0.995 3 A HN 0.606 nan 8.150 nan 0.000 0.501 4 K N 1.450 121.857 120.400 0.013 0.000 2.208 4 K HA 0.401 4.721 4.320 0.000 0.000 0.247 4 K C -1.186 175.443 176.600 0.048 0.000 0.953 4 K CA -0.729 55.565 56.287 0.011 0.000 0.837 4 K CB 1.717 34.221 32.500 0.006 0.000 1.131 4 K HN 0.732 nan 8.250 nan 0.000 0.431 5 D N 1.152 121.593 120.400 0.067 0.000 2.198 5 D HA 0.346 4.986 4.640 0.000 0.000 0.245 5 D C -1.133 175.329 176.300 0.270 0.000 1.079 5 D CA -0.531 53.583 54.000 0.189 0.000 0.854 5 D CB 1.232 42.196 40.800 0.275 0.000 1.148 5 D HN 0.048 nan 8.370 nan 0.000 0.456 6 V N 4.238 124.277 119.914 0.209 0.000 2.531 6 V HA 0.443 4.563 4.120 0.000 0.000 0.301 6 V C 0.073 176.146 176.094 -0.036 0.000 1.034 6 V CA -0.793 61.552 62.300 0.076 0.000 0.865 6 V CB 1.841 33.670 31.823 0.010 0.000 0.995 6 V HN 0.405 nan 8.190 nan 0.000 0.424 7 K N 3.518 123.784 120.400 -0.223 0.000 2.328 7 K HA 0.774 5.095 4.320 0.000 0.000 0.246 7 K C -1.649 174.696 176.600 -0.424 0.000 0.955 7 K CA -0.548 55.544 56.287 -0.325 0.000 0.817 7 K CB 2.584 34.696 32.500 -0.647 0.000 1.208 7 K HN 0.455 nan 8.250 nan 0.000 0.432 8 F N -0.160 119.741 119.950 -0.082 0.000 2.577 8 F HA 0.433 4.960 4.527 0.000 0.000 0.318 8 F C 1.105 176.876 175.800 -0.048 0.000 1.065 8 F CA 0.081 58.057 58.000 -0.041 0.000 0.929 8 F CB 1.941 40.926 39.000 -0.026 0.000 1.237 8 F HN 0.819 nan 8.300 nan 0.000 0.468 9 G N 2.110 111.009 108.800 0.166 0.000 2.634 9 G HA2 -0.396 3.564 3.960 0.000 0.000 0.309 9 G HA3 -0.396 3.564 3.960 0.000 0.000 0.309 9 G C 1.156 176.078 174.900 0.036 0.000 1.265 9 G CA 0.679 45.833 45.100 0.091 0.000 0.998 9 G HN 0.672 nan 8.290 nan 0.000 0.551 10 N N 0.851 119.566 118.700 0.024 0.000 2.036 10 N HA -0.141 4.599 4.740 0.000 0.000 0.195 10 N C 1.843 177.342 175.510 -0.019 0.000 1.037 10 N CA 2.094 55.146 53.050 0.003 0.000 0.855 10 N CB -0.496 37.992 38.487 0.002 0.000 1.033 10 N HN 0.551 nan 8.380 nan 0.000 0.423 11 D N 0.627 121.011 120.400 -0.027 0.000 2.149 11 D HA -0.159 4.481 4.640 0.000 0.000 0.194 11 D C 1.741 177.961 176.300 -0.132 0.000 1.001 11 D CA 1.382 55.334 54.000 -0.079 0.000 0.849 11 D CB -0.395 40.350 40.800 -0.091 0.000 0.939 11 D HN 0.354 nan 8.370 nan 0.000 0.449 12 A N 0.430 123.179 122.820 -0.117 0.000 1.897 12 A HA 0.081 4.401 4.320 0.000 0.000 0.215 12 A C 2.391 179.945 177.584 -0.050 0.000 1.181 12 A CA 1.869 53.828 52.037 -0.131 0.000 0.620 12 A CB -0.965 17.977 19.000 -0.097 0.000 0.821 12 A HN 0.298 nan 8.150 nan 0.000 0.443 13 G N 0.010 108.795 108.800 -0.025 0.000 2.446 13 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 13 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 13 G C 1.696 176.592 174.900 -0.006 0.000 1.168 13 G CA 2.032 47.129 45.100 -0.006 0.000 0.771 13 G HN 1.046 nan 8.290 nan 0.000 0.551 14 V N -0.417 119.487 119.914 -0.017 0.000 2.343 14 V HA -0.083 4.037 4.120 0.000 0.000 0.247 14 V C 2.529 178.619 176.094 -0.007 0.000 1.051 14 V CA 2.355 64.648 62.300 -0.013 0.000 1.036 14 V CB -0.463 31.350 31.823 -0.016 0.000 0.654 14 V HN 0.118 nan 8.190 nan 0.000 0.451 15 K N 0.011 120.400 120.400 -0.018 0.000 2.032 15 K HA -0.106 4.214 4.320 0.000 0.000 0.209 15 K C 2.277 178.904 176.600 0.045 0.000 1.048 15 K CA 2.346 58.643 56.287 0.017 0.000 0.927 15 K CB -0.718 31.789 32.500 0.012 0.000 0.712 15 K HN 0.542 nan 8.250 nan 0.000 0.441 16 M N 0.257 119.881 119.600 0.041 0.000 2.117 16 M HA -0.178 4.303 4.480 0.000 0.000 0.262 16 M C 2.186 178.505 176.300 0.030 0.000 1.065 16 M CA 1.112 56.439 55.300 0.045 0.000 1.114 16 M CB -0.258 32.364 32.600 0.038 0.000 1.361 16 M HN 0.038 nan 8.290 nan 0.000 0.408 17 L N 0.338 121.573 121.223 0.021 0.000 2.093 17 L HA -0.170 4.170 4.340 0.000 0.000 0.208 17 L C 2.378 179.258 176.870 0.017 0.000 1.085 17 L CA 1.833 56.683 54.840 0.016 0.000 0.755 17 L CB -0.602 41.463 42.059 0.011 0.000 0.904 17 L HN 0.148 nan 8.230 nan 0.000 0.435 18 R N -0.250 120.261 120.500 0.019 0.000 2.090 18 R HA 0.021 4.361 4.340 0.000 0.000 0.228 18 R C 2.159 178.472 176.300 0.020 0.000 1.110 18 R CA 1.608 57.719 56.100 0.018 0.000 0.973 18 R CB -1.265 29.047 30.300 0.019 0.000 0.869 18 R HN 0.378 nan 8.270 nan 0.000 0.440 19 G N 0.252 109.068 108.800 0.027 0.000 2.402 19 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 19 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 19 G C 1.479 176.390 174.900 0.017 0.000 1.162 19 G CA 0.891 46.005 45.100 0.024 0.000 0.777 19 G HN 0.324 nan 8.290 nan 0.000 0.539 20 V N 1.080 121.005 119.914 0.018 0.000 2.332 20 V HA -0.217 3.903 4.120 0.000 0.000 0.248 20 V C 2.325 178.426 176.094 0.012 0.000 1.055 20 V CA 2.640 64.949 62.300 0.014 0.000 1.038 20 V CB -0.648 31.185 31.823 0.016 0.000 0.651 20 V HN 0.255 nan 8.190 nan 0.000 0.450 21 N N 0.715 119.422 118.700 0.012 0.000 2.061 21 N HA -0.153 4.588 4.740 0.000 0.000 0.193 21 N C 1.851 177.365 175.510 0.008 0.000 1.030 21 N CA 2.063 55.119 53.050 0.009 0.000 0.856 21 N CB -0.918 37.575 38.487 0.009 0.000 1.023 21 N HN 0.506 nan 8.380 nan 0.000 0.424 22 V N 1.531 121.449 119.914 0.008 0.000 2.295 22 V HA -0.196 3.924 4.120 0.000 0.000 0.246 22 V C 2.424 178.520 176.094 0.004 0.000 1.049 22 V CA 1.276 63.580 62.300 0.006 0.000 1.024 22 V CB -0.601 31.226 31.823 0.006 0.000 0.648 22 V HN 0.230 nan 8.190 nan 0.000 0.447 23 L N 0.682 121.908 121.223 0.004 0.000 1.994 23 L HA -0.121 4.219 4.340 0.000 0.000 0.208 23 L C 2.444 179.316 176.870 0.002 0.000 1.071 23 L CA 2.491 57.332 54.840 0.002 0.000 0.745 23 L CB -0.750 41.310 42.059 0.002 0.000 0.892 23 L HN 0.210 nan 8.230 nan 0.000 0.431 24 A N -0.772 122.051 122.820 0.005 0.000 1.933 24 A HA -0.214 4.106 4.320 0.000 0.000 0.218 24 A C 1.958 179.544 177.584 0.004 0.000 1.175 24 A CA 1.860 53.900 52.037 0.006 0.000 0.628 24 A CB -0.879 18.126 19.000 0.008 0.000 0.814 24 A HN 0.572 nan 8.150 nan 0.000 0.444 25 D N 0.022 120.424 120.400 0.004 0.000 2.144 25 D HA -0.018 4.622 4.640 0.000 0.000 0.199 25 D C 2.153 178.454 176.300 0.002 0.000 0.984 25 D CA 1.468 55.470 54.000 0.003 0.000 0.834 25 D CB -0.310 40.492 40.800 0.003 0.000 0.955 25 D HN 0.435 nan 8.370 nan 0.000 0.465 26 A N 0.211 123.031 122.820 0.000 0.000 1.930 26 A HA -0.051 4.269 4.320 0.000 0.000 0.215 26 A C 2.422 180.005 177.584 -0.002 0.000 1.176 26 A CA 0.728 52.764 52.037 -0.001 0.000 0.632 26 A CB -0.477 18.521 19.000 -0.002 0.000 0.819 26 A HN 0.132 nan 8.150 nan 0.000 0.445 27 V N 1.306 121.220 119.914 -0.001 0.000 2.548 27 V HA -0.217 3.903 4.120 0.000 0.000 0.249 27 V C 2.523 178.617 176.094 -0.000 0.000 1.055 27 V CA 2.158 64.457 62.300 -0.002 0.000 1.065 27 V CB -0.594 31.228 31.823 -0.002 0.000 0.681 27 V HN 0.838 nan 8.190 nan 0.000 0.462 28 K N 1.188 121.589 120.400 0.002 0.000 2.366 28 K HA -0.050 4.270 4.320 0.000 0.000 0.198 28 K C 1.827 178.429 176.600 0.003 0.000 1.044 28 K CA 1.526 57.815 56.287 0.004 0.000 0.973 28 K CB -0.416 32.087 32.500 0.006 0.000 0.767 28 K HN 0.463 nan 8.250 nan 0.000 0.475 29 V N 0.269 120.184 119.914 0.002 0.000 2.913 29 V HA -0.120 4.000 4.120 0.000 0.000 0.260 29 V C 1.992 178.086 176.094 0.000 0.000 1.098 29 V CA 1.696 63.997 62.300 0.001 0.000 1.121 29 V CB -1.182 30.641 31.823 0.000 0.000 0.714 29 V HN 0.510 nan 8.190 nan 0.000 0.487 30 T N -1.928 112.625 114.554 -0.001 0.000 3.144 30 T HA 0.309 4.659 4.350 0.000 0.000 0.249 30 T C 0.369 175.068 174.700 -0.002 0.000 1.089 30 T CA -0.141 61.958 62.100 -0.002 0.000 0.989 30 T CB -0.230 68.636 68.868 -0.005 0.000 0.992 30 T HN 0.391 nan 8.240 nan 0.000 0.540 31 L N 2.394 123.618 121.223 0.002 0.000 2.319 31 L HA 0.626 4.967 4.340 0.000 0.000 0.280 31 L C 0.633 177.505 176.870 0.003 0.000 1.099 31 L CA 1.323 56.165 54.840 0.003 0.000 0.828 31 L CB -0.212 41.851 42.059 0.007 0.000 1.150 31 L HN 0.625 nan 8.230 nan 0.000 0.442 32 G N 4.565 113.366 108.800 0.001 0.000 2.757 32 G HA2 -0.157 3.803 3.960 0.000 0.000 0.638 32 G HA3 -0.157 3.803 3.960 0.000 0.000 0.638 32 G C -2.046 172.849 174.900 -0.008 0.000 1.344 32 G CA -0.319 44.780 45.100 -0.001 0.000 0.855 32 G HN 0.573 nan 8.290 nan 0.000 0.537 33 P HA 0.024 nan 4.420 nan 0.000 0.222 33 P C 0.912 178.201 177.300 -0.019 0.000 1.147 33 P CA 1.159 64.246 63.100 -0.023 0.000 0.790 33 P CB 0.134 31.811 31.700 -0.039 0.000 0.780 34 K N 0.439 120.832 120.400 -0.012 0.000 2.570 34 K HA 0.247 4.567 4.320 0.000 0.000 0.210 34 K C 0.975 177.574 176.600 -0.002 0.000 1.048 34 K CA -0.208 56.075 56.287 -0.006 0.000 1.167 34 K CB 0.099 32.599 32.500 -0.000 0.000 0.892 34 K HN 0.046 nan 8.250 nan 0.000 0.480 35 G N 1.604 110.401 108.800 -0.004 0.000 2.414 35 G HA2 0.002 3.962 3.960 0.000 0.000 0.236 35 G HA3 0.002 3.962 3.960 0.000 0.000 0.236 35 G C 0.198 175.096 174.900 -0.003 0.000 1.293 35 G CA -0.305 44.794 45.100 -0.003 0.000 0.869 35 G HN 0.105 nan 8.290 nan 0.000 0.556 36 R N 1.192 121.691 120.500 -0.002 0.000 2.549 36 R HA 0.179 4.519 4.340 0.000 0.000 0.267 36 R C 0.184 176.482 176.300 -0.004 0.000 1.045 36 R CA -0.675 55.424 56.100 -0.003 0.000 1.115 36 R CB 0.541 30.840 30.300 -0.001 0.000 1.121 36 R HN 0.658 nan 8.270 nan 0.000 0.543 37 N N -0.686 118.012 118.700 -0.004 0.000 2.530 37 N HA 0.221 4.961 4.740 0.000 0.000 0.277 37 N C -0.769 174.739 175.510 -0.005 0.000 1.168 37 N CA -0.338 52.709 53.050 -0.005 0.000 0.979 37 N CB 1.086 39.570 38.487 -0.005 0.000 1.141 37 N HN 0.109 nan 8.380 nan 0.000 0.459 38 V N 1.933 121.844 119.914 -0.005 0.000 2.513 38 V HA 0.394 4.514 4.120 0.000 0.000 0.299 38 V C -0.160 175.931 176.094 -0.006 0.000 1.035 38 V CA -0.790 61.507 62.300 -0.006 0.000 0.889 38 V CB 1.802 33.622 31.823 -0.006 0.000 0.988 38 V HN 0.308 nan 8.190 nan 0.000 0.440 39 V N 5.858 125.769 119.914 -0.006 0.000 2.435 39 V HA 0.516 4.636 4.120 0.000 0.000 0.290 39 V C -0.356 175.734 176.094 -0.008 0.000 1.030 39 V CA -0.468 61.828 62.300 -0.007 0.000 0.881 39 V CB 1.592 33.411 31.823 -0.007 0.000 0.983 39 V HN 0.633 nan 8.190 nan 0.000 0.445 40 L N 3.612 124.830 121.223 -0.008 0.000 2.343 40 L HA 0.522 4.863 4.340 0.000 0.000 0.278 40 L C -0.319 176.545 176.870 -0.010 0.000 0.996 40 L CA -0.621 54.213 54.840 -0.009 0.000 0.831 40 L CB 1.743 43.798 42.059 -0.008 0.000 1.232 40 L HN 0.505 nan 8.230 nan 0.000 0.413 41 D N 3.334 123.725 120.400 -0.016 0.000 2.399 41 D HA 0.207 4.847 4.640 0.000 0.000 0.241 41 D C -0.481 175.806 176.300 -0.021 0.000 1.133 41 D CA 0.403 54.390 54.000 -0.022 0.000 0.890 41 D CB 1.005 41.786 40.800 -0.032 0.000 1.201 41 D HN 0.365 nan 8.370 nan 0.000 0.432 42 K N 0.246 120.632 120.400 -0.024 0.000 2.375 42 K HA 0.202 4.522 4.320 0.000 0.000 0.249 42 K C 0.860 177.423 176.600 -0.062 0.000 0.942 42 K CA -0.595 55.684 56.287 -0.014 0.000 0.806 42 K CB 1.738 34.250 32.500 0.021 0.000 1.227 42 K HN 0.362 nan 8.250 nan 0.000 0.430 43 S N 1.110 116.760 115.700 -0.083 0.000 2.481 43 S HA 0.027 4.497 4.470 0.000 0.000 0.231 43 S C 0.222 174.481 174.600 -0.569 0.000 0.996 43 S CA 0.543 58.562 58.200 -0.300 0.000 0.942 43 S CB -0.164 62.865 63.200 -0.284 0.000 0.768 43 S HN 0.395 nan 8.310 nan 0.000 0.520 44 F N 0.744 120.691 119.950 -0.005 0.000 2.569 44 F HA 0.657 5.185 4.527 0.000 0.000 0.312 44 F C 0.962 176.759 175.800 -0.004 0.000 1.109 44 F CA -0.024 57.973 58.000 -0.004 0.000 0.919 44 F CB 1.706 40.704 39.000 -0.004 0.000 1.211 44 F HN 0.341 nan 8.300 nan 0.000 0.446 45 G N 1.267 110.161 108.800 0.157 0.000 2.593 45 G HA2 0.153 4.113 3.960 0.000 0.000 0.237 45 G HA3 0.153 4.113 3.960 0.000 0.000 0.237 45 G C -0.528 174.399 174.900 0.045 0.000 1.312 45 G CA -0.540 44.615 45.100 0.091 0.000 0.896 45 G HN 1.259 nan 8.290 nan 0.000 0.574 46 A N 1.509 124.349 122.820 0.035 0.000 2.388 46 A HA 0.705 5.025 4.320 0.000 0.000 0.257 46 A C -1.083 176.510 177.584 0.014 0.000 1.095 46 A CA -0.017 52.031 52.037 0.018 0.000 0.791 46 A CB -0.061 18.948 19.000 0.015 0.000 1.029 46 A HN 0.801 nan 8.150 nan 0.000 0.489 47 P HA 0.212 nan 4.420 nan 0.000 0.272 47 P C -0.213 177.089 177.300 0.003 0.000 1.240 47 P CA -0.057 63.043 63.100 0.001 0.000 0.791 47 P CB 0.251 31.948 31.700 -0.006 0.000 0.978 48 T N 1.736 116.291 114.554 0.002 0.000 2.817 48 T HA 0.429 4.779 4.350 0.000 0.000 0.293 48 T C 0.385 175.084 174.700 -0.002 0.000 0.964 48 T CA -0.074 62.027 62.100 0.001 0.000 1.085 48 T CB -0.163 68.705 68.868 0.001 0.000 0.921 48 T HN 0.179 nan 8.240 nan 0.000 0.502 49 I N 2.831 123.400 120.570 -0.003 0.000 2.378 49 I HA 0.492 4.662 4.170 0.000 0.000 0.291 49 I C 0.406 176.520 176.117 -0.005 0.000 0.992 49 I CA -0.483 60.814 61.300 -0.004 0.000 1.154 49 I CB 1.844 39.842 38.000 -0.003 0.000 1.315 49 I HN 0.510 nan 8.210 nan 0.000 0.448 50 T N 4.391 118.941 114.554 -0.006 0.000 2.900 50 T HA 0.403 4.753 4.350 0.000 0.000 0.303 50 T C -0.148 174.547 174.700 -0.008 0.000 1.142 50 T CA -0.625 61.471 62.100 -0.008 0.000 1.007 50 T CB 1.636 70.498 68.868 -0.009 0.000 1.156 50 T HN 0.658 nan 8.240 nan 0.000 0.490 51 K N 1.619 122.014 120.400 -0.009 0.000 2.478 51 K HA 0.217 4.537 4.320 0.000 0.000 0.205 51 K C -0.648 175.945 176.600 -0.011 0.000 1.033 51 K CA -0.243 56.038 56.287 -0.009 0.000 1.091 51 K CB 0.469 32.964 32.500 -0.009 0.000 0.844 51 K HN 0.501 nan 8.250 nan 0.000 0.507 52 D N -0.172 120.220 120.400 -0.013 0.000 2.373 52 D HA 0.142 4.782 4.640 0.000 0.000 0.227 52 D C 1.263 177.554 176.300 -0.015 0.000 1.091 52 D CA -0.382 53.608 54.000 -0.015 0.000 0.840 52 D CB 1.320 42.109 40.800 -0.019 0.000 1.060 52 D HN 0.118 nan 8.370 nan 0.000 0.502 53 G N 2.504 111.296 108.800 -0.013 0.000 2.505 53 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 53 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 53 G C 1.482 176.372 174.900 -0.015 0.000 1.145 53 G CA 1.044 46.137 45.100 -0.012 0.000 0.761 53 G HN 0.486 nan 8.290 nan 0.000 0.571 54 V N 0.834 120.736 119.914 -0.020 0.000 2.287 54 V HA -0.210 3.910 4.120 0.000 0.000 0.248 54 V C 3.118 179.199 176.094 -0.021 0.000 1.053 54 V CA 2.302 64.588 62.300 -0.024 0.000 1.027 54 V CB -0.702 31.103 31.823 -0.030 0.000 0.646 54 V HN 0.399 nan 8.190 nan 0.000 0.447 55 S N -0.157 115.531 115.700 -0.020 0.000 2.365 55 S HA -0.205 4.266 4.470 0.000 0.000 0.225 55 S C 1.982 176.573 174.600 -0.014 0.000 1.039 55 S CA 1.748 59.938 58.200 -0.017 0.000 1.033 55 S CB -0.317 62.874 63.200 -0.015 0.000 0.887 55 S HN 0.403 nan 8.310 nan 0.000 0.447 56 V N 1.785 121.691 119.914 -0.013 0.000 2.307 56 V HA -0.175 3.945 4.120 0.000 0.000 0.245 56 V C 2.624 178.710 176.094 -0.012 0.000 1.045 56 V CA 1.666 63.959 62.300 -0.011 0.000 1.024 56 V CB -1.244 30.574 31.823 -0.009 0.000 0.651 56 V HN 0.546 nan 8.190 nan 0.000 0.449 57 A N -0.059 122.752 122.820 -0.014 0.000 1.933 57 A HA -0.218 4.102 4.320 0.000 0.000 0.218 57 A C 2.357 179.931 177.584 -0.017 0.000 1.175 57 A CA 1.628 53.656 52.037 -0.015 0.000 0.628 57 A CB -0.528 18.462 19.000 -0.017 0.000 0.814 57 A HN 0.488 nan 8.150 nan 0.000 0.444 58 R N -0.411 120.078 120.500 -0.019 0.000 2.159 58 R HA -0.111 4.229 4.340 0.000 0.000 0.237 58 R C 1.394 177.683 176.300 -0.018 0.000 1.131 58 R CA 1.291 57.379 56.100 -0.021 0.000 0.982 58 R CB -0.162 30.125 30.300 -0.021 0.000 0.868 58 R HN 0.517 nan 8.270 nan 0.000 0.453 59 E N 0.221 120.412 120.200 -0.015 0.000 2.385 59 E HA 0.028 4.378 4.350 0.000 0.000 0.194 59 E C 0.508 177.100 176.600 -0.013 0.000 1.013 59 E CA 0.213 56.605 56.400 -0.013 0.000 0.866 59 E CB 0.249 29.942 29.700 -0.012 0.000 0.832 59 E HN 0.146 nan 8.360 nan 0.000 0.500 60 I N 2.300 122.862 120.570 -0.013 0.000 2.505 60 I HA 0.109 4.279 4.170 0.000 0.000 0.287 60 I C 0.398 176.508 176.117 -0.012 0.000 1.104 60 I CA 0.319 61.613 61.300 -0.011 0.000 1.387 60 I CB -0.080 37.914 38.000 -0.009 0.000 1.404 60 I HN -0.019 nan 8.210 nan 0.000 0.528 61 E N 7.131 127.323 120.200 -0.012 0.000 2.335 61 E HA 0.568 4.918 4.350 0.000 0.000 0.280 61 E C -1.849 174.745 176.600 -0.011 0.000 0.918 61 E CA -0.612 55.780 56.400 -0.014 0.000 0.765 61 E CB 2.049 31.739 29.700 -0.017 0.000 1.218 61 E HN 0.449 nan 8.360 nan 0.000 0.425 62 L N 3.149 124.366 121.223 -0.010 0.000 2.322 62 L HA 0.431 4.771 4.340 0.000 0.000 0.269 62 L C 1.345 178.212 176.870 -0.006 0.000 1.012 62 L CA -0.631 54.207 54.840 -0.004 0.000 0.815 62 L CB 1.685 43.747 42.059 0.005 0.000 1.295 62 L HN 0.747 nan 8.230 nan 0.000 0.438 63 E N 0.457 120.657 120.200 -0.001 0.000 2.033 63 E HA -0.144 4.206 4.350 0.000 0.000 0.189 63 E C 0.427 177.030 176.600 0.004 0.000 0.979 63 E CA 0.376 56.775 56.400 -0.001 0.000 0.802 63 E CB 0.264 29.965 29.700 0.002 0.000 0.763 63 E HN 0.679 nan 8.360 nan 0.000 0.449 64 D N 0.812 121.226 120.400 0.023 0.000 2.450 64 D HA -0.075 4.565 4.640 0.000 0.000 0.247 64 D C 0.617 176.938 176.300 0.034 0.000 1.162 64 D CA 0.201 54.233 54.000 0.052 0.000 0.879 64 D CB 0.966 41.815 40.800 0.081 0.000 1.163 64 D HN 0.065 nan 8.370 nan 0.000 0.472 65 K N 3.499 123.894 120.400 -0.008 0.000 2.217 65 K HA -0.102 4.218 4.320 0.000 0.000 0.202 65 K C 1.766 178.249 176.600 -0.194 0.000 1.051 65 K CA 0.796 56.987 56.287 -0.161 0.000 0.952 65 K CB -0.031 32.281 32.500 -0.314 0.000 0.736 65 K HN 0.479 nan 8.250 nan 0.000 0.453 66 F N 1.770 121.709 119.950 -0.018 0.000 2.219 66 F HA 0.004 4.531 4.527 0.000 0.000 0.294 66 F C 2.289 178.079 175.800 -0.017 0.000 1.086 66 F CA 0.776 58.763 58.000 -0.021 0.000 1.330 66 F CB -0.240 38.746 39.000 -0.023 0.000 1.047 66 F HN 0.019 nan 8.300 nan 0.000 0.495 67 E N 0.153 120.455 120.200 0.170 0.000 2.118 67 E HA -0.272 4.078 4.350 0.000 0.000 0.195 67 E C 1.732 178.360 176.600 0.047 0.000 0.992 67 E CA 1.452 57.904 56.400 0.087 0.000 0.804 67 E CB -0.366 29.372 29.700 0.064 0.000 0.741 67 E HN 0.308 nan 8.360 nan 0.000 0.458 68 N N 0.604 119.318 118.700 0.024 0.000 2.120 68 N HA -0.144 4.596 4.740 0.000 0.000 0.188 68 N C 1.734 177.238 175.510 -0.010 0.000 1.024 68 N CA 1.240 54.287 53.050 -0.005 0.000 0.852 68 N CB 0.013 38.483 38.487 -0.028 0.000 1.003 68 N HN 0.075 nan 8.380 nan 0.000 0.424 69 M N -0.762 118.829 119.600 -0.015 0.000 2.080 69 M HA -0.047 4.434 4.480 0.000 0.000 0.260 69 M C 2.193 178.499 176.300 0.010 0.000 1.068 69 M CA 1.775 57.067 55.300 -0.014 0.000 1.109 69 M CB -0.617 31.971 32.600 -0.019 0.000 1.342 69 M HN 0.314 nan 8.290 nan 0.000 0.405 70 G N -0.224 108.595 108.800 0.032 0.000 2.422 70 G HA2 -0.111 3.850 3.960 0.000 0.000 0.218 70 G HA3 -0.111 3.850 3.960 0.000 0.000 0.218 70 G C 1.628 176.537 174.900 0.016 0.000 1.146 70 G CA 0.949 46.066 45.100 0.028 0.000 0.769 70 G HN 0.544 nan 8.290 nan 0.000 0.547 71 A N 0.171 122.998 122.820 0.012 0.000 1.902 71 A HA -0.070 4.250 4.320 0.000 0.000 0.217 71 A C 2.401 179.984 177.584 -0.002 0.000 1.181 71 A CA 1.901 53.941 52.037 0.005 0.000 0.623 71 A CB -0.314 18.687 19.000 0.002 0.000 0.818 71 A HN 0.306 nan 8.150 nan 0.000 0.443 72 Q N -0.768 119.028 119.800 -0.006 0.000 2.230 72 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 72 Q C 2.072 178.066 176.000 -0.010 0.000 0.963 72 Q CA 1.264 57.059 55.803 -0.013 0.000 0.866 72 Q CB -0.481 28.245 28.738 -0.020 0.000 0.931 72 Q HN 0.781 nan 8.270 nan 0.000 0.452 73 M N -0.608 118.991 119.600 -0.002 0.000 2.099 73 M HA -0.114 4.367 4.480 0.000 0.000 0.262 73 M C 2.241 178.544 176.300 0.005 0.000 1.067 73 M CA 1.104 56.405 55.300 0.003 0.000 1.124 73 M CB -0.306 32.300 32.600 0.010 0.000 1.353 73 M HN 0.066 nan 8.290 nan 0.000 0.410 74 V N 0.199 120.118 119.914 0.008 0.000 2.548 74 V HA -0.207 3.913 4.120 0.000 0.000 0.249 74 V C 1.913 178.007 176.094 0.001 0.000 1.055 74 V CA 1.791 64.097 62.300 0.010 0.000 1.065 74 V CB -0.413 31.419 31.823 0.014 0.000 0.681 74 V HN 0.403 nan 8.190 nan 0.000 0.462 75 K N -0.163 120.233 120.400 -0.007 0.000 2.293 75 K HA -0.201 4.119 4.320 0.000 0.000 0.204 75 K C 2.000 178.581 176.600 -0.031 0.000 1.045 75 K CA 1.664 57.940 56.287 -0.019 0.000 0.933 75 K CB -0.073 32.414 32.500 -0.021 0.000 0.736 75 K HN 0.467 nan 8.250 nan 0.000 0.463 76 E N -0.025 120.160 120.200 -0.026 0.000 2.358 76 E HA -0.085 4.265 4.350 0.000 0.000 0.195 76 E C 1.822 178.381 176.600 -0.070 0.000 1.010 76 E CA 0.433 56.805 56.400 -0.045 0.000 0.856 76 E CB 0.170 29.856 29.700 -0.024 0.000 0.795 76 E HN 0.084 nan 8.360 nan 0.000 0.504 77 V N 1.581 121.477 119.914 -0.030 0.000 2.216 77 V HA -0.301 3.819 4.120 0.000 0.000 0.243 77 V C 2.477 178.531 176.094 -0.067 0.000 1.044 77 V CA 1.973 64.264 62.300 -0.015 0.000 0.995 77 V CB -1.033 30.813 31.823 0.037 0.000 0.633 77 V HN 0.264 nan 8.190 nan 0.000 0.446 78 A N 0.929 123.725 122.820 -0.041 0.000 1.882 78 A HA -0.352 3.968 4.320 0.000 0.000 0.220 78 A C 2.518 180.043 177.584 -0.099 0.000 1.253 78 A CA 3.678 55.685 52.037 -0.051 0.000 0.664 78 A CB -1.258 17.721 19.000 -0.036 0.000 0.838 78 A HN 0.759 nan 8.150 nan 0.000 0.460 79 S N -0.592 115.043 115.700 -0.109 0.000 2.406 79 S HA -0.117 4.354 4.470 0.000 0.000 0.228 79 S C 1.818 176.297 174.600 -0.200 0.000 1.020 79 S CA 1.390 59.519 58.200 -0.119 0.000 0.965 79 S CB -0.289 62.857 63.200 -0.090 0.000 0.798 79 S HN 0.598 nan 8.310 nan 0.000 0.488 80 K N 1.875 122.075 120.400 -0.334 0.000 2.026 80 K HA 0.094 4.414 4.320 0.000 0.000 0.208 80 K C 2.540 178.724 176.600 -0.694 0.000 1.048 80 K CA 1.238 57.145 56.287 -0.634 0.000 0.929 80 K CB -0.628 31.233 32.500 -1.065 0.000 0.713 80 K HN 0.460 nan 8.250 nan 0.000 0.439 81 A N 1.657 124.155 122.820 -0.536 0.000 1.908 81 A HA -0.273 4.048 4.320 0.000 0.000 0.218 81 A C 1.989 179.531 177.584 -0.070 0.000 1.181 81 A CA 2.076 54.023 52.037 -0.150 0.000 0.627 81 A CB -0.771 18.243 19.000 0.024 0.000 0.818 81 A HN 0.304 nan 8.150 nan 0.000 0.445 82 N N 0.397 119.041 118.700 -0.092 0.000 2.025 82 N HA -0.171 4.569 4.740 0.000 0.000 0.194 82 N C 1.209 176.702 175.510 -0.029 0.000 1.044 82 N CA 1.973 54.994 53.050 -0.048 0.000 0.851 82 N CB -0.469 37.983 38.487 -0.058 0.000 1.036 82 N HN 0.402 nan 8.380 nan 0.000 0.422 83 D N -0.173 120.189 120.400 -0.064 0.000 2.149 83 D HA -0.149 4.491 4.640 0.000 0.000 0.194 83 D C 1.649 177.949 176.300 -0.001 0.000 1.001 83 D CA 1.587 55.563 54.000 -0.039 0.000 0.849 83 D CB -0.538 40.213 40.800 -0.081 0.000 0.939 83 D HN 0.466 nan 8.370 nan 0.000 0.449 84 A N -0.209 122.612 122.820 0.003 0.000 1.930 84 A HA 0.307 4.627 4.320 0.000 0.000 0.215 84 A C 2.008 179.643 177.584 0.086 0.000 1.176 84 A CA 1.825 53.910 52.037 0.079 0.000 0.632 84 A CB 0.065 19.196 19.000 0.219 0.000 0.819 84 A HN 0.248 nan 8.150 nan 0.000 0.445 85 A N -3.235 119.643 122.820 0.097 0.000 2.377 85 A HA 0.467 4.787 4.320 0.000 0.000 0.209 85 A C 1.646 179.362 177.584 0.220 0.000 1.359 85 A CA 1.029 53.139 52.037 0.121 0.000 1.026 85 A CB -0.261 18.805 19.000 0.110 0.000 1.224 85 A HN 1.855 nan 8.150 nan 0.000 0.528 86 G N -0.439 108.462 108.800 0.168 0.000 2.153 86 G HA2 -0.171 3.789 3.960 0.000 0.000 0.252 86 G HA3 -0.171 3.789 3.960 0.000 0.000 0.252 86 G C -0.174 174.726 174.900 0.001 0.000 0.994 86 G CA 0.835 45.998 45.100 0.105 0.000 0.698 86 G HN 0.850 nan 8.290 nan 0.000 0.521 87 D N -2.853 117.573 120.400 0.043 0.000 2.725 87 D HA 0.555 5.195 4.640 0.000 0.000 0.292 87 D C 0.896 177.214 176.300 0.030 0.000 1.288 87 D CA 1.212 55.223 54.000 0.018 0.000 0.784 87 D CB 0.362 41.188 40.800 0.044 0.000 1.308 87 D HN 1.364 nan 8.370 nan 0.000 0.429 88 G N -0.063 108.750 108.800 0.022 0.000 2.143 88 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 88 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 88 G C 0.971 175.886 174.900 0.025 0.000 0.981 88 G CA 1.772 46.890 45.100 0.030 0.000 0.665 88 G HN 0.924 nan 8.290 nan 0.000 0.528 89 T N -3.210 111.349 114.554 0.008 0.000 2.904 89 T HA -0.027 4.323 4.350 0.000 0.000 0.267 89 T C 2.225 176.928 174.700 0.005 0.000 1.059 89 T CA 2.434 64.534 62.100 0.000 0.000 1.137 89 T CB -0.387 68.470 68.868 -0.018 0.000 0.879 89 T HN 0.290 nan 8.240 nan 0.000 0.467 90 T N 1.985 116.542 114.554 0.004 0.000 2.770 90 T HA -0.048 4.302 4.350 0.000 0.000 0.263 90 T C 2.247 176.955 174.700 0.013 0.000 1.039 90 T CA 1.697 63.800 62.100 0.006 0.000 1.142 90 T CB -0.941 67.929 68.868 0.003 0.000 0.868 90 T HN 0.478 nan 8.240 nan 0.000 0.435 91 T N 2.405 116.970 114.554 0.018 0.000 2.665 91 T HA -0.155 4.195 4.350 0.000 0.000 0.268 91 T C 2.388 177.106 174.700 0.031 0.000 1.035 91 T CA 1.402 63.516 62.100 0.024 0.000 1.151 91 T CB -0.668 68.217 68.868 0.028 0.000 0.862 91 T HN 0.445 nan 8.240 nan 0.000 0.438 92 A N 1.056 123.898 122.820 0.037 0.000 1.940 92 A HA -0.147 4.174 4.320 0.000 0.000 0.219 92 A C 2.561 180.169 177.584 0.040 0.000 1.176 92 A CA 2.150 54.218 52.037 0.052 0.000 0.631 92 A CB -1.171 17.870 19.000 0.068 0.000 0.814 92 A HN 0.496 nan 8.150 nan 0.000 0.446 93 T N -0.685 113.884 114.554 0.026 0.000 2.857 93 T HA -0.074 4.276 4.350 0.000 0.000 0.266 93 T C 1.980 176.692 174.700 0.020 0.000 1.048 93 T CA 1.577 63.688 62.100 0.020 0.000 1.139 93 T CB -0.414 68.460 68.868 0.011 0.000 0.874 93 T HN 0.582 nan 8.240 nan 0.000 0.455 94 V N 0.738 120.663 119.914 0.019 0.000 2.453 94 V HA 0.017 4.137 4.120 0.000 0.000 0.247 94 V C 2.167 178.273 176.094 0.020 0.000 1.048 94 V CA 1.251 63.561 62.300 0.017 0.000 1.049 94 V CB -0.898 30.934 31.823 0.014 0.000 0.672 94 V HN 0.451 nan 8.190 nan 0.000 0.457 95 L N 0.851 122.089 121.223 0.025 0.000 2.012 95 L HA -0.116 4.224 4.340 0.000 0.000 0.210 95 L C 3.074 179.960 176.870 0.027 0.000 1.073 95 L CA 2.006 56.862 54.840 0.026 0.000 0.748 95 L CB -1.005 41.073 42.059 0.032 0.000 0.891 95 L HN 0.470 nan 8.230 nan 0.000 0.431 96 A N -0.525 122.313 122.820 0.031 0.000 1.902 96 A HA -0.289 4.031 4.320 0.000 0.000 0.217 96 A C 2.283 179.880 177.584 0.023 0.000 1.181 96 A CA 1.914 53.969 52.037 0.030 0.000 0.623 96 A CB -0.648 18.372 19.000 0.034 0.000 0.818 96 A HN 0.535 nan 8.150 nan 0.000 0.443 97 Q N -0.485 119.327 119.800 0.020 0.000 2.084 97 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 97 Q C 2.090 178.099 176.000 0.015 0.000 0.978 97 Q CA 1.691 57.504 55.803 0.016 0.000 0.844 97 Q CB -0.331 28.415 28.738 0.013 0.000 0.898 97 Q HN 0.575 nan 8.270 nan 0.000 0.426 98 A N 0.583 123.412 122.820 0.015 0.000 1.929 98 A HA -0.060 4.260 4.320 0.000 0.000 0.216 98 A C 1.965 179.557 177.584 0.013 0.000 1.176 98 A CA 0.887 52.932 52.037 0.013 0.000 0.628 98 A CB -0.431 18.577 19.000 0.013 0.000 0.816 98 A HN 0.465 nan 8.150 nan 0.000 0.444 99 I N -0.464 120.115 120.570 0.015 0.000 2.252 99 I HA -0.227 3.943 4.170 0.000 0.000 0.245 99 I C 2.232 178.358 176.117 0.014 0.000 1.102 99 I CA 1.196 62.504 61.300 0.014 0.000 1.385 99 I CB -0.260 37.749 38.000 0.016 0.000 1.064 99 I HN 0.278 nan 8.210 nan 0.000 0.414 100 I N 0.064 120.644 120.570 0.016 0.000 2.252 100 I HA -0.244 3.926 4.170 0.000 0.000 0.245 100 I C 2.555 178.679 176.117 0.013 0.000 1.102 100 I CA 1.384 62.693 61.300 0.015 0.000 1.385 100 I CB -0.431 37.579 38.000 0.017 0.000 1.064 100 I HN 0.187 nan 8.210 nan 0.000 0.414 101 T N 0.177 114.738 114.554 0.012 0.000 2.674 101 T HA -0.148 4.202 4.350 0.000 0.000 0.265 101 T C 1.808 176.513 174.700 0.009 0.000 1.039 101 T CA 1.298 63.404 62.100 0.010 0.000 1.150 101 T CB -0.104 68.770 68.868 0.009 0.000 0.864 101 T HN 0.277 nan 8.240 nan 0.000 0.427 102 E N 0.402 120.607 120.200 0.009 0.000 2.216 102 E HA 0.060 4.410 4.350 0.000 0.000 0.192 102 E C 2.490 179.095 176.600 0.008 0.000 0.988 102 E CA 0.652 57.056 56.400 0.008 0.000 0.834 102 E CB -0.556 29.149 29.700 0.007 0.000 0.772 102 E HN 0.545 nan 8.360 nan 0.000 0.479 103 G N 1.363 110.169 108.800 0.009 0.000 2.408 103 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 103 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 103 G C 1.692 176.598 174.900 0.009 0.000 1.150 103 G CA 0.278 45.383 45.100 0.009 0.000 0.776 103 G HN 0.156 nan 8.290 nan 0.000 0.542 104 L N -0.337 120.892 121.223 0.010 0.000 2.217 104 L HA 0.061 4.401 4.340 0.000 0.000 0.211 104 L C 2.844 179.718 176.870 0.008 0.000 1.107 104 L CA 0.723 55.569 54.840 0.009 0.000 0.783 104 L CB -0.234 41.831 42.059 0.010 0.000 0.919 104 L HN 0.158 nan 8.230 nan 0.000 0.442 105 K N 0.289 120.693 120.400 0.007 0.000 2.057 105 K HA -0.137 4.184 4.320 0.000 0.000 0.207 105 K C 2.247 178.850 176.600 0.005 0.000 1.049 105 K CA 1.302 57.592 56.287 0.005 0.000 0.931 105 K CB -0.111 32.392 32.500 0.005 0.000 0.714 105 K HN 0.274 nan 8.250 nan 0.000 0.440 106 A N 0.785 123.608 122.820 0.006 0.000 1.902 106 A HA -0.125 4.195 4.320 0.000 0.000 0.217 106 A C 2.268 179.855 177.584 0.006 0.000 1.181 106 A CA 1.397 53.437 52.037 0.006 0.000 0.623 106 A CB -0.640 18.363 19.000 0.006 0.000 0.818 106 A HN 0.090 nan 8.150 nan 0.000 0.443 107 V N -0.054 119.864 119.914 0.007 0.000 2.287 107 V HA -0.301 3.819 4.120 0.000 0.000 0.248 107 V C 3.017 179.115 176.094 0.007 0.000 1.053 107 V CA 2.094 64.399 62.300 0.009 0.000 1.027 107 V CB -1.229 30.600 31.823 0.011 0.000 0.646 107 V HN 0.619 nan 8.190 nan 0.000 0.447 108 A N -0.332 122.492 122.820 0.006 0.000 2.015 108 A HA 0.050 4.371 4.320 0.000 0.000 0.219 108 A C 2.234 179.820 177.584 0.003 0.000 1.163 108 A CA 1.582 53.622 52.037 0.004 0.000 0.646 108 A CB -0.507 18.495 19.000 0.003 0.000 0.806 108 A HN 0.594 nan 8.150 nan 0.000 0.448 109 A N -1.853 120.969 122.820 0.004 0.000 2.208 109 A HA 0.406 4.726 4.320 0.000 0.000 0.209 109 A C 1.731 179.317 177.584 0.003 0.000 1.161 109 A CA 1.235 53.274 52.037 0.003 0.000 0.782 109 A CB -0.741 18.261 19.000 0.003 0.000 0.816 109 A HN 1.803 nan 8.150 nan 0.000 0.477 110 G N -1.787 107.015 108.800 0.004 0.000 2.159 110 G HA2 -0.212 3.748 3.960 0.000 0.000 0.227 110 G HA3 -0.212 3.748 3.960 0.000 0.000 0.227 110 G C 0.148 175.050 174.900 0.004 0.000 0.986 110 G CA 0.156 45.258 45.100 0.004 0.000 0.651 110 G HN 0.365 nan 8.290 nan 0.000 0.523 111 M N 0.775 120.378 119.600 0.005 0.000 2.242 111 M HA 0.228 4.708 4.480 0.000 0.000 0.344 111 M C 0.764 177.068 176.300 0.007 0.000 1.140 111 M CA -0.512 54.791 55.300 0.005 0.000 1.160 111 M CB 0.437 33.040 32.600 0.005 0.000 1.491 111 M HN 0.172 nan 8.290 nan 0.000 0.459 112 N N 3.065 121.769 118.700 0.006 0.000 2.438 112 N HA 0.059 4.800 4.740 0.000 0.000 0.267 112 N C -2.093 173.423 175.510 0.009 0.000 1.222 112 N CA -1.159 51.895 53.050 0.008 0.000 0.930 112 N CB 1.016 39.507 38.487 0.006 0.000 1.083 112 N HN 0.296 nan 8.380 nan 0.000 0.476 113 P HA -0.099 nan 4.420 nan 0.000 0.217 113 P C 1.613 178.919 177.300 0.011 0.000 1.150 113 P CA 1.307 64.414 63.100 0.012 0.000 0.832 113 P CB 0.223 31.932 31.700 0.016 0.000 0.787 114 M N -1.008 118.598 119.600 0.011 0.000 2.175 114 M HA -0.097 4.383 4.480 0.000 0.000 0.264 114 M C 1.388 177.692 176.300 0.007 0.000 1.063 114 M CA 1.542 56.847 55.300 0.009 0.000 1.119 114 M CB -1.513 31.092 32.600 0.009 0.000 1.377 114 M HN -0.011 nan 8.290 nan 0.000 0.415 115 D N 0.700 121.104 120.400 0.006 0.000 2.149 115 D HA -0.026 4.615 4.640 0.000 0.000 0.201 115 D C 2.324 178.627 176.300 0.005 0.000 0.972 115 D CA 0.887 54.890 54.000 0.005 0.000 0.835 115 D CB -0.108 40.695 40.800 0.004 0.000 0.966 115 D HN 0.313 nan 8.370 nan 0.000 0.476 116 L N 0.896 122.122 121.223 0.006 0.000 2.012 116 L HA -0.214 4.126 4.340 0.000 0.000 0.210 116 L C 2.553 179.426 176.870 0.006 0.000 1.073 116 L CA 1.365 56.209 54.840 0.006 0.000 0.748 116 L CB -0.378 41.685 42.059 0.007 0.000 0.891 116 L HN 0.008 nan 8.230 nan 0.000 0.431 117 K N 0.411 120.815 120.400 0.006 0.000 2.097 117 K HA -0.232 4.088 4.320 0.000 0.000 0.205 117 K C 2.308 178.910 176.600 0.003 0.000 1.050 117 K CA 1.345 57.635 56.287 0.005 0.000 0.938 117 K CB -0.020 32.484 32.500 0.007 0.000 0.718 117 K HN 0.088 nan 8.250 nan 0.000 0.442 118 R N -0.017 120.484 120.500 0.002 0.000 2.092 118 R HA -0.058 4.282 4.340 0.000 0.000 0.231 118 R C 2.278 178.577 176.300 -0.000 0.000 1.119 118 R CA 1.648 57.749 56.100 0.001 0.000 0.970 118 R CB -0.596 29.705 30.300 0.001 0.000 0.864 118 R HN 0.373 nan 8.270 nan 0.000 0.440 119 G N 0.982 109.783 108.800 0.001 0.000 2.446 119 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 119 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 119 G C 1.436 176.336 174.900 0.000 0.000 1.168 119 G CA 1.069 46.169 45.100 0.001 0.000 0.771 119 G HN 0.292 nan 8.290 nan 0.000 0.551 120 I N 0.920 121.490 120.570 0.001 0.000 2.163 120 I HA -0.154 4.016 4.170 0.000 0.000 0.243 120 I C 2.266 178.381 176.117 -0.004 0.000 1.085 120 I CA 1.343 62.644 61.300 0.000 0.000 1.347 120 I CB -0.151 37.851 38.000 0.003 0.000 1.044 120 I HN 0.044 nan 8.210 nan 0.000 0.408 121 D N 0.493 120.890 120.400 -0.005 0.000 2.178 121 D HA -0.184 4.456 4.640 0.000 0.000 0.202 121 D C 2.075 178.368 176.300 -0.011 0.000 0.974 121 D CA 1.015 55.008 54.000 -0.011 0.000 0.841 121 D CB -0.144 40.650 40.800 -0.011 0.000 0.953 121 D HN 0.301 nan 8.370 nan 0.000 0.478 122 K N 0.604 120.999 120.400 -0.007 0.000 2.103 122 K HA -0.013 4.307 4.320 0.000 0.000 0.204 122 K C 1.952 178.549 176.600 -0.006 0.000 1.052 122 K CA 0.982 57.265 56.287 -0.007 0.000 0.945 122 K CB 0.077 32.575 32.500 -0.004 0.000 0.722 122 K HN -0.010 nan 8.250 nan 0.000 0.443 123 A N 0.776 123.593 122.820 -0.005 0.000 1.898 123 A HA -0.084 4.236 4.320 0.000 0.000 0.216 123 A C 2.202 179.782 177.584 -0.006 0.000 1.181 123 A CA 1.439 53.474 52.037 -0.003 0.000 0.620 123 A CB -0.589 18.410 19.000 -0.001 0.000 0.819 123 A HN 0.162 nan 8.150 nan 0.000 0.442 124 V N -0.297 119.611 119.914 -0.010 0.000 2.407 124 V HA -0.218 3.902 4.120 0.000 0.000 0.248 124 V C 2.742 178.824 176.094 -0.020 0.000 1.055 124 V CA 2.438 64.729 62.300 -0.016 0.000 1.049 124 V CB -1.158 30.651 31.823 -0.023 0.000 0.662 124 V HN 0.606 nan 8.190 nan 0.000 0.455 125 T N 0.047 114.590 114.554 -0.019 0.000 2.652 125 T HA -0.177 4.173 4.350 0.000 0.000 0.267 125 T C 1.940 176.632 174.700 -0.014 0.000 1.039 125 T CA 1.836 63.924 62.100 -0.020 0.000 1.153 125 T CB -0.234 68.624 68.868 -0.017 0.000 0.863 125 T HN 0.290 nan 8.240 nan 0.000 0.428 126 V N 1.712 121.620 119.914 -0.009 0.000 2.358 126 V HA -0.147 3.974 4.120 0.000 0.000 0.246 126 V C 2.885 178.977 176.094 -0.004 0.000 1.047 126 V CA 1.589 63.886 62.300 -0.005 0.000 1.035 126 V CB -1.264 30.558 31.823 -0.003 0.000 0.658 126 V HN 0.526 nan 8.190 nan 0.000 0.452 127 A N -0.212 122.605 122.820 -0.004 0.000 1.948 127 A HA -0.192 4.128 4.320 0.000 0.000 0.220 127 A C 2.408 179.990 177.584 -0.003 0.000 1.177 127 A CA 2.276 54.312 52.037 -0.002 0.000 0.636 127 A CB -0.702 18.298 19.000 -0.001 0.000 0.815 127 A HN 0.348 nan 8.150 nan 0.000 0.449 128 V N -0.133 119.775 119.914 -0.009 0.000 2.379 128 V HA -0.242 3.878 4.120 0.000 0.000 0.245 128 V C 2.374 178.464 176.094 -0.007 0.000 1.044 128 V CA 2.212 64.505 62.300 -0.011 0.000 1.036 128 V CB -0.799 31.010 31.823 -0.023 0.000 0.664 128 V HN 0.666 nan 8.190 nan 0.000 0.453 129 E N -0.074 120.122 120.200 -0.007 0.000 2.085 129 E HA -0.304 4.046 4.350 0.000 0.000 0.194 129 E C 2.198 178.798 176.600 -0.000 0.000 0.994 129 E CA 1.599 57.996 56.400 -0.004 0.000 0.801 129 E CB -0.124 29.573 29.700 -0.004 0.000 0.743 129 E HN 0.556 nan 8.360 nan 0.000 0.453 130 E N 0.659 120.860 120.200 0.001 0.000 2.152 130 E HA -0.146 4.205 4.350 0.000 0.000 0.192 130 E C 1.780 178.384 176.600 0.007 0.000 0.983 130 E CA 0.435 56.837 56.400 0.005 0.000 0.818 130 E CB -0.069 29.634 29.700 0.006 0.000 0.758 130 E HN 0.098 nan 8.360 nan 0.000 0.467 131 L N 0.905 122.132 121.223 0.006 0.000 2.056 131 L HA -0.073 4.268 4.340 0.000 0.000 0.207 131 L C 1.818 178.693 176.870 0.008 0.000 1.078 131 L CA 1.787 56.632 54.840 0.008 0.000 0.749 131 L CB -0.385 41.678 42.059 0.007 0.000 0.901 131 L HN 0.036 nan 8.230 nan 0.000 0.433 132 K N -0.883 119.520 120.400 0.005 0.000 2.103 132 K HA -0.143 4.177 4.320 0.000 0.000 0.207 132 K C 2.039 178.642 176.600 0.006 0.000 1.048 132 K CA 1.351 57.640 56.287 0.005 0.000 0.930 132 K CB -0.350 32.151 32.500 0.002 0.000 0.716 132 K HN 0.414 nan 8.250 nan 0.000 0.444 133 A N 1.405 124.229 122.820 0.006 0.000 1.930 133 A HA -0.091 4.229 4.320 0.000 0.000 0.217 133 A C 2.071 179.661 177.584 0.010 0.000 1.175 133 A CA 1.114 53.155 52.037 0.007 0.000 0.627 133 A CB -0.528 18.476 19.000 0.007 0.000 0.815 133 A HN 0.156 nan 8.150 nan 0.000 0.443 134 L N -0.276 120.954 121.223 0.012 0.000 2.291 134 L HA -0.021 4.319 4.340 0.000 0.000 0.214 134 L C 1.403 178.282 176.870 0.015 0.000 1.120 134 L CA 0.122 54.971 54.840 0.015 0.000 0.799 134 L CB -0.457 41.613 42.059 0.018 0.000 0.925 134 L HN 0.289 nan 8.230 nan 0.000 0.446 135 S N -0.067 115.640 115.700 0.013 0.000 2.552 135 S HA 0.125 4.595 4.470 0.000 0.000 0.289 135 S C -0.123 174.484 174.600 0.011 0.000 1.304 135 S CA -0.401 57.806 58.200 0.012 0.000 1.063 135 S CB 0.655 63.860 63.200 0.010 0.000 0.848 135 S HN -0.043 nan 8.310 nan 0.000 0.499 136 V N 8.286 128.207 119.914 0.012 0.000 2.398 136 V HA 0.376 4.496 4.120 0.000 0.000 0.286 136 V C -2.035 174.064 176.094 0.008 0.000 1.026 136 V CA -1.836 60.470 62.300 0.011 0.000 0.868 136 V CB 1.399 33.229 31.823 0.012 0.000 0.982 136 V HN 0.748 nan 8.190 nan 0.000 0.443 137 P HA 0.152 nan 4.420 nan 0.000 0.270 137 P C -0.652 176.651 177.300 0.005 0.000 1.223 137 P CA -0.269 62.834 63.100 0.005 0.000 0.785 137 P CB 0.472 32.175 31.700 0.005 0.000 0.923 138 C N 2.010 121.312 119.300 0.003 0.000 3.002 138 C HA 0.472 4.932 4.460 0.000 0.000 0.248 138 C C 1.083 176.074 174.990 0.001 0.000 1.153 138 C CA 0.133 59.153 59.018 0.003 0.000 1.502 138 C CB -1.391 26.351 27.740 0.002 0.000 1.805 138 C HN 0.533 nan 8.230 nan 0.000 0.450 139 S N 1.733 117.434 115.700 0.001 0.000 2.641 139 S HA 0.141 4.611 4.470 0.000 0.000 0.239 139 S C 0.256 174.857 174.600 0.001 0.000 1.081 139 S CA 0.234 58.435 58.200 0.001 0.000 0.904 139 S CB 0.144 63.345 63.200 0.001 0.000 0.803 139 S HN 0.949 nan 8.310 nan 0.000 0.510 140 D N 0.811 121.211 120.400 0.001 0.000 2.388 140 D HA 0.353 4.994 4.640 0.000 0.000 0.254 140 D C 1.017 177.318 176.300 0.001 0.000 1.111 140 D CA -0.159 53.842 54.000 0.001 0.000 0.993 140 D CB 0.633 41.434 40.800 0.002 0.000 1.118 140 D HN 0.074 nan 8.370 nan 0.000 0.502 141 S N -0.426 115.274 115.700 0.001 0.000 2.453 141 S HA -0.196 4.274 4.470 0.000 0.000 0.231 141 S C 1.589 176.190 174.600 0.002 0.000 1.005 141 S CA 0.620 58.820 58.200 0.001 0.000 0.949 141 S CB -0.422 62.779 63.200 0.001 0.000 0.774 141 S HN 0.521 nan 8.310 nan 0.000 0.510 142 K N 1.587 121.988 120.400 0.002 0.000 2.002 142 K HA -0.054 4.266 4.320 0.000 0.000 0.209 142 K C 2.394 178.996 176.600 0.003 0.000 1.048 142 K CA 1.345 57.633 56.287 0.003 0.000 0.930 142 K CB -0.716 31.786 32.500 0.003 0.000 0.714 142 K HN 0.457 nan 8.250 nan 0.000 0.438 143 A N 1.384 124.206 122.820 0.003 0.000 1.908 143 A HA -0.159 4.161 4.320 0.000 0.000 0.218 143 A C 2.114 179.700 177.584 0.003 0.000 1.181 143 A CA 1.558 53.598 52.037 0.004 0.000 0.627 143 A CB -0.608 18.394 19.000 0.004 0.000 0.818 143 A HN 0.363 nan 8.150 nan 0.000 0.445 144 I N -0.251 120.320 120.570 0.002 0.000 2.208 144 I HA -0.315 3.855 4.170 0.000 0.000 0.245 144 I C 2.950 179.069 176.117 0.003 0.000 1.097 144 I CA 1.185 62.486 61.300 0.002 0.000 1.363 144 I CB -0.304 37.696 38.000 0.000 0.000 1.051 144 I HN 0.367 nan 8.210 nan 0.000 0.413 145 A N -0.182 122.640 122.820 0.003 0.000 1.898 145 A HA -0.240 4.080 4.320 0.000 0.000 0.216 145 A C 2.267 179.854 177.584 0.004 0.000 1.181 145 A CA 1.433 53.472 52.037 0.003 0.000 0.620 145 A CB -0.578 18.424 19.000 0.003 0.000 0.819 145 A HN 0.433 nan 8.150 nan 0.000 0.442 146 Q N -0.564 119.238 119.800 0.004 0.000 2.030 146 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 146 Q C 2.168 178.171 176.000 0.005 0.000 0.986 146 Q CA 1.980 57.785 55.803 0.004 0.000 0.843 146 Q CB -0.317 28.424 28.738 0.004 0.000 0.904 146 Q HN 0.474 nan 8.270 nan 0.000 0.420 147 V N -0.030 119.888 119.914 0.006 0.000 2.343 147 V HA -0.212 3.909 4.120 0.000 0.000 0.247 147 V C 2.169 178.268 176.094 0.009 0.000 1.051 147 V CA 1.939 64.243 62.300 0.007 0.000 1.036 147 V CB -1.095 30.733 31.823 0.008 0.000 0.654 147 V HN 0.577 nan 8.190 nan 0.000 0.451 148 G N -0.705 108.100 108.800 0.008 0.000 2.418 148 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 148 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 148 G C 1.700 176.605 174.900 0.008 0.000 1.158 148 G CA 1.532 46.638 45.100 0.010 0.000 0.771 148 G HN 0.463 nan 8.290 nan 0.000 0.545 149 T N 1.075 115.632 114.554 0.005 0.000 2.777 149 T HA -0.012 4.338 4.350 0.000 0.000 0.266 149 T C 2.378 177.080 174.700 0.002 0.000 1.040 149 T CA 0.838 62.940 62.100 0.003 0.000 1.141 149 T CB -0.111 68.758 68.868 0.002 0.000 0.868 149 T HN 0.238 nan 8.240 nan 0.000 0.444 150 I N 1.177 121.749 120.570 0.003 0.000 2.252 150 I HA -0.116 4.054 4.170 0.000 0.000 0.245 150 I C 2.321 178.439 176.117 0.003 0.000 1.102 150 I CA 0.933 62.233 61.300 0.001 0.000 1.385 150 I CB -0.164 37.836 38.000 0.001 0.000 1.064 150 I HN 0.164 nan 8.210 nan 0.000 0.414 151 S N 0.746 116.451 115.700 0.008 0.000 2.555 151 S HA 0.083 4.553 4.470 0.000 0.000 0.230 151 S C 1.455 176.060 174.600 0.008 0.000 0.978 151 S CA 0.731 58.938 58.200 0.011 0.000 0.934 151 S CB -0.072 63.141 63.200 0.022 0.000 0.766 151 S HN 0.463 nan 8.310 nan 0.000 0.533 152 A N 1.549 124.373 122.820 0.005 0.000 2.610 152 A HA 0.494 4.815 4.320 0.000 0.000 0.286 152 A C 0.642 178.226 177.584 -0.001 0.000 1.306 152 A CA -0.465 51.574 52.037 0.003 0.000 0.942 152 A CB -0.600 18.403 19.000 0.005 0.000 1.112 152 A HN 0.335 nan 8.150 nan 0.000 0.527 153 N N -0.256 118.442 118.700 -0.003 0.000 2.754 153 N HA -0.224 4.516 4.740 0.000 0.000 0.248 153 N C 0.183 175.689 175.510 -0.006 0.000 1.093 153 N CA 1.153 54.199 53.050 -0.006 0.000 0.699 153 N CB -1.838 36.645 38.487 -0.007 0.000 1.016 153 N HN 0.565 nan 8.380 nan 0.000 0.552 154 S N -1.766 113.932 115.700 -0.005 0.000 3.593 154 S HA -0.217 4.253 4.470 0.000 0.000 0.301 154 S C -0.441 174.157 174.600 -0.003 0.000 1.209 154 S CA 0.715 58.913 58.200 -0.005 0.000 0.878 154 S CB -1.124 62.072 63.200 -0.007 0.000 1.000 154 S HN 0.721 nan 8.310 nan 0.000 0.578 155 D N 1.394 121.793 120.400 -0.002 0.000 2.441 155 D HA 0.292 4.932 4.640 0.000 0.000 0.221 155 D C 1.085 177.385 176.300 0.000 0.000 1.156 155 D CA -0.248 53.752 54.000 -0.001 0.000 0.896 155 D CB 0.489 41.288 40.800 -0.001 0.000 1.028 155 D HN 0.443 nan 8.370 nan 0.000 0.509 156 E N 1.174 121.374 120.200 -0.000 0.000 2.204 156 E HA -0.140 4.210 4.350 0.000 0.000 0.195 156 E C 1.377 177.978 176.600 0.001 0.000 0.990 156 E CA 1.011 57.411 56.400 0.000 0.000 0.821 156 E CB 0.325 30.025 29.700 0.000 0.000 0.750 156 E HN 0.488 nan 8.360 nan 0.000 0.477 157 T N 0.768 115.323 114.554 0.001 0.000 2.635 157 T HA -0.167 4.183 4.350 0.000 0.000 0.267 157 T C 2.076 176.777 174.700 0.002 0.000 1.040 157 T CA 1.447 63.547 62.100 0.001 0.000 1.156 157 T CB -0.272 68.597 68.868 0.000 0.000 0.863 157 T HN 0.013 nan 8.240 nan 0.000 0.430 158 V N 1.307 121.222 119.914 0.002 0.000 2.407 158 V HA -0.087 4.033 4.120 0.000 0.000 0.248 158 V C 2.830 178.927 176.094 0.005 0.000 1.055 158 V CA 1.833 64.136 62.300 0.004 0.000 1.049 158 V CB -1.415 30.411 31.823 0.005 0.000 0.662 158 V HN 0.610 nan 8.190 nan 0.000 0.455 159 G N -0.373 108.430 108.800 0.004 0.000 2.421 159 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 159 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 159 G C 1.644 176.546 174.900 0.003 0.000 1.171 159 G CA 1.025 46.127 45.100 0.004 0.000 0.775 159 G HN 0.463 nan 8.290 nan 0.000 0.543 160 K N -0.019 120.382 120.400 0.003 0.000 2.032 160 K HA 0.001 4.321 4.320 0.000 0.000 0.209 160 K C 2.562 179.163 176.600 0.002 0.000 1.048 160 K CA 0.969 57.258 56.287 0.002 0.000 0.927 160 K CB -0.314 32.187 32.500 0.001 0.000 0.712 160 K HN 0.330 nan 8.250 nan 0.000 0.441 161 L N 0.772 121.996 121.223 0.003 0.000 1.989 161 L HA -0.235 4.105 4.340 0.000 0.000 0.211 161 L C 2.444 179.316 176.870 0.003 0.000 1.071 161 L CA 1.411 56.252 54.840 0.003 0.000 0.749 161 L CB -0.323 41.738 42.059 0.003 0.000 0.890 161 L HN 0.253 nan 8.230 nan 0.000 0.431 162 I N -0.614 119.958 120.570 0.004 0.000 2.315 162 I HA -0.246 3.924 4.170 0.000 0.000 0.248 162 I C 2.690 178.808 176.117 0.002 0.000 1.117 162 I CA 1.035 62.337 61.300 0.004 0.000 1.404 162 I CB -0.410 37.594 38.000 0.006 0.000 1.071 162 I HN 0.194 nan 8.210 nan 0.000 0.419 163 A N 0.388 123.209 122.820 0.002 0.000 1.930 163 A HA -0.197 4.123 4.320 0.000 0.000 0.217 163 A C 2.228 179.812 177.584 0.001 0.000 1.175 163 A CA 1.528 53.566 52.037 0.001 0.000 0.627 163 A CB -0.470 18.530 19.000 0.001 0.000 0.815 163 A HN 0.434 nan 8.150 nan 0.000 0.443 164 E N -0.210 119.991 120.200 0.001 0.000 2.072 164 E HA -0.081 4.269 4.350 0.000 0.000 0.191 164 E C 2.367 178.967 176.600 0.001 0.000 0.985 164 E CA 0.859 57.259 56.400 0.001 0.000 0.801 164 E CB -0.293 29.407 29.700 0.001 0.000 0.750 164 E HN 0.603 nan 8.360 nan 0.000 0.452 165 A N 1.307 124.128 122.820 0.001 0.000 1.883 165 A HA -0.199 4.121 4.320 0.000 0.000 0.217 165 A C 2.165 179.748 177.584 -0.001 0.000 1.186 165 A CA 1.515 53.552 52.037 0.000 0.000 0.624 165 A CB -0.483 18.517 19.000 0.001 0.000 0.822 165 A HN 0.149 nan 8.150 nan 0.000 0.444 166 M N -1.210 118.389 119.600 -0.001 0.000 2.394 166 M HA -0.113 4.367 4.480 0.000 0.000 0.264 166 M C 1.678 177.977 176.300 -0.002 0.000 1.073 166 M CA 1.658 56.957 55.300 -0.002 0.000 1.111 166 M CB -0.370 32.228 32.600 -0.003 0.000 1.401 166 M HN 0.505 nan 8.290 nan 0.000 0.448 167 D N 0.420 120.820 120.400 -0.001 0.000 2.194 167 D HA -0.104 4.537 4.640 0.000 0.000 0.204 167 D C 2.027 178.327 176.300 -0.000 0.000 0.964 167 D CA 0.983 54.983 54.000 -0.000 0.000 0.846 167 D CB 0.358 41.158 40.800 -0.000 0.000 0.962 167 D HN 0.024 nan 8.370 nan 0.000 0.490 168 K N -0.131 120.269 120.400 -0.000 0.000 2.044 168 K HA -0.008 4.312 4.320 0.000 0.000 0.204 168 K C 1.950 178.550 176.600 0.000 0.000 1.049 168 K CA 1.172 57.459 56.287 0.000 0.000 0.945 168 K CB -0.187 32.313 32.500 0.000 0.000 0.724 168 K HN 0.273 nan 8.250 nan 0.000 0.440 169 V N -2.765 117.149 119.914 -0.000 0.000 3.578 169 V HA 0.386 4.506 4.120 0.000 0.000 0.290 169 V C 0.556 176.650 176.094 -0.001 0.000 1.376 169 V CA 0.184 62.484 62.300 0.000 0.000 1.083 169 V CB -0.357 31.467 31.823 0.000 0.000 0.911 169 V HN 0.355 nan 8.190 nan 0.000 0.433 170 G N 2.134 110.933 108.800 -0.001 0.000 2.712 170 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 170 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 170 G C 0.176 175.074 174.900 -0.004 0.000 1.321 170 G CA -0.075 45.023 45.100 -0.002 0.000 0.813 170 G HN 0.703 nan 8.290 nan 0.000 0.599 171 K N -0.263 120.134 120.400 -0.005 0.000 2.439 171 K HA 0.049 4.369 4.320 0.000 0.000 0.197 171 K C 0.919 177.513 176.600 -0.010 0.000 1.041 171 K CA 1.552 57.835 56.287 -0.007 0.000 0.970 171 K CB 0.331 32.827 32.500 -0.007 0.000 0.773 171 K HN 0.476 nan 8.250 nan 0.000 0.479 172 E N 1.493 121.688 120.200 -0.008 0.000 2.465 172 E HA 0.102 4.452 4.350 0.000 0.000 0.195 172 E C 0.624 177.221 176.600 -0.007 0.000 1.028 172 E CA -0.037 56.358 56.400 -0.009 0.000 0.899 172 E CB 0.905 30.602 29.700 -0.005 0.000 1.032 172 E HN 0.402 nan 8.360 nan 0.000 0.468 173 G N 0.750 109.547 108.800 -0.005 0.000 2.580 173 G HA2 0.314 4.275 3.960 0.000 0.000 0.278 173 G HA3 0.314 4.275 3.960 0.000 0.000 0.278 173 G C 0.048 174.946 174.900 -0.005 0.000 1.212 173 G CA -0.484 44.614 45.100 -0.003 0.000 0.939 173 G HN -0.036 nan 8.290 nan 0.000 0.513 174 V N 0.659 120.573 119.914 -0.001 0.000 2.461 174 V HA 0.346 4.466 4.120 0.000 0.000 0.275 174 V C 0.133 176.225 176.094 -0.002 0.000 1.047 174 V CA 0.016 62.314 62.300 -0.003 0.000 0.955 174 V CB 0.585 32.408 31.823 0.001 0.000 0.988 174 V HN 0.424 nan 8.190 nan 0.000 0.471 175 I N 4.324 124.892 120.570 -0.004 0.000 2.466 175 I HA 0.523 4.694 4.170 0.000 0.000 0.289 175 I C 0.057 176.175 176.117 0.002 0.000 1.026 175 I CA -0.141 61.158 61.300 -0.001 0.000 1.078 175 I CB 2.301 40.301 38.000 -0.001 0.000 1.249 175 I HN 0.576 nan 8.210 nan 0.000 0.429 176 T N 4.651 119.206 114.554 0.003 0.000 2.942 176 T HA 0.678 5.028 4.350 0.000 0.000 0.289 176 T C -0.465 174.239 174.700 0.006 0.000 1.044 176 T CA -0.732 61.370 62.100 0.005 0.000 1.023 176 T CB 2.457 71.326 68.868 0.002 0.000 1.123 176 T HN 0.441 nan 8.240 nan 0.000 0.512 177 V N -1.060 118.859 119.914 0.007 0.000 2.735 177 V HA 0.841 4.961 4.120 0.000 0.000 0.310 177 V C -1.010 175.086 176.094 0.003 0.000 1.061 177 V CA -0.783 61.521 62.300 0.006 0.000 0.913 177 V CB 1.779 33.608 31.823 0.009 0.000 1.005 177 V HN 0.946 nan 8.190 nan 0.000 0.428 178 E N 1.537 121.738 120.200 0.001 0.000 2.433 178 E HA 0.419 4.769 4.350 0.000 0.000 0.273 178 E C -1.563 175.036 176.600 -0.001 0.000 0.950 178 E CA -1.073 55.327 56.400 -0.001 0.000 0.796 178 E CB 1.710 31.409 29.700 -0.003 0.000 1.330 178 E HN 0.805 nan 8.360 nan 0.000 0.455 179 D N 0.962 121.360 120.400 -0.003 0.000 2.472 179 D HA 0.142 4.782 4.640 0.000 0.000 0.237 179 D C 0.196 176.494 176.300 -0.003 0.000 1.141 179 D CA 0.438 54.437 54.000 -0.003 0.000 0.875 179 D CB 0.725 41.523 40.800 -0.004 0.000 1.192 179 D HN 0.491 nan 8.370 nan 0.000 0.450 180 G N -0.219 108.580 108.800 -0.003 0.000 2.599 180 G HA2 0.292 4.252 3.960 0.000 0.000 0.264 180 G HA3 0.292 4.252 3.960 0.000 0.000 0.264 180 G C 1.030 175.928 174.900 -0.003 0.000 1.200 180 G CA -0.116 44.982 45.100 -0.003 0.000 0.896 180 G HN 0.470 nan 8.290 nan 0.000 0.536 181 T N -2.723 111.829 114.554 -0.003 0.000 3.057 181 T HA 0.457 4.808 4.350 0.000 0.000 0.254 181 T C 1.112 175.810 174.700 -0.003 0.000 1.094 181 T CA 0.937 63.035 62.100 -0.004 0.000 1.088 181 T CB 0.270 69.135 68.868 -0.004 0.000 0.934 181 T HN 1.081 nan 8.240 nan 0.000 0.497 182 G N 0.297 109.095 108.800 -0.003 0.000 2.726 182 G HA2 0.453 4.413 3.960 0.000 0.000 0.198 182 G HA3 0.453 4.413 3.960 0.000 0.000 0.198 182 G C -0.115 174.784 174.900 -0.002 0.000 1.195 182 G CA -0.009 45.090 45.100 -0.003 0.000 0.951 182 G HN 0.096 nan 8.290 nan 0.000 0.532 183 L N 0.035 121.257 121.223 -0.002 0.000 2.162 183 L HA 0.354 4.694 4.340 0.000 0.000 0.205 183 L C 0.804 177.673 176.870 -0.002 0.000 1.086 183 L CA 1.202 56.041 54.840 -0.002 0.000 0.778 183 L CB -0.361 41.697 42.059 -0.002 0.000 0.928 183 L HN 0.501 nan 8.230 nan 0.000 0.446 184 Q N 0.494 120.293 119.800 -0.001 0.000 2.214 184 Q HA 0.177 4.518 4.340 0.000 0.000 0.251 184 Q C -0.850 175.150 176.000 -0.001 0.000 0.936 184 Q CA -0.887 54.915 55.803 -0.001 0.000 0.894 184 Q CB 1.426 30.163 28.738 -0.001 0.000 1.252 184 Q HN 0.143 nan 8.270 nan 0.000 0.448 185 D N 1.924 122.324 120.400 -0.001 0.000 2.399 185 D HA 0.081 4.721 4.640 0.000 0.000 0.241 185 D C -0.543 175.756 176.300 -0.001 0.000 1.133 185 D CA 0.481 54.480 54.000 -0.000 0.000 0.890 185 D CB 0.765 41.565 40.800 0.000 0.000 1.201 185 D HN 0.355 nan 8.370 nan 0.000 0.432 186 E N 0.167 120.367 120.200 -0.001 0.000 2.266 186 E HA 0.507 4.857 4.350 0.000 0.000 0.268 186 E C -1.035 175.565 176.600 -0.000 0.000 0.879 186 E CA -0.942 55.457 56.400 -0.001 0.000 0.762 186 E CB 2.437 32.137 29.700 -0.001 0.000 1.199 186 E HN 0.076 nan 8.360 nan 0.000 0.422 187 L N 3.722 124.945 121.223 -0.000 0.000 2.372 187 L HA 0.426 4.766 4.340 0.000 0.000 0.273 187 L C -1.771 175.099 176.870 -0.000 0.000 0.989 187 L CA -0.326 54.514 54.840 0.000 0.000 0.841 187 L CB 0.994 43.053 42.059 0.000 0.000 1.225 187 L HN 0.500 nan 8.230 nan 0.000 0.414 188 D N 3.834 124.234 120.400 -0.000 0.000 2.523 188 D HA 0.505 5.145 4.640 0.000 0.000 0.236 188 D C -1.064 175.236 176.300 0.000 0.000 1.094 188 D CA -0.565 53.435 54.000 -0.000 0.000 0.942 188 D CB 2.221 43.020 40.800 -0.001 0.000 1.447 188 D HN 0.196 nan 8.370 nan 0.000 0.479 189 V N 0.710 120.624 119.914 0.000 0.000 2.357 189 V HA 0.453 4.573 4.120 0.000 0.000 0.284 189 V C 0.566 176.661 176.094 0.001 0.000 1.018 189 V CA -0.721 61.580 62.300 0.001 0.000 0.841 189 V CB 1.053 32.876 31.823 0.001 0.000 0.991 189 V HN 0.621 nan 8.190 nan 0.000 0.437 190 V N 1.829 121.745 119.914 0.002 0.000 3.234 190 V HA 0.721 4.842 4.120 0.000 0.000 0.317 190 V C -0.143 175.955 176.094 0.005 0.000 1.147 190 V CA -0.920 61.382 62.300 0.003 0.000 1.037 190 V CB 1.986 33.810 31.823 0.001 0.000 1.148 190 V HN 0.638 nan 8.190 nan 0.000 0.455 191 E N 1.109 121.312 120.200 0.006 0.000 2.259 191 E HA 0.684 5.034 4.350 0.000 0.000 0.281 191 E C 0.211 176.819 176.600 0.014 0.000 1.037 191 E CA 0.855 57.260 56.400 0.009 0.000 0.854 191 E CB 0.829 30.534 29.700 0.008 0.000 1.051 191 E HN 1.228 nan 8.360 nan 0.000 0.409 192 G N 1.274 110.086 108.800 0.020 0.000 2.342 192 G HA2 0.514 4.475 3.960 0.000 0.000 0.297 192 G HA3 0.514 4.475 3.960 0.000 0.000 0.297 192 G C -1.336 173.589 174.900 0.041 0.000 1.313 192 G CA -0.691 44.427 45.100 0.030 0.000 0.830 192 G HN 0.396 nan 8.290 nan 0.000 0.506 193 M N -0.065 119.571 119.600 0.059 0.000 2.605 193 M HA 0.500 4.980 4.480 0.000 0.000 0.281 193 M C -2.085 174.275 176.300 0.101 0.000 1.166 193 M CA -0.601 54.752 55.300 0.088 0.000 0.875 193 M CB 2.495 35.167 32.600 0.121 0.000 1.732 193 M HN 0.763 nan 8.290 nan 0.000 0.504 194 Q N 3.302 123.162 119.800 0.099 0.000 2.356 194 Q HA 0.733 5.073 4.340 0.000 0.000 0.270 194 Q C -2.106 173.973 176.000 0.132 0.000 1.058 194 Q CA -0.657 55.168 55.803 0.037 0.000 0.802 194 Q CB 2.077 30.807 28.738 -0.013 0.000 1.303 194 Q HN 0.560 nan 8.270 nan 0.000 0.444 195 F N -0.143 119.808 119.950 0.003 0.000 2.603 195 F HA 0.493 5.020 4.527 0.000 0.000 0.317 195 F C -0.481 175.321 175.800 0.003 0.000 1.066 195 F CA -1.209 56.794 58.000 0.005 0.000 0.941 195 F CB 1.150 40.155 39.000 0.008 0.000 1.291 195 F HN 0.350 nan 8.300 nan 0.000 0.472 196 D N 3.172 123.680 120.400 0.179 0.000 2.767 196 D HA 0.119 4.759 4.640 0.000 0.000 0.231 196 D C -0.245 176.109 176.300 0.089 0.000 1.105 196 D CA 0.388 54.432 54.000 0.074 0.000 1.024 196 D CB -0.129 40.719 40.800 0.081 0.000 1.123 196 D HN 0.285 nan 8.370 nan 0.000 0.470 197 R N 0.029 120.533 120.500 0.007 0.000 2.604 197 R HA 0.531 4.872 4.340 0.000 0.000 0.281 197 R C 0.255 176.484 176.300 -0.118 0.000 1.020 197 R CA -0.715 55.402 56.100 0.028 0.000 0.899 197 R CB 2.181 32.632 30.300 0.250 0.000 1.205 197 R HN 0.164 nan 8.270 nan 0.000 0.450 198 G N 0.908 109.630 108.800 -0.130 0.000 2.705 198 G HA2 0.457 4.417 3.960 0.000 0.000 0.299 198 G HA3 0.457 4.417 3.960 0.000 0.000 0.299 198 G C -0.629 174.193 174.900 -0.129 0.000 1.315 198 G CA -0.566 44.385 45.100 -0.248 0.000 1.045 198 G HN 0.447 nan 8.290 nan 0.000 0.517 199 Y N -1.400 118.944 120.300 0.073 0.000 2.511 199 Y HA 0.344 4.894 4.550 0.000 0.000 0.347 199 Y C 1.136 177.144 175.900 0.180 0.000 1.257 199 Y CA -0.826 57.377 58.100 0.171 0.000 1.469 199 Y CB 0.407 39.011 38.460 0.240 0.000 1.353 199 Y HN 0.169 nan 8.280 nan 0.000 0.617 200 L N 1.435 122.971 121.223 0.521 0.000 2.529 200 L HA 0.162 4.502 4.340 0.000 0.000 0.223 200 L C 0.374 177.410 176.870 0.276 0.000 1.113 200 L CA 0.602 55.653 54.840 0.351 0.000 0.861 200 L CB -0.119 42.134 42.059 0.322 0.000 1.012 200 L HN 0.828 nan 8.230 nan 0.000 0.461 201 S N -2.847 112.996 115.700 0.239 0.000 2.541 201 S HA 0.422 4.893 4.470 0.000 0.000 0.271 201 S C -2.469 171.968 174.600 -0.271 0.000 1.133 201 S CA -1.124 57.035 58.200 -0.068 0.000 0.876 201 S CB 1.867 64.905 63.200 -0.270 0.000 1.105 201 S HN -0.277 nan 8.310 nan 0.000 0.470 202 P HA -0.035 nan 4.420 nan 0.000 0.221 202 P C 0.563 177.488 177.300 -0.625 0.000 1.145 202 P CA 0.993 63.691 63.100 -0.670 0.000 0.795 202 P CB -0.223 31.185 31.700 -0.488 0.000 0.775 203 Y N -2.107 117.936 120.300 -0.428 0.000 2.352 203 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 203 Y C 1.934 177.663 175.900 -0.285 0.000 1.136 203 Y CA 0.797 58.686 58.100 -0.353 0.000 1.227 203 Y CB -1.377 36.870 38.460 -0.354 0.000 0.991 203 Y HN -0.080 nan 8.280 nan 0.000 0.545 204 F N -0.063 119.859 119.950 -0.048 0.000 2.333 204 F HA -0.100 4.427 4.527 0.000 0.000 0.300 204 F C 1.063 176.797 175.800 -0.110 0.000 1.083 204 F CA -0.219 57.746 58.000 -0.058 0.000 1.395 204 F CB -1.236 37.743 39.000 -0.035 0.000 1.056 204 F HN -0.138 nan 8.300 nan 0.000 0.529 205 I N 2.530 123.048 120.570 -0.087 0.000 2.752 205 I HA -0.191 3.979 4.170 0.000 0.000 0.286 205 I C 1.005 177.113 176.117 -0.016 0.000 1.180 205 I CA 0.325 61.563 61.300 -0.104 0.000 1.404 205 I CB 0.145 38.013 38.000 -0.219 0.000 1.389 205 I HN 0.176 nan 8.210 nan 0.000 0.549 206 N N 5.431 124.139 118.700 0.013 0.000 2.220 206 N HA 0.020 4.760 4.740 0.000 0.000 0.195 206 N C 0.038 175.552 175.510 0.007 0.000 1.123 206 N CA 0.082 53.143 53.050 0.018 0.000 0.874 206 N CB 0.366 38.870 38.487 0.030 0.000 0.995 206 N HN 0.418 nan 8.380 nan 0.000 0.498 207 K N 1.276 121.678 120.400 0.003 0.000 2.682 207 K HA 0.273 4.594 4.320 0.000 0.000 0.189 207 K C -2.032 174.565 176.600 -0.006 0.000 1.062 207 K CA -1.763 54.525 56.287 0.001 0.000 0.997 207 K CB 1.754 34.258 32.500 0.007 0.000 1.405 207 K HN 0.012 nan 8.250 nan 0.000 0.588 208 P HA -0.171 nan 4.420 nan 0.000 0.224 208 P C 0.243 177.535 177.300 -0.014 0.000 1.142 208 P CA 1.153 64.241 63.100 -0.019 0.000 0.778 208 P CB 0.440 32.128 31.700 -0.020 0.000 0.764 209 E N -0.621 119.573 120.200 -0.010 0.000 2.107 209 E HA -0.059 4.291 4.350 0.000 0.000 0.191 209 E C 1.592 178.184 176.600 -0.013 0.000 0.982 209 E CA 1.388 57.780 56.400 -0.012 0.000 0.809 209 E CB -0.961 28.733 29.700 -0.011 0.000 0.756 209 E HN 0.214 nan 8.360 nan 0.000 0.459 210 T N -0.920 113.631 114.554 -0.004 0.000 3.086 210 T HA 0.237 4.587 4.350 0.000 0.000 0.250 210 T C 1.116 175.829 174.700 0.021 0.000 1.074 210 T CA 0.348 62.450 62.100 0.003 0.000 0.988 210 T CB 0.488 69.363 68.868 0.012 0.000 0.988 210 T HN 0.346 nan 8.240 nan 0.000 0.530 211 G N 1.795 110.605 108.800 0.016 0.000 2.305 211 G HA2 -0.038 3.922 3.960 0.000 0.000 0.287 211 G HA3 -0.038 3.922 3.960 0.000 0.000 0.287 211 G C 0.116 175.069 174.900 0.089 0.000 1.036 211 G CA 0.164 45.283 45.100 0.032 0.000 0.887 211 G HN 0.902 nan 8.290 nan 0.000 0.505 212 A N -1.387 121.471 122.820 0.063 0.000 2.386 212 A HA 0.917 5.237 4.320 0.000 0.000 0.308 212 A C -0.189 177.434 177.584 0.064 0.000 1.128 212 A CA -0.341 51.757 52.037 0.101 0.000 0.789 212 A CB 2.070 21.114 19.000 0.073 0.000 1.325 212 A HN 1.162 nan 8.150 nan 0.000 0.437 213 V N 1.098 121.071 119.914 0.099 0.000 2.370 213 V HA 0.484 4.604 4.120 0.000 0.000 0.283 213 V C -0.086 176.036 176.094 0.046 0.000 1.023 213 V CA -0.348 61.995 62.300 0.072 0.000 0.857 213 V CB 1.123 33.013 31.823 0.110 0.000 0.985 213 V HN 0.912 nan 8.190 nan 0.000 0.443 214 E N 4.470 124.687 120.200 0.027 0.000 2.199 214 E HA 0.674 5.024 4.350 0.000 0.000 0.265 214 E C -1.707 174.895 176.600 0.003 0.000 0.882 214 E CA -0.618 55.790 56.400 0.013 0.000 0.759 214 E CB 1.818 31.524 29.700 0.009 0.000 1.148 214 E HN 0.607 nan 8.360 nan 0.000 0.412 215 L N 3.429 124.648 121.223 -0.006 0.000 2.385 215 L HA 0.467 4.807 4.340 0.000 0.000 0.273 215 L C -0.502 176.352 176.870 -0.026 0.000 0.990 215 L CA -0.746 54.084 54.840 -0.016 0.000 0.821 215 L CB 2.041 44.088 42.059 -0.021 0.000 1.279 215 L HN 0.468 nan 8.230 nan 0.000 0.412 216 E N 1.610 121.790 120.200 -0.033 0.000 2.151 216 E HA 0.305 4.655 4.350 0.000 0.000 0.275 216 E C -0.321 176.234 176.600 -0.075 0.000 0.936 216 E CA -0.554 55.819 56.400 -0.045 0.000 0.777 216 E CB 1.573 31.252 29.700 -0.035 0.000 1.108 216 E HN 0.594 nan 8.360 nan 0.000 0.401 217 S N 2.137 117.782 115.700 -0.092 0.000 3.550 217 S HA -0.125 4.345 4.470 0.000 0.000 0.372 217 S C -2.184 172.277 174.600 -0.231 0.000 0.966 217 S CA 0.256 58.365 58.200 -0.151 0.000 1.229 217 S CB -1.340 61.770 63.200 -0.150 0.000 0.917 217 S HN 0.481 nan 8.310 nan 0.000 0.496 218 P HA 0.519 nan 4.420 nan 0.000 0.282 218 P C -0.063 177.106 177.300 -0.219 0.000 1.259 218 P CA -0.693 62.307 63.100 -0.167 0.000 0.826 218 P CB 0.506 32.173 31.700 -0.055 0.000 1.064 219 F N 0.743 120.691 119.950 -0.004 0.000 2.389 219 F HA 0.334 4.861 4.527 0.000 0.000 0.337 219 F C 0.978 176.777 175.800 -0.002 0.000 1.112 219 F CA 0.021 58.020 58.000 -0.002 0.000 1.192 219 F CB 0.266 39.264 39.000 -0.004 0.000 1.185 219 F HN 0.054 nan 8.300 nan 0.000 0.552 220 I N 4.411 125.112 120.570 0.218 0.000 2.382 220 I HA 0.221 4.391 4.170 0.000 0.000 0.285 220 I C -1.022 175.152 176.117 0.095 0.000 1.007 220 I CA -0.795 60.578 61.300 0.122 0.000 1.142 220 I CB 1.485 39.540 38.000 0.092 0.000 1.289 220 I HN 0.289 nan 8.210 nan 0.000 0.453 221 L N 8.424 129.686 121.223 0.066 0.000 2.281 221 L HA 0.453 4.793 4.340 0.000 0.000 0.285 221 L C -0.880 176.007 176.870 0.028 0.000 1.074 221 L CA 0.153 55.014 54.840 0.034 0.000 0.817 221 L CB 0.602 42.672 42.059 0.019 0.000 1.168 221 L HN 0.464 nan 8.230 nan 0.000 0.434 222 L N 6.733 127.966 121.223 0.016 0.000 2.313 222 L HA 0.666 5.006 4.340 0.000 0.000 0.273 222 L C -0.051 176.818 176.870 -0.001 0.000 1.028 222 L CA -0.329 54.513 54.840 0.004 0.000 0.871 222 L CB 1.016 43.072 42.059 -0.004 0.000 1.242 222 L HN 0.777 nan 8.230 nan 0.000 0.434 223 A N 1.224 124.045 122.820 0.003 0.000 2.271 223 A HA 0.416 4.737 4.320 0.000 0.000 0.317 223 A C -0.353 177.231 177.584 0.001 0.000 1.245 223 A CA -0.467 51.572 52.037 0.003 0.000 0.857 223 A CB 0.750 19.755 19.000 0.009 0.000 1.175 223 A HN 0.638 nan 8.150 nan 0.000 0.512 224 D N 2.345 122.743 120.400 -0.003 0.000 2.741 224 D HA 0.379 5.020 4.640 0.000 0.000 0.233 224 D C -0.022 176.281 176.300 0.004 0.000 1.160 224 D CA 0.164 54.162 54.000 -0.003 0.000 1.003 224 D CB -0.590 40.204 40.800 -0.011 0.000 1.064 224 D HN 0.634 nan 8.370 nan 0.000 0.503 225 K N -0.908 119.499 120.400 0.012 0.000 2.772 225 K HA 0.279 4.599 4.320 0.000 0.000 0.292 225 K C -1.281 175.334 176.600 0.025 0.000 1.049 225 K CA -1.163 55.135 56.287 0.017 0.000 0.846 225 K CB 0.616 33.124 32.500 0.013 0.000 1.514 225 K HN -0.191 nan 8.250 nan 0.000 0.373 226 K N 1.238 121.655 120.400 0.028 0.000 2.276 226 K HA 0.353 4.673 4.320 0.000 0.000 0.283 226 K C -0.552 176.067 176.600 0.031 0.000 1.044 226 K CA -0.364 55.943 56.287 0.033 0.000 0.944 226 K CB 0.634 33.154 32.500 0.034 0.000 1.012 226 K HN 0.367 nan 8.250 nan 0.000 0.472 227 I N 2.532 123.124 120.570 0.037 0.000 2.307 227 I HA 0.047 4.217 4.170 0.000 0.000 0.289 227 I C 0.553 176.693 176.117 0.039 0.000 1.021 227 I CA 0.034 61.355 61.300 0.035 0.000 1.224 227 I CB 1.560 39.583 38.000 0.038 0.000 1.376 227 I HN 0.668 nan 8.210 nan 0.000 0.470 228 S N 3.539 119.258 115.700 0.032 0.000 2.545 228 S HA 0.192 4.662 4.470 0.000 0.000 0.232 228 S C 0.672 175.289 174.600 0.028 0.000 1.070 228 S CA -0.064 58.155 58.200 0.032 0.000 0.923 228 S CB 0.228 63.444 63.200 0.026 0.000 0.806 228 S HN 0.588 nan 8.310 nan 0.000 0.506 229 N N 1.802 120.516 118.700 0.024 0.000 2.438 229 N HA 0.296 5.036 4.740 0.000 0.000 0.282 229 N C 0.525 176.048 175.510 0.021 0.000 1.037 229 N CA -0.151 52.911 53.050 0.020 0.000 0.942 229 N CB 1.743 40.239 38.487 0.015 0.000 1.136 229 N HN 0.109 nan 8.380 nan 0.000 0.481 230 I N 2.577 123.160 120.570 0.021 0.000 2.315 230 I HA -0.221 3.949 4.170 0.000 0.000 0.248 230 I C 2.087 178.213 176.117 0.014 0.000 1.117 230 I CA 1.071 62.383 61.300 0.021 0.000 1.404 230 I CB 0.156 38.168 38.000 0.021 0.000 1.071 230 I HN 0.492 nan 8.210 nan 0.000 0.419 231 R N 0.871 121.378 120.500 0.011 0.000 2.159 231 R HA -0.283 4.058 4.340 0.000 0.000 0.249 231 R C 1.993 178.296 176.300 0.005 0.000 1.136 231 R CA 2.596 58.700 56.100 0.007 0.000 0.951 231 R CB -0.571 29.732 30.300 0.006 0.000 0.876 231 R HN 0.579 nan 8.270 nan 0.000 0.440 232 E N -0.322 119.882 120.200 0.006 0.000 2.160 232 E HA -0.195 4.155 4.350 0.000 0.000 0.195 232 E C 1.990 178.591 176.600 0.001 0.000 0.991 232 E CA 1.091 57.493 56.400 0.004 0.000 0.810 232 E CB -0.060 29.644 29.700 0.007 0.000 0.742 232 E HN 0.292 nan 8.360 nan 0.000 0.466 233 M N 0.329 119.932 119.600 0.006 0.000 2.236 233 M HA -0.009 4.471 4.480 0.000 0.000 0.266 233 M C 2.339 178.638 176.300 -0.002 0.000 1.070 233 M CA 0.921 56.223 55.300 0.004 0.000 1.137 233 M CB -0.781 31.827 32.600 0.014 0.000 1.378 233 M HN 0.141 nan 8.290 nan 0.000 0.426 234 L N 0.675 121.898 121.223 0.001 0.000 2.011 234 L HA -0.273 4.068 4.340 0.000 0.000 0.225 234 L C -0.266 176.598 176.870 -0.010 0.000 1.084 234 L CA 2.109 56.948 54.840 -0.002 0.000 0.791 234 L CB -2.573 39.486 42.059 -0.001 0.000 0.898 234 L HN 0.191 nan 8.230 nan 0.000 0.440 235 P HA -0.119 nan 4.420 nan 0.000 0.217 235 P C 1.846 179.125 177.300 -0.035 0.000 1.150 235 P CA 1.458 64.544 63.100 -0.022 0.000 0.832 235 P CB 0.012 31.699 31.700 -0.022 0.000 0.787 236 V N 0.031 119.923 119.914 -0.036 0.000 2.453 236 V HA -0.153 3.967 4.120 0.000 0.000 0.247 236 V C 2.800 178.863 176.094 -0.051 0.000 1.048 236 V CA 1.223 63.490 62.300 -0.056 0.000 1.049 236 V CB -1.121 30.673 31.823 -0.050 0.000 0.672 236 V HN 0.000 nan 8.190 nan 0.000 0.457 237 L N -0.178 121.030 121.223 -0.025 0.000 2.056 237 L HA -0.179 4.161 4.340 0.000 0.000 0.207 237 L C 2.568 179.432 176.870 -0.009 0.000 1.078 237 L CA 1.717 56.551 54.840 -0.009 0.000 0.749 237 L CB -0.530 41.531 42.059 0.003 0.000 0.901 237 L HN 0.392 nan 8.230 nan 0.000 0.433 238 E N 0.060 120.251 120.200 -0.015 0.000 2.152 238 E HA -0.147 4.204 4.350 0.000 0.000 0.192 238 E C 2.289 178.876 176.600 -0.022 0.000 0.983 238 E CA 0.950 57.342 56.400 -0.012 0.000 0.818 238 E CB -0.135 29.558 29.700 -0.012 0.000 0.758 238 E HN 0.471 nan 8.360 nan 0.000 0.467 239 A N 0.983 123.775 122.820 -0.047 0.000 1.933 239 A HA -0.131 4.189 4.320 0.000 0.000 0.218 239 A C 2.463 179.996 177.584 -0.085 0.000 1.175 239 A CA 1.073 53.065 52.037 -0.075 0.000 0.628 239 A CB -0.509 18.423 19.000 -0.114 0.000 0.814 239 A HN 0.115 nan 8.150 nan 0.000 0.444 240 V N -0.223 119.645 119.914 -0.077 0.000 2.379 240 V HA -0.183 3.938 4.120 0.000 0.000 0.245 240 V C 3.043 179.179 176.094 0.070 0.000 1.044 240 V CA 1.626 63.921 62.300 -0.008 0.000 1.036 240 V CB -1.264 30.577 31.823 0.031 0.000 0.664 240 V HN 0.602 nan 8.190 nan 0.000 0.453 241 A N -0.215 122.627 122.820 0.037 0.000 1.927 241 A HA -0.321 3.999 4.320 0.000 0.000 0.220 241 A C 2.327 179.935 177.584 0.041 0.000 1.185 241 A CA 2.386 54.446 52.037 0.039 0.000 0.639 241 A CB -0.525 18.487 19.000 0.021 0.000 0.820 241 A HN 0.516 nan 8.150 nan 0.000 0.451 242 K N -0.854 119.564 120.400 0.030 0.000 2.097 242 K HA -0.038 4.282 4.320 0.000 0.000 0.206 242 K C 2.070 178.702 176.600 0.053 0.000 1.049 242 K CA 1.040 57.345 56.287 0.029 0.000 0.933 242 K CB -0.258 32.249 32.500 0.012 0.000 0.717 242 K HN 0.458 nan 8.250 nan 0.000 0.442 243 A N 0.289 123.164 122.820 0.091 0.000 2.209 243 A HA 0.080 4.400 4.320 0.000 0.000 0.212 243 A C 1.305 178.965 177.584 0.126 0.000 1.158 243 A CA 0.997 53.122 52.037 0.147 0.000 0.742 243 A CB -0.481 18.706 19.000 0.312 0.000 0.790 243 A HN 0.453 nan 8.150 nan 0.000 0.472 244 G N -0.688 108.171 108.800 0.097 0.000 2.225 244 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 244 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 244 G C 0.106 175.042 174.900 0.059 0.000 1.024 244 G CA 0.908 46.047 45.100 0.065 0.000 0.784 244 G HN 0.620 nan 8.290 nan 0.000 0.507 245 K N 0.293 120.756 120.400 0.105 0.000 2.281 245 K HA 0.606 4.926 4.320 0.000 0.000 0.242 245 K C -2.327 174.321 176.600 0.081 0.000 0.971 245 K CA -2.067 54.246 56.287 0.043 0.000 0.834 245 K CB 2.446 34.887 32.500 -0.098 0.000 1.181 245 K HN 0.039 nan 8.250 nan 0.000 0.435 246 P HA 0.209 nan 4.420 nan 0.000 0.278 246 P C -1.327 176.015 177.300 0.071 0.000 1.258 246 P CA -0.629 62.493 63.100 0.036 0.000 0.811 246 P CB 0.681 32.381 31.700 -0.001 0.000 1.063 247 L N 1.778 123.035 121.223 0.056 0.000 2.376 247 L HA 0.470 4.811 4.340 0.000 0.000 0.275 247 L C -1.266 175.606 176.870 0.003 0.000 0.987 247 L CA -0.983 53.901 54.840 0.073 0.000 0.828 247 L CB 1.341 43.447 42.059 0.077 0.000 1.249 247 L HN 0.134 nan 8.230 nan 0.000 0.409 248 L N 6.389 127.624 121.223 0.019 0.000 2.265 248 L HA 0.536 4.877 4.340 0.000 0.000 0.288 248 L C -0.845 176.031 176.870 0.010 0.000 1.058 248 L CA -0.032 54.803 54.840 -0.008 0.000 0.809 248 L CB 0.717 42.788 42.059 0.020 0.000 1.179 248 L HN 0.428 nan 8.230 nan 0.000 0.429 249 I N 7.195 127.753 120.570 -0.020 0.000 2.304 249 I HA 0.252 4.423 4.170 0.000 0.000 0.291 249 I C 0.036 176.176 176.117 0.038 0.000 1.018 249 I CA -0.211 61.094 61.300 0.008 0.000 1.260 249 I CB 0.744 38.743 38.000 -0.002 0.000 1.390 249 I HN 0.531 nan 8.210 nan 0.000 0.475 250 I N 6.156 126.758 120.570 0.054 0.000 2.347 250 I HA 0.511 4.682 4.170 0.000 0.000 0.283 250 I C 0.412 176.551 176.117 0.038 0.000 1.058 250 I CA -0.219 61.122 61.300 0.069 0.000 1.202 250 I CB 1.030 39.071 38.000 0.068 0.000 1.386 250 I HN 0.639 nan 8.210 nan 0.000 0.475 251 A N 4.548 127.397 122.820 0.048 0.000 2.344 251 A HA 0.426 4.746 4.320 0.000 0.000 0.307 251 A C 0.981 178.590 177.584 0.041 0.000 1.151 251 A CA -0.550 51.509 52.037 0.037 0.000 0.842 251 A CB 1.328 20.353 19.000 0.042 0.000 1.350 251 A HN 0.722 nan 8.150 nan 0.000 0.459 252 E N -0.712 119.509 120.200 0.035 0.000 2.160 252 E HA -0.143 4.207 4.350 0.000 0.000 0.195 252 E C -0.443 176.190 176.600 0.056 0.000 0.991 252 E CA 1.573 57.998 56.400 0.042 0.000 0.810 252 E CB 0.143 29.865 29.700 0.037 0.000 0.742 252 E HN 0.619 nan 8.360 nan 0.000 0.466 253 D N -2.142 118.293 120.400 0.058 0.000 2.728 253 D HA 0.145 4.785 4.640 0.000 0.000 0.249 253 D C -1.953 174.389 176.300 0.070 0.000 1.225 253 D CA -0.504 53.537 54.000 0.068 0.000 0.748 253 D CB 1.887 42.723 40.800 0.061 0.000 1.326 253 D HN -0.147 nan 8.370 nan 0.000 0.426 254 V N 2.477 122.444 119.914 0.087 0.000 2.376 254 V HA 0.456 4.576 4.120 0.000 0.000 0.287 254 V C 0.064 176.213 176.094 0.092 0.000 1.015 254 V CA -0.631 61.725 62.300 0.092 0.000 0.834 254 V CB 1.358 33.252 31.823 0.119 0.000 1.001 254 V HN 0.422 nan 8.190 nan 0.000 0.428 255 E N 2.386 122.629 120.200 0.071 0.000 2.254 255 E HA 0.556 4.906 4.350 0.000 0.000 0.261 255 E C 1.332 177.966 176.600 0.057 0.000 1.051 255 E CA -0.042 56.394 56.400 0.061 0.000 0.902 255 E CB 1.496 31.224 29.700 0.047 0.000 1.168 255 E HN 0.690 nan 8.360 nan 0.000 0.423 256 G N 1.502 110.330 108.800 0.048 0.000 3.898 256 G HA2 -0.468 3.493 3.960 0.000 0.000 0.267 256 G HA3 -0.468 3.493 3.960 0.000 0.000 0.267 256 G C 1.244 176.167 174.900 0.038 0.000 0.909 256 G CA 1.428 46.551 45.100 0.039 0.000 0.790 256 G HN 0.684 nan 8.290 nan 0.000 1.411 257 E N 0.968 121.187 120.200 0.032 0.000 2.048 257 E HA -0.222 4.128 4.350 0.000 0.000 0.202 257 E C 3.001 179.623 176.600 0.036 0.000 1.021 257 E CA 2.122 58.538 56.400 0.028 0.000 0.825 257 E CB -0.661 29.053 29.700 0.023 0.000 0.756 257 E HN 0.497 nan 8.360 nan 0.000 0.454 258 A N 0.765 123.612 122.820 0.046 0.000 1.898 258 A HA -0.144 4.176 4.320 0.000 0.000 0.216 258 A C 2.237 179.870 177.584 0.082 0.000 1.181 258 A CA 1.291 53.362 52.037 0.056 0.000 0.620 258 A CB -0.607 18.425 19.000 0.055 0.000 0.819 258 A HN 0.317 nan 8.150 nan 0.000 0.442 259 L N -0.109 121.171 121.223 0.095 0.000 1.994 259 L HA -0.059 4.282 4.340 0.000 0.000 0.208 259 L C 2.749 179.677 176.870 0.097 0.000 1.071 259 L CA 2.203 57.125 54.840 0.135 0.000 0.745 259 L CB -0.871 41.265 42.059 0.128 0.000 0.892 259 L HN 0.351 nan 8.230 nan 0.000 0.431 260 A N -1.551 121.300 122.820 0.051 0.000 1.917 260 A HA -0.279 4.041 4.320 0.000 0.000 0.219 260 A C 2.274 179.863 177.584 0.009 0.000 1.182 260 A CA 2.637 54.682 52.037 0.013 0.000 0.633 260 A CB -1.334 17.670 19.000 0.006 0.000 0.819 260 A HN 0.551 nan 8.150 nan 0.000 0.448 261 T N 0.390 114.962 114.554 0.031 0.000 2.737 261 T HA -0.066 4.284 4.350 0.000 0.000 0.265 261 T C 1.812 176.547 174.700 0.058 0.000 1.038 261 T CA 1.451 63.570 62.100 0.031 0.000 1.144 261 T CB -0.399 68.489 68.868 0.033 0.000 0.866 261 T HN 0.387 nan 8.240 nan 0.000 0.434 262 L N 0.789 122.079 121.223 0.111 0.000 2.083 262 L HA -0.092 4.248 4.340 0.000 0.000 0.209 262 L C 2.660 179.673 176.870 0.239 0.000 1.083 262 L CA 0.812 55.766 54.840 0.190 0.000 0.752 262 L CB -0.791 41.432 42.059 0.274 0.000 0.899 262 L HN 0.146 nan 8.230 nan 0.000 0.433 263 V N -0.629 119.361 119.914 0.128 0.000 2.261 263 V HA -0.245 3.875 4.120 0.000 0.000 0.246 263 V C 2.418 178.467 176.094 -0.074 0.000 1.047 263 V CA 1.642 63.914 62.300 -0.048 0.000 1.015 263 V CB -0.275 31.437 31.823 -0.185 0.000 0.642 263 V HN 0.200 nan 8.190 nan 0.000 0.446 264 V N 0.479 120.352 119.914 -0.069 0.000 2.407 264 V HA -0.259 3.861 4.120 0.000 0.000 0.248 264 V C 1.970 178.049 176.094 -0.026 0.000 1.055 264 V CA 2.344 64.600 62.300 -0.074 0.000 1.049 264 V CB -0.984 30.803 31.823 -0.061 0.000 0.662 264 V HN 0.631 nan 8.190 nan 0.000 0.455 265 N N -0.021 118.689 118.700 0.016 0.000 2.376 265 N HA -0.100 4.641 4.740 0.000 0.000 0.177 265 N C 1.833 177.371 175.510 0.046 0.000 1.024 265 N CA 1.327 54.394 53.050 0.029 0.000 0.893 265 N CB 0.035 38.544 38.487 0.038 0.000 0.980 265 N HN 0.645 nan 8.380 nan 0.000 0.439 266 T N -1.540 113.064 114.554 0.084 0.000 3.067 266 T HA 0.071 4.421 4.350 0.000 0.000 0.257 266 T C 1.709 176.447 174.700 0.063 0.000 1.105 266 T CA 0.220 62.380 62.100 0.100 0.000 1.104 266 T CB 0.053 69.039 68.868 0.198 0.000 0.925 266 T HN -0.031 nan 8.240 nan 0.000 0.498 267 M N 1.242 120.854 119.600 0.021 0.000 2.254 267 M HA 0.245 4.725 4.480 0.000 0.000 0.265 267 M C 1.942 178.232 176.300 -0.015 0.000 1.066 267 M CA 1.246 56.534 55.300 -0.019 0.000 1.123 267 M CB -0.130 32.416 32.600 -0.089 0.000 1.388 267 M HN 0.068 nan 8.290 nan 0.000 0.425 268 R N -0.858 119.636 120.500 -0.010 0.000 2.356 268 R HA 0.322 4.662 4.340 0.000 0.000 0.234 268 R C 1.175 177.476 176.300 0.000 0.000 0.929 268 R CA 0.540 56.634 56.100 -0.010 0.000 1.084 268 R CB -0.168 30.124 30.300 -0.013 0.000 1.105 268 R HN 0.586 nan 8.270 nan 0.000 0.515 269 G N 1.460 110.266 108.800 0.010 0.000 2.284 269 G HA2 -0.378 3.582 3.960 0.000 0.000 0.261 269 G HA3 -0.378 3.582 3.960 0.000 0.000 0.261 269 G C 0.991 175.901 174.900 0.017 0.000 0.997 269 G CA 0.612 45.720 45.100 0.014 0.000 0.621 269 G HN 0.316 nan 8.290 nan 0.000 0.534 270 I N -0.091 120.488 120.570 0.015 0.000 2.094 270 I HA -0.202 3.968 4.170 0.000 0.000 0.236 270 I C 1.245 177.376 176.117 0.023 0.000 1.016 270 I CA 2.174 63.484 61.300 0.016 0.000 1.294 270 I CB -0.618 37.391 38.000 0.015 0.000 1.006 270 I HN 0.169 nan 8.210 nan 0.000 0.397 271 V N 0.026 119.958 119.914 0.030 0.000 2.709 271 V HA 0.279 4.399 4.120 0.000 0.000 0.308 271 V C -0.671 175.448 176.094 0.041 0.000 1.062 271 V CA -1.015 61.306 62.300 0.035 0.000 0.901 271 V CB 1.836 33.679 31.823 0.034 0.000 1.003 271 V HN 0.109 nan 8.190 nan 0.000 0.425 272 K N 2.925 123.347 120.400 0.036 0.000 2.250 272 K HA 0.606 4.926 4.320 0.000 0.000 0.285 272 K C -0.847 175.759 176.600 0.010 0.000 1.097 272 K CA 0.058 56.364 56.287 0.032 0.000 0.913 272 K CB 0.977 33.492 32.500 0.025 0.000 1.179 272 K HN 0.485 nan 8.250 nan 0.000 0.462 273 V N 1.564 121.473 119.914 -0.009 0.000 2.709 273 V HA 0.812 4.933 4.120 0.000 0.000 0.308 273 V C -0.715 175.169 176.094 -0.349 0.000 1.062 273 V CA -1.105 61.136 62.300 -0.099 0.000 0.901 273 V CB 1.952 33.748 31.823 -0.046 0.000 1.003 273 V HN 0.714 nan 8.190 nan 0.000 0.425 274 A N 2.990 125.503 122.820 -0.511 0.000 2.414 274 A HA 1.001 5.321 4.320 0.000 0.000 0.306 274 A C -0.488 176.696 177.584 -0.665 0.000 1.054 274 A CA -0.312 51.084 52.037 -1.068 0.000 0.724 274 A CB 1.871 20.546 19.000 -0.543 0.000 1.267 274 A HN 1.515 nan 8.150 nan 0.000 0.418 275 A N 1.056 123.450 122.820 -0.710 0.000 2.355 275 A HA 0.802 5.122 4.320 0.000 0.000 0.317 275 A C -0.296 177.324 177.584 0.061 0.000 1.094 275 A CA -0.155 51.797 52.037 -0.141 0.000 0.764 275 A CB 1.119 20.125 19.000 0.011 0.000 1.230 275 A HN 2.243 nan 8.150 nan 0.000 0.448 276 V N -0.363 119.607 119.914 0.093 0.000 2.962 276 V HA 0.621 4.741 4.120 0.000 0.000 0.313 276 V C -0.353 175.836 176.094 0.158 0.000 1.099 276 V CA -1.231 61.158 62.300 0.148 0.000 0.971 276 V CB 1.518 33.438 31.823 0.160 0.000 1.028 276 V HN 0.859 nan 8.190 nan 0.000 0.430 277 K N 1.908 122.402 120.400 0.157 0.000 2.319 277 K HA 0.605 4.925 4.320 0.000 0.000 0.265 277 K C 0.405 177.098 176.600 0.155 0.000 1.000 277 K CA 0.319 56.687 56.287 0.135 0.000 0.943 277 K CB 1.104 33.674 32.500 0.115 0.000 0.950 277 K HN 1.101 nan 8.250 nan 0.000 0.485 278 A N 3.735 126.600 122.820 0.075 0.000 2.371 278 A HA 0.278 4.598 4.320 0.000 0.000 0.257 278 A C -2.108 175.470 177.584 -0.010 0.000 1.089 278 A CA -1.288 50.737 52.037 -0.020 0.000 0.794 278 A CB -0.234 18.739 19.000 -0.044 0.000 1.029 278 A HN 0.440 nan 8.150 nan 0.000 0.488 279 P HA 0.391 nan 4.420 nan 0.000 0.271 279 P C 0.674 177.982 177.300 0.013 0.000 1.218 279 P CA 1.427 64.510 63.100 -0.028 0.000 0.780 279 P CB 0.552 32.143 31.700 -0.181 0.000 0.901 280 G N 1.670 110.531 108.800 0.102 0.000 2.752 280 G HA2 -0.044 3.916 3.960 0.000 0.000 0.234 280 G HA3 -0.044 3.916 3.960 0.000 0.000 0.234 280 G C -0.830 174.219 174.900 0.248 0.000 1.367 280 G CA -0.015 45.182 45.100 0.162 0.000 0.879 280 G HN 0.733 nan 8.290 nan 0.000 0.563 281 F N -1.985 117.978 119.950 0.023 0.000 2.664 281 F HA 0.833 5.361 4.527 0.000 0.000 0.317 281 F C 1.078 176.892 175.800 0.023 0.000 1.108 281 F CA 0.156 58.169 58.000 0.022 0.000 0.957 281 F CB 0.969 39.986 39.000 0.029 0.000 1.365 281 F HN 2.441 nan 8.300 nan 0.000 0.475 282 G N 1.512 110.287 108.800 -0.041 0.000 2.611 282 G HA2 -0.340 3.620 3.960 0.000 0.000 0.301 282 G HA3 -0.340 3.620 3.960 0.000 0.000 0.301 282 G C 0.452 175.267 174.900 -0.142 0.000 1.233 282 G CA 0.810 45.831 45.100 -0.130 0.000 0.993 282 G HN 0.860 nan 8.290 nan 0.000 0.553 283 D N 1.144 121.444 120.400 -0.167 0.000 2.087 283 D HA -0.114 4.526 4.640 0.000 0.000 0.192 283 D C 2.506 178.732 176.300 -0.122 0.000 0.993 283 D CA 1.940 55.871 54.000 -0.116 0.000 0.828 283 D CB -0.397 40.343 40.800 -0.100 0.000 0.968 283 D HN 0.722 nan 8.370 nan 0.000 0.448 284 R N 1.218 121.618 120.500 -0.168 0.000 2.249 284 R HA -0.075 4.265 4.340 0.000 0.000 0.230 284 R C 2.090 178.324 176.300 -0.110 0.000 1.121 284 R CA 1.041 57.059 56.100 -0.136 0.000 0.997 284 R CB -0.479 29.730 30.300 -0.152 0.000 0.867 284 R HN 0.121 nan 8.270 nan 0.000 0.465 285 R N 1.651 122.088 120.500 -0.105 0.000 2.066 285 R HA -0.095 4.246 4.340 0.000 0.000 0.232 285 R C 1.423 177.682 176.300 -0.068 0.000 1.131 285 R CA 1.770 57.830 56.100 -0.067 0.000 0.955 285 R CB -0.041 30.243 30.300 -0.028 0.000 0.851 285 R HN 0.305 nan 8.270 nan 0.000 0.432 286 K N 0.199 120.563 120.400 -0.060 0.000 2.026 286 K HA -0.076 4.244 4.320 0.000 0.000 0.208 286 K C 2.167 178.732 176.600 -0.058 0.000 1.048 286 K CA 1.493 57.749 56.287 -0.052 0.000 0.929 286 K CB -0.211 32.264 32.500 -0.041 0.000 0.713 286 K HN 0.223 nan 8.250 nan 0.000 0.439 287 A N 1.270 124.052 122.820 -0.063 0.000 1.940 287 A HA -0.174 4.147 4.320 0.000 0.000 0.219 287 A C 2.145 179.687 177.584 -0.071 0.000 1.176 287 A CA 1.618 53.618 52.037 -0.061 0.000 0.631 287 A CB -0.472 18.491 19.000 -0.063 0.000 0.814 287 A HN 0.198 nan 8.150 nan 0.000 0.446 288 M N -1.091 118.457 119.600 -0.087 0.000 2.156 288 M HA 0.007 4.487 4.480 0.000 0.000 0.264 288 M C 2.201 178.420 176.300 -0.136 0.000 1.067 288 M CA 1.034 56.268 55.300 -0.111 0.000 1.131 288 M CB -0.358 32.167 32.600 -0.124 0.000 1.368 288 M HN 0.414 nan 8.290 nan 0.000 0.416 289 L N 0.215 121.363 121.223 -0.126 0.000 2.043 289 L HA -0.288 4.053 4.340 0.000 0.000 0.212 289 L C 2.631 179.450 176.870 -0.086 0.000 1.075 289 L CA 1.514 56.282 54.840 -0.120 0.000 0.752 289 L CB -0.322 41.687 42.059 -0.084 0.000 0.891 289 L HN 0.342 nan 8.230 nan 0.000 0.432 290 Q N 0.061 119.821 119.800 -0.067 0.000 2.119 290 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 290 Q C 1.662 177.634 176.000 -0.045 0.000 0.972 290 Q CA 1.786 57.561 55.803 -0.048 0.000 0.847 290 Q CB -0.144 28.570 28.738 -0.040 0.000 0.903 290 Q HN 0.437 nan 8.270 nan 0.000 0.433 291 D N -0.159 120.208 120.400 -0.056 0.000 2.133 291 D HA -0.175 4.465 4.640 0.000 0.000 0.195 291 D C 1.834 178.110 176.300 -0.040 0.000 0.997 291 D CA 1.388 55.360 54.000 -0.046 0.000 0.840 291 D CB -0.196 40.573 40.800 -0.052 0.000 0.947 291 D HN 0.383 nan 8.370 nan 0.000 0.452 292 I N 1.094 121.627 120.570 -0.063 0.000 2.202 292 I HA -0.227 3.943 4.170 0.000 0.000 0.242 292 I C 2.539 178.647 176.117 -0.015 0.000 1.091 292 I CA 0.915 62.188 61.300 -0.044 0.000 1.368 292 I CB -0.277 37.666 38.000 -0.093 0.000 1.058 292 I HN -0.080 nan 8.210 nan 0.000 0.410 293 A N 0.549 123.356 122.820 -0.023 0.000 1.892 293 A HA -0.257 4.063 4.320 0.000 0.000 0.218 293 A C 2.395 179.979 177.584 0.000 0.000 1.188 293 A CA 2.721 54.754 52.037 -0.007 0.000 0.631 293 A CB -1.247 17.746 19.000 -0.012 0.000 0.822 293 A HN 0.391 nan 8.150 nan 0.000 0.447 294 T N 0.074 114.624 114.554 -0.007 0.000 2.759 294 T HA -0.101 4.249 4.350 0.000 0.000 0.269 294 T C 1.795 176.497 174.700 0.004 0.000 1.042 294 T CA 1.270 63.368 62.100 -0.003 0.000 1.140 294 T CB -0.243 68.620 68.868 -0.009 0.000 0.864 294 T HN 0.298 nan 8.240 nan 0.000 0.455 295 L N 1.645 122.871 121.223 0.006 0.000 2.109 295 L HA -0.021 4.319 4.340 0.000 0.000 0.207 295 L C 2.378 179.259 176.870 0.019 0.000 1.086 295 L CA 2.043 56.891 54.840 0.013 0.000 0.760 295 L CB -1.071 40.999 42.059 0.019 0.000 0.910 295 L HN 0.442 nan 8.230 nan 0.000 0.437 296 T N -4.443 110.125 114.554 0.023 0.000 3.069 296 T HA 0.239 4.589 4.350 0.000 0.000 0.252 296 T C 1.256 175.978 174.700 0.036 0.000 1.053 296 T CA 0.406 62.525 62.100 0.031 0.000 0.964 296 T CB 0.154 69.048 68.868 0.042 0.000 1.005 296 T HN 0.473 nan 8.240 nan 0.000 0.532 297 G N 0.551 109.368 108.800 0.028 0.000 2.176 297 G HA2 0.000 3.961 3.960 0.000 0.000 0.252 297 G HA3 0.000 3.961 3.960 0.000 0.000 0.252 297 G C 0.361 175.283 174.900 0.036 0.000 1.024 297 G CA -0.138 44.979 45.100 0.029 0.000 0.755 297 G HN 1.029 nan 8.290 nan 0.000 0.507 298 G N -1.729 107.091 108.800 0.033 0.000 2.705 298 G HA2 0.780 4.740 3.960 0.000 0.000 0.299 298 G HA3 0.780 4.740 3.960 0.000 0.000 0.299 298 G C -0.463 174.445 174.900 0.014 0.000 1.315 298 G CA 0.193 45.312 45.100 0.032 0.000 1.045 298 G HN 0.695 nan 8.290 nan 0.000 0.517 299 T N 0.108 114.666 114.554 0.008 0.000 2.879 299 T HA 0.389 4.739 4.350 0.000 0.000 0.290 299 T C -0.153 174.544 174.700 -0.005 0.000 0.993 299 T CA -0.290 61.809 62.100 -0.001 0.000 0.975 299 T CB 1.692 70.558 68.868 -0.004 0.000 0.981 299 T HN 0.356 nan 8.240 nan 0.000 0.439 300 V N 4.639 124.547 119.914 -0.010 0.000 2.529 300 V HA 0.166 4.286 4.120 0.000 0.000 0.292 300 V C 0.409 176.496 176.094 -0.011 0.000 1.028 300 V CA 0.045 62.337 62.300 -0.013 0.000 1.074 300 V CB 0.050 31.862 31.823 -0.019 0.000 0.958 300 V HN 0.763 nan 8.190 nan 0.000 0.481 301 I N 5.638 126.202 120.570 -0.009 0.000 2.313 301 I HA 0.243 4.414 4.170 0.000 0.000 0.286 301 I C 0.440 176.553 176.117 -0.006 0.000 1.091 301 I CA 0.165 61.460 61.300 -0.008 0.000 1.216 301 I CB 0.563 38.558 38.000 -0.008 0.000 1.434 301 I HN 0.712 nan 8.210 nan 0.000 0.487 302 S N 2.772 118.468 115.700 -0.007 0.000 2.509 302 S HA 0.389 4.860 4.470 0.000 0.000 0.297 302 S C 0.581 175.178 174.600 -0.004 0.000 1.118 302 S CA -0.834 57.363 58.200 -0.006 0.000 1.074 302 S CB 2.102 65.297 63.200 -0.009 0.000 1.038 302 S HN 0.543 nan 8.310 nan 0.000 0.498 303 E N 1.109 121.308 120.200 -0.002 0.000 2.347 303 E HA -0.107 4.243 4.350 0.000 0.000 0.196 303 E C 1.230 177.829 176.600 -0.001 0.000 1.008 303 E CA 0.711 57.111 56.400 -0.001 0.000 0.852 303 E CB -0.016 29.686 29.700 0.002 0.000 0.783 303 E HN 0.795 nan 8.360 nan 0.000 0.505 304 E N 0.512 120.711 120.200 -0.003 0.000 2.150 304 E HA -0.136 4.214 4.350 0.000 0.000 0.193 304 E C 1.570 178.167 176.600 -0.004 0.000 0.985 304 E CA 0.798 57.196 56.400 -0.003 0.000 0.814 304 E CB -0.001 29.696 29.700 -0.005 0.000 0.752 304 E HN 0.329 nan 8.360 nan 0.000 0.466 305 I N -0.010 120.557 120.570 -0.005 0.000 3.812 305 I HA 0.154 4.324 4.170 0.000 0.000 0.320 305 I C 0.965 177.079 176.117 -0.005 0.000 1.276 305 I CA 0.122 61.419 61.300 -0.006 0.000 1.164 305 I CB 0.057 38.052 38.000 -0.007 0.000 1.009 305 I HN 0.123 nan 8.210 nan 0.000 0.431 306 G N 1.919 110.717 108.800 -0.004 0.000 2.225 306 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 306 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 306 G C 0.044 174.942 174.900 -0.004 0.000 1.060 306 G CA -0.166 44.932 45.100 -0.003 0.000 0.833 306 G HN 0.324 nan 8.290 nan 0.000 0.498 307 M N 0.035 119.632 119.600 -0.005 0.000 2.363 307 M HA 0.513 4.993 4.480 0.000 0.000 0.343 307 M C 0.300 176.597 176.300 -0.006 0.000 1.165 307 M CA -0.329 54.967 55.300 -0.006 0.000 1.046 307 M CB 1.450 34.046 32.600 -0.008 0.000 1.648 307 M HN 0.243 nan 8.290 nan 0.000 0.452 308 E N 1.782 121.978 120.200 -0.007 0.000 2.212 308 E HA 0.328 4.678 4.350 0.000 0.000 0.270 308 E C 0.243 176.838 176.600 -0.009 0.000 0.956 308 E CA -0.582 55.814 56.400 -0.006 0.000 0.825 308 E CB 2.052 31.748 29.700 -0.006 0.000 1.167 308 E HN 0.662 nan 8.360 nan 0.000 0.400 309 L N 1.372 122.591 121.223 -0.007 0.000 2.291 309 L HA -0.127 4.213 4.340 0.000 0.000 0.214 309 L C 1.581 178.442 176.870 -0.014 0.000 1.120 309 L CA 0.921 55.755 54.840 -0.010 0.000 0.799 309 L CB -0.174 41.883 42.059 -0.004 0.000 0.925 309 L HN 0.544 nan 8.230 nan 0.000 0.446 310 E N 0.497 120.691 120.200 -0.011 0.000 2.150 310 E HA -0.124 4.226 4.350 0.000 0.000 0.193 310 E C 0.895 177.485 176.600 -0.018 0.000 0.985 310 E CA 0.961 57.353 56.400 -0.013 0.000 0.814 310 E CB 0.049 29.744 29.700 -0.009 0.000 0.752 310 E HN 0.263 nan 8.360 nan 0.000 0.466 311 K N 0.434 120.824 120.400 -0.017 0.000 3.129 311 K HA 0.447 4.768 4.320 0.000 0.000 0.241 311 K C -0.857 175.729 176.600 -0.024 0.000 1.239 311 K CA -0.262 56.013 56.287 -0.019 0.000 1.239 311 K CB 0.976 33.467 32.500 -0.015 0.000 1.347 311 K HN -0.027 nan 8.250 nan 0.000 0.435 312 A N 0.941 123.742 122.820 -0.031 0.000 2.356 312 A HA 0.529 4.849 4.320 0.000 0.000 0.310 312 A C 0.004 177.552 177.584 -0.060 0.000 1.075 312 A CA -0.638 51.375 52.037 -0.041 0.000 0.746 312 A CB 0.979 19.956 19.000 -0.038 0.000 1.221 312 A HN 0.269 nan 8.150 nan 0.000 0.443 313 T N -0.337 114.175 114.554 -0.071 0.000 2.919 313 T HA 0.549 4.899 4.350 0.000 0.000 0.282 313 T C 1.129 175.739 174.700 -0.150 0.000 1.020 313 T CA -0.741 61.301 62.100 -0.097 0.000 0.994 313 T CB 0.464 69.288 68.868 -0.073 0.000 1.180 313 T HN 0.343 nan 8.240 nan 0.000 0.566 314 L N 0.001 121.096 121.223 -0.212 0.000 2.187 314 L HA -0.065 4.276 4.340 0.000 0.000 0.213 314 L C 2.861 179.600 176.870 -0.220 0.000 1.100 314 L CA 1.626 56.244 54.840 -0.370 0.000 0.765 314 L CB -0.555 41.249 42.059 -0.425 0.000 0.904 314 L HN 0.865 nan 8.230 nan 0.000 0.437 315 E N 0.142 120.278 120.200 -0.106 0.000 2.204 315 E HA -0.213 4.137 4.350 0.000 0.000 0.194 315 E C 1.434 178.020 176.600 -0.024 0.000 0.989 315 E CA 0.969 57.346 56.400 -0.038 0.000 0.824 315 E CB 0.198 29.883 29.700 -0.025 0.000 0.756 315 E HN 0.455 nan 8.360 nan 0.000 0.477 316 D N 0.054 120.427 120.400 -0.045 0.000 2.183 316 D HA -0.060 4.580 4.640 0.000 0.000 0.203 316 D C 0.194 176.488 176.300 -0.009 0.000 0.969 316 D CA 0.374 54.358 54.000 -0.026 0.000 0.842 316 D CB 0.118 40.897 40.800 -0.035 0.000 0.957 316 D HN 0.132 nan 8.370 nan 0.000 0.484 317 L N 0.878 122.087 121.223 -0.024 0.000 2.426 317 L HA 0.287 4.628 4.340 0.000 0.000 0.271 317 L C 1.396 178.341 176.870 0.125 0.000 1.169 317 L CA 0.015 54.876 54.840 0.034 0.000 0.836 317 L CB 0.784 42.824 42.059 -0.031 0.000 1.112 317 L HN -0.164 nan 8.230 nan 0.000 0.465 318 G N 1.483 110.361 108.800 0.130 0.000 2.580 318 G HA2 0.514 4.475 3.960 0.000 0.000 0.278 318 G HA3 0.514 4.475 3.960 0.000 0.000 0.278 318 G C -0.950 174.048 174.900 0.164 0.000 1.212 318 G CA -0.238 44.934 45.100 0.120 0.000 0.939 318 G HN 0.553 nan 8.290 nan 0.000 0.513 319 Q N -1.707 118.144 119.800 0.085 0.000 2.377 319 Q HA 0.599 4.939 4.340 0.000 0.000 0.279 319 Q C -1.137 174.855 176.000 -0.014 0.000 1.049 319 Q CA -0.741 55.068 55.803 0.010 0.000 0.825 319 Q CB 2.363 31.081 28.738 -0.032 0.000 1.401 319 Q HN 0.963 nan 8.270 nan 0.000 0.404 320 A N 1.687 124.479 122.820 -0.047 0.000 2.606 320 A HA 0.423 4.743 4.320 0.000 0.000 0.293 320 A C -0.484 177.067 177.584 -0.056 0.000 1.082 320 A CA -0.603 51.414 52.037 -0.032 0.000 0.685 320 A CB 1.531 20.528 19.000 -0.005 0.000 1.284 320 A HN 0.792 nan 8.150 nan 0.000 0.408 321 K N -0.472 119.903 120.400 -0.041 0.000 2.148 321 K HA -0.035 4.286 4.320 0.000 0.000 0.204 321 K C 0.622 177.197 176.600 -0.042 0.000 1.050 321 K CA 1.280 57.540 56.287 -0.045 0.000 0.942 321 K CB 0.117 32.598 32.500 -0.031 0.000 0.724 321 K HN 0.535 nan 8.250 nan 0.000 0.446 322 R N -0.026 120.456 120.500 -0.030 0.000 2.579 322 R HA 0.162 4.502 4.340 0.000 0.000 0.260 322 R C -1.872 174.419 176.300 -0.015 0.000 1.103 322 R CA -0.481 55.605 56.100 -0.023 0.000 0.942 322 R CB 1.860 32.150 30.300 -0.017 0.000 1.251 322 R HN -0.053 nan 8.270 nan 0.000 0.450 323 V N 0.826 120.732 119.914 -0.014 0.000 2.735 323 V HA 0.833 4.953 4.120 0.000 0.000 0.310 323 V C -1.178 174.909 176.094 -0.012 0.000 1.061 323 V CA -0.643 61.650 62.300 -0.011 0.000 0.913 323 V CB 2.108 33.929 31.823 -0.002 0.000 1.005 323 V HN 0.413 nan 8.190 nan 0.000 0.428 324 V N 6.191 126.093 119.914 -0.020 0.000 2.487 324 V HA 0.604 4.724 4.120 0.000 0.000 0.298 324 V C -0.153 175.926 176.094 -0.025 0.000 1.028 324 V CA -0.407 61.887 62.300 -0.010 0.000 0.860 324 V CB 1.597 33.415 31.823 -0.009 0.000 0.991 324 V HN 1.048 nan 8.190 nan 0.000 0.427 325 I N 1.730 122.312 120.570 0.020 0.000 2.466 325 I HA 0.661 4.831 4.170 0.000 0.000 0.289 325 I C -0.632 175.556 176.117 0.119 0.000 1.026 325 I CA -0.433 60.883 61.300 0.027 0.000 1.078 325 I CB 2.044 40.067 38.000 0.039 0.000 1.249 325 I HN 0.451 nan 8.210 nan 0.000 0.429 326 N N 5.263 123.970 118.700 0.012 0.000 2.514 326 N HA 0.195 4.935 4.740 0.000 0.000 0.299 326 N C 0.733 176.059 175.510 -0.306 0.000 1.292 326 N CA -0.542 52.512 53.050 0.007 0.000 0.963 326 N CB 0.762 39.221 38.487 -0.047 0.000 1.124 326 N HN 0.664 nan 8.380 nan 0.000 0.580 327 K N 0.083 120.278 120.400 -0.340 0.000 2.152 327 K HA -0.175 4.145 4.320 0.000 0.000 0.206 327 K C -0.433 175.847 176.600 -0.533 0.000 1.048 327 K CA 1.951 57.834 56.287 -0.673 0.000 0.933 327 K CB -0.007 32.363 32.500 -0.217 0.000 0.721 327 K HN 0.612 nan 8.250 nan 0.000 0.447 328 D N -1.635 118.587 120.400 -0.296 0.000 2.822 328 D HA 0.109 4.749 4.640 0.000 0.000 0.327 328 D C -0.914 175.295 176.300 -0.151 0.000 1.577 328 D CA -0.465 53.417 54.000 -0.197 0.000 0.785 328 D CB 0.873 41.599 40.800 -0.123 0.000 1.199 328 D HN -0.181 nan 8.370 nan 0.000 0.443 329 T N -0.190 114.254 114.554 -0.184 0.000 2.993 329 T HA 0.558 4.908 4.350 0.000 0.000 0.312 329 T C -1.112 173.416 174.700 -0.287 0.000 1.115 329 T CA -0.401 61.577 62.100 -0.204 0.000 1.027 329 T CB 2.098 70.886 68.868 -0.134 0.000 1.116 329 T HN -0.087 nan 8.240 nan 0.000 0.464 330 T N 2.422 116.654 114.554 -0.536 0.000 2.792 330 T HA 0.659 5.009 4.350 0.000 0.000 0.280 330 T C -0.366 174.018 174.700 -0.526 0.000 0.990 330 T CA -0.515 61.211 62.100 -0.623 0.000 0.960 330 T CB 1.450 69.678 68.868 -1.066 0.000 0.939 330 T HN 0.628 nan 8.240 nan 0.000 0.439 331 T N 3.500 117.907 114.554 -0.245 0.000 2.841 331 T HA 0.658 5.009 4.350 0.000 0.000 0.285 331 T C -0.766 173.907 174.700 -0.045 0.000 0.991 331 T CA -0.724 61.302 62.100 -0.123 0.000 0.966 331 T CB 0.231 69.052 68.868 -0.078 0.000 0.962 331 T HN 0.480 nan 8.240 nan 0.000 0.438 332 I N 6.010 126.589 120.570 0.015 0.000 2.330 332 I HA 0.433 4.603 4.170 0.000 0.000 0.289 332 I C -0.431 175.703 176.117 0.028 0.000 1.001 332 I CA -0.840 60.485 61.300 0.042 0.000 1.193 332 I CB 1.307 39.368 38.000 0.101 0.000 1.345 332 I HN 0.587 nan 8.210 nan 0.000 0.461 333 I N 5.997 126.574 120.570 0.012 0.000 2.355 333 I HA 0.261 4.431 4.170 0.000 0.000 0.288 333 I C -0.392 175.726 176.117 0.002 0.000 0.999 333 I CA -0.293 61.010 61.300 0.006 0.000 1.163 333 I CB 1.094 39.093 38.000 -0.002 0.000 1.316 333 I HN 0.559 nan 8.210 nan 0.000 0.454 334 D N 4.864 125.267 120.400 0.005 0.000 3.026 334 D HA -0.109 4.531 4.640 0.000 0.000 0.248 334 D C 0.264 176.564 176.300 -0.001 0.000 1.100 334 D CA 0.898 54.898 54.000 0.000 0.000 0.855 334 D CB -0.374 40.422 40.800 -0.007 0.000 1.011 334 D HN 0.811 nan 8.370 nan 0.000 0.423 335 G N 0.090 108.895 108.800 0.008 0.000 2.483 335 G HA2 0.338 4.298 3.960 0.000 0.000 0.248 335 G HA3 0.338 4.298 3.960 0.000 0.000 0.248 335 G C 1.473 176.376 174.900 0.006 0.000 1.248 335 G CA -0.230 44.876 45.100 0.011 0.000 0.838 335 G HN 0.320 nan 8.290 nan 0.000 0.566 336 V N 2.486 122.403 119.914 0.006 0.000 2.626 336 V HA -0.009 4.111 4.120 0.000 0.000 0.252 336 V C 2.288 178.389 176.094 0.012 0.000 1.067 336 V CA 1.166 63.471 62.300 0.007 0.000 1.081 336 V CB -1.178 30.652 31.823 0.011 0.000 0.686 336 V HN 0.894 nan 8.190 nan 0.000 0.468 337 G N 0.949 109.758 108.800 0.015 0.000 2.238 337 G HA2 -0.055 3.906 3.960 0.000 0.000 0.234 337 G HA3 -0.055 3.906 3.960 0.000 0.000 0.234 337 G C -0.072 174.833 174.900 0.009 0.000 1.181 337 G CA -0.093 45.015 45.100 0.013 0.000 0.871 337 G HN 0.548 nan 8.290 nan 0.000 0.490 338 E N 1.461 121.666 120.200 0.008 0.000 2.343 338 E HA 0.068 4.418 4.350 0.000 0.000 0.269 338 E C 0.970 177.572 176.600 0.004 0.000 1.047 338 E CA -0.309 56.095 56.400 0.006 0.000 0.874 338 E CB 1.432 31.135 29.700 0.006 0.000 1.033 338 E HN 0.674 nan 8.360 nan 0.000 0.409 339 E N 1.652 121.854 120.200 0.003 0.000 2.160 339 E HA -0.260 4.090 4.350 0.000 0.000 0.195 339 E C 1.831 178.431 176.600 0.001 0.000 0.991 339 E CA 1.035 57.437 56.400 0.002 0.000 0.810 339 E CB -0.055 29.646 29.700 0.001 0.000 0.742 339 E HN 0.606 nan 8.360 nan 0.000 0.466 340 A N 1.921 124.741 122.820 0.001 0.000 1.849 340 A HA -0.239 4.081 4.320 0.000 0.000 0.217 340 A C 2.477 180.061 177.584 -0.001 0.000 1.202 340 A CA 2.233 54.270 52.037 0.000 0.000 0.629 340 A CB -1.002 17.998 19.000 0.000 0.000 0.834 340 A HN 0.321 nan 8.150 nan 0.000 0.447 341 A N -0.522 122.298 122.820 0.000 0.000 1.908 341 A HA -0.120 4.201 4.320 0.000 0.000 0.218 341 A C 2.188 179.771 177.584 -0.002 0.000 1.181 341 A CA 1.747 53.784 52.037 -0.001 0.000 0.627 341 A CB -0.679 18.321 19.000 0.001 0.000 0.818 341 A HN 0.536 nan 8.150 nan 0.000 0.445 342 I N -1.189 119.381 120.570 -0.001 0.000 2.163 342 I HA -0.248 3.922 4.170 0.000 0.000 0.240 342 I C 2.748 178.863 176.117 -0.003 0.000 1.081 342 I CA 1.701 63.001 61.300 -0.001 0.000 1.353 342 I CB -0.324 37.677 38.000 0.001 0.000 1.054 342 I HN 0.327 nan 8.210 nan 0.000 0.407 343 Q N 1.310 121.109 119.800 -0.002 0.000 2.181 343 Q HA -0.139 4.201 4.340 0.000 0.000 0.205 343 Q C 2.022 178.019 176.000 -0.005 0.000 0.980 343 Q CA 2.017 57.818 55.803 -0.003 0.000 0.862 343 Q CB -0.784 27.953 28.738 -0.002 0.000 0.905 343 Q HN 0.506 nan 8.270 nan 0.000 0.429 344 G N -0.327 108.470 108.800 -0.005 0.000 2.403 344 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 344 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 344 G C 1.591 176.486 174.900 -0.008 0.000 1.154 344 G CA 0.706 45.802 45.100 -0.006 0.000 0.784 344 G HN 0.359 nan 8.290 nan 0.000 0.538 345 R N 0.243 120.738 120.500 -0.008 0.000 2.081 345 R HA -0.004 4.336 4.340 0.000 0.000 0.235 345 R C 2.585 178.877 176.300 -0.013 0.000 1.131 345 R CA 1.413 57.506 56.100 -0.012 0.000 0.960 345 R CB -0.848 29.445 30.300 -0.012 0.000 0.856 345 R HN 0.175 nan 8.270 nan 0.000 0.436 346 V N 0.939 120.847 119.914 -0.011 0.000 2.252 346 V HA -0.303 3.817 4.120 0.000 0.000 0.249 346 V C 2.370 178.457 176.094 -0.012 0.000 1.056 346 V CA 2.159 64.453 62.300 -0.011 0.000 1.022 346 V CB -1.046 30.773 31.823 -0.008 0.000 0.641 346 V HN 0.593 nan 8.190 nan 0.000 0.445 347 A N -1.094 121.720 122.820 -0.010 0.000 1.940 347 A HA -0.312 4.008 4.320 0.000 0.000 0.219 347 A C 2.159 179.737 177.584 -0.011 0.000 1.176 347 A CA 2.143 54.174 52.037 -0.010 0.000 0.631 347 A CB -0.489 18.507 19.000 -0.008 0.000 0.814 347 A HN 0.672 nan 8.150 nan 0.000 0.446 348 Q N -0.486 119.306 119.800 -0.013 0.000 2.020 348 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 348 Q C 2.088 178.078 176.000 -0.018 0.000 0.982 348 Q CA 1.711 57.505 55.803 -0.014 0.000 0.838 348 Q CB -0.364 28.364 28.738 -0.016 0.000 0.899 348 Q HN 0.751 nan 8.270 nan 0.000 0.423 349 I N 0.277 120.835 120.570 -0.020 0.000 2.208 349 I HA -0.287 3.883 4.170 0.000 0.000 0.245 349 I C 2.543 178.646 176.117 -0.023 0.000 1.097 349 I CA 1.087 62.372 61.300 -0.024 0.000 1.363 349 I CB -0.289 37.694 38.000 -0.027 0.000 1.051 349 I HN 0.137 nan 8.210 nan 0.000 0.413 350 R N 0.592 121.081 120.500 -0.018 0.000 2.159 350 R HA -0.192 4.148 4.340 0.000 0.000 0.237 350 R C 2.312 178.603 176.300 -0.015 0.000 1.131 350 R CA 1.364 57.454 56.100 -0.016 0.000 0.982 350 R CB -0.048 30.244 30.300 -0.013 0.000 0.868 350 R HN 0.441 nan 8.270 nan 0.000 0.453 351 Q N -0.616 119.176 119.800 -0.014 0.000 2.163 351 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 351 Q C 1.951 177.942 176.000 -0.015 0.000 0.954 351 Q CA 0.884 56.679 55.803 -0.013 0.000 0.851 351 Q CB 0.293 29.024 28.738 -0.012 0.000 0.928 351 Q HN 0.484 nan 8.270 nan 0.000 0.459 352 Q N 0.342 120.131 119.800 -0.018 0.000 2.135 352 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 352 Q C 2.071 178.058 176.000 -0.022 0.000 0.981 352 Q CA 1.031 56.821 55.803 -0.021 0.000 0.856 352 Q CB -0.222 28.500 28.738 -0.027 0.000 0.902 352 Q HN 0.469 nan 8.270 nan 0.000 0.425 353 I N 1.343 121.899 120.570 -0.023 0.000 2.286 353 I HA -0.243 3.927 4.170 0.000 0.000 0.248 353 I C 2.139 178.246 176.117 -0.016 0.000 1.115 353 I CA 1.005 62.292 61.300 -0.022 0.000 1.392 353 I CB -0.295 37.692 38.000 -0.022 0.000 1.065 353 I HN 0.156 nan 8.210 nan 0.000 0.418 354 E N 1.113 121.305 120.200 -0.013 0.000 2.106 354 E HA -0.192 4.158 4.350 0.000 0.000 0.192 354 E C 1.739 178.335 176.600 -0.008 0.000 0.984 354 E CA 1.165 57.560 56.400 -0.009 0.000 0.806 354 E CB -0.298 29.397 29.700 -0.008 0.000 0.750 354 E HN 0.633 nan 8.360 nan 0.000 0.458 355 E N 0.964 121.159 120.200 -0.009 0.000 2.478 355 E HA 0.192 4.542 4.350 0.000 0.000 0.194 355 E C 0.421 177.018 176.600 -0.006 0.000 1.045 355 E CA 0.054 56.449 56.400 -0.007 0.000 0.868 355 E CB 0.270 29.965 29.700 -0.008 0.000 0.885 355 E HN 0.068 nan 8.360 nan 0.000 0.505 356 A N 1.774 124.589 122.820 -0.009 0.000 2.548 356 A HA 0.053 4.374 4.320 0.000 0.000 0.247 356 A C 1.174 178.758 177.584 0.001 0.000 1.067 356 A CA 0.317 52.350 52.037 -0.007 0.000 0.757 356 A CB -0.084 18.907 19.000 -0.014 0.000 0.996 356 A HN 0.234 nan 8.150 nan 0.000 0.504 357 T N -0.671 113.888 114.554 0.007 0.000 3.105 357 T HA 0.393 4.743 4.350 0.000 0.000 0.253 357 T C 0.393 175.106 174.700 0.021 0.000 1.047 357 T CA 0.391 62.498 62.100 0.012 0.000 0.944 357 T CB -0.287 68.587 68.868 0.011 0.000 1.016 357 T HN 1.128 nan 8.240 nan 0.000 0.544 358 S N -0.181 115.536 115.700 0.029 0.000 2.546 358 S HA 0.343 4.813 4.470 0.000 0.000 0.272 358 S C -0.098 174.534 174.600 0.054 0.000 1.140 358 S CA -0.631 57.599 58.200 0.050 0.000 0.920 358 S CB 1.623 64.868 63.200 0.074 0.000 1.083 358 S HN 0.013 nan 8.310 nan 0.000 0.476 359 D N 2.339 122.776 120.400 0.063 0.000 2.133 359 D HA -0.139 4.501 4.640 0.000 0.000 0.195 359 D C 1.349 177.690 176.300 0.068 0.000 0.997 359 D CA 1.775 55.809 54.000 0.056 0.000 0.840 359 D CB -0.340 40.498 40.800 0.063 0.000 0.947 359 D HN 0.735 nan 8.370 nan 0.000 0.452 360 Y N 1.983 122.285 120.300 0.003 0.000 2.081 360 Y HA -0.254 4.296 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 2.116 60.219 58.100 0.004 0.000 1.135 360 Y CB -0.472 37.993 38.460 0.007 0.000 0.970 360 Y HN -0.075 nan 8.280 nan 0.000 0.498 361 D N -0.759 119.610 120.400 -0.052 0.000 2.117 361 D HA -0.171 4.469 4.640 0.000 0.000 0.197 361 D C 2.261 178.479 176.300 -0.138 0.000 0.987 361 D CA 1.575 55.502 54.000 -0.122 0.000 0.829 361 D CB -0.228 40.563 40.800 -0.015 0.000 0.961 361 D HN 0.253 nan 8.370 nan 0.000 0.460 362 R N 0.726 121.178 120.500 -0.081 0.000 2.080 362 R HA -0.170 4.170 4.340 0.000 0.000 0.236 362 R C 1.963 178.209 176.300 -0.091 0.000 1.137 362 R CA 1.435 57.496 56.100 -0.065 0.000 0.943 362 R CB 0.002 30.285 30.300 -0.030 0.000 0.846 362 R HN 0.176 nan 8.270 nan 0.000 0.431 363 E N 0.662 120.795 120.200 -0.112 0.000 2.058 363 E HA -0.212 4.139 4.350 0.000 0.000 0.194 363 E C 1.899 178.407 176.600 -0.152 0.000 0.997 363 E CA 0.992 57.325 56.400 -0.111 0.000 0.801 363 E CB -0.184 29.459 29.700 -0.095 0.000 0.746 363 E HN 0.229 nan 8.360 nan 0.000 0.450 364 K N 0.888 121.131 120.400 -0.263 0.000 2.063 364 K HA -0.070 4.250 4.320 0.000 0.000 0.208 364 K C 2.419 178.930 176.600 -0.148 0.000 1.048 364 K CA 0.736 56.871 56.287 -0.253 0.000 0.928 364 K CB -0.563 31.704 32.500 -0.389 0.000 0.713 364 K HN 0.200 nan 8.250 nan 0.000 0.442 365 L N 0.769 121.916 121.223 -0.127 0.000 2.072 365 L HA -0.168 4.172 4.340 0.000 0.000 0.205 365 L C 2.570 179.402 176.870 -0.062 0.000 1.079 365 L CA 1.125 55.915 54.840 -0.083 0.000 0.752 365 L CB -0.424 41.593 42.059 -0.070 0.000 0.906 365 L HN 0.196 nan 8.230 nan 0.000 0.436 366 Q N -0.051 119.713 119.800 -0.059 0.000 2.135 366 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 366 Q C 2.098 178.078 176.000 -0.035 0.000 0.981 366 Q CA 1.630 57.409 55.803 -0.041 0.000 0.856 366 Q CB -0.116 28.601 28.738 -0.035 0.000 0.902 366 Q HN 0.534 nan 8.270 nan 0.000 0.425 367 E N 0.374 120.548 120.200 -0.043 0.000 2.077 367 E HA -0.179 4.171 4.350 0.000 0.000 0.193 367 E C 2.063 178.650 176.600 -0.022 0.000 0.989 367 E CA 0.811 57.194 56.400 -0.029 0.000 0.800 367 E CB 0.009 29.688 29.700 -0.035 0.000 0.746 367 E HN 0.257 nan 8.360 nan 0.000 0.452 368 R N 0.420 120.899 120.500 -0.035 0.000 2.083 368 R HA -0.153 4.187 4.340 0.000 0.000 0.237 368 R C 2.723 179.010 176.300 -0.020 0.000 1.137 368 R CA 1.700 57.782 56.100 -0.030 0.000 0.951 368 R CB -0.718 29.556 30.300 -0.044 0.000 0.851 368 R HN 0.208 nan 8.270 nan 0.000 0.434 369 V N -1.313 118.588 119.914 -0.022 0.000 2.295 369 V HA -0.152 3.968 4.120 0.000 0.000 0.246 369 V C 2.307 178.396 176.094 -0.009 0.000 1.049 369 V CA 1.799 64.089 62.300 -0.016 0.000 1.024 369 V CB -1.170 30.643 31.823 -0.017 0.000 0.648 369 V HN 0.293 nan 8.190 nan 0.000 0.447 370 A N 0.685 123.500 122.820 -0.008 0.000 1.892 370 A HA -0.255 4.065 4.320 0.000 0.000 0.218 370 A C 2.336 179.923 177.584 0.005 0.000 1.188 370 A CA 2.547 54.582 52.037 -0.002 0.000 0.631 370 A CB -0.710 18.289 19.000 -0.003 0.000 0.822 370 A HN 0.652 nan 8.150 nan 0.000 0.447 371 K N -1.274 119.131 120.400 0.009 0.000 2.026 371 K HA -0.098 4.223 4.320 0.000 0.000 0.208 371 K C 1.888 178.499 176.600 0.018 0.000 1.048 371 K CA 1.390 57.690 56.287 0.021 0.000 0.929 371 K CB -0.296 32.224 32.500 0.032 0.000 0.713 371 K HN 0.344 nan 8.250 nan 0.000 0.439 372 L N 0.315 121.543 121.223 0.008 0.000 2.109 372 L HA -0.003 4.337 4.340 0.000 0.000 0.207 372 L C 1.987 178.860 176.870 0.005 0.000 1.086 372 L CA 1.504 56.348 54.840 0.006 0.000 0.760 372 L CB -0.456 41.601 42.059 -0.003 0.000 0.910 372 L HN 0.101 nan 8.230 nan 0.000 0.437 373 A N -1.591 121.230 122.820 0.002 0.000 2.132 373 A HA 0.234 4.554 4.320 0.000 0.000 0.213 373 A C 2.188 179.774 177.584 0.003 0.000 1.154 373 A CA 0.764 52.802 52.037 0.001 0.000 0.753 373 A CB -0.803 18.196 19.000 -0.002 0.000 0.826 373 A HN 0.426 nan 8.150 nan 0.000 0.469 374 G N -0.644 108.160 108.800 0.006 0.000 2.408 374 G HA2 0.370 4.330 3.960 0.000 0.000 0.215 374 G HA3 0.370 4.330 3.960 0.000 0.000 0.215 374 G C 1.176 176.080 174.900 0.007 0.000 1.156 374 G CA 0.698 45.802 45.100 0.006 0.000 0.793 374 G HN 1.570 nan 8.290 nan 0.000 0.535 375 G N -1.435 107.371 108.800 0.011 0.000 2.598 375 G HA2 -0.026 3.934 3.960 0.000 0.000 0.244 375 G HA3 -0.026 3.934 3.960 0.000 0.000 0.244 375 G C -0.604 174.303 174.900 0.011 0.000 1.302 375 G CA -0.087 45.020 45.100 0.011 0.000 0.903 375 G HN 1.129 nan 8.290 nan 0.000 0.575 376 V N 0.329 120.248 119.914 0.008 0.000 2.655 376 V HA 0.681 4.801 4.120 0.000 0.000 0.301 376 V C 0.622 176.718 176.094 0.004 0.000 1.082 376 V CA -0.043 62.261 62.300 0.006 0.000 0.899 376 V CB 1.249 33.077 31.823 0.007 0.000 1.014 376 V HN 2.154 nan 8.190 nan 0.000 0.429 377 A N 4.604 127.425 122.820 0.002 0.000 2.401 377 A HA 0.713 5.033 4.320 0.000 0.000 0.259 377 A C -0.380 177.205 177.584 0.001 0.000 1.103 377 A CA -0.206 51.832 52.037 0.001 0.000 0.789 377 A CB 0.703 19.704 19.000 0.001 0.000 1.035 377 A HN 0.810 nan 8.150 nan 0.000 0.491 378 V N 4.682 124.597 119.914 0.001 0.000 2.350 378 V HA 0.274 4.395 4.120 0.000 0.000 0.285 378 V C -0.190 175.905 176.094 0.001 0.000 1.014 378 V CA -0.110 62.190 62.300 0.000 0.000 0.831 378 V CB 1.101 32.923 31.823 -0.001 0.000 1.000 378 V HN 0.742 nan 8.190 nan 0.000 0.433 379 I N 5.348 125.919 120.570 0.002 0.000 2.312 379 I HA 0.338 4.508 4.170 0.000 0.000 0.291 379 I C 0.338 176.456 176.117 0.001 0.000 1.031 379 I CA -0.192 61.109 61.300 0.002 0.000 1.293 379 I CB 0.849 38.851 38.000 0.004 0.000 1.403 379 I HN 0.467 nan 8.210 nan 0.000 0.484 380 K N 5.939 126.339 120.400 0.000 0.000 2.263 380 K HA 0.444 4.765 4.320 0.000 0.000 0.272 380 K C -0.914 175.686 176.600 -0.000 0.000 1.033 380 K CA -0.640 55.647 56.287 -0.001 0.000 0.884 380 K CB 1.951 34.450 32.500 -0.002 0.000 1.107 380 K HN 0.308 nan 8.250 nan 0.000 0.460 381 V N 2.983 122.896 119.914 -0.000 0.000 2.408 381 V HA 0.211 4.331 4.120 0.000 0.000 0.267 381 V C 0.774 176.868 176.094 -0.001 0.000 1.047 381 V CA -0.615 61.685 62.300 0.000 0.000 0.937 381 V CB 0.999 32.822 31.823 0.001 0.000 0.999 381 V HN 0.886 nan 8.190 nan 0.000 0.472 382 G N 3.409 112.208 108.800 -0.001 0.000 2.425 382 G HA2 0.764 4.724 3.960 0.000 0.000 0.302 382 G HA3 0.764 4.724 3.960 0.000 0.000 0.302 382 G C -0.371 174.528 174.900 -0.001 0.000 1.159 382 G CA 0.255 45.354 45.100 -0.001 0.000 0.865 382 G HN 1.213 nan 8.290 nan 0.000 0.515 383 A N -0.192 122.627 122.820 -0.002 0.000 2.564 383 A HA 0.773 5.094 4.320 0.000 0.000 0.291 383 A C 0.699 178.282 177.584 -0.002 0.000 1.102 383 A CA 0.348 52.384 52.037 -0.002 0.000 0.660 383 A CB 0.481 19.480 19.000 -0.002 0.000 1.283 383 A HN 1.758 nan 8.150 nan 0.000 0.430 384 A N -0.493 122.325 122.820 -0.002 0.000 1.975 384 A HA 0.455 4.775 4.320 0.000 0.000 0.215 384 A C 1.191 178.773 177.584 -0.002 0.000 1.170 384 A CA 2.190 54.226 52.037 -0.002 0.000 0.656 384 A CB -0.467 18.532 19.000 -0.002 0.000 0.821 384 A HN 2.059 nan 8.150 nan 0.000 0.449 385 T N -4.425 110.127 114.554 -0.002 0.000 2.906 385 T HA 0.469 4.819 4.350 0.000 0.000 0.295 385 T C 0.456 175.154 174.700 -0.003 0.000 1.075 385 T CA 0.055 62.153 62.100 -0.003 0.000 1.005 385 T CB 1.905 70.771 68.868 -0.003 0.000 1.136 385 T HN 0.241 nan 8.240 nan 0.000 0.498 386 E N 0.301 120.499 120.200 -0.003 0.000 2.114 386 E HA -0.199 4.151 4.350 0.000 0.000 0.199 386 E C 1.818 178.416 176.600 -0.003 0.000 1.008 386 E CA 1.988 58.386 56.400 -0.003 0.000 0.810 386 E CB -0.291 29.407 29.700 -0.003 0.000 0.739 386 E HN 0.564 nan 8.360 nan 0.000 0.456 387 V N 0.718 120.630 119.914 -0.003 0.000 2.343 387 V HA -0.236 3.884 4.120 0.000 0.000 0.247 387 V C 2.132 178.225 176.094 -0.003 0.000 1.051 387 V CA 2.228 64.526 62.300 -0.003 0.000 1.036 387 V CB -0.580 31.241 31.823 -0.003 0.000 0.654 387 V HN 0.264 nan 8.190 nan 0.000 0.451 388 E N -0.686 119.512 120.200 -0.003 0.000 2.208 388 E HA -0.154 4.196 4.350 0.000 0.000 0.193 388 E C 2.143 178.741 176.600 -0.003 0.000 0.988 388 E CA 0.935 57.333 56.400 -0.003 0.000 0.828 388 E CB -0.105 29.593 29.700 -0.003 0.000 0.763 388 E HN 0.456 nan 8.360 nan 0.000 0.478 389 M N 0.661 120.259 119.600 -0.003 0.000 2.160 389 M HA -0.117 4.363 4.480 0.000 0.000 0.264 389 M C 1.518 177.817 176.300 -0.002 0.000 1.073 389 M CA 1.282 56.581 55.300 -0.002 0.000 1.142 389 M CB 0.045 32.644 32.600 -0.002 0.000 1.358 389 M HN -0.122 nan 8.290 nan 0.000 0.422 390 K N 0.456 120.854 120.400 -0.003 0.000 2.147 390 K HA -0.177 4.143 4.320 0.000 0.000 0.205 390 K C 1.800 178.398 176.600 -0.003 0.000 1.049 390 K CA 1.226 57.511 56.287 -0.003 0.000 0.936 390 K CB -0.570 31.928 32.500 -0.004 0.000 0.722 390 K HN 0.574 nan 8.250 nan 0.000 0.446 391 E N 1.290 121.488 120.200 -0.004 0.000 2.051 391 E HA -0.145 4.205 4.350 0.000 0.000 0.189 391 E C 2.055 178.653 176.600 -0.003 0.000 0.979 391 E CA 0.861 57.259 56.400 -0.004 0.000 0.803 391 E CB 0.139 29.836 29.700 -0.004 0.000 0.761 391 E HN 0.166 nan 8.360 nan 0.000 0.451 392 K N 1.088 121.487 120.400 -0.002 0.000 2.097 392 K HA -0.186 4.134 4.320 0.000 0.000 0.206 392 K C 2.297 178.897 176.600 0.000 0.000 1.049 392 K CA 1.326 57.612 56.287 -0.001 0.000 0.933 392 K CB -0.055 32.445 32.500 -0.001 0.000 0.717 392 K HN -0.064 nan 8.250 nan 0.000 0.442 393 K N 0.245 120.645 120.400 -0.000 0.000 2.063 393 K HA -0.168 4.153 4.320 0.000 0.000 0.208 393 K C 1.934 178.535 176.600 0.001 0.000 1.048 393 K CA 1.410 57.698 56.287 0.001 0.000 0.928 393 K CB -0.192 32.308 32.500 0.000 0.000 0.713 393 K HN 0.214 nan 8.250 nan 0.000 0.442 394 A N 1.324 124.143 122.820 -0.001 0.000 1.902 394 A HA -0.139 4.182 4.320 0.000 0.000 0.217 394 A C 2.131 179.713 177.584 -0.002 0.000 1.181 394 A CA 1.295 53.330 52.037 -0.004 0.000 0.623 394 A CB -0.445 18.551 19.000 -0.008 0.000 0.818 394 A HN 0.320 nan 8.150 nan 0.000 0.443 395 R N -0.698 119.801 120.500 -0.001 0.000 2.081 395 R HA -0.085 4.255 4.340 0.000 0.000 0.235 395 R C 2.086 178.390 176.300 0.007 0.000 1.131 395 R CA 1.509 57.610 56.100 0.001 0.000 0.960 395 R CB -0.474 29.826 30.300 0.000 0.000 0.856 395 R HN 0.402 nan 8.270 nan 0.000 0.436 396 V N 1.043 120.961 119.914 0.008 0.000 2.295 396 V HA -0.256 3.864 4.120 0.000 0.000 0.246 396 V C 1.986 178.093 176.094 0.022 0.000 1.049 396 V CA 1.871 64.179 62.300 0.013 0.000 1.024 396 V CB -0.455 31.374 31.823 0.010 0.000 0.648 396 V HN 0.367 nan 8.190 nan 0.000 0.447 397 E N -0.170 120.042 120.200 0.020 0.000 2.070 397 E HA -0.265 4.085 4.350 0.000 0.000 0.197 397 E C 2.023 178.653 176.600 0.050 0.000 1.004 397 E CA 1.704 58.123 56.400 0.032 0.000 0.805 397 E CB -0.162 29.549 29.700 0.018 0.000 0.744 397 E HN 0.607 nan 8.360 nan 0.000 0.451 398 D N -0.225 120.191 120.400 0.027 0.000 2.097 398 D HA -0.100 4.540 4.640 0.000 0.000 0.197 398 D C 1.896 178.235 176.300 0.064 0.000 0.984 398 D CA 1.235 55.251 54.000 0.026 0.000 0.826 398 D CB -0.250 40.547 40.800 -0.005 0.000 0.973 398 D HN 0.166 nan 8.370 nan 0.000 0.460 399 A N 0.932 123.778 122.820 0.043 0.000 1.933 399 A HA -0.154 4.166 4.320 0.000 0.000 0.218 399 A C 2.183 179.798 177.584 0.052 0.000 1.175 399 A CA 1.037 53.098 52.037 0.041 0.000 0.628 399 A CB -0.690 18.324 19.000 0.024 0.000 0.814 399 A HN 0.242 nan 8.150 nan 0.000 0.444 400 L N -0.851 120.406 121.223 0.056 0.000 2.017 400 L HA -0.191 4.150 4.340 0.000 0.000 0.208 400 L C 2.413 179.321 176.870 0.062 0.000 1.073 400 L CA 2.675 57.543 54.840 0.047 0.000 0.745 400 L CB -0.816 41.268 42.059 0.041 0.000 0.894 400 L HN 0.613 nan 8.230 nan 0.000 0.432 401 H N -0.247 118.823 119.070 -0.000 0.000 2.352 401 H HA -0.144 4.412 4.556 0.000 0.000 0.299 401 H C 1.943 177.273 175.328 0.002 0.000 1.097 401 H CA 1.746 57.794 56.048 0.000 0.000 1.311 401 H CB 0.115 29.877 29.762 -0.000 0.000 1.377 401 H HN 0.497 nan 8.280 nan 0.000 0.504 402 A N -0.163 122.766 122.820 0.182 0.000 1.902 402 A HA -0.138 4.182 4.320 0.000 0.000 0.217 402 A C 2.677 180.278 177.584 0.028 0.000 1.181 402 A CA 2.020 54.120 52.037 0.105 0.000 0.623 402 A CB -0.931 18.119 19.000 0.084 0.000 0.818 402 A HN 0.507 nan 8.150 nan 0.000 0.443 403 T N -0.742 113.823 114.554 0.018 0.000 2.777 403 T HA -0.107 4.243 4.350 0.000 0.000 0.266 403 T C 2.173 176.861 174.700 -0.021 0.000 1.040 403 T CA 1.230 63.331 62.100 0.001 0.000 1.141 403 T CB -0.244 68.627 68.868 0.005 0.000 0.868 403 T HN 0.300 nan 8.240 nan 0.000 0.444 404 R N 1.608 122.079 120.500 -0.047 0.000 2.096 404 R HA 0.002 4.342 4.340 0.000 0.000 0.240 404 R C 2.530 178.785 176.300 -0.075 0.000 1.139 404 R CA 1.962 58.017 56.100 -0.074 0.000 0.952 404 R CB -1.169 29.052 30.300 -0.132 0.000 0.854 404 R HN 0.427 nan 8.270 nan 0.000 0.436 405 A N 0.306 123.072 122.820 -0.090 0.000 1.877 405 A HA -0.086 4.234 4.320 0.000 0.000 0.216 405 A C 2.387 179.958 177.584 -0.023 0.000 1.186 405 A CA 2.127 54.128 52.037 -0.059 0.000 0.620 405 A CB -0.886 18.091 19.000 -0.038 0.000 0.822 405 A HN 0.431 nan 8.150 nan 0.000 0.443 406 A N -0.732 122.081 122.820 -0.011 0.000 1.940 406 A HA -0.034 4.286 4.320 0.000 0.000 0.219 406 A C 2.217 179.798 177.584 -0.006 0.000 1.176 406 A CA 1.861 53.897 52.037 -0.002 0.000 0.631 406 A CB -0.868 18.134 19.000 0.003 0.000 0.814 406 A HN 0.407 nan 8.150 nan 0.000 0.446 407 V N -0.058 119.849 119.914 -0.012 0.000 2.427 407 V HA -0.232 3.888 4.120 0.000 0.000 0.248 407 V C 2.360 178.448 176.094 -0.011 0.000 1.051 407 V CA 2.182 64.475 62.300 -0.011 0.000 1.048 407 V CB -0.698 31.116 31.823 -0.015 0.000 0.666 407 V HN 0.661 nan 8.190 nan 0.000 0.456 408 E N -0.203 119.988 120.200 -0.015 0.000 2.072 408 E HA -0.176 4.174 4.350 0.000 0.000 0.191 408 E C 1.539 178.136 176.600 -0.005 0.000 0.985 408 E CA 1.393 57.786 56.400 -0.012 0.000 0.801 408 E CB 0.037 29.727 29.700 -0.016 0.000 0.750 408 E HN 0.658 nan 8.360 nan 0.000 0.452 409 E N -1.140 119.058 120.200 -0.003 0.000 2.712 409 E HA 0.210 4.560 4.350 0.000 0.000 0.221 409 E C 0.174 176.777 176.600 0.004 0.000 0.943 409 E CA 0.125 56.526 56.400 0.002 0.000 1.259 409 E CB 1.698 31.400 29.700 0.004 0.000 1.167 409 E HN 0.214 nan 8.360 nan 0.000 0.569 410 G N 1.315 110.117 108.800 0.004 0.000 2.725 410 G HA2 -0.199 3.762 3.960 0.000 0.000 0.220 410 G HA3 -0.199 3.762 3.960 0.000 0.000 0.220 410 G C -0.336 174.570 174.900 0.009 0.000 1.357 410 G CA -0.461 44.642 45.100 0.006 0.000 0.866 410 G HN 0.508 nan 8.290 nan 0.000 0.548 411 V N -2.653 117.267 119.914 0.011 0.000 2.914 411 V HA 0.973 5.093 4.120 0.000 0.000 0.314 411 V C 0.598 176.701 176.094 0.015 0.000 1.084 411 V CA 0.026 62.334 62.300 0.013 0.000 0.963 411 V CB 1.271 33.102 31.823 0.013 0.000 1.025 411 V HN 2.414 nan 8.190 nan 0.000 0.432 412 V N -0.372 119.552 119.914 0.017 0.000 3.141 412 V HA 1.012 5.132 4.120 0.000 0.000 0.312 412 V C 0.535 176.641 176.094 0.020 0.000 1.157 412 V CA -0.703 61.608 62.300 0.019 0.000 1.041 412 V CB 1.320 33.155 31.823 0.020 0.000 1.071 412 V HN 2.050 nan 8.190 nan 0.000 0.441 413 A N 1.049 123.883 122.820 0.023 0.000 2.567 413 A HA 0.576 4.897 4.320 0.000 0.000 0.240 413 A C 0.939 178.534 177.584 0.019 0.000 1.053 413 A CA 0.724 52.774 52.037 0.022 0.000 0.755 413 A CB -0.663 18.355 19.000 0.031 0.000 0.978 413 A HN 1.982 nan 8.150 nan 0.000 0.507 414 G N 0.661 109.468 108.800 0.012 0.000 2.489 414 G HA2 0.518 4.479 3.960 0.000 0.000 0.271 414 G HA3 0.518 4.479 3.960 0.000 0.000 0.271 414 G C 1.186 176.092 174.900 0.011 0.000 1.427 414 G CA -0.026 45.080 45.100 0.010 0.000 1.057 414 G HN 2.292 nan 8.290 nan 0.000 0.532 415 G N -2.222 106.583 108.800 0.009 0.000 2.179 415 G HA2 0.202 4.163 3.960 0.000 0.000 0.257 415 G HA3 0.202 4.163 3.960 0.000 0.000 0.257 415 G C 1.533 176.451 174.900 0.030 0.000 1.010 415 G CA 1.162 46.272 45.100 0.016 0.000 0.736 415 G HN 2.494 nan 8.290 nan 0.000 0.513 416 G N -2.331 106.485 108.800 0.027 0.000 2.189 416 G HA2 -0.131 3.829 3.960 0.000 0.000 0.267 416 G HA3 -0.131 3.829 3.960 0.000 0.000 0.267 416 G C 1.942 176.863 174.900 0.035 0.000 0.975 416 G CA 1.941 47.059 45.100 0.030 0.000 0.644 416 G HN 2.173 nan 8.290 nan 0.000 0.537 417 V N -0.153 119.783 119.914 0.037 0.000 2.358 417 V HA 0.234 4.354 4.120 0.000 0.000 0.246 417 V C 2.909 179.029 176.094 0.042 0.000 1.047 417 V CA 2.491 64.818 62.300 0.045 0.000 1.035 417 V CB -0.757 31.097 31.823 0.050 0.000 0.658 417 V HN 1.517 nan 8.190 nan 0.000 0.452 418 A N 0.582 123.423 122.820 0.035 0.000 1.884 418 A HA -0.223 4.097 4.320 0.000 0.000 0.219 418 A C 2.256 179.858 177.584 0.029 0.000 1.197 418 A CA 2.616 54.672 52.037 0.032 0.000 0.637 418 A CB -0.937 18.078 19.000 0.026 0.000 0.827 418 A HN 0.644 nan 8.150 nan 0.000 0.450 419 L N -1.053 120.186 121.223 0.028 0.000 2.141 419 L HA -0.114 4.227 4.340 0.000 0.000 0.209 419 L C 2.474 179.360 176.870 0.027 0.000 1.094 419 L CA 0.938 55.793 54.840 0.025 0.000 0.763 419 L CB -0.329 41.744 42.059 0.023 0.000 0.908 419 L HN 0.420 nan 8.230 nan 0.000 0.437 420 I N -0.985 119.605 120.570 0.032 0.000 2.406 420 I HA -0.196 3.974 4.170 0.000 0.000 0.249 420 I C 2.661 178.801 176.117 0.037 0.000 1.122 420 I CA 0.558 61.879 61.300 0.035 0.000 1.431 420 I CB -0.086 37.941 38.000 0.044 0.000 1.087 420 I HN 0.236 nan 8.210 nan 0.000 0.424 421 R N 0.235 120.760 120.500 0.041 0.000 2.066 421 R HA -0.088 4.252 4.340 0.000 0.000 0.232 421 R C 2.213 178.531 176.300 0.029 0.000 1.131 421 R CA 1.060 57.184 56.100 0.040 0.000 0.955 421 R CB -1.048 29.278 30.300 0.043 0.000 0.851 421 R HN 0.226 nan 8.270 nan 0.000 0.432 422 V N 1.432 121.361 119.914 0.025 0.000 2.332 422 V HA -0.255 3.865 4.120 0.000 0.000 0.248 422 V C 2.546 178.650 176.094 0.016 0.000 1.055 422 V CA 1.911 64.222 62.300 0.018 0.000 1.038 422 V CB -0.921 30.911 31.823 0.016 0.000 0.651 422 V HN 0.332 nan 8.190 nan 0.000 0.450 423 A N 0.741 123.572 122.820 0.018 0.000 1.883 423 A HA -0.255 4.065 4.320 0.000 0.000 0.217 423 A C 2.570 180.163 177.584 0.015 0.000 1.186 423 A CA 2.607 54.654 52.037 0.015 0.000 0.624 423 A CB -0.886 18.124 19.000 0.016 0.000 0.822 423 A HN 0.710 nan 8.150 nan 0.000 0.444 424 S N -0.318 115.393 115.700 0.018 0.000 2.402 424 S HA -0.140 4.330 4.470 0.000 0.000 0.229 424 S C 1.743 176.350 174.600 0.013 0.000 1.021 424 S CA 1.468 59.678 58.200 0.016 0.000 0.974 424 S CB -0.374 62.838 63.200 0.021 0.000 0.800 424 S HN 0.573 nan 8.310 nan 0.000 0.484 425 K N 0.675 121.083 120.400 0.014 0.000 2.442 425 K HA 0.178 4.498 4.320 0.000 0.000 0.198 425 K C 1.068 177.673 176.600 0.008 0.000 1.044 425 K CA 0.795 57.088 56.287 0.010 0.000 0.948 425 K CB -0.245 32.262 32.500 0.011 0.000 0.762 425 K HN 0.459 nan 8.250 nan 0.000 0.472 426 L N -0.628 120.600 121.223 0.008 0.000 2.769 426 L HA 0.226 4.567 4.340 0.000 0.000 0.240 426 L C 1.745 178.618 176.870 0.005 0.000 1.163 426 L CA -0.224 54.620 54.840 0.006 0.000 0.962 426 L CB 0.108 42.170 42.059 0.005 0.000 1.258 426 L HN 0.041 nan 8.230 nan 0.000 0.513 427 A N 0.297 123.121 122.820 0.006 0.000 2.032 427 A HA -0.222 4.098 4.320 0.000 0.000 0.221 427 A C 1.602 179.188 177.584 0.003 0.000 1.165 427 A CA 1.892 53.932 52.037 0.005 0.000 0.645 427 A CB -0.237 18.766 19.000 0.005 0.000 0.807 427 A HN 0.352 nan 8.150 nan 0.000 0.453 428 D N -1.311 119.091 120.400 0.003 0.000 2.339 428 D HA 0.158 4.798 4.640 0.000 0.000 0.217 428 D C 0.266 176.567 176.300 0.002 0.000 1.050 428 D CA -0.172 53.829 54.000 0.002 0.000 0.856 428 D CB -0.101 40.700 40.800 0.002 0.000 0.922 428 D HN 0.356 nan 8.370 nan 0.000 0.518 429 L N 1.602 122.826 121.223 0.002 0.000 2.453 429 L HA 0.172 4.512 4.340 0.000 0.000 0.272 429 L C 0.035 176.906 176.870 0.001 0.000 1.182 429 L CA 0.487 55.328 54.840 0.001 0.000 0.858 429 L CB 0.226 42.285 42.059 0.002 0.000 1.120 429 L HN -0.246 nan 8.230 nan 0.000 0.474 430 R N 2.859 123.359 120.500 0.001 0.000 2.836 430 R HA 0.721 5.061 4.340 0.000 0.000 0.269 430 R C -0.190 176.110 176.300 0.000 0.000 1.010 430 R CA -0.299 55.801 56.100 0.001 0.000 0.930 430 R CB 1.491 31.792 30.300 0.001 0.000 1.218 430 R HN 0.826 nan 8.270 nan 0.000 0.473 431 G N -0.340 108.461 108.800 0.001 0.000 3.135 431 G HA2 0.209 4.170 3.960 0.000 0.000 0.159 431 G HA3 0.209 4.170 3.960 0.000 0.000 0.159 431 G C -0.041 174.859 174.900 0.000 0.000 1.244 431 G CA -0.207 44.893 45.100 0.000 0.000 0.965 431 G HN 0.398 nan 8.290 nan 0.000 0.599 432 Q N -0.291 119.509 119.800 0.001 0.000 2.398 432 Q HA 0.150 4.490 4.340 0.000 0.000 0.204 432 Q C 0.011 176.011 176.000 0.001 0.000 0.932 432 Q CA 0.706 56.509 55.803 0.001 0.000 0.916 432 Q CB 0.149 28.887 28.738 0.001 0.000 1.024 432 Q HN 0.597 nan 8.270 nan 0.000 0.504 433 N N -3.031 115.669 118.700 0.001 0.000 3.277 433 N HA 0.159 4.900 4.740 0.000 0.000 0.278 433 N C 0.241 175.752 175.510 0.001 0.000 1.544 433 N CA 0.115 53.165 53.050 0.001 0.000 0.869 433 N CB 0.079 38.566 38.487 0.002 0.000 1.584 433 N HN -0.170 nan 8.380 nan 0.000 0.564 434 E N -0.299 119.902 120.200 0.002 0.000 2.110 434 E HA -0.167 4.183 4.350 0.000 0.000 0.193 434 E C 0.876 177.477 176.600 0.002 0.000 0.988 434 E CA 1.979 58.380 56.400 0.002 0.000 0.804 434 E CB -1.104 28.596 29.700 0.001 0.000 0.745 434 E HN 0.650 nan 8.360 nan 0.000 0.458 435 D N 0.216 120.618 120.400 0.003 0.000 2.117 435 D HA -0.134 4.506 4.640 0.000 0.000 0.197 435 D C 2.150 178.452 176.300 0.003 0.000 0.987 435 D CA 1.311 55.313 54.000 0.003 0.000 0.829 435 D CB -0.355 40.447 40.800 0.004 0.000 0.961 435 D HN 0.574 nan 8.370 nan 0.000 0.460 436 Q N 0.172 119.974 119.800 0.003 0.000 2.135 436 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 436 Q C 1.768 177.769 176.000 0.002 0.000 0.981 436 Q CA 0.831 56.635 55.803 0.002 0.000 0.856 436 Q CB -0.033 28.706 28.738 0.002 0.000 0.902 436 Q HN 0.252 nan 8.270 nan 0.000 0.425 437 N N -0.020 118.681 118.700 0.002 0.000 2.142 437 N HA -0.107 4.633 4.740 0.000 0.000 0.186 437 N C 1.854 177.366 175.510 0.003 0.000 1.023 437 N CA 0.887 53.938 53.050 0.002 0.000 0.852 437 N CB -0.322 38.166 38.487 0.002 0.000 0.998 437 N HN 0.030 nan 8.380 nan 0.000 0.424 438 V N 0.964 120.880 119.914 0.003 0.000 2.407 438 V HA -0.157 3.963 4.120 0.000 0.000 0.248 438 V C 2.409 178.506 176.094 0.004 0.000 1.055 438 V CA 1.990 64.292 62.300 0.004 0.000 1.049 438 V CB -1.247 30.578 31.823 0.004 0.000 0.662 438 V HN 0.342 nan 8.190 nan 0.000 0.455 439 G N -0.013 108.789 108.800 0.004 0.000 2.446 439 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 439 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 439 G C 1.586 176.488 174.900 0.004 0.000 1.168 439 G CA 1.247 46.349 45.100 0.004 0.000 0.771 439 G HN 0.487 nan 8.290 nan 0.000 0.551 440 I N 0.400 120.972 120.570 0.003 0.000 2.179 440 I HA -0.152 4.018 4.170 0.000 0.000 0.242 440 I C 2.725 178.845 176.117 0.004 0.000 1.088 440 I CA 1.085 62.387 61.300 0.003 0.000 1.357 440 I CB -0.060 37.942 38.000 0.002 0.000 1.051 440 I HN -0.017 nan 8.210 nan 0.000 0.409 441 K N 0.434 120.836 120.400 0.004 0.000 2.103 441 K HA -0.112 4.209 4.320 0.000 0.000 0.207 441 K C 2.131 178.734 176.600 0.006 0.000 1.048 441 K CA 1.083 57.373 56.287 0.005 0.000 0.930 441 K CB -0.864 31.639 32.500 0.004 0.000 0.716 441 K HN 0.214 nan 8.250 nan 0.000 0.444 442 V N 1.576 121.494 119.914 0.006 0.000 2.287 442 V HA -0.268 3.852 4.120 0.000 0.000 0.248 442 V C 2.465 178.563 176.094 0.008 0.000 1.053 442 V CA 2.107 64.411 62.300 0.007 0.000 1.027 442 V CB -0.803 31.024 31.823 0.007 0.000 0.646 442 V HN 0.323 nan 8.190 nan 0.000 0.447 443 A N -0.441 122.383 122.820 0.007 0.000 1.933 443 A HA -0.124 4.196 4.320 0.000 0.000 0.218 443 A C 2.163 179.751 177.584 0.008 0.000 1.175 443 A CA 1.656 53.697 52.037 0.007 0.000 0.628 443 A CB -0.502 18.501 19.000 0.005 0.000 0.814 443 A HN 0.526 nan 8.150 nan 0.000 0.444 444 L N -1.464 119.763 121.223 0.008 0.000 2.201 444 L HA -0.100 4.240 4.340 0.000 0.000 0.212 444 L C 2.755 179.631 176.870 0.010 0.000 1.105 444 L CA 1.388 56.233 54.840 0.009 0.000 0.775 444 L CB -0.464 41.599 42.059 0.008 0.000 0.913 444 L HN 0.417 nan 8.230 nan 0.000 0.440 445 R N 0.395 120.900 120.500 0.009 0.000 2.075 445 R HA -0.059 4.281 4.340 0.000 0.000 0.226 445 R C 2.427 178.734 176.300 0.011 0.000 1.114 445 R CA 1.094 57.200 56.100 0.010 0.000 0.972 445 R CB -0.173 30.132 30.300 0.008 0.000 0.869 445 R HN 0.289 nan 8.270 nan 0.000 0.437 446 A N 0.677 123.504 122.820 0.011 0.000 2.032 446 A HA -0.197 4.123 4.320 0.000 0.000 0.221 446 A C 2.022 179.614 177.584 0.015 0.000 1.165 446 A CA 1.524 53.569 52.037 0.013 0.000 0.645 446 A CB -0.416 18.592 19.000 0.013 0.000 0.807 446 A HN 0.344 nan 8.150 nan 0.000 0.453 447 M N -0.825 118.784 119.600 0.015 0.000 2.562 447 M HA -0.062 4.418 4.480 0.000 0.000 0.257 447 M C 1.432 177.744 176.300 0.019 0.000 1.099 447 M CA 0.856 56.166 55.300 0.017 0.000 1.099 447 M CB -0.114 32.496 32.600 0.016 0.000 1.427 447 M HN 0.476 nan 8.290 nan 0.000 0.489 448 E N 0.350 120.561 120.200 0.017 0.000 2.371 448 E HA -0.006 4.344 4.350 0.000 0.000 0.194 448 E C 2.079 178.689 176.600 0.016 0.000 1.012 448 E CA 0.594 57.005 56.400 0.018 0.000 0.860 448 E CB -0.009 29.700 29.700 0.016 0.000 0.811 448 E HN 0.485 nan 8.360 nan 0.000 0.502 449 A N 2.440 125.269 122.820 0.015 0.000 1.917 449 A HA -0.146 4.174 4.320 0.000 0.000 0.219 449 A C -0.253 177.340 177.584 0.015 0.000 1.182 449 A CA 1.334 53.379 52.037 0.013 0.000 0.633 449 A CB -1.365 17.644 19.000 0.014 0.000 0.819 449 A HN 0.145 nan 8.150 nan 0.000 0.448 450 P HA -0.136 nan 4.420 nan 0.000 0.215 450 P C 1.789 179.101 177.300 0.021 0.000 1.157 450 P CA 0.926 64.037 63.100 0.020 0.000 0.863 450 P CB -0.088 31.625 31.700 0.022 0.000 0.787 451 L N -0.699 120.538 121.223 0.023 0.000 2.046 451 L HA -0.152 4.189 4.340 0.000 0.000 0.208 451 L C 2.418 179.297 176.870 0.016 0.000 1.077 451 L CA 1.687 56.543 54.840 0.027 0.000 0.747 451 L CB -0.287 41.791 42.059 0.032 0.000 0.896 451 L HN -0.195 nan 8.230 nan 0.000 0.432 452 R N -0.688 119.817 120.500 0.008 0.000 2.081 452 R HA -0.226 4.115 4.340 0.000 0.000 0.235 452 R C 2.305 178.605 176.300 0.001 0.000 1.131 452 R CA 1.675 57.773 56.100 -0.003 0.000 0.960 452 R CB -0.384 29.915 30.300 -0.001 0.000 0.856 452 R HN 0.397 nan 8.270 nan 0.000 0.436 453 Q N 1.090 120.894 119.800 0.008 0.000 2.167 453 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 453 Q C 1.767 177.775 176.000 0.014 0.000 0.970 453 Q CA 1.350 57.159 55.803 0.009 0.000 0.855 453 Q CB -0.066 28.677 28.738 0.010 0.000 0.911 453 Q HN 0.348 nan 8.270 nan 0.000 0.438 454 I N -0.957 119.626 120.570 0.021 0.000 2.315 454 I HA -0.220 3.950 4.170 0.000 0.000 0.248 454 I C 1.863 178.008 176.117 0.046 0.000 1.117 454 I CA 0.590 61.910 61.300 0.033 0.000 1.404 454 I CB -0.041 37.985 38.000 0.043 0.000 1.071 454 I HN 0.068 nan 8.210 nan 0.000 0.419 455 V N 0.352 120.287 119.914 0.034 0.000 2.323 455 V HA -0.254 3.866 4.120 0.000 0.000 0.244 455 V C 2.349 178.448 176.094 0.008 0.000 1.041 455 V CA 1.445 63.755 62.300 0.016 0.000 1.025 455 V CB -0.479 31.295 31.823 -0.082 0.000 0.656 455 V HN 0.326 nan 8.190 nan 0.000 0.451 456 L N 1.031 122.253 121.223 -0.001 0.000 2.043 456 L HA -0.207 4.133 4.340 0.000 0.000 0.212 456 L C 2.186 179.061 176.870 0.008 0.000 1.075 456 L CA 2.040 56.880 54.840 0.000 0.000 0.752 456 L CB -0.905 41.154 42.059 -0.000 0.000 0.891 456 L HN 0.338 nan 8.230 nan 0.000 0.432 457 N N -1.228 117.479 118.700 0.013 0.000 2.364 457 N HA -0.159 4.581 4.740 0.000 0.000 0.183 457 N C 1.774 177.294 175.510 0.017 0.000 1.022 457 N CA 1.536 54.593 53.050 0.012 0.000 0.883 457 N CB -0.727 37.767 38.487 0.011 0.000 0.965 457 N HN 0.453 nan 8.380 nan 0.000 0.438 458 C N -0.860 118.458 119.300 0.030 0.000 2.448 458 C HA 0.203 4.663 4.460 0.000 0.000 0.280 458 C C 1.799 176.807 174.990 0.029 0.000 1.398 458 C CA 0.644 59.685 59.018 0.039 0.000 1.774 458 C CB -1.016 26.778 27.740 0.090 0.000 1.888 458 C HN 0.636 nan 8.230 nan 0.000 0.519 459 G N 0.266 109.078 108.800 0.020 0.000 2.159 459 G HA2 -0.140 3.821 3.960 0.000 0.000 0.227 459 G HA3 -0.140 3.821 3.960 0.000 0.000 0.227 459 G C -0.208 174.699 174.900 0.011 0.000 0.986 459 G CA 0.098 45.206 45.100 0.013 0.000 0.651 459 G HN 0.461 nan 8.290 nan 0.000 0.523 460 E N 0.271 120.476 120.200 0.008 0.000 2.284 460 E HA 0.480 4.830 4.350 0.000 0.000 0.255 460 E C 0.071 176.651 176.600 -0.034 0.000 1.052 460 E CA -0.722 55.672 56.400 -0.011 0.000 0.904 460 E CB 0.583 30.268 29.700 -0.025 0.000 1.217 460 E HN 0.466 nan 8.360 nan 0.000 0.438 461 E N 1.696 121.868 120.200 -0.047 0.000 2.044 461 E HA 0.128 4.478 4.350 0.000 0.000 0.282 461 E C -1.714 174.848 176.600 -0.062 0.000 1.031 461 E CA -1.627 54.748 56.400 -0.041 0.000 0.824 461 E CB 0.917 30.602 29.700 -0.024 0.000 1.076 461 E HN 0.108 nan 8.360 nan 0.000 0.395 462 P HA -0.193 nan 4.420 nan 0.000 0.215 462 P C 1.138 178.414 177.300 -0.041 0.000 1.157 462 P CA 1.200 64.269 63.100 -0.051 0.000 0.874 462 P CB 0.321 32.005 31.700 -0.026 0.000 0.790 463 S N -1.031 114.654 115.700 -0.025 0.000 2.383 463 S HA -0.087 4.383 4.470 0.000 0.000 0.227 463 S C 1.984 176.576 174.600 -0.013 0.000 1.026 463 S CA 0.955 59.146 58.200 -0.014 0.000 0.981 463 S CB -1.064 62.131 63.200 -0.008 0.000 0.818 463 S HN -0.059 nan 8.310 nan 0.000 0.472 464 V N 1.249 121.151 119.914 -0.019 0.000 2.295 464 V HA -0.126 3.995 4.120 0.000 0.000 0.246 464 V C 2.282 178.376 176.094 0.001 0.000 1.049 464 V CA 1.466 63.761 62.300 -0.008 0.000 1.024 464 V CB -0.625 31.196 31.823 -0.004 0.000 0.648 464 V HN 0.335 nan 8.190 nan 0.000 0.447 465 V N 0.146 120.031 119.914 -0.047 0.000 2.358 465 V HA -0.206 3.914 4.120 0.000 0.000 0.246 465 V C 2.687 178.790 176.094 0.016 0.000 1.047 465 V CA 1.818 64.084 62.300 -0.058 0.000 1.035 465 V CB -1.069 30.531 31.823 -0.372 0.000 0.658 465 V HN 0.548 nan 8.190 nan 0.000 0.452 466 A N 0.484 123.298 122.820 -0.009 0.000 1.883 466 A HA -0.319 4.001 4.320 0.000 0.000 0.217 466 A C 2.071 179.677 177.584 0.036 0.000 1.186 466 A CA 2.528 54.576 52.037 0.018 0.000 0.624 466 A CB -0.901 18.103 19.000 0.007 0.000 0.822 466 A HN 0.601 nan 8.150 nan 0.000 0.444 467 N N -0.830 117.883 118.700 0.022 0.000 2.120 467 N HA -0.116 4.625 4.740 0.000 0.000 0.188 467 N C 1.702 177.228 175.510 0.026 0.000 1.024 467 N CA 2.206 55.268 53.050 0.019 0.000 0.852 467 N CB -0.338 38.153 38.487 0.007 0.000 1.003 467 N HN 0.428 nan 8.380 nan 0.000 0.424 468 T N -0.609 113.962 114.554 0.029 0.000 2.777 468 T HA -0.061 4.289 4.350 0.000 0.000 0.266 468 T C 1.950 176.722 174.700 0.120 0.000 1.040 468 T CA 1.171 63.269 62.100 -0.004 0.000 1.141 468 T CB -0.375 68.400 68.868 -0.156 0.000 0.868 468 T HN 0.005 nan 8.240 nan 0.000 0.444 469 V N 1.747 121.768 119.914 0.179 0.000 2.343 469 V HA -0.161 3.959 4.120 0.000 0.000 0.247 469 V C 2.415 178.627 176.094 0.197 0.000 1.051 469 V CA 1.498 63.943 62.300 0.241 0.000 1.036 469 V CB -0.496 31.429 31.823 0.170 0.000 0.654 469 V HN 0.484 nan 8.190 nan 0.000 0.451 470 K N 0.352 120.819 120.400 0.110 0.000 2.281 470 K HA -0.109 4.211 4.320 0.000 0.000 0.203 470 K C 2.037 178.670 176.600 0.055 0.000 1.046 470 K CA 1.353 57.684 56.287 0.073 0.000 0.938 470 K CB -0.438 32.088 32.500 0.043 0.000 0.737 470 K HN 0.581 nan 8.250 nan 0.000 0.458 471 G N 0.904 109.733 108.800 0.048 0.000 2.712 471 G HA2 0.014 3.974 3.960 0.000 0.000 0.212 471 G HA3 0.014 3.974 3.960 0.000 0.000 0.212 471 G C 0.694 175.563 174.900 -0.052 0.000 1.142 471 G CA 0.330 45.425 45.100 -0.008 0.000 0.789 471 G HN 0.329 nan 8.290 nan 0.000 0.535 472 G N -0.175 108.612 108.800 -0.021 0.000 2.583 472 G HA2 0.530 4.491 3.960 0.000 0.000 0.280 472 G HA3 0.530 4.491 3.960 0.000 0.000 0.280 472 G C -0.759 174.132 174.900 -0.015 0.000 1.376 472 G CA 0.016 45.013 45.100 -0.171 0.000 1.043 472 G HN 0.331 nan 8.290 nan 0.000 0.538 473 D N -3.617 116.780 120.400 -0.005 0.000 2.752 473 D HA 0.570 5.211 4.640 0.000 0.000 0.313 473 D C 0.784 177.141 176.300 0.095 0.000 1.225 473 D CA 0.283 54.317 54.000 0.055 0.000 0.976 473 D CB 0.357 41.166 40.800 0.014 0.000 1.443 473 D HN 1.408 nan 8.370 nan 0.000 0.515 474 G N 0.321 109.165 108.800 0.073 0.000 2.622 474 G HA2 -0.387 3.574 3.960 0.000 0.000 0.307 474 G HA3 -0.387 3.574 3.960 0.000 0.000 0.307 474 G C 0.312 175.273 174.900 0.101 0.000 1.226 474 G CA 0.648 45.792 45.100 0.073 0.000 0.997 474 G HN 0.742 nan 8.290 nan 0.000 0.551 475 N N -0.120 118.644 118.700 0.108 0.000 2.314 475 N HA 0.270 5.010 4.740 0.000 0.000 0.200 475 N C 0.182 175.780 175.510 0.147 0.000 1.135 475 N CA -0.136 52.976 53.050 0.103 0.000 0.835 475 N CB 0.242 38.772 38.487 0.071 0.000 0.989 475 N HN 0.468 nan 8.380 nan 0.000 0.478 476 Y N 1.509 121.841 120.300 0.054 0.000 2.544 476 Y HA 0.314 4.864 4.550 0.000 0.000 0.330 476 Y C 0.764 176.733 175.900 0.114 0.000 1.136 476 Y CA 0.259 58.406 58.100 0.079 0.000 1.417 476 Y CB 0.064 38.560 38.460 0.060 0.000 1.229 476 Y HN 0.029 nan 8.280 nan 0.000 0.532 477 G N 3.950 112.560 108.800 -0.317 0.000 2.731 477 G HA2 0.237 4.197 3.960 0.000 0.000 0.309 477 G HA3 0.237 4.197 3.960 0.000 0.000 0.309 477 G C -2.418 172.400 174.900 -0.137 0.000 1.273 477 G CA -0.877 44.115 45.100 -0.180 0.000 0.798 477 G HN 0.460 nan 8.290 nan 0.000 0.509 478 Y N 1.724 121.907 120.300 -0.195 0.000 2.342 478 Y HA 0.555 5.105 4.550 0.000 0.000 0.338 478 Y C -0.031 175.726 175.900 -0.238 0.000 0.965 478 Y CA -1.604 56.291 58.100 -0.340 0.000 1.159 478 Y CB 1.319 39.573 38.460 -0.342 0.000 1.157 478 Y HN 0.413 nan 8.280 nan 0.000 0.486 479 N N 4.591 122.922 118.700 -0.614 0.000 2.402 479 N HA 0.162 4.902 4.740 0.000 0.000 0.252 479 N C 0.387 175.459 175.510 -0.730 0.000 1.118 479 N CA 0.588 53.344 53.050 -0.490 0.000 0.945 479 N CB 1.419 39.703 38.487 -0.339 0.000 1.147 479 N HN 0.873 nan 8.380 nan 0.000 0.495 480 A N 3.664 126.205 122.820 -0.464 0.000 2.067 480 A HA 0.085 4.405 4.320 0.000 0.000 0.217 480 A C 1.952 179.395 177.584 -0.234 0.000 1.156 480 A CA 1.251 53.081 52.037 -0.346 0.000 0.683 480 A CB -0.295 18.661 19.000 -0.074 0.000 0.808 480 A HN 0.710 nan 8.150 nan 0.000 0.455 481 A N -0.190 122.509 122.820 -0.202 0.000 1.897 481 A HA -0.025 4.295 4.320 0.000 0.000 0.215 481 A C 2.293 179.789 177.584 -0.147 0.000 1.181 481 A CA 2.160 54.115 52.037 -0.136 0.000 0.620 481 A CB -0.862 18.077 19.000 -0.101 0.000 0.821 481 A HN 0.692 nan 8.150 nan 0.000 0.443 482 T N -3.472 110.963 114.554 -0.199 0.000 3.044 482 T HA 0.216 4.566 4.350 0.000 0.000 0.250 482 T C 0.243 174.819 174.700 -0.207 0.000 1.081 482 T CA 0.618 62.618 62.100 -0.166 0.000 1.040 482 T CB -0.273 68.507 68.868 -0.146 0.000 0.962 482 T HN 0.563 nan 8.240 nan 0.000 0.506 483 E N 1.434 121.415 120.200 -0.364 0.000 2.389 483 E HA -0.136 4.215 4.350 0.000 0.000 0.243 483 E C -0.849 175.548 176.600 -0.337 0.000 1.154 483 E CA 0.457 56.603 56.400 -0.423 0.000 0.723 483 E CB -1.096 28.553 29.700 -0.085 0.000 1.261 483 E HN 0.668 nan 8.360 nan 0.000 0.390 484 E N -0.218 119.706 120.200 -0.461 0.000 2.312 484 E HA 0.371 4.721 4.350 0.000 0.000 0.267 484 E C -0.461 175.932 176.600 -0.346 0.000 0.894 484 E CA -0.760 55.494 56.400 -0.243 0.000 0.773 484 E CB 0.981 30.617 29.700 -0.106 0.000 1.241 484 E HN 0.063 nan 8.360 nan 0.000 0.432 485 Y N 0.061 120.357 120.300 -0.007 0.000 2.300 485 Y HA 0.555 5.105 4.550 0.000 0.000 0.328 485 Y C 1.266 177.117 175.900 -0.083 0.000 1.270 485 Y CA 0.663 58.710 58.100 -0.088 0.000 1.352 485 Y CB 1.461 39.902 38.460 -0.031 0.000 1.286 485 Y HN 0.693 nan 8.280 nan 0.000 0.536 486 G N 0.761 109.558 108.800 -0.006 0.000 2.335 486 G HA2 -0.004 3.956 3.960 0.000 0.000 0.291 486 G HA3 -0.004 3.956 3.960 0.000 0.000 0.291 486 G C -1.915 173.011 174.900 0.044 0.000 1.261 486 G CA -1.119 44.028 45.100 0.079 0.000 0.871 486 G HN 0.507 nan 8.290 nan 0.000 0.491 487 N N 1.104 119.851 118.700 0.079 0.000 2.420 487 N HA 0.187 4.927 4.740 0.000 0.000 0.249 487 N C 1.639 177.167 175.510 0.029 0.000 1.033 487 N CA -0.576 52.522 53.050 0.080 0.000 0.944 487 N CB 0.994 39.533 38.487 0.086 0.000 1.113 487 N HN 0.362 nan 8.380 nan 0.000 0.502 488 M N 3.194 122.805 119.600 0.018 0.000 2.149 488 M HA -0.153 4.327 4.480 0.000 0.000 0.261 488 M C 1.438 177.741 176.300 0.004 0.000 1.064 488 M CA 1.046 56.344 55.300 -0.003 0.000 1.102 488 M CB -0.599 32.001 32.600 -0.000 0.000 1.369 488 M HN 0.510 nan 8.290 nan 0.000 0.408 489 I N 0.797 121.377 120.570 0.017 0.000 2.163 489 I HA -0.222 3.948 4.170 0.000 0.000 0.240 489 I C 1.945 178.069 176.117 0.011 0.000 1.081 489 I CA 1.339 62.648 61.300 0.015 0.000 1.353 489 I CB -1.736 36.276 38.000 0.021 0.000 1.054 489 I HN 0.216 nan 8.210 nan 0.000 0.407 490 D N 0.486 120.896 120.400 0.017 0.000 2.182 490 D HA -0.172 4.468 4.640 0.000 0.000 0.201 490 D C 2.179 178.481 176.300 0.003 0.000 0.986 490 D CA 1.138 55.146 54.000 0.013 0.000 0.847 490 D CB -0.212 40.601 40.800 0.021 0.000 0.942 490 D HN 0.350 nan 8.370 nan 0.000 0.467 491 M N -0.797 118.800 119.600 -0.004 0.000 2.618 491 M HA 0.131 4.611 4.480 0.000 0.000 0.240 491 M C 1.010 177.298 176.300 -0.020 0.000 1.123 491 M CA 0.503 55.792 55.300 -0.019 0.000 1.060 491 M CB 0.454 33.032 32.600 -0.037 0.000 1.535 491 M HN 0.063 nan 8.290 nan 0.000 0.507 492 G N 2.161 110.954 108.800 -0.011 0.000 2.160 492 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 492 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 492 G C -0.070 174.822 174.900 -0.013 0.000 1.022 492 G CA -0.218 44.877 45.100 -0.010 0.000 0.741 492 G HN 0.528 nan 8.290 nan 0.000 0.508 493 I N 0.953 121.514 120.570 -0.015 0.000 2.412 493 I HA 0.464 4.634 4.170 0.000 0.000 0.279 493 I C 0.308 176.422 176.117 -0.005 0.000 1.063 493 I CA -0.544 60.745 61.300 -0.017 0.000 1.193 493 I CB 0.687 38.667 38.000 -0.033 0.000 1.370 493 I HN -0.020 nan 8.210 nan 0.000 0.479 494 L N 4.720 125.943 121.223 0.000 0.000 2.362 494 L HA 0.621 4.961 4.340 0.000 0.000 0.271 494 L C -0.968 175.909 176.870 0.012 0.000 1.002 494 L CA -0.895 53.950 54.840 0.008 0.000 0.818 494 L CB 2.120 44.184 42.059 0.009 0.000 1.298 494 L HN 0.341 nan 8.230 nan 0.000 0.420 495 D N 2.156 122.565 120.400 0.016 0.000 2.248 495 D HA 0.403 5.043 4.640 0.000 0.000 0.246 495 D C -2.540 173.774 176.300 0.023 0.000 1.027 495 D CA -1.592 52.421 54.000 0.021 0.000 0.853 495 D CB 1.994 42.807 40.800 0.023 0.000 1.243 495 D HN 0.151 nan 8.370 nan 0.000 0.462 496 P HA 0.092 nan 4.420 nan 0.000 0.271 496 P C 0.765 178.080 177.300 0.025 0.000 1.226 496 P CA -0.053 63.062 63.100 0.024 0.000 0.765 496 P CB 0.592 32.310 31.700 0.030 0.000 0.835 497 T N 2.539 117.105 114.554 0.019 0.000 2.721 497 T HA -0.243 4.107 4.350 0.000 0.000 0.268 497 T C 1.603 176.315 174.700 0.021 0.000 1.038 497 T CA 1.417 63.528 62.100 0.018 0.000 1.145 497 T CB -0.309 68.567 68.868 0.013 0.000 0.858 497 T HN 0.506 nan 8.240 nan 0.000 0.459 498 K N 0.766 121.179 120.400 0.022 0.000 2.097 498 K HA -0.098 4.222 4.320 0.000 0.000 0.206 498 K C 2.436 179.063 176.600 0.045 0.000 1.049 498 K CA 1.449 57.752 56.287 0.028 0.000 0.933 498 K CB -0.353 32.160 32.500 0.022 0.000 0.717 498 K HN 0.338 nan 8.250 nan 0.000 0.442 499 V N 0.253 120.196 119.914 0.049 0.000 2.453 499 V HA -0.148 3.972 4.120 0.000 0.000 0.247 499 V C 1.698 177.827 176.094 0.057 0.000 1.048 499 V CA 2.345 64.683 62.300 0.062 0.000 1.049 499 V CB -0.460 31.402 31.823 0.065 0.000 0.672 499 V HN 0.342 nan 8.190 nan 0.000 0.457 500 T N 0.526 115.105 114.554 0.042 0.000 2.737 500 T HA -0.137 4.213 4.350 0.000 0.000 0.265 500 T C 1.961 176.680 174.700 0.033 0.000 1.038 500 T CA 1.954 64.076 62.100 0.036 0.000 1.144 500 T CB -0.377 68.508 68.868 0.028 0.000 0.866 500 T HN 0.584 nan 8.240 nan 0.000 0.434 501 R N 0.991 121.506 120.500 0.025 0.000 2.083 501 R HA -0.116 4.224 4.340 0.000 0.000 0.237 501 R C 2.536 178.840 176.300 0.007 0.000 1.137 501 R CA 1.891 57.996 56.100 0.008 0.000 0.951 501 R CB -0.394 29.906 30.300 -0.000 0.000 0.851 501 R HN 0.260 nan 8.270 nan 0.000 0.434 502 S N 0.610 116.340 115.700 0.050 0.000 2.356 502 S HA -0.139 4.332 4.470 0.000 0.000 0.223 502 S C 2.060 176.771 174.600 0.186 0.000 1.032 502 S CA 1.141 59.414 58.200 0.121 0.000 1.005 502 S CB -0.355 62.982 63.200 0.227 0.000 0.867 502 S HN 0.582 nan 8.310 nan 0.000 0.449 503 A N 1.630 124.533 122.820 0.138 0.000 1.873 503 A HA -0.144 4.176 4.320 0.000 0.000 0.218 503 A C 2.183 179.825 177.584 0.097 0.000 1.193 503 A CA 1.847 53.958 52.037 0.123 0.000 0.629 503 A CB -0.897 18.148 19.000 0.076 0.000 0.826 503 A HN 0.429 nan 8.150 nan 0.000 0.447 504 L N -0.486 120.766 121.223 0.049 0.000 2.093 504 L HA -0.168 4.173 4.340 0.000 0.000 0.208 504 L C 2.462 179.326 176.870 -0.010 0.000 1.085 504 L CA 2.315 57.167 54.840 0.021 0.000 0.755 504 L CB -0.599 41.463 42.059 0.006 0.000 0.904 504 L HN 0.518 nan 8.230 nan 0.000 0.435 505 Q N -1.873 117.887 119.800 -0.067 0.000 2.083 505 Q HA -0.172 4.168 4.340 0.000 0.000 0.198 505 Q C 2.148 178.020 176.000 -0.214 0.000 0.969 505 Q CA 1.760 57.458 55.803 -0.174 0.000 0.838 505 Q CB -0.265 28.297 28.738 -0.294 0.000 0.900 505 Q HN 0.513 nan 8.270 nan 0.000 0.436 506 Y N 0.408 120.712 120.300 0.006 0.000 2.200 506 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 506 Y C 2.396 178.299 175.900 0.005 0.000 1.137 506 Y CA 0.927 59.030 58.100 0.005 0.000 1.163 506 Y CB -0.721 37.743 38.460 0.006 0.000 0.988 506 Y HN 0.132 nan 8.280 nan 0.000 0.518 507 A N 0.136 123.049 122.820 0.154 0.000 1.892 507 A HA -0.205 4.115 4.320 0.000 0.000 0.218 507 A C 2.454 180.073 177.584 0.058 0.000 1.188 507 A CA 2.298 54.388 52.037 0.088 0.000 0.631 507 A CB -1.251 17.788 19.000 0.065 0.000 0.822 507 A HN 0.403 nan 8.150 nan 0.000 0.447 508 A N -1.164 121.676 122.820 0.032 0.000 1.970 508 A HA 0.028 4.348 4.320 0.000 0.000 0.216 508 A C 2.431 180.024 177.584 0.015 0.000 1.170 508 A CA 1.865 53.910 52.037 0.014 0.000 0.645 508 A CB -0.825 18.171 19.000 -0.007 0.000 0.816 508 A HN 0.623 nan 8.150 nan 0.000 0.447 509 S N -0.312 115.398 115.700 0.016 0.000 2.353 509 S HA -0.140 4.330 4.470 0.000 0.000 0.222 509 S C 1.879 176.508 174.600 0.049 0.000 1.035 509 S CA 1.941 60.157 58.200 0.026 0.000 1.025 509 S CB -0.454 62.766 63.200 0.033 0.000 0.902 509 S HN 0.285 nan 8.310 nan 0.000 0.440 510 V N 2.031 121.988 119.914 0.071 0.000 2.453 510 V HA 0.031 4.151 4.120 0.000 0.000 0.247 510 V C 2.899 179.016 176.094 0.039 0.000 1.048 510 V CA 1.427 63.762 62.300 0.058 0.000 1.049 510 V CB -1.291 30.570 31.823 0.064 0.000 0.672 510 V HN 0.615 nan 8.190 nan 0.000 0.457 511 A N 0.756 123.598 122.820 0.037 0.000 1.933 511 A HA -0.093 4.227 4.320 0.000 0.000 0.218 511 A C 2.391 179.988 177.584 0.022 0.000 1.175 511 A CA 1.925 53.978 52.037 0.027 0.000 0.628 511 A CB -1.092 17.922 19.000 0.024 0.000 0.814 511 A HN 0.519 nan 8.150 nan 0.000 0.444 512 G N -0.294 108.518 108.800 0.020 0.000 2.408 512 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 512 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 512 G C 1.541 176.451 174.900 0.017 0.000 1.150 512 G CA 0.920 46.029 45.100 0.015 0.000 0.776 512 G HN 0.431 nan 8.290 nan 0.000 0.542 513 L N -0.052 121.184 121.223 0.021 0.000 2.017 513 L HA -0.095 4.245 4.340 0.000 0.000 0.208 513 L C 3.141 180.023 176.870 0.020 0.000 1.073 513 L CA 1.265 56.117 54.840 0.021 0.000 0.745 513 L CB -0.383 41.690 42.059 0.024 0.000 0.894 513 L HN 0.227 nan 8.230 nan 0.000 0.432 514 M N -0.610 119.003 119.600 0.021 0.000 2.117 514 M HA -0.200 4.280 4.480 0.000 0.000 0.262 514 M C 2.291 178.602 176.300 0.019 0.000 1.065 514 M CA 1.793 57.106 55.300 0.021 0.000 1.114 514 M CB -0.460 32.153 32.600 0.022 0.000 1.361 514 M HN 0.209 nan 8.290 nan 0.000 0.408 515 I N 0.256 120.837 120.570 0.018 0.000 2.567 515 I HA -0.195 3.975 4.170 0.000 0.000 0.257 515 I C 1.669 177.796 176.117 0.017 0.000 1.184 515 I CA 1.300 62.610 61.300 0.016 0.000 1.451 515 I CB -0.444 37.565 38.000 0.014 0.000 1.089 515 I HN 0.403 nan 8.210 nan 0.000 0.441 516 T N -3.736 110.829 114.554 0.018 0.000 3.174 516 T HA 0.163 4.513 4.350 0.000 0.000 0.269 516 T C 0.561 175.274 174.700 0.021 0.000 1.017 516 T CA -0.293 61.818 62.100 0.019 0.000 0.899 516 T CB -0.322 68.556 68.868 0.017 0.000 1.077 516 T HN -0.084 nan 8.240 nan 0.000 0.552 517 T N 2.727 117.293 114.554 0.021 0.000 2.761 517 T HA 0.247 4.598 4.350 0.000 0.000 0.296 517 T C 0.721 175.436 174.700 0.025 0.000 0.934 517 T CA -0.297 61.815 62.100 0.019 0.000 1.091 517 T CB 1.214 70.091 68.868 0.016 0.000 0.896 517 T HN 0.078 nan 8.240 nan 0.000 0.515 518 E N 0.828 121.048 120.200 0.032 0.000 2.447 518 E HA 0.171 4.521 4.350 0.000 0.000 0.204 518 E C 0.143 176.764 176.600 0.034 0.000 0.977 518 E CA 0.058 56.494 56.400 0.061 0.000 0.950 518 E CB 0.484 30.246 29.700 0.102 0.000 0.975 518 E HN 0.606 nan 8.360 nan 0.000 0.496 519 C N 0.385 119.657 119.300 -0.047 0.000 2.880 519 C HA 0.696 5.157 4.460 0.000 0.000 0.320 519 C C -1.374 173.526 174.990 -0.150 0.000 1.176 519 C CA -0.709 58.173 59.018 -0.227 0.000 1.390 519 C CB 0.308 27.846 27.740 -0.337 0.000 1.846 519 C HN 0.134 nan 8.230 nan 0.000 0.478 520 M N 5.229 124.740 119.600 -0.148 0.000 2.326 520 M HA 0.586 5.066 4.480 0.000 0.000 0.306 520 M C -1.052 175.305 176.300 0.094 0.000 1.054 520 M CA -0.581 54.747 55.300 0.046 0.000 0.922 520 M CB 2.066 34.818 32.600 0.253 0.000 1.632 520 M HN 0.386 nan 8.290 nan 0.000 0.436 521 V N 1.292 121.214 119.914 0.014 0.000 2.495 521 V HA 0.805 4.925 4.120 0.000 0.000 0.298 521 V C -0.252 175.762 176.094 -0.134 0.000 1.031 521 V CA -0.397 61.889 62.300 -0.024 0.000 0.871 521 V CB 1.926 33.725 31.823 -0.041 0.000 0.988 521 V HN 0.955 nan 8.190 nan 0.000 0.432 522 T N 1.756 116.180 114.554 -0.217 0.000 2.821 522 T HA 0.361 4.711 4.350 0.000 0.000 0.306 522 T C -1.470 173.104 174.700 -0.210 0.000 1.313 522 T CA -0.611 61.301 62.100 -0.313 0.000 1.012 522 T CB 1.808 70.287 68.868 -0.649 0.000 1.298 522 T HN 0.651 nan 8.240 nan 0.000 0.502 523 D N 2.060 122.360 120.400 -0.167 0.000 2.443 523 D HA 0.250 4.890 4.640 0.000 0.000 0.239 523 D C 0.131 176.375 176.300 -0.093 0.000 1.136 523 D CA -0.075 53.864 54.000 -0.102 0.000 0.879 523 D CB 0.356 41.108 40.800 -0.081 0.000 1.195 523 D HN 0.251 nan 8.370 nan 0.000 0.443 524 L N 4.159 125.358 121.223 -0.040 0.000 2.453 524 L HA 0.171 4.511 4.340 0.000 0.000 0.272 524 L C -1.888 174.971 176.870 -0.017 0.000 1.182 524 L CA -1.418 53.418 54.840 -0.008 0.000 0.858 524 L CB -0.094 41.971 42.059 0.010 0.000 1.120 524 L HN 0.270 nan 8.230 nan 0.000 0.474 525 P HA 0.160 nan 4.420 nan 0.000 0.263 525 P C -0.796 176.503 177.300 -0.002 0.000 1.276 525 P CA 0.254 63.350 63.100 -0.007 0.000 0.986 525 P CB 0.214 31.920 31.700 0.010 0.000 1.105 526 K N 0.000 120.395 120.400 -0.008 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 526 K CB 0.000 32.501 32.500 0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543