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_L 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 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 A N 1.822 124.644 122.820 0.003 0.000 2.561 3 A HA 0.495 4.815 4.320 0.000 0.000 0.234 3 A C 0.206 177.795 177.584 0.008 0.000 1.055 3 A CA 0.480 52.523 52.037 0.010 0.000 0.756 3 A CB -0.066 18.943 19.000 0.015 0.000 0.986 3 A HN 0.604 nan 8.150 nan 0.000 0.505 4 K N 1.633 122.043 120.400 0.018 0.000 2.156 4 K HA 0.362 4.682 4.320 0.000 0.000 0.254 4 K C -1.030 175.603 176.600 0.055 0.000 0.950 4 K CA -0.713 55.585 56.287 0.019 0.000 0.849 4 K CB 1.583 34.092 32.500 0.016 0.000 1.100 4 K HN 0.734 nan 8.250 nan 0.000 0.434 5 D N 1.328 121.775 120.400 0.078 0.000 2.225 5 D HA 0.306 4.946 4.640 0.000 0.000 0.248 5 D C -1.096 175.361 176.300 0.261 0.000 1.096 5 D CA -0.485 53.629 54.000 0.190 0.000 0.863 5 D CB 1.132 42.105 40.800 0.289 0.000 1.156 5 D HN 0.037 nan 8.370 nan 0.000 0.450 6 V N 4.385 124.417 119.914 0.197 0.000 2.483 6 V HA 0.421 4.541 4.120 0.000 0.000 0.297 6 V C 0.093 176.161 176.094 -0.043 0.000 1.027 6 V CA -0.791 61.553 62.300 0.072 0.000 0.855 6 V CB 1.806 33.649 31.823 0.034 0.000 0.995 6 V HN 0.395 nan 8.190 nan 0.000 0.424 7 K N 3.528 123.788 120.400 -0.234 0.000 2.385 7 K HA 0.790 5.110 4.320 0.000 0.000 0.248 7 K C -1.641 174.685 176.600 -0.456 0.000 0.955 7 K CA -0.568 55.530 56.287 -0.316 0.000 0.816 7 K CB 2.629 34.768 32.500 -0.601 0.000 1.250 7 K HN 0.460 nan 8.250 nan 0.000 0.434 8 F N -0.300 119.604 119.950 -0.078 0.000 2.593 8 F HA 0.429 4.956 4.527 -0.000 0.000 0.320 8 F C 1.119 176.891 175.800 -0.047 0.000 1.060 8 F CA 0.025 58.002 58.000 -0.038 0.000 0.940 8 F CB 1.824 40.809 39.000 -0.025 0.000 1.268 8 F HN 0.811 nan 8.300 nan 0.000 0.475 9 G N 1.823 110.719 108.800 0.159 0.000 2.627 9 G HA2 -0.403 3.557 3.960 0.000 0.000 0.312 9 G HA3 -0.403 3.557 3.960 0.000 0.000 0.312 9 G C 1.154 176.076 174.900 0.036 0.000 1.299 9 G CA 0.736 45.889 45.100 0.089 0.000 0.989 9 G HN 0.707 nan 8.290 nan 0.000 0.547 10 N N 0.699 119.414 118.700 0.025 0.000 2.094 10 N HA -0.150 4.590 4.740 0.000 0.000 0.191 10 N C 1.799 177.299 175.510 -0.017 0.000 1.023 10 N CA 2.048 55.100 53.050 0.004 0.000 0.857 10 N CB -0.404 38.084 38.487 0.003 0.000 1.013 10 N HN 0.541 nan 8.380 nan 0.000 0.426 11 D N 0.499 120.884 120.400 -0.026 0.000 2.133 11 D HA -0.120 4.520 4.640 0.000 0.000 0.195 11 D C 1.777 177.998 176.300 -0.132 0.000 0.997 11 D CA 1.174 55.128 54.000 -0.077 0.000 0.840 11 D CB -0.309 40.440 40.800 -0.086 0.000 0.947 11 D HN 0.328 nan 8.370 nan 0.000 0.452 12 A N 0.508 123.258 122.820 -0.117 0.000 1.872 12 A HA 0.070 4.390 4.320 0.000 0.000 0.214 12 A C 2.399 179.958 177.584 -0.042 0.000 1.187 12 A CA 1.891 53.855 52.037 -0.122 0.000 0.614 12 A CB -1.069 17.875 19.000 -0.093 0.000 0.826 12 A HN 0.288 nan 8.150 nan 0.000 0.442 13 G N 0.027 108.815 108.800 -0.020 0.000 2.476 13 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 13 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 13 G C 1.686 176.585 174.900 -0.003 0.000 1.164 13 G CA 2.188 47.286 45.100 -0.002 0.000 0.768 13 G HN 1.108 nan 8.290 nan 0.000 0.560 14 V N -0.684 119.221 119.914 -0.015 0.000 2.515 14 V HA -0.051 4.069 4.120 0.000 0.000 0.250 14 V C 2.475 178.568 176.094 -0.002 0.000 1.058 14 V CA 2.283 64.577 62.300 -0.010 0.000 1.064 14 V CB -0.383 31.431 31.823 -0.014 0.000 0.675 14 V HN 0.160 nan 8.190 nan 0.000 0.461 15 K N 0.041 120.435 120.400 -0.009 0.000 2.026 15 K HA -0.021 4.299 4.320 0.000 0.000 0.208 15 K C 2.239 178.872 176.600 0.055 0.000 1.048 15 K CA 2.083 58.388 56.287 0.031 0.000 0.929 15 K CB -0.556 31.973 32.500 0.048 0.000 0.713 15 K HN 0.514 nan 8.250 nan 0.000 0.439 16 M N 0.397 120.026 119.600 0.049 0.000 2.175 16 M HA -0.152 4.328 4.480 0.000 0.000 0.264 16 M C 2.197 178.516 176.300 0.031 0.000 1.063 16 M CA 1.010 56.338 55.300 0.048 0.000 1.119 16 M CB -0.226 32.398 32.600 0.040 0.000 1.377 16 M HN 0.023 nan 8.290 nan 0.000 0.415 17 L N 0.374 121.611 121.223 0.023 0.000 2.093 17 L HA -0.166 4.174 4.340 0.000 0.000 0.208 17 L C 2.424 179.304 176.870 0.018 0.000 1.085 17 L CA 1.835 56.685 54.840 0.017 0.000 0.755 17 L CB -0.596 41.470 42.059 0.012 0.000 0.904 17 L HN 0.140 nan 8.230 nan 0.000 0.435 18 R N -0.082 120.430 120.500 0.020 0.000 2.075 18 R HA -0.015 4.325 4.340 0.000 0.000 0.232 18 R C 2.170 178.482 176.300 0.021 0.000 1.126 18 R CA 1.749 57.860 56.100 0.019 0.000 0.963 18 R CB -1.405 28.907 30.300 0.020 0.000 0.858 18 R HN 0.385 nan 8.270 nan 0.000 0.435 19 G N 0.101 108.918 108.800 0.027 0.000 2.422 19 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 19 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 19 G C 1.465 176.375 174.900 0.017 0.000 1.140 19 G CA 0.866 45.980 45.100 0.023 0.000 0.775 19 G HN 0.330 nan 8.290 nan 0.000 0.545 20 V N 0.883 120.808 119.914 0.017 0.000 2.427 20 V HA -0.142 3.978 4.120 0.000 0.000 0.248 20 V C 2.258 178.359 176.094 0.011 0.000 1.051 20 V CA 2.442 64.750 62.300 0.014 0.000 1.048 20 V CB -0.484 31.348 31.823 0.015 0.000 0.666 20 V HN 0.256 nan 8.190 nan 0.000 0.456 21 N N 0.473 119.180 118.700 0.011 0.000 2.188 21 N HA -0.089 4.651 4.740 0.000 0.000 0.184 21 N C 1.774 177.288 175.510 0.007 0.000 1.018 21 N CA 1.748 54.803 53.050 0.009 0.000 0.858 21 N CB -0.479 38.014 38.487 0.009 0.000 0.989 21 N HN 0.503 nan 8.380 nan 0.000 0.426 22 V N 1.342 121.260 119.914 0.008 0.000 2.427 22 V HA -0.139 3.981 4.120 0.000 0.000 0.248 22 V C 2.322 178.418 176.094 0.003 0.000 1.051 22 V CA 0.926 63.229 62.300 0.005 0.000 1.048 22 V CB -0.430 31.396 31.823 0.006 0.000 0.666 22 V HN 0.202 nan 8.190 nan 0.000 0.456 23 L N 0.614 121.840 121.223 0.004 0.000 2.072 23 L HA 0.007 4.347 4.340 0.000 0.000 0.205 23 L C 2.339 179.210 176.870 0.002 0.000 1.079 23 L CA 2.285 57.126 54.840 0.001 0.000 0.752 23 L CB -0.614 41.446 42.059 0.001 0.000 0.906 23 L HN 0.177 nan 8.230 nan 0.000 0.436 24 A N -0.798 122.025 122.820 0.004 0.000 1.930 24 A HA -0.121 4.199 4.320 0.000 0.000 0.215 24 A C 1.913 179.500 177.584 0.004 0.000 1.176 24 A CA 1.365 53.405 52.037 0.005 0.000 0.632 24 A CB -0.710 18.294 19.000 0.008 0.000 0.819 24 A HN 0.503 nan 8.150 nan 0.000 0.445 25 D N 0.493 120.895 120.400 0.004 0.000 2.182 25 D HA -0.079 4.561 4.640 0.000 0.000 0.201 25 D C 2.090 178.390 176.300 0.001 0.000 0.986 25 D CA 1.484 55.485 54.000 0.003 0.000 0.847 25 D CB -0.302 40.500 40.800 0.003 0.000 0.942 25 D HN 0.442 nan 8.370 nan 0.000 0.467 26 A N 0.262 123.082 122.820 0.000 0.000 1.897 26 A HA -0.056 4.264 4.320 0.000 0.000 0.215 26 A C 2.468 180.051 177.584 -0.001 0.000 1.181 26 A CA 0.774 52.810 52.037 -0.001 0.000 0.620 26 A CB -0.489 18.509 19.000 -0.002 0.000 0.821 26 A HN 0.140 nan 8.150 nan 0.000 0.443 27 V N 1.261 121.174 119.914 -0.001 0.000 2.453 27 V HA -0.205 3.915 4.120 0.000 0.000 0.247 27 V C 2.517 178.612 176.094 0.000 0.000 1.048 27 V CA 2.149 64.448 62.300 -0.001 0.000 1.049 27 V CB -0.565 31.258 31.823 -0.001 0.000 0.672 27 V HN 0.831 nan 8.190 nan 0.000 0.457 28 K N 1.228 121.629 120.400 0.002 0.000 2.366 28 K HA -0.045 4.275 4.320 0.000 0.000 0.198 28 K C 1.782 178.384 176.600 0.003 0.000 1.044 28 K CA 1.489 57.778 56.287 0.004 0.000 0.973 28 K CB -0.377 32.127 32.500 0.005 0.000 0.767 28 K HN 0.468 nan 8.250 nan 0.000 0.475 29 V N 0.136 120.051 119.914 0.002 0.000 2.913 29 V HA -0.127 3.993 4.120 0.000 0.000 0.260 29 V C 1.977 178.072 176.094 0.001 0.000 1.098 29 V CA 1.708 64.009 62.300 0.001 0.000 1.121 29 V CB -1.208 30.615 31.823 0.000 0.000 0.714 29 V HN 0.506 nan 8.190 nan 0.000 0.487 30 T N -2.033 112.521 114.554 0.000 0.000 3.144 30 T HA 0.313 4.663 4.350 0.000 0.000 0.249 30 T C 0.388 175.088 174.700 0.000 0.000 1.089 30 T CA -0.139 61.961 62.100 -0.001 0.000 0.989 30 T CB -0.173 68.693 68.868 -0.003 0.000 0.992 30 T HN 0.378 nan 8.240 nan 0.000 0.540 31 L N 2.458 123.683 121.223 0.003 0.000 2.319 31 L HA 0.626 4.966 4.340 0.000 0.000 0.280 31 L C 0.652 177.526 176.870 0.006 0.000 1.099 31 L CA 1.286 56.129 54.840 0.005 0.000 0.828 31 L CB -0.282 41.782 42.059 0.008 0.000 1.150 31 L HN 0.623 nan 8.230 nan 0.000 0.442 32 G N 4.688 113.491 108.800 0.005 0.000 2.685 32 G HA2 -0.166 3.794 3.960 0.000 0.000 0.387 32 G HA3 -0.166 3.794 3.960 0.000 0.000 0.387 32 G C -1.993 172.907 174.900 -0.001 0.000 1.324 32 G CA -0.318 44.785 45.100 0.004 0.000 0.878 32 G HN 0.550 nan 8.290 nan 0.000 0.527 33 P HA -0.001 nan 4.420 nan 0.000 0.218 33 P C 0.944 178.238 177.300 -0.010 0.000 1.148 33 P CA 1.329 64.421 63.100 -0.014 0.000 0.822 33 P CB 0.085 31.769 31.700 -0.027 0.000 0.784 34 K N 0.357 120.755 120.400 -0.002 0.000 2.675 34 K HA 0.257 4.577 4.320 0.000 0.000 0.213 34 K C 0.990 177.591 176.600 0.002 0.000 1.074 34 K CA -0.218 56.069 56.287 0.000 0.000 1.172 34 K CB 0.049 32.554 32.500 0.008 0.000 0.927 34 K HN 0.051 nan 8.250 nan 0.000 0.471 35 G N 1.570 110.371 108.800 0.001 0.000 2.484 35 G HA2 -0.004 3.956 3.960 0.000 0.000 0.235 35 G HA3 -0.004 3.956 3.960 0.000 0.000 0.235 35 G C 0.220 175.119 174.900 -0.001 0.000 1.282 35 G CA -0.301 44.799 45.100 0.001 0.000 0.857 35 G HN 0.104 nan 8.290 nan 0.000 0.571 36 R N 0.882 121.382 120.500 -0.000 0.000 2.546 36 R HA 0.199 4.539 4.340 0.000 0.000 0.266 36 R C 0.248 176.546 176.300 -0.002 0.000 1.086 36 R CA -0.726 55.373 56.100 -0.001 0.000 1.160 36 R CB 0.364 30.664 30.300 -0.001 0.000 1.138 36 R HN 0.664 nan 8.270 nan 0.000 0.567 37 N N -0.939 117.759 118.700 -0.003 0.000 2.530 37 N HA 0.279 5.020 4.740 0.000 0.000 0.277 37 N C -0.878 174.630 175.510 -0.004 0.000 1.168 37 N CA -0.381 52.667 53.050 -0.004 0.000 0.979 37 N CB 1.175 39.660 38.487 -0.004 0.000 1.141 37 N HN 0.078 nan 8.380 nan 0.000 0.459 38 V N 1.850 121.761 119.914 -0.004 0.000 2.555 38 V HA 0.357 4.477 4.120 0.000 0.000 0.302 38 V C -0.346 175.746 176.094 -0.005 0.000 1.038 38 V CA -0.796 61.501 62.300 -0.004 0.000 0.887 38 V CB 1.869 33.689 31.823 -0.005 0.000 0.991 38 V HN 0.320 nan 8.190 nan 0.000 0.434 39 V N 6.245 126.156 119.914 -0.005 0.000 2.394 39 V HA 0.483 4.604 4.120 0.000 0.000 0.282 39 V C -0.279 175.811 176.094 -0.006 0.000 1.031 39 V CA -0.423 61.874 62.300 -0.005 0.000 0.881 39 V CB 1.383 33.203 31.823 -0.006 0.000 0.982 39 V HN 0.620 nan 8.190 nan 0.000 0.451 40 L N 3.769 124.989 121.223 -0.006 0.000 2.319 40 L HA 0.519 4.859 4.340 0.000 0.000 0.281 40 L C -0.135 176.731 176.870 -0.007 0.000 1.005 40 L CA -0.628 54.208 54.840 -0.007 0.000 0.828 40 L CB 1.591 43.646 42.059 -0.006 0.000 1.227 40 L HN 0.487 nan 8.230 nan 0.000 0.415 41 D N 3.432 123.825 120.400 -0.012 0.000 2.423 41 D HA 0.176 4.816 4.640 0.000 0.000 0.238 41 D C -0.433 175.858 176.300 -0.014 0.000 1.142 41 D CA 0.491 54.480 54.000 -0.018 0.000 0.884 41 D CB 0.973 41.757 40.800 -0.027 0.000 1.199 41 D HN 0.365 nan 8.370 nan 0.000 0.438 42 K N 0.223 120.614 120.400 -0.015 0.000 2.385 42 K HA 0.194 4.514 4.320 0.000 0.000 0.248 42 K C 0.824 177.399 176.600 -0.040 0.000 0.955 42 K CA -0.574 55.713 56.287 -0.001 0.000 0.816 42 K CB 1.747 34.265 32.500 0.029 0.000 1.250 42 K HN 0.377 nan 8.250 nan 0.000 0.434 43 S N 0.953 116.623 115.700 -0.050 0.000 2.481 43 S HA 0.053 4.523 4.470 0.000 0.000 0.231 43 S C 0.227 174.538 174.600 -0.483 0.000 0.996 43 S CA 0.467 58.517 58.200 -0.251 0.000 0.942 43 S CB -0.124 62.945 63.200 -0.218 0.000 0.768 43 S HN 0.395 nan 8.310 nan 0.000 0.520 44 F N 0.610 120.557 119.950 -0.004 0.000 2.569 44 F HA 0.646 5.173 4.527 0.000 0.000 0.312 44 F C 0.941 176.738 175.800 -0.004 0.000 1.109 44 F CA -0.068 57.930 58.000 -0.004 0.000 0.919 44 F CB 1.672 40.669 39.000 -0.004 0.000 1.211 44 F HN 0.337 nan 8.300 nan 0.000 0.446 45 G N 1.203 110.101 108.800 0.163 0.000 2.645 45 G HA2 0.138 4.098 3.960 0.000 0.000 0.246 45 G HA3 0.138 4.098 3.960 0.000 0.000 0.246 45 G C -0.426 174.503 174.900 0.048 0.000 1.322 45 G CA -0.557 44.598 45.100 0.093 0.000 0.898 45 G HN 1.286 nan 8.290 nan 0.000 0.573 46 A N 1.400 124.242 122.820 0.036 0.000 2.425 46 A HA 0.671 4.991 4.320 0.000 0.000 0.249 46 A C -0.953 176.641 177.584 0.017 0.000 1.084 46 A CA 0.090 52.139 52.037 0.020 0.000 0.781 46 A CB -0.138 18.872 19.000 0.016 0.000 1.019 46 A HN 0.854 nan 8.150 nan 0.000 0.490 47 P HA 0.200 nan 4.420 nan 0.000 0.272 47 P C -0.230 177.073 177.300 0.005 0.000 1.230 47 P CA -0.066 63.037 63.100 0.004 0.000 0.788 47 P CB 0.242 31.940 31.700 -0.003 0.000 0.949 48 T N 2.068 116.625 114.554 0.004 0.000 2.832 48 T HA 0.377 4.727 4.350 0.000 0.000 0.296 48 T C 0.447 175.147 174.700 -0.001 0.000 0.968 48 T CA 0.009 62.111 62.100 0.003 0.000 1.107 48 T CB -0.186 68.683 68.868 0.002 0.000 0.916 48 T HN 0.192 nan 8.240 nan 0.000 0.517 49 I N 2.894 123.463 120.570 -0.001 0.000 2.362 49 I HA 0.456 4.626 4.170 0.000 0.000 0.289 49 I C 0.407 176.522 176.117 -0.004 0.000 0.994 49 I CA -0.476 60.822 61.300 -0.003 0.000 1.158 49 I CB 1.775 39.774 38.000 -0.002 0.000 1.315 49 I HN 0.515 nan 8.210 nan 0.000 0.451 50 T N 4.597 119.148 114.554 -0.005 0.000 2.883 50 T HA 0.419 4.769 4.350 0.000 0.000 0.301 50 T C -0.216 174.480 174.700 -0.007 0.000 1.158 50 T CA -0.609 61.487 62.100 -0.006 0.000 1.007 50 T CB 1.631 70.495 68.868 -0.007 0.000 1.186 50 T HN 0.647 nan 8.240 nan 0.000 0.499 51 K N 1.862 122.258 120.400 -0.008 0.000 2.564 51 K HA 0.232 4.552 4.320 0.000 0.000 0.205 51 K C -0.835 175.760 176.600 -0.009 0.000 1.053 51 K CA -0.264 56.019 56.287 -0.007 0.000 1.072 51 K CB 0.490 32.986 32.500 -0.007 0.000 0.822 51 K HN 0.494 nan 8.250 nan 0.000 0.497 52 D N -0.430 119.964 120.400 -0.010 0.000 2.441 52 D HA 0.159 4.799 4.640 0.000 0.000 0.231 52 D C 1.234 177.527 176.300 -0.013 0.000 1.073 52 D CA -0.448 53.544 54.000 -0.013 0.000 0.850 52 D CB 1.329 42.120 40.800 -0.017 0.000 1.062 52 D HN 0.130 nan 8.370 nan 0.000 0.524 53 G N 2.312 111.105 108.800 -0.011 0.000 2.507 53 G HA2 -0.257 3.703 3.960 0.000 0.000 0.221 53 G HA3 -0.257 3.703 3.960 0.000 0.000 0.221 53 G C 1.390 176.281 174.900 -0.013 0.000 1.119 53 G CA 0.879 45.974 45.100 -0.010 0.000 0.751 53 G HN 0.479 nan 8.290 nan 0.000 0.574 54 V N 0.760 120.663 119.914 -0.018 0.000 2.379 54 V HA -0.147 3.973 4.120 0.000 0.000 0.245 54 V C 3.065 179.147 176.094 -0.019 0.000 1.044 54 V CA 2.082 64.369 62.300 -0.021 0.000 1.036 54 V CB -0.380 31.427 31.823 -0.027 0.000 0.664 54 V HN 0.376 nan 8.190 nan 0.000 0.453 55 S N 0.031 115.720 115.700 -0.018 0.000 2.383 55 S HA -0.184 4.286 4.470 0.000 0.000 0.229 55 S C 1.994 176.586 174.600 -0.013 0.000 1.030 55 S CA 1.598 59.789 58.200 -0.015 0.000 1.002 55 S CB -0.240 62.952 63.200 -0.013 0.000 0.829 55 S HN 0.400 nan 8.310 nan 0.000 0.467 56 V N 1.827 121.734 119.914 -0.012 0.000 2.307 56 V HA -0.156 3.964 4.120 0.000 0.000 0.245 56 V C 2.656 178.743 176.094 -0.011 0.000 1.045 56 V CA 1.675 63.969 62.300 -0.010 0.000 1.024 56 V CB -1.214 30.604 31.823 -0.008 0.000 0.651 56 V HN 0.543 nan 8.190 nan 0.000 0.449 57 A N -0.212 122.600 122.820 -0.013 0.000 1.972 57 A HA -0.203 4.117 4.320 0.000 0.000 0.219 57 A C 2.338 179.912 177.584 -0.016 0.000 1.169 57 A CA 1.486 53.515 52.037 -0.014 0.000 0.635 57 A CB -0.523 18.468 19.000 -0.015 0.000 0.810 57 A HN 0.477 nan 8.150 nan 0.000 0.446 58 R N -0.474 120.015 120.500 -0.018 0.000 2.200 58 R HA -0.101 4.239 4.340 0.000 0.000 0.234 58 R C 1.230 177.520 176.300 -0.016 0.000 1.127 58 R CA 1.234 57.322 56.100 -0.019 0.000 0.989 58 R CB -0.095 30.193 30.300 -0.020 0.000 0.869 58 R HN 0.480 nan 8.270 nan 0.000 0.459 59 E N 0.101 120.293 120.200 -0.013 0.000 2.400 59 E HA 0.055 4.405 4.350 0.000 0.000 0.195 59 E C 0.392 176.985 176.600 -0.012 0.000 1.012 59 E CA 0.167 56.560 56.400 -0.012 0.000 0.875 59 E CB 0.347 30.041 29.700 -0.010 0.000 0.859 59 E HN 0.134 nan 8.360 nan 0.000 0.498 60 I N 2.457 123.020 120.570 -0.012 0.000 2.406 60 I HA 0.110 4.280 4.170 0.000 0.000 0.293 60 I C 0.385 176.495 176.117 -0.012 0.000 1.101 60 I CA 0.292 61.586 61.300 -0.011 0.000 1.334 60 I CB -0.175 37.820 38.000 -0.009 0.000 1.421 60 I HN -0.049 nan 8.210 nan 0.000 0.513 61 E N 7.282 127.475 120.200 -0.012 0.000 2.292 61 E HA 0.599 4.949 4.350 0.000 0.000 0.272 61 E C -1.646 174.947 176.600 -0.012 0.000 0.881 61 E CA -0.647 55.745 56.400 -0.014 0.000 0.754 61 E CB 2.181 31.871 29.700 -0.017 0.000 1.201 61 E HN 0.447 nan 8.360 nan 0.000 0.425 62 L N 3.176 124.392 121.223 -0.011 0.000 2.322 62 L HA 0.387 4.727 4.340 0.000 0.000 0.269 62 L C 1.385 178.250 176.870 -0.008 0.000 1.012 62 L CA -0.577 54.260 54.840 -0.006 0.000 0.815 62 L CB 1.682 43.742 42.059 0.002 0.000 1.295 62 L HN 0.755 nan 8.230 nan 0.000 0.438 63 E N 0.589 120.788 120.200 -0.002 0.000 2.016 63 E HA -0.159 4.191 4.350 0.000 0.000 0.190 63 E C 0.439 177.040 176.600 0.002 0.000 0.985 63 E CA 0.476 56.875 56.400 -0.003 0.000 0.802 63 E CB 0.218 29.919 29.700 0.002 0.000 0.762 63 E HN 0.677 nan 8.360 nan 0.000 0.448 64 D N 0.812 121.225 120.400 0.021 0.000 2.487 64 D HA -0.089 4.551 4.640 0.000 0.000 0.243 64 D C 0.624 176.936 176.300 0.020 0.000 1.154 64 D CA 0.251 54.279 54.000 0.048 0.000 0.876 64 D CB 0.913 41.761 40.800 0.079 0.000 1.161 64 D HN 0.100 nan 8.370 nan 0.000 0.478 65 K N 3.617 123.999 120.400 -0.031 0.000 2.217 65 K HA -0.108 4.212 4.320 0.000 0.000 0.202 65 K C 1.863 178.320 176.600 -0.239 0.000 1.051 65 K CA 0.801 56.984 56.287 -0.173 0.000 0.952 65 K CB -0.076 32.240 32.500 -0.307 0.000 0.736 65 K HN 0.465 nan 8.250 nan 0.000 0.453 66 F N 2.077 122.016 119.950 -0.018 0.000 2.149 66 F HA -0.028 4.499 4.527 -0.000 0.000 0.294 66 F C 2.331 178.121 175.800 -0.017 0.000 1.095 66 F CA 0.936 58.923 58.000 -0.022 0.000 1.276 66 F CB -0.370 38.616 39.000 -0.023 0.000 1.023 66 F HN 0.029 nan 8.300 nan 0.000 0.480 67 E N 0.111 120.414 120.200 0.171 0.000 2.118 67 E HA -0.283 4.067 4.350 0.000 0.000 0.195 67 E C 1.712 178.336 176.600 0.041 0.000 0.992 67 E CA 1.498 57.948 56.400 0.084 0.000 0.804 67 E CB -0.423 29.315 29.700 0.063 0.000 0.741 67 E HN 0.337 nan 8.360 nan 0.000 0.458 68 N N 0.551 119.260 118.700 0.015 0.000 2.188 68 N HA -0.120 4.620 4.740 0.000 0.000 0.184 68 N C 1.728 177.227 175.510 -0.019 0.000 1.018 68 N CA 1.060 54.102 53.050 -0.012 0.000 0.858 68 N CB 0.028 38.494 38.487 -0.035 0.000 0.989 68 N HN 0.070 nan 8.380 nan 0.000 0.426 69 M N -0.666 118.918 119.600 -0.027 0.000 2.086 69 M HA -0.029 4.451 4.480 0.000 0.000 0.261 69 M C 2.190 178.492 176.300 0.004 0.000 1.067 69 M CA 1.749 57.035 55.300 -0.023 0.000 1.116 69 M CB -0.629 31.950 32.600 -0.035 0.000 1.348 69 M HN 0.310 nan 8.290 nan 0.000 0.407 70 G N -0.100 108.716 108.800 0.027 0.000 2.440 70 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 70 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 70 G C 1.618 176.527 174.900 0.014 0.000 1.154 70 G CA 1.090 46.205 45.100 0.026 0.000 0.767 70 G HN 0.552 nan 8.290 nan 0.000 0.552 71 A N 0.126 122.952 122.820 0.009 0.000 1.877 71 A HA -0.091 4.229 4.320 0.000 0.000 0.216 71 A C 2.415 179.996 177.584 -0.004 0.000 1.186 71 A CA 2.027 54.065 52.037 0.002 0.000 0.620 71 A CB -0.369 18.630 19.000 -0.001 0.000 0.822 71 A HN 0.323 nan 8.150 nan 0.000 0.443 72 Q N -0.672 119.123 119.800 -0.010 0.000 2.167 72 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 72 Q C 2.113 178.105 176.000 -0.013 0.000 0.970 72 Q CA 1.342 57.136 55.803 -0.016 0.000 0.855 72 Q CB -0.527 28.197 28.738 -0.023 0.000 0.911 72 Q HN 0.783 nan 8.270 nan 0.000 0.438 73 M N -0.432 119.164 119.600 -0.006 0.000 2.077 73 M HA -0.123 4.357 4.480 0.000 0.000 0.261 73 M C 2.278 178.579 176.300 0.002 0.000 1.070 73 M CA 1.222 56.521 55.300 -0.001 0.000 1.125 73 M CB -0.427 32.177 32.600 0.007 0.000 1.339 73 M HN 0.086 nan 8.290 nan 0.000 0.409 74 V N 0.303 120.220 119.914 0.006 0.000 2.548 74 V HA -0.211 3.909 4.120 0.000 0.000 0.249 74 V C 1.926 178.019 176.094 -0.001 0.000 1.055 74 V CA 1.818 64.124 62.300 0.009 0.000 1.065 74 V CB -0.458 31.373 31.823 0.013 0.000 0.681 74 V HN 0.409 nan 8.190 nan 0.000 0.462 75 K N -0.229 120.165 120.400 -0.009 0.000 2.362 75 K HA -0.172 4.148 4.320 0.000 0.000 0.202 75 K C 1.970 178.550 176.600 -0.032 0.000 1.045 75 K CA 1.424 57.700 56.287 -0.020 0.000 0.936 75 K CB -0.054 32.432 32.500 -0.022 0.000 0.747 75 K HN 0.454 nan 8.250 nan 0.000 0.467 76 E N -0.012 120.170 120.200 -0.029 0.000 2.358 76 E HA -0.079 4.271 4.350 0.000 0.000 0.195 76 E C 1.756 178.309 176.600 -0.077 0.000 1.010 76 E CA 0.428 56.798 56.400 -0.051 0.000 0.856 76 E CB 0.219 29.901 29.700 -0.029 0.000 0.795 76 E HN 0.079 nan 8.360 nan 0.000 0.504 77 V N 1.357 121.250 119.914 -0.034 0.000 2.229 77 V HA -0.256 3.864 4.120 0.000 0.000 0.243 77 V C 2.461 178.513 176.094 -0.070 0.000 1.042 77 V CA 1.859 64.148 62.300 -0.018 0.000 1.000 77 V CB -0.983 30.865 31.823 0.040 0.000 0.637 77 V HN 0.247 nan 8.190 nan 0.000 0.446 78 A N 0.886 123.681 122.820 -0.042 0.000 1.881 78 A HA -0.334 3.986 4.320 0.000 0.000 0.219 78 A C 2.594 180.121 177.584 -0.094 0.000 1.215 78 A CA 3.435 55.443 52.037 -0.048 0.000 0.648 78 A CB -1.245 17.735 19.000 -0.033 0.000 0.832 78 A HN 0.734 nan 8.150 nan 0.000 0.455 79 S N -0.412 115.225 115.700 -0.104 0.000 2.382 79 S HA -0.189 4.281 4.470 0.000 0.000 0.228 79 S C 1.865 176.350 174.600 -0.193 0.000 1.027 79 S CA 1.651 59.781 58.200 -0.117 0.000 0.991 79 S CB -0.356 62.792 63.200 -0.088 0.000 0.823 79 S HN 0.586 nan 8.310 nan 0.000 0.469 80 K N 1.643 121.846 120.400 -0.327 0.000 2.026 80 K HA 0.147 4.467 4.320 0.000 0.000 0.208 80 K C 2.593 178.795 176.600 -0.663 0.000 1.048 80 K CA 1.187 57.104 56.287 -0.617 0.000 0.929 80 K CB -0.657 31.175 32.500 -1.113 0.000 0.713 80 K HN 0.480 nan 8.250 nan 0.000 0.439 81 A N 1.701 124.211 122.820 -0.517 0.000 1.908 81 A HA -0.280 4.040 4.320 0.000 0.000 0.218 81 A C 2.001 179.562 177.584 -0.040 0.000 1.181 81 A CA 2.173 54.151 52.037 -0.097 0.000 0.627 81 A CB -0.752 18.279 19.000 0.052 0.000 0.818 81 A HN 0.318 nan 8.150 nan 0.000 0.445 82 N N 0.216 118.873 118.700 -0.073 0.000 2.080 82 N HA -0.142 4.598 4.740 0.000 0.000 0.189 82 N C 1.176 176.675 175.510 -0.019 0.000 1.036 82 N CA 1.825 54.853 53.050 -0.035 0.000 0.846 82 N CB -0.406 38.051 38.487 -0.050 0.000 1.015 82 N HN 0.380 nan 8.380 nan 0.000 0.423 83 D N -0.091 120.276 120.400 -0.055 0.000 2.158 83 D HA -0.125 4.515 4.640 0.000 0.000 0.197 83 D C 1.623 177.927 176.300 0.008 0.000 0.995 83 D CA 1.409 55.390 54.000 -0.032 0.000 0.846 83 D CB -0.458 40.299 40.800 -0.071 0.000 0.941 83 D HN 0.461 nan 8.370 nan 0.000 0.456 84 A N -0.007 122.824 122.820 0.019 0.000 1.930 84 A HA 0.300 4.620 4.320 0.000 0.000 0.215 84 A C 2.038 179.677 177.584 0.092 0.000 1.176 84 A CA 1.741 53.832 52.037 0.089 0.000 0.632 84 A CB 0.043 19.175 19.000 0.220 0.000 0.819 84 A HN 0.241 nan 8.150 nan 0.000 0.445 85 A N -2.950 119.933 122.820 0.105 0.000 2.340 85 A HA 0.466 4.786 4.320 0.000 0.000 0.213 85 A C 1.630 179.348 177.584 0.223 0.000 1.299 85 A CA 1.079 53.191 52.037 0.125 0.000 0.994 85 A CB -0.303 18.765 19.000 0.113 0.000 1.132 85 A HN 1.855 nan 8.150 nan 0.000 0.519 86 G N -0.297 108.605 108.800 0.171 0.000 2.198 86 G HA2 -0.130 3.830 3.960 0.000 0.000 0.260 86 G HA3 -0.130 3.830 3.960 0.000 0.000 0.260 86 G C -0.234 174.679 174.900 0.021 0.000 1.025 86 G CA 0.862 46.027 45.100 0.109 0.000 0.769 86 G HN 0.875 nan 8.290 nan 0.000 0.507 87 D N -2.845 117.585 120.400 0.050 0.000 2.742 87 D HA 0.554 5.194 4.640 0.000 0.000 0.262 87 D C 0.814 177.136 176.300 0.036 0.000 1.240 87 D CA 1.296 55.311 54.000 0.025 0.000 0.752 87 D CB 0.213 41.044 40.800 0.051 0.000 1.290 87 D HN 1.404 nan 8.370 nan 0.000 0.420 88 G N 0.298 109.113 108.800 0.026 0.000 2.143 88 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 88 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 88 G C 1.005 175.924 174.900 0.031 0.000 0.981 88 G CA 1.730 46.850 45.100 0.034 0.000 0.665 88 G HN 1.006 nan 8.290 nan 0.000 0.528 89 T N -3.108 111.454 114.554 0.014 0.000 2.821 89 T HA -0.049 4.301 4.350 0.000 0.000 0.267 89 T C 2.235 176.940 174.700 0.008 0.000 1.046 89 T CA 2.507 64.611 62.100 0.006 0.000 1.139 89 T CB -0.426 68.435 68.868 -0.012 0.000 0.871 89 T HN 0.303 nan 8.240 nan 0.000 0.454 90 T N 1.855 116.414 114.554 0.007 0.000 2.812 90 T HA -0.047 4.303 4.350 0.000 0.000 0.264 90 T C 2.229 176.938 174.700 0.015 0.000 1.042 90 T CA 1.657 63.762 62.100 0.008 0.000 1.140 90 T CB -0.960 67.911 68.868 0.005 0.000 0.870 90 T HN 0.479 nan 8.240 nan 0.000 0.445 91 T N 2.477 117.042 114.554 0.019 0.000 2.597 91 T HA -0.211 4.139 4.350 0.000 0.000 0.267 91 T C 2.382 177.101 174.700 0.032 0.000 1.053 91 T CA 1.588 63.703 62.100 0.025 0.000 1.165 91 T CB -0.812 68.073 68.868 0.029 0.000 0.863 91 T HN 0.454 nan 8.240 nan 0.000 0.427 92 A N 0.940 123.784 122.820 0.041 0.000 1.927 92 A HA -0.216 4.104 4.320 0.000 0.000 0.220 92 A C 2.544 180.153 177.584 0.041 0.000 1.185 92 A CA 2.504 54.574 52.037 0.054 0.000 0.639 92 A CB -1.262 17.783 19.000 0.075 0.000 0.820 92 A HN 0.539 nan 8.150 nan 0.000 0.451 93 T N -1.096 113.474 114.554 0.027 0.000 2.937 93 T HA -0.038 4.312 4.350 0.000 0.000 0.260 93 T C 1.930 176.642 174.700 0.020 0.000 1.051 93 T CA 1.149 63.261 62.100 0.021 0.000 1.141 93 T CB -0.385 68.490 68.868 0.012 0.000 0.879 93 T HN 0.473 nan 8.240 nan 0.000 0.459 94 V N 1.439 121.364 119.914 0.019 0.000 2.332 94 V HA -0.139 3.981 4.120 0.000 0.000 0.248 94 V C 2.122 178.227 176.094 0.019 0.000 1.055 94 V CA 1.696 64.006 62.300 0.017 0.000 1.038 94 V CB -0.687 31.144 31.823 0.014 0.000 0.651 94 V HN 0.484 nan 8.190 nan 0.000 0.450 95 L N 0.230 121.467 121.223 0.024 0.000 2.027 95 L HA -0.006 4.334 4.340 0.000 0.000 0.206 95 L C 2.955 179.840 176.870 0.025 0.000 1.074 95 L CA 1.671 56.526 54.840 0.025 0.000 0.745 95 L CB -0.906 41.172 42.059 0.030 0.000 0.898 95 L HN 0.445 nan 8.230 nan 0.000 0.433 96 A N -0.366 122.472 122.820 0.031 0.000 1.883 96 A HA -0.323 3.997 4.320 0.000 0.000 0.217 96 A C 2.263 179.861 177.584 0.022 0.000 1.186 96 A CA 2.149 54.204 52.037 0.030 0.000 0.624 96 A CB -0.741 18.279 19.000 0.034 0.000 0.822 96 A HN 0.543 nan 8.150 nan 0.000 0.444 97 Q N -0.455 119.357 119.800 0.019 0.000 2.084 97 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 97 Q C 2.156 178.164 176.000 0.014 0.000 0.978 97 Q CA 1.850 57.662 55.803 0.015 0.000 0.844 97 Q CB -0.410 28.335 28.738 0.013 0.000 0.898 97 Q HN 0.570 nan 8.270 nan 0.000 0.426 98 A N 0.962 123.790 122.820 0.014 0.000 1.908 98 A HA -0.183 4.137 4.320 0.000 0.000 0.218 98 A C 2.016 179.608 177.584 0.012 0.000 1.181 98 A CA 1.649 53.694 52.037 0.012 0.000 0.627 98 A CB -0.685 18.322 19.000 0.012 0.000 0.818 98 A HN 0.512 nan 8.150 nan 0.000 0.445 99 I N -0.751 119.827 120.570 0.015 0.000 2.286 99 I HA -0.195 3.975 4.170 0.000 0.000 0.245 99 I C 2.267 178.392 176.117 0.014 0.000 1.104 99 I CA 1.102 62.410 61.300 0.014 0.000 1.397 99 I CB -0.295 37.714 38.000 0.016 0.000 1.072 99 I HN 0.267 nan 8.210 nan 0.000 0.417 100 I N 0.271 120.850 120.570 0.015 0.000 2.252 100 I HA -0.254 3.916 4.170 0.000 0.000 0.245 100 I C 2.556 178.680 176.117 0.012 0.000 1.102 100 I CA 1.449 62.758 61.300 0.015 0.000 1.385 100 I CB -0.491 37.519 38.000 0.017 0.000 1.064 100 I HN 0.211 nan 8.210 nan 0.000 0.414 101 T N 0.254 114.815 114.554 0.011 0.000 2.614 101 T HA -0.157 4.193 4.350 0.000 0.000 0.263 101 T C 1.837 176.542 174.700 0.008 0.000 1.055 101 T CA 1.328 63.434 62.100 0.010 0.000 1.162 101 T CB -0.191 68.682 68.868 0.009 0.000 0.863 101 T HN 0.283 nan 8.240 nan 0.000 0.414 102 E N 0.731 120.936 120.200 0.008 0.000 2.110 102 E HA -0.053 4.297 4.350 0.000 0.000 0.193 102 E C 2.526 179.130 176.600 0.008 0.000 0.988 102 E CA 1.135 57.540 56.400 0.007 0.000 0.804 102 E CB -0.843 28.862 29.700 0.007 0.000 0.745 102 E HN 0.574 nan 8.360 nan 0.000 0.458 103 G N 1.504 110.309 108.800 0.009 0.000 2.421 103 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 103 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 103 G C 1.738 176.644 174.900 0.009 0.000 1.171 103 G CA 0.542 45.647 45.100 0.009 0.000 0.775 103 G HN 0.177 nan 8.290 nan 0.000 0.543 104 L N -0.209 121.019 121.223 0.010 0.000 2.201 104 L HA -0.008 4.332 4.340 0.000 0.000 0.212 104 L C 2.902 179.777 176.870 0.008 0.000 1.105 104 L CA 0.929 55.775 54.840 0.010 0.000 0.775 104 L CB -0.260 41.805 42.059 0.010 0.000 0.913 104 L HN 0.183 nan 8.230 nan 0.000 0.440 105 K N 0.155 120.560 120.400 0.007 0.000 2.057 105 K HA -0.135 4.185 4.320 0.000 0.000 0.206 105 K C 2.286 178.889 176.600 0.005 0.000 1.050 105 K CA 1.314 57.604 56.287 0.005 0.000 0.935 105 K CB -0.187 32.316 32.500 0.005 0.000 0.715 105 K HN 0.276 nan 8.250 nan 0.000 0.439 106 A N 0.978 123.802 122.820 0.006 0.000 1.877 106 A HA -0.141 4.179 4.320 0.000 0.000 0.216 106 A C 2.322 179.910 177.584 0.006 0.000 1.186 106 A CA 1.529 53.569 52.037 0.006 0.000 0.620 106 A CB -0.766 18.238 19.000 0.006 0.000 0.822 106 A HN 0.076 nan 8.150 nan 0.000 0.443 107 V N 0.059 119.978 119.914 0.008 0.000 2.250 107 V HA -0.347 3.773 4.120 0.000 0.000 0.250 107 V C 3.059 179.158 176.094 0.008 0.000 1.060 107 V CA 2.242 64.547 62.300 0.009 0.000 1.030 107 V CB -1.416 30.414 31.823 0.011 0.000 0.643 107 V HN 0.639 nan 8.190 nan 0.000 0.445 108 A N -0.140 122.684 122.820 0.007 0.000 1.978 108 A HA -0.122 4.198 4.320 0.000 0.000 0.220 108 A C 2.277 179.863 177.584 0.004 0.000 1.170 108 A CA 2.047 54.087 52.037 0.005 0.000 0.636 108 A CB -0.684 18.318 19.000 0.003 0.000 0.810 108 A HN 0.666 nan 8.150 nan 0.000 0.448 109 A N -2.109 120.713 122.820 0.004 0.000 2.206 109 A HA 0.388 4.708 4.320 0.000 0.000 0.211 109 A C 1.784 179.369 177.584 0.003 0.000 1.158 109 A CA 1.344 53.383 52.037 0.003 0.000 0.761 109 A CB -0.773 18.228 19.000 0.003 0.000 0.801 109 A HN 1.896 nan 8.150 nan 0.000 0.473 110 G N -2.132 106.671 108.800 0.004 0.000 2.163 110 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 110 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 110 G C 0.120 175.023 174.900 0.005 0.000 0.991 110 G CA 0.111 45.214 45.100 0.004 0.000 0.653 110 G HN 0.346 nan 8.290 nan 0.000 0.518 111 M N 0.684 120.287 119.600 0.005 0.000 2.288 111 M HA 0.303 4.783 4.480 0.000 0.000 0.334 111 M C 0.587 176.892 176.300 0.007 0.000 1.150 111 M CA -0.697 54.606 55.300 0.005 0.000 1.118 111 M CB 0.643 33.246 32.600 0.005 0.000 1.501 111 M HN 0.146 nan 8.290 nan 0.000 0.462 112 N N 2.594 121.298 118.700 0.007 0.000 2.431 112 N HA 0.106 4.846 4.740 0.000 0.000 0.265 112 N C -2.136 173.380 175.510 0.009 0.000 1.184 112 N CA -1.398 51.656 53.050 0.008 0.000 0.943 112 N CB 1.092 39.583 38.487 0.007 0.000 1.080 112 N HN 0.272 nan 8.380 nan 0.000 0.477 113 P HA -0.111 nan 4.420 nan 0.000 0.216 113 P C 1.558 178.864 177.300 0.011 0.000 1.150 113 P CA 1.326 64.434 63.100 0.012 0.000 0.837 113 P CB 0.223 31.932 31.700 0.016 0.000 0.786 114 M N -1.125 118.482 119.600 0.011 0.000 2.254 114 M HA -0.082 4.398 4.480 0.000 0.000 0.265 114 M C 1.331 177.635 176.300 0.007 0.000 1.066 114 M CA 1.506 56.811 55.300 0.009 0.000 1.123 114 M CB -1.442 31.164 32.600 0.009 0.000 1.388 114 M HN -0.023 nan 8.290 nan 0.000 0.425 115 D N 0.629 121.033 120.400 0.006 0.000 2.162 115 D HA 0.011 4.651 4.640 0.000 0.000 0.203 115 D C 2.326 178.628 176.300 0.005 0.000 0.967 115 D CA 0.833 54.836 54.000 0.005 0.000 0.840 115 D CB -0.072 40.731 40.800 0.005 0.000 0.972 115 D HN 0.299 nan 8.370 nan 0.000 0.482 116 L N 0.902 122.129 121.223 0.006 0.000 2.012 116 L HA -0.193 4.147 4.340 0.000 0.000 0.210 116 L C 2.533 179.407 176.870 0.006 0.000 1.073 116 L CA 1.277 56.120 54.840 0.006 0.000 0.748 116 L CB -0.375 41.688 42.059 0.007 0.000 0.891 116 L HN -0.016 nan 8.230 nan 0.000 0.431 117 K N 0.420 120.824 120.400 0.006 0.000 2.026 117 K HA -0.245 4.075 4.320 0.000 0.000 0.208 117 K C 2.337 178.939 176.600 0.003 0.000 1.048 117 K CA 1.459 57.749 56.287 0.006 0.000 0.929 117 K CB -0.055 32.449 32.500 0.007 0.000 0.713 117 K HN 0.052 nan 8.250 nan 0.000 0.439 118 R N -0.096 120.406 120.500 0.003 0.000 2.096 118 R HA -0.129 4.211 4.340 0.000 0.000 0.240 118 R C 2.320 178.620 176.300 0.000 0.000 1.139 118 R CA 1.981 58.081 56.100 0.001 0.000 0.952 118 R CB -0.731 29.570 30.300 0.001 0.000 0.854 118 R HN 0.434 nan 8.270 nan 0.000 0.436 119 G N 0.617 109.417 108.800 0.001 0.000 2.446 119 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 119 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 119 G C 1.441 176.341 174.900 0.000 0.000 1.168 119 G CA 1.114 46.215 45.100 0.001 0.000 0.771 119 G HN 0.303 nan 8.290 nan 0.000 0.551 120 I N 1.000 121.571 120.570 0.001 0.000 2.179 120 I HA -0.147 4.023 4.170 0.000 0.000 0.242 120 I C 2.272 178.387 176.117 -0.004 0.000 1.088 120 I CA 1.328 62.628 61.300 0.000 0.000 1.357 120 I CB -0.171 37.830 38.000 0.003 0.000 1.051 120 I HN 0.038 nan 8.210 nan 0.000 0.409 121 D N 0.624 121.021 120.400 -0.005 0.000 2.144 121 D HA -0.191 4.449 4.640 0.000 0.000 0.200 121 D C 2.070 178.364 176.300 -0.010 0.000 0.978 121 D CA 1.045 55.039 54.000 -0.010 0.000 0.833 121 D CB -0.195 40.599 40.800 -0.010 0.000 0.961 121 D HN 0.289 nan 8.370 nan 0.000 0.470 122 K N 0.647 121.043 120.400 -0.007 0.000 2.057 122 K HA -0.067 4.253 4.320 0.000 0.000 0.206 122 K C 1.968 178.565 176.600 -0.006 0.000 1.050 122 K CA 1.161 57.445 56.287 -0.006 0.000 0.935 122 K CB 0.020 32.518 32.500 -0.004 0.000 0.715 122 K HN 0.011 nan 8.250 nan 0.000 0.439 123 A N 0.540 123.357 122.820 -0.005 0.000 1.930 123 A HA -0.078 4.242 4.320 0.000 0.000 0.217 123 A C 2.178 179.758 177.584 -0.006 0.000 1.175 123 A CA 1.364 53.399 52.037 -0.004 0.000 0.627 123 A CB -0.437 18.562 19.000 -0.001 0.000 0.815 123 A HN 0.172 nan 8.150 nan 0.000 0.443 124 V N -0.510 119.398 119.914 -0.010 0.000 2.358 124 V HA -0.199 3.921 4.120 0.000 0.000 0.246 124 V C 2.723 178.805 176.094 -0.020 0.000 1.047 124 V CA 2.379 64.669 62.300 -0.017 0.000 1.035 124 V CB -1.192 30.617 31.823 -0.024 0.000 0.658 124 V HN 0.583 nan 8.190 nan 0.000 0.452 125 T N 0.230 114.772 114.554 -0.020 0.000 2.635 125 T HA -0.214 4.136 4.350 0.000 0.000 0.267 125 T C 1.908 176.600 174.700 -0.014 0.000 1.040 125 T CA 1.991 64.079 62.100 -0.019 0.000 1.156 125 T CB -0.293 68.565 68.868 -0.017 0.000 0.863 125 T HN 0.282 nan 8.240 nan 0.000 0.430 126 V N 1.347 121.255 119.914 -0.009 0.000 2.427 126 V HA -0.088 4.032 4.120 0.000 0.000 0.248 126 V C 2.794 178.885 176.094 -0.005 0.000 1.051 126 V CA 1.467 63.764 62.300 -0.006 0.000 1.048 126 V CB -1.103 30.718 31.823 -0.003 0.000 0.666 126 V HN 0.528 nan 8.190 nan 0.000 0.456 127 A N -0.155 122.662 122.820 -0.005 0.000 1.933 127 A HA -0.141 4.179 4.320 0.000 0.000 0.218 127 A C 2.378 179.960 177.584 -0.005 0.000 1.175 127 A CA 1.921 53.956 52.037 -0.003 0.000 0.628 127 A CB -0.592 18.406 19.000 -0.003 0.000 0.814 127 A HN 0.334 nan 8.150 nan 0.000 0.444 128 V N 0.213 120.120 119.914 -0.011 0.000 2.407 128 V HA -0.271 3.849 4.120 0.000 0.000 0.248 128 V C 2.369 178.458 176.094 -0.008 0.000 1.055 128 V CA 2.304 64.596 62.300 -0.013 0.000 1.049 128 V CB -0.876 30.932 31.823 -0.024 0.000 0.662 128 V HN 0.665 nan 8.190 nan 0.000 0.455 129 E N -0.090 120.105 120.200 -0.007 0.000 2.077 129 E HA -0.272 4.078 4.350 0.000 0.000 0.193 129 E C 2.218 178.818 176.600 -0.001 0.000 0.989 129 E CA 1.377 57.775 56.400 -0.004 0.000 0.800 129 E CB -0.134 29.563 29.700 -0.004 0.000 0.746 129 E HN 0.533 nan 8.360 nan 0.000 0.452 130 E N 0.727 120.927 120.200 0.000 0.000 2.106 130 E HA -0.148 4.202 4.350 0.000 0.000 0.192 130 E C 1.766 178.370 176.600 0.006 0.000 0.984 130 E CA 0.491 56.894 56.400 0.004 0.000 0.806 130 E CB -0.081 29.622 29.700 0.005 0.000 0.750 130 E HN 0.088 nan 8.360 nan 0.000 0.458 131 L N 0.908 122.133 121.223 0.005 0.000 2.093 131 L HA -0.064 4.276 4.340 0.000 0.000 0.208 131 L C 1.885 178.759 176.870 0.007 0.000 1.085 131 L CA 1.751 56.595 54.840 0.007 0.000 0.755 131 L CB -0.460 41.602 42.059 0.005 0.000 0.904 131 L HN 0.046 nan 8.230 nan 0.000 0.435 132 K N -1.099 119.303 120.400 0.003 0.000 2.152 132 K HA -0.142 4.178 4.320 0.000 0.000 0.206 132 K C 1.976 178.579 176.600 0.005 0.000 1.048 132 K CA 1.297 57.587 56.287 0.003 0.000 0.933 132 K CB -0.210 32.291 32.500 0.001 0.000 0.721 132 K HN 0.408 nan 8.250 nan 0.000 0.447 133 A N 0.812 123.636 122.820 0.006 0.000 1.970 133 A HA -0.025 4.295 4.320 0.000 0.000 0.216 133 A C 1.932 179.522 177.584 0.009 0.000 1.170 133 A CA 0.821 52.862 52.037 0.007 0.000 0.645 133 A CB -0.281 18.723 19.000 0.006 0.000 0.816 133 A HN 0.147 nan 8.150 nan 0.000 0.447 134 L N -0.310 120.920 121.223 0.011 0.000 2.395 134 L HA 0.007 4.347 4.340 0.000 0.000 0.218 134 L C 1.303 178.182 176.870 0.014 0.000 1.130 134 L CA 0.016 54.864 54.840 0.014 0.000 0.826 134 L CB -0.294 41.775 42.059 0.017 0.000 0.941 134 L HN 0.283 nan 8.230 nan 0.000 0.451 135 S N -0.264 115.443 115.700 0.012 0.000 2.568 135 S HA 0.151 4.621 4.470 0.000 0.000 0.282 135 S C -0.134 174.473 174.600 0.011 0.000 1.338 135 S CA -0.403 57.803 58.200 0.011 0.000 1.045 135 S CB 0.858 64.064 63.200 0.009 0.000 0.873 135 S HN -0.062 nan 8.310 nan 0.000 0.516 136 V N 7.583 127.504 119.914 0.011 0.000 2.417 136 V HA 0.386 4.506 4.120 0.000 0.000 0.291 136 V C -2.090 174.009 176.094 0.008 0.000 1.024 136 V CA -1.810 60.496 62.300 0.010 0.000 0.861 136 V CB 1.428 33.258 31.823 0.011 0.000 0.985 136 V HN 0.744 nan 8.190 nan 0.000 0.436 137 P HA 0.186 nan 4.420 nan 0.000 0.272 137 P C -0.665 176.637 177.300 0.004 0.000 1.230 137 P CA -0.329 62.774 63.100 0.005 0.000 0.788 137 P CB 0.534 32.237 31.700 0.004 0.000 0.949 138 C N 2.092 121.393 119.300 0.003 0.000 2.816 138 C HA 0.460 4.920 4.460 0.000 0.000 0.255 138 C C 1.147 176.137 174.990 0.000 0.000 1.141 138 C CA 0.135 59.154 59.018 0.002 0.000 1.554 138 C CB -1.517 26.224 27.740 0.002 0.000 1.778 138 C HN 0.533 nan 8.230 nan 0.000 0.429 139 S N 1.626 117.327 115.700 0.001 0.000 2.599 139 S HA 0.124 4.594 4.470 0.000 0.000 0.236 139 S C 0.335 174.935 174.600 0.000 0.000 1.077 139 S CA 0.223 58.423 58.200 0.000 0.000 0.906 139 S CB 0.126 63.326 63.200 0.001 0.000 0.804 139 S HN 0.952 nan 8.310 nan 0.000 0.497 140 D N 0.814 121.215 120.400 0.001 0.000 2.432 140 D HA 0.332 4.972 4.640 0.000 0.000 0.258 140 D C 1.043 177.344 176.300 0.001 0.000 1.146 140 D CA -0.138 53.863 54.000 0.001 0.000 1.015 140 D CB 0.513 41.314 40.800 0.002 0.000 1.107 140 D HN 0.077 nan 8.370 nan 0.000 0.529 141 S N -0.830 114.871 115.700 0.001 0.000 2.461 141 S HA -0.161 4.309 4.470 0.000 0.000 0.228 141 S C 1.599 176.200 174.600 0.002 0.000 1.005 141 S CA 0.546 58.746 58.200 0.001 0.000 0.942 141 S CB -0.415 62.786 63.200 0.001 0.000 0.776 141 S HN 0.524 nan 8.310 nan 0.000 0.514 142 K N 1.678 122.079 120.400 0.002 0.000 2.002 142 K HA -0.053 4.267 4.320 0.000 0.000 0.209 142 K C 2.375 178.977 176.600 0.003 0.000 1.048 142 K CA 1.334 57.622 56.287 0.002 0.000 0.930 142 K CB -0.699 31.803 32.500 0.003 0.000 0.714 142 K HN 0.446 nan 8.250 nan 0.000 0.438 143 A N 1.445 124.267 122.820 0.003 0.000 1.883 143 A HA -0.160 4.160 4.320 0.000 0.000 0.217 143 A C 2.117 179.703 177.584 0.003 0.000 1.186 143 A CA 1.615 53.654 52.037 0.003 0.000 0.624 143 A CB -0.630 18.372 19.000 0.003 0.000 0.822 143 A HN 0.365 nan 8.150 nan 0.000 0.444 144 I N -0.211 120.360 120.570 0.002 0.000 2.208 144 I HA -0.315 3.855 4.170 0.000 0.000 0.245 144 I C 2.931 179.050 176.117 0.003 0.000 1.097 144 I CA 1.163 62.463 61.300 0.002 0.000 1.363 144 I CB -0.311 37.689 38.000 -0.000 0.000 1.051 144 I HN 0.368 nan 8.210 nan 0.000 0.413 145 A N -0.120 122.702 122.820 0.003 0.000 1.898 145 A HA -0.235 4.085 4.320 0.000 0.000 0.216 145 A C 2.274 179.860 177.584 0.004 0.000 1.181 145 A CA 1.390 53.429 52.037 0.003 0.000 0.620 145 A CB -0.580 18.422 19.000 0.002 0.000 0.819 145 A HN 0.425 nan 8.150 nan 0.000 0.442 146 Q N -0.547 119.255 119.800 0.004 0.000 2.045 146 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 146 Q C 2.163 178.166 176.000 0.005 0.000 0.991 146 Q CA 2.034 57.839 55.803 0.004 0.000 0.851 146 Q CB -0.319 28.421 28.738 0.004 0.000 0.911 146 Q HN 0.486 nan 8.270 nan 0.000 0.418 147 V N -0.171 119.747 119.914 0.006 0.000 2.358 147 V HA -0.188 3.932 4.120 0.000 0.000 0.246 147 V C 2.171 178.271 176.094 0.009 0.000 1.047 147 V CA 1.898 64.202 62.300 0.008 0.000 1.035 147 V CB -1.082 30.745 31.823 0.008 0.000 0.658 147 V HN 0.566 nan 8.190 nan 0.000 0.452 148 G N -0.483 108.322 108.800 0.009 0.000 2.440 148 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 148 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 148 G C 1.699 176.604 174.900 0.009 0.000 1.154 148 G CA 1.608 46.715 45.100 0.011 0.000 0.767 148 G HN 0.462 nan 8.290 nan 0.000 0.552 149 T N 1.344 115.901 114.554 0.006 0.000 2.674 149 T HA -0.082 4.268 4.350 0.000 0.000 0.265 149 T C 2.397 177.099 174.700 0.003 0.000 1.039 149 T CA 1.134 63.236 62.100 0.004 0.000 1.150 149 T CB -0.213 68.656 68.868 0.002 0.000 0.864 149 T HN 0.235 nan 8.240 nan 0.000 0.427 150 I N 1.477 122.049 120.570 0.004 0.000 2.194 150 I HA -0.192 3.978 4.170 0.000 0.000 0.246 150 I C 2.393 178.513 176.117 0.004 0.000 1.093 150 I CA 1.208 62.509 61.300 0.002 0.000 1.355 150 I CB -0.302 37.700 38.000 0.003 0.000 1.046 150 I HN 0.201 nan 8.210 nan 0.000 0.413 151 S N 0.446 116.151 115.700 0.010 0.000 2.561 151 S HA 0.129 4.599 4.470 0.000 0.000 0.225 151 S C 1.428 176.035 174.600 0.011 0.000 0.977 151 S CA 0.675 58.883 58.200 0.014 0.000 0.926 151 S CB -0.010 63.204 63.200 0.024 0.000 0.769 151 S HN 0.476 nan 8.310 nan 0.000 0.533 152 A N 1.624 124.449 122.820 0.007 0.000 2.708 152 A HA 0.502 4.822 4.320 0.000 0.000 0.293 152 A C 0.598 178.183 177.584 0.001 0.000 1.303 152 A CA -0.531 51.509 52.037 0.005 0.000 0.949 152 A CB -0.599 18.405 19.000 0.006 0.000 1.121 152 A HN 0.305 nan 8.150 nan 0.000 0.542 153 N N -0.071 118.628 118.700 -0.001 0.000 2.758 153 N HA -0.218 4.522 4.740 0.000 0.000 0.248 153 N C 0.199 175.706 175.510 -0.005 0.000 1.076 153 N CA 1.138 54.186 53.050 -0.005 0.000 0.696 153 N CB -1.881 36.602 38.487 -0.006 0.000 0.979 153 N HN 0.592 nan 8.380 nan 0.000 0.550 154 S N -1.715 113.982 115.700 -0.004 0.000 3.586 154 S HA -0.226 4.244 4.470 0.000 0.000 0.309 154 S C -0.388 174.210 174.600 -0.002 0.000 1.195 154 S CA 0.785 58.983 58.200 -0.004 0.000 0.895 154 S CB -1.068 62.129 63.200 -0.006 0.000 0.983 154 S HN 0.724 nan 8.310 nan 0.000 0.563 155 D N 1.357 121.757 120.400 -0.001 0.000 2.441 155 D HA 0.289 4.929 4.640 0.000 0.000 0.221 155 D C 1.079 177.379 176.300 0.001 0.000 1.156 155 D CA -0.308 53.692 54.000 -0.001 0.000 0.896 155 D CB 0.443 41.243 40.800 -0.000 0.000 1.028 155 D HN 0.448 nan 8.370 nan 0.000 0.509 156 E N 1.074 121.274 120.200 0.000 0.000 2.204 156 E HA -0.139 4.211 4.350 0.000 0.000 0.195 156 E C 1.379 177.980 176.600 0.001 0.000 0.990 156 E CA 0.963 57.363 56.400 0.001 0.000 0.821 156 E CB 0.311 30.011 29.700 0.000 0.000 0.750 156 E HN 0.476 nan 8.360 nan 0.000 0.477 157 T N 0.837 115.391 114.554 0.001 0.000 2.635 157 T HA -0.171 4.179 4.350 0.000 0.000 0.267 157 T C 2.093 176.794 174.700 0.002 0.000 1.040 157 T CA 1.518 63.619 62.100 0.001 0.000 1.156 157 T CB -0.286 68.582 68.868 0.001 0.000 0.863 157 T HN 0.016 nan 8.240 nan 0.000 0.430 158 V N 1.328 121.243 119.914 0.003 0.000 2.407 158 V HA -0.090 4.030 4.120 0.000 0.000 0.248 158 V C 2.849 178.946 176.094 0.005 0.000 1.055 158 V CA 1.843 64.146 62.300 0.004 0.000 1.049 158 V CB -1.449 30.378 31.823 0.006 0.000 0.662 158 V HN 0.613 nan 8.190 nan 0.000 0.455 159 G N -0.360 108.443 108.800 0.004 0.000 2.421 159 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 159 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 159 G C 1.649 176.551 174.900 0.003 0.000 1.171 159 G CA 1.049 46.152 45.100 0.004 0.000 0.775 159 G HN 0.472 nan 8.290 nan 0.000 0.543 160 K N -0.051 120.351 120.400 0.003 0.000 2.032 160 K HA 0.030 4.350 4.320 0.000 0.000 0.209 160 K C 2.547 179.149 176.600 0.002 0.000 1.048 160 K CA 0.882 57.170 56.287 0.002 0.000 0.927 160 K CB -0.296 32.205 32.500 0.002 0.000 0.712 160 K HN 0.329 nan 8.250 nan 0.000 0.441 161 L N 0.800 122.024 121.223 0.003 0.000 2.012 161 L HA -0.224 4.116 4.340 0.000 0.000 0.210 161 L C 2.439 179.311 176.870 0.003 0.000 1.073 161 L CA 1.313 56.154 54.840 0.003 0.000 0.748 161 L CB -0.312 41.749 42.059 0.003 0.000 0.891 161 L HN 0.247 nan 8.230 nan 0.000 0.431 162 I N -0.501 120.071 120.570 0.004 0.000 2.226 162 I HA -0.277 3.893 4.170 0.000 0.000 0.245 162 I C 2.738 178.856 176.117 0.002 0.000 1.100 162 I CA 1.158 62.460 61.300 0.004 0.000 1.374 162 I CB -0.440 37.563 38.000 0.006 0.000 1.057 162 I HN 0.202 nan 8.210 nan 0.000 0.413 163 A N 0.391 123.212 122.820 0.002 0.000 1.902 163 A HA -0.234 4.086 4.320 0.000 0.000 0.217 163 A C 2.224 179.809 177.584 0.001 0.000 1.181 163 A CA 1.771 53.808 52.037 0.001 0.000 0.623 163 A CB -0.572 18.428 19.000 0.001 0.000 0.818 163 A HN 0.450 nan 8.150 nan 0.000 0.443 164 E N -0.292 119.909 120.200 0.001 0.000 2.031 164 E HA -0.111 4.239 4.350 0.000 0.000 0.193 164 E C 2.368 178.968 176.600 0.000 0.000 0.994 164 E CA 0.974 57.375 56.400 0.001 0.000 0.800 164 E CB -0.328 29.372 29.700 0.001 0.000 0.752 164 E HN 0.603 nan 8.360 nan 0.000 0.447 165 A N 1.104 123.924 122.820 0.001 0.000 1.940 165 A HA -0.209 4.111 4.320 0.000 0.000 0.219 165 A C 2.143 179.727 177.584 -0.001 0.000 1.176 165 A CA 1.546 53.584 52.037 0.000 0.000 0.631 165 A CB -0.469 18.532 19.000 0.001 0.000 0.814 165 A HN 0.171 nan 8.150 nan 0.000 0.446 166 M N -1.411 118.188 119.600 -0.001 0.000 2.394 166 M HA -0.094 4.386 4.480 0.000 0.000 0.264 166 M C 1.653 177.952 176.300 -0.002 0.000 1.073 166 M CA 1.571 56.869 55.300 -0.002 0.000 1.111 166 M CB -0.324 32.274 32.600 -0.004 0.000 1.401 166 M HN 0.474 nan 8.290 nan 0.000 0.448 167 D N 0.429 120.828 120.400 -0.001 0.000 2.224 167 D HA -0.103 4.537 4.640 0.000 0.000 0.205 167 D C 2.036 178.336 176.300 -0.000 0.000 0.965 167 D CA 0.982 54.981 54.000 -0.001 0.000 0.852 167 D CB 0.370 41.170 40.800 -0.000 0.000 0.947 167 D HN 0.005 nan 8.370 nan 0.000 0.494 168 K N -0.190 120.210 120.400 -0.000 0.000 2.044 168 K HA 0.004 4.324 4.320 0.000 0.000 0.204 168 K C 1.920 178.520 176.600 0.000 0.000 1.049 168 K CA 1.089 57.376 56.287 0.000 0.000 0.945 168 K CB -0.108 32.392 32.500 0.000 0.000 0.724 168 K HN 0.259 nan 8.250 nan 0.000 0.440 169 V N -2.780 117.134 119.914 -0.000 0.000 3.578 169 V HA 0.385 4.505 4.120 0.000 0.000 0.290 169 V C 0.572 176.666 176.094 -0.001 0.000 1.376 169 V CA 0.167 62.467 62.300 0.000 0.000 1.083 169 V CB -0.353 31.470 31.823 0.000 0.000 0.911 169 V HN 0.339 nan 8.190 nan 0.000 0.433 170 G N 2.189 110.988 108.800 -0.001 0.000 2.705 170 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 170 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 170 G C 0.209 175.106 174.900 -0.004 0.000 1.285 170 G CA -0.055 45.043 45.100 -0.002 0.000 0.800 170 G HN 0.704 nan 8.290 nan 0.000 0.611 171 K N -0.201 120.196 120.400 -0.005 0.000 2.362 171 K HA 0.023 4.343 4.320 0.000 0.000 0.200 171 K C 0.944 177.537 176.600 -0.011 0.000 1.046 171 K CA 1.606 57.888 56.287 -0.008 0.000 0.952 171 K CB 0.294 32.790 32.500 -0.007 0.000 0.753 171 K HN 0.493 nan 8.250 nan 0.000 0.466 172 E N 1.533 121.728 120.200 -0.008 0.000 2.465 172 E HA 0.101 4.451 4.350 0.000 0.000 0.195 172 E C 0.575 177.171 176.600 -0.006 0.000 1.028 172 E CA -0.032 56.363 56.400 -0.008 0.000 0.899 172 E CB 0.864 30.561 29.700 -0.005 0.000 1.032 172 E HN 0.404 nan 8.360 nan 0.000 0.468 173 G N 0.723 109.520 108.800 -0.005 0.000 2.528 173 G HA2 0.328 4.288 3.960 0.000 0.000 0.289 173 G HA3 0.328 4.288 3.960 0.000 0.000 0.289 173 G C 0.096 174.994 174.900 -0.004 0.000 1.192 173 G CA -0.506 44.593 45.100 -0.003 0.000 0.921 173 G HN -0.040 nan 8.290 nan 0.000 0.512 174 V N 0.646 120.560 119.914 -0.001 0.000 2.530 174 V HA 0.349 4.469 4.120 0.000 0.000 0.282 174 V C 0.215 176.308 176.094 -0.003 0.000 1.048 174 V CA 0.153 62.451 62.300 -0.003 0.000 0.997 174 V CB 0.555 32.379 31.823 0.000 0.000 0.987 174 V HN 0.434 nan 8.190 nan 0.000 0.477 175 I N 3.939 124.507 120.570 -0.004 0.000 2.533 175 I HA 0.513 4.683 4.170 0.000 0.000 0.290 175 I C -0.080 176.038 176.117 0.002 0.000 1.056 175 I CA -0.169 61.130 61.300 -0.001 0.000 1.057 175 I CB 2.480 40.480 38.000 -0.001 0.000 1.240 175 I HN 0.593 nan 8.210 nan 0.000 0.423 176 T N 4.445 119.001 114.554 0.003 0.000 2.926 176 T HA 0.680 5.030 4.350 0.000 0.000 0.289 176 T C -0.569 174.134 174.700 0.006 0.000 1.054 176 T CA -0.726 61.376 62.100 0.005 0.000 1.015 176 T CB 2.486 71.354 68.868 0.001 0.000 1.167 176 T HN 0.443 nan 8.240 nan 0.000 0.526 177 V N -1.011 118.907 119.914 0.007 0.000 2.656 177 V HA 0.831 4.951 4.120 0.000 0.000 0.307 177 V C -0.987 175.109 176.094 0.003 0.000 1.051 177 V CA -0.773 61.530 62.300 0.006 0.000 0.893 177 V CB 1.736 33.564 31.823 0.009 0.000 0.999 177 V HN 0.934 nan 8.190 nan 0.000 0.426 178 E N 1.673 121.873 120.200 0.001 0.000 2.392 178 E HA 0.423 4.773 4.350 0.000 0.000 0.269 178 E C -1.536 175.063 176.600 -0.002 0.000 0.924 178 E CA -1.074 55.326 56.400 -0.001 0.000 0.784 178 E CB 1.751 31.450 29.700 -0.003 0.000 1.292 178 E HN 0.798 nan 8.360 nan 0.000 0.447 179 D N 1.034 121.432 120.400 -0.003 0.000 2.488 179 D HA 0.138 4.778 4.640 0.000 0.000 0.238 179 D C 0.201 176.499 176.300 -0.003 0.000 1.138 179 D CA 0.430 54.428 54.000 -0.003 0.000 0.873 179 D CB 0.763 41.560 40.800 -0.004 0.000 1.183 179 D HN 0.491 nan 8.370 nan 0.000 0.458 180 G N -0.076 108.722 108.800 -0.003 0.000 2.599 180 G HA2 0.293 4.253 3.960 0.000 0.000 0.264 180 G HA3 0.293 4.253 3.960 0.000 0.000 0.264 180 G C 1.032 175.930 174.900 -0.003 0.000 1.200 180 G CA -0.133 44.966 45.100 -0.003 0.000 0.896 180 G HN 0.468 nan 8.290 nan 0.000 0.536 181 T N -2.716 111.836 114.554 -0.003 0.000 3.037 181 T HA 0.452 4.802 4.350 0.000 0.000 0.251 181 T C 1.123 175.821 174.700 -0.003 0.000 1.079 181 T CA 0.931 63.029 62.100 -0.004 0.000 1.067 181 T CB 0.310 69.176 68.868 -0.004 0.000 0.948 181 T HN 1.038 nan 8.240 nan 0.000 0.496 182 G N 0.353 109.152 108.800 -0.003 0.000 2.827 182 G HA2 0.465 4.425 3.960 0.000 0.000 0.202 182 G HA3 0.465 4.425 3.960 0.000 0.000 0.202 182 G C -0.097 174.802 174.900 -0.002 0.000 1.185 182 G CA -0.008 45.091 45.100 -0.003 0.000 0.920 182 G HN 0.099 nan 8.290 nan 0.000 0.550 183 L N 0.021 121.243 121.223 -0.002 0.000 2.202 183 L HA 0.361 4.701 4.340 0.000 0.000 0.205 183 L C 0.741 177.611 176.870 -0.001 0.000 1.083 183 L CA 1.179 56.018 54.840 -0.002 0.000 0.790 183 L CB -0.388 41.670 42.059 -0.002 0.000 0.942 183 L HN 0.495 nan 8.230 nan 0.000 0.452 184 Q N 0.599 120.398 119.800 -0.001 0.000 2.214 184 Q HA 0.182 4.522 4.340 0.000 0.000 0.251 184 Q C -0.799 175.200 176.000 -0.001 0.000 0.936 184 Q CA -0.878 54.925 55.803 -0.001 0.000 0.894 184 Q CB 1.423 30.160 28.738 -0.001 0.000 1.252 184 Q HN 0.152 nan 8.270 nan 0.000 0.448 185 D N 1.926 122.325 120.400 -0.001 0.000 2.382 185 D HA 0.058 4.698 4.640 0.000 0.000 0.240 185 D C -0.509 175.790 176.300 -0.000 0.000 1.146 185 D CA 0.561 54.560 54.000 -0.000 0.000 0.897 185 D CB 0.728 41.528 40.800 0.000 0.000 1.197 185 D HN 0.369 nan 8.370 nan 0.000 0.432 186 E N 0.056 120.256 120.200 -0.000 0.000 2.293 186 E HA 0.481 4.831 4.350 0.000 0.000 0.270 186 E C -1.087 175.513 176.600 -0.000 0.000 0.879 186 E CA -0.915 55.485 56.400 -0.001 0.000 0.756 186 E CB 2.408 32.108 29.700 -0.001 0.000 1.208 186 E HN 0.067 nan 8.360 nan 0.000 0.428 187 L N 3.866 125.089 121.223 -0.000 0.000 2.372 187 L HA 0.422 4.762 4.340 0.000 0.000 0.273 187 L C -1.696 175.174 176.870 -0.000 0.000 0.989 187 L CA -0.349 54.492 54.840 0.000 0.000 0.841 187 L CB 0.949 43.008 42.059 0.000 0.000 1.225 187 L HN 0.498 nan 8.230 nan 0.000 0.414 188 D N 3.831 124.231 120.400 -0.000 0.000 2.477 188 D HA 0.499 5.139 4.640 0.000 0.000 0.234 188 D C -0.995 175.305 176.300 0.000 0.000 1.048 188 D CA -0.573 53.427 54.000 -0.000 0.000 0.959 188 D CB 2.178 42.977 40.800 -0.001 0.000 1.408 188 D HN 0.194 nan 8.370 nan 0.000 0.496 189 V N 0.649 120.563 119.914 0.001 0.000 2.384 189 V HA 0.466 4.586 4.120 0.000 0.000 0.287 189 V C 0.546 176.641 176.094 0.002 0.000 1.020 189 V CA -0.705 61.595 62.300 0.001 0.000 0.850 189 V CB 1.076 32.900 31.823 0.002 0.000 0.987 189 V HN 0.619 nan 8.190 nan 0.000 0.436 190 V N 1.806 121.721 119.914 0.002 0.000 3.166 190 V HA 0.719 4.839 4.120 0.000 0.000 0.317 190 V C -0.186 175.911 176.094 0.006 0.000 1.136 190 V CA -0.959 61.343 62.300 0.003 0.000 1.035 190 V CB 2.043 33.867 31.823 0.001 0.000 1.110 190 V HN 0.647 nan 8.190 nan 0.000 0.450 191 E N 1.175 121.379 120.200 0.006 0.000 2.290 191 E HA 0.666 5.016 4.350 0.000 0.000 0.277 191 E C 0.220 176.828 176.600 0.015 0.000 1.035 191 E CA 0.881 57.287 56.400 0.010 0.000 0.873 191 E CB 0.847 30.553 29.700 0.010 0.000 1.029 191 E HN 1.242 nan 8.360 nan 0.000 0.419 192 G N 1.298 110.110 108.800 0.020 0.000 2.342 192 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 192 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 192 G C -1.341 173.582 174.900 0.040 0.000 1.313 192 G CA -0.716 44.401 45.100 0.029 0.000 0.830 192 G HN 0.391 nan 8.290 nan 0.000 0.506 193 M N -0.060 119.574 119.600 0.056 0.000 2.562 193 M HA 0.516 4.996 4.480 0.000 0.000 0.281 193 M C -1.998 174.354 176.300 0.087 0.000 1.195 193 M CA -0.627 54.722 55.300 0.082 0.000 0.888 193 M CB 2.544 35.215 32.600 0.119 0.000 1.731 193 M HN 0.755 nan 8.290 nan 0.000 0.493 194 Q N 3.283 123.133 119.800 0.084 0.000 2.356 194 Q HA 0.724 5.064 4.340 0.000 0.000 0.270 194 Q C -2.102 173.964 176.000 0.110 0.000 1.058 194 Q CA -0.657 55.157 55.803 0.019 0.000 0.802 194 Q CB 2.048 30.773 28.738 -0.021 0.000 1.303 194 Q HN 0.569 nan 8.270 nan 0.000 0.444 195 F N -0.102 119.851 119.950 0.004 0.000 2.603 195 F HA 0.500 5.027 4.527 0.000 0.000 0.317 195 F C -0.487 175.316 175.800 0.004 0.000 1.066 195 F CA -1.172 56.831 58.000 0.005 0.000 0.941 195 F CB 1.205 40.210 39.000 0.008 0.000 1.291 195 F HN 0.352 nan 8.300 nan 0.000 0.472 196 D N 3.095 123.612 120.400 0.194 0.000 2.885 196 D HA 0.129 4.769 4.640 0.000 0.000 0.234 196 D C -0.294 176.068 176.300 0.102 0.000 1.129 196 D CA 0.346 54.397 54.000 0.085 0.000 0.991 196 D CB -0.107 40.744 40.800 0.085 0.000 1.137 196 D HN 0.278 nan 8.370 nan 0.000 0.459 197 R N 0.080 120.602 120.500 0.037 0.000 2.564 197 R HA 0.504 4.844 4.340 0.000 0.000 0.284 197 R C 0.262 176.507 176.300 -0.092 0.000 1.031 197 R CA -0.694 55.439 56.100 0.054 0.000 0.904 197 R CB 2.099 32.565 30.300 0.278 0.000 1.199 197 R HN 0.159 nan 8.270 nan 0.000 0.443 198 G N 1.018 109.747 108.800 -0.118 0.000 2.642 198 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 198 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 198 G C -0.640 174.179 174.900 -0.136 0.000 1.345 198 G CA -0.539 44.416 45.100 -0.243 0.000 1.043 198 G HN 0.441 nan 8.290 nan 0.000 0.528 199 Y N -1.403 118.943 120.300 0.076 0.000 2.426 199 Y HA 0.402 4.952 4.550 0.000 0.000 0.344 199 Y C 1.174 177.182 175.900 0.180 0.000 1.256 199 Y CA -0.948 57.255 58.100 0.172 0.000 1.451 199 Y CB 0.488 39.091 38.460 0.238 0.000 1.342 199 Y HN 0.165 nan 8.280 nan 0.000 0.600 200 L N 1.410 122.941 121.223 0.514 0.000 2.529 200 L HA 0.143 4.483 4.340 0.000 0.000 0.223 200 L C 0.416 177.442 176.870 0.260 0.000 1.113 200 L CA 0.624 55.669 54.840 0.342 0.000 0.861 200 L CB -0.107 42.142 42.059 0.317 0.000 1.012 200 L HN 0.821 nan 8.230 nan 0.000 0.461 201 S N -2.722 113.106 115.700 0.213 0.000 2.536 201 S HA 0.423 4.893 4.470 0.000 0.000 0.271 201 S C -2.441 171.994 174.600 -0.274 0.000 1.134 201 S CA -1.155 56.992 58.200 -0.088 0.000 0.897 201 S CB 1.900 64.924 63.200 -0.293 0.000 1.094 201 S HN -0.272 nan 8.310 nan 0.000 0.473 202 P HA -0.039 nan 4.420 nan 0.000 0.221 202 P C 0.556 177.477 177.300 -0.632 0.000 1.145 202 P CA 0.980 63.682 63.100 -0.662 0.000 0.795 202 P CB -0.222 31.186 31.700 -0.486 0.000 0.775 203 Y N -2.112 117.936 120.300 -0.419 0.000 2.333 203 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 203 Y C 1.910 177.645 175.900 -0.275 0.000 1.144 203 Y CA 0.781 58.674 58.100 -0.344 0.000 1.228 203 Y CB -1.398 36.852 38.460 -0.349 0.000 0.985 203 Y HN -0.071 nan 8.280 nan 0.000 0.542 204 F N -0.113 119.808 119.950 -0.047 0.000 2.408 204 F HA -0.074 4.453 4.527 0.000 0.000 0.300 204 F C 1.045 176.778 175.800 -0.112 0.000 1.090 204 F CA -0.301 57.664 58.000 -0.058 0.000 1.427 204 F CB -1.204 37.775 39.000 -0.034 0.000 1.070 204 F HN -0.135 nan 8.300 nan 0.000 0.549 205 I N 2.575 123.092 120.570 -0.087 0.000 2.769 205 I HA -0.187 3.983 4.170 0.000 0.000 0.285 205 I C 1.001 177.106 176.117 -0.019 0.000 1.173 205 I CA 0.295 61.529 61.300 -0.110 0.000 1.389 205 I CB 0.107 37.971 38.000 -0.226 0.000 1.404 205 I HN 0.171 nan 8.210 nan 0.000 0.544 206 N N 5.474 124.179 118.700 0.009 0.000 2.220 206 N HA 0.011 4.751 4.740 0.000 0.000 0.195 206 N C 0.070 175.582 175.510 0.004 0.000 1.123 206 N CA 0.116 53.175 53.050 0.016 0.000 0.874 206 N CB 0.342 38.846 38.487 0.027 0.000 0.995 206 N HN 0.411 nan 8.380 nan 0.000 0.498 207 K N 1.301 121.701 120.400 -0.001 0.000 2.682 207 K HA 0.272 4.592 4.320 0.000 0.000 0.189 207 K C -2.003 174.592 176.600 -0.008 0.000 1.062 207 K CA -1.799 54.487 56.287 -0.002 0.000 0.997 207 K CB 1.711 34.213 32.500 0.004 0.000 1.405 207 K HN 0.022 nan 8.250 nan 0.000 0.588 208 P HA -0.178 nan 4.420 nan 0.000 0.224 208 P C 0.248 177.540 177.300 -0.014 0.000 1.142 208 P CA 1.180 64.268 63.100 -0.021 0.000 0.778 208 P CB 0.435 32.123 31.700 -0.020 0.000 0.764 209 E N -0.635 119.559 120.200 -0.010 0.000 2.107 209 E HA -0.063 4.287 4.350 0.000 0.000 0.191 209 E C 1.583 178.175 176.600 -0.012 0.000 0.982 209 E CA 1.395 57.788 56.400 -0.012 0.000 0.809 209 E CB -0.932 28.762 29.700 -0.010 0.000 0.756 209 E HN 0.227 nan 8.360 nan 0.000 0.459 210 T N -0.987 113.564 114.554 -0.004 0.000 3.069 210 T HA 0.236 4.586 4.350 0.000 0.000 0.252 210 T C 1.132 175.844 174.700 0.020 0.000 1.053 210 T CA 0.335 62.437 62.100 0.003 0.000 0.964 210 T CB 0.534 69.409 68.868 0.012 0.000 1.005 210 T HN 0.342 nan 8.240 nan 0.000 0.532 211 G N 1.818 110.626 108.800 0.014 0.000 2.283 211 G HA2 -0.041 3.919 3.960 0.000 0.000 0.280 211 G HA3 -0.041 3.919 3.960 0.000 0.000 0.280 211 G C 0.121 175.067 174.900 0.076 0.000 1.029 211 G CA 0.181 45.296 45.100 0.026 0.000 0.840 211 G HN 0.902 nan 8.290 nan 0.000 0.505 212 A N -1.417 121.435 122.820 0.053 0.000 2.387 212 A HA 0.920 5.240 4.320 0.000 0.000 0.303 212 A C -0.198 177.418 177.584 0.054 0.000 1.145 212 A CA -0.337 51.755 52.037 0.093 0.000 0.801 212 A CB 2.071 21.114 19.000 0.071 0.000 1.342 212 A HN 1.154 nan 8.150 nan 0.000 0.440 213 V N 1.042 121.010 119.914 0.090 0.000 2.398 213 V HA 0.501 4.621 4.120 0.000 0.000 0.286 213 V C -0.105 176.015 176.094 0.043 0.000 1.026 213 V CA -0.354 61.986 62.300 0.066 0.000 0.868 213 V CB 1.177 33.064 31.823 0.106 0.000 0.982 213 V HN 0.913 nan 8.190 nan 0.000 0.443 214 E N 4.367 124.582 120.200 0.024 0.000 2.224 214 E HA 0.682 5.032 4.350 0.000 0.000 0.265 214 E C -1.746 174.854 176.600 -0.000 0.000 0.878 214 E CA -0.616 55.790 56.400 0.009 0.000 0.759 214 E CB 1.886 31.590 29.700 0.006 0.000 1.164 214 E HN 0.604 nan 8.360 nan 0.000 0.414 215 L N 3.141 124.358 121.223 -0.010 0.000 2.386 215 L HA 0.491 4.831 4.340 0.000 0.000 0.271 215 L C -0.497 176.355 176.870 -0.030 0.000 0.993 215 L CA -0.777 54.051 54.840 -0.020 0.000 0.819 215 L CB 2.093 44.136 42.059 -0.026 0.000 1.294 215 L HN 0.459 nan 8.230 nan 0.000 0.414 216 E N 1.399 121.576 120.200 -0.038 0.000 2.158 216 E HA 0.319 4.669 4.350 0.000 0.000 0.271 216 E C -0.430 176.122 176.600 -0.080 0.000 0.911 216 E CA -0.556 55.814 56.400 -0.049 0.000 0.767 216 E CB 1.620 31.297 29.700 -0.038 0.000 1.120 216 E HN 0.603 nan 8.360 nan 0.000 0.405 217 S N 2.199 117.841 115.700 -0.096 0.000 3.550 217 S HA -0.125 4.345 4.470 0.000 0.000 0.372 217 S C -2.223 172.232 174.600 -0.242 0.000 0.966 217 S CA 0.243 58.350 58.200 -0.155 0.000 1.229 217 S CB -1.329 61.779 63.200 -0.152 0.000 0.917 217 S HN 0.472 nan 8.310 nan 0.000 0.496 218 P HA 0.555 nan 4.420 nan 0.000 0.282 218 P C -0.094 177.070 177.300 -0.227 0.000 1.259 218 P CA -0.722 62.268 63.100 -0.183 0.000 0.826 218 P CB 0.529 32.191 31.700 -0.065 0.000 1.064 219 F N 0.699 120.646 119.950 -0.005 0.000 2.389 219 F HA 0.349 4.876 4.527 0.000 0.000 0.337 219 F C 0.959 176.757 175.800 -0.002 0.000 1.112 219 F CA -0.062 57.937 58.000 -0.003 0.000 1.192 219 F CB 0.310 39.307 39.000 -0.005 0.000 1.185 219 F HN 0.051 nan 8.300 nan 0.000 0.552 220 I N 4.356 125.060 120.570 0.225 0.000 2.382 220 I HA 0.211 4.381 4.170 0.000 0.000 0.285 220 I C -1.028 175.146 176.117 0.095 0.000 1.007 220 I CA -0.789 60.586 61.300 0.124 0.000 1.142 220 I CB 1.442 39.499 38.000 0.095 0.000 1.289 220 I HN 0.273 nan 8.210 nan 0.000 0.453 221 L N 8.385 129.648 121.223 0.067 0.000 2.313 221 L HA 0.409 4.749 4.340 0.000 0.000 0.282 221 L C -0.799 176.088 176.870 0.028 0.000 1.092 221 L CA 0.212 55.072 54.840 0.034 0.000 0.831 221 L CB 0.466 42.537 42.059 0.020 0.000 1.159 221 L HN 0.464 nan 8.230 nan 0.000 0.442 222 L N 6.735 127.968 121.223 0.016 0.000 2.313 222 L HA 0.648 4.988 4.340 0.000 0.000 0.273 222 L C -0.017 176.852 176.870 -0.001 0.000 1.028 222 L CA -0.308 54.535 54.840 0.005 0.000 0.871 222 L CB 0.982 43.039 42.059 -0.003 0.000 1.242 222 L HN 0.771 nan 8.230 nan 0.000 0.434 223 A N 1.243 124.064 122.820 0.002 0.000 2.288 223 A HA 0.415 4.735 4.320 0.000 0.000 0.320 223 A C -0.337 177.247 177.584 0.000 0.000 1.217 223 A CA -0.468 51.570 52.037 0.002 0.000 0.840 223 A CB 0.772 19.777 19.000 0.008 0.000 1.179 223 A HN 0.636 nan 8.150 nan 0.000 0.504 224 D N 2.175 122.573 120.400 -0.004 0.000 2.896 224 D HA 0.378 5.018 4.640 0.000 0.000 0.240 224 D C -0.032 176.270 176.300 0.003 0.000 1.193 224 D CA 0.156 54.153 54.000 -0.005 0.000 0.983 224 D CB -0.587 40.206 40.800 -0.012 0.000 1.074 224 D HN 0.633 nan 8.370 nan 0.000 0.496 225 K N -1.077 119.330 120.400 0.010 0.000 2.772 225 K HA 0.286 4.606 4.320 0.000 0.000 0.292 225 K C -1.257 175.357 176.600 0.023 0.000 1.049 225 K CA -1.163 55.134 56.287 0.016 0.000 0.846 225 K CB 0.637 33.144 32.500 0.012 0.000 1.514 225 K HN -0.204 nan 8.250 nan 0.000 0.373 226 K N 1.214 121.630 120.400 0.026 0.000 2.276 226 K HA 0.340 4.660 4.320 0.000 0.000 0.283 226 K C -0.540 176.078 176.600 0.030 0.000 1.044 226 K CA -0.344 55.962 56.287 0.032 0.000 0.944 226 K CB 0.593 33.113 32.500 0.033 0.000 1.012 226 K HN 0.371 nan 8.250 nan 0.000 0.472 227 I N 2.622 123.214 120.570 0.036 0.000 2.306 227 I HA 0.041 4.211 4.170 0.000 0.000 0.288 227 I C 0.574 176.715 176.117 0.039 0.000 1.036 227 I CA 0.034 61.356 61.300 0.035 0.000 1.221 227 I CB 1.488 39.511 38.000 0.038 0.000 1.385 227 I HN 0.665 nan 8.210 nan 0.000 0.472 228 S N 3.550 119.269 115.700 0.032 0.000 2.545 228 S HA 0.186 4.656 4.470 0.000 0.000 0.232 228 S C 0.693 175.310 174.600 0.029 0.000 1.070 228 S CA -0.020 58.199 58.200 0.032 0.000 0.923 228 S CB 0.216 63.432 63.200 0.026 0.000 0.806 228 S HN 0.589 nan 8.310 nan 0.000 0.506 229 N N 1.797 120.512 118.700 0.024 0.000 2.438 229 N HA 0.294 5.034 4.740 0.000 0.000 0.282 229 N C 0.526 176.049 175.510 0.022 0.000 1.037 229 N CA -0.151 52.911 53.050 0.021 0.000 0.942 229 N CB 1.741 40.237 38.487 0.015 0.000 1.136 229 N HN 0.107 nan 8.380 nan 0.000 0.481 230 I N 2.542 123.125 120.570 0.022 0.000 2.315 230 I HA -0.227 3.943 4.170 0.000 0.000 0.248 230 I C 2.091 178.217 176.117 0.015 0.000 1.117 230 I CA 1.086 62.399 61.300 0.022 0.000 1.404 230 I CB 0.157 38.170 38.000 0.022 0.000 1.071 230 I HN 0.491 nan 8.210 nan 0.000 0.419 231 R N 0.835 121.342 120.500 0.012 0.000 2.159 231 R HA -0.281 4.059 4.340 0.000 0.000 0.249 231 R C 2.006 178.309 176.300 0.005 0.000 1.136 231 R CA 2.570 58.674 56.100 0.007 0.000 0.951 231 R CB -0.544 29.760 30.300 0.007 0.000 0.876 231 R HN 0.579 nan 8.270 nan 0.000 0.440 232 E N -0.292 119.912 120.200 0.007 0.000 2.118 232 E HA -0.198 4.152 4.350 0.000 0.000 0.195 232 E C 2.020 178.622 176.600 0.002 0.000 0.992 232 E CA 1.142 57.544 56.400 0.004 0.000 0.804 232 E CB -0.073 29.631 29.700 0.007 0.000 0.741 232 E HN 0.285 nan 8.360 nan 0.000 0.458 233 M N 0.407 120.010 119.600 0.006 0.000 2.236 233 M HA -0.023 4.457 4.480 0.000 0.000 0.266 233 M C 2.357 178.657 176.300 -0.001 0.000 1.070 233 M CA 0.939 56.241 55.300 0.005 0.000 1.137 233 M CB -0.806 31.802 32.600 0.014 0.000 1.378 233 M HN 0.145 nan 8.290 nan 0.000 0.426 234 L N 0.644 121.868 121.223 0.002 0.000 2.011 234 L HA -0.279 4.061 4.340 0.000 0.000 0.225 234 L C -0.252 176.613 176.870 -0.008 0.000 1.084 234 L CA 2.160 56.999 54.840 -0.001 0.000 0.791 234 L CB -2.595 39.464 42.059 0.000 0.000 0.898 234 L HN 0.194 nan 8.230 nan 0.000 0.440 235 P HA -0.118 nan 4.420 nan 0.000 0.217 235 P C 1.851 179.132 177.300 -0.033 0.000 1.150 235 P CA 1.458 64.546 63.100 -0.021 0.000 0.832 235 P CB 0.011 31.698 31.700 -0.021 0.000 0.787 236 V N 0.244 120.138 119.914 -0.034 0.000 2.379 236 V HA -0.176 3.944 4.120 0.000 0.000 0.245 236 V C 2.845 178.911 176.094 -0.046 0.000 1.044 236 V CA 1.314 63.583 62.300 -0.052 0.000 1.036 236 V CB -1.196 30.599 31.823 -0.047 0.000 0.664 236 V HN -0.006 nan 8.190 nan 0.000 0.453 237 L N -0.128 121.082 121.223 -0.021 0.000 2.046 237 L HA -0.218 4.122 4.340 0.000 0.000 0.208 237 L C 2.602 179.468 176.870 -0.005 0.000 1.077 237 L CA 1.865 56.702 54.840 -0.006 0.000 0.747 237 L CB -0.607 41.455 42.059 0.005 0.000 0.896 237 L HN 0.401 nan 8.230 nan 0.000 0.432 238 E N 0.004 120.198 120.200 -0.011 0.000 2.106 238 E HA -0.165 4.185 4.350 0.000 0.000 0.192 238 E C 2.288 178.877 176.600 -0.018 0.000 0.984 238 E CA 0.987 57.381 56.400 -0.009 0.000 0.806 238 E CB -0.163 29.532 29.700 -0.009 0.000 0.750 238 E HN 0.487 nan 8.360 nan 0.000 0.458 239 A N 0.987 123.783 122.820 -0.041 0.000 1.933 239 A HA -0.140 4.180 4.320 0.000 0.000 0.218 239 A C 2.480 180.019 177.584 -0.074 0.000 1.175 239 A CA 1.138 53.134 52.037 -0.068 0.000 0.628 239 A CB -0.559 18.377 19.000 -0.108 0.000 0.814 239 A HN 0.119 nan 8.150 nan 0.000 0.444 240 V N -0.178 119.697 119.914 -0.065 0.000 2.358 240 V HA -0.196 3.924 4.120 0.000 0.000 0.246 240 V C 3.040 179.183 176.094 0.081 0.000 1.047 240 V CA 1.670 63.979 62.300 0.014 0.000 1.035 240 V CB -1.298 30.558 31.823 0.054 0.000 0.658 240 V HN 0.602 nan 8.190 nan 0.000 0.452 241 A N -0.313 122.533 122.820 0.043 0.000 1.948 241 A HA -0.308 4.012 4.320 0.000 0.000 0.220 241 A C 2.337 179.947 177.584 0.044 0.000 1.177 241 A CA 2.312 54.374 52.037 0.042 0.000 0.636 241 A CB -0.488 18.526 19.000 0.024 0.000 0.815 241 A HN 0.525 nan 8.150 nan 0.000 0.449 242 K N -0.850 119.571 120.400 0.034 0.000 2.057 242 K HA -0.001 4.319 4.320 0.000 0.000 0.206 242 K C 2.105 178.738 176.600 0.055 0.000 1.050 242 K CA 0.987 57.293 56.287 0.032 0.000 0.935 242 K CB -0.247 32.262 32.500 0.014 0.000 0.715 242 K HN 0.442 nan 8.250 nan 0.000 0.439 243 A N 0.342 123.218 122.820 0.094 0.000 2.209 243 A HA 0.060 4.380 4.320 0.000 0.000 0.212 243 A C 1.323 178.982 177.584 0.126 0.000 1.158 243 A CA 1.070 53.198 52.037 0.151 0.000 0.742 243 A CB -0.552 18.641 19.000 0.322 0.000 0.790 243 A HN 0.468 nan 8.150 nan 0.000 0.472 244 G N -0.772 108.086 108.800 0.098 0.000 2.198 244 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 244 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 244 G C 0.125 175.056 174.900 0.051 0.000 1.025 244 G CA 0.905 46.042 45.100 0.061 0.000 0.769 244 G HN 0.624 nan 8.290 nan 0.000 0.507 245 K N 0.334 120.789 120.400 0.091 0.000 2.221 245 K HA 0.605 4.925 4.320 0.000 0.000 0.243 245 K C -2.272 174.365 176.600 0.061 0.000 0.968 245 K CA -2.022 54.276 56.287 0.020 0.000 0.846 245 K CB 2.332 34.746 32.500 -0.144 0.000 1.141 245 K HN 0.051 nan 8.250 nan 0.000 0.434 246 P HA 0.204 nan 4.420 nan 0.000 0.278 246 P C -1.326 176.010 177.300 0.059 0.000 1.258 246 P CA -0.608 62.506 63.100 0.024 0.000 0.811 246 P CB 0.709 32.403 31.700 -0.011 0.000 1.063 247 L N 1.802 123.056 121.223 0.051 0.000 2.385 247 L HA 0.508 4.848 4.340 0.000 0.000 0.273 247 L C -1.305 175.566 176.870 0.001 0.000 0.990 247 L CA -0.994 53.888 54.840 0.071 0.000 0.821 247 L CB 1.458 43.565 42.059 0.078 0.000 1.279 247 L HN 0.156 nan 8.230 nan 0.000 0.412 248 L N 6.265 127.500 121.223 0.019 0.000 2.272 248 L HA 0.560 4.900 4.340 0.000 0.000 0.289 248 L C -0.938 175.939 176.870 0.011 0.000 1.032 248 L CA -0.126 54.708 54.840 -0.009 0.000 0.810 248 L CB 0.845 42.915 42.059 0.018 0.000 1.205 248 L HN 0.435 nan 8.230 nan 0.000 0.422 249 I N 7.189 127.747 120.570 -0.020 0.000 2.312 249 I HA 0.234 4.404 4.170 0.000 0.000 0.291 249 I C 0.039 176.180 176.117 0.040 0.000 1.031 249 I CA -0.118 61.187 61.300 0.008 0.000 1.293 249 I CB 0.632 38.630 38.000 -0.004 0.000 1.403 249 I HN 0.549 nan 8.210 nan 0.000 0.484 250 I N 6.256 126.858 120.570 0.054 0.000 2.347 250 I HA 0.481 4.651 4.170 0.000 0.000 0.283 250 I C 0.436 176.575 176.117 0.037 0.000 1.058 250 I CA -0.215 61.126 61.300 0.069 0.000 1.202 250 I CB 0.925 38.966 38.000 0.068 0.000 1.386 250 I HN 0.624 nan 8.210 nan 0.000 0.475 251 A N 4.397 127.244 122.820 0.046 0.000 2.346 251 A HA 0.415 4.735 4.320 0.000 0.000 0.313 251 A C 1.045 178.652 177.584 0.038 0.000 1.140 251 A CA -0.547 51.511 52.037 0.035 0.000 0.826 251 A CB 1.277 20.302 19.000 0.040 0.000 1.332 251 A HN 0.717 nan 8.150 nan 0.000 0.457 252 E N -0.684 119.535 120.200 0.031 0.000 2.160 252 E HA -0.164 4.186 4.350 0.000 0.000 0.195 252 E C -0.429 176.203 176.600 0.053 0.000 0.991 252 E CA 1.658 58.081 56.400 0.038 0.000 0.810 252 E CB 0.130 29.850 29.700 0.034 0.000 0.742 252 E HN 0.631 nan 8.360 nan 0.000 0.466 253 D N -2.198 118.236 120.400 0.056 0.000 2.766 253 D HA 0.130 4.770 4.640 0.000 0.000 0.244 253 D C -1.959 174.382 176.300 0.069 0.000 1.198 253 D CA -0.498 53.542 54.000 0.067 0.000 0.739 253 D CB 1.812 42.648 40.800 0.060 0.000 1.379 253 D HN -0.143 nan 8.370 nan 0.000 0.437 254 V N 2.561 122.527 119.914 0.087 0.000 2.349 254 V HA 0.460 4.580 4.120 0.000 0.000 0.284 254 V C 0.098 176.247 176.094 0.092 0.000 1.014 254 V CA -0.627 61.728 62.300 0.092 0.000 0.826 254 V CB 1.292 33.187 31.823 0.119 0.000 1.009 254 V HN 0.426 nan 8.190 nan 0.000 0.431 255 E N 2.423 122.666 120.200 0.071 0.000 2.254 255 E HA 0.557 4.907 4.350 0.000 0.000 0.261 255 E C 1.343 177.978 176.600 0.058 0.000 1.051 255 E CA -0.016 56.420 56.400 0.061 0.000 0.902 255 E CB 1.409 31.137 29.700 0.046 0.000 1.168 255 E HN 0.692 nan 8.360 nan 0.000 0.423 256 G N 1.522 110.351 108.800 0.048 0.000 3.903 256 G HA2 -0.471 3.489 3.960 0.000 0.000 0.260 256 G HA3 -0.471 3.489 3.960 0.000 0.000 0.260 256 G C 1.248 176.171 174.900 0.039 0.000 0.882 256 G CA 1.396 46.520 45.100 0.040 0.000 0.749 256 G HN 0.688 nan 8.290 nan 0.000 1.415 257 E N 0.958 121.178 120.200 0.033 0.000 2.048 257 E HA -0.236 4.114 4.350 0.000 0.000 0.202 257 E C 3.010 179.633 176.600 0.038 0.000 1.021 257 E CA 2.198 58.615 56.400 0.029 0.000 0.825 257 E CB -0.701 29.014 29.700 0.024 0.000 0.756 257 E HN 0.518 nan 8.360 nan 0.000 0.454 258 A N 0.801 123.649 122.820 0.047 0.000 1.898 258 A HA -0.154 4.166 4.320 0.000 0.000 0.216 258 A C 2.265 179.900 177.584 0.085 0.000 1.181 258 A CA 1.387 53.459 52.037 0.058 0.000 0.620 258 A CB -0.671 18.363 19.000 0.056 0.000 0.819 258 A HN 0.321 nan 8.150 nan 0.000 0.442 259 L N -0.098 121.185 121.223 0.099 0.000 1.994 259 L HA -0.081 4.259 4.340 0.000 0.000 0.208 259 L C 2.756 179.689 176.870 0.106 0.000 1.071 259 L CA 2.248 57.174 54.840 0.143 0.000 0.745 259 L CB -0.847 41.293 42.059 0.135 0.000 0.892 259 L HN 0.358 nan 8.230 nan 0.000 0.431 260 A N -1.632 121.223 122.820 0.057 0.000 1.927 260 A HA -0.284 4.036 4.320 0.000 0.000 0.220 260 A C 2.279 179.873 177.584 0.017 0.000 1.185 260 A CA 2.640 54.688 52.037 0.020 0.000 0.639 260 A CB -1.314 17.692 19.000 0.010 0.000 0.820 260 A HN 0.557 nan 8.150 nan 0.000 0.451 261 T N 0.268 114.845 114.554 0.038 0.000 2.737 261 T HA -0.029 4.321 4.350 0.000 0.000 0.265 261 T C 1.813 176.552 174.700 0.066 0.000 1.038 261 T CA 1.355 63.477 62.100 0.037 0.000 1.144 261 T CB -0.368 68.522 68.868 0.037 0.000 0.866 261 T HN 0.387 nan 8.240 nan 0.000 0.434 262 L N 0.834 122.128 121.223 0.118 0.000 2.079 262 L HA -0.099 4.241 4.340 0.000 0.000 0.210 262 L C 2.652 179.674 176.870 0.254 0.000 1.081 262 L CA 0.875 55.833 54.840 0.197 0.000 0.752 262 L CB -0.804 41.419 42.059 0.274 0.000 0.896 262 L HN 0.148 nan 8.230 nan 0.000 0.433 263 V N -0.614 119.391 119.914 0.151 0.000 2.295 263 V HA -0.243 3.877 4.120 0.000 0.000 0.246 263 V C 2.422 178.482 176.094 -0.057 0.000 1.049 263 V CA 1.625 63.913 62.300 -0.020 0.000 1.024 263 V CB -0.260 31.466 31.823 -0.162 0.000 0.648 263 V HN 0.201 nan 8.190 nan 0.000 0.447 264 V N 0.485 120.365 119.914 -0.056 0.000 2.407 264 V HA -0.259 3.861 4.120 0.000 0.000 0.248 264 V C 1.972 178.054 176.094 -0.020 0.000 1.055 264 V CA 2.364 64.625 62.300 -0.065 0.000 1.049 264 V CB -0.982 30.808 31.823 -0.054 0.000 0.662 264 V HN 0.632 nan 8.190 nan 0.000 0.455 265 N N 0.032 118.744 118.700 0.021 0.000 2.333 265 N HA -0.103 4.637 4.740 0.000 0.000 0.178 265 N C 1.851 177.390 175.510 0.048 0.000 1.018 265 N CA 1.338 54.407 53.050 0.032 0.000 0.882 265 N CB -0.001 38.509 38.487 0.039 0.000 0.984 265 N HN 0.640 nan 8.380 nan 0.000 0.434 266 T N -1.414 113.193 114.554 0.087 0.000 3.088 266 T HA 0.050 4.400 4.350 0.000 0.000 0.259 266 T C 1.707 176.447 174.700 0.066 0.000 1.122 266 T CA 0.302 62.463 62.100 0.101 0.000 1.095 266 T CB 0.039 69.024 68.868 0.196 0.000 0.930 266 T HN -0.018 nan 8.240 nan 0.000 0.508 267 M N 1.191 120.807 119.600 0.026 0.000 2.200 267 M HA 0.254 4.734 4.480 0.000 0.000 0.265 267 M C 1.952 178.243 176.300 -0.014 0.000 1.066 267 M CA 1.231 56.521 55.300 -0.016 0.000 1.127 267 M CB -0.100 32.449 32.600 -0.085 0.000 1.379 267 M HN 0.068 nan 8.290 nan 0.000 0.420 268 R N -0.796 119.699 120.500 -0.009 0.000 2.356 268 R HA 0.323 4.663 4.340 0.000 0.000 0.234 268 R C 1.172 177.472 176.300 0.000 0.000 0.929 268 R CA 0.540 56.634 56.100 -0.009 0.000 1.084 268 R CB -0.205 30.088 30.300 -0.012 0.000 1.105 268 R HN 0.587 nan 8.270 nan 0.000 0.515 269 G N 1.521 110.327 108.800 0.010 0.000 2.257 269 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 269 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 269 G C 0.996 175.905 174.900 0.016 0.000 0.984 269 G CA 0.678 45.786 45.100 0.013 0.000 0.626 269 G HN 0.330 nan 8.290 nan 0.000 0.540 270 I N -0.232 120.347 120.570 0.015 0.000 2.094 270 I HA -0.203 3.967 4.170 0.000 0.000 0.236 270 I C 1.234 177.364 176.117 0.022 0.000 1.016 270 I CA 2.147 63.456 61.300 0.016 0.000 1.294 270 I CB -0.612 37.397 38.000 0.015 0.000 1.006 270 I HN 0.172 nan 8.210 nan 0.000 0.397 271 V N -0.094 119.838 119.914 0.029 0.000 2.789 271 V HA 0.277 4.397 4.120 0.000 0.000 0.311 271 V C -0.681 175.436 176.094 0.037 0.000 1.073 271 V CA -1.026 61.293 62.300 0.033 0.000 0.921 271 V CB 1.881 33.723 31.823 0.033 0.000 1.009 271 V HN 0.093 nan 8.190 nan 0.000 0.426 272 K N 2.821 123.240 120.400 0.032 0.000 2.219 272 K HA 0.577 4.897 4.320 0.000 0.000 0.280 272 K C -0.835 175.765 176.600 0.000 0.000 1.104 272 K CA 0.072 56.375 56.287 0.025 0.000 0.925 272 K CB 0.883 33.394 32.500 0.018 0.000 1.261 272 K HN 0.479 nan 8.250 nan 0.000 0.445 273 V N 1.640 121.542 119.914 -0.020 0.000 2.656 273 V HA 0.795 4.915 4.120 0.000 0.000 0.307 273 V C -0.585 175.285 176.094 -0.374 0.000 1.051 273 V CA -1.110 61.123 62.300 -0.112 0.000 0.893 273 V CB 1.858 33.647 31.823 -0.057 0.000 0.999 273 V HN 0.692 nan 8.190 nan 0.000 0.426 274 A N 3.266 125.780 122.820 -0.509 0.000 2.393 274 A HA 0.988 5.308 4.320 0.000 0.000 0.306 274 A C -0.412 176.798 177.584 -0.623 0.000 1.050 274 A CA -0.346 51.086 52.037 -1.008 0.000 0.724 274 A CB 1.793 20.489 19.000 -0.507 0.000 1.248 274 A HN 1.442 nan 8.150 nan 0.000 0.424 275 A N 1.206 123.629 122.820 -0.661 0.000 2.355 275 A HA 0.802 5.122 4.320 0.000 0.000 0.317 275 A C -0.307 177.321 177.584 0.074 0.000 1.094 275 A CA -0.183 51.779 52.037 -0.125 0.000 0.764 275 A CB 1.119 20.130 19.000 0.019 0.000 1.230 275 A HN 2.225 nan 8.150 nan 0.000 0.448 276 V N -0.318 119.657 119.914 0.101 0.000 2.876 276 V HA 0.604 4.724 4.120 0.000 0.000 0.312 276 V C -0.339 175.851 176.094 0.160 0.000 1.085 276 V CA -1.251 61.142 62.300 0.154 0.000 0.945 276 V CB 1.465 33.388 31.823 0.167 0.000 1.017 276 V HN 0.868 nan 8.190 nan 0.000 0.428 277 K N 2.014 122.508 120.400 0.156 0.000 2.380 277 K HA 0.549 4.869 4.320 0.000 0.000 0.267 277 K C 0.453 177.141 176.600 0.147 0.000 0.990 277 K CA 0.415 56.781 56.287 0.132 0.000 0.946 277 K CB 0.889 33.457 32.500 0.113 0.000 0.937 277 K HN 1.110 nan 8.250 nan 0.000 0.491 278 A N 3.926 126.784 122.820 0.063 0.000 2.388 278 A HA 0.267 4.587 4.320 0.000 0.000 0.257 278 A C -2.080 175.483 177.584 -0.035 0.000 1.095 278 A CA -1.309 50.703 52.037 -0.041 0.000 0.791 278 A CB -0.214 18.754 19.000 -0.054 0.000 1.029 278 A HN 0.442 nan 8.150 nan 0.000 0.489 279 P HA 0.385 nan 4.420 nan 0.000 0.272 279 P C 0.656 177.956 177.300 -0.000 0.000 1.223 279 P CA 1.420 64.487 63.100 -0.053 0.000 0.784 279 P CB 0.552 32.124 31.700 -0.213 0.000 0.923 280 G N 1.604 110.458 108.800 0.090 0.000 2.796 280 G HA2 -0.037 3.923 3.960 0.000 0.000 0.226 280 G HA3 -0.037 3.923 3.960 0.000 0.000 0.226 280 G C -0.871 174.167 174.900 0.230 0.000 1.381 280 G CA -0.093 45.094 45.100 0.145 0.000 0.867 280 G HN 0.728 nan 8.290 nan 0.000 0.552 281 F N -1.563 118.399 119.950 0.020 0.000 2.629 281 F HA 0.841 5.368 4.527 0.000 0.000 0.316 281 F C 1.065 176.878 175.800 0.021 0.000 1.081 281 F CA 0.182 58.194 58.000 0.020 0.000 0.954 281 F CB 1.083 40.099 39.000 0.027 0.000 1.337 281 F HN 2.453 nan 8.300 nan 0.000 0.474 282 G N 1.673 110.448 108.800 -0.042 0.000 2.611 282 G HA2 -0.337 3.623 3.960 0.000 0.000 0.301 282 G HA3 -0.337 3.623 3.960 0.000 0.000 0.301 282 G C 0.450 175.265 174.900 -0.141 0.000 1.233 282 G CA 0.752 45.775 45.100 -0.129 0.000 0.993 282 G HN 0.844 nan 8.290 nan 0.000 0.553 283 D N 1.144 121.444 120.400 -0.166 0.000 2.084 283 D HA -0.108 4.532 4.640 0.000 0.000 0.194 283 D C 2.522 178.750 176.300 -0.120 0.000 0.990 283 D CA 1.902 55.834 54.000 -0.114 0.000 0.826 283 D CB -0.360 40.382 40.800 -0.097 0.000 0.971 283 D HN 0.715 nan 8.370 nan 0.000 0.453 284 R N 1.181 121.582 120.500 -0.165 0.000 2.249 284 R HA -0.050 4.290 4.340 0.000 0.000 0.230 284 R C 2.116 178.350 176.300 -0.110 0.000 1.121 284 R CA 0.916 56.935 56.100 -0.135 0.000 0.997 284 R CB -0.450 29.760 30.300 -0.150 0.000 0.867 284 R HN 0.101 nan 8.270 nan 0.000 0.465 285 R N 1.729 122.165 120.500 -0.106 0.000 2.073 285 R HA -0.115 4.225 4.340 0.000 0.000 0.234 285 R C 1.471 177.728 176.300 -0.070 0.000 1.134 285 R CA 1.894 57.952 56.100 -0.070 0.000 0.952 285 R CB -0.060 30.221 30.300 -0.032 0.000 0.850 285 R HN 0.305 nan 8.270 nan 0.000 0.433 286 K N 0.171 120.534 120.400 -0.061 0.000 2.009 286 K HA -0.115 4.205 4.320 0.000 0.000 0.210 286 K C 2.179 178.744 176.600 -0.059 0.000 1.049 286 K CA 1.621 57.877 56.287 -0.053 0.000 0.929 286 K CB -0.275 32.200 32.500 -0.042 0.000 0.714 286 K HN 0.231 nan 8.250 nan 0.000 0.440 287 A N 1.241 124.023 122.820 -0.063 0.000 1.940 287 A HA -0.181 4.139 4.320 0.000 0.000 0.219 287 A C 2.141 179.683 177.584 -0.071 0.000 1.176 287 A CA 1.683 53.683 52.037 -0.061 0.000 0.631 287 A CB -0.484 18.478 19.000 -0.063 0.000 0.814 287 A HN 0.217 nan 8.150 nan 0.000 0.446 288 M N -1.184 118.363 119.600 -0.087 0.000 2.193 288 M HA 0.032 4.512 4.480 0.000 0.000 0.265 288 M C 2.198 178.416 176.300 -0.138 0.000 1.071 288 M CA 0.960 56.193 55.300 -0.111 0.000 1.140 288 M CB -0.342 32.182 32.600 -0.126 0.000 1.369 288 M HN 0.414 nan 8.290 nan 0.000 0.423 289 L N 0.281 121.425 121.223 -0.131 0.000 2.043 289 L HA -0.299 4.041 4.340 0.000 0.000 0.212 289 L C 2.639 179.458 176.870 -0.084 0.000 1.075 289 L CA 1.609 56.376 54.840 -0.122 0.000 0.752 289 L CB -0.363 41.644 42.059 -0.087 0.000 0.891 289 L HN 0.343 nan 8.230 nan 0.000 0.432 290 Q N 0.056 119.817 119.800 -0.065 0.000 2.170 290 Q HA -0.223 4.117 4.340 0.000 0.000 0.203 290 Q C 1.658 177.632 176.000 -0.043 0.000 0.976 290 Q CA 1.832 57.608 55.803 -0.046 0.000 0.858 290 Q CB -0.163 28.552 28.738 -0.039 0.000 0.907 290 Q HN 0.453 nan 8.270 nan 0.000 0.433 291 D N -0.301 120.067 120.400 -0.055 0.000 2.123 291 D HA -0.154 4.486 4.640 0.000 0.000 0.196 291 D C 1.810 178.090 176.300 -0.034 0.000 0.992 291 D CA 1.322 55.296 54.000 -0.043 0.000 0.833 291 D CB -0.148 40.623 40.800 -0.048 0.000 0.954 291 D HN 0.392 nan 8.370 nan 0.000 0.455 292 I N 1.104 121.640 120.570 -0.055 0.000 2.252 292 I HA -0.207 3.963 4.170 0.000 0.000 0.245 292 I C 2.534 178.646 176.117 -0.009 0.000 1.102 292 I CA 0.795 62.075 61.300 -0.033 0.000 1.385 292 I CB -0.263 37.691 38.000 -0.077 0.000 1.064 292 I HN -0.091 nan 8.210 nan 0.000 0.414 293 A N 0.834 123.643 122.820 -0.018 0.000 1.859 293 A HA -0.267 4.053 4.320 0.000 0.000 0.217 293 A C 2.404 179.990 177.584 0.003 0.000 1.198 293 A CA 2.826 54.861 52.037 -0.003 0.000 0.629 293 A CB -1.353 17.641 19.000 -0.011 0.000 0.830 293 A HN 0.380 nan 8.150 nan 0.000 0.446 294 T N 0.291 114.843 114.554 -0.004 0.000 2.737 294 T HA -0.158 4.193 4.350 0.000 0.000 0.269 294 T C 1.775 176.479 174.700 0.006 0.000 1.040 294 T CA 1.390 63.490 62.100 -0.000 0.000 1.142 294 T CB -0.314 68.550 68.868 -0.006 0.000 0.861 294 T HN 0.299 nan 8.240 nan 0.000 0.456 295 L N 1.589 122.818 121.223 0.009 0.000 2.141 295 L HA -0.037 4.303 4.340 0.000 0.000 0.209 295 L C 2.280 179.163 176.870 0.022 0.000 1.094 295 L CA 2.110 56.960 54.840 0.017 0.000 0.763 295 L CB -1.081 40.992 42.059 0.024 0.000 0.908 295 L HN 0.473 nan 8.230 nan 0.000 0.437 296 T N -4.929 109.641 114.554 0.027 0.000 3.054 296 T HA 0.270 4.620 4.350 0.000 0.000 0.255 296 T C 1.255 175.978 174.700 0.039 0.000 1.035 296 T CA 0.402 62.524 62.100 0.035 0.000 0.941 296 T CB 0.311 69.207 68.868 0.047 0.000 1.026 296 T HN 0.433 nan 8.240 nan 0.000 0.533 297 G N 0.772 109.590 108.800 0.030 0.000 2.176 297 G HA2 -0.024 3.936 3.960 0.000 0.000 0.252 297 G HA3 -0.024 3.936 3.960 0.000 0.000 0.252 297 G C 0.409 175.330 174.900 0.036 0.000 1.024 297 G CA -0.128 44.990 45.100 0.030 0.000 0.755 297 G HN 1.013 nan 8.290 nan 0.000 0.507 298 G N -1.597 107.223 108.800 0.033 0.000 2.557 298 G HA2 0.728 4.688 3.960 0.000 0.000 0.302 298 G HA3 0.728 4.688 3.960 0.000 0.000 0.302 298 G C -0.336 174.572 174.900 0.013 0.000 1.311 298 G CA 0.277 45.395 45.100 0.030 0.000 1.030 298 G HN 0.708 nan 8.290 nan 0.000 0.509 299 T N 0.087 114.645 114.554 0.006 0.000 2.881 299 T HA 0.371 4.721 4.350 0.000 0.000 0.291 299 T C -0.134 174.562 174.700 -0.006 0.000 0.990 299 T CA -0.311 61.787 62.100 -0.003 0.000 0.976 299 T CB 1.646 70.511 68.868 -0.006 0.000 0.970 299 T HN 0.356 nan 8.240 nan 0.000 0.438 300 V N 4.742 124.650 119.914 -0.010 0.000 2.529 300 V HA 0.150 4.270 4.120 0.000 0.000 0.292 300 V C 0.490 176.577 176.094 -0.011 0.000 1.028 300 V CA 0.044 62.336 62.300 -0.013 0.000 1.074 300 V CB -0.052 31.760 31.823 -0.019 0.000 0.958 300 V HN 0.775 nan 8.190 nan 0.000 0.481 301 I N 5.651 126.215 120.570 -0.010 0.000 2.268 301 I HA 0.215 4.385 4.170 0.000 0.000 0.290 301 I C 0.531 176.644 176.117 -0.007 0.000 1.125 301 I CA 0.167 61.462 61.300 -0.009 0.000 1.236 301 I CB 0.370 38.365 38.000 -0.009 0.000 1.469 301 I HN 0.710 nan 8.210 nan 0.000 0.512 302 S N 2.705 118.400 115.700 -0.008 0.000 2.525 302 S HA 0.371 4.841 4.470 0.000 0.000 0.290 302 S C 0.632 175.229 174.600 -0.005 0.000 1.152 302 S CA -0.838 57.358 58.200 -0.006 0.000 1.072 302 S CB 2.085 65.280 63.200 -0.009 0.000 1.027 302 S HN 0.530 nan 8.310 nan 0.000 0.500 303 E N 1.147 121.346 120.200 -0.002 0.000 2.347 303 E HA -0.111 4.239 4.350 0.000 0.000 0.196 303 E C 1.267 177.866 176.600 -0.002 0.000 1.008 303 E CA 0.711 57.110 56.400 -0.001 0.000 0.852 303 E CB -0.021 29.680 29.700 0.002 0.000 0.783 303 E HN 0.796 nan 8.360 nan 0.000 0.505 304 E N 0.593 120.791 120.200 -0.003 0.000 2.110 304 E HA -0.143 4.207 4.350 0.000 0.000 0.193 304 E C 1.575 178.173 176.600 -0.005 0.000 0.988 304 E CA 0.820 57.218 56.400 -0.004 0.000 0.804 304 E CB -0.035 29.661 29.700 -0.005 0.000 0.745 304 E HN 0.329 nan 8.360 nan 0.000 0.458 305 I N 0.179 120.746 120.570 -0.006 0.000 3.812 305 I HA 0.141 4.311 4.170 0.000 0.000 0.320 305 I C 0.973 177.087 176.117 -0.005 0.000 1.276 305 I CA 0.122 61.418 61.300 -0.006 0.000 1.164 305 I CB -0.124 37.871 38.000 -0.007 0.000 1.009 305 I HN 0.125 nan 8.210 nan 0.000 0.431 306 G N 1.937 110.735 108.800 -0.004 0.000 2.225 306 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 306 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 306 G C 0.062 174.959 174.900 -0.005 0.000 1.060 306 G CA -0.087 45.011 45.100 -0.004 0.000 0.833 306 G HN 0.353 nan 8.290 nan 0.000 0.498 307 M N 0.037 119.633 119.600 -0.005 0.000 2.300 307 M HA 0.507 4.987 4.480 0.000 0.000 0.348 307 M C 0.297 176.593 176.300 -0.006 0.000 1.151 307 M CA -0.310 54.986 55.300 -0.007 0.000 1.046 307 M CB 1.437 34.032 32.600 -0.008 0.000 1.647 307 M HN 0.234 nan 8.290 nan 0.000 0.451 308 E N 1.884 122.080 120.200 -0.007 0.000 2.212 308 E HA 0.324 4.674 4.350 0.000 0.000 0.270 308 E C 0.240 176.835 176.600 -0.009 0.000 0.956 308 E CA -0.572 55.825 56.400 -0.006 0.000 0.825 308 E CB 2.056 31.752 29.700 -0.006 0.000 1.167 308 E HN 0.669 nan 8.360 nan 0.000 0.400 309 L N 1.431 122.650 121.223 -0.007 0.000 2.291 309 L HA -0.129 4.211 4.340 0.000 0.000 0.214 309 L C 1.599 178.461 176.870 -0.014 0.000 1.120 309 L CA 0.922 55.756 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 0.545 nan 8.230 nan 0.000 0.446 310 E N 0.533 120.727 120.200 -0.011 0.000 2.106 310 E HA -0.132 4.218 4.350 0.000 0.000 0.192 310 E C 0.903 177.493 176.600 -0.018 0.000 0.984 310 E CA 0.983 57.375 56.400 -0.013 0.000 0.806 310 E CB 0.034 29.729 29.700 -0.009 0.000 0.750 310 E HN 0.268 nan 8.360 nan 0.000 0.458 311 K N 0.447 120.837 120.400 -0.017 0.000 3.141 311 K HA 0.443 4.763 4.320 0.000 0.000 0.248 311 K C -0.860 175.725 176.600 -0.024 0.000 1.282 311 K CA -0.251 56.024 56.287 -0.019 0.000 1.251 311 K CB 0.925 33.416 32.500 -0.015 0.000 1.533 311 K HN -0.025 nan 8.250 nan 0.000 0.409 312 A N 0.966 123.767 122.820 -0.032 0.000 2.359 312 A HA 0.498 4.818 4.320 0.000 0.000 0.303 312 A C 0.009 177.557 177.584 -0.060 0.000 1.066 312 A CA -0.659 51.353 52.037 -0.041 0.000 0.730 312 A CB 0.943 19.920 19.000 -0.038 0.000 1.211 312 A HN 0.272 nan 8.150 nan 0.000 0.439 313 T N -0.242 114.269 114.554 -0.071 0.000 2.919 313 T HA 0.548 4.898 4.350 0.000 0.000 0.282 313 T C 1.137 175.745 174.700 -0.152 0.000 1.020 313 T CA -0.734 61.308 62.100 -0.097 0.000 0.994 313 T CB 0.447 69.270 68.868 -0.074 0.000 1.180 313 T HN 0.342 nan 8.240 nan 0.000 0.566 314 L N -0.017 121.078 121.223 -0.213 0.000 2.265 314 L HA -0.048 4.292 4.340 0.000 0.000 0.215 314 L C 2.863 179.590 176.870 -0.240 0.000 1.117 314 L CA 1.510 56.124 54.840 -0.376 0.000 0.782 314 L CB -0.544 41.259 42.059 -0.426 0.000 0.914 314 L HN 0.859 nan 8.230 nan 0.000 0.441 315 E N 0.199 120.328 120.200 -0.119 0.000 2.150 315 E HA -0.214 4.136 4.350 0.000 0.000 0.193 315 E C 1.476 178.056 176.600 -0.033 0.000 0.985 315 E CA 1.042 57.412 56.400 -0.049 0.000 0.814 315 E CB 0.202 29.883 29.700 -0.032 0.000 0.752 315 E HN 0.448 nan 8.360 nan 0.000 0.466 316 D N 0.083 120.452 120.400 -0.051 0.000 2.183 316 D HA -0.071 4.569 4.640 0.000 0.000 0.203 316 D C 0.182 176.472 176.300 -0.016 0.000 0.969 316 D CA 0.407 54.388 54.000 -0.031 0.000 0.842 316 D CB 0.098 40.875 40.800 -0.038 0.000 0.957 316 D HN 0.132 nan 8.370 nan 0.000 0.484 317 L N 0.892 122.094 121.223 -0.035 0.000 2.426 317 L HA 0.279 4.619 4.340 0.000 0.000 0.271 317 L C 1.408 178.345 176.870 0.112 0.000 1.169 317 L CA 0.028 54.880 54.840 0.021 0.000 0.836 317 L CB 0.788 42.819 42.059 -0.047 0.000 1.112 317 L HN -0.167 nan 8.230 nan 0.000 0.465 318 G N 1.580 110.453 108.800 0.122 0.000 2.588 318 G HA2 0.520 4.480 3.960 0.000 0.000 0.281 318 G HA3 0.520 4.480 3.960 0.000 0.000 0.281 318 G C -0.935 174.067 174.900 0.170 0.000 1.236 318 G CA -0.224 44.948 45.100 0.121 0.000 0.969 318 G HN 0.553 nan 8.290 nan 0.000 0.504 319 Q N -1.963 117.894 119.800 0.095 0.000 2.435 319 Q HA 0.582 4.922 4.340 0.000 0.000 0.282 319 Q C -1.266 174.732 176.000 -0.003 0.000 1.020 319 Q CA -0.727 55.092 55.803 0.027 0.000 0.820 319 Q CB 2.352 31.088 28.738 -0.003 0.000 1.436 319 Q HN 1.014 nan 8.270 nan 0.000 0.395 320 A N 1.568 124.363 122.820 -0.040 0.000 2.612 320 A HA 0.402 4.722 4.320 0.000 0.000 0.293 320 A C -0.535 177.018 177.584 -0.053 0.000 1.075 320 A CA -0.603 51.417 52.037 -0.029 0.000 0.680 320 A CB 1.496 20.494 19.000 -0.003 0.000 1.279 320 A HN 0.772 nan 8.150 nan 0.000 0.411 321 K N -0.414 119.962 120.400 -0.040 0.000 2.147 321 K HA -0.049 4.271 4.320 0.000 0.000 0.205 321 K C 0.631 177.206 176.600 -0.043 0.000 1.049 321 K CA 1.317 57.578 56.287 -0.045 0.000 0.936 321 K CB 0.110 32.591 32.500 -0.030 0.000 0.722 321 K HN 0.526 nan 8.250 nan 0.000 0.446 322 R N 0.063 120.544 120.500 -0.031 0.000 2.536 322 R HA 0.158 4.498 4.340 0.000 0.000 0.269 322 R C -1.827 174.462 176.300 -0.017 0.000 1.113 322 R CA -0.448 55.637 56.100 -0.025 0.000 0.948 322 R CB 1.921 32.210 30.300 -0.019 0.000 1.237 322 R HN -0.047 nan 8.270 nan 0.000 0.441 323 V N 1.116 121.020 119.914 -0.017 0.000 2.656 323 V HA 0.820 4.940 4.120 0.000 0.000 0.307 323 V C -1.105 174.979 176.094 -0.015 0.000 1.051 323 V CA -0.600 61.691 62.300 -0.015 0.000 0.893 323 V CB 2.053 33.872 31.823 -0.007 0.000 0.999 323 V HN 0.406 nan 8.190 nan 0.000 0.426 324 V N 6.511 126.411 119.914 -0.024 0.000 2.487 324 V HA 0.588 4.708 4.120 0.000 0.000 0.298 324 V C -0.094 175.985 176.094 -0.025 0.000 1.028 324 V CA -0.423 61.870 62.300 -0.012 0.000 0.860 324 V CB 1.583 33.401 31.823 -0.010 0.000 0.991 324 V HN 1.039 nan 8.190 nan 0.000 0.427 325 I N 1.761 122.345 120.570 0.022 0.000 2.447 325 I HA 0.650 4.820 4.170 0.000 0.000 0.287 325 I C -0.539 175.658 176.117 0.134 0.000 1.023 325 I CA -0.417 60.904 61.300 0.035 0.000 1.083 325 I CB 1.897 39.926 38.000 0.048 0.000 1.245 325 I HN 0.452 nan 8.210 nan 0.000 0.434 326 N N 5.350 124.064 118.700 0.023 0.000 2.443 326 N HA 0.169 4.910 4.740 0.000 0.000 0.294 326 N C 0.757 176.100 175.510 -0.278 0.000 1.289 326 N CA -0.508 52.556 53.050 0.024 0.000 0.966 326 N CB 0.748 39.213 38.487 -0.037 0.000 1.122 326 N HN 0.663 nan 8.380 nan 0.000 0.569 327 K N 0.099 120.315 120.400 -0.307 0.000 2.152 327 K HA -0.179 4.141 4.320 0.000 0.000 0.206 327 K C -0.437 175.857 176.600 -0.510 0.000 1.048 327 K CA 1.943 57.847 56.287 -0.639 0.000 0.933 327 K CB -0.009 32.371 32.500 -0.200 0.000 0.721 327 K HN 0.608 nan 8.250 nan 0.000 0.447 328 D N -1.759 118.470 120.400 -0.285 0.000 2.740 328 D HA 0.106 4.746 4.640 0.000 0.000 0.305 328 D C -0.868 175.346 176.300 -0.142 0.000 1.583 328 D CA -0.465 53.421 54.000 -0.189 0.000 0.790 328 D CB 0.878 41.608 40.800 -0.117 0.000 1.187 328 D HN -0.181 nan 8.370 nan 0.000 0.447 329 T N -0.228 114.223 114.554 -0.172 0.000 2.993 329 T HA 0.564 4.914 4.350 0.000 0.000 0.312 329 T C -1.179 173.361 174.700 -0.266 0.000 1.115 329 T CA -0.408 61.578 62.100 -0.191 0.000 1.027 329 T CB 2.118 70.910 68.868 -0.126 0.000 1.116 329 T HN -0.100 nan 8.240 nan 0.000 0.464 330 T N 2.392 116.647 114.554 -0.497 0.000 2.786 330 T HA 0.621 4.971 4.350 0.000 0.000 0.283 330 T C -0.392 173.989 174.700 -0.530 0.000 0.992 330 T CA -0.488 61.259 62.100 -0.589 0.000 0.954 330 T CB 1.380 69.659 68.868 -0.981 0.000 0.934 330 T HN 0.619 nan 8.240 nan 0.000 0.440 331 T N 3.799 118.202 114.554 -0.251 0.000 2.809 331 T HA 0.643 4.993 4.350 0.000 0.000 0.284 331 T C -0.573 174.091 174.700 -0.059 0.000 0.992 331 T CA -0.727 61.292 62.100 -0.136 0.000 0.957 331 T CB 0.158 68.977 68.868 -0.082 0.000 0.942 331 T HN 0.484 nan 8.240 nan 0.000 0.439 332 I N 6.221 126.790 120.570 -0.002 0.000 2.307 332 I HA 0.400 4.570 4.170 0.000 0.000 0.289 332 I C -0.349 175.782 176.117 0.023 0.000 1.021 332 I CA -0.748 60.572 61.300 0.033 0.000 1.224 332 I CB 1.071 39.127 38.000 0.094 0.000 1.376 332 I HN 0.585 nan 8.210 nan 0.000 0.470 333 I N 6.102 126.677 120.570 0.008 0.000 2.330 333 I HA 0.236 4.406 4.170 0.000 0.000 0.289 333 I C -0.269 175.849 176.117 0.001 0.000 1.001 333 I CA -0.257 61.045 61.300 0.003 0.000 1.193 333 I CB 0.929 38.927 38.000 -0.004 0.000 1.345 333 I HN 0.544 nan 8.210 nan 0.000 0.461 334 D N 4.904 125.306 120.400 0.004 0.000 3.241 334 D HA -0.112 4.528 4.640 0.000 0.000 0.248 334 D C 0.212 176.513 176.300 0.001 0.000 1.093 334 D CA 0.891 54.891 54.000 0.001 0.000 0.940 334 D CB -0.340 40.456 40.800 -0.006 0.000 0.980 334 D HN 0.803 nan 8.370 nan 0.000 0.421 335 G N 0.215 109.020 108.800 0.010 0.000 2.467 335 G HA2 0.366 4.326 3.960 0.000 0.000 0.257 335 G HA3 0.366 4.326 3.960 0.000 0.000 0.257 335 G C 1.438 176.343 174.900 0.010 0.000 1.227 335 G CA -0.299 44.809 45.100 0.013 0.000 0.835 335 G HN 0.310 nan 8.290 nan 0.000 0.556 336 V N 2.423 122.343 119.914 0.011 0.000 2.809 336 V HA -0.002 4.118 4.120 0.000 0.000 0.256 336 V C 2.265 178.368 176.094 0.015 0.000 1.080 336 V CA 1.126 63.433 62.300 0.011 0.000 1.102 336 V CB -1.129 30.705 31.823 0.017 0.000 0.705 336 V HN 0.883 nan 8.190 nan 0.000 0.475 337 G N 1.025 109.836 108.800 0.018 0.000 2.238 337 G HA2 -0.060 3.900 3.960 0.000 0.000 0.234 337 G HA3 -0.060 3.900 3.960 0.000 0.000 0.234 337 G C -0.052 174.855 174.900 0.011 0.000 1.181 337 G CA -0.081 45.028 45.100 0.015 0.000 0.871 337 G HN 0.545 nan 8.290 nan 0.000 0.490 338 E N 1.545 121.751 120.200 0.010 0.000 2.366 338 E HA 0.059 4.409 4.350 0.000 0.000 0.266 338 E C 0.971 177.574 176.600 0.005 0.000 1.051 338 E CA -0.254 56.150 56.400 0.007 0.000 0.884 338 E CB 1.360 31.064 29.700 0.007 0.000 1.006 338 E HN 0.679 nan 8.360 nan 0.000 0.417 339 E N 1.522 121.725 120.200 0.004 0.000 2.204 339 E HA -0.241 4.109 4.350 0.000 0.000 0.195 339 E C 1.804 178.405 176.600 0.002 0.000 0.990 339 E CA 0.949 57.350 56.400 0.003 0.000 0.821 339 E CB -0.031 29.670 29.700 0.002 0.000 0.750 339 E HN 0.592 nan 8.360 nan 0.000 0.477 340 A N 1.764 124.585 122.820 0.002 0.000 1.851 340 A HA -0.187 4.133 4.320 0.000 0.000 0.216 340 A C 2.436 180.021 177.584 0.000 0.000 1.195 340 A CA 1.976 54.014 52.037 0.001 0.000 0.622 340 A CB -0.787 18.214 19.000 0.001 0.000 0.831 340 A HN 0.311 nan 8.150 nan 0.000 0.444 341 A N -0.512 122.309 122.820 0.001 0.000 1.898 341 A HA -0.037 4.283 4.320 0.000 0.000 0.216 341 A C 2.173 179.756 177.584 -0.001 0.000 1.181 341 A CA 1.544 53.581 52.037 -0.000 0.000 0.620 341 A CB -0.590 18.411 19.000 0.002 0.000 0.819 341 A HN 0.500 nan 8.150 nan 0.000 0.442 342 I N -1.087 119.483 120.570 0.000 0.000 2.163 342 I HA -0.237 3.933 4.170 0.000 0.000 0.240 342 I C 2.720 178.836 176.117 -0.002 0.000 1.081 342 I CA 1.621 62.921 61.300 -0.000 0.000 1.353 342 I CB -0.274 37.727 38.000 0.003 0.000 1.054 342 I HN 0.305 nan 8.210 nan 0.000 0.407 343 Q N 1.238 121.037 119.800 -0.001 0.000 2.234 343 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 343 Q C 1.991 177.989 176.000 -0.004 0.000 0.980 343 Q CA 1.967 57.769 55.803 -0.002 0.000 0.869 343 Q CB -0.733 28.004 28.738 -0.001 0.000 0.912 343 Q HN 0.515 nan 8.270 nan 0.000 0.436 344 G N -0.423 108.375 108.800 -0.004 0.000 2.403 344 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 344 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 344 G C 1.577 176.472 174.900 -0.007 0.000 1.154 344 G CA 0.634 45.731 45.100 -0.005 0.000 0.784 344 G HN 0.363 nan 8.290 nan 0.000 0.538 345 R N 0.234 120.730 120.500 -0.008 0.000 2.096 345 R HA 0.008 4.348 4.340 0.000 0.000 0.235 345 R C 2.509 178.802 176.300 -0.012 0.000 1.127 345 R CA 1.349 57.443 56.100 -0.011 0.000 0.968 345 R CB -0.754 29.539 30.300 -0.011 0.000 0.861 345 R HN 0.188 nan 8.270 nan 0.000 0.440 346 V N 0.830 120.738 119.914 -0.010 0.000 2.295 346 V HA -0.241 3.879 4.120 0.000 0.000 0.246 346 V C 2.362 178.450 176.094 -0.011 0.000 1.049 346 V CA 1.995 64.289 62.300 -0.010 0.000 1.024 346 V CB -0.945 30.874 31.823 -0.007 0.000 0.648 346 V HN 0.576 nan 8.190 nan 0.000 0.447 347 A N -0.991 121.824 122.820 -0.009 0.000 1.940 347 A HA -0.316 4.004 4.320 0.000 0.000 0.219 347 A C 2.166 179.744 177.584 -0.011 0.000 1.176 347 A CA 2.143 54.175 52.037 -0.009 0.000 0.631 347 A CB -0.488 18.508 19.000 -0.007 0.000 0.814 347 A HN 0.650 nan 8.150 nan 0.000 0.446 348 Q N -0.538 119.255 119.800 -0.012 0.000 1.993 348 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 348 Q C 2.106 178.095 176.000 -0.017 0.000 0.984 348 Q CA 1.764 57.558 55.803 -0.014 0.000 0.837 348 Q CB -0.361 28.368 28.738 -0.015 0.000 0.902 348 Q HN 0.753 nan 8.270 nan 0.000 0.423 349 I N 0.221 120.780 120.570 -0.020 0.000 2.208 349 I HA -0.288 3.882 4.170 0.000 0.000 0.245 349 I C 2.540 178.644 176.117 -0.022 0.000 1.097 349 I CA 1.054 62.340 61.300 -0.024 0.000 1.363 349 I CB -0.286 37.698 38.000 -0.026 0.000 1.051 349 I HN 0.143 nan 8.210 nan 0.000 0.413 350 R N 0.573 121.062 120.500 -0.018 0.000 2.127 350 R HA -0.201 4.139 4.340 0.000 0.000 0.238 350 R C 2.305 178.596 176.300 -0.015 0.000 1.134 350 R CA 1.419 57.509 56.100 -0.016 0.000 0.975 350 R CB -0.056 30.236 30.300 -0.012 0.000 0.865 350 R HN 0.444 nan 8.270 nan 0.000 0.447 351 Q N -0.678 119.114 119.800 -0.014 0.000 2.212 351 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 351 Q C 1.970 177.961 176.000 -0.015 0.000 0.950 351 Q CA 0.849 56.644 55.803 -0.013 0.000 0.863 351 Q CB 0.310 29.041 28.738 -0.011 0.000 0.944 351 Q HN 0.478 nan 8.270 nan 0.000 0.465 352 Q N 0.393 120.182 119.800 -0.018 0.000 2.135 352 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 352 Q C 2.093 178.080 176.000 -0.022 0.000 0.981 352 Q CA 1.075 56.865 55.803 -0.021 0.000 0.856 352 Q CB -0.274 28.448 28.738 -0.027 0.000 0.902 352 Q HN 0.468 nan 8.270 nan 0.000 0.425 353 I N 1.452 122.008 120.570 -0.023 0.000 2.264 353 I HA -0.257 3.913 4.170 0.000 0.000 0.248 353 I C 2.117 178.225 176.117 -0.015 0.000 1.111 353 I CA 1.110 62.397 61.300 -0.022 0.000 1.382 353 I CB -0.345 37.642 38.000 -0.022 0.000 1.060 353 I HN 0.175 nan 8.210 nan 0.000 0.418 354 E N 1.024 121.217 120.200 -0.013 0.000 2.152 354 E HA -0.170 4.180 4.350 0.000 0.000 0.192 354 E C 1.651 178.246 176.600 -0.008 0.000 0.983 354 E CA 1.030 57.424 56.400 -0.009 0.000 0.818 354 E CB -0.243 29.452 29.700 -0.008 0.000 0.758 354 E HN 0.646 nan 8.360 nan 0.000 0.467 355 E N 0.943 121.138 120.200 -0.009 0.000 2.474 355 E HA 0.219 4.569 4.350 0.000 0.000 0.194 355 E C 0.405 177.001 176.600 -0.006 0.000 1.041 355 E CA -0.008 56.388 56.400 -0.007 0.000 0.874 355 E CB 0.373 30.068 29.700 -0.008 0.000 0.914 355 E HN 0.059 nan 8.360 nan 0.000 0.498 356 A N 1.793 124.607 122.820 -0.009 0.000 2.548 356 A HA 0.059 4.379 4.320 0.000 0.000 0.247 356 A C 1.162 178.747 177.584 0.001 0.000 1.067 356 A CA 0.340 52.373 52.037 -0.007 0.000 0.757 356 A CB -0.077 18.915 19.000 -0.014 0.000 0.996 356 A HN 0.231 nan 8.150 nan 0.000 0.504 357 T N -0.723 113.835 114.554 0.007 0.000 3.145 357 T HA 0.405 4.755 4.350 0.000 0.000 0.255 357 T C 0.359 175.072 174.700 0.021 0.000 1.039 357 T CA 0.378 62.486 62.100 0.012 0.000 0.928 357 T CB -0.294 68.580 68.868 0.011 0.000 1.029 357 T HN 1.104 nan 8.240 nan 0.000 0.554 358 S N -0.233 115.484 115.700 0.028 0.000 2.546 358 S HA 0.347 4.817 4.470 0.000 0.000 0.272 358 S C -0.105 174.526 174.600 0.053 0.000 1.140 358 S CA -0.628 57.602 58.200 0.050 0.000 0.920 358 S CB 1.632 64.878 63.200 0.076 0.000 1.083 358 S HN 0.024 nan 8.310 nan 0.000 0.476 359 D N 2.330 122.768 120.400 0.063 0.000 2.104 359 D HA -0.124 4.516 4.640 0.000 0.000 0.194 359 D C 1.361 177.702 176.300 0.069 0.000 0.994 359 D CA 1.667 55.701 54.000 0.056 0.000 0.830 359 D CB -0.320 40.519 40.800 0.064 0.000 0.959 359 D HN 0.733 nan 8.370 nan 0.000 0.452 360 Y N 2.085 122.387 120.300 0.002 0.000 2.081 360 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 360 Y C 1.672 177.570 175.900 -0.004 0.000 1.163 360 Y CA 2.166 60.268 58.100 0.003 0.000 1.135 360 Y CB -0.483 37.981 38.460 0.006 0.000 0.970 360 Y HN -0.072 nan 8.280 nan 0.000 0.498 361 D N -0.751 119.616 120.400 -0.055 0.000 2.097 361 D HA -0.173 4.467 4.640 0.000 0.000 0.195 361 D C 2.280 178.498 176.300 -0.136 0.000 0.989 361 D CA 1.636 55.562 54.000 -0.124 0.000 0.827 361 D CB -0.275 40.514 40.800 -0.019 0.000 0.966 361 D HN 0.255 nan 8.370 nan 0.000 0.456 362 R N 0.777 121.231 120.500 -0.077 0.000 2.094 362 R HA -0.186 4.154 4.340 0.000 0.000 0.239 362 R C 1.919 178.167 176.300 -0.087 0.000 1.137 362 R CA 1.515 57.577 56.100 -0.063 0.000 0.943 362 R CB -0.036 30.246 30.300 -0.029 0.000 0.850 362 R HN 0.204 nan 8.270 nan 0.000 0.433 363 E N 0.541 120.676 120.200 -0.107 0.000 2.077 363 E HA -0.204 4.146 4.350 0.000 0.000 0.193 363 E C 1.902 178.411 176.600 -0.150 0.000 0.989 363 E CA 0.928 57.263 56.400 -0.108 0.000 0.800 363 E CB -0.155 29.490 29.700 -0.091 0.000 0.746 363 E HN 0.226 nan 8.360 nan 0.000 0.452 364 K N 0.928 121.173 120.400 -0.257 0.000 2.057 364 K HA -0.036 4.284 4.320 0.000 0.000 0.207 364 K C 2.409 178.919 176.600 -0.150 0.000 1.049 364 K CA 0.645 56.778 56.287 -0.257 0.000 0.931 364 K CB -0.527 31.733 32.500 -0.399 0.000 0.714 364 K HN 0.192 nan 8.250 nan 0.000 0.440 365 L N 0.785 121.931 121.223 -0.128 0.000 2.056 365 L HA -0.178 4.162 4.340 0.000 0.000 0.207 365 L C 2.510 179.342 176.870 -0.062 0.000 1.078 365 L CA 1.177 55.967 54.840 -0.084 0.000 0.749 365 L CB -0.436 41.580 42.059 -0.071 0.000 0.901 365 L HN 0.199 nan 8.230 nan 0.000 0.433 366 Q N -0.112 119.653 119.800 -0.059 0.000 2.181 366 Q HA -0.243 4.097 4.340 0.000 0.000 0.205 366 Q C 2.073 178.053 176.000 -0.034 0.000 0.980 366 Q CA 1.494 57.273 55.803 -0.040 0.000 0.862 366 Q CB -0.091 28.626 28.738 -0.035 0.000 0.905 366 Q HN 0.540 nan 8.270 nan 0.000 0.429 367 E N 0.280 120.454 120.200 -0.044 0.000 2.072 367 E HA -0.139 4.211 4.350 0.000 0.000 0.191 367 E C 2.078 178.665 176.600 -0.022 0.000 0.985 367 E CA 0.587 56.969 56.400 -0.029 0.000 0.801 367 E CB 0.062 29.741 29.700 -0.035 0.000 0.750 367 E HN 0.254 nan 8.360 nan 0.000 0.452 368 R N 0.502 120.982 120.500 -0.034 0.000 2.083 368 R HA -0.146 4.194 4.340 0.000 0.000 0.237 368 R C 2.719 179.008 176.300 -0.019 0.000 1.137 368 R CA 1.733 57.816 56.100 -0.029 0.000 0.951 368 R CB -0.785 29.489 30.300 -0.043 0.000 0.851 368 R HN 0.228 nan 8.270 nan 0.000 0.434 369 V N -1.310 118.592 119.914 -0.021 0.000 2.295 369 V HA -0.118 4.002 4.120 0.000 0.000 0.246 369 V C 2.395 178.484 176.094 -0.007 0.000 1.049 369 V CA 1.788 64.079 62.300 -0.014 0.000 1.024 369 V CB -1.165 30.648 31.823 -0.016 0.000 0.648 369 V HN 0.251 nan 8.190 nan 0.000 0.447 370 A N 0.537 123.352 122.820 -0.007 0.000 1.908 370 A HA -0.236 4.084 4.320 0.000 0.000 0.218 370 A C 2.346 179.933 177.584 0.006 0.000 1.181 370 A CA 2.446 54.482 52.037 -0.002 0.000 0.627 370 A CB -0.644 18.355 19.000 -0.002 0.000 0.818 370 A HN 0.651 nan 8.150 nan 0.000 0.445 371 K N -1.286 119.120 120.400 0.010 0.000 2.025 371 K HA -0.043 4.277 4.320 0.000 0.000 0.207 371 K C 1.879 178.492 176.600 0.020 0.000 1.049 371 K CA 1.229 57.530 56.287 0.023 0.000 0.933 371 K CB -0.278 32.243 32.500 0.034 0.000 0.714 371 K HN 0.335 nan 8.250 nan 0.000 0.438 372 L N 0.521 121.750 121.223 0.011 0.000 2.109 372 L HA -0.027 4.313 4.340 0.000 0.000 0.207 372 L C 2.002 178.876 176.870 0.007 0.000 1.086 372 L CA 1.562 56.407 54.840 0.008 0.000 0.760 372 L CB -0.528 41.530 42.059 -0.001 0.000 0.910 372 L HN 0.105 nan 8.230 nan 0.000 0.437 373 A N -1.656 121.166 122.820 0.004 0.000 2.132 373 A HA 0.228 4.548 4.320 0.000 0.000 0.213 373 A C 2.182 179.768 177.584 0.004 0.000 1.154 373 A CA 0.813 52.851 52.037 0.002 0.000 0.753 373 A CB -0.765 18.234 19.000 -0.001 0.000 0.826 373 A HN 0.432 nan 8.150 nan 0.000 0.469 374 G N -0.925 107.879 108.800 0.007 0.000 2.492 374 G HA2 0.390 4.350 3.960 0.000 0.000 0.214 374 G HA3 0.390 4.350 3.960 0.000 0.000 0.214 374 G C 1.147 176.051 174.900 0.008 0.000 1.147 374 G CA 0.670 45.774 45.100 0.006 0.000 0.809 374 G HN 1.542 nan 8.290 nan 0.000 0.533 375 G N -1.287 107.520 108.800 0.011 0.000 2.562 375 G HA2 -0.049 3.911 3.960 0.000 0.000 0.250 375 G HA3 -0.049 3.911 3.960 0.000 0.000 0.250 375 G C -0.590 174.317 174.900 0.011 0.000 1.269 375 G CA -0.058 45.049 45.100 0.012 0.000 0.919 375 G HN 1.090 nan 8.290 nan 0.000 0.574 376 V N 0.412 120.331 119.914 0.008 0.000 2.668 376 V HA 0.695 4.815 4.120 0.000 0.000 0.304 376 V C 0.639 176.735 176.094 0.003 0.000 1.071 376 V CA -0.027 62.277 62.300 0.006 0.000 0.894 376 V CB 1.308 33.134 31.823 0.006 0.000 1.008 376 V HN 2.114 nan 8.190 nan 0.000 0.425 377 A N 4.599 127.420 122.820 0.002 0.000 2.363 377 A HA 0.737 5.057 4.320 0.000 0.000 0.270 377 A C -0.450 177.134 177.584 0.001 0.000 1.121 377 A CA -0.254 51.783 52.037 0.001 0.000 0.800 377 A CB 0.759 19.759 19.000 0.001 0.000 1.052 377 A HN 0.801 nan 8.150 nan 0.000 0.493 378 V N 4.647 124.561 119.914 0.001 0.000 2.376 378 V HA 0.273 4.393 4.120 0.000 0.000 0.287 378 V C -0.219 175.876 176.094 0.001 0.000 1.015 378 V CA -0.126 62.174 62.300 0.000 0.000 0.834 378 V CB 1.149 32.971 31.823 -0.001 0.000 1.001 378 V HN 0.746 nan 8.190 nan 0.000 0.428 379 I N 5.267 125.838 120.570 0.002 0.000 2.312 379 I HA 0.331 4.501 4.170 0.000 0.000 0.291 379 I C 0.349 176.466 176.117 0.001 0.000 1.031 379 I CA -0.209 61.092 61.300 0.002 0.000 1.293 379 I CB 0.788 38.790 38.000 0.004 0.000 1.403 379 I HN 0.476 nan 8.210 nan 0.000 0.484 380 K N 5.885 126.285 120.400 0.000 0.000 2.240 380 K HA 0.468 4.788 4.320 0.000 0.000 0.271 380 K C -0.892 175.708 176.600 -0.000 0.000 1.018 380 K CA -0.638 55.649 56.287 -0.001 0.000 0.874 380 K CB 2.066 34.565 32.500 -0.002 0.000 1.098 380 K HN 0.310 nan 8.250 nan 0.000 0.458 381 V N 2.825 122.739 119.914 -0.000 0.000 2.406 381 V HA 0.256 4.376 4.120 0.000 0.000 0.272 381 V C 0.715 176.809 176.094 -0.001 0.000 1.043 381 V CA -0.691 61.609 62.300 0.000 0.000 0.915 381 V CB 1.163 32.987 31.823 0.001 0.000 0.988 381 V HN 0.902 nan 8.190 nan 0.000 0.466 382 G N 3.264 112.063 108.800 -0.001 0.000 2.425 382 G HA2 0.773 4.733 3.960 0.000 0.000 0.302 382 G HA3 0.773 4.733 3.960 0.000 0.000 0.302 382 G C -0.379 174.521 174.900 -0.001 0.000 1.159 382 G CA 0.256 45.355 45.100 -0.001 0.000 0.865 382 G HN 1.211 nan 8.290 nan 0.000 0.515 383 A N -0.215 122.604 122.820 -0.002 0.000 2.536 383 A HA 0.784 5.104 4.320 0.000 0.000 0.293 383 A C 0.734 178.317 177.584 -0.002 0.000 1.119 383 A CA 0.363 52.399 52.037 -0.002 0.000 0.654 383 A CB 0.460 19.459 19.000 -0.002 0.000 1.291 383 A HN 1.744 nan 8.150 nan 0.000 0.439 384 A N -0.593 122.226 122.820 -0.002 0.000 1.935 384 A HA 0.458 4.778 4.320 0.000 0.000 0.214 384 A C 1.184 178.767 177.584 -0.002 0.000 1.178 384 A CA 2.202 54.238 52.037 -0.002 0.000 0.640 384 A CB -0.475 18.524 19.000 -0.002 0.000 0.825 384 A HN 2.040 nan 8.150 nan 0.000 0.447 385 T N -4.397 110.156 114.554 -0.002 0.000 2.906 385 T HA 0.469 4.819 4.350 0.000 0.000 0.295 385 T C 0.434 175.132 174.700 -0.003 0.000 1.075 385 T CA 0.055 62.153 62.100 -0.003 0.000 1.005 385 T CB 1.894 70.761 68.868 -0.003 0.000 1.136 385 T HN 0.233 nan 8.240 nan 0.000 0.498 386 E N 0.224 120.422 120.200 -0.003 0.000 2.114 386 E HA -0.184 4.166 4.350 0.000 0.000 0.199 386 E C 1.775 178.373 176.600 -0.003 0.000 1.008 386 E CA 1.824 58.222 56.400 -0.003 0.000 0.810 386 E CB -0.248 29.450 29.700 -0.003 0.000 0.739 386 E HN 0.558 nan 8.360 nan 0.000 0.456 387 V N 0.700 120.612 119.914 -0.003 0.000 2.358 387 V HA -0.214 3.906 4.120 0.000 0.000 0.246 387 V C 2.106 178.198 176.094 -0.003 0.000 1.047 387 V CA 2.126 64.424 62.300 -0.003 0.000 1.035 387 V CB -0.547 31.274 31.823 -0.003 0.000 0.658 387 V HN 0.249 nan 8.190 nan 0.000 0.452 388 E N -0.648 119.550 120.200 -0.003 0.000 2.204 388 E HA -0.157 4.193 4.350 0.000 0.000 0.194 388 E C 2.131 178.729 176.600 -0.003 0.000 0.989 388 E CA 0.924 57.323 56.400 -0.003 0.000 0.824 388 E CB -0.086 29.612 29.700 -0.003 0.000 0.756 388 E HN 0.460 nan 8.360 nan 0.000 0.477 389 M N 0.650 120.248 119.600 -0.003 0.000 2.134 389 M HA -0.121 4.359 4.480 0.000 0.000 0.262 389 M C 1.591 177.890 176.300 -0.002 0.000 1.076 389 M CA 1.257 56.556 55.300 -0.002 0.000 1.143 389 M CB 0.030 32.629 32.600 -0.002 0.000 1.346 389 M HN -0.121 nan 8.290 nan 0.000 0.421 390 K N 0.504 120.902 120.400 -0.003 0.000 2.152 390 K HA -0.203 4.117 4.320 0.000 0.000 0.206 390 K C 1.790 178.388 176.600 -0.003 0.000 1.048 390 K CA 1.356 57.641 56.287 -0.003 0.000 0.933 390 K CB -0.653 31.845 32.500 -0.004 0.000 0.721 390 K HN 0.575 nan 8.250 nan 0.000 0.447 391 E N 1.281 121.479 120.200 -0.003 0.000 2.028 391 E HA -0.168 4.182 4.350 0.000 0.000 0.190 391 E C 2.113 178.712 176.600 -0.003 0.000 0.984 391 E CA 1.025 57.422 56.400 -0.004 0.000 0.800 391 E CB 0.091 29.788 29.700 -0.004 0.000 0.758 391 E HN 0.184 nan 8.360 nan 0.000 0.448 392 K N 1.031 121.429 120.400 -0.002 0.000 2.057 392 K HA -0.207 4.113 4.320 0.000 0.000 0.207 392 K C 2.305 178.906 176.600 0.000 0.000 1.049 392 K CA 1.470 57.757 56.287 -0.001 0.000 0.931 392 K CB -0.080 32.420 32.500 -0.001 0.000 0.714 392 K HN -0.058 nan 8.250 nan 0.000 0.440 393 K N 0.198 120.598 120.400 0.000 0.000 2.044 393 K HA -0.194 4.126 4.320 0.000 0.000 0.210 393 K C 1.950 178.551 176.600 0.002 0.000 1.049 393 K CA 1.534 57.822 56.287 0.001 0.000 0.927 393 K CB -0.232 32.268 32.500 0.000 0.000 0.713 393 K HN 0.236 nan 8.250 nan 0.000 0.443 394 A N 1.215 124.034 122.820 -0.001 0.000 1.933 394 A HA -0.153 4.167 4.320 0.000 0.000 0.218 394 A C 2.125 179.708 177.584 -0.001 0.000 1.175 394 A CA 1.394 53.429 52.037 -0.003 0.000 0.628 394 A CB -0.445 18.551 19.000 -0.007 0.000 0.814 394 A HN 0.331 nan 8.150 nan 0.000 0.444 395 R N -0.791 119.709 120.500 0.000 0.000 2.092 395 R HA -0.056 4.284 4.340 0.000 0.000 0.231 395 R C 2.035 178.340 176.300 0.009 0.000 1.119 395 R CA 1.379 57.480 56.100 0.002 0.000 0.970 395 R CB -0.348 29.953 30.300 0.001 0.000 0.864 395 R HN 0.405 nan 8.270 nan 0.000 0.440 396 V N 0.864 120.784 119.914 0.009 0.000 2.358 396 V HA -0.225 3.895 4.120 0.000 0.000 0.246 396 V C 1.925 178.033 176.094 0.023 0.000 1.047 396 V CA 1.765 64.073 62.300 0.014 0.000 1.035 396 V CB -0.379 31.450 31.823 0.010 0.000 0.658 396 V HN 0.347 nan 8.190 nan 0.000 0.452 397 E N -0.107 120.105 120.200 0.021 0.000 2.058 397 E HA -0.244 4.106 4.350 0.000 0.000 0.194 397 E C 2.030 178.662 176.600 0.052 0.000 0.997 397 E CA 1.608 58.028 56.400 0.033 0.000 0.801 397 E CB -0.144 29.567 29.700 0.018 0.000 0.746 397 E HN 0.597 nan 8.360 nan 0.000 0.450 398 D N -0.052 120.365 120.400 0.028 0.000 2.117 398 D HA -0.117 4.523 4.640 0.000 0.000 0.198 398 D C 1.894 178.234 176.300 0.067 0.000 0.982 398 D CA 1.210 55.227 54.000 0.030 0.000 0.828 398 D CB -0.192 40.607 40.800 -0.001 0.000 0.967 398 D HN 0.161 nan 8.370 nan 0.000 0.464 399 A N 0.976 123.824 122.820 0.046 0.000 1.902 399 A HA -0.153 4.167 4.320 0.000 0.000 0.217 399 A C 2.168 179.784 177.584 0.052 0.000 1.181 399 A CA 0.979 53.041 52.037 0.042 0.000 0.623 399 A CB -0.676 18.339 19.000 0.025 0.000 0.818 399 A HN 0.225 nan 8.150 nan 0.000 0.443 400 L N -0.675 120.581 121.223 0.056 0.000 1.994 400 L HA -0.203 4.137 4.340 0.000 0.000 0.208 400 L C 2.400 179.305 176.870 0.058 0.000 1.071 400 L CA 2.723 57.590 54.840 0.046 0.000 0.745 400 L CB -0.959 41.126 42.059 0.042 0.000 0.892 400 L HN 0.616 nan 8.230 nan 0.000 0.431 401 H N -0.227 118.843 119.070 0.001 0.000 2.321 401 H HA -0.209 4.347 4.556 0.000 0.000 0.295 401 H C 1.933 177.264 175.328 0.004 0.000 1.102 401 H CA 2.047 58.096 56.048 0.002 0.000 1.266 401 H CB 0.028 29.791 29.762 0.001 0.000 1.363 401 H HN 0.502 nan 8.280 nan 0.000 0.492 402 A N -0.197 122.726 122.820 0.172 0.000 1.902 402 A HA -0.149 4.171 4.320 0.000 0.000 0.217 402 A C 2.688 180.285 177.584 0.022 0.000 1.181 402 A CA 2.129 54.226 52.037 0.100 0.000 0.623 402 A CB -0.961 18.091 19.000 0.087 0.000 0.818 402 A HN 0.535 nan 8.150 nan 0.000 0.443 403 T N -0.728 113.834 114.554 0.013 0.000 2.821 403 T HA -0.110 4.240 4.350 0.000 0.000 0.267 403 T C 2.157 176.843 174.700 -0.025 0.000 1.046 403 T CA 1.266 63.365 62.100 -0.002 0.000 1.139 403 T CB -0.219 68.650 68.868 0.003 0.000 0.871 403 T HN 0.310 nan 8.240 nan 0.000 0.454 404 R N 1.619 122.086 120.500 -0.055 0.000 2.073 404 R HA 0.111 4.451 4.340 0.000 0.000 0.234 404 R C 2.602 178.854 176.300 -0.080 0.000 1.134 404 R CA 1.780 57.833 56.100 -0.079 0.000 0.952 404 R CB -1.169 29.049 30.300 -0.137 0.000 0.850 404 R HN 0.401 nan 8.270 nan 0.000 0.433 405 A N 0.591 123.350 122.820 -0.102 0.000 1.917 405 A HA -0.147 4.173 4.320 0.000 0.000 0.219 405 A C 2.373 179.942 177.584 -0.026 0.000 1.182 405 A CA 2.238 54.236 52.037 -0.064 0.000 0.633 405 A CB -0.831 18.143 19.000 -0.043 0.000 0.819 405 A HN 0.446 nan 8.150 nan 0.000 0.448 406 A N -0.892 121.919 122.820 -0.015 0.000 1.972 406 A HA 0.036 4.356 4.320 0.000 0.000 0.219 406 A C 2.216 179.796 177.584 -0.007 0.000 1.169 406 A CA 1.696 53.730 52.037 -0.004 0.000 0.635 406 A CB -0.768 18.233 19.000 0.002 0.000 0.810 406 A HN 0.386 nan 8.150 nan 0.000 0.446 407 V N 0.017 119.923 119.914 -0.014 0.000 2.427 407 V HA -0.235 3.885 4.120 0.000 0.000 0.248 407 V C 2.375 178.462 176.094 -0.011 0.000 1.051 407 V CA 2.198 64.491 62.300 -0.012 0.000 1.048 407 V CB -0.699 31.114 31.823 -0.016 0.000 0.666 407 V HN 0.651 nan 8.190 nan 0.000 0.456 408 E N -0.218 119.972 120.200 -0.016 0.000 2.077 408 E HA -0.193 4.157 4.350 0.000 0.000 0.193 408 E C 1.597 178.194 176.600 -0.006 0.000 0.989 408 E CA 1.492 57.884 56.400 -0.012 0.000 0.800 408 E CB 0.027 29.716 29.700 -0.017 0.000 0.746 408 E HN 0.669 nan 8.360 nan 0.000 0.452 409 E N -1.275 118.923 120.200 -0.004 0.000 2.712 409 E HA 0.215 4.565 4.350 0.000 0.000 0.221 409 E C 0.216 176.818 176.600 0.003 0.000 0.943 409 E CA 0.138 56.538 56.400 0.001 0.000 1.259 409 E CB 1.738 31.439 29.700 0.002 0.000 1.167 409 E HN 0.212 nan 8.360 nan 0.000 0.569 410 G N 1.338 110.140 108.800 0.003 0.000 2.698 410 G HA2 -0.186 3.774 3.960 0.000 0.000 0.225 410 G HA3 -0.186 3.774 3.960 0.000 0.000 0.225 410 G C -0.356 174.549 174.900 0.008 0.000 1.345 410 G CA -0.482 44.621 45.100 0.005 0.000 0.871 410 G HN 0.507 nan 8.290 nan 0.000 0.540 411 V N -2.608 117.312 119.914 0.010 0.000 3.001 411 V HA 0.984 5.104 4.120 0.000 0.000 0.314 411 V C 0.608 176.711 176.094 0.015 0.000 1.099 411 V CA 0.042 62.349 62.300 0.013 0.000 0.989 411 V CB 1.315 33.146 31.823 0.012 0.000 1.040 411 V HN 2.424 nan 8.190 nan 0.000 0.434 412 V N -0.823 119.101 119.914 0.017 0.000 3.160 412 V HA 1.007 5.127 4.120 0.000 0.000 0.310 412 V C 0.481 176.587 176.094 0.020 0.000 1.181 412 V CA -0.737 61.575 62.300 0.019 0.000 1.047 412 V CB 1.223 33.058 31.823 0.020 0.000 1.068 412 V HN 2.026 nan 8.190 nan 0.000 0.441 413 A N 0.875 123.709 122.820 0.023 0.000 2.546 413 A HA 0.601 4.921 4.320 0.000 0.000 0.243 413 A C 0.901 178.497 177.584 0.021 0.000 1.063 413 A CA 0.718 52.769 52.037 0.023 0.000 0.757 413 A CB -0.566 18.453 19.000 0.030 0.000 0.991 413 A HN 1.982 nan 8.150 nan 0.000 0.503 414 G N 0.379 109.188 108.800 0.015 0.000 2.508 414 G HA2 0.533 4.493 3.960 0.000 0.000 0.278 414 G HA3 0.533 4.493 3.960 0.000 0.000 0.278 414 G C 1.127 176.036 174.900 0.016 0.000 1.389 414 G CA -0.058 45.051 45.100 0.014 0.000 1.050 414 G HN 2.290 nan 8.290 nan 0.000 0.522 415 G N -2.362 106.448 108.800 0.017 0.000 2.160 415 G HA2 0.216 4.176 3.960 0.000 0.000 0.251 415 G HA3 0.216 4.176 3.960 0.000 0.000 0.251 415 G C 1.530 176.451 174.900 0.036 0.000 1.008 415 G CA 1.048 46.163 45.100 0.026 0.000 0.724 415 G HN 2.500 nan 8.290 nan 0.000 0.514 416 G N -2.152 106.666 108.800 0.030 0.000 2.189 416 G HA2 -0.145 3.815 3.960 0.000 0.000 0.267 416 G HA3 -0.145 3.815 3.960 0.000 0.000 0.267 416 G C 2.013 176.934 174.900 0.035 0.000 0.975 416 G CA 2.049 47.168 45.100 0.031 0.000 0.644 416 G HN 2.198 nan 8.290 nan 0.000 0.537 417 V N -0.166 119.771 119.914 0.038 0.000 2.548 417 V HA 0.270 4.390 4.120 0.000 0.000 0.249 417 V C 2.867 178.986 176.094 0.041 0.000 1.055 417 V CA 2.353 64.680 62.300 0.045 0.000 1.065 417 V CB -0.662 31.192 31.823 0.051 0.000 0.681 417 V HN 1.482 nan 8.190 nan 0.000 0.462 418 A N 0.710 123.551 122.820 0.034 0.000 1.884 418 A HA -0.210 4.110 4.320 0.000 0.000 0.219 418 A C 2.240 179.841 177.584 0.028 0.000 1.197 418 A CA 2.591 54.646 52.037 0.030 0.000 0.637 418 A CB -0.911 18.105 19.000 0.026 0.000 0.827 418 A HN 0.623 nan 8.150 nan 0.000 0.450 419 L N -1.145 120.094 121.223 0.026 0.000 2.141 419 L HA -0.090 4.250 4.340 0.000 0.000 0.209 419 L C 2.466 179.351 176.870 0.025 0.000 1.094 419 L CA 0.928 55.782 54.840 0.023 0.000 0.763 419 L CB -0.309 41.763 42.059 0.021 0.000 0.908 419 L HN 0.410 nan 8.230 nan 0.000 0.437 420 I N -0.929 119.659 120.570 0.030 0.000 2.439 420 I HA -0.197 3.973 4.170 0.000 0.000 0.251 420 I C 2.612 178.750 176.117 0.035 0.000 1.139 420 I CA 0.590 61.910 61.300 0.033 0.000 1.438 420 I CB -0.058 37.966 38.000 0.041 0.000 1.085 420 I HN 0.204 nan 8.210 nan 0.000 0.427 421 R N -0.045 120.478 120.500 0.038 0.000 2.090 421 R HA -0.031 4.309 4.340 0.000 0.000 0.228 421 R C 2.196 178.513 176.300 0.028 0.000 1.110 421 R CA 0.948 57.071 56.100 0.038 0.000 0.973 421 R CB -0.796 29.529 30.300 0.041 0.000 0.869 421 R HN 0.227 nan 8.270 nan 0.000 0.440 422 V N 1.263 121.191 119.914 0.024 0.000 2.295 422 V HA -0.227 3.893 4.120 0.000 0.000 0.246 422 V C 2.525 178.628 176.094 0.015 0.000 1.049 422 V CA 1.884 64.194 62.300 0.017 0.000 1.024 422 V CB -0.869 30.963 31.823 0.015 0.000 0.648 422 V HN 0.305 nan 8.190 nan 0.000 0.447 423 A N 0.844 123.674 122.820 0.017 0.000 1.892 423 A HA -0.267 4.053 4.320 0.000 0.000 0.218 423 A C 2.535 180.127 177.584 0.014 0.000 1.188 423 A CA 2.708 54.753 52.037 0.014 0.000 0.631 423 A CB -0.963 18.046 19.000 0.015 0.000 0.822 423 A HN 0.718 nan 8.150 nan 0.000 0.447 424 S N -0.422 115.288 115.700 0.017 0.000 2.447 424 S HA -0.113 4.357 4.470 0.000 0.000 0.233 424 S C 1.641 176.249 174.600 0.012 0.000 1.006 424 S CA 1.423 59.633 58.200 0.015 0.000 0.957 424 S CB -0.322 62.890 63.200 0.019 0.000 0.773 424 S HN 0.603 nan 8.310 nan 0.000 0.507 425 K N 0.659 121.066 120.400 0.013 0.000 2.439 425 K HA 0.234 4.554 4.320 0.000 0.000 0.197 425 K C 0.952 177.556 176.600 0.007 0.000 1.041 425 K CA 0.580 56.873 56.287 0.010 0.000 0.970 425 K CB -0.170 32.337 32.500 0.010 0.000 0.773 425 K HN 0.446 nan 8.250 nan 0.000 0.479 426 L N -0.289 120.938 121.223 0.007 0.000 2.818 426 L HA 0.235 4.575 4.340 0.000 0.000 0.243 426 L C 1.687 178.560 176.870 0.005 0.000 1.185 426 L CA -0.231 54.612 54.840 0.005 0.000 0.988 426 L CB 0.096 42.158 42.059 0.005 0.000 1.292 426 L HN 0.032 nan 8.230 nan 0.000 0.519 427 A N 0.085 122.908 122.820 0.005 0.000 2.076 427 A HA -0.192 4.128 4.320 0.000 0.000 0.220 427 A C 1.566 179.152 177.584 0.003 0.000 1.160 427 A CA 1.653 53.692 52.037 0.004 0.000 0.653 427 A CB -0.205 18.798 19.000 0.004 0.000 0.801 427 A HN 0.351 nan 8.150 nan 0.000 0.455 428 D N -1.326 119.076 120.400 0.003 0.000 2.349 428 D HA 0.159 4.799 4.640 0.000 0.000 0.214 428 D C 0.273 176.574 176.300 0.002 0.000 1.063 428 D CA -0.238 53.763 54.000 0.002 0.000 0.847 428 D CB -0.031 40.770 40.800 0.001 0.000 0.933 428 D HN 0.356 nan 8.370 nan 0.000 0.513 429 L N 1.697 122.921 121.223 0.002 0.000 2.453 429 L HA 0.154 4.494 4.340 0.000 0.000 0.272 429 L C -0.008 176.863 176.870 0.001 0.000 1.182 429 L CA 0.581 55.422 54.840 0.001 0.000 0.858 429 L CB 0.189 42.249 42.059 0.001 0.000 1.120 429 L HN -0.233 nan 8.230 nan 0.000 0.474 430 R N 2.861 123.361 120.500 0.001 0.000 2.774 430 R HA 0.723 5.063 4.340 0.000 0.000 0.272 430 R C -0.269 176.032 176.300 0.000 0.000 1.000 430 R CA -0.316 55.784 56.100 0.001 0.000 0.906 430 R CB 1.433 31.733 30.300 0.001 0.000 1.227 430 R HN 0.827 nan 8.270 nan 0.000 0.468 431 G N -0.341 108.460 108.800 0.001 0.000 3.119 431 G HA2 0.281 4.241 3.960 0.000 0.000 0.206 431 G HA3 0.281 4.241 3.960 0.000 0.000 0.206 431 G C -0.117 174.783 174.900 0.001 0.000 1.313 431 G CA -0.271 44.829 45.100 0.000 0.000 1.010 431 G HN 0.389 nan 8.290 nan 0.000 0.578 432 Q N -0.517 119.283 119.800 0.001 0.000 2.398 432 Q HA 0.161 4.501 4.340 0.000 0.000 0.204 432 Q C 0.090 176.090 176.000 0.001 0.000 0.932 432 Q CA 0.695 56.498 55.803 0.001 0.000 0.916 432 Q CB 0.156 28.894 28.738 0.001 0.000 1.024 432 Q HN 0.597 nan 8.270 nan 0.000 0.504 433 N N -2.598 116.103 118.700 0.001 0.000 3.039 433 N HA 0.209 4.949 4.740 0.000 0.000 0.257 433 N C 0.313 175.824 175.510 0.002 0.000 1.497 433 N CA 0.072 53.123 53.050 0.001 0.000 0.861 433 N CB 0.102 38.590 38.487 0.002 0.000 1.479 433 N HN -0.158 nan 8.380 nan 0.000 0.547 434 E N -0.294 119.907 120.200 0.002 0.000 2.077 434 E HA -0.194 4.156 4.350 0.000 0.000 0.193 434 E C 0.887 177.488 176.600 0.002 0.000 0.989 434 E CA 2.054 58.455 56.400 0.002 0.000 0.800 434 E CB -1.138 28.563 29.700 0.002 0.000 0.746 434 E HN 0.660 nan 8.360 nan 0.000 0.452 435 D N -0.101 120.300 120.400 0.003 0.000 2.178 435 D HA -0.096 4.544 4.640 0.000 0.000 0.202 435 D C 2.113 178.415 176.300 0.003 0.000 0.974 435 D CA 1.130 55.132 54.000 0.003 0.000 0.841 435 D CB -0.217 40.585 40.800 0.004 0.000 0.953 435 D HN 0.573 nan 8.370 nan 0.000 0.478 436 Q N -0.026 119.775 119.800 0.003 0.000 2.172 436 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 436 Q C 1.590 177.591 176.000 0.002 0.000 0.964 436 Q CA 0.621 56.425 55.803 0.002 0.000 0.855 436 Q CB 0.115 28.854 28.738 0.002 0.000 0.918 436 Q HN 0.224 nan 8.270 nan 0.000 0.444 437 N N -0.142 118.559 118.700 0.002 0.000 2.216 437 N HA -0.093 4.647 4.740 0.000 0.000 0.183 437 N C 1.785 177.297 175.510 0.003 0.000 1.017 437 N CA 0.760 53.811 53.050 0.002 0.000 0.861 437 N CB -0.127 38.361 38.487 0.002 0.000 0.986 437 N HN 0.026 nan 8.380 nan 0.000 0.428 438 V N 0.940 120.856 119.914 0.003 0.000 2.358 438 V HA -0.117 4.003 4.120 0.000 0.000 0.246 438 V C 2.408 178.505 176.094 0.004 0.000 1.047 438 V CA 1.942 64.244 62.300 0.003 0.000 1.035 438 V CB -1.161 30.664 31.823 0.004 0.000 0.658 438 V HN 0.317 nan 8.190 nan 0.000 0.452 439 G N 0.069 108.871 108.800 0.004 0.000 2.491 439 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 439 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 439 G C 1.583 176.485 174.900 0.004 0.000 1.180 439 G CA 1.281 46.384 45.100 0.004 0.000 0.774 439 G HN 0.479 nan 8.290 nan 0.000 0.562 440 I N 0.503 121.075 120.570 0.003 0.000 2.163 440 I HA -0.178 3.992 4.170 0.000 0.000 0.243 440 I C 2.720 178.839 176.117 0.003 0.000 1.085 440 I CA 1.229 62.531 61.300 0.002 0.000 1.347 440 I CB -0.069 37.932 38.000 0.002 0.000 1.044 440 I HN -0.009 nan 8.210 nan 0.000 0.408 441 K N 0.390 120.792 120.400 0.004 0.000 2.103 441 K HA -0.099 4.221 4.320 0.000 0.000 0.207 441 K C 2.112 178.715 176.600 0.005 0.000 1.048 441 K CA 1.052 57.342 56.287 0.004 0.000 0.930 441 K CB -0.846 31.656 32.500 0.004 0.000 0.716 441 K HN 0.230 nan 8.250 nan 0.000 0.444 442 V N 1.462 121.379 119.914 0.005 0.000 2.343 442 V HA -0.244 3.876 4.120 0.000 0.000 0.247 442 V C 2.405 178.503 176.094 0.007 0.000 1.051 442 V CA 2.046 64.350 62.300 0.006 0.000 1.036 442 V CB -0.696 31.131 31.823 0.007 0.000 0.654 442 V HN 0.314 nan 8.190 nan 0.000 0.451 443 A N -0.530 122.294 122.820 0.006 0.000 1.930 443 A HA -0.008 4.312 4.320 0.000 0.000 0.215 443 A C 2.149 179.737 177.584 0.007 0.000 1.176 443 A CA 1.149 53.189 52.037 0.006 0.000 0.632 443 A CB -0.358 18.644 19.000 0.004 0.000 0.819 443 A HN 0.498 nan 8.150 nan 0.000 0.445 444 L N -1.192 120.035 121.223 0.006 0.000 2.056 444 L HA -0.140 4.200 4.340 0.000 0.000 0.207 444 L C 2.768 179.643 176.870 0.009 0.000 1.078 444 L CA 1.497 56.341 54.840 0.008 0.000 0.749 444 L CB -0.553 41.511 42.059 0.007 0.000 0.901 444 L HN 0.348 nan 8.230 nan 0.000 0.433 445 R N 0.273 120.778 120.500 0.008 0.000 2.083 445 R HA -0.173 4.167 4.340 0.000 0.000 0.237 445 R C 2.432 178.737 176.300 0.009 0.000 1.137 445 R CA 1.504 57.609 56.100 0.008 0.000 0.951 445 R CB -0.383 29.922 30.300 0.007 0.000 0.851 445 R HN 0.373 nan 8.270 nan 0.000 0.434 446 A N 0.322 123.148 122.820 0.010 0.000 2.032 446 A HA -0.205 4.115 4.320 0.000 0.000 0.221 446 A C 2.028 179.619 177.584 0.013 0.000 1.165 446 A CA 1.558 53.602 52.037 0.011 0.000 0.645 446 A CB -0.396 18.611 19.000 0.012 0.000 0.807 446 A HN 0.317 nan 8.150 nan 0.000 0.453 447 M N -0.897 118.711 119.600 0.013 0.000 2.492 447 M HA -0.054 4.426 4.480 0.000 0.000 0.262 447 M C 1.474 177.784 176.300 0.017 0.000 1.090 447 M CA 0.813 56.123 55.300 0.015 0.000 1.110 447 M CB -0.092 32.517 32.600 0.014 0.000 1.407 447 M HN 0.470 nan 8.290 nan 0.000 0.470 448 E N 0.361 120.570 120.200 0.015 0.000 2.358 448 E HA -0.046 4.304 4.350 0.000 0.000 0.195 448 E C 2.031 178.639 176.600 0.013 0.000 1.010 448 E CA 0.678 57.087 56.400 0.015 0.000 0.856 448 E CB -0.027 29.681 29.700 0.012 0.000 0.795 448 E HN 0.491 nan 8.360 nan 0.000 0.504 449 A N 2.292 125.120 122.820 0.012 0.000 1.902 449 A HA -0.109 4.211 4.320 0.000 0.000 0.217 449 A C -0.309 177.282 177.584 0.012 0.000 1.181 449 A CA 1.093 53.136 52.037 0.010 0.000 0.623 449 A CB -1.294 17.712 19.000 0.011 0.000 0.818 449 A HN 0.128 nan 8.150 nan 0.000 0.443 450 P HA -0.195 nan 4.420 nan 0.000 0.213 450 P C 1.834 179.144 177.300 0.018 0.000 1.170 450 P CA 1.111 64.222 63.100 0.017 0.000 0.902 450 P CB -0.158 31.555 31.700 0.021 0.000 0.789 451 L N -0.851 120.384 121.223 0.020 0.000 2.043 451 L HA -0.230 4.110 4.340 0.000 0.000 0.212 451 L C 2.425 179.298 176.870 0.005 0.000 1.075 451 L CA 1.817 56.669 54.840 0.021 0.000 0.752 451 L CB -0.264 41.810 42.059 0.025 0.000 0.891 451 L HN -0.149 nan 8.230 nan 0.000 0.432 452 R N -1.029 119.470 120.500 -0.001 0.000 2.090 452 R HA -0.180 4.160 4.340 0.000 0.000 0.228 452 R C 2.293 178.587 176.300 -0.010 0.000 1.110 452 R CA 1.403 57.495 56.100 -0.014 0.000 0.973 452 R CB -0.215 30.080 30.300 -0.009 0.000 0.869 452 R HN 0.381 nan 8.270 nan 0.000 0.440 453 Q N 1.133 120.934 119.800 0.000 0.000 2.083 453 Q HA -0.035 4.305 4.340 0.000 0.000 0.198 453 Q C 1.803 177.807 176.000 0.007 0.000 0.969 453 Q CA 1.339 57.143 55.803 0.002 0.000 0.838 453 Q CB -0.117 28.625 28.738 0.006 0.000 0.900 453 Q HN 0.282 nan 8.270 nan 0.000 0.436 454 I N -0.557 120.022 120.570 0.014 0.000 2.248 454 I HA -0.319 3.851 4.170 0.000 0.000 0.248 454 I C 1.941 178.078 176.117 0.034 0.000 1.107 454 I CA 1.035 62.352 61.300 0.028 0.000 1.373 454 I CB -0.208 37.818 38.000 0.042 0.000 1.055 454 I HN 0.091 nan 8.210 nan 0.000 0.418 455 V N 0.001 119.919 119.914 0.007 0.000 2.283 455 V HA -0.246 3.874 4.120 0.000 0.000 0.243 455 V C 2.305 178.389 176.094 -0.017 0.000 1.039 455 V CA 1.342 63.626 62.300 -0.026 0.000 1.016 455 V CB -0.516 31.226 31.823 -0.135 0.000 0.650 455 V HN 0.293 nan 8.190 nan 0.000 0.449 456 L N 1.239 122.450 121.223 -0.019 0.000 2.010 456 L HA -0.270 4.070 4.340 0.000 0.000 0.219 456 L C 2.217 179.087 176.870 0.001 0.000 1.077 456 L CA 2.211 57.044 54.840 -0.010 0.000 0.773 456 L CB -1.064 40.990 42.059 -0.009 0.000 0.892 456 L HN 0.368 nan 8.230 nan 0.000 0.436 457 N N -1.368 117.337 118.700 0.007 0.000 2.348 457 N HA -0.173 4.567 4.740 0.000 0.000 0.185 457 N C 1.732 177.251 175.510 0.015 0.000 1.019 457 N CA 1.564 54.620 53.050 0.010 0.000 0.880 457 N CB -0.799 37.695 38.487 0.010 0.000 0.965 457 N HN 0.460 nan 8.380 nan 0.000 0.437 458 C N -0.963 118.353 119.300 0.026 0.000 2.481 458 C HA 0.248 4.708 4.460 0.000 0.000 0.275 458 C C 1.796 176.802 174.990 0.026 0.000 1.419 458 C CA 0.489 59.529 59.018 0.038 0.000 1.773 458 C CB -1.052 26.742 27.740 0.089 0.000 1.862 458 C HN 0.632 nan 8.230 nan 0.000 0.530 459 G N 0.540 109.348 108.800 0.013 0.000 2.157 459 G HA2 -0.157 3.803 3.960 0.000 0.000 0.248 459 G HA3 -0.157 3.803 3.960 0.000 0.000 0.248 459 G C -0.093 174.809 174.900 0.004 0.000 0.979 459 G CA 0.251 45.356 45.100 0.008 0.000 0.650 459 G HN 0.488 nan 8.290 nan 0.000 0.529 460 E N 0.244 120.442 120.200 -0.004 0.000 2.700 460 E HA 0.476 4.826 4.350 0.000 0.000 0.253 460 E C 0.115 176.686 176.600 -0.049 0.000 1.175 460 E CA -0.634 55.749 56.400 -0.027 0.000 1.010 460 E CB 0.477 30.145 29.700 -0.054 0.000 1.284 460 E HN 0.482 nan 8.360 nan 0.000 0.557 461 E N 1.324 121.486 120.200 -0.063 0.000 2.055 461 E HA 0.162 4.512 4.350 0.000 0.000 0.274 461 E C -1.819 174.738 176.600 -0.072 0.000 0.949 461 E CA -1.673 54.697 56.400 -0.051 0.000 0.775 461 E CB 1.198 30.880 29.700 -0.030 0.000 1.097 461 E HN 0.110 nan 8.360 nan 0.000 0.404 462 P HA -0.180 nan 4.420 nan 0.000 0.215 462 P C 1.183 178.453 177.300 -0.049 0.000 1.157 462 P CA 1.172 64.234 63.100 -0.064 0.000 0.874 462 P CB 0.332 32.010 31.700 -0.037 0.000 0.790 463 S N -1.232 114.450 115.700 -0.031 0.000 2.423 463 S HA -0.074 4.396 4.470 0.000 0.000 0.231 463 S C 1.903 176.493 174.600 -0.016 0.000 1.014 463 S CA 0.815 59.004 58.200 -0.018 0.000 0.965 463 S CB -0.887 62.307 63.200 -0.011 0.000 0.785 463 S HN -0.053 nan 8.310 nan 0.000 0.495 464 V N 0.932 120.832 119.914 -0.023 0.000 2.346 464 V HA -0.070 4.050 4.120 0.000 0.000 0.244 464 V C 2.247 178.343 176.094 0.003 0.000 1.037 464 V CA 1.212 63.508 62.300 -0.006 0.000 1.029 464 V CB -0.497 31.325 31.823 -0.002 0.000 0.663 464 V HN 0.320 nan 8.190 nan 0.000 0.454 465 V N 0.486 120.372 119.914 -0.047 0.000 2.295 465 V HA -0.239 3.881 4.120 0.000 0.000 0.246 465 V C 2.746 178.849 176.094 0.015 0.000 1.049 465 V CA 1.934 64.204 62.300 -0.051 0.000 1.024 465 V CB -1.204 30.387 31.823 -0.387 0.000 0.648 465 V HN 0.544 nan 8.190 nan 0.000 0.447 466 A N 0.439 123.251 122.820 -0.013 0.000 1.917 466 A HA -0.340 3.980 4.320 0.000 0.000 0.219 466 A C 2.071 179.675 177.584 0.034 0.000 1.182 466 A CA 2.625 54.671 52.037 0.015 0.000 0.633 466 A CB -0.897 18.105 19.000 0.003 0.000 0.819 466 A HN 0.617 nan 8.150 nan 0.000 0.448 467 N N -1.015 117.699 118.700 0.023 0.000 2.142 467 N HA -0.097 4.643 4.740 0.000 0.000 0.186 467 N C 1.715 177.242 175.510 0.028 0.000 1.023 467 N CA 2.099 55.161 53.050 0.020 0.000 0.852 467 N CB -0.328 38.164 38.487 0.009 0.000 0.998 467 N HN 0.404 nan 8.380 nan 0.000 0.424 468 T N -0.478 114.096 114.554 0.033 0.000 2.737 468 T HA -0.059 4.291 4.350 0.000 0.000 0.265 468 T C 1.942 176.707 174.700 0.109 0.000 1.038 468 T CA 1.169 63.270 62.100 0.001 0.000 1.144 468 T CB -0.369 68.426 68.868 -0.121 0.000 0.866 468 T HN -0.003 nan 8.240 nan 0.000 0.434 469 V N 1.676 121.687 119.914 0.163 0.000 2.295 469 V HA -0.187 3.933 4.120 0.000 0.000 0.246 469 V C 2.478 178.684 176.094 0.186 0.000 1.049 469 V CA 1.574 64.006 62.300 0.221 0.000 1.024 469 V CB -0.494 31.424 31.823 0.158 0.000 0.648 469 V HN 0.468 nan 8.190 nan 0.000 0.447 470 K N 0.247 120.709 120.400 0.104 0.000 2.152 470 K HA -0.126 4.194 4.320 0.000 0.000 0.206 470 K C 2.130 178.762 176.600 0.053 0.000 1.048 470 K CA 1.458 57.786 56.287 0.070 0.000 0.933 470 K CB -0.567 31.958 32.500 0.042 0.000 0.721 470 K HN 0.578 nan 8.250 nan 0.000 0.447 471 G N 0.893 109.716 108.800 0.039 0.000 2.598 471 G HA2 -0.050 3.910 3.960 0.000 0.000 0.215 471 G HA3 -0.050 3.910 3.960 0.000 0.000 0.215 471 G C 0.722 175.593 174.900 -0.048 0.000 1.131 471 G CA 0.539 45.635 45.100 -0.007 0.000 0.785 471 G HN 0.348 nan 8.290 nan 0.000 0.539 472 G N -0.267 108.523 108.800 -0.017 0.000 2.531 472 G HA2 0.530 4.490 3.960 0.000 0.000 0.281 472 G HA3 0.530 4.490 3.960 0.000 0.000 0.281 472 G C -0.789 174.113 174.900 0.003 0.000 1.382 472 G CA 0.029 45.041 45.100 -0.147 0.000 1.045 472 G HN 0.350 nan 8.290 nan 0.000 0.533 473 D N -3.709 116.700 120.400 0.015 0.000 2.677 473 D HA 0.546 5.186 4.640 0.000 0.000 0.298 473 D C 0.692 177.047 176.300 0.092 0.000 1.250 473 D CA 0.277 54.313 54.000 0.059 0.000 0.888 473 D CB 0.392 41.202 40.800 0.016 0.000 1.397 473 D HN 1.409 nan 8.370 nan 0.000 0.461 474 G N 0.403 109.245 108.800 0.071 0.000 2.622 474 G HA2 -0.383 3.577 3.960 0.000 0.000 0.307 474 G HA3 -0.383 3.577 3.960 0.000 0.000 0.307 474 G C 0.257 175.216 174.900 0.099 0.000 1.226 474 G CA 0.612 45.754 45.100 0.070 0.000 0.997 474 G HN 0.754 nan 8.290 nan 0.000 0.551 475 N N -0.147 118.616 118.700 0.105 0.000 2.276 475 N HA 0.266 5.006 4.740 0.000 0.000 0.212 475 N C 0.172 175.768 175.510 0.143 0.000 1.127 475 N CA -0.186 52.924 53.050 0.100 0.000 0.834 475 N CB 0.253 38.782 38.487 0.070 0.000 1.014 475 N HN 0.467 nan 8.380 nan 0.000 0.491 476 Y N 1.612 121.943 120.300 0.051 0.000 2.632 476 Y HA 0.280 4.830 4.550 0.000 0.000 0.329 476 Y C 0.726 176.693 175.900 0.112 0.000 1.174 476 Y CA 0.299 58.444 58.100 0.074 0.000 1.469 476 Y CB 0.098 38.590 38.460 0.053 0.000 1.242 476 Y HN 0.026 nan 8.280 nan 0.000 0.540 477 G N 4.055 112.654 108.800 -0.335 0.000 2.663 477 G HA2 0.264 4.224 3.960 0.000 0.000 0.299 477 G HA3 0.264 4.224 3.960 0.000 0.000 0.299 477 G C -2.466 172.367 174.900 -0.112 0.000 1.372 477 G CA -0.959 44.044 45.100 -0.162 0.000 0.781 477 G HN 0.506 nan 8.290 nan 0.000 0.491 478 Y N 1.620 121.820 120.300 -0.166 0.000 2.335 478 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 478 Y C 0.122 175.890 175.900 -0.219 0.000 0.987 478 Y CA -1.375 56.542 58.100 -0.304 0.000 1.140 478 Y CB 1.299 39.575 38.460 -0.305 0.000 1.173 478 Y HN 0.422 nan 8.280 nan 0.000 0.486 479 N N 4.721 123.044 118.700 -0.627 0.000 2.402 479 N HA 0.156 4.896 4.740 0.000 0.000 0.252 479 N C 0.309 175.405 175.510 -0.690 0.000 1.118 479 N CA 0.542 53.296 53.050 -0.492 0.000 0.945 479 N CB 1.336 39.616 38.487 -0.346 0.000 1.147 479 N HN 0.877 nan 8.380 nan 0.000 0.495 480 A N 3.606 126.186 122.820 -0.400 0.000 2.119 480 A HA 0.110 4.430 4.320 0.000 0.000 0.216 480 A C 1.970 179.445 177.584 -0.181 0.000 1.152 480 A CA 1.155 53.035 52.037 -0.262 0.000 0.708 480 A CB -0.278 18.721 19.000 -0.000 0.000 0.805 480 A HN 0.701 nan 8.150 nan 0.000 0.460 481 A N -0.028 122.691 122.820 -0.167 0.000 1.873 481 A HA -0.066 4.254 4.320 0.000 0.000 0.215 481 A C 2.335 179.838 177.584 -0.135 0.000 1.186 481 A CA 2.260 54.225 52.037 -0.119 0.000 0.616 481 A CB -1.011 17.933 19.000 -0.093 0.000 0.823 481 A HN 0.718 nan 8.150 nan 0.000 0.442 482 T N -3.389 111.053 114.554 -0.186 0.000 3.060 482 T HA 0.213 4.563 4.350 0.000 0.000 0.249 482 T C 0.243 174.815 174.700 -0.213 0.000 1.079 482 T CA 0.677 62.679 62.100 -0.164 0.000 1.013 482 T CB -0.319 68.460 68.868 -0.149 0.000 0.975 482 T HN 0.576 nan 8.240 nan 0.000 0.518 483 E N 1.275 121.252 120.200 -0.372 0.000 2.320 483 E HA -0.130 4.220 4.350 0.000 0.000 0.234 483 E C -0.846 175.501 176.600 -0.422 0.000 1.183 483 E CA 0.416 56.543 56.400 -0.454 0.000 0.713 483 E CB -1.047 28.599 29.700 -0.090 0.000 1.226 483 E HN 0.653 nan 8.360 nan 0.000 0.382 484 E N -0.302 119.552 120.200 -0.577 0.000 2.343 484 E HA 0.375 4.725 4.350 0.000 0.000 0.270 484 E C -0.522 175.822 176.600 -0.427 0.000 0.895 484 E CA -0.736 55.471 56.400 -0.321 0.000 0.767 484 E CB 1.038 30.650 29.700 -0.146 0.000 1.248 484 E HN 0.067 nan 8.360 nan 0.000 0.440 485 Y N -0.002 120.264 120.300 -0.056 0.000 2.316 485 Y HA 0.586 5.136 4.550 0.000 0.000 0.324 485 Y C 1.256 177.103 175.900 -0.089 0.000 1.267 485 Y CA 0.564 58.595 58.100 -0.115 0.000 1.311 485 Y CB 1.533 39.969 38.460 -0.040 0.000 1.267 485 Y HN 0.682 nan 8.280 nan 0.000 0.516 486 G N 0.632 109.439 108.800 0.012 0.000 2.323 486 G HA2 -0.010 3.950 3.960 0.000 0.000 0.291 486 G HA3 -0.010 3.950 3.960 0.000 0.000 0.291 486 G C -1.986 172.947 174.900 0.054 0.000 1.278 486 G CA -1.146 44.005 45.100 0.084 0.000 0.860 486 G HN 0.505 nan 8.290 nan 0.000 0.504 487 N N 1.010 119.759 118.700 0.081 0.000 2.414 487 N HA 0.185 4.925 4.740 0.000 0.000 0.256 487 N C 1.634 177.162 175.510 0.029 0.000 1.029 487 N CA -0.588 52.510 53.050 0.079 0.000 0.948 487 N CB 0.993 39.530 38.487 0.083 0.000 1.102 487 N HN 0.361 nan 8.380 nan 0.000 0.496 488 M N 3.236 122.847 119.600 0.019 0.000 2.213 488 M HA -0.142 4.338 4.480 0.000 0.000 0.263 488 M C 1.439 177.741 176.300 0.005 0.000 1.062 488 M CA 0.956 56.255 55.300 -0.002 0.000 1.105 488 M CB -0.545 32.057 32.600 0.002 0.000 1.385 488 M HN 0.523 nan 8.290 nan 0.000 0.417 489 I N 0.728 121.309 120.570 0.018 0.000 2.193 489 I HA -0.215 3.955 4.170 0.000 0.000 0.240 489 I C 1.934 178.058 176.117 0.012 0.000 1.084 489 I CA 1.307 62.617 61.300 0.015 0.000 1.365 489 I CB -1.678 36.335 38.000 0.022 0.000 1.064 489 I HN 0.209 nan 8.210 nan 0.000 0.410 490 D N 0.490 120.900 120.400 0.016 0.000 2.190 490 D HA -0.193 4.447 4.640 0.000 0.000 0.200 490 D C 2.187 178.489 176.300 0.003 0.000 0.992 490 D CA 1.246 55.254 54.000 0.013 0.000 0.854 490 D CB -0.210 40.602 40.800 0.020 0.000 0.936 490 D HN 0.338 nan 8.370 nan 0.000 0.462 491 M N -0.867 118.731 119.600 -0.004 0.000 2.618 491 M HA 0.128 4.608 4.480 0.000 0.000 0.240 491 M C 0.976 177.264 176.300 -0.019 0.000 1.123 491 M CA 0.482 55.771 55.300 -0.018 0.000 1.060 491 M CB 0.526 33.104 32.600 -0.036 0.000 1.535 491 M HN 0.084 nan 8.290 nan 0.000 0.507 492 G N 2.180 110.974 108.800 -0.010 0.000 2.176 492 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 492 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 492 G C -0.062 174.832 174.900 -0.011 0.000 1.024 492 G CA -0.195 44.900 45.100 -0.008 0.000 0.755 492 G HN 0.527 nan 8.290 nan 0.000 0.507 493 I N 0.911 121.473 120.570 -0.013 0.000 2.347 493 I HA 0.479 4.649 4.170 0.000 0.000 0.283 493 I C 0.364 176.480 176.117 -0.002 0.000 1.058 493 I CA -0.506 60.786 61.300 -0.013 0.000 1.202 493 I CB 0.629 38.613 38.000 -0.027 0.000 1.386 493 I HN -0.022 nan 8.210 nan 0.000 0.475 494 L N 4.866 126.091 121.223 0.003 0.000 2.381 494 L HA 0.626 4.966 4.340 0.000 0.000 0.268 494 L C -1.024 175.854 176.870 0.014 0.000 0.997 494 L CA -0.887 53.959 54.840 0.010 0.000 0.818 494 L CB 2.265 44.330 42.059 0.010 0.000 1.310 494 L HN 0.354 nan 8.230 nan 0.000 0.416 495 D N 1.989 122.399 120.400 0.017 0.000 2.350 495 D HA 0.417 5.057 4.640 0.000 0.000 0.245 495 D C -2.564 173.749 176.300 0.023 0.000 1.036 495 D CA -1.547 52.466 54.000 0.022 0.000 0.848 495 D CB 2.148 42.963 40.800 0.024 0.000 1.307 495 D HN 0.141 nan 8.370 nan 0.000 0.469 496 P HA 0.105 nan 4.420 nan 0.000 0.271 496 P C 0.767 178.082 177.300 0.023 0.000 1.220 496 P CA -0.104 63.010 63.100 0.024 0.000 0.768 496 P CB 0.637 32.354 31.700 0.028 0.000 0.848 497 T N 2.324 116.889 114.554 0.018 0.000 2.737 497 T HA -0.226 4.124 4.350 0.000 0.000 0.269 497 T C 1.595 176.306 174.700 0.019 0.000 1.040 497 T CA 1.409 63.519 62.100 0.017 0.000 1.142 497 T CB -0.318 68.557 68.868 0.011 0.000 0.861 497 T HN 0.513 nan 8.240 nan 0.000 0.456 498 K N 0.894 121.306 120.400 0.020 0.000 2.097 498 K HA -0.096 4.224 4.320 0.000 0.000 0.206 498 K C 2.419 179.045 176.600 0.042 0.000 1.049 498 K CA 1.391 57.693 56.287 0.025 0.000 0.933 498 K CB -0.342 32.170 32.500 0.020 0.000 0.717 498 K HN 0.327 nan 8.250 nan 0.000 0.442 499 V N 0.268 120.210 119.914 0.047 0.000 2.453 499 V HA -0.154 3.966 4.120 0.000 0.000 0.247 499 V C 1.646 177.772 176.094 0.054 0.000 1.048 499 V CA 2.391 64.727 62.300 0.060 0.000 1.049 499 V CB -0.511 31.352 31.823 0.066 0.000 0.672 499 V HN 0.362 nan 8.190 nan 0.000 0.457 500 T N 0.417 114.995 114.554 0.039 0.000 2.812 500 T HA -0.100 4.250 4.350 0.000 0.000 0.264 500 T C 1.947 176.664 174.700 0.027 0.000 1.042 500 T CA 1.792 63.912 62.100 0.033 0.000 1.140 500 T CB -0.342 68.541 68.868 0.025 0.000 0.870 500 T HN 0.596 nan 8.240 nan 0.000 0.445 501 R N 1.129 121.641 120.500 0.020 0.000 2.070 501 R HA -0.095 4.245 4.340 0.000 0.000 0.233 501 R C 2.555 178.853 176.300 -0.003 0.000 1.137 501 R CA 1.809 57.910 56.100 0.002 0.000 0.945 501 R CB -0.436 29.860 30.300 -0.005 0.000 0.845 501 R HN 0.232 nan 8.270 nan 0.000 0.430 502 S N 0.661 116.381 115.700 0.033 0.000 2.359 502 S HA -0.182 4.288 4.470 0.000 0.000 0.224 502 S C 2.043 176.729 174.600 0.143 0.000 1.035 502 S CA 1.312 59.563 58.200 0.085 0.000 1.018 502 S CB -0.371 62.948 63.200 0.198 0.000 0.876 502 S HN 0.592 nan 8.310 nan 0.000 0.448 503 A N 1.409 124.300 122.820 0.119 0.000 1.883 503 A HA -0.095 4.225 4.320 0.000 0.000 0.217 503 A C 2.148 179.783 177.584 0.085 0.000 1.186 503 A CA 1.618 53.726 52.037 0.118 0.000 0.624 503 A CB -0.824 18.222 19.000 0.076 0.000 0.822 503 A HN 0.414 nan 8.150 nan 0.000 0.444 504 L N -0.273 120.972 121.223 0.037 0.000 2.083 504 L HA -0.175 4.165 4.340 0.000 0.000 0.209 504 L C 2.425 179.284 176.870 -0.019 0.000 1.083 504 L CA 2.299 57.146 54.840 0.011 0.000 0.752 504 L CB -0.699 41.359 42.059 -0.002 0.000 0.899 504 L HN 0.520 nan 8.230 nan 0.000 0.433 505 Q N -2.299 117.453 119.800 -0.082 0.000 2.137 505 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 505 Q C 2.033 177.897 176.000 -0.227 0.000 0.960 505 Q CA 1.449 57.137 55.803 -0.193 0.000 0.847 505 Q CB -0.136 28.409 28.738 -0.323 0.000 0.915 505 Q HN 0.495 nan 8.270 nan 0.000 0.448 506 Y N 0.194 120.498 120.300 0.006 0.000 2.286 506 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 506 Y C 2.316 178.219 175.900 0.005 0.000 1.124 506 Y CA 0.712 58.815 58.100 0.005 0.000 1.178 506 Y CB -0.679 37.785 38.460 0.006 0.000 1.010 506 Y HN 0.107 nan 8.280 nan 0.000 0.536 507 A N 0.395 123.303 122.820 0.147 0.000 1.849 507 A HA -0.231 4.089 4.320 0.000 0.000 0.217 507 A C 2.505 180.123 177.584 0.056 0.000 1.202 507 A CA 2.512 54.600 52.037 0.086 0.000 0.629 507 A CB -1.417 17.619 19.000 0.060 0.000 0.834 507 A HN 0.393 nan 8.150 nan 0.000 0.447 508 A N -0.980 121.858 122.820 0.030 0.000 1.940 508 A HA -0.136 4.184 4.320 0.000 0.000 0.219 508 A C 2.506 180.100 177.584 0.016 0.000 1.176 508 A CA 2.431 54.475 52.037 0.013 0.000 0.631 508 A CB -1.038 17.957 19.000 -0.007 0.000 0.814 508 A HN 0.684 nan 8.150 nan 0.000 0.446 509 S N -0.756 114.955 115.700 0.018 0.000 2.356 509 S HA -0.126 4.344 4.470 0.000 0.000 0.223 509 S C 1.844 176.475 174.600 0.052 0.000 1.032 509 S CA 1.817 60.035 58.200 0.030 0.000 1.005 509 S CB -0.422 62.805 63.200 0.045 0.000 0.867 509 S HN 0.301 nan 8.310 nan 0.000 0.449 510 V N 1.805 121.763 119.914 0.073 0.000 2.719 510 V HA 0.085 4.205 4.120 0.000 0.000 0.252 510 V C 2.774 178.892 176.094 0.040 0.000 1.065 510 V CA 1.280 63.615 62.300 0.058 0.000 1.086 510 V CB -1.051 30.810 31.823 0.063 0.000 0.700 510 V HN 0.594 nan 8.190 nan 0.000 0.467 511 A N 0.745 123.587 122.820 0.037 0.000 1.898 511 A HA -0.049 4.271 4.320 0.000 0.000 0.216 511 A C 2.398 179.995 177.584 0.022 0.000 1.181 511 A CA 1.814 53.867 52.037 0.027 0.000 0.620 511 A CB -1.067 17.948 19.000 0.025 0.000 0.819 511 A HN 0.498 nan 8.150 nan 0.000 0.442 512 G N -0.128 108.684 108.800 0.020 0.000 2.418 512 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 512 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 512 G C 1.542 176.452 174.900 0.017 0.000 1.158 512 G CA 0.970 46.080 45.100 0.016 0.000 0.771 512 G HN 0.424 nan 8.290 nan 0.000 0.545 513 L N -0.090 121.145 121.223 0.021 0.000 2.042 513 L HA -0.114 4.226 4.340 0.000 0.000 0.210 513 L C 3.113 179.995 176.870 0.019 0.000 1.076 513 L CA 1.239 56.091 54.840 0.020 0.000 0.749 513 L CB -0.325 41.748 42.059 0.024 0.000 0.893 513 L HN 0.264 nan 8.230 nan 0.000 0.432 514 M N -0.897 118.715 119.600 0.020 0.000 2.200 514 M HA -0.138 4.342 4.480 0.000 0.000 0.265 514 M C 2.268 178.579 176.300 0.018 0.000 1.066 514 M CA 1.606 56.918 55.300 0.020 0.000 1.127 514 M CB -0.319 32.293 32.600 0.021 0.000 1.379 514 M HN 0.181 nan 8.290 nan 0.000 0.420 515 I N 0.456 121.036 120.570 0.017 0.000 2.567 515 I HA -0.205 3.965 4.170 0.000 0.000 0.257 515 I C 1.777 177.904 176.117 0.017 0.000 1.184 515 I CA 1.347 62.656 61.300 0.016 0.000 1.451 515 I CB -0.444 37.564 38.000 0.014 0.000 1.089 515 I HN 0.397 nan 8.210 nan 0.000 0.441 516 T N -3.662 110.903 114.554 0.017 0.000 3.176 516 T HA 0.156 4.506 4.350 0.000 0.000 0.263 516 T C 0.601 175.313 174.700 0.020 0.000 1.021 516 T CA -0.287 61.824 62.100 0.018 0.000 0.905 516 T CB -0.384 68.494 68.868 0.016 0.000 1.057 516 T HN -0.064 nan 8.240 nan 0.000 0.558 517 T N 2.697 117.262 114.554 0.019 0.000 2.832 517 T HA 0.249 4.599 4.350 0.000 0.000 0.296 517 T C 0.719 175.431 174.700 0.020 0.000 0.968 517 T CA -0.285 61.825 62.100 0.016 0.000 1.107 517 T CB 1.242 70.118 68.868 0.014 0.000 0.916 517 T HN 0.069 nan 8.240 nan 0.000 0.517 518 E N 0.676 120.891 120.200 0.025 0.000 2.473 518 E HA 0.195 4.545 4.350 0.000 0.000 0.204 518 E C -0.030 176.579 176.600 0.016 0.000 0.994 518 E CA -0.014 56.417 56.400 0.051 0.000 0.945 518 E CB 0.450 30.205 29.700 0.092 0.000 0.990 518 E HN 0.607 nan 8.360 nan 0.000 0.493 519 C N 0.311 119.569 119.300 -0.071 0.000 3.090 519 C HA 0.667 5.127 4.460 0.000 0.000 0.347 519 C C -1.507 173.389 174.990 -0.158 0.000 1.147 519 C CA -0.716 58.148 59.018 -0.257 0.000 1.305 519 C CB 0.181 27.710 27.740 -0.351 0.000 1.692 519 C HN 0.136 nan 8.230 nan 0.000 0.506 520 M N 5.209 124.721 119.600 -0.147 0.000 2.326 520 M HA 0.630 5.110 4.480 0.000 0.000 0.306 520 M C -1.036 175.317 176.300 0.089 0.000 1.054 520 M CA -0.603 54.721 55.300 0.040 0.000 0.922 520 M CB 2.108 34.853 32.600 0.241 0.000 1.632 520 M HN 0.396 nan 8.290 nan 0.000 0.436 521 V N 1.245 121.169 119.914 0.017 0.000 2.487 521 V HA 0.785 4.905 4.120 0.000 0.000 0.298 521 V C -0.320 175.707 176.094 -0.112 0.000 1.028 521 V CA -0.414 61.878 62.300 -0.014 0.000 0.860 521 V CB 1.951 33.754 31.823 -0.034 0.000 0.991 521 V HN 0.956 nan 8.190 nan 0.000 0.427 522 T N 1.735 116.184 114.554 -0.175 0.000 2.843 522 T HA 0.383 4.733 4.350 0.000 0.000 0.302 522 T C -1.391 173.209 174.700 -0.167 0.000 1.232 522 T CA -0.586 61.355 62.100 -0.266 0.000 1.009 522 T CB 1.835 70.357 68.868 -0.577 0.000 1.254 522 T HN 0.649 nan 8.240 nan 0.000 0.504 523 D N 2.056 122.372 120.400 -0.141 0.000 2.443 523 D HA 0.222 4.862 4.640 0.000 0.000 0.239 523 D C 0.143 176.397 176.300 -0.077 0.000 1.136 523 D CA -0.073 53.876 54.000 -0.085 0.000 0.879 523 D CB 0.315 41.072 40.800 -0.072 0.000 1.195 523 D HN 0.241 nan 8.370 nan 0.000 0.443 524 L N 4.173 125.380 121.223 -0.027 0.000 2.525 524 L HA 0.116 4.456 4.340 0.000 0.000 0.278 524 L C -1.827 175.037 176.870 -0.010 0.000 1.218 524 L CA -1.214 53.626 54.840 0.000 0.000 0.878 524 L CB -0.370 41.697 42.059 0.014 0.000 1.127 524 L HN 0.269 nan 8.230 nan 0.000 0.492 525 P HA 0.164 nan 4.420 nan 0.000 0.263 525 P C -0.620 176.680 177.300 0.001 0.000 1.345 525 P CA 0.266 63.364 63.100 -0.004 0.000 1.119 525 P CB 0.247 31.955 31.700 0.013 0.000 1.363 526 K N 0.000 120.397 120.400 -0.006 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 526 K CB 0.000 32.502 32.500 0.002 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543