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 2nwc_1_N DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 2.310 125.130 122.820 -0.000 0.000 2.531 3 A HA 0.521 4.841 4.320 0.000 0.000 0.236 3 A C 0.315 177.899 177.584 0.002 0.000 1.062 3 A CA 0.429 52.469 52.037 0.006 0.000 0.760 3 A CB 0.007 19.013 19.000 0.011 0.000 0.995 3 A HN 0.631 nan 8.150 nan 0.000 0.501 4 K N 1.207 121.612 120.400 0.009 0.000 2.238 4 K HA 0.405 4.725 4.320 0.000 0.000 0.239 4 K C -1.255 175.364 176.600 0.031 0.000 0.987 4 K CA -0.722 55.567 56.287 0.003 0.000 0.857 4 K CB 1.573 34.072 32.500 -0.002 0.000 1.154 4 K HN 0.705 nan 8.250 nan 0.000 0.439 5 D N 1.300 121.724 120.400 0.039 0.000 2.349 5 D HA 0.277 4.917 4.640 0.000 0.000 0.232 5 D C -1.202 175.238 176.300 0.232 0.000 1.071 5 D CA -0.531 53.557 54.000 0.147 0.000 0.832 5 D CB 1.072 41.992 40.800 0.200 0.000 1.086 5 D HN 0.048 nan 8.370 nan 0.000 0.504 6 V N 4.463 124.460 119.914 0.139 0.000 2.384 6 V HA 0.429 4.549 4.120 0.000 0.000 0.287 6 V C 0.330 176.306 176.094 -0.197 0.000 1.020 6 V CA -0.733 61.548 62.300 -0.032 0.000 0.850 6 V CB 1.518 33.267 31.823 -0.123 0.000 0.987 6 V HN 0.335 nan 8.190 nan 0.000 0.436 7 K N 3.525 123.720 120.400 -0.341 0.000 2.259 7 K HA 0.746 5.066 4.320 0.000 0.000 0.252 7 K C -1.503 174.774 176.600 -0.538 0.000 0.936 7 K CA -0.480 55.529 56.287 -0.462 0.000 0.810 7 K CB 2.140 34.183 32.500 -0.762 0.000 1.143 7 K HN 0.465 nan 8.250 nan 0.000 0.427 8 F N -0.009 119.889 119.950 -0.086 0.000 2.579 8 F HA 0.387 4.914 4.527 0.000 0.000 0.324 8 F C 1.357 177.128 175.800 -0.048 0.000 1.058 8 F CA 0.058 58.031 58.000 -0.044 0.000 0.944 8 F CB 1.512 40.495 39.000 -0.029 0.000 1.245 8 F HN 0.813 nan 8.300 nan 0.000 0.477 9 G N 1.680 110.595 108.800 0.192 0.000 2.685 9 G HA2 -0.474 3.486 3.960 0.000 0.000 0.357 9 G HA3 -0.474 3.486 3.960 0.000 0.000 0.357 9 G C 1.356 176.282 174.900 0.042 0.000 1.272 9 G CA 1.109 46.267 45.100 0.096 0.000 0.972 9 G HN 0.797 nan 8.290 nan 0.000 0.550 10 N N 0.469 119.187 118.700 0.029 0.000 2.166 10 N HA -0.155 4.585 4.740 0.000 0.000 0.186 10 N C 1.877 177.380 175.510 -0.012 0.000 1.019 10 N CA 1.963 55.017 53.050 0.008 0.000 0.856 10 N CB -0.256 38.234 38.487 0.006 0.000 0.993 10 N HN 0.536 nan 8.380 nan 0.000 0.426 11 D N 0.599 120.988 120.400 -0.019 0.000 2.104 11 D HA -0.081 4.559 4.640 0.000 0.000 0.194 11 D C 1.810 178.038 176.300 -0.121 0.000 0.994 11 D CA 1.409 55.370 54.000 -0.064 0.000 0.830 11 D CB -0.279 40.483 40.800 -0.063 0.000 0.959 11 D HN 0.365 nan 8.370 nan 0.000 0.452 12 A N 0.264 123.014 122.820 -0.118 0.000 1.930 12 A HA -0.124 4.196 4.320 0.000 0.000 0.217 12 A C 2.342 179.892 177.584 -0.057 0.000 1.175 12 A CA 1.271 53.223 52.037 -0.143 0.000 0.627 12 A CB -0.419 18.518 19.000 -0.104 0.000 0.815 12 A HN 0.189 nan 8.150 nan 0.000 0.443 13 R N -0.468 120.016 120.500 -0.026 0.000 2.090 13 R HA -0.075 4.265 4.340 0.000 0.000 0.228 13 R C 2.186 178.485 176.300 -0.003 0.000 1.110 13 R CA 1.425 57.523 56.100 -0.003 0.000 0.973 13 R CB -0.489 29.815 30.300 0.006 0.000 0.869 13 R HN 0.586 nan 8.270 nan 0.000 0.440 14 V N -0.495 119.411 119.914 -0.014 0.000 2.515 14 V HA -0.144 3.976 4.120 0.000 0.000 0.250 14 V C 1.917 178.010 176.094 -0.002 0.000 1.058 14 V CA 1.369 63.664 62.300 -0.008 0.000 1.064 14 V CB -0.338 31.477 31.823 -0.012 0.000 0.675 14 V HN 0.071 nan 8.190 nan 0.000 0.461 15 K N 0.022 120.414 120.400 -0.013 0.000 2.032 15 K HA -0.072 4.248 4.320 0.000 0.000 0.209 15 K C 2.251 178.882 176.600 0.052 0.000 1.048 15 K CA 2.234 58.533 56.287 0.018 0.000 0.927 15 K CB -0.539 31.962 32.500 0.001 0.000 0.712 15 K HN 0.523 nan 8.250 nan 0.000 0.441 16 M N 0.346 119.976 119.600 0.049 0.000 2.080 16 M HA -0.207 4.273 4.480 0.000 0.000 0.260 16 M C 2.272 178.593 176.300 0.035 0.000 1.068 16 M CA 1.215 56.545 55.300 0.051 0.000 1.109 16 M CB -0.329 32.297 32.600 0.044 0.000 1.342 16 M HN 0.048 nan 8.290 nan 0.000 0.405 17 L N 0.494 121.732 121.223 0.025 0.000 2.012 17 L HA -0.211 4.129 4.340 0.000 0.000 0.210 17 L C 2.336 179.218 176.870 0.020 0.000 1.073 17 L CA 1.929 56.781 54.840 0.020 0.000 0.748 17 L CB -0.527 41.541 42.059 0.014 0.000 0.891 17 L HN 0.164 nan 8.230 nan 0.000 0.431 18 R N -0.599 119.914 120.500 0.021 0.000 2.105 18 R HA -0.118 4.222 4.340 0.000 0.000 0.239 18 R C 2.226 178.540 176.300 0.024 0.000 1.135 18 R CA 1.190 57.302 56.100 0.021 0.000 0.967 18 R CB -1.025 29.288 30.300 0.022 0.000 0.861 18 R HN 0.601 nan 8.270 nan 0.000 0.442 19 G N 0.583 109.401 108.800 0.031 0.000 2.433 19 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 19 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 19 G C 1.433 176.346 174.900 0.021 0.000 1.186 19 G CA 0.879 45.997 45.100 0.029 0.000 0.779 19 G HN 0.303 nan 8.290 nan 0.000 0.543 20 V N 0.967 120.893 119.914 0.021 0.000 2.515 20 V HA -0.141 3.979 4.120 0.000 0.000 0.250 20 V C 2.324 178.427 176.094 0.015 0.000 1.058 20 V CA 2.436 64.746 62.300 0.017 0.000 1.064 20 V CB -0.559 31.275 31.823 0.019 0.000 0.675 20 V HN 0.257 nan 8.190 nan 0.000 0.461 21 N N 0.682 119.391 118.700 0.015 0.000 2.094 21 N HA -0.145 4.595 4.740 0.000 0.000 0.191 21 N C 1.790 177.307 175.510 0.011 0.000 1.023 21 N CA 1.971 55.028 53.050 0.013 0.000 0.857 21 N CB -0.655 37.839 38.487 0.012 0.000 1.013 21 N HN 0.514 nan 8.380 nan 0.000 0.426 22 V N 1.330 121.251 119.914 0.012 0.000 2.307 22 V HA -0.172 3.948 4.120 0.000 0.000 0.245 22 V C 2.401 178.499 176.094 0.008 0.000 1.045 22 V CA 1.100 63.406 62.300 0.010 0.000 1.024 22 V CB -0.626 31.204 31.823 0.011 0.000 0.651 22 V HN 0.200 nan 8.190 nan 0.000 0.449 23 L N 0.967 122.194 121.223 0.008 0.000 2.017 23 L HA -0.095 4.245 4.340 0.000 0.000 0.208 23 L C 2.403 179.276 176.870 0.005 0.000 1.073 23 L CA 2.491 57.334 54.840 0.005 0.000 0.745 23 L CB -0.869 41.194 42.059 0.005 0.000 0.894 23 L HN 0.203 nan 8.230 nan 0.000 0.432 24 A N -0.828 121.997 122.820 0.008 0.000 1.873 24 A HA -0.174 4.146 4.320 0.000 0.000 0.215 24 A C 1.966 179.555 177.584 0.007 0.000 1.186 24 A CA 1.663 53.705 52.037 0.008 0.000 0.616 24 A CB -0.865 18.141 19.000 0.011 0.000 0.823 24 A HN 0.530 nan 8.150 nan 0.000 0.442 25 D N 0.212 120.616 120.400 0.007 0.000 2.178 25 D HA -0.029 4.611 4.640 0.000 0.000 0.201 25 D C 2.089 178.392 176.300 0.004 0.000 0.980 25 D CA 1.383 55.387 54.000 0.006 0.000 0.842 25 D CB -0.316 40.488 40.800 0.006 0.000 0.948 25 D HN 0.439 nan 8.370 nan 0.000 0.472 26 A N 0.170 122.992 122.820 0.004 0.000 1.929 26 A HA -0.059 4.261 4.320 0.000 0.000 0.216 26 A C 2.418 180.002 177.584 0.001 0.000 1.176 26 A CA 0.830 52.868 52.037 0.002 0.000 0.628 26 A CB -0.404 18.596 19.000 0.001 0.000 0.816 26 A HN 0.154 nan 8.150 nan 0.000 0.444 27 V N 0.936 120.851 119.914 0.001 0.000 2.500 27 V HA -0.156 3.964 4.120 0.000 0.000 0.243 27 V C 2.471 178.567 176.094 0.002 0.000 1.039 27 V CA 1.948 64.249 62.300 0.000 0.000 1.053 27 V CB -0.400 31.423 31.823 -0.000 0.000 0.695 27 V HN 0.823 nan 8.190 nan 0.000 0.463 28 K N 1.294 121.697 120.400 0.004 0.000 2.362 28 K HA -0.081 4.239 4.320 0.000 0.000 0.200 28 K C 1.730 178.333 176.600 0.006 0.000 1.046 28 K CA 1.676 57.966 56.287 0.006 0.000 0.952 28 K CB -0.478 32.027 32.500 0.008 0.000 0.753 28 K HN 0.481 nan 8.250 nan 0.000 0.466 29 V N -0.148 119.768 119.914 0.004 0.000 2.970 29 V HA -0.117 4.003 4.120 0.000 0.000 0.260 29 V C 2.157 178.252 176.094 0.002 0.000 1.100 29 V CA 1.607 63.909 62.300 0.003 0.000 1.122 29 V CB -0.962 30.862 31.823 0.002 0.000 0.721 29 V HN 0.519 nan 8.190 nan 0.000 0.483 30 T N -2.251 112.304 114.554 0.001 0.000 3.081 30 T HA 0.208 4.558 4.350 0.000 0.000 0.255 30 T C 0.629 175.329 174.700 0.001 0.000 1.113 30 T CA -0.032 62.068 62.100 -0.001 0.000 1.082 30 T CB -0.263 68.602 68.868 -0.004 0.000 0.939 30 T HN 0.340 nan 8.240 nan 0.000 0.506 31 L N 2.513 123.739 121.223 0.004 0.000 2.453 31 L HA 0.534 4.874 4.340 0.000 0.000 0.272 31 L C 0.944 177.820 176.870 0.010 0.000 1.182 31 L CA 1.555 56.400 54.840 0.007 0.000 0.858 31 L CB -0.356 41.709 42.059 0.011 0.000 1.120 31 L HN 0.728 nan 8.230 nan 0.000 0.474 32 G N 4.396 113.201 108.800 0.009 0.000 2.756 32 G HA2 -0.151 3.809 3.960 0.000 0.000 0.678 32 G HA3 -0.151 3.809 3.960 0.000 0.000 0.678 32 G C -1.982 172.918 174.900 0.001 0.000 1.349 32 G CA -0.284 44.822 45.100 0.010 0.000 0.847 32 G HN 0.586 nan 8.290 nan 0.000 0.548 33 P HA 0.048 nan 4.420 nan 0.000 0.221 33 P C 0.827 178.121 177.300 -0.010 0.000 1.150 33 P CA 1.162 64.253 63.100 -0.014 0.000 0.800 33 P CB 0.152 31.835 31.700 -0.028 0.000 0.787 34 K N 0.571 120.970 120.400 -0.001 0.000 2.681 34 K HA 0.274 4.594 4.320 0.000 0.000 0.211 34 K C 0.962 177.563 176.600 0.003 0.000 1.075 34 K CA -0.187 56.101 56.287 0.001 0.000 1.141 34 K CB 0.448 32.953 32.500 0.007 0.000 0.896 34 K HN 0.046 nan 8.250 nan 0.000 0.470 35 G N 1.419 110.220 108.800 0.001 0.000 2.491 35 G HA2 0.070 4.030 3.960 0.000 0.000 0.238 35 G HA3 0.070 4.030 3.960 0.000 0.000 0.238 35 G C 0.193 175.092 174.900 -0.002 0.000 1.277 35 G CA -0.410 44.691 45.100 0.001 0.000 0.851 35 G HN 0.116 nan 8.290 nan 0.000 0.573 36 R N 0.813 121.312 120.500 -0.001 0.000 2.543 36 R HA 0.178 4.518 4.340 0.000 0.000 0.268 36 R C 0.040 176.337 176.300 -0.005 0.000 1.067 36 R CA -0.669 55.430 56.100 -0.003 0.000 1.142 36 R CB 0.481 30.780 30.300 -0.001 0.000 1.110 36 R HN 0.635 nan 8.270 nan 0.000 0.549 37 N N -0.661 118.035 118.700 -0.006 0.000 2.529 37 N HA 0.216 4.956 4.740 0.000 0.000 0.278 37 N C -0.821 174.684 175.510 -0.007 0.000 1.146 37 N CA -0.294 52.752 53.050 -0.008 0.000 0.980 37 N CB 1.082 39.564 38.487 -0.010 0.000 1.124 37 N HN 0.114 nan 8.380 nan 0.000 0.458 38 V N 2.061 121.970 119.914 -0.008 0.000 2.495 38 V HA 0.330 4.450 4.120 0.000 0.000 0.298 38 V C -0.269 175.819 176.094 -0.010 0.000 1.031 38 V CA -0.833 61.463 62.300 -0.008 0.000 0.871 38 V CB 1.791 33.609 31.823 -0.007 0.000 0.988 38 V HN 0.327 nan 8.190 nan 0.000 0.432 39 V N 6.320 126.229 119.914 -0.010 0.000 2.350 39 V HA 0.422 4.542 4.120 0.000 0.000 0.276 39 V C -0.148 175.940 176.094 -0.011 0.000 1.028 39 V CA -0.374 61.918 62.300 -0.012 0.000 0.860 39 V CB 1.134 32.950 31.823 -0.013 0.000 0.990 39 V HN 0.610 nan 8.190 nan 0.000 0.453 40 L N 3.908 125.124 121.223 -0.013 0.000 2.272 40 L HA 0.507 4.847 4.340 0.000 0.000 0.289 40 L C -0.028 176.834 176.870 -0.012 0.000 1.032 40 L CA -0.504 54.330 54.840 -0.010 0.000 0.810 40 L CB 1.414 43.468 42.059 -0.009 0.000 1.205 40 L HN 0.507 nan 8.230 nan 0.000 0.422 41 D N 3.157 123.553 120.400 -0.007 0.000 2.345 41 D HA 0.201 4.841 4.640 0.000 0.000 0.247 41 D C -0.365 175.935 176.300 0.001 0.000 1.108 41 D CA 0.146 54.142 54.000 -0.006 0.000 0.894 41 D CB 1.016 41.816 40.800 0.001 0.000 1.203 41 D HN 0.319 nan 8.370 nan 0.000 0.430 42 K N 0.384 120.782 120.400 -0.005 0.000 2.156 42 K HA 0.250 4.570 4.320 0.000 0.000 0.250 42 K C 1.105 177.742 176.600 0.062 0.000 0.955 42 K CA -0.548 55.752 56.287 0.022 0.000 0.855 42 K CB 1.346 33.831 32.500 -0.025 0.000 1.101 42 K HN 0.377 nan 8.250 nan 0.000 0.434 43 S N 1.431 117.206 115.700 0.126 0.000 2.507 43 S HA -0.055 4.415 4.470 0.000 0.000 0.235 43 S C 0.309 175.059 174.600 0.250 0.000 0.988 43 S CA 0.388 58.676 58.200 0.147 0.000 0.944 43 S CB -0.710 62.560 63.200 0.117 0.000 0.762 43 S HN 0.556 nan 8.310 nan 0.000 0.526 44 F N -1.731 118.217 119.950 -0.003 0.000 2.668 44 F HA 0.684 5.211 4.527 0.000 0.000 0.309 44 F C 0.232 176.031 175.800 -0.002 0.000 1.117 44 F CA -0.447 57.552 58.000 -0.002 0.000 0.951 44 F CB 0.690 39.689 39.000 -0.002 0.000 1.323 44 F HN 0.339 nan 8.300 nan 0.000 0.451 45 G N 1.073 109.663 108.800 -0.350 0.000 2.645 45 G HA2 0.264 4.224 3.960 0.000 0.000 0.239 45 G HA3 0.264 4.224 3.960 0.000 0.000 0.239 45 G C -0.286 174.463 174.900 -0.251 0.000 1.331 45 G CA -0.194 44.646 45.100 -0.433 0.000 0.890 45 G HN 2.012 nan 8.290 nan 0.000 0.572 46 A N 1.026 123.713 122.820 -0.223 0.000 2.462 46 A HA 0.655 4.975 4.320 0.000 0.000 0.243 46 A C -1.273 176.239 177.584 -0.121 0.000 1.076 46 A CA 0.146 52.102 52.037 -0.135 0.000 0.773 46 A CB -0.218 18.716 19.000 -0.110 0.000 1.010 46 A HN 0.735 nan 8.150 nan 0.000 0.493 47 P HA 0.264 nan 4.420 nan 0.000 0.272 47 P C -0.295 176.973 177.300 -0.053 0.000 1.230 47 P CA -0.062 63.004 63.100 -0.057 0.000 0.788 47 P CB 0.443 32.121 31.700 -0.037 0.000 0.949 48 T N 2.381 116.909 114.554 -0.042 0.000 2.780 48 T HA 0.402 4.752 4.350 0.000 0.000 0.294 48 T C 0.399 175.083 174.700 -0.027 0.000 0.949 48 T CA -0.091 61.988 62.100 -0.035 0.000 1.074 48 T CB -0.226 68.625 68.868 -0.028 0.000 0.910 48 T HN 0.175 nan 8.240 nan 0.000 0.501 49 I N 2.976 123.530 120.570 -0.026 0.000 2.321 49 I HA 0.462 4.632 4.170 0.000 0.000 0.291 49 I C 0.566 176.671 176.117 -0.019 0.000 0.998 49 I CA -0.362 60.925 61.300 -0.021 0.000 1.227 49 I CB 1.584 39.572 38.000 -0.020 0.000 1.368 49 I HN 0.502 nan 8.210 nan 0.000 0.466 50 T N 4.492 119.036 114.554 -0.016 0.000 2.900 50 T HA 0.394 4.744 4.350 0.000 0.000 0.303 50 T C 0.032 174.724 174.700 -0.013 0.000 1.142 50 T CA -0.635 61.456 62.100 -0.015 0.000 1.007 50 T CB 1.558 70.416 68.868 -0.016 0.000 1.156 50 T HN 0.643 nan 8.240 nan 0.000 0.490 51 K N 1.479 121.871 120.400 -0.013 0.000 2.414 51 K HA 0.193 4.513 4.320 0.000 0.000 0.204 51 K C -0.549 176.044 176.600 -0.012 0.000 1.026 51 K CA -0.308 55.972 56.287 -0.012 0.000 1.108 51 K CB 0.484 32.977 32.500 -0.011 0.000 0.855 51 K HN 0.406 nan 8.250 nan 0.000 0.517 52 D N 0.360 120.751 120.400 -0.015 0.000 2.347 52 D HA 0.099 4.739 4.640 0.000 0.000 0.235 52 D C 1.139 177.430 176.300 -0.015 0.000 1.149 52 D CA -0.159 53.831 54.000 -0.017 0.000 0.850 52 D CB 1.322 42.110 40.800 -0.021 0.000 1.061 52 D HN 0.201 nan 8.370 nan 0.000 0.487 53 G N 2.539 111.331 108.800 -0.013 0.000 2.450 53 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 53 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 53 G C 1.494 176.386 174.900 -0.014 0.000 1.130 53 G CA 0.648 45.742 45.100 -0.011 0.000 0.760 53 G HN 0.483 nan 8.290 nan 0.000 0.557 54 V N 0.967 120.870 119.914 -0.019 0.000 2.358 54 V HA -0.159 3.961 4.120 0.000 0.000 0.246 54 V C 3.073 179.154 176.094 -0.020 0.000 1.047 54 V CA 2.130 64.416 62.300 -0.022 0.000 1.035 54 V CB -0.478 31.328 31.823 -0.029 0.000 0.658 54 V HN 0.363 nan 8.190 nan 0.000 0.452 55 S N 0.072 115.760 115.700 -0.019 0.000 2.368 55 S HA -0.172 4.298 4.470 0.000 0.000 0.225 55 S C 2.027 176.618 174.600 -0.014 0.000 1.030 55 S CA 1.549 59.739 58.200 -0.017 0.000 0.999 55 S CB -0.260 62.930 63.200 -0.016 0.000 0.844 55 S HN 0.391 nan 8.310 nan 0.000 0.459 56 V N 2.128 122.034 119.914 -0.012 0.000 2.295 56 V HA -0.205 3.915 4.120 0.000 0.000 0.246 56 V C 2.702 178.790 176.094 -0.010 0.000 1.049 56 V CA 1.702 63.996 62.300 -0.010 0.000 1.024 56 V CB -1.331 30.487 31.823 -0.008 0.000 0.648 56 V HN 0.543 nan 8.190 nan 0.000 0.447 57 A N -0.166 122.647 122.820 -0.011 0.000 1.908 57 A HA -0.291 4.029 4.320 0.000 0.000 0.218 57 A C 2.359 179.935 177.584 -0.014 0.000 1.181 57 A CA 2.195 54.225 52.037 -0.012 0.000 0.627 57 A CB -0.610 18.380 19.000 -0.015 0.000 0.818 57 A HN 0.485 nan 8.150 nan 0.000 0.445 58 R N -0.533 119.957 120.500 -0.017 0.000 2.119 58 R HA -0.160 4.180 4.340 0.000 0.000 0.246 58 R C 1.950 178.241 176.300 -0.013 0.000 1.146 58 R CA 1.694 57.783 56.100 -0.018 0.000 0.962 58 R CB -0.170 30.119 30.300 -0.019 0.000 0.863 58 R HN 0.535 nan 8.270 nan 0.000 0.442 59 E N 0.138 120.332 120.200 -0.009 0.000 2.216 59 E HA -0.051 4.299 4.350 0.000 0.000 0.192 59 E C 0.375 176.973 176.600 -0.004 0.000 0.988 59 E CA 0.321 56.718 56.400 -0.005 0.000 0.834 59 E CB 0.104 29.802 29.700 -0.003 0.000 0.772 59 E HN 0.220 nan 8.360 nan 0.000 0.479 60 I N 2.525 123.092 120.570 -0.005 0.000 2.578 60 I HA 0.034 4.204 4.170 0.000 0.000 0.286 60 I C 0.442 176.556 176.117 -0.004 0.000 1.126 60 I CA 0.563 61.861 61.300 -0.003 0.000 1.380 60 I CB -0.494 37.505 38.000 -0.003 0.000 1.408 60 I HN -0.016 nan 8.210 nan 0.000 0.532 61 E N 7.101 127.299 120.200 -0.003 0.000 2.304 61 E HA 0.530 4.880 4.350 0.000 0.000 0.277 61 E C -1.685 174.914 176.600 -0.002 0.000 0.898 61 E CA -0.633 55.764 56.400 -0.004 0.000 0.764 61 E CB 2.105 31.802 29.700 -0.005 0.000 1.216 61 E HN 0.432 nan 8.360 nan 0.000 0.419 62 L N 3.362 124.583 121.223 -0.002 0.000 2.330 62 L HA 0.379 4.719 4.340 0.000 0.000 0.271 62 L C 1.416 178.286 176.870 -0.001 0.000 1.013 62 L CA -0.458 54.384 54.840 0.003 0.000 0.816 62 L CB 1.704 43.769 42.059 0.010 0.000 1.287 62 L HN 0.750 nan 8.230 nan 0.000 0.435 63 E N 0.857 121.060 120.200 0.004 0.000 2.047 63 E HA -0.168 4.182 4.350 0.000 0.000 0.191 63 E C 0.521 177.123 176.600 0.004 0.000 0.987 63 E CA 0.566 56.967 56.400 0.002 0.000 0.799 63 E CB 0.253 29.958 29.700 0.007 0.000 0.752 63 E HN 0.644 nan 8.360 nan 0.000 0.449 64 D N 0.761 121.175 120.400 0.023 0.000 2.412 64 D HA -0.060 4.581 4.640 0.000 0.000 0.257 64 D C 0.493 176.805 176.300 0.020 0.000 1.217 64 D CA 0.234 54.262 54.000 0.047 0.000 0.897 64 D CB 0.887 41.736 40.800 0.082 0.000 1.132 64 D HN 0.131 nan 8.370 nan 0.000 0.493 65 K N 3.119 123.490 120.400 -0.048 0.000 2.147 65 K HA -0.134 4.186 4.320 0.000 0.000 0.205 65 K C 1.722 178.185 176.600 -0.228 0.000 1.049 65 K CA 0.996 57.173 56.287 -0.183 0.000 0.936 65 K CB 0.047 32.359 32.500 -0.314 0.000 0.722 65 K HN 0.460 nan 8.250 nan 0.000 0.446 66 F N 1.639 121.579 119.950 -0.018 0.000 2.149 66 F HA -0.061 4.466 4.527 0.000 0.000 0.294 66 F C 2.284 178.075 175.800 -0.015 0.000 1.095 66 F CA 1.003 58.990 58.000 -0.021 0.000 1.276 66 F CB -0.335 38.650 39.000 -0.025 0.000 1.023 66 F HN 0.024 nan 8.300 nan 0.000 0.480 67 E N 0.124 120.430 120.200 0.177 0.000 2.085 67 E HA -0.272 4.078 4.350 0.000 0.000 0.194 67 E C 1.829 178.459 176.600 0.050 0.000 0.994 67 E CA 1.460 57.916 56.400 0.093 0.000 0.801 67 E CB -0.407 29.335 29.700 0.071 0.000 0.743 67 E HN 0.326 nan 8.360 nan 0.000 0.453 68 N N 0.638 119.353 118.700 0.025 0.000 2.104 68 N HA -0.168 4.572 4.740 0.000 0.000 0.190 68 N C 1.786 177.294 175.510 -0.004 0.000 1.024 68 N CA 1.300 54.350 53.050 -0.000 0.000 0.853 68 N CB -0.023 38.451 38.487 -0.022 0.000 1.008 68 N HN 0.061 nan 8.380 nan 0.000 0.424 69 M N -0.469 119.125 119.600 -0.010 0.000 2.082 69 M HA -0.099 4.381 4.480 0.000 0.000 0.258 69 M C 2.201 178.510 176.300 0.016 0.000 1.069 69 M CA 1.880 57.176 55.300 -0.006 0.000 1.102 69 M CB -0.788 31.807 32.600 -0.008 0.000 1.336 69 M HN 0.355 nan 8.290 nan 0.000 0.404 70 G N -0.122 108.699 108.800 0.035 0.000 2.529 70 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 70 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 70 G C 1.584 176.496 174.900 0.021 0.000 1.177 70 G CA 1.353 46.474 45.100 0.034 0.000 0.773 70 G HN 0.577 nan 8.290 nan 0.000 0.573 71 A N -0.169 122.661 122.820 0.017 0.000 1.877 71 A HA -0.089 4.231 4.320 0.000 0.000 0.216 71 A C 2.405 179.991 177.584 0.003 0.000 1.186 71 A CA 2.115 54.158 52.037 0.009 0.000 0.620 71 A CB -0.436 18.569 19.000 0.007 0.000 0.822 71 A HN 0.337 nan 8.150 nan 0.000 0.443 72 Q N -0.779 119.021 119.800 -0.001 0.000 2.226 72 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 72 Q C 2.067 178.064 176.000 -0.004 0.000 0.975 72 Q CA 1.251 57.050 55.803 -0.007 0.000 0.866 72 Q CB -0.499 28.232 28.738 -0.013 0.000 0.915 72 Q HN 0.774 nan 8.270 nan 0.000 0.440 73 M N -0.367 119.235 119.600 0.003 0.000 2.077 73 M HA -0.131 4.349 4.480 0.000 0.000 0.261 73 M C 2.262 178.568 176.300 0.011 0.000 1.070 73 M CA 1.385 56.690 55.300 0.009 0.000 1.125 73 M CB -0.325 32.285 32.600 0.016 0.000 1.339 73 M HN 0.159 nan 8.290 nan 0.000 0.409 74 V N -0.223 119.699 119.914 0.013 0.000 2.515 74 V HA -0.225 3.895 4.120 0.000 0.000 0.250 74 V C 2.024 178.119 176.094 0.000 0.000 1.058 74 V CA 1.837 64.145 62.300 0.015 0.000 1.064 74 V CB -0.535 31.300 31.823 0.019 0.000 0.675 74 V HN 0.435 nan 8.190 nan 0.000 0.461 75 K N -0.500 119.897 120.400 -0.006 0.000 2.032 75 K HA -0.192 4.128 4.320 0.000 0.000 0.209 75 K C 2.263 178.843 176.600 -0.033 0.000 1.048 75 K CA 2.038 58.315 56.287 -0.017 0.000 0.927 75 K CB -0.104 32.387 32.500 -0.016 0.000 0.712 75 K HN 0.504 nan 8.250 nan 0.000 0.441 76 E N -0.036 120.145 120.200 -0.030 0.000 2.107 76 E HA -0.134 4.217 4.350 0.000 0.000 0.191 76 E C 2.069 178.622 176.600 -0.079 0.000 0.982 76 E CA 1.329 57.702 56.400 -0.045 0.000 0.809 76 E CB -0.208 29.475 29.700 -0.027 0.000 0.756 76 E HN 0.330 nan 8.360 nan 0.000 0.459 77 V N -0.840 119.040 119.914 -0.056 0.000 2.591 77 V HA 0.087 4.207 4.120 0.000 0.000 0.249 77 V C 2.224 178.204 176.094 -0.190 0.000 1.053 77 V CA 1.532 63.777 62.300 -0.092 0.000 1.068 77 V CB -0.517 31.348 31.823 0.069 0.000 0.689 77 V HN 0.113 nan 8.190 nan 0.000 0.462 78 A N 1.784 124.552 122.820 -0.088 0.000 1.933 78 A HA -0.146 4.175 4.320 0.000 0.000 0.218 78 A C 2.588 180.094 177.584 -0.131 0.000 1.175 78 A CA 2.437 54.428 52.037 -0.075 0.000 0.628 78 A CB -1.062 17.923 19.000 -0.024 0.000 0.814 78 A HN 1.006 nan 8.150 nan 0.000 0.444 79 S N -0.161 115.460 115.700 -0.131 0.000 2.423 79 S HA -0.123 4.347 4.470 0.000 0.000 0.231 79 S C 1.752 176.237 174.600 -0.192 0.000 1.014 79 S CA 1.255 59.382 58.200 -0.123 0.000 0.965 79 S CB -0.317 62.833 63.200 -0.084 0.000 0.785 79 S HN 0.577 nan 8.310 nan 0.000 0.495 80 K N 1.461 121.651 120.400 -0.350 0.000 2.148 80 K HA 0.087 4.407 4.320 0.000 0.000 0.204 80 K C 2.525 178.805 176.600 -0.534 0.000 1.050 80 K CA 1.040 57.012 56.287 -0.525 0.000 0.942 80 K CB -0.563 31.420 32.500 -0.862 0.000 0.724 80 K HN 0.521 nan 8.250 nan 0.000 0.446 81 A N 1.902 124.426 122.820 -0.494 0.000 1.883 81 A HA -0.240 4.080 4.320 0.000 0.000 0.217 81 A C 1.935 179.504 177.584 -0.025 0.000 1.186 81 A CA 2.003 53.983 52.037 -0.095 0.000 0.624 81 A CB -0.737 18.285 19.000 0.036 0.000 0.822 81 A HN 0.338 nan 8.150 nan 0.000 0.444 82 N N -0.301 118.365 118.700 -0.055 0.000 2.188 82 N HA -0.129 4.611 4.740 0.000 0.000 0.184 82 N C 1.181 176.692 175.510 0.002 0.000 1.018 82 N CA 1.369 54.407 53.050 -0.019 0.000 0.858 82 N CB -0.105 38.361 38.487 -0.035 0.000 0.989 82 N HN 0.417 nan 8.380 nan 0.000 0.426 83 D N -0.130 120.253 120.400 -0.029 0.000 2.117 83 D HA -0.106 4.534 4.640 0.000 0.000 0.197 83 D C 1.686 178.005 176.300 0.031 0.000 0.987 83 D CA 1.131 55.128 54.000 -0.004 0.000 0.829 83 D CB -0.282 40.489 40.800 -0.047 0.000 0.961 83 D HN 0.373 nan 8.370 nan 0.000 0.460 84 A N 0.282 123.123 122.820 0.035 0.000 1.970 84 A HA 0.249 4.569 4.320 0.000 0.000 0.216 84 A C 2.017 179.646 177.584 0.076 0.000 1.170 84 A CA 1.661 53.740 52.037 0.070 0.000 0.645 84 A CB 0.068 19.149 19.000 0.134 0.000 0.816 84 A HN 0.234 nan 8.150 nan 0.000 0.447 85 A N -3.054 119.818 122.820 0.086 0.000 2.390 85 A HA 0.471 4.791 4.320 0.000 0.000 0.225 85 A C 1.630 179.289 177.584 0.125 0.000 1.232 85 A CA 1.028 53.120 52.037 0.091 0.000 0.964 85 A CB -0.136 18.912 19.000 0.080 0.000 1.064 85 A HN 1.809 nan 8.150 nan 0.000 0.525 86 G N -0.792 108.095 108.800 0.146 0.000 2.159 86 G HA2 -0.153 3.807 3.960 0.000 0.000 0.256 86 G HA3 -0.153 3.807 3.960 0.000 0.000 0.256 86 G C -0.204 174.705 174.900 0.015 0.000 0.977 86 G CA 0.611 45.786 45.100 0.125 0.000 0.652 86 G HN 0.875 nan 8.290 nan 0.000 0.531 87 D N -2.778 117.638 120.400 0.027 0.000 2.742 87 D HA 0.575 5.215 4.640 0.000 0.000 0.262 87 D C 0.792 177.106 176.300 0.022 0.000 1.240 87 D CA 1.373 55.380 54.000 0.012 0.000 0.752 87 D CB 0.485 41.295 40.800 0.016 0.000 1.290 87 D HN 1.351 nan 8.370 nan 0.000 0.420 88 G N 0.090 108.900 108.800 0.016 0.000 2.211 88 G HA2 -0.250 3.710 3.960 0.000 0.000 0.201 88 G HA3 -0.250 3.710 3.960 0.000 0.000 0.201 88 G C 1.145 176.057 174.900 0.020 0.000 0.997 88 G CA 0.737 45.854 45.100 0.028 0.000 0.652 88 G HN 0.557 nan 8.290 nan 0.000 0.500 89 T N 1.229 115.783 114.554 0.001 0.000 2.684 89 T HA -0.120 4.230 4.350 0.000 0.000 0.267 89 T C 2.573 177.273 174.700 0.000 0.000 1.036 89 T CA 2.603 64.697 62.100 -0.010 0.000 1.148 89 T CB -0.418 68.434 68.868 -0.025 0.000 0.863 89 T HN 0.458 nan 8.240 nan 0.000 0.436 90 T N 1.532 116.087 114.554 0.002 0.000 2.708 90 T HA -0.105 4.245 4.350 0.000 0.000 0.266 90 T C 2.265 176.973 174.700 0.014 0.000 1.037 90 T CA 1.683 63.786 62.100 0.005 0.000 1.146 90 T CB -0.717 68.152 68.868 0.003 0.000 0.865 90 T HN 0.414 nan 8.240 nan 0.000 0.435 91 T N 2.222 116.787 114.554 0.019 0.000 2.684 91 T HA -0.088 4.262 4.350 0.000 0.000 0.267 91 T C 2.418 177.137 174.700 0.033 0.000 1.036 91 T CA 1.275 63.391 62.100 0.026 0.000 1.148 91 T CB -0.675 68.211 68.868 0.030 0.000 0.863 91 T HN 0.438 nan 8.240 nan 0.000 0.436 92 A N 1.434 124.278 122.820 0.040 0.000 1.917 92 A HA -0.177 4.143 4.320 0.000 0.000 0.219 92 A C 2.567 180.175 177.584 0.040 0.000 1.182 92 A CA 2.287 54.356 52.037 0.053 0.000 0.633 92 A CB -1.351 17.689 19.000 0.066 0.000 0.819 92 A HN 0.514 nan 8.150 nan 0.000 0.448 93 T N -0.304 114.266 114.554 0.026 0.000 2.708 93 T HA -0.132 4.218 4.350 0.000 0.000 0.266 93 T C 1.991 176.703 174.700 0.021 0.000 1.037 93 T CA 1.933 64.045 62.100 0.020 0.000 1.146 93 T CB -0.787 68.088 68.868 0.011 0.000 0.865 93 T HN 0.721 nan 8.240 nan 0.000 0.435 94 V N 0.436 120.362 119.914 0.020 0.000 2.667 94 V HA 0.017 4.137 4.120 0.000 0.000 0.252 94 V C 2.164 178.271 176.094 0.021 0.000 1.065 94 V CA 1.274 63.585 62.300 0.019 0.000 1.083 94 V CB -0.970 30.863 31.823 0.017 0.000 0.692 94 V HN 0.442 nan 8.190 nan 0.000 0.468 95 L N 0.675 121.913 121.223 0.026 0.000 2.027 95 L HA -0.003 4.337 4.340 0.000 0.000 0.206 95 L C 3.092 179.978 176.870 0.028 0.000 1.074 95 L CA 1.749 56.606 54.840 0.028 0.000 0.745 95 L CB -0.958 41.121 42.059 0.034 0.000 0.898 95 L HN 0.426 nan 8.230 nan 0.000 0.433 96 A N -0.460 122.379 122.820 0.032 0.000 1.892 96 A HA -0.333 3.987 4.320 0.000 0.000 0.218 96 A C 2.256 179.855 177.584 0.024 0.000 1.188 96 A CA 2.183 54.239 52.037 0.031 0.000 0.631 96 A CB -0.751 18.270 19.000 0.035 0.000 0.822 96 A HN 0.528 nan 8.150 nan 0.000 0.447 97 Q N -0.678 119.135 119.800 0.021 0.000 2.096 97 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 97 Q C 2.182 178.192 176.000 0.016 0.000 0.982 97 Q CA 1.805 57.619 55.803 0.018 0.000 0.850 97 Q CB -0.346 28.401 28.738 0.016 0.000 0.901 97 Q HN 0.623 nan 8.270 nan 0.000 0.422 98 A N 0.576 123.406 122.820 0.017 0.000 1.898 98 A HA -0.129 4.191 4.320 0.000 0.000 0.216 98 A C 1.964 179.557 177.584 0.014 0.000 1.181 98 A CA 1.248 53.294 52.037 0.015 0.000 0.620 98 A CB -0.554 18.455 19.000 0.015 0.000 0.819 98 A HN 0.467 nan 8.150 nan 0.000 0.442 99 I N -0.368 120.212 120.570 0.017 0.000 2.163 99 I HA -0.245 3.925 4.170 0.000 0.000 0.240 99 I C 2.314 178.440 176.117 0.015 0.000 1.081 99 I CA 1.379 62.689 61.300 0.016 0.000 1.353 99 I CB -0.448 37.563 38.000 0.018 0.000 1.054 99 I HN 0.264 nan 8.210 nan 0.000 0.407 100 I N 0.530 121.111 120.570 0.017 0.000 2.163 100 I HA -0.308 3.863 4.170 0.000 0.000 0.243 100 I C 2.624 178.750 176.117 0.014 0.000 1.085 100 I CA 1.736 63.046 61.300 0.017 0.000 1.347 100 I CB -0.724 37.288 38.000 0.019 0.000 1.044 100 I HN 0.259 nan 8.210 nan 0.000 0.408 101 T N 0.205 114.767 114.554 0.013 0.000 2.635 101 T HA -0.189 4.161 4.350 0.000 0.000 0.267 101 T C 1.837 176.543 174.700 0.010 0.000 1.040 101 T CA 1.462 63.569 62.100 0.011 0.000 1.156 101 T CB -0.203 68.671 68.868 0.010 0.000 0.863 101 T HN 0.323 nan 8.240 nan 0.000 0.430 102 E N 0.514 120.720 120.200 0.010 0.000 2.107 102 E HA 0.014 4.364 4.350 0.000 0.000 0.191 102 E C 2.605 179.211 176.600 0.009 0.000 0.982 102 E CA 0.945 57.350 56.400 0.008 0.000 0.809 102 E CB -0.798 28.907 29.700 0.008 0.000 0.756 102 E HN 0.557 nan 8.360 nan 0.000 0.459 103 G N 1.757 110.563 108.800 0.010 0.000 2.446 103 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 103 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 103 G C 1.730 176.636 174.900 0.010 0.000 1.168 103 G CA 0.628 45.734 45.100 0.010 0.000 0.771 103 G HN 0.164 nan 8.290 nan 0.000 0.551 104 L N -0.214 121.015 121.223 0.010 0.000 2.093 104 L HA -0.031 4.309 4.340 0.000 0.000 0.208 104 L C 2.948 179.823 176.870 0.008 0.000 1.085 104 L CA 1.144 55.989 54.840 0.010 0.000 0.755 104 L CB -0.359 41.706 42.059 0.010 0.000 0.904 104 L HN 0.214 nan 8.230 nan 0.000 0.435 105 K N 0.251 120.655 120.400 0.007 0.000 2.063 105 K HA -0.165 4.155 4.320 0.000 0.000 0.208 105 K C 2.230 178.833 176.600 0.005 0.000 1.048 105 K CA 1.464 57.754 56.287 0.006 0.000 0.928 105 K CB -0.218 32.285 32.500 0.005 0.000 0.713 105 K HN 0.287 nan 8.250 nan 0.000 0.442 106 A N 0.748 123.572 122.820 0.006 0.000 1.930 106 A HA -0.096 4.224 4.320 0.000 0.000 0.217 106 A C 2.315 179.902 177.584 0.006 0.000 1.175 106 A CA 1.210 53.250 52.037 0.006 0.000 0.627 106 A CB -0.496 18.507 19.000 0.006 0.000 0.815 106 A HN 0.068 nan 8.150 nan 0.000 0.443 107 V N -0.081 119.838 119.914 0.007 0.000 2.343 107 V HA -0.241 3.879 4.120 0.000 0.000 0.247 107 V C 3.020 179.118 176.094 0.007 0.000 1.051 107 V CA 1.891 64.196 62.300 0.008 0.000 1.036 107 V CB -1.172 30.657 31.823 0.011 0.000 0.654 107 V HN 0.595 nan 8.190 nan 0.000 0.451 108 A N -0.092 122.731 122.820 0.006 0.000 2.019 108 A HA -0.026 4.294 4.320 0.000 0.000 0.219 108 A C 2.315 179.901 177.584 0.003 0.000 1.164 108 A CA 1.722 53.761 52.037 0.004 0.000 0.644 108 A CB -0.564 18.439 19.000 0.004 0.000 0.805 108 A HN 0.575 nan 8.150 nan 0.000 0.449 109 A N -1.798 121.024 122.820 0.003 0.000 2.119 109 A HA 0.371 4.691 4.320 0.000 0.000 0.217 109 A C 1.786 179.371 177.584 0.002 0.000 1.153 109 A CA 1.442 53.480 52.037 0.003 0.000 0.692 109 A CB -0.719 18.283 19.000 0.003 0.000 0.799 109 A HN 1.862 nan 8.150 nan 0.000 0.458 110 G N -2.017 106.785 108.800 0.003 0.000 2.138 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.193 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.193 110 G C 0.049 174.951 174.900 0.004 0.000 0.998 110 G CA 0.071 45.173 45.100 0.003 0.000 0.668 110 G HN 0.335 nan 8.290 nan 0.000 0.516 111 M N 0.663 120.266 119.600 0.004 0.000 2.255 111 M HA 0.277 4.757 4.480 0.000 0.000 0.336 111 M C 0.661 176.964 176.300 0.006 0.000 1.135 111 M CA -0.614 54.689 55.300 0.005 0.000 1.145 111 M CB 0.602 33.205 32.600 0.005 0.000 1.473 111 M HN 0.142 nan 8.290 nan 0.000 0.462 112 N N 2.795 121.498 118.700 0.006 0.000 2.431 112 N HA 0.087 4.827 4.740 0.000 0.000 0.265 112 N C -2.062 173.453 175.510 0.009 0.000 1.184 112 N CA -1.165 51.889 53.050 0.007 0.000 0.943 112 N CB 1.140 39.631 38.487 0.006 0.000 1.080 112 N HN 0.301 nan 8.380 nan 0.000 0.477 113 P HA -0.093 nan 4.420 nan 0.000 0.218 113 P C 1.598 178.905 177.300 0.011 0.000 1.149 113 P CA 1.139 64.246 63.100 0.012 0.000 0.817 113 P CB 0.258 31.967 31.700 0.015 0.000 0.785 114 M N -0.775 118.832 119.600 0.011 0.000 2.132 114 M HA -0.109 4.371 4.480 0.000 0.000 0.263 114 M C 1.471 177.776 176.300 0.008 0.000 1.065 114 M CA 1.602 56.908 55.300 0.010 0.000 1.122 114 M CB -1.635 30.971 32.600 0.010 0.000 1.365 114 M HN -0.034 nan 8.290 nan 0.000 0.411 115 D N 0.492 120.896 120.400 0.007 0.000 2.117 115 D HA -0.056 4.584 4.640 0.000 0.000 0.198 115 D C 2.303 178.606 176.300 0.005 0.000 0.982 115 D CA 0.960 54.963 54.000 0.005 0.000 0.828 115 D CB -0.158 40.645 40.800 0.005 0.000 0.967 115 D HN 0.309 nan 8.370 nan 0.000 0.464 116 L N 0.711 121.938 121.223 0.007 0.000 2.042 116 L HA -0.178 4.162 4.340 0.000 0.000 0.210 116 L C 2.529 179.403 176.870 0.007 0.000 1.076 116 L CA 1.173 56.017 54.840 0.007 0.000 0.749 116 L CB -0.312 41.751 42.059 0.008 0.000 0.893 116 L HN -0.025 nan 8.230 nan 0.000 0.432 117 K N 0.229 120.634 120.400 0.008 0.000 2.057 117 K HA -0.223 4.097 4.320 0.000 0.000 0.207 117 K C 2.351 178.954 176.600 0.005 0.000 1.049 117 K CA 1.359 57.650 56.287 0.007 0.000 0.931 117 K CB -0.007 32.499 32.500 0.009 0.000 0.714 117 K HN 0.085 nan 8.250 nan 0.000 0.440 118 R N -0.343 120.159 120.500 0.004 0.000 2.096 118 R HA -0.089 4.251 4.340 0.000 0.000 0.235 118 R C 2.235 178.535 176.300 0.001 0.000 1.127 118 R CA 1.538 57.639 56.100 0.002 0.000 0.968 118 R CB -0.375 29.927 30.300 0.002 0.000 0.861 118 R HN 0.377 nan 8.270 nan 0.000 0.440 119 G N 0.731 109.533 108.800 0.003 0.000 2.404 119 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 119 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 119 G C 1.402 176.304 174.900 0.002 0.000 1.174 119 G CA 0.795 45.897 45.100 0.002 0.000 0.780 119 G HN 0.235 nan 8.290 nan 0.000 0.537 120 I N 1.203 121.775 120.570 0.003 0.000 2.151 120 I HA -0.193 3.977 4.170 0.000 0.000 0.243 120 I C 2.358 178.475 176.117 0.000 0.000 1.080 120 I CA 1.457 62.759 61.300 0.003 0.000 1.339 120 I CB -0.181 37.823 38.000 0.006 0.000 1.039 120 I HN 0.060 nan 8.210 nan 0.000 0.409 121 D N 0.621 121.020 120.400 -0.002 0.000 2.117 121 D HA -0.215 4.425 4.640 0.000 0.000 0.197 121 D C 2.072 178.368 176.300 -0.007 0.000 0.987 121 D CA 1.219 55.215 54.000 -0.007 0.000 0.829 121 D CB -0.260 40.535 40.800 -0.007 0.000 0.961 121 D HN 0.288 nan 8.370 nan 0.000 0.460 122 K N 0.714 121.112 120.400 -0.004 0.000 2.032 122 K HA -0.125 4.195 4.320 0.000 0.000 0.209 122 K C 2.038 178.637 176.600 -0.003 0.000 1.048 122 K CA 1.413 57.697 56.287 -0.003 0.000 0.927 122 K CB -0.094 32.405 32.500 -0.002 0.000 0.712 122 K HN 0.028 nan 8.250 nan 0.000 0.441 123 A N 0.518 123.337 122.820 -0.001 0.000 1.908 123 A HA -0.135 4.185 4.320 0.000 0.000 0.218 123 A C 2.248 179.831 177.584 -0.001 0.000 1.181 123 A CA 1.822 53.860 52.037 0.000 0.000 0.627 123 A CB -0.677 18.324 19.000 0.002 0.000 0.818 123 A HN 0.198 nan 8.150 nan 0.000 0.445 124 V N -0.359 119.553 119.914 -0.004 0.000 2.358 124 V HA -0.205 3.915 4.120 0.000 0.000 0.246 124 V C 2.751 178.838 176.094 -0.012 0.000 1.047 124 V CA 2.403 64.698 62.300 -0.008 0.000 1.035 124 V CB -1.205 30.610 31.823 -0.014 0.000 0.658 124 V HN 0.626 nan 8.190 nan 0.000 0.452 125 T N 0.655 115.201 114.554 -0.013 0.000 2.684 125 T HA -0.210 4.140 4.350 0.000 0.000 0.267 125 T C 2.067 176.763 174.700 -0.008 0.000 1.036 125 T CA 1.737 63.829 62.100 -0.013 0.000 1.148 125 T CB -0.491 68.369 68.868 -0.012 0.000 0.863 125 T HN 0.566 nan 8.240 nan 0.000 0.436 126 A N 1.412 124.230 122.820 -0.005 0.000 1.933 126 A HA 0.145 4.465 4.320 0.000 0.000 0.218 126 A C 2.644 180.228 177.584 0.001 0.000 1.175 126 A CA 1.860 53.896 52.037 -0.001 0.000 0.628 126 A CB -1.075 17.925 19.000 0.000 0.000 0.814 126 A HN 0.523 nan 8.150 nan 0.000 0.444 127 A N -0.658 122.162 122.820 0.001 0.000 1.898 127 A HA 0.034 4.355 4.320 0.000 0.000 0.216 127 A C 2.213 179.799 177.584 0.003 0.000 1.181 127 A CA 1.663 53.702 52.037 0.004 0.000 0.620 127 A CB -0.866 18.137 19.000 0.005 0.000 0.819 127 A HN 0.371 nan 8.150 nan 0.000 0.442 128 V N 0.372 120.284 119.914 -0.003 0.000 2.343 128 V HA -0.212 3.908 4.120 0.000 0.000 0.247 128 V C 2.569 178.663 176.094 -0.001 0.000 1.051 128 V CA 2.121 64.418 62.300 -0.004 0.000 1.036 128 V CB -0.691 31.123 31.823 -0.014 0.000 0.654 128 V HN 0.502 nan 8.190 nan 0.000 0.451 129 E N -0.104 120.095 120.200 -0.001 0.000 2.077 129 E HA -0.238 4.112 4.350 0.000 0.000 0.193 129 E C 2.208 178.810 176.600 0.005 0.000 0.989 129 E CA 1.255 57.656 56.400 0.001 0.000 0.800 129 E CB -0.213 29.487 29.700 0.001 0.000 0.746 129 E HN 0.598 nan 8.360 nan 0.000 0.452 130 E N 0.239 120.443 120.200 0.006 0.000 2.150 130 E HA -0.095 4.255 4.350 0.000 0.000 0.193 130 E C 1.842 178.450 176.600 0.013 0.000 0.985 130 E CA 0.246 56.652 56.400 0.010 0.000 0.814 130 E CB -0.083 29.623 29.700 0.010 0.000 0.752 130 E HN 0.042 nan 8.360 nan 0.000 0.466 131 L N 0.813 122.043 121.223 0.012 0.000 2.046 131 L HA -0.125 4.215 4.340 0.000 0.000 0.208 131 L C 1.946 178.824 176.870 0.014 0.000 1.077 131 L CA 1.723 56.572 54.840 0.015 0.000 0.747 131 L CB -0.851 41.216 42.059 0.014 0.000 0.896 131 L HN 0.135 nan 8.230 nan 0.000 0.432 132 K N -0.725 119.682 120.400 0.010 0.000 2.063 132 K HA -0.150 4.170 4.320 0.000 0.000 0.208 132 K C 2.029 178.635 176.600 0.011 0.000 1.048 132 K CA 1.487 57.780 56.287 0.010 0.000 0.928 132 K CB -0.147 32.357 32.500 0.007 0.000 0.713 132 K HN 0.304 nan 8.250 nan 0.000 0.442 133 A N 1.286 124.113 122.820 0.011 0.000 1.968 133 A HA -0.073 4.248 4.320 0.000 0.000 0.217 133 A C 1.951 179.544 177.584 0.015 0.000 1.169 133 A CA 0.748 52.792 52.037 0.012 0.000 0.638 133 A CB -0.330 18.676 19.000 0.011 0.000 0.812 133 A HN 0.215 nan 8.150 nan 0.000 0.446 134 L N -0.221 121.013 121.223 0.018 0.000 2.376 134 L HA 0.052 4.392 4.340 0.000 0.000 0.219 134 L C 1.040 177.924 176.870 0.023 0.000 1.133 134 L CA 0.778 55.632 54.840 0.023 0.000 0.816 134 L CB -0.613 41.461 42.059 0.026 0.000 0.933 134 L HN 0.363 nan 8.230 nan 0.000 0.449 135 S N -0.475 115.237 115.700 0.019 0.000 2.564 135 S HA 0.224 4.694 4.470 0.000 0.000 0.278 135 S C -0.213 174.397 174.600 0.017 0.000 1.333 135 S CA -0.422 57.789 58.200 0.018 0.000 1.048 135 S CB 0.994 64.203 63.200 0.016 0.000 0.900 135 S HN 0.053 nan 8.310 nan 0.000 0.505 136 V N 7.798 127.722 119.914 0.017 0.000 2.417 136 V HA 0.414 4.534 4.120 0.000 0.000 0.291 136 V C -2.103 173.999 176.094 0.013 0.000 1.024 136 V CA -1.821 60.488 62.300 0.015 0.000 0.861 136 V CB 1.374 33.207 31.823 0.016 0.000 0.985 136 V HN 0.756 nan 8.190 nan 0.000 0.436 137 P HA 0.251 nan 4.420 nan 0.000 0.274 137 P C -0.721 176.585 177.300 0.008 0.000 1.246 137 P CA -0.467 62.638 63.100 0.009 0.000 0.795 137 P CB 0.525 32.230 31.700 0.008 0.000 1.006 138 C N 1.753 121.057 119.300 0.007 0.000 2.621 138 C HA 0.261 4.721 4.460 0.000 0.000 0.272 138 C C 1.638 176.631 174.990 0.004 0.000 1.119 138 C CA 0.184 59.206 59.018 0.006 0.000 1.593 138 C CB -1.144 26.600 27.740 0.006 0.000 1.749 138 C HN 0.559 nan 8.230 nan 0.000 0.420 139 S N 1.629 117.332 115.700 0.004 0.000 2.303 139 S HA -0.017 4.453 4.470 0.000 0.000 0.207 139 S C 0.580 175.182 174.600 0.002 0.000 1.025 139 S CA 0.580 58.782 58.200 0.003 0.000 0.953 139 S CB -0.260 62.942 63.200 0.003 0.000 0.932 139 S HN 0.899 nan 8.310 nan 0.000 0.472 140 D N 1.464 121.865 120.400 0.002 0.000 2.371 140 D HA 0.204 4.844 4.640 0.000 0.000 0.242 140 D C 0.938 177.238 176.300 0.001 0.000 1.218 140 D CA 0.170 54.171 54.000 0.002 0.000 0.945 140 D CB 0.305 41.106 40.800 0.002 0.000 1.137 140 D HN 0.236 nan 8.370 nan 0.000 0.464 141 S N -0.939 114.761 115.700 0.001 0.000 2.522 141 S HA -0.149 4.321 4.470 0.000 0.000 0.227 141 S C 1.561 176.162 174.600 0.001 0.000 0.986 141 S CA 0.568 58.768 58.200 0.000 0.000 0.929 141 S CB -0.397 62.802 63.200 -0.001 0.000 0.769 141 S HN 0.592 nan 8.310 nan 0.000 0.529 142 K N 2.029 122.430 120.400 0.001 0.000 2.025 142 K HA 0.060 4.380 4.320 0.000 0.000 0.207 142 K C 2.269 178.870 176.600 0.002 0.000 1.049 142 K CA 1.187 57.474 56.287 0.001 0.000 0.933 142 K CB -0.678 31.822 32.500 0.001 0.000 0.714 142 K HN 0.365 nan 8.250 nan 0.000 0.438 143 A N 1.123 123.944 122.820 0.002 0.000 1.930 143 A HA -0.094 4.226 4.320 0.000 0.000 0.217 143 A C 2.109 179.695 177.584 0.003 0.000 1.175 143 A CA 1.416 53.455 52.037 0.003 0.000 0.627 143 A CB -0.587 18.416 19.000 0.004 0.000 0.815 143 A HN 0.378 nan 8.150 nan 0.000 0.443 144 I N -0.201 120.371 120.570 0.003 0.000 2.163 144 I HA -0.311 3.859 4.170 0.000 0.000 0.243 144 I C 2.976 179.095 176.117 0.003 0.000 1.085 144 I CA 1.130 62.432 61.300 0.003 0.000 1.347 144 I CB -0.293 37.708 38.000 0.001 0.000 1.044 144 I HN 0.364 nan 8.210 nan 0.000 0.408 145 A N -0.027 122.794 122.820 0.002 0.000 1.877 145 A HA -0.278 4.042 4.320 0.000 0.000 0.216 145 A C 2.247 179.832 177.584 0.001 0.000 1.186 145 A CA 1.679 53.717 52.037 0.001 0.000 0.620 145 A CB -0.671 18.329 19.000 0.000 0.000 0.822 145 A HN 0.450 nan 8.150 nan 0.000 0.443 146 Q N -0.609 119.191 119.800 0.001 0.000 2.096 146 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 146 Q C 2.132 178.133 176.000 0.001 0.000 0.982 146 Q CA 1.809 57.612 55.803 0.000 0.000 0.850 146 Q CB -0.331 28.408 28.738 0.000 0.000 0.901 146 Q HN 0.504 nan 8.270 nan 0.000 0.422 147 V N -0.048 119.868 119.914 0.003 0.000 2.358 147 V HA -0.197 3.923 4.120 0.000 0.000 0.246 147 V C 2.168 178.266 176.094 0.007 0.000 1.047 147 V CA 1.928 64.231 62.300 0.006 0.000 1.035 147 V CB -1.140 30.688 31.823 0.008 0.000 0.658 147 V HN 0.549 nan 8.190 nan 0.000 0.452 148 G N -0.298 108.506 108.800 0.007 0.000 2.418 148 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 148 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 148 G C 1.694 176.597 174.900 0.005 0.000 1.158 148 G CA 1.595 46.700 45.100 0.009 0.000 0.771 148 G HN 0.467 nan 8.290 nan 0.000 0.545 149 T N 1.404 115.959 114.554 0.002 0.000 2.652 149 T HA -0.101 4.249 4.350 0.000 0.000 0.267 149 T C 2.386 177.084 174.700 -0.003 0.000 1.039 149 T CA 1.197 63.296 62.100 -0.001 0.000 1.153 149 T CB -0.202 68.664 68.868 -0.003 0.000 0.863 149 T HN 0.239 nan 8.240 nan 0.000 0.428 150 I N 1.298 121.866 120.570 -0.003 0.000 2.286 150 I HA -0.138 4.032 4.170 0.000 0.000 0.248 150 I C 2.172 178.286 176.117 -0.005 0.000 1.115 150 I CA 1.010 62.306 61.300 -0.006 0.000 1.392 150 I CB -0.246 37.750 38.000 -0.006 0.000 1.065 150 I HN 0.150 nan 8.210 nan 0.000 0.418 151 S N 0.462 116.162 115.700 0.000 0.000 2.660 151 S HA 0.211 4.681 4.470 0.000 0.000 0.223 151 S C 1.084 175.684 174.600 -0.000 0.000 0.963 151 S CA 0.619 58.821 58.200 0.003 0.000 0.932 151 S CB 0.038 63.245 63.200 0.012 0.000 0.775 151 S HN 0.480 nan 8.310 nan 0.000 0.531 152 A N 1.633 124.452 122.820 -0.002 0.000 2.610 152 A HA 0.427 4.747 4.320 0.000 0.000 0.290 152 A C 0.111 177.690 177.584 -0.008 0.000 1.001 152 A CA -0.742 51.293 52.037 -0.004 0.000 1.004 152 A CB -0.093 18.907 19.000 -0.001 0.000 1.220 152 A HN 0.217 nan 8.150 nan 0.000 0.507 153 N N 0.273 118.967 118.700 -0.010 0.000 2.738 153 N HA -0.180 4.560 4.740 0.000 0.000 0.249 153 N C 0.372 175.874 175.510 -0.013 0.000 1.047 153 N CA 1.264 54.306 53.050 -0.013 0.000 0.707 153 N CB -2.123 36.355 38.487 -0.014 0.000 0.937 153 N HN 0.773 nan 8.380 nan 0.000 0.545 154 S N -2.470 113.222 115.700 -0.012 0.000 3.476 154 S HA -0.228 4.242 4.470 0.000 0.000 0.309 154 S C -0.092 174.502 174.600 -0.009 0.000 1.222 154 S CA 1.038 59.231 58.200 -0.012 0.000 0.922 154 S CB -0.765 62.426 63.200 -0.015 0.000 1.023 154 S HN 0.708 nan 8.310 nan 0.000 0.591 155 D N 1.417 121.812 120.400 -0.007 0.000 2.374 155 D HA 0.267 4.907 4.640 0.000 0.000 0.240 155 D C 1.028 177.325 176.300 -0.004 0.000 1.229 155 D CA -0.116 53.881 54.000 -0.006 0.000 0.895 155 D CB 0.474 41.271 40.800 -0.005 0.000 1.046 155 D HN 0.469 nan 8.370 nan 0.000 0.498 156 E N 1.168 121.365 120.200 -0.005 0.000 2.268 156 E HA -0.111 4.239 4.350 0.000 0.000 0.195 156 E C 1.442 178.041 176.600 -0.002 0.000 0.995 156 E CA 0.924 57.322 56.400 -0.003 0.000 0.836 156 E CB 0.321 30.018 29.700 -0.004 0.000 0.763 156 E HN 0.513 nan 8.360 nan 0.000 0.491 157 T N 0.391 114.943 114.554 -0.002 0.000 2.746 157 T HA -0.132 4.218 4.350 0.000 0.000 0.267 157 T C 2.087 176.787 174.700 -0.001 0.000 1.039 157 T CA 1.052 63.151 62.100 -0.002 0.000 1.142 157 T CB -0.189 68.678 68.868 -0.002 0.000 0.866 157 T HN 0.005 nan 8.240 nan 0.000 0.444 158 V N 1.566 121.480 119.914 0.000 0.000 2.307 158 V HA -0.042 4.078 4.120 0.000 0.000 0.245 158 V C 2.938 179.034 176.094 0.003 0.000 1.045 158 V CA 1.865 64.166 62.300 0.002 0.000 1.024 158 V CB -1.462 30.363 31.823 0.003 0.000 0.651 158 V HN 0.585 nan 8.190 nan 0.000 0.449 159 G N -0.328 108.473 108.800 0.002 0.000 2.446 159 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 159 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 159 G C 1.648 176.549 174.900 0.001 0.000 1.168 159 G CA 1.177 46.278 45.100 0.002 0.000 0.771 159 G HN 0.478 nan 8.290 nan 0.000 0.551 160 K N -0.171 120.229 120.400 0.000 0.000 2.032 160 K HA 0.014 4.334 4.320 0.000 0.000 0.209 160 K C 2.558 179.158 176.600 -0.000 0.000 1.048 160 K CA 0.969 57.256 56.287 -0.000 0.000 0.927 160 K CB -0.286 32.213 32.500 -0.001 0.000 0.712 160 K HN 0.330 nan 8.250 nan 0.000 0.441 161 L N 0.754 121.977 121.223 0.000 0.000 1.989 161 L HA -0.226 4.114 4.340 0.000 0.000 0.211 161 L C 2.389 179.259 176.870 0.001 0.000 1.071 161 L CA 1.363 56.203 54.840 0.001 0.000 0.749 161 L CB -0.301 41.759 42.059 0.001 0.000 0.890 161 L HN 0.254 nan 8.230 nan 0.000 0.431 162 I N -0.620 119.952 120.570 0.002 0.000 2.226 162 I HA -0.296 3.874 4.170 0.000 0.000 0.245 162 I C 2.741 178.858 176.117 -0.000 0.000 1.100 162 I CA 1.167 62.468 61.300 0.002 0.000 1.374 162 I CB -0.483 37.520 38.000 0.005 0.000 1.057 162 I HN 0.221 nan 8.210 nan 0.000 0.413 163 A N 0.438 123.258 122.820 0.000 0.000 1.902 163 A HA -0.241 4.079 4.320 0.000 0.000 0.217 163 A C 2.215 179.798 177.584 -0.002 0.000 1.181 163 A CA 1.835 53.872 52.037 -0.001 0.000 0.623 163 A CB -0.595 18.404 19.000 -0.000 0.000 0.818 163 A HN 0.452 nan 8.150 nan 0.000 0.443 164 E N -0.418 119.781 120.200 -0.002 0.000 2.106 164 E HA -0.042 4.308 4.350 0.000 0.000 0.192 164 E C 2.297 178.895 176.600 -0.003 0.000 0.984 164 E CA 0.815 57.214 56.400 -0.002 0.000 0.806 164 E CB -0.247 29.451 29.700 -0.002 0.000 0.750 164 E HN 0.629 nan 8.360 nan 0.000 0.458 165 A N 1.102 123.920 122.820 -0.003 0.000 1.873 165 A HA -0.164 4.156 4.320 0.000 0.000 0.215 165 A C 2.154 179.734 177.584 -0.006 0.000 1.186 165 A CA 1.227 53.261 52.037 -0.005 0.000 0.616 165 A CB -0.392 18.605 19.000 -0.005 0.000 0.823 165 A HN 0.131 nan 8.150 nan 0.000 0.442 166 M N -0.960 118.636 119.600 -0.006 0.000 2.279 166 M HA -0.150 4.330 4.480 0.000 0.000 0.264 166 M C 1.624 177.921 176.300 -0.006 0.000 1.062 166 M CA 1.738 57.033 55.300 -0.007 0.000 1.099 166 M CB -0.543 32.053 32.600 -0.007 0.000 1.394 166 M HN 0.431 nan 8.290 nan 0.000 0.426 167 D N 0.530 120.928 120.400 -0.005 0.000 2.219 167 D HA -0.093 4.547 4.640 0.000 0.000 0.205 167 D C 1.905 178.202 176.300 -0.005 0.000 0.970 167 D CA 1.058 55.056 54.000 -0.004 0.000 0.851 167 D CB 0.248 41.046 40.800 -0.003 0.000 0.943 167 D HN 0.195 nan 8.370 nan 0.000 0.488 168 K N -0.648 119.749 120.400 -0.005 0.000 2.137 168 K HA -0.003 4.317 4.320 0.000 0.000 0.202 168 K C 1.605 178.202 176.600 -0.006 0.000 1.052 168 K CA 1.069 57.353 56.287 -0.005 0.000 0.961 168 K CB 0.581 33.078 32.500 -0.005 0.000 0.741 168 K HN 0.179 nan 8.250 nan 0.000 0.452 169 V N -3.572 116.337 119.914 -0.007 0.000 3.477 169 V HA 0.393 4.513 4.120 0.000 0.000 0.297 169 V C 0.514 176.603 176.094 -0.008 0.000 1.433 169 V CA 0.056 62.352 62.300 -0.008 0.000 1.052 169 V CB -0.011 31.806 31.823 -0.010 0.000 0.895 169 V HN 0.337 nan 8.190 nan 0.000 0.438 170 G N 1.576 110.372 108.800 -0.008 0.000 2.728 170 G HA2 -0.166 3.794 3.960 0.000 0.000 0.294 170 G HA3 -0.166 3.794 3.960 0.000 0.000 0.294 170 G C 0.231 175.125 174.900 -0.009 0.000 1.342 170 G CA 0.051 45.147 45.100 -0.007 0.000 0.866 170 G HN 0.209 nan 8.290 nan 0.000 0.534 171 K N 0.287 120.682 120.400 -0.008 0.000 2.057 171 K HA -0.022 4.298 4.320 0.000 0.000 0.206 171 K C 2.220 178.813 176.600 -0.013 0.000 1.050 171 K CA 1.919 58.200 56.287 -0.009 0.000 0.935 171 K CB -0.222 32.274 32.500 -0.007 0.000 0.715 171 K HN 0.650 nan 8.250 nan 0.000 0.439 172 E N 0.896 121.089 120.200 -0.011 0.000 2.208 172 E HA -0.032 4.318 4.350 0.000 0.000 0.193 172 E C 1.214 177.805 176.600 -0.015 0.000 0.988 172 E CA 0.247 56.639 56.400 -0.012 0.000 0.828 172 E CB -0.387 29.307 29.700 -0.009 0.000 0.763 172 E HN 0.247 nan 8.360 nan 0.000 0.478 173 G N 1.553 110.344 108.800 -0.015 0.000 2.647 173 G HA2 0.141 4.101 3.960 0.000 0.000 0.234 173 G HA3 0.141 4.101 3.960 0.000 0.000 0.234 173 G C 0.110 174.996 174.900 -0.022 0.000 1.252 173 G CA -0.408 44.683 45.100 -0.015 0.000 0.846 173 G HN -0.026 nan 8.290 nan 0.000 0.589 174 V N 1.878 121.779 119.914 -0.021 0.000 2.432 174 V HA 0.378 4.498 4.120 0.000 0.000 0.275 174 V C 0.362 176.439 176.094 -0.027 0.000 1.043 174 V CA -0.111 62.172 62.300 -0.029 0.000 0.925 174 V CB 0.874 32.681 31.823 -0.026 0.000 0.985 174 V HN 0.488 nan 8.190 nan 0.000 0.466 175 I N 3.753 124.303 120.570 -0.034 0.000 2.465 175 I HA 0.513 4.683 4.170 0.000 0.000 0.291 175 I C 0.017 176.119 176.117 -0.024 0.000 1.014 175 I CA -0.157 61.128 61.300 -0.026 0.000 1.093 175 I CB 2.327 40.313 38.000 -0.023 0.000 1.267 175 I HN 0.497 nan 8.210 nan 0.000 0.431 176 T N 4.910 119.455 114.554 -0.015 0.000 2.887 176 T HA 0.608 4.958 4.350 0.000 0.000 0.288 176 T C -0.564 174.136 174.700 -0.001 0.000 1.021 176 T CA -0.505 61.589 62.100 -0.010 0.000 1.000 176 T CB 2.222 71.082 68.868 -0.013 0.000 1.034 176 T HN 0.202 nan 8.240 nan 0.000 0.467 177 V N 2.880 122.798 119.914 0.006 0.000 2.495 177 V HA 0.558 4.678 4.120 0.000 0.000 0.298 177 V C -0.086 176.011 176.094 0.006 0.000 1.031 177 V CA -0.753 61.552 62.300 0.009 0.000 0.871 177 V CB 1.705 33.539 31.823 0.020 0.000 0.988 177 V HN 0.844 nan 8.190 nan 0.000 0.432 178 E N 1.394 121.596 120.200 0.003 0.000 2.359 178 E HA 0.402 4.752 4.350 0.000 0.000 0.266 178 E C -1.453 175.148 176.600 0.001 0.000 0.920 178 E CA -1.056 55.345 56.400 0.001 0.000 0.788 178 E CB 1.945 31.643 29.700 -0.003 0.000 1.279 178 E HN 0.651 nan 8.360 nan 0.000 0.438 179 D N 0.708 121.108 120.400 0.000 0.000 2.472 179 D HA 0.166 4.806 4.640 0.000 0.000 0.237 179 D C 0.134 176.433 176.300 -0.001 0.000 1.141 179 D CA 0.485 54.485 54.000 0.000 0.000 0.875 179 D CB 0.746 41.546 40.800 0.000 0.000 1.192 179 D HN 0.464 nan 8.370 nan 0.000 0.450 180 G N -0.252 108.547 108.800 -0.001 0.000 2.562 180 G HA2 0.359 4.319 3.960 0.000 0.000 0.275 180 G HA3 0.359 4.319 3.960 0.000 0.000 0.275 180 G C 0.861 175.760 174.900 -0.002 0.000 1.196 180 G CA -0.189 44.910 45.100 -0.002 0.000 0.908 180 G HN 0.485 nan 8.290 nan 0.000 0.524 181 T N -3.308 111.245 114.554 -0.002 0.000 3.001 181 T HA 0.515 4.865 4.350 0.000 0.000 0.251 181 T C 0.998 175.697 174.700 -0.002 0.000 1.040 181 T CA 0.786 62.884 62.100 -0.003 0.000 0.985 181 T CB 0.475 69.341 68.868 -0.003 0.000 1.011 181 T HN 1.176 nan 8.240 nan 0.000 0.509 182 G N 0.895 109.693 108.800 -0.002 0.000 2.694 182 G HA2 0.448 4.408 3.960 0.000 0.000 0.246 182 G HA3 0.448 4.408 3.960 0.000 0.000 0.246 182 G C -0.144 174.755 174.900 -0.002 0.000 1.205 182 G CA -0.107 44.992 45.100 -0.002 0.000 0.891 182 G HN 0.139 nan 8.290 nan 0.000 0.515 183 L N 0.457 121.679 121.223 -0.002 0.000 2.095 183 L HA 0.312 4.652 4.340 0.000 0.000 0.204 183 L C 1.458 178.326 176.870 -0.002 0.000 1.080 183 L CA 1.798 56.637 54.840 -0.002 0.000 0.759 183 L CB -0.574 41.483 42.059 -0.002 0.000 0.914 183 L HN 0.667 nan 8.230 nan 0.000 0.439 184 Q N -0.069 119.730 119.800 -0.002 0.000 2.226 184 Q HA 0.266 4.606 4.340 0.000 0.000 0.256 184 Q C -0.988 175.010 176.000 -0.002 0.000 0.962 184 Q CA -0.930 54.871 55.803 -0.002 0.000 0.887 184 Q CB 1.003 29.740 28.738 -0.002 0.000 1.282 184 Q HN 0.162 nan 8.270 nan 0.000 0.449 185 D N 1.458 121.857 120.400 -0.002 0.000 2.361 185 D HA 0.124 4.764 4.640 0.000 0.000 0.239 185 D C -0.456 175.843 176.300 -0.002 0.000 1.200 185 D CA 0.368 54.367 54.000 -0.002 0.000 0.915 185 D CB 0.818 41.617 40.800 -0.001 0.000 1.170 185 D HN 0.477 nan 8.370 nan 0.000 0.444 186 E N -0.344 119.855 120.200 -0.002 0.000 2.340 186 E HA 0.530 4.880 4.350 0.000 0.000 0.273 186 E C -1.215 175.383 176.600 -0.003 0.000 0.891 186 E CA -0.880 55.518 56.400 -0.003 0.000 0.757 186 E CB 2.522 32.220 29.700 -0.004 0.000 1.231 186 E HN 0.072 nan 8.360 nan 0.000 0.439 187 L N 2.400 123.620 121.223 -0.004 0.000 2.439 187 L HA 0.503 4.843 4.340 0.000 0.000 0.270 187 L C -1.862 175.005 176.870 -0.005 0.000 0.972 187 L CA -0.159 54.679 54.840 -0.004 0.000 0.836 187 L CB 1.545 43.602 42.059 -0.004 0.000 1.255 187 L HN 0.421 nan 8.230 nan 0.000 0.404 188 D N 3.645 124.042 120.400 -0.006 0.000 2.857 188 D HA 0.484 5.124 4.640 0.000 0.000 0.227 188 D C -1.186 175.110 176.300 -0.007 0.000 1.192 188 D CA -0.189 53.807 54.000 -0.006 0.000 0.857 188 D CB 3.088 43.885 40.800 -0.007 0.000 1.645 188 D HN 0.255 nan 8.370 nan 0.000 0.482 189 V N 1.854 121.764 119.914 -0.006 0.000 2.370 189 V HA 0.433 4.553 4.120 0.000 0.000 0.279 189 V C 0.468 176.558 176.094 -0.007 0.000 1.029 189 V CA -0.639 61.657 62.300 -0.007 0.000 0.870 189 V CB 1.233 33.052 31.823 -0.006 0.000 0.984 189 V HN 0.413 nan 8.190 nan 0.000 0.451 190 V N 1.560 121.469 119.914 -0.007 0.000 3.046 190 V HA 0.679 4.799 4.120 0.000 0.000 0.316 190 V C -0.131 175.959 176.094 -0.006 0.000 1.104 190 V CA -1.069 61.226 62.300 -0.007 0.000 1.006 190 V CB 2.071 33.888 31.823 -0.010 0.000 1.058 190 V HN 0.691 nan 8.190 nan 0.000 0.440 191 E N 1.742 121.939 120.200 -0.005 0.000 2.406 191 E HA 0.508 4.858 4.350 0.000 0.000 0.258 191 E C 0.272 176.873 176.600 0.001 0.000 1.043 191 E CA 0.889 57.288 56.400 -0.002 0.000 0.929 191 E CB 0.660 30.359 29.700 -0.002 0.000 0.969 191 E HN 1.171 nan 8.360 nan 0.000 0.462 192 G N 1.572 110.375 108.800 0.006 0.000 2.600 192 G HA2 0.615 4.575 3.960 0.000 0.000 0.293 192 G HA3 0.615 4.575 3.960 0.000 0.000 0.293 192 G C -1.288 173.626 174.900 0.024 0.000 1.408 192 G CA -0.711 44.396 45.100 0.012 0.000 0.782 192 G HN 0.400 nan 8.290 nan 0.000 0.482 193 M N -0.068 119.553 119.600 0.036 0.000 2.490 193 M HA 0.559 5.039 4.480 0.000 0.000 0.286 193 M C -2.252 174.081 176.300 0.055 0.000 1.185 193 M CA -0.621 54.719 55.300 0.067 0.000 0.912 193 M CB 2.468 35.138 32.600 0.117 0.000 1.744 193 M HN 0.652 nan 8.290 nan 0.000 0.494 194 Q N 3.814 123.647 119.800 0.055 0.000 2.304 194 Q HA 0.649 4.989 4.340 0.000 0.000 0.270 194 Q C -2.136 173.903 176.000 0.065 0.000 1.035 194 Q CA -0.617 55.166 55.803 -0.033 0.000 0.781 194 Q CB 1.933 30.632 28.738 -0.065 0.000 1.261 194 Q HN 0.619 nan 8.270 nan 0.000 0.444 195 F N -0.173 119.770 119.950 -0.012 0.000 2.611 195 F HA 0.572 5.099 4.527 0.000 0.000 0.324 195 F C -0.646 175.148 175.800 -0.010 0.000 1.061 195 F CA -1.242 56.752 58.000 -0.009 0.000 0.954 195 F CB 1.059 40.056 39.000 -0.005 0.000 1.301 195 F HN 0.311 nan 8.300 nan 0.000 0.482 196 D N 1.802 122.336 120.400 0.223 0.000 2.741 196 D HA 0.286 4.926 4.640 0.000 0.000 0.233 196 D C -0.598 175.786 176.300 0.140 0.000 1.160 196 D CA 0.016 54.076 54.000 0.100 0.000 1.003 196 D CB -0.010 40.839 40.800 0.081 0.000 1.064 196 D HN 0.243 nan 8.370 nan 0.000 0.503 197 R N 0.564 121.134 120.500 0.118 0.000 2.564 197 R HA 0.654 4.994 4.340 0.000 0.000 0.284 197 R C 0.244 176.524 176.300 -0.034 0.000 1.031 197 R CA -0.781 55.388 56.100 0.114 0.000 0.904 197 R CB 2.001 32.486 30.300 0.309 0.000 1.199 197 R HN 0.282 nan 8.270 nan 0.000 0.443 198 G N 0.958 109.709 108.800 -0.082 0.000 2.753 198 G HA2 0.442 4.402 3.960 0.000 0.000 0.285 198 G HA3 0.442 4.402 3.960 0.000 0.000 0.285 198 G C -0.695 174.147 174.900 -0.097 0.000 1.344 198 G CA -0.585 44.383 45.100 -0.220 0.000 1.050 198 G HN 0.451 nan 8.290 nan 0.000 0.532 199 Y N -1.110 119.245 120.300 0.092 0.000 2.702 199 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 199 Y C 1.057 177.074 175.900 0.195 0.000 1.235 199 Y CA -0.922 57.292 58.100 0.190 0.000 1.492 199 Y CB 0.329 38.942 38.460 0.255 0.000 1.308 199 Y HN 0.165 nan 8.280 nan 0.000 0.589 200 L N 2.056 123.584 121.223 0.508 0.000 2.591 200 L HA 0.168 4.508 4.340 0.000 0.000 0.228 200 L C 0.579 177.606 176.870 0.262 0.000 1.133 200 L CA 0.546 55.594 54.840 0.348 0.000 0.880 200 L CB -0.087 42.154 42.059 0.303 0.000 1.033 200 L HN 0.768 nan 8.230 nan 0.000 0.450 201 S N -1.283 114.551 115.700 0.224 0.000 2.562 201 S HA 0.361 4.831 4.470 0.000 0.000 0.274 201 S C -2.345 172.020 174.600 -0.392 0.000 1.160 201 S CA -0.849 57.257 58.200 -0.158 0.000 0.933 201 S CB 1.640 64.537 63.200 -0.504 0.000 1.100 201 S HN -0.235 nan 8.310 nan 0.000 0.468 202 P HA 0.079 nan 4.420 nan 0.000 0.234 202 P C 0.225 177.073 177.300 -0.754 0.000 1.167 202 P CA 0.612 63.182 63.100 -0.884 0.000 0.763 202 P CB -0.162 31.151 31.700 -0.644 0.000 0.835 203 Y N -2.715 117.323 120.300 -0.437 0.000 2.546 203 Y HA 0.092 4.642 4.550 0.000 0.000 0.287 203 Y C 1.620 177.368 175.900 -0.254 0.000 1.158 203 Y CA 0.269 58.173 58.100 -0.327 0.000 1.307 203 Y CB -0.952 37.323 38.460 -0.308 0.000 1.036 203 Y HN -0.112 nan 8.280 nan 0.000 0.532 204 F N -0.032 119.877 119.950 -0.069 0.000 2.407 204 F HA 0.013 4.540 4.527 0.000 0.000 0.299 204 F C 1.033 176.789 175.800 -0.074 0.000 1.097 204 F CA -0.462 57.511 58.000 -0.045 0.000 1.422 204 F CB -0.802 38.188 39.000 -0.016 0.000 1.067 204 F HN -0.143 nan 8.300 nan 0.000 0.539 205 I N 2.527 123.086 120.570 -0.020 0.000 2.742 205 I HA -0.173 3.997 4.170 0.000 0.000 0.287 205 I C 0.858 176.987 176.117 0.020 0.000 1.186 205 I CA 0.390 61.668 61.300 -0.036 0.000 1.417 205 I CB 0.217 38.130 38.000 -0.146 0.000 1.377 205 I HN 0.177 nan 8.210 nan 0.000 0.556 206 N N 5.224 123.948 118.700 0.040 0.000 2.171 206 N HA 0.044 4.784 4.740 0.000 0.000 0.212 206 N C -0.042 175.485 175.510 0.028 0.000 1.184 206 N CA -0.081 52.992 53.050 0.038 0.000 0.888 206 N CB 0.506 39.021 38.487 0.047 0.000 1.038 206 N HN 0.358 nan 8.380 nan 0.000 0.517 207 K N 1.191 121.606 120.400 0.025 0.000 2.606 207 K HA 0.296 4.616 4.320 0.000 0.000 0.196 207 K C -2.124 174.484 176.600 0.013 0.000 1.048 207 K CA -1.595 54.704 56.287 0.021 0.000 1.017 207 K CB 2.166 34.682 32.500 0.026 0.000 1.413 207 K HN -0.048 nan 8.250 nan 0.000 0.568 208 P HA -0.200 nan 4.420 nan 0.000 0.218 208 P C 0.567 177.864 177.300 -0.005 0.000 1.148 208 P CA 1.330 64.427 63.100 -0.004 0.000 0.822 208 P CB 0.434 32.133 31.700 -0.002 0.000 0.784 209 E N -0.942 119.256 120.200 -0.003 0.000 2.077 209 E HA -0.121 4.229 4.350 0.000 0.000 0.193 209 E C 1.658 178.249 176.600 -0.016 0.000 0.989 209 E CA 1.694 58.087 56.400 -0.011 0.000 0.800 209 E CB -1.894 27.799 29.700 -0.011 0.000 0.746 209 E HN 0.234 nan 8.360 nan 0.000 0.452 210 T N -0.800 113.751 114.554 -0.005 0.000 3.067 210 T HA 0.222 4.572 4.350 0.000 0.000 0.257 210 T C 1.377 176.091 174.700 0.023 0.000 1.105 210 T CA 0.438 62.538 62.100 -0.000 0.000 1.104 210 T CB -0.050 68.828 68.868 0.017 0.000 0.925 210 T HN 0.434 nan 8.240 nan 0.000 0.498 211 G N 1.637 110.453 108.800 0.026 0.000 2.273 211 G HA2 0.023 3.983 3.960 0.000 0.000 0.280 211 G HA3 0.023 3.983 3.960 0.000 0.000 0.280 211 G C 0.037 175.007 174.900 0.117 0.000 1.047 211 G CA 0.021 45.150 45.100 0.048 0.000 0.869 211 G HN 0.962 nan 8.290 nan 0.000 0.502 212 A N -1.178 121.699 122.820 0.095 0.000 2.413 212 A HA 0.895 5.215 4.320 0.000 0.000 0.307 212 A C -0.016 177.632 177.584 0.108 0.000 1.087 212 A CA -0.297 51.823 52.037 0.139 0.000 0.750 212 A CB 2.015 21.073 19.000 0.097 0.000 1.296 212 A HN 1.207 nan 8.150 nan 0.000 0.423 213 V N 1.136 121.138 119.914 0.147 0.000 2.607 213 V HA 0.486 4.606 4.120 0.000 0.000 0.289 213 V C 0.240 176.372 176.094 0.063 0.000 1.053 213 V CA -0.151 62.212 62.300 0.105 0.000 0.996 213 V CB 1.204 33.107 31.823 0.133 0.000 0.995 213 V HN 0.914 nan 8.190 nan 0.000 0.476 214 E N 4.280 124.504 120.200 0.041 0.000 2.281 214 E HA 0.554 4.904 4.350 0.000 0.000 0.266 214 E C -1.870 174.739 176.600 0.014 0.000 0.893 214 E CA -0.559 55.855 56.400 0.023 0.000 0.798 214 E CB 1.476 31.189 29.700 0.022 0.000 1.245 214 E HN 0.645 nan 8.360 nan 0.000 0.410 215 L N 4.255 125.480 121.223 0.003 0.000 2.356 215 L HA 0.463 4.803 4.340 0.000 0.000 0.277 215 L C -0.274 176.589 176.870 -0.011 0.000 0.996 215 L CA -0.912 53.927 54.840 -0.002 0.000 0.822 215 L CB 1.808 43.863 42.059 -0.006 0.000 1.256 215 L HN 0.526 nan 8.230 nan 0.000 0.413 216 E N 1.019 121.212 120.200 -0.011 0.000 2.191 216 E HA 0.423 4.773 4.350 0.000 0.000 0.278 216 E C -0.197 176.380 176.600 -0.039 0.000 0.972 216 E CA -0.845 55.541 56.400 -0.023 0.000 0.804 216 E CB 1.571 31.261 29.700 -0.016 0.000 1.110 216 E HN 0.513 nan 8.360 nan 0.000 0.394 217 S N 1.654 117.315 115.700 -0.066 0.000 3.641 217 S HA -0.110 4.360 4.470 0.000 0.000 0.346 217 S C -2.096 172.405 174.600 -0.165 0.000 1.074 217 S CA 0.621 58.749 58.200 -0.119 0.000 1.026 217 S CB -1.440 61.696 63.200 -0.107 0.000 0.908 217 S HN 0.676 nan 8.310 nan 0.000 0.479 218 P HA 0.366 nan 4.420 nan 0.000 0.274 218 P C 0.115 177.323 177.300 -0.154 0.000 1.231 218 P CA -0.363 62.694 63.100 -0.072 0.000 0.790 218 P CB 0.398 32.085 31.700 -0.023 0.000 0.951 219 F N 1.298 121.245 119.950 -0.004 0.000 2.380 219 F HA 0.373 4.900 4.527 0.000 0.000 0.325 219 F C 1.017 176.816 175.800 -0.002 0.000 1.136 219 F CA 0.009 58.008 58.000 -0.002 0.000 1.171 219 F CB 0.548 39.546 39.000 -0.003 0.000 1.230 219 F HN 0.090 nan 8.300 nan 0.000 0.554 220 I N 3.360 124.055 120.570 0.208 0.000 2.447 220 I HA 0.253 4.423 4.170 0.000 0.000 0.287 220 I C -1.337 174.842 176.117 0.104 0.000 1.023 220 I CA -0.814 60.556 61.300 0.117 0.000 1.083 220 I CB 1.840 39.888 38.000 0.079 0.000 1.245 220 I HN 0.256 nan 8.210 nan 0.000 0.434 221 L N 7.982 129.249 121.223 0.073 0.000 2.264 221 L HA 0.494 4.834 4.340 0.000 0.000 0.289 221 L C -1.129 175.762 176.870 0.036 0.000 1.044 221 L CA -0.252 54.616 54.840 0.047 0.000 0.807 221 L CB 0.866 42.944 42.059 0.032 0.000 1.192 221 L HN 0.354 nan 8.230 nan 0.000 0.425 222 L N 6.280 127.518 121.223 0.026 0.000 2.301 222 L HA 0.652 4.992 4.340 0.000 0.000 0.278 222 L C -0.003 176.870 176.870 0.005 0.000 1.022 222 L CA -0.423 54.424 54.840 0.011 0.000 0.854 222 L CB 0.364 42.425 42.059 0.003 0.000 1.226 222 L HN 0.778 nan 8.230 nan 0.000 0.429 223 A N 1.927 124.750 122.820 0.005 0.000 2.318 223 A HA 0.504 4.824 4.320 0.000 0.000 0.317 223 A C 0.092 177.677 177.584 0.002 0.000 1.159 223 A CA -0.454 51.586 52.037 0.006 0.000 0.799 223 A CB 0.931 19.938 19.000 0.013 0.000 1.194 223 A HN 0.539 nan 8.150 nan 0.000 0.479 224 D N 1.708 122.108 120.400 0.000 0.000 3.060 224 D HA 0.257 4.897 4.640 0.000 0.000 0.245 224 D C 0.070 176.374 176.300 0.007 0.000 1.274 224 D CA 0.253 54.252 54.000 -0.001 0.000 0.864 224 D CB -0.425 40.371 40.800 -0.006 0.000 1.073 224 D HN 0.649 nan 8.370 nan 0.000 0.473 225 K N -1.814 118.594 120.400 0.013 0.000 2.578 225 K HA 0.431 4.752 4.320 0.000 0.000 0.287 225 K C -0.937 175.677 176.600 0.024 0.000 1.010 225 K CA -1.065 55.233 56.287 0.018 0.000 0.889 225 K CB 1.109 33.618 32.500 0.015 0.000 1.514 225 K HN -0.302 nan 8.250 nan 0.000 0.424 226 K N 1.694 122.110 120.400 0.027 0.000 2.250 226 K HA 0.299 4.619 4.320 0.000 0.000 0.285 226 K C -0.648 175.970 176.600 0.031 0.000 1.097 226 K CA -0.281 56.026 56.287 0.032 0.000 0.913 226 K CB 0.174 32.693 32.500 0.032 0.000 1.179 226 K HN 0.404 nan 8.250 nan 0.000 0.462 227 I N 2.618 123.209 120.570 0.036 0.000 2.406 227 I HA -0.054 4.116 4.170 0.000 0.000 0.293 227 I C 0.846 176.987 176.117 0.039 0.000 1.101 227 I CA 0.304 61.624 61.300 0.035 0.000 1.334 227 I CB 0.871 38.893 38.000 0.037 0.000 1.421 227 I HN 0.624 nan 8.210 nan 0.000 0.513 228 S N 3.922 119.641 115.700 0.032 0.000 2.539 228 S HA 0.190 4.660 4.470 0.000 0.000 0.226 228 S C 0.602 175.219 174.600 0.028 0.000 1.054 228 S CA -0.086 58.133 58.200 0.032 0.000 0.910 228 S CB 0.238 63.454 63.200 0.027 0.000 0.818 228 S HN 0.612 nan 8.310 nan 0.000 0.490 229 N N 0.904 119.618 118.700 0.024 0.000 2.361 229 N HA 0.359 5.099 4.740 0.000 0.000 0.302 229 N C -0.019 175.504 175.510 0.020 0.000 1.074 229 N CA -0.287 52.775 53.050 0.020 0.000 0.850 229 N CB 2.026 40.522 38.487 0.015 0.000 1.228 229 N HN -0.017 nan 8.380 nan 0.000 0.491 230 I N 2.786 123.367 120.570 0.020 0.000 2.830 230 I HA -0.130 4.040 4.170 0.000 0.000 0.263 230 I C 2.451 178.576 176.117 0.013 0.000 1.230 230 I CA 0.964 62.276 61.300 0.019 0.000 1.480 230 I CB -0.118 37.894 38.000 0.020 0.000 1.095 230 I HN 0.531 nan 8.210 nan 0.000 0.455 231 R N 0.136 120.642 120.500 0.010 0.000 2.148 231 R HA -0.131 4.209 4.340 0.000 0.000 0.227 231 R C 1.675 177.978 176.300 0.004 0.000 1.103 231 R CA 1.537 57.640 56.100 0.005 0.000 0.983 231 R CB -0.855 29.448 30.300 0.004 0.000 0.874 231 R HN 0.392 nan 8.270 nan 0.000 0.451 232 E N 0.631 120.835 120.200 0.006 0.000 2.110 232 E HA -0.110 4.240 4.350 0.000 0.000 0.193 232 E C 1.972 178.572 176.600 0.001 0.000 0.988 232 E CA 1.213 57.615 56.400 0.004 0.000 0.804 232 E CB -0.041 29.663 29.700 0.007 0.000 0.745 232 E HN 0.340 nan 8.360 nan 0.000 0.458 233 M N 0.419 120.021 119.600 0.004 0.000 2.349 233 M HA -0.027 4.453 4.480 0.000 0.000 0.266 233 M C 2.239 178.536 176.300 -0.006 0.000 1.076 233 M CA 0.898 56.199 55.300 0.002 0.000 1.126 233 M CB -0.575 32.032 32.600 0.011 0.000 1.392 233 M HN 0.158 nan 8.290 nan 0.000 0.440 234 L N 0.112 121.332 121.223 -0.004 0.000 2.013 234 L HA -0.205 4.135 4.340 0.000 0.000 0.212 234 L C -0.312 176.548 176.870 -0.017 0.000 1.073 234 L CA 1.591 56.426 54.840 -0.008 0.000 0.753 234 L CB -2.562 39.494 42.059 -0.005 0.000 0.890 234 L HN 0.189 nan 8.230 nan 0.000 0.432 235 P HA -0.112 nan 4.420 nan 0.000 0.218 235 P C 1.935 179.211 177.300 -0.041 0.000 1.149 235 P CA 1.016 64.100 63.100 -0.027 0.000 0.817 235 P CB 0.099 31.785 31.700 -0.023 0.000 0.785 236 V N -0.574 119.315 119.914 -0.041 0.000 2.302 236 V HA -0.175 3.945 4.120 0.000 0.000 0.243 236 V C 2.450 178.504 176.094 -0.066 0.000 1.036 236 V CA 1.441 63.705 62.300 -0.061 0.000 1.020 236 V CB -1.223 30.571 31.823 -0.048 0.000 0.657 236 V HN 0.026 nan 8.190 nan 0.000 0.453 237 L N -0.062 121.137 121.223 -0.039 0.000 2.079 237 L HA -0.197 4.143 4.340 0.000 0.000 0.210 237 L C 2.737 179.586 176.870 -0.034 0.000 1.081 237 L CA 1.592 56.414 54.840 -0.029 0.000 0.752 237 L CB -0.538 41.516 42.059 -0.009 0.000 0.896 237 L HN 0.394 nan 8.230 nan 0.000 0.433 238 E N 0.362 120.541 120.200 -0.035 0.000 2.072 238 E HA -0.205 4.145 4.350 0.000 0.000 0.191 238 E C 2.177 178.747 176.600 -0.051 0.000 0.985 238 E CA 1.404 57.784 56.400 -0.033 0.000 0.801 238 E CB 0.090 29.774 29.700 -0.027 0.000 0.750 238 E HN 0.448 nan 8.360 nan 0.000 0.452 239 A N 0.503 123.277 122.820 -0.077 0.000 1.930 239 A HA -0.099 4.221 4.320 0.000 0.000 0.217 239 A C 2.487 179.975 177.584 -0.160 0.000 1.175 239 A CA 1.348 53.317 52.037 -0.114 0.000 0.627 239 A CB -0.470 18.447 19.000 -0.138 0.000 0.815 239 A HN 0.176 nan 8.150 nan 0.000 0.443 240 V N -0.231 119.584 119.914 -0.166 0.000 2.427 240 V HA -0.187 3.933 4.120 0.000 0.000 0.248 240 V C 2.936 179.005 176.094 -0.040 0.000 1.051 240 V CA 1.734 63.940 62.300 -0.158 0.000 1.048 240 V CB -1.238 30.528 31.823 -0.095 0.000 0.666 240 V HN 0.574 nan 8.190 nan 0.000 0.456 241 A N 0.141 122.944 122.820 -0.029 0.000 1.929 241 A HA -0.181 4.139 4.320 0.000 0.000 0.216 241 A C 2.236 179.820 177.584 -0.000 0.000 1.176 241 A CA 1.934 53.969 52.037 -0.002 0.000 0.628 241 A CB -0.393 18.605 19.000 -0.004 0.000 0.816 241 A HN 0.450 nan 8.150 nan 0.000 0.444 242 K N 0.227 120.616 120.400 -0.018 0.000 2.097 242 K HA 0.068 4.388 4.320 0.000 0.000 0.205 242 K C 1.895 178.498 176.600 0.004 0.000 1.050 242 K CA 1.504 57.784 56.287 -0.012 0.000 0.938 242 K CB -0.434 32.050 32.500 -0.027 0.000 0.718 242 K HN 0.314 nan 8.250 nan 0.000 0.442 243 A N -0.801 122.021 122.820 0.003 0.000 2.016 243 A HA 0.198 4.518 4.320 0.000 0.000 0.217 243 A C 1.669 179.314 177.584 0.102 0.000 1.162 243 A CA 1.249 53.324 52.037 0.063 0.000 0.662 243 A CB -0.607 18.443 19.000 0.084 0.000 0.812 243 A HN 0.542 nan 8.150 nan 0.000 0.450 244 G N -1.425 107.425 108.800 0.083 0.000 2.176 244 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 244 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 244 G C 0.197 175.156 174.900 0.100 0.000 0.979 244 G CA 0.471 45.616 45.100 0.076 0.000 0.641 244 G HN 0.491 nan 8.290 nan 0.000 0.530 245 K N 0.630 121.134 120.400 0.174 0.000 2.095 245 K HA 0.524 4.844 4.320 0.000 0.000 0.252 245 K C -2.323 174.378 176.600 0.169 0.000 0.977 245 K CA -1.829 54.564 56.287 0.177 0.000 0.900 245 K CB 1.264 33.912 32.500 0.246 0.000 1.060 245 K HN 0.034 nan 8.250 nan 0.000 0.449 246 P HA 0.140 nan 4.420 nan 0.000 0.274 246 P C -0.909 176.464 177.300 0.122 0.000 1.260 246 P CA -0.500 62.648 63.100 0.081 0.000 0.793 246 P CB 0.397 32.118 31.700 0.036 0.000 1.048 247 L N 0.666 121.929 121.223 0.067 0.000 2.476 247 L HA 0.521 4.861 4.340 0.000 0.000 0.269 247 L C -1.729 175.143 176.870 0.003 0.000 0.965 247 L CA -0.800 54.083 54.840 0.072 0.000 0.845 247 L CB 1.469 43.562 42.059 0.056 0.000 1.259 247 L HN 0.092 nan 8.230 nan 0.000 0.403 248 L N 6.183 127.419 121.223 0.021 0.000 2.282 248 L HA 0.625 4.965 4.340 0.000 0.000 0.288 248 L C -0.953 175.924 176.870 0.012 0.000 1.033 248 L CA 0.089 54.923 54.840 -0.011 0.000 0.807 248 L CB 1.021 43.087 42.059 0.011 0.000 1.209 248 L HN 0.593 nan 8.230 nan 0.000 0.423 249 I N 6.711 127.273 120.570 -0.014 0.000 2.312 249 I HA 0.350 4.520 4.170 0.000 0.000 0.290 249 I C -0.538 175.604 176.117 0.042 0.000 1.008 249 I CA -0.218 61.091 61.300 0.014 0.000 1.226 249 I CB 0.998 39.002 38.000 0.005 0.000 1.371 249 I HN 0.512 nan 8.210 nan 0.000 0.468 250 I N 6.552 127.153 120.570 0.053 0.000 2.382 250 I HA 0.742 4.912 4.170 0.000 0.000 0.286 250 I C 0.061 176.196 176.117 0.029 0.000 1.002 250 I CA -0.150 61.186 61.300 0.060 0.000 1.135 250 I CB 1.493 39.531 38.000 0.063 0.000 1.288 250 I HN 0.645 nan 8.210 nan 0.000 0.448 251 A N 4.608 127.449 122.820 0.035 0.000 2.568 251 A HA 0.474 4.794 4.320 0.000 0.000 0.291 251 A C 0.539 178.141 177.584 0.032 0.000 1.159 251 A CA -0.540 51.513 52.037 0.026 0.000 0.679 251 A CB 1.211 20.231 19.000 0.034 0.000 1.285 251 A HN 0.676 nan 8.150 nan 0.000 0.428 252 E N -0.376 119.841 120.200 0.029 0.000 2.070 252 E HA -0.159 4.191 4.350 0.000 0.000 0.197 252 E C -0.419 176.212 176.600 0.051 0.000 1.004 252 E CA 1.839 58.262 56.400 0.038 0.000 0.805 252 E CB 0.136 29.857 29.700 0.036 0.000 0.744 252 E HN 0.530 nan 8.360 nan 0.000 0.451 253 D N -2.118 118.314 120.400 0.054 0.000 2.683 253 D HA 0.176 4.816 4.640 0.000 0.000 0.246 253 D C -1.804 174.538 176.300 0.069 0.000 1.238 253 D CA -0.409 53.630 54.000 0.066 0.000 0.759 253 D CB 2.036 42.872 40.800 0.059 0.000 1.349 253 D HN -0.235 nan 8.370 nan 0.000 0.426 254 V N 2.407 122.373 119.914 0.088 0.000 2.443 254 V HA 0.535 4.655 4.120 0.000 0.000 0.293 254 V C -0.147 176.004 176.094 0.095 0.000 1.021 254 V CA -0.510 61.847 62.300 0.094 0.000 0.848 254 V CB 1.659 33.555 31.823 0.121 0.000 0.998 254 V HN 0.428 nan 8.190 nan 0.000 0.424 255 E N 2.123 122.366 120.200 0.073 0.000 2.410 255 E HA 0.683 5.033 4.350 0.000 0.000 0.269 255 E C 0.898 177.528 176.600 0.050 0.000 0.937 255 E CA -0.260 56.176 56.400 0.060 0.000 0.793 255 E CB 2.169 31.898 29.700 0.047 0.000 1.314 255 E HN 0.774 nan 8.360 nan 0.000 0.447 256 G N 1.466 110.289 108.800 0.039 0.000 2.693 256 G HA2 -0.470 3.490 3.960 0.000 0.000 0.354 256 G HA3 -0.470 3.490 3.960 0.000 0.000 0.354 256 G C 1.125 176.041 174.900 0.026 0.000 1.207 256 G CA 1.109 46.225 45.100 0.028 0.000 0.958 256 G HN 0.671 nan 8.290 nan 0.000 0.560 257 E N 1.164 121.377 120.200 0.023 0.000 2.085 257 E HA -0.115 4.235 4.350 0.000 0.000 0.194 257 E C 3.017 179.634 176.600 0.029 0.000 0.994 257 E CA 2.025 58.437 56.400 0.020 0.000 0.801 257 E CB -0.521 29.188 29.700 0.016 0.000 0.743 257 E HN 0.652 nan 8.360 nan 0.000 0.453 258 A N 1.057 123.901 122.820 0.039 0.000 1.855 258 A HA -0.160 4.160 4.320 0.000 0.000 0.215 258 A C 2.215 179.845 177.584 0.076 0.000 1.191 258 A CA 1.279 53.348 52.037 0.053 0.000 0.613 258 A CB -0.717 18.315 19.000 0.054 0.000 0.829 258 A HN 0.315 nan 8.150 nan 0.000 0.442 259 L N -0.199 121.076 121.223 0.086 0.000 2.046 259 L HA -0.066 4.274 4.340 0.000 0.000 0.208 259 L C 2.726 179.639 176.870 0.072 0.000 1.077 259 L CA 2.160 57.069 54.840 0.116 0.000 0.747 259 L CB -0.741 41.382 42.059 0.106 0.000 0.896 259 L HN 0.360 nan 8.230 nan 0.000 0.432 260 A N -1.561 121.279 122.820 0.033 0.000 1.883 260 A HA -0.231 4.089 4.320 0.000 0.000 0.217 260 A C 2.261 179.847 177.584 0.002 0.000 1.186 260 A CA 2.448 54.484 52.037 -0.003 0.000 0.624 260 A CB -1.264 17.730 19.000 -0.010 0.000 0.822 260 A HN 0.520 nan 8.150 nan 0.000 0.444 261 T N 0.454 115.022 114.554 0.024 0.000 2.788 261 T HA -0.066 4.284 4.350 0.000 0.000 0.268 261 T C 1.804 176.535 174.700 0.052 0.000 1.044 261 T CA 1.429 63.544 62.100 0.026 0.000 1.139 261 T CB -0.363 68.522 68.868 0.027 0.000 0.867 261 T HN 0.361 nan 8.240 nan 0.000 0.454 262 L N 0.551 121.832 121.223 0.097 0.000 2.056 262 L HA -0.067 4.273 4.340 0.000 0.000 0.207 262 L C 2.682 179.679 176.870 0.211 0.000 1.078 262 L CA 0.796 55.739 54.840 0.172 0.000 0.749 262 L CB -0.694 41.520 42.059 0.257 0.000 0.901 262 L HN 0.136 nan 8.230 nan 0.000 0.433 263 V N 0.029 120.010 119.914 0.112 0.000 2.237 263 V HA -0.261 3.859 4.120 0.000 0.000 0.245 263 V C 2.539 178.613 176.094 -0.034 0.000 1.046 263 V CA 1.991 64.270 62.300 -0.036 0.000 1.007 263 V CB -0.471 31.240 31.823 -0.187 0.000 0.638 263 V HN 0.435 nan 8.190 nan 0.000 0.445 264 V N -1.218 118.664 119.914 -0.053 0.000 2.407 264 V HA -0.266 3.854 4.120 0.000 0.000 0.248 264 V C 1.876 177.960 176.094 -0.016 0.000 1.055 264 V CA 2.540 64.802 62.300 -0.063 0.000 1.049 264 V CB -1.249 30.534 31.823 -0.067 0.000 0.662 264 V HN 0.603 nan 8.190 nan 0.000 0.455 265 N N 0.200 118.912 118.700 0.020 0.000 2.135 265 N HA -0.160 4.580 4.740 0.000 0.000 0.186 265 N C 1.995 177.535 175.510 0.050 0.000 1.027 265 N CA 1.739 54.808 53.050 0.032 0.000 0.849 265 N CB -0.225 38.286 38.487 0.040 0.000 1.002 265 N HN 0.562 nan 8.380 nan 0.000 0.425 266 T N 0.723 115.332 114.554 0.092 0.000 2.867 266 T HA -0.008 4.342 4.350 0.000 0.000 0.268 266 T C 1.827 176.576 174.700 0.082 0.000 1.057 266 T CA 0.768 62.936 62.100 0.112 0.000 1.136 266 T CB -0.015 68.978 68.868 0.210 0.000 0.874 266 T HN 0.113 nan 8.240 nan 0.000 0.466 267 M N -0.179 119.454 119.600 0.054 0.000 2.374 267 M HA 0.102 4.582 4.480 0.000 0.000 0.264 267 M C 2.110 178.410 176.300 0.001 0.000 1.067 267 M CA 1.299 56.608 55.300 0.015 0.000 1.103 267 M CB 0.097 32.670 32.600 -0.045 0.000 1.402 267 M HN 0.050 nan 8.290 nan 0.000 0.444 268 R N -1.260 119.241 120.500 0.002 0.000 2.334 268 R HA 0.157 4.497 4.340 0.000 0.000 0.216 268 R C 1.059 177.362 176.300 0.004 0.000 0.905 268 R CA 0.641 56.738 56.100 -0.006 0.000 1.064 268 R CB 0.499 30.792 30.300 -0.012 0.000 1.046 268 R HN 0.560 nan 8.270 nan 0.000 0.508 269 G N 0.155 108.966 108.800 0.017 0.000 2.253 269 G HA2 -0.242 3.718 3.960 0.000 0.000 0.209 269 G HA3 -0.242 3.718 3.960 0.000 0.000 0.209 269 G C 0.688 175.602 174.900 0.023 0.000 0.997 269 G CA -0.117 44.994 45.100 0.020 0.000 0.640 269 G HN 0.141 nan 8.290 nan 0.000 0.496 270 I N 0.772 121.355 120.570 0.023 0.000 2.162 270 I HA 0.186 4.356 4.170 0.000 0.000 0.238 270 I C 1.110 177.241 176.117 0.024 0.000 1.076 270 I CA 1.511 62.822 61.300 0.019 0.000 1.353 270 I CB -0.021 37.988 38.000 0.015 0.000 1.063 270 I HN 0.097 nan 8.210 nan 0.000 0.408 271 V N 0.430 120.363 119.914 0.031 0.000 2.656 271 V HA 0.323 4.443 4.120 0.000 0.000 0.307 271 V C -0.548 175.572 176.094 0.044 0.000 1.051 271 V CA -1.158 61.162 62.300 0.034 0.000 0.893 271 V CB 1.679 33.519 31.823 0.029 0.000 0.999 271 V HN 0.025 nan 8.190 nan 0.000 0.426 272 K N 3.015 123.440 120.400 0.042 0.000 2.310 272 K HA 0.580 4.900 4.320 0.000 0.000 0.290 272 K C -0.820 175.790 176.600 0.017 0.000 1.077 272 K CA 0.109 56.420 56.287 0.040 0.000 0.922 272 K CB 0.910 33.432 32.500 0.037 0.000 1.057 272 K HN 0.500 nan 8.250 nan 0.000 0.479 273 V N 1.838 121.750 119.914 -0.002 0.000 2.686 273 V HA 0.764 4.884 4.120 0.000 0.000 0.306 273 V C -0.687 175.189 176.094 -0.363 0.000 1.065 273 V CA -1.116 61.126 62.300 -0.096 0.000 0.894 273 V CB 1.905 33.704 31.823 -0.039 0.000 1.004 273 V HN 0.767 nan 8.190 nan 0.000 0.424 274 A N 3.143 125.668 122.820 -0.492 0.000 2.380 274 A HA 1.042 5.362 4.320 0.000 0.000 0.315 274 A C -0.403 176.803 177.584 -0.629 0.000 1.101 274 A CA -0.330 51.103 52.037 -1.007 0.000 0.771 274 A CB 1.948 20.627 19.000 -0.535 0.000 1.287 274 A HN 1.635 nan 8.150 nan 0.000 0.436 275 A N 0.590 123.029 122.820 -0.635 0.000 2.374 275 A HA 0.754 5.074 4.320 0.000 0.000 0.305 275 A C -0.471 177.157 177.584 0.072 0.000 1.053 275 A CA -0.090 51.877 52.037 -0.118 0.000 0.726 275 A CB 1.158 20.175 19.000 0.029 0.000 1.229 275 A HN 2.259 nan 8.150 nan 0.000 0.431 276 V N -0.477 119.496 119.914 0.098 0.000 3.040 276 V HA 0.652 4.772 4.120 0.000 0.000 0.312 276 V C -0.396 175.788 176.094 0.150 0.000 1.115 276 V CA -1.263 61.129 62.300 0.153 0.000 0.998 276 V CB 1.577 33.507 31.823 0.177 0.000 1.042 276 V HN 0.846 nan 8.190 nan 0.000 0.433 277 K N 1.815 122.306 120.400 0.150 0.000 2.258 277 K HA 0.638 4.958 4.320 0.000 0.000 0.264 277 K C 0.413 177.077 176.600 0.106 0.000 1.007 277 K CA 0.260 56.616 56.287 0.115 0.000 0.941 277 K CB 1.179 33.742 32.500 0.105 0.000 0.966 277 K HN 1.105 nan 8.250 nan 0.000 0.480 278 A N 3.771 126.604 122.820 0.021 0.000 2.445 278 A HA 0.211 4.531 4.320 0.000 0.000 0.242 278 A C -2.092 175.431 177.584 -0.102 0.000 1.075 278 A CA -1.098 50.876 52.037 -0.106 0.000 0.777 278 A CB -0.377 18.564 19.000 -0.099 0.000 1.013 278 A HN 0.433 nan 8.150 nan 0.000 0.493 279 P HA 0.419 nan 4.420 nan 0.000 0.275 279 P C 0.628 177.904 177.300 -0.041 0.000 1.227 279 P CA 1.448 64.484 63.100 -0.107 0.000 0.781 279 P CB 0.712 32.273 31.700 -0.230 0.000 0.906 280 G N 2.118 110.957 108.800 0.064 0.000 2.741 280 G HA2 -0.043 3.917 3.960 0.000 0.000 0.222 280 G HA3 -0.043 3.917 3.960 0.000 0.000 0.222 280 G C -0.802 174.208 174.900 0.184 0.000 1.364 280 G CA -0.096 45.070 45.100 0.111 0.000 0.866 280 G HN 0.686 nan 8.290 nan 0.000 0.555 281 F N -2.210 117.746 119.950 0.009 0.000 2.706 281 F HA 0.858 5.385 4.527 0.000 0.000 0.328 281 F C 1.222 177.029 175.800 0.011 0.000 1.123 281 F CA 0.114 58.120 58.000 0.010 0.000 0.978 281 F CB 0.763 39.775 39.000 0.019 0.000 1.404 281 F HN 2.403 nan 8.300 nan 0.000 0.497 282 G N 1.147 110.006 108.800 0.099 0.000 2.634 282 G HA2 -0.339 3.621 3.960 0.000 0.000 0.309 282 G HA3 -0.339 3.621 3.960 0.000 0.000 0.309 282 G C 0.381 175.223 174.900 -0.095 0.000 1.265 282 G CA 0.900 45.989 45.100 -0.018 0.000 0.998 282 G HN 0.852 nan 8.290 nan 0.000 0.551 283 D N 1.051 121.375 120.400 -0.128 0.000 2.149 283 D HA -0.052 4.588 4.640 0.000 0.000 0.201 283 D C 2.568 178.797 176.300 -0.118 0.000 0.972 283 D CA 1.461 55.405 54.000 -0.095 0.000 0.835 283 D CB -0.338 40.420 40.800 -0.071 0.000 0.966 283 D HN 0.723 nan 8.370 nan 0.000 0.476 284 R N 1.007 121.398 120.500 -0.181 0.000 2.200 284 R HA -0.027 4.313 4.340 0.000 0.000 0.234 284 R C 2.152 178.366 176.300 -0.143 0.000 1.127 284 R CA 0.772 56.772 56.100 -0.167 0.000 0.989 284 R CB -0.327 29.847 30.300 -0.210 0.000 0.869 284 R HN 0.073 nan 8.270 nan 0.000 0.459 285 R N 1.711 122.129 120.500 -0.137 0.000 2.073 285 R HA -0.038 4.303 4.340 0.000 0.000 0.229 285 R C 1.646 177.896 176.300 -0.084 0.000 1.120 285 R CA 1.390 57.432 56.100 -0.096 0.000 0.967 285 R CB 0.035 30.307 30.300 -0.047 0.000 0.862 285 R HN 0.260 nan 8.270 nan 0.000 0.436 286 K N 0.035 120.394 120.400 -0.069 0.000 2.057 286 K HA -0.091 4.229 4.320 0.000 0.000 0.207 286 K C 2.123 178.686 176.600 -0.062 0.000 1.049 286 K CA 1.423 57.677 56.287 -0.055 0.000 0.931 286 K CB -0.152 32.323 32.500 -0.041 0.000 0.714 286 K HN 0.159 nan 8.250 nan 0.000 0.440 287 A N 1.671 124.449 122.820 -0.070 0.000 1.858 287 A HA -0.181 4.139 4.320 0.000 0.000 0.216 287 A C 2.188 179.725 177.584 -0.078 0.000 1.190 287 A CA 1.659 53.655 52.037 -0.068 0.000 0.617 287 A CB -0.544 18.413 19.000 -0.071 0.000 0.827 287 A HN 0.178 nan 8.150 nan 0.000 0.443 288 M N -0.841 118.699 119.600 -0.101 0.000 2.202 288 M HA -0.117 4.363 4.480 0.000 0.000 0.262 288 M C 2.159 178.371 176.300 -0.147 0.000 1.063 288 M CA 1.177 56.400 55.300 -0.128 0.000 1.097 288 M CB -0.545 31.956 32.600 -0.165 0.000 1.382 288 M HN 0.399 nan 8.290 nan 0.000 0.413 289 L N -0.161 120.984 121.223 -0.130 0.000 2.046 289 L HA -0.239 4.101 4.340 0.000 0.000 0.208 289 L C 2.673 179.499 176.870 -0.073 0.000 1.077 289 L CA 1.269 56.041 54.840 -0.113 0.000 0.747 289 L CB -0.397 41.612 42.059 -0.083 0.000 0.896 289 L HN 0.283 nan 8.230 nan 0.000 0.432 290 Q N 0.043 119.808 119.800 -0.059 0.000 2.172 290 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 290 Q C 1.591 177.569 176.000 -0.036 0.000 0.964 290 Q CA 1.590 57.369 55.803 -0.040 0.000 0.855 290 Q CB -0.107 28.610 28.738 -0.035 0.000 0.918 290 Q HN 0.405 nan 8.270 nan 0.000 0.444 291 D N -0.227 120.145 120.400 -0.047 0.000 2.104 291 D HA -0.155 4.485 4.640 0.000 0.000 0.194 291 D C 1.774 178.058 176.300 -0.025 0.000 0.994 291 D CA 1.478 55.456 54.000 -0.037 0.000 0.830 291 D CB -0.211 40.561 40.800 -0.046 0.000 0.959 291 D HN 0.370 nan 8.370 nan 0.000 0.452 292 I N 0.930 121.476 120.570 -0.039 0.000 2.315 292 I HA -0.205 3.965 4.170 0.000 0.000 0.248 292 I C 2.451 178.568 176.117 0.000 0.000 1.117 292 I CA 0.862 62.155 61.300 -0.012 0.000 1.404 292 I CB -0.270 37.707 38.000 -0.037 0.000 1.071 292 I HN -0.076 nan 8.210 nan 0.000 0.419 293 A N 1.311 124.124 122.820 -0.011 0.000 1.865 293 A HA -0.259 4.061 4.320 0.000 0.000 0.217 293 A C 2.474 180.060 177.584 0.003 0.000 1.191 293 A CA 2.821 54.858 52.037 -0.000 0.000 0.623 293 A CB -1.392 17.603 19.000 -0.007 0.000 0.826 293 A HN 0.513 nan 8.150 nan 0.000 0.444 294 T N -1.415 113.137 114.554 -0.003 0.000 2.867 294 T HA -0.065 4.285 4.350 0.000 0.000 0.268 294 T C 1.772 176.474 174.700 0.002 0.000 1.057 294 T CA 1.169 63.268 62.100 -0.001 0.000 1.136 294 T CB -0.335 68.530 68.868 -0.006 0.000 0.874 294 T HN 0.227 nan 8.240 nan 0.000 0.466 295 L N 2.442 123.668 121.223 0.005 0.000 2.141 295 L HA 0.003 4.343 4.340 0.000 0.000 0.209 295 L C 2.179 179.056 176.870 0.011 0.000 1.094 295 L CA 2.280 57.126 54.840 0.010 0.000 0.763 295 L CB -1.115 40.956 42.059 0.019 0.000 0.908 295 L HN 0.601 nan 8.230 nan 0.000 0.437 296 T N -4.919 109.644 114.554 0.014 0.000 3.044 296 T HA 0.279 4.629 4.350 0.000 0.000 0.260 296 T C 1.216 175.924 174.700 0.014 0.000 1.019 296 T CA 0.396 62.505 62.100 0.014 0.000 0.921 296 T CB 0.321 69.204 68.868 0.025 0.000 1.053 296 T HN 0.446 nan 8.240 nan 0.000 0.533 297 G N 0.660 109.469 108.800 0.015 0.000 2.198 297 G HA2 0.023 3.983 3.960 0.000 0.000 0.257 297 G HA3 0.023 3.983 3.960 0.000 0.000 0.257 297 G C 0.322 175.241 174.900 0.032 0.000 1.042 297 G CA -0.212 44.899 45.100 0.019 0.000 0.791 297 G HN 1.039 nan 8.290 nan 0.000 0.502 298 G N -1.391 107.428 108.800 0.031 0.000 2.491 298 G HA2 0.742 4.702 3.960 0.000 0.000 0.327 298 G HA3 0.742 4.702 3.960 0.000 0.000 0.327 298 G C -0.264 174.650 174.900 0.023 0.000 1.189 298 G CA 0.183 45.306 45.100 0.038 0.000 0.956 298 G HN 0.614 nan 8.290 nan 0.000 0.491 299 T N 0.333 114.900 114.554 0.022 0.000 2.797 299 T HA 0.377 4.727 4.350 0.000 0.000 0.279 299 T C 0.086 174.791 174.700 0.008 0.000 0.991 299 T CA -0.340 61.767 62.100 0.011 0.000 0.979 299 T CB 1.747 70.621 68.868 0.010 0.000 0.943 299 T HN 0.302 nan 8.240 nan 0.000 0.444 300 V N 4.602 124.516 119.914 0.001 0.000 2.446 300 V HA 0.118 4.238 4.120 0.000 0.000 0.276 300 V C 0.354 176.447 176.094 -0.002 0.000 1.030 300 V CA -0.306 61.992 62.300 -0.004 0.000 1.033 300 V CB -0.342 31.474 31.823 -0.012 0.000 0.993 300 V HN 0.729 nan 8.190 nan 0.000 0.477 301 I N 5.868 126.438 120.570 0.000 0.000 2.329 301 I HA 0.132 4.302 4.170 0.000 0.000 0.295 301 I C 0.706 176.822 176.117 -0.001 0.000 1.109 301 I CA 0.862 62.162 61.300 -0.000 0.000 1.297 301 I CB 0.591 38.592 38.000 0.001 0.000 1.433 301 I HN 0.709 nan 8.210 nan 0.000 0.509 302 S N 3.807 119.506 115.700 -0.002 0.000 2.456 302 S HA 0.329 4.799 4.470 0.000 0.000 0.316 302 S C 0.711 175.311 174.600 -0.000 0.000 1.089 302 S CA -0.831 57.367 58.200 -0.002 0.000 1.101 302 S CB 1.084 64.281 63.200 -0.005 0.000 0.995 302 S HN 0.706 nan 8.310 nan 0.000 0.468 303 E N 1.761 121.962 120.200 0.002 0.000 2.472 303 E HA -0.133 4.217 4.350 0.000 0.000 0.200 303 E C 1.273 177.875 176.600 0.002 0.000 1.046 303 E CA 0.664 57.065 56.400 0.003 0.000 0.871 303 E CB -0.029 29.674 29.700 0.005 0.000 0.806 303 E HN 0.849 nan 8.360 nan 0.000 0.533 304 E N 1.139 121.340 120.200 0.001 0.000 2.112 304 E HA -0.104 4.246 4.350 0.000 0.000 0.190 304 E C 1.919 178.518 176.600 -0.000 0.000 0.979 304 E CA 0.730 57.130 56.400 0.001 0.000 0.814 304 E CB 0.047 29.747 29.700 0.000 0.000 0.762 304 E HN 0.395 nan 8.360 nan 0.000 0.460 305 I N -0.670 119.899 120.570 -0.001 0.000 2.676 305 I HA -0.037 4.133 4.170 0.000 0.000 0.259 305 I C 1.666 177.782 176.117 -0.001 0.000 1.194 305 I CA 0.999 62.298 61.300 -0.002 0.000 1.473 305 I CB 0.210 38.209 38.000 -0.003 0.000 1.096 305 I HN 0.377 nan 8.210 nan 0.000 0.443 306 G N 0.159 108.959 108.800 -0.000 0.000 2.260 306 G HA2 -0.180 3.780 3.960 0.000 0.000 0.179 306 G HA3 -0.180 3.780 3.960 0.000 0.000 0.179 306 G C 0.378 175.278 174.900 -0.000 0.000 1.002 306 G CA -0.579 44.521 45.100 0.000 0.000 0.677 306 G HN 0.121 nan 8.290 nan 0.000 0.486 307 M N 1.488 121.088 119.600 -0.001 0.000 2.260 307 M HA 0.271 4.751 4.480 0.000 0.000 0.348 307 M C 0.337 176.637 176.300 -0.000 0.000 1.342 307 M CA 1.015 56.314 55.300 -0.001 0.000 1.040 307 M CB 0.310 32.909 32.600 -0.001 0.000 1.810 307 M HN 0.226 nan 8.290 nan 0.000 0.453 308 E N 2.344 122.544 120.200 -0.001 0.000 2.179 308 E HA 0.192 4.542 4.350 0.000 0.000 0.275 308 E C 0.297 176.896 176.600 -0.002 0.000 0.945 308 E CA -0.425 55.975 56.400 -0.001 0.000 0.792 308 E CB 1.968 31.668 29.700 -0.001 0.000 1.125 308 E HN 0.659 nan 8.360 nan 0.000 0.397 309 L N 2.606 123.828 121.223 -0.001 0.000 2.201 309 L HA -0.163 4.177 4.340 0.000 0.000 0.212 309 L C 1.439 178.306 176.870 -0.006 0.000 1.105 309 L CA 1.370 56.209 54.840 -0.002 0.000 0.775 309 L CB 0.141 42.202 42.059 0.002 0.000 0.913 309 L HN 0.565 nan 8.230 nan 0.000 0.440 310 E N -0.210 119.987 120.200 -0.005 0.000 2.338 310 E HA -0.176 4.174 4.350 0.000 0.000 0.197 310 E C 1.489 178.082 176.600 -0.011 0.000 1.007 310 E CA 0.826 57.221 56.400 -0.008 0.000 0.849 310 E CB 0.107 29.804 29.700 -0.005 0.000 0.774 310 E HN 0.424 nan 8.360 nan 0.000 0.506 311 K N -0.095 120.299 120.400 -0.010 0.000 2.358 311 K HA 0.317 4.637 4.320 0.000 0.000 0.197 311 K C 0.294 176.886 176.600 -0.014 0.000 1.025 311 K CA 0.039 56.319 56.287 -0.011 0.000 1.104 311 K CB 0.958 33.454 32.500 -0.008 0.000 0.855 311 K HN -0.022 nan 8.250 nan 0.000 0.531 312 A N 2.497 125.307 122.820 -0.016 0.000 2.488 312 A HA 0.189 4.509 4.320 0.000 0.000 0.249 312 A C 0.547 178.112 177.584 -0.033 0.000 1.083 312 A CA -0.054 51.971 52.037 -0.020 0.000 0.768 312 A CB -0.032 18.957 19.000 -0.017 0.000 1.017 312 A HN 0.282 nan 8.150 nan 0.000 0.496 313 T N 0.481 115.014 114.554 -0.035 0.000 2.922 313 T HA 0.525 4.875 4.350 0.000 0.000 0.281 313 T C 1.236 175.893 174.700 -0.072 0.000 1.005 313 T CA -0.681 61.388 62.100 -0.052 0.000 0.982 313 T CB 0.544 69.390 68.868 -0.037 0.000 1.158 313 T HN 0.307 nan 8.240 nan 0.000 0.566 314 L N 0.967 122.125 121.223 -0.110 0.000 2.013 314 L HA -0.167 4.173 4.340 0.000 0.000 0.212 314 L C 3.045 179.889 176.870 -0.042 0.000 1.073 314 L CA 1.830 56.568 54.840 -0.170 0.000 0.753 314 L CB -0.677 41.255 42.059 -0.211 0.000 0.890 314 L HN 0.809 nan 8.230 nan 0.000 0.432 315 E N -0.515 119.684 120.200 -0.001 0.000 2.209 315 E HA -0.257 4.093 4.350 0.000 0.000 0.196 315 E C 1.279 177.903 176.600 0.041 0.000 0.993 315 E CA 1.422 57.846 56.400 0.039 0.000 0.819 315 E CB -0.610 29.105 29.700 0.025 0.000 0.745 315 E HN 0.580 nan 8.360 nan 0.000 0.477 316 D N 0.529 120.940 120.400 0.019 0.000 2.269 316 D HA -0.016 4.624 4.640 0.000 0.000 0.208 316 D C 0.372 176.698 176.300 0.042 0.000 0.963 316 D CA 0.348 54.361 54.000 0.021 0.000 0.864 316 D CB 0.049 40.851 40.800 0.004 0.000 0.936 316 D HN 0.112 nan 8.370 nan 0.000 0.505 317 L N 0.803 122.065 121.223 0.065 0.000 2.397 317 L HA 0.302 4.642 4.340 0.000 0.000 0.271 317 L C 1.344 178.319 176.870 0.174 0.000 1.148 317 L CA -0.123 54.794 54.840 0.128 0.000 0.825 317 L CB 1.017 43.176 42.059 0.167 0.000 1.117 317 L HN -0.168 nan 8.230 nan 0.000 0.456 318 G N 2.160 111.040 108.800 0.134 0.000 2.616 318 G HA2 0.495 4.455 3.960 0.000 0.000 0.268 318 G HA3 0.495 4.455 3.960 0.000 0.000 0.268 318 G C -0.766 174.177 174.900 0.073 0.000 1.213 318 G CA -0.313 44.842 45.100 0.091 0.000 0.926 318 G HN 0.573 nan 8.290 nan 0.000 0.523 319 Q N -1.495 118.301 119.800 -0.007 0.000 2.379 319 Q HA 0.611 4.951 4.340 0.000 0.000 0.278 319 Q C -0.805 175.146 176.000 -0.081 0.000 1.068 319 Q CA -0.731 55.005 55.803 -0.111 0.000 0.816 319 Q CB 2.594 31.221 28.738 -0.184 0.000 1.387 319 Q HN 0.864 nan 8.270 nan 0.000 0.413 320 A N 1.026 123.784 122.820 -0.104 0.000 2.587 320 A HA 0.445 4.766 4.320 0.000 0.000 0.293 320 A C -0.283 177.251 177.584 -0.083 0.000 1.087 320 A CA -0.568 51.428 52.037 -0.068 0.000 0.692 320 A CB 1.671 20.650 19.000 -0.036 0.000 1.291 320 A HN 0.635 nan 8.150 nan 0.000 0.407 321 K N -0.461 119.903 120.400 -0.059 0.000 2.155 321 K HA 0.046 4.366 4.320 0.000 0.000 0.203 321 K C 0.526 177.097 176.600 -0.047 0.000 1.052 321 K CA 1.161 57.415 56.287 -0.055 0.000 0.948 321 K CB 0.077 32.553 32.500 -0.039 0.000 0.728 321 K HN 0.628 nan 8.250 nan 0.000 0.448 322 R N -0.992 119.485 120.500 -0.038 0.000 2.663 322 R HA 0.291 4.631 4.340 0.000 0.000 0.267 322 R C -2.117 174.167 176.300 -0.027 0.000 1.038 322 R CA -0.525 55.557 56.100 -0.030 0.000 0.886 322 R CB 2.091 32.377 30.300 -0.022 0.000 1.249 322 R HN -0.094 nan 8.270 nan 0.000 0.463 323 V N 3.649 123.549 119.914 -0.023 0.000 2.733 323 V HA 0.661 4.781 4.120 0.000 0.000 0.306 323 V C -1.648 174.432 176.094 -0.023 0.000 1.084 323 V CA -0.426 61.858 62.300 -0.027 0.000 0.905 323 V CB 2.164 33.974 31.823 -0.023 0.000 1.010 323 V HN 0.516 nan 8.190 nan 0.000 0.424 324 V N 7.759 127.652 119.914 -0.036 0.000 2.495 324 V HA 0.622 4.742 4.120 0.000 0.000 0.298 324 V C -0.336 175.734 176.094 -0.040 0.000 1.031 324 V CA -0.458 61.830 62.300 -0.021 0.000 0.871 324 V CB 1.798 33.611 31.823 -0.016 0.000 0.988 324 V HN 0.767 nan 8.190 nan 0.000 0.432 325 I N 4.241 124.815 120.570 0.008 0.000 2.466 325 I HA 0.477 4.647 4.170 0.000 0.000 0.289 325 I C -0.164 175.990 176.117 0.062 0.000 1.026 325 I CA -0.471 60.836 61.300 0.011 0.000 1.078 325 I CB 2.008 40.051 38.000 0.072 0.000 1.249 325 I HN 0.540 nan 8.210 nan 0.000 0.429 326 N N 3.936 122.599 118.700 -0.062 0.000 2.566 326 N HA 0.280 5.020 4.740 0.000 0.000 0.299 326 N C 0.882 176.091 175.510 -0.501 0.000 1.277 326 N CA -0.543 52.442 53.050 -0.108 0.000 0.965 326 N CB 0.811 39.237 38.487 -0.103 0.000 1.142 326 N HN 0.479 nan 8.380 nan 0.000 0.596 327 K N -0.208 119.898 120.400 -0.489 0.000 2.147 327 K HA -0.144 4.176 4.320 0.000 0.000 0.205 327 K C -0.526 175.768 176.600 -0.510 0.000 1.049 327 K CA 1.738 57.577 56.287 -0.747 0.000 0.936 327 K CB 0.072 32.422 32.500 -0.250 0.000 0.722 327 K HN 0.592 nan 8.250 nan 0.000 0.446 328 D N -1.650 118.576 120.400 -0.291 0.000 2.822 328 D HA 0.096 4.736 4.640 0.000 0.000 0.327 328 D C -0.920 175.301 176.300 -0.132 0.000 1.577 328 D CA -0.417 53.480 54.000 -0.172 0.000 0.785 328 D CB 0.745 41.487 40.800 -0.096 0.000 1.199 328 D HN -0.202 nan 8.370 nan 0.000 0.443 329 T N -0.023 114.426 114.554 -0.176 0.000 2.991 329 T HA 0.567 4.917 4.350 0.000 0.000 0.303 329 T C -1.066 173.471 174.700 -0.270 0.000 1.015 329 T CA -0.364 61.620 62.100 -0.193 0.000 1.007 329 T CB 2.004 70.786 68.868 -0.144 0.000 1.034 329 T HN -0.075 nan 8.240 nan 0.000 0.446 330 T N 2.543 116.804 114.554 -0.490 0.000 2.792 330 T HA 0.641 4.991 4.350 0.000 0.000 0.280 330 T C -0.259 174.048 174.700 -0.655 0.000 0.990 330 T CA -0.573 61.167 62.100 -0.600 0.000 0.960 330 T CB 1.451 69.832 68.868 -0.813 0.000 0.939 330 T HN 0.620 nan 8.240 nan 0.000 0.439 331 T N 3.180 117.535 114.554 -0.332 0.000 2.848 331 T HA 0.709 5.059 4.350 0.000 0.000 0.285 331 T C -0.790 173.844 174.700 -0.112 0.000 0.995 331 T CA -0.712 61.264 62.100 -0.207 0.000 0.970 331 T CB 0.286 69.075 68.868 -0.132 0.000 0.976 331 T HN 0.448 nan 8.240 nan 0.000 0.441 332 I N 5.257 125.795 120.570 -0.053 0.000 2.339 332 I HA 0.486 4.656 4.170 0.000 0.000 0.290 332 I C -0.571 175.541 176.117 -0.008 0.000 0.994 332 I CA -0.830 60.465 61.300 -0.008 0.000 1.191 332 I CB 1.627 39.656 38.000 0.047 0.000 1.343 332 I HN 0.593 nan 8.210 nan 0.000 0.458 333 I N 5.955 126.516 120.570 -0.015 0.000 2.382 333 I HA 0.289 4.459 4.170 0.000 0.000 0.286 333 I C -0.410 175.697 176.117 -0.017 0.000 1.002 333 I CA -0.327 60.964 61.300 -0.016 0.000 1.135 333 I CB 1.209 39.197 38.000 -0.020 0.000 1.288 333 I HN 0.571 nan 8.210 nan 0.000 0.448 334 D N 5.157 125.549 120.400 -0.014 0.000 3.515 334 D HA -0.117 4.523 4.640 0.000 0.000 0.247 334 D C 0.031 176.320 176.300 -0.019 0.000 1.084 334 D CA 0.667 54.657 54.000 -0.016 0.000 1.030 334 D CB -0.151 40.636 40.800 -0.020 0.000 0.946 334 D HN 0.805 nan 8.370 nan 0.000 0.420 335 G N 1.192 109.986 108.800 -0.011 0.000 2.364 335 G HA2 0.377 4.337 3.960 0.000 0.000 0.267 335 G HA3 0.377 4.337 3.960 0.000 0.000 0.267 335 G C 1.377 176.268 174.900 -0.016 0.000 1.233 335 G CA -0.369 44.724 45.100 -0.011 0.000 0.885 335 G HN 0.326 nan 8.290 nan 0.000 0.490 336 V N 3.060 122.959 119.914 -0.024 0.000 3.444 336 V HA 0.019 4.139 4.120 0.000 0.000 0.271 336 V C 2.019 178.106 176.094 -0.011 0.000 1.188 336 V CA 0.695 62.981 62.300 -0.024 0.000 1.168 336 V CB -1.185 30.613 31.823 -0.041 0.000 0.810 336 V HN 0.754 nan 8.190 nan 0.000 0.500 337 G N 0.364 109.161 108.800 -0.005 0.000 2.432 337 G HA2 0.132 4.092 3.960 0.000 0.000 0.239 337 G HA3 0.132 4.092 3.960 0.000 0.000 0.239 337 G C 0.030 174.930 174.900 -0.001 0.000 1.291 337 G CA -0.301 44.800 45.100 0.001 0.000 0.863 337 G HN 0.243 nan 8.290 nan 0.000 0.560 338 E N 1.174 121.375 120.200 0.001 0.000 2.465 338 E HA -0.028 4.322 4.350 0.000 0.000 0.260 338 E C 0.909 177.508 176.600 -0.002 0.000 0.980 338 E CA 0.034 56.433 56.400 -0.000 0.000 0.927 338 E CB 0.749 30.450 29.700 0.001 0.000 0.934 338 E HN 0.519 nan 8.360 nan 0.000 0.459 339 E N 1.701 121.900 120.200 -0.002 0.000 2.438 339 E HA -0.001 4.350 4.350 0.000 0.000 0.192 339 E C 0.612 177.210 176.600 -0.003 0.000 1.110 339 E CA 0.203 56.602 56.400 -0.003 0.000 0.893 339 E CB 0.274 29.972 29.700 -0.004 0.000 0.990 339 E HN 0.447 nan 8.360 nan 0.000 0.490 340 A N -0.060 122.759 122.820 -0.002 0.000 2.167 340 A HA 0.456 4.776 4.320 0.000 0.000 0.184 340 A C 2.000 179.582 177.584 -0.003 0.000 1.675 340 A CA 0.498 52.533 52.037 -0.003 0.000 1.215 340 A CB 0.014 19.013 19.000 -0.002 0.000 1.427 340 A HN 0.198 nan 8.150 nan 0.000 0.457 341 A N 0.514 123.332 122.820 -0.002 0.000 1.969 341 A HA 0.063 4.383 4.320 0.000 0.000 0.218 341 A C 1.900 179.482 177.584 -0.004 0.000 1.169 341 A CA 1.458 53.494 52.037 -0.003 0.000 0.635 341 A CB -0.608 18.391 19.000 -0.001 0.000 0.810 341 A HN 0.475 nan 8.150 nan 0.000 0.445 342 I N -0.827 119.741 120.570 -0.004 0.000 2.252 342 I HA -0.277 3.893 4.170 0.000 0.000 0.245 342 I C 2.575 178.689 176.117 -0.006 0.000 1.102 342 I CA 1.423 62.721 61.300 -0.004 0.000 1.385 342 I CB -0.306 37.693 38.000 -0.003 0.000 1.064 342 I HN 0.290 nan 8.210 nan 0.000 0.414 343 Q N 0.632 120.429 119.800 -0.005 0.000 2.230 343 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 343 Q C 2.258 178.254 176.000 -0.007 0.000 0.963 343 Q CA 1.352 57.151 55.803 -0.006 0.000 0.866 343 Q CB -0.473 28.261 28.738 -0.005 0.000 0.931 343 Q HN 0.565 nan 8.270 nan 0.000 0.452 344 G N 0.413 109.209 108.800 -0.007 0.000 2.402 344 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 344 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 344 G C 1.548 176.443 174.900 -0.009 0.000 1.162 344 G CA 0.711 45.807 45.100 -0.007 0.000 0.777 344 G HN 0.172 nan 8.290 nan 0.000 0.539 345 R N 0.161 120.655 120.500 -0.010 0.000 2.092 345 R HA 0.035 4.375 4.340 0.000 0.000 0.231 345 R C 2.608 178.900 176.300 -0.015 0.000 1.119 345 R CA 1.256 57.349 56.100 -0.013 0.000 0.970 345 R CB -0.791 29.501 30.300 -0.013 0.000 0.864 345 R HN 0.224 nan 8.270 nan 0.000 0.440 346 V N 0.762 120.668 119.914 -0.013 0.000 2.261 346 V HA -0.212 3.908 4.120 0.000 0.000 0.246 346 V C 2.360 178.446 176.094 -0.014 0.000 1.047 346 V CA 1.941 64.233 62.300 -0.013 0.000 1.015 346 V CB -1.058 30.758 31.823 -0.011 0.000 0.642 346 V HN 0.521 nan 8.190 nan 0.000 0.446 347 A N -0.884 121.929 122.820 -0.012 0.000 1.892 347 A HA -0.368 3.952 4.320 0.000 0.000 0.218 347 A C 2.184 179.761 177.584 -0.013 0.000 1.188 347 A CA 2.474 54.504 52.037 -0.011 0.000 0.631 347 A CB -0.659 18.336 19.000 -0.009 0.000 0.822 347 A HN 0.627 nan 8.150 nan 0.000 0.447 348 Q N -0.686 119.106 119.800 -0.014 0.000 2.014 348 Q HA -0.203 4.137 4.340 0.000 0.000 0.207 348 Q C 2.102 178.091 176.000 -0.018 0.000 0.993 348 Q CA 2.082 57.876 55.803 -0.015 0.000 0.850 348 Q CB -0.372 28.357 28.738 -0.016 0.000 0.916 348 Q HN 0.777 nan 8.270 nan 0.000 0.417 349 I N 0.111 120.668 120.570 -0.021 0.000 2.226 349 I HA -0.302 3.868 4.170 0.000 0.000 0.245 349 I C 2.408 178.510 176.117 -0.024 0.000 1.100 349 I CA 1.136 62.420 61.300 -0.026 0.000 1.374 349 I CB -0.327 37.655 38.000 -0.030 0.000 1.057 349 I HN 0.159 nan 8.210 nan 0.000 0.413 350 R N 0.189 120.677 120.500 -0.020 0.000 2.105 350 R HA -0.194 4.147 4.340 0.000 0.000 0.239 350 R C 2.321 178.612 176.300 -0.016 0.000 1.135 350 R CA 1.104 57.194 56.100 -0.018 0.000 0.967 350 R CB -0.335 29.956 30.300 -0.015 0.000 0.861 350 R HN 0.418 nan 8.270 nan 0.000 0.442 351 Q N 0.952 120.743 119.800 -0.015 0.000 2.123 351 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 351 Q C 1.851 177.843 176.000 -0.014 0.000 0.966 351 Q CA 1.508 57.304 55.803 -0.013 0.000 0.845 351 Q CB 0.120 28.851 28.738 -0.011 0.000 0.907 351 Q HN 0.432 nan 8.270 nan 0.000 0.439 352 Q N -0.251 119.539 119.800 -0.017 0.000 2.167 352 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 352 Q C 2.101 178.089 176.000 -0.019 0.000 0.970 352 Q CA 0.916 56.707 55.803 -0.019 0.000 0.855 352 Q CB 0.005 28.729 28.738 -0.024 0.000 0.911 352 Q HN 0.381 nan 8.270 nan 0.000 0.438 353 I N 0.620 121.177 120.570 -0.021 0.000 2.286 353 I HA -0.243 3.927 4.170 0.000 0.000 0.248 353 I C 2.105 178.214 176.117 -0.015 0.000 1.115 353 I CA 0.795 62.082 61.300 -0.022 0.000 1.392 353 I CB -0.130 37.855 38.000 -0.024 0.000 1.065 353 I HN 0.152 nan 8.210 nan 0.000 0.418 354 E N 1.163 121.355 120.200 -0.012 0.000 2.077 354 E HA -0.223 4.127 4.350 0.000 0.000 0.193 354 E C 1.780 178.376 176.600 -0.006 0.000 0.989 354 E CA 1.442 57.837 56.400 -0.008 0.000 0.800 354 E CB -0.224 29.471 29.700 -0.008 0.000 0.746 354 E HN 0.693 nan 8.360 nan 0.000 0.452 355 E N 0.288 120.484 120.200 -0.007 0.000 2.465 355 E HA 0.318 4.668 4.350 0.000 0.000 0.191 355 E C 0.297 176.895 176.600 -0.003 0.000 1.053 355 E CA -0.088 56.309 56.400 -0.004 0.000 0.869 355 E CB 0.292 29.989 29.700 -0.005 0.000 0.977 355 E HN -0.025 nan 8.360 nan 0.000 0.483 356 A N 1.634 124.452 122.820 -0.004 0.000 2.462 356 A HA 0.186 4.506 4.320 0.000 0.000 0.243 356 A C 1.040 178.628 177.584 0.007 0.000 1.076 356 A CA 0.230 52.267 52.037 -0.000 0.000 0.773 356 A CB 0.344 19.340 19.000 -0.007 0.000 1.010 356 A HN 0.306 nan 8.150 nan 0.000 0.493 357 T N -1.364 113.199 114.554 0.015 0.000 3.092 357 T HA 0.421 4.771 4.350 0.000 0.000 0.258 357 T C 0.314 175.030 174.700 0.026 0.000 1.031 357 T CA 0.404 62.514 62.100 0.017 0.000 0.925 357 T CB -0.759 68.118 68.868 0.015 0.000 1.036 357 T HN 1.285 nan 8.240 nan 0.000 0.544 358 S N -0.484 115.238 115.700 0.036 0.000 2.596 358 S HA 0.474 4.944 4.470 0.000 0.000 0.270 358 S C -0.530 174.105 174.600 0.057 0.000 1.155 358 S CA -0.762 57.469 58.200 0.052 0.000 0.827 358 S CB 1.546 64.790 63.200 0.074 0.000 1.130 358 S HN -0.100 nan 8.310 nan 0.000 0.467 359 D N 0.195 120.634 120.400 0.066 0.000 2.144 359 D HA -0.032 4.608 4.640 0.000 0.000 0.199 359 D C 1.388 177.736 176.300 0.081 0.000 0.984 359 D CA 1.667 55.703 54.000 0.061 0.000 0.834 359 D CB -0.332 40.505 40.800 0.061 0.000 0.955 359 D HN 0.604 nan 8.370 nan 0.000 0.465 360 Y N 1.718 122.018 120.300 -0.000 0.000 2.089 360 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 360 Y C 1.777 177.672 175.900 -0.008 0.000 1.139 360 Y CA 1.689 59.788 58.100 -0.001 0.000 1.123 360 Y CB -0.223 38.238 38.460 0.002 0.000 0.980 360 Y HN -0.141 nan 8.280 nan 0.000 0.493 361 D N -0.028 120.418 120.400 0.077 0.000 2.158 361 D HA -0.215 4.425 4.640 0.000 0.000 0.197 361 D C 2.250 178.497 176.300 -0.088 0.000 0.995 361 D CA 1.430 55.416 54.000 -0.024 0.000 0.846 361 D CB -0.353 40.477 40.800 0.049 0.000 0.941 361 D HN 0.378 nan 8.370 nan 0.000 0.456 362 R N 0.718 121.186 120.500 -0.054 0.000 2.070 362 R HA -0.142 4.198 4.340 0.000 0.000 0.232 362 R C 2.300 178.547 176.300 -0.088 0.000 1.138 362 R CA 1.732 57.800 56.100 -0.053 0.000 0.936 362 R CB -0.039 30.247 30.300 -0.024 0.000 0.839 362 R HN 0.301 nan 8.270 nan 0.000 0.429 363 E N -0.138 119.997 120.200 -0.108 0.000 2.268 363 E HA -0.163 4.187 4.350 0.000 0.000 0.195 363 E C 1.558 178.054 176.600 -0.172 0.000 0.995 363 E CA 0.758 57.089 56.400 -0.116 0.000 0.836 363 E CB 0.067 29.714 29.700 -0.088 0.000 0.763 363 E HN 0.077 nan 8.360 nan 0.000 0.491 364 K N 0.741 120.972 120.400 -0.281 0.000 2.217 364 K HA 0.044 4.364 4.320 0.000 0.000 0.202 364 K C 2.078 178.572 176.600 -0.176 0.000 1.051 364 K CA 0.553 56.660 56.287 -0.299 0.000 0.952 364 K CB -0.043 32.156 32.500 -0.501 0.000 0.736 364 K HN 0.291 nan 8.250 nan 0.000 0.453 365 L N 0.859 121.998 121.223 -0.140 0.000 2.240 365 L HA -0.106 4.234 4.340 0.000 0.000 0.211 365 L C 2.396 179.223 176.870 -0.071 0.000 1.106 365 L CA 0.702 55.487 54.840 -0.091 0.000 0.793 365 L CB -0.172 41.843 42.059 -0.072 0.000 0.927 365 L HN 0.086 nan 8.230 nan 0.000 0.446 366 Q N 0.064 119.821 119.800 -0.072 0.000 2.167 366 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 366 Q C 1.953 177.924 176.000 -0.048 0.000 0.970 366 Q CA 1.211 56.982 55.803 -0.053 0.000 0.855 366 Q CB -0.020 28.689 28.738 -0.048 0.000 0.911 366 Q HN 0.581 nan 8.270 nan 0.000 0.438 367 E N 0.449 120.612 120.200 -0.060 0.000 2.077 367 E HA -0.171 4.179 4.350 0.000 0.000 0.193 367 E C 2.124 178.703 176.600 -0.034 0.000 0.989 367 E CA 0.839 57.212 56.400 -0.045 0.000 0.800 367 E CB 0.028 29.694 29.700 -0.056 0.000 0.746 367 E HN 0.240 nan 8.360 nan 0.000 0.452 368 R N 0.199 120.673 120.500 -0.044 0.000 2.075 368 R HA -0.123 4.217 4.340 0.000 0.000 0.232 368 R C 2.615 178.900 176.300 -0.024 0.000 1.126 368 R CA 1.512 57.591 56.100 -0.035 0.000 0.963 368 R CB -0.406 29.865 30.300 -0.048 0.000 0.858 368 R HN 0.170 nan 8.270 nan 0.000 0.435 369 V N -1.365 118.532 119.914 -0.027 0.000 2.358 369 V HA -0.102 4.018 4.120 0.000 0.000 0.246 369 V C 2.352 178.438 176.094 -0.014 0.000 1.047 369 V CA 1.663 63.951 62.300 -0.020 0.000 1.035 369 V CB -1.153 30.657 31.823 -0.021 0.000 0.658 369 V HN 0.265 nan 8.190 nan 0.000 0.452 370 A N 0.575 123.385 122.820 -0.015 0.000 1.948 370 A HA -0.246 4.074 4.320 0.000 0.000 0.220 370 A C 2.348 179.929 177.584 -0.004 0.000 1.177 370 A CA 2.453 54.484 52.037 -0.010 0.000 0.636 370 A CB -0.568 18.424 19.000 -0.013 0.000 0.815 370 A HN 0.637 nan 8.150 nan 0.000 0.449 371 K N -1.284 119.116 120.400 0.000 0.000 2.007 371 K HA -0.014 4.306 4.320 0.000 0.000 0.206 371 K C 1.934 178.541 176.600 0.011 0.000 1.047 371 K CA 1.153 57.447 56.287 0.013 0.000 0.937 371 K CB -0.306 32.209 32.500 0.025 0.000 0.718 371 K HN 0.320 nan 8.250 nan 0.000 0.438 372 L N 0.886 122.111 121.223 0.004 0.000 2.005 372 L HA -0.048 4.292 4.340 0.000 0.000 0.207 372 L C 2.127 178.997 176.870 0.000 0.000 1.072 372 L CA 1.863 56.705 54.840 0.002 0.000 0.744 372 L CB -0.942 41.114 42.059 -0.005 0.000 0.895 372 L HN 0.151 nan 8.230 nan 0.000 0.433 373 A N -1.324 121.494 122.820 -0.004 0.000 2.119 373 A HA 0.118 4.438 4.320 0.000 0.000 0.216 373 A C 2.225 179.806 177.584 -0.004 0.000 1.152 373 A CA 1.004 53.038 52.037 -0.005 0.000 0.708 373 A CB -1.018 17.978 19.000 -0.007 0.000 0.805 373 A HN 0.487 nan 8.150 nan 0.000 0.460 374 G N -0.548 108.250 108.800 -0.002 0.000 2.404 374 G HA2 0.345 4.305 3.960 0.000 0.000 0.214 374 G HA3 0.345 4.305 3.960 0.000 0.000 0.214 374 G C 1.205 176.104 174.900 -0.002 0.000 1.189 374 G CA 0.801 45.900 45.100 -0.003 0.000 0.789 374 G HN 1.673 nan 8.290 nan 0.000 0.533 375 G N -1.801 107.000 108.800 0.000 0.000 2.584 375 G HA2 0.057 4.017 3.960 0.000 0.000 0.229 375 G HA3 0.057 4.017 3.960 0.000 0.000 0.229 375 G C -0.754 174.145 174.900 -0.003 0.000 1.320 375 G CA -0.197 44.903 45.100 -0.000 0.000 0.891 375 G HN 1.178 nan 8.290 nan 0.000 0.573 376 V N 0.345 120.256 119.914 -0.006 0.000 2.655 376 V HA 0.690 4.810 4.120 0.000 0.000 0.301 376 V C 0.603 176.691 176.094 -0.010 0.000 1.082 376 V CA -0.024 62.270 62.300 -0.010 0.000 0.899 376 V CB 1.331 33.148 31.823 -0.011 0.000 1.014 376 V HN 2.206 nan 8.190 nan 0.000 0.429 377 A N 4.707 127.520 122.820 -0.012 0.000 2.409 377 A HA 0.721 5.041 4.320 0.000 0.000 0.262 377 A C -0.418 177.159 177.584 -0.010 0.000 1.113 377 A CA -0.218 51.813 52.037 -0.010 0.000 0.790 377 A CB 0.641 19.635 19.000 -0.010 0.000 1.046 377 A HN 0.827 nan 8.150 nan 0.000 0.496 378 V N 4.833 124.742 119.914 -0.009 0.000 2.378 378 V HA 0.297 4.417 4.120 0.000 0.000 0.288 378 V C -0.186 175.904 176.094 -0.005 0.000 1.016 378 V CA -0.147 62.148 62.300 -0.008 0.000 0.840 378 V CB 1.054 32.872 31.823 -0.008 0.000 0.994 378 V HN 0.735 nan 8.190 nan 0.000 0.431 379 I N 4.967 125.535 120.570 -0.003 0.000 2.342 379 I HA 0.388 4.558 4.170 0.000 0.000 0.291 379 I C 0.292 176.408 176.117 -0.001 0.000 1.010 379 I CA -0.317 60.983 61.300 -0.002 0.000 1.308 379 I CB 0.994 38.994 38.000 0.001 0.000 1.400 379 I HN 0.460 nan 8.210 nan 0.000 0.488 380 K N 6.161 126.560 120.400 -0.002 0.000 2.316 380 K HA 0.436 4.756 4.320 0.000 0.000 0.267 380 K C -0.978 175.622 176.600 -0.001 0.000 1.025 380 K CA -0.650 55.636 56.287 -0.002 0.000 0.896 380 K CB 1.950 34.448 32.500 -0.003 0.000 1.124 380 K HN 0.335 nan 8.250 nan 0.000 0.451 381 V N 2.702 122.616 119.914 0.000 0.000 2.427 381 V HA 0.223 4.343 4.120 0.000 0.000 0.268 381 V C 0.865 176.958 176.094 -0.001 0.000 1.046 381 V CA -0.598 61.702 62.300 0.000 0.000 0.970 381 V CB 0.914 32.738 31.823 0.002 0.000 1.001 381 V HN 0.867 nan 8.190 nan 0.000 0.476 382 G N 3.057 111.856 108.800 -0.001 0.000 2.462 382 G HA2 0.838 4.798 3.960 0.000 0.000 0.319 382 G HA3 0.838 4.798 3.960 0.000 0.000 0.319 382 G C -0.459 174.440 174.900 -0.002 0.000 1.171 382 G CA 0.100 45.200 45.100 -0.002 0.000 0.920 382 G HN 1.237 nan 8.290 nan 0.000 0.499 383 A N -0.947 121.872 122.820 -0.002 0.000 2.511 383 A HA 0.780 5.100 4.320 0.000 0.000 0.293 383 A C 0.794 178.376 177.584 -0.002 0.000 1.098 383 A CA 0.467 52.503 52.037 -0.002 0.000 0.643 383 A CB 0.313 19.311 19.000 -0.002 0.000 1.302 383 A HN 1.805 nan 8.150 nan 0.000 0.446 384 A N -0.409 122.410 122.820 -0.003 0.000 1.855 384 A HA 0.403 4.723 4.320 0.000 0.000 0.213 384 A C 1.414 178.997 177.584 -0.002 0.000 1.195 384 A CA 2.479 54.514 52.037 -0.002 0.000 0.610 384 A CB -0.854 18.144 19.000 -0.003 0.000 0.837 384 A HN 2.102 nan 8.150 nan 0.000 0.444 385 T N -4.162 110.391 114.554 -0.002 0.000 2.938 385 T HA 0.473 4.823 4.350 0.000 0.000 0.285 385 T C 0.648 175.347 174.700 -0.002 0.000 1.028 385 T CA 0.096 62.194 62.100 -0.002 0.000 1.005 385 T CB 1.819 70.685 68.868 -0.002 0.000 1.157 385 T HN 0.308 nan 8.240 nan 0.000 0.550 386 E N -0.289 119.910 120.200 -0.001 0.000 2.047 386 E HA -0.142 4.208 4.350 0.000 0.000 0.191 386 E C 2.138 178.737 176.600 -0.002 0.000 0.987 386 E CA 1.604 58.004 56.400 -0.001 0.000 0.799 386 E CB -0.249 29.451 29.700 -0.000 0.000 0.752 386 E HN 0.600 nan 8.360 nan 0.000 0.449 387 V N -0.893 119.019 119.914 -0.002 0.000 2.490 387 V HA -0.204 3.916 4.120 0.000 0.000 0.250 387 V C 1.786 177.878 176.094 -0.004 0.000 1.061 387 V CA 1.995 64.293 62.300 -0.003 0.000 1.064 387 V CB -0.700 31.121 31.823 -0.004 0.000 0.670 387 V HN 0.168 nan 8.190 nan 0.000 0.461 388 E N -0.239 119.959 120.200 -0.004 0.000 2.152 388 E HA -0.126 4.224 4.350 0.000 0.000 0.192 388 E C 2.158 178.756 176.600 -0.003 0.000 0.983 388 E CA 1.404 57.801 56.400 -0.004 0.000 0.818 388 E CB -0.232 29.465 29.700 -0.004 0.000 0.758 388 E HN 0.525 nan 8.360 nan 0.000 0.467 389 M N 1.089 120.687 119.600 -0.003 0.000 2.077 389 M HA -0.144 4.336 4.480 0.000 0.000 0.261 389 M C 1.821 178.120 176.300 -0.002 0.000 1.070 389 M CA 1.548 56.847 55.300 -0.002 0.000 1.125 389 M CB -0.161 32.438 32.600 -0.001 0.000 1.339 389 M HN -0.138 nan 8.290 nan 0.000 0.409 390 K N 0.360 120.759 120.400 -0.002 0.000 2.057 390 K HA -0.167 4.153 4.320 0.000 0.000 0.207 390 K C 1.956 178.554 176.600 -0.003 0.000 1.049 390 K CA 1.163 57.450 56.287 -0.002 0.000 0.931 390 K CB -0.607 31.892 32.500 -0.001 0.000 0.714 390 K HN 0.434 nan 8.250 nan 0.000 0.440 391 E N 1.211 121.409 120.200 -0.004 0.000 2.072 391 E HA -0.170 4.180 4.350 0.000 0.000 0.191 391 E C 1.913 178.510 176.600 -0.006 0.000 0.985 391 E CA 1.187 57.583 56.400 -0.006 0.000 0.801 391 E CB 0.120 29.816 29.700 -0.007 0.000 0.750 391 E HN 0.175 nan 8.360 nan 0.000 0.452 392 K N 0.704 121.102 120.400 -0.004 0.000 2.155 392 K HA -0.120 4.200 4.320 0.000 0.000 0.203 392 K C 2.277 178.877 176.600 -0.000 0.000 1.052 392 K CA 0.906 57.192 56.287 -0.003 0.000 0.948 392 K CB -0.019 32.480 32.500 -0.002 0.000 0.728 392 K HN -0.064 nan 8.250 nan 0.000 0.448 393 K N 0.426 120.826 120.400 0.000 0.000 2.063 393 K HA -0.175 4.145 4.320 0.000 0.000 0.208 393 K C 1.904 178.506 176.600 0.003 0.000 1.048 393 K CA 1.473 57.762 56.287 0.003 0.000 0.928 393 K CB -0.153 32.349 32.500 0.003 0.000 0.713 393 K HN 0.154 nan 8.250 nan 0.000 0.442 394 A N 1.271 124.090 122.820 -0.003 0.000 1.930 394 A HA -0.123 4.197 4.320 0.000 0.000 0.217 394 A C 2.097 179.675 177.584 -0.010 0.000 1.175 394 A CA 1.263 53.294 52.037 -0.009 0.000 0.627 394 A CB -0.403 18.589 19.000 -0.014 0.000 0.815 394 A HN 0.323 nan 8.150 nan 0.000 0.443 395 R N -0.751 119.745 120.500 -0.006 0.000 2.115 395 R HA -0.043 4.297 4.340 0.000 0.000 0.230 395 R C 1.955 178.258 176.300 0.005 0.000 1.111 395 R CA 1.295 57.392 56.100 -0.005 0.000 0.976 395 R CB -0.318 29.979 30.300 -0.005 0.000 0.870 395 R HN 0.413 nan 8.270 nan 0.000 0.445 396 V N 0.975 120.894 119.914 0.009 0.000 2.453 396 V HA -0.184 3.936 4.120 0.000 0.000 0.247 396 V C 1.864 177.979 176.094 0.036 0.000 1.048 396 V CA 1.664 63.975 62.300 0.018 0.000 1.049 396 V CB -0.315 31.516 31.823 0.014 0.000 0.672 396 V HN 0.332 nan 8.190 nan 0.000 0.457 397 E N -0.075 120.148 120.200 0.038 0.000 2.150 397 E HA -0.229 4.121 4.350 0.000 0.000 0.193 397 E C 1.859 178.508 176.600 0.082 0.000 0.985 397 E CA 1.416 57.862 56.400 0.075 0.000 0.814 397 E CB -0.129 29.598 29.700 0.045 0.000 0.752 397 E HN 0.591 nan 8.360 nan 0.000 0.466 398 D N 0.218 120.625 120.400 0.010 0.000 2.117 398 D HA -0.075 4.565 4.640 0.000 0.000 0.198 398 D C 1.791 178.116 176.300 0.042 0.000 0.982 398 D CA 1.253 55.243 54.000 -0.017 0.000 0.828 398 D CB 0.001 40.782 40.800 -0.032 0.000 0.967 398 D HN 0.158 nan 8.370 nan 0.000 0.464 399 A N -0.035 122.811 122.820 0.043 0.000 1.970 399 A HA -0.034 4.286 4.320 0.000 0.000 0.216 399 A C 1.957 179.578 177.584 0.061 0.000 1.170 399 A CA 0.567 52.629 52.037 0.042 0.000 0.645 399 A CB -0.528 18.486 19.000 0.024 0.000 0.816 399 A HN 0.240 nan 8.150 nan 0.000 0.447 400 L N -0.329 120.941 121.223 0.079 0.000 2.046 400 L HA -0.178 4.162 4.340 0.000 0.000 0.208 400 L C 2.303 179.211 176.870 0.064 0.000 1.077 400 L CA 2.091 56.968 54.840 0.062 0.000 0.747 400 L CB -0.939 41.156 42.059 0.060 0.000 0.896 400 L HN 0.536 nan 8.230 nan 0.000 0.432 401 H N -0.914 118.154 119.070 -0.003 0.000 2.290 401 H HA -0.133 4.423 4.556 0.000 0.000 0.298 401 H C 2.044 177.372 175.328 0.001 0.000 1.087 401 H CA 1.500 57.546 56.048 -0.002 0.000 1.291 401 H CB -0.041 29.719 29.762 -0.002 0.000 1.369 401 H HN 0.503 nan 8.280 nan 0.000 0.492 402 A N 0.534 123.438 122.820 0.140 0.000 1.908 402 A HA -0.177 4.143 4.320 0.000 0.000 0.218 402 A C 2.590 180.200 177.584 0.043 0.000 1.181 402 A CA 2.282 54.364 52.037 0.074 0.000 0.627 402 A CB -0.897 18.135 19.000 0.052 0.000 0.818 402 A HN 0.420 nan 8.150 nan 0.000 0.445 403 T N -0.708 113.867 114.554 0.035 0.000 2.777 403 T HA -0.107 4.243 4.350 0.000 0.000 0.266 403 T C 2.061 176.765 174.700 0.006 0.000 1.040 403 T CA 1.514 63.624 62.100 0.017 0.000 1.141 403 T CB -0.221 68.655 68.868 0.013 0.000 0.868 403 T HN 0.496 nan 8.240 nan 0.000 0.444 404 R N 2.142 122.638 120.500 -0.005 0.000 2.096 404 R HA 0.096 4.436 4.340 0.000 0.000 0.235 404 R C 2.310 178.603 176.300 -0.011 0.000 1.127 404 R CA 1.709 57.796 56.100 -0.023 0.000 0.968 404 R CB -1.009 29.253 30.300 -0.064 0.000 0.861 404 R HN 0.351 nan 8.270 nan 0.000 0.440 405 A N -0.058 122.765 122.820 0.004 0.000 1.969 405 A HA 0.080 4.400 4.320 0.000 0.000 0.218 405 A C 2.309 179.903 177.584 0.016 0.000 1.169 405 A CA 1.482 53.529 52.037 0.016 0.000 0.635 405 A CB -0.804 18.218 19.000 0.035 0.000 0.810 405 A HN 0.474 nan 8.150 nan 0.000 0.445 406 A N -0.644 122.185 122.820 0.016 0.000 1.929 406 A HA 0.099 4.419 4.320 0.000 0.000 0.216 406 A C 2.153 179.742 177.584 0.009 0.000 1.176 406 A CA 1.405 53.451 52.037 0.014 0.000 0.628 406 A CB -0.764 18.245 19.000 0.014 0.000 0.816 406 A HN 0.317 nan 8.150 nan 0.000 0.444 407 V N 1.392 121.309 119.914 0.005 0.000 2.332 407 V HA -0.287 3.833 4.120 0.000 0.000 0.248 407 V C 2.535 178.631 176.094 0.003 0.000 1.055 407 V CA 2.393 64.695 62.300 0.002 0.000 1.038 407 V CB -0.775 31.046 31.823 -0.003 0.000 0.651 407 V HN 0.896 nan 8.190 nan 0.000 0.450 408 E N -0.826 119.376 120.200 0.004 0.000 2.400 408 E HA -0.048 4.302 4.350 0.000 0.000 0.195 408 E C 1.393 177.998 176.600 0.008 0.000 1.012 408 E CA 0.757 57.160 56.400 0.005 0.000 0.875 408 E CB 0.101 29.803 29.700 0.003 0.000 0.859 408 E HN 0.672 nan 8.360 nan 0.000 0.498 409 E N 0.304 120.510 120.200 0.010 0.000 2.603 409 E HA 0.222 4.572 4.350 0.000 0.000 0.224 409 E C 0.481 177.089 176.600 0.013 0.000 0.896 409 E CA 0.169 56.577 56.400 0.012 0.000 1.224 409 E CB 1.614 31.323 29.700 0.015 0.000 1.206 409 E HN 0.274 nan 8.360 nan 0.000 0.576 410 G N 1.374 110.182 108.800 0.013 0.000 2.627 410 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 410 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 410 G C -0.479 174.430 174.900 0.015 0.000 1.331 410 G CA -0.462 44.646 45.100 0.013 0.000 0.891 410 G HN 0.460 nan 8.290 nan 0.000 0.539 411 V N -2.411 117.513 119.914 0.016 0.000 2.823 411 V HA 0.955 5.075 4.120 0.000 0.000 0.312 411 V C 0.590 176.695 176.094 0.019 0.000 1.072 411 V CA 0.000 62.310 62.300 0.017 0.000 0.937 411 V CB 1.128 32.959 31.823 0.014 0.000 1.013 411 V HN 2.359 nan 8.190 nan 0.000 0.430 412 V N 0.358 120.285 119.914 0.021 0.000 3.126 412 V HA 1.012 5.132 4.120 0.000 0.000 0.314 412 V C 0.545 176.654 176.094 0.025 0.000 1.138 412 V CA -0.665 61.650 62.300 0.025 0.000 1.034 412 V CB 1.453 33.292 31.823 0.027 0.000 1.075 412 V HN 1.918 nan 8.190 nan 0.000 0.442 413 A N 1.220 124.058 122.820 0.030 0.000 2.524 413 A HA 0.620 4.940 4.320 0.000 0.000 0.250 413 A C 0.882 178.482 177.584 0.026 0.000 1.078 413 A CA 0.631 52.685 52.037 0.028 0.000 0.761 413 A CB -0.631 18.393 19.000 0.041 0.000 1.012 413 A HN 1.891 nan 8.150 nan 0.000 0.500 414 G N 0.963 109.771 108.800 0.014 0.000 2.494 414 G HA2 0.505 4.465 3.960 0.000 0.000 0.270 414 G HA3 0.505 4.465 3.960 0.000 0.000 0.270 414 G C 1.168 176.079 174.900 0.019 0.000 1.423 414 G CA -0.029 45.080 45.100 0.014 0.000 1.055 414 G HN 2.222 nan 8.290 nan 0.000 0.536 415 G N -2.057 106.754 108.800 0.017 0.000 2.233 415 G HA2 0.188 4.148 3.960 0.000 0.000 0.270 415 G HA3 0.188 4.148 3.960 0.000 0.000 0.270 415 G C 1.548 176.477 174.900 0.049 0.000 1.011 415 G CA 1.310 46.428 45.100 0.030 0.000 0.762 415 G HN 2.480 nan 8.290 nan 0.000 0.511 416 G N -2.362 106.463 108.800 0.042 0.000 2.184 416 G HA2 -0.144 3.816 3.960 0.000 0.000 0.264 416 G HA3 -0.144 3.816 3.960 0.000 0.000 0.264 416 G C 1.868 176.800 174.900 0.054 0.000 0.975 416 G CA 1.914 47.041 45.100 0.045 0.000 0.642 416 G HN 2.233 nan 8.290 nan 0.000 0.536 417 V N -1.761 118.191 119.914 0.063 0.000 3.078 417 V HA 0.441 4.561 4.120 0.000 0.000 0.265 417 V C 2.522 178.658 176.094 0.069 0.000 1.122 417 V CA 2.001 64.348 62.300 0.078 0.000 1.141 417 V CB -0.443 31.439 31.823 0.097 0.000 0.735 417 V HN 1.365 nan 8.190 nan 0.000 0.498 418 A N 0.300 123.153 122.820 0.054 0.000 1.930 418 A HA 0.174 4.494 4.320 0.000 0.000 0.215 418 A C 2.156 179.765 177.584 0.042 0.000 1.176 418 A CA 1.466 53.531 52.037 0.048 0.000 0.632 418 A CB -0.464 18.559 19.000 0.039 0.000 0.819 418 A HN 0.529 nan 8.150 nan 0.000 0.445 419 L N -0.621 120.626 121.223 0.039 0.000 2.046 419 L HA -0.126 4.214 4.340 0.000 0.000 0.208 419 L C 2.488 179.378 176.870 0.034 0.000 1.077 419 L CA 1.536 56.396 54.840 0.033 0.000 0.747 419 L CB -0.239 41.839 42.059 0.032 0.000 0.896 419 L HN 0.557 nan 8.230 nan 0.000 0.432 420 I N -0.671 119.923 120.570 0.040 0.000 2.439 420 I HA -0.280 3.890 4.170 0.000 0.000 0.251 420 I C 2.682 178.824 176.117 0.043 0.000 1.139 420 I CA 0.892 62.215 61.300 0.039 0.000 1.438 420 I CB 0.014 38.041 38.000 0.044 0.000 1.085 420 I HN 0.163 nan 8.210 nan 0.000 0.427 421 R N 0.441 120.972 120.500 0.051 0.000 2.066 421 R HA -0.095 4.245 4.340 0.000 0.000 0.232 421 R C 2.008 178.330 176.300 0.037 0.000 1.131 421 R CA 2.097 58.228 56.100 0.052 0.000 0.955 421 R CB -0.955 29.383 30.300 0.064 0.000 0.851 421 R HN 0.279 nan 8.270 nan 0.000 0.432 422 V N 0.887 120.820 119.914 0.033 0.000 2.427 422 V HA -0.158 3.962 4.120 0.000 0.000 0.248 422 V C 2.282 178.388 176.094 0.020 0.000 1.051 422 V CA 1.776 64.091 62.300 0.024 0.000 1.048 422 V CB -0.719 31.117 31.823 0.022 0.000 0.666 422 V HN 0.550 nan 8.190 nan 0.000 0.456 423 A N 0.687 123.520 122.820 0.021 0.000 1.902 423 A HA -0.222 4.098 4.320 0.000 0.000 0.217 423 A C 2.537 180.130 177.584 0.015 0.000 1.181 423 A CA 2.322 54.369 52.037 0.017 0.000 0.623 423 A CB -0.753 18.258 19.000 0.018 0.000 0.818 423 A HN 0.695 nan 8.150 nan 0.000 0.443 424 S N -0.406 115.305 115.700 0.018 0.000 2.402 424 S HA -0.112 4.358 4.470 0.000 0.000 0.229 424 S C 1.765 176.371 174.600 0.010 0.000 1.021 424 S CA 1.191 59.400 58.200 0.014 0.000 0.974 424 S CB -0.272 62.938 63.200 0.017 0.000 0.800 424 S HN 0.476 nan 8.310 nan 0.000 0.484 425 K N 1.110 121.517 120.400 0.012 0.000 2.280 425 K HA 0.110 4.430 4.320 0.000 0.000 0.202 425 K C 1.240 177.844 176.600 0.007 0.000 1.047 425 K CA 0.790 57.083 56.287 0.009 0.000 0.942 425 K CB -0.359 32.148 32.500 0.011 0.000 0.739 425 K HN 0.499 nan 8.250 nan 0.000 0.457 426 L N -0.086 121.141 121.223 0.007 0.000 2.818 426 L HA 0.208 4.548 4.340 0.000 0.000 0.243 426 L C 1.688 178.561 176.870 0.004 0.000 1.185 426 L CA -0.276 54.567 54.840 0.005 0.000 0.988 426 L CB 0.174 42.236 42.059 0.006 0.000 1.292 426 L HN -0.086 nan 8.230 nan 0.000 0.519 427 A N -0.224 122.599 122.820 0.004 0.000 2.131 427 A HA -0.186 4.134 4.320 0.000 0.000 0.220 427 A C 1.587 179.172 177.584 0.002 0.000 1.158 427 A CA 1.648 53.687 52.037 0.003 0.000 0.665 427 A CB -0.208 18.794 19.000 0.002 0.000 0.795 427 A HN 0.326 nan 8.150 nan 0.000 0.460 428 D N -1.493 118.907 120.400 0.001 0.000 2.360 428 D HA 0.160 4.800 4.640 0.000 0.000 0.210 428 D C 0.260 176.561 176.300 0.001 0.000 1.047 428 D CA -0.207 53.794 54.000 0.001 0.000 0.854 428 D CB -0.030 40.770 40.800 0.000 0.000 0.936 428 D HN 0.354 nan 8.370 nan 0.000 0.514 429 L N 1.801 123.025 121.223 0.001 0.000 2.455 429 L HA 0.148 4.488 4.340 0.000 0.000 0.272 429 L C 0.123 176.994 176.870 0.001 0.000 1.174 429 L CA 0.483 55.324 54.840 0.001 0.000 0.869 429 L CB 0.196 42.257 42.059 0.002 0.000 1.130 429 L HN -0.213 nan 8.230 nan 0.000 0.474 430 R N 3.245 123.746 120.500 0.001 0.000 2.912 430 R HA 0.722 5.062 4.340 0.000 0.000 0.262 430 R C -0.139 176.162 176.300 0.001 0.000 1.057 430 R CA -0.350 55.750 56.100 0.001 0.000 0.981 430 R CB 1.420 31.721 30.300 0.001 0.000 1.201 430 R HN 0.813 nan 8.270 nan 0.000 0.484 431 G N -0.338 108.463 108.800 0.001 0.000 3.122 431 G HA2 0.208 4.168 3.960 0.000 0.000 0.180 431 G HA3 0.208 4.168 3.960 0.000 0.000 0.180 431 G C 0.046 174.946 174.900 0.001 0.000 1.279 431 G CA -0.186 44.915 45.100 0.001 0.000 0.987 431 G HN 0.413 nan 8.290 nan 0.000 0.589 432 Q N -0.653 119.147 119.800 0.001 0.000 2.302 432 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 432 Q C 0.133 176.133 176.000 0.001 0.000 0.936 432 Q CA 0.856 56.659 55.803 0.001 0.000 0.886 432 Q CB 0.214 28.953 28.738 0.001 0.000 0.986 432 Q HN 0.642 nan 8.270 nan 0.000 0.487 433 N N -1.999 116.701 118.700 0.001 0.000 2.972 433 N HA 0.083 4.823 4.740 0.000 0.000 0.262 433 N C -0.090 175.421 175.510 0.002 0.000 1.478 433 N CA -0.559 52.491 53.050 0.001 0.000 0.841 433 N CB 0.456 38.944 38.487 0.002 0.000 1.512 433 N HN -0.291 nan 8.380 nan 0.000 0.548 434 E N -0.327 119.874 120.200 0.001 0.000 2.150 434 E HA -0.121 4.229 4.350 0.000 0.000 0.193 434 E C 0.429 177.030 176.600 0.002 0.000 0.985 434 E CA 1.510 57.911 56.400 0.002 0.000 0.814 434 E CB -0.330 29.371 29.700 0.001 0.000 0.752 434 E HN 0.586 nan 8.360 nan 0.000 0.466 435 D N 0.299 120.700 120.400 0.003 0.000 2.104 435 D HA -0.173 4.467 4.640 0.000 0.000 0.194 435 D C 1.907 178.209 176.300 0.003 0.000 0.994 435 D CA 1.147 55.149 54.000 0.003 0.000 0.830 435 D CB -0.283 40.519 40.800 0.004 0.000 0.959 435 D HN 0.378 nan 8.370 nan 0.000 0.452 436 Q N 0.148 119.950 119.800 0.003 0.000 2.135 436 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 436 Q C 1.860 177.862 176.000 0.003 0.000 0.981 436 Q CA 0.790 56.595 55.803 0.003 0.000 0.856 436 Q CB -0.081 28.658 28.738 0.002 0.000 0.902 436 Q HN 0.243 nan 8.270 nan 0.000 0.425 437 N N 0.096 118.797 118.700 0.002 0.000 2.120 437 N HA -0.121 4.619 4.740 0.000 0.000 0.188 437 N C 1.810 177.322 175.510 0.003 0.000 1.024 437 N CA 0.964 54.016 53.050 0.002 0.000 0.852 437 N CB -0.295 38.193 38.487 0.002 0.000 1.003 437 N HN 0.041 nan 8.380 nan 0.000 0.424 438 V N 0.580 120.496 119.914 0.003 0.000 2.427 438 V HA -0.111 4.009 4.120 0.000 0.000 0.248 438 V C 2.352 178.449 176.094 0.004 0.000 1.051 438 V CA 1.869 64.171 62.300 0.004 0.000 1.048 438 V CB -1.127 30.698 31.823 0.004 0.000 0.666 438 V HN 0.341 nan 8.190 nan 0.000 0.456 439 G N 0.073 108.876 108.800 0.005 0.000 2.418 439 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 439 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 439 G C 1.567 176.470 174.900 0.005 0.000 1.158 439 G CA 1.055 46.158 45.100 0.005 0.000 0.771 439 G HN 0.493 nan 8.290 nan 0.000 0.545 440 I N 0.365 120.937 120.570 0.004 0.000 2.179 440 I HA -0.145 4.025 4.170 0.000 0.000 0.242 440 I C 2.706 178.826 176.117 0.005 0.000 1.088 440 I CA 1.045 62.347 61.300 0.004 0.000 1.357 440 I CB -0.090 37.912 38.000 0.003 0.000 1.051 440 I HN -0.018 nan 8.210 nan 0.000 0.409 441 K N 0.506 120.909 120.400 0.005 0.000 2.147 441 K HA -0.074 4.246 4.320 0.000 0.000 0.205 441 K C 2.164 178.768 176.600 0.006 0.000 1.049 441 K CA 0.980 57.270 56.287 0.005 0.000 0.936 441 K CB -0.633 31.870 32.500 0.004 0.000 0.722 441 K HN 0.212 nan 8.250 nan 0.000 0.446 442 V N 1.668 121.586 119.914 0.006 0.000 2.332 442 V HA -0.276 3.844 4.120 0.000 0.000 0.248 442 V C 2.465 178.564 176.094 0.009 0.000 1.055 442 V CA 2.019 64.323 62.300 0.008 0.000 1.038 442 V CB -0.735 31.093 31.823 0.008 0.000 0.651 442 V HN 0.302 nan 8.190 nan 0.000 0.450 443 A N 0.008 122.833 122.820 0.008 0.000 1.845 443 A HA -0.161 4.159 4.320 0.000 0.000 0.215 443 A C 2.134 179.724 177.584 0.010 0.000 1.195 443 A CA 1.898 53.941 52.037 0.009 0.000 0.616 443 A CB -0.653 18.352 19.000 0.008 0.000 0.832 443 A HN 0.504 nan 8.150 nan 0.000 0.443 444 L N -1.204 120.024 121.223 0.009 0.000 2.187 444 L HA -0.190 4.150 4.340 0.000 0.000 0.213 444 L C 2.805 179.681 176.870 0.011 0.000 1.100 444 L CA 1.238 56.084 54.840 0.010 0.000 0.765 444 L CB -0.620 41.444 42.059 0.009 0.000 0.904 444 L HN 0.380 nan 8.230 nan 0.000 0.437 445 R N 0.191 120.696 120.500 0.010 0.000 2.062 445 R HA -0.033 4.307 4.340 0.000 0.000 0.226 445 R C 2.522 178.828 176.300 0.011 0.000 1.125 445 R CA 1.199 57.304 56.100 0.009 0.000 0.966 445 R CB -0.365 29.939 30.300 0.008 0.000 0.861 445 R HN 0.321 nan 8.270 nan 0.000 0.433 446 A N 1.130 123.957 122.820 0.012 0.000 1.978 446 A HA -0.180 4.140 4.320 0.000 0.000 0.220 446 A C 2.107 179.701 177.584 0.017 0.000 1.170 446 A CA 1.417 53.462 52.037 0.014 0.000 0.636 446 A CB -0.475 18.534 19.000 0.015 0.000 0.810 446 A HN 0.233 nan 8.150 nan 0.000 0.448 447 M N -0.552 119.058 119.600 0.017 0.000 2.446 447 M HA -0.154 4.326 4.480 0.000 0.000 0.263 447 M C 1.399 177.712 176.300 0.022 0.000 1.066 447 M CA 1.224 56.536 55.300 0.020 0.000 1.087 447 M CB -0.336 32.276 32.600 0.019 0.000 1.406 447 M HN 0.473 nan 8.290 nan 0.000 0.459 448 E N 0.159 120.370 120.200 0.019 0.000 2.481 448 E HA 0.024 4.374 4.350 0.000 0.000 0.195 448 E C 2.001 178.611 176.600 0.017 0.000 1.047 448 E CA 0.372 56.782 56.400 0.018 0.000 0.867 448 E CB 0.053 29.761 29.700 0.014 0.000 0.858 448 E HN 0.489 nan 8.360 nan 0.000 0.513 449 A N 2.592 125.422 122.820 0.017 0.000 1.841 449 A HA -0.144 4.176 4.320 0.000 0.000 0.216 449 A C -0.293 177.301 177.584 0.018 0.000 1.199 449 A CA 1.291 53.337 52.037 0.016 0.000 0.621 449 A CB -1.554 17.456 19.000 0.016 0.000 0.835 449 A HN 0.114 nan 8.150 nan 0.000 0.445 450 P HA -0.206 nan 4.420 nan 0.000 0.214 450 P C 1.862 179.178 177.300 0.027 0.000 1.169 450 P CA 1.345 64.460 63.100 0.024 0.000 0.908 450 P CB -0.177 31.539 31.700 0.028 0.000 0.791 451 L N -0.722 120.519 121.223 0.030 0.000 1.970 451 L HA -0.226 4.114 4.340 0.000 0.000 0.212 451 L C 2.554 179.434 176.870 0.018 0.000 1.071 451 L CA 1.910 56.771 54.840 0.035 0.000 0.751 451 L CB -0.474 41.609 42.059 0.041 0.000 0.889 451 L HN -0.194 nan 8.230 nan 0.000 0.432 452 R N -0.874 119.630 120.500 0.007 0.000 2.117 452 R HA -0.265 4.075 4.340 0.000 0.000 0.243 452 R C 2.302 178.601 176.300 -0.001 0.000 1.143 452 R CA 1.844 57.940 56.100 -0.006 0.000 0.968 452 R CB -0.414 29.884 30.300 -0.004 0.000 0.863 452 R HN 0.464 nan 8.270 nan 0.000 0.444 453 Q N 1.094 120.899 119.800 0.009 0.000 1.993 453 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 453 Q C 1.925 177.935 176.000 0.016 0.000 0.984 453 Q CA 1.650 57.459 55.803 0.011 0.000 0.837 453 Q CB -0.281 28.465 28.738 0.013 0.000 0.902 453 Q HN 0.316 nan 8.270 nan 0.000 0.423 454 I N -0.356 120.230 120.570 0.026 0.000 2.145 454 I HA -0.342 3.828 4.170 0.000 0.000 0.244 454 I C 2.116 178.261 176.117 0.047 0.000 1.075 454 I CA 1.385 62.710 61.300 0.040 0.000 1.332 454 I CB -0.541 37.495 38.000 0.059 0.000 1.033 454 I HN 0.087 nan 8.210 nan 0.000 0.410 455 V N 0.490 120.422 119.914 0.030 0.000 2.407 455 V HA -0.258 3.862 4.120 0.000 0.000 0.248 455 V C 2.326 178.420 176.094 -0.001 0.000 1.055 455 V CA 1.650 63.949 62.300 -0.002 0.000 1.049 455 V CB -0.563 31.205 31.823 -0.093 0.000 0.662 455 V HN 0.365 nan 8.190 nan 0.000 0.455 456 L N 0.789 122.012 121.223 0.000 0.000 2.027 456 L HA -0.108 4.232 4.340 0.000 0.000 0.206 456 L C 2.267 179.143 176.870 0.010 0.000 1.074 456 L CA 1.917 56.758 54.840 0.002 0.000 0.745 456 L CB -0.789 41.270 42.059 0.001 0.000 0.898 456 L HN 0.284 nan 8.230 nan 0.000 0.433 457 N N -0.714 117.995 118.700 0.015 0.000 2.149 457 N HA -0.202 4.538 4.740 0.000 0.000 0.188 457 N C 1.710 177.232 175.510 0.021 0.000 1.019 457 N CA 1.777 54.836 53.050 0.016 0.000 0.857 457 N CB -1.034 37.463 38.487 0.016 0.000 0.997 457 N HN 0.414 nan 8.380 nan 0.000 0.426 458 C N 0.217 119.537 119.300 0.034 0.000 2.511 458 C HA 0.201 4.661 4.460 0.000 0.000 0.277 458 C C 1.561 176.574 174.990 0.038 0.000 1.451 458 C CA 0.163 59.209 59.018 0.046 0.000 1.735 458 C CB -1.651 26.144 27.740 0.092 0.000 1.704 458 C HN 0.642 nan 8.230 nan 0.000 0.571 459 G N 1.255 110.069 108.800 0.023 0.000 2.249 459 G HA2 -0.186 3.774 3.960 0.000 0.000 0.273 459 G HA3 -0.186 3.774 3.960 0.000 0.000 0.273 459 G C -0.262 174.649 174.900 0.017 0.000 1.036 459 G CA 0.255 45.365 45.100 0.017 0.000 0.824 459 G HN 0.563 nan 8.290 nan 0.000 0.504 460 E N -0.266 119.941 120.200 0.012 0.000 2.299 460 E HA 0.349 4.699 4.350 0.000 0.000 0.265 460 E C 0.041 176.625 176.600 -0.027 0.000 0.911 460 E CA -0.810 55.588 56.400 -0.003 0.000 0.789 460 E CB 1.112 30.808 29.700 -0.007 0.000 1.246 460 E HN 0.458 nan 8.360 nan 0.000 0.427 461 E N 2.507 122.687 120.200 -0.032 0.000 2.220 461 E HA 0.040 4.390 4.350 0.000 0.000 0.272 461 E C -1.607 174.957 176.600 -0.060 0.000 1.099 461 E CA -1.436 54.943 56.400 -0.034 0.000 0.907 461 E CB 0.718 30.404 29.700 -0.023 0.000 1.022 461 E HN 0.116 nan 8.360 nan 0.000 0.428 462 P HA -0.179 nan 4.420 nan 0.000 0.215 462 P C 1.040 178.307 177.300 -0.056 0.000 1.157 462 P CA 1.103 64.167 63.100 -0.060 0.000 0.868 462 P CB 0.319 31.999 31.700 -0.033 0.000 0.788 463 S N -0.776 114.902 115.700 -0.036 0.000 2.368 463 S HA -0.109 4.361 4.470 0.000 0.000 0.225 463 S C 1.978 176.559 174.600 -0.031 0.000 1.030 463 S CA 1.298 59.482 58.200 -0.027 0.000 0.999 463 S CB -1.183 62.006 63.200 -0.017 0.000 0.844 463 S HN -0.043 nan 8.310 nan 0.000 0.459 464 V N 1.242 121.134 119.914 -0.037 0.000 2.307 464 V HA -0.114 4.006 4.120 0.000 0.000 0.245 464 V C 2.301 178.369 176.094 -0.044 0.000 1.045 464 V CA 1.308 63.588 62.300 -0.032 0.000 1.024 464 V CB -0.791 31.018 31.823 -0.023 0.000 0.651 464 V HN 0.322 nan 8.190 nan 0.000 0.449 465 V N 0.471 120.326 119.914 -0.098 0.000 2.237 465 V HA -0.273 3.847 4.120 0.000 0.000 0.245 465 V C 2.809 178.867 176.094 -0.061 0.000 1.046 465 V CA 2.086 64.291 62.300 -0.158 0.000 1.007 465 V CB -1.309 30.258 31.823 -0.428 0.000 0.638 465 V HN 0.545 nan 8.190 nan 0.000 0.445 466 A N 0.291 123.080 122.820 -0.053 0.000 1.915 466 A HA -0.374 3.946 4.320 0.000 0.000 0.220 466 A C 2.025 179.615 177.584 0.010 0.000 1.198 466 A CA 2.771 54.802 52.037 -0.009 0.000 0.647 466 A CB -0.969 18.024 19.000 -0.012 0.000 0.825 466 A HN 0.619 nan 8.150 nan 0.000 0.456 467 N N -0.613 118.086 118.700 -0.002 0.000 2.043 467 N HA -0.106 4.634 4.740 0.000 0.000 0.193 467 N C 1.823 177.337 175.510 0.006 0.000 1.037 467 N CA 2.171 55.220 53.050 -0.001 0.000 0.851 467 N CB -0.722 37.759 38.487 -0.011 0.000 1.027 467 N HN 0.562 nan 8.380 nan 0.000 0.422 468 T N -0.088 114.469 114.554 0.004 0.000 2.759 468 T HA -0.086 4.264 4.350 0.000 0.000 0.269 468 T C 2.057 176.810 174.700 0.089 0.000 1.042 468 T CA 1.120 63.211 62.100 -0.014 0.000 1.140 468 T CB -0.535 68.279 68.868 -0.090 0.000 0.864 468 T HN -0.011 nan 8.240 nan 0.000 0.455 469 V N 1.529 121.530 119.914 0.144 0.000 2.427 469 V HA -0.121 3.999 4.120 0.000 0.000 0.248 469 V C 2.391 178.569 176.094 0.140 0.000 1.051 469 V CA 1.395 63.818 62.300 0.204 0.000 1.048 469 V CB -0.495 31.428 31.823 0.167 0.000 0.666 469 V HN 0.463 nan 8.190 nan 0.000 0.456 470 K N 0.297 120.741 120.400 0.074 0.000 2.504 470 K HA -0.004 4.316 4.320 0.000 0.000 0.195 470 K C 1.993 178.602 176.600 0.015 0.000 1.036 470 K CA 0.945 57.257 56.287 0.041 0.000 0.984 470 K CB -0.186 32.327 32.500 0.022 0.000 0.788 470 K HN 0.575 nan 8.250 nan 0.000 0.488 471 G N 0.853 109.656 108.800 0.006 0.000 2.603 471 G HA2 0.003 3.963 3.960 0.000 0.000 0.214 471 G HA3 0.003 3.963 3.960 0.000 0.000 0.214 471 G C 0.738 175.561 174.900 -0.127 0.000 1.140 471 G CA 0.222 45.289 45.100 -0.055 0.000 0.800 471 G HN 0.305 nan 8.290 nan 0.000 0.533 472 G N -0.883 107.852 108.800 -0.108 0.000 2.525 472 G HA2 0.500 4.460 3.960 0.000 0.000 0.287 472 G HA3 0.500 4.460 3.960 0.000 0.000 0.287 472 G C -1.239 173.603 174.900 -0.097 0.000 1.350 472 G CA -0.351 44.567 45.100 -0.304 0.000 1.039 472 G HN 0.061 nan 8.290 nan 0.000 0.513 473 D N -2.184 118.172 120.400 -0.074 0.000 2.552 473 D HA 0.520 5.160 4.640 0.000 0.000 0.239 473 D C 0.954 177.299 176.300 0.075 0.000 1.139 473 D CA 0.703 54.705 54.000 0.003 0.000 0.914 473 D CB 2.050 42.828 40.800 -0.035 0.000 1.461 473 D HN 0.808 nan 8.370 nan 0.000 0.462 474 G N 1.983 110.819 108.800 0.061 0.000 2.646 474 G HA2 -0.364 3.596 3.960 0.000 0.000 0.324 474 G HA3 -0.364 3.596 3.960 0.000 0.000 0.324 474 G C 0.377 175.333 174.900 0.093 0.000 1.195 474 G CA 0.761 45.901 45.100 0.068 0.000 0.976 474 G HN 0.594 nan 8.290 nan 0.000 0.546 475 N N -0.301 118.464 118.700 0.108 0.000 2.401 475 N HA 0.388 5.128 4.740 0.000 0.000 0.264 475 N C -0.305 175.293 175.510 0.147 0.000 1.238 475 N CA -0.156 52.958 53.050 0.106 0.000 0.889 475 N CB 0.637 39.164 38.487 0.067 0.000 1.196 475 N HN 0.589 nan 8.380 nan 0.000 0.511 476 Y N 0.765 121.098 120.300 0.055 0.000 2.319 476 Y HA 0.592 5.142 4.550 0.000 0.000 0.328 476 Y C 0.628 176.598 175.900 0.117 0.000 1.133 476 Y CA -0.045 58.104 58.100 0.081 0.000 1.265 476 Y CB 0.500 39.002 38.460 0.070 0.000 1.218 476 Y HN 0.061 nan 8.280 nan 0.000 0.508 477 G N 3.596 112.237 108.800 -0.264 0.000 2.561 477 G HA2 0.114 4.074 3.960 0.000 0.000 0.310 477 G HA3 0.114 4.074 3.960 0.000 0.000 0.310 477 G C -2.470 172.413 174.900 -0.028 0.000 1.292 477 G CA -1.059 44.024 45.100 -0.028 0.000 0.811 477 G HN 0.604 nan 8.290 nan 0.000 0.482 478 Y N 2.002 122.267 120.300 -0.059 0.000 2.477 478 Y HA 0.462 5.012 4.550 0.000 0.000 0.349 478 Y C 0.653 176.394 175.900 -0.264 0.000 0.977 478 Y CA -1.210 56.732 58.100 -0.263 0.000 1.214 478 Y CB 0.689 39.103 38.460 -0.076 0.000 1.124 478 Y HN 0.414 nan 8.280 nan 0.000 0.521 479 N N 5.112 123.353 118.700 -0.765 0.000 2.396 479 N HA -0.053 4.687 4.740 0.000 0.000 0.287 479 N C 0.794 175.783 175.510 -0.869 0.000 1.316 479 N CA 0.774 53.440 53.050 -0.640 0.000 0.972 479 N CB 0.590 38.764 38.487 -0.521 0.000 1.341 479 N HN 0.866 nan 8.380 nan 0.000 0.487 480 A N 3.109 125.630 122.820 -0.498 0.000 2.178 480 A HA 0.013 4.333 4.320 0.000 0.000 0.218 480 A C 1.804 179.261 177.584 -0.212 0.000 1.157 480 A CA 1.605 53.474 52.037 -0.280 0.000 0.689 480 A CB -0.156 18.834 19.000 -0.017 0.000 0.787 480 A HN 0.700 nan 8.150 nan 0.000 0.465 481 A N -1.147 121.526 122.820 -0.244 0.000 1.969 481 A HA 0.185 4.505 4.320 0.000 0.000 0.205 481 A C 2.082 179.566 177.584 -0.166 0.000 1.364 481 A CA 1.545 53.489 52.037 -0.155 0.000 0.756 481 A CB -0.546 18.384 19.000 -0.116 0.000 0.988 481 A HN 0.716 nan 8.150 nan 0.000 0.490 482 T N -1.058 113.369 114.554 -0.212 0.000 3.105 482 T HA 0.235 4.585 4.350 0.000 0.000 0.253 482 T C -0.121 174.440 174.700 -0.231 0.000 1.047 482 T CA 0.680 62.673 62.100 -0.178 0.000 0.944 482 T CB -0.681 68.103 68.868 -0.140 0.000 1.016 482 T HN 0.619 nan 8.240 nan 0.000 0.544 483 E N 0.448 120.419 120.200 -0.382 0.000 2.230 483 E HA -0.196 4.154 4.350 0.000 0.000 0.206 483 E C -0.545 175.791 176.600 -0.440 0.000 1.309 483 E CA 0.496 56.616 56.400 -0.466 0.000 0.697 483 E CB -2.311 27.304 29.700 -0.141 0.000 1.146 483 E HN 0.779 nan 8.360 nan 0.000 0.363 484 E N -0.657 119.168 120.200 -0.625 0.000 2.450 484 E HA 0.694 5.044 4.350 0.000 0.000 0.272 484 E C -1.039 175.114 176.600 -0.745 0.000 0.967 484 E CA -0.926 55.182 56.400 -0.486 0.000 0.818 484 E CB 1.355 30.915 29.700 -0.232 0.000 1.401 484 E HN 0.201 nan 8.360 nan 0.000 0.450 485 Y N -1.135 119.061 120.300 -0.172 0.000 2.504 485 Y HA 0.594 5.144 4.550 0.000 0.000 0.344 485 Y C 0.169 175.899 175.900 -0.283 0.000 1.023 485 Y CA -0.735 57.154 58.100 -0.352 0.000 1.020 485 Y CB 2.888 41.136 38.460 -0.354 0.000 1.282 485 Y HN 0.654 nan 8.280 nan 0.000 0.454 486 G N 3.458 112.111 108.800 -0.245 0.000 2.599 486 G HA2 0.038 3.998 3.960 0.000 0.000 0.235 486 G HA3 0.038 3.998 3.960 0.000 0.000 0.235 486 G C -0.997 173.919 174.900 0.027 0.000 3.235 486 G CA -0.620 44.489 45.100 0.015 0.000 0.824 486 G HN 0.855 nan 8.290 nan 0.000 0.510 487 N N 0.537 119.263 118.700 0.042 0.000 2.556 487 N HA -0.143 4.597 4.740 0.000 0.000 0.276 487 N C 1.639 177.148 175.510 -0.000 0.000 1.259 487 N CA 0.832 53.914 53.050 0.054 0.000 0.654 487 N CB -0.389 38.139 38.487 0.069 0.000 0.889 487 N HN 0.396 nan 8.380 nan 0.000 0.547 488 M N 2.144 121.735 119.600 -0.014 0.000 2.089 488 M HA -0.217 4.263 4.480 0.000 0.000 0.257 488 M C 2.105 178.394 176.300 -0.019 0.000 1.071 488 M CA 1.791 57.072 55.300 -0.033 0.000 1.096 488 M CB -0.575 32.014 32.600 -0.018 0.000 1.330 488 M HN 0.582 nan 8.290 nan 0.000 0.403 489 I N 0.067 120.638 120.570 0.002 0.000 2.179 489 I HA -0.291 3.879 4.170 0.000 0.000 0.242 489 I C 1.947 178.062 176.117 -0.002 0.000 1.088 489 I CA 1.262 62.563 61.300 0.003 0.000 1.357 489 I CB -0.622 37.386 38.000 0.013 0.000 1.051 489 I HN 0.228 nan 8.210 nan 0.000 0.409 490 D N 0.937 121.338 120.400 0.002 0.000 2.218 490 D HA -0.140 4.500 4.640 0.000 0.000 0.204 490 D C 1.847 178.141 176.300 -0.011 0.000 0.976 490 D CA 1.206 55.205 54.000 -0.000 0.000 0.853 490 D CB -0.085 40.719 40.800 0.007 0.000 0.939 490 D HN 0.467 nan 8.370 nan 0.000 0.481 491 M N -2.968 116.619 119.600 -0.022 0.000 2.549 491 M HA 0.415 4.895 4.480 0.000 0.000 0.273 491 M C 0.944 177.219 176.300 -0.042 0.000 1.213 491 M CA 0.205 55.483 55.300 -0.037 0.000 0.976 491 M CB 0.673 33.241 32.600 -0.054 0.000 1.457 491 M HN -0.077 nan 8.290 nan 0.000 0.485 492 G N 2.227 111.009 108.800 -0.030 0.000 2.143 492 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 492 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 492 G C -0.199 174.682 174.900 -0.032 0.000 0.991 492 G CA 0.062 45.146 45.100 -0.027 0.000 0.689 492 G HN 0.624 nan 8.290 nan 0.000 0.522 493 I N 1.046 121.594 120.570 -0.037 0.000 2.388 493 I HA 0.578 4.748 4.170 0.000 0.000 0.281 493 I C 0.118 176.224 176.117 -0.018 0.000 1.046 493 I CA -0.929 60.349 61.300 -0.037 0.000 1.187 493 I CB 0.683 38.646 38.000 -0.061 0.000 1.351 493 I HN 0.230 nan 8.210 nan 0.000 0.472 494 L N 2.938 124.156 121.223 -0.009 0.000 2.469 494 L HA 0.786 5.126 4.340 0.000 0.000 0.256 494 L C -1.355 175.520 176.870 0.007 0.000 1.006 494 L CA -0.718 54.123 54.840 0.002 0.000 0.832 494 L CB 1.635 43.696 42.059 0.004 0.000 1.421 494 L HN 0.052 nan 8.230 nan 0.000 0.410 495 D N 0.138 120.546 120.400 0.014 0.000 2.457 495 D HA 0.503 5.143 4.640 0.000 0.000 0.240 495 D C -2.755 173.557 176.300 0.021 0.000 1.041 495 D CA -1.255 52.756 54.000 0.019 0.000 0.861 495 D CB 2.407 43.220 40.800 0.023 0.000 1.394 495 D HN 0.378 nan 8.370 nan 0.000 0.473 496 P HA 0.041 nan 4.420 nan 0.000 0.265 496 P C 0.861 178.178 177.300 0.027 0.000 1.193 496 P CA 0.090 63.205 63.100 0.025 0.000 0.765 496 P CB 0.557 32.275 31.700 0.030 0.000 0.823 497 T N 2.271 116.839 114.554 0.024 0.000 2.737 497 T HA -0.219 4.131 4.350 0.000 0.000 0.269 497 T C 1.618 176.334 174.700 0.027 0.000 1.040 497 T CA 1.372 63.486 62.100 0.024 0.000 1.142 497 T CB -0.322 68.558 68.868 0.020 0.000 0.861 497 T HN 0.496 nan 8.240 nan 0.000 0.456 498 K N 0.912 121.329 120.400 0.029 0.000 2.063 498 K HA -0.134 4.186 4.320 0.000 0.000 0.208 498 K C 2.439 179.069 176.600 0.050 0.000 1.048 498 K CA 1.628 57.936 56.287 0.036 0.000 0.928 498 K CB -0.353 32.169 32.500 0.037 0.000 0.713 498 K HN 0.374 nan 8.250 nan 0.000 0.442 499 V N -0.954 118.990 119.914 0.049 0.000 2.453 499 V HA -0.151 3.969 4.120 0.000 0.000 0.247 499 V C 1.742 177.870 176.094 0.056 0.000 1.048 499 V CA 2.230 64.565 62.300 0.057 0.000 1.049 499 V CB -0.747 31.105 31.823 0.049 0.000 0.672 499 V HN 0.276 nan 8.190 nan 0.000 0.457 500 T N 0.374 114.954 114.554 0.044 0.000 2.777 500 T HA -0.106 4.244 4.350 0.000 0.000 0.266 500 T C 1.977 176.701 174.700 0.039 0.000 1.040 500 T CA 1.904 64.028 62.100 0.040 0.000 1.141 500 T CB -0.362 68.525 68.868 0.033 0.000 0.868 500 T HN 0.595 nan 8.240 nan 0.000 0.444 501 R N 1.069 121.588 120.500 0.032 0.000 2.070 501 R HA -0.094 4.246 4.340 0.000 0.000 0.233 501 R C 2.562 178.874 176.300 0.020 0.000 1.137 501 R CA 1.801 57.912 56.100 0.018 0.000 0.945 501 R CB -0.403 29.903 30.300 0.010 0.000 0.845 501 R HN 0.241 nan 8.270 nan 0.000 0.430 502 S N 0.615 116.349 115.700 0.058 0.000 2.368 502 S HA -0.145 4.325 4.470 0.000 0.000 0.225 502 S C 2.037 176.759 174.600 0.204 0.000 1.030 502 S CA 1.187 59.464 58.200 0.127 0.000 0.999 502 S CB -0.314 63.018 63.200 0.220 0.000 0.844 502 S HN 0.580 nan 8.310 nan 0.000 0.459 503 A N 1.419 124.327 122.820 0.146 0.000 1.883 503 A HA -0.110 4.210 4.320 0.000 0.000 0.217 503 A C 2.153 179.799 177.584 0.104 0.000 1.186 503 A CA 1.635 53.749 52.037 0.129 0.000 0.624 503 A CB -0.771 18.276 19.000 0.078 0.000 0.822 503 A HN 0.419 nan 8.150 nan 0.000 0.444 504 L N -0.408 120.851 121.223 0.060 0.000 2.027 504 L HA -0.157 4.183 4.340 0.000 0.000 0.206 504 L C 2.484 179.362 176.870 0.012 0.000 1.074 504 L CA 2.332 57.192 54.840 0.033 0.000 0.745 504 L CB -0.815 41.254 42.059 0.018 0.000 0.898 504 L HN 0.509 nan 8.230 nan 0.000 0.433 505 Q N -1.751 118.028 119.800 -0.035 0.000 2.050 505 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 505 Q C 2.176 178.096 176.000 -0.134 0.000 0.980 505 Q CA 2.191 57.917 55.803 -0.129 0.000 0.840 505 Q CB -0.324 28.267 28.738 -0.245 0.000 0.898 505 Q HN 0.525 nan 8.270 nan 0.000 0.424 506 Y N 0.008 120.314 120.300 0.010 0.000 2.200 506 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 506 Y C 2.344 178.249 175.900 0.009 0.000 1.137 506 Y CA 1.003 59.109 58.100 0.010 0.000 1.163 506 Y CB -0.635 37.831 38.460 0.010 0.000 0.988 506 Y HN 0.146 nan 8.280 nan 0.000 0.518 507 A N 0.090 123.003 122.820 0.155 0.000 1.883 507 A HA -0.173 4.147 4.320 0.000 0.000 0.217 507 A C 2.465 180.085 177.584 0.060 0.000 1.186 507 A CA 2.058 54.149 52.037 0.091 0.000 0.624 507 A CB -1.285 17.755 19.000 0.067 0.000 0.822 507 A HN 0.398 nan 8.150 nan 0.000 0.444 508 A N -0.886 121.957 122.820 0.039 0.000 1.933 508 A HA -0.073 4.247 4.320 0.000 0.000 0.218 508 A C 2.453 180.050 177.584 0.021 0.000 1.175 508 A CA 2.119 54.168 52.037 0.020 0.000 0.628 508 A CB -0.942 18.059 19.000 0.002 0.000 0.814 508 A HN 0.602 nan 8.150 nan 0.000 0.444 509 S N -0.806 114.909 115.700 0.025 0.000 2.351 509 S HA -0.160 4.310 4.470 0.000 0.000 0.220 509 S C 1.978 176.606 174.600 0.047 0.000 1.035 509 S CA 1.930 60.148 58.200 0.031 0.000 1.031 509 S CB -0.608 62.621 63.200 0.048 0.000 0.928 509 S HN 0.506 nan 8.310 nan 0.000 0.433 510 V N 1.618 121.572 119.914 0.067 0.000 2.453 510 V HA 0.059 4.179 4.120 0.000 0.000 0.247 510 V C 2.651 178.769 176.094 0.040 0.000 1.048 510 V CA 1.890 64.224 62.300 0.056 0.000 1.049 510 V CB -1.023 30.837 31.823 0.061 0.000 0.672 510 V HN 0.605 nan 8.190 nan 0.000 0.457 511 A N 0.065 122.908 122.820 0.038 0.000 1.902 511 A HA -0.069 4.251 4.320 0.000 0.000 0.217 511 A C 2.348 179.947 177.584 0.024 0.000 1.181 511 A CA 1.948 54.003 52.037 0.029 0.000 0.623 511 A CB -1.380 17.636 19.000 0.027 0.000 0.818 511 A HN 0.636 nan 8.150 nan 0.000 0.443 512 G N -0.180 108.634 108.800 0.023 0.000 2.418 512 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 512 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 512 G C 1.546 176.458 174.900 0.020 0.000 1.158 512 G CA 1.047 46.158 45.100 0.018 0.000 0.771 512 G HN 0.441 nan 8.290 nan 0.000 0.545 513 L N -0.367 120.870 121.223 0.024 0.000 2.093 513 L HA 0.006 4.346 4.340 0.000 0.000 0.208 513 L C 3.064 179.948 176.870 0.024 0.000 1.085 513 L CA 0.862 55.716 54.840 0.024 0.000 0.755 513 L CB -0.281 41.795 42.059 0.028 0.000 0.904 513 L HN 0.230 nan 8.230 nan 0.000 0.435 514 M N -0.717 118.898 119.600 0.025 0.000 2.156 514 M HA -0.159 4.321 4.480 0.000 0.000 0.264 514 M C 2.281 178.595 176.300 0.023 0.000 1.067 514 M CA 1.682 56.997 55.300 0.025 0.000 1.131 514 M CB -0.173 32.443 32.600 0.026 0.000 1.368 514 M HN 0.171 nan 8.290 nan 0.000 0.416 515 I N 0.023 120.605 120.570 0.021 0.000 2.361 515 I HA -0.232 3.938 4.170 0.000 0.000 0.251 515 I C 1.805 177.934 176.117 0.019 0.000 1.133 515 I CA 1.434 62.745 61.300 0.019 0.000 1.413 515 I CB -0.306 37.704 38.000 0.016 0.000 1.073 515 I HN 0.376 nan 8.210 nan 0.000 0.424 516 T N -3.287 111.279 114.554 0.020 0.000 3.223 516 T HA 0.161 4.511 4.350 0.000 0.000 0.259 516 T C 0.491 175.206 174.700 0.025 0.000 1.015 516 T CA -0.310 61.803 62.100 0.022 0.000 0.908 516 T CB -0.466 68.413 68.868 0.019 0.000 1.054 516 T HN -0.059 nan 8.240 nan 0.000 0.567 517 T N 2.277 116.846 114.554 0.026 0.000 2.767 517 T HA 0.321 4.671 4.350 0.000 0.000 0.288 517 T C 0.585 175.305 174.700 0.034 0.000 0.963 517 T CA -0.550 61.567 62.100 0.029 0.000 1.019 517 T CB 1.596 70.480 68.868 0.026 0.000 0.923 517 T HN 0.115 nan 8.240 nan 0.000 0.468 518 E N 0.617 120.844 120.200 0.045 0.000 2.465 518 E HA 0.171 4.521 4.350 0.000 0.000 0.209 518 E C 0.129 176.776 176.600 0.079 0.000 0.951 518 E CA 0.119 56.563 56.400 0.072 0.000 0.997 518 E CB 0.733 30.489 29.700 0.092 0.000 1.025 518 E HN 0.561 nan 8.360 nan 0.000 0.500 519 C N 0.460 119.771 119.300 0.018 0.000 2.985 519 C HA 0.679 5.139 4.460 0.000 0.000 0.314 519 C C -1.399 173.541 174.990 -0.083 0.000 1.215 519 C CA -0.580 58.380 59.018 -0.097 0.000 1.414 519 C CB 0.639 28.330 27.740 -0.081 0.000 1.842 519 C HN 0.126 nan 8.230 nan 0.000 0.477 520 M N 5.000 124.528 119.600 -0.119 0.000 2.267 520 M HA 0.528 5.008 4.480 0.000 0.000 0.289 520 M C -1.192 175.154 176.300 0.076 0.000 1.043 520 M CA -0.490 54.836 55.300 0.044 0.000 0.928 520 M CB 2.079 34.816 32.600 0.227 0.000 1.613 520 M HN 0.374 nan 8.290 nan 0.000 0.450 521 V N 1.540 121.463 119.914 0.014 0.000 2.448 521 V HA 0.768 4.888 4.120 0.000 0.000 0.295 521 V C -0.211 175.823 176.094 -0.101 0.000 1.025 521 V CA -0.387 61.900 62.300 -0.021 0.000 0.859 521 V CB 1.829 33.632 31.823 -0.034 0.000 0.988 521 V HN 0.944 nan 8.190 nan 0.000 0.431 522 T N 2.059 116.504 114.554 -0.182 0.000 2.812 522 T HA 0.352 4.702 4.350 0.000 0.000 0.294 522 T C -1.151 173.436 174.700 -0.189 0.000 1.159 522 T CA -0.597 61.341 62.100 -0.271 0.000 1.008 522 T CB 1.953 70.487 68.868 -0.558 0.000 1.289 522 T HN 0.681 nan 8.240 nan 0.000 0.514 523 D N 1.202 121.503 120.400 -0.165 0.000 2.360 523 D HA 0.250 4.890 4.640 0.000 0.000 0.242 523 D C -0.229 176.013 176.300 -0.096 0.000 1.184 523 D CA -0.262 53.676 54.000 -0.102 0.000 0.930 523 D CB 0.800 41.552 40.800 -0.081 0.000 1.161 523 D HN 0.190 nan 8.370 nan 0.000 0.447 524 L N 2.664 123.858 121.223 -0.048 0.000 2.349 524 L HA 0.215 4.555 4.340 0.000 0.000 0.275 524 L C -1.395 175.461 176.870 -0.024 0.000 1.115 524 L CA -1.087 53.740 54.840 -0.021 0.000 0.820 524 L CB -0.085 41.973 42.059 -0.001 0.000 1.135 524 L HN 0.279 nan 8.230 nan 0.000 0.445 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 525 P CB 0.000 31.707 31.700 0.011 0.000 0.726